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 2q73_1_B DATA FIRST_RESID 12 DATA SEQUENCE EFDYAPEQSE HYFFKLIEEV GELSESIRKG KSGQPTLDEL KGSVAEELYD DATA SEQUENCE VLYYVCALAN IHGVNLEKTH ELKEVLNKVK 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.402 176.600 -0.330 0.000 1.382 12 E CA 0.000 56.341 56.400 -0.099 0.000 0.976 12 E CB 0.000 29.709 29.700 0.015 0.000 0.812 13 F N 0.931 120.882 119.950 0.000 0.000 2.605 13 F HA 0.184 4.711 4.527 -0.001 0.000 0.320 13 F C 0.189 176.001 175.800 0.019 0.000 1.159 13 F CA -0.693 57.301 58.000 -0.010 0.000 0.999 13 F CB 1.581 40.552 39.000 -0.048 0.000 1.258 13 F HN -0.065 nan 8.300 nan 0.000 0.464 14 D N 0.869 121.390 120.400 0.202 0.000 2.323 14 D HA -0.050 4.589 4.640 -0.002 0.000 0.218 14 D C 0.228 176.648 176.300 0.201 0.000 0.973 14 D CA 0.646 54.745 54.000 0.165 0.000 0.890 14 D CB -0.308 40.558 40.800 0.111 0.000 1.011 14 D HN 0.301 nan 8.370 nan 0.000 0.499 15 Y N 1.445 121.800 120.300 0.092 0.000 2.452 15 Y HA 0.537 5.086 4.550 -0.002 0.000 0.348 15 Y C 1.373 177.294 175.900 0.034 0.000 0.985 15 Y CA -0.982 57.151 58.100 0.055 0.000 1.214 15 Y CB 0.937 39.427 38.460 0.051 0.000 1.136 15 Y HN 0.056 nan 8.280 nan 0.000 0.523 16 A N 7.410 130.039 122.820 -0.320 0.000 1.892 16 A HA -0.140 4.178 4.320 -0.002 0.000 0.218 16 A C -0.498 176.791 177.584 -0.491 0.000 1.188 16 A CA 1.827 53.654 52.037 -0.349 0.000 0.631 16 A CB -1.705 17.127 19.000 -0.281 0.000 0.822 16 A HN 0.715 nan 8.150 nan 0.000 0.447 17 P HA -0.140 nan 4.420 nan 0.000 0.216 17 P C 1.136 178.241 177.300 -0.326 0.000 1.150 17 P CA 1.454 64.240 63.100 -0.523 0.000 0.837 17 P CB -0.073 31.287 31.700 -0.565 0.000 0.786 18 E N -0.688 119.356 120.200 -0.260 0.000 2.150 18 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 18 E C 2.167 178.658 176.600 -0.182 0.000 0.985 18 E CA 0.756 57.162 56.400 0.009 0.000 0.814 18 E CB -0.224 29.648 29.700 0.286 0.000 0.752 18 E HN 0.332 nan 8.360 nan 0.000 0.466 19 Q N 0.415 119.945 119.800 -0.449 0.000 2.046 19 Q HA -0.165 4.174 4.340 -0.002 0.000 0.200 19 Q C 2.286 177.867 176.000 -0.699 0.000 0.975 19 Q CA 1.675 56.811 55.803 -1.111 0.000 0.836 19 Q CB -0.088 28.181 28.738 -0.782 0.000 0.896 19 Q HN 0.085 nan 8.270 nan 0.000 0.428 20 S N -0.005 115.491 115.700 -0.339 0.000 2.353 20 S HA -0.241 4.228 4.470 -0.002 0.000 0.222 20 S C 1.643 176.211 174.600 -0.053 0.000 1.035 20 S CA 1.778 59.918 58.200 -0.099 0.000 1.025 20 S CB -0.248 62.875 63.200 -0.127 0.000 0.902 20 S HN 0.479 nan 8.310 nan 0.000 0.440 21 E N -0.518 119.607 120.200 -0.126 0.000 2.058 21 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 21 E C 1.995 178.546 176.600 -0.082 0.000 0.997 21 E CA 1.571 57.879 56.400 -0.154 0.000 0.801 21 E CB -0.345 29.289 29.700 -0.111 0.000 0.746 21 E HN 0.803 nan 8.360 nan 0.000 0.450 22 H N -0.410 118.607 119.070 -0.088 0.000 2.290 22 H HA -0.198 4.357 4.556 -0.002 0.000 0.298 22 H C 1.609 176.945 175.328 0.013 0.000 1.087 22 H CA 1.895 57.956 56.048 0.022 0.000 1.291 22 H CB -0.209 29.470 29.762 -0.139 0.000 1.369 22 H HN 0.160 nan 8.280 nan 0.000 0.492 23 Y N -0.967 119.297 120.300 -0.061 0.000 2.293 23 Y HA -0.116 4.433 4.550 -0.002 0.000 0.291 23 Y C 2.377 178.212 175.900 -0.108 0.000 1.137 23 Y CA 1.008 59.062 58.100 -0.077 0.000 1.202 23 Y CB -0.964 37.576 38.460 0.133 0.000 0.990 23 Y HN 0.315 nan 8.280 nan 0.000 0.537 24 F N -0.720 119.204 119.950 -0.044 0.000 2.146 24 F HA -0.172 4.354 4.527 -0.002 0.000 0.298 24 F C 1.909 177.625 175.800 -0.138 0.000 1.096 24 F CA 1.018 58.947 58.000 -0.120 0.000 1.275 24 F CB -0.670 38.212 39.000 -0.197 0.000 1.008 24 F HN -0.084 nan 8.300 nan 0.000 0.480 25 F N 1.069 120.931 119.950 -0.146 0.000 2.095 25 F HA -0.225 4.301 4.527 -0.001 0.000 0.298 25 F C 2.365 177.936 175.800 -0.381 0.000 1.104 25 F CA 1.444 59.294 58.000 -0.249 0.000 1.232 25 F CB -1.070 37.841 39.000 -0.147 0.000 0.987 25 F HN -0.155 nan 8.300 nan 0.000 0.475 26 K N 0.135 120.348 120.400 -0.311 0.000 2.063 26 K HA -0.177 4.142 4.320 -0.002 0.000 0.208 26 K C 2.163 178.412 176.600 -0.586 0.000 1.048 26 K CA 1.002 56.903 56.287 -0.644 0.000 0.928 26 K CB -1.248 30.466 32.500 -1.311 0.000 0.713 26 K HN 0.262 nan 8.250 nan 0.000 0.442 27 L N 1.387 122.340 121.223 -0.449 0.000 1.989 27 L HA -0.174 4.165 4.340 -0.002 0.000 0.211 27 L C 1.996 178.724 176.870 -0.237 0.000 1.071 27 L CA 1.574 56.283 54.840 -0.218 0.000 0.749 27 L CB -0.446 41.515 42.059 -0.164 0.000 0.890 27 L HN 0.017 nan 8.230 nan 0.000 0.431 28 I N -0.147 120.203 120.570 -0.367 0.000 2.286 28 I HA -0.245 3.924 4.170 -0.002 0.000 0.248 28 I C 2.506 178.531 176.117 -0.153 0.000 1.115 28 I CA 1.315 62.446 61.300 -0.282 0.000 1.392 28 I CB -1.475 36.318 38.000 -0.345 0.000 1.065 28 I HN 0.439 nan 8.210 nan 0.000 0.418 29 E N 0.572 120.685 120.200 -0.146 0.000 2.077 29 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 29 E C 2.013 178.577 176.600 -0.059 0.000 0.989 29 E CA 1.011 57.354 56.400 -0.095 0.000 0.800 29 E CB -0.009 29.628 29.700 -0.106 0.000 0.746 29 E HN 0.465 nan 8.360 nan 0.000 0.452 30 E N 0.437 120.605 120.200 -0.052 0.000 2.152 30 E HA -0.100 4.249 4.350 -0.002 0.000 0.192 30 E C 2.344 178.946 176.600 0.003 0.000 0.983 30 E CA 0.530 56.939 56.400 0.015 0.000 0.818 30 E CB -0.166 29.596 29.700 0.103 0.000 0.758 30 E HN 0.135 nan 8.360 nan 0.000 0.467 31 V N 1.294 121.192 119.914 -0.026 0.000 2.343 31 V HA -0.207 3.912 4.120 -0.002 0.000 0.247 31 V C 2.427 178.508 176.094 -0.021 0.000 1.051 31 V CA 2.038 64.323 62.300 -0.026 0.000 1.036 31 V CB -1.160 30.634 31.823 -0.050 0.000 0.654 31 V HN 0.324 nan 8.190 nan 0.000 0.451 32 G N -0.255 108.527 108.800 -0.030 0.000 2.459 32 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.217 32 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.217 32 G C 1.436 176.331 174.900 -0.009 0.000 1.183 32 G CA 0.968 46.055 45.100 -0.021 0.000 0.776 32 G HN 0.590 nan 8.290 nan 0.000 0.552 33 E N -0.108 120.089 120.200 -0.004 0.000 2.153 33 E HA -0.097 4.252 4.350 -0.002 0.000 0.194 33 E C 2.400 179.007 176.600 0.011 0.000 0.988 33 E CA 0.696 57.100 56.400 0.006 0.000 0.811 33 E CB -0.170 29.538 29.700 0.015 0.000 0.746 33 E HN 0.372 nan 8.360 nan 0.000 0.466 34 L N 0.970 122.200 121.223 0.012 0.000 2.046 34 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 34 L C 2.408 179.283 176.870 0.009 0.000 1.077 34 L CA 1.825 56.674 54.840 0.014 0.000 0.747 34 L CB -0.692 41.376 42.059 0.015 0.000 0.896 34 L HN -0.040 nan 8.230 nan 0.000 0.432 35 S N -0.822 114.880 115.700 0.003 0.000 2.359 35 S HA -0.297 4.172 4.470 -0.002 0.000 0.224 35 S C 2.081 176.683 174.600 0.003 0.000 1.035 35 S CA 1.705 59.906 58.200 0.002 0.000 1.018 35 S CB -0.434 62.765 63.200 -0.002 0.000 0.876 35 S HN 0.673 nan 8.310 nan 0.000 0.448 36 E N -0.016 120.185 120.200 0.003 0.000 2.051 36 E HA -0.107 4.242 4.350 -0.002 0.000 0.192 36 E C 2.062 178.665 176.600 0.006 0.000 0.991 36 E CA 1.457 57.859 56.400 0.004 0.000 0.799 36 E CB -0.251 29.451 29.700 0.003 0.000 0.748 36 E HN 0.538 nan 8.360 nan 0.000 0.449 37 S N 0.310 116.016 115.700 0.009 0.000 2.383 37 S HA -0.088 4.381 4.470 -0.002 0.000 0.227 37 S C 1.920 176.526 174.600 0.009 0.000 1.026 37 S CA 0.876 59.082 58.200 0.010 0.000 0.981 37 S CB -0.127 63.082 63.200 0.015 0.000 0.818 37 S HN 0.291 nan 8.310 nan 0.000 0.472 38 I N 1.075 121.650 120.570 0.009 0.000 2.286 38 I HA -0.125 4.044 4.170 -0.002 0.000 0.245 38 I C 2.668 178.789 176.117 0.006 0.000 1.104 38 I CA 0.906 62.211 61.300 0.008 0.000 1.397 38 I CB -0.269 37.735 38.000 0.007 0.000 1.072 38 I HN 0.194 nan 8.210 nan 0.000 0.417 39 R N 1.796 122.299 120.500 0.005 0.000 2.103 39 R HA -0.205 4.134 4.340 -0.002 0.000 0.242 39 R C 1.876 178.178 176.300 0.004 0.000 1.142 39 R CA 1.707 57.809 56.100 0.004 0.000 0.960 39 R CB -0.066 30.235 30.300 0.003 0.000 0.858 39 R HN 0.259 nan 8.270 nan 0.000 0.439 40 K N -0.832 119.571 120.400 0.004 0.000 2.487 40 K HA 0.075 4.394 4.320 -0.002 0.000 0.192 40 K C 0.622 177.225 176.600 0.004 0.000 1.027 40 K CA 0.540 56.830 56.287 0.004 0.000 1.054 40 K CB 0.441 32.943 32.500 0.004 0.000 0.824 40 K HN 0.534 nan 8.250 nan 0.000 0.510 41 G N 2.495 111.298 108.800 0.005 0.000 2.198 41 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.260 41 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.260 41 G C -0.104 174.799 174.900 0.005 0.000 1.025 41 G CA 0.088 45.191 45.100 0.005 0.000 0.769 41 G HN 0.321 nan 8.290 nan 0.000 0.507 42 K N 1.098 121.502 120.400 0.007 0.000 3.006 42 K HA 0.311 4.630 4.320 -0.002 0.000 0.265 42 K C 0.797 177.402 176.600 0.009 0.000 1.279 42 K CA 0.005 56.296 56.287 0.007 0.000 1.229 42 K CB 0.150 32.654 32.500 0.008 0.000 1.555 42 K HN 0.339 nan 8.250 nan 0.000 0.300 43 S N 0.155 115.860 115.700 0.007 0.000 2.686 43 S HA 0.648 5.117 4.470 -0.002 0.000 0.270 43 S C 0.621 175.225 174.600 0.007 0.000 1.194 43 S CA -0.080 58.125 58.200 0.008 0.000 0.990 43 S CB 1.217 64.421 63.200 0.007 0.000 1.029 43 S HN 0.732 nan 8.310 nan 0.000 0.560 44 G N 0.514 109.319 108.800 0.007 0.000 2.685 44 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.387 44 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.387 44 G C -1.053 173.851 174.900 0.006 0.000 1.324 44 G CA -0.558 44.546 45.100 0.005 0.000 0.878 44 G HN 0.675 nan 8.290 nan 0.000 0.527 45 Q N 1.164 120.966 119.800 0.003 0.000 2.398 45 Q HA 0.599 4.938 4.340 -0.002 0.000 0.251 45 Q C -1.577 174.421 176.000 -0.003 0.000 0.999 45 Q CA -1.603 54.200 55.803 0.001 0.000 0.874 45 Q CB 0.980 29.718 28.738 -0.001 0.000 1.215 45 Q HN 0.659 nan 8.270 nan 0.000 0.470 46 P HA 0.159 nan 4.420 nan 0.000 0.272 46 P C -0.497 176.795 177.300 -0.012 0.000 1.223 46 P CA -0.289 62.806 63.100 -0.007 0.000 0.784 46 P CB 0.742 32.438 31.700 -0.006 0.000 0.923 47 T N -0.888 113.659 114.554 -0.012 0.000 2.770 47 T HA 0.105 4.454 4.350 -0.002 0.000 0.281 47 T C 1.331 176.020 174.700 -0.018 0.000 0.981 47 T CA -0.760 61.331 62.100 -0.015 0.000 0.955 47 T CB 0.241 69.102 68.868 -0.012 0.000 1.060 47 T HN 0.161 nan 8.240 nan 0.000 0.531 48 L N 1.484 122.695 121.223 -0.021 0.000 2.021 48 L HA -0.143 4.196 4.340 -0.002 0.000 0.215 48 L C 2.336 179.195 176.870 -0.018 0.000 1.074 48 L CA 2.500 57.326 54.840 -0.024 0.000 0.760 48 L CB -1.097 40.948 42.059 -0.024 0.000 0.889 48 L HN 0.944 nan 8.230 nan 0.000 0.433 49 D N -1.363 119.029 120.400 -0.014 0.000 2.219 49 D HA -0.218 4.421 4.640 -0.002 0.000 0.205 49 D C 1.556 177.852 176.300 -0.008 0.000 0.970 49 D CA 1.489 55.483 54.000 -0.010 0.000 0.851 49 D CB -0.384 40.411 40.800 -0.008 0.000 0.943 49 D HN 0.581 nan 8.370 nan 0.000 0.488 50 E N -0.830 119.365 120.200 -0.008 0.000 2.481 50 E HA 0.114 4.463 4.350 -0.002 0.000 0.198 50 E C 1.684 178.282 176.600 -0.005 0.000 1.027 50 E CA -0.356 56.041 56.400 -0.005 0.000 0.900 50 E CB 0.269 29.966 29.700 -0.005 0.000 0.993 50 E HN 0.109 nan 8.360 nan 0.000 0.482 51 L N 1.774 122.992 121.223 -0.009 0.000 2.017 51 L HA -0.067 4.272 4.340 -0.002 0.000 0.208 51 L C 0.981 177.850 176.870 -0.001 0.000 1.073 51 L CA 1.596 56.430 54.840 -0.010 0.000 0.745 51 L CB -0.162 41.883 42.059 -0.023 0.000 0.894 51 L HN -0.173 nan 8.230 nan 0.000 0.432 52 K N -0.014 120.385 120.400 -0.001 0.000 2.466 52 K HA 0.156 4.475 4.320 -0.002 0.000 0.278 52 K C 0.955 177.560 176.600 0.008 0.000 1.048 52 K CA 0.812 57.102 56.287 0.005 0.000 1.088 52 K CB -0.345 32.157 32.500 0.002 0.000 0.884 52 K HN 0.559 nan 8.250 nan 0.000 0.478 53 G N 2.640 111.449 108.800 0.014 0.000 2.184 53 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.264 53 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.264 53 G C 0.045 174.954 174.900 0.016 0.000 0.975 53 G CA 0.554 45.663 45.100 0.015 0.000 0.642 53 G HN 0.835 nan 8.290 nan 0.000 0.536 54 S N -0.705 115.005 115.700 0.016 0.000 2.585 54 S HA 0.535 5.004 4.470 -0.002 0.000 0.273 54 S C 1.605 176.220 174.600 0.024 0.000 1.339 54 S CA -0.032 58.178 58.200 0.016 0.000 1.028 54 S CB 2.061 65.269 63.200 0.013 0.000 0.906 54 S HN 0.774 nan 8.310 nan 0.000 0.528 55 V N 2.334 122.261 119.914 0.021 0.000 2.324 55 V HA -0.254 3.865 4.120 -0.002 0.000 0.250 55 V C 2.949 179.066 176.094 0.038 0.000 1.060 55 V CA 2.452 64.768 62.300 0.026 0.000 1.042 55 V CB -1.875 29.960 31.823 0.020 0.000 0.650 55 V HN 1.042 nan 8.190 nan 0.000 0.450 56 A N -0.135 122.707 122.820 0.036 0.000 1.859 56 A HA -0.347 3.972 4.320 -0.002 0.000 0.217 56 A C 2.311 179.944 177.584 0.081 0.000 1.198 56 A CA 2.381 54.447 52.037 0.049 0.000 0.629 56 A CB -0.684 18.333 19.000 0.029 0.000 0.830 56 A HN 0.674 nan 8.150 nan 0.000 0.446 57 E N -0.593 119.646 120.200 0.065 0.000 2.085 57 E HA -0.250 4.099 4.350 -0.002 0.000 0.194 57 E C 1.801 178.477 176.600 0.126 0.000 0.994 57 E CA 1.505 57.961 56.400 0.093 0.000 0.801 57 E CB -0.126 29.605 29.700 0.053 0.000 0.743 57 E HN 0.576 nan 8.360 nan 0.000 0.453 58 E N 0.665 120.915 120.200 0.083 0.000 2.106 58 E HA -0.145 4.204 4.350 -0.002 0.000 0.192 58 E C 2.364 179.008 176.600 0.073 0.000 0.984 58 E CA 0.656 57.101 56.400 0.074 0.000 0.806 58 E CB -0.314 29.414 29.700 0.047 0.000 0.750 58 E HN 0.415 nan 8.360 nan 0.000 0.458 59 L N -0.008 121.258 121.223 0.071 0.000 2.046 59 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 59 L C 2.598 179.501 176.870 0.055 0.000 1.077 59 L CA 1.354 56.227 54.840 0.054 0.000 0.747 59 L CB -0.549 41.542 42.059 0.053 0.000 0.896 59 L HN 0.110 nan 8.230 nan 0.000 0.432 60 Y N 1.170 121.481 120.300 0.019 0.000 2.181 60 Y HA -0.298 4.251 4.550 -0.001 0.000 0.288 60 Y C 2.249 178.173 175.900 0.039 0.000 1.146 60 Y CA 1.838 59.950 58.100 0.020 0.000 1.164 60 Y CB -0.192 38.273 38.460 0.008 0.000 0.982 60 Y HN 0.231 nan 8.280 nan 0.000 0.515 61 D N -0.592 119.824 120.400 0.027 0.000 2.144 61 D HA -0.166 4.473 4.640 -0.002 0.000 0.200 61 D C 2.427 178.747 176.300 0.033 0.000 0.978 61 D CA 1.522 55.529 54.000 0.011 0.000 0.833 61 D CB -0.463 40.416 40.800 0.130 0.000 0.961 61 D HN 0.320 nan 8.370 nan 0.000 0.470 62 V N 1.205 121.138 119.914 0.033 0.000 2.295 62 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 62 V C 2.495 178.571 176.094 -0.030 0.000 1.049 62 V CA 1.167 63.495 62.300 0.047 0.000 1.024 62 V CB -0.513 31.321 31.823 0.018 0.000 0.648 62 V HN 0.149 nan 8.190 nan 0.000 0.447 63 L N -0.283 120.854 121.223 -0.143 0.000 2.013 63 L HA -0.245 4.093 4.340 -0.002 0.000 0.212 63 L C 2.308 178.994 176.870 -0.306 0.000 1.073 63 L CA 2.327 57.036 54.840 -0.218 0.000 0.753 63 L CB -0.999 40.897 42.059 -0.272 0.000 0.890 63 L HN 0.469 nan 8.230 nan 0.000 0.432 64 Y N -0.837 119.100 120.300 -0.605 0.000 2.114 64 Y HA -0.364 4.185 4.550 -0.002 0.000 0.282 64 Y C 2.220 177.777 175.900 -0.572 0.000 1.165 64 Y CA 2.387 60.092 58.100 -0.657 0.000 1.148 64 Y CB -0.537 37.446 38.460 -0.795 0.000 0.972 64 Y HN 0.330 nan 8.280 nan 0.000 0.504 65 Y N -1.809 118.459 120.300 -0.053 0.000 2.395 65 Y HA -0.147 4.402 4.550 -0.002 0.000 0.293 65 Y C 2.418 178.214 175.900 -0.173 0.000 1.123 65 Y CA 0.892 58.925 58.100 -0.113 0.000 1.227 65 Y CB -0.340 38.136 38.460 0.025 0.000 1.012 65 Y HN -0.046 nan 8.280 nan 0.000 0.552 66 V N -1.220 118.670 119.914 -0.040 0.000 2.287 66 V HA -0.358 3.761 4.120 -0.002 0.000 0.248 66 V C 2.207 178.217 176.094 -0.140 0.000 1.053 66 V CA 1.765 64.026 62.300 -0.064 0.000 1.027 66 V CB -0.780 31.005 31.823 -0.064 0.000 0.646 66 V HN 0.543 nan 8.190 nan 0.000 0.447 67 C N -0.038 119.114 119.300 -0.246 0.000 2.440 67 C HA 0.007 4.466 4.460 -0.002 0.000 0.278 67 C C 3.052 177.835 174.990 -0.346 0.000 1.295 67 C CA 0.536 59.385 59.018 -0.281 0.000 1.738 67 C CB -1.299 26.238 27.740 -0.338 0.000 1.987 67 C HN 0.634 nan 8.230 nan 0.000 0.492 68 A N 0.472 122.971 122.820 -0.535 0.000 1.898 68 A HA -0.082 4.237 4.320 -0.002 0.000 0.216 68 A C 2.098 179.458 177.584 -0.372 0.000 1.181 68 A CA 1.365 52.981 52.037 -0.701 0.000 0.620 68 A CB -0.594 17.617 19.000 -1.315 0.000 0.819 68 A HN 0.593 nan 8.150 nan 0.000 0.442 69 L N -0.751 120.382 121.223 -0.151 0.000 2.083 69 L HA -0.191 4.148 4.340 -0.002 0.000 0.209 69 L C 3.084 180.029 176.870 0.126 0.000 1.083 69 L CA 0.963 55.875 54.840 0.120 0.000 0.752 69 L CB -0.494 41.654 42.059 0.147 0.000 0.899 69 L HN 0.446 nan 8.230 nan 0.000 0.433 70 A N 0.170 122.991 122.820 0.002 0.000 1.902 70 A HA -0.265 4.054 4.320 -0.002 0.000 0.217 70 A C 2.184 179.776 177.584 0.014 0.000 1.181 70 A CA 2.027 54.068 52.037 0.007 0.000 0.623 70 A CB -0.805 18.169 19.000 -0.042 0.000 0.818 70 A HN 0.527 nan 8.150 nan 0.000 0.443 71 N N -0.063 118.615 118.700 -0.036 0.000 2.043 71 N HA -0.186 4.553 4.740 -0.002 0.000 0.193 71 N C 1.676 177.185 175.510 -0.001 0.000 1.037 71 N CA 2.026 55.057 53.050 -0.030 0.000 0.851 71 N CB -0.278 38.169 38.487 -0.067 0.000 1.027 71 N HN 0.343 nan 8.380 nan 0.000 0.422 72 I N 1.314 121.894 120.570 0.017 0.000 2.439 72 I HA -0.142 4.027 4.170 -0.002 0.000 0.251 72 I C 1.640 177.651 176.117 -0.176 0.000 1.139 72 I CA 1.267 62.536 61.300 -0.051 0.000 1.438 72 I CB -0.576 37.409 38.000 -0.025 0.000 1.085 72 I HN 0.241 nan 8.210 nan 0.000 0.427 73 H N 0.258 119.316 119.070 -0.021 0.000 2.533 73 H HA 0.272 4.827 4.556 -0.002 0.000 0.271 73 H C 1.441 176.751 175.328 -0.029 0.000 1.000 73 H CA 0.702 56.730 56.048 -0.033 0.000 1.149 73 H CB -0.124 29.616 29.762 -0.037 0.000 1.375 73 H HN 0.415 nan 8.280 nan 0.000 0.582 74 G N 1.313 110.139 108.800 0.043 0.000 2.176 74 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.252 74 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.252 74 G C 0.140 175.056 174.900 0.026 0.000 1.024 74 G CA 0.404 45.517 45.100 0.021 0.000 0.755 74 G HN 0.219 nan 8.290 nan 0.000 0.507 75 V N 0.906 120.841 119.914 0.034 0.000 2.432 75 V HA 0.422 4.540 4.120 -0.002 0.000 0.275 75 V C 0.466 176.562 176.094 0.003 0.000 1.043 75 V CA -1.006 61.305 62.300 0.018 0.000 0.925 75 V CB 1.724 33.557 31.823 0.016 0.000 0.985 75 V HN 0.406 nan 8.190 nan 0.000 0.466 76 N N 4.560 123.261 118.700 0.002 0.000 2.462 76 N HA 0.288 5.027 4.740 -0.002 0.000 0.242 76 N C 0.699 176.212 175.510 0.004 0.000 1.010 76 N CA -0.181 52.869 53.050 0.000 0.000 0.939 76 N CB 1.289 39.778 38.487 0.004 0.000 1.127 76 N HN 0.640 nan 8.380 nan 0.000 0.509 77 L N 2.497 123.718 121.223 -0.004 0.000 2.141 77 L HA -0.074 4.265 4.340 -0.002 0.000 0.209 77 L C 1.952 178.843 176.870 0.035 0.000 1.094 77 L CA 0.958 55.800 54.840 0.003 0.000 0.763 77 L CB -0.023 42.021 42.059 -0.025 0.000 0.908 77 L HN 0.566 nan 8.230 nan 0.000 0.437 78 E N 0.154 120.372 120.200 0.030 0.000 2.072 78 E HA -0.259 4.090 4.350 -0.002 0.000 0.191 78 E C 2.037 178.686 176.600 0.081 0.000 0.985 78 E CA 1.027 57.466 56.400 0.065 0.000 0.801 78 E CB -0.006 29.717 29.700 0.038 0.000 0.750 78 E HN 0.167 nan 8.360 nan 0.000 0.452 79 K N 0.990 121.415 120.400 0.042 0.000 2.057 79 K HA -0.085 4.234 4.320 -0.002 0.000 0.206 79 K C 2.067 178.681 176.600 0.023 0.000 1.050 79 K CA 1.636 57.937 56.287 0.024 0.000 0.935 79 K CB -0.617 31.890 32.500 0.011 0.000 0.715 79 K HN -0.021 nan 8.250 nan 0.000 0.439 80 T N -0.107 114.467 114.554 0.033 0.000 2.684 80 T HA -0.185 4.163 4.350 -0.002 0.000 0.267 80 T C 1.523 176.253 174.700 0.051 0.000 1.036 80 T CA 1.858 63.976 62.100 0.030 0.000 1.148 80 T CB -0.668 68.215 68.868 0.025 0.000 0.863 80 T HN 0.491 nan 8.240 nan 0.000 0.436 81 H N 1.563 120.624 119.070 -0.014 0.000 2.319 81 H HA -0.104 4.451 4.556 -0.001 0.000 0.297 81 H C 2.159 177.481 175.328 -0.010 0.000 1.097 81 H CA 2.151 58.191 56.048 -0.012 0.000 1.285 81 H CB -0.308 29.447 29.762 -0.012 0.000 1.368 81 H HN 0.488 nan 8.280 nan 0.000 0.495 82 E N -0.070 120.047 120.200 -0.139 0.000 2.070 82 E HA -0.194 4.155 4.350 -0.002 0.000 0.197 82 E C 2.521 179.036 176.600 -0.142 0.000 1.004 82 E CA 1.462 57.757 56.400 -0.175 0.000 0.805 82 E CB -0.181 29.484 29.700 -0.060 0.000 0.744 82 E HN 0.471 nan 8.360 nan 0.000 0.451 83 L N 0.851 122.026 121.223 -0.080 0.000 2.046 83 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 83 L C 2.454 179.285 176.870 -0.066 0.000 1.077 83 L CA 0.963 55.769 54.840 -0.058 0.000 0.747 83 L CB -0.354 41.687 42.059 -0.031 0.000 0.896 83 L HN 0.034 nan 8.230 nan 0.000 0.432 84 K N 0.291 120.649 120.400 -0.070 0.000 2.097 84 K HA -0.181 4.138 4.320 -0.002 0.000 0.206 84 K C 1.897 178.444 176.600 -0.087 0.000 1.049 84 K CA 1.340 57.593 56.287 -0.056 0.000 0.933 84 K CB -0.235 32.255 32.500 -0.017 0.000 0.717 84 K HN 0.470 nan 8.250 nan 0.000 0.442 85 E N 0.454 120.551 120.200 -0.171 0.000 2.106 85 E HA -0.111 4.238 4.350 -0.002 0.000 0.192 85 E C 2.074 178.616 176.600 -0.098 0.000 0.984 85 E CA 0.720 57.021 56.400 -0.165 0.000 0.806 85 E CB 0.006 29.542 29.700 -0.273 0.000 0.750 85 E HN -0.032 nan 8.360 nan 0.000 0.458 86 V N 1.511 121.372 119.914 -0.088 0.000 2.295 86 V HA -0.260 3.859 4.120 -0.002 0.000 0.246 86 V C 2.280 178.349 176.094 -0.042 0.000 1.049 86 V CA 1.504 63.770 62.300 -0.057 0.000 1.024 86 V CB -0.346 31.448 31.823 -0.049 0.000 0.648 86 V HN 0.273 nan 8.190 nan 0.000 0.447 87 L N -0.024 121.175 121.223 -0.040 0.000 2.056 87 L HA -0.169 4.170 4.340 -0.002 0.000 0.207 87 L C 2.399 179.254 176.870 -0.025 0.000 1.078 87 L CA 2.007 56.830 54.840 -0.028 0.000 0.749 87 L CB -0.751 41.294 42.059 -0.024 0.000 0.901 87 L HN 0.469 nan 8.230 nan 0.000 0.433 88 N N 0.410 119.093 118.700 -0.029 0.000 2.137 88 N HA -0.241 4.498 4.740 -0.002 0.000 0.190 88 N C 1.754 177.252 175.510 -0.019 0.000 1.017 88 N CA 1.536 54.574 53.050 -0.021 0.000 0.859 88 N CB 0.085 38.558 38.487 -0.023 0.000 1.002 88 N HN 0.201 nan 8.380 nan 0.000 0.428 89 K N -0.549 119.836 120.400 -0.025 0.000 2.167 89 K HA 0.025 4.344 4.320 -0.002 0.000 0.203 89 K C 1.896 178.486 176.600 -0.016 0.000 1.052 89 K CA 0.697 56.971 56.287 -0.020 0.000 0.956 89 K CB 0.074 32.560 32.500 -0.024 0.000 0.735 89 K HN 0.014 nan 8.250 nan 0.000 0.451 90 V N 2.085 121.988 119.914 -0.017 0.000 2.233 90 V HA -0.235 3.884 4.120 -0.002 0.000 0.247 90 V C 1.560 177.647 176.094 -0.011 0.000 1.050 90 V CA 1.538 63.830 62.300 -0.014 0.000 1.010 90 V CB -0.341 31.473 31.823 -0.015 0.000 0.637 90 V HN 0.331 nan 8.190 nan 0.000 0.444 91 K N 0.000 120.393 120.400 -0.011 0.000 2.780 91 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 91 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 91 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 91 K HN 0.000 nan 8.250 nan 0.000 0.543