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 1kl4_1_D DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYIG ARGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 16 G C 0.000 174.809 174.900 -0.152 0.000 0.946 16 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 17 I N 2.215 122.500 120.570 -0.476 0.000 2.286 17 I HA -0.019 4.154 4.170 0.006 0.000 0.248 17 I C 1.231 177.317 176.117 -0.052 0.000 1.115 17 I CA 1.109 62.211 61.300 -0.329 0.000 1.392 17 I CB -0.371 37.258 38.000 -0.619 0.000 1.065 17 I HN 0.135 nan 8.210 nan 0.000 0.418 18 T N 1.491 115.944 114.554 -0.168 0.000 2.902 18 T HA 0.430 4.784 4.350 0.006 0.000 0.301 18 T C 0.304 174.929 174.700 -0.126 0.000 1.012 18 T CA 0.696 62.700 62.100 -0.161 0.000 1.151 18 T CB 0.738 69.509 68.868 -0.163 0.000 0.946 18 T HN 0.666 nan 8.240 nan 0.000 0.542 19 G N 2.322 111.017 108.800 -0.174 0.000 2.339 19 G HA2 0.252 4.216 3.960 0.006 0.000 0.275 19 G HA3 0.252 4.216 3.960 0.006 0.000 0.275 19 G C -1.002 173.703 174.900 -0.326 0.000 1.323 19 G CA -0.906 44.036 45.100 -0.263 0.000 0.927 19 G HN 0.652 nan 8.290 nan 0.000 0.486 20 T N 0.964 115.256 114.554 -0.435 0.000 2.770 20 T HA 0.602 4.956 4.350 0.006 0.000 0.283 20 T C -1.124 173.214 174.700 -0.602 0.000 0.988 20 T CA 0.137 61.974 62.100 -0.438 0.000 0.957 20 T CB 0.634 69.294 68.868 -0.347 0.000 0.930 20 T HN 0.442 nan 8.240 nan 0.000 0.443 21 W N 2.152 123.196 121.300 -0.427 0.000 2.719 21 W HA 0.676 5.343 4.660 0.012 0.000 0.352 21 W C -0.991 175.312 176.519 -0.360 0.000 1.085 21 W CA -0.916 56.306 57.345 -0.205 0.000 1.187 21 W CB 1.177 30.719 29.460 0.137 0.000 1.417 21 W HN 0.549 nan 8.180 nan 0.000 0.557 22 Y N 2.153 122.762 120.300 0.515 0.000 2.442 22 Y HA 0.270 4.824 4.550 0.007 0.000 0.344 22 Y C 0.471 176.536 175.900 0.274 0.000 0.976 22 Y CA -1.295 56.996 58.100 0.319 0.000 1.040 22 Y CB 1.365 39.922 38.460 0.163 0.000 1.228 22 Y HN 0.411 nan 8.280 nan 0.000 0.451 23 N N 0.749 119.589 118.700 0.233 0.000 2.491 23 N HA 0.147 4.890 4.740 0.006 0.000 0.279 23 N C 0.322 175.846 175.510 0.022 0.000 1.236 23 N CA -0.498 52.475 53.050 -0.128 0.000 0.982 23 N CB 0.587 38.839 38.487 -0.393 0.000 1.194 23 N HN 0.756 nan 8.380 nan 0.000 0.582 24 Q N -0.791 118.993 119.800 -0.025 0.000 2.226 24 Q HA 0.059 4.403 4.340 0.006 0.000 0.204 24 Q C 1.272 177.297 176.000 0.042 0.000 0.975 24 Q CA 1.240 57.060 55.803 0.030 0.000 0.866 24 Q CB -0.234 28.525 28.738 0.035 0.000 0.915 24 Q HN 0.535 nan 8.270 nan 0.000 0.440 25 L N -1.495 119.755 121.223 0.046 0.000 2.592 25 L HA 0.202 4.545 4.340 0.006 0.000 0.227 25 L C 1.092 178.001 176.870 0.064 0.000 1.127 25 L CA 0.419 55.290 54.840 0.052 0.000 0.884 25 L CB 0.388 42.479 42.059 0.053 0.000 1.065 25 L HN 0.401 nan 8.230 nan 0.000 0.457 26 G N -1.049 107.805 108.800 0.089 0.000 2.184 26 G HA2 -0.215 3.748 3.960 0.006 0.000 0.206 26 G HA3 -0.215 3.748 3.960 0.006 0.000 0.206 26 G C 0.220 175.202 174.900 0.137 0.000 0.995 26 G CA -0.048 45.111 45.100 0.098 0.000 0.651 26 G HN 0.224 nan 8.290 nan 0.000 0.511 27 S N 0.491 116.281 115.700 0.150 0.000 2.610 27 S HA 0.706 5.179 4.470 0.006 0.000 0.273 27 S C 0.231 174.883 174.600 0.086 0.000 1.274 27 S CA 0.164 58.429 58.200 0.108 0.000 1.023 27 S CB 1.618 64.906 63.200 0.147 0.000 0.962 27 S HN 0.387 nan 8.310 nan 0.000 0.523 28 T N 2.719 117.230 114.554 -0.070 0.000 2.807 28 T HA 0.495 4.849 4.350 0.006 0.000 0.279 28 T C -1.154 173.361 174.700 -0.307 0.000 0.993 28 T CA -0.325 61.685 62.100 -0.150 0.000 0.970 28 T CB 0.525 69.346 68.868 -0.078 0.000 0.950 28 T HN 0.443 nan 8.240 nan 0.000 0.441 29 F N 4.481 124.185 119.950 -0.411 0.000 2.445 29 F HA 0.634 5.164 4.527 0.005 0.000 0.348 29 F C -1.222 174.408 175.800 -0.284 0.000 1.125 29 F CA -1.523 56.231 58.000 -0.410 0.000 0.983 29 F CB 0.421 39.149 39.000 -0.453 0.000 1.198 29 F HN 0.441 nan 8.300 nan 0.000 0.436 30 I N 7.726 128.039 120.570 -0.429 0.000 2.307 30 I HA 0.429 4.603 4.170 0.006 0.000 0.289 30 I C -0.806 174.942 176.117 -0.615 0.000 1.021 30 I CA -0.902 60.138 61.300 -0.434 0.000 1.224 30 I CB 1.394 39.241 38.000 -0.254 0.000 1.376 30 I HN 0.440 nan 8.210 nan 0.000 0.470 31 V N 5.720 125.210 119.914 -0.707 0.000 2.823 31 V HA 0.600 4.724 4.120 0.006 0.000 0.312 31 V C -0.407 175.434 176.094 -0.421 0.000 1.072 31 V CA -0.020 61.850 62.300 -0.717 0.000 0.937 31 V CB 2.672 33.775 31.823 -1.201 0.000 1.013 31 V HN 0.744 nan 8.190 nan 0.000 0.430 32 T N 5.269 119.622 114.554 -0.335 0.000 2.824 32 T HA 0.731 5.085 4.350 0.006 0.000 0.282 32 T C -0.387 174.171 174.700 -0.235 0.000 0.993 32 T CA -0.044 61.912 62.100 -0.239 0.000 0.967 32 T CB 1.474 70.243 68.868 -0.166 0.000 0.960 32 T HN 1.098 nan 8.240 nan 0.000 0.441 33 A N 2.598 125.264 122.820 -0.257 0.000 2.249 33 A HA 0.758 5.082 4.320 0.006 0.000 0.314 33 A C 0.711 178.265 177.584 -0.050 0.000 1.290 33 A CA -0.621 51.239 52.037 -0.296 0.000 0.893 33 A CB 0.243 18.836 19.000 -0.679 0.000 1.165 33 A HN 0.949 nan 8.150 nan 0.000 0.530 34 G N 0.322 109.182 108.800 0.100 0.000 2.504 34 G HA2 0.489 4.452 3.960 0.006 0.000 0.288 34 G HA3 0.489 4.452 3.960 0.006 0.000 0.288 34 G C 0.999 175.996 174.900 0.162 0.000 1.182 34 G CA 0.089 45.249 45.100 0.099 0.000 0.894 34 G HN 1.239 nan 8.290 nan 0.000 0.521 35 A N 0.304 123.172 122.820 0.080 0.000 2.015 35 A HA -0.022 4.302 4.320 0.006 0.000 0.219 35 A C 1.777 179.373 177.584 0.020 0.000 1.163 35 A CA 1.865 53.938 52.037 0.060 0.000 0.646 35 A CB -0.218 18.799 19.000 0.028 0.000 0.806 35 A HN 0.632 nan 8.150 nan 0.000 0.448 36 D N -1.627 118.784 120.400 0.018 0.000 2.324 36 D HA 0.237 4.881 4.640 0.006 0.000 0.235 36 D C 1.128 177.390 176.300 -0.063 0.000 1.095 36 D CA 0.806 54.795 54.000 -0.018 0.000 0.871 36 D CB -0.738 40.060 40.800 -0.003 0.000 0.906 36 D HN 0.728 nan 8.370 nan 0.000 0.522 37 G N -0.613 108.115 108.800 -0.119 0.000 2.176 37 G HA2 -0.151 3.812 3.960 0.006 0.000 0.253 37 G HA3 -0.151 3.812 3.960 0.006 0.000 0.253 37 G C 0.402 175.317 174.900 0.025 0.000 0.979 37 G CA 0.090 45.005 45.100 -0.309 0.000 0.641 37 G HN 0.836 nan 8.290 nan 0.000 0.530 38 A N 0.123 123.041 122.820 0.163 0.000 2.310 38 A HA 0.803 5.127 4.320 0.006 0.000 0.299 38 A C 0.195 177.894 177.584 0.192 0.000 1.147 38 A CA -0.308 51.825 52.037 0.159 0.000 0.818 38 A CB 0.654 19.700 19.000 0.077 0.000 1.096 38 A HN 0.787 nan 8.150 nan 0.000 0.495 39 L N 2.462 123.762 121.223 0.129 0.000 2.296 39 L HA 0.609 4.953 4.340 0.006 0.000 0.286 39 L C 0.129 176.983 176.870 -0.027 0.000 1.023 39 L CA -0.380 54.464 54.840 0.006 0.000 0.812 39 L CB 1.894 43.959 42.059 0.010 0.000 1.223 39 L HN 0.898 nan 8.230 nan 0.000 0.421 40 T N -0.453 114.040 114.554 -0.101 0.000 2.909 40 T HA 0.927 5.281 4.350 0.006 0.000 0.299 40 T C -0.229 174.368 174.700 -0.172 0.000 1.073 40 T CA -0.482 61.564 62.100 -0.090 0.000 0.999 40 T CB 2.583 71.415 68.868 -0.060 0.000 1.098 40 T HN 0.886 nan 8.240 nan 0.000 0.477 41 G N 0.440 109.155 108.800 -0.140 0.000 2.335 41 G HA2 0.595 4.558 3.960 0.006 0.000 0.291 41 G HA3 0.595 4.558 3.960 0.006 0.000 0.291 41 G C -0.968 173.881 174.900 -0.085 0.000 1.261 41 G CA -0.076 44.915 45.100 -0.182 0.000 0.871 41 G HN 1.566 nan 8.290 nan 0.000 0.491 42 T N -2.274 112.229 114.554 -0.085 0.000 2.952 42 T HA 0.650 5.003 4.350 0.006 0.000 0.305 42 T C -1.794 172.971 174.700 0.108 0.000 1.064 42 T CA -0.518 61.604 62.100 0.037 0.000 1.008 42 T CB 1.913 70.793 68.868 0.021 0.000 1.078 42 T HN 0.852 nan 8.240 nan 0.000 0.459 43 Y N 2.977 123.355 120.300 0.130 0.000 2.330 43 Y HA 0.700 5.254 4.550 0.007 0.000 0.336 43 Y C -0.427 175.648 175.900 0.291 0.000 1.036 43 Y CA -1.041 57.200 58.100 0.234 0.000 1.125 43 Y CB 1.046 39.677 38.460 0.285 0.000 1.194 43 Y HN 0.678 nan 8.280 nan 0.000 0.469 44 I N 5.713 126.358 120.570 0.125 0.000 2.448 44 I HA 0.374 4.548 4.170 0.006 0.000 0.281 44 I C 0.611 176.842 176.117 0.190 0.000 1.027 44 I CA -0.673 60.739 61.300 0.187 0.000 1.111 44 I CB 1.407 39.452 38.000 0.075 0.000 1.236 44 I HN 0.759 nan 8.210 nan 0.000 0.452 45 G N 3.362 112.371 108.800 0.348 0.000 2.664 45 G HA2 0.282 4.246 3.960 0.006 0.000 0.242 45 G HA3 0.282 4.246 3.960 0.006 0.000 0.242 45 G C 1.146 176.142 174.900 0.160 0.000 1.225 45 G CA 0.180 45.450 45.100 0.284 0.000 0.849 45 G HN 0.835 nan 8.290 nan 0.000 0.581 46 A N 0.837 123.733 122.820 0.126 0.000 1.954 46 A HA -0.270 4.054 4.320 0.006 0.000 0.222 46 A C 2.384 180.009 177.584 0.069 0.000 1.199 46 A CA 2.464 54.553 52.037 0.088 0.000 0.657 46 A CB -0.582 18.455 19.000 0.062 0.000 0.823 46 A HN 0.764 nan 8.150 nan 0.000 0.463 47 R N -1.142 119.397 120.500 0.064 0.000 2.091 47 R HA -0.014 4.330 4.340 0.006 0.000 0.238 47 R C 1.450 177.776 176.300 0.044 0.000 1.136 47 R CA 1.733 57.860 56.100 0.044 0.000 0.959 47 R CB -0.561 29.759 30.300 0.034 0.000 0.856 47 R HN 1.098 nan 8.270 nan 0.000 0.437 48 G N 0.645 109.482 108.800 0.061 0.000 2.160 48 G HA2 -0.281 3.682 3.960 0.006 0.000 0.244 48 G HA3 -0.281 3.682 3.960 0.006 0.000 0.244 48 G C -0.657 174.259 174.900 0.027 0.000 1.022 48 G CA 0.337 45.469 45.100 0.053 0.000 0.741 48 G HN 0.652 nan 8.290 nan 0.000 0.508 49 N N -0.713 117.994 118.700 0.011 0.000 2.530 49 N HA 0.735 5.478 4.740 0.006 0.000 0.283 49 N C 1.480 176.966 175.510 -0.040 0.000 1.238 49 N CA -0.088 52.947 53.050 -0.025 0.000 0.971 49 N CB 0.905 39.360 38.487 -0.053 0.000 1.195 49 N HN 0.516 nan 8.380 nan 0.000 0.583 50 A N 0.108 122.881 122.820 -0.079 0.000 1.933 50 A HA -0.153 4.171 4.320 0.006 0.000 0.218 50 A C 1.514 179.014 177.584 -0.139 0.000 1.175 50 A CA 1.406 53.396 52.037 -0.078 0.000 0.628 50 A CB -0.762 18.198 19.000 -0.067 0.000 0.814 50 A HN 0.764 nan 8.150 nan 0.000 0.444 51 E N 0.556 120.567 120.200 -0.315 0.000 2.472 51 E HA -0.058 4.296 4.350 0.006 0.000 0.200 51 E C 1.606 178.137 176.600 -0.114 0.000 1.046 51 E CA 0.985 57.157 56.400 -0.379 0.000 0.871 51 E CB -0.212 29.220 29.700 -0.447 0.000 0.806 51 E HN 0.733 nan 8.360 nan 0.000 0.533 52 S N -0.495 115.178 115.700 -0.044 0.000 2.568 52 S HA 0.238 4.712 4.470 0.006 0.000 0.232 52 S C 0.510 175.197 174.600 0.145 0.000 0.975 52 S CA -0.636 57.635 58.200 0.118 0.000 0.949 52 S CB 0.261 63.556 63.200 0.158 0.000 0.829 52 S HN -0.048 nan 8.310 nan 0.000 0.479 53 R N 0.836 121.295 120.500 -0.068 0.000 2.312 53 R HA 0.597 4.940 4.340 0.006 0.000 0.311 53 R C -1.559 174.615 176.300 -0.210 0.000 1.004 53 R CA -0.373 55.733 56.100 0.011 0.000 0.902 53 R CB 0.800 31.107 30.300 0.012 0.000 1.073 53 R HN 0.341 nan 8.270 nan 0.000 0.457 54 Y N 0.134 120.563 120.300 0.214 0.000 2.512 54 Y HA 0.278 4.832 4.550 0.007 0.000 0.348 54 Y C -0.013 175.940 175.900 0.087 0.000 0.990 54 Y CA -1.105 57.083 58.100 0.146 0.000 1.033 54 Y CB 1.635 40.178 38.460 0.138 0.000 1.259 54 Y HN 0.180 nan 8.280 nan 0.000 0.461 55 V N 4.395 124.411 119.914 0.170 0.000 2.614 55 V HA 0.243 4.367 4.120 0.006 0.000 0.291 55 V C -0.280 175.863 176.094 0.080 0.000 1.049 55 V CA -0.328 62.028 62.300 0.093 0.000 1.038 55 V CB 0.593 32.447 31.823 0.053 0.000 0.980 55 V HN 0.565 nan 8.190 nan 0.000 0.481 56 L N 3.391 124.660 121.223 0.077 0.000 2.346 56 L HA 0.994 5.337 4.340 0.006 0.000 0.274 56 L C -0.392 176.521 176.870 0.073 0.000 1.007 56 L CA 0.009 54.909 54.840 0.099 0.000 0.818 56 L CB 2.232 44.373 42.059 0.136 0.000 1.284 56 L HN 0.565 nan 8.230 nan 0.000 0.424 57 T N 1.226 115.856 114.554 0.127 0.000 2.916 57 T HA 0.908 5.262 4.350 0.006 0.000 0.305 57 T C -0.465 174.351 174.700 0.194 0.000 1.119 57 T CA 0.149 62.313 62.100 0.107 0.000 1.008 57 T CB 1.445 70.356 68.868 0.071 0.000 1.129 57 T HN 1.311 nan 8.240 nan 0.000 0.480 58 G N 2.540 111.445 108.800 0.176 0.000 2.650 58 G HA2 0.724 4.688 3.960 0.006 0.000 0.310 58 G HA3 0.724 4.688 3.960 0.006 0.000 0.310 58 G C -1.971 173.043 174.900 0.190 0.000 1.270 58 G CA -0.733 44.507 45.100 0.233 0.000 0.810 58 G HN 0.711 nan 8.290 nan 0.000 0.493 59 R N -1.209 119.423 120.500 0.221 0.000 2.707 59 R HA 0.581 4.925 4.340 0.006 0.000 0.272 59 R C -1.736 174.734 176.300 0.283 0.000 1.011 59 R CA -0.665 55.556 56.100 0.201 0.000 0.893 59 R CB 1.621 31.986 30.300 0.109 0.000 1.233 59 R HN 0.900 nan 8.270 nan 0.000 0.464 60 Y N -1.957 118.375 120.300 0.053 0.000 2.588 60 Y HA 0.462 5.017 4.550 0.009 0.000 0.343 60 Y C -0.828 175.093 175.900 0.035 0.000 1.065 60 Y CA -1.493 56.636 58.100 0.049 0.000 1.038 60 Y CB 1.256 39.734 38.460 0.031 0.000 1.297 60 Y HN 0.426 nan 8.280 nan 0.000 0.467 61 D N 1.680 122.036 120.400 -0.073 0.000 2.344 61 D HA 0.113 4.757 4.640 0.006 0.000 0.253 61 D C 0.689 176.829 176.300 -0.266 0.000 1.255 61 D CA 0.550 54.463 54.000 -0.144 0.000 0.894 61 D CB 0.870 41.679 40.800 0.016 0.000 1.067 61 D HN 0.686 nan 8.370 nan 0.000 0.492 62 S N 2.264 117.677 115.700 -0.477 0.000 2.603 62 S HA 0.200 4.673 4.470 0.006 0.000 0.220 62 S C 0.843 175.395 174.600 -0.080 0.000 0.967 62 S CA -0.139 57.849 58.200 -0.353 0.000 0.920 62 S CB 0.329 63.269 63.200 -0.433 0.000 0.773 62 S HN 0.424 nan 8.310 nan 0.000 0.529 63 A N 2.805 125.594 122.820 -0.052 0.000 3.258 63 A HA 0.557 4.881 4.320 0.006 0.000 0.318 63 A C -2.416 175.181 177.584 0.022 0.000 0.990 63 A CA -1.353 50.682 52.037 -0.003 0.000 0.885 63 A CB 0.277 19.268 19.000 -0.015 0.000 1.090 63 A HN 0.407 nan 8.150 nan 0.000 0.479 64 P HA 0.356 nan 4.420 nan 0.000 0.272 64 P C 0.407 177.743 177.300 0.059 0.000 1.230 64 P CA 0.068 63.210 63.100 0.070 0.000 0.788 64 P CB 0.852 32.621 31.700 0.116 0.000 0.949 65 A N 1.608 124.460 122.820 0.054 0.000 2.492 65 A HA 0.229 4.553 4.320 0.006 0.000 0.236 65 A C 1.258 178.871 177.584 0.050 0.000 1.078 65 A CA 0.576 52.640 52.037 0.045 0.000 0.773 65 A CB -0.655 18.369 19.000 0.041 0.000 1.023 65 A HN 0.660 nan 8.150 nan 0.000 0.504 66 T N -1.815 112.763 114.554 0.041 0.000 3.176 66 T HA 0.178 4.532 4.350 0.006 0.000 0.263 66 T C 0.086 174.809 174.700 0.037 0.000 1.021 66 T CA 0.464 62.590 62.100 0.042 0.000 0.905 66 T CB -0.227 68.663 68.868 0.036 0.000 1.057 66 T HN 0.696 nan 8.240 nan 0.000 0.558 67 D N 0.700 121.121 120.400 0.035 0.000 2.395 67 D HA 0.313 4.957 4.640 0.006 0.000 0.226 67 D C 1.560 177.878 176.300 0.030 0.000 1.146 67 D CA -0.008 54.010 54.000 0.030 0.000 0.830 67 D CB -0.511 40.304 40.800 0.026 0.000 0.958 67 D HN 0.447 nan 8.370 nan 0.000 0.501 68 G N -0.458 108.364 108.800 0.036 0.000 2.195 68 G HA2 -0.270 3.694 3.960 0.006 0.000 0.246 68 G HA3 -0.270 3.694 3.960 0.006 0.000 0.246 68 G C 0.426 175.347 174.900 0.035 0.000 0.984 68 G CA 0.160 45.279 45.100 0.033 0.000 0.633 68 G HN 0.444 nan 8.290 nan 0.000 0.525 69 S N 0.560 116.285 115.700 0.042 0.000 2.603 69 S HA 0.591 5.065 4.470 0.006 0.000 0.268 69 S C 1.113 175.751 174.600 0.063 0.000 1.317 69 S CA 0.015 58.242 58.200 0.046 0.000 1.012 69 S CB 1.409 64.638 63.200 0.048 0.000 0.926 69 S HN 1.300 nan 8.310 nan 0.000 0.539 70 G N 0.522 109.361 108.800 0.064 0.000 2.634 70 G HA2 0.399 4.363 3.960 0.006 0.000 0.255 70 G HA3 0.399 4.363 3.960 0.006 0.000 0.255 70 G C -0.595 174.389 174.900 0.140 0.000 1.205 70 G CA -0.478 44.677 45.100 0.092 0.000 0.884 70 G HN 0.579 nan 8.290 nan 0.000 0.549 71 T N 0.895 115.581 114.554 0.220 0.000 2.733 71 T HA 0.539 4.893 4.350 0.006 0.000 0.294 71 T C 0.634 175.464 174.700 0.216 0.000 0.956 71 T CA -0.001 62.241 62.100 0.237 0.000 0.987 71 T CB 1.151 70.220 68.868 0.334 0.000 0.920 71 T HN 0.820 nan 8.240 nan 0.000 0.470 72 A N 4.039 126.957 122.820 0.163 0.000 2.462 72 A HA 0.649 4.973 4.320 0.006 0.000 0.243 72 A C -0.239 177.457 177.584 0.186 0.000 1.076 72 A CA -0.241 51.884 52.037 0.146 0.000 0.773 72 A CB -0.351 18.708 19.000 0.100 0.000 1.010 72 A HN 0.800 nan 8.150 nan 0.000 0.493 73 L N -0.796 120.540 121.223 0.187 0.000 2.720 73 L HA 0.990 5.333 4.340 0.006 0.000 0.261 73 L C -0.128 176.869 176.870 0.212 0.000 1.046 73 L CA -0.067 54.916 54.840 0.238 0.000 0.886 73 L CB 1.121 43.353 42.059 0.290 0.000 1.493 73 L HN 1.156 nan 8.230 nan 0.000 0.407 74 G N -1.273 107.683 108.800 0.260 0.000 2.677 74 G HA2 0.690 4.654 3.960 0.006 0.000 0.291 74 G HA3 0.690 4.654 3.960 0.006 0.000 0.291 74 G C -2.533 172.599 174.900 0.387 0.000 1.435 74 G CA -0.184 45.038 45.100 0.202 0.000 0.826 74 G HN 1.434 nan 8.290 nan 0.000 0.491 75 W N -0.325 121.047 121.300 0.121 0.000 3.074 75 W HA 0.800 5.464 4.660 0.006 0.000 0.332 75 W C -1.220 175.414 176.519 0.192 0.000 1.253 75 W CA -1.234 56.181 57.345 0.118 0.000 1.180 75 W CB 1.106 30.605 29.460 0.065 0.000 1.445 75 W HN 0.609 nan 8.180 nan 0.000 0.573 76 T N 2.038 116.805 114.554 0.356 0.000 2.876 76 T HA 0.612 4.965 4.350 0.006 0.000 0.289 76 T C -1.400 173.409 174.700 0.182 0.000 1.014 76 T CA -0.634 61.583 62.100 0.194 0.000 0.986 76 T CB 1.779 70.691 68.868 0.072 0.000 1.021 76 T HN 0.435 nan 8.240 nan 0.000 0.458 77 V N 2.214 122.138 119.914 0.017 0.000 2.444 77 V HA 0.743 4.867 4.120 0.006 0.000 0.294 77 V C 0.069 175.758 176.094 -0.676 0.000 1.022 77 V CA -0.994 61.085 62.300 -0.368 0.000 0.850 77 V CB 1.455 32.852 31.823 -0.710 0.000 0.992 77 V HN 1.104 nan 8.190 nan 0.000 0.426 78 A N 3.872 126.414 122.820 -0.462 0.000 2.301 78 A HA 0.562 4.886 4.320 0.006 0.000 0.298 78 A C -0.442 176.897 177.584 -0.408 0.000 1.185 78 A CA -0.458 51.355 52.037 -0.374 0.000 0.830 78 A CB 0.235 19.165 19.000 -0.117 0.000 1.112 78 A HN 0.954 nan 8.150 nan 0.000 0.508 79 W N 2.635 123.883 121.300 -0.087 0.000 2.564 79 W HA 0.279 4.944 4.660 0.007 0.000 0.447 79 W C 0.821 177.384 176.519 0.074 0.000 0.701 79 W CA -0.015 57.196 57.345 -0.223 0.000 2.223 79 W CB 0.179 29.451 29.460 -0.314 0.000 0.990 79 W HN 0.566 nan 8.180 nan 0.000 0.698 80 K N 2.491 123.100 120.400 0.349 0.000 2.443 80 K HA 0.231 4.554 4.320 0.006 0.000 0.252 80 K C -0.483 176.300 176.600 0.306 0.000 0.933 80 K CA -0.444 56.024 56.287 0.301 0.000 0.792 80 K CB 1.078 33.648 32.500 0.117 0.000 1.185 80 K HN 0.169 nan 8.250 nan 0.000 0.425 81 N N 1.708 120.513 118.700 0.176 0.000 3.455 81 N HA 0.218 4.962 4.740 0.006 0.000 0.358 81 N C 0.113 175.587 175.510 -0.060 0.000 1.580 81 N CA -0.594 52.452 53.050 -0.006 0.000 0.692 81 N CB -0.157 38.195 38.487 -0.226 0.000 1.978 81 N HN 0.365 nan 8.380 nan 0.000 0.651 82 N N -1.358 117.224 118.700 -0.197 0.000 2.512 82 N HA 0.017 4.760 4.740 0.006 0.000 0.183 82 N C 0.160 175.376 175.510 -0.489 0.000 1.073 82 N CA 0.842 53.661 53.050 -0.386 0.000 0.911 82 N CB -0.233 37.888 38.487 -0.610 0.000 0.964 82 N HN 0.479 nan 8.380 nan 0.000 0.447 83 Y N -0.333 119.953 120.300 -0.024 0.000 2.498 83 Y HA 0.347 4.900 4.550 0.006 0.000 0.259 83 Y C 0.458 176.369 175.900 0.019 0.000 1.086 83 Y CA -0.064 58.032 58.100 -0.006 0.000 1.287 83 Y CB 0.716 39.165 38.460 -0.018 0.000 1.146 83 Y HN -0.208 nan 8.280 nan 0.000 0.523 84 R N -0.122 120.487 120.500 0.182 0.000 2.692 84 R HA 0.378 4.721 4.340 0.006 0.000 0.269 84 R C -1.818 174.565 176.300 0.139 0.000 1.030 84 R CA -0.936 55.257 56.100 0.155 0.000 0.882 84 R CB 1.467 31.891 30.300 0.206 0.000 1.250 84 R HN -0.169 nan 8.270 nan 0.000 0.465 85 N N 0.231 118.955 118.700 0.040 0.000 2.533 85 N HA 0.305 5.048 4.740 0.006 0.000 0.289 85 N C -0.736 174.645 175.510 -0.216 0.000 1.103 85 N CA -0.267 52.734 53.050 -0.082 0.000 0.877 85 N CB 2.117 40.473 38.487 -0.219 0.000 1.419 85 N HN 0.747 nan 8.380 nan 0.000 0.517 86 A N 2.135 124.913 122.820 -0.070 0.000 2.251 86 A HA 0.135 4.459 4.320 0.006 0.000 0.209 86 A C 0.033 177.629 177.584 0.020 0.000 1.187 86 A CA 0.347 52.365 52.037 -0.031 0.000 0.823 86 A CB -0.878 18.133 19.000 0.018 0.000 0.846 86 A HN 0.941 nan 8.150 nan 0.000 0.486 87 H N 0.137 119.266 119.070 0.097 0.000 2.692 87 H HA -0.141 4.418 4.556 0.005 0.000 0.316 87 H C 0.154 175.520 175.328 0.063 0.000 1.176 87 H CA 0.468 56.555 56.048 0.066 0.000 1.142 87 H CB -1.877 27.908 29.762 0.039 0.000 1.475 87 H HN 0.720 nan 8.280 nan 0.000 0.423 88 S N -1.272 114.536 115.700 0.180 0.000 2.615 88 S HA 0.920 5.393 4.470 0.006 0.000 0.269 88 S C -0.894 173.823 174.600 0.195 0.000 1.161 88 S CA -0.568 57.736 58.200 0.175 0.000 0.817 88 S CB 2.676 65.970 63.200 0.156 0.000 1.131 88 S HN 0.958 nan 8.310 nan 0.000 0.467 89 A N 0.765 123.660 122.820 0.125 0.000 2.488 89 A HA 0.810 5.134 4.320 0.006 0.000 0.298 89 A C -0.601 176.958 177.584 -0.042 0.000 1.044 89 A CA -0.704 51.301 52.037 -0.054 0.000 0.693 89 A CB 1.621 20.571 19.000 -0.084 0.000 1.272 89 A HN 0.838 nan 8.150 nan 0.000 0.402 90 T N 2.103 116.556 114.554 -0.170 0.000 2.823 90 T HA 0.699 5.052 4.350 0.006 0.000 0.279 90 T C 0.068 174.531 174.700 -0.395 0.000 0.998 90 T CA -0.077 61.824 62.100 -0.332 0.000 0.994 90 T CB 1.346 69.838 68.868 -0.627 0.000 0.960 90 T HN 1.018 nan 8.240 nan 0.000 0.448 91 T N 0.306 114.637 114.554 -0.373 0.000 2.807 91 T HA 0.582 4.936 4.350 0.006 0.000 0.279 91 T C -0.910 173.576 174.700 -0.356 0.000 0.993 91 T CA -0.892 61.065 62.100 -0.240 0.000 0.970 91 T CB 1.021 69.823 68.868 -0.109 0.000 0.950 91 T HN 0.558 nan 8.240 nan 0.000 0.441 92 W N 1.812 122.791 121.300 -0.535 0.000 2.478 92 W HA 0.583 5.244 4.660 0.000 0.000 0.318 92 W C 0.088 176.301 176.519 -0.511 0.000 1.062 92 W CA -0.907 56.056 57.345 -0.637 0.000 1.210 92 W CB 2.132 30.746 29.460 -1.410 0.000 1.325 92 W HN 0.698 nan 8.180 nan 0.000 0.496 93 S N 1.948 117.614 115.700 -0.056 0.000 2.647 93 S HA 0.835 5.308 4.470 0.006 0.000 0.300 93 S C -0.149 174.469 174.600 0.030 0.000 1.129 93 S CA -0.031 58.159 58.200 -0.017 0.000 1.029 93 S CB 1.114 64.308 63.200 -0.010 0.000 1.007 93 S HN 0.764 nan 8.310 nan 0.000 0.484 94 G N 2.853 111.690 108.800 0.061 0.000 2.510 94 G HA2 0.555 4.518 3.960 0.006 0.000 0.277 94 G HA3 0.555 4.518 3.960 0.006 0.000 0.277 94 G C -2.045 172.928 174.900 0.122 0.000 1.223 94 G CA -0.585 44.572 45.100 0.096 0.000 0.887 94 G HN 0.890 nan 8.290 nan 0.000 0.485 95 Q N -1.266 118.614 119.800 0.134 0.000 2.340 95 Q HA 0.587 4.931 4.340 0.006 0.000 0.276 95 Q C -1.998 174.102 176.000 0.167 0.000 1.048 95 Q CA -1.037 54.856 55.803 0.151 0.000 0.832 95 Q CB 2.497 31.306 28.738 0.118 0.000 1.373 95 Q HN 0.785 nan 8.270 nan 0.000 0.409 96 Y N 1.898 122.233 120.300 0.058 0.000 2.313 96 Y HA 0.556 5.108 4.550 0.003 0.000 0.332 96 Y C -1.408 174.543 175.900 0.085 0.000 1.071 96 Y CA -0.497 57.627 58.100 0.039 0.000 1.169 96 Y CB 1.357 39.827 38.460 0.017 0.000 1.192 96 Y HN 0.506 nan 8.280 nan 0.000 0.487 97 V N 7.370 126.976 119.914 -0.513 0.000 2.378 97 V HA 0.560 4.683 4.120 0.006 0.000 0.288 97 V C 0.546 176.229 176.094 -0.684 0.000 1.016 97 V CA -0.305 61.754 62.300 -0.402 0.000 0.840 97 V CB 0.896 32.631 31.823 -0.146 0.000 0.994 97 V HN 1.067 nan 8.190 nan 0.000 0.431 98 G N 2.415 110.877 108.800 -0.564 0.000 2.532 98 G HA2 0.804 4.767 3.960 0.006 0.000 0.291 98 G HA3 0.804 4.767 3.960 0.006 0.000 0.291 98 G C 0.282 175.136 174.900 -0.076 0.000 1.349 98 G CA 0.136 45.053 45.100 -0.306 0.000 1.038 98 G HN 1.515 nan 8.290 nan 0.000 0.518 99 G N -1.785 107.025 108.800 0.018 0.000 2.384 99 G HA2 0.457 4.421 3.960 0.006 0.000 0.204 99 G HA3 0.457 4.421 3.960 0.006 0.000 0.204 99 G C -0.073 174.849 174.900 0.037 0.000 1.237 99 G CA 0.082 45.199 45.100 0.029 0.000 1.060 99 G HN 1.938 nan 8.290 nan 0.000 0.514 100 A N -0.429 122.409 122.820 0.030 0.000 2.310 100 A HA 0.704 5.028 4.320 0.006 0.000 0.299 100 A C 0.695 178.300 177.584 0.034 0.000 1.147 100 A CA 1.110 53.165 52.037 0.030 0.000 0.818 100 A CB 0.247 19.261 19.000 0.023 0.000 1.096 100 A HN 1.814 nan 8.150 nan 0.000 0.495 101 E N -1.296 118.929 120.200 0.042 0.000 2.386 101 E HA -0.156 4.197 4.350 0.006 0.000 0.263 101 E C 0.131 176.780 176.600 0.082 0.000 1.080 101 E CA 0.912 57.347 56.400 0.059 0.000 0.761 101 E CB -2.546 27.183 29.700 0.048 0.000 1.311 101 E HN 1.390 nan 8.360 nan 0.000 0.396 102 A N 1.618 124.500 122.820 0.103 0.000 2.498 102 A HA 0.460 4.784 4.320 0.006 0.000 0.239 102 A C 0.936 178.718 177.584 0.330 0.000 1.068 102 A CA 0.707 52.838 52.037 0.156 0.000 0.766 102 A CB 0.369 19.534 19.000 0.275 0.000 1.003 102 A HN 0.375 nan 8.150 nan 0.000 0.497 103 R N 1.184 121.840 120.500 0.260 0.000 2.739 103 R HA 0.720 5.064 4.340 0.006 0.000 0.271 103 R C -1.785 174.609 176.300 0.157 0.000 1.010 103 R CA -0.841 55.475 56.100 0.360 0.000 0.897 103 R CB 1.286 31.724 30.300 0.229 0.000 1.236 103 R HN 0.448 nan 8.270 nan 0.000 0.466 104 I N 1.909 122.556 120.570 0.129 0.000 2.382 104 I HA 0.283 4.456 4.170 0.006 0.000 0.286 104 I C -0.838 175.432 176.117 0.255 0.000 1.002 104 I CA -0.823 60.518 61.300 0.068 0.000 1.135 104 I CB 1.773 39.655 38.000 -0.197 0.000 1.288 104 I HN 0.596 nan 8.210 nan 0.000 0.448 105 N N 4.424 123.241 118.700 0.195 0.000 2.419 105 N HA 0.503 5.247 4.740 0.006 0.000 0.277 105 N C -0.465 175.173 175.510 0.213 0.000 1.006 105 N CA -0.459 52.713 53.050 0.203 0.000 0.923 105 N CB 1.649 40.211 38.487 0.125 0.000 1.140 105 N HN 0.611 nan 8.380 nan 0.000 0.488 106 T N -0.922 113.798 114.554 0.277 0.000 2.901 106 T HA 0.436 4.789 4.350 0.006 0.000 0.293 106 T C -0.889 173.946 174.700 0.226 0.000 1.084 106 T CA -0.919 61.339 62.100 0.263 0.000 1.008 106 T CB 1.798 70.911 68.868 0.409 0.000 1.170 106 T HN 0.270 nan 8.240 nan 0.000 0.509 107 Q N 0.790 120.664 119.800 0.125 0.000 2.377 107 Q HA 0.541 4.885 4.340 0.006 0.000 0.271 107 Q C -1.211 174.776 176.000 -0.022 0.000 1.077 107 Q CA -0.984 54.811 55.803 -0.013 0.000 0.820 107 Q CB 2.639 31.339 28.738 -0.064 0.000 1.347 107 Q HN 0.862 nan 8.270 nan 0.000 0.444 108 W N 1.955 123.146 121.300 -0.181 0.000 2.950 108 W HA 0.738 5.400 4.660 0.003 0.000 0.340 108 W C -2.221 174.103 176.519 -0.324 0.000 1.139 108 W CA -1.044 56.052 57.345 -0.416 0.000 1.188 108 W CB 0.786 29.735 29.460 -0.852 0.000 1.426 108 W HN 0.450 nan 8.180 nan 0.000 0.531 109 L N 3.658 124.906 121.223 0.042 0.000 2.406 109 L HA 0.509 4.853 4.340 0.006 0.000 0.272 109 L C -0.742 176.161 176.870 0.056 0.000 0.980 109 L CA -0.926 53.933 54.840 0.033 0.000 0.831 109 L CB 2.218 44.246 42.059 -0.051 0.000 1.253 109 L HN 0.469 nan 8.230 nan 0.000 0.406 110 L N 2.996 124.304 121.223 0.143 0.000 2.298 110 L HA 0.590 4.933 4.340 0.006 0.000 0.284 110 L C -0.681 176.202 176.870 0.023 0.000 1.013 110 L CA 0.076 54.937 54.840 0.036 0.000 0.824 110 L CB 1.603 43.668 42.059 0.009 0.000 1.221 110 L HN 0.551 nan 8.230 nan 0.000 0.418 111 T N 2.620 117.177 114.554 0.005 0.000 2.823 111 T HA 0.435 4.789 4.350 0.006 0.000 0.279 111 T C -0.337 174.371 174.700 0.012 0.000 0.998 111 T CA -0.368 61.730 62.100 -0.003 0.000 0.994 111 T CB 1.611 70.474 68.868 -0.009 0.000 0.960 111 T HN 0.583 nan 8.240 nan 0.000 0.448 112 S N 1.362 117.059 115.700 -0.004 0.000 2.549 112 S HA 0.640 5.114 4.470 0.006 0.000 0.297 112 S C 0.677 175.280 174.600 0.005 0.000 1.115 112 S CA -0.885 57.323 58.200 0.013 0.000 1.059 112 S CB 1.440 64.633 63.200 -0.011 0.000 1.046 112 S HN 0.908 nan 8.310 nan 0.000 0.506 113 G N 2.009 110.827 108.800 0.031 0.000 2.365 113 G HA2 0.453 4.417 3.960 0.006 0.000 0.249 113 G HA3 0.453 4.417 3.960 0.006 0.000 0.249 113 G C 0.091 174.975 174.900 -0.027 0.000 1.288 113 G CA -0.162 44.939 45.100 0.002 0.000 0.887 113 G HN 0.714 nan 8.290 nan 0.000 0.524 114 T N -1.191 113.341 114.554 -0.037 0.000 2.838 114 T HA 0.740 5.094 4.350 0.006 0.000 0.292 114 T C 0.434 175.113 174.700 -0.035 0.000 1.113 114 T CA -0.233 61.838 62.100 -0.048 0.000 1.008 114 T CB 1.465 70.291 68.868 -0.070 0.000 1.259 114 T HN 0.782 nan 8.240 nan 0.000 0.520 115 T N -1.044 113.493 114.554 -0.029 0.000 2.816 115 T HA 0.365 4.719 4.350 0.006 0.000 0.282 115 T C 1.067 175.769 174.700 0.003 0.000 0.993 115 T CA -0.512 61.581 62.100 -0.012 0.000 0.994 115 T CB 0.513 69.378 68.868 -0.004 0.000 1.025 115 T HN 0.717 nan 8.240 nan 0.000 0.529 116 E N 0.492 120.702 120.200 0.016 0.000 2.153 116 E HA -0.096 4.258 4.350 0.006 0.000 0.194 116 E C 2.426 179.065 176.600 0.065 0.000 0.988 116 E CA 1.053 57.473 56.400 0.033 0.000 0.811 116 E CB -0.404 29.313 29.700 0.029 0.000 0.746 116 E HN 0.781 nan 8.360 nan 0.000 0.466 117 A N 1.548 124.408 122.820 0.068 0.000 1.972 117 A HA -0.155 4.169 4.320 0.006 0.000 0.219 117 A C 1.671 179.370 177.584 0.192 0.000 1.169 117 A CA 1.295 53.401 52.037 0.115 0.000 0.635 117 A CB -0.125 18.927 19.000 0.087 0.000 0.810 117 A HN 0.113 nan 8.150 nan 0.000 0.446 118 N N -0.534 118.214 118.700 0.080 0.000 2.230 118 N HA 0.260 5.003 4.740 0.006 0.000 0.202 118 N C 1.387 176.790 175.510 -0.179 0.000 1.119 118 N CA 0.734 53.750 53.050 -0.058 0.000 0.851 118 N CB 0.101 38.527 38.487 -0.102 0.000 0.990 118 N HN 0.418 nan 8.380 nan 0.000 0.497 119 A N 1.362 124.172 122.820 -0.017 0.000 1.986 119 A HA -0.157 4.167 4.320 0.006 0.000 0.220 119 A C 1.933 179.498 177.584 -0.032 0.000 1.171 119 A CA 1.126 53.151 52.037 -0.020 0.000 0.640 119 A CB -1.008 18.019 19.000 0.044 0.000 0.811 119 A HN 0.671 nan 8.150 nan 0.000 0.451 120 W N 1.222 122.518 121.300 -0.006 0.000 2.421 120 W HA -0.120 4.543 4.660 0.004 0.000 0.270 120 W C 0.773 177.287 176.519 -0.008 0.000 1.233 120 W CA 1.222 58.563 57.345 -0.008 0.000 1.226 120 W CB -0.415 29.040 29.460 -0.008 0.000 1.121 120 W HN 0.500 nan 8.180 nan 0.000 0.579 121 K N 1.378 121.166 120.400 -1.021 0.000 2.699 121 K HA 0.244 4.568 4.320 0.006 0.000 0.210 121 K C 1.291 177.634 176.600 -0.429 0.000 1.076 121 K CA 0.570 56.330 56.287 -0.879 0.000 1.109 121 K CB 0.018 31.711 32.500 -1.345 0.000 0.862 121 K HN -0.015 nan 8.250 nan 0.000 0.470 122 S N -0.304 115.236 115.700 -0.267 0.000 2.470 122 S HA -0.012 4.462 4.470 0.006 0.000 0.225 122 S C 0.506 175.050 174.600 -0.094 0.000 1.006 122 S CA 0.093 58.203 58.200 -0.151 0.000 0.934 122 S CB -0.127 63.017 63.200 -0.093 0.000 0.778 122 S HN 0.214 nan 8.310 nan 0.000 0.517 123 T N 2.437 116.940 114.554 -0.085 0.000 2.809 123 T HA 0.599 4.953 4.350 0.006 0.000 0.284 123 T C -0.651 174.025 174.700 -0.039 0.000 0.992 123 T CA -0.585 61.488 62.100 -0.045 0.000 0.957 123 T CB 1.498 70.346 68.868 -0.034 0.000 0.942 123 T HN 0.173 nan 8.240 nan 0.000 0.439 124 L N 2.775 124.001 121.223 0.005 0.000 2.379 124 L HA 0.810 5.153 4.340 0.006 0.000 0.269 124 L C -0.119 176.727 176.870 -0.041 0.000 1.084 124 L CA -0.926 53.926 54.840 0.021 0.000 0.802 124 L CB 1.500 43.643 42.059 0.140 0.000 1.175 124 L HN 0.344 nan 8.230 nan 0.000 0.448 125 V N 1.117 120.859 119.914 -0.287 0.000 2.789 125 V HA 0.983 5.106 4.120 0.006 0.000 0.311 125 V C -0.267 175.181 176.094 -1.077 0.000 1.073 125 V CA 0.205 62.135 62.300 -0.617 0.000 0.921 125 V CB 1.733 33.346 31.823 -0.349 0.000 1.009 125 V HN 0.852 nan 8.190 nan 0.000 0.426 126 G N 4.008 111.721 108.800 -1.813 0.000 2.634 126 G HA2 0.679 4.642 3.960 0.006 0.000 0.309 126 G HA3 0.679 4.642 3.960 0.006 0.000 0.309 126 G C -1.630 172.488 174.900 -1.303 0.000 1.299 126 G CA -0.146 44.000 45.100 -1.590 0.000 0.798 126 G HN 1.552 nan 8.290 nan 0.000 0.490 127 H N -1.499 117.229 119.070 -0.571 0.000 2.930 127 H HA 0.834 5.393 4.556 0.005 0.000 0.371 127 H C -1.900 173.563 175.328 0.225 0.000 1.169 127 H CA -0.935 55.027 56.048 -0.144 0.000 1.157 127 H CB 2.789 32.494 29.762 -0.095 0.000 1.789 127 H HN 0.353 nan 8.280 nan 0.000 0.547 128 D N 1.020 121.678 120.400 0.430 0.000 2.819 128 D HA 0.392 5.035 4.640 0.006 0.000 0.232 128 D C -0.857 175.556 176.300 0.189 0.000 1.160 128 D CA -0.420 53.757 54.000 0.294 0.000 0.858 128 D CB 2.839 43.873 40.800 0.390 0.000 1.610 128 D HN 0.660 nan 8.370 nan 0.000 0.481 129 T N 1.906 116.475 114.554 0.024 0.000 2.824 129 T HA 0.530 4.883 4.350 0.006 0.000 0.282 129 T C -0.631 174.038 174.700 -0.051 0.000 0.993 129 T CA -0.423 61.736 62.100 0.098 0.000 0.967 129 T CB 0.457 69.407 68.868 0.136 0.000 0.960 129 T HN 0.069 nan 8.240 nan 0.000 0.441 130 F N 2.136 122.231 119.950 0.242 0.000 2.480 130 F HA 0.678 5.209 4.527 0.006 0.000 0.329 130 F C 1.036 177.147 175.800 0.518 0.000 1.091 130 F CA -0.741 57.463 58.000 0.341 0.000 0.972 130 F CB 1.972 41.128 39.000 0.260 0.000 1.150 130 F HN 0.542 nan 8.300 nan 0.000 0.467 131 T N -1.874 113.135 114.554 0.759 0.000 2.887 131 T HA 0.413 4.766 4.350 0.006 0.000 0.292 131 T C 0.232 175.205 174.700 0.455 0.000 1.087 131 T CA -1.048 61.432 62.100 0.633 0.000 1.009 131 T CB 2.104 71.174 68.868 0.338 0.000 1.203 131 T HN 0.567 nan 8.240 nan 0.000 0.518 132 K N -0.048 120.364 120.400 0.020 0.000 2.459 132 K HA 0.269 4.593 4.320 0.006 0.000 0.193 132 K C -0.056 176.614 176.600 0.117 0.000 1.030 132 K CA 0.127 56.300 56.287 -0.189 0.000 1.026 132 K CB 0.306 32.525 32.500 -0.468 0.000 0.809 132 K HN 0.337 nan 8.250 nan 0.000 0.504 133 V N 2.298 122.305 119.914 0.155 0.000 2.370 133 V HA 0.132 4.256 4.120 0.006 0.000 0.283 133 V C 0.297 176.377 176.094 -0.023 0.000 1.023 133 V CA -0.790 61.546 62.300 0.061 0.000 0.857 133 V CB 1.434 33.273 31.823 0.027 0.000 0.985 133 V HN 0.100 nan 8.190 nan 0.000 0.443 134 K N 0.000 120.182 120.400 -0.363 0.000 2.780 134 K HA 0.000 4.324 4.320 0.006 0.000 0.191 134 K CA 0.000 55.901 56.287 -0.644 0.000 0.838 134 K CB 0.000 31.922 32.500 -0.963 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543