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 1i8p_1_D DATA FIRST_RESID 2 DATA SEQUENCE DAKAGEAVFK QCMTCHRADK NMVGPALAGV VGRKAGTAAG FTYSPLNHNS DATA SEQUENCE GEAGLVWTAD NIVPYLADPN AFLKKFLTEK GKADQAVGVT KMTFKLANEQ DATA SEQUENCE QRKDVVAYLA TLK 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.326 176.300 0.043 0.000 2.045 2 D CA 0.000 54.016 54.000 0.027 0.000 0.868 2 D CB 0.000 40.813 40.800 0.022 0.000 0.688 3 A N 3.872 126.721 122.820 0.049 0.000 1.978 3 A HA -0.157 4.163 4.320 0.000 0.000 0.220 3 A C 1.912 179.574 177.584 0.131 0.000 1.170 3 A CA 2.029 54.122 52.037 0.093 0.000 0.636 3 A CB -0.239 18.786 19.000 0.042 0.000 0.810 3 A HN 0.477 nan 8.150 nan 0.000 0.448 4 K N 0.050 120.495 120.400 0.074 0.000 2.057 4 K HA 0.075 4.396 4.320 0.000 0.000 0.206 4 K C 1.918 178.538 176.600 0.033 0.000 1.050 4 K CA 1.520 57.843 56.287 0.060 0.000 0.935 4 K CB -0.446 32.076 32.500 0.036 0.000 0.715 4 K HN 0.281 nan 8.250 nan 0.000 0.439 5 A N 0.236 123.072 122.820 0.027 0.000 2.014 5 A HA 0.055 4.375 4.320 0.000 0.000 0.218 5 A C 2.321 179.908 177.584 0.005 0.000 1.163 5 A CA 1.399 53.444 52.037 0.013 0.000 0.652 5 A CB -1.112 17.898 19.000 0.015 0.000 0.808 5 A HN 0.505 nan 8.150 nan 0.000 0.449 6 G N -0.371 108.443 108.800 0.023 0.000 2.470 6 G HA2 -0.188 3.772 3.960 0.000 0.000 0.220 6 G HA3 -0.188 3.772 3.960 0.000 0.000 0.220 6 G C 1.304 176.111 174.900 -0.154 0.000 1.121 6 G CA 0.894 45.997 45.100 0.005 0.000 0.766 6 G HN 0.667 nan 8.290 nan 0.000 0.553 7 E N 0.408 120.481 120.200 -0.212 0.000 2.085 7 E HA -0.127 4.223 4.350 0.000 0.000 0.194 7 E C 2.888 179.377 176.600 -0.186 0.000 0.994 7 E CA 0.899 57.070 56.400 -0.382 0.000 0.801 7 E CB -0.146 29.460 29.700 -0.157 0.000 0.743 7 E HN 0.447 nan 8.360 nan 0.000 0.453 8 A N 0.683 123.448 122.820 -0.092 0.000 1.898 8 A HA -0.116 4.204 4.320 0.000 0.000 0.216 8 A C 2.462 180.021 177.584 -0.042 0.000 1.181 8 A CA 1.021 53.028 52.037 -0.051 0.000 0.620 8 A CB -0.468 18.516 19.000 -0.026 0.000 0.819 8 A HN 0.117 nan 8.150 nan 0.000 0.442 9 V N -1.317 118.580 119.914 -0.028 0.000 2.427 9 V HA -0.210 3.910 4.120 0.000 0.000 0.248 9 V C 2.250 178.336 176.094 -0.013 0.000 1.051 9 V CA 1.874 64.175 62.300 0.002 0.000 1.048 9 V CB -0.986 30.858 31.823 0.036 0.000 0.666 9 V HN 0.593 nan 8.190 nan 0.000 0.456 10 F N 1.325 121.139 119.950 -0.226 0.000 2.250 10 F HA -0.161 4.366 4.527 0.000 0.000 0.301 10 F C 2.267 177.946 175.800 -0.202 0.000 1.077 10 F CA 1.465 59.305 58.000 -0.268 0.000 1.348 10 F CB -0.284 38.385 39.000 -0.553 0.000 1.040 10 F HN 0.075 nan 8.300 nan 0.000 0.509 11 K N -0.213 120.096 120.400 -0.153 0.000 2.113 11 K HA -0.266 4.054 4.320 0.000 0.000 0.208 11 K C 2.018 178.457 176.600 -0.269 0.000 1.047 11 K CA 2.009 58.185 56.287 -0.185 0.000 0.928 11 K CB -0.373 32.068 32.500 -0.099 0.000 0.716 11 K HN 0.459 nan 8.250 nan 0.000 0.446 12 Q N 0.078 119.723 119.800 -0.259 0.000 2.079 12 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 12 Q C 2.393 178.081 176.000 -0.520 0.000 0.974 12 Q CA 1.537 57.139 55.803 -0.333 0.000 0.840 12 Q CB -0.223 28.351 28.738 -0.274 0.000 0.898 12 Q HN 0.418 nan 8.270 nan 0.000 0.430 13 C N 0.463 119.412 119.300 -0.586 0.000 2.419 13 C HA -0.075 4.385 4.460 0.000 0.000 0.281 13 C C 2.382 177.034 174.990 -0.563 0.000 1.336 13 C CA 0.446 59.103 59.018 -0.603 0.000 1.770 13 C CB -0.824 26.496 27.740 -0.700 0.000 1.929 13 C HN 0.520 nan 8.230 nan 0.000 0.509 14 M N 0.950 120.157 119.600 -0.654 0.000 2.549 14 M HA -0.103 4.377 4.480 0.000 0.000 0.260 14 M C 1.975 178.118 176.300 -0.261 0.000 1.076 14 M CA 1.060 56.109 55.300 -0.419 0.000 1.090 14 M CB -0.704 31.697 32.600 -0.332 0.000 1.418 14 M HN 0.461 nan 8.290 nan 0.000 0.486 15 T N -0.500 113.888 114.554 -0.277 0.000 2.803 15 T HA -0.149 4.201 4.350 0.000 0.000 0.269 15 T C 1.589 176.169 174.700 -0.200 0.000 1.052 15 T CA 1.174 63.147 62.100 -0.211 0.000 1.136 15 T CB -0.147 68.588 68.868 -0.221 0.000 0.864 15 T HN 0.524 nan 8.240 nan 0.000 0.467 16 C N -0.740 118.407 119.300 -0.254 0.000 3.730 16 C HA 0.319 4.779 4.460 0.000 0.000 0.397 16 C C 0.563 175.340 174.990 -0.354 0.000 1.468 16 C CA -0.706 58.132 59.018 -0.299 0.000 1.931 16 C CB -0.082 27.424 27.740 -0.389 0.000 2.773 16 C HN 0.501 nan 8.230 nan 0.000 0.692 17 H N 0.747 119.697 119.070 -0.199 0.000 2.622 17 H HA 0.594 5.150 4.556 0.000 0.000 0.363 17 H C -0.506 174.763 175.328 -0.098 0.000 1.151 17 H CA -0.076 55.880 56.048 -0.153 0.000 1.184 17 H CB 1.465 31.129 29.762 -0.163 0.000 1.643 17 H HN 0.230 nan 8.280 nan 0.000 0.531 18 R N -0.123 120.455 120.500 0.130 0.000 2.892 18 R HA 0.511 4.851 4.340 0.000 0.000 0.265 18 R C 0.677 177.083 176.300 0.177 0.000 1.025 18 R CA -0.466 55.717 56.100 0.139 0.000 0.982 18 R CB 1.882 32.230 30.300 0.079 0.000 1.185 18 R HN 0.670 nan 8.270 nan 0.000 0.484 19 A N 0.637 123.562 122.820 0.176 0.000 1.855 19 A HA -0.130 4.190 4.320 0.000 0.000 0.215 19 A C 0.904 178.527 177.584 0.065 0.000 1.191 19 A CA 1.570 53.672 52.037 0.109 0.000 0.613 19 A CB -0.149 18.890 19.000 0.065 0.000 0.829 19 A HN 0.690 nan 8.150 nan 0.000 0.442 20 D N -0.462 119.973 120.400 0.059 0.000 2.379 20 D HA 0.108 4.748 4.640 0.000 0.000 0.208 20 D C 0.049 176.376 176.300 0.046 0.000 1.065 20 D CA 0.429 54.455 54.000 0.043 0.000 0.848 20 D CB 0.335 41.155 40.800 0.032 0.000 0.949 20 D HN 0.596 nan 8.370 nan 0.000 0.509 21 K N 0.397 120.828 120.400 0.052 0.000 2.512 21 K HA 0.374 4.694 4.320 0.000 0.000 0.263 21 K C -0.466 176.166 176.600 0.054 0.000 0.966 21 K CA -0.849 55.468 56.287 0.051 0.000 0.851 21 K CB 1.483 34.008 32.500 0.042 0.000 1.395 21 K HN -0.337 nan 8.250 nan 0.000 0.440 22 N N 0.983 119.723 118.700 0.067 0.000 2.444 22 N HA 0.264 5.004 4.740 0.000 0.000 0.255 22 N C 0.023 175.571 175.510 0.063 0.000 1.255 22 N CA 0.009 53.111 53.050 0.087 0.000 0.933 22 N CB 0.825 39.423 38.487 0.186 0.000 1.143 22 N HN 0.628 nan 8.380 nan 0.000 0.453 23 M N -0.167 119.464 119.600 0.052 0.000 2.133 23 M HA 0.127 4.607 4.480 0.000 0.000 0.539 23 M C 0.552 176.877 176.300 0.043 0.000 2.182 23 M CA -0.253 55.058 55.300 0.019 0.000 0.670 23 M CB -0.080 32.502 32.600 -0.031 0.000 4.076 23 M HN 0.122 nan 8.290 nan 0.000 0.650 24 V N 1.091 120.984 119.914 -0.034 0.000 2.343 24 V HA -0.028 4.092 4.120 0.000 0.000 0.247 24 V C 1.247 177.347 176.094 0.010 0.000 1.051 24 V CA 1.980 64.269 62.300 -0.019 0.000 1.036 24 V CB -0.786 30.982 31.823 -0.092 0.000 0.654 24 V HN 0.742 nan 8.190 nan 0.000 0.451 25 G N -0.554 108.076 108.800 -0.284 0.000 2.537 25 G HA2 0.581 4.541 3.960 0.000 0.000 0.323 25 G HA3 0.581 4.541 3.960 0.000 0.000 0.323 25 G C -2.916 171.565 174.900 -0.698 0.000 1.207 25 G CA -1.327 43.405 45.100 -0.613 0.000 0.976 25 G HN 0.135 nan 8.290 nan 0.000 0.487 26 P HA 0.266 nan 4.420 nan 0.000 0.269 26 P C 0.176 177.419 177.300 -0.096 0.000 1.215 26 P CA -0.008 62.682 63.100 -0.684 0.000 0.780 26 P CB 0.789 32.136 31.700 -0.587 0.000 0.898 27 A N 2.717 125.525 122.820 -0.021 0.000 2.561 27 A HA 0.059 4.379 4.320 0.000 0.000 0.234 27 A C 1.200 178.806 177.584 0.038 0.000 1.055 27 A CA 0.240 52.306 52.037 0.048 0.000 0.756 27 A CB -0.745 18.287 19.000 0.053 0.000 0.986 27 A HN 0.626 nan 8.150 nan 0.000 0.505 28 L N 1.469 122.715 121.223 0.039 0.000 2.664 28 L HA 0.201 4.541 4.340 0.000 0.000 0.233 28 L C 1.437 178.293 176.870 -0.024 0.000 1.113 28 L CA 0.204 55.031 54.840 -0.022 0.000 0.896 28 L CB -0.165 41.859 42.059 -0.058 0.000 1.163 28 L HN 0.796 nan 8.230 nan 0.000 0.497 29 A N 0.319 123.136 122.820 -0.006 0.000 2.520 29 A HA 0.415 4.735 4.320 0.000 0.000 0.245 29 A C 1.400 178.971 177.584 -0.022 0.000 1.072 29 A CA 0.795 52.813 52.037 -0.033 0.000 0.761 29 A CB -0.188 18.799 19.000 -0.021 0.000 1.004 29 A HN 0.565 nan 8.150 nan 0.000 0.499 30 G N 1.077 109.853 108.800 -0.039 0.000 2.159 30 G HA2 -0.226 3.734 3.960 0.000 0.000 0.256 30 G HA3 -0.226 3.734 3.960 0.000 0.000 0.256 30 G C 0.968 175.869 174.900 0.001 0.000 0.977 30 G CA 0.756 45.846 45.100 -0.016 0.000 0.652 30 G HN 1.705 nan 8.290 nan 0.000 0.531 31 V N 0.225 120.131 119.914 -0.014 0.000 2.548 31 V HA 0.107 4.227 4.120 0.000 0.000 0.249 31 V C 1.705 177.828 176.094 0.048 0.000 1.055 31 V CA 1.734 64.040 62.300 0.010 0.000 1.065 31 V CB 0.066 31.837 31.823 -0.086 0.000 0.681 31 V HN 0.426 nan 8.190 nan 0.000 0.462 32 V N 2.160 122.079 119.914 0.009 0.000 2.397 32 V HA 0.567 4.687 4.120 0.000 0.000 0.262 32 V C 1.242 177.356 176.094 0.033 0.000 1.047 32 V CA 0.928 63.246 62.300 0.030 0.000 1.003 32 V CB -0.343 31.473 31.823 -0.011 0.000 1.037 32 V HN 0.700 nan 8.190 nan 0.000 0.480 33 G N 4.434 113.267 108.800 0.055 0.000 2.154 33 G HA2 -0.191 3.769 3.960 0.000 0.000 0.186 33 G HA3 -0.191 3.769 3.960 0.000 0.000 0.186 33 G C 0.148 175.062 174.900 0.022 0.000 1.000 33 G CA -0.022 45.093 45.100 0.025 0.000 0.664 33 G HN 0.664 nan 8.290 nan 0.000 0.513 34 R N 0.706 121.242 120.500 0.061 0.000 2.460 34 R HA 0.571 4.911 4.340 0.000 0.000 0.303 34 R C 0.603 176.896 176.300 -0.012 0.000 0.968 34 R CA -0.749 55.380 56.100 0.049 0.000 0.889 34 R CB 0.682 31.044 30.300 0.103 0.000 1.123 34 R HN 0.170 nan 8.270 nan 0.000 0.455 35 K N 2.774 123.133 120.400 -0.067 0.000 2.489 35 K HA 0.083 4.404 4.320 0.000 0.000 0.278 35 K C -0.562 175.914 176.600 -0.206 0.000 1.000 35 K CA 0.032 56.216 56.287 -0.172 0.000 1.012 35 K CB 0.672 33.094 32.500 -0.130 0.000 0.903 35 K HN 0.680 nan 8.250 nan 0.000 0.485 36 A N 3.149 125.715 122.820 -0.423 0.000 2.520 36 A HA 0.344 4.664 4.320 0.000 0.000 0.235 36 A C 1.021 178.410 177.584 -0.325 0.000 1.065 36 A CA 0.524 52.351 52.037 -0.350 0.000 0.764 36 A CB -0.408 18.258 19.000 -0.557 0.000 1.002 36 A HN 1.217 nan 8.150 nan 0.000 0.502 37 G N 1.182 109.663 108.800 -0.532 0.000 2.246 37 G HA2 -0.119 3.841 3.960 0.000 0.000 0.273 37 G HA3 -0.119 3.841 3.960 0.000 0.000 0.273 37 G C 0.456 174.949 174.900 -0.679 0.000 1.055 37 G CA 1.239 45.520 45.100 -1.364 0.000 0.851 37 G HN 2.261 nan 8.290 nan 0.000 0.500 38 T N -3.971 110.460 114.554 -0.205 0.000 3.275 38 T HA 0.687 5.038 4.350 0.000 0.000 0.298 38 T C 0.919 175.761 174.700 0.237 0.000 0.988 38 T CA 1.053 63.196 62.100 0.072 0.000 0.936 38 T CB 0.696 69.575 68.868 0.017 0.000 1.159 38 T HN 1.711 nan 8.240 nan 0.000 0.519 39 A N 1.584 124.656 122.820 0.421 0.000 2.520 39 A HA 0.718 5.038 4.320 0.000 0.000 0.245 39 A C 0.980 178.744 177.584 0.301 0.000 1.072 39 A CA -0.127 52.097 52.037 0.311 0.000 0.761 39 A CB -0.431 18.733 19.000 0.274 0.000 1.004 39 A HN 1.015 nan 8.150 nan 0.000 0.499 40 A N 1.982 124.917 122.820 0.192 0.000 2.546 40 A HA 0.472 4.792 4.320 0.000 0.000 0.243 40 A C 1.682 179.365 177.584 0.166 0.000 1.063 40 A CA 0.790 52.923 52.037 0.161 0.000 0.757 40 A CB -0.742 18.323 19.000 0.107 0.000 0.991 40 A HN 2.759 nan 8.150 nan 0.000 0.503 41 G N 0.921 109.812 108.800 0.152 0.000 2.179 41 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 41 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 41 G C 0.069 175.035 174.900 0.111 0.000 0.977 41 G CA 0.555 45.722 45.100 0.111 0.000 0.641 41 G HN 1.331 nan 8.290 nan 0.000 0.533 42 F N 2.310 122.276 119.950 0.028 0.000 2.399 42 F HA 0.648 5.175 4.527 0.000 0.000 0.334 42 F C 0.536 176.274 175.800 -0.103 0.000 1.097 42 F CA -0.218 57.713 58.000 -0.114 0.000 1.076 42 F CB 1.663 40.477 39.000 -0.310 0.000 1.162 42 F HN -0.053 nan 8.300 nan 0.000 0.495 43 T N 6.264 120.255 114.554 -0.939 0.000 2.762 43 T HA 0.270 4.620 4.350 0.000 0.000 0.303 43 T C -0.757 173.640 174.700 -0.505 0.000 0.977 43 T CA 0.075 61.871 62.100 -0.507 0.000 0.961 43 T CB -0.370 68.250 68.868 -0.412 0.000 0.944 43 T HN 0.357 nan 8.240 nan 0.000 0.481 44 Y N 1.542 121.870 120.300 0.045 0.000 2.374 44 Y HA 0.398 4.948 4.550 0.000 0.000 0.322 44 Y C 1.463 177.451 175.900 0.146 0.000 1.275 44 Y CA -0.913 57.331 58.100 0.240 0.000 1.307 44 Y CB 0.730 39.401 38.460 0.352 0.000 1.282 44 Y HN 0.617 nan 8.280 nan 0.000 0.509 45 S N 0.943 116.866 115.700 0.373 0.000 2.576 45 S HA 0.056 4.526 4.470 0.000 0.000 0.272 45 S C -2.059 172.690 174.600 0.249 0.000 1.352 45 S CA -0.977 57.373 58.200 0.249 0.000 1.021 45 S CB 0.841 64.184 63.200 0.238 0.000 0.887 45 S HN 0.444 nan 8.310 nan 0.000 0.542 46 P HA -0.095 nan 4.420 nan 0.000 0.215 46 P C 1.657 179.083 177.300 0.210 0.000 1.153 46 P CA 0.445 63.647 63.100 0.168 0.000 0.853 46 P CB -0.064 31.702 31.700 0.110 0.000 0.788 47 L N 0.190 121.529 121.223 0.194 0.000 2.012 47 L HA -0.168 4.172 4.340 0.000 0.000 0.210 47 L C 2.060 179.060 176.870 0.216 0.000 1.073 47 L CA 1.993 56.950 54.840 0.195 0.000 0.748 47 L CB -1.443 40.735 42.059 0.199 0.000 0.891 47 L HN -0.027 nan 8.230 nan 0.000 0.431 48 N N -1.139 117.719 118.700 0.264 0.000 2.207 48 N HA -0.264 4.476 4.740 0.000 0.000 0.182 48 N C 2.106 177.690 175.510 0.124 0.000 1.020 48 N CA 1.728 54.924 53.050 0.244 0.000 0.858 48 N CB -0.218 38.498 38.487 0.381 0.000 0.991 48 N HN 0.689 nan 8.380 nan 0.000 0.427 49 H N 0.365 119.482 119.070 0.079 0.000 2.387 49 H HA 0.071 4.627 4.556 0.000 0.000 0.299 49 H C 1.468 176.802 175.328 0.011 0.000 1.090 49 H CA 1.954 58.004 56.048 0.003 0.000 1.332 49 H CB -0.007 29.797 29.762 0.070 0.000 1.386 49 H HN 0.215 nan 8.280 nan 0.000 0.516 50 N N -0.171 118.603 118.700 0.125 0.000 2.270 50 N HA -0.093 4.647 4.740 0.000 0.000 0.181 50 N C 1.952 177.469 175.510 0.011 0.000 1.016 50 N CA 1.143 54.224 53.050 0.051 0.000 0.870 50 N CB -0.195 38.367 38.487 0.124 0.000 0.979 50 N HN 0.307 nan 8.380 nan 0.000 0.431 51 S N 0.217 115.943 115.700 0.043 0.000 2.356 51 S HA -0.082 4.388 4.470 0.000 0.000 0.223 51 S C 2.063 176.605 174.600 -0.097 0.000 1.032 51 S CA 1.354 59.588 58.200 0.056 0.000 1.005 51 S CB -0.713 62.475 63.200 -0.020 0.000 0.867 51 S HN 0.534 nan 8.310 nan 0.000 0.449 52 G N 1.729 110.390 108.800 -0.232 0.000 2.418 52 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 52 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 52 G C 1.287 176.064 174.900 -0.206 0.000 1.158 52 G CA 0.576 45.504 45.100 -0.287 0.000 0.771 52 G HN 0.365 nan 8.290 nan 0.000 0.545 53 E N 0.861 120.917 120.200 -0.240 0.000 2.204 53 E HA -0.024 4.326 4.350 0.000 0.000 0.194 53 E C 2.644 179.200 176.600 -0.074 0.000 0.989 53 E CA 0.860 57.147 56.400 -0.188 0.000 0.824 53 E CB -0.305 29.255 29.700 -0.233 0.000 0.756 53 E HN 0.398 nan 8.360 nan 0.000 0.477 54 A N -0.211 122.606 122.820 -0.006 0.000 2.238 54 A HA 0.292 4.612 4.320 0.000 0.000 0.208 54 A C 1.628 179.282 177.584 0.117 0.000 1.177 54 A CA 1.125 53.194 52.037 0.054 0.000 0.804 54 A CB -0.062 18.993 19.000 0.092 0.000 0.823 54 A HN 0.291 nan 8.150 nan 0.000 0.482 55 G N -1.791 107.052 108.800 0.073 0.000 2.229 55 G HA2 -0.121 3.839 3.960 0.000 0.000 0.189 55 G HA3 -0.121 3.839 3.960 0.000 0.000 0.189 55 G C 0.065 174.951 174.900 -0.023 0.000 1.000 55 G CA -0.065 45.071 45.100 0.059 0.000 0.663 55 G HN 0.819 nan 8.290 nan 0.000 0.493 56 L N 2.387 123.490 121.223 -0.201 0.000 2.534 56 L HA 0.595 4.935 4.340 0.000 0.000 0.271 56 L C 0.168 176.676 176.870 -0.604 0.000 1.178 56 L CA -0.038 54.390 54.840 -0.687 0.000 0.907 56 L CB 1.065 42.334 42.059 -1.316 0.000 1.164 56 L HN 0.094 nan 8.230 nan 0.000 0.482 57 V N 5.864 125.481 119.914 -0.496 0.000 2.495 57 V HA 0.301 4.421 4.120 0.000 0.000 0.298 57 V C -0.522 175.334 176.094 -0.396 0.000 1.031 57 V CA -0.681 61.387 62.300 -0.387 0.000 0.871 57 V CB 1.376 33.096 31.823 -0.172 0.000 0.988 57 V HN 0.765 nan 8.190 nan 0.000 0.432 58 W N 3.531 124.745 121.300 -0.144 0.000 2.253 58 W HA 0.490 5.150 4.660 0.000 0.000 0.322 58 W C 0.888 177.346 176.519 -0.102 0.000 1.342 58 W CA 0.010 57.261 57.345 -0.157 0.000 1.218 58 W CB 1.087 30.435 29.460 -0.187 0.000 1.205 58 W HN 0.709 nan 8.180 nan 0.000 0.551 59 T N -0.889 113.774 114.554 0.182 0.000 2.831 59 T HA 0.621 4.971 4.350 0.000 0.000 0.287 59 T C 0.752 175.502 174.700 0.083 0.000 1.070 59 T CA -0.302 61.857 62.100 0.098 0.000 1.010 59 T CB 1.399 70.306 68.868 0.065 0.000 1.264 59 T HN 0.408 nan 8.240 nan 0.000 0.532 60 A N 0.167 123.016 122.820 0.049 0.000 2.015 60 A HA 0.023 4.343 4.320 0.000 0.000 0.219 60 A C 1.804 179.417 177.584 0.047 0.000 1.163 60 A CA 1.523 53.580 52.037 0.034 0.000 0.646 60 A CB -0.933 18.078 19.000 0.019 0.000 0.806 60 A HN 0.859 nan 8.150 nan 0.000 0.448 61 D N 0.294 120.731 120.400 0.062 0.000 2.137 61 D HA -0.120 4.521 4.640 0.000 0.000 0.202 61 D C 1.443 177.806 176.300 0.105 0.000 0.970 61 D CA 1.534 55.580 54.000 0.076 0.000 0.837 61 D CB -0.403 40.444 40.800 0.079 0.000 0.981 61 D HN 0.688 nan 8.370 nan 0.000 0.475 62 N N 0.836 119.616 118.700 0.133 0.000 2.424 62 N HA -0.018 4.722 4.740 0.000 0.000 0.178 62 N C 1.742 177.276 175.510 0.039 0.000 1.060 62 N CA 0.219 53.377 53.050 0.181 0.000 0.901 62 N CB -0.648 38.025 38.487 0.309 0.000 0.979 62 N HN 0.196 nan 8.380 nan 0.000 0.451 63 I N 0.143 120.746 120.570 0.055 0.000 2.394 63 I HA -0.165 4.005 4.170 0.000 0.000 0.251 63 I C 1.837 177.939 176.117 -0.025 0.000 1.136 63 I CA 0.418 61.684 61.300 -0.057 0.000 1.425 63 I CB -0.154 37.782 38.000 -0.107 0.000 1.079 63 I HN -0.054 nan 8.210 nan 0.000 0.425 64 V N 2.208 122.127 119.914 0.007 0.000 2.220 64 V HA -0.219 3.901 4.120 0.000 0.000 0.250 64 V C -0.088 176.013 176.094 0.013 0.000 1.056 64 V CA 2.479 64.790 62.300 0.017 0.000 1.016 64 V CB -2.196 29.649 31.823 0.037 0.000 0.639 64 V HN 0.358 nan 8.190 nan 0.000 0.446 65 P HA -0.208 nan 4.420 nan 0.000 0.217 65 P C 1.625 178.945 177.300 0.033 0.000 1.150 65 P CA 1.693 64.853 63.100 0.100 0.000 0.832 65 P CB -0.223 31.637 31.700 0.266 0.000 0.787 66 Y N 1.432 121.502 120.300 -0.382 0.000 2.151 66 Y HA -0.195 4.356 4.550 0.000 0.000 0.284 66 Y C 2.270 178.063 175.900 -0.178 0.000 1.166 66 Y CA 1.512 59.307 58.100 -0.508 0.000 1.163 66 Y CB -1.283 36.686 38.460 -0.819 0.000 0.974 66 Y HN -0.234 nan 8.280 nan 0.000 0.511 67 L N -0.300 120.778 121.223 -0.243 0.000 2.201 67 L HA -0.160 4.180 4.340 0.000 0.000 0.212 67 L C 2.741 179.463 176.870 -0.247 0.000 1.105 67 L CA 0.869 55.548 54.840 -0.269 0.000 0.775 67 L CB -0.881 41.136 42.059 -0.070 0.000 0.913 67 L HN 0.362 nan 8.230 nan 0.000 0.440 68 A N -1.016 121.710 122.820 -0.158 0.000 1.933 68 A HA -0.181 4.139 4.320 0.000 0.000 0.218 68 A C 0.839 178.341 177.584 -0.136 0.000 1.175 68 A CA 1.623 53.588 52.037 -0.119 0.000 0.628 68 A CB -0.057 18.919 19.000 -0.039 0.000 0.814 68 A HN 0.400 nan 8.150 nan 0.000 0.444 69 D N -3.161 117.158 120.400 -0.136 0.000 2.474 69 D HA 0.249 4.889 4.640 0.000 0.000 0.234 69 D C -2.534 173.715 176.300 -0.084 0.000 1.323 69 D CA -1.180 52.763 54.000 -0.095 0.000 0.915 69 D CB 0.918 41.713 40.800 -0.007 0.000 1.487 69 D HN -0.121 nan 8.370 nan 0.000 0.524 70 P HA -0.124 nan 4.420 nan 0.000 0.215 70 P C 1.310 178.716 177.300 0.176 0.000 1.157 70 P CA 0.994 63.940 63.100 -0.257 0.000 0.874 70 P CB 0.407 31.916 31.700 -0.318 0.000 0.790 71 N N -0.557 118.220 118.700 0.128 0.000 2.043 71 N HA -0.150 4.590 4.740 0.000 0.000 0.193 71 N C 1.781 177.398 175.510 0.178 0.000 1.037 71 N CA 1.793 54.941 53.050 0.163 0.000 0.851 71 N CB -1.114 37.435 38.487 0.104 0.000 1.027 71 N HN 0.042 nan 8.380 nan 0.000 0.422 72 A N 0.818 123.725 122.820 0.143 0.000 1.908 72 A HA -0.158 4.163 4.320 0.000 0.000 0.218 72 A C 2.163 179.860 177.584 0.188 0.000 1.181 72 A CA 1.134 53.252 52.037 0.135 0.000 0.627 72 A CB -1.042 18.019 19.000 0.102 0.000 0.818 72 A HN 0.317 nan 8.150 nan 0.000 0.445 73 F N 0.458 120.495 119.950 0.145 0.000 2.069 73 F HA -0.187 4.340 4.527 0.000 0.000 0.298 73 F C 1.970 177.926 175.800 0.259 0.000 1.113 73 F CA 2.059 60.193 58.000 0.223 0.000 1.214 73 F CB -0.262 38.934 39.000 0.328 0.000 0.978 73 F HN 0.149 nan 8.300 nan 0.000 0.474 74 L N -0.053 121.430 121.223 0.434 0.000 2.056 74 L HA -0.192 4.148 4.340 0.000 0.000 0.207 74 L C 2.431 179.404 176.870 0.172 0.000 1.078 74 L CA 1.420 56.451 54.840 0.318 0.000 0.749 74 L CB -0.620 41.681 42.059 0.403 0.000 0.901 74 L HN 0.091 nan 8.230 nan 0.000 0.433 75 K N 0.203 120.689 120.400 0.144 0.000 2.057 75 K HA -0.242 4.078 4.320 0.000 0.000 0.207 75 K C 2.137 178.754 176.600 0.028 0.000 1.049 75 K CA 1.472 57.809 56.287 0.085 0.000 0.931 75 K CB -0.105 32.441 32.500 0.078 0.000 0.714 75 K HN 0.166 nan 8.250 nan 0.000 0.440 76 K N 0.597 120.995 120.400 -0.004 0.000 2.057 76 K HA -0.157 4.163 4.320 0.000 0.000 0.206 76 K C 2.019 178.561 176.600 -0.097 0.000 1.050 76 K CA 1.072 57.327 56.287 -0.053 0.000 0.935 76 K CB -0.193 32.271 32.500 -0.060 0.000 0.715 76 K HN 0.022 nan 8.250 nan 0.000 0.439 77 F N 1.798 121.572 119.950 -0.295 0.000 2.091 77 F HA -0.206 4.321 4.527 0.000 0.000 0.299 77 F C 1.702 177.408 175.800 -0.157 0.000 1.103 77 F CA 1.581 59.411 58.000 -0.283 0.000 1.228 77 F CB -0.236 38.531 39.000 -0.388 0.000 0.984 77 F HN -0.016 nan 8.300 nan 0.000 0.477 78 L N -0.708 120.465 121.223 -0.083 0.000 2.093 78 L HA -0.214 4.126 4.340 0.000 0.000 0.208 78 L C 2.355 179.121 176.870 -0.172 0.000 1.085 78 L CA 1.678 56.436 54.840 -0.136 0.000 0.755 78 L CB -0.956 41.122 42.059 0.031 0.000 0.904 78 L HN 0.169 nan 8.230 nan 0.000 0.435 79 T N -0.753 113.728 114.554 -0.122 0.000 2.708 79 T HA -0.204 4.146 4.350 0.000 0.000 0.266 79 T C 1.706 176.320 174.700 -0.144 0.000 1.037 79 T CA 1.359 63.398 62.100 -0.102 0.000 1.146 79 T CB -0.131 68.698 68.868 -0.066 0.000 0.865 79 T HN 0.377 nan 8.240 nan 0.000 0.435 80 E N 0.512 120.594 120.200 -0.198 0.000 2.153 80 E HA -0.093 4.258 4.350 0.000 0.000 0.194 80 E C 1.833 178.280 176.600 -0.254 0.000 0.988 80 E CA 0.694 56.968 56.400 -0.211 0.000 0.811 80 E CB 0.081 29.637 29.700 -0.241 0.000 0.746 80 E HN 0.170 nan 8.360 nan 0.000 0.466 81 K N -0.417 119.768 120.400 -0.359 0.000 2.505 81 K HA 0.056 4.376 4.320 0.000 0.000 0.192 81 K C 0.924 177.410 176.600 -0.189 0.000 1.025 81 K CA 0.684 56.780 56.287 -0.319 0.000 1.086 81 K CB 0.540 32.766 32.500 -0.458 0.000 0.840 81 K HN 0.272 nan 8.250 nan 0.000 0.514 82 G N 1.870 110.581 108.800 -0.148 0.000 2.147 82 G HA2 -0.297 3.663 3.960 0.000 0.000 0.244 82 G HA3 -0.297 3.663 3.960 0.000 0.000 0.244 82 G C 0.145 174.998 174.900 -0.079 0.000 1.005 82 G CA 0.271 45.313 45.100 -0.096 0.000 0.713 82 G HN 0.373 nan 8.290 nan 0.000 0.515 83 K N -0.320 120.027 120.400 -0.088 0.000 3.084 83 K HA 0.607 4.927 4.320 0.000 0.000 0.210 83 K C 1.824 178.402 176.600 -0.036 0.000 1.137 83 K CA 0.207 56.461 56.287 -0.055 0.000 1.010 83 K CB 0.602 33.067 32.500 -0.058 0.000 0.806 83 K HN 0.336 nan 8.250 nan 0.000 0.460 84 A N 1.846 124.644 122.820 -0.036 0.000 1.940 84 A HA -0.232 4.088 4.320 0.000 0.000 0.219 84 A C 1.841 179.426 177.584 0.002 0.000 1.176 84 A CA 2.086 54.112 52.037 -0.018 0.000 0.631 84 A CB -0.278 18.711 19.000 -0.019 0.000 0.814 84 A HN 0.606 nan 8.150 nan 0.000 0.446 85 D N -0.405 119.996 120.400 0.002 0.000 2.309 85 D HA -0.205 4.435 4.640 0.000 0.000 0.212 85 D C 1.487 177.801 176.300 0.024 0.000 0.968 85 D CA 1.237 55.245 54.000 0.012 0.000 0.882 85 D CB -0.550 40.255 40.800 0.008 0.000 0.918 85 D HN 0.659 nan 8.370 nan 0.000 0.503 86 Q N -0.176 119.640 119.800 0.027 0.000 2.451 86 Q HA 0.212 4.552 4.340 0.000 0.000 0.206 86 Q C 0.909 176.947 176.000 0.064 0.000 0.947 86 Q CA 0.555 56.386 55.803 0.047 0.000 0.937 86 Q CB 0.465 29.231 28.738 0.046 0.000 1.025 86 Q HN 0.339 nan 8.270 nan 0.000 0.511 87 A N 0.782 123.636 122.820 0.056 0.000 3.003 87 A HA 0.231 4.551 4.320 0.000 0.000 0.301 87 A C 1.228 178.852 177.584 0.067 0.000 1.280 87 A CA -0.231 51.850 52.037 0.073 0.000 0.973 87 A CB -0.165 18.872 19.000 0.061 0.000 1.110 87 A HN 0.213 nan 8.150 nan 0.000 0.590 88 V N -3.779 116.172 119.914 0.062 0.000 3.471 88 V HA 0.380 4.500 4.120 0.000 0.000 0.258 88 V C 1.109 177.239 176.094 0.060 0.000 1.192 88 V CA 0.775 63.107 62.300 0.053 0.000 1.116 88 V CB -0.647 31.200 31.823 0.040 0.000 0.792 88 V HN 0.355 nan 8.190 nan 0.000 0.459 89 G N 0.845 109.689 108.800 0.073 0.000 2.531 89 G HA2 0.554 4.514 3.960 0.000 0.000 0.253 89 G HA3 0.554 4.514 3.960 0.000 0.000 0.253 89 G C -0.353 174.603 174.900 0.092 0.000 1.439 89 G CA 0.269 45.414 45.100 0.076 0.000 1.056 89 G HN 1.062 nan 8.290 nan 0.000 0.555 90 V N -3.637 116.337 119.914 0.100 0.000 3.040 90 V HA 0.761 4.881 4.120 0.000 0.000 0.312 90 V C 0.249 176.430 176.094 0.146 0.000 1.115 90 V CA -0.529 61.840 62.300 0.115 0.000 0.998 90 V CB 1.180 33.057 31.823 0.090 0.000 1.042 90 V HN 0.853 nan 8.190 nan 0.000 0.433 91 T N 0.441 115.101 114.554 0.175 0.000 2.860 91 T HA 0.263 4.613 4.350 0.000 0.000 0.299 91 T C 0.930 175.739 174.700 0.181 0.000 1.045 91 T CA 0.169 62.400 62.100 0.218 0.000 1.071 91 T CB 0.779 69.818 68.868 0.285 0.000 0.985 91 T HN 0.877 nan 8.240 nan 0.000 0.537 92 K N 1.772 122.294 120.400 0.203 0.000 2.288 92 K HA 0.101 4.421 4.320 0.000 0.000 0.201 92 K C 1.041 177.725 176.600 0.141 0.000 1.048 92 K CA 0.405 56.787 56.287 0.158 0.000 0.956 92 K CB -0.062 32.546 32.500 0.180 0.000 0.746 92 K HN 0.574 nan 8.250 nan 0.000 0.461 93 M N 2.653 122.357 119.600 0.173 0.000 2.522 93 M HA -0.029 4.451 4.480 0.000 0.000 0.333 93 M C -0.424 175.952 176.300 0.128 0.000 1.632 93 M CA 0.600 55.993 55.300 0.155 0.000 1.293 93 M CB 0.236 32.966 32.600 0.217 0.000 1.857 93 M HN -0.051 nan 8.290 nan 0.000 0.456 94 T N 3.140 117.763 114.554 0.114 0.000 3.465 94 T HA 0.459 4.809 4.350 0.000 0.000 0.323 94 T C -0.762 174.037 174.700 0.164 0.000 1.774 94 T CA -0.529 61.632 62.100 0.100 0.000 1.348 94 T CB -0.587 68.326 68.868 0.074 0.000 1.147 94 T HN 0.577 nan 8.240 nan 0.000 0.778 95 F N 1.076 121.007 119.950 -0.030 0.000 2.650 95 F HA 0.595 5.122 4.527 0.000 0.000 0.310 95 F C -1.910 173.846 175.800 -0.073 0.000 1.112 95 F CA -0.933 57.040 58.000 -0.044 0.000 0.986 95 F CB 1.550 40.527 39.000 -0.039 0.000 1.285 95 F HN 0.211 nan 8.300 nan 0.000 0.440 96 K N 5.019 124.869 120.400 -0.917 0.000 2.512 96 K HA 0.742 5.062 4.320 0.000 0.000 0.263 96 K C -2.191 173.806 176.600 -1.006 0.000 0.966 96 K CA -1.238 54.614 56.287 -0.726 0.000 0.851 96 K CB 2.964 35.238 32.500 -0.376 0.000 1.395 96 K HN 0.526 nan 8.250 nan 0.000 0.440 97 L N 1.278 122.170 121.223 -0.551 0.000 2.415 97 L HA 0.447 4.787 4.340 0.000 0.000 0.268 97 L C 0.212 176.972 176.870 -0.183 0.000 0.984 97 L CA 0.015 54.650 54.840 -0.341 0.000 0.853 97 L CB 1.480 43.465 42.059 -0.123 0.000 1.215 97 L HN 0.923 nan 8.230 nan 0.000 0.419 98 A N 3.889 126.618 122.820 -0.151 0.000 1.930 98 A HA -0.004 4.316 4.320 0.000 0.000 0.215 98 A C 1.063 178.614 177.584 -0.054 0.000 1.176 98 A CA 0.527 52.508 52.037 -0.095 0.000 0.632 98 A CB -0.385 18.564 19.000 -0.084 0.000 0.819 98 A HN 0.752 nan 8.150 nan 0.000 0.445 99 N N 0.708 119.383 118.700 -0.041 0.000 2.438 99 N HA -0.059 4.681 4.740 0.000 0.000 0.267 99 N C 0.736 176.241 175.510 -0.010 0.000 1.222 99 N CA 0.365 53.404 53.050 -0.018 0.000 0.930 99 N CB 0.717 39.199 38.487 -0.009 0.000 1.083 99 N HN 0.582 nan 8.380 nan 0.000 0.476 100 E N 2.905 123.103 120.200 -0.003 0.000 2.077 100 E HA -0.288 4.062 4.350 0.000 0.000 0.193 100 E C 1.285 177.892 176.600 0.011 0.000 0.989 100 E CA 1.227 57.630 56.400 0.005 0.000 0.800 100 E CB 0.163 29.869 29.700 0.010 0.000 0.746 100 E HN 0.629 nan 8.360 nan 0.000 0.452 101 Q N 0.706 120.513 119.800 0.011 0.000 2.119 101 Q HA -0.170 4.170 4.340 0.000 0.000 0.201 101 Q C 1.959 177.970 176.000 0.018 0.000 0.972 101 Q CA 1.850 57.662 55.803 0.014 0.000 0.847 101 Q CB -0.043 28.702 28.738 0.012 0.000 0.903 101 Q HN 0.382 nan 8.270 nan 0.000 0.433 102 Q N -0.617 119.193 119.800 0.017 0.000 2.124 102 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 102 Q C 2.159 178.179 176.000 0.034 0.000 0.977 102 Q CA 1.273 57.091 55.803 0.025 0.000 0.850 102 Q CB -0.074 28.679 28.738 0.026 0.000 0.901 102 Q HN 0.321 nan 8.270 nan 0.000 0.429 103 R N 0.708 121.223 120.500 0.025 0.000 2.075 103 R HA -0.070 4.270 4.340 0.000 0.000 0.232 103 R C 2.178 178.497 176.300 0.031 0.000 1.126 103 R CA 1.079 57.196 56.100 0.028 0.000 0.963 103 R CB -0.051 30.255 30.300 0.010 0.000 0.858 103 R HN 0.149 nan 8.270 nan 0.000 0.435 104 K N 0.398 120.815 120.400 0.028 0.000 2.057 104 K HA -0.136 4.184 4.320 0.000 0.000 0.207 104 K C 1.527 178.148 176.600 0.035 0.000 1.049 104 K CA 1.470 57.774 56.287 0.029 0.000 0.931 104 K CB -0.041 32.474 32.500 0.025 0.000 0.714 104 K HN 0.154 nan 8.250 nan 0.000 0.440 105 D N 0.549 120.972 120.400 0.037 0.000 2.123 105 D HA -0.119 4.521 4.640 0.000 0.000 0.200 105 D C 1.913 178.255 176.300 0.071 0.000 0.976 105 D CA 0.663 54.691 54.000 0.046 0.000 0.831 105 D CB -0.358 40.465 40.800 0.037 0.000 0.974 105 D HN -0.075 nan 8.370 nan 0.000 0.469 106 V N 0.584 120.543 119.914 0.073 0.000 2.427 106 V HA -0.179 3.941 4.120 0.000 0.000 0.248 106 V C 2.340 178.503 176.094 0.115 0.000 1.051 106 V CA 1.082 63.449 62.300 0.113 0.000 1.048 106 V CB -0.094 31.799 31.823 0.117 0.000 0.666 106 V HN 0.001 nan 8.190 nan 0.000 0.456 107 V N 0.495 120.447 119.914 0.063 0.000 2.407 107 V HA -0.215 3.905 4.120 0.000 0.000 0.248 107 V C 2.749 178.854 176.094 0.018 0.000 1.055 107 V CA 1.974 64.291 62.300 0.029 0.000 1.049 107 V CB -1.146 30.686 31.823 0.015 0.000 0.662 107 V HN 0.631 nan 8.190 nan 0.000 0.455 108 A N -0.980 121.859 122.820 0.032 0.000 1.930 108 A HA -0.254 4.066 4.320 0.000 0.000 0.217 108 A C 2.145 179.727 177.584 -0.004 0.000 1.175 108 A CA 1.919 53.963 52.037 0.011 0.000 0.627 108 A CB -0.720 18.295 19.000 0.026 0.000 0.815 108 A HN 0.654 nan 8.150 nan 0.000 0.443 109 Y N 0.605 120.854 120.300 -0.085 0.000 2.181 109 Y HA -0.158 4.393 4.550 0.000 0.000 0.288 109 Y C 1.930 177.703 175.900 -0.211 0.000 1.146 109 Y CA 1.810 59.820 58.100 -0.150 0.000 1.164 109 Y CB -0.241 38.117 38.460 -0.168 0.000 0.982 109 Y HN 0.219 nan 8.280 nan 0.000 0.515 110 L N -0.067 121.103 121.223 -0.087 0.000 2.042 110 L HA -0.263 4.077 4.340 0.000 0.000 0.210 110 L C 2.754 179.495 176.870 -0.215 0.000 1.076 110 L CA 1.234 55.968 54.840 -0.177 0.000 0.749 110 L CB -1.063 40.949 42.059 -0.079 0.000 0.893 110 L HN 0.352 nan 8.230 nan 0.000 0.432 111 A N -0.141 122.587 122.820 -0.153 0.000 2.125 111 A HA -0.184 4.136 4.320 0.000 0.000 0.219 111 A C 2.271 179.750 177.584 -0.175 0.000 1.156 111 A CA 1.969 53.930 52.037 -0.127 0.000 0.671 111 A CB -0.795 18.157 19.000 -0.080 0.000 0.794 111 A HN 0.556 nan 8.150 nan 0.000 0.459 112 T N -2.954 111.432 114.554 -0.281 0.000 3.107 112 T HA 0.327 4.677 4.350 0.000 0.000 0.249 112 T C 0.494 174.992 174.700 -0.337 0.000 1.096 112 T CA -0.106 61.814 62.100 -0.299 0.000 1.012 112 T CB -0.346 68.312 68.868 -0.351 0.000 0.977 112 T HN 0.213 nan 8.240 nan 0.000 0.527 113 L N 2.579 123.587 121.223 -0.359 0.000 2.375 113 L HA 0.331 4.671 4.340 0.000 0.000 0.276 113 L C 0.402 177.173 176.870 -0.164 0.000 1.162 113 L CA -0.660 54.008 54.840 -0.288 0.000 0.991 113 L CB 0.240 42.128 42.059 -0.285 0.000 1.315 113 L HN 0.059 nan 8.230 nan 0.000 0.431 114 K N 0.000 120.321 120.400 -0.132 0.000 2.780 114 K HA 0.000 4.320 4.320 0.000 0.000 0.191 114 K CA 0.000 56.236 56.287 -0.084 0.000 0.838 114 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 114 K HN 0.000 nan 8.250 nan 0.000 0.543