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 1kib_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDVAAGASVF SANCAACHMG GRNVIVANKT LSKSDLAKYL KGFDDDAVAA DATA SEQUENCE VAYQVTNGKN AMPGFNGRLS PKQIEDVAAY VVDQAEKGW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.911 174.900 0.019 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 D N 1.307 121.720 120.400 0.021 0.000 2.137 2 D HA -0.126 4.514 4.640 -0.001 0.000 0.193 2 D C 2.696 179.023 176.300 0.046 0.000 0.993 2 D CA 2.169 56.186 54.000 0.029 0.000 0.846 2 D CB -0.290 40.524 40.800 0.024 0.000 0.990 2 D HN 0.163 nan 8.370 nan 0.000 0.448 3 V N 1.535 121.482 119.914 0.054 0.000 2.307 3 V HA -0.185 3.934 4.120 -0.001 0.000 0.245 3 V C 2.724 178.888 176.094 0.117 0.000 1.045 3 V CA 1.969 64.330 62.300 0.101 0.000 1.024 3 V CB -1.097 30.765 31.823 0.064 0.000 0.651 3 V HN 0.330 nan 8.190 nan 0.000 0.449 4 A N 0.114 122.973 122.820 0.064 0.000 1.940 4 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 4 A C 2.352 179.938 177.584 0.003 0.000 1.176 4 A CA 2.285 54.347 52.037 0.042 0.000 0.631 4 A CB -0.680 18.335 19.000 0.024 0.000 0.814 4 A HN 0.601 nan 8.150 nan 0.000 0.446 5 A N -0.828 121.993 122.820 0.001 0.000 1.970 5 A HA 0.286 4.605 4.320 -0.001 0.000 0.216 5 A C 2.339 179.892 177.584 -0.052 0.000 1.170 5 A CA 1.417 53.443 52.037 -0.019 0.000 0.645 5 A CB -1.155 17.843 19.000 -0.003 0.000 0.816 5 A HN 0.709 nan 8.150 nan 0.000 0.447 6 G N -0.079 108.700 108.800 -0.036 0.000 2.450 6 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.220 6 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.220 6 G C 1.665 176.350 174.900 -0.359 0.000 1.130 6 G CA 1.387 46.445 45.100 -0.069 0.000 0.760 6 G HN 0.728 nan 8.290 nan 0.000 0.557 7 A N 0.951 123.457 122.820 -0.522 0.000 1.877 7 A HA -0.018 4.301 4.320 -0.001 0.000 0.216 7 A C 2.733 180.120 177.584 -0.329 0.000 1.186 7 A CA 2.313 53.854 52.037 -0.827 0.000 0.620 7 A CB -0.661 18.136 19.000 -0.339 0.000 0.822 7 A HN 0.334 nan 8.150 nan 0.000 0.443 8 S N -0.195 115.408 115.700 -0.161 0.000 2.348 8 S HA -0.151 4.318 4.470 -0.001 0.000 0.221 8 S C 1.909 176.476 174.600 -0.056 0.000 1.033 8 S CA 1.516 59.675 58.200 -0.070 0.000 1.010 8 S CB -0.750 62.425 63.200 -0.042 0.000 0.891 8 S HN 0.359 nan 8.310 nan 0.000 0.442 9 V N 1.496 121.369 119.914 -0.069 0.000 2.282 9 V HA -0.218 3.902 4.120 -0.001 0.000 0.249 9 V C 1.922 177.973 176.094 -0.071 0.000 1.057 9 V CA 2.036 64.300 62.300 -0.061 0.000 1.032 9 V CB -0.875 30.914 31.823 -0.058 0.000 0.645 9 V HN 0.431 nan 8.190 nan 0.000 0.447 10 F N 2.028 121.849 119.950 -0.214 0.000 2.069 10 F HA -0.247 4.279 4.527 -0.001 0.000 0.298 10 F C 2.804 178.565 175.800 -0.064 0.000 1.113 10 F CA 1.978 59.887 58.000 -0.152 0.000 1.214 10 F CB -0.475 38.373 39.000 -0.255 0.000 0.978 10 F HN 0.256 nan 8.300 nan 0.000 0.474 11 S N 0.486 116.284 115.700 0.162 0.000 2.368 11 S HA -0.164 4.305 4.470 -0.001 0.000 0.225 11 S C 2.240 176.838 174.600 -0.003 0.000 1.030 11 S CA 0.922 59.195 58.200 0.121 0.000 0.999 11 S CB -1.306 61.965 63.200 0.117 0.000 0.844 11 S HN 0.421 nan 8.310 nan 0.000 0.459 12 A N 2.103 124.911 122.820 -0.020 0.000 2.015 12 A HA 0.045 4.364 4.320 -0.001 0.000 0.219 12 A C 1.831 179.393 177.584 -0.037 0.000 1.163 12 A CA 1.574 53.598 52.037 -0.021 0.000 0.646 12 A CB -0.580 18.413 19.000 -0.012 0.000 0.806 12 A HN 0.703 nan 8.150 nan 0.000 0.448 13 N N -2.944 115.694 118.700 -0.104 0.000 2.297 13 N HA 0.086 4.825 4.740 -0.001 0.000 0.208 13 N C 0.914 176.307 175.510 -0.194 0.000 1.176 13 N CA 0.741 53.739 53.050 -0.086 0.000 0.882 13 N CB 0.597 39.020 38.487 -0.107 0.000 1.134 13 N HN 0.430 nan 8.380 nan 0.000 0.489 14 C N -0.438 118.577 119.300 -0.475 0.000 2.800 14 C HA 0.477 4.936 4.460 -0.001 0.000 0.379 14 C C 2.588 177.251 174.990 -0.545 0.000 1.304 14 C CA -0.193 58.447 59.018 -0.629 0.000 1.960 14 C CB -0.586 26.430 27.740 -1.207 0.000 2.599 14 C HN 0.427 nan 8.230 nan 0.000 0.578 15 A N 1.626 124.134 122.820 -0.520 0.000 2.084 15 A HA 0.008 4.327 4.320 -0.001 0.000 0.221 15 A C 2.300 179.860 177.584 -0.040 0.000 1.161 15 A CA 2.068 54.064 52.037 -0.068 0.000 0.653 15 A CB -0.730 18.344 19.000 0.123 0.000 0.802 15 A HN 0.630 nan 8.150 nan 0.000 0.457 16 A N -1.161 121.609 122.820 -0.084 0.000 1.892 16 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 16 A C 2.118 179.642 177.584 -0.100 0.000 1.188 16 A CA 1.956 53.954 52.037 -0.066 0.000 0.631 16 A CB -0.977 17.989 19.000 -0.056 0.000 0.822 16 A HN 0.736 nan 8.150 nan 0.000 0.447 17 C N -2.505 116.688 119.300 -0.178 0.000 3.065 17 C HA 0.316 4.775 4.460 -0.001 0.000 0.285 17 C C 1.049 175.778 174.990 -0.433 0.000 1.257 17 C CA -0.328 58.500 59.018 -0.317 0.000 1.691 17 C CB -0.860 26.617 27.740 -0.438 0.000 2.089 17 C HN 0.632 nan 8.230 nan 0.000 0.630 18 H N 1.192 120.225 119.070 -0.062 0.000 2.505 18 H HA 0.244 4.799 4.556 -0.001 0.000 0.260 18 H C 0.395 175.759 175.328 0.060 0.000 1.168 18 H CA -0.132 55.903 56.048 -0.022 0.000 0.945 18 H CB -0.218 29.569 29.762 0.042 0.000 1.800 18 H HN 0.557 nan 8.280 nan 0.000 0.586 19 M N -0.944 118.723 119.600 0.113 0.000 2.248 19 M HA 0.263 4.743 4.480 -0.001 0.000 0.345 19 M C 1.152 177.473 176.300 0.034 0.000 1.243 19 M CA 1.086 56.467 55.300 0.135 0.000 1.090 19 M CB 0.479 33.127 32.600 0.080 0.000 1.683 19 M HN 0.311 nan 8.290 nan 0.000 0.450 20 G N 1.685 110.515 108.800 0.051 0.000 2.166 20 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.260 20 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.260 20 G C 0.872 175.531 174.900 -0.401 0.000 0.986 20 G CA 0.558 45.640 45.100 -0.031 0.000 0.683 20 G HN 2.157 nan 8.290 nan 0.000 0.527 21 G N -1.588 106.740 108.800 -0.787 0.000 2.148 21 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.254 21 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.254 21 G C 0.610 175.102 174.900 -0.680 0.000 0.981 21 G CA 1.381 45.542 45.100 -1.565 0.000 0.670 21 G HN 1.087 nan 8.290 nan 0.000 0.528 22 R N -0.672 119.650 120.500 -0.295 0.000 2.523 22 R HA 0.649 4.988 4.340 -0.001 0.000 0.229 22 R C 0.071 176.372 176.300 0.003 0.000 1.265 22 R CA -0.591 55.431 56.100 -0.131 0.000 1.081 22 R CB 0.311 30.558 30.300 -0.090 0.000 1.540 22 R HN 0.118 nan 8.270 nan 0.000 0.560 23 N N 0.052 118.738 118.700 -0.023 0.000 2.607 23 N HA 0.086 4.825 4.740 -0.001 0.000 0.271 23 N C 0.033 175.485 175.510 -0.098 0.000 1.142 23 N CA -0.094 52.926 53.050 -0.049 0.000 0.810 23 N CB 1.768 40.256 38.487 0.002 0.000 1.306 23 N HN 0.321 nan 8.380 nan 0.000 0.536 24 V N 3.055 122.887 119.914 -0.138 0.000 2.759 24 V HA -0.127 3.992 4.120 -0.001 0.000 0.256 24 V C 1.728 177.763 176.094 -0.099 0.000 1.080 24 V CA 1.104 63.341 62.300 -0.106 0.000 1.101 24 V CB -0.326 31.432 31.823 -0.108 0.000 0.698 24 V HN 0.567 nan 8.190 nan 0.000 0.477 25 I N -0.870 119.628 120.570 -0.119 0.000 2.522 25 I HA 0.051 4.220 4.170 -0.001 0.000 0.240 25 I C 0.898 176.969 176.117 -0.076 0.000 1.078 25 I CA 1.025 62.269 61.300 -0.093 0.000 1.422 25 I CB -0.065 37.875 38.000 -0.099 0.000 1.188 25 I HN -0.035 nan 8.210 nan 0.000 0.442 26 V N 2.039 121.904 119.914 -0.080 0.000 2.240 26 V HA 0.446 4.565 4.120 -0.001 0.000 0.265 26 V C 1.287 177.332 176.094 -0.082 0.000 1.073 26 V CA -0.146 62.106 62.300 -0.080 0.000 0.857 26 V CB -0.018 31.751 31.823 -0.090 0.000 1.114 26 V HN 0.394 nan 8.190 nan 0.000 0.469 27 A N 4.929 127.708 122.820 -0.067 0.000 1.899 27 A HA -0.301 4.019 4.320 -0.001 0.000 0.230 27 A C 1.971 179.522 177.584 -0.056 0.000 1.593 27 A CA 2.849 54.853 52.037 -0.054 0.000 0.728 27 A CB -0.643 18.333 19.000 -0.040 0.000 0.848 27 A HN 0.896 nan 8.150 nan 0.000 0.490 28 N N -0.849 117.806 118.700 -0.074 0.000 2.521 28 N HA -0.050 4.690 4.740 -0.001 0.000 0.188 28 N C -0.190 175.226 175.510 -0.156 0.000 1.146 28 N CA 0.593 53.601 53.050 -0.071 0.000 0.893 28 N CB -0.007 38.453 38.487 -0.046 0.000 0.975 28 N HN 0.396 nan 8.380 nan 0.000 0.451 29 K N 1.928 122.210 120.400 -0.196 0.000 2.598 29 K HA 0.120 4.440 4.320 -0.001 0.000 0.226 29 K C 0.428 177.003 176.600 -0.042 0.000 1.156 29 K CA -0.120 56.031 56.287 -0.226 0.000 1.122 29 K CB 0.543 32.891 32.500 -0.253 0.000 1.739 29 K HN 0.327 nan 8.250 nan 0.000 0.472 30 T N -2.666 111.884 114.554 -0.006 0.000 2.814 30 T HA 0.362 4.711 4.350 -0.001 0.000 0.284 30 T C 1.009 175.684 174.700 -0.041 0.000 0.998 30 T CA -0.704 61.386 62.100 -0.017 0.000 0.935 30 T CB 0.669 69.508 68.868 -0.048 0.000 1.167 30 T HN 0.289 nan 8.240 nan 0.000 0.545 31 L N 1.579 122.729 121.223 -0.122 0.000 2.912 31 L HA 0.272 4.611 4.340 -0.001 0.000 0.240 31 L C 0.821 177.796 176.870 0.175 0.000 1.262 31 L CA -0.592 54.224 54.840 -0.040 0.000 1.058 31 L CB -0.537 41.466 42.059 -0.093 0.000 1.383 31 L HN 0.715 nan 8.230 nan 0.000 0.512 32 S N -1.730 114.025 115.700 0.091 0.000 2.586 32 S HA 0.216 4.685 4.470 -0.001 0.000 0.274 32 S C 1.020 175.666 174.600 0.076 0.000 1.281 32 S CA -0.779 57.524 58.200 0.172 0.000 1.035 32 S CB 2.363 65.626 63.200 0.105 0.000 0.962 32 S HN 0.206 nan 8.310 nan 0.000 0.512 33 K N 1.613 122.071 120.400 0.097 0.000 2.059 33 K HA -0.197 4.122 4.320 -0.001 0.000 0.212 33 K C 2.163 178.772 176.600 0.015 0.000 1.050 33 K CA 2.081 58.409 56.287 0.069 0.000 0.927 33 K CB -0.673 31.911 32.500 0.140 0.000 0.714 33 K HN 0.776 nan 8.250 nan 0.000 0.447 34 S N 1.411 117.134 115.700 0.037 0.000 2.368 34 S HA -0.207 4.262 4.470 -0.001 0.000 0.226 34 S C 1.492 176.077 174.600 -0.025 0.000 1.044 34 S CA 1.967 60.177 58.200 0.017 0.000 1.062 34 S CB -0.550 62.668 63.200 0.030 0.000 0.931 34 S HN 0.383 nan 8.310 nan 0.000 0.440 35 D N 0.974 121.377 120.400 0.004 0.000 2.103 35 D HA 0.060 4.699 4.640 -0.001 0.000 0.199 35 D C 1.916 178.210 176.300 -0.010 0.000 0.978 35 D CA 0.367 54.410 54.000 0.072 0.000 0.829 35 D CB -0.523 40.387 40.800 0.183 0.000 0.981 35 D HN 0.097 nan 8.370 nan 0.000 0.464 36 L N 1.103 122.220 121.223 -0.177 0.000 2.043 36 L HA -0.153 4.186 4.340 -0.001 0.000 0.212 36 L C 2.286 178.807 176.870 -0.581 0.000 1.075 36 L CA 1.427 55.965 54.840 -0.505 0.000 0.752 36 L CB -1.121 40.366 42.059 -0.952 0.000 0.891 36 L HN -0.026 nan 8.230 nan 0.000 0.432 37 A N -1.230 121.383 122.820 -0.344 0.000 1.873 37 A HA -0.240 4.079 4.320 -0.001 0.000 0.215 37 A C 2.449 180.011 177.584 -0.036 0.000 1.186 37 A CA 1.803 53.874 52.037 0.058 0.000 0.616 37 A CB -0.452 18.650 19.000 0.170 0.000 0.823 37 A HN 0.377 nan 8.150 nan 0.000 0.442 38 K N -1.580 118.709 120.400 -0.185 0.000 2.002 38 K HA -0.170 4.150 4.320 -0.001 0.000 0.209 38 K C 1.611 177.945 176.600 -0.444 0.000 1.048 38 K CA 2.084 58.126 56.287 -0.407 0.000 0.930 38 K CB -0.265 31.798 32.500 -0.728 0.000 0.714 38 K HN 0.635 nan 8.250 nan 0.000 0.438 39 Y N -0.213 120.076 120.300 -0.018 0.000 2.507 39 Y HA 0.223 4.772 4.550 -0.001 0.000 0.263 39 Y C 0.598 176.504 175.900 0.010 0.000 1.093 39 Y CA -0.534 57.564 58.100 -0.003 0.000 1.285 39 Y CB 0.458 38.913 38.460 -0.008 0.000 1.115 39 Y HN -0.079 nan 8.280 nan 0.000 0.533 40 L N 2.366 123.659 121.223 0.116 0.000 2.331 40 L HA 0.174 4.513 4.340 -0.001 0.000 0.278 40 L C -0.182 176.777 176.870 0.149 0.000 1.106 40 L CA -0.576 54.335 54.840 0.118 0.000 0.824 40 L CB 0.517 42.607 42.059 0.052 0.000 1.142 40 L HN -0.055 nan 8.230 nan 0.000 0.443 41 K N 3.289 123.774 120.400 0.141 0.000 2.383 41 K HA 0.181 4.500 4.320 -0.001 0.000 0.286 41 K C 0.839 177.498 176.600 0.098 0.000 1.051 41 K CA 0.585 56.934 56.287 0.105 0.000 0.974 41 K CB 0.629 33.177 32.500 0.079 0.000 0.968 41 K HN 0.896 nan 8.250 nan 0.000 0.475 42 G N 3.073 111.925 108.800 0.086 0.000 2.143 42 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.248 42 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.248 42 G C 0.621 175.581 174.900 0.099 0.000 0.991 42 G CA 0.228 45.362 45.100 0.057 0.000 0.689 42 G HN 0.605 nan 8.290 nan 0.000 0.522 43 F N 2.396 122.355 119.950 0.013 0.000 2.216 43 F HA -0.034 4.492 4.527 -0.001 0.000 0.300 43 F C 2.245 178.049 175.800 0.006 0.000 1.085 43 F CA 2.165 60.177 58.000 0.020 0.000 1.326 43 F CB 0.078 39.097 39.000 0.031 0.000 1.027 43 F HN 0.349 nan 8.300 nan 0.000 0.497 44 D N -1.349 119.000 120.400 -0.085 0.000 2.347 44 D HA -0.131 4.508 4.640 -0.001 0.000 0.215 44 D C 1.245 177.452 176.300 -0.154 0.000 0.976 44 D CA 0.763 54.663 54.000 -0.167 0.000 0.884 44 D CB -0.562 40.216 40.800 -0.035 0.000 0.915 44 D HN 0.353 nan 8.370 nan 0.000 0.526 45 D N 0.309 120.640 120.400 -0.115 0.000 2.232 45 D HA -0.045 4.594 4.640 -0.001 0.000 0.220 45 D C 0.016 176.249 176.300 -0.112 0.000 0.982 45 D CA 0.749 54.695 54.000 -0.090 0.000 0.892 45 D CB 0.340 41.108 40.800 -0.054 0.000 1.040 45 D HN 0.080 nan 8.370 nan 0.000 0.463 46 D N -0.393 119.943 120.400 -0.107 0.000 2.358 46 D HA 0.364 5.003 4.640 -0.001 0.000 0.253 46 D C 0.556 176.797 176.300 -0.099 0.000 1.288 46 D CA -0.330 53.613 54.000 -0.096 0.000 0.950 46 D CB 1.400 42.175 40.800 -0.043 0.000 1.197 46 D HN -0.047 nan 8.370 nan 0.000 0.550 47 A N 2.826 125.510 122.820 -0.226 0.000 1.859 47 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 47 A C 2.168 179.804 177.584 0.087 0.000 1.209 47 A CA 2.044 53.950 52.037 -0.218 0.000 0.639 47 A CB -0.769 18.011 19.000 -0.367 0.000 0.835 47 A HN 0.448 nan 8.150 nan 0.000 0.450 48 V N -0.088 119.854 119.914 0.047 0.000 2.220 48 V HA -0.344 3.775 4.120 -0.001 0.000 0.250 48 V C 3.084 179.241 176.094 0.106 0.000 1.056 48 V CA 2.574 64.925 62.300 0.085 0.000 1.016 48 V CB -1.606 30.245 31.823 0.047 0.000 0.639 48 V HN 0.721 nan 8.190 nan 0.000 0.446 49 A N -0.007 122.858 122.820 0.076 0.000 1.884 49 A HA -0.280 4.039 4.320 -0.001 0.000 0.219 49 A C 2.459 180.131 177.584 0.146 0.000 1.197 49 A CA 3.088 55.181 52.037 0.093 0.000 0.637 49 A CB -1.168 17.861 19.000 0.049 0.000 0.827 49 A HN 0.719 nan 8.150 nan 0.000 0.450 50 A N -0.707 122.199 122.820 0.143 0.000 1.869 50 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 50 A C 2.282 180.015 177.584 0.249 0.000 1.203 50 A CA 2.413 54.568 52.037 0.197 0.000 0.638 50 A CB -1.289 17.861 19.000 0.251 0.000 0.831 50 A HN 0.590 nan 8.150 nan 0.000 0.450 51 V N -0.116 119.939 119.914 0.236 0.000 2.233 51 V HA -0.287 3.832 4.120 -0.001 0.000 0.247 51 V C 3.076 179.270 176.094 0.167 0.000 1.050 51 V CA 2.223 64.639 62.300 0.194 0.000 1.010 51 V CB -1.589 30.347 31.823 0.188 0.000 0.637 51 V HN 0.674 nan 8.190 nan 0.000 0.444 52 A N -0.750 122.166 122.820 0.160 0.000 1.903 52 A HA -0.340 3.979 4.320 -0.001 0.000 0.219 52 A C 2.185 179.859 177.584 0.149 0.000 1.191 52 A CA 2.544 54.660 52.037 0.133 0.000 0.638 52 A CB -0.973 18.101 19.000 0.124 0.000 0.823 52 A HN 0.673 nan 8.150 nan 0.000 0.451 53 Y N 0.303 120.648 120.300 0.074 0.000 2.128 53 Y HA -0.300 4.250 4.550 -0.001 0.000 0.284 53 Y C 2.635 178.583 175.900 0.079 0.000 1.154 53 Y CA 2.597 60.740 58.100 0.071 0.000 1.149 53 Y CB -0.570 37.931 38.460 0.068 0.000 0.976 53 Y HN 0.485 nan 8.280 nan 0.000 0.505 54 Q N -0.103 119.782 119.800 0.142 0.000 2.030 54 Q HA -0.178 4.162 4.340 -0.001 0.000 0.204 54 Q C 2.157 178.176 176.000 0.031 0.000 0.986 54 Q CA 2.872 58.718 55.803 0.072 0.000 0.843 54 Q CB -0.672 28.144 28.738 0.130 0.000 0.904 54 Q HN 0.380 nan 8.270 nan 0.000 0.420 55 V N 0.398 120.348 119.914 0.060 0.000 2.324 55 V HA -0.325 3.794 4.120 -0.001 0.000 0.250 55 V C 2.244 178.411 176.094 0.121 0.000 1.060 55 V CA 2.252 64.597 62.300 0.075 0.000 1.042 55 V CB -1.177 30.646 31.823 -0.000 0.000 0.650 55 V HN 0.539 nan 8.190 nan 0.000 0.450 56 T N 0.357 114.925 114.554 0.024 0.000 2.737 56 T HA -0.123 4.226 4.350 -0.001 0.000 0.265 56 T C 1.607 176.275 174.700 -0.053 0.000 1.038 56 T CA 1.651 63.750 62.100 -0.003 0.000 1.144 56 T CB -0.281 68.552 68.868 -0.058 0.000 0.866 56 T HN 0.527 nan 8.240 nan 0.000 0.434 57 N N 0.564 119.160 118.700 -0.172 0.000 2.356 57 N HA 0.248 4.988 4.740 -0.001 0.000 0.178 57 N C 1.190 176.652 175.510 -0.080 0.000 1.075 57 N CA 0.656 53.602 53.050 -0.175 0.000 0.889 57 N CB 0.547 38.821 38.487 -0.355 0.000 0.999 57 N HN 0.525 nan 8.380 nan 0.000 0.464 58 G N 1.564 110.353 108.800 -0.019 0.000 2.796 58 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.226 58 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.226 58 G C -0.620 174.288 174.900 0.014 0.000 1.381 58 G CA -0.219 44.898 45.100 0.028 0.000 0.867 58 G HN 0.387 nan 8.290 nan 0.000 0.552 59 K N 0.319 120.736 120.400 0.028 0.000 2.578 59 K HA 0.340 4.659 4.320 -0.001 0.000 0.263 59 K C 0.757 177.370 176.600 0.020 0.000 0.973 59 K CA -0.022 56.283 56.287 0.029 0.000 0.909 59 K CB 0.257 32.788 32.500 0.052 0.000 1.326 59 K HN 1.056 nan 8.250 nan 0.000 0.440 60 N N 1.206 119.912 118.700 0.010 0.000 1.170 60 N HA -0.362 4.377 4.740 -0.001 0.000 0.121 60 N C 1.029 176.534 175.510 -0.008 0.000 0.786 60 N CA 1.999 55.049 53.050 -0.000 0.000 0.876 60 N CB -1.410 37.076 38.487 -0.002 0.000 1.094 60 N HN 0.706 nan 8.380 nan 0.000 0.586 61 A N 0.670 123.482 122.820 -0.014 0.000 2.032 61 A HA -0.084 4.235 4.320 -0.001 0.000 0.221 61 A C 1.375 178.948 177.584 -0.018 0.000 1.165 61 A CA 1.627 53.650 52.037 -0.023 0.000 0.645 61 A CB -0.307 18.674 19.000 -0.032 0.000 0.807 61 A HN 0.516 nan 8.150 nan 0.000 0.453 62 M N 1.906 121.510 119.600 0.007 0.000 2.146 62 M HA 0.245 4.724 4.480 -0.001 0.000 0.352 62 M C -2.370 173.943 176.300 0.022 0.000 1.343 62 M CA -2.338 52.986 55.300 0.039 0.000 1.115 62 M CB 1.184 33.845 32.600 0.101 0.000 1.657 62 M HN 0.023 nan 8.290 nan 0.000 0.471 63 P HA 0.255 nan 4.420 nan 0.000 0.274 63 P C -0.422 176.824 177.300 -0.090 0.000 1.237 63 P CA -0.242 62.788 63.100 -0.117 0.000 0.793 63 P CB 0.698 32.250 31.700 -0.247 0.000 0.977 64 G N -0.118 108.610 108.800 -0.121 0.000 2.477 64 G HA2 0.447 4.406 3.960 -0.001 0.000 0.304 64 G HA3 0.447 4.406 3.960 -0.001 0.000 0.304 64 G C -0.715 174.104 174.900 -0.134 0.000 1.175 64 G CA -0.530 44.570 45.100 -0.000 0.000 0.907 64 G HN 0.335 nan 8.290 nan 0.000 0.509 65 F N -0.007 119.923 119.950 -0.033 0.000 2.735 65 F HA 0.217 4.743 4.527 -0.002 0.000 0.304 65 F C 1.799 177.585 175.800 -0.023 0.000 1.119 65 F CA -0.936 57.049 58.000 -0.025 0.000 1.280 65 F CB 0.088 39.077 39.000 -0.018 0.000 0.994 65 F HN 0.486 nan 8.300 nan 0.000 0.520 66 N N 1.287 120.038 118.700 0.085 0.000 2.036 66 N HA -0.205 4.535 4.740 -0.001 0.000 0.199 66 N C 2.289 177.822 175.510 0.038 0.000 1.036 66 N CA 2.316 55.393 53.050 0.046 0.000 0.870 66 N CB -0.390 38.100 38.487 0.005 0.000 1.055 66 N HN 0.328 nan 8.380 nan 0.000 0.436 67 G N -0.618 108.189 108.800 0.012 0.000 2.408 67 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.215 67 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.215 67 G C 1.621 176.535 174.900 0.024 0.000 1.156 67 G CA 0.233 45.338 45.100 0.008 0.000 0.793 67 G HN 0.270 nan 8.290 nan 0.000 0.535 68 R N -1.081 119.440 120.500 0.034 0.000 2.081 68 R HA 0.067 4.406 4.340 -0.001 0.000 0.235 68 R C 0.086 176.446 176.300 0.099 0.000 1.131 68 R CA 0.377 56.515 56.100 0.064 0.000 0.960 68 R CB -0.290 30.054 30.300 0.073 0.000 0.856 68 R HN 0.206 nan 8.270 nan 0.000 0.436 69 L N 0.514 121.817 121.223 0.134 0.000 2.334 69 L HA 0.194 4.533 4.340 -0.001 0.000 0.275 69 L C 0.232 177.141 176.870 0.064 0.000 1.036 69 L CA -0.308 54.591 54.840 0.097 0.000 0.807 69 L CB 1.679 43.799 42.059 0.101 0.000 1.231 69 L HN 0.069 nan 8.230 nan 0.000 0.438 70 S N 1.892 117.618 115.700 0.044 0.000 2.601 70 S HA 0.383 4.852 4.470 -0.001 0.000 0.271 70 S C -1.976 172.645 174.600 0.036 0.000 1.305 70 S CA -0.980 57.241 58.200 0.035 0.000 1.022 70 S CB 0.723 63.939 63.200 0.027 0.000 0.940 70 S HN 0.503 nan 8.310 nan 0.000 0.525 71 P HA -0.170 nan 4.420 nan 0.000 0.217 71 P C 1.436 178.757 177.300 0.035 0.000 1.151 71 P CA 1.311 64.433 63.100 0.037 0.000 0.849 71 P CB 0.099 31.820 31.700 0.035 0.000 0.787 72 K N -0.110 120.308 120.400 0.029 0.000 2.001 72 K HA -0.196 4.123 4.320 -0.001 0.000 0.208 72 K C 2.198 178.813 176.600 0.025 0.000 1.048 72 K CA 1.502 57.805 56.287 0.026 0.000 0.932 72 K CB -0.368 32.145 32.500 0.021 0.000 0.715 72 K HN 0.089 nan 8.250 nan 0.000 0.437 73 Q N 0.389 120.202 119.800 0.021 0.000 2.152 73 Q HA -0.177 4.162 4.340 -0.001 0.000 0.206 73 Q C 2.117 178.123 176.000 0.011 0.000 0.985 73 Q CA 1.849 57.660 55.803 0.013 0.000 0.863 73 Q CB -0.133 28.612 28.738 0.012 0.000 0.904 73 Q HN 0.431 nan 8.270 nan 0.000 0.422 74 I N 0.252 120.833 120.570 0.019 0.000 2.252 74 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 74 I C 2.223 178.364 176.117 0.040 0.000 1.102 74 I CA 0.977 62.289 61.300 0.019 0.000 1.385 74 I CB -0.404 37.617 38.000 0.034 0.000 1.064 74 I HN 0.236 nan 8.210 nan 0.000 0.414 75 E N 1.142 121.369 120.200 0.044 0.000 2.023 75 E HA -0.244 4.105 4.350 -0.001 0.000 0.196 75 E C 1.791 178.426 176.600 0.058 0.000 1.003 75 E CA 1.708 58.139 56.400 0.052 0.000 0.809 75 E CB -0.152 29.574 29.700 0.043 0.000 0.755 75 E HN 0.431 nan 8.360 nan 0.000 0.449 76 D N 0.417 120.846 120.400 0.048 0.000 2.126 76 D HA -0.171 4.468 4.640 -0.001 0.000 0.190 76 D C 1.969 178.322 176.300 0.088 0.000 1.001 76 D CA 0.927 54.960 54.000 0.054 0.000 0.841 76 D CB -0.606 40.213 40.800 0.031 0.000 0.949 76 D HN 0.031 nan 8.370 nan 0.000 0.446 77 V N 0.542 120.502 119.914 0.078 0.000 2.427 77 V HA -0.195 3.924 4.120 -0.001 0.000 0.248 77 V C 2.154 178.376 176.094 0.215 0.000 1.051 77 V CA 2.140 64.523 62.300 0.138 0.000 1.048 77 V CB -0.497 31.366 31.823 0.067 0.000 0.666 77 V HN 0.221 nan 8.190 nan 0.000 0.456 78 A N -0.080 122.825 122.820 0.141 0.000 1.902 78 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 78 A C 2.451 180.119 177.584 0.140 0.000 1.181 78 A CA 2.134 54.257 52.037 0.145 0.000 0.623 78 A CB -1.059 18.009 19.000 0.114 0.000 0.818 78 A HN 0.812 nan 8.150 nan 0.000 0.443 79 A N -1.375 121.514 122.820 0.116 0.000 1.908 79 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 79 A C 2.143 179.773 177.584 0.077 0.000 1.181 79 A CA 1.796 53.882 52.037 0.081 0.000 0.627 79 A CB -0.841 18.200 19.000 0.068 0.000 0.818 79 A HN 0.792 nan 8.150 nan 0.000 0.445 80 Y N 0.715 121.006 120.300 -0.014 0.000 2.114 80 Y HA -0.192 4.358 4.550 -0.001 0.000 0.284 80 Y C 2.339 178.156 175.900 -0.138 0.000 1.143 80 Y CA 2.058 60.114 58.100 -0.074 0.000 1.135 80 Y CB -0.562 37.879 38.460 -0.031 0.000 0.980 80 Y HN 0.054 nan 8.280 nan 0.000 0.499 81 V N -0.355 119.592 119.914 0.054 0.000 2.282 81 V HA -0.384 3.736 4.120 -0.001 0.000 0.249 81 V C 2.393 178.406 176.094 -0.136 0.000 1.057 81 V CA 2.014 64.309 62.300 -0.009 0.000 1.032 81 V CB -1.162 30.815 31.823 0.258 0.000 0.645 81 V HN 0.414 nan 8.190 nan 0.000 0.447 82 V N 0.431 120.332 119.914 -0.022 0.000 2.261 82 V HA -0.325 3.794 4.120 -0.001 0.000 0.246 82 V C 2.319 178.327 176.094 -0.143 0.000 1.047 82 V CA 2.519 64.826 62.300 0.011 0.000 1.015 82 V CB -0.814 31.049 31.823 0.066 0.000 0.642 82 V HN 0.669 nan 8.190 nan 0.000 0.446 83 D N -0.738 119.530 120.400 -0.219 0.000 2.123 83 D HA -0.209 4.431 4.640 -0.001 0.000 0.196 83 D C 2.264 178.283 176.300 -0.469 0.000 0.992 83 D CA 1.305 55.138 54.000 -0.279 0.000 0.833 83 D CB -0.064 40.590 40.800 -0.242 0.000 0.954 83 D HN 0.319 nan 8.370 nan 0.000 0.455 84 Q N -0.346 118.973 119.800 -0.802 0.000 2.119 84 Q HA -0.031 4.308 4.340 -0.001 0.000 0.201 84 Q C 2.193 177.487 176.000 -1.177 0.000 0.972 84 Q CA 1.226 56.298 55.803 -1.219 0.000 0.847 84 Q CB -0.328 27.123 28.738 -2.144 0.000 0.903 84 Q HN 0.422 nan 8.270 nan 0.000 0.433 85 A N 1.002 123.356 122.820 -0.777 0.000 1.969 85 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 85 A C 1.945 179.434 177.584 -0.158 0.000 1.169 85 A CA 0.993 52.849 52.037 -0.301 0.000 0.635 85 A CB -0.155 18.874 19.000 0.049 0.000 0.810 85 A HN 0.167 nan 8.150 nan 0.000 0.445 86 E N -0.114 119.985 120.200 -0.169 0.000 2.110 86 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 86 E C 1.846 178.376 176.600 -0.117 0.000 0.988 86 E CA 1.008 57.351 56.400 -0.095 0.000 0.804 86 E CB -0.127 29.515 29.700 -0.097 0.000 0.745 86 E HN 0.471 nan 8.360 nan 0.000 0.458 87 K N -0.289 119.992 120.400 -0.197 0.000 2.314 87 K HA -0.031 4.288 4.320 -0.001 0.000 0.198 87 K C 0.751 177.274 176.600 -0.128 0.000 1.045 87 K CA 0.991 57.182 56.287 -0.160 0.000 0.988 87 K CB 0.564 32.947 32.500 -0.195 0.000 0.783 87 K HN 0.231 nan 8.250 nan 0.000 0.484 88 G N 0.629 109.328 108.800 -0.169 0.000 2.151 88 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.156 88 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.156 88 G C -0.484 174.469 174.900 0.089 0.000 1.017 88 G CA -0.109 44.982 45.100 -0.015 0.000 0.686 88 G HN 0.250 nan 8.290 nan 0.000 0.503 89 W N 0.000 121.245 121.300 -0.091 0.000 2.388 89 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 89 W CA 0.000 57.290 57.345 -0.092 0.000 1.226 89 W CB 0.000 29.416 29.460 -0.074 0.000 1.126 89 W HN 0.000 nan 8.180 nan 0.000 0.535