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 1sfc_1_C DATA FIRST_RESID 7 DATA SEQUENCE MRNELEEMQR RADQLADESL ESTRRMLQLV EESKDAGIRT LVMLDEQGEQ DATA SEQUENCE LDRVEEGMNH INQDMKEAEK NLKDLGK 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 7 M HA 0.000 nan 4.480 nan 0.000 0.000 7 M C 0.000 176.300 176.300 -0.000 0.000 0.000 7 M CA 0.000 55.300 55.300 -0.000 0.000 0.000 7 M CB 0.000 32.600 32.600 -0.000 0.000 0.000 8 R N 1.275 121.775 120.500 -0.000 0.000 2.139 8 R HA -0.133 4.207 4.340 -0.001 0.000 0.243 8 R C 0.330 176.630 176.300 -0.000 0.000 1.145 8 R CA 2.349 58.449 56.100 -0.000 0.000 0.976 8 R CB -0.604 29.696 30.300 -0.000 0.000 0.866 8 R HN 0.475 nan 8.270 nan 0.000 0.449 9 N N 0.617 119.317 118.700 -0.000 0.000 2.571 9 N HA -0.103 4.636 4.740 -0.001 0.000 0.189 9 N C 0.879 176.389 175.510 -0.000 0.000 1.154 9 N CA 0.821 53.871 53.050 -0.000 0.000 0.907 9 N CB 0.230 38.717 38.487 -0.000 0.000 0.977 9 N HN 0.421 nan 8.380 nan 0.000 0.449 10 E N 0.100 120.299 120.200 -0.000 0.000 2.228 10 E HA 0.105 4.455 4.350 -0.001 0.000 0.197 10 E C 1.530 178.130 176.600 -0.000 0.000 0.909 10 E CA -0.083 56.318 56.400 -0.000 0.000 0.911 10 E CB -0.165 29.535 29.700 -0.000 0.000 0.887 10 E HN 0.121 nan 8.360 nan 0.000 0.481 11 L N 0.977 122.200 121.223 -0.000 0.000 2.353 11 L HA -0.014 4.325 4.340 -0.001 0.000 0.220 11 L C 1.501 178.371 176.870 -0.000 0.000 1.133 11 L CA 1.701 56.541 54.840 -0.000 0.000 0.798 11 L CB -0.090 41.969 42.059 -0.000 0.000 0.922 11 L HN 0.023 nan 8.230 nan 0.000 0.445 12 E N -0.123 120.077 120.200 -0.000 0.000 2.170 12 E HA -0.176 4.173 4.350 -0.001 0.000 0.191 12 E C 1.933 178.533 176.600 -0.000 0.000 0.981 12 E CA 0.923 57.323 56.400 -0.000 0.000 0.830 12 E CB 0.223 29.923 29.700 -0.000 0.000 0.775 12 E HN 0.741 nan 8.360 nan 0.000 0.470 13 E N 0.018 120.217 120.200 -0.000 0.000 2.112 13 E HA -0.035 4.315 4.350 -0.001 0.000 0.190 13 E C 2.016 178.616 176.600 -0.000 0.000 0.979 13 E CA 0.370 56.770 56.400 -0.000 0.000 0.814 13 E CB 0.110 29.810 29.700 -0.000 0.000 0.762 13 E HN 0.127 nan 8.360 nan 0.000 0.460 14 M N 0.417 120.017 119.600 -0.000 0.000 2.279 14 M HA -0.168 4.312 4.480 -0.001 0.000 0.264 14 M C 2.120 178.420 176.300 -0.000 0.000 1.062 14 M CA 1.071 56.371 55.300 -0.000 0.000 1.099 14 M CB 0.095 32.695 32.600 -0.000 0.000 1.394 14 M HN 0.076 nan 8.290 nan 0.000 0.426 15 Q N 0.265 120.065 119.800 -0.000 0.000 2.020 15 Q HA -0.089 4.251 4.340 -0.001 0.000 0.198 15 Q C 2.068 178.068 176.000 -0.000 0.000 0.974 15 Q CA 1.496 57.299 55.803 -0.000 0.000 0.829 15 Q CB -0.430 28.308 28.738 -0.000 0.000 0.894 15 Q HN 0.556 nan 8.270 nan 0.000 0.433 16 R N 0.548 121.048 120.500 -0.000 0.000 2.073 16 R HA -0.125 4.215 4.340 -0.001 0.000 0.234 16 R C 2.396 178.696 176.300 -0.000 0.000 1.134 16 R CA 1.413 57.513 56.100 -0.000 0.000 0.952 16 R CB -0.309 29.991 30.300 -0.000 0.000 0.850 16 R HN 0.043 nan 8.270 nan 0.000 0.433 17 R N 1.413 121.913 120.500 -0.000 0.000 2.091 17 R HA -0.098 4.242 4.340 -0.001 0.000 0.238 17 R C 1.970 178.270 176.300 -0.000 0.000 1.136 17 R CA 2.026 58.126 56.100 -0.000 0.000 0.959 17 R CB -0.724 29.576 30.300 -0.000 0.000 0.856 17 R HN 0.246 nan 8.270 nan 0.000 0.437 18 A N -0.227 122.593 122.820 -0.000 0.000 1.930 18 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 18 A C 1.894 179.478 177.584 -0.000 0.000 1.175 18 A CA 1.737 53.774 52.037 -0.000 0.000 0.627 18 A CB -0.668 18.332 19.000 -0.000 0.000 0.815 18 A HN 0.482 nan 8.150 nan 0.000 0.443 19 D N -1.108 119.292 120.400 -0.000 0.000 2.117 19 D HA -0.161 4.479 4.640 -0.001 0.000 0.198 19 D C 2.142 178.442 176.300 -0.000 0.000 0.982 19 D CA 1.406 55.406 54.000 -0.000 0.000 0.828 19 D CB -0.099 40.701 40.800 -0.000 0.000 0.967 19 D HN 0.602 nan 8.370 nan 0.000 0.464 20 Q N -0.148 119.652 119.800 -0.000 0.000 2.084 20 Q HA -0.130 4.210 4.340 -0.001 0.000 0.202 20 Q C 2.181 178.181 176.000 -0.000 0.000 0.978 20 Q CA 0.875 56.678 55.803 -0.000 0.000 0.844 20 Q CB -0.071 28.667 28.738 -0.000 0.000 0.898 20 Q HN 0.338 nan 8.270 nan 0.000 0.426 21 L N 0.244 121.467 121.223 -0.000 0.000 2.046 21 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 21 L C 2.626 179.496 176.870 -0.000 0.000 1.077 21 L CA 1.035 55.875 54.840 -0.000 0.000 0.747 21 L CB -0.681 41.378 42.059 -0.000 0.000 0.896 21 L HN 0.315 nan 8.230 nan 0.000 0.432 22 A N 0.123 122.943 122.820 -0.000 0.000 1.865 22 A HA -0.267 4.053 4.320 -0.001 0.000 0.217 22 A C 1.919 179.503 177.584 -0.000 0.000 1.191 22 A CA 2.121 54.158 52.037 -0.000 0.000 0.623 22 A CB -0.681 18.319 19.000 -0.000 0.000 0.826 22 A HN 0.376 nan 8.150 nan 0.000 0.444 23 D N -0.213 120.187 120.400 -0.000 0.000 2.133 23 D HA -0.189 4.450 4.640 -0.001 0.000 0.192 23 D C 1.909 178.209 176.300 -0.000 0.000 1.001 23 D CA 1.748 55.748 54.000 -0.000 0.000 0.844 23 D CB -0.523 40.277 40.800 -0.000 0.000 0.944 23 D HN 0.683 nan 8.370 nan 0.000 0.447 24 E N 0.362 120.562 120.200 -0.000 0.000 2.051 24 E HA -0.116 4.234 4.350 -0.001 0.000 0.192 24 E C 2.274 178.874 176.600 -0.000 0.000 0.991 24 E CA 0.994 57.394 56.400 -0.000 0.000 0.799 24 E CB -0.047 29.653 29.700 -0.000 0.000 0.748 24 E HN 0.076 nan 8.360 nan 0.000 0.449 25 S N 1.148 116.848 115.700 -0.000 0.000 2.370 25 S HA -0.146 4.323 4.470 -0.001 0.000 0.226 25 S C 1.935 176.535 174.600 -0.000 0.000 1.033 25 S CA 0.677 58.877 58.200 -0.000 0.000 1.011 25 S CB -0.253 62.947 63.200 -0.000 0.000 0.852 25 S HN 0.244 nan 8.310 nan 0.000 0.457 26 L N 1.496 122.718 121.223 -0.000 0.000 1.989 26 L HA -0.163 4.177 4.340 -0.001 0.000 0.211 26 L C 2.671 179.541 176.870 -0.000 0.000 1.071 26 L CA 1.671 56.511 54.840 -0.000 0.000 0.749 26 L CB -0.444 41.615 42.059 -0.000 0.000 0.890 26 L HN 0.273 nan 8.230 nan 0.000 0.431 27 E N -0.442 119.758 120.200 -0.000 0.000 2.085 27 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 27 E C 2.260 178.860 176.600 -0.000 0.000 0.994 27 E CA 1.533 57.933 56.400 -0.000 0.000 0.801 27 E CB -0.238 29.462 29.700 -0.000 0.000 0.743 27 E HN 0.407 nan 8.360 nan 0.000 0.453 28 S N -0.121 115.579 115.700 -0.000 0.000 2.370 28 S HA -0.163 4.307 4.470 -0.001 0.000 0.226 28 S C 2.120 176.720 174.600 -0.000 0.000 1.033 28 S CA 2.323 60.523 58.200 -0.000 0.000 1.011 28 S CB -0.344 62.856 63.200 -0.000 0.000 0.852 28 S HN 0.531 nan 8.310 nan 0.000 0.457 29 T N -0.354 114.200 114.554 -0.000 0.000 2.821 29 T HA 0.026 4.375 4.350 -0.001 0.000 0.267 29 T C 1.870 176.570 174.700 -0.000 0.000 1.046 29 T CA 0.785 62.885 62.100 -0.000 0.000 1.139 29 T CB -0.422 68.446 68.868 -0.000 0.000 0.871 29 T HN 0.386 nan 8.240 nan 0.000 0.454 30 R N 0.838 121.337 120.500 -0.000 0.000 2.120 30 R HA 0.101 4.441 4.340 -0.001 0.000 0.234 30 R C 2.927 179.227 176.300 -0.000 0.000 1.123 30 R CA 1.165 57.265 56.100 -0.000 0.000 0.975 30 R CB -0.161 30.139 30.300 -0.000 0.000 0.866 30 R HN 0.455 nan 8.270 nan 0.000 0.446 31 R N -0.102 120.398 120.500 -0.000 0.000 2.093 31 R HA 0.045 4.385 4.340 -0.001 0.000 0.224 31 R C 2.242 178.542 176.300 -0.000 0.000 1.101 31 R CA 1.002 57.102 56.100 -0.000 0.000 0.979 31 R CB -0.148 30.152 30.300 -0.000 0.000 0.877 31 R HN 0.203 nan 8.270 nan 0.000 0.441 32 M N 0.427 120.027 119.600 -0.000 0.000 2.108 32 M HA -0.184 4.295 4.480 -0.001 0.000 0.261 32 M C 2.063 178.363 176.300 -0.000 0.000 1.066 32 M CA 1.326 56.626 55.300 -0.000 0.000 1.107 32 M CB -0.300 32.299 32.600 -0.000 0.000 1.356 32 M HN 0.089 nan 8.290 nan 0.000 0.406 33 L N 0.973 122.196 121.223 -0.000 0.000 1.990 33 L HA -0.272 4.068 4.340 -0.001 0.000 0.213 33 L C 2.696 179.566 176.870 -0.000 0.000 1.072 33 L CA 2.224 57.064 54.840 -0.000 0.000 0.755 33 L CB -1.065 40.994 42.059 -0.000 0.000 0.889 33 L HN 0.467 nan 8.230 nan 0.000 0.432 34 Q N -2.184 117.616 119.800 -0.000 0.000 2.123 34 Q HA -0.202 4.138 4.340 -0.001 0.000 0.199 34 Q C 2.193 178.193 176.000 -0.000 0.000 0.966 34 Q CA 1.187 56.990 55.803 -0.000 0.000 0.845 34 Q CB -0.751 27.986 28.738 -0.000 0.000 0.907 34 Q HN 0.321 nan 8.270 nan 0.000 0.439 35 L N 0.980 122.203 121.223 -0.000 0.000 2.013 35 L HA -0.146 4.194 4.340 -0.001 0.000 0.212 35 L C 2.349 179.218 176.870 -0.000 0.000 1.073 35 L CA 1.368 56.208 54.840 -0.000 0.000 0.753 35 L CB -0.785 41.274 42.059 -0.000 0.000 0.890 35 L HN 0.244 nan 8.230 nan 0.000 0.432 36 V N -1.416 118.498 119.914 -0.000 0.000 2.871 36 V HA -0.164 3.955 4.120 -0.001 0.000 0.256 36 V C 2.425 178.519 176.094 -0.000 0.000 1.082 36 V CA 1.225 63.525 62.300 -0.000 0.000 1.105 36 V CB 0.191 32.014 31.823 -0.000 0.000 0.713 36 V HN 0.490 nan 8.190 nan 0.000 0.473 37 E N 0.316 120.516 120.200 -0.000 0.000 2.076 37 E HA -0.159 4.190 4.350 -0.001 0.000 0.190 37 E C 2.146 178.746 176.600 -0.000 0.000 0.979 37 E CA 1.438 57.838 56.400 -0.000 0.000 0.807 37 E CB -0.143 29.557 29.700 -0.000 0.000 0.761 37 E HN 0.670 nan 8.360 nan 0.000 0.454 38 E N -0.264 119.936 120.200 -0.000 0.000 2.085 38 E HA -0.160 4.190 4.350 -0.001 0.000 0.194 38 E C 2.103 178.703 176.600 -0.000 0.000 0.994 38 E CA 1.391 57.791 56.400 -0.000 0.000 0.801 38 E CB -0.059 29.640 29.700 -0.000 0.000 0.743 38 E HN 0.164 nan 8.360 nan 0.000 0.453 39 S N 1.012 116.712 115.700 -0.000 0.000 2.368 39 S HA -0.180 4.290 4.470 -0.001 0.000 0.225 39 S C 1.863 176.463 174.600 -0.000 0.000 1.030 39 S CA 1.066 59.266 58.200 -0.000 0.000 0.999 39 S CB -0.150 63.050 63.200 -0.000 0.000 0.844 39 S HN 0.187 nan 8.310 nan 0.000 0.459 40 K N 0.988 121.388 120.400 -0.000 0.000 2.097 40 K HA -0.154 4.165 4.320 -0.001 0.000 0.206 40 K C 1.296 177.896 176.600 -0.000 0.000 1.049 40 K CA 1.528 57.815 56.287 -0.000 0.000 0.933 40 K CB -0.110 32.390 32.500 -0.000 0.000 0.717 40 K HN 0.210 nan 8.250 nan 0.000 0.442 41 D N 0.241 120.641 120.400 -0.000 0.000 2.117 41 D HA -0.110 4.529 4.640 -0.001 0.000 0.198 41 D C 1.765 178.065 176.300 -0.000 0.000 0.982 41 D CA 1.237 55.236 54.000 -0.000 0.000 0.828 41 D CB -0.113 40.687 40.800 -0.000 0.000 0.967 41 D HN 0.320 nan 8.370 nan 0.000 0.464 42 A N 0.902 123.721 122.820 -0.000 0.000 1.933 42 A HA -0.019 4.301 4.320 -0.001 0.000 0.218 42 A C 2.338 179.921 177.584 -0.001 0.000 1.175 42 A CA 2.021 54.058 52.037 -0.000 0.000 0.628 42 A CB -0.957 18.043 19.000 -0.000 0.000 0.814 42 A HN 0.299 nan 8.150 nan 0.000 0.444 43 G N 0.245 109.045 108.800 -0.001 0.000 2.414 43 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.215 43 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.215 43 G C 1.424 176.323 174.900 -0.001 0.000 1.188 43 G CA 1.069 46.169 45.100 -0.001 0.000 0.783 43 G HN 0.337 nan 8.290 nan 0.000 0.537 44 I N 1.108 121.678 120.570 -0.001 0.000 2.091 44 I HA -0.188 3.981 4.170 -0.001 0.000 0.239 44 I C 2.659 178.775 176.117 -0.001 0.000 1.061 44 I CA 1.546 62.846 61.300 -0.001 0.000 1.317 44 I CB -1.248 36.751 38.000 -0.000 0.000 1.031 44 I HN 0.220 nan 8.210 nan 0.000 0.401 45 R N 0.449 120.949 120.500 -0.001 0.000 2.133 45 R HA -0.207 4.133 4.340 -0.001 0.000 0.247 45 R C 2.279 178.578 176.300 -0.001 0.000 1.151 45 R CA 2.448 58.548 56.100 -0.001 0.000 0.971 45 R CB -0.220 30.080 30.300 -0.000 0.000 0.866 45 R HN 0.383 nan 8.270 nan 0.000 0.447 46 T N 1.324 115.878 114.554 -0.001 0.000 2.701 46 T HA -0.085 4.265 4.350 -0.001 0.000 0.263 46 T C 1.837 176.537 174.700 -0.001 0.000 1.040 46 T CA 1.447 63.546 62.100 -0.001 0.000 1.147 46 T CB -0.184 68.684 68.868 -0.001 0.000 0.865 46 T HN 0.158 nan 8.240 nan 0.000 0.426 47 L N 0.795 122.017 121.223 -0.001 0.000 1.990 47 L HA -0.155 4.185 4.340 -0.001 0.000 0.213 47 L C 2.717 179.586 176.870 -0.001 0.000 1.072 47 L CA 1.234 56.073 54.840 -0.001 0.000 0.755 47 L CB -1.049 41.010 42.059 -0.001 0.000 0.889 47 L HN 0.131 nan 8.230 nan 0.000 0.432 48 V N -0.138 119.775 119.914 -0.001 0.000 2.231 48 V HA -0.402 3.718 4.120 -0.001 0.000 0.250 48 V C 2.564 178.657 176.094 -0.001 0.000 1.058 48 V CA 2.408 64.707 62.300 -0.001 0.000 1.022 48 V CB -0.447 31.376 31.823 -0.001 0.000 0.640 48 V HN 0.408 nan 8.190 nan 0.000 0.445 49 M N -1.383 118.216 119.600 -0.001 0.000 2.108 49 M HA -0.218 4.262 4.480 -0.001 0.000 0.261 49 M C 2.174 178.473 176.300 -0.002 0.000 1.066 49 M CA 1.761 57.060 55.300 -0.001 0.000 1.107 49 M CB -0.494 32.105 32.600 -0.001 0.000 1.356 49 M HN 0.295 nan 8.290 nan 0.000 0.406 50 L N 0.542 121.764 121.223 -0.002 0.000 2.131 50 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 50 L C 1.834 178.703 176.870 -0.003 0.000 1.092 50 L CA 1.941 56.780 54.840 -0.002 0.000 0.759 50 L CB -0.789 41.269 42.059 -0.002 0.000 0.903 50 L HN 0.277 nan 8.230 nan 0.000 0.435 51 D N -0.842 119.556 120.400 -0.002 0.000 2.077 51 D HA -0.205 4.435 4.640 -0.001 0.000 0.196 51 D C 2.039 178.338 176.300 -0.003 0.000 0.986 51 D CA 1.533 55.531 54.000 -0.003 0.000 0.829 51 D CB 0.051 40.850 40.800 -0.002 0.000 0.983 51 D HN 0.539 nan 8.370 nan 0.000 0.453 52 E N -0.007 120.191 120.200 -0.002 0.000 2.110 52 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 52 E C 2.243 178.842 176.600 -0.003 0.000 0.988 52 E CA 0.722 57.120 56.400 -0.002 0.000 0.804 52 E CB -0.409 29.291 29.700 -0.001 0.000 0.745 52 E HN 0.474 nan 8.360 nan 0.000 0.458 53 Q N 0.706 120.505 119.800 -0.003 0.000 2.124 53 Q HA -0.092 4.247 4.340 -0.001 0.000 0.202 53 Q C 2.446 178.443 176.000 -0.005 0.000 0.977 53 Q CA 1.286 57.087 55.803 -0.003 0.000 0.850 53 Q CB -0.284 28.452 28.738 -0.003 0.000 0.901 53 Q HN 0.478 nan 8.270 nan 0.000 0.429 54 G N 1.099 109.897 108.800 -0.005 0.000 2.440 54 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.218 54 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.218 54 G C 1.116 176.012 174.900 -0.008 0.000 1.154 54 G CA 0.677 45.773 45.100 -0.006 0.000 0.767 54 G HN 0.326 nan 8.290 nan 0.000 0.552 55 E N 0.075 120.272 120.200 -0.006 0.000 2.106 55 E HA -0.138 4.212 4.350 -0.001 0.000 0.192 55 E C 2.661 179.256 176.600 -0.008 0.000 0.984 55 E CA 0.819 57.215 56.400 -0.007 0.000 0.806 55 E CB -0.121 29.576 29.700 -0.004 0.000 0.750 55 E HN 0.540 nan 8.360 nan 0.000 0.458 56 Q N 0.472 120.268 119.800 -0.006 0.000 2.061 56 Q HA -0.169 4.171 4.340 -0.001 0.000 0.204 56 Q C 2.407 178.401 176.000 -0.010 0.000 0.984 56 Q CA 1.100 56.900 55.803 -0.006 0.000 0.846 56 Q CB -0.140 28.596 28.738 -0.004 0.000 0.902 56 Q HN 0.318 nan 8.270 nan 0.000 0.421 57 L N 0.750 121.966 121.223 -0.011 0.000 2.042 57 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 57 L C 1.919 178.777 176.870 -0.020 0.000 1.076 57 L CA 0.986 55.817 54.840 -0.014 0.000 0.749 57 L CB -0.522 41.530 42.059 -0.012 0.000 0.893 57 L HN 0.218 nan 8.230 nan 0.000 0.432 58 D N 0.099 120.487 120.400 -0.020 0.000 2.104 58 D HA -0.178 4.462 4.640 -0.001 0.000 0.194 58 D C 2.336 178.612 176.300 -0.039 0.000 0.994 58 D CA 1.238 55.222 54.000 -0.028 0.000 0.830 58 D CB -0.163 40.624 40.800 -0.022 0.000 0.959 58 D HN 0.245 nan 8.370 nan 0.000 0.452 59 R N 0.276 120.759 120.500 -0.030 0.000 2.120 59 R HA -0.069 4.271 4.340 -0.001 0.000 0.234 59 R C 2.381 178.656 176.300 -0.041 0.000 1.123 59 R CA 0.472 56.552 56.100 -0.033 0.000 0.975 59 R CB -0.260 30.033 30.300 -0.012 0.000 0.866 59 R HN 0.094 nan 8.270 nan 0.000 0.446 60 V N 0.943 120.839 119.914 -0.030 0.000 2.307 60 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 60 V C 2.293 178.361 176.094 -0.044 0.000 1.045 60 V CA 2.030 64.314 62.300 -0.027 0.000 1.024 60 V CB -0.416 31.396 31.823 -0.018 0.000 0.651 60 V HN 0.383 nan 8.190 nan 0.000 0.449 61 E N 0.102 120.273 120.200 -0.048 0.000 2.051 61 E HA -0.304 4.046 4.350 -0.001 0.000 0.192 61 E C 2.244 178.785 176.600 -0.099 0.000 0.991 61 E CA 1.790 58.156 56.400 -0.057 0.000 0.799 61 E CB -0.170 29.502 29.700 -0.047 0.000 0.748 61 E HN 0.700 nan 8.360 nan 0.000 0.449 62 E N -0.647 119.470 120.200 -0.138 0.000 2.085 62 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 62 E C 1.993 178.349 176.600 -0.407 0.000 0.994 62 E CA 1.259 57.497 56.400 -0.270 0.000 0.801 62 E CB -0.372 29.167 29.700 -0.270 0.000 0.743 62 E HN 0.386 nan 8.360 nan 0.000 0.453 63 G N 0.355 109.018 108.800 -0.227 0.000 2.470 63 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.220 63 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.220 63 G C 1.402 176.279 174.900 -0.039 0.000 1.121 63 G CA 0.780 45.822 45.100 -0.097 0.000 0.766 63 G HN 0.203 nan 8.290 nan 0.000 0.553 64 M N 0.844 120.406 119.600 -0.062 0.000 2.236 64 M HA 0.149 4.628 4.480 -0.001 0.000 0.266 64 M C 2.018 178.306 176.300 -0.021 0.000 1.070 64 M CA 0.756 56.041 55.300 -0.025 0.000 1.137 64 M CB -0.241 32.342 32.600 -0.028 0.000 1.378 64 M HN 0.063 nan 8.290 nan 0.000 0.426 65 N N -0.936 117.723 118.700 -0.068 0.000 2.270 65 N HA -0.130 4.610 4.740 -0.001 0.000 0.181 65 N C 1.584 177.120 175.510 0.044 0.000 1.016 65 N CA 0.984 54.011 53.050 -0.038 0.000 0.870 65 N CB -0.498 37.943 38.487 -0.078 0.000 0.979 65 N HN 0.415 nan 8.380 nan 0.000 0.431 66 H N 1.388 120.458 119.070 -0.000 0.000 2.293 66 H HA 0.052 4.608 4.556 -0.000 0.000 0.300 66 H C 2.299 177.627 175.328 -0.000 0.000 1.082 66 H CA 0.748 56.797 56.048 -0.000 0.000 1.308 66 H CB -0.511 29.251 29.762 -0.000 0.000 1.375 66 H HN 0.176 nan 8.280 nan 0.000 0.495 67 I N 0.790 121.444 120.570 0.139 0.000 2.194 67 I HA -0.330 3.839 4.170 -0.001 0.000 0.246 67 I C 2.349 178.495 176.117 0.049 0.000 1.093 67 I CA 1.865 63.208 61.300 0.072 0.000 1.355 67 I CB -0.352 37.677 38.000 0.048 0.000 1.046 67 I HN 0.270 nan 8.210 nan 0.000 0.413 68 N N 0.606 119.332 118.700 0.043 0.000 2.223 68 N HA -0.269 4.470 4.740 -0.001 0.000 0.185 68 N C 1.825 177.354 175.510 0.032 0.000 1.016 68 N CA 1.448 54.515 53.050 0.029 0.000 0.863 68 N CB -0.010 38.489 38.487 0.020 0.000 0.983 68 N HN 0.216 nan 8.380 nan 0.000 0.429 69 Q N 0.483 120.311 119.800 0.047 0.000 2.036 69 Q HA -0.007 4.333 4.340 -0.001 0.000 0.195 69 Q C 1.163 177.180 176.000 0.028 0.000 0.971 69 Q CA 1.665 57.492 55.803 0.040 0.000 0.826 69 Q CB -0.402 28.372 28.738 0.059 0.000 0.896 69 Q HN 0.360 nan 8.270 nan 0.000 0.449 70 D N -0.361 120.057 120.400 0.030 0.000 2.149 70 D HA -0.194 4.446 4.640 -0.001 0.000 0.194 70 D C 1.538 177.845 176.300 0.011 0.000 1.001 70 D CA 1.062 55.070 54.000 0.012 0.000 0.849 70 D CB -0.159 40.646 40.800 0.008 0.000 0.939 70 D HN 0.268 nan 8.370 nan 0.000 0.449 71 M N 0.470 120.080 119.600 0.016 0.000 2.530 71 M HA -0.098 4.381 4.480 -0.001 0.000 0.261 71 M C 1.620 177.925 176.300 0.009 0.000 1.067 71 M CA 0.972 56.279 55.300 0.012 0.000 1.071 71 M CB -0.436 32.172 32.600 0.013 0.000 1.405 71 M HN 0.071 nan 8.290 nan 0.000 0.478 72 K N -0.362 120.044 120.400 0.010 0.000 2.103 72 K HA -0.107 4.213 4.320 -0.001 0.000 0.204 72 K C 1.735 178.337 176.600 0.004 0.000 1.052 72 K CA 0.784 57.076 56.287 0.007 0.000 0.945 72 K CB 0.042 32.547 32.500 0.009 0.000 0.722 72 K HN 0.314 nan 8.250 nan 0.000 0.443 73 E N 0.849 121.050 120.200 0.003 0.000 2.107 73 E HA -0.086 4.263 4.350 -0.001 0.000 0.191 73 E C 2.067 178.667 176.600 0.000 0.000 0.982 73 E CA 0.825 57.226 56.400 0.000 0.000 0.809 73 E CB -0.118 29.581 29.700 -0.003 0.000 0.756 73 E HN 0.257 nan 8.360 nan 0.000 0.459 74 A N 1.630 124.451 122.820 0.001 0.000 1.877 74 A HA -0.222 4.098 4.320 -0.001 0.000 0.216 74 A C 2.067 179.652 177.584 0.002 0.000 1.186 74 A CA 1.681 53.719 52.037 0.001 0.000 0.620 74 A CB -0.504 18.498 19.000 0.003 0.000 0.822 74 A HN 0.182 nan 8.150 nan 0.000 0.443 75 E N -0.502 119.700 120.200 0.003 0.000 2.110 75 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 75 E C 2.108 178.709 176.600 0.002 0.000 0.988 75 E CA 1.402 57.803 56.400 0.003 0.000 0.804 75 E CB -0.088 29.614 29.700 0.004 0.000 0.745 75 E HN 0.655 nan 8.360 nan 0.000 0.458 76 K N 0.732 121.133 120.400 0.002 0.000 2.001 76 K HA -0.160 4.160 4.320 -0.001 0.000 0.208 76 K C 1.816 178.417 176.600 0.000 0.000 1.048 76 K CA 1.353 57.641 56.287 0.001 0.000 0.932 76 K CB 0.026 32.526 32.500 0.001 0.000 0.715 76 K HN 0.017 nan 8.250 nan 0.000 0.437 77 N N 1.514 120.214 118.700 -0.000 0.000 2.036 77 N HA -0.216 4.523 4.740 -0.001 0.000 0.195 77 N C 2.033 177.543 175.510 -0.000 0.000 1.037 77 N CA 1.369 54.419 53.050 -0.001 0.000 0.855 77 N CB -0.593 37.893 38.487 -0.001 0.000 1.033 77 N HN 0.194 nan 8.380 nan 0.000 0.423 78 L N 1.266 122.489 121.223 0.000 0.000 1.963 78 L HA -0.257 4.082 4.340 -0.001 0.000 0.220 78 L C 2.582 179.452 176.870 0.000 0.000 1.076 78 L CA 1.700 56.541 54.840 0.000 0.000 0.772 78 L CB -0.573 41.487 42.059 0.001 0.000 0.892 78 L HN 0.248 nan 8.230 nan 0.000 0.435 79 K N 0.005 120.406 120.400 0.001 0.000 2.077 79 K HA -0.272 4.048 4.320 -0.001 0.000 0.213 79 K C 1.588 178.188 176.600 0.000 0.000 1.051 79 K CA 2.280 58.568 56.287 0.001 0.000 0.929 79 K CB -0.160 32.341 32.500 0.001 0.000 0.715 79 K HN 0.280 nan 8.250 nan 0.000 0.451 80 D N 0.508 120.909 120.400 0.000 0.000 2.351 80 D HA -0.106 4.533 4.640 -0.001 0.000 0.216 80 D C 1.684 177.984 176.300 -0.000 0.000 0.968 80 D CA 0.626 54.626 54.000 -0.000 0.000 0.899 80 D CB 0.094 40.894 40.800 -0.000 0.000 0.907 80 D HN 0.309 nan 8.370 nan 0.000 0.514 81 L N -0.343 120.880 121.223 -0.000 0.000 2.162 81 L HA 0.073 4.412 4.340 -0.001 0.000 0.205 81 L C 2.037 178.907 176.870 -0.000 0.000 1.086 81 L CA 0.771 55.611 54.840 -0.000 0.000 0.778 81 L CB -0.164 41.895 42.059 -0.000 0.000 0.928 81 L HN 0.024 nan 8.230 nan 0.000 0.446 82 G N -0.205 108.595 108.800 0.000 0.000 3.279 82 G HA2 0.078 4.038 3.960 -0.001 0.000 0.230 82 G HA3 0.078 4.038 3.960 -0.001 0.000 0.230 82 G C 0.180 175.080 174.900 0.000 0.000 1.230 82 G CA -0.111 44.989 45.100 0.000 0.000 0.891 82 G HN 0.129 nan 8.290 nan 0.000 0.518 83 K N 0.000 120.400 120.400 0.000 0.000 0.000 83 K HA 0.000 4.320 4.320 -0.001 0.000 0.000 83 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 83 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 83 K HN 0.000 nan 8.250 nan 0.000 0.000