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 2ii8_1_E DATA FIRST_RESID 1 DATA SEQUENCE SLSIGRTCWA IAEGYIPPXX XXXXXXXXXX ETVCILNAGD EDAHVEITIY DATA SEQUENCE YSDKEPVGPY RLTVPARRTK HVRFNDLNDP APIPHDTDFA SVIQSNVPIV DATA SEQUENCE VQHT 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.604 174.600 0.007 0.000 1.055 1 S CA 0.000 58.203 58.200 0.006 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 L N 1.598 122.827 121.223 0.009 0.000 2.614 2 L HA 0.805 5.144 4.340 -0.001 0.000 0.264 2 L C -1.580 175.299 176.870 0.016 0.000 0.940 2 L CA 0.024 54.872 54.840 0.013 0.000 0.903 2 L CB 1.985 44.052 42.059 0.013 0.000 1.306 2 L HN 0.613 nan 8.230 nan 0.000 0.410 3 S N 5.727 121.439 115.700 0.020 0.000 2.718 3 S HA 0.820 5.289 4.470 -0.001 0.000 0.294 3 S C -0.836 173.786 174.600 0.036 0.000 1.157 3 S CA -0.330 57.885 58.200 0.026 0.000 1.121 3 S CB 0.151 63.364 63.200 0.020 0.000 1.015 3 S HN 0.428 nan 8.310 nan 0.000 0.479 4 I N 3.036 123.636 120.570 0.051 0.000 2.582 4 I HA 0.817 4.987 4.170 -0.001 0.000 0.292 4 I C 0.630 176.815 176.117 0.114 0.000 1.066 4 I CA -0.701 60.642 61.300 0.071 0.000 1.053 4 I CB 1.878 39.917 38.000 0.065 0.000 1.241 4 I HN 0.788 nan 8.210 nan 0.000 0.421 5 G N 4.647 113.538 108.800 0.152 0.000 2.416 5 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.203 5 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.203 5 G C -1.036 173.971 174.900 0.178 0.000 1.227 5 G CA -0.306 44.966 45.100 0.286 0.000 1.041 5 G HN 1.037 nan 8.290 nan 0.000 0.546 6 R N -2.536 118.111 120.500 0.245 0.000 2.733 6 R HA 0.716 5.055 4.340 -0.001 0.000 0.272 6 R C 0.769 177.131 176.300 0.102 0.000 1.029 6 R CA 0.120 56.226 56.100 0.010 0.000 0.888 6 R CB 0.767 30.883 30.300 -0.307 0.000 1.251 6 R HN 1.124 nan 8.270 nan 0.000 0.464 7 T N -3.184 111.379 114.554 0.015 0.000 3.081 7 T HA 0.157 4.507 4.350 -0.001 0.000 0.250 7 T C 0.486 175.242 174.700 0.092 0.000 1.100 7 T CA -0.015 62.136 62.100 0.085 0.000 1.038 7 T CB -0.264 68.632 68.868 0.045 0.000 0.962 7 T HN 0.460 nan 8.240 nan 0.000 0.516 8 C N 1.218 120.490 119.300 -0.047 0.000 2.481 8 C HA 0.751 5.211 4.460 -0.001 0.000 0.324 8 C C -2.064 172.816 174.990 -0.183 0.000 1.170 8 C CA -1.310 57.700 59.018 -0.013 0.000 1.361 8 C CB -0.102 27.624 27.740 -0.024 0.000 1.977 8 C HN 0.629 nan 8.230 nan 0.000 0.459 9 W N 4.125 125.449 121.300 0.039 0.000 2.883 9 W HA 0.682 5.342 4.660 -0.000 0.000 0.335 9 W C -0.227 176.319 176.519 0.044 0.000 1.083 9 W CA -0.252 57.115 57.345 0.036 0.000 1.233 9 W CB 1.916 31.402 29.460 0.043 0.000 1.412 9 W HN 0.967 nan 8.180 nan 0.000 0.490 10 A N 3.731 126.689 122.820 0.229 0.000 2.355 10 A HA 0.900 5.220 4.320 -0.001 0.000 0.317 10 A C -1.261 176.400 177.584 0.127 0.000 1.094 10 A CA -0.745 51.372 52.037 0.134 0.000 0.764 10 A CB 0.807 19.823 19.000 0.027 0.000 1.230 10 A HN 0.630 nan 8.150 nan 0.000 0.448 11 I N 2.545 123.176 120.570 0.101 0.000 2.411 11 I HA 0.335 4.505 4.170 -0.001 0.000 0.284 11 I C 1.097 177.172 176.117 -0.070 0.000 1.012 11 I CA -0.461 60.857 61.300 0.031 0.000 1.119 11 I CB 1.953 40.032 38.000 0.131 0.000 1.261 11 I HN 0.789 nan 8.210 nan 0.000 0.448 12 A N 4.329 127.077 122.820 -0.120 0.000 2.067 12 A HA 0.015 4.334 4.320 -0.001 0.000 0.217 12 A C 1.016 178.476 177.584 -0.207 0.000 1.156 12 A CA 0.941 52.893 52.037 -0.142 0.000 0.683 12 A CB -0.055 18.874 19.000 -0.118 0.000 0.808 12 A HN 0.644 nan 8.150 nan 0.000 0.455 13 E N -0.420 119.608 120.200 -0.287 0.000 2.250 13 E HA 0.581 4.930 4.350 -0.001 0.000 0.265 13 E C -0.208 176.056 176.600 -0.559 0.000 1.033 13 E CA -0.018 56.165 56.400 -0.362 0.000 0.888 13 E CB 1.329 30.835 29.700 -0.324 0.000 1.151 13 E HN 0.477 nan 8.360 nan 0.000 0.412 14 G N 1.495 109.855 108.800 -0.733 0.000 2.387 14 G HA2 0.406 4.365 3.960 -0.001 0.000 0.309 14 G HA3 0.406 4.365 3.960 -0.001 0.000 0.309 14 G C -2.244 171.980 174.900 -1.127 0.000 1.641 14 G CA -0.600 43.602 45.100 -1.496 0.000 0.904 14 G HN 0.448 nan 8.290 nan 0.000 0.661 15 Y N 2.525 122.434 120.300 -0.651 0.000 2.282 15 Y HA 0.543 5.093 4.550 -0.001 0.000 0.317 15 Y C -1.281 174.669 175.900 0.084 0.000 1.236 15 Y CA -1.036 56.998 58.100 -0.110 0.000 1.134 15 Y CB 1.110 39.507 38.460 -0.104 0.000 1.267 15 Y HN 0.605 nan 8.280 nan 0.000 0.410 16 I N 9.193 129.576 120.570 -0.312 0.000 2.312 16 I HA 0.366 4.535 4.170 -0.001 0.000 0.290 16 I C -2.166 173.619 176.117 -0.554 0.000 1.008 16 I CA -2.106 58.991 61.300 -0.338 0.000 1.226 16 I CB 1.254 38.977 38.000 -0.461 0.000 1.371 16 I HN 0.379 nan 8.210 nan 0.000 0.468 17 P HA 0.142 nan 4.420 nan 0.000 0.269 17 P C -2.425 174.902 177.300 0.045 0.000 1.209 17 P CA -0.908 62.155 63.100 -0.062 0.000 0.776 17 P CB -0.200 31.585 31.700 0.142 0.000 0.876 32 T N 2.623 117.050 114.554 -0.212 0.000 2.881 32 T HA 0.365 4.715 4.350 -0.001 0.000 0.290 32 T C -0.748 173.702 174.700 -0.417 0.000 1.000 32 T CA -0.565 61.354 62.100 -0.302 0.000 0.978 32 T CB 1.544 70.280 68.868 -0.219 0.000 0.997 32 T HN 0.216 nan 8.240 nan 0.000 0.443 33 V N 2.496 122.123 119.914 -0.479 0.000 2.385 33 V HA 0.281 4.401 4.120 -0.001 0.000 0.269 33 V C 0.211 176.085 176.094 -0.366 0.000 1.043 33 V CA -0.781 61.288 62.300 -0.385 0.000 0.906 33 V CB 0.428 32.010 31.823 -0.401 0.000 0.995 33 V HN 1.042 nan 8.190 nan 0.000 0.467 34 C N 6.962 126.026 119.300 -0.392 0.000 2.295 34 C HA 0.655 5.114 4.460 -0.001 0.000 0.331 34 C C 0.216 175.035 174.990 -0.285 0.000 1.280 34 C CA -0.676 58.079 59.018 -0.438 0.000 1.746 34 C CB -0.516 26.877 27.740 -0.579 0.000 2.328 34 C HN 0.715 nan 8.230 nan 0.000 0.521 35 I N 4.050 124.514 120.570 -0.177 0.000 2.465 35 I HA 0.469 4.638 4.170 -0.001 0.000 0.291 35 I C -0.588 175.476 176.117 -0.088 0.000 1.014 35 I CA -0.592 60.608 61.300 -0.165 0.000 1.093 35 I CB 1.574 39.497 38.000 -0.128 0.000 1.267 35 I HN 0.395 nan 8.210 nan 0.000 0.431 36 L N 6.473 127.636 121.223 -0.100 0.000 2.313 36 L HA 0.468 4.807 4.340 -0.001 0.000 0.283 36 L C -0.636 176.218 176.870 -0.028 0.000 1.013 36 L CA 0.014 54.827 54.840 -0.045 0.000 0.816 36 L CB 1.455 43.490 42.059 -0.040 0.000 1.236 36 L HN 0.638 nan 8.230 nan 0.000 0.419 37 N N 3.809 122.504 118.700 -0.008 0.000 2.546 37 N HA 0.449 5.189 4.740 -0.001 0.000 0.238 37 N C 0.236 175.750 175.510 0.007 0.000 0.984 37 N CA 0.155 53.208 53.050 0.005 0.000 0.935 37 N CB 1.449 39.939 38.487 0.004 0.000 1.122 37 N HN 0.874 nan 8.380 nan 0.000 0.510 38 A N 2.641 125.469 122.820 0.014 0.000 2.251 38 A HA 0.263 4.582 4.320 -0.001 0.000 0.209 38 A C 1.030 178.622 177.584 0.012 0.000 1.187 38 A CA -0.013 52.032 52.037 0.013 0.000 0.823 38 A CB 0.008 19.019 19.000 0.019 0.000 0.846 38 A HN 0.629 nan 8.150 nan 0.000 0.486 39 G N -1.284 107.523 108.800 0.012 0.000 2.537 39 G HA2 0.388 4.347 3.960 -0.001 0.000 0.297 39 G HA3 0.388 4.347 3.960 -0.001 0.000 0.297 39 G C -0.229 174.671 174.900 0.001 0.000 1.310 39 G CA -0.136 44.968 45.100 0.008 0.000 1.027 39 G HN 0.075 nan 8.290 nan 0.000 0.505 40 D N -1.167 119.232 120.400 -0.002 0.000 2.349 40 D HA 0.103 4.743 4.640 -0.001 0.000 0.214 40 D C 0.506 176.800 176.300 -0.010 0.000 1.063 40 D CA 0.347 54.345 54.000 -0.003 0.000 0.847 40 D CB 0.752 41.551 40.800 -0.001 0.000 0.933 40 D HN 0.528 nan 8.370 nan 0.000 0.513 41 E N 0.977 121.166 120.200 -0.019 0.000 2.238 41 E HA 0.174 4.523 4.350 -0.001 0.000 0.267 41 E C -0.952 175.614 176.600 -0.057 0.000 0.887 41 E CA -0.780 55.597 56.400 -0.039 0.000 0.769 41 E CB 1.484 31.154 29.700 -0.050 0.000 1.187 41 E HN -0.266 nan 8.360 nan 0.000 0.416 42 D N 1.733 122.090 120.400 -0.072 0.000 2.443 42 D HA 0.200 4.840 4.640 -0.001 0.000 0.239 42 D C -0.681 175.507 176.300 -0.187 0.000 1.136 42 D CA 0.308 54.266 54.000 -0.070 0.000 0.879 42 D CB 1.221 42.021 40.800 0.001 0.000 1.195 42 D HN 0.463 nan 8.370 nan 0.000 0.443 43 A N 3.024 125.793 122.820 -0.084 0.000 2.260 43 A HA 0.296 4.615 4.320 -0.001 0.000 0.308 43 A C -0.657 176.962 177.584 0.058 0.000 1.254 43 A CA -0.632 51.365 52.037 -0.067 0.000 0.874 43 A CB 0.249 19.255 19.000 0.010 0.000 1.153 43 A HN 0.455 nan 8.150 nan 0.000 0.527 44 H N 2.304 121.396 119.070 0.036 0.000 2.690 44 H HA 0.366 4.921 4.556 -0.000 0.000 0.289 44 H C -0.349 175.009 175.328 0.049 0.000 1.089 44 H CA -0.518 55.552 56.048 0.037 0.000 1.299 44 H CB 0.576 30.358 29.762 0.033 0.000 1.405 44 H HN 0.283 nan 8.280 nan 0.000 0.463 45 V N 4.197 124.212 119.914 0.168 0.000 2.481 45 V HA 0.212 4.332 4.120 -0.001 0.000 0.286 45 V C 0.447 176.615 176.094 0.124 0.000 1.042 45 V CA -0.597 61.779 62.300 0.126 0.000 0.928 45 V CB 1.597 33.474 31.823 0.091 0.000 0.986 45 V HN 0.703 nan 8.190 nan 0.000 0.462 46 E N 4.731 125.009 120.200 0.131 0.000 2.210 46 E HA 0.583 4.932 4.350 -0.001 0.000 0.266 46 E C -1.266 175.434 176.600 0.166 0.000 0.883 46 E CA -0.561 55.922 56.400 0.138 0.000 0.761 46 E CB 2.773 32.544 29.700 0.119 0.000 1.156 46 E HN 0.507 nan 8.360 nan 0.000 0.412 47 I N 1.898 122.591 120.570 0.206 0.000 2.441 47 I HA 0.295 4.465 4.170 -0.001 0.000 0.295 47 I C -0.242 176.049 176.117 0.290 0.000 0.994 47 I CA -0.536 60.901 61.300 0.229 0.000 1.144 47 I CB 2.062 40.172 38.000 0.183 0.000 1.314 47 I HN 0.356 nan 8.210 nan 0.000 0.445 48 T N 6.177 120.880 114.554 0.248 0.000 2.823 48 T HA 0.547 4.897 4.350 -0.001 0.000 0.279 48 T C -0.213 174.566 174.700 0.132 0.000 0.998 48 T CA -0.449 61.748 62.100 0.163 0.000 0.994 48 T CB 1.493 70.415 68.868 0.089 0.000 0.960 48 T HN 0.173 nan 8.240 nan 0.000 0.448 49 I N 3.247 123.824 120.570 0.012 0.000 2.377 49 I HA 0.389 4.559 4.170 -0.001 0.000 0.293 49 I C -0.744 175.153 176.117 -0.366 0.000 0.987 49 I CA -0.862 60.374 61.300 -0.107 0.000 1.185 49 I CB 1.005 38.888 38.000 -0.196 0.000 1.341 49 I HN 0.635 nan 8.210 nan 0.000 0.455 50 Y N 5.452 125.600 120.300 -0.253 0.000 2.409 50 Y HA 0.526 5.076 4.550 -0.000 0.000 0.339 50 Y C -0.319 175.313 175.900 -0.446 0.000 1.033 50 Y CA -0.366 57.611 58.100 -0.206 0.000 1.094 50 Y CB 1.653 40.080 38.460 -0.056 0.000 1.210 50 Y HN 0.349 nan 8.280 nan 0.000 0.456 51 Y N -0.932 119.495 120.300 0.211 0.000 2.659 51 Y HA 0.249 4.799 4.550 -0.000 0.000 0.333 51 Y C 1.221 177.204 175.900 0.138 0.000 1.064 51 Y CA -0.810 57.388 58.100 0.164 0.000 1.141 51 Y CB 1.628 40.150 38.460 0.103 0.000 1.316 51 Y HN 0.556 nan 8.280 nan 0.000 0.509 52 S N -1.156 114.714 115.700 0.283 0.000 2.496 52 S HA -0.062 4.407 4.470 -0.001 0.000 0.224 52 S C 0.283 174.969 174.600 0.144 0.000 0.996 52 S CA 1.218 59.520 58.200 0.170 0.000 0.927 52 S CB -0.245 63.034 63.200 0.132 0.000 0.774 52 S HN 0.790 nan 8.310 nan 0.000 0.524 53 D N -0.057 120.441 120.400 0.162 0.000 2.530 53 D HA 0.183 4.823 4.640 -0.001 0.000 0.253 53 D C -0.097 176.254 176.300 0.085 0.000 1.338 53 D CA -0.365 53.695 54.000 0.101 0.000 0.806 53 D CB -0.239 40.602 40.800 0.068 0.000 1.160 53 D HN 0.616 nan 8.370 nan 0.000 0.514 54 K N -0.669 119.808 120.400 0.129 0.000 2.533 54 K HA 0.504 4.823 4.320 -0.001 0.000 0.272 54 K C -0.471 176.216 176.600 0.144 0.000 0.985 54 K CA -0.936 55.403 56.287 0.087 0.000 0.876 54 K CB 1.668 34.165 32.500 -0.006 0.000 1.452 54 K HN -0.315 nan 8.250 nan 0.000 0.439 55 E N 1.840 122.096 120.200 0.093 0.000 2.418 55 E HA 0.107 4.457 4.350 -0.001 0.000 0.261 55 E C -2.008 174.646 176.600 0.090 0.000 1.070 55 E CA -1.294 55.155 56.400 0.082 0.000 0.931 55 E CB -0.000 29.725 29.700 0.041 0.000 0.954 55 E HN 0.436 nan 8.360 nan 0.000 0.439 56 P HA 0.111 nan 4.420 nan 0.000 0.274 56 P C -0.555 176.704 177.300 -0.068 0.000 1.237 56 P CA -0.250 62.734 63.100 -0.193 0.000 0.793 56 P CB 0.625 31.907 31.700 -0.697 0.000 0.977 57 V N 0.815 120.724 119.914 -0.008 0.000 2.487 57 V HA 0.836 4.955 4.120 -0.001 0.000 0.298 57 V C 0.627 176.760 176.094 0.064 0.000 1.028 57 V CA 0.209 62.545 62.300 0.061 0.000 0.860 57 V CB 0.993 32.937 31.823 0.201 0.000 0.991 57 V HN 1.093 nan 8.190 nan 0.000 0.427 58 G N 5.301 114.053 108.800 -0.079 0.000 2.343 58 G HA2 0.423 4.382 3.960 -0.001 0.000 0.289 58 G HA3 0.423 4.382 3.960 -0.001 0.000 0.289 58 G C -3.381 171.451 174.900 -0.113 0.000 1.295 58 G CA -0.645 44.382 45.100 -0.122 0.000 0.869 58 G HN 0.564 nan 8.290 nan 0.000 0.522 59 P HA 0.487 nan 4.420 nan 0.000 0.280 59 P C -1.351 175.908 177.300 -0.069 0.000 1.244 59 P CA -0.174 62.929 63.100 0.006 0.000 0.784 59 P CB 0.406 32.129 31.700 0.038 0.000 0.913 60 Y N 1.667 121.984 120.300 0.028 0.000 2.393 60 Y HA 0.294 4.843 4.550 -0.001 0.000 0.338 60 Y C 1.444 177.360 175.900 0.028 0.000 1.029 60 Y CA 0.033 58.149 58.100 0.026 0.000 1.239 60 Y CB 0.815 39.297 38.460 0.036 0.000 1.170 60 Y HN 0.112 nan 8.280 nan 0.000 0.515 61 R N 4.453 125.033 120.500 0.133 0.000 2.460 61 R HA 0.801 5.141 4.340 -0.001 0.000 0.303 61 R C -1.324 175.018 176.300 0.070 0.000 0.968 61 R CA -0.971 55.178 56.100 0.082 0.000 0.889 61 R CB 1.362 31.679 30.300 0.028 0.000 1.123 61 R HN 0.694 nan 8.270 nan 0.000 0.455 62 L N -2.080 119.182 121.223 0.065 0.000 2.671 62 L HA 0.645 4.984 4.340 -0.001 0.000 0.259 62 L C -0.848 176.063 176.870 0.069 0.000 1.021 62 L CA -0.806 54.064 54.840 0.050 0.000 0.871 62 L CB 2.267 44.350 42.059 0.040 0.000 1.472 62 L HN 0.303 nan 8.230 nan 0.000 0.410 63 T N 0.794 115.387 114.554 0.065 0.000 2.807 63 T HA 0.719 5.069 4.350 -0.001 0.000 0.279 63 T C -0.883 173.864 174.700 0.079 0.000 0.993 63 T CA -0.477 61.693 62.100 0.116 0.000 0.970 63 T CB 1.842 70.778 68.868 0.114 0.000 0.950 63 T HN 0.508 nan 8.240 nan 0.000 0.441 64 V N 6.297 126.259 119.914 0.079 0.000 2.326 64 V HA 0.344 4.464 4.120 -0.001 0.000 0.281 64 V C -2.303 173.814 176.094 0.038 0.000 1.015 64 V CA -2.176 60.148 62.300 0.040 0.000 0.823 64 V CB 1.125 32.960 31.823 0.020 0.000 1.009 64 V HN 0.671 nan 8.190 nan 0.000 0.436 65 P HA 0.160 nan 4.420 nan 0.000 0.270 65 P C 0.017 177.324 177.300 0.012 0.000 1.223 65 P CA -0.020 63.096 63.100 0.027 0.000 0.785 65 P CB 0.535 32.248 31.700 0.022 0.000 0.923 66 A N 3.168 125.991 122.820 0.006 0.000 2.584 66 A HA -0.089 4.231 4.320 -0.001 0.000 0.239 66 A C 0.665 178.250 177.584 0.003 0.000 1.043 66 A CA 0.301 52.338 52.037 0.001 0.000 0.756 66 A CB -0.970 18.030 19.000 -0.001 0.000 0.963 66 A HN 0.688 nan 8.150 nan 0.000 0.511 67 R N -0.230 120.271 120.500 0.002 0.000 3.516 67 R HA -0.166 4.173 4.340 -0.001 0.000 0.271 67 R C -0.318 175.982 176.300 0.000 0.000 1.098 67 R CA 1.078 57.180 56.100 0.002 0.000 0.732 67 R CB -1.355 28.946 30.300 0.002 0.000 1.152 67 R HN 0.704 nan 8.270 nan 0.000 0.455 68 R N -0.663 119.837 120.500 0.001 0.000 2.867 68 R HA 0.491 4.831 4.340 -0.001 0.000 0.268 68 R C 0.128 176.428 176.300 -0.000 0.000 1.014 68 R CA -0.748 55.351 56.100 -0.002 0.000 0.946 68 R CB 1.681 31.980 30.300 -0.001 0.000 1.208 68 R HN 0.030 nan 8.270 nan 0.000 0.477 69 T N 0.002 114.556 114.554 -0.000 0.000 2.952 69 T HA 0.569 4.918 4.350 -0.001 0.000 0.286 69 T C -1.014 173.698 174.700 0.021 0.000 1.024 69 T CA -0.553 61.557 62.100 0.016 0.000 1.029 69 T CB 1.012 69.899 68.868 0.033 0.000 1.094 69 T HN 0.474 nan 8.240 nan 0.000 0.515 70 K N 1.748 122.188 120.400 0.067 0.000 2.550 70 K HA 0.277 4.597 4.320 -0.001 0.000 0.252 70 K C -1.515 175.194 176.600 0.180 0.000 0.943 70 K CA -0.645 55.683 56.287 0.067 0.000 0.806 70 K CB 1.137 33.646 32.500 0.015 0.000 1.289 70 K HN 0.820 nan 8.250 nan 0.000 0.435 71 H N 2.077 121.092 119.070 -0.092 0.000 2.488 71 H HA 0.349 4.905 4.556 -0.000 0.000 0.322 71 H C -0.763 174.483 175.328 -0.136 0.000 1.078 71 H CA -1.108 54.869 56.048 -0.119 0.000 1.260 71 H CB 1.815 31.517 29.762 -0.100 0.000 1.425 71 H HN 0.092 nan 8.280 nan 0.000 0.471 72 V N 5.097 124.942 119.914 -0.115 0.000 2.409 72 V HA 0.248 4.368 4.120 -0.001 0.000 0.291 72 V C 0.252 176.175 176.094 -0.284 0.000 1.020 72 V CA -0.777 61.412 62.300 -0.185 0.000 0.848 72 V CB 1.439 33.115 31.823 -0.246 0.000 0.990 72 V HN 0.730 nan 8.190 nan 0.000 0.430 73 R N 3.014 123.401 120.500 -0.187 0.000 2.265 73 R HA 0.358 4.698 4.340 -0.001 0.000 0.314 73 R C 0.398 176.600 176.300 -0.163 0.000 1.053 73 R CA -0.390 55.613 56.100 -0.161 0.000 0.931 73 R CB 0.759 31.025 30.300 -0.055 0.000 1.024 73 R HN 0.625 nan 8.270 nan 0.000 0.457 74 F N 1.506 121.427 119.950 -0.049 0.000 2.161 74 F HA -0.280 4.247 4.527 -0.001 0.000 0.300 74 F C 2.314 178.030 175.800 -0.140 0.000 1.089 74 F CA 1.488 59.437 58.000 -0.085 0.000 1.282 74 F CB -0.417 38.617 39.000 0.056 0.000 1.010 74 F HN 0.676 nan 8.300 nan 0.000 0.485 75 N N 0.226 118.969 118.700 0.072 0.000 2.192 75 N HA -0.209 4.530 4.740 -0.001 0.000 0.188 75 N C 0.865 176.391 175.510 0.027 0.000 1.013 75 N CA 1.531 54.581 53.050 -0.000 0.000 0.863 75 N CB -0.135 38.351 38.487 -0.001 0.000 0.990 75 N HN 0.207 nan 8.380 nan 0.000 0.430 76 D N 0.159 120.564 120.400 0.009 0.000 2.355 76 D HA 0.041 4.681 4.640 -0.001 0.000 0.218 76 D C -0.089 176.224 176.300 0.021 0.000 1.004 76 D CA 0.077 54.084 54.000 0.013 0.000 0.880 76 D CB 0.070 40.867 40.800 -0.006 0.000 0.911 76 D HN 0.157 nan 8.370 nan 0.000 0.528 77 L N 1.973 123.197 121.223 0.002 0.000 2.380 77 L HA 0.197 4.537 4.340 -0.001 0.000 0.273 77 L C 1.375 178.333 176.870 0.147 0.000 1.138 77 L CA 0.361 55.219 54.840 0.031 0.000 0.832 77 L CB 0.488 42.413 42.059 -0.222 0.000 1.124 77 L HN 0.123 nan 8.230 nan 0.000 0.454 78 N N 0.037 118.883 118.700 0.245 0.000 1.952 78 N HA 0.022 4.762 4.740 -0.001 0.000 0.231 78 N C -0.572 175.023 175.510 0.141 0.000 1.378 78 N CA -0.318 52.849 53.050 0.194 0.000 0.828 78 N CB 0.841 39.388 38.487 0.100 0.000 1.097 78 N HN 0.447 nan 8.380 nan 0.000 0.476 79 D N 2.828 123.299 120.400 0.118 0.000 2.392 79 D HA 0.299 4.939 4.640 -0.001 0.000 0.228 79 D C -1.748 174.351 176.300 -0.336 0.000 1.074 79 D CA -2.017 51.953 54.000 -0.050 0.000 0.838 79 D CB 2.130 42.919 40.800 -0.017 0.000 1.067 79 D HN 0.010 nan 8.370 nan 0.000 0.511 80 P HA 0.223 nan 4.420 nan 0.000 0.245 80 P C -0.526 176.685 177.300 -0.149 0.000 1.206 80 P CA 0.114 63.040 63.100 -0.290 0.000 0.781 80 P CB 0.584 32.104 31.700 -0.301 0.000 0.994 81 A N -0.701 122.079 122.820 -0.068 0.000 2.590 81 A HA 0.601 4.920 4.320 -0.001 0.000 0.294 81 A C -3.261 174.445 177.584 0.204 0.000 1.046 81 A CA -1.247 50.825 52.037 0.058 0.000 0.684 81 A CB 0.377 19.396 19.000 0.032 0.000 1.279 81 A HN -0.249 nan 8.150 nan 0.000 0.415 82 P HA 0.461 nan 4.420 nan 0.000 0.274 82 P C -0.653 176.711 177.300 0.106 0.000 1.231 82 P CA -0.100 63.079 63.100 0.132 0.000 0.790 82 P CB 0.407 32.162 31.700 0.093 0.000 0.951 83 I N 3.820 124.409 120.570 0.032 0.000 2.352 83 I HA 0.193 4.363 4.170 -0.001 0.000 0.290 83 I C -1.715 174.410 176.117 0.012 0.000 1.036 83 I CA -2.185 59.077 61.300 -0.062 0.000 1.336 83 I CB 0.567 38.329 38.000 -0.397 0.000 1.407 83 I HN 0.201 nan 8.210 nan 0.000 0.497 84 P HA 0.025 nan 4.420 nan 0.000 0.266 84 P C -0.491 176.893 177.300 0.139 0.000 1.195 84 P CA 0.332 63.490 63.100 0.096 0.000 0.768 84 P CB 0.387 32.093 31.700 0.009 0.000 0.838 85 H N 0.390 119.429 119.070 -0.052 0.000 2.534 85 H HA 0.019 4.575 4.556 -0.000 0.000 0.364 85 H C 0.541 175.798 175.328 -0.118 0.000 1.328 85 H CA -0.395 55.595 56.048 -0.097 0.000 1.415 85 H CB 0.335 30.048 29.762 -0.082 0.000 1.573 85 H HN 0.454 nan 8.280 nan 0.000 0.601 86 D N 0.200 120.500 120.400 -0.168 0.000 2.811 86 D HA -0.161 4.479 4.640 -0.001 0.000 0.231 86 D C -1.019 175.339 176.300 0.097 0.000 1.157 86 D CA 1.070 54.997 54.000 -0.121 0.000 0.716 86 D CB -1.049 39.802 40.800 0.085 0.000 1.077 86 D HN 0.487 nan 8.370 nan 0.000 0.428 87 T N 0.918 115.507 114.554 0.057 0.000 2.879 87 T HA 0.308 4.657 4.350 -0.001 0.000 0.290 87 T C -0.692 174.265 174.700 0.428 0.000 0.993 87 T CA -0.937 61.321 62.100 0.263 0.000 0.975 87 T CB 1.596 70.603 68.868 0.231 0.000 0.981 87 T HN -0.066 nan 8.240 nan 0.000 0.439 88 D N 3.044 123.684 120.400 0.400 0.000 2.424 88 D HA 0.469 5.109 4.640 -0.001 0.000 0.244 88 D C -0.051 176.440 176.300 0.318 0.000 1.134 88 D CA 0.341 54.511 54.000 0.284 0.000 0.881 88 D CB 0.484 41.379 40.800 0.159 0.000 1.191 88 D HN 0.501 nan 8.370 nan 0.000 0.445 89 F N -0.616 119.320 119.950 -0.023 0.000 2.789 89 F HA 0.817 5.344 4.527 -0.000 0.000 0.319 89 F C -1.510 174.172 175.800 -0.197 0.000 1.168 89 F CA -1.219 56.660 58.000 -0.201 0.000 0.934 89 F CB 1.009 39.762 39.000 -0.410 0.000 1.375 89 F HN 0.342 nan 8.300 nan 0.000 0.480 90 A N 0.552 123.375 122.820 0.006 0.000 2.594 90 A HA 0.901 5.221 4.320 -0.001 0.000 0.291 90 A C -1.292 176.394 177.584 0.170 0.000 1.105 90 A CA -0.223 51.788 52.037 -0.042 0.000 0.694 90 A CB 1.376 20.346 19.000 -0.051 0.000 1.291 90 A HN 1.701 nan 8.150 nan 0.000 0.410 91 S N -0.777 115.025 115.700 0.170 0.000 2.564 91 S HA 0.770 5.240 4.470 -0.001 0.000 0.274 91 S C -1.229 173.535 174.600 0.273 0.000 1.124 91 S CA -0.690 57.694 58.200 0.306 0.000 0.869 91 S CB 1.402 64.829 63.200 0.379 0.000 1.105 91 S HN 1.197 nan 8.310 nan 0.000 0.472 92 V N 2.036 122.151 119.914 0.335 0.000 2.495 92 V HA 0.533 4.653 4.120 -0.001 0.000 0.298 92 V C -0.815 175.437 176.094 0.264 0.000 1.031 92 V CA -0.616 61.845 62.300 0.269 0.000 0.871 92 V CB 1.252 33.246 31.823 0.285 0.000 0.988 92 V HN 0.875 nan 8.190 nan 0.000 0.432 93 I N 4.819 125.542 120.570 0.255 0.000 2.355 93 I HA 0.483 4.652 4.170 -0.001 0.000 0.288 93 I C -0.032 176.231 176.117 0.244 0.000 0.999 93 I CA -0.117 61.323 61.300 0.234 0.000 1.163 93 I CB 1.438 39.564 38.000 0.211 0.000 1.316 93 I HN 0.577 nan 8.210 nan 0.000 0.454 94 Q N 3.817 123.734 119.800 0.194 0.000 2.348 94 Q HA 0.747 5.087 4.340 -0.001 0.000 0.271 94 Q C -0.906 175.185 176.000 0.153 0.000 1.067 94 Q CA -0.798 55.105 55.803 0.167 0.000 0.839 94 Q CB 2.795 31.614 28.738 0.134 0.000 1.354 94 Q HN 0.646 nan 8.270 nan 0.000 0.447 95 S N -0.030 115.752 115.700 0.137 0.000 2.556 95 S HA 0.232 4.701 4.470 -0.001 0.000 0.271 95 S C 0.106 174.755 174.600 0.082 0.000 1.135 95 S CA -0.672 57.597 58.200 0.115 0.000 0.858 95 S CB 0.913 64.189 63.200 0.127 0.000 1.114 95 S HN 0.833 nan 8.310 nan 0.000 0.468 96 N N 1.513 120.245 118.700 0.054 0.000 2.331 96 N HA -0.052 4.688 4.740 -0.001 0.000 0.180 96 N C 0.694 176.210 175.510 0.009 0.000 1.019 96 N CA 1.440 54.504 53.050 0.024 0.000 0.881 96 N CB -0.634 37.846 38.487 -0.011 0.000 0.972 96 N HN 0.590 nan 8.380 nan 0.000 0.435 97 V N -3.740 116.180 119.914 0.010 0.000 3.001 97 V HA 0.654 4.774 4.120 -0.001 0.000 0.314 97 V C -3.021 173.106 176.094 0.055 0.000 1.099 97 V CA -2.720 59.588 62.300 0.013 0.000 0.989 97 V CB 1.718 33.532 31.823 -0.016 0.000 1.040 97 V HN -0.232 nan 8.190 nan 0.000 0.434 98 P HA 0.447 nan 4.420 nan 0.000 0.268 98 P C -0.521 176.861 177.300 0.135 0.000 1.204 98 P CA 0.260 63.428 63.100 0.113 0.000 0.768 98 P CB 0.291 32.044 31.700 0.087 0.000 0.842 99 I N -0.944 119.763 120.570 0.228 0.000 3.074 99 I HA 0.665 4.835 4.170 -0.001 0.000 0.310 99 I C -1.126 175.127 176.117 0.227 0.000 1.153 99 I CA -1.501 59.891 61.300 0.154 0.000 0.993 99 I CB 2.336 40.381 38.000 0.076 0.000 1.237 99 I HN -0.102 nan 8.210 nan 0.000 0.443 100 V N 3.786 123.685 119.914 -0.025 0.000 2.459 100 V HA 0.557 4.677 4.120 -0.001 0.000 0.295 100 V C -0.164 175.541 176.094 -0.647 0.000 1.029 100 V CA -0.594 61.567 62.300 -0.231 0.000 0.874 100 V CB 1.692 33.466 31.823 -0.082 0.000 0.985 100 V HN 0.544 nan 8.190 nan 0.000 0.438 101 V N 4.833 123.900 119.914 -1.413 0.000 2.588 101 V HA 0.559 4.678 4.120 -0.001 0.000 0.304 101 V C -0.440 175.215 176.094 -0.732 0.000 1.042 101 V CA -0.509 61.145 62.300 -1.078 0.000 0.877 101 V CB 1.769 32.829 31.823 -1.271 0.000 0.996 101 V HN 0.953 nan 8.190 nan 0.000 0.425 102 Q N 3.048 122.619 119.800 -0.383 0.000 2.347 102 Q HA 0.432 4.772 4.340 -0.001 0.000 0.271 102 Q C -1.496 174.427 176.000 -0.127 0.000 1.064 102 Q CA -0.707 54.977 55.803 -0.198 0.000 0.800 102 Q CB 2.013 30.653 28.738 -0.164 0.000 1.304 102 Q HN 0.928 nan 8.270 nan 0.000 0.438 103 H N 3.074 122.083 119.070 -0.103 0.000 2.467 103 H HA 0.235 4.790 4.556 -0.000 0.000 0.326 103 H C -0.095 175.205 175.328 -0.047 0.000 1.094 103 H CA 0.876 56.897 56.048 -0.046 0.000 1.253 103 H CB 1.455 31.234 29.762 0.030 0.000 1.439 103 H HN 0.950 nan 8.280 nan 0.000 0.479 104 T N 0.000 114.203 114.554 -0.585 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 104 T CA 0.000 61.897 62.100 -0.339 0.000 1.349 104 T CB 0.000 68.675 68.868 -0.321 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658