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 1x3x_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGDKKYTKEE VAKHNTQNDL WIIYDGEVHD MTSFYKEHPG GKVILNKAGQ DATA SEQUENCE DATSVLKTLA PHVKAADVVM KKLKQTcIGK VK 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.035 174.090 -0.091 0.000 1.270 1 c CA 0.000 56.267 56.329 -0.104 0.000 1.963 1 c CB 0.000 42.453 42.510 -0.095 0.000 2.134 2 G N 1.393 110.154 108.800 -0.065 0.000 2.660 2 G HA2 -0.109 3.820 3.960 -0.052 0.000 0.215 2 G HA3 -0.109 3.820 3.960 -0.052 0.000 0.215 2 G C -0.559 174.305 174.900 -0.060 0.000 1.345 2 G CA 0.494 45.557 45.100 -0.061 0.000 0.877 2 G HN 0.170 nan 8.290 nan 0.000 0.549 3 D N 0.072 120.434 120.400 -0.064 0.000 2.398 3 D HA 0.181 4.790 4.640 -0.052 0.000 0.210 3 D C 1.088 177.330 176.300 -0.096 0.000 1.094 3 D CA 0.167 54.127 54.000 -0.066 0.000 0.839 3 D CB 0.455 41.222 40.800 -0.055 0.000 0.963 3 D HN 0.442 nan 8.370 nan 0.000 0.506 4 K N 2.025 122.350 120.400 -0.126 0.000 2.412 4 K HA 0.040 4.329 4.320 -0.052 0.000 0.281 4 K C -0.180 176.263 176.600 -0.261 0.000 1.027 4 K CA 0.153 56.304 56.287 -0.226 0.000 0.989 4 K CB 0.373 32.716 32.500 -0.261 0.000 0.935 4 K HN -0.349 nan 8.250 nan 0.000 0.475 5 K N 4.041 124.252 120.400 -0.315 0.000 2.207 5 K HA 0.340 4.629 4.320 -0.052 0.000 0.255 5 K C -0.974 175.433 176.600 -0.320 0.000 0.941 5 K CA -0.516 55.647 56.287 -0.207 0.000 0.825 5 K CB 1.332 33.771 32.500 -0.101 0.000 1.119 5 K HN 0.527 nan 8.250 nan 0.000 0.430 6 Y N -0.531 119.798 120.300 0.047 0.000 2.512 6 Y HA 0.241 4.760 4.550 -0.053 0.000 0.348 6 Y C 0.767 176.719 175.900 0.086 0.000 0.990 6 Y CA -0.901 57.257 58.100 0.097 0.000 1.033 6 Y CB 2.148 40.707 38.460 0.164 0.000 1.259 6 Y HN 0.578 nan 8.280 nan 0.000 0.461 7 T N -1.984 112.734 114.554 0.274 0.000 2.918 7 T HA 0.304 4.623 4.350 -0.052 0.000 0.283 7 T C 0.734 175.537 174.700 0.172 0.000 1.001 7 T CA -0.881 61.320 62.100 0.169 0.000 1.041 7 T CB 1.399 70.340 68.868 0.121 0.000 1.028 7 T HN 0.689 nan 8.240 nan 0.000 0.511 8 K N 0.442 120.913 120.400 0.119 0.000 2.147 8 K HA -0.129 4.160 4.320 -0.052 0.000 0.205 8 K C 2.073 178.726 176.600 0.087 0.000 1.049 8 K CA 1.469 57.818 56.287 0.103 0.000 0.936 8 K CB -0.106 32.438 32.500 0.072 0.000 0.722 8 K HN 0.598 nan 8.250 nan 0.000 0.446 9 E N 0.958 121.203 120.200 0.074 0.000 2.051 9 E HA -0.217 4.102 4.350 -0.052 0.000 0.192 9 E C 1.857 178.483 176.600 0.042 0.000 0.991 9 E CA 1.333 57.761 56.400 0.047 0.000 0.799 9 E CB -0.113 29.610 29.700 0.039 0.000 0.748 9 E HN 0.262 nan 8.360 nan 0.000 0.449 10 E N 0.428 120.685 120.200 0.095 0.000 2.077 10 E HA -0.122 4.197 4.350 -0.052 0.000 0.193 10 E C 1.900 178.549 176.600 0.081 0.000 0.989 10 E CA 1.052 57.515 56.400 0.105 0.000 0.800 10 E CB -0.243 29.611 29.700 0.257 0.000 0.746 10 E HN 0.096 nan 8.360 nan 0.000 0.452 11 V N 1.164 121.168 119.914 0.149 0.000 2.392 11 V HA -0.274 3.815 4.120 -0.052 0.000 0.249 11 V C 2.443 178.586 176.094 0.082 0.000 1.059 11 V CA 1.782 64.196 62.300 0.189 0.000 1.051 11 V CB -1.118 30.836 31.823 0.219 0.000 0.658 11 V HN 0.478 nan 8.190 nan 0.000 0.455 12 A N 0.016 122.850 122.820 0.024 0.000 1.978 12 A HA -0.262 4.027 4.320 -0.052 0.000 0.220 12 A C 2.219 179.724 177.584 -0.131 0.000 1.170 12 A CA 1.938 53.958 52.037 -0.027 0.000 0.636 12 A CB -0.458 18.531 19.000 -0.018 0.000 0.810 12 A HN 0.613 nan 8.150 nan 0.000 0.448 13 K N -0.460 119.786 120.400 -0.257 0.000 2.362 13 K HA -0.074 4.215 4.320 -0.052 0.000 0.200 13 K C -0.071 176.137 176.600 -0.653 0.000 1.046 13 K CA 0.740 56.759 56.287 -0.448 0.000 0.952 13 K CB -0.130 32.045 32.500 -0.542 0.000 0.753 13 K HN 0.627 nan 8.250 nan 0.000 0.466 14 H N 1.437 120.254 119.070 -0.422 0.000 2.652 14 H HA 0.080 4.606 4.556 -0.050 0.000 0.233 14 H C -0.168 175.013 175.328 -0.245 0.000 1.762 14 H CA 0.058 55.800 56.048 -0.509 0.000 1.285 14 H CB -0.664 28.400 29.762 -1.164 0.000 1.668 14 H HN 0.419 nan 8.280 nan 0.000 0.550 15 N N -0.083 118.537 118.700 -0.133 0.000 2.416 15 N HA 0.019 4.728 4.740 -0.052 0.000 0.267 15 N C -0.272 175.198 175.510 -0.066 0.000 1.294 15 N CA -0.401 52.611 53.050 -0.062 0.000 0.891 15 N CB 0.791 39.243 38.487 -0.058 0.000 1.238 15 N HN 0.187 nan 8.380 nan 0.000 0.508 16 T N -3.535 110.967 114.554 -0.087 0.000 2.907 16 T HA 0.135 4.454 4.350 -0.052 0.000 0.290 16 T C 1.123 175.718 174.700 -0.175 0.000 1.066 16 T CA -0.738 61.290 62.100 -0.120 0.000 1.012 16 T CB 1.845 70.639 68.868 -0.122 0.000 1.184 16 T HN 0.243 nan 8.240 nan 0.000 0.522 17 Q N 0.924 120.521 119.800 -0.338 0.000 2.291 17 Q HA -0.092 4.217 4.340 -0.052 0.000 0.206 17 Q C 1.008 176.805 176.000 -0.339 0.000 0.976 17 Q CA 1.302 56.707 55.803 -0.663 0.000 0.875 17 Q CB -0.371 27.584 28.738 -1.305 0.000 0.927 17 Q HN 0.565 nan 8.270 nan 0.000 0.450 18 N N 0.297 118.887 118.700 -0.183 0.000 2.236 18 N HA 0.028 4.737 4.740 -0.052 0.000 0.196 18 N C -0.813 174.692 175.510 -0.009 0.000 1.114 18 N CA 0.390 53.397 53.050 -0.071 0.000 0.859 18 N CB 0.801 39.253 38.487 -0.059 0.000 0.982 18 N HN 0.245 nan 8.380 nan 0.000 0.493 19 D N 0.736 121.127 120.400 -0.013 0.000 2.752 19 D HA 0.177 4.786 4.640 -0.052 0.000 0.242 19 D C -1.476 174.843 176.300 0.031 0.000 1.295 19 D CA -0.152 53.866 54.000 0.031 0.000 0.846 19 D CB 0.007 40.790 40.800 -0.028 0.000 1.454 19 D HN -0.070 nan 8.370 nan 0.000 0.535 20 L N 2.871 124.185 121.223 0.151 0.000 2.318 20 L HA 0.589 4.898 4.340 -0.052 0.000 0.277 20 L C -1.218 175.903 176.870 0.418 0.000 1.008 20 L CA -0.606 54.351 54.840 0.195 0.000 0.846 20 L CB 0.525 42.674 42.059 0.151 0.000 1.220 20 L HN 0.137 nan 8.230 nan 0.000 0.423 21 W N 5.626 126.949 121.300 0.039 0.000 2.719 21 W HA 0.659 5.290 4.660 -0.047 0.000 0.352 21 W C -0.296 176.238 176.519 0.026 0.000 1.085 21 W CA -1.197 56.143 57.345 -0.009 0.000 1.187 21 W CB 1.641 31.031 29.460 -0.116 0.000 1.417 21 W HN 0.259 nan 8.180 nan 0.000 0.557 22 I N -0.577 120.152 120.570 0.266 0.000 2.994 22 I HA 0.637 4.776 4.170 -0.052 0.000 0.306 22 I C -1.227 175.006 176.117 0.193 0.000 1.195 22 I CA -1.505 59.906 61.300 0.187 0.000 1.001 22 I CB 1.787 39.858 38.000 0.119 0.000 1.244 22 I HN 0.246 nan 8.210 nan 0.000 0.437 23 I N 3.427 124.100 120.570 0.171 0.000 2.377 23 I HA 0.434 4.573 4.170 -0.052 0.000 0.293 23 I C -1.538 174.698 176.117 0.198 0.000 0.987 23 I CA -0.725 60.683 61.300 0.181 0.000 1.185 23 I CB 1.707 39.782 38.000 0.126 0.000 1.341 23 I HN 0.653 nan 8.210 nan 0.000 0.455 24 Y N 5.957 126.316 120.300 0.099 0.000 2.331 24 Y HA 0.235 4.769 4.550 -0.028 0.000 0.326 24 Y C -0.021 175.912 175.900 0.056 0.000 1.020 24 Y CA -0.900 57.213 58.100 0.022 0.000 1.136 24 Y CB 0.933 39.319 38.460 -0.123 0.000 1.157 24 Y HN 0.688 nan 8.280 nan 0.000 0.444 25 D N 4.815 124.928 120.400 -0.478 0.000 2.689 25 D HA -0.183 4.426 4.640 -0.052 0.000 0.237 25 D C 1.086 177.337 176.300 -0.081 0.000 1.148 25 D CA 2.218 56.016 54.000 -0.338 0.000 0.656 25 D CB -1.123 39.407 40.800 -0.450 0.000 1.050 25 D HN 1.458 nan 8.370 nan 0.000 0.426 26 G N -0.244 108.540 108.800 -0.027 0.000 2.168 26 G HA2 -0.341 3.588 3.960 -0.052 0.000 0.263 26 G HA3 -0.341 3.588 3.960 -0.052 0.000 0.263 26 G C 0.136 175.073 174.900 0.061 0.000 0.977 26 G CA 0.709 45.822 45.100 0.022 0.000 0.659 26 G HN 0.587 nan 8.290 nan 0.000 0.533 27 E N -0.691 119.577 120.200 0.114 0.000 2.202 27 E HA 0.576 4.895 4.350 -0.052 0.000 0.272 27 E C -0.249 176.418 176.600 0.112 0.000 0.951 27 E CA -0.936 55.526 56.400 0.104 0.000 0.813 27 E CB 2.477 32.297 29.700 0.201 0.000 1.151 27 E HN 0.084 nan 8.360 nan 0.000 0.398 28 V N 3.472 123.349 119.914 -0.061 0.000 2.370 28 V HA 0.198 4.287 4.120 -0.052 0.000 0.279 28 V C -0.339 175.530 176.094 -0.375 0.000 1.029 28 V CA -0.560 61.670 62.300 -0.116 0.000 0.870 28 V CB 0.687 32.408 31.823 -0.170 0.000 0.984 28 V HN 0.618 nan 8.190 nan 0.000 0.451 29 H N 2.615 121.566 119.070 -0.198 0.000 2.489 29 H HA 0.314 4.841 4.556 -0.048 0.000 0.343 29 H C -1.051 174.088 175.328 -0.316 0.000 1.086 29 H CA -0.697 55.210 56.048 -0.236 0.000 1.198 29 H CB 2.492 32.173 29.762 -0.134 0.000 1.490 29 H HN 0.608 nan 8.280 nan 0.000 0.504 30 D N 4.032 124.243 120.400 -0.315 0.000 2.380 30 D HA 0.058 4.667 4.640 -0.052 0.000 0.230 30 D C 0.575 176.881 176.300 0.010 0.000 1.154 30 D CA -0.395 53.447 54.000 -0.265 0.000 0.859 30 D CB 0.716 41.299 40.800 -0.361 0.000 1.045 30 D HN 0.348 nan 8.370 nan 0.000 0.495 31 M N 2.560 122.240 119.600 0.132 0.000 2.453 31 M HA 0.043 4.492 4.480 -0.052 0.000 0.239 31 M C 1.537 177.987 176.300 0.250 0.000 1.151 31 M CA 0.012 55.419 55.300 0.180 0.000 0.989 31 M CB -0.763 31.953 32.600 0.192 0.000 1.548 31 M HN 0.217 nan 8.290 nan 0.000 0.479 32 T N 1.101 115.788 114.554 0.222 0.000 2.653 32 T HA -0.151 4.168 4.350 -0.052 0.000 0.268 32 T C 1.966 176.788 174.700 0.204 0.000 1.035 32 T CA 2.253 64.473 62.100 0.200 0.000 1.154 32 T CB -0.127 68.846 68.868 0.173 0.000 0.862 32 T HN 0.414 nan 8.240 nan 0.000 0.441 33 S N 0.461 116.273 115.700 0.187 0.000 2.474 33 S HA 0.046 4.485 4.470 -0.052 0.000 0.235 33 S C 1.426 176.167 174.600 0.235 0.000 0.997 33 S CA 0.370 58.676 58.200 0.177 0.000 0.949 33 S CB -0.330 62.952 63.200 0.136 0.000 0.766 33 S HN 0.515 nan 8.310 nan 0.000 0.517 34 F N 0.815 120.825 119.950 0.100 0.000 2.664 34 F HA 0.180 4.688 4.527 -0.031 0.000 0.296 34 F C 1.648 177.519 175.800 0.119 0.000 1.125 34 F CA -0.556 57.496 58.000 0.086 0.000 1.444 34 F CB -0.372 38.659 39.000 0.051 0.000 1.114 34 F HN 0.176 nan 8.300 nan 0.000 0.576 35 Y N 1.746 122.044 120.300 -0.003 0.000 2.040 35 Y HA -0.351 4.168 4.550 -0.052 0.000 0.275 35 Y C 2.274 178.091 175.900 -0.139 0.000 1.171 35 Y CA 2.536 60.593 58.100 -0.071 0.000 1.123 35 Y CB -0.530 37.934 38.460 0.006 0.000 0.963 35 Y HN 0.001 nan 8.280 nan 0.000 0.493 36 K N -0.131 120.191 120.400 -0.131 0.000 2.147 36 K HA -0.195 4.094 4.320 -0.052 0.000 0.205 36 K C 1.743 178.174 176.600 -0.283 0.000 1.049 36 K CA 1.722 57.889 56.287 -0.201 0.000 0.936 36 K CB -0.240 32.254 32.500 -0.010 0.000 0.722 36 K HN 0.705 nan 8.250 nan 0.000 0.446 37 E N 0.119 120.110 120.200 -0.347 0.000 2.472 37 E HA -0.061 4.258 4.350 -0.052 0.000 0.196 37 E C 0.244 176.515 176.600 -0.549 0.000 1.033 37 E CA -0.151 56.039 56.400 -0.349 0.000 0.886 37 E CB -0.187 29.402 29.700 -0.184 0.000 0.944 37 E HN 0.298 nan 8.360 nan 0.000 0.492 38 H N 2.479 120.969 119.070 -0.967 0.000 3.187 38 H HA 0.014 4.535 4.556 -0.058 0.000 0.286 38 H C -1.572 173.556 175.328 -0.333 0.000 0.944 38 H CA -1.194 54.360 56.048 -0.822 0.000 1.429 38 H CB 1.082 30.473 29.762 -0.618 0.000 1.483 38 H HN -0.031 nan 8.280 nan 0.000 0.555 39 P HA -0.084 nan 4.420 nan 0.000 0.221 39 P C 1.260 178.251 177.300 -0.514 0.000 1.145 39 P CA 1.436 64.312 63.100 -0.373 0.000 0.795 39 P CB 0.110 31.708 31.700 -0.169 0.000 0.775 40 G N -1.840 106.307 108.800 -1.088 0.000 2.985 40 G HA2 0.356 4.285 3.960 -0.052 0.000 0.209 40 G HA3 0.356 4.285 3.960 -0.052 0.000 0.209 40 G C 0.822 175.539 174.900 -0.304 0.000 1.165 40 G CA 0.369 45.093 45.100 -0.626 0.000 0.776 40 G HN 0.529 nan 8.290 nan 0.000 0.541 41 G N 1.042 109.643 108.800 -0.332 0.000 2.593 41 G HA2 -0.308 3.621 3.960 -0.052 0.000 0.237 41 G HA3 -0.308 3.621 3.960 -0.052 0.000 0.237 41 G C 1.071 175.971 174.900 -0.000 0.000 1.312 41 G CA 0.460 45.474 45.100 -0.144 0.000 0.896 41 G HN 0.798 nan 8.290 nan 0.000 0.574 42 K N -0.211 120.174 120.400 -0.025 0.000 2.360 42 K HA -0.001 4.288 4.320 -0.052 0.000 0.201 42 K C 2.359 179.068 176.600 0.180 0.000 1.046 42 K CA 2.390 58.742 56.287 0.109 0.000 0.940 42 K CB -0.458 32.142 32.500 0.166 0.000 0.748 42 K HN 1.409 nan 8.250 nan 0.000 0.465 43 V N -0.558 119.447 119.914 0.152 0.000 3.026 43 V HA -0.159 3.930 4.120 -0.052 0.000 0.265 43 V C 2.069 178.254 176.094 0.152 0.000 1.121 43 V CA 1.292 63.680 62.300 0.146 0.000 1.142 43 V CB -0.940 30.960 31.823 0.129 0.000 0.730 43 V HN 0.431 nan 8.190 nan 0.000 0.503 44 I N -0.282 120.368 120.570 0.133 0.000 2.454 44 I HA -0.186 3.953 4.170 -0.052 0.000 0.254 44 I C 2.140 178.302 176.117 0.075 0.000 1.156 44 I CA 1.547 62.828 61.300 -0.031 0.000 1.433 44 I CB 0.053 37.853 38.000 -0.333 0.000 1.082 44 I HN 0.309 nan 8.210 nan 0.000 0.432 45 L N 0.821 122.129 121.223 0.141 0.000 2.362 45 L HA -0.149 4.160 4.340 -0.052 0.000 0.219 45 L C 1.817 178.735 176.870 0.079 0.000 1.134 45 L CA 0.441 55.350 54.840 0.115 0.000 0.807 45 L CB -0.847 41.284 42.059 0.121 0.000 0.927 45 L HN 0.313 nan 8.230 nan 0.000 0.447 46 N N 0.163 118.912 118.700 0.082 0.000 2.364 46 N HA -0.131 4.578 4.740 -0.052 0.000 0.183 46 N C 1.208 176.755 175.510 0.062 0.000 1.022 46 N CA 1.055 54.145 53.050 0.067 0.000 0.883 46 N CB 0.030 38.560 38.487 0.071 0.000 0.965 46 N HN 0.201 nan 8.380 nan 0.000 0.438 47 K N -0.101 120.340 120.400 0.070 0.000 2.469 47 K HA 0.302 4.591 4.320 -0.052 0.000 0.204 47 K C -0.354 176.290 176.600 0.074 0.000 1.047 47 K CA -0.311 56.017 56.287 0.070 0.000 1.072 47 K CB 0.715 33.262 32.500 0.078 0.000 0.863 47 K HN -0.007 nan 8.250 nan 0.000 0.530 48 A N 0.452 123.314 122.820 0.070 0.000 2.524 48 A HA 0.410 4.699 4.320 -0.052 0.000 0.250 48 A C 1.261 178.883 177.584 0.064 0.000 1.078 48 A CA 1.143 53.226 52.037 0.076 0.000 0.761 48 A CB -0.394 18.638 19.000 0.054 0.000 1.012 48 A HN 0.557 nan 8.150 nan 0.000 0.500 49 G N 1.633 110.492 108.800 0.100 0.000 2.162 49 G HA2 -0.234 3.695 3.960 -0.052 0.000 0.260 49 G HA3 -0.234 3.695 3.960 -0.052 0.000 0.260 49 G C 0.106 175.058 174.900 0.087 0.000 0.976 49 G CA 0.966 46.118 45.100 0.088 0.000 0.655 49 G HN 1.019 nan 8.290 nan 0.000 0.533 50 Q N -0.845 119.010 119.800 0.091 0.000 2.633 50 Q HA 0.527 4.836 4.340 -0.052 0.000 0.292 50 Q C -1.059 174.994 176.000 0.089 0.000 1.089 50 Q CA -1.036 54.815 55.803 0.079 0.000 0.811 50 Q CB 1.151 29.924 28.738 0.059 0.000 1.472 50 Q HN 0.130 nan 8.270 nan 0.000 0.464 51 D N 0.030 120.473 120.400 0.072 0.000 2.317 51 D HA 0.294 4.903 4.640 -0.052 0.000 0.252 51 D C -0.801 175.541 176.300 0.070 0.000 1.174 51 D CA 0.161 54.202 54.000 0.068 0.000 0.866 51 D CB 1.359 42.185 40.800 0.043 0.000 1.127 51 D HN 0.648 nan 8.370 nan 0.000 0.467 52 A N 3.153 126.026 122.820 0.089 0.000 2.564 52 A HA 0.134 4.423 4.320 -0.052 0.000 0.279 52 A C 1.641 179.301 177.584 0.126 0.000 1.232 52 A CA -0.255 51.843 52.037 0.100 0.000 0.950 52 A CB 0.215 19.271 19.000 0.093 0.000 1.138 52 A HN 0.554 nan 8.150 nan 0.000 0.526 53 T N -0.052 114.546 114.554 0.074 0.000 2.607 53 T HA -0.196 4.123 4.350 -0.052 0.000 0.267 53 T C 2.239 176.970 174.700 0.052 0.000 1.049 53 T CA 2.187 64.283 62.100 -0.007 0.000 1.162 53 T CB -0.288 68.458 68.868 -0.204 0.000 0.863 53 T HN 0.526 nan 8.240 nan 0.000 0.424 54 S N 0.251 115.972 115.700 0.036 0.000 2.359 54 S HA -0.137 4.302 4.470 -0.052 0.000 0.224 54 S C 2.186 176.849 174.600 0.105 0.000 1.035 54 S CA 1.363 59.595 58.200 0.054 0.000 1.018 54 S CB -0.646 62.578 63.200 0.039 0.000 0.876 54 S HN 0.282 nan 8.310 nan 0.000 0.448 55 V N 1.864 121.856 119.914 0.129 0.000 2.287 55 V HA -0.157 3.932 4.120 -0.052 0.000 0.248 55 V C 2.363 178.660 176.094 0.338 0.000 1.053 55 V CA 1.986 64.406 62.300 0.201 0.000 1.027 55 V CB -0.608 31.335 31.823 0.201 0.000 0.646 55 V HN 0.501 nan 8.190 nan 0.000 0.447 56 L N -0.878 120.475 121.223 0.217 0.000 2.217 56 L HA -0.111 4.198 4.340 -0.052 0.000 0.211 56 L C 2.370 179.337 176.870 0.161 0.000 1.107 56 L CA 1.358 56.247 54.840 0.082 0.000 0.783 56 L CB -0.408 41.646 42.059 -0.008 0.000 0.919 56 L HN 0.294 nan 8.230 nan 0.000 0.442 57 K N -1.043 119.471 120.400 0.190 0.000 2.323 57 K HA 0.024 4.313 4.320 -0.052 0.000 0.197 57 K C 1.764 178.435 176.600 0.118 0.000 1.043 57 K CA 1.312 57.688 56.287 0.149 0.000 0.997 57 K CB 0.355 32.926 32.500 0.118 0.000 0.807 57 K HN 0.357 nan 8.250 nan 0.000 0.497 58 T N -1.974 112.654 114.554 0.123 0.000 2.954 58 T HA 0.149 4.468 4.350 -0.052 0.000 0.252 58 T C 0.423 175.166 174.700 0.072 0.000 0.983 58 T CA -0.457 61.694 62.100 0.085 0.000 0.941 58 T CB 0.008 68.912 68.868 0.060 0.000 1.141 58 T HN -0.099 nan 8.240 nan 0.000 0.500 59 L N 2.760 124.037 121.223 0.091 0.000 2.499 59 L HA 0.579 4.888 4.340 -0.052 0.000 0.273 59 L C 1.751 178.604 176.870 -0.029 0.000 1.195 59 L CA 0.277 55.110 54.840 -0.011 0.000 0.882 59 L CB 0.122 42.093 42.059 -0.148 0.000 1.133 59 L HN 0.314 nan 8.230 nan 0.000 0.483 60 A N 6.482 129.279 122.820 -0.039 0.000 1.881 60 A HA -0.195 4.094 4.320 -0.052 0.000 0.219 60 A C -0.471 177.098 177.584 -0.025 0.000 1.215 60 A CA 2.307 54.329 52.037 -0.024 0.000 0.648 60 A CB -2.192 16.791 19.000 -0.028 0.000 0.832 60 A HN 0.867 nan 8.150 nan 0.000 0.455 61 P HA -0.134 nan 4.420 nan 0.000 0.216 61 P C 0.924 178.259 177.300 0.058 0.000 1.150 61 P CA 1.609 64.681 63.100 -0.047 0.000 0.837 61 P CB -0.282 31.348 31.700 -0.116 0.000 0.786 62 H N -1.632 117.462 119.070 0.040 0.000 2.423 62 H HA -0.040 4.488 4.556 -0.048 0.000 0.297 62 H C 1.728 177.070 175.328 0.024 0.000 1.075 62 H CA 0.362 56.434 56.048 0.040 0.000 1.342 62 H CB -0.159 29.634 29.762 0.052 0.000 1.395 62 H HN -0.064 nan 8.280 nan 0.000 0.530 63 V N 0.835 120.833 119.914 0.140 0.000 2.346 63 V HA -0.184 3.905 4.120 -0.052 0.000 0.244 63 V C 2.314 178.441 176.094 0.055 0.000 1.037 63 V CA 1.553 63.901 62.300 0.081 0.000 1.029 63 V CB -0.231 31.627 31.823 0.058 0.000 0.663 63 V HN 0.205 nan 8.190 nan 0.000 0.454 64 K N 1.539 121.967 120.400 0.047 0.000 2.103 64 K HA -0.057 4.232 4.320 -0.052 0.000 0.207 64 K C 1.377 177.998 176.600 0.034 0.000 1.048 64 K CA 1.714 58.019 56.287 0.031 0.000 0.930 64 K CB -0.392 32.120 32.500 0.021 0.000 0.716 64 K HN 0.440 nan 8.250 nan 0.000 0.444 65 A N -0.723 122.129 122.820 0.052 0.000 2.827 65 A HA 0.575 4.864 4.320 -0.052 0.000 0.300 65 A C 1.340 178.944 177.584 0.034 0.000 1.237 65 A CA 0.394 52.458 52.037 0.046 0.000 0.964 65 A CB -0.274 18.765 19.000 0.065 0.000 1.143 65 A HN 0.275 nan 8.150 nan 0.000 0.554 66 A N 1.130 123.966 122.820 0.027 0.000 1.986 66 A HA -0.216 4.073 4.320 -0.052 0.000 0.220 66 A C 1.831 179.399 177.584 -0.027 0.000 1.171 66 A CA 1.975 54.014 52.037 0.003 0.000 0.640 66 A CB -0.380 18.628 19.000 0.013 0.000 0.811 66 A HN 0.690 nan 8.150 nan 0.000 0.451 67 D N 0.195 120.585 120.400 -0.016 0.000 2.097 67 D HA -0.128 4.481 4.640 -0.052 0.000 0.195 67 D C 1.805 178.078 176.300 -0.045 0.000 0.989 67 D CA 1.711 55.695 54.000 -0.027 0.000 0.827 67 D CB -1.109 39.683 40.800 -0.014 0.000 0.966 67 D HN 0.274 nan 8.370 nan 0.000 0.456 68 V N 0.903 120.799 119.914 -0.031 0.000 2.358 68 V HA -0.193 3.896 4.120 -0.052 0.000 0.246 68 V C 2.963 178.992 176.094 -0.109 0.000 1.047 68 V CA 1.154 63.429 62.300 -0.041 0.000 1.035 68 V CB -0.455 31.376 31.823 0.013 0.000 0.658 68 V HN 0.094 nan 8.190 nan 0.000 0.452 69 V N -0.370 119.476 119.914 -0.114 0.000 2.287 69 V HA -0.298 3.791 4.120 -0.052 0.000 0.248 69 V C 2.531 178.448 176.094 -0.296 0.000 1.053 69 V CA 2.066 64.232 62.300 -0.223 0.000 1.027 69 V CB -0.597 31.104 31.823 -0.204 0.000 0.646 69 V HN 0.411 nan 8.190 nan 0.000 0.447 70 M N -0.404 119.062 119.600 -0.222 0.000 2.229 70 M HA -0.129 4.320 4.480 -0.052 0.000 0.264 70 M C 2.125 178.309 176.300 -0.193 0.000 1.063 70 M CA 1.560 56.722 55.300 -0.229 0.000 1.114 70 M CB -1.228 31.289 32.600 -0.139 0.000 1.387 70 M HN 0.359 nan 8.290 nan 0.000 0.420 71 K N 0.304 120.613 120.400 -0.153 0.000 2.026 71 K HA -0.165 4.124 4.320 -0.052 0.000 0.208 71 K C 2.072 178.573 176.600 -0.165 0.000 1.048 71 K CA 1.111 57.324 56.287 -0.123 0.000 0.929 71 K CB 0.151 32.599 32.500 -0.088 0.000 0.713 71 K HN -0.018 nan 8.250 nan 0.000 0.439 72 K N 0.966 121.218 120.400 -0.247 0.000 2.097 72 K HA -0.094 4.195 4.320 -0.052 0.000 0.206 72 K C 2.145 178.558 176.600 -0.312 0.000 1.049 72 K CA 1.083 57.165 56.287 -0.342 0.000 0.933 72 K CB -0.323 31.798 32.500 -0.632 0.000 0.717 72 K HN 0.248 nan 8.250 nan 0.000 0.442 73 L N 0.926 121.930 121.223 -0.365 0.000 2.046 73 L HA -0.165 4.144 4.340 -0.052 0.000 0.208 73 L C 2.091 178.921 176.870 -0.067 0.000 1.077 73 L CA 1.125 55.728 54.840 -0.394 0.000 0.747 73 L CB -0.300 41.354 42.059 -0.675 0.000 0.896 73 L HN -0.002 nan 8.230 nan 0.000 0.432 74 K N 0.213 120.558 120.400 -0.092 0.000 2.515 74 K HA -0.112 4.177 4.320 -0.052 0.000 0.196 74 K C 1.642 178.224 176.600 -0.030 0.000 1.038 74 K CA 0.935 57.205 56.287 -0.029 0.000 0.967 74 K CB -0.057 32.415 32.500 -0.047 0.000 0.780 74 K HN 0.527 nan 8.250 nan 0.000 0.483 75 Q N -0.717 119.054 119.800 -0.048 0.000 2.319 75 Q HA 0.029 4.338 4.340 -0.052 0.000 0.209 75 Q C 0.813 176.789 176.000 -0.040 0.000 0.884 75 Q CA 0.630 56.405 55.803 -0.046 0.000 0.938 75 Q CB 0.813 29.517 28.738 -0.057 0.000 1.098 75 Q HN 0.282 nan 8.270 nan 0.000 0.517 76 T N -3.855 110.696 114.554 -0.005 0.000 3.091 76 T HA 0.178 4.497 4.350 -0.052 0.000 0.277 76 T C 0.363 174.987 174.700 -0.127 0.000 0.996 76 T CA -0.457 61.637 62.100 -0.011 0.000 0.897 76 T CB -0.118 68.768 68.868 0.031 0.000 1.109 76 T HN 0.096 nan 8.240 nan 0.000 0.534 77 c N 3.349 121.802 118.600 -0.245 0.000 2.627 77 c HA 0.541 5.080 4.570 -0.052 0.000 0.404 77 c C 1.834 175.709 174.090 -0.358 0.000 1.340 77 c CA -0.859 55.116 56.329 -0.590 0.000 1.758 77 c CB -1.597 40.610 42.510 -0.505 0.000 2.501 77 c HN 0.737 nan 8.230 nan 0.000 0.588 78 I N 3.957 124.289 120.570 -0.395 0.000 4.057 78 I HA 0.522 4.661 4.170 -0.052 0.000 0.334 78 I C 0.815 176.846 176.117 -0.144 0.000 1.308 78 I CA 0.443 61.580 61.300 -0.272 0.000 1.125 78 I CB -0.189 37.576 38.000 -0.392 0.000 1.034 78 I HN 0.707 nan 8.210 nan 0.000 0.401 79 G N 0.977 109.691 108.800 -0.144 0.000 2.335 79 G HA2 0.391 4.320 3.960 -0.052 0.000 0.291 79 G HA3 0.391 4.320 3.960 -0.052 0.000 0.291 79 G C -1.895 172.996 174.900 -0.016 0.000 1.261 79 G CA -0.850 44.230 45.100 -0.032 0.000 0.871 79 G HN 0.068 nan 8.290 nan 0.000 0.491 80 K N -0.738 119.686 120.400 0.041 0.000 2.443 80 K HA 0.658 4.947 4.320 -0.052 0.000 0.251 80 K C -0.766 175.896 176.600 0.104 0.000 0.972 80 K CA -0.842 55.475 56.287 0.049 0.000 0.833 80 K CB 3.024 35.532 32.500 0.012 0.000 1.317 80 K HN 0.331 nan 8.250 nan 0.000 0.441 81 V N 2.772 122.745 119.914 0.098 0.000 2.614 81 V HA 0.128 4.217 4.120 -0.052 0.000 0.291 81 V C 0.195 176.332 176.094 0.073 0.000 1.049 81 V CA -0.062 62.306 62.300 0.112 0.000 1.038 81 V CB 0.521 32.400 31.823 0.094 0.000 0.980 81 V HN 0.766 nan 8.190 nan 0.000 0.481 82 K N 0.000 120.446 120.400 0.076 0.000 2.780 82 K HA 0.000 4.289 4.320 -0.052 0.000 0.191 82 K CA 0.000 56.314 56.287 0.046 0.000 0.838 82 K CB 0.000 32.518 32.500 0.031 0.000 1.064 82 K HN 0.000 nan 8.250 nan 0.000 0.543