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 1oau_1_O DATA FIRST_RESID 6 DATA SEQUENCE QESALTTSPG ETVTLTCRSS TGAVTTSNYA NWVQEKPDHL FTGLIGGTNN DATA SEQUENCE RAPGVPARFS GSLIGNKAAL TITGAQTEDE AIYFCXXXXX XXXXXXXGTK DATA SEQUENCE LTVL 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.035 176.000 0.058 0.000 1.003 6 Q CA 0.000 55.844 55.803 0.069 0.000 1.022 6 Q CB 0.000 28.779 28.738 0.068 0.000 1.108 7 E N 0.526 120.766 120.200 0.066 0.000 2.413 7 E HA -0.023 4.327 4.350 -0.000 0.000 0.263 7 E C 0.846 177.467 176.600 0.034 0.000 1.015 7 E CA 0.661 57.088 56.400 0.045 0.000 0.916 7 E CB 0.732 30.457 29.700 0.042 0.000 0.947 7 E HN 0.630 nan 8.360 nan 0.000 0.440 8 S N 2.310 118.025 115.700 0.025 0.000 2.357 8 S HA 0.046 4.516 4.470 -0.000 0.000 0.221 8 S C 0.779 175.386 174.600 0.013 0.000 1.031 8 S CA 0.427 58.637 58.200 0.017 0.000 0.982 8 S CB 0.203 63.414 63.200 0.018 0.000 0.853 8 S HN 0.530 nan 8.310 nan 0.000 0.458 9 A N 0.250 123.079 122.820 0.016 0.000 2.515 9 A HA 0.799 5.119 4.320 -0.000 0.000 0.298 9 A C -1.248 176.345 177.584 0.015 0.000 1.059 9 A CA -0.816 51.230 52.037 0.016 0.000 0.698 9 A CB 1.253 20.261 19.000 0.014 0.000 1.289 9 A HN 0.438 nan 8.150 nan 0.000 0.404 10 L N 0.851 122.083 121.223 0.015 0.000 2.472 10 L HA 0.628 4.968 4.340 -0.000 0.000 0.260 10 L C -0.724 176.149 176.870 0.005 0.000 0.963 10 L CA -0.528 54.315 54.840 0.005 0.000 0.829 10 L CB 2.960 45.015 42.059 -0.006 0.000 1.348 10 L HN 0.740 nan 8.230 nan 0.000 0.408 11 T N 0.395 114.947 114.554 -0.003 0.000 2.824 11 T HA 0.557 4.906 4.350 -0.000 0.000 0.282 11 T C -0.357 174.335 174.700 -0.014 0.000 0.993 11 T CA -0.327 61.772 62.100 -0.003 0.000 0.967 11 T CB 2.195 71.062 68.868 -0.001 0.000 0.960 11 T HN 0.634 nan 8.240 nan 0.000 0.441 12 T N 1.112 115.657 114.554 -0.016 0.000 2.693 12 T HA 0.769 5.119 4.350 -0.000 0.000 0.278 12 T C -0.929 173.758 174.700 -0.021 0.000 0.994 12 T CA -0.460 61.623 62.100 -0.028 0.000 1.033 12 T CB 1.586 70.426 68.868 -0.047 0.000 1.342 12 T HN 0.479 nan 8.240 nan 0.000 0.538 13 S N 1.349 117.032 115.700 -0.029 0.000 2.595 13 S HA 0.662 5.131 4.470 -0.000 0.000 0.281 13 S C -2.856 171.725 174.600 -0.030 0.000 1.117 13 S CA -1.009 57.177 58.200 -0.023 0.000 0.873 13 S CB 1.807 64.994 63.200 -0.021 0.000 1.108 13 S HN 0.542 nan 8.310 nan 0.000 0.477 14 P HA 0.179 nan 4.420 nan 0.000 0.261 14 P C 0.865 178.143 177.300 -0.037 0.000 1.183 14 P CA 1.270 64.353 63.100 -0.028 0.000 0.761 14 P CB 0.103 31.792 31.700 -0.018 0.000 0.785 15 G N 1.908 110.678 108.800 -0.050 0.000 2.225 15 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.254 15 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.254 15 G C 0.250 175.113 174.900 -0.062 0.000 0.988 15 G CA -0.173 44.895 45.100 -0.054 0.000 0.625 15 G HN 0.547 nan 8.290 nan 0.000 0.527 16 E N 0.344 120.507 120.200 -0.062 0.000 2.376 16 E HA 0.494 4.844 4.350 -0.000 0.000 0.254 16 E C -0.219 176.329 176.600 -0.088 0.000 1.213 16 E CA 0.249 56.610 56.400 -0.065 0.000 0.945 16 E CB 0.476 30.144 29.700 -0.054 0.000 1.057 16 E HN 0.149 nan 8.360 nan 0.000 0.479 17 T N 0.752 115.255 114.554 -0.086 0.000 2.823 17 T HA 0.439 4.788 4.350 -0.000 0.000 0.279 17 T C -1.001 173.637 174.700 -0.103 0.000 0.998 17 T CA -0.560 61.477 62.100 -0.106 0.000 0.994 17 T CB 1.430 70.242 68.868 -0.094 0.000 0.960 17 T HN 0.186 nan 8.240 nan 0.000 0.448 18 V N 2.788 122.623 119.914 -0.132 0.000 2.888 18 V HA 0.747 4.867 4.120 -0.000 0.000 0.309 18 V C -1.062 174.938 176.094 -0.157 0.000 1.114 18 V CA -0.302 61.923 62.300 -0.125 0.000 0.940 18 V CB 2.654 34.405 31.823 -0.121 0.000 1.021 18 V HN 0.934 nan 8.190 nan 0.000 0.426 19 T N 6.955 121.430 114.554 -0.131 0.000 2.812 19 T HA 0.676 5.026 4.350 -0.000 0.000 0.282 19 T C -1.026 173.598 174.700 -0.128 0.000 0.990 19 T CA -0.244 61.767 62.100 -0.149 0.000 0.960 19 T CB 1.230 70.033 68.868 -0.108 0.000 0.948 19 T HN 0.441 nan 8.240 nan 0.000 0.438 20 L N 3.498 124.608 121.223 -0.188 0.000 2.325 20 L HA 0.697 5.037 4.340 -0.000 0.000 0.278 20 L C 0.874 177.763 176.870 0.032 0.000 1.023 20 L CA -0.327 54.461 54.840 -0.085 0.000 0.811 20 L CB 1.776 43.756 42.059 -0.132 0.000 1.249 20 L HN 0.797 nan 8.230 nan 0.000 0.431 21 T N -2.203 112.463 114.554 0.186 0.000 2.932 21 T HA 0.478 4.828 4.350 -0.000 0.000 0.289 21 T C -0.255 174.648 174.700 0.338 0.000 1.039 21 T CA -0.688 61.566 62.100 0.256 0.000 1.024 21 T CB 1.593 70.537 68.868 0.127 0.000 1.090 21 T HN 0.623 nan 8.240 nan 0.000 0.496 22 C N 2.596 122.062 119.300 0.276 0.000 3.254 22 C HA 0.483 4.943 4.460 -0.000 0.000 0.264 22 C C 0.621 175.650 174.990 0.065 0.000 2.396 22 C CA -0.678 58.406 59.018 0.111 0.000 1.468 22 C CB -1.902 25.793 27.740 -0.075 0.000 2.871 22 C HN 1.192 nan 8.230 nan 0.000 0.480 23 R N 1.483 122.026 120.500 0.072 0.000 2.840 23 R HA 0.106 4.446 4.340 -0.000 0.000 0.272 23 R C 0.004 176.316 176.300 0.020 0.000 0.975 23 R CA 1.390 57.518 56.100 0.046 0.000 1.132 23 R CB 0.362 30.686 30.300 0.040 0.000 1.024 23 R HN 0.564 nan 8.270 nan 0.000 0.455 24 S N 0.520 116.227 115.700 0.013 0.000 2.566 24 S HA 0.120 4.590 4.470 -0.000 0.000 0.324 24 S C 1.021 175.622 174.600 0.002 0.000 1.081 24 S CA -0.125 58.076 58.200 0.001 0.000 1.105 24 S CB 1.225 64.421 63.200 -0.006 0.000 0.981 24 S HN 0.788 nan 8.310 nan 0.000 0.464 25 S N 3.725 119.424 115.700 -0.000 0.000 2.434 25 S HA -0.221 4.249 4.470 -0.000 0.000 0.243 25 S C 1.771 176.370 174.600 -0.001 0.000 1.045 25 S CA 2.419 60.619 58.200 0.001 0.000 1.019 25 S CB -1.236 61.964 63.200 0.001 0.000 0.811 25 S HN 1.024 nan 8.310 nan 0.000 0.485 26 T N -3.172 111.380 114.554 -0.003 0.000 3.035 26 T HA 0.563 4.913 4.350 -0.000 0.000 0.259 26 T C 1.167 175.865 174.700 -0.004 0.000 1.078 26 T CA 0.745 62.842 62.100 -0.004 0.000 1.132 26 T CB -0.010 68.854 68.868 -0.006 0.000 0.900 26 T HN 1.101 nan 8.240 nan 0.000 0.480 27 G N 0.723 109.521 108.800 -0.004 0.000 2.398 27 G HA2 0.461 4.421 3.960 -0.000 0.000 0.251 27 G HA3 0.461 4.421 3.960 -0.000 0.000 0.251 27 G C -1.176 173.723 174.900 -0.003 0.000 1.277 27 G CA -0.443 44.655 45.100 -0.003 0.000 0.927 27 G HN 0.653 nan 8.290 nan 0.000 0.477 28 A N -0.493 122.325 122.820 -0.004 0.000 2.425 28 A HA 0.589 4.909 4.320 -0.000 0.000 0.249 28 A C 0.554 178.133 177.584 -0.008 0.000 1.084 28 A CA -0.003 52.032 52.037 -0.002 0.000 0.781 28 A CB 0.505 19.503 19.000 -0.002 0.000 1.019 28 A HN 1.534 nan 8.150 nan 0.000 0.490 29 V N 3.193 123.105 119.914 -0.003 0.000 2.508 29 V HA 0.368 4.488 4.120 -0.000 0.000 0.281 29 V C 1.058 177.139 176.094 -0.021 0.000 1.041 29 V CA 0.597 62.891 62.300 -0.011 0.000 1.016 29 V CB 0.512 32.339 31.823 0.008 0.000 0.984 29 V HN 1.135 nan 8.190 nan 0.000 0.478 30 T N 0.310 114.834 114.554 -0.050 0.000 2.927 30 T HA 0.302 4.652 4.350 -0.000 0.000 0.286 30 T C 1.237 175.864 174.700 -0.121 0.000 1.040 30 T CA 0.115 62.173 62.100 -0.070 0.000 1.010 30 T CB 1.483 70.304 68.868 -0.078 0.000 1.177 30 T HN 0.701 nan 8.240 nan 0.000 0.546 31 T N -1.164 113.305 114.554 -0.140 0.000 3.007 31 T HA -0.073 4.276 4.350 -0.000 0.000 0.270 31 T C 1.855 176.238 174.700 -0.529 0.000 1.107 31 T CA 1.080 63.051 62.100 -0.216 0.000 1.118 31 T CB -0.932 67.856 68.868 -0.133 0.000 0.889 31 T HN 0.663 nan 8.240 nan 0.000 0.506 32 S N 1.657 117.090 115.700 -0.445 0.000 2.561 32 S HA 0.046 4.516 4.470 -0.000 0.000 0.225 32 S C 1.467 175.740 174.600 -0.546 0.000 0.977 32 S CA 0.405 58.255 58.200 -0.582 0.000 0.926 32 S CB -0.562 62.500 63.200 -0.230 0.000 0.769 32 S HN 0.675 nan 8.310 nan 0.000 0.533 33 N N 0.218 118.699 118.700 -0.364 0.000 2.353 33 N HA 0.180 4.920 4.740 -0.000 0.000 0.185 33 N C -0.849 174.644 175.510 -0.029 0.000 1.098 33 N CA -0.234 52.735 53.050 -0.135 0.000 0.872 33 N CB -0.258 38.183 38.487 -0.078 0.000 0.970 33 N HN 0.312 nan 8.380 nan 0.000 0.467 34 Y N 0.049 120.351 120.300 0.003 0.000 2.973 34 Y HA -0.309 4.241 4.550 -0.000 0.000 0.210 34 Y C 0.584 176.483 175.900 -0.002 0.000 1.191 34 Y CA -0.301 57.804 58.100 0.009 0.000 0.991 34 Y CB -2.341 36.120 38.460 0.003 0.000 1.231 34 Y HN 0.054 nan 8.280 nan 0.000 0.504 35 A N 1.088 123.958 122.820 0.083 0.000 2.598 35 A HA 0.079 4.399 4.320 -0.000 0.000 0.239 35 A C 0.575 178.167 177.584 0.013 0.000 1.032 35 A CA 0.273 52.311 52.037 0.003 0.000 0.760 35 A CB 0.128 19.144 19.000 0.027 0.000 0.946 35 A HN 0.587 nan 8.150 nan 0.000 0.512 36 N N 0.852 119.470 118.700 -0.137 0.000 2.319 36 N HA 0.540 5.280 4.740 -0.000 0.000 0.305 36 N C -1.721 173.632 175.510 -0.262 0.000 1.103 36 N CA -0.161 52.852 53.050 -0.062 0.000 0.815 36 N CB 1.411 39.882 38.487 -0.026 0.000 1.288 36 N HN 0.688 nan 8.380 nan 0.000 0.493 37 W N 1.226 122.585 121.300 0.099 0.000 2.619 37 W HA 0.511 5.171 4.660 -0.000 0.000 0.327 37 W C -0.732 175.866 176.519 0.133 0.000 1.027 37 W CA -0.590 56.835 57.345 0.133 0.000 1.233 37 W CB 1.356 30.892 29.460 0.128 0.000 1.370 37 W HN -0.047 nan 8.180 nan 0.000 0.453 38 V N 3.482 123.621 119.914 0.375 0.000 2.531 38 V HA 0.344 4.464 4.120 -0.000 0.000 0.301 38 V C -0.361 175.932 176.094 0.332 0.000 1.034 38 V CA -1.097 61.382 62.300 0.298 0.000 0.865 38 V CB 1.737 33.714 31.823 0.257 0.000 0.995 38 V HN 0.493 nan 8.190 nan 0.000 0.424 39 Q N 3.780 123.669 119.800 0.149 0.000 2.290 39 Q HA 0.407 4.747 4.340 -0.000 0.000 0.259 39 Q C -0.595 175.300 176.000 -0.174 0.000 0.941 39 Q CA -0.359 55.343 55.803 -0.169 0.000 0.912 39 Q CB 1.513 30.019 28.738 -0.387 0.000 1.244 39 Q HN 0.847 nan 8.270 nan 0.000 0.441 40 E N 4.628 124.641 120.200 -0.311 0.000 2.113 40 E HA 0.231 4.581 4.350 -0.000 0.000 0.273 40 E C -1.006 175.356 176.600 -0.396 0.000 0.924 40 E CA -0.621 55.441 56.400 -0.564 0.000 0.764 40 E CB 0.815 29.955 29.700 -0.933 0.000 1.104 40 E HN 0.390 nan 8.360 nan 0.000 0.406 41 K N 4.266 124.486 120.400 -0.300 0.000 2.098 41 K HA 0.417 4.737 4.320 -0.000 0.000 0.258 41 K C -2.427 174.098 176.600 -0.125 0.000 0.973 41 K CA -2.205 53.977 56.287 -0.175 0.000 0.898 41 K CB 0.959 33.393 32.500 -0.111 0.000 1.057 41 K HN 0.416 nan 8.250 nan 0.000 0.447 42 P HA -0.155 nan 4.420 nan 0.000 0.269 42 P C 0.100 177.401 177.300 0.001 0.000 1.200 42 P CA 0.785 63.876 63.100 -0.015 0.000 0.779 42 P CB 0.280 31.973 31.700 -0.012 0.000 0.841 43 D N 0.416 120.830 120.400 0.024 0.000 3.091 43 D HA -0.208 4.431 4.640 -0.000 0.000 0.216 43 D C -0.519 175.829 176.300 0.080 0.000 1.129 43 D CA 0.697 54.694 54.000 -0.004 0.000 0.913 43 D CB -2.063 38.731 40.800 -0.011 0.000 1.101 43 D HN 0.578 nan 8.370 nan 0.000 0.426 44 H N -1.850 117.181 119.070 -0.065 0.000 2.748 44 H HA -0.180 4.376 4.556 -0.000 0.000 0.322 44 H C -0.045 175.249 175.328 -0.057 0.000 1.208 44 H CA 1.241 57.251 56.048 -0.063 0.000 1.151 44 H CB -1.857 27.934 29.762 0.048 0.000 1.505 44 H HN 0.394 nan 8.280 nan 0.000 0.429 45 L N 0.334 121.522 121.223 -0.058 0.000 2.297 45 L HA 0.354 4.694 4.340 -0.000 0.000 0.277 45 L C 0.491 177.278 176.870 -0.139 0.000 1.040 45 L CA -0.437 54.382 54.840 -0.035 0.000 0.867 45 L CB 0.288 42.333 42.059 -0.023 0.000 1.244 45 L HN -0.027 nan 8.230 nan 0.000 0.433 46 F N 1.141 121.088 119.950 -0.006 0.000 2.370 46 F HA 0.567 5.094 4.527 -0.000 0.000 0.324 46 F C 0.901 176.688 175.800 -0.022 0.000 1.116 46 F CA 0.143 58.131 58.000 -0.019 0.000 1.123 46 F CB 1.803 40.776 39.000 -0.045 0.000 1.238 46 F HN 0.282 nan 8.300 nan 0.000 0.536 47 T N 0.380 115.041 114.554 0.178 0.000 2.942 47 T HA 0.472 4.822 4.350 -0.000 0.000 0.327 47 T C -0.485 174.262 174.700 0.079 0.000 1.360 47 T CA -0.868 61.281 62.100 0.083 0.000 1.055 47 T CB 1.626 70.501 68.868 0.012 0.000 1.261 47 T HN 0.839 nan 8.240 nan 0.000 0.485 48 G N 1.329 110.160 108.800 0.052 0.000 2.353 48 G HA2 0.580 4.539 3.960 -0.000 0.000 0.284 48 G HA3 0.580 4.539 3.960 -0.000 0.000 0.284 48 G C 0.264 175.180 174.900 0.026 0.000 1.172 48 G CA -0.345 44.787 45.100 0.053 0.000 0.854 48 G HN 0.657 nan 8.290 nan 0.000 0.485 49 L N 1.848 123.101 121.223 0.050 0.000 2.919 49 L HA 0.480 4.820 4.340 -0.000 0.000 0.169 49 L C 0.541 177.452 176.870 0.067 0.000 1.228 49 L CA 0.013 54.846 54.840 -0.012 0.000 0.862 49 L CB 0.088 42.094 42.059 -0.088 0.000 1.313 49 L HN 0.338 nan 8.230 nan 0.000 0.526 50 I N -0.529 120.147 120.570 0.176 0.000 2.603 50 I HA 0.567 4.737 4.170 -0.000 0.000 0.300 50 I C -0.337 175.918 176.117 0.230 0.000 1.017 50 I CA -0.475 60.953 61.300 0.213 0.000 1.098 50 I CB 2.108 40.270 38.000 0.269 0.000 1.279 50 I HN 0.102 nan 8.210 nan 0.000 0.437 51 G N 1.782 110.688 108.800 0.176 0.000 2.690 51 G HA2 0.502 4.461 3.960 -0.000 0.000 0.291 51 G HA3 0.502 4.461 3.960 -0.000 0.000 0.291 51 G C 0.120 175.110 174.900 0.151 0.000 1.403 51 G CA -0.254 44.933 45.100 0.146 0.000 0.864 51 G HN 0.990 nan 8.290 nan 0.000 0.480 52 G N -0.452 108.449 108.800 0.167 0.000 2.305 52 G HA2 0.026 3.986 3.960 -0.000 0.000 0.287 52 G HA3 0.026 3.986 3.960 -0.000 0.000 0.287 52 G C 1.110 176.118 174.900 0.181 0.000 1.036 52 G CA 1.476 46.702 45.100 0.210 0.000 0.887 52 G HN 2.112 nan 8.290 nan 0.000 0.505 53 T N -1.654 113.013 114.554 0.188 0.000 13.229 53 T HA -0.394 3.956 4.350 -0.000 0.000 0.418 53 T C 1.425 176.233 174.700 0.180 0.000 1.449 53 T CA 2.518 64.728 62.100 0.182 0.000 2.373 53 T CB -1.375 67.564 68.868 0.119 0.000 2.798 53 T HN 1.789 nan 8.240 nan 0.000 0.615 54 N N 1.570 120.350 118.700 0.132 0.000 2.170 54 N HA 0.232 4.972 4.740 -0.000 0.000 0.222 54 N C -0.537 175.029 175.510 0.095 0.000 1.218 54 N CA -0.118 52.994 53.050 0.103 0.000 0.889 54 N CB -0.426 38.104 38.487 0.072 0.000 1.083 54 N HN 0.514 nan 8.380 nan 0.000 0.520 55 N N 1.103 119.866 118.700 0.106 0.000 2.739 55 N HA 0.093 4.833 4.740 -0.000 0.000 0.266 55 N C -0.572 174.991 175.510 0.088 0.000 1.168 55 N CA -0.300 52.802 53.050 0.087 0.000 1.055 55 N CB 0.428 38.962 38.487 0.080 0.000 1.393 55 N HN 0.119 nan 8.380 nan 0.000 0.514 56 R N 1.447 121.997 120.500 0.083 0.000 2.570 56 R HA 0.208 4.548 4.340 -0.000 0.000 0.277 56 R C 0.035 176.374 176.300 0.065 0.000 1.039 56 R CA -0.102 56.048 56.100 0.082 0.000 1.065 56 R CB 0.422 30.775 30.300 0.088 0.000 0.964 56 R HN 0.441 nan 8.270 nan 0.000 0.428 57 A N 5.989 128.843 122.820 0.056 0.000 2.279 57 A HA 0.493 4.812 4.320 -0.000 0.000 0.303 57 A C -2.211 175.396 177.584 0.039 0.000 1.108 57 A CA -1.686 50.377 52.037 0.043 0.000 0.830 57 A CB 0.428 19.450 19.000 0.036 0.000 1.106 57 A HN 0.492 nan 8.150 nan 0.000 0.493 58 P HA 0.318 nan 4.420 nan 0.000 0.268 58 P C 1.070 178.387 177.300 0.029 0.000 1.205 58 P CA 1.739 64.858 63.100 0.031 0.000 0.771 58 P CB 0.971 32.686 31.700 0.025 0.000 0.858 59 G N 1.568 110.387 108.800 0.033 0.000 2.527 59 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 59 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 59 G C -0.018 174.908 174.900 0.043 0.000 1.177 59 G CA -0.043 45.076 45.100 0.033 0.000 0.695 59 G HN 0.517 nan 8.290 nan 0.000 0.517 60 V N 5.363 125.300 119.914 0.038 0.000 2.441 60 V HA 0.300 4.419 4.120 -0.000 0.000 0.279 60 V C -0.854 175.306 176.094 0.111 0.000 0.990 60 V CA -0.218 62.109 62.300 0.044 0.000 1.116 60 V CB 0.178 32.013 31.823 0.020 0.000 0.977 60 V HN 0.517 nan 8.190 nan 0.000 0.470 61 P HA -0.031 nan 4.420 nan 0.000 0.266 61 P C 0.527 177.954 177.300 0.213 0.000 1.186 61 P CA 0.202 63.418 63.100 0.193 0.000 0.767 61 P CB 0.835 32.690 31.700 0.259 0.000 0.820 62 A N 3.407 126.296 122.820 0.115 0.000 2.239 62 A HA -0.119 4.201 4.320 -0.000 0.000 0.209 62 A C 1.914 179.520 177.584 0.038 0.000 1.171 62 A CA 0.591 52.675 52.037 0.079 0.000 0.768 62 A CB -0.912 18.114 19.000 0.043 0.000 0.790 62 A HN 0.681 nan 8.150 nan 0.000 0.478 63 R N -1.770 118.731 120.500 0.002 0.000 2.299 63 R HA 0.167 4.507 4.340 -0.000 0.000 0.197 63 R C -0.766 175.352 176.300 -0.303 0.000 0.971 63 R CA 0.044 56.043 56.100 -0.169 0.000 1.030 63 R CB -0.275 29.871 30.300 -0.257 0.000 0.932 63 R HN 0.300 nan 8.270 nan 0.000 0.477 64 F N 1.937 121.860 119.950 -0.045 0.000 2.405 64 F HA 0.327 4.854 4.527 -0.000 0.000 0.355 64 F C -0.097 175.652 175.800 -0.085 0.000 1.121 64 F CA -0.563 57.389 58.000 -0.079 0.000 1.112 64 F CB 1.800 40.778 39.000 -0.037 0.000 1.126 64 F HN -0.021 nan 8.300 nan 0.000 0.481 65 S N 1.527 117.231 115.700 0.007 0.000 2.521 65 S HA 0.793 5.263 4.470 -0.000 0.000 0.295 65 S C -0.244 174.297 174.600 -0.098 0.000 1.098 65 S CA -1.019 57.164 58.200 -0.027 0.000 0.999 65 S CB 1.805 64.976 63.200 -0.049 0.000 1.034 65 S HN 0.839 nan 8.310 nan 0.000 0.483 66 G N 1.015 109.792 108.800 -0.037 0.000 2.502 66 G HA2 0.591 4.551 3.960 -0.000 0.000 0.311 66 G HA3 0.591 4.551 3.960 -0.000 0.000 0.311 66 G C -0.360 174.568 174.900 0.047 0.000 1.270 66 G CA -0.538 44.549 45.100 -0.021 0.000 0.948 66 G HN 0.920 nan 8.290 nan 0.000 0.487 67 S N 1.868 117.592 115.700 0.039 0.000 2.732 67 S HA 0.718 5.187 4.470 -0.000 0.000 0.293 67 S C -0.700 173.940 174.600 0.066 0.000 1.159 67 S CA -0.951 57.276 58.200 0.046 0.000 0.847 67 S CB 1.162 64.368 63.200 0.010 0.000 1.169 67 S HN 0.564 nan 8.310 nan 0.000 0.501 68 L N 2.016 123.267 121.223 0.047 0.000 2.262 68 L HA 0.544 4.883 4.340 -0.000 0.000 0.288 68 L C -0.877 176.011 176.870 0.030 0.000 1.035 68 L CA -0.743 54.124 54.840 0.045 0.000 0.820 68 L CB 0.574 42.652 42.059 0.031 0.000 1.204 68 L HN 0.514 nan 8.230 nan 0.000 0.424 69 I N 3.529 124.121 120.570 0.036 0.000 2.371 69 I HA 0.418 4.587 4.170 -0.000 0.000 0.282 69 I C 1.071 177.202 176.117 0.024 0.000 1.031 69 I CA 0.080 61.394 61.300 0.023 0.000 1.180 69 I CB 0.483 38.495 38.000 0.019 0.000 1.336 69 I HN 0.918 nan 8.210 nan 0.000 0.467 70 G N 7.294 116.104 108.800 0.016 0.000 2.596 70 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.304 70 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.304 70 G C 0.214 175.124 174.900 0.016 0.000 1.189 70 G CA 0.479 45.587 45.100 0.014 0.000 0.986 70 G HN 0.629 nan 8.290 nan 0.000 0.548 71 N N 1.540 120.251 118.700 0.018 0.000 2.610 71 N HA 0.539 5.278 4.740 -0.000 0.000 0.309 71 N C -0.324 175.202 175.510 0.026 0.000 1.536 71 N CA 0.102 53.163 53.050 0.017 0.000 0.954 71 N CB 1.233 39.727 38.487 0.011 0.000 1.310 71 N HN 0.683 nan 8.380 nan 0.000 0.502 72 K N -0.123 120.302 120.400 0.041 0.000 2.562 72 K HA 0.667 4.986 4.320 -0.000 0.000 0.267 72 K C -1.113 175.547 176.600 0.099 0.000 0.938 72 K CA -0.781 55.544 56.287 0.063 0.000 0.840 72 K CB 2.535 35.076 32.500 0.069 0.000 1.390 72 K HN 0.174 nan 8.250 nan 0.000 0.428 73 A N 1.319 124.221 122.820 0.136 0.000 2.407 73 A HA 0.723 5.043 4.320 -0.000 0.000 0.248 73 A C -0.649 177.161 177.584 0.377 0.000 1.082 73 A CA 0.043 52.222 52.037 0.237 0.000 0.785 73 A CB 0.491 19.622 19.000 0.218 0.000 1.020 73 A HN 0.672 nan 8.150 nan 0.000 0.489 74 A N 1.151 124.188 122.820 0.361 0.000 2.486 74 A HA 0.641 4.961 4.320 -0.000 0.000 0.300 74 A C -1.262 176.176 177.584 -0.244 0.000 1.048 74 A CA -0.453 51.679 52.037 0.159 0.000 0.696 74 A CB 1.315 20.335 19.000 0.034 0.000 1.278 74 A HN 1.708 nan 8.150 nan 0.000 0.405 75 L N 1.583 122.344 121.223 -0.770 0.000 2.319 75 L HA 0.741 5.081 4.340 -0.000 0.000 0.281 75 L C -0.603 175.935 176.870 -0.554 0.000 1.005 75 L CA 0.349 54.547 54.840 -1.070 0.000 0.828 75 L CB 1.657 42.518 42.059 -1.996 0.000 1.227 75 L HN 0.592 nan 8.230 nan 0.000 0.415 76 T N 6.484 120.819 114.554 -0.364 0.000 2.807 76 T HA 0.586 4.936 4.350 -0.000 0.000 0.279 76 T C -0.114 174.421 174.700 -0.275 0.000 0.993 76 T CA -0.090 61.850 62.100 -0.266 0.000 0.970 76 T CB 0.962 69.721 68.868 -0.181 0.000 0.950 76 T HN 0.438 nan 8.240 nan 0.000 0.441 77 I N 3.341 123.725 120.570 -0.309 0.000 2.330 77 I HA 0.215 4.385 4.170 -0.000 0.000 0.286 77 I C 0.340 176.279 176.117 -0.297 0.000 1.025 77 I CA -0.511 60.544 61.300 -0.409 0.000 1.197 77 I CB 1.062 38.771 38.000 -0.484 0.000 1.358 77 I HN 0.525 nan 8.210 nan 0.000 0.467 78 T N 4.953 119.347 114.554 -0.267 0.000 2.782 78 T HA 0.397 4.747 4.350 -0.000 0.000 0.298 78 T C 0.710 175.303 174.700 -0.178 0.000 0.944 78 T CA -0.273 61.718 62.100 -0.182 0.000 1.001 78 T CB 0.537 69.323 68.868 -0.137 0.000 0.932 78 T HN 1.000 nan 8.240 nan 0.000 0.524 79 G N 2.721 111.429 108.800 -0.152 0.000 2.638 79 G HA2 0.088 4.048 3.960 -0.000 0.000 0.269 79 G HA3 0.088 4.048 3.960 -0.000 0.000 0.269 79 G C 0.164 174.974 174.900 -0.151 0.000 1.141 79 G CA -0.606 44.419 45.100 -0.126 0.000 1.081 79 G HN 1.123 nan 8.290 nan 0.000 0.527 80 A N 0.872 123.601 122.820 -0.151 0.000 2.531 80 A HA 0.526 4.846 4.320 -0.000 0.000 0.236 80 A C 0.729 178.261 177.584 -0.087 0.000 1.062 80 A CA 0.520 52.469 52.037 -0.147 0.000 0.760 80 A CB 0.345 19.275 19.000 -0.116 0.000 0.995 80 A HN 0.671 nan 8.150 nan 0.000 0.501 81 Q N 0.991 120.754 119.800 -0.061 0.000 2.297 81 Q HA 0.311 4.651 4.340 -0.000 0.000 0.268 81 Q C 0.973 176.983 176.000 0.017 0.000 1.045 81 Q CA -0.466 55.328 55.803 -0.015 0.000 0.861 81 Q CB 1.185 29.926 28.738 0.004 0.000 1.344 81 Q HN 0.803 nan 8.270 nan 0.000 0.452 82 T N 1.371 115.936 114.554 0.018 0.000 2.665 82 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 82 T C 1.339 176.066 174.700 0.047 0.000 1.035 82 T CA 2.000 64.116 62.100 0.026 0.000 1.151 82 T CB -0.050 68.829 68.868 0.019 0.000 0.862 82 T HN 0.661 nan 8.240 nan 0.000 0.438 83 E N 1.495 121.727 120.200 0.054 0.000 2.463 83 E HA -0.163 4.187 4.350 -0.000 0.000 0.201 83 E C 0.724 177.394 176.600 0.116 0.000 1.045 83 E CA 0.878 57.319 56.400 0.069 0.000 0.872 83 E CB -0.286 29.453 29.700 0.066 0.000 0.797 83 E HN 0.437 nan 8.360 nan 0.000 0.538 84 D N 1.480 121.969 120.400 0.147 0.000 2.355 84 D HA -0.043 4.597 4.640 -0.000 0.000 0.218 84 D C 0.228 176.694 176.300 0.276 0.000 1.004 84 D CA 0.244 54.406 54.000 0.271 0.000 0.880 84 D CB -0.041 40.893 40.800 0.224 0.000 0.911 84 D HN 0.426 nan 8.370 nan 0.000 0.528 85 E N 0.740 121.031 120.200 0.151 0.000 2.351 85 E HA 0.299 4.648 4.350 -0.000 0.000 0.266 85 E C -0.561 176.081 176.600 0.070 0.000 1.031 85 E CA -0.240 56.232 56.400 0.120 0.000 0.911 85 E CB 0.368 30.106 29.700 0.062 0.000 0.986 85 E HN 0.101 nan 8.360 nan 0.000 0.446 86 A N 4.181 127.037 122.820 0.060 0.000 2.415 86 A HA 0.350 4.669 4.320 -0.000 0.000 0.294 86 A C -1.425 176.059 177.584 -0.168 0.000 1.019 86 A CA -0.867 51.090 52.037 -0.134 0.000 0.603 86 A CB 0.506 19.310 19.000 -0.327 0.000 1.382 86 A HN 0.551 nan 8.150 nan 0.000 0.483 87 I N 0.744 121.140 120.570 -0.290 0.000 2.331 87 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 87 I C -1.249 174.614 176.117 -0.423 0.000 0.998 87 I CA -0.308 60.826 61.300 -0.277 0.000 1.267 87 I CB 0.909 38.746 38.000 -0.272 0.000 1.386 87 I HN 0.542 nan 8.210 nan 0.000 0.476 88 Y N 5.699 125.884 120.300 -0.191 0.000 2.331 88 Y HA 0.478 5.028 4.550 -0.000 0.000 0.338 88 Y C -0.480 175.345 175.900 -0.125 0.000 0.976 88 Y CA -0.458 57.634 58.100 -0.013 0.000 1.137 88 Y CB 1.165 39.718 38.460 0.155 0.000 1.172 88 Y HN 0.321 nan 8.280 nan 0.000 0.478 89 F N 2.898 123.032 119.950 0.307 0.000 2.444 89 F HA 0.515 5.042 4.527 -0.000 0.000 0.342 89 F C 0.445 176.262 175.800 0.029 0.000 1.121 89 F CA -1.136 56.959 58.000 0.159 0.000 0.997 89 F CB 0.844 39.926 39.000 0.137 0.000 1.130 89 F HN 0.578 nan 8.300 nan 0.000 0.454 104 T N 1.005 115.470 114.554 -0.149 0.000 2.792 104 T HA 0.404 4.754 4.350 -0.000 0.000 0.280 104 T C 0.119 174.824 174.700 0.008 0.000 0.990 104 T CA -0.518 61.576 62.100 -0.010 0.000 0.960 104 T CB 1.481 70.403 68.868 0.091 0.000 0.939 104 T HN 0.563 nan 8.240 nan 0.000 0.439 105 K N 4.062 124.458 120.400 -0.006 0.000 2.262 105 K HA 0.290 4.610 4.320 -0.000 0.000 0.288 105 K C -0.489 176.147 176.600 0.061 0.000 1.090 105 K CA -0.602 55.693 56.287 0.013 0.000 0.918 105 K CB -0.021 32.477 32.500 -0.002 0.000 1.139 105 K HN 0.345 nan 8.250 nan 0.000 0.462 106 L N 4.550 125.852 121.223 0.133 0.000 2.260 106 L HA 0.269 4.608 4.340 -0.000 0.000 0.289 106 L C -0.795 176.133 176.870 0.097 0.000 1.057 106 L CA 0.416 55.332 54.840 0.126 0.000 0.811 106 L CB 1.379 43.557 42.059 0.198 0.000 1.184 106 L HN 0.492 nan 8.230 nan 0.000 0.429 107 T N 4.784 119.369 114.554 0.052 0.000 2.799 107 T HA 0.459 4.809 4.350 -0.000 0.000 0.286 107 T C -0.377 174.341 174.700 0.030 0.000 0.973 107 T CA -0.342 61.781 62.100 0.038 0.000 1.035 107 T CB 1.190 70.072 68.868 0.022 0.000 0.932 107 T HN 0.341 nan 8.240 nan 0.000 0.469 108 V N 5.426 125.359 119.914 0.032 0.000 2.257 108 V HA 0.295 4.415 4.120 -0.000 0.000 0.269 108 V C 0.154 176.255 176.094 0.011 0.000 1.040 108 V CA -0.713 61.599 62.300 0.018 0.000 0.813 108 V CB 0.470 32.309 31.823 0.026 0.000 1.065 108 V HN 0.646 nan 8.190 nan 0.000 0.457 109 L N 0.000 121.226 121.223 0.005 0.000 2.949 109 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 109 L CA 0.000 54.842 54.840 0.003 0.000 0.813 109 L CB 0.000 42.059 42.059 0.001 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502