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 1t3u_1_C DATA FIRST_RESID 6 DATA SEQUENCE TLTVQILDKE YCINCPDDER ANLESAARYL DGKXREIRSS GKVIGADRVA DATA SEQUENCE VXAALNITHD LLHRKERLDQ ESSSTRERVR ELLDRVDRAL AN 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.711 174.700 0.019 0.000 1.109 6 T CA 0.000 62.109 62.100 0.016 0.000 1.349 6 T CB 0.000 68.876 68.868 0.014 0.000 0.612 7 L N 3.507 124.743 121.223 0.022 0.000 2.360 7 L HA 0.934 5.274 4.340 -0.000 0.000 0.271 7 L C -0.302 176.591 176.870 0.038 0.000 1.057 7 L CA 0.316 55.172 54.840 0.026 0.000 0.803 7 L CB 1.910 43.983 42.059 0.023 0.000 1.207 7 L HN 0.519 nan 8.230 nan 0.000 0.445 8 T N 4.309 118.887 114.554 0.040 0.000 2.881 8 T HA 0.652 5.002 4.350 -0.000 0.000 0.291 8 T C -0.901 173.836 174.700 0.062 0.000 0.990 8 T CA -0.361 61.772 62.100 0.055 0.000 0.976 8 T CB 1.294 70.186 68.868 0.040 0.000 0.970 8 T HN 0.642 nan 8.240 nan 0.000 0.438 9 V N 1.663 121.633 119.914 0.094 0.000 3.001 9 V HA 0.837 4.957 4.120 -0.000 0.000 0.314 9 V C -1.018 175.162 176.094 0.143 0.000 1.099 9 V CA -1.258 61.099 62.300 0.095 0.000 0.989 9 V CB 2.128 33.994 31.823 0.073 0.000 1.040 9 V HN 0.682 nan 8.190 nan 0.000 0.434 10 Q N 1.567 121.436 119.800 0.114 0.000 2.348 10 Q HA 0.705 5.045 4.340 -0.000 0.000 0.265 10 Q C -1.274 174.808 176.000 0.137 0.000 0.998 10 Q CA -0.240 55.638 55.803 0.126 0.000 0.831 10 Q CB 1.397 30.177 28.738 0.070 0.000 1.251 10 Q HN 0.829 nan 8.270 nan 0.000 0.456 11 I N 5.373 126.075 120.570 0.221 0.000 2.437 11 I HA 0.248 4.418 4.170 -0.000 0.000 0.279 11 I C -0.864 175.358 176.117 0.174 0.000 1.028 11 I CA -1.147 60.254 61.300 0.168 0.000 1.142 11 I CB 1.419 39.476 38.000 0.096 0.000 1.266 11 I HN 0.690 nan 8.210 nan 0.000 0.461 12 L N 8.426 129.707 121.223 0.095 0.000 3.709 12 L HA -0.277 4.062 4.340 -0.000 0.000 0.626 12 L C 0.228 177.138 176.870 0.067 0.000 1.119 12 L CA 0.907 55.788 54.840 0.069 0.000 0.996 12 L CB -1.071 41.026 42.059 0.063 0.000 1.327 12 L HN 0.883 nan 8.230 nan 0.000 0.808 13 D N -0.404 120.025 120.400 0.047 0.000 3.039 13 D HA -0.217 4.423 4.640 -0.000 0.000 0.222 13 D C 0.215 176.520 176.300 0.009 0.000 1.179 13 D CA 1.502 55.517 54.000 0.025 0.000 0.880 13 D CB -0.372 40.438 40.800 0.016 0.000 1.115 13 D HN 0.559 nan 8.370 nan 0.000 0.416 14 K N 0.470 120.886 120.400 0.027 0.000 2.422 14 K HA 0.465 4.785 4.320 -0.000 0.000 0.251 14 K C -0.284 176.253 176.600 -0.106 0.000 0.933 14 K CA -0.485 55.756 56.287 -0.077 0.000 0.798 14 K CB 2.658 35.104 32.500 -0.089 0.000 1.238 14 K HN 0.050 nan 8.250 nan 0.000 0.428 15 E N 1.907 121.960 120.200 -0.244 0.000 2.179 15 E HA 0.345 4.695 4.350 -0.000 0.000 0.275 15 E C -1.291 175.114 176.600 -0.326 0.000 0.945 15 E CA -0.560 55.751 56.400 -0.149 0.000 0.792 15 E CB 0.837 30.487 29.700 -0.083 0.000 1.125 15 E HN 0.338 nan 8.360 nan 0.000 0.397 16 Y N 2.352 122.657 120.300 0.008 0.000 2.350 16 Y HA 0.325 4.875 4.550 -0.000 0.000 0.338 16 Y C -0.408 175.497 175.900 0.007 0.000 0.961 16 Y CA -0.984 57.120 58.100 0.008 0.000 1.100 16 Y CB 1.607 40.074 38.460 0.010 0.000 1.179 16 Y HN 0.489 nan 8.280 nan 0.000 0.454 17 C N 7.743 127.122 119.300 0.131 0.000 2.271 17 C HA 0.861 5.321 4.460 -0.000 0.000 0.323 17 C C -0.264 174.774 174.990 0.081 0.000 1.245 17 C CA -0.672 58.393 59.018 0.080 0.000 1.548 17 C CB -2.056 25.707 27.740 0.039 0.000 2.214 17 C HN 0.777 nan 8.230 nan 0.000 0.477 18 I N 3.928 124.539 120.570 0.068 0.000 2.892 18 I HA 0.631 4.801 4.170 -0.000 0.000 0.306 18 I C -0.838 175.298 176.117 0.032 0.000 1.078 18 I CA -0.728 60.602 61.300 0.050 0.000 1.032 18 I CB 1.871 39.898 38.000 0.045 0.000 1.229 18 I HN 0.462 nan 8.210 nan 0.000 0.435 19 N N 3.473 122.187 118.700 0.024 0.000 2.419 19 N HA 0.561 5.301 4.740 -0.000 0.000 0.277 19 N C -0.988 174.528 175.510 0.011 0.000 1.006 19 N CA -0.197 52.862 53.050 0.016 0.000 0.923 19 N CB 1.766 40.262 38.487 0.014 0.000 1.140 19 N HN 0.923 nan 8.380 nan 0.000 0.488 20 C N 0.971 120.276 119.300 0.009 0.000 3.170 20 C HA 0.594 5.054 4.460 -0.000 0.000 0.319 20 C C -2.904 172.088 174.990 0.004 0.000 1.260 20 C CA -1.832 57.189 59.018 0.005 0.000 1.374 20 C CB 0.867 28.610 27.740 0.004 0.000 1.739 20 C HN 0.443 nan 8.230 nan 0.000 0.479 21 P HA 0.191 nan 4.420 nan 0.000 0.268 21 P C 0.606 177.907 177.300 0.002 0.000 1.204 21 P CA 0.374 63.474 63.100 0.001 0.000 0.768 21 P CB 0.663 32.362 31.700 -0.001 0.000 0.842 22 D N 1.493 121.894 120.400 0.002 0.000 2.203 22 D HA -0.211 4.429 4.640 -0.000 0.000 0.199 22 D C 0.776 177.077 176.300 0.002 0.000 0.997 22 D CA 1.490 55.492 54.000 0.003 0.000 0.863 22 D CB -0.177 40.624 40.800 0.003 0.000 0.928 22 D HN 0.508 nan 8.370 nan 0.000 0.458 23 D N -0.142 120.258 120.400 0.000 0.000 2.346 23 D HA -0.010 4.630 4.640 -0.000 0.000 0.248 23 D C 1.014 177.313 176.300 -0.002 0.000 1.173 23 D CA 0.331 54.331 54.000 -0.001 0.000 0.878 23 D CB 0.104 40.903 40.800 -0.002 0.000 0.919 23 D HN 0.218 nan 8.370 nan 0.000 0.513 24 E N -1.381 118.818 120.200 -0.002 0.000 2.568 24 E HA 0.088 4.438 4.350 -0.000 0.000 0.220 24 E C 1.652 178.251 176.600 -0.002 0.000 0.869 24 E CA -0.317 56.081 56.400 -0.004 0.000 1.268 24 E CB 0.546 30.243 29.700 -0.005 0.000 1.252 24 E HN 0.038 nan 8.360 nan 0.000 0.606 25 R N 1.105 121.606 120.500 0.002 0.000 2.143 25 R HA -0.230 4.110 4.340 -0.000 0.000 0.239 25 R C 2.240 178.543 176.300 0.005 0.000 1.126 25 R CA 1.760 57.863 56.100 0.005 0.000 0.927 25 R CB -0.975 29.329 30.300 0.007 0.000 0.860 25 R HN 0.143 nan 8.270 nan 0.000 0.433 26 A N 1.922 124.745 122.820 0.004 0.000 1.892 26 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 26 A C 2.044 179.629 177.584 0.003 0.000 1.188 26 A CA 1.918 53.958 52.037 0.005 0.000 0.631 26 A CB -0.596 18.407 19.000 0.004 0.000 0.822 26 A HN 0.346 nan 8.150 nan 0.000 0.447 27 N N -0.159 118.540 118.700 -0.002 0.000 2.120 27 N HA -0.070 4.669 4.740 -0.000 0.000 0.188 27 N C 1.697 177.200 175.510 -0.011 0.000 1.024 27 N CA 1.291 54.336 53.050 -0.008 0.000 0.852 27 N CB -0.414 38.065 38.487 -0.014 0.000 1.003 27 N HN 0.524 nan 8.380 nan 0.000 0.424 28 L N 1.286 122.503 121.223 -0.009 0.000 2.093 28 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 28 L C 2.053 178.922 176.870 -0.003 0.000 1.085 28 L CA 0.978 55.811 54.840 -0.012 0.000 0.755 28 L CB -0.252 41.801 42.059 -0.009 0.000 0.904 28 L HN 0.188 nan 8.230 nan 0.000 0.435 29 E N -0.790 119.414 120.200 0.007 0.000 2.106 29 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 29 E C 2.293 178.906 176.600 0.022 0.000 0.984 29 E CA 1.317 57.726 56.400 0.016 0.000 0.806 29 E CB -0.072 29.639 29.700 0.018 0.000 0.750 29 E HN 0.272 nan 8.360 nan 0.000 0.458 30 S N 0.284 115.995 115.700 0.019 0.000 2.399 30 S HA -0.134 4.335 4.470 -0.000 0.000 0.231 30 S C 2.010 176.637 174.600 0.045 0.000 1.022 30 S CA 1.050 59.268 58.200 0.030 0.000 0.983 30 S CB -0.054 63.157 63.200 0.017 0.000 0.803 30 S HN 0.339 nan 8.310 nan 0.000 0.480 31 A N 1.172 124.001 122.820 0.015 0.000 1.897 31 A HA 0.312 4.632 4.320 -0.000 0.000 0.215 31 A C 2.451 180.067 177.584 0.053 0.000 1.181 31 A CA 1.577 53.616 52.037 0.003 0.000 0.620 31 A CB -1.329 17.645 19.000 -0.044 0.000 0.821 31 A HN 0.701 nan 8.150 nan 0.000 0.443 32 A N -0.181 122.655 122.820 0.026 0.000 1.933 32 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 32 A C 2.248 179.865 177.584 0.055 0.000 1.175 32 A CA 1.600 53.650 52.037 0.022 0.000 0.628 32 A CB -0.468 18.540 19.000 0.013 0.000 0.814 32 A HN 0.533 nan 8.150 nan 0.000 0.444 33 R N -2.285 118.255 120.500 0.067 0.000 2.092 33 R HA -0.138 4.202 4.340 -0.000 0.000 0.231 33 R C 2.162 178.513 176.300 0.084 0.000 1.119 33 R CA 1.677 57.815 56.100 0.064 0.000 0.970 33 R CB -0.469 29.865 30.300 0.057 0.000 0.864 33 R HN 0.762 nan 8.270 nan 0.000 0.440 34 Y N 1.266 121.561 120.300 -0.009 0.000 2.163 34 Y HA -0.189 4.361 4.550 -0.000 0.000 0.288 34 Y C 1.926 177.820 175.900 -0.011 0.000 1.136 34 Y CA 1.439 59.535 58.100 -0.008 0.000 1.147 34 Y CB -0.153 38.302 38.460 -0.008 0.000 0.987 34 Y HN -0.057 nan 8.280 nan 0.000 0.509 35 L N 0.208 121.588 121.223 0.261 0.000 2.017 35 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 35 L C 2.233 179.106 176.870 0.004 0.000 1.073 35 L CA 1.931 56.851 54.840 0.133 0.000 0.745 35 L CB -0.711 41.403 42.059 0.091 0.000 0.894 35 L HN 0.282 nan 8.230 nan 0.000 0.432 36 D N -0.228 120.180 120.400 0.013 0.000 2.116 36 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 36 D C 2.116 178.396 176.300 -0.033 0.000 0.998 36 D CA 1.565 55.566 54.000 0.002 0.000 0.836 36 D CB -0.090 40.721 40.800 0.019 0.000 0.951 36 D HN 0.257 nan 8.370 nan 0.000 0.449 37 G N -0.618 108.142 108.800 -0.067 0.000 2.421 37 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.217 37 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.217 37 G C 1.017 175.835 174.900 -0.138 0.000 1.143 37 G CA 0.178 45.222 45.100 -0.094 0.000 0.784 37 G HN 0.159 nan 8.290 nan 0.000 0.541 41 E N 1.612 121.784 120.200 -0.045 0.000 2.072 41 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 41 E C 1.631 178.210 176.600 -0.034 0.000 0.985 41 E CA 1.214 57.588 56.400 -0.044 0.000 0.801 41 E CB 0.134 29.797 29.700 -0.063 0.000 0.750 41 E HN 0.249 nan 8.360 nan 0.000 0.452 42 I N 0.404 120.953 120.570 -0.035 0.000 2.252 42 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 42 I C 2.826 178.933 176.117 -0.017 0.000 1.102 42 I CA 0.676 61.961 61.300 -0.025 0.000 1.385 42 I CB -0.269 37.717 38.000 -0.023 0.000 1.064 42 I HN 0.056 nan 8.210 nan 0.000 0.414 43 R N 0.868 121.359 120.500 -0.014 0.000 2.081 43 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 43 R C 2.272 178.567 176.300 -0.009 0.000 1.131 43 R CA 1.890 57.985 56.100 -0.008 0.000 0.960 43 R CB -0.263 30.035 30.300 -0.005 0.000 0.856 43 R HN 0.438 nan 8.270 nan 0.000 0.436 44 S N -0.403 115.289 115.700 -0.012 0.000 2.650 44 S HA -0.019 4.451 4.470 -0.000 0.000 0.219 44 S C 1.456 176.049 174.600 -0.012 0.000 0.960 44 S CA 0.653 58.846 58.200 -0.011 0.000 0.925 44 S CB 0.187 63.379 63.200 -0.013 0.000 0.775 44 S HN 0.316 nan 8.310 nan 0.000 0.525 45 S N -0.136 115.556 115.700 -0.013 0.000 2.502 45 S HA 0.429 4.899 4.470 -0.000 0.000 0.215 45 S C 1.770 176.364 174.600 -0.010 0.000 1.009 45 S CA 0.538 58.730 58.200 -0.012 0.000 0.908 45 S CB -0.642 62.549 63.200 -0.015 0.000 0.801 45 S HN 1.377 nan 8.310 nan 0.000 0.505 46 G N 2.017 110.812 108.800 -0.008 0.000 2.196 46 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.268 46 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.268 46 G C 0.996 175.892 174.900 -0.007 0.000 0.975 46 G CA 0.771 45.867 45.100 -0.007 0.000 0.648 46 G HN 0.472 nan 8.290 nan 0.000 0.538 47 K N -0.582 119.813 120.400 -0.008 0.000 2.243 47 K HA 0.241 4.561 4.320 -0.000 0.000 0.201 47 K C 1.047 177.642 176.600 -0.008 0.000 1.051 47 K CA 0.785 57.067 56.287 -0.009 0.000 0.970 47 K CB 0.318 32.811 32.500 -0.011 0.000 0.755 47 K HN 0.405 nan 8.250 nan 0.000 0.465 48 V N 2.800 122.709 119.914 -0.007 0.000 2.409 48 V HA 0.345 4.465 4.120 -0.000 0.000 0.291 48 V C -0.026 176.066 176.094 -0.003 0.000 1.020 48 V CA -0.693 61.603 62.300 -0.006 0.000 0.848 48 V CB 1.690 33.509 31.823 -0.006 0.000 0.990 48 V HN 0.009 nan 8.190 nan 0.000 0.430 49 I N 4.476 125.045 120.570 -0.002 0.000 2.331 49 I HA 0.750 4.920 4.170 -0.000 0.000 0.292 49 I C 0.701 176.819 176.117 0.002 0.000 0.998 49 I CA 0.060 61.360 61.300 -0.000 0.000 1.267 49 I CB 1.431 39.430 38.000 -0.001 0.000 1.386 49 I HN 0.876 nan 8.210 nan 0.000 0.476 50 G N 3.866 112.668 108.800 0.004 0.000 3.055 50 G HA2 0.073 4.032 3.960 -0.000 0.000 0.685 50 G HA3 0.073 4.032 3.960 -0.000 0.000 0.685 50 G C 0.235 175.141 174.900 0.010 0.000 1.212 50 G CA -0.319 44.785 45.100 0.006 0.000 0.822 50 G HN 0.843 nan 8.290 nan 0.000 0.610 51 A N 1.247 124.075 122.820 0.013 0.000 1.972 51 A HA 0.031 4.351 4.320 -0.000 0.000 0.219 51 A C 2.197 179.796 177.584 0.024 0.000 1.169 51 A CA 2.458 54.506 52.037 0.019 0.000 0.635 51 A CB -0.337 18.676 19.000 0.022 0.000 0.810 51 A HN 1.189 nan 8.150 nan 0.000 0.446 52 D N -0.365 120.048 120.400 0.021 0.000 2.123 52 D HA -0.164 4.476 4.640 -0.000 0.000 0.200 52 D C 1.916 178.226 176.300 0.017 0.000 0.976 52 D CA 1.058 55.072 54.000 0.023 0.000 0.831 52 D CB -0.601 40.211 40.800 0.020 0.000 0.974 52 D HN 0.469 nan 8.370 nan 0.000 0.469 53 R N 0.430 120.938 120.500 0.012 0.000 2.115 53 R HA 0.010 4.350 4.340 -0.000 0.000 0.230 53 R C 2.545 178.849 176.300 0.007 0.000 1.111 53 R CA 0.582 56.687 56.100 0.007 0.000 0.976 53 R CB -0.170 30.133 30.300 0.004 0.000 0.870 53 R HN 0.096 nan 8.270 nan 0.000 0.445 54 V N 0.775 120.695 119.914 0.009 0.000 2.427 54 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 54 V C 2.341 178.442 176.094 0.011 0.000 1.051 54 V CA 1.915 64.219 62.300 0.007 0.000 1.048 54 V CB -0.420 31.407 31.823 0.008 0.000 0.666 54 V HN 0.387 nan 8.190 nan 0.000 0.456 55 A N -0.562 122.269 122.820 0.019 0.000 1.930 55 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 55 A C 1.500 179.094 177.584 0.017 0.000 1.175 55 A CA 0.986 53.036 52.037 0.022 0.000 0.627 55 A CB -0.371 18.651 19.000 0.036 0.000 0.815 55 A HN 0.310 nan 8.150 nan 0.000 0.443 59 A N 0.042 122.894 122.820 0.053 0.000 1.940 59 A HA 0.040 4.360 4.320 -0.000 0.000 0.219 59 A C 2.012 179.622 177.584 0.042 0.000 1.176 59 A CA 2.032 54.093 52.037 0.040 0.000 0.631 59 A CB -0.564 18.443 19.000 0.012 0.000 0.814 59 A HN 1.260 nan 8.150 nan 0.000 0.446 60 L N 0.074 121.320 121.223 0.038 0.000 2.156 60 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 60 L C 1.899 178.806 176.870 0.062 0.000 1.095 60 L CA 2.008 56.867 54.840 0.032 0.000 0.770 60 L CB -0.680 41.382 42.059 0.005 0.000 0.914 60 L HN 0.403 nan 8.230 nan 0.000 0.439 61 N N -0.193 118.562 118.700 0.091 0.000 2.188 61 N HA -0.161 4.578 4.740 -0.000 0.000 0.184 61 N C 1.801 177.435 175.510 0.206 0.000 1.018 61 N CA 1.184 54.327 53.050 0.154 0.000 0.858 61 N CB -0.018 38.572 38.487 0.172 0.000 0.989 61 N HN 0.363 nan 8.380 nan 0.000 0.426 62 I N 0.986 121.649 120.570 0.155 0.000 2.500 62 I HA -0.126 4.044 4.170 -0.000 0.000 0.252 62 I C 1.394 177.458 176.117 -0.088 0.000 1.142 62 I CA 0.997 62.241 61.300 -0.094 0.000 1.451 62 I CB -0.871 37.056 38.000 -0.121 0.000 1.093 62 I HN 0.054 nan 8.210 nan 0.000 0.430 63 T N -0.747 113.800 114.554 -0.011 0.000 2.867 63 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 63 T C 1.763 176.458 174.700 -0.008 0.000 1.057 63 T CA 1.392 63.482 62.100 -0.018 0.000 1.136 63 T CB -0.331 68.540 68.868 0.005 0.000 0.874 63 T HN 0.414 nan 8.240 nan 0.000 0.466 64 H N 1.617 120.642 119.070 -0.075 0.000 2.357 64 H HA -0.049 4.507 4.556 -0.000 0.000 0.301 64 H C 1.809 177.047 175.328 -0.150 0.000 1.082 64 H CA 1.566 57.545 56.048 -0.115 0.000 1.342 64 H CB -0.154 29.550 29.762 -0.098 0.000 1.389 64 H HN 0.194 nan 8.280 nan 0.000 0.511 65 D N 0.024 120.340 120.400 -0.140 0.000 2.149 65 D HA -0.102 4.538 4.640 -0.000 0.000 0.201 65 D C 2.416 178.635 176.300 -0.134 0.000 0.972 65 D CA 0.741 54.645 54.000 -0.160 0.000 0.835 65 D CB -0.207 40.534 40.800 -0.099 0.000 0.966 65 D HN 0.389 nan 8.370 nan 0.000 0.476 66 L N 0.422 121.566 121.223 -0.133 0.000 2.083 66 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 66 L C 2.488 179.317 176.870 -0.068 0.000 1.083 66 L CA 0.645 55.425 54.840 -0.099 0.000 0.752 66 L CB -0.292 41.708 42.059 -0.099 0.000 0.899 66 L HN 0.039 nan 8.230 nan 0.000 0.433 67 L N -1.441 119.731 121.223 -0.086 0.000 2.156 67 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 67 L C 2.441 179.315 176.870 0.007 0.000 1.095 67 L CA 1.069 55.878 54.840 -0.052 0.000 0.770 67 L CB -0.602 41.416 42.059 -0.068 0.000 0.914 67 L HN 0.361 nan 8.230 nan 0.000 0.439 68 H N -0.365 118.608 119.070 -0.162 0.000 2.395 68 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 68 H C 2.372 177.644 175.328 -0.094 0.000 1.070 68 H CA 0.706 56.669 56.048 -0.142 0.000 1.356 68 H CB 0.374 30.026 29.762 -0.183 0.000 1.401 68 H HN 0.193 nan 8.280 nan 0.000 0.524 69 R N 0.623 121.144 120.500 0.036 0.000 2.115 69 R HA -0.091 4.249 4.340 -0.000 0.000 0.230 69 R C 2.307 178.597 176.300 -0.016 0.000 1.111 69 R CA 0.914 57.009 56.100 -0.008 0.000 0.976 69 R CB 0.067 30.351 30.300 -0.026 0.000 0.870 69 R HN 0.198 nan 8.270 nan 0.000 0.445 70 K N 1.118 121.511 120.400 -0.012 0.000 2.103 70 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 70 K C 1.566 178.159 176.600 -0.012 0.000 1.052 70 K CA 1.348 57.627 56.287 -0.014 0.000 0.945 70 K CB 0.156 32.648 32.500 -0.014 0.000 0.722 70 K HN 0.161 nan 8.250 nan 0.000 0.443 71 E N 0.014 120.211 120.200 -0.006 0.000 2.085 71 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 71 E C 2.150 178.729 176.600 -0.035 0.000 0.994 71 E CA 1.042 57.432 56.400 -0.017 0.000 0.801 71 E CB 0.051 29.740 29.700 -0.017 0.000 0.743 71 E HN 0.080 nan 8.360 nan 0.000 0.453 72 R N 0.691 121.164 120.500 -0.046 0.000 2.075 72 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 72 R C 2.192 178.473 176.300 -0.032 0.000 1.126 72 R CA 0.739 56.810 56.100 -0.048 0.000 0.963 72 R CB -0.710 29.556 30.300 -0.055 0.000 0.858 72 R HN 0.135 nan 8.270 nan 0.000 0.435 73 L N 0.778 121.985 121.223 -0.027 0.000 2.042 73 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 73 L C 1.088 177.947 176.870 -0.019 0.000 1.076 73 L CA 2.020 56.847 54.840 -0.021 0.000 0.749 73 L CB -0.518 41.530 42.059 -0.019 0.000 0.893 73 L HN 0.172 nan 8.230 nan 0.000 0.432 74 D N -1.157 119.232 120.400 -0.018 0.000 2.264 74 D HA -0.147 4.493 4.640 -0.000 0.000 0.208 74 D C 2.095 178.385 176.300 -0.016 0.000 0.966 74 D CA 0.805 54.796 54.000 -0.015 0.000 0.864 74 D CB 0.124 40.916 40.800 -0.013 0.000 0.933 74 D HN 0.567 nan 8.370 nan 0.000 0.499 75 Q N 0.423 120.210 119.800 -0.021 0.000 1.984 75 Q HA -0.057 4.283 4.340 -0.000 0.000 0.196 75 Q C 2.068 178.057 176.000 -0.019 0.000 0.975 75 Q CA 0.686 56.477 55.803 -0.021 0.000 0.827 75 Q CB 0.018 28.739 28.738 -0.029 0.000 0.894 75 Q HN 0.283 nan 8.270 nan 0.000 0.438 76 E N 0.483 120.671 120.200 -0.020 0.000 2.086 76 E HA -0.214 4.136 4.350 -0.000 0.000 0.200 76 E C 2.142 178.734 176.600 -0.014 0.000 1.012 76 E CA 1.496 57.886 56.400 -0.017 0.000 0.812 76 E CB -0.093 29.597 29.700 -0.017 0.000 0.743 76 E HN 0.125 nan 8.360 nan 0.000 0.453 77 S N 0.120 115.812 115.700 -0.013 0.000 2.399 77 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 77 S C 2.059 176.653 174.600 -0.010 0.000 1.022 77 S CA 0.883 59.076 58.200 -0.011 0.000 0.983 77 S CB -0.114 63.080 63.200 -0.011 0.000 0.803 77 S HN 0.152 nan 8.310 nan 0.000 0.480 78 S N 0.645 116.339 115.700 -0.011 0.000 2.406 78 S HA 0.003 4.473 4.470 -0.000 0.000 0.228 78 S C 2.107 176.702 174.600 -0.009 0.000 1.020 78 S CA 0.918 59.112 58.200 -0.010 0.000 0.965 78 S CB -0.228 62.966 63.200 -0.010 0.000 0.798 78 S HN 0.466 nan 8.310 nan 0.000 0.488 79 S N 0.651 116.345 115.700 -0.011 0.000 2.355 79 S HA -0.072 4.397 4.470 -0.000 0.000 0.222 79 S C 2.021 176.615 174.600 -0.009 0.000 1.031 79 S CA 1.623 59.817 58.200 -0.010 0.000 0.993 79 S CB -0.703 62.490 63.200 -0.011 0.000 0.859 79 S HN 0.609 nan 8.310 nan 0.000 0.453 80 T N 1.782 116.331 114.554 -0.009 0.000 2.652 80 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 80 T C 1.890 176.586 174.700 -0.007 0.000 1.039 80 T CA 1.351 63.446 62.100 -0.008 0.000 1.153 80 T CB -0.243 68.620 68.868 -0.008 0.000 0.863 80 T HN 0.297 nan 8.240 nan 0.000 0.428 81 R N 0.774 121.270 120.500 -0.007 0.000 2.103 81 R HA -0.129 4.210 4.340 -0.000 0.000 0.242 81 R C 2.360 178.657 176.300 -0.005 0.000 1.142 81 R CA 1.701 57.797 56.100 -0.006 0.000 0.960 81 R CB -0.093 30.203 30.300 -0.006 0.000 0.858 81 R HN 0.511 nan 8.270 nan 0.000 0.439 82 E N -0.816 119.381 120.200 -0.006 0.000 2.152 82 E HA -0.181 4.168 4.350 -0.000 0.000 0.192 82 E C 2.026 178.623 176.600 -0.005 0.000 0.983 82 E CA 0.698 57.095 56.400 -0.005 0.000 0.818 82 E CB 0.077 29.774 29.700 -0.006 0.000 0.758 82 E HN 0.228 nan 8.360 nan 0.000 0.467 83 R N 0.487 120.984 120.500 -0.005 0.000 2.073 83 R HA -0.073 4.266 4.340 -0.000 0.000 0.229 83 R C 2.104 178.401 176.300 -0.004 0.000 1.120 83 R CA 0.786 56.883 56.100 -0.005 0.000 0.967 83 R CB -0.048 30.249 30.300 -0.005 0.000 0.862 83 R HN -0.032 nan 8.270 nan 0.000 0.436 84 V N 1.007 120.918 119.914 -0.005 0.000 2.427 84 V HA -0.178 3.941 4.120 -0.000 0.000 0.248 84 V C 2.494 178.585 176.094 -0.004 0.000 1.051 84 V CA 2.060 64.358 62.300 -0.004 0.000 1.048 84 V CB -0.575 31.245 31.823 -0.004 0.000 0.666 84 V HN 0.386 nan 8.190 nan 0.000 0.456 85 R N 0.144 120.642 120.500 -0.004 0.000 2.092 85 R HA -0.167 4.172 4.340 -0.000 0.000 0.231 85 R C 2.196 178.494 176.300 -0.003 0.000 1.119 85 R CA 1.759 57.856 56.100 -0.003 0.000 0.970 85 R CB -0.113 30.185 30.300 -0.004 0.000 0.864 85 R HN 0.613 nan 8.270 nan 0.000 0.440 86 E N 0.119 120.317 120.200 -0.003 0.000 2.152 86 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 86 E C 1.991 178.589 176.600 -0.003 0.000 0.983 86 E CA 0.864 57.262 56.400 -0.003 0.000 0.818 86 E CB 0.073 29.771 29.700 -0.004 0.000 0.758 86 E HN 0.350 nan 8.360 nan 0.000 0.467 87 L N 0.511 121.732 121.223 -0.003 0.000 2.072 87 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 87 L C 2.296 179.164 176.870 -0.003 0.000 1.079 87 L CA 0.782 55.621 54.840 -0.003 0.000 0.752 87 L CB -0.166 41.891 42.059 -0.003 0.000 0.906 87 L HN 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1.044 91 V CA 2.032 64.331 62.300 -0.002 0.000 1.036 91 V CB -0.400 31.422 31.823 -0.002 0.000 0.664 91 V HN 0.283 nan 8.190 nan 0.000 0.453 92 D N 0.015 120.414 120.400 -0.002 0.000 2.123 92 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 92 D C 2.395 178.694 176.300 -0.001 0.000 0.992 92 D CA 1.351 55.350 54.000 -0.002 0.000 0.833 92 D CB -0.042 40.757 40.800 -0.002 0.000 0.954 92 D HN 0.197 nan 8.370 nan 0.000 0.455 93 R N 0.155 120.654 120.500 -0.002 0.000 2.066 93 R HA -0.001 4.339 4.340 -0.000 0.000 0.232 93 R C 2.349 178.648 176.300 -0.001 0.000 1.131 93 R CA 1.150 57.249 56.100 -0.001 0.000 0.955 93 R CB -0.889 29.410 30.300 -0.002 0.000 0.851 93 R HN 0.235 nan 8.270 nan 0.000 0.432 94 A N 0.983 123.803 122.820 -0.001 0.000 2.076 94 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 94 A C 2.141 179.724 177.584 -0.001 0.000 1.160 94 A CA 1.122 53.158 52.037 -0.001 0.000 0.653 94 A CB -0.352 18.647 19.000 -0.001 0.000 0.801 94 A HN 0.196 nan 8.150 nan 0.000 0.455 95 L N -1.759 119.463 121.223 -0.001 0.000 2.513 95 L HA 0.119 4.459 4.340 -0.000 0.000 0.222 95 L C 2.672 179.542 176.870 -0.001 0.000 1.096 95 L CA 0.560 55.399 54.840 -0.001 0.000 0.857 95 L CB -0.114 41.944 42.059 -0.001 0.000 1.026 95 L HN 0.351 nan 8.230 nan 0.000 0.469 96 A N 0.008 122.827 122.820 -0.001 0.000 2.119 96 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 96 A C 0.729 178.313 177.584 -0.001 0.000 1.153 96 A CA 0.877 52.913 52.037 -0.001 0.000 0.692 96 A CB -0.244 18.755 19.000 -0.001 0.000 0.799 96 A HN 0.455 nan 8.150 nan 0.000 0.458 97 N N 0.000 118.699 118.700 -0.001 0.000 1.763 97 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 97 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 97 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 97 N HN 0.000 nan 8.380 nan 0.000 0.667