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 2bt9_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSVQTAATSW GTVPSIRVYT ANNGKITERC WDGKGWYTGA FNEPGDNVSV DATA SEQUENCE TSWLVGSAIH IRVYASTGTT TTEWCWDGNG WTKGAYTSTN 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 0.000 174.596 174.600 -0.006 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 S N 2.596 118.292 115.700 -0.006 0.000 2.537 2 S HA 0.777 5.244 4.470 -0.005 0.000 0.301 2 S C 0.294 174.889 174.600 -0.007 0.000 1.092 2 S CA -0.177 58.018 58.200 -0.010 0.000 1.048 2 S CB 1.912 65.105 63.200 -0.012 0.000 1.053 2 S HN 1.121 nan 8.310 nan 0.000 0.501 3 V N 0.823 120.731 119.914 -0.011 0.000 3.237 3 V HA 0.429 4.545 4.120 -0.005 0.000 0.305 3 V C -0.006 176.086 176.094 -0.004 0.000 1.096 3 V CA -0.257 62.039 62.300 -0.008 0.000 1.130 3 V CB 0.553 32.366 31.823 -0.016 0.000 1.048 3 V HN 0.833 nan 8.190 nan 0.000 0.484 4 Q N 1.650 121.453 119.800 0.006 0.000 2.337 4 Q HA 0.548 4.884 4.340 -0.005 0.000 0.270 4 Q C -0.714 175.300 176.000 0.023 0.000 1.043 4 Q CA -0.177 55.635 55.803 0.014 0.000 0.794 4 Q CB 2.191 30.942 28.738 0.022 0.000 1.281 4 Q HN 1.211 nan 8.270 nan 0.000 0.446 5 T N -0.090 114.477 114.554 0.022 0.000 2.930 5 T HA 0.965 5.312 4.350 -0.005 0.000 0.290 5 T C -0.879 173.858 174.700 0.061 0.000 1.052 5 T CA -0.584 61.538 62.100 0.036 0.000 1.017 5 T CB 1.885 70.752 68.868 -0.001 0.000 1.137 5 T HN 0.623 nan 8.240 nan 0.000 0.511 6 A N 0.363 123.248 122.820 0.108 0.000 2.515 6 A HA 0.953 5.270 4.320 -0.005 0.000 0.298 6 A C -0.641 177.062 177.584 0.198 0.000 1.059 6 A CA -0.696 51.425 52.037 0.139 0.000 0.698 6 A CB 1.415 20.496 19.000 0.135 0.000 1.289 6 A HN 1.710 nan 8.150 nan 0.000 0.404 7 A N 0.504 123.427 122.820 0.171 0.000 2.475 7 A HA 0.946 5.263 4.320 -0.005 0.000 0.301 7 A C -0.401 177.306 177.584 0.204 0.000 1.059 7 A CA -0.219 51.923 52.037 0.174 0.000 0.710 7 A CB 1.820 20.878 19.000 0.097 0.000 1.288 7 A HN 1.529 nan 8.150 nan 0.000 0.408 8 T N -0.096 114.605 114.554 0.244 0.000 2.864 8 T HA 0.806 5.152 4.350 -0.005 0.000 0.299 8 T C -0.794 174.059 174.700 0.255 0.000 1.166 8 T CA 0.318 62.579 62.100 0.269 0.000 1.007 8 T CB 1.384 70.453 68.868 0.335 0.000 1.219 8 T HN 2.010 nan 8.240 nan 0.000 0.506 9 S N 1.053 116.919 115.700 0.277 0.000 2.596 9 S HA 0.886 5.353 4.470 -0.005 0.000 0.270 9 S C -1.869 172.946 174.600 0.358 0.000 1.155 9 S CA -1.016 57.278 58.200 0.155 0.000 0.827 9 S CB 1.375 64.588 63.200 0.021 0.000 1.130 9 S HN 1.097 nan 8.310 nan 0.000 0.467 10 W N -0.585 120.746 121.300 0.051 0.000 3.137 10 W HA 0.789 5.446 4.660 -0.004 0.000 0.324 10 W C 0.244 176.789 176.519 0.043 0.000 1.253 10 W CA -0.270 57.105 57.345 0.049 0.000 1.183 10 W CB 0.214 29.698 29.460 0.039 0.000 1.424 10 W HN 1.770 nan 8.180 nan 0.000 0.566 11 G N 0.824 109.785 108.800 0.268 0.000 2.641 11 G HA2 -0.068 3.889 3.960 -0.005 0.000 0.254 11 G HA3 -0.068 3.889 3.960 -0.005 0.000 0.254 11 G C 0.622 175.557 174.900 0.057 0.000 1.315 11 G CA 1.560 46.749 45.100 0.148 0.000 0.907 11 G HN 1.783 nan 8.290 nan 0.000 0.572 12 T N -2.865 111.711 114.554 0.036 0.000 3.001 12 T HA 0.378 4.724 4.350 -0.005 0.000 0.251 12 T C 2.251 176.954 174.700 0.004 0.000 1.040 12 T CA 1.525 63.638 62.100 0.022 0.000 0.985 12 T CB 0.428 69.314 68.868 0.029 0.000 1.011 12 T HN 0.931 nan 8.240 nan 0.000 0.509 13 V N 2.867 122.771 119.914 -0.017 0.000 2.287 13 V HA 0.046 4.163 4.120 -0.005 0.000 0.248 13 V C -0.428 175.685 176.094 0.032 0.000 1.053 13 V CA 1.333 63.625 62.300 -0.012 0.000 1.027 13 V CB -1.471 30.315 31.823 -0.061 0.000 0.646 13 V HN 0.597 nan 8.190 nan 0.000 0.447 14 P HA 0.286 nan 4.420 nan 0.000 0.287 14 P C -0.730 176.444 177.300 -0.210 0.000 1.296 14 P CA -0.241 62.788 63.100 -0.118 0.000 0.811 14 P CB 1.308 32.938 31.700 -0.117 0.000 1.211 15 S N -0.484 114.862 115.700 -0.591 0.000 2.554 15 S HA 0.515 4.982 4.470 -0.005 0.000 0.278 15 S C 0.276 174.380 174.600 -0.826 0.000 1.242 15 S CA -0.406 57.277 58.200 -0.861 0.000 1.051 15 S CB -0.167 62.085 63.200 -1.580 0.000 0.986 15 S HN 0.233 nan 8.310 nan 0.000 0.502 16 I N 2.899 123.167 120.570 -0.504 0.000 2.608 16 I HA 0.545 4.712 4.170 -0.005 0.000 0.295 16 I C -0.409 175.619 176.117 -0.149 0.000 1.049 16 I CA -0.920 60.233 61.300 -0.245 0.000 1.063 16 I CB 1.665 39.621 38.000 -0.074 0.000 1.248 16 I HN 0.261 nan 8.210 nan 0.000 0.424 17 R N 4.573 125.086 120.500 0.022 0.000 2.561 17 R HA 0.664 5.001 4.340 -0.005 0.000 0.297 17 R C -1.401 174.847 176.300 -0.086 0.000 0.969 17 R CA -0.878 55.204 56.100 -0.030 0.000 0.879 17 R CB 2.391 32.738 30.300 0.079 0.000 1.178 17 R HN 0.339 nan 8.270 nan 0.000 0.445 18 V N 4.482 124.251 119.914 -0.242 0.000 2.444 18 V HA 0.419 4.536 4.120 -0.005 0.000 0.294 18 V C -0.983 174.833 176.094 -0.464 0.000 1.022 18 V CA -0.864 61.309 62.300 -0.212 0.000 0.850 18 V CB 1.322 33.066 31.823 -0.132 0.000 0.992 18 V HN 0.544 nan 8.190 nan 0.000 0.426 19 Y N 1.924 122.209 120.300 -0.025 0.000 2.330 19 Y HA 0.636 5.183 4.550 -0.006 0.000 0.336 19 Y C 0.736 176.617 175.900 -0.031 0.000 1.036 19 Y CA -0.529 57.542 58.100 -0.049 0.000 1.125 19 Y CB 2.041 40.430 38.460 -0.118 0.000 1.194 19 Y HN 0.519 nan 8.280 nan 0.000 0.469 20 T N 2.715 117.317 114.554 0.079 0.000 2.841 20 T HA 0.649 4.996 4.350 -0.005 0.000 0.285 20 T C -0.543 174.193 174.700 0.060 0.000 0.991 20 T CA -0.786 61.339 62.100 0.041 0.000 0.966 20 T CB 1.031 69.890 68.868 -0.015 0.000 0.962 20 T HN 0.721 nan 8.240 nan 0.000 0.438 21 A N 3.757 126.610 122.820 0.054 0.000 2.269 21 A HA 0.698 5.014 4.320 -0.005 0.000 0.302 21 A C 0.054 177.653 177.584 0.024 0.000 1.266 21 A CA -0.479 51.587 52.037 0.048 0.000 0.894 21 A CB -0.035 18.997 19.000 0.053 0.000 1.147 21 A HN 0.641 nan 8.150 nan 0.000 0.537 22 N N 2.121 120.831 118.700 0.017 0.000 2.519 22 N HA 0.186 4.923 4.740 -0.005 0.000 0.291 22 N C -0.394 175.117 175.510 0.003 0.000 1.107 22 N CA -0.227 52.826 53.050 0.004 0.000 0.904 22 N CB 0.875 39.359 38.487 -0.005 0.000 1.500 22 N HN 0.593 nan 8.380 nan 0.000 0.510 23 N N 3.157 121.859 118.700 0.004 0.000 2.727 23 N HA -0.192 4.545 4.740 -0.005 0.000 0.249 23 N C 0.710 176.224 175.510 0.005 0.000 1.048 23 N CA 2.202 55.254 53.050 0.003 0.000 0.714 23 N CB -1.257 37.228 38.487 -0.002 0.000 0.959 23 N HN 1.116 nan 8.380 nan 0.000 0.544 24 G N -1.523 107.285 108.800 0.013 0.000 2.179 24 G HA2 -0.330 3.627 3.960 -0.005 0.000 0.260 24 G HA3 -0.330 3.627 3.960 -0.005 0.000 0.260 24 G C -0.071 174.836 174.900 0.012 0.000 0.977 24 G CA 0.808 45.918 45.100 0.016 0.000 0.641 24 G HN 0.659 nan 8.290 nan 0.000 0.533 25 K N -0.321 120.082 120.400 0.005 0.000 2.324 25 K HA 0.735 5.052 4.320 -0.005 0.000 0.253 25 K C -0.356 176.251 176.600 0.011 0.000 0.932 25 K CA -0.855 55.426 56.287 -0.011 0.000 0.799 25 K CB 2.152 34.633 32.500 -0.032 0.000 1.154 25 K HN 0.159 nan 8.250 nan 0.000 0.425 26 I N 2.366 122.948 120.570 0.020 0.000 2.354 26 I HA 0.277 4.444 4.170 -0.005 0.000 0.292 26 I C 0.188 176.364 176.117 0.098 0.000 0.989 26 I CA -0.424 60.940 61.300 0.107 0.000 1.188 26 I CB 1.815 39.959 38.000 0.240 0.000 1.342 26 I HN 0.713 nan 8.210 nan 0.000 0.457 27 T N 1.463 116.080 114.554 0.104 0.000 2.910 27 T HA 0.602 4.948 4.350 -0.005 0.000 0.287 27 T C -0.764 173.982 174.700 0.077 0.000 1.050 27 T CA -0.855 61.289 62.100 0.073 0.000 1.011 27 T CB 2.458 71.325 68.868 -0.002 0.000 1.195 27 T HN 0.614 nan 8.240 nan 0.000 0.540 28 E N 0.090 120.289 120.200 -0.002 0.000 2.275 28 E HA 0.450 4.796 4.350 -0.005 0.000 0.270 28 E C -1.104 175.402 176.600 -0.157 0.000 0.882 28 E CA -0.945 55.344 56.400 -0.185 0.000 0.758 28 E CB 1.296 30.915 29.700 -0.135 0.000 1.195 28 E HN 0.447 nan 8.360 nan 0.000 0.419 29 R N 2.153 122.536 120.500 -0.195 0.000 2.711 29 R HA 0.593 4.930 4.340 -0.005 0.000 0.284 29 R C -1.077 175.229 176.300 0.010 0.000 0.968 29 R CA -0.596 55.466 56.100 -0.063 0.000 0.924 29 R CB 1.641 31.914 30.300 -0.044 0.000 1.162 29 R HN 0.581 nan 8.270 nan 0.000 0.465 30 C N 1.746 120.983 119.300 -0.105 0.000 2.698 30 C HA 0.563 5.019 4.460 -0.005 0.000 0.309 30 C C -0.843 173.769 174.990 -0.629 0.000 1.186 30 C CA -1.086 57.649 59.018 -0.472 0.000 1.474 30 C CB 1.900 28.955 27.740 -1.142 0.000 2.020 30 C HN 0.803 nan 8.230 nan 0.000 0.474 31 W N 2.919 123.646 121.300 -0.954 0.000 2.683 31 W HA 0.400 5.060 4.660 0.000 0.000 0.329 31 W C -1.199 174.964 176.519 -0.593 0.000 1.037 31 W CA -0.180 56.521 57.345 -1.073 0.000 1.232 31 W CB 1.691 30.122 29.460 -1.714 0.000 1.390 31 W HN 0.742 nan 8.180 nan 0.000 0.465 32 D N 2.948 122.881 120.400 -0.780 0.000 2.599 32 D HA 0.255 4.892 4.640 -0.005 0.000 0.249 32 D C 1.357 177.215 176.300 -0.737 0.000 1.313 32 D CA 0.561 54.227 54.000 -0.556 0.000 0.815 32 D CB 1.031 41.682 40.800 -0.249 0.000 1.077 32 D HN 0.786 nan 8.370 nan 0.000 0.492 33 G N 2.157 110.081 108.800 -1.460 0.000 2.255 33 G HA2 -0.239 3.717 3.960 -0.005 0.000 0.196 33 G HA3 -0.239 3.717 3.960 -0.005 0.000 0.196 33 G C 0.811 175.111 174.900 -1.000 0.000 0.998 33 G CA 0.275 44.813 45.100 -0.937 0.000 0.656 33 G HN 0.374 nan 8.290 nan 0.000 0.490 34 K N -0.374 119.291 120.400 -1.226 0.000 2.562 34 K HA 0.583 4.900 4.320 -0.005 0.000 0.201 34 K C 0.542 176.779 176.600 -0.604 0.000 1.131 34 K CA 0.374 56.250 56.287 -0.684 0.000 1.059 34 K CB 1.469 33.746 32.500 -0.372 0.000 0.913 34 K HN 1.670 nan 8.250 nan 0.000 0.563 35 G N 0.917 109.164 108.800 -0.922 0.000 2.337 35 G HA2 0.101 4.057 3.960 -0.005 0.000 0.310 35 G HA3 0.101 4.057 3.960 -0.005 0.000 0.310 35 G C -2.088 172.734 174.900 -0.130 0.000 1.534 35 G CA -1.260 43.714 45.100 -0.210 0.000 0.982 35 G HN 0.158 nan 8.290 nan 0.000 0.672 36 W N 0.563 122.027 121.300 0.275 0.000 2.316 36 W HA 0.679 5.334 4.660 -0.007 0.000 0.321 36 W C 0.415 177.027 176.519 0.154 0.000 1.203 36 W CA 0.106 57.572 57.345 0.202 0.000 1.214 36 W CB 1.053 30.606 29.460 0.155 0.000 1.169 36 W HN 0.709 nan 8.180 nan 0.000 0.561 37 Y N -1.146 119.295 120.300 0.234 0.000 2.615 37 Y HA 0.712 5.259 4.550 -0.005 0.000 0.341 37 Y C -0.478 175.494 175.900 0.120 0.000 1.089 37 Y CA -1.850 56.322 58.100 0.120 0.000 1.049 37 Y CB 0.569 39.043 38.460 0.023 0.000 1.296 37 Y HN 0.097 nan 8.280 nan 0.000 0.470 38 T N 2.178 116.860 114.554 0.213 0.000 2.780 38 T HA 0.534 4.881 4.350 -0.005 0.000 0.294 38 T C 0.473 175.267 174.700 0.158 0.000 0.949 38 T CA 0.024 62.184 62.100 0.101 0.000 1.074 38 T CB 0.766 69.688 68.868 0.090 0.000 0.910 38 T HN 1.014 nan 8.240 nan 0.000 0.501 39 G N 0.879 109.706 108.800 0.044 0.000 2.547 39 G HA2 0.500 4.457 3.960 -0.005 0.000 0.291 39 G HA3 0.500 4.457 3.960 -0.005 0.000 0.291 39 G C 1.058 176.049 174.900 0.153 0.000 1.211 39 G CA -0.336 44.834 45.100 0.117 0.000 0.950 39 G HN 0.795 nan 8.290 nan 0.000 0.504 40 A N -0.304 122.655 122.820 0.231 0.000 2.066 40 A HA 0.176 4.493 4.320 -0.005 0.000 0.218 40 A C 0.976 178.632 177.584 0.121 0.000 1.157 40 A CA 0.233 52.411 52.037 0.235 0.000 0.670 40 A CB -0.407 18.829 19.000 0.394 0.000 0.804 40 A HN 0.539 nan 8.150 nan 0.000 0.453 41 F N 1.684 121.589 119.950 -0.075 0.000 2.504 41 F HA 0.372 4.896 4.527 -0.005 0.000 0.369 41 F C 0.137 175.732 175.800 -0.342 0.000 1.082 41 F CA -0.211 57.480 58.000 -0.515 0.000 1.216 41 F CB 0.335 38.915 39.000 -0.700 0.000 1.108 41 F HN 0.204 nan 8.300 nan 0.000 0.554 42 N N 5.484 123.524 118.700 -1.100 0.000 2.699 42 N HA 0.171 4.908 4.740 -0.005 0.000 0.271 42 N C -1.893 173.067 175.510 -0.917 0.000 1.216 42 N CA -0.257 52.359 53.050 -0.723 0.000 0.844 42 N CB 0.862 39.137 38.487 -0.353 0.000 1.462 42 N HN 0.605 nan 8.380 nan 0.000 0.555 43 E N 1.682 121.338 120.200 -0.905 0.000 2.408 43 E HA 0.522 4.869 4.350 -0.005 0.000 0.275 43 E C -2.673 173.766 176.600 -0.268 0.000 0.935 43 E CA -1.691 54.283 56.400 -0.709 0.000 0.775 43 E CB 2.031 31.032 29.700 -1.164 0.000 1.277 43 E HN 0.329 nan 8.360 nan 0.000 0.455 44 P HA 0.397 nan 4.420 nan 0.000 0.271 44 P C -0.496 176.846 177.300 0.069 0.000 1.218 44 P CA 0.005 63.103 63.100 -0.003 0.000 0.780 44 P CB 0.612 32.331 31.700 0.033 0.000 0.901 45 G N 1.036 109.875 108.800 0.065 0.000 2.429 45 G HA2 0.138 4.095 3.960 -0.005 0.000 0.300 45 G HA3 0.138 4.095 3.960 -0.005 0.000 0.300 45 G C -0.616 174.323 174.900 0.065 0.000 1.598 45 G CA -0.462 44.691 45.100 0.089 0.000 0.863 45 G HN 0.302 nan 8.290 nan 0.000 0.614 46 D N -0.246 120.191 120.400 0.063 0.000 2.367 46 D HA 0.068 4.705 4.640 -0.005 0.000 0.207 46 D C 0.563 176.894 176.300 0.051 0.000 1.034 46 D CA 0.554 54.583 54.000 0.049 0.000 0.861 46 D CB 0.717 41.542 40.800 0.042 0.000 0.943 46 D HN 0.387 nan 8.370 nan 0.000 0.515 47 N N 0.231 118.969 118.700 0.063 0.000 2.308 47 N HA 0.278 5.014 4.740 -0.005 0.000 0.283 47 N C -1.985 173.569 175.510 0.072 0.000 1.105 47 N CA -0.372 52.714 53.050 0.060 0.000 0.840 47 N CB 3.020 41.539 38.487 0.054 0.000 1.633 47 N HN -0.212 nan 8.380 nan 0.000 0.476 48 V N 1.736 121.688 119.914 0.064 0.000 2.841 48 V HA 0.731 4.848 4.120 -0.005 0.000 0.310 48 V C -0.811 175.314 176.094 0.051 0.000 1.090 48 V CA -0.239 62.094 62.300 0.054 0.000 0.930 48 V CB 1.926 33.778 31.823 0.048 0.000 1.014 48 V HN 0.894 nan 8.190 nan 0.000 0.425 49 S N 4.764 120.497 115.700 0.056 0.000 2.632 49 S HA 0.926 5.392 4.470 -0.005 0.000 0.289 49 S C -1.164 173.474 174.600 0.064 0.000 1.115 49 S CA -0.592 57.653 58.200 0.076 0.000 0.889 49 S CB 1.878 65.129 63.200 0.085 0.000 1.116 49 S HN 1.547 nan 8.310 nan 0.000 0.486 50 V N 0.225 120.193 119.914 0.091 0.000 3.087 50 V HA 0.856 4.973 4.120 -0.005 0.000 0.306 50 V C -0.978 175.221 176.094 0.176 0.000 1.187 50 V CA 0.162 62.501 62.300 0.064 0.000 0.999 50 V CB 2.122 33.911 31.823 -0.056 0.000 1.049 50 V HN 1.320 nan 8.190 nan 0.000 0.431 51 T N 2.701 117.390 114.554 0.225 0.000 2.883 51 T HA 0.840 5.187 4.350 -0.005 0.000 0.301 51 T C -1.034 173.830 174.700 0.272 0.000 1.158 51 T CA 0.294 62.555 62.100 0.268 0.000 1.007 51 T CB 1.700 70.752 68.868 0.307 0.000 1.186 51 T HN 1.675 nan 8.240 nan 0.000 0.499 52 S N 1.313 117.186 115.700 0.289 0.000 2.596 52 S HA 0.881 5.348 4.470 -0.005 0.000 0.270 52 S C -1.830 172.954 174.600 0.307 0.000 1.155 52 S CA -0.995 57.291 58.200 0.143 0.000 0.827 52 S CB 1.376 64.575 63.200 -0.003 0.000 1.130 52 S HN 1.113 nan 8.310 nan 0.000 0.467 53 W N 0.257 121.589 121.300 0.053 0.000 3.137 53 W HA 0.783 5.439 4.660 -0.006 0.000 0.324 53 W C -2.483 174.062 176.519 0.044 0.000 1.253 53 W CA -1.284 56.093 57.345 0.054 0.000 1.183 53 W CB 0.566 30.052 29.460 0.043 0.000 1.424 53 W HN 0.666 nan 8.180 nan 0.000 0.566 54 L N 2.592 123.921 121.223 0.176 0.000 2.325 54 L HA 0.683 5.020 4.340 -0.005 0.000 0.279 54 L C -0.402 176.616 176.870 0.246 0.000 1.054 54 L CA -1.450 53.453 54.840 0.103 0.000 0.804 54 L CB 1.600 43.719 42.059 0.099 0.000 1.200 54 L HN 0.381 nan 8.230 nan 0.000 0.436 55 V N 2.960 123.003 119.914 0.216 0.000 2.304 55 V HA 0.558 4.675 4.120 -0.005 0.000 0.278 55 V C 0.772 176.939 176.094 0.122 0.000 1.018 55 V CA 0.243 62.654 62.300 0.183 0.000 0.814 55 V CB 0.318 32.253 31.823 0.187 0.000 1.021 55 V HN 1.087 nan 8.190 nan 0.000 0.440 56 G N 5.277 114.135 108.800 0.097 0.000 2.591 56 G HA2 -0.328 3.628 3.960 -0.005 0.000 0.298 56 G HA3 -0.328 3.628 3.960 -0.005 0.000 0.298 56 G C 1.043 175.987 174.900 0.072 0.000 1.195 56 G CA 0.797 45.941 45.100 0.074 0.000 0.989 56 G HN 1.443 nan 8.290 nan 0.000 0.551 57 S N 0.380 116.114 115.700 0.057 0.000 2.556 57 S HA 0.651 5.117 4.470 -0.005 0.000 0.216 57 S C 0.971 175.578 174.600 0.012 0.000 0.970 57 S CA 1.189 59.424 58.200 0.059 0.000 0.912 57 S CB 0.442 63.681 63.200 0.064 0.000 0.790 57 S HN 2.079 nan 8.310 nan 0.000 0.504 58 A N 1.925 124.735 122.820 -0.018 0.000 2.309 58 A HA 0.645 4.962 4.320 -0.005 0.000 0.290 58 A C -0.180 177.234 177.584 -0.284 0.000 1.206 58 A CA -0.551 51.410 52.037 -0.128 0.000 0.850 58 A CB -0.137 18.813 19.000 -0.083 0.000 1.118 58 A HN 0.465 nan 8.150 nan 0.000 0.523 59 I N 2.840 123.113 120.570 -0.495 0.000 2.519 59 I HA 0.239 4.406 4.170 -0.005 0.000 0.287 59 I C -0.161 175.426 176.117 -0.883 0.000 1.047 59 I CA 0.210 61.036 61.300 -0.789 0.000 1.381 59 I CB 0.340 37.479 38.000 -1.434 0.000 1.417 59 I HN 0.631 nan 8.210 nan 0.000 0.540 60 H N 7.904 126.484 119.070 -0.816 0.000 2.658 60 H HA 0.509 5.061 4.556 -0.006 0.000 0.337 60 H C -0.852 173.885 175.328 -0.984 0.000 1.009 60 H CA -0.471 55.004 56.048 -0.955 0.000 1.231 60 H CB 1.480 30.302 29.762 -1.567 0.000 1.508 60 H HN 0.417 nan 8.280 nan 0.000 0.517 61 I N 3.270 123.571 120.570 -0.447 0.000 2.509 61 I HA 0.370 4.537 4.170 -0.005 0.000 0.293 61 I C -0.134 175.974 176.117 -0.014 0.000 1.020 61 I CA -0.935 60.245 61.300 -0.200 0.000 1.088 61 I CB 1.806 39.780 38.000 -0.044 0.000 1.267 61 I HN 0.236 nan 8.210 nan 0.000 0.430 62 R N 4.990 125.530 120.500 0.067 0.000 2.439 62 R HA 0.586 4.922 4.340 -0.005 0.000 0.310 62 R C -1.259 174.908 176.300 -0.222 0.000 0.955 62 R CA -0.823 55.283 56.100 0.010 0.000 0.853 62 R CB 2.159 32.546 30.300 0.144 0.000 1.171 62 R HN 0.327 nan 8.270 nan 0.000 0.449 63 V N 4.614 124.309 119.914 -0.365 0.000 2.398 63 V HA 0.383 4.500 4.120 -0.005 0.000 0.286 63 V C -0.851 174.893 176.094 -0.583 0.000 1.026 63 V CA -0.749 61.234 62.300 -0.528 0.000 0.868 63 V CB 1.301 32.598 31.823 -0.876 0.000 0.982 63 V HN 0.526 nan 8.190 nan 0.000 0.443 64 Y N 3.120 123.358 120.300 -0.102 0.000 2.417 64 Y HA 0.684 5.231 4.550 -0.006 0.000 0.336 64 Y C 0.495 176.387 175.900 -0.013 0.000 0.961 64 Y CA -0.511 57.531 58.100 -0.097 0.000 1.215 64 Y CB 1.519 39.849 38.460 -0.218 0.000 1.120 64 Y HN 0.679 nan 8.280 nan 0.000 0.499 65 A N 2.594 125.516 122.820 0.171 0.000 2.271 65 A HA 0.777 5.094 4.320 -0.005 0.000 0.317 65 A C -0.437 177.251 177.584 0.173 0.000 1.245 65 A CA -0.539 51.623 52.037 0.207 0.000 0.857 65 A CB 0.568 19.789 19.000 0.369 0.000 1.175 65 A HN 0.582 nan 8.150 nan 0.000 0.512 66 S N 0.959 116.737 115.700 0.131 0.000 2.513 66 S HA 0.769 5.235 4.470 -0.005 0.000 0.299 66 S C -0.415 174.242 174.600 0.096 0.000 1.087 66 S CA -0.439 57.828 58.200 0.111 0.000 1.012 66 S CB 1.812 65.067 63.200 0.090 0.000 1.044 66 S HN 0.710 nan 8.310 nan 0.000 0.485 67 T N 2.107 116.715 114.554 0.090 0.000 2.879 67 T HA 0.671 5.018 4.350 -0.005 0.000 0.290 67 T C 0.774 175.511 174.700 0.062 0.000 0.993 67 T CA 0.172 62.315 62.100 0.071 0.000 0.975 67 T CB 1.266 70.178 68.868 0.073 0.000 0.981 67 T HN 1.017 nan 8.240 nan 0.000 0.439 68 G N 3.186 112.016 108.800 0.050 0.000 2.622 68 G HA2 -0.354 3.603 3.960 -0.005 0.000 0.307 68 G HA3 -0.354 3.603 3.960 -0.005 0.000 0.307 68 G C 1.034 175.963 174.900 0.049 0.000 1.226 68 G CA 1.002 46.129 45.100 0.044 0.000 0.997 68 G HN 1.327 nan 8.290 nan 0.000 0.551 69 T N -2.268 112.315 114.554 0.049 0.000 3.145 69 T HA 0.489 4.836 4.350 -0.005 0.000 0.255 69 T C 0.659 175.401 174.700 0.070 0.000 1.039 69 T CA 1.203 63.335 62.100 0.053 0.000 0.928 69 T CB 0.221 69.114 68.868 0.041 0.000 1.029 69 T HN 0.716 nan 8.240 nan 0.000 0.554 70 T N 2.957 117.557 114.554 0.077 0.000 2.743 70 T HA 0.466 4.813 4.350 -0.005 0.000 0.292 70 T C -0.394 174.379 174.700 0.122 0.000 0.972 70 T CA -0.347 61.809 62.100 0.093 0.000 0.967 70 T CB 1.315 70.230 68.868 0.078 0.000 0.926 70 T HN 0.168 nan 8.240 nan 0.000 0.459 71 T N 3.636 118.292 114.554 0.170 0.000 2.771 71 T HA 0.470 4.817 4.350 -0.005 0.000 0.281 71 T C 0.117 174.942 174.700 0.209 0.000 0.982 71 T CA -0.548 61.667 62.100 0.191 0.000 0.978 71 T CB 1.035 70.037 68.868 0.224 0.000 0.930 71 T HN 0.456 nan 8.240 nan 0.000 0.447 72 T N 3.258 117.885 114.554 0.120 0.000 2.797 72 T HA 0.353 4.700 4.350 -0.005 0.000 0.279 72 T C -0.181 174.423 174.700 -0.159 0.000 0.991 72 T CA -0.712 61.371 62.100 -0.029 0.000 0.979 72 T CB 1.481 70.299 68.868 -0.084 0.000 0.943 72 T HN 0.614 nan 8.240 nan 0.000 0.444 73 E N 2.443 122.499 120.200 -0.240 0.000 2.249 73 E HA 0.299 4.646 4.350 -0.005 0.000 0.280 73 E C -1.272 175.029 176.600 -0.499 0.000 1.016 73 E CA -0.721 55.454 56.400 -0.375 0.000 0.830 73 E CB 0.852 30.465 29.700 -0.145 0.000 1.081 73 E HN 0.567 nan 8.360 nan 0.000 0.395 74 W N 3.505 124.770 121.300 -0.058 0.000 2.632 74 W HA 0.425 5.081 4.660 -0.006 0.000 0.328 74 W C -0.906 175.805 176.519 0.320 0.000 1.044 74 W CA -0.662 56.807 57.345 0.207 0.000 1.225 74 W CB 1.462 31.122 29.460 0.333 0.000 1.396 74 W HN 0.403 nan 8.180 nan 0.000 0.499 75 C N 3.094 122.783 119.300 0.647 0.000 2.408 75 C HA 0.440 4.897 4.460 -0.005 0.000 0.321 75 C C -0.643 174.466 174.990 0.199 0.000 1.245 75 C CA -0.739 58.494 59.018 0.359 0.000 1.523 75 C CB 0.639 28.494 27.740 0.191 0.000 2.178 75 C HN 0.726 nan 8.230 nan 0.000 0.488 76 W N 3.928 124.972 121.300 -0.427 0.000 2.417 76 W HA 0.380 5.038 4.660 -0.004 0.000 0.315 76 W C -0.896 175.306 176.519 -0.529 0.000 1.045 76 W CA -0.088 56.761 57.345 -0.828 0.000 1.221 76 W CB 1.317 29.896 29.460 -1.468 0.000 1.309 76 W HN 0.734 nan 8.180 nan 0.000 0.453 77 D N 3.320 123.219 120.400 -0.836 0.000 2.599 77 D HA 0.221 4.858 4.640 -0.005 0.000 0.249 77 D C 1.340 177.147 176.300 -0.822 0.000 1.313 77 D CA 0.358 53.968 54.000 -0.650 0.000 0.815 77 D CB 1.038 41.729 40.800 -0.182 0.000 1.077 77 D HN 0.787 nan 8.370 nan 0.000 0.492 78 G N 2.478 110.497 108.800 -1.302 0.000 2.201 78 G HA2 -0.227 3.729 3.960 -0.005 0.000 0.212 78 G HA3 -0.227 3.729 3.960 -0.005 0.000 0.212 78 G C 0.210 174.608 174.900 -0.835 0.000 0.994 78 G CA -0.094 44.556 45.100 -0.751 0.000 0.644 78 G HN 0.341 nan 8.290 nan 0.000 0.508 79 N N 0.059 118.063 118.700 -1.160 0.000 2.651 79 N HA 0.521 5.258 4.740 -0.005 0.000 0.277 79 N C 0.432 175.474 175.510 -0.779 0.000 1.787 79 N CA 0.844 53.446 53.050 -0.746 0.000 0.818 79 N CB 0.675 38.925 38.487 -0.395 0.000 1.316 79 N HN 1.814 nan 8.380 nan 0.000 0.503 80 G N 0.296 108.344 108.800 -1.254 0.000 2.699 80 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.686 80 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.686 80 G C -1.441 173.255 174.900 -0.340 0.000 1.301 80 G CA -1.077 43.712 45.100 -0.517 0.000 0.816 80 G HN 0.280 nan 8.290 nan 0.000 0.595 81 W N 0.802 122.244 121.300 0.238 0.000 2.316 81 W HA 0.611 5.267 4.660 -0.006 0.000 0.311 81 W C 0.969 177.664 176.519 0.294 0.000 1.217 81 W CA 0.491 58.044 57.345 0.347 0.000 1.199 81 W CB 1.958 31.662 29.460 0.407 0.000 1.202 81 W HN 0.908 nan 8.180 nan 0.000 0.528 82 T N -0.044 114.862 114.554 0.586 0.000 2.903 82 T HA 0.396 4.742 4.350 -0.005 0.000 0.299 82 T C -0.814 174.133 174.700 0.412 0.000 1.093 82 T CA -1.347 61.017 62.100 0.439 0.000 1.002 82 T CB 1.820 70.805 68.868 0.195 0.000 1.127 82 T HN 0.374 nan 8.240 nan 0.000 0.488 83 K N 0.865 121.345 120.400 0.134 0.000 2.350 83 K HA 0.502 4.819 4.320 -0.005 0.000 0.279 83 K C 0.617 177.147 176.600 -0.118 0.000 1.027 83 K CA -0.310 55.787 56.287 -0.317 0.000 0.969 83 K CB 0.133 32.350 32.500 -0.471 0.000 0.954 83 K HN 0.856 nan 8.250 nan 0.000 0.474 84 G N 1.349 110.066 108.800 -0.137 0.000 2.511 84 G HA2 0.413 4.370 3.960 -0.005 0.000 0.316 84 G HA3 0.413 4.370 3.960 -0.005 0.000 0.316 84 G C 0.464 175.368 174.900 0.006 0.000 1.210 84 G CA -0.203 44.891 45.100 -0.011 0.000 0.969 84 G HN 0.727 nan 8.290 nan 0.000 0.492 85 A N -0.850 122.007 122.820 0.062 0.000 2.167 85 A HA 0.151 4.468 4.320 -0.005 0.000 0.214 85 A C 0.909 178.542 177.584 0.082 0.000 1.151 85 A CA 0.100 52.168 52.037 0.052 0.000 0.735 85 A CB -0.702 18.326 19.000 0.046 0.000 0.802 85 A HN 0.656 nan 8.150 nan 0.000 0.467 86 Y N 2.326 122.650 120.300 0.039 0.000 2.811 86 Y HA 0.232 4.779 4.550 -0.005 0.000 0.334 86 Y C 0.774 176.693 175.900 0.031 0.000 1.247 86 Y CA 1.049 59.193 58.100 0.073 0.000 1.526 86 Y CB 0.400 38.976 38.460 0.194 0.000 1.284 86 Y HN 0.282 nan 8.280 nan 0.000 0.586 87 T N 2.063 116.245 114.554 -0.620 0.000 2.883 87 T HA 0.757 5.104 4.350 -0.005 0.000 0.296 87 T C -0.693 173.539 174.700 -0.780 0.000 1.117 87 T CA -0.471 61.340 62.100 -0.482 0.000 1.006 87 T CB 1.423 70.162 68.868 -0.215 0.000 1.191 87 T HN 0.892 nan 8.240 nan 0.000 0.508 88 S N -0.302 115.188 115.700 -0.350 0.000 2.579 88 S HA 0.658 5.124 4.470 -0.005 0.000 0.272 88 S C -0.868 173.686 174.600 -0.077 0.000 1.141 88 S CA -0.874 57.206 58.200 -0.199 0.000 0.843 88 S CB 1.625 64.798 63.200 -0.045 0.000 1.122 88 S HN 0.856 nan 8.310 nan 0.000 0.468 89 T N 2.880 117.404 114.554 -0.051 0.000 3.375 89 T HA 0.412 4.759 4.350 -0.005 0.000 0.363 89 T C -0.182 174.516 174.700 -0.004 0.000 1.837 89 T CA -0.723 61.363 62.100 -0.024 0.000 1.445 89 T CB -0.657 68.195 68.868 -0.028 0.000 1.089 89 T HN 0.541 nan 8.240 nan 0.000 0.722 90 N N 0.000 118.709 118.700 0.014 0.000 1.763 90 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 90 N CA 0.000 53.065 53.050 0.025 0.000 0.885 90 N CB 0.000 38.514 38.487 0.046 0.000 1.341 90 N HN 0.000 nan 8.380 nan 0.000 0.667