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 1fwa_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIPGEYHVKP GQIALNTGRA TCRVVVENHG DRPIQVGSHY HFAEVNPALK DATA SEQUENCE FDRQQAAGYR LNIPAGTAVR FEPGQKREVE LVAFAGHRAV FGFRGEVMGP DATA SEQUENCE L 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 I N 6.537 127.099 120.570 -0.013 0.000 2.468 2 I HA 0.378 4.548 4.170 -0.000 0.000 0.285 2 I C -2.170 173.939 176.117 -0.012 0.000 1.039 2 I CA -1.703 59.587 61.300 -0.017 0.000 1.074 2 I CB 2.533 40.519 38.000 -0.025 0.000 1.228 2 I HN 0.425 nan 8.210 nan 0.000 0.436 3 P HA 0.022 nan 4.420 nan 0.000 0.261 3 P C 0.822 178.119 177.300 -0.006 0.000 1.183 3 P CA 0.706 63.803 63.100 -0.005 0.000 0.761 3 P CB 0.452 32.148 31.700 -0.007 0.000 0.785 4 G N 1.929 110.738 108.800 0.016 0.000 2.203 4 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.263 4 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.263 4 G C 0.174 175.094 174.900 0.033 0.000 1.012 4 G CA 0.350 45.471 45.100 0.036 0.000 0.749 4 G HN 0.721 nan 8.290 nan 0.000 0.512 5 E N -0.284 119.932 120.200 0.028 0.000 2.404 5 E HA 0.418 4.768 4.350 -0.000 0.000 0.261 5 E C -0.110 176.611 176.600 0.202 0.000 1.074 5 E CA -0.654 55.758 56.400 0.021 0.000 0.917 5 E CB 0.730 30.438 29.700 0.014 0.000 0.965 5 E HN 0.482 nan 8.360 nan 0.000 0.433 6 Y N 0.242 120.568 120.300 0.044 0.000 2.335 6 Y HA 0.180 4.730 4.550 -0.000 0.000 0.323 6 Y C 0.357 176.331 175.900 0.123 0.000 1.224 6 Y CA -0.909 57.231 58.100 0.066 0.000 1.241 6 Y CB 1.377 39.866 38.460 0.048 0.000 1.235 6 Y HN 0.655 nan 8.280 nan 0.000 0.492 7 H N 1.976 121.141 119.070 0.159 0.000 2.569 7 H HA 0.348 4.904 4.556 -0.000 0.000 0.247 7 H C -1.667 173.690 175.328 0.049 0.000 1.346 7 H CA -0.582 55.515 56.048 0.083 0.000 1.502 7 H CB 0.443 30.235 29.762 0.051 0.000 1.512 7 H HN 0.386 nan 8.280 nan 0.000 0.502 8 V N 5.324 125.299 119.914 0.103 0.000 2.508 8 V HA 0.004 4.124 4.120 -0.000 0.000 0.281 8 V C 0.360 176.406 176.094 -0.081 0.000 1.041 8 V CA -0.288 62.004 62.300 -0.013 0.000 1.016 8 V CB 0.740 32.596 31.823 0.054 0.000 0.984 8 V HN 0.661 nan 8.190 nan 0.000 0.478 9 K N 7.218 127.533 120.400 -0.141 0.000 2.298 9 K HA 0.451 4.771 4.320 -0.000 0.000 0.280 9 K C -2.215 174.354 176.600 -0.052 0.000 1.032 9 K CA -1.172 55.036 56.287 -0.130 0.000 0.958 9 K CB 0.403 32.820 32.500 -0.138 0.000 0.978 9 K HN 0.490 nan 8.250 nan 0.000 0.472 10 P HA 0.245 nan 4.420 nan 0.000 0.269 10 P C 0.064 177.358 177.300 -0.010 0.000 1.215 10 P CA 0.006 63.103 63.100 -0.005 0.000 0.780 10 P CB 1.039 32.743 31.700 0.007 0.000 0.898 11 G N 0.840 109.638 108.800 -0.004 0.000 2.320 11 G HA2 0.170 4.130 3.960 -0.000 0.000 0.274 11 G HA3 0.170 4.130 3.960 -0.000 0.000 0.274 11 G C -2.026 172.872 174.900 -0.003 0.000 1.324 11 G CA -0.701 44.396 45.100 -0.006 0.000 0.957 11 G HN 0.607 nan 8.290 nan 0.000 0.481 12 Q N -0.948 118.849 119.800 -0.004 0.000 2.456 12 Q HA 0.628 4.968 4.340 -0.000 0.000 0.284 12 Q C -1.102 174.896 176.000 -0.004 0.000 1.061 12 Q CA -1.006 54.796 55.803 -0.002 0.000 0.799 12 Q CB 2.719 31.456 28.738 -0.002 0.000 1.445 12 Q HN 0.479 nan 8.270 nan 0.000 0.411 13 I N 1.370 121.940 120.570 -0.001 0.000 2.378 13 I HA 0.486 4.656 4.170 -0.000 0.000 0.291 13 I C -0.264 175.854 176.117 0.002 0.000 0.992 13 I CA -0.526 60.774 61.300 -0.001 0.000 1.154 13 I CB 1.293 39.294 38.000 0.002 0.000 1.315 13 I HN 0.660 nan 8.210 nan 0.000 0.448 14 A N 7.955 130.775 122.820 0.001 0.000 2.289 14 A HA 0.686 5.006 4.320 -0.000 0.000 0.298 14 A C -0.261 177.327 177.584 0.006 0.000 1.208 14 A CA -0.413 51.625 52.037 0.002 0.000 0.845 14 A CB 0.352 19.352 19.000 -0.000 0.000 1.125 14 A HN 0.692 nan 8.150 nan 0.000 0.517 15 L N 1.874 123.101 121.223 0.007 0.000 2.343 15 L HA 0.349 4.689 4.340 -0.000 0.000 0.275 15 L C 0.312 177.189 176.870 0.011 0.000 1.056 15 L CA -0.729 54.119 54.840 0.013 0.000 0.804 15 L CB 0.770 42.839 42.059 0.017 0.000 1.203 15 L HN 0.939 nan 8.230 nan 0.000 0.440 16 N N -0.212 118.499 118.700 0.018 0.000 2.699 16 N HA -0.190 4.550 4.740 -0.000 0.000 0.256 16 N C -0.210 175.305 175.510 0.008 0.000 0.993 16 N CA 0.705 53.764 53.050 0.014 0.000 0.759 16 N CB -1.104 37.387 38.487 0.006 0.000 0.906 16 N HN 0.862 nan 8.380 nan 0.000 0.541 17 T N -2.913 111.646 114.554 0.008 0.000 2.918 17 T HA 0.456 4.806 4.350 -0.000 0.000 0.302 17 T C 1.459 176.163 174.700 0.005 0.000 1.045 17 T CA -0.007 62.096 62.100 0.005 0.000 1.114 17 T CB 1.705 70.576 68.868 0.004 0.000 0.965 17 T HN 0.847 nan 8.240 nan 0.000 0.540 18 G N 1.786 110.589 108.800 0.005 0.000 2.176 18 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.252 18 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.252 18 G C 0.001 174.904 174.900 0.005 0.000 1.024 18 G CA 0.155 45.257 45.100 0.005 0.000 0.755 18 G HN 0.974 nan 8.290 nan 0.000 0.507 19 R N -0.475 120.028 120.500 0.005 0.000 2.686 19 R HA 0.708 5.048 4.340 -0.000 0.000 0.286 19 R C 0.474 176.784 176.300 0.016 0.000 0.969 19 R CA -0.279 55.822 56.100 0.003 0.000 0.898 19 R CB 1.630 31.927 30.300 -0.005 0.000 1.183 19 R HN 0.608 nan 8.270 nan 0.000 0.456 20 A N 1.538 124.370 122.820 0.021 0.000 2.540 20 A HA 0.291 4.611 4.320 -0.000 0.000 0.239 20 A C 0.217 177.895 177.584 0.156 0.000 1.061 20 A CA 0.343 52.425 52.037 0.075 0.000 0.758 20 A CB -0.019 19.031 19.000 0.083 0.000 0.991 20 A HN 0.750 nan 8.150 nan 0.000 0.502 21 T N -1.519 113.124 114.554 0.148 0.000 2.887 21 T HA 0.711 5.061 4.350 -0.000 0.000 0.292 21 T C -0.413 174.297 174.700 0.015 0.000 1.087 21 T CA -0.207 61.968 62.100 0.125 0.000 1.009 21 T CB 1.011 69.896 68.868 0.029 0.000 1.203 21 T HN 2.058 nan 8.240 nan 0.000 0.518 22 C N 0.229 119.452 119.300 -0.127 0.000 3.171 22 C HA 0.814 5.274 4.460 -0.000 0.000 0.336 22 C C -0.939 173.921 174.990 -0.218 0.000 1.198 22 C CA -1.120 57.771 59.018 -0.212 0.000 1.319 22 C CB 0.929 28.441 27.740 -0.381 0.000 1.682 22 C HN 1.203 nan 8.230 nan 0.000 0.497 23 R N 1.765 122.169 120.500 -0.160 0.000 2.474 23 R HA 0.874 5.214 4.340 -0.000 0.000 0.295 23 R C -1.166 175.053 176.300 -0.135 0.000 0.980 23 R CA -0.593 55.421 56.100 -0.144 0.000 0.934 23 R CB 1.999 32.243 30.300 -0.094 0.000 1.101 23 R HN 0.671 nan 8.270 nan 0.000 0.469 24 V N 2.492 122.323 119.914 -0.139 0.000 2.808 24 V HA 0.236 4.356 4.120 -0.000 0.000 0.308 24 V C -0.405 175.665 176.094 -0.041 0.000 1.099 24 V CA -0.953 61.298 62.300 -0.081 0.000 0.920 24 V CB 2.526 34.291 31.823 -0.098 0.000 1.014 24 V HN 0.456 nan 8.190 nan 0.000 0.425 25 V N 4.917 124.846 119.914 0.025 0.000 2.406 25 V HA 0.475 4.595 4.120 -0.000 0.000 0.272 25 V C -0.130 176.030 176.094 0.110 0.000 1.043 25 V CA -0.222 62.113 62.300 0.059 0.000 0.915 25 V CB 1.527 33.386 31.823 0.059 0.000 0.988 25 V HN 0.615 nan 8.190 nan 0.000 0.466 26 V N 4.577 124.564 119.914 0.122 0.000 2.680 26 V HA 0.572 4.692 4.120 -0.000 0.000 0.309 26 V C -0.300 175.877 176.094 0.137 0.000 1.052 26 V CA -0.696 61.673 62.300 0.114 0.000 0.908 26 V CB 1.999 33.798 31.823 -0.041 0.000 1.001 26 V HN 0.937 nan 8.190 nan 0.000 0.431 27 E N 2.794 123.071 120.200 0.128 0.000 2.246 27 E HA 0.328 4.678 4.350 -0.000 0.000 0.266 27 E C -1.099 175.613 176.600 0.186 0.000 0.880 27 E CA -0.753 55.754 56.400 0.178 0.000 0.762 27 E CB 1.519 31.373 29.700 0.255 0.000 1.180 27 E HN 0.680 nan 8.360 nan 0.000 0.416 28 N N 2.707 121.485 118.700 0.131 0.000 2.402 28 N HA 0.056 4.796 4.740 -0.000 0.000 0.252 28 N C -0.407 175.185 175.510 0.138 0.000 1.118 28 N CA 0.256 53.366 53.050 0.101 0.000 0.945 28 N CB 0.444 38.991 38.487 0.100 0.000 1.147 28 N HN 0.518 nan 8.380 nan 0.000 0.495 29 H N 0.806 119.870 119.070 -0.010 0.000 2.539 29 H HA 0.311 4.867 4.556 -0.000 0.000 0.269 29 H C 1.083 176.408 175.328 -0.004 0.000 0.980 29 H CA 0.179 56.224 56.048 -0.004 0.000 1.152 29 H CB 0.226 29.981 29.762 -0.013 0.000 1.407 29 H HN 0.547 nan 8.280 nan 0.000 0.564 30 G N -0.026 108.829 108.800 0.091 0.000 2.547 30 G HA2 0.126 4.086 3.960 -0.000 0.000 0.291 30 G HA3 0.126 4.086 3.960 -0.000 0.000 0.291 30 G C 0.255 175.175 174.900 0.032 0.000 1.211 30 G CA -0.266 44.864 45.100 0.051 0.000 0.950 30 G HN 0.361 nan 8.290 nan 0.000 0.504 31 D N -1.592 118.822 120.400 0.024 0.000 2.340 31 D HA 0.086 4.726 4.640 -0.000 0.000 0.217 31 D C 0.722 177.034 176.300 0.021 0.000 1.081 31 D CA -0.098 53.913 54.000 0.018 0.000 0.842 31 D CB 0.369 41.177 40.800 0.013 0.000 0.934 31 D HN 0.235 nan 8.370 nan 0.000 0.511 32 R N 0.680 121.196 120.500 0.026 0.000 2.744 32 R HA 0.461 4.801 4.340 -0.000 0.000 0.279 32 R C -2.661 173.663 176.300 0.040 0.000 0.977 32 R CA -1.865 54.252 56.100 0.028 0.000 0.906 32 R CB 2.268 32.582 30.300 0.022 0.000 1.197 32 R HN -0.039 nan 8.270 nan 0.000 0.463 33 P HA 0.108 nan 4.420 nan 0.000 0.269 33 P C -0.695 176.648 177.300 0.071 0.000 1.215 33 P CA 0.261 63.401 63.100 0.067 0.000 0.780 33 P CB 0.932 32.665 31.700 0.054 0.000 0.898 34 I N 1.446 122.086 120.570 0.116 0.000 2.499 34 I HA 0.323 4.492 4.170 -0.000 0.000 0.288 34 I C 0.028 176.259 176.117 0.190 0.000 1.048 34 I CA -0.651 60.714 61.300 0.107 0.000 1.062 34 I CB 2.371 40.407 38.000 0.060 0.000 1.238 34 I HN 0.312 nan 8.210 nan 0.000 0.426 35 Q N 5.270 125.139 119.800 0.115 0.000 2.330 35 Q HA 0.637 4.977 4.340 -0.000 0.000 0.269 35 Q C -1.799 174.254 176.000 0.090 0.000 1.022 35 Q CA -0.623 55.253 55.803 0.121 0.000 0.796 35 Q CB 2.459 31.236 28.738 0.065 0.000 1.271 35 Q HN 0.519 nan 8.270 nan 0.000 0.450 36 V N 2.908 122.915 119.914 0.155 0.000 2.459 36 V HA 0.662 4.782 4.120 -0.000 0.000 0.295 36 V C 0.619 176.812 176.094 0.165 0.000 1.029 36 V CA -0.585 61.789 62.300 0.123 0.000 0.874 36 V CB 1.543 33.511 31.823 0.242 0.000 0.985 36 V HN 0.890 nan 8.190 nan 0.000 0.438 37 G N 1.888 110.799 108.800 0.184 0.000 2.572 37 G HA2 0.363 4.323 3.960 -0.000 0.000 0.261 37 G HA3 0.363 4.323 3.960 -0.000 0.000 0.261 37 G C 1.130 176.199 174.900 0.282 0.000 1.197 37 G CA 0.309 45.550 45.100 0.234 0.000 0.870 37 G HN 0.944 nan 8.290 nan 0.000 0.548 38 S N -0.459 115.401 115.700 0.267 0.000 2.400 38 S HA -0.171 4.299 4.470 -0.000 0.000 0.232 38 S C 1.513 176.233 174.600 0.200 0.000 1.025 38 S CA 1.653 59.991 58.200 0.231 0.000 0.993 38 S CB -0.300 63.062 63.200 0.271 0.000 0.808 38 S HN 0.622 nan 8.310 nan 0.000 0.478 39 H N -1.058 118.185 119.070 0.288 0.000 2.594 39 H HA 0.406 4.962 4.556 -0.000 0.000 0.279 39 H C -0.389 175.254 175.328 0.524 0.000 1.042 39 H CA -0.816 55.460 56.048 0.380 0.000 1.177 39 H CB -0.199 29.757 29.762 0.323 0.000 1.524 39 H HN 0.527 nan 8.280 nan 0.000 0.537 40 Y N 1.671 122.239 120.300 0.447 0.000 2.411 40 Y HA 0.003 4.553 4.550 -0.000 0.000 0.333 40 Y C 0.751 176.806 175.900 0.257 0.000 1.186 40 Y CA -0.270 58.109 58.100 0.464 0.000 1.381 40 Y CB 0.288 38.968 38.460 0.367 0.000 1.273 40 Y HN 0.283 nan 8.280 nan 0.000 0.546 41 H N 7.386 126.098 119.070 -0.598 0.000 3.215 41 H HA -0.082 4.474 4.556 -0.000 0.000 0.253 41 H C 0.552 175.839 175.328 -0.067 0.000 1.102 41 H CA 0.015 55.780 56.048 -0.472 0.000 1.482 41 H CB 0.110 29.222 29.762 -1.083 0.000 1.542 41 H HN 0.955 nan 8.280 nan 0.000 0.498 42 F N 4.433 124.308 119.950 -0.126 0.000 2.154 42 F HA -0.267 4.260 4.527 -0.000 0.000 0.301 42 F C 2.360 178.139 175.800 -0.035 0.000 1.087 42 F CA 1.651 59.623 58.000 -0.047 0.000 1.274 42 F CB -0.278 38.652 39.000 -0.117 0.000 1.009 42 F HN 0.722 nan 8.300 nan 0.000 0.485 43 A N -0.767 121.871 122.820 -0.303 0.000 2.125 43 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 43 A C 1.667 179.115 177.584 -0.228 0.000 1.156 43 A CA 1.630 53.525 52.037 -0.238 0.000 0.671 43 A CB -0.614 18.168 19.000 -0.362 0.000 0.794 43 A HN 0.557 nan 8.150 nan 0.000 0.459 44 E N -0.002 120.057 120.200 -0.235 0.000 2.569 44 E HA 0.201 4.551 4.350 -0.000 0.000 0.205 44 E C 0.206 176.958 176.600 0.253 0.000 1.006 44 E CA -0.206 56.208 56.400 0.024 0.000 0.985 44 E CB 0.477 30.231 29.700 0.089 0.000 1.060 44 E HN 0.550 nan 8.360 nan 0.000 0.460 45 V N -0.886 119.100 119.914 0.120 0.000 3.546 45 V HA 0.107 4.227 4.120 -0.000 0.000 0.296 45 V C 0.731 176.793 176.094 -0.055 0.000 1.082 45 V CA -1.122 61.152 62.300 -0.044 0.000 1.086 45 V CB 0.492 32.073 31.823 -0.403 0.000 1.174 45 V HN 0.113 nan 8.190 nan 0.000 0.464 46 N N 1.841 120.473 118.700 -0.113 0.000 2.294 46 N HA 0.025 4.765 4.740 -0.000 0.000 0.263 46 N C -1.658 173.808 175.510 -0.074 0.000 1.281 46 N CA -0.748 52.260 53.050 -0.071 0.000 0.846 46 N CB 0.897 39.335 38.487 -0.081 0.000 1.061 46 N HN 0.506 nan 8.380 nan 0.000 0.478 47 P HA -0.095 nan 4.420 nan 0.000 0.220 47 P C 0.567 177.813 177.300 -0.090 0.000 1.144 47 P CA 1.192 64.242 63.100 -0.083 0.000 0.800 47 P CB 0.134 31.800 31.700 -0.058 0.000 0.772 48 A N -1.108 121.677 122.820 -0.059 0.000 2.066 48 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 48 A C 1.066 178.628 177.584 -0.037 0.000 1.157 48 A CA 0.512 52.530 52.037 -0.033 0.000 0.670 48 A CB -0.960 18.040 19.000 -0.001 0.000 0.804 48 A HN 0.143 nan 8.150 nan 0.000 0.453 49 L N 0.910 122.091 121.223 -0.071 0.000 2.315 49 L HA 0.176 4.516 4.340 -0.000 0.000 0.283 49 L C 0.394 177.265 176.870 0.001 0.000 1.089 49 L CA -0.159 54.647 54.840 -0.056 0.000 0.833 49 L CB 0.801 42.768 42.059 -0.152 0.000 1.170 49 L HN 0.199 nan 8.230 nan 0.000 0.442 50 K N 5.739 126.135 120.400 -0.007 0.000 2.234 50 K HA 0.563 4.883 4.320 -0.000 0.000 0.277 50 K C -1.015 175.657 176.600 0.119 0.000 1.038 50 K CA -0.335 55.884 56.287 -0.113 0.000 0.888 50 K CB 0.719 33.000 32.500 -0.365 0.000 1.091 50 K HN 0.443 nan 8.250 nan 0.000 0.467 51 F N -0.143 119.743 119.950 -0.106 0.000 3.122 51 F HA 0.237 4.764 4.527 -0.000 0.000 0.325 51 F C -1.137 174.633 175.800 -0.050 0.000 1.162 51 F CA -1.379 56.592 58.000 -0.049 0.000 0.876 51 F CB 0.579 39.584 39.000 0.009 0.000 1.429 51 F HN 0.233 nan 8.300 nan 0.000 0.484 52 D N 1.541 122.020 120.400 0.131 0.000 2.470 52 D HA 0.210 4.850 4.640 -0.000 0.000 0.226 52 D C 1.074 177.362 176.300 -0.020 0.000 1.196 52 D CA -0.078 53.921 54.000 -0.002 0.000 0.979 52 D CB 0.548 41.381 40.800 0.054 0.000 1.059 52 D HN 0.476 nan 8.370 nan 0.000 0.515 53 R N 2.452 122.736 120.500 -0.361 0.000 2.159 53 R HA -0.179 4.161 4.340 -0.000 0.000 0.237 53 R C 1.782 178.050 176.300 -0.053 0.000 1.131 53 R CA 0.665 56.574 56.100 -0.318 0.000 0.982 53 R CB -0.448 29.589 30.300 -0.438 0.000 0.868 53 R HN 0.573 nan 8.270 nan 0.000 0.453 54 Q N 0.900 120.670 119.800 -0.049 0.000 2.119 54 Q HA -0.217 4.123 4.340 -0.000 0.000 0.201 54 Q C 2.067 178.092 176.000 0.042 0.000 0.972 54 Q CA 1.652 57.455 55.803 0.001 0.000 0.847 54 Q CB 0.104 28.833 28.738 -0.014 0.000 0.903 54 Q HN 0.214 nan 8.270 nan 0.000 0.433 55 Q N -0.039 119.783 119.800 0.036 0.000 2.172 55 Q HA -0.021 4.319 4.340 -0.000 0.000 0.200 55 Q C 1.433 177.419 176.000 -0.023 0.000 0.964 55 Q CA 1.575 57.379 55.803 0.002 0.000 0.855 55 Q CB -0.278 28.444 28.738 -0.027 0.000 0.918 55 Q HN 0.398 nan 8.270 nan 0.000 0.444 56 A N -0.066 122.812 122.820 0.097 0.000 2.235 56 A HA 0.463 4.783 4.320 -0.000 0.000 0.208 56 A C 0.912 178.651 177.584 0.258 0.000 1.172 56 A CA 0.445 52.574 52.037 0.154 0.000 0.786 56 A CB -0.758 18.503 19.000 0.435 0.000 0.804 56 A HN 0.429 nan 8.150 nan 0.000 0.479 57 A N -0.245 122.727 122.820 0.254 0.000 2.515 57 A HA 0.441 4.761 4.320 -0.000 0.000 0.263 57 A C 1.531 179.357 177.584 0.404 0.000 1.096 57 A CA 0.577 52.803 52.037 0.316 0.000 0.769 57 A CB -0.974 18.152 19.000 0.210 0.000 1.040 57 A HN 1.926 nan 8.150 nan 0.000 0.505 58 G N 1.220 110.319 108.800 0.498 0.000 2.136 58 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.242 58 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.242 58 G C -0.161 174.592 174.900 -0.246 0.000 0.989 58 G CA 0.615 45.816 45.100 0.169 0.000 0.682 58 G HN 0.797 nan 8.290 nan 0.000 0.522 59 Y N -0.168 120.016 120.300 -0.193 0.000 2.587 59 Y HA 0.793 5.343 4.550 -0.000 0.000 0.337 59 Y C 0.810 176.374 175.900 -0.560 0.000 1.065 59 Y CA -0.687 57.171 58.100 -0.404 0.000 1.126 59 Y CB 1.545 39.890 38.460 -0.191 0.000 1.279 59 Y HN 0.460 nan 8.280 nan 0.000 0.489 60 R N 0.340 120.619 120.500 -0.368 0.000 2.855 60 R HA 0.674 5.014 4.340 -0.000 0.000 0.266 60 R C -1.946 174.249 176.300 -0.175 0.000 1.034 60 R CA -1.076 54.877 56.100 -0.246 0.000 0.944 60 R CB 1.005 31.108 30.300 -0.328 0.000 1.219 60 R HN 0.575 nan 8.270 nan 0.000 0.474 61 L N 1.714 122.864 121.223 -0.122 0.000 2.455 61 L HA 0.096 4.436 4.340 -0.000 0.000 0.272 61 L C 0.406 177.199 176.870 -0.129 0.000 1.174 61 L CA -0.245 54.494 54.840 -0.169 0.000 0.869 61 L CB 0.326 42.337 42.059 -0.081 0.000 1.130 61 L HN 0.637 nan 8.230 nan 0.000 0.474 62 N N 5.854 124.477 118.700 -0.127 0.000 3.245 62 N HA 0.234 4.974 4.740 -0.000 0.000 0.296 62 N C -0.849 174.625 175.510 -0.059 0.000 1.254 62 N CA -0.142 52.857 53.050 -0.084 0.000 1.190 62 N CB -0.320 38.124 38.487 -0.073 0.000 1.460 62 N HN 0.495 nan 8.380 nan 0.000 0.538 63 I N -2.189 118.357 120.570 -0.039 0.000 2.934 63 I HA 0.687 4.857 4.170 -0.000 0.000 0.306 63 I C -2.459 173.674 176.117 0.027 0.000 1.110 63 I CA -2.595 58.699 61.300 -0.010 0.000 1.019 63 I CB 2.038 40.033 38.000 -0.007 0.000 1.227 63 I HN -0.074 nan 8.210 nan 0.000 0.434 64 P HA 0.027 nan 4.420 nan 0.000 0.264 64 P C -0.106 177.258 177.300 0.107 0.000 1.183 64 P CA 0.066 63.203 63.100 0.062 0.000 0.763 64 P CB 0.437 32.163 31.700 0.044 0.000 0.807 65 A N 2.895 125.806 122.820 0.151 0.000 2.584 65 A HA 0.345 4.665 4.320 -0.000 0.000 0.239 65 A C 1.599 179.263 177.584 0.133 0.000 1.043 65 A CA 0.864 53.029 52.037 0.214 0.000 0.756 65 A CB -1.356 17.750 19.000 0.175 0.000 0.963 65 A HN 0.955 nan 8.150 nan 0.000 0.511 66 G N 1.609 110.499 108.800 0.150 0.000 2.199 66 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.254 66 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.254 66 G C 0.633 175.591 174.900 0.096 0.000 0.982 66 G CA 1.199 46.361 45.100 0.103 0.000 0.632 66 G HN 2.133 nan 8.290 nan 0.000 0.529 67 T N -1.870 112.744 114.554 0.100 0.000 2.884 67 T HA 0.941 5.291 4.350 -0.000 0.000 0.277 67 T C 0.186 174.935 174.700 0.081 0.000 0.976 67 T CA 0.563 62.706 62.100 0.071 0.000 0.956 67 T CB 2.270 71.166 68.868 0.048 0.000 1.113 67 T HN 1.908 nan 8.240 nan 0.000 0.554 68 A N -0.211 122.641 122.820 0.052 0.000 2.593 68 A HA 0.730 5.050 4.320 -0.000 0.000 0.290 68 A C -1.303 176.283 177.584 0.004 0.000 1.126 68 A CA -0.840 51.229 52.037 0.055 0.000 0.695 68 A CB 1.568 20.606 19.000 0.064 0.000 1.290 68 A HN 0.881 nan 8.150 nan 0.000 0.414 69 V N 1.119 121.033 119.914 0.000 0.000 2.487 69 V HA 0.584 4.704 4.120 -0.000 0.000 0.298 69 V C 0.105 176.096 176.094 -0.171 0.000 1.028 69 V CA -0.539 61.681 62.300 -0.132 0.000 0.860 69 V CB 1.506 33.230 31.823 -0.164 0.000 0.991 69 V HN 0.934 nan 8.190 nan 0.000 0.427 70 R N 3.856 124.198 120.500 -0.263 0.000 2.474 70 R HA 0.651 4.991 4.340 -0.000 0.000 0.295 70 R C -1.794 174.286 176.300 -0.366 0.000 0.980 70 R CA -0.419 55.581 56.100 -0.167 0.000 0.934 70 R CB 1.136 31.392 30.300 -0.072 0.000 1.101 70 R HN 0.521 nan 8.270 nan 0.000 0.469 71 F N 2.887 122.847 119.950 0.016 0.000 2.496 71 F HA 0.306 4.833 4.527 -0.000 0.000 0.341 71 F C 0.152 175.961 175.800 0.014 0.000 1.134 71 F CA -0.872 57.140 58.000 0.019 0.000 0.968 71 F CB 1.608 40.626 39.000 0.030 0.000 1.205 71 F HN 0.349 nan 8.300 nan 0.000 0.436 72 E N 3.168 123.452 120.200 0.141 0.000 2.371 72 E HA 0.223 4.573 4.350 -0.000 0.000 0.257 72 E C -2.412 174.247 176.600 0.099 0.000 1.134 72 E CA -2.015 54.439 56.400 0.090 0.000 0.919 72 E CB 0.342 30.070 29.700 0.045 0.000 1.025 72 E HN 0.203 nan 8.360 nan 0.000 0.438 73 P HA 0.011 nan 4.420 nan 0.000 0.263 73 P C 0.567 177.884 177.300 0.029 0.000 1.195 73 P CA 1.173 64.300 63.100 0.045 0.000 0.762 73 P CB 0.304 32.020 31.700 0.026 0.000 0.799 74 G N 1.878 110.686 108.800 0.014 0.000 2.199 74 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.254 74 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.254 74 G C 0.290 175.202 174.900 0.020 0.000 0.982 74 G CA -0.218 44.868 45.100 -0.023 0.000 0.632 74 G HN 0.616 nan 8.290 nan 0.000 0.529 75 Q N 0.565 120.414 119.800 0.081 0.000 2.332 75 Q HA 0.512 4.852 4.340 -0.000 0.000 0.263 75 Q C 0.097 176.204 176.000 0.177 0.000 0.979 75 Q CA 0.105 55.979 55.803 0.119 0.000 0.885 75 Q CB 0.427 29.251 28.738 0.143 0.000 1.218 75 Q HN 0.405 nan 8.270 nan 0.000 0.405 76 K N 3.103 123.587 120.400 0.140 0.000 2.324 76 K HA 0.555 4.875 4.320 -0.000 0.000 0.253 76 K C -1.451 175.234 176.600 0.141 0.000 0.932 76 K CA -0.706 55.673 56.287 0.152 0.000 0.799 76 K CB 1.130 33.687 32.500 0.095 0.000 1.154 76 K HN 0.780 nan 8.250 nan 0.000 0.425 77 R N 0.997 121.603 120.500 0.176 0.000 2.709 77 R HA 0.236 4.576 4.340 -0.000 0.000 0.270 77 R C -1.718 174.644 176.300 0.104 0.000 1.038 77 R CA -1.090 55.076 56.100 0.110 0.000 0.872 77 R CB 1.053 31.388 30.300 0.058 0.000 1.259 77 R HN 0.529 nan 8.270 nan 0.000 0.473 78 E N 1.997 122.218 120.200 0.035 0.000 2.156 78 E HA 0.426 4.776 4.350 -0.000 0.000 0.279 78 E C -0.688 175.888 176.600 -0.041 0.000 0.965 78 E CA -0.955 55.445 56.400 0.000 0.000 0.789 78 E CB 1.744 31.434 29.700 -0.016 0.000 1.098 78 E HN 0.499 nan 8.360 nan 0.000 0.397 79 V N 1.014 120.876 119.914 -0.087 0.000 2.919 79 V HA 0.575 4.695 4.120 -0.000 0.000 0.316 79 V C -0.463 175.506 176.094 -0.208 0.000 1.077 79 V CA -0.953 61.251 62.300 -0.159 0.000 0.977 79 V CB 1.725 33.406 31.823 -0.237 0.000 1.039 79 V HN 0.798 nan 8.190 nan 0.000 0.441 80 E N 1.832 121.913 120.200 -0.198 0.000 2.166 80 E HA 0.606 4.956 4.350 -0.000 0.000 0.275 80 E C -1.690 174.774 176.600 -0.228 0.000 0.941 80 E CA -0.762 55.528 56.400 -0.183 0.000 0.784 80 E CB 1.676 31.305 29.700 -0.117 0.000 1.115 80 E HN 0.653 nan 8.360 nan 0.000 0.399 81 L N 3.741 124.825 121.223 -0.232 0.000 2.330 81 L HA 0.552 4.892 4.340 -0.000 0.000 0.271 81 L C -0.740 176.144 176.870 0.025 0.000 1.013 81 L CA -0.918 53.810 54.840 -0.187 0.000 0.816 81 L CB 1.730 43.608 42.059 -0.301 0.000 1.287 81 L HN 0.426 nan 8.230 nan 0.000 0.435 82 V N 1.615 121.584 119.914 0.092 0.000 2.709 82 V HA 0.842 4.962 4.120 -0.000 0.000 0.308 82 V C -0.187 175.871 176.094 -0.061 0.000 1.062 82 V CA -0.732 61.619 62.300 0.085 0.000 0.901 82 V CB 1.860 33.669 31.823 -0.023 0.000 1.003 82 V HN 0.942 nan 8.190 nan 0.000 0.425 83 A N 5.807 128.450 122.820 -0.295 0.000 2.498 83 A HA 0.537 4.856 4.320 -0.000 0.000 0.239 83 A C -0.242 177.173 177.584 -0.283 0.000 1.068 83 A CA 0.024 51.638 52.037 -0.704 0.000 0.766 83 A CB -0.114 18.462 19.000 -0.707 0.000 1.003 83 A HN 0.692 nan 8.150 nan 0.000 0.497 84 F N 0.514 120.311 119.950 -0.256 0.000 2.496 84 F HA 0.402 4.929 4.527 -0.000 0.000 0.344 84 F C 1.017 176.752 175.800 -0.110 0.000 1.155 84 F CA 0.698 58.621 58.000 -0.129 0.000 1.302 84 F CB 0.683 39.618 39.000 -0.108 0.000 1.159 84 F HN 0.785 nan 8.300 nan 0.000 0.595 85 A N 1.015 123.934 122.820 0.164 0.000 3.837 85 A HA 0.843 5.163 4.320 -0.000 0.000 0.167 85 A C 0.845 178.430 177.584 0.001 0.000 0.997 85 A CA -0.089 51.979 52.037 0.052 0.000 0.865 85 A CB -0.210 18.810 19.000 0.034 0.000 1.484 85 A HN 1.438 nan 8.150 nan 0.000 0.688 86 G N -0.758 108.013 108.800 -0.048 0.000 2.583 86 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.292 86 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.292 86 G C 0.521 175.341 174.900 -0.133 0.000 1.203 86 G CA 1.182 46.188 45.100 -0.156 0.000 0.987 86 G HN 1.140 nan 8.290 nan 0.000 0.554 87 H N 1.399 120.467 119.070 -0.004 0.000 2.551 87 H HA 0.312 4.868 4.556 -0.000 0.000 0.266 87 H C 1.354 176.678 175.328 -0.007 0.000 0.977 87 H CA 0.321 56.370 56.048 0.003 0.000 1.163 87 H CB 0.121 29.894 29.762 0.019 0.000 1.381 87 H HN 0.511 nan 8.280 nan 0.000 0.581 88 R N 0.042 120.582 120.500 0.067 0.000 3.267 88 R HA -0.147 4.193 4.340 -0.000 0.000 0.254 88 R C -0.973 175.325 176.300 -0.003 0.000 0.993 88 R CA 0.275 56.390 56.100 0.025 0.000 0.670 88 R CB -1.570 28.752 30.300 0.036 0.000 1.125 88 R HN 0.333 nan 8.270 nan 0.000 0.434 89 A N 0.383 123.197 122.820 -0.011 0.000 2.318 89 A HA 0.627 4.947 4.320 -0.000 0.000 0.317 89 A C -0.012 177.480 177.584 -0.153 0.000 1.159 89 A CA -0.533 51.472 52.037 -0.053 0.000 0.799 89 A CB 1.570 20.665 19.000 0.159 0.000 1.194 89 A HN 0.069 nan 8.150 nan 0.000 0.479 90 V N 2.886 122.599 119.914 -0.335 0.000 2.347 90 V HA 0.533 4.653 4.120 -0.000 0.000 0.280 90 V C -1.011 174.860 176.094 -0.371 0.000 1.021 90 V CA -0.107 62.027 62.300 -0.278 0.000 0.847 90 V CB 0.316 31.909 31.823 -0.383 0.000 0.990 90 V HN 0.711 nan 8.190 nan 0.000 0.444 91 F N 2.840 122.832 119.950 0.069 0.000 2.529 91 F HA 0.863 5.390 4.527 -0.000 0.000 0.320 91 F C 0.781 176.558 175.800 -0.039 0.000 1.118 91 F CA 0.508 58.524 58.000 0.026 0.000 0.915 91 F CB 2.218 41.199 39.000 -0.031 0.000 1.161 91 F HN 0.853 nan 8.300 nan 0.000 0.445 92 G N 1.976 110.857 108.800 0.135 0.000 2.445 92 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.212 92 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.212 92 G C -0.091 174.813 174.900 0.007 0.000 1.217 92 G CA -0.226 44.813 45.100 -0.101 0.000 1.002 92 G HN 0.849 nan 8.290 nan 0.000 0.574 93 F N -1.218 118.743 119.950 0.018 0.000 2.271 93 F HA -0.289 4.238 4.527 -0.000 0.000 0.306 93 F C 2.193 178.049 175.800 0.093 0.000 1.484 93 F CA 2.153 60.158 58.000 0.009 0.000 1.166 93 F CB -0.974 37.949 39.000 -0.127 0.000 3.762 93 F HN 0.553 nan 8.300 nan 0.000 0.149 94 R N 1.551 122.251 120.500 0.333 0.000 2.388 94 R HA 0.377 4.717 4.340 -0.000 0.000 0.247 94 R C 1.066 177.455 176.300 0.148 0.000 0.931 94 R CA 0.576 56.797 56.100 0.203 0.000 1.082 94 R CB 0.153 30.559 30.300 0.177 0.000 1.135 94 R HN 0.896 nan 8.270 nan 0.000 0.525 95 G N 1.706 110.604 108.800 0.164 0.000 2.249 95 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.273 95 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.273 95 G C 0.482 175.435 174.900 0.089 0.000 1.036 95 G CA 0.546 45.715 45.100 0.115 0.000 0.824 95 G HN 0.470 nan 8.290 nan 0.000 0.504 96 E N -1.397 118.866 120.200 0.105 0.000 2.230 96 E HA 0.142 4.492 4.350 -0.000 0.000 0.192 96 E C 2.461 179.087 176.600 0.044 0.000 0.987 96 E CA 1.033 57.476 56.400 0.072 0.000 0.841 96 E CB 0.268 30.016 29.700 0.080 0.000 0.783 96 E HN 0.637 nan 8.360 nan 0.000 0.481 97 V N -0.583 119.349 119.914 0.030 0.000 2.721 97 V HA 0.003 4.123 4.120 -0.000 0.000 0.236 97 V C 0.341 176.351 176.094 -0.140 0.000 1.116 97 V CA 0.295 62.565 62.300 -0.050 0.000 1.148 97 V CB 0.306 32.084 31.823 -0.076 0.000 0.886 97 V HN 0.207 nan 8.190 nan 0.000 0.490 98 M N 0.939 120.406 119.600 -0.221 0.000 2.249 98 M HA -0.103 4.377 4.480 -0.000 0.000 0.198 98 M C 0.295 176.201 176.300 -0.657 0.000 0.394 98 M CA 1.291 56.371 55.300 -0.366 0.000 0.427 98 M CB -2.880 29.701 32.600 -0.031 0.000 1.307 98 M HN 0.944 nan 8.290 nan 0.000 0.924 99 G N -0.644 107.598 108.800 -0.931 0.000 2.321 99 G HA2 0.540 4.499 3.960 -0.000 0.000 0.296 99 G HA3 0.540 4.499 3.960 -0.000 0.000 0.296 99 G C -3.331 171.317 174.900 -0.420 0.000 1.287 99 G CA -0.815 43.903 45.100 -0.637 0.000 0.846 99 G HN 0.098 nan 8.290 nan 0.000 0.508 100 P HA 0.530 nan 4.420 nan 0.000 0.271 100 P C -0.250 177.000 177.300 -0.084 0.000 1.216 100 P CA 0.458 63.500 63.100 -0.096 0.000 0.776 100 P CB 1.888 33.568 31.700 -0.033 0.000 0.881 101 L N 0.000 121.189 121.223 -0.057 0.000 2.949 101 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 101 L CA 0.000 54.825 54.840 -0.026 0.000 0.813 101 L CB 0.000 42.048 42.059 -0.017 0.000 0.961 101 L HN 0.000 nan 8.230 nan 0.000 0.502