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_D DATA FIRST_RESID 4 DATA SEQUENCE SNTLTVQILD KEYCINCPDD ERANLESAAR YLDGKXREIR SSGKVIGADR DATA SEQUENCE VAVXAALNIT HDLLHRKERL DQESSSTRER VRELLDRVDR A 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.605 174.600 0.008 0.000 1.055 4 S CA 0.000 58.204 58.200 0.006 0.000 1.107 4 S CB 0.000 63.203 63.200 0.005 0.000 0.593 5 N N 1.291 119.996 118.700 0.009 0.000 3.184 5 N HA 0.546 5.286 4.740 -0.000 0.000 0.353 5 N C -0.823 174.694 175.510 0.013 0.000 1.441 5 N CA -0.337 52.719 53.050 0.010 0.000 0.723 5 N CB 0.807 39.300 38.487 0.009 0.000 1.547 5 N HN 0.030 nan 8.380 nan 0.000 0.624 6 T N 1.319 115.881 114.554 0.014 0.000 2.771 6 T HA 0.477 4.827 4.350 -0.000 0.000 0.281 6 T C -0.476 174.236 174.700 0.021 0.000 0.982 6 T CA -0.367 61.744 62.100 0.018 0.000 0.978 6 T CB 0.907 69.785 68.868 0.017 0.000 0.930 6 T HN 0.232 nan 8.240 nan 0.000 0.447 7 L N 3.303 124.542 121.223 0.027 0.000 2.334 7 L HA 0.739 5.079 4.340 -0.000 0.000 0.276 7 L C -0.456 176.438 176.870 0.041 0.000 1.014 7 L CA 0.004 54.862 54.840 0.030 0.000 0.815 7 L CB 2.010 44.086 42.059 0.028 0.000 1.268 7 L HN 0.563 nan 8.230 nan 0.000 0.428 8 T N 4.780 119.359 114.554 0.042 0.000 2.815 8 T HA 0.633 4.983 4.350 -0.000 0.000 0.289 8 T C -0.723 174.015 174.700 0.062 0.000 1.000 8 T CA -0.397 61.736 62.100 0.054 0.000 0.958 8 T CB 1.084 69.975 68.868 0.038 0.000 0.944 8 T HN 0.619 nan 8.240 nan 0.000 0.442 9 V N 1.632 121.601 119.914 0.093 0.000 2.864 9 V HA 0.792 4.911 4.120 -0.000 0.000 0.314 9 V C -0.922 175.251 176.094 0.133 0.000 1.073 9 V CA -1.195 61.158 62.300 0.088 0.000 0.956 9 V CB 2.094 33.955 31.823 0.063 0.000 1.023 9 V HN 0.553 nan 8.190 nan 0.000 0.435 10 Q N 2.150 122.010 119.800 0.100 0.000 2.340 10 Q HA 0.703 5.043 4.340 -0.000 0.000 0.259 10 Q C -1.036 175.028 176.000 0.106 0.000 0.964 10 Q CA -0.041 55.830 55.803 0.114 0.000 0.900 10 Q CB 1.329 30.107 28.738 0.067 0.000 1.228 10 Q HN 0.831 nan 8.270 nan 0.000 0.449 11 I N 3.870 124.542 120.570 0.169 0.000 2.468 11 I HA 0.194 4.364 4.170 -0.000 0.000 0.285 11 I C -0.491 175.701 176.117 0.125 0.000 1.039 11 I CA -1.149 60.197 61.300 0.076 0.000 1.074 11 I CB 1.673 39.611 38.000 -0.104 0.000 1.228 11 I HN 0.597 nan 8.210 nan 0.000 0.436 12 L N 8.021 129.280 121.223 0.060 0.000 3.879 12 L HA -0.326 4.014 4.340 -0.000 0.000 0.481 12 L C 0.282 177.194 176.870 0.069 0.000 1.232 12 L CA 1.207 56.080 54.840 0.055 0.000 0.736 12 L CB -1.179 40.909 42.059 0.048 0.000 1.511 12 L HN 0.909 nan 8.230 nan 0.000 0.830 13 D N -2.051 118.385 120.400 0.061 0.000 2.758 13 D HA -0.244 4.396 4.640 -0.000 0.000 0.191 13 D C 0.553 176.883 176.300 0.049 0.000 1.036 13 D CA 1.995 56.022 54.000 0.046 0.000 1.030 13 D CB -0.443 40.375 40.800 0.029 0.000 1.109 13 D HN 0.764 nan 8.370 nan 0.000 0.430 14 K N 0.702 121.151 120.400 0.082 0.000 2.090 14 K HA 0.484 4.804 4.320 -0.000 0.000 0.249 14 K C 0.361 176.977 176.600 0.027 0.000 0.995 14 K CA -0.439 55.852 56.287 0.007 0.000 0.914 14 K CB 1.647 34.116 32.500 -0.052 0.000 1.057 14 K HN 0.032 nan 8.250 nan 0.000 0.462 15 E N 0.913 121.023 120.200 -0.151 0.000 2.212 15 E HA 0.290 4.640 4.350 -0.000 0.000 0.270 15 E C -1.577 174.838 176.600 -0.308 0.000 0.956 15 E CA -0.698 55.658 56.400 -0.074 0.000 0.825 15 E CB 0.873 30.537 29.700 -0.061 0.000 1.167 15 E HN 0.352 nan 8.360 nan 0.000 0.400 16 Y N 1.256 121.560 120.300 0.006 0.000 2.361 16 Y HA 0.312 4.862 4.550 0.000 0.000 0.328 16 Y C -0.843 175.061 175.900 0.007 0.000 1.044 16 Y CA -0.900 57.204 58.100 0.006 0.000 1.085 16 Y CB 1.447 39.912 38.460 0.008 0.000 1.194 16 Y HN 0.452 nan 8.280 nan 0.000 0.438 17 C N 5.700 125.065 119.300 0.107 0.000 2.225 17 C HA 0.653 5.113 4.460 -0.000 0.000 0.323 17 C C 0.121 175.157 174.990 0.076 0.000 1.164 17 C CA -0.883 58.178 59.018 0.072 0.000 1.565 17 C CB -1.760 25.999 27.740 0.032 0.000 2.124 17 C HN 0.540 nan 8.230 nan 0.000 0.461 18 I N 3.309 123.924 120.570 0.075 0.000 2.577 18 I HA 0.294 4.464 4.170 -0.000 0.000 0.305 18 I C 0.470 176.609 176.117 0.038 0.000 0.986 18 I CA 0.055 61.390 61.300 0.059 0.000 1.189 18 I CB 0.736 38.767 38.000 0.052 0.000 1.355 18 I HN 0.480 nan 8.210 nan 0.000 0.476 19 N N 3.344 122.063 118.700 0.030 0.000 3.229 19 N HA 0.113 4.853 4.740 -0.000 0.000 0.275 19 N C -0.765 174.756 175.510 0.018 0.000 1.225 19 N CA -0.152 52.911 53.050 0.022 0.000 1.119 19 N CB 0.544 39.042 38.487 0.019 0.000 1.392 19 N HN 0.536 nan 8.380 nan 0.000 0.520 20 C N 1.775 121.085 119.300 0.018 0.000 2.539 20 C HA 0.443 4.903 4.460 -0.000 0.000 0.392 20 C C -2.061 172.935 174.990 0.010 0.000 1.269 20 C CA -1.192 57.834 59.018 0.014 0.000 2.250 20 C CB 0.201 27.950 27.740 0.014 0.000 2.584 20 C HN 0.393 nan 8.230 nan 0.000 0.589 21 P HA 0.206 nan 4.420 nan 0.000 0.274 21 P C 0.224 177.527 177.300 0.005 0.000 1.237 21 P CA 0.023 63.127 63.100 0.006 0.000 0.793 21 P CB 0.595 32.298 31.700 0.004 0.000 0.977 22 D N 0.864 121.267 120.400 0.005 0.000 2.092 22 D HA -0.161 4.479 4.640 -0.000 0.000 0.193 22 D C 0.871 177.173 176.300 0.003 0.000 0.994 22 D CA 1.594 55.596 54.000 0.004 0.000 0.828 22 D CB -0.522 40.280 40.800 0.004 0.000 0.963 22 D HN 0.539 nan 8.370 nan 0.000 0.450 23 D N 0.200 120.601 120.400 0.001 0.000 2.395 23 D HA -0.063 4.577 4.640 -0.000 0.000 0.250 23 D C 0.830 177.129 176.300 -0.001 0.000 1.203 23 D CA 0.338 54.338 54.000 -0.000 0.000 0.872 23 D CB 0.036 40.835 40.800 -0.001 0.000 0.941 23 D HN 0.150 nan 8.370 nan 0.000 0.504 24 E N -0.110 120.090 120.200 0.000 0.000 2.536 24 E HA 0.116 4.466 4.350 -0.000 0.000 0.220 24 E C 1.746 178.347 176.600 0.001 0.000 0.876 24 E CA -0.143 56.256 56.400 -0.001 0.000 1.190 24 E CB 0.334 30.034 29.700 0.000 0.000 1.191 24 E HN 0.246 nan 8.360 nan 0.000 0.557 25 R N 1.428 121.931 120.500 0.004 0.000 2.136 25 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 25 R C 2.324 178.627 176.300 0.006 0.000 1.131 25 R CA 2.086 58.190 56.100 0.007 0.000 0.937 25 R CB -0.534 29.771 30.300 0.008 0.000 0.863 25 R HN 0.079 nan 8.270 nan 0.000 0.435 26 A N 1.510 124.332 122.820 0.003 0.000 1.940 26 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 26 A C 1.794 179.378 177.584 -0.000 0.000 1.176 26 A CA 1.783 53.822 52.037 0.003 0.000 0.631 26 A CB -0.526 18.474 19.000 -0.000 0.000 0.814 26 A HN 0.317 nan 8.150 nan 0.000 0.446 27 N N 0.149 118.846 118.700 -0.004 0.000 2.058 27 N HA -0.091 4.649 4.740 -0.000 0.000 0.191 27 N C 1.740 177.248 175.510 -0.004 0.000 1.037 27 N CA 1.308 54.353 53.050 -0.009 0.000 0.848 27 N CB -0.588 37.891 38.487 -0.012 0.000 1.021 27 N HN 0.477 nan 8.380 nan 0.000 0.422 28 L N 1.513 122.736 121.223 0.000 0.000 2.042 28 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 28 L C 2.232 179.108 176.870 0.009 0.000 1.076 28 L CA 1.348 56.190 54.840 0.003 0.000 0.749 28 L CB -0.305 41.758 42.059 0.006 0.000 0.893 28 L HN 0.276 nan 8.230 nan 0.000 0.432 29 E N -1.044 119.164 120.200 0.013 0.000 2.110 29 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 29 E C 2.299 178.914 176.600 0.025 0.000 0.988 29 E CA 1.416 57.828 56.400 0.019 0.000 0.804 29 E CB 0.015 29.726 29.700 0.019 0.000 0.745 29 E HN 0.305 nan 8.360 nan 0.000 0.458 30 S N 0.048 115.760 115.700 0.020 0.000 2.355 30 S HA -0.141 4.329 4.470 -0.000 0.000 0.222 30 S C 2.065 176.695 174.600 0.051 0.000 1.031 30 S CA 1.148 59.364 58.200 0.027 0.000 0.993 30 S CB -0.113 63.087 63.200 -0.000 0.000 0.859 30 S HN 0.338 nan 8.310 nan 0.000 0.453 31 A N 1.408 124.247 122.820 0.032 0.000 1.902 31 A HA 0.158 4.478 4.320 -0.000 0.000 0.217 31 A C 2.452 180.083 177.584 0.079 0.000 1.181 31 A CA 1.928 53.999 52.037 0.057 0.000 0.623 31 A CB -1.393 17.620 19.000 0.021 0.000 0.818 31 A HN 0.743 nan 8.150 nan 0.000 0.443 32 A N -0.440 122.401 122.820 0.035 0.000 1.933 32 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 32 A C 2.248 179.851 177.584 0.032 0.000 1.175 32 A CA 1.781 53.823 52.037 0.009 0.000 0.628 32 A CB -0.499 18.499 19.000 -0.004 0.000 0.814 32 A HN 0.562 nan 8.150 nan 0.000 0.444 33 R N -2.213 118.321 120.500 0.057 0.000 2.081 33 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 33 R C 2.061 178.417 176.300 0.093 0.000 1.131 33 R CA 1.925 58.063 56.100 0.064 0.000 0.960 33 R CB -0.458 29.884 30.300 0.069 0.000 0.856 33 R HN 0.596 nan 8.270 nan 0.000 0.436 34 Y N 0.865 121.159 120.300 -0.010 0.000 2.163 34 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 34 Y C 2.028 177.920 175.900 -0.012 0.000 1.136 34 Y CA 1.430 59.525 58.100 -0.008 0.000 1.147 34 Y CB -0.273 38.183 38.460 -0.007 0.000 0.987 34 Y HN 0.055 nan 8.280 nan 0.000 0.509 35 L N 0.016 121.274 121.223 0.057 0.000 1.989 35 L HA -0.290 4.050 4.340 -0.000 0.000 0.211 35 L C 2.130 178.951 176.870 -0.081 0.000 1.071 35 L CA 2.485 57.307 54.840 -0.030 0.000 0.749 35 L CB -0.698 41.352 42.059 -0.015 0.000 0.890 35 L HN 0.307 nan 8.230 nan 0.000 0.431 36 D N -0.695 119.674 120.400 -0.052 0.000 2.133 36 D HA -0.210 4.430 4.640 -0.000 0.000 0.192 36 D C 2.018 178.276 176.300 -0.071 0.000 1.001 36 D CA 1.704 55.677 54.000 -0.046 0.000 0.844 36 D CB -0.209 40.581 40.800 -0.017 0.000 0.944 36 D HN 0.417 nan 8.370 nan 0.000 0.447 37 G N 0.133 108.871 108.800 -0.103 0.000 2.440 37 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 37 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 37 G C 1.042 175.844 174.900 -0.164 0.000 1.154 37 G CA 0.600 45.619 45.100 -0.134 0.000 0.767 37 G HN 0.153 nan 8.290 nan 0.000 0.552 41 E N 1.604 121.775 120.200 -0.049 0.000 2.058 41 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 41 E C 1.716 178.292 176.600 -0.039 0.000 0.997 41 E CA 1.620 57.993 56.400 -0.044 0.000 0.801 41 E CB -0.053 29.613 29.700 -0.056 0.000 0.746 41 E HN 0.328 nan 8.360 nan 0.000 0.450 42 I N 0.767 121.311 120.570 -0.043 0.000 2.361 42 I HA -0.250 3.920 4.170 -0.000 0.000 0.251 42 I C 2.709 178.810 176.117 -0.027 0.000 1.133 42 I CA 0.950 62.229 61.300 -0.036 0.000 1.413 42 I CB -0.222 37.756 38.000 -0.037 0.000 1.073 42 I HN 0.045 nan 8.210 nan 0.000 0.424 43 R N 0.377 120.863 120.500 -0.024 0.000 2.075 43 R HA -0.130 4.210 4.340 -0.000 0.000 0.226 43 R C 2.518 178.809 176.300 -0.016 0.000 1.114 43 R CA 1.423 57.512 56.100 -0.017 0.000 0.972 43 R CB -0.174 30.118 30.300 -0.013 0.000 0.869 43 R HN 0.151 nan 8.270 nan 0.000 0.437 44 S N 0.064 115.753 115.700 -0.018 0.000 2.387 44 S HA -0.071 4.398 4.470 -0.000 0.000 0.230 44 S C 0.540 175.130 174.600 -0.016 0.000 1.035 44 S CA 1.435 59.625 58.200 -0.016 0.000 1.014 44 S CB -0.064 63.126 63.200 -0.018 0.000 0.836 44 S HN 0.335 nan 8.310 nan 0.000 0.466 45 S N 1.941 117.630 115.700 -0.019 0.000 3.489 45 S HA 0.444 4.914 4.470 -0.000 0.000 0.227 45 S C 0.358 174.947 174.600 -0.017 0.000 1.360 45 S CA -0.290 57.899 58.200 -0.019 0.000 0.934 45 S CB 0.413 63.599 63.200 -0.022 0.000 1.410 45 S HN 0.597 nan 8.310 nan 0.000 0.483 46 G N 1.945 110.737 108.800 -0.014 0.000 2.249 46 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.281 46 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.281 46 G C 0.664 175.556 174.900 -0.014 0.000 0.862 46 G CA 0.359 45.451 45.100 -0.013 0.000 1.237 46 G HN 0.548 nan 8.290 nan 0.000 0.340 47 K N 0.903 121.294 120.400 -0.015 0.000 2.770 47 K HA 0.123 4.443 4.320 -0.000 0.000 0.195 47 K C 0.596 177.187 176.600 -0.015 0.000 1.515 47 K CA 0.619 56.896 56.287 -0.016 0.000 1.199 47 K CB 0.642 33.130 32.500 -0.021 0.000 1.681 47 K HN 0.581 nan 8.250 nan 0.000 0.586 48 V N 1.208 121.113 119.914 -0.015 0.000 2.398 48 V HA 0.609 4.729 4.120 -0.000 0.000 0.286 48 V C -0.254 175.834 176.094 -0.010 0.000 1.026 48 V CA -0.763 61.529 62.300 -0.013 0.000 0.868 48 V CB 1.334 33.148 31.823 -0.015 0.000 0.982 48 V HN 0.086 nan 8.190 nan 0.000 0.443 49 I N 5.295 125.860 120.570 -0.007 0.000 2.312 49 I HA 0.803 4.973 4.170 -0.000 0.000 0.290 49 I C 0.719 176.834 176.117 -0.002 0.000 1.008 49 I CA 0.085 61.382 61.300 -0.005 0.000 1.226 49 I CB 1.161 39.158 38.000 -0.004 0.000 1.371 49 I HN 1.171 nan 8.210 nan 0.000 0.468 50 G N 3.859 112.658 108.800 -0.001 0.000 3.088 50 G HA2 0.149 4.109 3.960 -0.000 0.000 0.620 50 G HA3 0.149 4.109 3.960 -0.000 0.000 0.620 50 G C 0.159 175.062 174.900 0.005 0.000 1.375 50 G CA -0.297 44.804 45.100 0.003 0.000 1.016 50 G HN 0.774 nan 8.290 nan 0.000 0.590 51 A N 1.781 124.607 122.820 0.010 0.000 1.933 51 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 51 A C 2.222 179.815 177.584 0.016 0.000 1.175 51 A CA 2.520 54.566 52.037 0.015 0.000 0.628 51 A CB -0.325 18.690 19.000 0.026 0.000 0.814 51 A HN 1.176 nan 8.150 nan 0.000 0.444 52 D N -0.273 120.137 120.400 0.016 0.000 2.117 52 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 52 D C 1.892 178.196 176.300 0.006 0.000 0.982 52 D CA 1.253 55.262 54.000 0.015 0.000 0.828 52 D CB -0.637 40.172 40.800 0.016 0.000 0.967 52 D HN 0.478 nan 8.370 nan 0.000 0.464 53 R N 0.266 120.767 120.500 0.003 0.000 2.115 53 R HA 0.010 4.350 4.340 -0.000 0.000 0.230 53 R C 2.487 178.783 176.300 -0.006 0.000 1.111 53 R CA 0.658 56.757 56.100 -0.002 0.000 0.976 53 R CB -0.137 30.160 30.300 -0.004 0.000 0.870 53 R HN 0.119 nan 8.270 nan 0.000 0.445 54 V N 0.662 120.572 119.914 -0.006 0.000 2.515 54 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 54 V C 2.312 178.397 176.094 -0.015 0.000 1.058 54 V CA 1.881 64.174 62.300 -0.012 0.000 1.064 54 V CB -0.419 31.399 31.823 -0.009 0.000 0.675 54 V HN 0.380 nan 8.190 nan 0.000 0.461 55 A N -0.400 122.414 122.820 -0.010 0.000 1.897 55 A HA 0.014 4.334 4.320 -0.000 0.000 0.215 55 A C 1.488 179.064 177.584 -0.013 0.000 1.181 55 A CA 0.866 52.893 52.037 -0.017 0.000 0.620 55 A CB -0.374 18.617 19.000 -0.015 0.000 0.821 55 A HN 0.303 nan 8.150 nan 0.000 0.443 59 A N -0.169 122.655 122.820 0.007 0.000 1.969 59 A HA 0.234 4.554 4.320 -0.000 0.000 0.218 59 A C 1.845 179.453 177.584 0.040 0.000 1.169 59 A CA 1.840 53.893 52.037 0.026 0.000 0.635 59 A CB -0.388 18.621 19.000 0.015 0.000 0.810 59 A HN 0.520 nan 8.150 nan 0.000 0.445 60 L N 0.098 121.338 121.223 0.029 0.000 2.072 60 L HA -0.050 4.290 4.340 -0.000 0.000 0.205 60 L C 1.937 178.846 176.870 0.065 0.000 1.079 60 L CA 1.733 56.596 54.840 0.038 0.000 0.752 60 L CB -1.399 40.669 42.059 0.014 0.000 0.906 60 L HN 0.358 nan 8.230 nan 0.000 0.436 61 N N -0.364 118.364 118.700 0.046 0.000 2.106 61 N HA -0.114 4.626 4.740 -0.000 0.000 0.188 61 N C 1.899 177.492 175.510 0.138 0.000 1.029 61 N CA 1.197 54.289 53.050 0.071 0.000 0.848 61 N CB -0.209 38.287 38.487 0.015 0.000 1.007 61 N HN 0.240 nan 8.380 nan 0.000 0.423 62 I N 0.146 120.788 120.570 0.121 0.000 2.335 62 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 62 I C 1.767 177.977 176.117 0.155 0.000 1.129 62 I CA 1.040 62.459 61.300 0.198 0.000 1.402 62 I CB -0.439 37.707 38.000 0.244 0.000 1.069 62 I HN 0.194 nan 8.210 nan 0.000 0.424 63 T N -0.953 113.673 114.554 0.120 0.000 2.701 63 T HA -0.259 4.091 4.350 -0.000 0.000 0.263 63 T C 1.887 176.652 174.700 0.110 0.000 1.040 63 T CA 1.847 64.004 62.100 0.094 0.000 1.147 63 T CB -0.442 68.472 68.868 0.078 0.000 0.865 63 T HN 0.473 nan 8.240 nan 0.000 0.426 64 H N 1.312 120.408 119.070 0.043 0.000 2.390 64 H HA -0.114 4.442 4.556 -0.000 0.000 0.298 64 H C 1.861 177.234 175.328 0.074 0.000 1.106 64 H CA 1.962 58.036 56.048 0.044 0.000 1.297 64 H CB -0.371 29.399 29.762 0.015 0.000 1.375 64 H HN 0.205 nan 8.280 nan 0.000 0.509 65 D N 0.057 120.502 120.400 0.076 0.000 2.104 65 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 65 D C 2.374 178.683 176.300 0.016 0.000 0.994 65 D CA 1.308 55.340 54.000 0.055 0.000 0.830 65 D CB -0.413 40.488 40.800 0.168 0.000 0.959 65 D HN 0.464 nan 8.370 nan 0.000 0.452 66 L N -0.018 121.217 121.223 0.019 0.000 2.093 66 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 66 L C 2.097 178.950 176.870 -0.030 0.000 1.085 66 L CA 0.815 55.650 54.840 -0.008 0.000 0.755 66 L CB -0.055 41.999 42.059 -0.008 0.000 0.904 66 L HN 0.046 nan 8.230 nan 0.000 0.435 67 L N -0.795 120.404 121.223 -0.039 0.000 2.017 67 L HA -0.286 4.054 4.340 -0.000 0.000 0.208 67 L C 2.709 179.542 176.870 -0.062 0.000 1.073 67 L CA 1.679 56.491 54.840 -0.046 0.000 0.745 67 L CB -1.048 40.990 42.059 -0.035 0.000 0.894 67 L HN 0.443 nan 8.230 nan 0.000 0.432 68 H N 0.292 119.218 119.070 -0.240 0.000 2.457 68 H HA -0.171 4.385 4.556 -0.000 0.000 0.294 68 H C 2.400 177.658 175.328 -0.116 0.000 1.064 68 H CA 1.437 57.353 56.048 -0.220 0.000 1.330 68 H CB 0.374 29.919 29.762 -0.362 0.000 1.395 68 H HN 0.142 nan 8.280 nan 0.000 0.541 69 R N 1.063 121.513 120.500 -0.084 0.000 2.115 69 R HA -0.057 4.283 4.340 -0.000 0.000 0.226 69 R C 2.469 178.703 176.300 -0.111 0.000 1.100 69 R CA 1.098 57.142 56.100 -0.093 0.000 0.980 69 R CB -0.052 30.227 30.300 -0.036 0.000 0.875 69 R HN 0.089 nan 8.270 nan 0.000 0.445 70 K N 0.130 120.475 120.400 -0.091 0.000 2.021 70 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 70 K C 1.792 178.337 176.600 -0.092 0.000 1.047 70 K CA 1.560 57.802 56.287 -0.075 0.000 0.943 70 K CB -0.036 32.433 32.500 -0.051 0.000 0.725 70 K HN 0.039 nan 8.250 nan 0.000 0.439 71 E N 1.014 121.150 120.200 -0.107 0.000 2.097 71 E HA -0.213 4.136 4.350 -0.000 0.000 0.196 71 E C 1.941 178.458 176.600 -0.138 0.000 1.000 71 E CA 1.403 57.741 56.400 -0.103 0.000 0.804 71 E CB -0.103 29.544 29.700 -0.089 0.000 0.740 71 E HN 0.101 nan 8.360 nan 0.000 0.454 72 R N -0.186 120.179 120.500 -0.225 0.000 2.148 72 R HA 0.023 4.363 4.340 -0.000 0.000 0.227 72 R C 2.216 178.443 176.300 -0.121 0.000 1.103 72 R CA 0.982 56.954 56.100 -0.212 0.000 0.983 72 R CB -0.474 29.641 30.300 -0.308 0.000 0.874 72 R HN 0.374 nan 8.270 nan 0.000 0.451 73 L N -0.491 120.671 121.223 -0.102 0.000 2.270 73 L HA 0.003 4.343 4.340 -0.000 0.000 0.210 73 L C 0.808 177.646 176.870 -0.053 0.000 1.104 73 L CA 1.152 55.952 54.840 -0.067 0.000 0.804 73 L CB -0.044 41.980 42.059 -0.059 0.000 0.937 73 L HN 0.127 nan 8.230 nan 0.000 0.450 74 D N -0.468 119.898 120.400 -0.056 0.000 2.234 74 D HA -0.152 4.488 4.640 -0.000 0.000 0.205 74 D C 2.044 178.321 176.300 -0.038 0.000 0.962 74 D CA 0.913 54.889 54.000 -0.041 0.000 0.855 74 D CB 0.112 40.889 40.800 -0.038 0.000 0.951 74 D HN 0.442 nan 8.370 nan 0.000 0.500 75 Q N 0.039 119.811 119.800 -0.047 0.000 2.245 75 Q HA -0.042 4.298 4.340 -0.000 0.000 0.201 75 Q C 1.697 177.677 176.000 -0.033 0.000 0.955 75 Q CA 0.569 56.348 55.803 -0.039 0.000 0.870 75 Q CB 0.304 29.014 28.738 -0.046 0.000 0.945 75 Q HN 0.195 nan 8.270 nan 0.000 0.461 76 E N 0.041 120.219 120.200 -0.038 0.000 2.158 76 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 76 E C 1.943 178.529 176.600 -0.023 0.000 0.982 76 E CA 0.664 57.047 56.400 -0.030 0.000 0.823 76 E CB 0.183 29.863 29.700 -0.032 0.000 0.766 76 E HN 0.148 nan 8.360 nan 0.000 0.468 77 S N 0.595 116.280 115.700 -0.025 0.000 2.387 77 S HA -0.099 4.371 4.470 -0.000 0.000 0.226 77 S C 2.027 176.617 174.600 -0.017 0.000 1.026 77 S CA 1.019 59.207 58.200 -0.020 0.000 0.972 77 S CB -0.090 63.098 63.200 -0.021 0.000 0.814 77 S HN 0.186 nan 8.310 nan 0.000 0.477 78 S N 1.793 117.483 115.700 -0.018 0.000 2.368 78 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 78 S C 2.175 176.767 174.600 -0.012 0.000 1.030 78 S CA 1.817 60.008 58.200 -0.014 0.000 0.999 78 S CB -0.457 62.733 63.200 -0.015 0.000 0.844 78 S HN 0.651 nan 8.310 nan 0.000 0.459 79 S N -0.196 115.496 115.700 -0.013 0.000 2.406 79 S HA -0.051 4.419 4.470 -0.000 0.000 0.228 79 S C 1.896 176.490 174.600 -0.009 0.000 1.020 79 S CA 1.585 59.778 58.200 -0.010 0.000 0.965 79 S CB -1.203 61.990 63.200 -0.011 0.000 0.798 79 S HN 0.543 nan 8.310 nan 0.000 0.488 80 T N 1.971 116.519 114.554 -0.011 0.000 2.867 80 T HA 0.064 4.414 4.350 -0.000 0.000 0.268 80 T C 1.989 176.684 174.700 -0.008 0.000 1.057 80 T CA 0.929 63.024 62.100 -0.010 0.000 1.136 80 T CB -0.217 68.644 68.868 -0.011 0.000 0.874 80 T HN 0.390 nan 8.240 nan 0.000 0.466 81 R N 0.884 121.379 120.500 -0.009 0.000 2.092 81 R HA -0.038 4.302 4.340 -0.000 0.000 0.231 81 R C 2.393 178.689 176.300 -0.006 0.000 1.119 81 R CA 1.154 57.249 56.100 -0.008 0.000 0.970 81 R CB -0.151 30.144 30.300 -0.008 0.000 0.864 81 R HN 0.579 nan 8.270 nan 0.000 0.440 82 E N 0.030 120.227 120.200 -0.006 0.000 2.110 82 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 82 E C 2.033 178.631 176.600 -0.005 0.000 0.988 82 E CA 0.708 57.105 56.400 -0.005 0.000 0.804 82 E CB 0.021 29.718 29.700 -0.005 0.000 0.745 82 E HN 0.120 nan 8.360 nan 0.000 0.458 83 R N 0.571 121.068 120.500 -0.005 0.000 2.120 83 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 83 R C 2.322 178.620 176.300 -0.004 0.000 1.123 83 R CA 0.668 56.765 56.100 -0.004 0.000 0.975 83 R CB -0.879 29.418 30.300 -0.005 0.000 0.866 83 R HN 0.149 nan 8.270 nan 0.000 0.446 84 V N 0.733 120.644 119.914 -0.005 0.000 2.453 84 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 84 V C 2.297 178.389 176.094 -0.004 0.000 1.048 84 V CA 1.508 63.805 62.300 -0.004 0.000 1.049 84 V CB -0.408 31.412 31.823 -0.005 0.000 0.672 84 V HN 0.136 nan 8.190 nan 0.000 0.457 85 R N -0.007 120.491 120.500 -0.004 0.000 2.115 85 R HA -0.116 4.224 4.340 -0.000 0.000 0.230 85 R C 2.267 178.565 176.300 -0.003 0.000 1.111 85 R CA 1.090 57.188 56.100 -0.003 0.000 0.976 85 R CB -0.299 29.999 30.300 -0.003 0.000 0.870 85 R HN 0.474 nan 8.270 nan 0.000 0.445 86 E N 0.162 120.360 120.200 -0.003 0.000 2.047 86 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 86 E C 1.560 178.159 176.600 -0.002 0.000 0.987 86 E CA 0.828 57.227 56.400 -0.002 0.000 0.799 86 E CB -0.242 29.457 29.700 -0.002 0.000 0.752 86 E HN 0.094 nan 8.360 nan 0.000 0.449 87 L N 0.243 121.464 121.223 -0.003 0.000 2.079 87 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 87 L C 2.096 178.965 176.870 -0.002 0.000 1.081 87 L CA 1.535 56.374 54.840 -0.002 0.000 0.752 87 L CB -0.533 41.525 42.059 -0.003 0.000 0.896 87 L HN 0.261 nan 8.230 nan 0.000 0.433 88 L N -1.065 120.157 121.223 -0.003 0.000 2.005 88 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 88 L C 2.243 179.112 176.870 -0.002 0.000 1.072 88 L CA 1.661 56.500 54.840 -0.002 0.000 0.744 88 L CB -0.477 41.580 42.059 -0.003 0.000 0.895 88 L HN 0.267 nan 8.230 nan 0.000 0.433 89 D N -0.310 120.089 120.400 -0.002 0.000 2.133 89 D HA -0.207 4.433 4.640 -0.000 0.000 0.195 89 D C 2.337 178.636 176.300 -0.002 0.000 0.997 89 D CA 1.285 55.284 54.000 -0.002 0.000 0.840 89 D CB 0.142 40.941 40.800 -0.002 0.000 0.947 89 D HN 0.101 nan 8.370 nan 0.000 0.452 90 R N -0.252 120.247 120.500 -0.002 0.000 2.081 90 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 90 R C 2.400 178.699 176.300 -0.001 0.000 1.131 90 R CA 0.762 56.861 56.100 -0.001 0.000 0.960 90 R CB -0.586 29.713 30.300 -0.001 0.000 0.856 90 R HN 0.177 nan 8.270 nan 0.000 0.436 91 V N 1.806 121.719 119.914 -0.002 0.000 2.343 91 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 91 V C 1.185 177.278 176.094 -0.001 0.000 1.051 91 V CA 2.066 64.365 62.300 -0.002 0.000 1.036 91 V CB -0.442 31.380 31.823 -0.002 0.000 0.654 91 V HN 0.248 nan 8.190 nan 0.000 0.451 92 D N -0.640 119.759 120.400 -0.002 0.000 2.348 92 D HA -0.086 4.554 4.640 -0.000 0.000 0.216 92 D C 1.870 178.169 176.300 -0.001 0.000 0.970 92 D CA 0.405 54.404 54.000 -0.001 0.000 0.889 92 D CB -0.251 40.548 40.800 -0.002 0.000 0.912 92 D HN 0.132 nan 8.370 nan 0.000 0.524 93 R N 0.319 120.818 120.500 -0.001 0.000 3.907 93 R HA 0.461 4.801 4.340 -0.000 0.000 0.241 93 R C -0.865 175.434 176.300 -0.001 0.000 1.784 93 R CA -0.180 55.919 56.100 -0.001 0.000 1.509 93 R CB -0.588 29.711 30.300 -0.001 0.000 1.275 93 R HN 0.048 nan 8.270 nan 0.000 0.642 94 A N 0.000 122.819 122.820 -0.001 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 94 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486