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_A 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 0.018 0.000 1.109 6 T CA 0.000 62.109 62.100 0.016 0.000 1.349 6 T CB 0.000 68.877 68.868 0.016 0.000 0.612 7 L N 2.261 123.499 121.223 0.023 0.000 2.346 7 L HA 0.925 5.269 4.340 0.007 0.000 0.274 7 L C -0.567 176.326 176.870 0.040 0.000 1.007 7 L CA 0.029 54.885 54.840 0.027 0.000 0.818 7 L CB 2.377 44.450 42.059 0.023 0.000 1.284 7 L HN 0.939 nan 8.230 nan 0.000 0.424 8 T N 4.610 119.189 114.554 0.042 0.000 2.809 8 T HA 0.646 5.000 4.350 0.007 0.000 0.284 8 T C -0.811 173.927 174.700 0.064 0.000 0.992 8 T CA -0.358 61.776 62.100 0.057 0.000 0.957 8 T CB 1.172 70.066 68.868 0.042 0.000 0.942 8 T HN 0.637 nan 8.240 nan 0.000 0.439 9 V N 1.636 121.607 119.914 0.094 0.000 2.864 9 V HA 0.695 4.819 4.120 0.007 0.000 0.314 9 V C -0.739 175.439 176.094 0.140 0.000 1.073 9 V CA -0.988 61.366 62.300 0.090 0.000 0.956 9 V CB 2.183 34.045 31.823 0.064 0.000 1.023 9 V HN 0.649 nan 8.190 nan 0.000 0.435 10 Q N 2.565 122.431 119.800 0.110 0.000 2.325 10 Q HA 0.618 4.962 4.340 0.007 0.000 0.262 10 Q C -1.378 174.698 176.000 0.127 0.000 0.968 10 Q CA -0.306 55.574 55.803 0.128 0.000 0.877 10 Q CB 1.799 30.582 28.738 0.075 0.000 1.253 10 Q HN 0.865 nan 8.270 nan 0.000 0.448 11 I N 4.427 125.116 120.570 0.198 0.000 2.439 11 I HA 0.151 4.325 4.170 0.007 0.000 0.283 11 I C 0.183 176.394 176.117 0.157 0.000 1.023 11 I CA -0.633 60.749 61.300 0.136 0.000 1.100 11 I CB 1.538 39.559 38.000 0.034 0.000 1.238 11 I HN 0.491 nan 8.210 nan 0.000 0.445 12 L N 7.992 129.268 121.223 0.089 0.000 3.746 12 L HA -0.250 4.094 4.340 0.007 0.000 0.542 12 L C -0.090 176.824 176.870 0.072 0.000 1.268 12 L CA 0.887 55.769 54.840 0.070 0.000 0.818 12 L CB -1.201 40.898 42.059 0.067 0.000 1.472 12 L HN 0.973 nan 8.230 nan 0.000 0.843 13 D N -0.714 119.719 120.400 0.056 0.000 3.046 13 D HA -0.206 4.438 4.640 0.007 0.000 0.210 13 D C 0.580 176.898 176.300 0.030 0.000 1.124 13 D CA 1.674 55.696 54.000 0.037 0.000 0.986 13 D CB -0.338 40.477 40.800 0.025 0.000 1.118 13 D HN 0.678 nan 8.370 nan 0.000 0.416 14 K N 0.099 120.535 120.400 0.060 0.000 2.385 14 K HA 0.532 4.856 4.320 0.007 0.000 0.248 14 K C -0.262 176.331 176.600 -0.012 0.000 0.955 14 K CA -0.576 55.702 56.287 -0.015 0.000 0.816 14 K CB 2.553 35.024 32.500 -0.049 0.000 1.250 14 K HN -0.105 nan 8.250 nan 0.000 0.434 15 E N 1.353 121.452 120.200 -0.170 0.000 2.183 15 E HA 0.304 4.658 4.350 0.007 0.000 0.271 15 E C -1.529 174.908 176.600 -0.272 0.000 0.919 15 E CA -0.637 55.707 56.400 -0.093 0.000 0.781 15 E CB 1.054 30.718 29.700 -0.058 0.000 1.140 15 E HN 0.335 nan 8.360 nan 0.000 0.402 16 Y N 1.355 121.660 120.300 0.009 0.000 2.361 16 Y HA 0.280 4.830 4.550 0.001 0.000 0.337 16 Y C -0.295 175.609 175.900 0.008 0.000 0.965 16 Y CA -0.997 57.108 58.100 0.009 0.000 1.091 16 Y CB 1.481 39.947 38.460 0.011 0.000 1.182 16 Y HN 0.467 nan 8.280 nan 0.000 0.450 17 C N 7.572 126.946 119.300 0.124 0.000 2.251 17 C HA 0.862 5.326 4.460 0.007 0.000 0.323 17 C C -0.149 174.890 174.990 0.081 0.000 1.241 17 C CA -0.670 58.394 59.018 0.077 0.000 1.601 17 C CB -2.130 25.631 27.740 0.036 0.000 2.251 17 C HN 0.776 nan 8.230 nan 0.000 0.488 18 I N 3.924 124.536 120.570 0.070 0.000 2.957 18 I HA 0.643 4.817 4.170 0.007 0.000 0.310 18 I C -0.757 175.380 176.117 0.033 0.000 1.063 18 I CA -0.751 60.580 61.300 0.053 0.000 1.033 18 I CB 1.798 39.826 38.000 0.047 0.000 1.230 18 I HN 0.501 nan 8.210 nan 0.000 0.447 19 N N 2.962 121.677 118.700 0.025 0.000 2.400 19 N HA 0.614 5.358 4.740 0.007 0.000 0.288 19 N C -1.088 174.429 175.510 0.012 0.000 1.024 19 N CA -0.187 52.873 53.050 0.017 0.000 0.894 19 N CB 1.953 40.448 38.487 0.014 0.000 1.173 19 N HN 0.952 nan 8.380 nan 0.000 0.487 20 C N 0.627 119.932 119.300 0.009 0.000 3.284 20 C HA 0.554 5.018 4.460 0.007 0.000 0.338 20 C C -2.874 172.118 174.990 0.004 0.000 1.237 20 C CA -1.616 57.405 59.018 0.005 0.000 1.276 20 C CB 0.512 28.255 27.740 0.004 0.000 1.601 20 C HN 0.454 nan 8.230 nan 0.000 0.494 21 P HA 0.229 nan 4.420 nan 0.000 0.268 21 P C 0.312 177.613 177.300 0.001 0.000 1.208 21 P CA 0.234 63.335 63.100 0.001 0.000 0.777 21 P CB 0.668 32.367 31.700 -0.001 0.000 0.875 22 D N 0.028 120.429 120.400 0.002 0.000 2.218 22 D HA -0.137 4.507 4.640 0.007 0.000 0.204 22 D C 1.068 177.368 176.300 0.001 0.000 0.976 22 D CA 1.192 55.194 54.000 0.002 0.000 0.853 22 D CB -0.337 40.465 40.800 0.002 0.000 0.939 22 D HN 0.376 nan 8.370 nan 0.000 0.481 23 D N -0.039 120.361 120.400 -0.000 0.000 2.378 23 D HA -0.035 4.609 4.640 0.007 0.000 0.227 23 D C 1.190 177.488 176.300 -0.003 0.000 1.012 23 D CA 0.412 54.411 54.000 -0.002 0.000 0.905 23 D CB 0.198 40.996 40.800 -0.002 0.000 0.895 23 D HN 0.318 nan 8.370 nan 0.000 0.532 24 E N -0.995 119.203 120.200 -0.003 0.000 2.465 24 E HA 0.085 4.439 4.350 0.007 0.000 0.209 24 E C 1.685 178.283 176.600 -0.003 0.000 0.951 24 E CA -0.334 56.064 56.400 -0.005 0.000 0.997 24 E CB 0.749 30.445 29.700 -0.007 0.000 1.025 24 E HN 0.038 nan 8.360 nan 0.000 0.500 25 R N 1.561 122.062 120.500 0.001 0.000 2.179 25 R HA -0.306 4.038 4.340 0.007 0.000 0.238 25 R C 2.198 178.500 176.300 0.004 0.000 1.119 25 R CA 2.337 58.440 56.100 0.004 0.000 0.915 25 R CB -0.435 29.869 30.300 0.006 0.000 0.870 25 R HN 0.157 nan 8.270 nan 0.000 0.432 26 A N 0.865 123.688 122.820 0.004 0.000 1.892 26 A HA -0.240 4.084 4.320 0.007 0.000 0.218 26 A C 1.983 179.568 177.584 0.002 0.000 1.188 26 A CA 1.974 54.013 52.037 0.005 0.000 0.631 26 A CB -0.848 18.154 19.000 0.004 0.000 0.822 26 A HN 0.562 nan 8.150 nan 0.000 0.447 27 N N -0.141 118.557 118.700 -0.003 0.000 2.166 27 N HA -0.075 4.669 4.740 0.007 0.000 0.186 27 N C 1.652 177.154 175.510 -0.013 0.000 1.019 27 N CA 1.276 54.320 53.050 -0.010 0.000 0.856 27 N CB -0.378 38.100 38.487 -0.015 0.000 0.993 27 N HN 0.529 nan 8.380 nan 0.000 0.426 28 L N 1.166 122.382 121.223 -0.011 0.000 2.217 28 L HA -0.057 4.287 4.340 0.007 0.000 0.211 28 L C 1.902 178.769 176.870 -0.005 0.000 1.107 28 L CA 0.803 55.635 54.840 -0.013 0.000 0.783 28 L CB -0.194 41.859 42.059 -0.010 0.000 0.919 28 L HN 0.168 nan 8.230 nan 0.000 0.442 29 E N -0.561 119.642 120.200 0.005 0.000 2.208 29 E HA -0.127 4.227 4.350 0.007 0.000 0.193 29 E C 2.212 178.824 176.600 0.021 0.000 0.988 29 E CA 0.987 57.396 56.400 0.014 0.000 0.828 29 E CB 0.104 29.814 29.700 0.017 0.000 0.763 29 E HN 0.370 nan 8.360 nan 0.000 0.478 30 S N 0.782 116.492 115.700 0.017 0.000 2.387 30 S HA -0.064 4.410 4.470 0.007 0.000 0.226 30 S C 2.099 176.727 174.600 0.046 0.000 1.026 30 S CA 0.771 58.990 58.200 0.032 0.000 0.972 30 S CB 0.030 63.240 63.200 0.018 0.000 0.814 30 S HN 0.346 nan 8.310 nan 0.000 0.477 31 A N 1.639 124.463 122.820 0.007 0.000 1.930 31 A HA 0.169 4.493 4.320 0.007 0.000 0.217 31 A C 2.321 179.933 177.584 0.046 0.000 1.175 31 A CA 1.563 53.593 52.037 -0.010 0.000 0.627 31 A CB -0.963 18.004 19.000 -0.055 0.000 0.815 31 A HN 0.493 nan 8.150 nan 0.000 0.443 32 A N -0.282 122.553 122.820 0.024 0.000 1.898 32 A HA -0.134 4.190 4.320 0.007 0.000 0.216 32 A C 2.245 179.861 177.584 0.053 0.000 1.181 32 A CA 1.465 53.513 52.037 0.018 0.000 0.620 32 A CB -0.457 18.547 19.000 0.007 0.000 0.819 32 A HN 0.513 nan 8.150 nan 0.000 0.442 33 R N -2.203 118.337 120.500 0.066 0.000 2.096 33 R HA -0.157 4.187 4.340 0.007 0.000 0.235 33 R C 2.140 178.494 176.300 0.090 0.000 1.127 33 R CA 1.765 57.904 56.100 0.065 0.000 0.968 33 R CB -0.458 29.878 30.300 0.060 0.000 0.861 33 R HN 0.761 nan 8.270 nan 0.000 0.440 34 Y N 1.151 121.445 120.300 -0.009 0.000 2.163 34 Y HA -0.173 4.381 4.550 0.006 0.000 0.288 34 Y C 1.956 177.850 175.900 -0.011 0.000 1.136 34 Y CA 1.373 59.469 58.100 -0.007 0.000 1.147 34 Y CB -0.147 38.309 38.460 -0.006 0.000 0.987 34 Y HN -0.056 nan 8.280 nan 0.000 0.509 35 L N 0.318 121.702 121.223 0.269 0.000 1.989 35 L HA -0.277 4.067 4.340 0.007 0.000 0.211 35 L C 2.512 179.389 176.870 0.012 0.000 1.071 35 L CA 1.894 56.817 54.840 0.138 0.000 0.749 35 L CB -0.819 41.284 42.059 0.073 0.000 0.890 35 L HN 0.376 nan 8.230 nan 0.000 0.431 36 D N -0.069 120.340 120.400 0.014 0.000 2.116 36 D HA -0.203 4.441 4.640 0.007 0.000 0.193 36 D C 1.949 178.231 176.300 -0.030 0.000 0.998 36 D CA 1.824 55.825 54.000 0.002 0.000 0.836 36 D CB 0.045 40.856 40.800 0.017 0.000 0.951 36 D HN 0.370 nan 8.370 nan 0.000 0.449 37 G N 0.683 109.448 108.800 -0.059 0.000 2.404 37 G HA2 -0.207 3.757 3.960 0.007 0.000 0.215 37 G HA3 -0.207 3.757 3.960 0.007 0.000 0.215 37 G C 1.215 176.037 174.900 -0.131 0.000 1.174 37 G CA 0.444 45.489 45.100 -0.091 0.000 0.780 37 G HN 0.238 nan 8.290 nan 0.000 0.537 41 E N 1.595 121.769 120.200 -0.044 0.000 2.047 41 E HA -0.039 4.315 4.350 0.007 0.000 0.191 41 E C 1.672 178.253 176.600 -0.032 0.000 0.987 41 E CA 1.335 57.710 56.400 -0.042 0.000 0.799 41 E CB 0.111 29.774 29.700 -0.062 0.000 0.752 41 E HN 0.225 nan 8.360 nan 0.000 0.449 42 I N 0.391 120.942 120.570 -0.032 0.000 2.252 42 I HA -0.245 3.929 4.170 0.007 0.000 0.245 42 I C 2.757 178.866 176.117 -0.014 0.000 1.102 42 I CA 0.744 62.031 61.300 -0.022 0.000 1.385 42 I CB -0.270 37.719 38.000 -0.019 0.000 1.064 42 I HN 0.064 nan 8.210 nan 0.000 0.414 43 R N 0.880 121.373 120.500 -0.012 0.000 2.083 43 R HA -0.173 4.171 4.340 0.007 0.000 0.237 43 R C 2.434 178.730 176.300 -0.007 0.000 1.137 43 R CA 2.065 58.161 56.100 -0.006 0.000 0.951 43 R CB -0.341 29.957 30.300 -0.003 0.000 0.851 43 R HN 0.463 nan 8.270 nan 0.000 0.434 44 S N -0.351 115.343 115.700 -0.010 0.000 2.607 44 S HA -0.050 4.424 4.470 0.007 0.000 0.224 44 S C 1.731 176.326 174.600 -0.010 0.000 0.969 44 S CA 0.899 59.093 58.200 -0.009 0.000 0.927 44 S CB 0.095 63.288 63.200 -0.011 0.000 0.772 44 S HN 0.351 nan 8.310 nan 0.000 0.533 45 S N 0.696 116.389 115.700 -0.011 0.000 2.496 45 S HA 0.330 4.804 4.470 0.007 0.000 0.224 45 S C 1.736 176.332 174.600 -0.008 0.000 0.996 45 S CA 0.552 58.745 58.200 -0.010 0.000 0.927 45 S CB -1.048 62.144 63.200 -0.013 0.000 0.774 45 S HN 1.467 nan 8.310 nan 0.000 0.524 46 G N 1.799 110.595 108.800 -0.006 0.000 2.258 46 G HA2 -0.285 3.679 3.960 0.007 0.000 0.274 46 G HA3 -0.285 3.679 3.960 0.007 0.000 0.274 46 G C 0.550 175.447 174.900 -0.005 0.000 1.021 46 G CA 0.773 45.871 45.100 -0.005 0.000 0.798 46 G HN 0.598 nan 8.290 nan 0.000 0.507 47 K N -1.228 119.169 120.400 -0.006 0.000 2.373 47 K HA 0.348 4.672 4.320 0.007 0.000 0.200 47 K C 0.246 176.843 176.600 -0.005 0.000 1.054 47 K CA 0.211 56.495 56.287 -0.006 0.000 1.065 47 K CB 1.575 34.071 32.500 -0.007 0.000 0.886 47 K HN 0.262 nan 8.250 nan 0.000 0.546 48 V N 3.397 123.309 119.914 -0.004 0.000 2.380 48 V HA 0.267 4.391 4.120 0.007 0.000 0.286 48 V C -0.543 175.551 176.094 -0.000 0.000 1.015 48 V CA -0.877 61.421 62.300 -0.003 0.000 0.834 48 V CB 1.575 33.396 31.823 -0.003 0.000 1.009 48 V HN 0.069 nan 8.190 nan 0.000 0.428 49 I N 3.896 124.466 120.570 0.000 0.000 2.395 49 I HA 0.697 4.871 4.170 0.007 0.000 0.289 49 I C 0.864 176.983 176.117 0.004 0.000 1.023 49 I CA 0.425 61.726 61.300 0.002 0.000 1.350 49 I CB 0.607 38.608 38.000 0.001 0.000 1.409 49 I HN 0.890 nan 8.210 nan 0.000 0.507 50 G N 4.318 113.121 108.800 0.005 0.000 3.055 50 G HA2 0.109 4.073 3.960 0.007 0.000 0.686 50 G HA3 0.109 4.073 3.960 0.007 0.000 0.686 50 G C 0.523 175.430 174.900 0.011 0.000 1.087 50 G CA -0.254 44.851 45.100 0.008 0.000 0.779 50 G HN 0.912 nan 8.290 nan 0.000 0.599 51 A N 1.706 124.534 122.820 0.015 0.000 1.908 51 A HA -0.027 4.297 4.320 0.007 0.000 0.218 51 A C 2.292 179.891 177.584 0.025 0.000 1.181 51 A CA 2.497 54.546 52.037 0.021 0.000 0.627 51 A CB -0.396 18.619 19.000 0.025 0.000 0.818 51 A HN 1.409 nan 8.150 nan 0.000 0.445 52 D N -0.503 119.911 120.400 0.023 0.000 2.178 52 D HA -0.209 4.435 4.640 0.007 0.000 0.201 52 D C 1.951 178.263 176.300 0.020 0.000 0.980 52 D CA 1.411 55.426 54.000 0.025 0.000 0.842 52 D CB -0.509 40.304 40.800 0.022 0.000 0.948 52 D HN 0.458 nan 8.370 nan 0.000 0.472 53 R N 0.238 120.746 120.500 0.014 0.000 2.090 53 R HA 0.011 4.355 4.340 0.007 0.000 0.228 53 R C 2.453 178.758 176.300 0.010 0.000 1.110 53 R CA 0.613 56.719 56.100 0.010 0.000 0.973 53 R CB -0.072 30.232 30.300 0.007 0.000 0.869 53 R HN 0.050 nan 8.270 nan 0.000 0.440 54 V N 0.346 120.266 119.914 0.011 0.000 2.427 54 V HA -0.170 3.954 4.120 0.007 0.000 0.248 54 V C 2.246 178.348 176.094 0.013 0.000 1.051 54 V CA 1.827 64.132 62.300 0.009 0.000 1.048 54 V CB -0.443 31.386 31.823 0.009 0.000 0.666 54 V HN 0.459 nan 8.190 nan 0.000 0.456 55 A N -0.345 122.488 122.820 0.020 0.000 1.902 55 A HA -0.048 4.276 4.320 0.007 0.000 0.217 55 A C 1.534 179.129 177.584 0.018 0.000 1.181 55 A CA 1.192 53.243 52.037 0.022 0.000 0.623 55 A CB -0.463 18.558 19.000 0.035 0.000 0.818 55 A HN 0.312 nan 8.150 nan 0.000 0.443 59 A N 0.052 122.905 122.820 0.055 0.000 1.933 59 A HA 0.119 4.443 4.320 0.007 0.000 0.218 59 A C 2.009 179.622 177.584 0.049 0.000 1.175 59 A CA 1.924 53.988 52.037 0.045 0.000 0.628 59 A CB -0.542 18.467 19.000 0.015 0.000 0.814 59 A HN 1.243 nan 8.150 nan 0.000 0.444 60 L N 0.181 121.431 121.223 0.044 0.000 2.093 60 L HA -0.104 4.240 4.340 0.007 0.000 0.208 60 L C 1.969 178.884 176.870 0.075 0.000 1.085 60 L CA 2.095 56.959 54.840 0.040 0.000 0.755 60 L CB -0.684 41.384 42.059 0.015 0.000 0.904 60 L HN 0.410 nan 8.230 nan 0.000 0.435 61 N N 0.190 118.950 118.700 0.099 0.000 2.058 61 N HA -0.226 4.518 4.740 0.007 0.000 0.191 61 N C 2.017 177.661 175.510 0.224 0.000 1.037 61 N CA 1.959 55.107 53.050 0.163 0.000 0.848 61 N CB -0.194 38.396 38.487 0.171 0.000 1.021 61 N HN 0.533 nan 8.380 nan 0.000 0.422 62 I N 0.657 121.351 120.570 0.207 0.000 2.493 62 I HA -0.190 3.984 4.170 0.007 0.000 0.254 62 I C 1.375 177.463 176.117 -0.048 0.000 1.160 62 I CA 1.002 62.286 61.300 -0.027 0.000 1.445 62 I CB -0.119 37.803 38.000 -0.131 0.000 1.086 62 I HN 0.090 nan 8.210 nan 0.000 0.433 63 T N -1.043 113.522 114.554 0.018 0.000 2.951 63 T HA -0.195 4.159 4.350 0.007 0.000 0.268 63 T C 1.632 176.342 174.700 0.017 0.000 1.073 63 T CA 1.265 63.364 62.100 -0.001 0.000 1.134 63 T CB -0.275 68.600 68.868 0.011 0.000 0.884 63 T HN 0.500 nan 8.240 nan 0.000 0.479 64 H N 1.424 120.471 119.070 -0.038 0.000 2.395 64 H HA -0.005 4.554 4.556 0.006 0.000 0.299 64 H C 1.762 177.065 175.328 -0.043 0.000 1.070 64 H CA 1.336 57.351 56.048 -0.055 0.000 1.356 64 H CB -0.014 29.742 29.762 -0.009 0.000 1.401 64 H HN 0.174 nan 8.280 nan 0.000 0.524 65 D N 0.113 120.508 120.400 -0.007 0.000 2.137 65 D HA -0.099 4.545 4.640 0.007 0.000 0.202 65 D C 2.362 178.617 176.300 -0.076 0.000 0.970 65 D CA 0.743 54.721 54.000 -0.036 0.000 0.837 65 D CB -0.192 40.597 40.800 -0.017 0.000 0.981 65 D HN 0.382 nan 8.370 nan 0.000 0.475 66 L N 0.554 121.716 121.223 -0.102 0.000 2.127 66 L HA -0.133 4.211 4.340 0.007 0.000 0.211 66 L C 2.541 179.360 176.870 -0.085 0.000 1.089 66 L CA 0.595 55.379 54.840 -0.094 0.000 0.757 66 L CB -0.277 41.724 42.059 -0.096 0.000 0.899 66 L HN 0.044 nan 8.230 nan 0.000 0.434 67 L N -1.335 119.812 121.223 -0.127 0.000 2.093 67 L HA -0.210 4.134 4.340 0.007 0.000 0.208 67 L C 2.723 179.509 176.870 -0.139 0.000 1.085 67 L CA 0.871 55.621 54.840 -0.151 0.000 0.755 67 L CB -0.631 41.297 42.059 -0.218 0.000 0.904 67 L HN 0.365 nan 8.230 nan 0.000 0.435 68 H N 0.153 119.130 119.070 -0.156 0.000 2.357 68 H HA -0.052 4.508 4.556 0.007 0.000 0.301 68 H C 2.395 177.670 175.328 -0.090 0.000 1.082 68 H CA 1.226 57.192 56.048 -0.136 0.000 1.342 68 H CB 0.059 29.717 29.762 -0.173 0.000 1.389 68 H HN 0.224 nan 8.280 nan 0.000 0.511 69 R N 0.498 121.024 120.500 0.044 0.000 2.120 69 R HA -0.084 4.260 4.340 0.007 0.000 0.234 69 R C 2.328 178.625 176.300 -0.005 0.000 1.123 69 R CA 0.731 56.833 56.100 0.004 0.000 0.975 69 R CB 0.093 30.380 30.300 -0.021 0.000 0.866 69 R HN 0.088 nan 8.270 nan 0.000 0.446 70 K N 1.283 121.674 120.400 -0.015 0.000 2.148 70 K HA -0.168 4.156 4.320 0.007 0.000 0.204 70 K C 1.574 178.169 176.600 -0.009 0.000 1.050 70 K CA 1.403 57.678 56.287 -0.020 0.000 0.942 70 K CB 0.166 32.645 32.500 -0.034 0.000 0.724 70 K HN 0.198 nan 8.250 nan 0.000 0.446 71 E N 0.213 120.416 120.200 0.006 0.000 2.072 71 E HA -0.131 4.223 4.350 0.007 0.000 0.190 71 E C 2.184 178.793 176.600 0.016 0.000 0.982 71 E CA 0.610 57.021 56.400 0.019 0.000 0.803 71 E CB 0.061 29.796 29.700 0.060 0.000 0.755 71 E HN 0.181 nan 8.360 nan 0.000 0.453 72 R N 0.533 121.042 120.500 0.015 0.000 2.092 72 R HA -0.149 4.195 4.340 0.007 0.000 0.231 72 R C 2.380 178.677 176.300 -0.004 0.000 1.119 72 R CA 0.980 57.081 56.100 0.000 0.000 0.970 72 R CB -0.244 30.052 30.300 -0.008 0.000 0.864 72 R HN 0.196 nan 8.270 nan 0.000 0.440 73 L N 1.462 122.682 121.223 -0.005 0.000 2.046 73 L HA -0.153 4.191 4.340 0.007 0.000 0.208 73 L C 1.421 178.287 176.870 -0.007 0.000 1.077 73 L CA 1.983 56.818 54.840 -0.008 0.000 0.747 73 L CB -0.384 41.668 42.059 -0.011 0.000 0.896 73 L HN 0.125 nan 8.230 nan 0.000 0.432 74 D N -0.980 119.417 120.400 -0.005 0.000 2.219 74 D HA -0.169 4.475 4.640 0.007 0.000 0.205 74 D C 2.178 178.476 176.300 -0.003 0.000 0.970 74 D CA 0.927 54.924 54.000 -0.005 0.000 0.851 74 D CB 0.058 40.855 40.800 -0.005 0.000 0.943 74 D HN 0.541 nan 8.370 nan 0.000 0.488 75 Q N 0.239 120.037 119.800 -0.002 0.000 1.994 75 Q HA -0.071 4.273 4.340 0.007 0.000 0.198 75 Q C 2.063 178.061 176.000 -0.004 0.000 0.976 75 Q CA 0.798 56.600 55.803 -0.002 0.000 0.828 75 Q CB -0.019 28.717 28.738 -0.002 0.000 0.894 75 Q HN 0.353 nan 8.270 nan 0.000 0.432 76 E N 0.409 120.606 120.200 -0.005 0.000 2.118 76 E HA -0.195 4.159 4.350 0.007 0.000 0.195 76 E C 2.071 178.668 176.600 -0.005 0.000 0.992 76 E CA 1.181 57.578 56.400 -0.006 0.000 0.804 76 E CB -0.128 29.568 29.700 -0.007 0.000 0.741 76 E HN 0.113 nan 8.360 nan 0.000 0.458 77 S N 0.136 115.833 115.700 -0.005 0.000 2.383 77 S HA -0.152 4.322 4.470 0.007 0.000 0.227 77 S C 2.098 176.696 174.600 -0.004 0.000 1.026 77 S CA 1.425 59.622 58.200 -0.005 0.000 0.981 77 S CB -0.128 63.069 63.200 -0.006 0.000 0.818 77 S HN 0.177 nan 8.310 nan 0.000 0.472 78 S N -0.070 115.627 115.700 -0.004 0.000 2.428 78 S HA 0.036 4.510 4.470 0.007 0.000 0.230 78 S C 2.036 176.635 174.600 -0.003 0.000 1.014 78 S CA 1.341 59.539 58.200 -0.003 0.000 0.957 78 S CB -0.449 62.749 63.200 -0.003 0.000 0.784 78 S HN 0.564 nan 8.310 nan 0.000 0.499 79 S N 0.554 116.251 115.700 -0.003 0.000 2.357 79 S HA -0.048 4.426 4.470 0.007 0.000 0.221 79 S C 1.985 176.583 174.600 -0.003 0.000 1.031 79 S CA 1.594 59.792 58.200 -0.003 0.000 0.982 79 S CB -0.675 62.523 63.200 -0.004 0.000 0.853 79 S HN 0.659 nan 8.310 nan 0.000 0.458 80 T N 2.067 116.619 114.554 -0.004 0.000 2.652 80 T HA -0.154 4.199 4.350 0.007 0.000 0.267 80 T C 1.894 176.592 174.700 -0.003 0.000 1.039 80 T CA 1.349 63.447 62.100 -0.004 0.000 1.153 80 T CB -0.312 68.554 68.868 -0.004 0.000 0.863 80 T HN 0.326 nan 8.240 nan 0.000 0.428 81 R N 0.822 121.320 120.500 -0.003 0.000 2.117 81 R HA -0.162 4.182 4.340 0.007 0.000 0.243 81 R C 2.148 178.447 176.300 -0.003 0.000 1.143 81 R CA 1.477 57.575 56.100 -0.003 0.000 0.968 81 R CB -0.097 30.201 30.300 -0.003 0.000 0.863 81 R HN 0.317 nan 8.270 nan 0.000 0.444 82 E N 0.122 120.320 120.200 -0.003 0.000 2.112 82 E HA -0.160 4.194 4.350 0.007 0.000 0.190 82 E C 1.951 178.549 176.600 -0.002 0.000 0.979 82 E CA 0.772 57.170 56.400 -0.002 0.000 0.814 82 E CB -0.152 29.546 29.700 -0.002 0.000 0.762 82 E HN 0.369 nan 8.360 nan 0.000 0.460 83 R N 0.652 121.150 120.500 -0.002 0.000 2.090 83 R HA -0.060 4.284 4.340 0.007 0.000 0.228 83 R C 2.221 178.519 176.300 -0.002 0.000 1.110 83 R CA 0.943 57.042 56.100 -0.002 0.000 0.973 83 R CB -0.053 30.246 30.300 -0.003 0.000 0.869 83 R HN -0.048 nan 8.270 nan 0.000 0.440 84 V N 1.062 120.975 119.914 -0.002 0.000 2.407 84 V HA -0.209 3.915 4.120 0.007 0.000 0.248 84 V C 2.518 178.611 176.094 -0.002 0.000 1.055 84 V CA 2.116 64.415 62.300 -0.002 0.000 1.049 84 V CB -0.600 31.221 31.823 -0.002 0.000 0.662 84 V HN 0.395 nan 8.190 nan 0.000 0.455 85 R N 0.112 120.611 120.500 -0.002 0.000 2.092 85 R HA -0.196 4.148 4.340 0.007 0.000 0.231 85 R C 2.341 178.640 176.300 -0.002 0.000 1.119 85 R CA 1.850 57.949 56.100 -0.002 0.000 0.970 85 R CB -0.185 30.114 30.300 -0.002 0.000 0.864 85 R HN 0.696 nan 8.270 nan 0.000 0.440 86 E N 0.237 120.436 120.200 -0.002 0.000 2.107 86 E HA -0.167 4.187 4.350 0.007 0.000 0.191 86 E C 1.886 178.485 176.600 -0.001 0.000 0.982 86 E CA 0.925 57.324 56.400 -0.002 0.000 0.809 86 E CB 0.008 29.707 29.700 -0.002 0.000 0.756 86 E HN 0.391 nan 8.360 nan 0.000 0.459 87 L N 0.493 121.715 121.223 -0.002 0.000 2.072 87 L HA -0.110 4.234 4.340 0.007 0.000 0.205 87 L C 2.514 179.384 176.870 -0.001 0.000 1.079 87 L CA 0.643 55.483 54.840 -0.002 0.000 0.752 87 L CB -0.196 41.862 42.059 -0.002 0.000 0.906 87 L HN 0.239 nan 8.230 nan 0.000 0.436 88 L N -0.456 120.767 121.223 -0.001 0.000 2.201 88 L HA -0.216 4.128 4.340 0.007 0.000 0.212 88 L C 2.026 178.895 176.870 -0.001 0.000 1.105 88 L CA 1.092 55.931 54.840 -0.001 0.000 0.775 88 L CB -0.446 41.612 42.059 -0.001 0.000 0.913 88 L HN 0.299 nan 8.230 nan 0.000 0.440 89 D N 0.093 120.492 120.400 -0.001 0.000 2.178 89 D HA -0.154 4.490 4.640 0.007 0.000 0.202 89 D C 2.309 178.608 176.300 -0.001 0.000 0.974 89 D CA 1.032 55.031 54.000 -0.001 0.000 0.841 89 D CB 0.223 41.022 40.800 -0.001 0.000 0.953 89 D HN 0.107 nan 8.370 nan 0.000 0.478 90 R N -0.451 120.049 120.500 -0.001 0.000 2.115 90 R HA -0.002 4.342 4.340 0.007 0.000 0.226 90 R C 2.266 178.565 176.300 -0.001 0.000 1.100 90 R CA 0.541 56.641 56.100 -0.001 0.000 0.980 90 R CB -0.054 30.245 30.300 -0.001 0.000 0.875 90 R HN 0.147 nan 8.270 nan 0.000 0.445 91 V N 1.358 121.271 119.914 -0.001 0.000 2.295 91 V HA -0.255 3.869 4.120 0.007 0.000 0.246 91 V C 1.832 177.925 176.094 -0.001 0.000 1.049 91 V CA 2.158 64.458 62.300 -0.001 0.000 1.024 91 V CB -0.472 31.350 31.823 -0.001 0.000 0.648 91 V HN 0.287 nan 8.190 nan 0.000 0.447 92 D N -0.098 120.302 120.400 -0.001 0.000 2.106 92 D HA -0.209 4.435 4.640 0.007 0.000 0.191 92 D C 2.379 178.678 176.300 -0.001 0.000 0.997 92 D CA 1.667 55.666 54.000 -0.001 0.000 0.834 92 D CB -0.091 40.708 40.800 -0.001 0.000 0.956 92 D HN 0.304 nan 8.370 nan 0.000 0.448 93 R N -0.083 120.416 120.500 -0.001 0.000 2.083 93 R HA -0.060 4.284 4.340 0.007 0.000 0.237 93 R C 2.443 178.743 176.300 -0.001 0.000 1.137 93 R CA 1.290 57.389 56.100 -0.001 0.000 0.951 93 R CB -0.486 29.814 30.300 -0.001 0.000 0.851 93 R HN 0.190 nan 8.270 nan 0.000 0.434 94 A N 0.917 123.737 122.820 -0.001 0.000 2.032 94 A HA -0.143 4.181 4.320 0.007 0.000 0.221 94 A C 2.066 179.649 177.584 -0.001 0.000 1.165 94 A CA 1.287 53.323 52.037 -0.001 0.000 0.645 94 A CB -0.428 18.572 19.000 -0.001 0.000 0.807 94 A HN 0.220 nan 8.150 nan 0.000 0.453 95 L N -1.538 119.684 121.223 -0.001 0.000 2.375 95 L HA 0.031 4.375 4.340 0.007 0.000 0.215 95 L C 2.713 179.582 176.870 -0.001 0.000 1.108 95 L CA 0.609 55.449 54.840 -0.001 0.000 0.830 95 L CB -0.211 41.848 42.059 -0.001 0.000 0.959 95 L HN 0.389 nan 8.230 nan 0.000 0.457 96 A N -0.454 122.366 122.820 -0.001 0.000 2.206 96 A HA 0.030 4.354 4.320 0.007 0.000 0.211 96 A C 0.652 178.236 177.584 -0.001 0.000 1.158 96 A CA 0.684 52.720 52.037 -0.001 0.000 0.761 96 A CB -0.259 18.741 19.000 -0.001 0.000 0.801 96 A HN 0.413 nan 8.150 nan 0.000 0.473 97 N N 0.000 118.700 118.700 -0.001 0.000 1.763 97 N HA 0.000 4.744 4.740 0.007 0.000 0.220 97 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 97 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 97 N HN 0.000 nan 8.380 nan 0.000 0.667