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 3ic3_1_D DATA FIRST_RESID 2 DATA SEQUENCE TGPKQQPLPP DVEGREDAIE VLRAFVLDGG LSIAFXRAFX DPEXWGLLLV DATA SEQUENCE DIARHAARSY ARESEYTEDE ALERIVEXFE AELSR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.700 174.700 0.001 0.000 1.109 2 T CA 0.000 62.102 62.100 0.003 0.000 1.349 2 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 3 G N 1.614 110.416 108.800 0.004 0.000 3.013 3 G HA2 0.767 4.728 3.960 0.000 0.000 0.278 3 G HA3 0.767 4.728 3.960 0.000 0.000 0.278 3 G C -2.923 171.985 174.900 0.014 0.000 1.353 3 G CA -1.702 43.398 45.100 -0.000 0.000 1.043 3 G HN 0.166 nan 8.290 nan 0.000 0.523 4 P HA 0.236 nan 4.420 nan 0.000 0.266 4 P C -0.812 176.558 177.300 0.117 0.000 1.195 4 P CA -0.274 62.863 63.100 0.062 0.000 0.768 4 P CB 0.499 32.200 31.700 0.003 0.000 0.838 5 K N 2.667 123.152 120.400 0.141 0.000 2.220 5 K HA 0.182 4.502 4.320 0.000 0.000 0.283 5 K C 0.452 177.123 176.600 0.118 0.000 1.098 5 K CA 0.160 56.508 56.287 0.101 0.000 0.928 5 K CB -0.278 32.259 32.500 0.062 0.000 1.214 5 K HN 0.413 nan 8.250 nan 0.000 0.442 6 Q N 1.297 121.165 119.800 0.112 0.000 2.260 6 Q HA 0.217 4.558 4.340 0.000 0.000 0.238 6 Q C -0.040 175.954 176.000 -0.009 0.000 0.948 6 Q CA -0.791 55.065 55.803 0.089 0.000 0.895 6 Q CB 1.090 29.901 28.738 0.122 0.000 1.218 6 Q HN 0.311 nan 8.270 nan 0.000 0.470 7 Q N 2.071 121.829 119.800 -0.070 0.000 2.259 7 Q HA 0.347 4.687 4.340 0.000 0.000 0.249 7 Q C -1.959 174.016 176.000 -0.041 0.000 0.914 7 Q CA -1.516 54.243 55.803 -0.074 0.000 0.904 7 Q CB 0.664 29.328 28.738 -0.125 0.000 1.213 7 Q HN 0.477 nan 8.270 nan 0.000 0.428 8 P HA 0.242 nan 4.420 nan 0.000 0.276 8 P C -0.319 176.961 177.300 -0.033 0.000 1.261 8 P CA -0.523 62.562 63.100 -0.024 0.000 0.800 8 P CB 0.801 32.489 31.700 -0.020 0.000 1.066 9 L N 1.227 122.435 121.223 -0.026 0.000 2.453 9 L HA 0.171 4.512 4.340 0.000 0.000 0.272 9 L C -1.816 175.034 176.870 -0.034 0.000 1.182 9 L CA -1.681 53.141 54.840 -0.031 0.000 0.858 9 L CB -0.579 41.467 42.059 -0.023 0.000 1.120 9 L HN 0.255 nan 8.230 nan 0.000 0.474 10 P HA 0.012 nan 4.420 nan 0.000 0.265 10 P C -2.023 175.259 177.300 -0.030 0.000 1.187 10 P CA -0.804 62.273 63.100 -0.039 0.000 0.766 10 P CB 0.143 31.815 31.700 -0.046 0.000 0.820 11 P HA -0.186 nan 4.420 nan 0.000 0.218 11 P C 0.853 178.141 177.300 -0.021 0.000 1.148 11 P CA 1.435 64.523 63.100 -0.021 0.000 0.822 11 P CB -0.177 31.512 31.700 -0.018 0.000 0.784 12 D N -0.699 119.686 120.400 -0.025 0.000 2.348 12 D HA -0.099 4.542 4.640 0.000 0.000 0.216 12 D C 1.504 177.788 176.300 -0.026 0.000 0.970 12 D CA 0.866 54.852 54.000 -0.025 0.000 0.889 12 D CB -1.002 39.782 40.800 -0.027 0.000 0.912 12 D HN 0.227 nan 8.370 nan 0.000 0.524 13 V N -2.546 117.351 119.914 -0.028 0.000 3.644 13 V HA 0.192 4.312 4.120 0.000 0.000 0.267 13 V C 0.498 176.580 176.094 -0.021 0.000 1.277 13 V CA -0.455 61.828 62.300 -0.027 0.000 1.096 13 V CB -0.806 30.997 31.823 -0.033 0.000 0.828 13 V HN -0.128 nan 8.190 nan 0.000 0.446 14 E N 1.783 121.971 120.200 -0.019 0.000 2.465 14 E HA 0.360 4.710 4.350 0.000 0.000 0.260 14 E C 1.341 177.933 176.600 -0.013 0.000 0.980 14 E CA 0.879 57.271 56.400 -0.015 0.000 0.927 14 E CB 0.288 29.980 29.700 -0.013 0.000 0.934 14 E HN 0.711 nan 8.360 nan 0.000 0.459 15 G N 3.532 112.326 108.800 -0.010 0.000 2.189 15 G HA2 -0.309 3.651 3.960 0.000 0.000 0.267 15 G HA3 -0.309 3.651 3.960 0.000 0.000 0.267 15 G C 0.164 175.058 174.900 -0.010 0.000 0.975 15 G CA -0.161 44.934 45.100 -0.009 0.000 0.644 15 G HN 0.388 nan 8.290 nan 0.000 0.537 16 R N 0.804 121.297 120.500 -0.012 0.000 2.296 16 R HA 0.315 4.655 4.340 0.000 0.000 0.327 16 R C 1.179 177.472 176.300 -0.012 0.000 1.137 16 R CA -0.200 55.892 56.100 -0.013 0.000 1.020 16 R CB 0.402 30.691 30.300 -0.018 0.000 1.110 16 R HN 0.597 nan 8.270 nan 0.000 0.499 17 E N 0.918 121.113 120.200 -0.009 0.000 2.268 17 E HA -0.175 4.176 4.350 0.000 0.000 0.195 17 E C 0.730 177.325 176.600 -0.007 0.000 0.995 17 E CA 1.198 57.594 56.400 -0.006 0.000 0.836 17 E CB 0.322 30.020 29.700 -0.004 0.000 0.763 17 E HN 0.544 nan 8.360 nan 0.000 0.491 18 D N 0.612 121.006 120.400 -0.010 0.000 2.348 18 D HA 0.004 4.644 4.640 0.000 0.000 0.211 18 D C 0.598 176.887 176.300 -0.018 0.000 0.998 18 D CA 0.069 54.062 54.000 -0.012 0.000 0.873 18 D CB -0.064 40.728 40.800 -0.013 0.000 0.925 18 D HN -0.014 nan 8.370 nan 0.000 0.524 19 A N 0.729 123.536 122.820 -0.021 0.000 2.425 19 A HA 0.487 4.807 4.320 0.000 0.000 0.249 19 A C 0.081 177.648 177.584 -0.027 0.000 1.084 19 A CA -0.232 51.788 52.037 -0.029 0.000 0.781 19 A CB 0.152 19.134 19.000 -0.031 0.000 1.019 19 A HN 0.266 nan 8.150 nan 0.000 0.490 20 I N 1.278 121.826 120.570 -0.037 0.000 2.466 20 I HA 0.230 4.400 4.170 0.000 0.000 0.289 20 I C 0.075 176.166 176.117 -0.042 0.000 1.026 20 I CA -0.356 60.926 61.300 -0.030 0.000 1.078 20 I CB 2.001 39.984 38.000 -0.028 0.000 1.249 20 I HN 0.820 nan 8.210 nan 0.000 0.429 21 E N 4.545 124.730 120.200 -0.024 0.000 2.217 21 E HA 0.148 4.498 4.350 0.000 0.000 0.279 21 E C 0.383 176.971 176.600 -0.021 0.000 1.068 21 E CA -0.226 56.156 56.400 -0.030 0.000 0.882 21 E CB 1.163 30.856 29.700 -0.012 0.000 1.039 21 E HN 0.494 nan 8.360 nan 0.000 0.418 22 V N 5.104 124.977 119.914 -0.068 0.000 2.323 22 V HA -0.057 4.064 4.120 0.000 0.000 0.244 22 V C 0.536 176.663 176.094 0.055 0.000 1.041 22 V CA 1.464 63.717 62.300 -0.079 0.000 1.025 22 V CB -0.834 30.814 31.823 -0.292 0.000 0.656 22 V HN 0.657 nan 8.190 nan 0.000 0.451 23 L N -2.669 118.549 121.223 -0.009 0.000 2.710 23 L HA 0.680 5.020 4.340 0.000 0.000 0.260 23 L C -1.040 175.775 176.870 -0.092 0.000 0.993 23 L CA -1.071 53.745 54.840 -0.041 0.000 0.877 23 L CB 2.052 44.066 42.059 -0.075 0.000 1.461 23 L HN -0.124 nan 8.230 nan 0.000 0.413 24 R N 0.941 121.374 120.500 -0.113 0.000 2.575 24 R HA 0.936 5.277 4.340 0.000 0.000 0.293 24 R C -1.228 174.996 176.300 -0.126 0.000 0.983 24 R CA -0.739 55.297 56.100 -0.107 0.000 0.887 24 R CB 2.282 32.603 30.300 0.035 0.000 1.184 24 R HN 1.005 nan 8.270 nan 0.000 0.445 25 A N 3.316 126.005 122.820 -0.219 0.000 2.356 25 A HA 0.765 5.085 4.320 0.000 0.000 0.310 25 A C -1.315 176.107 177.584 -0.271 0.000 1.075 25 A CA -0.542 51.405 52.037 -0.149 0.000 0.746 25 A CB 0.748 19.664 19.000 -0.140 0.000 1.221 25 A HN 0.550 nan 8.150 nan 0.000 0.443 26 F N 1.203 121.114 119.950 -0.064 0.000 2.495 26 F HA 0.526 5.053 4.527 0.000 0.000 0.327 26 F C 0.336 176.118 175.800 -0.030 0.000 1.103 26 F CA -0.727 57.248 58.000 -0.042 0.000 0.949 26 F CB 2.263 41.241 39.000 -0.037 0.000 1.142 26 F HN 0.394 nan 8.300 nan 0.000 0.457 27 V N 5.790 125.778 119.914 0.122 0.000 2.465 27 V HA 0.753 4.873 4.120 0.000 0.000 0.279 27 V C -1.394 174.759 176.094 0.099 0.000 1.045 27 V CA -0.291 62.057 62.300 0.081 0.000 0.938 27 V CB 1.159 33.003 31.823 0.035 0.000 0.986 27 V HN 0.660 nan 8.190 nan 0.000 0.467 28 L N 5.674 126.939 121.223 0.070 0.000 2.565 28 L HA 0.580 4.920 4.340 0.000 0.000 0.261 28 L C -0.394 176.496 176.870 0.032 0.000 0.932 28 L CA 0.061 54.931 54.840 0.051 0.000 0.878 28 L CB 1.930 44.015 42.059 0.043 0.000 1.333 28 L HN 0.765 nan 8.230 nan 0.000 0.409 29 D N 4.114 124.528 120.400 0.023 0.000 2.751 29 D HA -0.168 4.472 4.640 0.000 0.000 0.233 29 D C 1.137 177.448 176.300 0.018 0.000 1.149 29 D CA 1.940 55.951 54.000 0.017 0.000 0.682 29 D CB -1.123 39.685 40.800 0.013 0.000 1.068 29 D HN 1.424 nan 8.370 nan 0.000 0.429 30 G N -1.752 107.060 108.800 0.020 0.000 2.175 30 G HA2 -0.146 3.814 3.960 0.000 0.000 0.265 30 G HA3 -0.146 3.814 3.960 0.000 0.000 0.265 30 G C 0.689 175.601 174.900 0.020 0.000 0.979 30 G CA 0.874 45.984 45.100 0.018 0.000 0.663 30 G HN 0.999 nan 8.290 nan 0.000 0.533 31 G N -1.454 107.362 108.800 0.026 0.000 3.211 31 G HA2 0.760 4.720 3.960 0.000 0.000 0.262 31 G HA3 0.760 4.720 3.960 0.000 0.000 0.262 31 G C -1.002 173.921 174.900 0.039 0.000 1.352 31 G CA -1.070 44.048 45.100 0.031 0.000 1.004 31 G HN 0.694 nan 8.290 nan 0.000 0.559 32 L N 0.623 121.872 121.223 0.044 0.000 2.409 32 L HA 0.538 4.878 4.340 0.000 0.000 0.272 32 L C -0.259 176.645 176.870 0.057 0.000 0.980 32 L CA -0.685 54.186 54.840 0.051 0.000 0.826 32 L CB 2.309 44.393 42.059 0.041 0.000 1.268 32 L HN 0.471 nan 8.230 nan 0.000 0.407 33 S N 4.491 120.237 115.700 0.076 0.000 2.438 33 S HA 0.708 5.179 4.470 0.000 0.000 0.316 33 S C -0.634 174.004 174.600 0.063 0.000 1.084 33 S CA -0.417 57.821 58.200 0.062 0.000 1.107 33 S CB 0.296 63.522 63.200 0.043 0.000 0.981 33 S HN 0.419 nan 8.310 nan 0.000 0.466 34 I N 3.867 124.423 120.570 -0.024 0.000 2.436 34 I HA 0.530 4.700 4.170 0.000 0.000 0.289 34 I C 0.061 176.029 176.117 -0.248 0.000 1.010 34 I CA -0.908 60.267 61.300 -0.208 0.000 1.098 34 I CB 1.888 39.602 38.000 -0.477 0.000 1.266 34 I HN 0.671 nan 8.210 nan 0.000 0.434 35 A N 6.638 129.339 122.820 -0.198 0.000 2.260 35 A HA 0.765 5.085 4.320 0.000 0.000 0.308 35 A C -0.893 176.595 177.584 -0.161 0.000 1.254 35 A CA -0.131 51.851 52.037 -0.092 0.000 0.874 35 A CB 0.093 19.102 19.000 0.014 0.000 1.153 35 A HN 0.544 nan 8.150 nan 0.000 0.527 39 A N 0.760 123.687 122.820 0.177 0.000 2.340 39 A HA 0.719 5.039 4.320 0.000 0.000 0.268 39 A C -0.052 177.715 177.584 0.305 0.000 1.100 39 A CA -0.256 51.895 52.037 0.190 0.000 0.803 39 A CB 0.021 19.100 19.000 0.132 0.000 1.043 39 A HN 0.859 nan 8.150 nan 0.000 0.488 43 P HA -0.072 nan 4.420 nan 0.000 0.218 43 P C 0.520 177.948 177.300 0.213 0.000 1.149 43 P CA 0.741 63.991 63.100 0.250 0.000 0.817 43 P CB 0.236 32.117 31.700 0.302 0.000 0.785 47 G N 1.514 110.466 108.800 0.254 0.000 2.446 47 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 47 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 47 G C 1.340 176.303 174.900 0.104 0.000 1.168 47 G CA 1.642 46.846 45.100 0.173 0.000 0.771 47 G HN 0.127 nan 8.290 nan 0.000 0.551 48 L N 0.125 121.380 121.223 0.053 0.000 2.046 48 L HA 0.074 4.414 4.340 0.000 0.000 0.208 48 L C 2.535 179.403 176.870 -0.004 0.000 1.077 48 L CA 1.606 56.453 54.840 0.012 0.000 0.747 48 L CB -0.625 41.421 42.059 -0.022 0.000 0.896 48 L HN 0.194 nan 8.230 nan 0.000 0.432 49 L N -0.738 120.471 121.223 -0.023 0.000 2.042 49 L HA -0.214 4.126 4.340 0.000 0.000 0.210 49 L C 2.314 179.186 176.870 0.003 0.000 1.076 49 L CA 1.892 56.709 54.840 -0.037 0.000 0.749 49 L CB -0.674 41.335 42.059 -0.082 0.000 0.893 49 L HN 0.318 nan 8.230 nan 0.000 0.432 50 L N -1.895 119.357 121.223 0.049 0.000 2.046 50 L HA -0.216 4.124 4.340 0.000 0.000 0.208 50 L C 2.430 179.281 176.870 -0.031 0.000 1.077 50 L CA 1.107 55.948 54.840 0.001 0.000 0.747 50 L CB -0.713 41.381 42.059 0.058 0.000 0.896 50 L HN 0.114 nan 8.230 nan 0.000 0.432 51 V N -0.255 119.668 119.914 0.015 0.000 2.295 51 V HA -0.295 3.825 4.120 0.000 0.000 0.246 51 V C 2.148 178.244 176.094 0.004 0.000 1.049 51 V CA 1.935 64.245 62.300 0.016 0.000 1.024 51 V CB -0.529 31.313 31.823 0.032 0.000 0.648 51 V HN 0.437 nan 8.190 nan 0.000 0.447 52 D N 0.023 120.421 120.400 -0.003 0.000 2.117 52 D HA -0.133 4.507 4.640 0.000 0.000 0.197 52 D C 2.068 178.375 176.300 0.012 0.000 0.987 52 D CA 1.411 55.410 54.000 -0.002 0.000 0.829 52 D CB -0.215 40.569 40.800 -0.027 0.000 0.961 52 D HN 0.405 nan 8.370 nan 0.000 0.460 53 I N 1.122 121.684 120.570 -0.013 0.000 2.179 53 I HA -0.253 3.918 4.170 0.000 0.000 0.242 53 I C 2.498 178.624 176.117 0.015 0.000 1.088 53 I CA 1.051 62.349 61.300 -0.003 0.000 1.357 53 I CB -0.230 37.743 38.000 -0.045 0.000 1.051 53 I HN -0.076 nan 8.210 nan 0.000 0.409 54 A N 0.873 123.671 122.820 -0.035 0.000 1.902 54 A HA -0.200 4.121 4.320 0.000 0.000 0.217 54 A C 2.403 179.996 177.584 0.016 0.000 1.181 54 A CA 1.519 53.536 52.037 -0.034 0.000 0.623 54 A CB -0.544 18.424 19.000 -0.054 0.000 0.818 54 A HN 0.328 nan 8.150 nan 0.000 0.443 55 R N -1.902 118.617 120.500 0.031 0.000 2.090 55 R HA -0.101 4.240 4.340 0.000 0.000 0.228 55 R C 2.235 178.566 176.300 0.052 0.000 1.110 55 R CA 1.428 57.551 56.100 0.038 0.000 0.973 55 R CB -0.493 29.828 30.300 0.035 0.000 0.869 55 R HN 0.824 nan 8.270 nan 0.000 0.440 56 H N 0.964 120.028 119.070 -0.009 0.000 2.321 56 H HA -0.025 4.531 4.556 0.000 0.000 0.300 56 H C 1.921 177.253 175.328 0.006 0.000 1.087 56 H CA 1.881 57.925 56.048 -0.007 0.000 1.319 56 H CB -0.094 29.655 29.762 -0.022 0.000 1.379 56 H HN 0.207 nan 8.280 nan 0.000 0.501 57 A N 0.951 123.768 122.820 -0.005 0.000 1.908 57 A HA -0.141 4.179 4.320 0.000 0.000 0.218 57 A C 2.623 180.199 177.584 -0.013 0.000 1.181 57 A CA 1.937 53.949 52.037 -0.041 0.000 0.627 57 A CB -1.429 17.573 19.000 0.004 0.000 0.818 57 A HN 0.658 nan 8.150 nan 0.000 0.445 58 A N -0.347 122.485 122.820 0.019 0.000 1.902 58 A HA -0.154 4.166 4.320 0.000 0.000 0.217 58 A C 2.259 179.858 177.584 0.025 0.000 1.181 58 A CA 1.489 53.564 52.037 0.063 0.000 0.623 58 A CB -0.463 18.559 19.000 0.035 0.000 0.818 58 A HN 0.553 nan 8.150 nan 0.000 0.443 59 R N -0.318 120.155 120.500 -0.044 0.000 2.081 59 R HA -0.073 4.267 4.340 0.000 0.000 0.235 59 R C 2.507 178.762 176.300 -0.074 0.000 1.131 59 R CA 1.599 57.662 56.100 -0.062 0.000 0.960 59 R CB -0.404 29.845 30.300 -0.085 0.000 0.856 59 R HN 0.502 nan 8.270 nan 0.000 0.436 60 S N 0.120 115.724 115.700 -0.159 0.000 2.383 60 S HA -0.145 4.325 4.470 0.000 0.000 0.227 60 S C 1.582 176.215 174.600 0.056 0.000 1.026 60 S CA 0.876 59.007 58.200 -0.114 0.000 0.981 60 S CB -0.346 62.715 63.200 -0.232 0.000 0.818 60 S HN 0.335 nan 8.310 nan 0.000 0.472 61 Y N 2.605 122.868 120.300 -0.061 0.000 2.181 61 Y HA -0.043 4.507 4.550 -0.000 0.000 0.288 61 Y C 2.496 178.421 175.900 0.042 0.000 1.146 61 Y CA 0.595 58.697 58.100 0.004 0.000 1.164 61 Y CB -1.212 37.254 38.460 0.010 0.000 0.982 61 Y HN 0.212 nan 8.280 nan 0.000 0.515 62 A N 0.481 123.347 122.820 0.076 0.000 1.940 62 A HA -0.210 4.111 4.320 0.000 0.000 0.219 62 A C 2.351 179.940 177.584 0.009 0.000 1.176 62 A CA 1.715 53.747 52.037 -0.008 0.000 0.631 62 A CB -0.635 18.356 19.000 -0.015 0.000 0.814 62 A HN 0.502 nan 8.150 nan 0.000 0.446 63 R N -0.475 120.040 120.500 0.025 0.000 2.237 63 R HA -0.041 4.300 4.340 0.000 0.000 0.219 63 R C 0.408 176.726 176.300 0.030 0.000 1.080 63 R CA 1.165 57.275 56.100 0.016 0.000 0.995 63 R CB 0.067 30.371 30.300 0.007 0.000 0.875 63 R HN 0.424 nan 8.270 nan 0.000 0.462 64 E N -0.100 120.142 120.200 0.071 0.000 2.734 64 E HA 0.111 4.461 4.350 0.000 0.000 0.211 64 E C -0.320 176.337 176.600 0.095 0.000 0.991 64 E CA 0.054 56.503 56.400 0.081 0.000 1.065 64 E CB 1.095 30.858 29.700 0.104 0.000 1.047 64 E HN 0.191 nan 8.360 nan 0.000 0.470 65 S N -0.678 115.046 115.700 0.040 0.000 2.688 65 S HA 0.214 4.684 4.470 0.000 0.000 0.275 65 S C 0.662 175.158 174.600 -0.174 0.000 1.175 65 S CA -0.700 57.478 58.200 -0.037 0.000 0.818 65 S CB 1.308 64.516 63.200 0.012 0.000 1.157 65 S HN 0.050 nan 8.310 nan 0.000 0.482 66 E N -0.533 119.448 120.200 -0.366 0.000 2.482 66 E HA 0.027 4.378 4.350 0.000 0.000 0.196 66 E C -0.748 175.583 176.600 -0.448 0.000 1.047 66 E CA 0.181 56.340 56.400 -0.400 0.000 0.869 66 E CB -0.385 29.052 29.700 -0.439 0.000 0.836 66 E HN 0.594 nan 8.360 nan 0.000 0.520 67 Y N 2.476 122.664 120.300 -0.187 0.000 2.304 67 Y HA 0.135 4.685 4.550 0.000 0.000 0.327 67 Y C 1.261 177.062 175.900 -0.165 0.000 1.209 67 Y CA -0.600 57.371 58.100 -0.214 0.000 1.299 67 Y CB 0.960 39.186 38.460 -0.391 0.000 1.249 67 Y HN -0.056 nan 8.280 nan 0.000 0.519 68 T N -2.024 112.559 114.554 0.049 0.000 2.766 68 T HA 0.061 4.411 4.350 0.000 0.000 0.295 68 T C 1.187 175.886 174.700 -0.002 0.000 1.024 68 T CA -0.354 61.752 62.100 0.009 0.000 1.018 68 T CB 0.871 69.744 68.868 0.008 0.000 1.002 68 T HN 0.860 nan 8.240 nan 0.000 0.532 69 E N 0.325 120.520 120.200 -0.008 0.000 2.085 69 E HA -0.233 4.117 4.350 0.000 0.000 0.194 69 E C 1.282 177.875 176.600 -0.011 0.000 0.994 69 E CA 1.612 58.006 56.400 -0.010 0.000 0.801 69 E CB -0.172 29.525 29.700 -0.006 0.000 0.743 69 E HN 0.697 nan 8.360 nan 0.000 0.453 70 D N 0.579 120.975 120.400 -0.006 0.000 2.097 70 D HA -0.161 4.479 4.640 0.000 0.000 0.195 70 D C 1.819 178.107 176.300 -0.019 0.000 0.989 70 D CA 1.178 55.175 54.000 -0.006 0.000 0.827 70 D CB -0.211 40.589 40.800 -0.000 0.000 0.966 70 D HN 0.360 nan 8.370 nan 0.000 0.456 71 E N 0.586 120.772 120.200 -0.023 0.000 2.077 71 E HA -0.115 4.236 4.350 0.000 0.000 0.193 71 E C 2.119 178.616 176.600 -0.171 0.000 0.989 71 E CA 1.008 57.371 56.400 -0.061 0.000 0.800 71 E CB -0.054 29.659 29.700 0.021 0.000 0.746 71 E HN 0.189 nan 8.360 nan 0.000 0.452 72 A N 1.184 123.904 122.820 -0.168 0.000 1.902 72 A HA -0.184 4.136 4.320 0.000 0.000 0.217 72 A C 2.170 179.742 177.584 -0.020 0.000 1.181 72 A CA 1.123 53.041 52.037 -0.199 0.000 0.623 72 A CB -0.585 18.327 19.000 -0.147 0.000 0.818 72 A HN 0.226 nan 8.150 nan 0.000 0.443 73 L N 0.139 121.358 121.223 -0.006 0.000 2.017 73 L HA -0.173 4.168 4.340 0.000 0.000 0.208 73 L C 2.303 179.184 176.870 0.018 0.000 1.073 73 L CA 2.725 57.578 54.840 0.021 0.000 0.745 73 L CB -0.730 41.339 42.059 0.017 0.000 0.894 73 L HN 0.624 nan 8.230 nan 0.000 0.432 74 E N -0.744 119.450 120.200 -0.010 0.000 2.085 74 E HA -0.275 4.075 4.350 0.000 0.000 0.194 74 E C 2.322 178.917 176.600 -0.009 0.000 0.994 74 E CA 1.427 57.822 56.400 -0.008 0.000 0.801 74 E CB -0.066 29.619 29.700 -0.025 0.000 0.743 74 E HN 0.478 nan 8.360 nan 0.000 0.453 75 R N -0.017 120.455 120.500 -0.047 0.000 2.081 75 R HA -0.093 4.247 4.340 0.000 0.000 0.235 75 R C 2.523 178.852 176.300 0.048 0.000 1.131 75 R CA 1.520 57.602 56.100 -0.029 0.000 0.960 75 R CB -0.299 29.937 30.300 -0.107 0.000 0.856 75 R HN 0.291 nan 8.270 nan 0.000 0.436 76 I N 0.160 120.777 120.570 0.079 0.000 2.179 76 I HA -0.253 3.917 4.170 0.000 0.000 0.242 76 I C 2.221 178.408 176.117 0.117 0.000 1.088 76 I CA 1.119 62.469 61.300 0.083 0.000 1.357 76 I CB -0.179 37.863 38.000 0.070 0.000 1.051 76 I HN -0.023 nan 8.210 nan 0.000 0.409 77 V N 0.145 120.129 119.914 0.117 0.000 2.343 77 V HA -0.191 3.929 4.120 0.000 0.000 0.247 77 V C 1.603 177.794 176.094 0.163 0.000 1.051 77 V CA 1.238 63.650 62.300 0.186 0.000 1.036 77 V CB -0.654 31.250 31.823 0.136 0.000 0.654 77 V HN 0.416 nan 8.190 nan 0.000 0.451 81 E N 1.380 121.468 120.200 -0.186 0.000 2.106 81 E HA -0.035 4.316 4.350 0.000 0.000 0.192 81 E C 2.103 178.604 176.600 -0.166 0.000 0.984 81 E CA 1.129 57.345 56.400 -0.308 0.000 0.806 81 E CB -0.206 29.395 29.700 -0.165 0.000 0.750 81 E HN 0.450 nan 8.360 nan 0.000 0.458 82 A N 1.662 124.440 122.820 -0.070 0.000 1.908 82 A HA -0.256 4.065 4.320 0.000 0.000 0.218 82 A C 2.099 179.657 177.584 -0.044 0.000 1.181 82 A CA 1.862 53.873 52.037 -0.042 0.000 0.627 82 A CB -0.410 18.585 19.000 -0.009 0.000 0.818 82 A HN 0.149 nan 8.150 nan 0.000 0.445 83 E N 0.304 120.487 120.200 -0.029 0.000 2.072 83 E HA -0.106 4.244 4.350 0.000 0.000 0.191 83 E C 1.820 178.391 176.600 -0.049 0.000 0.985 83 E CA 1.200 57.592 56.400 -0.013 0.000 0.801 83 E CB -0.455 29.268 29.700 0.038 0.000 0.750 83 E HN 0.589 nan 8.360 nan 0.000 0.452 84 L N 0.552 121.702 121.223 -0.121 0.000 2.083 84 L HA -0.145 4.195 4.340 0.000 0.000 0.209 84 L C 2.405 179.210 176.870 -0.108 0.000 1.083 84 L CA 1.532 56.284 54.840 -0.146 0.000 0.752 84 L CB -0.565 41.319 42.059 -0.293 0.000 0.899 84 L HN 0.237 nan 8.230 nan 0.000 0.433 85 S N -0.751 114.888 115.700 -0.102 0.000 2.527 85 S HA 0.055 4.526 4.470 0.000 0.000 0.222 85 S C 1.446 176.018 174.600 -0.048 0.000 0.985 85 S CA 0.145 58.302 58.200 -0.072 0.000 0.921 85 S CB -0.549 62.611 63.200 -0.068 0.000 0.772 85 S HN 0.384 nan 8.310 nan 0.000 0.529 86 R N 0.000 120.476 120.500 -0.040 0.000 2.786 86 R HA 0.000 4.340 4.340 0.000 0.000 0.208 86 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 86 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 86 R HN 0.000 nan 8.270 nan 0.000 0.535