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 1sfk_1_G DATA FIRST_RESID 24 DATA SEQUENCE LSLTGLKRAM LSLIDGRGPT RFVLALLAFF RFTAIAPTRA VLDRWRSVNK DATA SEQUENCE QTAMKHLLSF KKELGTLTSA INR 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 24 L HA 0.000 nan 4.340 nan 0.000 0.000 24 L C 0.000 176.877 176.870 0.012 0.000 0.000 24 L CA 0.000 54.845 54.840 0.009 0.000 0.000 24 L CB 0.000 42.062 42.059 0.005 0.000 0.000 25 S N 0.160 115.863 115.700 0.004 0.000 2.368 25 S HA -0.066 4.404 4.470 0.000 0.000 0.224 25 S C 1.647 176.247 174.600 -0.001 0.000 1.029 25 S CA 2.027 60.227 58.200 -0.000 0.000 0.988 25 S CB -0.262 62.933 63.200 -0.007 0.000 0.838 25 S HN 0.319 nan 8.310 nan 0.000 0.462 26 L N 0.754 121.975 121.223 -0.003 0.000 2.027 26 L HA -0.062 4.278 4.340 0.000 0.000 0.206 26 L C 2.410 179.276 176.870 -0.007 0.000 1.074 26 L CA 1.558 56.394 54.840 -0.007 0.000 0.745 26 L CB -0.827 41.227 42.059 -0.009 0.000 0.898 26 L HN 0.189 nan 8.230 nan 0.000 0.433 27 T N -0.599 113.952 114.554 -0.005 0.000 2.803 27 T HA -0.127 4.223 4.350 0.000 0.000 0.269 27 T C 1.468 176.162 174.700 -0.009 0.000 1.052 27 T CA 1.299 63.391 62.100 -0.013 0.000 1.136 27 T CB -0.484 68.378 68.868 -0.010 0.000 0.864 27 T HN 0.658 nan 8.240 nan 0.000 0.467 28 G N 0.415 109.235 108.800 0.033 0.000 2.572 28 G HA2 0.026 3.986 3.960 0.000 0.000 0.216 28 G HA3 0.026 3.986 3.960 0.000 0.000 0.216 28 G C 1.454 176.417 174.900 0.106 0.000 1.133 28 G CA -0.040 45.128 45.100 0.114 0.000 0.791 28 G HN 0.429 nan 8.290 nan 0.000 0.538 29 L N 0.336 121.575 121.223 0.026 0.000 2.007 29 L HA 0.019 4.360 4.340 0.000 0.000 0.205 29 L C 2.737 179.596 176.870 -0.020 0.000 1.073 29 L CA 1.558 56.397 54.840 -0.001 0.000 0.744 29 L CB -0.393 41.655 42.059 -0.019 0.000 0.898 29 L HN 0.175 nan 8.230 nan 0.000 0.435 30 K N -0.402 119.977 120.400 -0.035 0.000 2.103 30 K HA -0.257 4.063 4.320 0.000 0.000 0.207 30 K C 2.140 178.682 176.600 -0.096 0.000 1.048 30 K CA 1.448 57.703 56.287 -0.053 0.000 0.930 30 K CB -0.280 32.191 32.500 -0.048 0.000 0.716 30 K HN 0.310 nan 8.250 nan 0.000 0.444 31 R N 0.795 121.203 120.500 -0.154 0.000 2.094 31 R HA -0.201 4.139 4.340 0.000 0.000 0.239 31 R C 2.400 178.486 176.300 -0.357 0.000 1.137 31 R CA 1.639 57.531 56.100 -0.348 0.000 0.943 31 R CB -0.361 29.591 30.300 -0.580 0.000 0.850 31 R HN 0.272 nan 8.270 nan 0.000 0.433 32 A N 0.912 123.644 122.820 -0.147 0.000 1.849 32 A HA -0.280 4.040 4.320 0.000 0.000 0.217 32 A C 2.199 179.770 177.584 -0.022 0.000 1.202 32 A CA 1.832 53.898 52.037 0.047 0.000 0.629 32 A CB -0.782 18.276 19.000 0.098 0.000 0.834 32 A HN 0.466 nan 8.150 nan 0.000 0.447 33 M N -1.482 118.100 119.600 -0.030 0.000 2.108 33 M HA -0.225 4.255 4.480 0.000 0.000 0.257 33 M C 2.012 178.304 176.300 -0.014 0.000 1.071 33 M CA 1.928 57.220 55.300 -0.014 0.000 1.093 33 M CB -0.276 32.313 32.600 -0.017 0.000 1.345 33 M HN 0.396 nan 8.290 nan 0.000 0.403 34 L N -0.575 120.618 121.223 -0.049 0.000 2.023 34 L HA -0.080 4.260 4.340 0.000 0.000 0.205 34 L C 2.446 179.295 176.870 -0.035 0.000 1.073 34 L CA 1.713 56.524 54.840 -0.049 0.000 0.745 34 L CB -0.874 41.136 42.059 -0.082 0.000 0.900 34 L HN 0.189 nan 8.230 nan 0.000 0.435 35 S N -0.687 114.976 115.700 -0.062 0.000 2.442 35 S HA -0.147 4.323 4.470 0.000 0.000 0.236 35 S C 1.856 176.487 174.600 0.052 0.000 1.007 35 S CA 1.129 59.320 58.200 -0.016 0.000 0.965 35 S CB -0.334 62.845 63.200 -0.034 0.000 0.773 35 S HN 0.379 nan 8.310 nan 0.000 0.504 36 L N 0.401 121.658 121.223 0.057 0.000 2.209 36 L HA 0.021 4.361 4.340 0.000 0.000 0.207 36 L C 1.646 178.577 176.870 0.100 0.000 1.094 36 L CA 0.837 55.748 54.840 0.117 0.000 0.790 36 L CB -0.106 42.022 42.059 0.114 0.000 0.932 36 L HN 0.174 nan 8.230 nan 0.000 0.447 37 I N 0.191 120.795 120.570 0.056 0.000 2.146 37 I HA -0.120 4.050 4.170 0.000 0.000 0.231 37 I C 0.740 176.880 176.117 0.039 0.000 1.063 37 I CA 0.789 62.115 61.300 0.042 0.000 1.340 37 I CB -1.427 36.586 38.000 0.022 0.000 1.100 37 I HN 0.373 nan 8.210 nan 0.000 0.403 38 D N 0.250 120.666 120.400 0.026 0.000 2.329 38 D HA 0.155 4.795 4.640 0.000 0.000 0.246 38 D C 1.086 177.410 176.300 0.041 0.000 1.111 38 D CA -0.189 53.828 54.000 0.028 0.000 0.941 38 D CB 0.788 41.597 40.800 0.014 0.000 1.169 38 D HN 0.257 nan 8.370 nan 0.000 0.441 39 G N 0.546 109.376 108.800 0.050 0.000 3.026 39 G HA2 -0.022 3.938 3.960 0.000 0.000 0.208 39 G HA3 -0.022 3.938 3.960 0.000 0.000 0.208 39 G C 0.689 175.623 174.900 0.057 0.000 1.169 39 G CA -0.291 44.850 45.100 0.069 0.000 0.788 39 G HN 0.370 nan 8.290 nan 0.000 0.533 40 R N -0.702 119.817 120.500 0.031 0.000 2.571 40 R HA 0.609 4.949 4.340 0.000 0.000 0.259 40 R C 0.866 177.166 176.300 0.000 0.000 1.226 40 R CA 0.280 56.392 56.100 0.018 0.000 1.157 40 R CB 0.153 30.457 30.300 0.006 0.000 1.220 40 R HN 0.267 nan 8.270 nan 0.000 0.605 41 G N -0.222 108.571 108.800 -0.012 0.000 2.685 41 G HA2 -0.150 3.810 3.960 0.000 0.000 0.387 41 G HA3 -0.150 3.810 3.960 0.000 0.000 0.387 41 G C -2.706 172.193 174.900 -0.001 0.000 1.324 41 G CA -1.265 43.809 45.100 -0.043 0.000 0.878 41 G HN 0.417 nan 8.290 nan 0.000 0.527 42 P HA 0.249 nan 4.420 nan 0.000 0.264 42 P C 1.408 178.763 177.300 0.091 0.000 1.193 42 P CA 0.624 63.758 63.100 0.057 0.000 0.763 42 P CB 0.498 32.256 31.700 0.097 0.000 0.810 43 T N 3.257 117.847 114.554 0.060 0.000 2.594 43 T HA -0.292 4.058 4.350 0.000 0.000 0.266 43 T C 1.637 176.324 174.700 -0.021 0.000 1.070 43 T CA 2.243 64.373 62.100 0.051 0.000 1.166 43 T CB -0.479 68.441 68.868 0.087 0.000 0.862 43 T HN 0.560 nan 8.240 nan 0.000 0.436 44 R N 0.408 120.767 120.500 -0.235 0.000 2.148 44 R HA 0.135 4.475 4.340 0.000 0.000 0.223 44 R C 2.095 178.423 176.300 0.047 0.000 1.088 44 R CA 1.035 56.921 56.100 -0.358 0.000 0.985 44 R CB -1.045 28.714 30.300 -0.902 0.000 0.880 44 R HN 0.358 nan 8.270 nan 0.000 0.451 45 F N 0.846 120.772 119.950 -0.039 0.000 2.102 45 F HA -0.158 4.369 4.527 0.000 0.000 0.298 45 F C 2.063 177.852 175.800 -0.019 0.000 1.105 45 F CA 1.770 59.753 58.000 -0.028 0.000 1.239 45 F CB -0.074 38.901 39.000 -0.042 0.000 0.991 45 F HN -0.145 nan 8.300 nan 0.000 0.474 46 V N 0.387 120.454 119.914 0.255 0.000 2.343 46 V HA -0.319 3.801 4.120 0.000 0.000 0.247 46 V C 2.303 178.491 176.094 0.157 0.000 1.051 46 V CA 1.854 64.265 62.300 0.185 0.000 1.036 46 V CB -0.767 31.157 31.823 0.168 0.000 0.654 46 V HN 0.316 nan 8.190 nan 0.000 0.451 47 L N 0.220 121.556 121.223 0.188 0.000 2.017 47 L HA -0.174 4.166 4.340 0.000 0.000 0.208 47 L C 2.803 179.797 176.870 0.206 0.000 1.073 47 L CA 1.636 56.626 54.840 0.250 0.000 0.745 47 L CB -0.952 41.292 42.059 0.307 0.000 0.894 47 L HN 0.346 nan 8.230 nan 0.000 0.432 48 A N 0.061 122.954 122.820 0.122 0.000 1.884 48 A HA -0.266 4.054 4.320 0.000 0.000 0.219 48 A C 2.226 179.605 177.584 -0.342 0.000 1.197 48 A CA 1.994 53.810 52.037 -0.367 0.000 0.637 48 A CB -0.862 17.818 19.000 -0.532 0.000 0.827 48 A HN 0.282 nan 8.150 nan 0.000 0.450 49 L N -0.595 120.493 121.223 -0.226 0.000 2.012 49 L HA -0.169 4.171 4.340 0.000 0.000 0.210 49 L C 2.488 179.227 176.870 -0.218 0.000 1.073 49 L CA 1.647 56.328 54.840 -0.265 0.000 0.748 49 L CB -0.535 41.443 42.059 -0.135 0.000 0.891 49 L HN 0.470 nan 8.230 nan 0.000 0.431 50 L N -1.398 119.783 121.223 -0.069 0.000 2.017 50 L HA -0.245 4.095 4.340 0.000 0.000 0.208 50 L C 2.537 179.269 176.870 -0.229 0.000 1.073 50 L CA 1.666 56.478 54.840 -0.045 0.000 0.745 50 L CB -0.615 41.378 42.059 -0.110 0.000 0.894 50 L HN 0.375 nan 8.230 nan 0.000 0.432 51 A N -0.165 122.429 122.820 -0.376 0.000 1.892 51 A HA -0.340 3.980 4.320 0.000 0.000 0.218 51 A C 2.134 178.997 177.584 -1.200 0.000 1.188 51 A CA 2.109 53.658 52.037 -0.814 0.000 0.631 51 A CB -1.126 17.372 19.000 -0.837 0.000 0.822 51 A HN 0.531 nan 8.150 nan 0.000 0.447 52 F N -0.758 118.659 119.950 -0.888 0.000 2.171 52 F HA -0.116 4.411 4.527 0.000 0.000 0.300 52 F C 1.886 177.536 175.800 -0.249 0.000 1.090 52 F CA 1.485 59.156 58.000 -0.548 0.000 1.293 52 F CB -0.265 38.477 39.000 -0.430 0.000 1.013 52 F HN 0.246 nan 8.300 nan 0.000 0.486 53 F N -0.261 119.560 119.950 -0.215 0.000 2.365 53 F HA -0.104 4.423 4.527 0.000 0.000 0.300 53 F C 2.268 177.918 175.800 -0.250 0.000 1.090 53 F CA 0.284 58.157 58.000 -0.213 0.000 1.408 53 F CB -0.074 38.867 39.000 -0.098 0.000 1.060 53 F HN -0.118 nan 8.300 nan 0.000 0.534 54 R N -0.994 119.447 120.500 -0.100 0.000 2.128 54 R HA 0.019 4.359 4.340 0.000 0.000 0.211 54 R C 1.911 178.245 176.300 0.055 0.000 1.067 54 R CA 0.580 56.643 56.100 -0.063 0.000 1.010 54 R CB -0.369 29.873 30.300 -0.097 0.000 0.922 54 R HN 0.030 nan 8.270 nan 0.000 0.457 55 F N 0.660 120.518 119.950 -0.154 0.000 2.046 55 F HA -0.124 4.403 4.527 0.000 0.000 0.297 55 F C 1.557 177.228 175.800 -0.215 0.000 1.123 55 F CA 1.257 59.156 58.000 -0.169 0.000 1.199 55 F CB -1.398 37.496 39.000 -0.176 0.000 0.972 55 F HN -0.040 nan 8.300 nan 0.000 0.474 56 T N 0.236 114.694 114.554 -0.160 0.000 2.897 56 T HA 0.513 4.863 4.350 0.000 0.000 0.294 56 T C 0.274 174.896 174.700 -0.130 0.000 1.004 56 T CA -0.480 61.487 62.100 -0.221 0.000 1.106 56 T CB 1.014 69.615 68.868 -0.446 0.000 0.949 56 T HN 0.280 nan 8.240 nan 0.000 0.520 57 A N 6.037 128.811 122.820 -0.076 0.000 3.051 57 A HA 0.447 4.767 4.320 0.000 0.000 0.257 57 A C 0.264 177.818 177.584 -0.050 0.000 1.785 57 A CA -0.375 51.632 52.037 -0.050 0.000 1.420 57 A CB -1.142 17.836 19.000 -0.036 0.000 1.063 57 A HN 0.847 nan 8.150 nan 0.000 0.630 58 I N 1.080 121.622 120.570 -0.047 0.000 2.433 58 I HA 0.416 4.586 4.170 0.000 0.000 0.292 58 I C 0.619 176.635 176.117 -0.169 0.000 1.001 58 I CA -0.616 60.654 61.300 -0.050 0.000 1.119 58 I CB 2.006 40.057 38.000 0.085 0.000 1.289 58 I HN 0.417 nan 8.210 nan 0.000 0.438 59 A N 8.181 130.868 122.820 -0.221 0.000 2.444 59 A HA 0.494 4.814 4.320 0.000 0.000 0.273 59 A C -2.354 174.879 177.584 -0.585 0.000 1.136 59 A CA -1.014 50.847 52.037 -0.293 0.000 0.799 59 A CB -0.674 18.215 19.000 -0.184 0.000 1.081 59 A HN 0.379 nan 8.150 nan 0.000 0.509 60 P HA 0.199 nan 4.420 nan 0.000 0.269 60 P C 0.142 177.125 177.300 -0.528 0.000 1.215 60 P CA 0.009 62.465 63.100 -1.073 0.000 0.780 60 P CB 0.357 31.809 31.700 -0.414 0.000 0.898 61 T N 2.404 116.740 114.554 -0.365 0.000 2.940 61 T HA 0.010 4.360 4.350 0.000 0.000 0.309 61 T C 1.699 176.381 174.700 -0.031 0.000 1.056 61 T CA -0.484 61.558 62.100 -0.097 0.000 1.137 61 T CB 0.354 69.250 68.868 0.047 0.000 0.976 61 T HN 0.441 nan 8.240 nan 0.000 0.547 62 R N 2.405 122.894 120.500 -0.018 0.000 2.119 62 R HA -0.205 4.135 4.340 0.000 0.000 0.246 62 R C 2.301 178.627 176.300 0.042 0.000 1.146 62 R CA 1.804 57.910 56.100 0.010 0.000 0.962 62 R CB -1.506 28.798 30.300 0.008 0.000 0.863 62 R HN 0.687 nan 8.270 nan 0.000 0.442 63 A N 1.330 124.180 122.820 0.050 0.000 1.940 63 A HA -0.055 4.265 4.320 0.000 0.000 0.219 63 A C 2.532 180.175 177.584 0.098 0.000 1.176 63 A CA 1.769 53.847 52.037 0.067 0.000 0.631 63 A CB -0.368 18.671 19.000 0.064 0.000 0.814 63 A HN 0.192 nan 8.150 nan 0.000 0.446 64 V N -0.295 119.693 119.914 0.123 0.000 2.346 64 V HA -0.157 3.963 4.120 0.000 0.000 0.244 64 V C 2.501 178.702 176.094 0.179 0.000 1.037 64 V CA 1.491 63.895 62.300 0.174 0.000 1.029 64 V CB -0.706 31.274 31.823 0.261 0.000 0.663 64 V HN 0.547 nan 8.190 nan 0.000 0.454 65 L N 0.025 121.329 121.223 0.135 0.000 2.042 65 L HA -0.220 4.120 4.340 0.000 0.000 0.210 65 L C 2.442 179.430 176.870 0.197 0.000 1.076 65 L CA 1.760 56.699 54.840 0.165 0.000 0.749 65 L CB -0.752 41.359 42.059 0.087 0.000 0.893 65 L HN 0.365 nan 8.230 nan 0.000 0.432 66 D N -0.432 120.044 120.400 0.127 0.000 2.158 66 D HA -0.244 4.396 4.640 0.000 0.000 0.197 66 D C 2.222 178.585 176.300 0.107 0.000 0.995 66 D CA 1.250 55.309 54.000 0.099 0.000 0.846 66 D CB -0.094 40.747 40.800 0.069 0.000 0.941 66 D HN 0.196 nan 8.370 nan 0.000 0.456 67 R N -0.330 120.254 120.500 0.140 0.000 2.093 67 R HA -0.057 4.283 4.340 0.000 0.000 0.224 67 R C 2.261 178.662 176.300 0.168 0.000 1.101 67 R CA 0.696 56.876 56.100 0.134 0.000 0.979 67 R CB -0.396 29.988 30.300 0.141 0.000 0.877 67 R HN 0.308 nan 8.270 nan 0.000 0.441 68 W N 1.710 123.041 121.300 0.052 0.000 2.468 68 W HA -0.171 4.489 4.660 -0.000 0.000 0.262 68 W C 0.457 176.999 176.519 0.039 0.000 1.241 68 W CA 1.042 58.418 57.345 0.052 0.000 1.232 68 W CB 0.034 29.530 29.460 0.060 0.000 1.124 68 W HN 0.104 nan 8.180 nan 0.000 0.597 69 R N 0.131 120.577 120.500 -0.090 0.000 2.276 69 R HA -0.051 4.289 4.340 0.000 0.000 0.196 69 R C 2.433 178.645 176.300 -0.147 0.000 0.961 69 R CA 1.397 57.388 56.100 -0.182 0.000 1.024 69 R CB -0.099 30.175 30.300 -0.043 0.000 0.940 69 R HN 0.138 nan 8.270 nan 0.000 0.480 70 S N -0.280 115.370 115.700 -0.084 0.000 2.506 70 S HA 0.071 4.541 4.470 0.000 0.000 0.219 70 S C 0.908 175.476 174.600 -0.055 0.000 1.031 70 S CA -0.389 57.779 58.200 -0.054 0.000 0.911 70 S CB -0.120 63.074 63.200 -0.010 0.000 0.812 70 S HN 0.020 nan 8.310 nan 0.000 0.497 71 V N 2.890 122.772 119.914 -0.053 0.000 2.843 71 V HA 0.095 4.215 4.120 0.000 0.000 0.305 71 V C 0.641 176.701 176.094 -0.056 0.000 1.120 71 V CA -0.512 61.773 62.300 -0.024 0.000 1.254 71 V CB -0.512 31.320 31.823 0.014 0.000 0.901 71 V HN 0.596 nan 8.190 nan 0.000 0.503 72 N N 3.250 121.938 118.700 -0.021 0.000 2.440 72 N HA 0.009 4.749 4.740 0.000 0.000 0.265 72 N C 1.105 176.586 175.510 -0.047 0.000 1.239 72 N CA -0.164 52.867 53.050 -0.032 0.000 0.909 72 N CB 0.462 38.942 38.487 -0.012 0.000 1.066 72 N HN 0.762 nan 8.380 nan 0.000 0.474 73 K N 2.523 122.882 120.400 -0.069 0.000 2.049 73 K HA -0.289 4.031 4.320 0.000 0.000 0.219 73 K C 1.768 178.335 176.600 -0.055 0.000 1.056 73 K CA 1.651 57.892 56.287 -0.077 0.000 0.946 73 K CB -0.132 32.326 32.500 -0.071 0.000 0.723 73 K HN 0.658 nan 8.250 nan 0.000 0.453 74 Q N 0.335 120.105 119.800 -0.049 0.000 2.002 74 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 74 Q C 2.219 178.177 176.000 -0.071 0.000 0.988 74 Q CA 2.250 58.022 55.803 -0.052 0.000 0.843 74 Q CB -0.305 28.406 28.738 -0.046 0.000 0.908 74 Q HN 0.390 nan 8.270 nan 0.000 0.420 75 T N 0.934 115.451 114.554 -0.061 0.000 2.746 75 T HA -0.119 4.231 4.350 0.000 0.000 0.267 75 T C 1.789 176.456 174.700 -0.056 0.000 1.039 75 T CA 1.389 63.439 62.100 -0.084 0.000 1.142 75 T CB -0.331 68.540 68.868 0.005 0.000 0.866 75 T HN 0.435 nan 8.240 nan 0.000 0.444 76 A N 1.118 123.947 122.820 0.015 0.000 1.902 76 A HA -0.095 4.225 4.320 0.000 0.000 0.217 76 A C 2.253 179.856 177.584 0.032 0.000 1.181 76 A CA 1.902 53.981 52.037 0.071 0.000 0.623 76 A CB -0.648 18.368 19.000 0.028 0.000 0.818 76 A HN 0.433 nan 8.150 nan 0.000 0.443 77 M N 0.007 119.595 119.600 -0.021 0.000 2.077 77 M HA -0.095 4.385 4.480 0.000 0.000 0.261 77 M C 2.039 178.285 176.300 -0.090 0.000 1.070 77 M CA 2.396 57.678 55.300 -0.029 0.000 1.125 77 M CB -0.372 32.210 32.600 -0.029 0.000 1.339 77 M HN 0.423 nan 8.290 nan 0.000 0.409 78 K N -1.035 119.270 120.400 -0.159 0.000 2.077 78 K HA -0.286 4.034 4.320 0.000 0.000 0.213 78 K C 1.962 178.379 176.600 -0.304 0.000 1.051 78 K CA 2.241 58.379 56.287 -0.249 0.000 0.929 78 K CB -0.424 31.858 32.500 -0.364 0.000 0.715 78 K HN 0.505 nan 8.250 nan 0.000 0.451 79 H N 0.391 119.327 119.070 -0.223 0.000 2.307 79 H HA -0.040 4.516 4.556 0.000 0.000 0.303 79 H C 2.267 177.103 175.328 -0.819 0.000 1.073 79 H CA 1.665 57.422 56.048 -0.485 0.000 1.338 79 H CB -0.345 29.156 29.762 -0.435 0.000 1.389 79 H HN 0.201 nan 8.280 nan 0.000 0.503 80 L N 0.415 121.427 121.223 -0.353 0.000 2.081 80 L HA -0.205 4.135 4.340 0.000 0.000 0.212 80 L C 2.630 179.463 176.870 -0.063 0.000 1.080 80 L CA 0.867 55.600 54.840 -0.177 0.000 0.754 80 L CB -0.490 41.611 42.059 0.070 0.000 0.893 80 L HN 0.176 nan 8.230 nan 0.000 0.433 81 L N -1.144 120.035 121.223 -0.073 0.000 2.141 81 L HA -0.187 4.153 4.340 0.000 0.000 0.209 81 L C 2.813 179.688 176.870 0.009 0.000 1.094 81 L CA 1.168 56.001 54.840 -0.012 0.000 0.763 81 L CB -0.341 41.702 42.059 -0.028 0.000 0.908 81 L HN 0.249 nan 8.230 nan 0.000 0.437 82 S N -0.496 115.176 115.700 -0.047 0.000 2.387 82 S HA -0.119 4.351 4.470 0.000 0.000 0.226 82 S C 1.977 176.704 174.600 0.212 0.000 1.026 82 S CA 0.765 58.987 58.200 0.038 0.000 0.972 82 S CB -0.150 63.052 63.200 0.003 0.000 0.814 82 S HN 0.256 nan 8.310 nan 0.000 0.477 83 F N 2.227 122.231 119.950 0.090 0.000 2.102 83 F HA 0.092 4.619 4.527 0.000 0.000 0.298 83 F C 2.373 178.231 175.800 0.096 0.000 1.105 83 F CA 0.757 58.815 58.000 0.096 0.000 1.239 83 F CB -1.122 37.947 39.000 0.114 0.000 0.991 83 F HN 0.219 nan 8.300 nan 0.000 0.474 84 K N 0.169 120.737 120.400 0.281 0.000 2.074 84 K HA -0.247 4.073 4.320 0.000 0.000 0.209 84 K C 2.107 178.778 176.600 0.119 0.000 1.048 84 K CA 1.663 58.051 56.287 0.168 0.000 0.926 84 K CB -0.289 32.283 32.500 0.120 0.000 0.713 84 K HN 0.057 nan 8.250 nan 0.000 0.444 85 K N 1.090 121.558 120.400 0.113 0.000 2.057 85 K HA -0.111 4.209 4.320 0.000 0.000 0.207 85 K C 1.987 178.636 176.600 0.082 0.000 1.049 85 K CA 1.239 57.575 56.287 0.081 0.000 0.931 85 K CB -0.024 32.518 32.500 0.070 0.000 0.714 85 K HN 0.060 nan 8.250 nan 0.000 0.440 86 E N 0.374 120.645 120.200 0.118 0.000 2.077 86 E HA -0.152 4.198 4.350 0.000 0.000 0.193 86 E C 2.010 178.645 176.600 0.059 0.000 0.989 86 E CA 0.938 57.394 56.400 0.094 0.000 0.800 86 E CB -0.215 29.561 29.700 0.127 0.000 0.746 86 E HN 0.293 nan 8.360 nan 0.000 0.452 87 L N 0.136 121.399 121.223 0.066 0.000 2.127 87 L HA -0.148 4.192 4.340 0.000 0.000 0.211 87 L C 2.419 179.292 176.870 0.005 0.000 1.089 87 L CA 1.238 56.087 54.840 0.015 0.000 0.757 87 L CB -0.819 41.242 42.059 0.004 0.000 0.899 87 L HN 0.207 nan 8.230 nan 0.000 0.434 88 G N 0.159 108.973 108.800 0.023 0.000 2.459 88 G HA2 -0.324 3.636 3.960 0.000 0.000 0.217 88 G HA3 -0.324 3.636 3.960 0.000 0.000 0.217 88 G C 1.627 176.532 174.900 0.009 0.000 1.183 88 G CA 1.466 46.575 45.100 0.015 0.000 0.776 88 G HN 0.458 nan 8.290 nan 0.000 0.552 89 T N -0.229 114.334 114.554 0.015 0.000 2.833 89 T HA -0.012 4.338 4.350 0.000 0.000 0.269 89 T C 2.214 176.915 174.700 0.002 0.000 1.054 89 T CA 0.909 63.015 62.100 0.011 0.000 1.135 89 T CB -0.139 68.738 68.868 0.016 0.000 0.869 89 T HN 0.009 nan 8.240 nan 0.000 0.466 90 L N 1.346 122.567 121.223 -0.003 0.000 2.072 90 L HA 0.046 4.386 4.340 0.000 0.000 0.205 90 L C 2.824 179.682 176.870 -0.019 0.000 1.079 90 L CA 1.584 56.416 54.840 -0.014 0.000 0.752 90 L CB -1.794 40.251 42.059 -0.023 0.000 0.906 90 L HN 0.358 nan 8.230 nan 0.000 0.436 91 T N -0.276 114.266 114.554 -0.020 0.000 2.668 91 T HA -0.116 4.234 4.350 0.000 0.000 0.262 91 T C 1.988 176.679 174.700 -0.015 0.000 1.045 91 T CA 1.677 63.763 62.100 -0.023 0.000 1.152 91 T CB -0.181 68.672 68.868 -0.025 0.000 0.864 91 T HN 0.360 nan 8.240 nan 0.000 0.419 92 S N 2.187 117.882 115.700 -0.009 0.000 2.419 92 S HA -0.056 4.414 4.470 0.000 0.000 0.235 92 S C 2.463 177.059 174.600 -0.006 0.000 1.019 92 S CA 0.828 59.025 58.200 -0.005 0.000 0.982 92 S CB -0.629 62.570 63.200 -0.001 0.000 0.789 92 S HN 0.561 nan 8.310 nan 0.000 0.490 93 A N 1.703 124.519 122.820 -0.006 0.000 1.877 93 A HA 0.039 4.359 4.320 0.000 0.000 0.216 93 A C 2.077 179.656 177.584 -0.009 0.000 1.186 93 A CA 1.250 53.283 52.037 -0.007 0.000 0.620 93 A CB -0.675 18.321 19.000 -0.007 0.000 0.822 93 A HN 0.491 nan 8.150 nan 0.000 0.443 94 I N -0.199 120.364 120.570 -0.012 0.000 3.176 94 I HA -0.135 4.035 4.170 0.000 0.000 0.275 94 I C 1.839 177.949 176.117 -0.012 0.000 1.298 94 I CA 0.590 61.882 61.300 -0.014 0.000 1.445 94 I CB -0.147 37.841 38.000 -0.019 0.000 1.075 94 I HN 0.308 nan 8.210 nan 0.000 0.482 95 N N 0.693 119.387 118.700 -0.010 0.000 2.396 95 N HA -0.076 4.664 4.740 0.000 0.000 0.180 95 N C 1.034 176.540 175.510 -0.007 0.000 1.028 95 N CA 0.430 53.475 53.050 -0.009 0.000 0.893 95 N CB 0.098 38.581 38.487 -0.007 0.000 0.967 95 N HN 0.139 nan 8.380 nan 0.000 0.440 96 R N 0.000 120.496 120.500 -0.006 0.000 2.786 96 R HA 0.000 4.340 4.340 0.000 0.000 0.208 96 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 96 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 96 R HN 0.000 nan 8.270 nan 0.000 0.535