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 3fx7_1_B DATA FIRST_RESID 5 DATA SEQUENCE QMDTEEVREF VGHLERFKEL LREEVNSLSN HFHNLESWRD ARRDKFSEVL DATA SEQUENCE DNLKSTFNEF DEAAQEQIAW LKERIRVLEE DYLEHHH 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.994 176.000 -0.011 0.000 1.003 5 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 5 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 6 M N 2.550 122.145 119.600 -0.008 0.000 2.248 6 M HA 0.011 4.491 4.480 0.001 0.000 0.345 6 M C -0.093 176.188 176.300 -0.031 0.000 1.243 6 M CA 0.629 55.923 55.300 -0.011 0.000 1.090 6 M CB 0.229 32.825 32.600 -0.006 0.000 1.683 6 M HN 0.037 nan 8.290 nan 0.000 0.450 7 D N 2.733 123.118 120.400 -0.026 0.000 2.352 7 D HA 0.045 4.686 4.640 0.001 0.000 0.245 7 D C 1.041 177.326 176.300 -0.026 0.000 1.224 7 D CA -0.085 53.894 54.000 -0.035 0.000 0.879 7 D CB 1.019 41.805 40.800 -0.023 0.000 1.057 7 D HN 0.734 nan 8.370 nan 0.000 0.491 8 T N 1.352 115.879 114.554 -0.045 0.000 2.867 8 T HA -0.188 4.162 4.350 0.001 0.000 0.268 8 T C 1.494 176.188 174.700 -0.010 0.000 1.057 8 T CA 0.861 62.942 62.100 -0.032 0.000 1.136 8 T CB 0.078 68.914 68.868 -0.053 0.000 0.874 8 T HN 0.322 nan 8.240 nan 0.000 0.466 9 E N 1.731 121.922 120.200 -0.015 0.000 2.106 9 E HA -0.098 4.252 4.350 0.001 0.000 0.192 9 E C 2.201 178.817 176.600 0.027 0.000 0.984 9 E CA 1.272 57.673 56.400 0.003 0.000 0.806 9 E CB -0.419 29.278 29.700 -0.006 0.000 0.750 9 E HN 0.690 nan 8.360 nan 0.000 0.458 10 E N -0.414 119.802 120.200 0.025 0.000 2.058 10 E HA -0.161 4.190 4.350 0.001 0.000 0.194 10 E C 1.969 178.623 176.600 0.091 0.000 0.997 10 E CA 1.605 58.035 56.400 0.048 0.000 0.801 10 E CB 0.089 29.804 29.700 0.026 0.000 0.746 10 E HN 0.210 nan 8.360 nan 0.000 0.450 11 V N 0.983 120.944 119.914 0.078 0.000 2.358 11 V HA -0.213 3.907 4.120 0.001 0.000 0.246 11 V C 2.584 178.767 176.094 0.149 0.000 1.047 11 V CA 1.922 64.297 62.300 0.126 0.000 1.035 11 V CB -0.593 31.280 31.823 0.083 0.000 0.658 11 V HN 0.256 nan 8.190 nan 0.000 0.452 12 R N 0.157 120.708 120.500 0.084 0.000 2.091 12 R HA -0.208 4.133 4.340 0.001 0.000 0.238 12 R C 2.279 178.625 176.300 0.077 0.000 1.136 12 R CA 1.992 58.131 56.100 0.064 0.000 0.959 12 R CB -0.163 30.155 30.300 0.030 0.000 0.856 12 R HN 0.630 nan 8.270 nan 0.000 0.437 13 E N -0.651 119.604 120.200 0.092 0.000 2.150 13 E HA -0.200 4.151 4.350 0.001 0.000 0.193 13 E C 1.669 178.357 176.600 0.147 0.000 0.985 13 E CA 1.082 57.539 56.400 0.095 0.000 0.814 13 E CB -0.167 29.585 29.700 0.086 0.000 0.752 13 E HN 0.297 nan 8.360 nan 0.000 0.466 14 F N 1.260 121.251 119.950 0.069 0.000 2.113 14 F HA -0.198 4.329 4.527 0.001 0.000 0.297 14 F C 2.089 177.940 175.800 0.086 0.000 1.103 14 F CA 0.955 59.004 58.000 0.082 0.000 1.248 14 F CB -0.311 38.716 39.000 0.045 0.000 0.999 14 F HN -0.220 nan 8.300 nan 0.000 0.475 15 V N 0.577 120.501 119.914 0.016 0.000 2.324 15 V HA -0.314 3.807 4.120 0.001 0.000 0.250 15 V C 2.755 178.787 176.094 -0.103 0.000 1.060 15 V CA 2.050 64.312 62.300 -0.062 0.000 1.042 15 V CB -1.761 30.089 31.823 0.045 0.000 0.650 15 V HN 0.559 nan 8.190 nan 0.000 0.450 16 G N -1.628 107.149 108.800 -0.038 0.000 2.421 16 G HA2 -0.314 3.647 3.960 0.001 0.000 0.216 16 G HA3 -0.314 3.647 3.960 0.001 0.000 0.216 16 G C 1.491 176.394 174.900 0.005 0.000 1.171 16 G CA 1.149 46.242 45.100 -0.012 0.000 0.775 16 G HN 0.661 nan 8.290 nan 0.000 0.543 17 H N -0.591 118.382 119.070 -0.162 0.000 2.321 17 H HA -0.045 4.512 4.556 0.001 0.000 0.300 17 H C 2.505 177.722 175.328 -0.186 0.000 1.087 17 H CA 0.987 56.940 56.048 -0.159 0.000 1.319 17 H CB 0.051 29.706 29.762 -0.179 0.000 1.379 17 H HN 0.249 nan 8.280 nan 0.000 0.501 18 L N 1.492 122.516 121.223 -0.332 0.000 2.042 18 L HA -0.172 4.169 4.340 0.001 0.000 0.210 18 L C 1.992 178.866 176.870 0.006 0.000 1.076 18 L CA 1.771 56.452 54.840 -0.265 0.000 0.749 18 L CB -0.570 41.212 42.059 -0.462 0.000 0.893 18 L HN 0.359 nan 8.230 nan 0.000 0.432 19 E N -0.757 119.433 120.200 -0.017 0.000 2.051 19 E HA -0.282 4.069 4.350 0.001 0.000 0.192 19 E C 2.316 178.951 176.600 0.058 0.000 0.991 19 E CA 1.340 57.752 56.400 0.021 0.000 0.799 19 E CB -0.241 29.460 29.700 0.003 0.000 0.748 19 E HN 0.462 nan 8.360 nan 0.000 0.449 20 R N 0.305 120.854 120.500 0.081 0.000 2.081 20 R HA -0.166 4.175 4.340 0.001 0.000 0.235 20 R C 2.255 178.626 176.300 0.119 0.000 1.131 20 R CA 1.263 57.415 56.100 0.087 0.000 0.960 20 R CB -0.339 30.012 30.300 0.085 0.000 0.856 20 R HN 0.149 nan 8.270 nan 0.000 0.436 21 F N 1.978 121.966 119.950 0.063 0.000 2.095 21 F HA -0.216 4.311 4.527 0.001 0.000 0.298 21 F C 2.335 178.163 175.800 0.047 0.000 1.104 21 F CA 2.106 60.135 58.000 0.048 0.000 1.232 21 F CB -0.232 38.780 39.000 0.019 0.000 0.987 21 F HN -0.035 nan 8.300 nan 0.000 0.475 22 K N 0.090 120.581 120.400 0.152 0.000 2.032 22 K HA -0.211 4.110 4.320 0.001 0.000 0.209 22 K C 1.935 178.504 176.600 -0.052 0.000 1.048 22 K CA 1.846 58.192 56.287 0.099 0.000 0.927 22 K CB -0.242 32.329 32.500 0.118 0.000 0.712 22 K HN 0.216 nan 8.250 nan 0.000 0.441 23 E N 1.093 121.272 120.200 -0.035 0.000 2.106 23 E HA -0.173 4.178 4.350 0.001 0.000 0.192 23 E C 2.062 178.613 176.600 -0.081 0.000 0.984 23 E CA 0.750 57.126 56.400 -0.040 0.000 0.806 23 E CB -0.310 29.383 29.700 -0.013 0.000 0.750 23 E HN 0.409 nan 8.360 nan 0.000 0.458 24 L N 0.504 121.647 121.223 -0.133 0.000 2.017 24 L HA -0.178 4.163 4.340 0.001 0.000 0.208 24 L C 2.418 179.151 176.870 -0.229 0.000 1.073 24 L CA 0.968 55.712 54.840 -0.161 0.000 0.745 24 L CB -0.208 41.749 42.059 -0.170 0.000 0.894 24 L HN 0.110 nan 8.230 nan 0.000 0.432 25 L N 0.286 121.253 121.223 -0.427 0.000 2.012 25 L HA -0.264 4.077 4.340 0.001 0.000 0.210 25 L C 2.781 179.568 176.870 -0.140 0.000 1.073 25 L CA 2.112 56.681 54.840 -0.451 0.000 0.748 25 L CB -0.591 41.009 42.059 -0.764 0.000 0.891 25 L HN 0.285 nan 8.230 nan 0.000 0.431 26 R N -0.571 119.883 120.500 -0.076 0.000 2.073 26 R HA -0.170 4.171 4.340 0.001 0.000 0.234 26 R C 2.191 178.513 176.300 0.038 0.000 1.134 26 R CA 1.875 57.993 56.100 0.030 0.000 0.952 26 R CB -0.278 30.038 30.300 0.027 0.000 0.850 26 R HN 0.506 nan 8.270 nan 0.000 0.433 27 E N -0.085 120.117 120.200 0.003 0.000 2.085 27 E HA -0.196 4.154 4.350 0.001 0.000 0.194 27 E C 1.960 178.580 176.600 0.034 0.000 0.994 27 E CA 1.129 57.538 56.400 0.016 0.000 0.801 27 E CB 0.014 29.714 29.700 -0.000 0.000 0.743 27 E HN 0.400 nan 8.360 nan 0.000 0.453 28 E N 0.537 120.751 120.200 0.024 0.000 2.072 28 E HA -0.111 4.239 4.350 0.001 0.000 0.190 28 E C 2.254 178.913 176.600 0.099 0.000 0.982 28 E CA 0.455 56.886 56.400 0.051 0.000 0.803 28 E CB -0.370 29.345 29.700 0.026 0.000 0.755 28 E HN 0.100 nan 8.360 nan 0.000 0.453 29 V N 2.183 122.183 119.914 0.143 0.000 2.427 29 V HA -0.216 3.905 4.120 0.001 0.000 0.248 29 V C 1.669 177.823 176.094 0.100 0.000 1.051 29 V CA 1.619 64.012 62.300 0.154 0.000 1.048 29 V CB -0.326 31.654 31.823 0.262 0.000 0.666 29 V HN 0.156 nan 8.190 nan 0.000 0.456 30 N N 0.052 118.810 118.700 0.097 0.000 2.120 30 N HA -0.145 4.596 4.740 0.001 0.000 0.188 30 N C 2.090 177.661 175.510 0.101 0.000 1.024 30 N CA 1.764 54.867 53.050 0.088 0.000 0.852 30 N CB -0.639 37.890 38.487 0.070 0.000 1.003 30 N HN 0.511 nan 8.380 nan 0.000 0.424 31 S N 0.485 116.242 115.700 0.095 0.000 2.359 31 S HA -0.076 4.394 4.470 0.001 0.000 0.224 31 S C 1.879 176.575 174.600 0.161 0.000 1.035 31 S CA 0.724 58.989 58.200 0.107 0.000 1.018 31 S CB -0.369 62.883 63.200 0.087 0.000 0.876 31 S HN 0.227 nan 8.310 nan 0.000 0.448 32 L N 1.400 122.713 121.223 0.150 0.000 2.017 32 L HA 0.005 4.346 4.340 0.001 0.000 0.208 32 L C 2.630 179.615 176.870 0.191 0.000 1.073 32 L CA 2.423 57.365 54.840 0.170 0.000 0.745 32 L CB -1.225 40.899 42.059 0.110 0.000 0.894 32 L HN 0.408 nan 8.230 nan 0.000 0.432 33 S N -0.640 115.149 115.700 0.149 0.000 2.356 33 S HA -0.221 4.250 4.470 0.001 0.000 0.223 33 S C 1.812 176.611 174.600 0.332 0.000 1.032 33 S CA 1.942 60.262 58.200 0.201 0.000 1.005 33 S CB -0.546 62.754 63.200 0.166 0.000 0.867 33 S HN 0.696 nan 8.310 nan 0.000 0.449 34 N N -0.528 118.327 118.700 0.259 0.000 2.166 34 N HA -0.133 4.608 4.740 0.001 0.000 0.186 34 N C 1.829 177.502 175.510 0.272 0.000 1.019 34 N CA 1.293 54.487 53.050 0.241 0.000 0.856 34 N CB -0.324 38.253 38.487 0.149 0.000 0.993 34 N HN 0.599 nan 8.380 nan 0.000 0.426 35 H N -0.266 118.896 119.070 0.154 0.000 2.293 35 H HA -0.168 4.389 4.556 0.002 0.000 0.300 35 H C 2.026 177.448 175.328 0.157 0.000 1.082 35 H CA 1.309 57.440 56.048 0.138 0.000 1.308 35 H CB -0.056 29.787 29.762 0.135 0.000 1.375 35 H HN 0.194 nan 8.280 nan 0.000 0.495 36 F N 1.119 121.142 119.950 0.122 0.000 2.091 36 F HA -0.253 4.274 4.527 0.001 0.000 0.299 36 F C 1.996 177.747 175.800 -0.083 0.000 1.103 36 F CA 2.132 60.114 58.000 -0.030 0.000 1.228 36 F CB -0.500 38.417 39.000 -0.137 0.000 0.984 36 F HN 0.279 nan 8.300 nan 0.000 0.477 37 H N -1.688 117.441 119.070 0.097 0.000 2.547 37 H HA -0.015 4.541 4.556 0.001 0.000 0.272 37 H C 1.496 176.800 175.328 -0.039 0.000 0.989 37 H CA 0.862 56.884 56.048 -0.043 0.000 1.214 37 H CB -0.192 29.613 29.762 0.073 0.000 1.389 37 H HN 0.194 nan 8.280 nan 0.000 0.577 38 N N 0.115 118.883 118.700 0.113 0.000 2.412 38 N HA -0.029 4.712 4.740 0.001 0.000 0.184 38 N C -0.466 175.083 175.510 0.065 0.000 1.101 38 N CA -0.003 53.104 53.050 0.095 0.000 0.881 38 N CB 0.123 38.683 38.487 0.122 0.000 0.969 38 N HN 0.067 nan 8.380 nan 0.000 0.459 39 L N 1.713 122.941 121.223 0.008 0.000 2.418 39 L HA 0.097 4.438 4.340 0.001 0.000 0.274 39 L C 1.222 178.075 176.870 -0.029 0.000 1.135 39 L CA 0.667 55.507 54.840 0.001 0.000 0.870 39 L CB 0.663 42.701 42.059 -0.034 0.000 1.154 39 L HN 0.209 nan 8.230 nan 0.000 0.462 40 E N 0.735 120.943 120.200 0.014 0.000 2.276 40 E HA -0.057 4.294 4.350 0.001 0.000 0.193 40 E C 1.344 177.959 176.600 0.025 0.000 0.983 40 E CA 0.947 57.352 56.400 0.008 0.000 0.861 40 E CB 0.310 30.020 29.700 0.016 0.000 0.817 40 E HN 0.754 nan 8.360 nan 0.000 0.485 41 S N -0.227 115.508 115.700 0.058 0.000 2.524 41 S HA 0.006 4.477 4.470 0.001 0.000 0.215 41 S C 0.140 174.836 174.600 0.160 0.000 0.986 41 S CA -0.654 57.593 58.200 0.079 0.000 0.911 41 S CB -0.070 63.163 63.200 0.056 0.000 0.805 41 S HN 0.273 nan 8.310 nan 0.000 0.501 42 W N 3.963 125.225 121.300 -0.063 0.000 2.317 42 W HA 0.560 5.221 4.660 0.001 0.000 0.327 42 W C -0.684 175.802 176.519 -0.054 0.000 1.036 42 W CA -1.688 55.623 57.345 -0.055 0.000 1.419 42 W CB 0.198 29.621 29.460 -0.061 0.000 1.253 42 W HN -0.012 nan 8.180 nan 0.000 0.392 43 R N 6.067 126.624 120.500 0.096 0.000 2.545 43 R HA 0.235 4.575 4.340 0.001 0.000 0.289 43 R C -1.174 175.112 176.300 -0.024 0.000 1.327 43 R CA -0.310 55.750 56.100 -0.066 0.000 1.040 43 R CB 1.090 31.378 30.300 -0.021 0.000 1.176 43 R HN 0.591 nan 8.270 nan 0.000 0.518 44 D N -0.025 120.306 120.400 -0.114 0.000 2.779 44 D HA 0.208 4.849 4.640 0.001 0.000 0.331 44 D C 0.365 176.625 176.300 -0.067 0.000 1.331 44 D CA -0.623 53.365 54.000 -0.020 0.000 0.866 44 D CB 0.187 41.052 40.800 0.110 0.000 1.409 44 D HN 0.070 nan 8.370 nan 0.000 0.486 45 A N -0.452 122.366 122.820 -0.004 0.000 2.015 45 A HA -0.064 4.257 4.320 0.001 0.000 0.219 45 A C 1.934 179.519 177.584 0.002 0.000 1.163 45 A CA 1.246 53.279 52.037 -0.006 0.000 0.646 45 A CB -0.625 18.384 19.000 0.016 0.000 0.806 45 A HN 0.477 nan 8.150 nan 0.000 0.448 46 R N -0.883 119.648 120.500 0.053 0.000 2.075 46 R HA -0.048 4.293 4.340 0.001 0.000 0.232 46 R C 2.463 178.746 176.300 -0.029 0.000 1.126 46 R CA 1.202 57.375 56.100 0.122 0.000 0.963 46 R CB -0.327 30.157 30.300 0.307 0.000 0.858 46 R HN 0.413 nan 8.270 nan 0.000 0.435 47 R N 1.228 121.456 120.500 -0.453 0.000 2.081 47 R HA -0.152 4.188 4.340 0.001 0.000 0.235 47 R C 1.061 177.194 176.300 -0.277 0.000 1.131 47 R CA 1.865 57.375 56.100 -0.984 0.000 0.960 47 R CB -0.251 29.077 30.300 -1.620 0.000 0.856 47 R HN 0.192 nan 8.270 nan 0.000 0.436 48 D N 0.580 120.874 120.400 -0.176 0.000 2.104 48 D HA -0.196 4.445 4.640 0.001 0.000 0.194 48 D C 1.784 178.071 176.300 -0.020 0.000 0.994 48 D CA 1.287 55.251 54.000 -0.060 0.000 0.830 48 D CB -0.177 40.594 40.800 -0.048 0.000 0.959 48 D HN 0.270 nan 8.370 nan 0.000 0.452 49 K N -0.406 119.991 120.400 -0.004 0.000 2.026 49 K HA -0.161 4.160 4.320 0.001 0.000 0.208 49 K C 2.107 178.724 176.600 0.029 0.000 1.048 49 K CA 0.827 57.128 56.287 0.023 0.000 0.929 49 K CB -0.296 32.240 32.500 0.060 0.000 0.713 49 K HN -0.008 nan 8.250 nan 0.000 0.439 50 F N 1.201 121.073 119.950 -0.131 0.000 2.234 50 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 50 F C 2.527 178.083 175.800 -0.408 0.000 1.087 50 F CA 1.323 59.190 58.000 -0.223 0.000 1.340 50 F CB -0.554 38.348 39.000 -0.163 0.000 1.031 50 F HN 0.054 nan 8.300 nan 0.000 0.500 51 S N -0.214 115.334 115.700 -0.253 0.000 2.370 51 S HA -0.211 4.259 4.470 0.001 0.000 0.226 51 S C 2.051 176.512 174.600 -0.230 0.000 1.033 51 S CA 1.720 59.782 58.200 -0.230 0.000 1.011 51 S CB -0.339 62.975 63.200 0.191 0.000 0.852 51 S HN 0.551 nan 8.310 nan 0.000 0.457 52 E N 0.012 120.115 120.200 -0.161 0.000 2.072 52 E HA -0.086 4.265 4.350 0.001 0.000 0.191 52 E C 2.158 178.625 176.600 -0.222 0.000 0.985 52 E CA 1.303 57.619 56.400 -0.139 0.000 0.801 52 E CB -0.205 29.446 29.700 -0.081 0.000 0.750 52 E HN 0.368 nan 8.360 nan 0.000 0.452 53 V N 1.485 121.216 119.914 -0.306 0.000 2.332 53 V HA -0.252 3.869 4.120 0.001 0.000 0.248 53 V C 2.266 178.059 176.094 -0.502 0.000 1.055 53 V CA 1.265 63.343 62.300 -0.370 0.000 1.038 53 V CB -0.348 31.243 31.823 -0.386 0.000 0.651 53 V HN 0.236 nan 8.190 nan 0.000 0.450 54 L N -0.146 120.651 121.223 -0.710 0.000 2.056 54 L HA -0.120 4.221 4.340 0.001 0.000 0.207 54 L C 2.199 178.855 176.870 -0.356 0.000 1.078 54 L CA 1.820 56.283 54.840 -0.628 0.000 0.749 54 L CB -1.386 40.192 42.059 -0.802 0.000 0.901 54 L HN 0.344 nan 8.230 nan 0.000 0.433 55 D N -0.531 119.720 120.400 -0.249 0.000 2.123 55 D HA -0.167 4.474 4.640 0.001 0.000 0.196 55 D C 1.881 178.089 176.300 -0.153 0.000 0.992 55 D CA 0.960 54.879 54.000 -0.136 0.000 0.833 55 D CB -0.101 40.650 40.800 -0.080 0.000 0.954 55 D HN 0.281 nan 8.370 nan 0.000 0.455 56 N N 0.260 118.853 118.700 -0.179 0.000 2.270 56 N HA -0.086 4.655 4.740 0.001 0.000 0.181 56 N C 1.822 177.210 175.510 -0.202 0.000 1.016 56 N CA 0.140 53.099 53.050 -0.151 0.000 0.870 56 N CB -0.343 38.066 38.487 -0.129 0.000 0.979 56 N HN 0.144 nan 8.380 nan 0.000 0.431 57 L N 1.658 122.689 121.223 -0.320 0.000 2.017 57 L HA -0.150 4.191 4.340 0.001 0.000 0.208 57 L C 2.178 178.696 176.870 -0.586 0.000 1.073 57 L CA 1.789 56.310 54.840 -0.531 0.000 0.745 57 L CB -0.595 41.072 42.059 -0.653 0.000 0.894 57 L HN -0.049 nan 8.230 nan 0.000 0.432 58 K N -0.809 119.371 120.400 -0.367 0.000 2.063 58 K HA -0.171 4.149 4.320 0.001 0.000 0.208 58 K C 2.385 178.959 176.600 -0.044 0.000 1.048 58 K CA 1.860 58.043 56.287 -0.173 0.000 0.928 58 K CB -0.812 31.634 32.500 -0.089 0.000 0.713 58 K HN 0.383 nan 8.250 nan 0.000 0.442 59 S N -0.875 114.790 115.700 -0.058 0.000 2.359 59 S HA -0.151 4.320 4.470 0.001 0.000 0.224 59 S C 1.792 176.424 174.600 0.053 0.000 1.035 59 S CA 2.104 60.303 58.200 -0.001 0.000 1.018 59 S CB -0.688 62.499 63.200 -0.023 0.000 0.876 59 S HN 0.564 nan 8.310 nan 0.000 0.448 60 T N 1.662 116.240 114.554 0.040 0.000 2.777 60 T HA 0.012 4.363 4.350 0.001 0.000 0.266 60 T C 1.383 176.286 174.700 0.338 0.000 1.040 60 T CA 1.171 63.356 62.100 0.142 0.000 1.141 60 T CB -0.434 68.497 68.868 0.104 0.000 0.868 60 T HN 0.375 nan 8.240 nan 0.000 0.444 61 F N 2.415 122.405 119.950 0.067 0.000 2.216 61 F HA -0.022 4.507 4.527 0.002 0.000 0.300 61 F C 2.240 178.129 175.800 0.149 0.000 1.085 61 F CA 0.174 58.241 58.000 0.113 0.000 1.326 61 F CB -1.083 37.945 39.000 0.047 0.000 1.027 61 F HN 0.148 nan 8.300 nan 0.000 0.497 62 N N 0.409 119.275 118.700 0.276 0.000 2.188 62 N HA -0.149 4.591 4.740 0.001 0.000 0.184 62 N C 1.786 177.379 175.510 0.138 0.000 1.018 62 N CA 1.105 54.255 53.050 0.166 0.000 0.858 62 N CB -0.429 38.119 38.487 0.102 0.000 0.989 62 N HN 0.412 nan 8.380 nan 0.000 0.426 63 E N -0.117 120.176 120.200 0.155 0.000 2.051 63 E HA -0.173 4.178 4.350 0.001 0.000 0.192 63 E C 1.647 178.327 176.600 0.135 0.000 0.991 63 E CA 0.759 57.232 56.400 0.123 0.000 0.799 63 E CB -0.262 29.516 29.700 0.130 0.000 0.748 63 E HN 0.303 nan 8.360 nan 0.000 0.449 64 F N 2.271 122.272 119.950 0.086 0.000 2.102 64 F HA -0.222 4.306 4.527 0.001 0.000 0.298 64 F C 1.906 177.736 175.800 0.050 0.000 1.105 64 F CA 2.046 60.085 58.000 0.065 0.000 1.239 64 F CB -0.260 38.775 39.000 0.058 0.000 0.991 64 F HN -0.074 nan 8.300 nan 0.000 0.474 65 D N -0.137 120.288 120.400 0.041 0.000 2.116 65 D HA -0.278 4.362 4.640 0.001 0.000 0.193 65 D C 2.206 178.422 176.300 -0.141 0.000 0.998 65 D CA 1.821 55.784 54.000 -0.061 0.000 0.836 65 D CB -0.256 40.581 40.800 0.063 0.000 0.951 65 D HN 0.562 nan 8.370 nan 0.000 0.449 66 E N -0.674 119.481 120.200 -0.075 0.000 2.072 66 E HA -0.163 4.187 4.350 0.001 0.000 0.191 66 E C 1.999 178.532 176.600 -0.112 0.000 0.985 66 E CA 0.984 57.345 56.400 -0.066 0.000 0.801 66 E CB -0.198 29.489 29.700 -0.022 0.000 0.750 66 E HN 0.334 nan 8.360 nan 0.000 0.452 67 A N 1.122 123.848 122.820 -0.157 0.000 1.908 67 A HA -0.149 4.172 4.320 0.001 0.000 0.218 67 A C 2.394 179.829 177.584 -0.249 0.000 1.181 67 A CA 1.953 53.883 52.037 -0.177 0.000 0.627 67 A CB -0.871 18.034 19.000 -0.158 0.000 0.818 67 A HN 0.421 nan 8.150 nan 0.000 0.445 68 A N -1.158 121.384 122.820 -0.463 0.000 1.898 68 A HA -0.154 4.166 4.320 0.001 0.000 0.216 68 A C 2.152 179.630 177.584 -0.176 0.000 1.181 68 A CA 2.024 53.814 52.037 -0.410 0.000 0.620 68 A CB -0.528 18.071 19.000 -0.668 0.000 0.819 68 A HN 0.535 nan 8.150 nan 0.000 0.442 69 Q N -0.198 119.515 119.800 -0.145 0.000 2.084 69 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 69 Q C 1.826 177.813 176.000 -0.022 0.000 0.978 69 Q CA 1.982 57.748 55.803 -0.061 0.000 0.844 69 Q CB -0.165 28.546 28.738 -0.044 0.000 0.898 69 Q HN 0.610 nan 8.270 nan 0.000 0.426 70 E N -0.279 119.905 120.200 -0.027 0.000 2.152 70 E HA -0.170 4.181 4.350 0.001 0.000 0.192 70 E C 1.869 178.512 176.600 0.071 0.000 0.983 70 E CA 0.960 57.372 56.400 0.020 0.000 0.818 70 E CB -0.157 29.544 29.700 0.001 0.000 0.758 70 E HN 0.381 nan 8.360 nan 0.000 0.467 71 Q N 0.830 120.651 119.800 0.036 0.000 2.079 71 Q HA -0.040 4.301 4.340 0.001 0.000 0.200 71 Q C 2.127 178.229 176.000 0.171 0.000 0.974 71 Q CA 1.023 56.888 55.803 0.104 0.000 0.840 71 Q CB -0.284 28.486 28.738 0.053 0.000 0.898 71 Q HN 0.283 nan 8.270 nan 0.000 0.430 72 I N 0.019 120.642 120.570 0.088 0.000 2.163 72 I HA -0.318 3.853 4.170 0.001 0.000 0.243 72 I C 2.195 178.365 176.117 0.088 0.000 1.085 72 I CA 1.185 62.530 61.300 0.075 0.000 1.347 72 I CB -0.535 37.477 38.000 0.020 0.000 1.044 72 I HN 0.280 nan 8.210 nan 0.000 0.408 73 A N -0.162 122.710 122.820 0.086 0.000 1.902 73 A HA -0.279 4.042 4.320 0.001 0.000 0.217 73 A C 2.113 179.756 177.584 0.099 0.000 1.181 73 A CA 1.643 53.724 52.037 0.074 0.000 0.623 73 A CB -1.215 17.827 19.000 0.070 0.000 0.818 73 A HN 0.668 nan 8.150 nan 0.000 0.443 74 W N 0.456 121.757 121.300 0.002 0.000 2.379 74 W HA -0.099 4.562 4.660 0.002 0.000 0.307 74 W C 1.790 178.318 176.519 0.014 0.000 1.200 74 W CA 1.785 59.133 57.345 0.006 0.000 1.297 74 W CB -0.267 29.196 29.460 0.004 0.000 1.140 74 W HN 0.248 nan 8.180 nan 0.000 0.507 75 L N 0.655 121.997 121.223 0.198 0.000 2.046 75 L HA -0.228 4.113 4.340 0.001 0.000 0.208 75 L C 2.542 179.343 176.870 -0.116 0.000 1.077 75 L CA 1.663 56.523 54.840 0.033 0.000 0.747 75 L CB -0.839 41.344 42.059 0.207 0.000 0.896 75 L HN -0.093 nan 8.230 nan 0.000 0.432 76 K N -0.295 120.072 120.400 -0.055 0.000 2.026 76 K HA -0.247 4.074 4.320 0.001 0.000 0.208 76 K C 2.095 178.616 176.600 -0.132 0.000 1.048 76 K CA 1.623 57.869 56.287 -0.068 0.000 0.929 76 K CB -0.100 32.381 32.500 -0.030 0.000 0.713 76 K HN 0.093 nan 8.250 nan 0.000 0.439 77 E N 1.077 121.166 120.200 -0.185 0.000 2.106 77 E HA -0.187 4.164 4.350 0.001 0.000 0.192 77 E C 1.922 178.336 176.600 -0.311 0.000 0.984 77 E CA 1.212 57.482 56.400 -0.216 0.000 0.806 77 E CB -0.002 29.578 29.700 -0.200 0.000 0.750 77 E HN 0.013 nan 8.360 nan 0.000 0.458 78 R N 0.476 120.656 120.500 -0.533 0.000 2.081 78 R HA -0.015 4.325 4.340 0.001 0.000 0.235 78 R C 2.206 178.336 176.300 -0.284 0.000 1.131 78 R CA 1.614 57.382 56.100 -0.553 0.000 0.960 78 R CB -0.797 28.908 30.300 -0.991 0.000 0.856 78 R HN 0.346 nan 8.270 nan 0.000 0.436 79 I N 0.264 120.706 120.570 -0.213 0.000 2.163 79 I HA -0.329 3.842 4.170 0.001 0.000 0.243 79 I C 2.418 178.481 176.117 -0.089 0.000 1.085 79 I CA 1.697 62.928 61.300 -0.116 0.000 1.347 79 I CB -0.289 37.666 38.000 -0.076 0.000 1.044 79 I HN 0.190 nan 8.210 nan 0.000 0.408 80 R N 0.067 120.511 120.500 -0.094 0.000 2.083 80 R HA -0.148 4.193 4.340 0.001 0.000 0.237 80 R C 2.307 178.575 176.300 -0.053 0.000 1.137 80 R CA 1.483 57.546 56.100 -0.063 0.000 0.951 80 R CB -0.626 29.636 30.300 -0.064 0.000 0.851 80 R HN 0.225 nan 8.270 nan 0.000 0.434 81 V N 1.553 121.418 119.914 -0.082 0.000 2.343 81 V HA -0.219 3.901 4.120 0.001 0.000 0.247 81 V C 2.319 178.395 176.094 -0.030 0.000 1.051 81 V CA 1.639 63.903 62.300 -0.061 0.000 1.036 81 V CB -0.387 31.380 31.823 -0.093 0.000 0.654 81 V HN 0.288 nan 8.190 nan 0.000 0.451 82 L N -0.509 120.687 121.223 -0.045 0.000 2.093 82 L HA -0.182 4.159 4.340 0.001 0.000 0.208 82 L C 2.558 179.452 176.870 0.040 0.000 1.085 82 L CA 1.630 56.464 54.840 -0.009 0.000 0.755 82 L CB -0.610 41.426 42.059 -0.038 0.000 0.904 82 L HN 0.392 nan 8.230 nan 0.000 0.435 83 E N 0.115 120.329 120.200 0.024 0.000 2.072 83 E HA -0.254 4.097 4.350 0.001 0.000 0.191 83 E C 2.049 178.720 176.600 0.118 0.000 0.985 83 E CA 1.419 57.861 56.400 0.070 0.000 0.801 83 E CB -0.026 29.691 29.700 0.028 0.000 0.750 83 E HN 0.602 nan 8.360 nan 0.000 0.452 84 E N 1.122 121.361 120.200 0.065 0.000 2.150 84 E HA -0.219 4.132 4.350 0.001 0.000 0.193 84 E C 1.175 177.823 176.600 0.080 0.000 0.985 84 E CA 1.284 57.719 56.400 0.059 0.000 0.814 84 E CB -0.055 29.657 29.700 0.020 0.000 0.752 84 E HN 0.101 nan 8.360 nan 0.000 0.466 85 D N 0.362 120.814 120.400 0.087 0.000 2.117 85 D HA -0.164 4.477 4.640 0.001 0.000 0.198 85 D C 1.705 178.102 176.300 0.161 0.000 0.982 85 D CA 1.045 55.105 54.000 0.099 0.000 0.828 85 D CB -0.522 40.323 40.800 0.075 0.000 0.967 85 D HN 0.331 nan 8.370 nan 0.000 0.464 86 Y N 1.177 121.518 120.300 0.068 0.000 2.145 86 Y HA -0.174 4.377 4.550 0.001 0.000 0.286 86 Y C 2.230 178.264 175.900 0.225 0.000 1.145 86 Y CA 1.236 59.412 58.100 0.126 0.000 1.148 86 Y CB -0.140 38.378 38.460 0.097 0.000 0.981 86 Y HN -0.095 nan 8.280 nan 0.000 0.507 87 L N 0.298 121.629 121.223 0.180 0.000 2.046 87 L HA -0.221 4.120 4.340 0.001 0.000 0.208 87 L C 2.629 179.551 176.870 0.087 0.000 1.077 87 L CA 1.887 56.789 54.840 0.103 0.000 0.747 87 L CB -0.708 41.410 42.059 0.097 0.000 0.896 87 L HN 0.357 nan 8.230 nan 0.000 0.432 88 E N 0.049 120.298 120.200 0.081 0.000 2.110 88 E HA -0.316 4.034 4.350 0.001 0.000 0.193 88 E C 1.987 178.626 176.600 0.065 0.000 0.988 88 E CA 1.515 57.963 56.400 0.081 0.000 0.804 88 E CB -0.153 29.585 29.700 0.062 0.000 0.745 88 E HN 0.570 nan 8.360 nan 0.000 0.458 89 H N -0.801 118.216 119.070 -0.089 0.000 2.518 89 H HA -0.066 4.491 4.556 0.001 0.000 0.289 89 H C 0.798 175.880 175.328 -0.410 0.000 1.051 89 H CA 1.841 57.745 56.048 -0.239 0.000 1.280 89 H CB -0.003 29.575 29.762 -0.306 0.000 1.380 89 H HN 0.308 nan 8.280 nan 0.000 0.566 90 H N -2.140 116.868 119.070 -0.104 0.000 2.652 90 H HA 0.131 4.688 4.556 0.001 0.000 0.274 90 H C 0.358 175.656 175.328 -0.050 0.000 1.021 90 H CA 0.140 56.113 56.048 -0.125 0.000 1.187 90 H CB 0.278 29.942 29.762 -0.162 0.000 1.505 90 H HN 0.359 nan 8.280 nan 0.000 0.530 91 H N 0.000 119.047 119.070 -0.038 0.000 2.539 91 H HA 0.000 4.557 4.556 0.001 0.000 0.296 91 H CA 0.000 56.027 56.048 -0.035 0.000 1.023 91 H CB 0.000 29.746 29.762 -0.026 0.000 1.292 91 H HN 0.000 nan 8.280 nan 0.000 0.496