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 2bs6_1_C DATA FIRST_RESID 1 DATA SEQUENCE SSVQTAATSW GTVPSIRVYT ANNGKITERC WDGKGWYTGA FNEPGDNVSV DATA SEQUENCE TSWLVGSAIH IRVYASTGTT TTEWCWGGNG WTKSAYTAT 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 0.000 174.597 174.600 -0.004 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 S N 0.053 115.751 115.700 -0.004 0.000 2.627 2 S HA 0.853 5.322 4.470 -0.000 0.000 0.283 2 S C 0.156 174.753 174.600 -0.005 0.000 1.127 2 S CA -0.322 57.874 58.200 -0.007 0.000 0.863 2 S CB 0.851 64.045 63.200 -0.010 0.000 1.121 2 S HN 2.173 nan 8.310 nan 0.000 0.479 3 V N -0.309 119.600 119.914 -0.009 0.000 3.432 3 V HA 0.469 4.589 4.120 -0.000 0.000 0.304 3 V C -0.022 176.071 176.094 -0.001 0.000 1.107 3 V CA -0.204 62.092 62.300 -0.006 0.000 1.153 3 V CB 0.466 32.280 31.823 -0.015 0.000 1.072 3 V HN 1.040 nan 8.190 nan 0.000 0.485 4 Q N 1.832 121.637 119.800 0.009 0.000 2.304 4 Q HA 0.507 4.846 4.340 -0.000 0.000 0.270 4 Q C -0.680 175.336 176.000 0.027 0.000 1.035 4 Q CA -0.191 55.623 55.803 0.017 0.000 0.781 4 Q CB 2.110 30.863 28.738 0.026 0.000 1.261 4 Q HN 1.201 nan 8.270 nan 0.000 0.444 5 T N 0.167 114.736 114.554 0.025 0.000 2.942 5 T HA 0.974 5.324 4.350 -0.000 0.000 0.289 5 T C -0.675 174.064 174.700 0.064 0.000 1.044 5 T CA -0.544 61.579 62.100 0.039 0.000 1.023 5 T CB 1.893 70.764 68.868 0.004 0.000 1.123 5 T HN 0.632 nan 8.240 nan 0.000 0.512 6 A N 0.255 123.140 122.820 0.109 0.000 2.549 6 A HA 0.951 5.271 4.320 -0.000 0.000 0.297 6 A C -0.753 176.948 177.584 0.195 0.000 1.061 6 A CA -0.694 51.423 52.037 0.134 0.000 0.690 6 A CB 1.401 20.476 19.000 0.126 0.000 1.287 6 A HN 1.732 nan 8.150 nan 0.000 0.402 7 A N 0.281 123.204 122.820 0.172 0.000 2.515 7 A HA 0.942 5.261 4.320 -0.000 0.000 0.298 7 A C -0.467 177.239 177.584 0.204 0.000 1.059 7 A CA -0.163 51.984 52.037 0.182 0.000 0.698 7 A CB 1.786 20.849 19.000 0.105 0.000 1.289 7 A HN 1.583 nan 8.150 nan 0.000 0.404 8 T N 0.002 114.704 114.554 0.246 0.000 2.883 8 T HA 0.801 5.151 4.350 -0.000 0.000 0.301 8 T C -0.831 174.023 174.700 0.258 0.000 1.158 8 T CA 0.308 62.569 62.100 0.269 0.000 1.007 8 T CB 1.342 70.409 68.868 0.332 0.000 1.186 8 T HN 1.972 nan 8.240 nan 0.000 0.499 9 S N 1.390 117.255 115.700 0.275 0.000 2.570 9 S HA 0.880 5.350 4.470 -0.000 0.000 0.270 9 S C -1.714 173.092 174.600 0.343 0.000 1.149 9 S CA -1.038 57.252 58.200 0.148 0.000 0.837 9 S CB 1.366 64.585 63.200 0.032 0.000 1.124 9 S HN 1.059 nan 8.310 nan 0.000 0.465 10 W N -0.219 121.115 121.300 0.056 0.000 3.118 10 W HA 0.815 5.480 4.660 0.009 0.000 0.328 10 W C 0.259 176.805 176.519 0.046 0.000 1.239 10 W CA -0.274 57.103 57.345 0.053 0.000 1.176 10 W CB 0.218 29.705 29.460 0.045 0.000 1.433 10 W HN 1.735 nan 8.180 nan 0.000 0.562 11 G N 0.799 109.766 108.800 0.279 0.000 2.645 11 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.246 11 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.246 11 G C 0.524 175.462 174.900 0.063 0.000 1.322 11 G CA 1.464 46.657 45.100 0.155 0.000 0.898 11 G HN 1.799 nan 8.290 nan 0.000 0.573 12 T N -2.907 111.670 114.554 0.039 0.000 3.040 12 T HA 0.455 4.805 4.350 -0.000 0.000 0.266 12 T C 2.092 176.795 174.700 0.005 0.000 1.005 12 T CA 1.333 63.446 62.100 0.022 0.000 0.906 12 T CB 0.599 69.486 68.868 0.031 0.000 1.082 12 T HN 0.932 nan 8.240 nan 0.000 0.531 13 V N 2.767 122.672 119.914 -0.015 0.000 2.255 13 V HA 0.048 4.168 4.120 -0.000 0.000 0.247 13 V C -0.374 175.740 176.094 0.033 0.000 1.051 13 V CA 1.403 63.696 62.300 -0.011 0.000 1.018 13 V CB -1.405 30.382 31.823 -0.059 0.000 0.641 13 V HN 0.592 nan 8.190 nan 0.000 0.445 14 P HA 0.334 nan 4.420 nan 0.000 0.304 14 P C -0.892 176.288 177.300 -0.201 0.000 1.310 14 P CA -0.299 62.734 63.100 -0.111 0.000 0.796 14 P CB 1.397 33.028 31.700 -0.115 0.000 1.297 15 S N -0.622 114.731 115.700 -0.579 0.000 2.541 15 S HA 0.579 5.048 4.470 -0.000 0.000 0.283 15 S C 0.181 174.288 174.600 -0.822 0.000 1.196 15 S CA -0.450 57.236 58.200 -0.857 0.000 1.062 15 S CB -0.018 62.226 63.200 -1.594 0.000 1.009 15 S HN 0.237 nan 8.310 nan 0.000 0.502 16 I N 2.762 123.033 120.570 -0.497 0.000 2.582 16 I HA 0.514 4.684 4.170 -0.000 0.000 0.292 16 I C -0.493 175.550 176.117 -0.124 0.000 1.066 16 I CA -0.877 60.285 61.300 -0.231 0.000 1.053 16 I CB 1.686 39.651 38.000 -0.058 0.000 1.241 16 I HN 0.266 nan 8.210 nan 0.000 0.421 17 R N 4.846 125.366 120.500 0.033 0.000 2.480 17 R HA 0.657 4.996 4.340 -0.000 0.000 0.306 17 R C -1.322 174.937 176.300 -0.068 0.000 0.958 17 R CA -0.883 55.208 56.100 -0.015 0.000 0.861 17 R CB 2.354 32.706 30.300 0.087 0.000 1.171 17 R HN 0.327 nan 8.270 nan 0.000 0.445 18 V N 4.589 124.368 119.914 -0.224 0.000 2.409 18 V HA 0.395 4.515 4.120 -0.000 0.000 0.291 18 V C -0.914 174.904 176.094 -0.459 0.000 1.020 18 V CA -0.872 61.307 62.300 -0.202 0.000 0.848 18 V CB 1.162 32.903 31.823 -0.137 0.000 0.990 18 V HN 0.540 nan 8.190 nan 0.000 0.430 19 Y N 1.987 122.270 120.300 -0.029 0.000 2.330 19 Y HA 0.614 5.164 4.550 -0.000 0.000 0.336 19 Y C 0.771 176.651 175.900 -0.034 0.000 1.036 19 Y CA -0.516 57.554 58.100 -0.050 0.000 1.125 19 Y CB 1.920 40.316 38.460 -0.108 0.000 1.194 19 Y HN 0.515 nan 8.280 nan 0.000 0.469 20 T N 2.873 117.473 114.554 0.076 0.000 2.847 20 T HA 0.628 4.978 4.350 -0.000 0.000 0.291 20 T C -0.454 174.278 174.700 0.053 0.000 0.998 20 T CA -0.778 61.343 62.100 0.036 0.000 0.967 20 T CB 0.880 69.736 68.868 -0.020 0.000 0.954 20 T HN 0.732 nan 8.240 nan 0.000 0.441 21 A N 3.791 126.642 122.820 0.053 0.000 2.309 21 A HA 0.687 5.007 4.320 -0.000 0.000 0.290 21 A C 0.162 177.759 177.584 0.022 0.000 1.206 21 A CA -0.453 51.611 52.037 0.044 0.000 0.850 21 A CB -0.017 19.014 19.000 0.052 0.000 1.118 21 A HN 0.654 nan 8.150 nan 0.000 0.523 22 N N 2.107 120.815 118.700 0.013 0.000 2.571 22 N HA 0.169 4.909 4.740 -0.000 0.000 0.286 22 N C -0.496 175.014 175.510 0.000 0.000 1.138 22 N CA -0.181 52.870 53.050 0.001 0.000 0.859 22 N CB 0.656 39.137 38.487 -0.009 0.000 1.414 22 N HN 0.634 nan 8.380 nan 0.000 0.529 23 N N 3.217 121.919 118.700 0.003 0.000 2.740 23 N HA -0.163 4.577 4.740 -0.000 0.000 0.248 23 N C 0.683 176.196 175.510 0.004 0.000 1.062 23 N CA 2.166 55.218 53.050 0.002 0.000 0.704 23 N CB -1.301 37.184 38.487 -0.003 0.000 0.968 23 N HN 1.142 nan 8.380 nan 0.000 0.547 24 G N -0.981 107.826 108.800 0.012 0.000 2.162 24 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.260 24 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.260 24 G C -0.021 174.884 174.900 0.009 0.000 0.976 24 G CA 0.874 45.984 45.100 0.016 0.000 0.655 24 G HN 0.802 nan 8.290 nan 0.000 0.533 25 K N 0.014 120.413 120.400 -0.001 0.000 2.378 25 K HA 0.724 5.044 4.320 -0.000 0.000 0.252 25 K C -0.383 176.214 176.600 -0.004 0.000 0.931 25 K CA -1.139 55.136 56.287 -0.021 0.000 0.794 25 K CB 1.055 33.532 32.500 -0.039 0.000 1.181 25 K HN 0.122 nan 8.250 nan 0.000 0.425 26 I N 3.832 124.399 120.570 -0.004 0.000 2.354 26 I HA 0.256 4.426 4.170 -0.000 0.000 0.292 26 I C 0.199 176.349 176.117 0.055 0.000 0.989 26 I CA -0.484 60.862 61.300 0.076 0.000 1.188 26 I CB 1.846 39.969 38.000 0.204 0.000 1.342 26 I HN 0.736 nan 8.210 nan 0.000 0.457 27 T N 1.494 116.091 114.554 0.071 0.000 2.910 27 T HA 0.604 4.954 4.350 -0.000 0.000 0.287 27 T C -0.749 173.981 174.700 0.049 0.000 1.050 27 T CA -0.856 61.268 62.100 0.041 0.000 1.011 27 T CB 2.436 71.290 68.868 -0.024 0.000 1.195 27 T HN 0.615 nan 8.240 nan 0.000 0.540 28 E N 0.035 120.215 120.200 -0.034 0.000 2.275 28 E HA 0.430 4.779 4.350 -0.000 0.000 0.270 28 E C -1.128 175.361 176.600 -0.185 0.000 0.882 28 E CA -0.937 55.331 56.400 -0.219 0.000 0.758 28 E CB 1.323 30.918 29.700 -0.175 0.000 1.195 28 E HN 0.443 nan 8.360 nan 0.000 0.419 29 R N 2.240 122.604 120.500 -0.226 0.000 2.637 29 R HA 0.574 4.914 4.340 -0.000 0.000 0.291 29 R C -1.018 175.272 176.300 -0.017 0.000 0.963 29 R CA -0.575 55.466 56.100 -0.099 0.000 0.901 29 R CB 1.538 31.771 30.300 -0.112 0.000 1.160 29 R HN 0.571 nan 8.270 nan 0.000 0.457 30 C N 1.980 121.218 119.300 -0.103 0.000 2.626 30 C HA 0.567 5.027 4.460 -0.000 0.000 0.310 30 C C -0.793 173.890 174.990 -0.511 0.000 1.191 30 C CA -1.105 57.654 59.018 -0.432 0.000 1.517 30 C CB 1.845 28.917 27.740 -1.113 0.000 2.102 30 C HN 0.806 nan 8.230 nan 0.000 0.479 31 W N 3.072 123.875 121.300 -0.828 0.000 2.715 31 W HA 0.385 5.045 4.660 -0.001 0.000 0.331 31 W C -1.192 174.990 176.519 -0.563 0.000 1.031 31 W CA -0.205 56.545 57.345 -0.992 0.000 1.237 31 W CB 1.619 30.034 29.460 -1.741 0.000 1.378 31 W HN 0.768 nan 8.180 nan 0.000 0.454 32 D N 3.203 123.146 120.400 -0.763 0.000 2.571 32 D HA 0.244 4.884 4.640 -0.000 0.000 0.239 32 D C 1.409 177.284 176.300 -0.709 0.000 1.267 32 D CA 0.415 54.083 54.000 -0.553 0.000 0.823 32 D CB 0.967 41.617 40.800 -0.250 0.000 1.056 32 D HN 0.798 nan 8.370 nan 0.000 0.494 33 G N 1.722 109.685 108.800 -1.395 0.000 2.184 33 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.206 33 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.206 33 G C 0.675 175.018 174.900 -0.929 0.000 0.995 33 G CA -0.237 44.337 45.100 -0.878 0.000 0.651 33 G HN 0.244 nan 8.290 nan 0.000 0.511 34 K N 0.054 119.738 120.400 -1.194 0.000 3.257 34 K HA 0.516 4.836 4.320 -0.000 0.000 0.196 34 K C 0.347 176.577 176.600 -0.616 0.000 1.089 34 K CA 0.419 56.301 56.287 -0.673 0.000 0.959 34 K CB 0.298 32.566 32.500 -0.386 0.000 0.719 34 K HN 1.697 nan 8.250 nan 0.000 0.446 35 G N 0.904 109.111 108.800 -0.987 0.000 2.617 35 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.686 35 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.686 35 G C -1.523 173.291 174.900 -0.144 0.000 1.214 35 G CA -1.112 43.815 45.100 -0.288 0.000 0.796 35 G HN 0.165 nan 8.290 nan 0.000 0.654 36 W N 0.922 122.404 121.300 0.302 0.000 2.316 36 W HA 0.651 5.310 4.660 -0.001 0.000 0.311 36 W C 0.605 177.225 176.519 0.169 0.000 1.217 36 W CA -0.059 57.424 57.345 0.231 0.000 1.199 36 W CB 0.891 30.463 29.460 0.188 0.000 1.202 36 W HN 0.715 nan 8.180 nan 0.000 0.528 37 Y N -0.428 120.023 120.300 0.251 0.000 2.609 37 Y HA 0.698 5.246 4.550 -0.002 0.000 0.342 37 Y C -0.252 175.719 175.900 0.119 0.000 1.058 37 Y CA -1.836 56.341 58.100 0.128 0.000 1.055 37 Y CB 0.601 39.081 38.460 0.034 0.000 1.292 37 Y HN 0.056 nan 8.280 nan 0.000 0.476 38 T N 2.491 117.162 114.554 0.195 0.000 2.814 38 T HA 0.458 4.808 4.350 -0.000 0.000 0.297 38 T C 0.529 175.309 174.700 0.133 0.000 0.956 38 T CA 0.168 62.320 62.100 0.086 0.000 1.123 38 T CB 0.455 69.371 68.868 0.080 0.000 0.902 38 T HN 0.994 nan 8.240 nan 0.000 0.528 39 G N 1.129 109.940 108.800 0.017 0.000 2.580 39 G HA2 0.486 4.446 3.960 -0.000 0.000 0.278 39 G HA3 0.486 4.446 3.960 -0.000 0.000 0.278 39 G C 1.085 176.070 174.900 0.142 0.000 1.212 39 G CA -0.316 44.837 45.100 0.088 0.000 0.939 39 G HN 0.798 nan 8.290 nan 0.000 0.513 40 A N -0.082 122.875 122.820 0.228 0.000 2.067 40 A HA 0.145 4.465 4.320 -0.000 0.000 0.219 40 A C 0.993 178.671 177.584 0.157 0.000 1.158 40 A CA 0.272 52.463 52.037 0.256 0.000 0.661 40 A CB -0.386 18.864 19.000 0.417 0.000 0.801 40 A HN 0.527 nan 8.150 nan 0.000 0.452 41 F N 1.784 121.705 119.950 -0.048 0.000 2.502 41 F HA 0.356 4.879 4.527 -0.006 0.000 0.371 41 F C 0.122 175.717 175.800 -0.341 0.000 1.083 41 F CA -0.313 57.392 58.000 -0.491 0.000 1.174 41 F CB 0.243 38.794 39.000 -0.748 0.000 1.096 41 F HN 0.185 nan 8.300 nan 0.000 0.545 42 N N 5.534 123.628 118.700 -1.011 0.000 2.594 42 N HA 0.211 4.951 4.740 -0.000 0.000 0.280 42 N C -1.799 173.157 175.510 -0.924 0.000 1.156 42 N CA -0.264 52.357 53.050 -0.714 0.000 0.831 42 N CB 0.898 39.180 38.487 -0.341 0.000 1.379 42 N HN 0.566 nan 8.380 nan 0.000 0.536 43 E N 1.747 121.391 120.200 -0.926 0.000 2.413 43 E HA 0.501 4.851 4.350 -0.000 0.000 0.277 43 E C -2.695 173.730 176.600 -0.291 0.000 0.958 43 E CA -1.623 54.332 56.400 -0.742 0.000 0.779 43 E CB 2.158 31.082 29.700 -1.295 0.000 1.278 43 E HN 0.340 nan 8.360 nan 0.000 0.456 44 P HA 0.435 nan 4.420 nan 0.000 0.275 44 P C -0.414 176.924 177.300 0.065 0.000 1.227 44 P CA -0.114 62.982 63.100 -0.007 0.000 0.781 44 P CB 0.708 32.428 31.700 0.034 0.000 0.906 45 G N 1.116 109.952 108.800 0.060 0.000 2.443 45 G HA2 0.137 4.097 3.960 -0.000 0.000 0.303 45 G HA3 0.137 4.097 3.960 -0.000 0.000 0.303 45 G C -0.508 174.431 174.900 0.065 0.000 1.613 45 G CA -0.471 44.682 45.100 0.088 0.000 0.879 45 G HN 0.310 nan 8.290 nan 0.000 0.632 46 D N -0.181 120.258 120.400 0.065 0.000 2.354 46 D HA 0.045 4.684 4.640 -0.000 0.000 0.209 46 D C 0.563 176.896 176.300 0.054 0.000 1.015 46 D CA 0.632 54.662 54.000 0.051 0.000 0.867 46 D CB 0.724 41.551 40.800 0.045 0.000 0.933 46 D HN 0.381 nan 8.370 nan 0.000 0.520 47 N N 0.230 118.971 118.700 0.069 0.000 2.308 47 N HA 0.265 5.004 4.740 -0.000 0.000 0.283 47 N C -2.014 173.546 175.510 0.082 0.000 1.105 47 N CA -0.365 52.725 53.050 0.068 0.000 0.840 47 N CB 3.048 41.574 38.487 0.065 0.000 1.633 47 N HN -0.217 nan 8.380 nan 0.000 0.476 48 V N 1.927 121.884 119.914 0.072 0.000 2.760 48 V HA 0.716 4.835 4.120 -0.000 0.000 0.309 48 V C -0.798 175.329 176.094 0.054 0.000 1.077 48 V CA -0.222 62.113 62.300 0.059 0.000 0.910 48 V CB 1.846 33.695 31.823 0.043 0.000 1.008 48 V HN 0.890 nan 8.190 nan 0.000 0.424 49 S N 4.928 120.665 115.700 0.062 0.000 2.667 49 S HA 0.926 5.396 4.470 -0.000 0.000 0.292 49 S C -1.127 173.500 174.600 0.045 0.000 1.126 49 S CA -0.613 57.633 58.200 0.076 0.000 0.881 49 S CB 1.899 65.163 63.200 0.107 0.000 1.132 49 S HN 1.589 nan 8.310 nan 0.000 0.492 50 V N 0.192 120.147 119.914 0.068 0.000 3.012 50 V HA 0.840 4.960 4.120 -0.000 0.000 0.307 50 V C -0.977 175.206 176.094 0.150 0.000 1.166 50 V CA 0.210 62.518 62.300 0.014 0.000 0.974 50 V CB 2.026 33.764 31.823 -0.142 0.000 1.040 50 V HN 1.320 nan 8.190 nan 0.000 0.428 51 T N 2.985 117.656 114.554 0.195 0.000 2.864 51 T HA 0.850 5.199 4.350 -0.000 0.000 0.299 51 T C -1.045 173.816 174.700 0.268 0.000 1.166 51 T CA 0.282 62.535 62.100 0.255 0.000 1.007 51 T CB 1.734 70.781 68.868 0.299 0.000 1.219 51 T HN 1.720 nan 8.240 nan 0.000 0.506 52 S N 1.190 117.072 115.700 0.303 0.000 2.570 52 S HA 0.850 5.320 4.470 -0.000 0.000 0.270 52 S C -1.877 172.929 174.600 0.344 0.000 1.149 52 S CA -1.008 57.286 58.200 0.157 0.000 0.837 52 S CB 1.259 64.461 63.200 0.002 0.000 1.124 52 S HN 1.080 nan 8.310 nan 0.000 0.465 53 W N 0.664 121.979 121.300 0.026 0.000 3.167 53 W HA 0.782 5.434 4.660 -0.014 0.000 0.324 53 W C -2.360 174.170 176.519 0.018 0.000 1.230 53 W CA -1.294 56.071 57.345 0.033 0.000 1.184 53 W CB 0.676 30.155 29.460 0.031 0.000 1.414 53 W HN 0.654 nan 8.180 nan 0.000 0.551 54 L N 2.917 124.237 121.223 0.161 0.000 2.307 54 L HA 0.634 4.974 4.340 -0.000 0.000 0.282 54 L C -0.374 176.625 176.870 0.215 0.000 1.051 54 L CA -1.354 53.536 54.840 0.083 0.000 0.804 54 L CB 1.501 43.608 42.059 0.080 0.000 1.197 54 L HN 0.392 nan 8.230 nan 0.000 0.431 55 V N 3.364 123.394 119.914 0.194 0.000 2.326 55 V HA 0.543 4.663 4.120 -0.000 0.000 0.281 55 V C 0.812 176.972 176.094 0.110 0.000 1.015 55 V CA 0.261 62.667 62.300 0.176 0.000 0.823 55 V CB 0.413 32.366 31.823 0.216 0.000 1.009 55 V HN 1.088 nan 8.190 nan 0.000 0.436 56 G N 5.394 114.247 108.800 0.088 0.000 2.596 56 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.304 56 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.304 56 G C 1.014 175.953 174.900 0.064 0.000 1.189 56 G CA 0.797 45.937 45.100 0.067 0.000 0.986 56 G HN 1.417 nan 8.290 nan 0.000 0.548 57 S N 0.361 116.090 115.700 0.049 0.000 2.540 57 S HA 0.664 5.134 4.470 -0.000 0.000 0.218 57 S C 0.876 175.478 174.600 0.004 0.000 0.977 57 S CA 1.136 59.368 58.200 0.053 0.000 0.918 57 S CB 0.600 63.836 63.200 0.061 0.000 0.806 57 S HN 2.023 nan 8.310 nan 0.000 0.496 58 A N 1.966 124.766 122.820 -0.034 0.000 2.309 58 A HA 0.649 4.969 4.320 -0.000 0.000 0.290 58 A C -0.195 177.203 177.584 -0.310 0.000 1.206 58 A CA -0.529 51.422 52.037 -0.144 0.000 0.850 58 A CB -0.137 18.797 19.000 -0.111 0.000 1.118 58 A HN 0.449 nan 8.150 nan 0.000 0.523 59 I N 2.406 122.679 120.570 -0.494 0.000 2.474 59 I HA 0.375 4.545 4.170 -0.000 0.000 0.287 59 I C -0.329 175.256 176.117 -0.887 0.000 1.048 59 I CA -0.060 60.766 61.300 -0.790 0.000 1.383 59 I CB 0.525 37.723 38.000 -1.336 0.000 1.412 59 I HN 0.674 nan 8.210 nan 0.000 0.531 60 H N 6.675 125.253 119.070 -0.820 0.000 2.529 60 H HA 0.650 5.201 4.556 -0.009 0.000 0.348 60 H C -0.829 173.895 175.328 -1.007 0.000 1.079 60 H CA -0.446 55.024 56.048 -0.962 0.000 1.198 60 H CB 1.298 30.151 29.762 -1.515 0.000 1.521 60 H HN 0.408 nan 8.280 nan 0.000 0.514 61 I N 2.844 123.136 120.570 -0.463 0.000 2.509 61 I HA 0.482 4.651 4.170 -0.000 0.000 0.293 61 I C -0.458 175.642 176.117 -0.028 0.000 1.020 61 I CA -1.055 60.113 61.300 -0.220 0.000 1.088 61 I CB 1.630 39.597 38.000 -0.054 0.000 1.267 61 I HN 0.325 nan 8.210 nan 0.000 0.430 62 R N 4.912 125.436 120.500 0.041 0.000 2.439 62 R HA 0.609 4.949 4.340 -0.000 0.000 0.310 62 R C -1.242 174.887 176.300 -0.286 0.000 0.955 62 R CA -0.841 55.231 56.100 -0.046 0.000 0.853 62 R CB 2.200 32.522 30.300 0.035 0.000 1.171 62 R HN 0.339 nan 8.270 nan 0.000 0.449 63 V N 4.516 124.181 119.914 -0.416 0.000 2.417 63 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 63 V C -0.888 174.858 176.094 -0.580 0.000 1.024 63 V CA -0.786 61.166 62.300 -0.580 0.000 0.861 63 V CB 1.374 32.622 31.823 -0.959 0.000 0.985 63 V HN 0.527 nan 8.190 nan 0.000 0.436 64 Y N 3.087 123.331 120.300 -0.094 0.000 2.417 64 Y HA 0.689 5.240 4.550 0.000 0.000 0.336 64 Y C 0.491 176.409 175.900 0.030 0.000 0.961 64 Y CA -0.519 57.549 58.100 -0.053 0.000 1.215 64 Y CB 1.532 39.923 38.460 -0.115 0.000 1.120 64 Y HN 0.684 nan 8.280 nan 0.000 0.499 65 A N 2.555 125.514 122.820 0.231 0.000 2.271 65 A HA 0.786 5.106 4.320 -0.000 0.000 0.317 65 A C -0.489 177.222 177.584 0.211 0.000 1.245 65 A CA -0.571 51.609 52.037 0.240 0.000 0.857 65 A CB 0.565 19.794 19.000 0.382 0.000 1.175 65 A HN 0.576 nan 8.150 nan 0.000 0.512 66 S N 1.088 116.884 115.700 0.159 0.000 2.500 66 S HA 0.774 5.243 4.470 -0.000 0.000 0.301 66 S C -0.417 174.246 174.600 0.106 0.000 1.092 66 S CA -0.472 57.808 58.200 0.133 0.000 1.030 66 S CB 1.795 65.064 63.200 0.115 0.000 1.031 66 S HN 0.708 nan 8.310 nan 0.000 0.483 67 T N 2.039 116.652 114.554 0.097 0.000 2.879 67 T HA 0.694 5.044 4.350 -0.000 0.000 0.290 67 T C 0.751 175.490 174.700 0.064 0.000 0.993 67 T CA 0.152 62.297 62.100 0.075 0.000 0.975 67 T CB 1.303 70.216 68.868 0.074 0.000 0.981 67 T HN 1.046 nan 8.240 nan 0.000 0.439 68 G N 3.080 111.911 108.800 0.051 0.000 2.591 68 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.298 68 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.298 68 G C 0.957 175.886 174.900 0.048 0.000 1.195 68 G CA 0.886 46.012 45.100 0.043 0.000 0.989 68 G HN 1.356 nan 8.290 nan 0.000 0.551 69 T N -2.113 112.468 114.554 0.045 0.000 3.145 69 T HA 0.493 4.842 4.350 -0.000 0.000 0.255 69 T C 0.664 175.400 174.700 0.061 0.000 1.039 69 T CA 1.171 63.299 62.100 0.047 0.000 0.928 69 T CB 0.246 69.135 68.868 0.033 0.000 1.029 69 T HN 0.726 nan 8.240 nan 0.000 0.554 70 T N 2.996 117.592 114.554 0.071 0.000 2.744 70 T HA 0.468 4.817 4.350 -0.000 0.000 0.291 70 T C -0.355 174.419 174.700 0.124 0.000 0.957 70 T CA -0.269 61.883 62.100 0.086 0.000 1.002 70 T CB 1.247 70.159 68.868 0.074 0.000 0.919 70 T HN 0.164 nan 8.240 nan 0.000 0.468 71 T N 3.597 118.252 114.554 0.168 0.000 2.792 71 T HA 0.475 4.825 4.350 -0.000 0.000 0.280 71 T C 0.019 174.881 174.700 0.270 0.000 0.990 71 T CA -0.555 61.685 62.100 0.233 0.000 0.960 71 T CB 1.140 70.189 68.868 0.300 0.000 0.939 71 T HN 0.468 nan 8.240 nan 0.000 0.439 72 T N 3.169 117.837 114.554 0.190 0.000 2.797 72 T HA 0.359 4.709 4.350 -0.000 0.000 0.279 72 T C -0.270 174.390 174.700 -0.067 0.000 0.991 72 T CA -0.691 61.441 62.100 0.052 0.000 0.979 72 T CB 1.480 70.343 68.868 -0.009 0.000 0.943 72 T HN 0.596 nan 8.240 nan 0.000 0.444 73 E N 2.631 122.710 120.200 -0.201 0.000 2.146 73 E HA 0.269 4.619 4.350 -0.000 0.000 0.282 73 E C -1.264 175.105 176.600 -0.385 0.000 0.989 73 E CA -0.722 55.465 56.400 -0.355 0.000 0.799 73 E CB 0.759 30.287 29.700 -0.288 0.000 1.088 73 E HN 0.553 nan 8.360 nan 0.000 0.397 74 W N 3.980 125.233 121.300 -0.079 0.000 2.573 74 W HA 0.402 5.062 4.660 -0.000 0.000 0.326 74 W C -0.765 175.922 176.519 0.281 0.000 1.049 74 W CA -0.602 56.852 57.345 0.182 0.000 1.220 74 W CB 1.326 30.961 29.460 0.293 0.000 1.373 74 W HN 0.410 nan 8.180 nan 0.000 0.507 75 C N 3.505 123.168 119.300 0.605 0.000 2.345 75 C HA 0.441 4.901 4.460 -0.000 0.000 0.323 75 C C -0.596 174.526 174.990 0.220 0.000 1.276 75 C CA -0.826 58.399 59.018 0.345 0.000 1.543 75 C CB 0.538 28.384 27.740 0.177 0.000 2.211 75 C HN 0.730 nan 8.230 nan 0.000 0.493 76 W N 2.657 123.727 121.300 -0.384 0.000 2.475 76 W HA 0.569 5.244 4.660 0.025 0.000 0.317 76 W C 0.118 176.329 176.519 -0.513 0.000 1.046 76 W CA -0.537 56.329 57.345 -0.799 0.000 1.215 76 W CB 1.866 30.424 29.460 -1.503 0.000 1.335 76 W HN 0.877 nan 8.180 nan 0.000 0.471 77 G N 2.007 110.238 108.800 -0.950 0.000 4.299 77 G HA2 0.364 4.324 3.960 -0.000 0.000 0.290 77 G HA3 0.364 4.324 3.960 -0.000 0.000 0.290 77 G C 0.563 174.934 174.900 -0.882 0.000 1.019 77 G CA 0.208 44.876 45.100 -0.721 0.000 0.790 77 G HN 1.284 nan 8.290 nan 0.000 0.452 78 G N 0.348 108.252 108.800 -1.493 0.000 2.231 78 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.206 78 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.206 78 G C 0.207 174.580 174.900 -0.878 0.000 0.996 78 G CA 0.203 44.808 45.100 -0.825 0.000 0.645 78 G HN 0.722 nan 8.290 nan 0.000 0.498 79 N N 0.187 118.193 118.700 -1.155 0.000 2.628 79 N HA 0.554 5.293 4.740 -0.000 0.000 0.299 79 N C 0.357 175.467 175.510 -0.667 0.000 1.834 79 N CA 1.623 54.269 53.050 -0.674 0.000 0.871 79 N CB 0.440 38.700 38.487 -0.378 0.000 1.377 79 N HN 1.699 nan 8.380 nan 0.000 0.493 80 G N 0.135 108.296 108.800 -1.064 0.000 2.662 80 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.686 80 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.686 80 G C -1.103 173.627 174.900 -0.282 0.000 1.271 80 G CA -0.942 43.937 45.100 -0.370 0.000 0.816 80 G HN 0.176 nan 8.290 nan 0.000 0.608 81 W N 0.773 122.252 121.300 0.297 0.000 2.351 81 W HA 0.615 5.276 4.660 0.002 0.000 0.311 81 W C 0.919 177.654 176.519 0.361 0.000 1.168 81 W CA 0.433 58.028 57.345 0.417 0.000 1.200 81 W CB 2.046 31.805 29.460 0.497 0.000 1.221 81 W HN 0.876 nan 8.180 nan 0.000 0.519 82 T N 0.056 114.974 114.554 0.607 0.000 2.893 82 T HA 0.424 4.773 4.350 -0.000 0.000 0.293 82 T C -0.924 173.958 174.700 0.304 0.000 1.027 82 T CA -1.317 61.023 62.100 0.401 0.000 0.988 82 T CB 1.802 70.774 68.868 0.172 0.000 1.043 82 T HN 0.386 nan 8.240 nan 0.000 0.461 83 K N 2.202 122.589 120.400 -0.022 0.000 2.276 83 K HA 0.474 4.793 4.320 -0.000 0.000 0.283 83 K C 0.631 177.113 176.600 -0.197 0.000 1.044 83 K CA -0.500 55.485 56.287 -0.503 0.000 0.944 83 K CB 0.613 32.611 32.500 -0.837 0.000 1.012 83 K HN 0.836 nan 8.250 nan 0.000 0.472 84 S N 2.957 118.565 115.700 -0.153 0.000 2.686 84 S HA 0.321 4.791 4.470 -0.000 0.000 0.270 84 S C 0.951 175.534 174.600 -0.028 0.000 1.194 84 S CA -0.279 57.901 58.200 -0.032 0.000 0.990 84 S CB 1.396 64.627 63.200 0.051 0.000 1.029 84 S HN 0.670 nan 8.310 nan 0.000 0.560 85 A N -0.528 122.306 122.820 0.022 0.000 2.238 85 A HA 0.190 4.509 4.320 -0.000 0.000 0.208 85 A C 0.427 178.043 177.584 0.054 0.000 1.177 85 A CA -0.271 51.778 52.037 0.020 0.000 0.804 85 A CB -1.237 17.769 19.000 0.009 0.000 0.823 85 A HN 0.800 nan 8.150 nan 0.000 0.482 86 Y N 2.220 122.512 120.300 -0.013 0.000 2.987 86 Y HA 0.147 4.693 4.550 -0.006 0.000 0.339 86 Y C 0.753 176.662 175.900 0.014 0.000 1.272 86 Y CA 1.352 59.467 58.100 0.025 0.000 1.562 86 Y CB 0.421 38.930 38.460 0.081 0.000 1.253 86 Y HN 0.298 nan 8.280 nan 0.000 0.604 87 T N 3.347 117.600 114.554 -0.502 0.000 2.909 87 T HA 0.803 5.152 4.350 -0.000 0.000 0.299 87 T C -0.648 173.746 174.700 -0.510 0.000 1.073 87 T CA -0.682 61.235 62.100 -0.306 0.000 0.999 87 T CB 1.307 70.073 68.868 -0.169 0.000 1.098 87 T HN 0.940 nan 8.240 nan 0.000 0.477 88 A N 2.594 125.311 122.820 -0.172 0.000 2.340 88 A HA 0.865 5.185 4.320 -0.000 0.000 0.268 88 A C 0.968 178.491 177.584 -0.103 0.000 1.100 88 A CA 0.428 52.403 52.037 -0.104 0.000 0.803 88 A CB -0.825 18.201 19.000 0.043 0.000 1.043 88 A HN 2.667 nan 8.150 nan 0.000 0.488 89 T N 0.000 114.500 114.554 -0.089 0.000 3.816 89 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 89 T CA 0.000 62.061 62.100 -0.064 0.000 1.349 89 T CB 0.000 68.844 68.868 -0.040 0.000 0.612 89 T HN 0.000 nan 8.240 nan 0.000 0.658