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 3bog_1_A DATA FIRST_RESID 1 DATA SEQUENCE cKGADGAHGV XGcPGTAGAA GSVGGPGcDG GHGGNGGNGN PGcAGGVGGA DATA SEQUENCE GGASGGTGVG GRGGKGGSGT PKGADGAPGA P 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 0.000 174.071 174.090 -0.031 0.000 1.270 1 c CA 0.000 56.318 56.329 -0.019 0.000 1.963 1 c CB 0.000 42.499 42.510 -0.018 0.000 2.134 2 K N 0.731 121.105 120.400 -0.042 0.000 2.551 2 K HA 0.633 4.954 4.320 0.001 0.000 0.269 2 K C 0.189 176.746 176.600 -0.071 0.000 0.949 2 K CA 0.242 56.487 56.287 -0.070 0.000 0.849 2 K CB 2.027 34.468 32.500 -0.098 0.000 1.411 2 K HN 1.612 nan 8.250 nan 0.000 0.432 3 G N 0.923 109.673 108.800 -0.083 0.000 2.636 3 G HA2 0.404 4.365 3.960 0.001 0.000 0.246 3 G HA3 0.404 4.365 3.960 0.001 0.000 0.246 3 G C -0.235 174.616 174.900 -0.081 0.000 1.216 3 G CA -0.150 44.907 45.100 -0.072 0.000 0.854 3 G HN 0.721 nan 8.290 nan 0.000 0.572 4 A N 0.832 123.616 122.820 -0.059 0.000 2.520 4 A HA 0.350 4.671 4.320 0.001 0.000 0.235 4 A C 0.287 177.832 177.584 -0.065 0.000 1.065 4 A CA -0.169 51.835 52.037 -0.055 0.000 0.764 4 A CB 0.131 19.106 19.000 -0.041 0.000 1.002 4 A HN 0.622 nan 8.150 nan 0.000 0.502 5 D N 0.851 121.215 120.400 -0.060 0.000 2.339 5 D HA 0.427 5.068 4.640 0.001 0.000 0.245 5 D C 0.789 177.046 176.300 -0.071 0.000 1.115 5 D CA 0.643 54.611 54.000 -0.055 0.000 0.917 5 D CB 0.939 41.719 40.800 -0.033 0.000 1.192 5 D HN 0.690 nan 8.370 nan 0.000 0.428 6 G N -0.300 108.461 108.800 -0.065 0.000 2.483 6 G HA2 0.428 4.389 3.960 0.001 0.000 0.248 6 G HA3 0.428 4.389 3.960 0.001 0.000 0.248 6 G C 0.020 174.836 174.900 -0.140 0.000 1.248 6 G CA -0.409 44.649 45.100 -0.071 0.000 0.838 6 G HN 0.540 nan 8.290 nan 0.000 0.566 7 A N 2.223 124.981 122.820 -0.105 0.000 2.520 7 A HA 0.282 4.603 4.320 0.001 0.000 0.245 7 A C 0.524 178.050 177.584 -0.095 0.000 1.072 7 A CA -0.260 51.706 52.037 -0.117 0.000 0.761 7 A CB -0.096 18.879 19.000 -0.042 0.000 1.004 7 A HN 0.744 nan 8.150 nan 0.000 0.499 8 H N 1.295 120.374 119.070 0.014 0.000 2.928 8 H HA 0.216 4.772 4.556 0.001 0.000 0.338 8 H C 1.261 176.593 175.328 0.008 0.000 1.047 8 H CA 0.970 57.024 56.048 0.011 0.000 1.435 8 H CB 0.414 30.181 29.762 0.009 0.000 1.428 8 H HN 0.850 nan 8.280 nan 0.000 0.590 9 G N 1.220 110.105 108.800 0.143 0.000 2.667 9 G HA2 0.383 4.343 3.960 0.001 0.000 0.250 9 G HA3 0.383 4.343 3.960 0.001 0.000 0.250 9 G C 0.193 175.131 174.900 0.063 0.000 1.212 9 G CA 0.071 45.218 45.100 0.077 0.000 0.874 9 G HN 0.563 nan 8.290 nan 0.000 0.561 13 c N 3.005 121.607 118.600 0.004 0.000 3.287 13 c HA 0.692 5.263 4.570 0.001 0.000 0.260 13 c C -1.924 172.168 174.090 0.003 0.000 1.133 13 c CA -1.117 55.213 56.329 0.003 0.000 1.402 13 c CB -0.804 41.708 42.510 0.002 0.000 1.832 13 c HN 0.668 nan 8.230 nan 0.000 0.509 14 P HA 0.405 nan 4.420 nan 0.000 0.278 14 P C 0.360 177.663 177.300 0.006 0.000 1.266 14 P CA 0.175 63.277 63.100 0.004 0.000 0.807 14 P CB 0.703 32.406 31.700 0.005 0.000 1.094 15 G N 0.475 109.278 108.800 0.005 0.000 2.414 15 G HA2 0.333 4.294 3.960 0.001 0.000 0.236 15 G HA3 0.333 4.294 3.960 0.001 0.000 0.236 15 G C 0.354 175.261 174.900 0.011 0.000 1.293 15 G CA -0.087 45.018 45.100 0.008 0.000 0.869 15 G HN 0.759 nan 8.290 nan 0.000 0.556 16 T N -0.802 113.761 114.554 0.015 0.000 2.882 16 T HA 0.614 4.965 4.350 0.001 0.000 0.287 16 T C 0.613 175.326 174.700 0.022 0.000 1.014 16 T CA -0.052 62.058 62.100 0.017 0.000 1.049 16 T CB 1.498 70.377 68.868 0.019 0.000 1.001 16 T HN 1.120 nan 8.240 nan 0.000 0.525 17 A N 1.476 124.308 122.820 0.021 0.000 2.462 17 A HA 0.585 4.906 4.320 0.001 0.000 0.243 17 A C 1.055 178.659 177.584 0.033 0.000 1.076 17 A CA -0.224 51.827 52.037 0.024 0.000 0.773 17 A CB -0.611 18.400 19.000 0.018 0.000 1.010 17 A HN 1.293 nan 8.150 nan 0.000 0.493 18 G N 0.487 109.314 108.800 0.044 0.000 2.491 18 G HA2 0.536 4.497 3.960 0.001 0.000 0.242 18 G HA3 0.536 4.497 3.960 0.001 0.000 0.242 18 G C 0.384 175.303 174.900 0.031 0.000 1.266 18 G CA 0.286 45.419 45.100 0.055 0.000 0.844 18 G HN 1.433 nan 8.290 nan 0.000 0.571 19 A N 1.106 123.936 122.820 0.016 0.000 2.340 19 A HA 0.727 5.048 4.320 0.001 0.000 0.268 19 A C 0.911 178.497 177.584 0.003 0.000 1.100 19 A CA 0.189 52.228 52.037 0.003 0.000 0.803 19 A CB 0.467 19.461 19.000 -0.011 0.000 1.043 19 A HN 1.852 nan 8.150 nan 0.000 0.488 20 A N 1.309 124.131 122.820 0.003 0.000 2.498 20 A HA 0.502 4.823 4.320 0.001 0.000 0.239 20 A C 0.988 178.569 177.584 -0.004 0.000 1.068 20 A CA 0.316 52.356 52.037 0.005 0.000 0.766 20 A CB -0.363 18.639 19.000 0.003 0.000 1.003 20 A HN 1.769 nan 8.150 nan 0.000 0.497 21 G N 1.136 109.936 108.800 0.000 0.000 2.544 21 G HA2 0.426 4.386 3.960 0.001 0.000 0.242 21 G HA3 0.426 4.386 3.960 0.001 0.000 0.242 21 G C 0.564 175.448 174.900 -0.027 0.000 1.247 21 G CA 0.364 45.454 45.100 -0.016 0.000 0.840 21 G HN 1.507 nan 8.290 nan 0.000 0.578 22 S N 0.102 115.778 115.700 -0.039 0.000 2.585 22 S HA 0.269 4.740 4.470 0.001 0.000 0.273 22 S C 0.455 175.031 174.600 -0.039 0.000 1.339 22 S CA -0.746 57.432 58.200 -0.036 0.000 1.028 22 S CB 1.631 64.809 63.200 -0.037 0.000 0.906 22 S HN 0.800 nan 8.310 nan 0.000 0.528 23 V N 2.677 122.573 119.914 -0.030 0.000 2.872 23 V HA 0.429 4.550 4.120 0.001 0.000 0.307 23 V C 1.287 177.360 176.094 -0.035 0.000 1.072 23 V CA 0.491 62.774 62.300 -0.029 0.000 1.148 23 V CB 0.182 31.993 31.823 -0.020 0.000 0.954 23 V HN 1.178 nan 8.190 nan 0.000 0.490 24 G N 4.607 113.384 108.800 -0.038 0.000 2.432 24 G HA2 0.414 4.375 3.960 0.001 0.000 0.239 24 G HA3 0.414 4.375 3.960 0.001 0.000 0.239 24 G C 0.495 175.379 174.900 -0.027 0.000 1.291 24 G CA 0.124 45.201 45.100 -0.038 0.000 0.863 24 G HN 1.317 nan 8.290 nan 0.000 0.560 25 G N 1.736 110.521 108.800 -0.026 0.000 2.699 25 G HA2 0.408 4.369 3.960 0.001 0.000 0.246 25 G HA3 0.408 4.369 3.960 0.001 0.000 0.246 25 G C -2.132 172.758 174.900 -0.017 0.000 1.219 25 G CA -0.773 44.316 45.100 -0.019 0.000 0.866 25 G HN 0.559 nan 8.290 nan 0.000 0.572 26 P HA 0.109 nan 4.420 nan 0.000 0.260 26 P C 0.886 178.179 177.300 -0.011 0.000 1.185 26 P CA 1.469 64.562 63.100 -0.011 0.000 0.763 26 P CB 0.543 32.237 31.700 -0.009 0.000 0.776 27 G N 1.607 110.400 108.800 -0.011 0.000 2.176 27 G HA2 -0.222 3.738 3.960 0.001 0.000 0.253 27 G HA3 -0.222 3.738 3.960 0.001 0.000 0.253 27 G C 0.073 174.965 174.900 -0.013 0.000 0.979 27 G CA -0.083 45.011 45.100 -0.010 0.000 0.641 27 G HN 0.655 nan 8.290 nan 0.000 0.530 28 c N 0.794 119.384 118.600 -0.017 0.000 2.562 28 c HA 0.736 5.306 4.570 0.001 0.000 0.332 28 c C 0.227 174.300 174.090 -0.029 0.000 1.201 28 c CA -1.154 55.161 56.329 -0.023 0.000 1.803 28 c CB 1.567 44.060 42.510 -0.028 0.000 2.328 28 c HN 0.454 nan 8.230 nan 0.000 0.500 29 D N 0.528 120.905 120.400 -0.037 0.000 2.358 29 D HA 0.398 5.039 4.640 0.001 0.000 0.244 29 D C 0.484 176.741 176.300 -0.072 0.000 1.163 29 D CA 0.337 54.309 54.000 -0.047 0.000 0.945 29 D CB 0.509 41.278 40.800 -0.051 0.000 1.152 29 D HN 0.782 nan 8.370 nan 0.000 0.451 30 G N -0.933 107.822 108.800 -0.076 0.000 2.483 30 G HA2 0.454 4.414 3.960 0.001 0.000 0.248 30 G HA3 0.454 4.414 3.960 0.001 0.000 0.248 30 G C 0.451 175.242 174.900 -0.183 0.000 1.248 30 G CA -0.435 44.609 45.100 -0.093 0.000 0.838 30 G HN 0.390 nan 8.290 nan 0.000 0.566 31 G N 0.018 108.719 108.800 -0.165 0.000 2.539 31 G HA2 0.427 4.387 3.960 0.001 0.000 0.258 31 G HA3 0.427 4.387 3.960 0.001 0.000 0.258 31 G C -0.152 174.622 174.900 -0.209 0.000 1.202 31 G CA -0.534 44.427 45.100 -0.232 0.000 0.851 31 G HN 0.634 nan 8.290 nan 0.000 0.556 32 H N -0.150 118.911 119.070 -0.014 0.000 2.562 32 H HA 0.333 4.889 4.556 0.000 0.000 0.352 32 H C 1.091 176.409 175.328 -0.016 0.000 1.125 32 H CA 0.171 56.215 56.048 -0.006 0.000 1.379 32 H CB 1.021 30.787 29.762 0.006 0.000 1.464 32 H HN 0.608 nan 8.280 nan 0.000 0.563 33 G N 0.698 109.579 108.800 0.134 0.000 2.527 33 G HA2 0.324 4.284 3.960 0.001 0.000 0.248 33 G HA3 0.324 4.284 3.960 0.001 0.000 0.248 33 G C 0.521 175.464 174.900 0.070 0.000 1.231 33 G CA -0.072 45.070 45.100 0.071 0.000 0.838 33 G HN 0.680 nan 8.290 nan 0.000 0.570 34 G N 0.798 109.617 108.800 0.031 0.000 2.544 34 G HA2 0.288 4.249 3.960 0.001 0.000 0.242 34 G HA3 0.288 4.249 3.960 0.001 0.000 0.242 34 G C 0.241 175.268 174.900 0.212 0.000 1.247 34 G CA -0.572 44.570 45.100 0.070 0.000 0.840 34 G HN 0.598 nan 8.290 nan 0.000 0.578 35 N N -0.258 118.707 118.700 0.442 0.000 2.444 35 N HA 0.264 5.005 4.740 0.001 0.000 0.255 35 N C 0.771 176.349 175.510 0.112 0.000 1.255 35 N CA 0.198 53.352 53.050 0.174 0.000 0.933 35 N CB 1.040 39.527 38.487 0.001 0.000 1.143 35 N HN 0.604 nan 8.380 nan 0.000 0.453 36 G N -1.178 107.653 108.800 0.051 0.000 2.444 36 G HA2 0.445 4.405 3.960 0.001 0.000 0.268 36 G HA3 0.445 4.405 3.960 0.001 0.000 0.268 36 G C 0.427 175.339 174.900 0.020 0.000 1.203 36 G CA -0.546 44.576 45.100 0.035 0.000 0.835 36 G HN 0.493 nan 8.290 nan 0.000 0.543 37 G N 0.785 109.597 108.800 0.021 0.000 2.527 37 G HA2 0.316 4.277 3.960 0.001 0.000 0.248 37 G HA3 0.316 4.277 3.960 0.001 0.000 0.248 37 G C 0.062 174.963 174.900 0.002 0.000 1.231 37 G CA -0.560 44.547 45.100 0.011 0.000 0.838 37 G HN 0.554 nan 8.290 nan 0.000 0.570 38 N N -0.270 118.428 118.700 -0.005 0.000 2.530 38 N HA 0.378 5.119 4.740 0.001 0.000 0.277 38 N C 0.615 176.124 175.510 -0.003 0.000 1.168 38 N CA -0.011 53.035 53.050 -0.006 0.000 0.979 38 N CB 1.546 40.026 38.487 -0.012 0.000 1.141 38 N HN 0.601 nan 8.380 nan 0.000 0.459 39 G N 1.142 109.941 108.800 -0.002 0.000 2.395 39 G HA2 0.129 4.090 3.960 0.001 0.000 0.283 39 G HA3 0.129 4.090 3.960 0.001 0.000 0.283 39 G C 0.342 175.241 174.900 -0.002 0.000 1.178 39 G CA -0.454 44.645 45.100 -0.001 0.000 0.837 39 G HN 0.439 nan 8.290 nan 0.000 0.518 40 N N 0.964 119.663 118.700 -0.001 0.000 2.326 40 N HA 0.184 4.925 4.740 0.001 0.000 0.239 40 N C -2.337 173.172 175.510 -0.001 0.000 1.301 40 N CA -0.978 52.071 53.050 -0.001 0.000 0.909 40 N CB 0.422 38.909 38.487 -0.000 0.000 1.156 40 N HN 0.171 nan 8.380 nan 0.000 0.462 41 P HA 0.043 nan 4.420 nan 0.000 0.262 41 P C 0.641 177.940 177.300 -0.001 0.000 1.182 41 P CA 0.797 63.896 63.100 -0.001 0.000 0.761 41 P CB 0.192 31.891 31.700 -0.001 0.000 0.795 42 G N 1.315 110.115 108.800 -0.001 0.000 2.176 42 G HA2 -0.241 3.719 3.960 0.001 0.000 0.253 42 G HA3 -0.241 3.719 3.960 0.001 0.000 0.253 42 G C 0.083 174.983 174.900 0.000 0.000 0.979 42 G CA -0.052 45.048 45.100 -0.000 0.000 0.641 42 G HN 0.662 nan 8.290 nan 0.000 0.530 43 c N 1.103 119.703 118.600 0.000 0.000 2.411 43 c HA 0.892 5.462 4.570 0.001 0.000 0.330 43 c C 1.094 175.185 174.090 0.001 0.000 1.224 43 c CA -0.324 56.006 56.329 0.001 0.000 1.770 43 c CB 1.063 43.574 42.510 0.001 0.000 2.297 43 c HN 1.131 nan 8.230 nan 0.000 0.507 44 A N 1.858 124.679 122.820 0.001 0.000 2.425 44 A HA 0.561 4.882 4.320 0.001 0.000 0.242 44 A C 0.694 178.279 177.584 0.002 0.000 1.077 44 A CA 0.368 52.406 52.037 0.002 0.000 0.781 44 A CB -0.104 18.898 19.000 0.002 0.000 1.020 44 A HN 1.223 nan 8.150 nan 0.000 0.494 45 G N 0.023 108.824 108.800 0.002 0.000 2.507 45 G HA2 0.502 4.463 3.960 0.001 0.000 0.271 45 G HA3 0.502 4.463 3.960 0.001 0.000 0.271 45 G C 0.412 175.315 174.900 0.005 0.000 1.189 45 G CA 0.091 45.192 45.100 0.002 0.000 0.859 45 G HN 1.146 nan 8.290 nan 0.000 0.542 46 G N -1.113 107.691 108.800 0.008 0.000 2.476 46 G HA2 0.427 4.388 3.960 0.001 0.000 0.269 46 G HA3 0.427 4.388 3.960 0.001 0.000 0.269 46 G C 0.028 174.937 174.900 0.014 0.000 1.195 46 G CA -0.344 44.763 45.100 0.012 0.000 0.843 46 G HN 0.755 nan 8.290 nan 0.000 0.545 47 V N 1.312 121.235 119.914 0.015 0.000 2.811 47 V HA 0.513 4.634 4.120 0.001 0.000 0.302 47 V C 1.300 177.409 176.094 0.024 0.000 1.063 47 V CA 0.415 62.725 62.300 0.016 0.000 1.088 47 V CB 0.840 32.672 31.823 0.014 0.000 0.982 47 V HN 0.952 nan 8.190 nan 0.000 0.485 48 G N 4.260 113.076 108.800 0.026 0.000 2.491 48 G HA2 0.464 4.424 3.960 0.001 0.000 0.242 48 G HA3 0.464 4.424 3.960 0.001 0.000 0.242 48 G C 0.322 175.244 174.900 0.036 0.000 1.266 48 G CA 0.072 45.194 45.100 0.038 0.000 0.844 48 G HN 1.291 nan 8.290 nan 0.000 0.571 49 G N -0.274 108.552 108.800 0.044 0.000 2.527 49 G HA2 0.592 4.553 3.960 0.001 0.000 0.248 49 G HA3 0.592 4.553 3.960 0.001 0.000 0.248 49 G C 0.522 175.442 174.900 0.034 0.000 1.231 49 G CA 0.301 45.421 45.100 0.034 0.000 0.838 49 G HN 1.079 nan 8.290 nan 0.000 0.570 50 A N 0.694 123.530 122.820 0.026 0.000 2.462 50 A HA 0.593 4.914 4.320 0.001 0.000 0.243 50 A C 1.175 178.779 177.584 0.033 0.000 1.076 50 A CA 0.357 52.410 52.037 0.026 0.000 0.773 50 A CB 0.064 19.074 19.000 0.017 0.000 1.010 50 A HN 1.404 nan 8.150 nan 0.000 0.493 51 G N 0.836 109.661 108.800 0.043 0.000 2.554 51 G HA2 0.463 4.423 3.960 0.001 0.000 0.238 51 G HA3 0.463 4.423 3.960 0.001 0.000 0.238 51 G C 0.555 175.466 174.900 0.018 0.000 1.259 51 G CA 0.179 45.308 45.100 0.049 0.000 0.843 51 G HN 1.202 nan 8.290 nan 0.000 0.582 52 G N -0.357 108.441 108.800 -0.003 0.000 2.467 52 G HA2 0.613 4.573 3.960 0.001 0.000 0.257 52 G HA3 0.613 4.573 3.960 0.001 0.000 0.257 52 G C 0.494 175.384 174.900 -0.016 0.000 1.227 52 G CA 0.318 45.407 45.100 -0.017 0.000 0.835 52 G HN 1.057 nan 8.290 nan 0.000 0.556 53 A N 1.505 124.318 122.820 -0.013 0.000 2.425 53 A HA 0.515 4.835 4.320 0.001 0.000 0.242 53 A C 1.104 178.677 177.584 -0.018 0.000 1.077 53 A CA 0.253 52.283 52.037 -0.011 0.000 0.781 53 A CB 0.349 19.344 19.000 -0.008 0.000 1.020 53 A HN 1.073 nan 8.150 nan 0.000 0.494 54 S N 0.261 115.951 115.700 -0.015 0.000 2.584 54 S HA 0.372 4.842 4.470 0.001 0.000 0.270 54 S C 1.170 175.760 174.600 -0.017 0.000 1.346 54 S CA 0.134 58.323 58.200 -0.018 0.000 1.018 54 S CB 0.490 63.683 63.200 -0.012 0.000 0.899 54 S HN 1.318 nan 8.310 nan 0.000 0.542 55 G N 0.439 109.228 108.800 -0.019 0.000 3.496 55 G HA2 0.464 4.425 3.960 0.001 0.000 0.273 55 G HA3 0.464 4.425 3.960 0.001 0.000 0.273 55 G C 0.900 175.793 174.900 -0.012 0.000 1.279 55 G CA 0.085 45.176 45.100 -0.015 0.000 1.041 55 G HN 1.565 nan 8.290 nan 0.000 0.539 56 G N -0.413 108.382 108.800 -0.009 0.000 2.211 56 G HA2 -0.285 3.676 3.960 0.001 0.000 0.201 56 G HA3 -0.285 3.676 3.960 0.001 0.000 0.201 56 G C 1.346 176.243 174.900 -0.006 0.000 0.997 56 G CA 0.865 45.960 45.100 -0.007 0.000 0.652 56 G HN 1.057 nan 8.290 nan 0.000 0.500 57 T N -1.599 112.951 114.554 -0.007 0.000 3.067 57 T HA 0.403 4.754 4.350 0.001 0.000 0.261 57 T C 2.453 177.151 174.700 -0.003 0.000 1.110 57 T CA 1.876 63.973 62.100 -0.005 0.000 1.113 57 T CB 0.122 68.985 68.868 -0.007 0.000 0.917 57 T HN 2.210 nan 8.240 nan 0.000 0.499 58 G N 0.446 109.245 108.800 -0.002 0.000 2.157 58 G HA2 -0.202 3.759 3.960 0.001 0.000 0.248 58 G HA3 -0.202 3.759 3.960 0.001 0.000 0.248 58 G C 0.046 174.947 174.900 0.003 0.000 0.979 58 G CA -0.056 45.044 45.100 0.001 0.000 0.650 58 G HN 0.786 nan 8.290 nan 0.000 0.529 59 V N 1.560 121.474 119.914 0.001 0.000 2.275 59 V HA 0.692 4.813 4.120 0.001 0.000 0.272 59 V C 1.106 177.199 176.094 -0.001 0.000 1.028 59 V CA -0.265 62.038 62.300 0.005 0.000 0.810 59 V CB 0.907 32.733 31.823 0.005 0.000 1.043 59 V HN 0.692 nan 8.190 nan 0.000 0.453 60 G N 3.027 111.832 108.800 0.007 0.000 2.539 60 G HA2 0.520 4.481 3.960 0.001 0.000 0.258 60 G HA3 0.520 4.481 3.960 0.001 0.000 0.258 60 G C 0.514 175.425 174.900 0.017 0.000 1.202 60 G CA 0.060 45.163 45.100 0.005 0.000 0.851 60 G HN 0.888 nan 8.290 nan 0.000 0.556 61 G N -0.475 108.326 108.800 0.002 0.000 2.606 61 G HA2 0.407 4.368 3.960 0.001 0.000 0.252 61 G HA3 0.407 4.368 3.960 0.001 0.000 0.252 61 G C 0.233 175.243 174.900 0.184 0.000 1.206 61 G CA -0.636 44.495 45.100 0.052 0.000 0.861 61 G HN 0.653 nan 8.290 nan 0.000 0.561 62 R N -0.332 120.410 120.500 0.403 0.000 2.539 62 R HA 0.351 4.691 4.340 0.001 0.000 0.275 62 R C 0.996 177.371 176.300 0.125 0.000 1.077 62 R CA 0.077 56.285 56.100 0.179 0.000 1.097 62 R CB 0.800 31.118 30.300 0.031 0.000 1.018 62 R HN 0.573 nan 8.270 nan 0.000 0.483 63 G N 0.636 109.475 108.800 0.065 0.000 2.491 63 G HA2 0.245 4.206 3.960 0.001 0.000 0.242 63 G HA3 0.245 4.206 3.960 0.001 0.000 0.242 63 G C 0.156 175.083 174.900 0.045 0.000 1.266 63 G CA -0.403 44.727 45.100 0.050 0.000 0.844 63 G HN 0.644 nan 8.290 nan 0.000 0.571 64 G N 0.797 109.630 108.800 0.054 0.000 2.594 64 G HA2 0.399 4.359 3.960 0.001 0.000 0.243 64 G HA3 0.399 4.359 3.960 0.001 0.000 0.243 64 G C 0.080 175.002 174.900 0.036 0.000 1.229 64 G CA -0.598 44.539 45.100 0.062 0.000 0.843 64 G HN 0.461 nan 8.290 nan 0.000 0.578 65 K N 0.750 121.166 120.400 0.027 0.000 2.297 65 K HA 0.245 4.566 4.320 0.001 0.000 0.286 65 K C 0.863 177.467 176.600 0.007 0.000 1.053 65 K CA -0.184 56.105 56.287 0.005 0.000 0.940 65 K CB 1.102 33.593 32.500 -0.016 0.000 1.019 65 K HN 0.535 nan 8.250 nan 0.000 0.475 66 G N 1.409 110.212 108.800 0.005 0.000 2.491 66 G HA2 0.258 4.218 3.960 0.001 0.000 0.238 66 G HA3 0.258 4.218 3.960 0.001 0.000 0.238 66 G C 0.304 175.203 174.900 -0.003 0.000 1.277 66 G CA -0.410 44.693 45.100 0.005 0.000 0.851 66 G HN 0.536 nan 8.290 nan 0.000 0.573 67 G N 0.318 109.118 108.800 -0.001 0.000 2.467 67 G HA2 0.453 4.414 3.960 0.001 0.000 0.257 67 G HA3 0.453 4.414 3.960 0.001 0.000 0.257 67 G C 0.655 175.551 174.900 -0.007 0.000 1.227 67 G CA 0.421 45.517 45.100 -0.006 0.000 0.835 67 G HN 1.111 nan 8.290 nan 0.000 0.556 68 S N 0.509 116.203 115.700 -0.010 0.000 2.632 68 S HA 0.871 5.342 4.470 0.001 0.000 0.267 68 S C 0.600 175.197 174.600 -0.006 0.000 1.276 68 S CA 0.202 58.398 58.200 -0.008 0.000 0.998 68 S CB 1.675 64.869 63.200 -0.010 0.000 0.953 68 S HN 1.951 nan 8.310 nan 0.000 0.547 69 G N -0.282 108.515 108.800 -0.004 0.000 2.360 69 G HA2 0.418 4.379 3.960 0.001 0.000 0.276 69 G HA3 0.418 4.379 3.960 0.001 0.000 0.276 69 G C -1.364 173.534 174.900 -0.002 0.000 1.256 69 G CA -0.417 44.681 45.100 -0.003 0.000 0.890 69 G HN 0.903 nan 8.290 nan 0.000 0.486 70 T N 3.149 117.702 114.554 -0.001 0.000 3.241 70 T HA 0.597 4.947 4.350 0.001 0.000 0.387 70 T C -2.570 172.130 174.700 -0.000 0.000 1.451 70 T CA -0.636 61.464 62.100 -0.001 0.000 1.363 70 T CB 1.675 70.542 68.868 -0.001 0.000 1.074 70 T HN 0.517 nan 8.240 nan 0.000 0.598 71 P HA 0.363 nan 4.420 nan 0.000 0.281 71 P C -0.148 177.152 177.300 -0.000 0.000 1.281 71 P CA -0.601 62.499 63.100 -0.000 0.000 0.811 71 P CB 0.823 32.523 31.700 0.000 0.000 1.154 72 K N -0.381 120.019 120.400 -0.001 0.000 2.414 72 K HA 0.381 4.702 4.320 0.001 0.000 0.272 72 K C 0.532 177.132 176.600 0.000 0.000 0.993 72 K CA 0.015 56.301 56.287 -0.001 0.000 0.964 72 K CB -0.989 31.509 32.500 -0.003 0.000 0.925 72 K HN 0.716 nan 8.250 nan 0.000 0.487 73 G N 0.381 109.182 108.800 0.001 0.000 2.539 73 G HA2 0.499 4.460 3.960 0.001 0.000 0.258 73 G HA3 0.499 4.460 3.960 0.001 0.000 0.258 73 G C 0.041 174.944 174.900 0.004 0.000 1.202 73 G CA -0.524 44.578 45.100 0.004 0.000 0.851 73 G HN 1.247 nan 8.290 nan 0.000 0.556 74 A N 0.949 123.772 122.820 0.006 0.000 2.332 74 A HA 0.473 4.794 4.320 0.001 0.000 0.258 74 A C 0.190 177.779 177.584 0.008 0.000 1.087 74 A CA -0.459 51.582 52.037 0.006 0.000 0.802 74 A CB 0.280 19.284 19.000 0.007 0.000 1.042 74 A HN 0.611 nan 8.150 nan 0.000 0.489 75 D N 0.357 120.761 120.400 0.008 0.000 2.382 75 D HA 0.415 5.056 4.640 0.001 0.000 0.240 75 D C 0.850 177.159 176.300 0.015 0.000 1.146 75 D CA 0.910 54.917 54.000 0.011 0.000 0.897 75 D CB 0.740 41.544 40.800 0.008 0.000 1.197 75 D HN 0.688 nan 8.370 nan 0.000 0.432 76 G N -0.429 108.384 108.800 0.021 0.000 2.539 76 G HA2 0.461 4.422 3.960 0.001 0.000 0.258 76 G HA3 0.461 4.422 3.960 0.001 0.000 0.258 76 G C -0.121 174.792 174.900 0.021 0.000 1.202 76 G CA -0.336 44.778 45.100 0.023 0.000 0.851 76 G HN 0.552 nan 8.290 nan 0.000 0.556 77 A N 2.140 124.972 122.820 0.020 0.000 2.483 77 A HA 0.521 4.842 4.320 0.001 0.000 0.238 77 A C -1.530 176.069 177.584 0.026 0.000 1.070 77 A CA -0.753 51.296 52.037 0.019 0.000 0.770 77 A CB 0.048 19.057 19.000 0.015 0.000 1.008 77 A HN 0.572 nan 8.150 nan 0.000 0.497 78 P HA 0.248 nan 4.420 nan 0.000 0.274 78 P C 0.359 177.676 177.300 0.028 0.000 1.237 78 P CA 0.108 63.229 63.100 0.035 0.000 0.793 78 P CB 0.605 32.324 31.700 0.032 0.000 0.977 79 G N 0.600 109.419 108.800 0.031 0.000 2.527 79 G HA2 0.417 4.378 3.960 0.001 0.000 0.248 79 G HA3 0.417 4.378 3.960 0.001 0.000 0.248 79 G C -0.013 174.895 174.900 0.013 0.000 1.231 79 G CA -0.244 44.867 45.100 0.018 0.000 0.838 79 G HN 0.666 nan 8.290 nan 0.000 0.570 80 A N 3.378 126.202 122.820 0.007 0.000 2.445 80 A HA 0.550 4.870 4.320 0.001 0.000 0.242 80 A C -1.207 176.379 177.584 0.003 0.000 1.075 80 A CA -0.829 51.211 52.037 0.005 0.000 0.777 80 A CB 0.118 19.120 19.000 0.003 0.000 1.013 80 A HN 0.611 nan 8.150 nan 0.000 0.493 81 P HA 0.000 nan 4.420 nan 0.000 0.000 81 P CA 0.000 63.102 63.100 0.002 0.000 0.000 81 P CB 0.000 31.702 31.700 0.004 0.000 0.000