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 1vr4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIVTTTSGIQ GKEIIEYIDI VNGEAIMGAX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE ESKLKEARDI AMDEMKELAK QKGANAIVGV DVDYEVVRDG MLMVAVSGTA DATA SEQUENCE VRI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 I N 5.099 125.661 120.570 -0.014 0.000 2.517 2 I HA 0.213 4.383 4.170 0.000 0.000 0.285 2 I C -0.410 175.700 176.117 -0.011 0.000 1.106 2 I CA -0.211 61.082 61.300 -0.012 0.000 1.402 2 I CB 0.664 38.656 38.000 -0.014 0.000 1.399 2 I HN 0.351 nan 8.210 nan 0.000 0.535 3 V N 5.407 125.317 119.914 -0.007 0.000 2.448 3 V HA 0.554 4.674 4.120 0.000 0.000 0.295 3 V C -0.002 176.091 176.094 -0.001 0.000 1.025 3 V CA -0.408 61.889 62.300 -0.005 0.000 0.859 3 V CB 1.742 33.562 31.823 -0.005 0.000 0.988 3 V HN 0.780 nan 8.190 nan 0.000 0.431 4 T N 1.485 116.039 114.554 0.001 0.000 2.923 4 T HA 0.354 4.704 4.350 0.000 0.000 0.311 4 T C 0.859 175.564 174.700 0.008 0.000 1.183 4 T CA 0.329 62.431 62.100 0.005 0.000 1.020 4 T CB 1.937 70.808 68.868 0.004 0.000 1.165 4 T HN 0.892 nan 8.240 nan 0.000 0.482 5 T N 0.130 114.690 114.554 0.010 0.000 3.088 5 T HA 0.145 4.495 4.350 0.000 0.000 0.259 5 T C 1.218 175.927 174.700 0.016 0.000 1.122 5 T CA 0.782 62.889 62.100 0.013 0.000 1.095 5 T CB -0.677 68.200 68.868 0.015 0.000 0.930 5 T HN 0.825 nan 8.240 nan 0.000 0.508 6 T N 0.067 114.630 114.554 0.015 0.000 2.766 6 T HA 0.350 4.700 4.350 0.000 0.000 0.295 6 T C 0.348 175.062 174.700 0.025 0.000 1.024 6 T CA -0.692 61.419 62.100 0.018 0.000 1.018 6 T CB 0.983 69.860 68.868 0.015 0.000 1.002 6 T HN 0.032 nan 8.240 nan 0.000 0.532 7 S N 0.964 116.682 115.700 0.030 0.000 2.560 7 S HA 0.627 5.097 4.470 0.000 0.000 0.227 7 S C 0.243 174.875 174.600 0.054 0.000 1.280 7 S CA -0.294 57.934 58.200 0.046 0.000 1.260 7 S CB -0.317 62.908 63.200 0.042 0.000 1.002 7 S HN 1.264 nan 8.310 nan 0.000 0.509 8 G N 1.326 110.150 108.800 0.040 0.000 2.351 8 G HA2 0.289 4.249 3.960 0.000 0.000 0.296 8 G HA3 0.289 4.249 3.960 0.000 0.000 0.296 8 G C -1.476 173.431 174.900 0.011 0.000 1.685 8 G CA -0.904 44.215 45.100 0.031 0.000 0.936 8 G HN 0.234 nan 8.290 nan 0.000 0.714 9 I N 0.910 121.480 120.570 0.000 0.000 2.603 9 I HA 0.444 4.614 4.170 0.000 0.000 0.300 9 I C -0.377 175.738 176.117 -0.004 0.000 1.017 9 I CA -0.944 60.352 61.300 -0.006 0.000 1.098 9 I CB 2.159 40.147 38.000 -0.019 0.000 1.279 9 I HN 0.359 nan 8.210 nan 0.000 0.437 10 Q N 2.992 122.790 119.800 -0.003 0.000 2.398 10 Q HA 0.359 4.699 4.340 0.000 0.000 0.251 10 Q C 0.634 176.632 176.000 -0.003 0.000 0.999 10 Q CA -0.098 55.704 55.803 -0.001 0.000 0.874 10 Q CB 1.692 30.431 28.738 0.001 0.000 1.215 10 Q HN 1.068 nan 8.270 nan 0.000 0.470 11 G N 3.060 111.858 108.800 -0.003 0.000 2.132 11 G HA2 -0.262 3.698 3.960 0.000 0.000 0.234 11 G HA3 -0.262 3.698 3.960 0.000 0.000 0.234 11 G C -0.005 174.890 174.900 -0.008 0.000 0.989 11 G CA -0.097 45.001 45.100 -0.004 0.000 0.676 11 G HN 0.445 nan 8.290 nan 0.000 0.522 12 K N 0.883 121.276 120.400 -0.011 0.000 2.762 12 K HA 0.362 4.682 4.320 0.000 0.000 0.272 12 K C 0.112 176.697 176.600 -0.025 0.000 1.093 12 K CA -0.418 55.857 56.287 -0.019 0.000 1.048 12 K CB 0.918 33.404 32.500 -0.024 0.000 1.304 12 K HN 0.578 nan 8.250 nan 0.000 0.511 13 E N 3.431 123.617 120.200 -0.022 0.000 2.442 13 E HA 0.048 4.398 4.350 0.000 0.000 0.262 13 E C -0.356 176.208 176.600 -0.061 0.000 1.004 13 E CA -0.052 56.332 56.400 -0.026 0.000 0.928 13 E CB 0.778 30.471 29.700 -0.011 0.000 0.937 13 E HN 0.353 nan 8.360 nan 0.000 0.446 14 I N 3.803 124.317 120.570 -0.093 0.000 2.395 14 I HA 0.063 4.233 4.170 0.000 0.000 0.289 14 I C 1.103 177.126 176.117 -0.157 0.000 1.023 14 I CA -0.294 60.878 61.300 -0.214 0.000 1.350 14 I CB 0.713 38.436 38.000 -0.462 0.000 1.409 14 I HN 0.676 nan 8.210 nan 0.000 0.507 15 I N 1.634 122.116 120.570 -0.147 0.000 4.187 15 I HA 0.402 4.572 4.170 0.000 0.000 0.326 15 I C 0.447 176.534 176.117 -0.050 0.000 1.302 15 I CA 0.081 61.342 61.300 -0.065 0.000 1.196 15 I CB 0.475 38.451 38.000 -0.041 0.000 1.095 15 I HN 0.549 nan 8.210 nan 0.000 0.411 16 E N 0.827 120.955 120.200 -0.120 0.000 2.290 16 E HA 0.371 4.721 4.350 0.000 0.000 0.274 16 E C -1.864 174.649 176.600 -0.145 0.000 0.889 16 E CA -0.716 55.654 56.400 -0.051 0.000 0.760 16 E CB 1.665 31.352 29.700 -0.021 0.000 1.206 16 E HN 0.179 nan 8.360 nan 0.000 0.419 17 Y N 4.834 125.133 120.300 -0.002 0.000 2.504 17 Y HA 0.296 4.846 4.550 -0.000 0.000 0.339 17 Y C 0.899 176.797 175.900 -0.003 0.000 0.974 17 Y CA -0.369 57.730 58.100 -0.003 0.000 1.232 17 Y CB 0.546 39.004 38.460 -0.003 0.000 1.108 17 Y HN 0.588 nan 8.280 nan 0.000 0.509 18 I N 0.954 121.578 120.570 0.089 0.000 2.193 18 I HA -0.115 4.055 4.170 0.000 0.000 0.240 18 I C 0.505 176.656 176.117 0.057 0.000 1.084 18 I CA 1.515 62.848 61.300 0.054 0.000 1.365 18 I CB 0.275 38.286 38.000 0.018 0.000 1.064 18 I HN 0.520 nan 8.210 nan 0.000 0.410 19 D N -1.613 118.822 120.400 0.058 0.000 2.798 19 D HA 0.339 4.979 4.640 0.000 0.000 0.265 19 D C -1.223 175.103 176.300 0.042 0.000 1.223 19 D CA -0.564 53.462 54.000 0.043 0.000 0.743 19 D CB 1.312 42.127 40.800 0.025 0.000 1.276 19 D HN -0.169 nan 8.370 nan 0.000 0.421 20 I N 1.420 122.008 120.570 0.030 0.000 2.474 20 I HA 0.318 4.488 4.170 0.000 0.000 0.287 20 I C 0.479 176.603 176.117 0.013 0.000 1.048 20 I CA -0.489 60.825 61.300 0.023 0.000 1.383 20 I CB 1.100 39.109 38.000 0.015 0.000 1.412 20 I HN 0.179 nan 8.210 nan 0.000 0.531 21 V N 3.660 123.580 119.914 0.009 0.000 2.960 21 V HA 0.679 4.799 4.120 0.000 0.000 0.315 21 V C -0.638 175.453 176.094 -0.005 0.000 1.087 21 V CA -0.727 61.575 62.300 0.002 0.000 0.982 21 V CB 2.150 33.974 31.823 0.001 0.000 1.039 21 V HN 0.745 nan 8.190 nan 0.000 0.437 22 N N 0.402 119.096 118.700 -0.009 0.000 2.396 22 N HA 0.738 5.478 4.740 0.000 0.000 0.275 22 N C -0.749 174.749 175.510 -0.019 0.000 1.218 22 N CA -0.135 52.905 53.050 -0.017 0.000 0.812 22 N CB 2.697 41.174 38.487 -0.016 0.000 1.592 22 N HN 1.254 nan 8.380 nan 0.000 0.480 23 G N 0.066 108.850 108.800 -0.028 0.000 2.659 23 G HA2 0.565 4.526 3.960 0.000 0.000 0.296 23 G HA3 0.565 4.526 3.960 0.000 0.000 0.296 23 G C -1.530 173.348 174.900 -0.038 0.000 1.369 23 G CA -0.455 44.629 45.100 -0.028 0.000 0.937 23 G HN 0.542 nan 8.290 nan 0.000 0.485 24 E N -0.187 119.995 120.200 -0.031 0.000 2.390 24 E HA 0.701 5.051 4.350 0.000 0.000 0.277 24 E C -1.475 175.110 176.600 -0.024 0.000 0.939 24 E CA -1.183 55.196 56.400 -0.035 0.000 0.769 24 E CB 2.100 31.781 29.700 -0.031 0.000 1.251 24 E HN 1.135 nan 8.360 nan 0.000 0.450 25 A N 2.354 125.160 122.820 -0.024 0.000 2.449 25 A HA 0.710 5.030 4.320 0.000 0.000 0.302 25 A C -1.436 176.147 177.584 -0.002 0.000 1.048 25 A CA -0.714 51.318 52.037 -0.010 0.000 0.708 25 A CB 1.088 20.084 19.000 -0.006 0.000 1.274 25 A HN 0.452 nan 8.150 nan 0.000 0.410 26 I N 1.956 122.529 120.570 0.004 0.000 2.465 26 I HA 0.637 4.807 4.170 0.000 0.000 0.291 26 I C -0.104 176.022 176.117 0.015 0.000 1.014 26 I CA -0.207 61.099 61.300 0.010 0.000 1.093 26 I CB 1.974 39.977 38.000 0.006 0.000 1.267 26 I HN 0.836 nan 8.210 nan 0.000 0.431 27 M N 5.341 124.954 119.600 0.021 0.000 2.572 27 M HA 0.987 5.467 4.480 0.000 0.000 0.299 27 M C -0.419 175.893 176.300 0.019 0.000 1.205 27 M CA -0.141 55.172 55.300 0.021 0.000 0.876 27 M CB 2.517 35.135 32.600 0.029 0.000 1.728 27 M HN 0.731 nan 8.290 nan 0.000 0.458 28 G N 1.322 110.131 108.800 0.015 0.000 2.841 28 G HA2 0.553 4.513 3.960 0.000 0.000 0.684 28 G HA3 0.553 4.513 3.960 0.000 0.000 0.684 28 G C -0.852 174.054 174.900 0.010 0.000 1.273 28 G CA -0.385 44.722 45.100 0.013 0.000 0.811 28 G HN 2.755 nan 8.290 nan 0.000 0.631 52 S N 0.778 116.484 115.700 0.009 0.000 2.436 52 S HA 0.028 4.498 4.470 0.000 0.000 0.228 52 S C 1.678 176.288 174.600 0.016 0.000 1.014 52 S CA 0.555 58.762 58.200 0.012 0.000 0.950 52 S CB 0.067 63.272 63.200 0.008 0.000 0.784 52 S HN 0.014 nan 8.310 nan 0.000 0.504 53 K N 1.088 121.498 120.400 0.017 0.000 2.296 53 K HA 0.259 4.579 4.320 0.000 0.000 0.200 53 K C 1.946 178.565 176.600 0.031 0.000 1.048 53 K CA 0.344 56.643 56.287 0.020 0.000 0.966 53 K CB -0.645 31.865 32.500 0.017 0.000 0.754 53 K HN 0.406 nan 8.250 nan 0.000 0.466 54 L N 1.239 122.484 121.223 0.037 0.000 2.027 54 L HA -0.137 4.204 4.340 0.000 0.000 0.206 54 L C 2.541 179.454 176.870 0.072 0.000 1.074 54 L CA 1.389 56.267 54.840 0.063 0.000 0.745 54 L CB -0.108 41.984 42.059 0.054 0.000 0.898 54 L HN 0.013 nan 8.230 nan 0.000 0.433 55 K N 0.226 120.656 120.400 0.051 0.000 2.057 55 K HA -0.230 4.090 4.320 0.000 0.000 0.207 55 K C 1.908 178.530 176.600 0.035 0.000 1.049 55 K CA 1.765 58.079 56.287 0.045 0.000 0.931 55 K CB -0.088 32.431 32.500 0.031 0.000 0.714 55 K HN 0.453 nan 8.250 nan 0.000 0.440 56 E N -0.089 120.128 120.200 0.028 0.000 2.058 56 E HA -0.190 4.160 4.350 0.000 0.000 0.194 56 E C 1.957 178.570 176.600 0.021 0.000 0.997 56 E CA 1.406 57.819 56.400 0.021 0.000 0.801 56 E CB -0.151 29.560 29.700 0.017 0.000 0.746 56 E HN 0.349 nan 8.360 nan 0.000 0.450 57 A N 1.198 124.035 122.820 0.028 0.000 1.883 57 A HA -0.255 4.065 4.320 0.000 0.000 0.217 57 A C 2.099 179.692 177.584 0.016 0.000 1.186 57 A CA 1.800 53.852 52.037 0.025 0.000 0.624 57 A CB -0.527 18.497 19.000 0.040 0.000 0.822 57 A HN 0.088 nan 8.150 nan 0.000 0.444 58 R N -0.511 120.008 120.500 0.030 0.000 2.091 58 R HA -0.165 4.175 4.340 0.000 0.000 0.238 58 R C 1.596 177.898 176.300 0.002 0.000 1.136 58 R CA 1.814 57.922 56.100 0.014 0.000 0.959 58 R CB -0.294 30.036 30.300 0.051 0.000 0.856 58 R HN 0.537 nan 8.270 nan 0.000 0.437 59 D N 0.263 120.669 120.400 0.011 0.000 2.097 59 D HA -0.168 4.472 4.640 0.000 0.000 0.195 59 D C 1.926 178.225 176.300 -0.000 0.000 0.989 59 D CA 1.348 55.351 54.000 0.006 0.000 0.827 59 D CB -0.235 40.570 40.800 0.009 0.000 0.966 59 D HN 0.288 nan 8.370 nan 0.000 0.456 60 I N 1.498 122.068 120.570 0.000 0.000 2.163 60 I HA -0.291 3.879 4.170 0.000 0.000 0.243 60 I C 2.566 178.677 176.117 -0.010 0.000 1.085 60 I CA 1.248 62.546 61.300 -0.003 0.000 1.347 60 I CB -0.295 37.705 38.000 -0.001 0.000 1.044 60 I HN -0.078 nan 8.210 nan 0.000 0.408 61 A N 0.676 123.486 122.820 -0.017 0.000 1.883 61 A HA -0.243 4.077 4.320 0.000 0.000 0.217 61 A C 2.400 179.968 177.584 -0.026 0.000 1.186 61 A CA 1.789 53.809 52.037 -0.028 0.000 0.624 61 A CB -0.545 18.424 19.000 -0.051 0.000 0.822 61 A HN 0.309 nan 8.150 nan 0.000 0.444 62 M N -0.381 119.206 119.600 -0.023 0.000 2.086 62 M HA -0.139 4.341 4.480 0.000 0.000 0.261 62 M C 1.562 177.855 176.300 -0.012 0.000 1.067 62 M CA 1.605 56.894 55.300 -0.018 0.000 1.116 62 M CB -1.369 31.224 32.600 -0.012 0.000 1.348 62 M HN 0.366 nan 8.290 nan 0.000 0.407 63 D N 0.316 120.710 120.400 -0.009 0.000 2.117 63 D HA -0.141 4.499 4.640 0.000 0.000 0.197 63 D C 1.949 178.245 176.300 -0.008 0.000 0.987 63 D CA 1.110 55.106 54.000 -0.007 0.000 0.829 63 D CB -0.268 40.530 40.800 -0.004 0.000 0.961 63 D HN 0.466 nan 8.370 nan 0.000 0.460 64 E N 0.022 120.216 120.200 -0.009 0.000 2.077 64 E HA -0.156 4.194 4.350 0.000 0.000 0.193 64 E C 2.077 178.671 176.600 -0.010 0.000 0.989 64 E CA 0.572 56.966 56.400 -0.010 0.000 0.800 64 E CB -0.119 29.575 29.700 -0.011 0.000 0.746 64 E HN 0.269 nan 8.360 nan 0.000 0.452 65 M N 0.973 120.565 119.600 -0.013 0.000 2.132 65 M HA -0.183 4.297 4.480 0.000 0.000 0.263 65 M C 1.899 178.194 176.300 -0.009 0.000 1.065 65 M CA 1.606 56.899 55.300 -0.012 0.000 1.122 65 M CB 0.118 32.708 32.600 -0.016 0.000 1.365 65 M HN -0.152 nan 8.290 nan 0.000 0.411 66 K N 0.096 120.491 120.400 -0.009 0.000 2.057 66 K HA -0.219 4.101 4.320 0.000 0.000 0.207 66 K C 1.983 178.579 176.600 -0.007 0.000 1.049 66 K CA 1.886 58.169 56.287 -0.008 0.000 0.931 66 K CB -0.269 32.227 32.500 -0.007 0.000 0.714 66 K HN 0.517 nan 8.250 nan 0.000 0.440 67 E N 0.984 121.180 120.200 -0.007 0.000 2.058 67 E HA -0.201 4.149 4.350 0.000 0.000 0.194 67 E C 2.001 178.598 176.600 -0.005 0.000 0.997 67 E CA 1.008 57.405 56.400 -0.006 0.000 0.801 67 E CB 0.041 29.738 29.700 -0.005 0.000 0.746 67 E HN 0.225 nan 8.360 nan 0.000 0.450 68 L N 0.155 121.375 121.223 -0.005 0.000 2.027 68 L HA -0.159 4.181 4.340 0.000 0.000 0.206 68 L C 2.686 179.554 176.870 -0.004 0.000 1.074 68 L CA 0.969 55.806 54.840 -0.004 0.000 0.745 68 L CB -0.530 41.526 42.059 -0.004 0.000 0.898 68 L HN 0.217 nan 8.230 nan 0.000 0.433 69 A N 0.252 123.069 122.820 -0.005 0.000 1.892 69 A HA -0.308 4.012 4.320 0.000 0.000 0.218 69 A C 2.296 179.876 177.584 -0.007 0.000 1.188 69 A CA 2.313 54.346 52.037 -0.005 0.000 0.631 69 A CB -0.489 18.507 19.000 -0.007 0.000 0.822 69 A HN 0.239 nan 8.150 nan 0.000 0.447 70 K N -0.383 120.013 120.400 -0.007 0.000 2.097 70 K HA -0.126 4.194 4.320 0.000 0.000 0.206 70 K C 2.216 178.812 176.600 -0.006 0.000 1.049 70 K CA 1.753 58.035 56.287 -0.008 0.000 0.933 70 K CB -0.225 32.271 32.500 -0.007 0.000 0.717 70 K HN 0.635 nan 8.250 nan 0.000 0.442 71 Q N -0.356 119.441 119.800 -0.005 0.000 2.230 71 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 71 Q C 1.323 177.321 176.000 -0.003 0.000 0.963 71 Q CA 1.009 56.810 55.803 -0.004 0.000 0.866 71 Q CB 0.152 28.888 28.738 -0.003 0.000 0.931 71 Q HN 0.211 nan 8.270 nan 0.000 0.452 72 K N -0.760 119.639 120.400 -0.003 0.000 2.487 72 K HA 0.028 4.348 4.320 0.000 0.000 0.192 72 K C 0.727 177.325 176.600 -0.003 0.000 1.027 72 K CA 0.498 56.785 56.287 -0.001 0.000 1.054 72 K CB 0.466 32.967 32.500 0.001 0.000 0.824 72 K HN 0.329 nan 8.250 nan 0.000 0.510 73 G N 0.766 109.563 108.800 -0.006 0.000 2.141 73 G HA2 -0.272 3.688 3.960 0.000 0.000 0.242 73 G HA3 -0.272 3.688 3.960 0.000 0.000 0.242 73 G C 0.091 174.981 174.900 -0.015 0.000 0.982 73 G CA 0.074 45.168 45.100 -0.009 0.000 0.662 73 G HN 0.430 nan 8.290 nan 0.000 0.527 74 A N 0.085 122.895 122.820 -0.016 0.000 2.322 74 A HA 0.691 5.011 4.320 0.000 0.000 0.269 74 A C 0.919 178.489 177.584 -0.025 0.000 1.094 74 A CA 0.497 52.520 52.037 -0.024 0.000 0.807 74 A CB 0.452 19.440 19.000 -0.021 0.000 1.047 74 A HN 1.163 nan 8.150 nan 0.000 0.487 75 N N -0.589 118.092 118.700 -0.033 0.000 2.194 75 N HA 0.474 5.215 4.740 0.000 0.000 0.231 75 N C -0.505 174.986 175.510 -0.032 0.000 1.247 75 N CA 0.516 53.549 53.050 -0.029 0.000 0.884 75 N CB 0.795 39.265 38.487 -0.028 0.000 1.146 75 N HN 0.886 nan 8.380 nan 0.000 0.516 76 A N 0.133 122.931 122.820 -0.037 0.000 2.608 76 A HA 0.709 5.030 4.320 0.000 0.000 0.292 76 A C -1.817 175.748 177.584 -0.031 0.000 1.066 76 A CA -0.775 51.241 52.037 -0.035 0.000 0.676 76 A CB 0.979 19.952 19.000 -0.046 0.000 1.277 76 A HN 0.139 nan 8.150 nan 0.000 0.413 77 I N 1.731 122.289 120.570 -0.020 0.000 2.499 77 I HA 0.567 4.737 4.170 0.000 0.000 0.288 77 I C -0.262 175.853 176.117 -0.003 0.000 1.048 77 I CA -1.055 60.239 61.300 -0.010 0.000 1.062 77 I CB 1.858 39.855 38.000 -0.006 0.000 1.238 77 I HN 0.657 nan 8.210 nan 0.000 0.426 78 V N 1.345 121.264 119.914 0.008 0.000 3.103 78 V HA 0.916 5.036 4.120 0.000 0.000 0.318 78 V C 0.771 176.885 176.094 0.033 0.000 1.114 78 V CA -0.363 61.949 62.300 0.020 0.000 1.020 78 V CB 1.375 33.214 31.823 0.027 0.000 1.085 78 V HN 1.053 nan 8.190 nan 0.000 0.446 79 G N 0.997 109.817 108.800 0.033 0.000 2.366 79 G HA2 -0.128 3.832 3.960 0.000 0.000 0.299 79 G HA3 -0.128 3.832 3.960 0.000 0.000 0.299 79 G C -0.096 174.816 174.900 0.019 0.000 1.020 79 G CA 0.311 45.429 45.100 0.030 0.000 1.026 79 G HN 1.277 nan 8.290 nan 0.000 0.512 80 V N 0.275 120.196 119.914 0.012 0.000 2.614 80 V HA 0.526 4.646 4.120 0.000 0.000 0.291 80 V C 0.352 176.446 176.094 0.001 0.000 1.049 80 V CA 0.123 62.425 62.300 0.003 0.000 1.038 80 V CB 1.774 33.597 31.823 -0.000 0.000 0.980 80 V HN 0.520 nan 8.190 nan 0.000 0.481 81 D N 2.464 122.858 120.400 -0.010 0.000 2.819 81 D HA 0.508 5.148 4.640 0.000 0.000 0.232 81 D C -1.281 174.994 176.300 -0.042 0.000 1.160 81 D CA -0.248 53.744 54.000 -0.013 0.000 0.858 81 D CB 2.288 43.083 40.800 -0.009 0.000 1.610 81 D HN 0.390 nan 8.370 nan 0.000 0.481 82 V N 2.876 122.758 119.914 -0.053 0.000 2.555 82 V HA 0.602 4.722 4.120 0.000 0.000 0.302 82 V C -1.332 174.652 176.094 -0.184 0.000 1.038 82 V CA -0.360 61.848 62.300 -0.153 0.000 0.887 82 V CB 1.773 33.488 31.823 -0.179 0.000 0.991 82 V HN 0.556 nan 8.190 nan 0.000 0.434 83 D N 4.505 124.736 120.400 -0.282 0.000 2.457 83 D HA 0.453 5.093 4.640 0.000 0.000 0.240 83 D C -1.685 174.396 176.300 -0.365 0.000 1.041 83 D CA 0.077 53.965 54.000 -0.187 0.000 0.861 83 D CB 2.250 43.001 40.800 -0.082 0.000 1.394 83 D HN 0.575 nan 8.370 nan 0.000 0.473 84 Y N 0.530 120.831 120.300 0.002 0.000 2.391 84 Y HA 0.386 4.936 4.550 0.000 0.000 0.341 84 Y C -0.037 175.864 175.900 0.002 0.000 0.965 84 Y CA -0.804 57.297 58.100 0.002 0.000 1.067 84 Y CB 2.202 40.663 38.460 0.002 0.000 1.199 84 Y HN 0.183 nan 8.280 nan 0.000 0.450 85 E N 1.528 121.808 120.200 0.132 0.000 2.290 85 E HA 0.495 4.845 4.350 0.000 0.000 0.274 85 E C -1.885 174.754 176.600 0.065 0.000 0.889 85 E CA -0.694 55.754 56.400 0.080 0.000 0.760 85 E CB 1.718 31.444 29.700 0.042 0.000 1.206 85 E HN 0.369 nan 8.360 nan 0.000 0.419 86 V N 6.257 126.202 119.914 0.052 0.000 2.326 86 V HA 0.053 4.173 4.120 0.000 0.000 0.249 86 V C 1.236 177.345 176.094 0.026 0.000 1.114 86 V CA -0.075 62.247 62.300 0.037 0.000 1.028 86 V CB 0.223 32.063 31.823 0.028 0.000 1.170 86 V HN 0.734 nan 8.190 nan 0.000 0.494 87 V N 4.203 124.131 119.914 0.023 0.000 2.307 87 V HA -0.123 3.997 4.120 0.000 0.000 0.245 87 V C 1.695 177.797 176.094 0.013 0.000 1.045 87 V CA 1.673 63.983 62.300 0.016 0.000 1.024 87 V CB -0.675 31.156 31.823 0.013 0.000 0.651 87 V HN 0.746 nan 8.190 nan 0.000 0.449 88 R N -0.409 120.099 120.500 0.013 0.000 2.647 88 R HA 0.405 4.745 4.340 0.000 0.000 0.124 88 R C -0.659 175.647 176.300 0.011 0.000 1.294 88 R CA -0.530 55.576 56.100 0.010 0.000 1.060 88 R CB 0.266 30.572 30.300 0.009 0.000 1.282 88 R HN 0.322 nan 8.270 nan 0.000 0.430 89 D N -0.739 119.666 120.400 0.009 0.000 2.696 89 D HA 0.309 4.949 4.640 0.000 0.000 0.251 89 D C 0.028 176.333 176.300 0.009 0.000 1.188 89 D CA 0.194 54.199 54.000 0.009 0.000 0.876 89 D CB 1.933 42.737 40.800 0.007 0.000 1.334 89 D HN 0.774 nan 8.370 nan 0.000 0.540 90 G N 2.298 111.104 108.800 0.010 0.000 2.279 90 G HA2 -0.234 3.726 3.960 0.000 0.000 0.223 90 G HA3 -0.234 3.726 3.960 0.000 0.000 0.223 90 G C 0.341 175.249 174.900 0.014 0.000 1.015 90 G CA -0.320 44.786 45.100 0.010 0.000 0.621 90 G HN 0.479 nan 8.290 nan 0.000 0.506 91 M N 1.496 121.105 119.600 0.015 0.000 2.080 91 M HA 0.678 5.158 4.480 0.000 0.000 0.350 91 M C -0.717 175.598 176.300 0.026 0.000 1.173 91 M CA -0.675 54.636 55.300 0.018 0.000 1.052 91 M CB 1.121 33.730 32.600 0.015 0.000 1.577 91 M HN 0.327 nan 8.290 nan 0.000 0.455 92 L N 6.783 128.027 121.223 0.035 0.000 2.307 92 L HA 0.566 4.906 4.340 0.000 0.000 0.284 92 L C -0.785 176.116 176.870 0.052 0.000 1.023 92 L CA -0.182 54.691 54.840 0.054 0.000 0.810 92 L CB 1.582 43.684 42.059 0.071 0.000 1.231 92 L HN 0.865 nan 8.230 nan 0.000 0.423 93 M N 5.762 125.392 119.600 0.049 0.000 2.300 93 M HA 0.540 5.020 4.480 0.000 0.000 0.348 93 M C -1.616 174.695 176.300 0.017 0.000 1.151 93 M CA -0.544 54.771 55.300 0.025 0.000 1.046 93 M CB 1.675 34.279 32.600 0.008 0.000 1.647 93 M HN 0.522 nan 8.290 nan 0.000 0.451 94 V N 5.172 125.068 119.914 -0.031 0.000 2.409 94 V HA 0.891 5.011 4.120 0.000 0.000 0.291 94 V C -0.954 175.049 176.094 -0.152 0.000 1.020 94 V CA -0.241 61.965 62.300 -0.158 0.000 0.848 94 V CB 1.287 33.009 31.823 -0.168 0.000 0.990 94 V HN 0.992 nan 8.190 nan 0.000 0.430 95 A N 6.464 129.168 122.820 -0.193 0.000 2.331 95 A HA 0.841 5.161 4.320 0.000 0.000 0.320 95 A C -0.593 176.902 177.584 -0.149 0.000 1.138 95 A CA -0.342 51.618 52.037 -0.129 0.000 0.790 95 A CB 1.721 20.671 19.000 -0.084 0.000 1.206 95 A HN 1.763 nan 8.150 nan 0.000 0.470 96 V N 1.087 120.939 119.914 -0.104 0.000 2.513 96 V HA 0.913 5.033 4.120 0.000 0.000 0.299 96 V C -0.016 176.047 176.094 -0.052 0.000 1.035 96 V CA -0.157 62.092 62.300 -0.085 0.000 0.889 96 V CB 0.983 32.763 31.823 -0.071 0.000 0.988 96 V HN 1.213 nan 8.190 nan 0.000 0.440 97 S N 2.200 117.875 115.700 -0.040 0.000 2.599 97 S HA 1.045 5.515 4.470 0.000 0.000 0.294 97 S C -0.101 174.492 174.600 -0.012 0.000 1.094 97 S CA -0.233 57.953 58.200 -0.022 0.000 0.931 97 S CB 1.813 65.002 63.200 -0.019 0.000 1.093 97 S HN 2.072 nan 8.310 nan 0.000 0.488 98 G N -0.017 108.782 108.800 -0.001 0.000 2.547 98 G HA2 0.516 4.476 3.960 0.000 0.000 0.291 98 G HA3 0.516 4.476 3.960 0.000 0.000 0.291 98 G C -1.496 173.417 174.900 0.022 0.000 1.471 98 G CA -0.718 44.388 45.100 0.009 0.000 0.798 98 G HN 0.741 nan 8.290 nan 0.000 0.504 99 T N 1.285 115.862 114.554 0.038 0.000 2.738 99 T HA 0.597 4.947 4.350 0.000 0.000 0.298 99 T C 0.633 175.358 174.700 0.041 0.000 0.962 99 T CA 0.281 62.419 62.100 0.063 0.000 0.972 99 T CB 1.200 70.143 68.868 0.124 0.000 0.928 99 T HN 1.131 nan 8.240 nan 0.000 0.474 100 A N 3.780 126.617 122.820 0.029 0.000 2.451 100 A HA 0.570 4.890 4.320 0.000 0.000 0.266 100 A C 0.560 178.136 177.584 -0.013 0.000 1.119 100 A CA -0.445 51.595 52.037 0.005 0.000 0.786 100 A CB -0.291 18.712 19.000 0.005 0.000 1.061 100 A HN 0.934 nan 8.150 nan 0.000 0.503 101 V N 0.741 120.619 119.914 -0.060 0.000 3.160 101 V HA 0.831 4.951 4.120 0.000 0.000 0.310 101 V C -0.408 175.618 176.094 -0.114 0.000 1.181 101 V CA -1.320 60.898 62.300 -0.137 0.000 1.047 101 V CB 1.827 33.484 31.823 -0.276 0.000 1.068 101 V HN 0.870 nan 8.190 nan 0.000 0.441 102 R N 1.244 121.661 120.500 -0.139 0.000 2.514 102 R HA 0.841 5.181 4.340 0.000 0.000 0.301 102 R C -0.407 175.822 176.300 -0.117 0.000 0.962 102 R CA -0.400 55.641 56.100 -0.100 0.000 0.882 102 R CB 1.839 32.096 30.300 -0.072 0.000 1.143 102 R HN 0.937 nan 8.270 nan 0.000 0.452 103 I N 0.000 120.520 120.570 -0.083 0.000 2.984 103 I HA 0.000 4.170 4.170 0.000 0.000 0.288 103 I CA 0.000 61.256 61.300 -0.073 0.000 1.566 103 I CB 0.000 37.960 38.000 -0.066 0.000 1.214 103 I HN 0.000 nan 8.210 nan 0.000 0.494