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 1k8a_1_T DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 0.000 174.629 174.600 0.048 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.136 63.200 -0.107 0.000 0.593 2 W N 3.395 124.694 121.300 -0.002 0.000 2.261 2 W HA 0.568 5.228 4.660 0.000 0.000 0.323 2 W C -0.770 175.746 176.519 -0.005 0.000 1.243 2 W CA -0.405 56.939 57.345 -0.002 0.000 1.210 2 W CB 0.003 29.462 29.460 -0.002 0.000 1.149 2 W HN 0.501 nan 8.180 nan 0.000 0.562 3 D N 1.761 122.304 120.400 0.238 0.000 2.225 3 D HA 0.141 4.781 4.640 0.000 0.000 0.249 3 D C 1.229 177.694 176.300 0.275 0.000 1.052 3 D CA -0.480 53.583 54.000 0.105 0.000 0.909 3 D CB 2.871 43.718 40.800 0.079 0.000 1.186 3 D HN 0.115 nan 8.370 nan 0.000 0.431 4 V N 1.591 121.585 119.914 0.133 0.000 2.270 4 V HA -0.111 4.009 4.120 0.000 0.000 0.245 4 V C 1.296 177.469 176.094 0.132 0.000 1.043 4 V CA 1.020 63.447 62.300 0.211 0.000 1.014 4 V CB -0.165 31.700 31.823 0.070 0.000 0.645 4 V HN 0.479 nan 8.190 nan 0.000 0.447 5 I N 0.257 120.857 120.570 0.050 0.000 2.395 5 I HA 0.145 4.315 4.170 0.000 0.000 0.289 5 I C 1.119 177.277 176.117 0.070 0.000 1.023 5 I CA 0.147 61.459 61.300 0.019 0.000 1.350 5 I CB 1.296 39.274 38.000 -0.037 0.000 1.409 5 I HN 0.111 nan 8.210 nan 0.000 0.507 6 K N 3.760 124.185 120.400 0.042 0.000 2.172 6 K HA 0.125 4.445 4.320 0.000 0.000 0.203 6 K C -0.449 176.218 176.600 0.113 0.000 1.040 6 K CA 0.531 56.835 56.287 0.029 0.000 0.974 6 K CB 0.319 32.764 32.500 -0.092 0.000 0.857 6 K HN 0.803 nan 8.250 nan 0.000 0.464 7 H N -3.184 116.018 119.070 0.220 0.000 2.951 7 H HA 0.274 4.830 4.556 0.000 0.000 0.292 7 H C -3.285 172.211 175.328 0.280 0.000 1.412 7 H CA -2.029 54.157 56.048 0.229 0.000 1.206 7 H CB 0.253 30.097 29.762 0.137 0.000 1.862 7 H HN -0.247 nan 8.280 nan 0.000 0.502 8 P HA 0.108 nan 4.420 nan 0.000 0.276 8 P C -0.635 176.780 177.300 0.191 0.000 1.235 8 P CA -0.024 63.137 63.100 0.100 0.000 0.772 8 P CB 0.289 31.986 31.700 -0.004 0.000 0.871 9 H N 4.103 123.150 119.070 -0.038 0.000 2.969 9 H HA 0.234 4.790 4.556 0.000 0.000 0.269 9 H C -0.846 174.442 175.328 -0.066 0.000 1.223 9 H CA -0.264 55.795 56.048 0.018 0.000 1.400 9 H CB 0.312 30.067 29.762 -0.013 0.000 1.500 9 H HN 0.122 nan 8.280 nan 0.000 0.486 10 V N 6.563 126.333 119.914 -0.240 0.000 2.333 10 V HA 0.464 4.584 4.120 0.000 0.000 0.274 10 V C -0.522 175.421 176.094 -0.251 0.000 1.028 10 V CA 0.164 62.344 62.300 -0.200 0.000 0.851 10 V CB 1.055 32.796 31.823 -0.136 0.000 1.000 10 V HN 0.949 nan 8.190 nan 0.000 0.456 11 T N 1.371 115.815 114.554 -0.183 0.000 2.821 11 T HA 0.486 4.836 4.350 0.000 0.000 0.306 11 T C 0.577 175.225 174.700 -0.086 0.000 1.313 11 T CA -0.131 61.886 62.100 -0.139 0.000 1.012 11 T CB 1.659 70.454 68.868 -0.123 0.000 1.298 11 T HN 0.484 nan 8.240 nan 0.000 0.502 12 E N 0.976 121.133 120.200 -0.072 0.000 2.108 12 E HA -0.215 4.135 4.350 0.000 0.000 0.203 12 E C 1.865 178.417 176.600 -0.079 0.000 1.022 12 E CA 1.904 58.260 56.400 -0.072 0.000 0.823 12 E CB -0.180 29.487 29.700 -0.054 0.000 0.744 12 E HN 0.739 nan 8.360 nan 0.000 0.456 13 K N 0.327 120.699 120.400 -0.047 0.000 2.147 13 K HA -0.065 4.255 4.320 0.000 0.000 0.205 13 K C 2.115 178.683 176.600 -0.053 0.000 1.049 13 K CA 1.095 57.356 56.287 -0.043 0.000 0.936 13 K CB -0.135 32.362 32.500 -0.005 0.000 0.722 13 K HN 0.185 nan 8.250 nan 0.000 0.446 14 A N 0.940 123.740 122.820 -0.032 0.000 1.930 14 A HA -0.146 4.174 4.320 0.000 0.000 0.217 14 A C 2.034 179.556 177.584 -0.103 0.000 1.175 14 A CA 1.261 53.273 52.037 -0.042 0.000 0.627 14 A CB -0.350 18.643 19.000 -0.012 0.000 0.815 14 A HN 0.249 nan 8.150 nan 0.000 0.443 15 M N 0.498 120.023 119.600 -0.125 0.000 2.086 15 M HA -0.127 4.353 4.480 0.000 0.000 0.261 15 M C 1.711 177.859 176.300 -0.253 0.000 1.067 15 M CA 1.293 56.493 55.300 -0.165 0.000 1.116 15 M CB -1.793 30.712 32.600 -0.158 0.000 1.348 15 M HN 0.405 nan 8.290 nan 0.000 0.407 16 N N 0.920 119.440 118.700 -0.300 0.000 2.104 16 N HA -0.164 4.576 4.740 0.000 0.000 0.190 16 N C 1.320 176.634 175.510 -0.326 0.000 1.024 16 N CA 1.481 54.234 53.050 -0.495 0.000 0.853 16 N CB -0.502 37.779 38.487 -0.342 0.000 1.008 16 N HN 0.350 nan 8.380 nan 0.000 0.424 17 D N 0.529 120.837 120.400 -0.154 0.000 2.144 17 D HA -0.085 4.555 4.640 0.000 0.000 0.200 17 D C 1.973 178.240 176.300 -0.055 0.000 0.978 17 D CA 0.528 54.490 54.000 -0.064 0.000 0.833 17 D CB -0.122 40.650 40.800 -0.046 0.000 0.961 17 D HN 0.237 nan 8.370 nan 0.000 0.470 18 M N 0.319 119.862 119.600 -0.095 0.000 2.077 18 M HA -0.155 4.325 4.480 0.000 0.000 0.261 18 M C 0.972 177.250 176.300 -0.038 0.000 1.070 18 M CA 1.609 56.866 55.300 -0.070 0.000 1.125 18 M CB 0.121 32.663 32.600 -0.096 0.000 1.339 18 M HN -0.143 nan 8.290 nan 0.000 0.409 19 D N -0.211 120.129 120.400 -0.100 0.000 2.117 19 D HA -0.099 4.541 4.640 0.000 0.000 0.198 19 D C 1.781 178.263 176.300 0.302 0.000 0.982 19 D CA 1.515 55.516 54.000 0.002 0.000 0.828 19 D CB -0.246 40.452 40.800 -0.171 0.000 0.967 19 D HN 0.504 nan 8.370 nan 0.000 0.464 20 F N -0.021 119.924 119.950 -0.008 0.000 2.714 20 F HA 0.176 4.703 4.527 0.000 0.000 0.294 20 F C 1.946 177.744 175.800 -0.004 0.000 1.120 20 F CA -0.021 57.977 58.000 -0.005 0.000 1.398 20 F CB 0.554 39.552 39.000 -0.005 0.000 1.120 20 F HN -0.205 nan 8.300 nan 0.000 0.589 21 Q N -0.268 119.632 119.800 0.166 0.000 2.140 21 Q HA 0.068 4.408 4.340 0.000 0.000 0.227 21 Q C -0.315 175.719 176.000 0.057 0.000 0.798 21 Q CA -0.123 55.737 55.803 0.095 0.000 0.987 21 Q CB 0.622 29.404 28.738 0.073 0.000 1.161 21 Q HN 0.178 nan 8.270 nan 0.000 0.480 22 N N 1.741 120.472 118.700 0.052 0.000 2.758 22 N HA -0.160 4.580 4.740 0.000 0.000 0.248 22 N C -1.438 174.082 175.510 0.017 0.000 1.076 22 N CA 0.854 53.923 53.050 0.032 0.000 0.696 22 N CB -0.542 37.967 38.487 0.036 0.000 0.979 22 N HN 0.171 nan 8.380 nan 0.000 0.550 23 K N 0.099 120.501 120.400 0.003 0.000 2.267 23 K HA 0.630 4.950 4.320 0.000 0.000 0.246 23 K C -0.374 176.198 176.600 -0.047 0.000 0.954 23 K CA -0.776 55.507 56.287 -0.006 0.000 0.824 23 K CB 1.578 34.077 32.500 -0.002 0.000 1.167 23 K HN 0.048 nan 8.250 nan 0.000 0.431 24 L N 2.217 123.411 121.223 -0.048 0.000 2.362 24 L HA 0.382 4.722 4.340 0.000 0.000 0.275 24 L C -0.604 176.120 176.870 -0.244 0.000 0.998 24 L CA -0.767 53.960 54.840 -0.188 0.000 0.820 24 L CB 2.046 44.013 42.059 -0.154 0.000 1.270 24 L HN 0.478 nan 8.230 nan 0.000 0.415 25 Q N 2.524 122.071 119.800 -0.421 0.000 2.293 25 Q HA 0.624 4.964 4.340 0.000 0.000 0.261 25 Q C -1.574 174.120 176.000 -0.509 0.000 0.960 25 Q CA -0.421 55.214 55.803 -0.281 0.000 0.882 25 Q CB 2.294 30.973 28.738 -0.098 0.000 1.275 25 Q HN 0.343 nan 8.270 nan 0.000 0.445 26 F N 0.162 120.110 119.950 -0.003 0.000 2.603 26 F HA 0.647 5.174 4.527 0.000 0.000 0.317 26 F C -0.216 175.547 175.800 -0.061 0.000 1.066 26 F CA -1.142 56.854 58.000 -0.006 0.000 0.941 26 F CB 1.563 40.547 39.000 -0.027 0.000 1.291 26 F HN 0.474 nan 8.300 nan 0.000 0.472 27 A N 1.940 124.794 122.820 0.056 0.000 2.252 27 A HA 0.720 5.040 4.320 0.000 0.000 0.309 27 A C -0.684 176.853 177.584 -0.079 0.000 1.285 27 A CA -0.527 51.435 52.037 -0.125 0.000 0.900 27 A CB 0.226 18.929 19.000 -0.495 0.000 1.157 27 A HN 0.845 nan 8.150 nan 0.000 0.536 28 V N 0.249 120.149 119.914 -0.023 0.000 3.019 28 V HA 0.553 4.673 4.120 0.000 0.000 0.317 28 V C -0.090 175.993 176.094 -0.018 0.000 1.094 28 V CA -1.108 61.195 62.300 0.005 0.000 1.000 28 V CB 1.714 33.555 31.823 0.030 0.000 1.060 28 V HN 0.767 nan 8.190 nan 0.000 0.443 29 D N 2.233 122.639 120.400 0.010 0.000 2.425 29 D HA -0.000 4.640 4.640 0.000 0.000 0.247 29 D C 0.910 177.097 176.300 -0.187 0.000 1.147 29 D CA 0.451 54.380 54.000 -0.120 0.000 0.879 29 D CB 1.343 42.021 40.800 -0.204 0.000 1.179 29 D HN 0.877 nan 8.370 nan 0.000 0.456 30 D N 3.459 123.734 120.400 -0.208 0.000 2.403 30 D HA -0.187 4.453 4.640 0.000 0.000 0.227 30 D C 0.863 177.038 176.300 -0.209 0.000 0.995 30 D CA 0.487 54.384 54.000 -0.170 0.000 0.928 30 D CB -0.004 40.712 40.800 -0.141 0.000 0.887 30 D HN 0.455 nan 8.370 nan 0.000 0.529 31 R N 0.304 120.572 120.500 -0.387 0.000 2.317 31 R HA 0.319 4.659 4.340 0.000 0.000 0.208 31 R C 0.771 177.035 176.300 -0.060 0.000 0.914 31 R CA -0.003 55.903 56.100 -0.324 0.000 1.060 31 R CB 0.491 30.416 30.300 -0.626 0.000 1.015 31 R HN 0.055 nan 8.270 nan 0.000 0.498 32 A N 1.970 124.793 122.820 0.005 0.000 2.366 32 A HA 0.326 4.646 4.320 0.000 0.000 0.272 32 A C 0.474 178.114 177.584 0.094 0.000 1.135 32 A CA -0.463 51.695 52.037 0.202 0.000 0.804 32 A CB 0.550 19.699 19.000 0.248 0.000 1.064 32 A HN 0.282 nan 8.150 nan 0.000 0.499 33 S N 2.469 118.228 115.700 0.097 0.000 2.652 33 S HA 0.289 4.759 4.470 0.000 0.000 0.270 33 S C 0.886 175.510 174.600 0.040 0.000 1.243 33 S CA -0.292 57.940 58.200 0.053 0.000 0.999 33 S CB 0.904 64.134 63.200 0.050 0.000 0.973 33 S HN 0.664 nan 8.310 nan 0.000 0.544 34 K N 1.208 121.623 120.400 0.025 0.000 2.020 34 K HA -0.109 4.211 4.320 0.000 0.000 0.212 34 K C 2.320 178.930 176.600 0.017 0.000 1.050 34 K CA 1.663 57.961 56.287 0.019 0.000 0.929 34 K CB -1.184 31.325 32.500 0.014 0.000 0.714 34 K HN 0.823 nan 8.250 nan 0.000 0.443 35 G N 1.648 110.458 108.800 0.017 0.000 2.513 35 G HA2 -0.317 3.643 3.960 0.000 0.000 0.219 35 G HA3 -0.317 3.643 3.960 0.000 0.000 0.219 35 G C 1.194 176.099 174.900 0.009 0.000 1.160 35 G CA 1.249 46.356 45.100 0.011 0.000 0.767 35 G HN 0.402 nan 8.290 nan 0.000 0.571 36 E N -0.133 120.079 120.200 0.020 0.000 2.110 36 E HA -0.073 4.277 4.350 0.000 0.000 0.193 36 E C 2.711 179.313 176.600 0.004 0.000 0.988 36 E CA 0.879 57.288 56.400 0.016 0.000 0.804 36 E CB -0.147 29.586 29.700 0.054 0.000 0.745 36 E HN 0.336 nan 8.360 nan 0.000 0.458 37 V N 1.496 121.415 119.914 0.009 0.000 2.358 37 V HA -0.272 3.848 4.120 0.000 0.000 0.246 37 V C 2.356 178.423 176.094 -0.046 0.000 1.047 37 V CA 1.812 64.099 62.300 -0.022 0.000 1.035 37 V CB -0.720 31.099 31.823 -0.006 0.000 0.658 37 V HN 0.320 nan 8.190 nan 0.000 0.452 38 A N 0.202 123.010 122.820 -0.020 0.000 1.865 38 A HA -0.277 4.043 4.320 0.000 0.000 0.217 38 A C 2.012 179.584 177.584 -0.020 0.000 1.191 38 A CA 2.217 54.245 52.037 -0.016 0.000 0.623 38 A CB -0.762 18.237 19.000 -0.002 0.000 0.826 38 A HN 0.553 nan 8.150 nan 0.000 0.444 39 D N 0.090 120.479 120.400 -0.018 0.000 2.087 39 D HA -0.100 4.540 4.640 0.000 0.000 0.192 39 D C 2.299 178.584 176.300 -0.025 0.000 0.993 39 D CA 1.746 55.735 54.000 -0.019 0.000 0.828 39 D CB -0.781 40.006 40.800 -0.022 0.000 0.968 39 D HN 0.417 nan 8.370 nan 0.000 0.448 40 A N 0.890 123.686 122.820 -0.040 0.000 1.927 40 A HA -0.210 4.110 4.320 0.000 0.000 0.220 40 A C 2.602 180.166 177.584 -0.033 0.000 1.185 40 A CA 1.856 53.864 52.037 -0.048 0.000 0.639 40 A CB -0.944 18.019 19.000 -0.062 0.000 0.820 40 A HN 0.173 nan 8.150 nan 0.000 0.451 41 V N 0.021 119.895 119.914 -0.067 0.000 2.343 41 V HA -0.275 3.845 4.120 0.000 0.000 0.247 41 V C 2.433 178.591 176.094 0.108 0.000 1.051 41 V CA 2.323 64.593 62.300 -0.050 0.000 1.036 41 V CB -0.860 30.853 31.823 -0.184 0.000 0.654 41 V HN 0.666 nan 8.190 nan 0.000 0.451 42 E N -0.032 120.198 120.200 0.049 0.000 2.047 42 E HA -0.229 4.121 4.350 0.000 0.000 0.191 42 E C 2.198 178.836 176.600 0.063 0.000 0.987 42 E CA 1.409 57.848 56.400 0.065 0.000 0.799 42 E CB -0.193 29.525 29.700 0.030 0.000 0.752 42 E HN 0.690 nan 8.360 nan 0.000 0.449 43 E N 0.597 120.812 120.200 0.025 0.000 2.153 43 E HA -0.177 4.173 4.350 0.000 0.000 0.194 43 E C 2.148 178.728 176.600 -0.034 0.000 0.988 43 E CA 0.665 57.061 56.400 -0.006 0.000 0.811 43 E CB 0.060 29.745 29.700 -0.026 0.000 0.746 43 E HN 0.172 nan 8.360 nan 0.000 0.466 44 Q N -0.728 119.054 119.800 -0.031 0.000 2.269 44 Q HA -0.037 4.303 4.340 0.000 0.000 0.201 44 Q C 0.921 176.653 176.000 -0.446 0.000 0.946 44 Q CA 1.071 56.729 55.803 -0.242 0.000 0.877 44 Q CB 0.329 28.880 28.738 -0.312 0.000 0.963 44 Q HN 0.459 nan 8.270 nan 0.000 0.472 45 Y N -0.356 119.945 120.300 0.001 0.000 2.500 45 Y HA 0.182 4.732 4.550 0.000 0.000 0.246 45 Y C -0.044 175.869 175.900 0.022 0.000 1.146 45 Y CA -0.760 57.356 58.100 0.028 0.000 1.230 45 Y CB 0.761 39.258 38.460 0.061 0.000 1.214 45 Y HN -0.000 nan 8.280 nan 0.000 0.526 46 D N 1.721 122.192 120.400 0.119 0.000 2.828 46 D HA -0.126 4.514 4.640 0.000 0.000 0.241 46 D C -0.688 175.665 176.300 0.088 0.000 1.142 46 D CA 0.985 55.030 54.000 0.074 0.000 0.755 46 D CB -0.759 40.069 40.800 0.046 0.000 1.014 46 D HN 0.254 nan 8.370 nan 0.000 0.420 47 V N -1.633 118.336 119.914 0.092 0.000 3.103 47 V HA 0.817 4.937 4.120 0.000 0.000 0.311 47 V C 0.107 176.233 176.094 0.053 0.000 1.322 47 V CA -0.550 61.795 62.300 0.075 0.000 1.063 47 V CB 2.212 34.089 31.823 0.089 0.000 1.090 47 V HN 0.101 nan 8.190 nan 0.000 0.462 48 T N 1.220 115.799 114.554 0.042 0.000 2.842 48 T HA 0.551 4.901 4.350 0.000 0.000 0.308 48 T C -0.435 174.282 174.700 0.030 0.000 1.041 48 T CA -0.201 61.918 62.100 0.032 0.000 0.964 48 T CB 0.981 69.865 68.868 0.026 0.000 0.972 48 T HN 0.687 nan 8.240 nan 0.000 0.460 49 V N 4.602 124.532 119.914 0.026 0.000 2.439 49 V HA 0.113 4.233 4.120 0.000 0.000 0.271 49 V C 1.242 177.348 176.094 0.020 0.000 1.040 49 V CA 0.024 62.339 62.300 0.024 0.000 1.002 49 V CB 0.834 32.667 31.823 0.017 0.000 1.000 49 V HN 0.818 nan 8.190 nan 0.000 0.477 50 E N 3.016 123.229 120.200 0.022 0.000 2.140 50 E HA 0.068 4.418 4.350 0.000 0.000 0.191 50 E C 0.633 177.244 176.600 0.018 0.000 0.973 50 E CA 0.502 56.913 56.400 0.019 0.000 0.829 50 E CB 0.558 30.269 29.700 0.020 0.000 0.781 50 E HN 0.790 nan 8.360 nan 0.000 0.466 51 Q N -0.370 119.442 119.800 0.021 0.000 2.472 51 Q HA 0.394 4.734 4.340 0.000 0.000 0.281 51 Q C -1.958 174.056 176.000 0.024 0.000 0.997 51 Q CA -0.425 55.389 55.803 0.019 0.000 0.828 51 Q CB 2.278 31.026 28.738 0.017 0.000 1.443 51 Q HN -0.130 nan 8.270 nan 0.000 0.390 52 V N 3.166 123.092 119.914 0.021 0.000 2.577 52 V HA 0.528 4.648 4.120 0.000 0.000 0.303 52 V C -0.758 175.347 176.094 0.018 0.000 1.042 52 V CA -0.747 61.568 62.300 0.025 0.000 0.872 52 V CB 1.954 33.791 31.823 0.022 0.000 0.998 52 V HN 0.749 nan 8.190 nan 0.000 0.423 53 N N 2.178 120.889 118.700 0.018 0.000 2.314 53 N HA 0.716 5.456 4.740 0.000 0.000 0.304 53 N C -0.604 174.909 175.510 0.004 0.000 1.073 53 N CA -0.345 52.709 53.050 0.008 0.000 0.822 53 N CB 2.863 41.353 38.487 0.004 0.000 1.280 53 N HN 0.816 nan 8.380 nan 0.000 0.489 54 T N -1.314 113.239 114.554 -0.003 0.000 2.916 54 T HA 0.480 4.830 4.350 0.000 0.000 0.292 54 T C -0.772 173.915 174.700 -0.021 0.000 1.064 54 T CA -0.787 61.306 62.100 -0.010 0.000 1.011 54 T CB 2.693 71.558 68.868 -0.006 0.000 1.152 54 T HN 0.468 nan 8.240 nan 0.000 0.510 55 Q N 1.034 120.815 119.800 -0.033 0.000 2.327 55 Q HA 0.243 4.583 4.340 0.000 0.000 0.265 55 Q C -1.741 174.233 176.000 -0.043 0.000 0.993 55 Q CA -0.677 55.103 55.803 -0.038 0.000 0.885 55 Q CB 1.741 30.451 28.738 -0.047 0.000 1.379 55 Q HN 0.735 nan 8.270 nan 0.000 0.408 56 N N 2.436 121.114 118.700 -0.036 0.000 2.406 56 N HA 0.211 4.951 4.740 0.000 0.000 0.251 56 N C -0.861 174.628 175.510 -0.035 0.000 1.069 56 N CA 0.229 53.256 53.050 -0.038 0.000 0.947 56 N CB 1.509 39.976 38.487 -0.034 0.000 1.111 56 N HN 0.491 nan 8.380 nan 0.000 0.497 57 T N 2.492 117.024 114.554 -0.037 0.000 2.904 57 T HA 0.151 4.501 4.350 0.000 0.000 0.290 57 T C 1.737 176.429 174.700 -0.014 0.000 1.018 57 T CA -0.379 61.705 62.100 -0.028 0.000 1.075 57 T CB 0.703 69.552 68.868 -0.032 0.000 0.986 57 T HN 0.237 nan 8.240 nan 0.000 0.523 58 M N 2.037 121.633 119.600 -0.007 0.000 2.747 58 M HA 0.046 4.526 4.480 0.000 0.000 0.221 58 M C 0.339 176.642 176.300 0.006 0.000 1.107 58 M CA 0.504 55.803 55.300 -0.002 0.000 1.031 58 M CB -1.073 31.528 32.600 0.001 0.000 1.727 58 M HN 0.460 nan 8.290 nan 0.000 0.517 59 D N -0.666 119.740 120.400 0.010 0.000 2.392 59 D HA 0.264 4.904 4.640 0.000 0.000 0.206 59 D C 1.614 177.922 176.300 0.013 0.000 1.046 59 D CA 0.974 54.987 54.000 0.022 0.000 0.865 59 D CB 0.686 41.513 40.800 0.045 0.000 0.969 59 D HN 0.456 nan 8.370 nan 0.000 0.509 60 G N 0.602 109.402 108.800 -0.001 0.000 2.195 60 G HA2 -0.218 3.742 3.960 0.000 0.000 0.224 60 G HA3 -0.218 3.742 3.960 0.000 0.000 0.224 60 G C 0.263 175.151 174.900 -0.021 0.000 0.990 60 G CA -0.163 44.930 45.100 -0.011 0.000 0.639 60 G HN 0.353 nan 8.290 nan 0.000 0.514 61 E N -0.174 120.018 120.200 -0.013 0.000 2.264 61 E HA 0.598 4.948 4.350 0.000 0.000 0.260 61 E C -0.330 176.246 176.600 -0.039 0.000 0.961 61 E CA -0.923 55.462 56.400 -0.025 0.000 0.834 61 E CB 1.615 31.315 29.700 0.001 0.000 1.230 61 E HN 0.162 nan 8.360 nan 0.000 0.412 62 K N 1.564 121.934 120.400 -0.050 0.000 2.206 62 K HA 0.245 4.565 4.320 0.000 0.000 0.264 62 K C -0.997 175.570 176.600 -0.055 0.000 0.967 62 K CA -0.494 55.762 56.287 -0.052 0.000 0.844 62 K CB 1.153 33.622 32.500 -0.050 0.000 1.099 62 K HN 0.276 nan 8.250 nan 0.000 0.441 63 K N 2.549 122.904 120.400 -0.074 0.000 2.182 63 K HA 0.523 4.843 4.320 0.000 0.000 0.262 63 K C -1.630 174.940 176.600 -0.051 0.000 0.957 63 K CA -0.648 55.577 56.287 -0.104 0.000 0.842 63 K CB 1.730 34.095 32.500 -0.225 0.000 1.099 63 K HN 0.654 nan 8.250 nan 0.000 0.438 64 A N 3.365 126.187 122.820 0.003 0.000 2.343 64 A HA 0.495 4.815 4.320 0.000 0.000 0.316 64 A C -1.198 176.428 177.584 0.071 0.000 1.104 64 A CA -0.741 51.324 52.037 0.048 0.000 0.768 64 A CB 1.470 20.522 19.000 0.086 0.000 1.213 64 A HN 0.452 nan 8.150 nan 0.000 0.456 65 V N 3.587 123.524 119.914 0.038 0.000 2.311 65 V HA 0.333 4.453 4.120 0.000 0.000 0.275 65 V C -0.260 175.868 176.094 0.056 0.000 1.022 65 V CA -0.423 61.895 62.300 0.029 0.000 0.830 65 V CB 0.913 32.736 31.823 0.000 0.000 1.012 65 V HN 0.601 nan 8.190 nan 0.000 0.452 66 V N 5.661 125.633 119.914 0.096 0.000 2.398 66 V HA 0.489 4.609 4.120 0.000 0.000 0.286 66 V C 0.284 176.416 176.094 0.062 0.000 1.026 66 V CA -0.694 61.664 62.300 0.097 0.000 0.868 66 V CB 1.571 33.496 31.823 0.170 0.000 0.982 66 V HN 0.838 nan 8.190 nan 0.000 0.443 67 R N 4.550 125.076 120.500 0.043 0.000 2.346 67 R HA 0.661 5.001 4.340 0.000 0.000 0.311 67 R C -0.991 175.329 176.300 0.033 0.000 0.983 67 R CA -0.568 55.551 56.100 0.033 0.000 0.880 67 R CB 0.934 31.250 30.300 0.027 0.000 1.100 67 R HN 0.693 nan 8.270 nan 0.000 0.453 68 L N 2.192 123.434 121.223 0.031 0.000 2.387 68 L HA 0.387 4.727 4.340 0.000 0.000 0.266 68 L C 0.569 177.455 176.870 0.028 0.000 1.059 68 L CA -0.863 53.996 54.840 0.031 0.000 0.801 68 L CB 1.654 43.733 42.059 0.033 0.000 1.223 68 L HN 0.742 nan 8.230 nan 0.000 0.456 69 S N -0.986 114.731 115.700 0.027 0.000 2.592 69 S HA 0.099 4.569 4.470 0.000 0.000 0.271 69 S C 0.671 175.285 174.600 0.024 0.000 1.326 69 S CA -0.633 57.581 58.200 0.024 0.000 1.024 69 S CB 0.954 64.167 63.200 0.022 0.000 0.921 69 S HN 0.669 nan 8.310 nan 0.000 0.527 70 E N 0.336 120.549 120.200 0.021 0.000 2.333 70 E HA -0.208 4.142 4.350 0.000 0.000 0.200 70 E C 1.116 177.729 176.600 0.021 0.000 1.010 70 E CA 1.039 57.452 56.400 0.021 0.000 0.841 70 E CB -0.072 29.638 29.700 0.017 0.000 0.757 70 E HN 0.724 nan 8.360 nan 0.000 0.508 71 D N 0.726 121.139 120.400 0.021 0.000 2.194 71 D HA -0.080 4.560 4.640 0.000 0.000 0.204 71 D C 0.149 176.465 176.300 0.026 0.000 0.964 71 D CA 0.678 54.691 54.000 0.022 0.000 0.846 71 D CB 0.317 41.130 40.800 0.021 0.000 0.962 71 D HN 0.069 nan 8.370 nan 0.000 0.490 72 D N 0.368 120.786 120.400 0.029 0.000 2.268 72 D HA 0.169 4.809 4.640 0.000 0.000 0.249 72 D C -0.562 175.758 176.300 0.033 0.000 1.008 72 D CA -0.269 53.752 54.000 0.035 0.000 0.939 72 D CB 1.768 42.592 40.800 0.041 0.000 1.170 72 D HN 0.011 nan 8.370 nan 0.000 0.468 73 D N 0.125 120.546 120.400 0.035 0.000 2.505 73 D HA 0.308 4.948 4.640 0.000 0.000 0.250 73 D C 0.469 176.786 176.300 0.029 0.000 1.164 73 D CA -0.604 53.415 54.000 0.032 0.000 0.870 73 D CB 1.853 42.672 40.800 0.031 0.000 1.160 73 D HN 0.318 nan 8.370 nan 0.000 0.549 74 A N 4.048 126.879 122.820 0.019 0.000 1.883 74 A HA -0.259 4.061 4.320 0.000 0.000 0.217 74 A C 1.900 179.482 177.584 -0.003 0.000 1.186 74 A CA 1.605 53.642 52.037 0.001 0.000 0.624 74 A CB -0.448 18.545 19.000 -0.012 0.000 0.822 74 A HN 0.742 nan 8.150 nan 0.000 0.444 75 Q N -0.534 119.269 119.800 0.004 0.000 2.173 75 Q HA -0.252 4.088 4.340 0.000 0.000 0.208 75 Q C 1.984 177.992 176.000 0.013 0.000 0.989 75 Q CA 1.945 57.750 55.803 0.003 0.000 0.872 75 Q CB -0.249 28.498 28.738 0.014 0.000 0.909 75 Q HN 0.805 nan 8.270 nan 0.000 0.420 76 E N -0.206 120.009 120.200 0.025 0.000 2.076 76 E HA -0.100 4.250 4.350 0.000 0.000 0.190 76 E C 2.145 178.777 176.600 0.053 0.000 0.979 76 E CA 1.072 57.493 56.400 0.036 0.000 0.807 76 E CB 0.104 29.827 29.700 0.038 0.000 0.761 76 E HN 0.130 nan 8.360 nan 0.000 0.454 77 V N 1.662 121.612 119.914 0.060 0.000 2.392 77 V HA -0.259 3.861 4.120 0.000 0.000 0.249 77 V C 2.314 178.472 176.094 0.106 0.000 1.059 77 V CA 1.940 64.301 62.300 0.102 0.000 1.051 77 V CB -0.666 31.206 31.823 0.082 0.000 0.658 77 V HN 0.297 nan 8.190 nan 0.000 0.455 78 A N 0.549 123.393 122.820 0.040 0.000 2.016 78 A HA -0.096 4.224 4.320 0.000 0.000 0.217 78 A C 2.474 180.082 177.584 0.040 0.000 1.162 78 A CA 1.449 53.501 52.037 0.025 0.000 0.662 78 A CB -0.525 18.450 19.000 -0.043 0.000 0.812 78 A HN 0.660 nan 8.150 nan 0.000 0.450 79 S N 1.075 116.797 115.700 0.036 0.000 2.447 79 S HA -0.185 4.285 4.470 0.000 0.000 0.233 79 S C 1.785 176.411 174.600 0.044 0.000 1.006 79 S CA 1.003 59.221 58.200 0.031 0.000 0.957 79 S CB -0.498 62.717 63.200 0.025 0.000 0.773 79 S HN 0.745 nan 8.310 nan 0.000 0.507 80 R N 1.647 122.187 120.500 0.066 0.000 2.313 80 R HA 0.318 4.658 4.340 0.000 0.000 0.199 80 R C 0.915 177.258 176.300 0.072 0.000 0.958 80 R CA 0.212 56.351 56.100 0.065 0.000 1.047 80 R CB -0.845 29.499 30.300 0.072 0.000 0.955 80 R HN 0.681 nan 8.270 nan 0.000 0.481 81 I N 0.000 120.621 120.570 0.084 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.353 61.300 0.088 0.000 0.000 81 I CB 0.000 38.092 38.000 0.153 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000