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 2zbo_1_K DATA FIRST_RESID 25 DATA SEQUENCE ADINHGENVF TANCSACHAG GNNVIMPEKT LQKDALSTNQ MNSVGAITYQ DATA SEQUENCE VTNGKNAMPA FGGRLSDDDI EDVASFVLSQ SEKSWN 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.609 177.584 0.041 0.000 1.274 25 A CA 0.000 52.059 52.037 0.037 0.000 0.836 25 A CB 0.000 19.027 19.000 0.046 0.000 0.831 26 D N 0.852 121.290 120.400 0.064 0.000 2.473 26 D HA 0.488 5.128 4.640 -0.000 0.000 0.226 26 D C 0.852 177.209 176.300 0.095 0.000 1.089 26 D CA -0.326 53.718 54.000 0.073 0.000 0.883 26 D CB 0.344 41.191 40.800 0.078 0.000 1.029 26 D HN 0.405 nan 8.370 nan 0.000 0.517 27 I N 2.578 123.195 120.570 0.077 0.000 2.286 27 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 27 I C 1.593 177.762 176.117 0.086 0.000 1.115 27 I CA 0.820 62.184 61.300 0.107 0.000 1.392 27 I CB -0.043 38.010 38.000 0.089 0.000 1.065 27 I HN 0.329 nan 8.210 nan 0.000 0.418 28 N N -0.463 118.270 118.700 0.056 0.000 2.188 28 N HA -0.225 4.515 4.740 -0.000 0.000 0.184 28 N C 1.948 177.451 175.510 -0.011 0.000 1.018 28 N CA 0.837 53.895 53.050 0.014 0.000 0.858 28 N CB -0.263 38.239 38.487 0.026 0.000 0.989 28 N HN 0.403 nan 8.380 nan 0.000 0.426 29 H N 0.189 119.228 119.070 -0.051 0.000 2.389 29 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 29 H C 2.066 177.339 175.328 -0.090 0.000 1.081 29 H CA 1.428 57.441 56.048 -0.058 0.000 1.345 29 H CB -0.132 29.613 29.762 -0.028 0.000 1.393 29 H HN 0.283 nan 8.280 nan 0.000 0.520 30 G N 0.613 109.326 108.800 -0.145 0.000 2.442 30 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.219 30 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.219 30 G C 1.610 176.217 174.900 -0.489 0.000 1.141 30 G CA 0.854 45.840 45.100 -0.190 0.000 0.763 30 G HN 0.569 nan 8.290 nan 0.000 0.554 31 E N 0.608 120.329 120.200 -0.797 0.000 2.085 31 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 31 E C 2.276 178.534 176.600 -0.569 0.000 0.994 31 E CA 1.223 56.823 56.400 -1.334 0.000 0.801 31 E CB -0.070 29.105 29.700 -0.874 0.000 0.743 31 E HN 0.331 nan 8.360 nan 0.000 0.453 32 N N 0.154 118.633 118.700 -0.368 0.000 2.188 32 N HA -0.126 4.613 4.740 -0.000 0.000 0.184 32 N C 1.917 177.292 175.510 -0.225 0.000 1.018 32 N CA 1.150 54.061 53.050 -0.232 0.000 0.858 32 N CB -0.314 38.072 38.487 -0.168 0.000 0.989 32 N HN 0.074 nan 8.380 nan 0.000 0.426 33 V N 1.151 120.870 119.914 -0.326 0.000 2.295 33 V HA -0.219 3.900 4.120 -0.000 0.000 0.246 33 V C 2.021 178.037 176.094 -0.129 0.000 1.049 33 V CA 1.365 63.524 62.300 -0.235 0.000 1.024 33 V CB -0.704 30.963 31.823 -0.260 0.000 0.648 33 V HN 0.147 nan 8.190 nan 0.000 0.447 34 F N 1.249 121.052 119.950 -0.245 0.000 2.095 34 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 34 F C 2.524 178.287 175.800 -0.063 0.000 1.104 34 F CA 2.375 60.309 58.000 -0.111 0.000 1.232 34 F CB -0.548 38.423 39.000 -0.048 0.000 0.987 34 F HN 0.102 nan 8.300 nan 0.000 0.475 35 T N 0.301 114.908 114.554 0.089 0.000 2.665 35 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 35 T C 2.087 176.757 174.700 -0.050 0.000 1.035 35 T CA 1.597 63.723 62.100 0.044 0.000 1.151 35 T CB -0.779 68.108 68.868 0.032 0.000 0.862 35 T HN 0.385 nan 8.240 nan 0.000 0.438 36 A N 1.323 124.102 122.820 -0.068 0.000 2.016 36 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 36 A C 2.096 179.645 177.584 -0.058 0.000 1.162 36 A CA 0.973 52.977 52.037 -0.053 0.000 0.662 36 A CB -0.097 18.877 19.000 -0.043 0.000 0.812 36 A HN 0.468 nan 8.150 nan 0.000 0.450 37 N N -2.102 116.526 118.700 -0.121 0.000 2.239 37 N HA 0.059 4.799 4.740 -0.000 0.000 0.208 37 N C 0.598 176.006 175.510 -0.170 0.000 1.200 37 N CA 0.869 53.867 53.050 -0.087 0.000 0.895 37 N CB 0.747 39.146 38.487 -0.146 0.000 1.085 37 N HN 0.487 nan 8.380 nan 0.000 0.500 38 C N -0.220 118.845 119.300 -0.391 0.000 3.637 38 C HA 0.149 4.609 4.460 -0.000 0.000 0.439 38 C C 2.561 177.224 174.990 -0.544 0.000 1.443 38 C CA -0.182 58.521 59.018 -0.525 0.000 2.037 38 C CB -0.414 26.759 27.740 -0.945 0.000 2.957 38 C HN 0.399 nan 8.230 nan 0.000 0.669 39 S N 2.393 117.789 115.700 -0.506 0.000 2.453 39 S HA 0.001 4.471 4.470 -0.000 0.000 0.231 39 S C 1.897 176.434 174.600 -0.106 0.000 1.005 39 S CA 1.229 59.285 58.200 -0.241 0.000 0.949 39 S CB -0.409 62.760 63.200 -0.052 0.000 0.774 39 S HN 0.588 nan 8.310 nan 0.000 0.510 40 A N 0.654 123.408 122.820 -0.110 0.000 1.940 40 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 40 A C 2.311 179.831 177.584 -0.108 0.000 1.176 40 A CA 1.693 53.683 52.037 -0.078 0.000 0.631 40 A CB -1.234 17.730 19.000 -0.059 0.000 0.814 40 A HN 0.730 nan 8.150 nan 0.000 0.446 41 C N -2.770 116.423 119.300 -0.179 0.000 2.791 41 C HA 0.266 4.726 4.460 -0.000 0.000 0.288 41 C C 1.401 176.178 174.990 -0.355 0.000 1.271 41 C CA 0.021 58.857 59.018 -0.304 0.000 1.726 41 C CB -0.734 26.737 27.740 -0.448 0.000 2.145 41 C HN 0.666 nan 8.230 nan 0.000 0.572 42 H N 0.365 119.385 119.070 -0.083 0.000 2.649 42 H HA 0.394 4.950 4.556 -0.000 0.000 0.258 42 H C 0.792 176.131 175.328 0.017 0.000 1.165 42 H CA 0.087 56.108 56.048 -0.046 0.000 1.006 42 H CB -0.164 29.611 29.762 0.023 0.000 1.743 42 H HN 0.343 nan 8.280 nan 0.000 0.609 43 A N 0.540 123.417 122.820 0.095 0.000 2.584 43 A HA 0.318 4.638 4.320 -0.000 0.000 0.239 43 A C 1.622 179.215 177.584 0.016 0.000 1.043 43 A CA 1.173 53.285 52.037 0.124 0.000 0.756 43 A CB -0.360 18.682 19.000 0.070 0.000 0.963 43 A HN 0.675 nan 8.150 nan 0.000 0.511 44 G N 1.116 109.931 108.800 0.024 0.000 2.168 44 G HA2 0.121 4.081 3.960 -0.000 0.000 0.263 44 G HA3 0.121 4.081 3.960 -0.000 0.000 0.263 44 G C 1.698 176.285 174.900 -0.521 0.000 0.977 44 G CA 1.066 46.121 45.100 -0.074 0.000 0.659 44 G HN 2.899 nan 8.290 nan 0.000 0.533 45 G N -1.391 106.759 108.800 -1.083 0.000 2.143 45 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.249 45 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.249 45 G C 0.407 174.882 174.900 -0.709 0.000 0.981 45 G CA 0.876 44.862 45.100 -1.857 0.000 0.665 45 G HN 0.960 nan 8.290 nan 0.000 0.528 46 N N 0.053 118.554 118.700 -0.331 0.000 2.531 46 N HA 0.485 5.225 4.740 -0.000 0.000 0.301 46 N C -0.270 175.257 175.510 0.029 0.000 1.310 46 N CA -0.422 52.552 53.050 -0.126 0.000 0.949 46 N CB 0.345 38.779 38.487 -0.088 0.000 1.111 46 N HN 0.211 nan 8.380 nan 0.000 0.565 47 N N 0.629 119.338 118.700 0.015 0.000 2.599 47 N HA 0.077 4.817 4.740 -0.000 0.000 0.283 47 N C -0.010 175.469 175.510 -0.053 0.000 1.160 47 N CA -0.254 52.798 53.050 0.003 0.000 0.869 47 N CB 0.878 39.417 38.487 0.086 0.000 1.448 47 N HN 0.277 nan 8.380 nan 0.000 0.535 48 V N 1.215 121.071 119.914 -0.096 0.000 3.217 48 V HA 0.109 4.229 4.120 -0.000 0.000 0.264 48 V C 1.424 177.480 176.094 -0.064 0.000 1.135 48 V CA 0.663 62.921 62.300 -0.070 0.000 1.142 48 V CB -0.459 31.323 31.823 -0.068 0.000 0.754 48 V HN 0.498 nan 8.190 nan 0.000 0.484 49 I N -0.267 120.255 120.570 -0.080 0.000 2.729 49 I HA 0.320 4.490 4.170 -0.000 0.000 0.256 49 I C 1.308 177.407 176.117 -0.030 0.000 1.115 49 I CA 1.145 62.410 61.300 -0.057 0.000 1.446 49 I CB -0.096 37.860 38.000 -0.072 0.000 1.176 49 I HN 0.411 nan 8.210 nan 0.000 0.446 50 M N 1.844 121.433 119.600 -0.019 0.000 1.998 50 M HA 0.308 4.788 4.480 -0.000 0.000 0.289 50 M C -2.057 174.249 176.300 0.009 0.000 0.886 50 M CA -1.599 53.703 55.300 0.003 0.000 0.853 50 M CB 1.566 34.178 32.600 0.020 0.000 1.462 50 M HN -0.246 nan 8.290 nan 0.000 0.375 51 P HA -0.187 nan 4.420 nan 0.000 0.217 51 P C 0.353 177.658 177.300 0.007 0.000 1.148 51 P CA 1.561 64.660 63.100 -0.001 0.000 0.834 51 P CB 0.192 31.889 31.700 -0.006 0.000 0.783 52 E N -0.531 119.676 120.200 0.011 0.000 2.274 52 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 52 E C 0.555 177.168 176.600 0.022 0.000 0.996 52 E CA 0.630 57.039 56.400 0.014 0.000 0.840 52 E CB -0.167 29.541 29.700 0.014 0.000 0.772 52 E HN 0.318 nan 8.360 nan 0.000 0.491 53 K N 2.465 122.886 120.400 0.035 0.000 2.758 53 K HA 0.064 4.384 4.320 -0.000 0.000 0.250 53 K C 0.151 176.790 176.600 0.065 0.000 1.268 53 K CA -0.019 56.299 56.287 0.052 0.000 1.228 53 K CB 0.288 32.828 32.500 0.067 0.000 1.715 53 K HN 0.124 nan 8.250 nan 0.000 0.334 54 T N -2.572 112.001 114.554 0.031 0.000 2.770 54 T HA 0.258 4.608 4.350 -0.000 0.000 0.281 54 T C 1.077 175.763 174.700 -0.022 0.000 0.981 54 T CA -0.676 61.425 62.100 0.001 0.000 0.955 54 T CB 0.697 69.544 68.868 -0.035 0.000 1.060 54 T HN 0.285 nan 8.240 nan 0.000 0.531 55 L N 0.227 121.391 121.223 -0.098 0.000 2.741 55 L HA 0.209 4.549 4.340 -0.000 0.000 0.237 55 L C 0.749 177.715 176.870 0.160 0.000 1.178 55 L CA -0.491 54.341 54.840 -0.015 0.000 0.973 55 L CB -0.298 41.721 42.059 -0.066 0.000 1.255 55 L HN 0.539 nan 8.230 nan 0.000 0.498 56 Q N 0.633 120.477 119.800 0.073 0.000 2.354 56 Q HA 0.021 4.361 4.340 -0.000 0.000 0.244 56 Q C 0.937 176.994 176.000 0.095 0.000 0.969 56 Q CA -0.127 55.758 55.803 0.137 0.000 0.885 56 Q CB 1.442 30.224 28.738 0.072 0.000 1.241 56 Q HN -0.060 nan 8.270 nan 0.000 0.461 57 K N 2.172 122.620 120.400 0.080 0.000 2.063 57 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 57 K C 1.122 177.739 176.600 0.029 0.000 1.048 57 K CA 2.365 58.676 56.287 0.039 0.000 0.928 57 K CB -0.239 32.271 32.500 0.017 0.000 0.713 57 K HN 0.711 nan 8.250 nan 0.000 0.442 58 D N 0.236 120.652 120.400 0.028 0.000 2.104 58 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 58 D C 1.793 178.105 176.300 0.020 0.000 0.994 58 D CA 1.907 55.918 54.000 0.020 0.000 0.830 58 D CB -0.844 39.966 40.800 0.017 0.000 0.959 58 D HN 0.268 nan 8.370 nan 0.000 0.452 59 A N 0.685 123.519 122.820 0.024 0.000 1.898 59 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 59 A C 2.660 180.260 177.584 0.026 0.000 1.181 59 A CA 1.293 53.343 52.037 0.023 0.000 0.620 59 A CB -0.919 18.094 19.000 0.022 0.000 0.819 59 A HN 0.300 nan 8.150 nan 0.000 0.442 60 L N -0.375 120.866 121.223 0.030 0.000 2.012 60 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 60 L C 2.906 179.789 176.870 0.022 0.000 1.073 60 L CA 1.638 56.495 54.840 0.029 0.000 0.748 60 L CB -0.569 41.511 42.059 0.034 0.000 0.891 60 L HN 0.338 nan 8.230 nan 0.000 0.431 61 S N -0.814 114.896 115.700 0.017 0.000 2.356 61 S HA -0.186 4.284 4.470 -0.000 0.000 0.223 61 S C 1.987 176.593 174.600 0.011 0.000 1.032 61 S CA 1.856 60.062 58.200 0.011 0.000 1.005 61 S CB -0.425 62.779 63.200 0.008 0.000 0.867 61 S HN 0.441 nan 8.310 nan 0.000 0.449 62 T N 2.687 117.249 114.554 0.013 0.000 2.737 62 T HA -0.072 4.277 4.350 -0.000 0.000 0.269 62 T C 1.275 175.984 174.700 0.014 0.000 1.040 62 T CA 1.089 63.196 62.100 0.012 0.000 1.142 62 T CB -0.286 68.590 68.868 0.013 0.000 0.861 62 T HN 0.338 nan 8.240 nan 0.000 0.456 63 N N 1.021 119.732 118.700 0.018 0.000 2.268 63 N HA 0.038 4.778 4.740 -0.000 0.000 0.204 63 N C -0.141 175.381 175.510 0.020 0.000 1.124 63 N CA 0.092 53.155 53.050 0.022 0.000 0.838 63 N CB 0.348 38.853 38.487 0.030 0.000 0.994 63 N HN 0.268 nan 8.380 nan 0.000 0.489 64 Q N -0.343 119.465 119.800 0.014 0.000 2.475 64 Q HA -0.176 4.164 4.340 -0.000 0.000 0.280 64 Q C 0.269 176.278 176.000 0.015 0.000 1.234 64 Q CA 0.708 56.517 55.803 0.009 0.000 0.873 64 Q CB -1.302 27.438 28.738 0.002 0.000 1.256 64 Q HN 0.403 nan 8.270 nan 0.000 0.475 65 M N -1.279 118.334 119.600 0.022 0.000 2.306 65 M HA 0.119 4.599 4.480 -0.000 0.000 0.292 65 M C 0.613 176.928 176.300 0.026 0.000 1.018 65 M CA -0.045 55.273 55.300 0.031 0.000 1.007 65 M CB -0.022 32.601 32.600 0.039 0.000 1.510 65 M HN 0.071 nan 8.290 nan 0.000 0.537 66 N N 2.770 121.480 118.700 0.017 0.000 3.303 66 N HA 0.119 4.859 4.740 -0.000 0.000 0.304 66 N C -0.923 174.590 175.510 0.006 0.000 1.302 66 N CA 0.090 53.146 53.050 0.010 0.000 1.213 66 N CB 0.152 38.642 38.487 0.005 0.000 1.481 66 N HN 0.232 nan 8.380 nan 0.000 0.546 67 S N -1.649 114.058 115.700 0.012 0.000 2.558 67 S HA 0.203 4.673 4.470 -0.000 0.000 0.277 67 S C 0.655 175.269 174.600 0.023 0.000 1.143 67 S CA -0.798 57.409 58.200 0.011 0.000 0.865 67 S CB 0.616 63.821 63.200 0.009 0.000 1.102 67 S HN -0.149 nan 8.310 nan 0.000 0.454 68 V N 2.719 122.645 119.914 0.021 0.000 2.287 68 V HA -0.068 4.052 4.120 -0.000 0.000 0.248 68 V C 2.804 178.929 176.094 0.051 0.000 1.053 68 V CA 2.766 65.086 62.300 0.033 0.000 1.027 68 V CB -1.466 30.374 31.823 0.028 0.000 0.646 68 V HN 1.082 nan 8.190 nan 0.000 0.447 69 G N -0.623 108.205 108.800 0.046 0.000 2.440 69 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.218 69 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.218 69 G C 1.754 176.707 174.900 0.088 0.000 1.154 69 G CA 1.104 46.242 45.100 0.063 0.000 0.767 69 G HN 0.631 nan 8.290 nan 0.000 0.552 70 A N 0.546 123.402 122.820 0.060 0.000 1.898 70 A HA 0.111 4.430 4.320 -0.000 0.000 0.216 70 A C 2.407 180.062 177.584 0.120 0.000 1.181 70 A CA 1.218 53.298 52.037 0.071 0.000 0.620 70 A CB -0.289 18.733 19.000 0.037 0.000 0.819 70 A HN 0.380 nan 8.150 nan 0.000 0.442 71 I N 0.207 120.833 120.570 0.094 0.000 2.233 71 I HA -0.209 3.961 4.170 -0.000 0.000 0.243 71 I C 2.898 179.081 176.117 0.110 0.000 1.093 71 I CA 1.746 63.102 61.300 0.093 0.000 1.380 71 I CB -0.649 37.392 38.000 0.069 0.000 1.067 71 I HN 0.533 nan 8.210 nan 0.000 0.413 72 T N -1.216 113.403 114.554 0.110 0.000 2.720 72 T HA -0.311 4.039 4.350 -0.000 0.000 0.268 72 T C 1.935 176.714 174.700 0.132 0.000 1.037 72 T CA 1.426 63.589 62.100 0.106 0.000 1.144 72 T CB -0.930 67.995 68.868 0.095 0.000 0.864 72 T HN 0.384 nan 8.240 nan 0.000 0.444 73 Y N 1.720 122.049 120.300 0.049 0.000 2.181 73 Y HA -0.093 4.457 4.550 -0.000 0.000 0.288 73 Y C 2.945 178.884 175.900 0.066 0.000 1.146 73 Y CA 1.897 60.028 58.100 0.051 0.000 1.164 73 Y CB -0.328 38.157 38.460 0.041 0.000 0.982 73 Y HN 0.306 nan 8.280 nan 0.000 0.515 74 Q N -0.770 119.168 119.800 0.231 0.000 2.123 74 Q HA -0.130 4.210 4.340 -0.000 0.000 0.199 74 Q C 2.084 178.163 176.000 0.133 0.000 0.966 74 Q CA 1.709 57.614 55.803 0.170 0.000 0.845 74 Q CB -0.126 28.714 28.738 0.171 0.000 0.907 74 Q HN 0.396 nan 8.270 nan 0.000 0.439 75 V N 0.361 120.349 119.914 0.123 0.000 2.343 75 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 75 V C 2.189 178.397 176.094 0.190 0.000 1.051 75 V CA 2.164 64.553 62.300 0.150 0.000 1.036 75 V CB -0.799 31.044 31.823 0.034 0.000 0.654 75 V HN 0.483 nan 8.190 nan 0.000 0.451 76 T N 0.438 115.031 114.554 0.064 0.000 2.708 76 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 76 T C 1.600 176.276 174.700 -0.039 0.000 1.037 76 T CA 1.731 63.834 62.100 0.005 0.000 1.146 76 T CB -0.239 68.575 68.868 -0.091 0.000 0.865 76 T HN 0.449 nan 8.240 nan 0.000 0.435 77 N N 0.107 118.734 118.700 -0.121 0.000 2.250 77 N HA 0.264 5.004 4.740 -0.000 0.000 0.190 77 N C 0.963 176.447 175.510 -0.043 0.000 1.116 77 N CA 0.600 53.562 53.050 -0.146 0.000 0.881 77 N CB 0.895 39.174 38.487 -0.347 0.000 1.006 77 N HN 0.510 nan 8.380 nan 0.000 0.491 78 G N 1.652 110.469 108.800 0.028 0.000 2.860 78 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.553 78 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.553 78 G C -0.671 174.272 174.900 0.071 0.000 1.439 78 G CA -0.355 44.782 45.100 0.061 0.000 0.879 78 G HN 0.353 nan 8.290 nan 0.000 0.545 79 K N 0.829 121.275 120.400 0.076 0.000 2.635 79 K HA 0.481 4.801 4.320 -0.000 0.000 0.266 79 K C 0.607 177.242 176.600 0.058 0.000 1.033 79 K CA 0.532 56.865 56.287 0.076 0.000 0.919 79 K CB 0.078 32.638 32.500 0.099 0.000 1.289 79 K HN 1.187 nan 8.250 nan 0.000 0.463 80 N N 1.539 120.263 118.700 0.040 0.000 1.241 80 N HA -0.410 4.330 4.740 -0.000 0.000 0.135 80 N C 0.782 176.302 175.510 0.017 0.000 0.723 80 N CA 1.750 54.816 53.050 0.027 0.000 0.950 80 N CB -1.183 37.322 38.487 0.030 0.000 1.215 80 N HN 0.576 nan 8.380 nan 0.000 0.520 81 A N 0.441 123.272 122.820 0.017 0.000 2.119 81 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 81 A C 1.036 178.626 177.584 0.010 0.000 1.153 81 A CA 0.812 52.851 52.037 0.004 0.000 0.692 81 A CB -0.319 18.679 19.000 -0.002 0.000 0.799 81 A HN 0.437 nan 8.150 nan 0.000 0.458 82 M N 2.157 121.783 119.600 0.044 0.000 2.146 82 M HA 0.263 4.743 4.480 -0.000 0.000 0.352 82 M C -2.381 173.947 176.300 0.047 0.000 1.343 82 M CA -2.224 53.126 55.300 0.083 0.000 1.115 82 M CB 1.140 33.836 32.600 0.159 0.000 1.657 82 M HN -0.006 nan 8.290 nan 0.000 0.471 83 P HA 0.230 nan 4.420 nan 0.000 0.274 83 P C -1.397 175.792 177.300 -0.185 0.000 1.256 83 P CA -0.461 62.539 63.100 -0.167 0.000 0.795 83 P CB 0.547 32.039 31.700 -0.346 0.000 1.038 84 A N 0.803 123.498 122.820 -0.209 0.000 2.366 84 A HA 0.400 4.720 4.320 -0.000 0.000 0.272 84 A C 0.004 177.419 177.584 -0.281 0.000 1.135 84 A CA -0.300 51.661 52.037 -0.126 0.000 0.804 84 A CB -0.664 18.283 19.000 -0.088 0.000 1.064 84 A HN 0.455 nan 8.150 nan 0.000 0.499 85 F N 1.589 121.527 119.950 -0.020 0.000 2.678 85 F HA 0.212 4.739 4.527 -0.000 0.000 0.305 85 F C 2.167 177.957 175.800 -0.017 0.000 1.090 85 F CA 0.500 58.492 58.000 -0.014 0.000 1.272 85 F CB 0.265 39.263 39.000 -0.003 0.000 1.060 85 F HN 0.699 nan 8.300 nan 0.000 0.576 86 G N 0.337 109.202 108.800 0.107 0.000 2.475 86 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 86 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 86 G C 1.937 176.859 174.900 0.037 0.000 1.125 86 G CA 1.045 46.176 45.100 0.052 0.000 0.755 86 G HN 0.484 nan 8.290 nan 0.000 0.565 87 G N -0.400 108.410 108.800 0.017 0.000 2.838 87 G HA2 0.129 4.088 3.960 -0.000 0.000 0.210 87 G HA3 0.129 4.088 3.960 -0.000 0.000 0.210 87 G C 1.704 176.617 174.900 0.022 0.000 1.153 87 G CA 0.628 45.732 45.100 0.007 0.000 0.778 87 G HN 0.431 nan 8.290 nan 0.000 0.539 88 R N -0.519 120.014 120.500 0.054 0.000 2.195 88 R HA 0.374 4.714 4.340 -0.000 0.000 0.197 88 R C 0.462 176.825 176.300 0.104 0.000 0.990 88 R CA 0.311 56.459 56.100 0.080 0.000 1.048 88 R CB -0.176 30.192 30.300 0.113 0.000 0.997 88 R HN 0.217 nan 8.270 nan 0.000 0.502 89 L N 1.293 122.592 121.223 0.126 0.000 2.342 89 L HA 0.473 4.813 4.340 -0.000 0.000 0.271 89 L C -0.076 176.840 176.870 0.077 0.000 1.008 89 L CA -1.189 53.712 54.840 0.102 0.000 0.818 89 L CB 2.016 44.138 42.059 0.103 0.000 1.296 89 L HN 0.147 nan 8.230 nan 0.000 0.427 90 S N -0.654 115.086 115.700 0.068 0.000 2.600 90 S HA 0.076 4.545 4.470 -0.000 0.000 0.265 90 S C 0.478 175.112 174.600 0.056 0.000 1.325 90 S CA -0.619 57.615 58.200 0.056 0.000 1.002 90 S CB 1.073 64.306 63.200 0.055 0.000 0.921 90 S HN 0.603 nan 8.310 nan 0.000 0.554 91 D N 1.066 121.493 120.400 0.046 0.000 2.123 91 D HA -0.105 4.534 4.640 -0.000 0.000 0.196 91 D C 1.326 177.657 176.300 0.052 0.000 0.992 91 D CA 1.509 55.536 54.000 0.045 0.000 0.833 91 D CB -0.455 40.367 40.800 0.037 0.000 0.954 91 D HN 0.629 nan 8.370 nan 0.000 0.455 92 D N 0.474 120.906 120.400 0.053 0.000 2.117 92 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 92 D C 1.545 177.905 176.300 0.100 0.000 0.987 92 D CA 0.860 54.898 54.000 0.063 0.000 0.829 92 D CB -0.289 40.537 40.800 0.044 0.000 0.961 92 D HN 0.142 nan 8.370 nan 0.000 0.460 93 D N -0.082 120.387 120.400 0.115 0.000 2.144 93 D HA -0.064 4.576 4.640 -0.000 0.000 0.199 93 D C 2.201 178.536 176.300 0.058 0.000 0.984 93 D CA 0.379 54.455 54.000 0.127 0.000 0.834 93 D CB -0.144 40.724 40.800 0.113 0.000 0.955 93 D HN 0.276 nan 8.370 nan 0.000 0.465 94 I N 0.328 120.929 120.570 0.051 0.000 2.286 94 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 94 I C 2.305 178.453 176.117 0.051 0.000 1.104 94 I CA 0.823 62.144 61.300 0.036 0.000 1.397 94 I CB -0.067 37.959 38.000 0.042 0.000 1.072 94 I HN -0.086 nan 8.210 nan 0.000 0.417 95 E N 1.402 121.638 120.200 0.060 0.000 2.077 95 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 95 E C 1.649 178.291 176.600 0.071 0.000 0.989 95 E CA 1.698 58.136 56.400 0.062 0.000 0.800 95 E CB -0.011 29.723 29.700 0.057 0.000 0.746 95 E HN 0.347 nan 8.360 nan 0.000 0.452 96 D N -0.345 120.107 120.400 0.086 0.000 2.097 96 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 96 D C 1.967 178.325 176.300 0.096 0.000 0.984 96 D CA 1.130 55.191 54.000 0.101 0.000 0.826 96 D CB -0.502 40.397 40.800 0.164 0.000 0.973 96 D HN 0.152 nan 8.370 nan 0.000 0.460 97 V N 0.765 120.723 119.914 0.074 0.000 2.515 97 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 97 V C 2.168 178.370 176.094 0.180 0.000 1.058 97 V CA 1.963 64.345 62.300 0.136 0.000 1.064 97 V CB -0.434 31.438 31.823 0.081 0.000 0.675 97 V HN 0.184 nan 8.190 nan 0.000 0.461 98 A N -0.788 122.097 122.820 0.109 0.000 1.902 98 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 98 A C 2.447 180.068 177.584 0.061 0.000 1.181 98 A CA 2.301 54.389 52.037 0.086 0.000 0.623 98 A CB -0.794 18.245 19.000 0.066 0.000 0.818 98 A HN 0.577 nan 8.150 nan 0.000 0.443 99 S N -1.047 114.692 115.700 0.065 0.000 2.382 99 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 99 S C 1.651 176.258 174.600 0.013 0.000 1.027 99 S CA 1.407 59.626 58.200 0.032 0.000 0.991 99 S CB -0.510 62.717 63.200 0.045 0.000 0.823 99 S HN 0.645 nan 8.310 nan 0.000 0.469 100 F N 2.676 122.574 119.950 -0.088 0.000 2.102 100 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 100 F C 2.116 177.752 175.800 -0.274 0.000 1.105 100 F CA 0.975 58.872 58.000 -0.171 0.000 1.239 100 F CB -0.624 38.290 39.000 -0.143 0.000 0.991 100 F HN -0.046 nan 8.300 nan 0.000 0.474 101 V N 1.042 120.819 119.914 -0.228 0.000 2.287 101 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 101 V C 2.529 178.420 176.094 -0.337 0.000 1.053 101 V CA 2.198 64.336 62.300 -0.271 0.000 1.027 101 V CB -0.796 31.078 31.823 0.085 0.000 0.646 101 V HN 0.410 nan 8.190 nan 0.000 0.447 102 L N -0.309 120.788 121.223 -0.210 0.000 2.093 102 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 102 L C 2.717 179.417 176.870 -0.283 0.000 1.085 102 L CA 1.704 56.435 54.840 -0.181 0.000 0.755 102 L CB -0.652 41.350 42.059 -0.094 0.000 0.904 102 L HN 0.394 nan 8.230 nan 0.000 0.435 103 S N -0.705 114.785 115.700 -0.349 0.000 2.359 103 S HA -0.216 4.254 4.470 -0.000 0.000 0.224 103 S C 2.054 176.314 174.600 -0.566 0.000 1.035 103 S CA 1.253 59.229 58.200 -0.374 0.000 1.018 103 S CB -0.051 62.959 63.200 -0.317 0.000 0.876 103 S HN 0.379 nan 8.310 nan 0.000 0.448 104 Q N 0.990 120.202 119.800 -0.980 0.000 2.119 104 Q HA -0.060 4.280 4.340 -0.000 0.000 0.201 104 Q C 2.639 177.969 176.000 -1.117 0.000 0.972 104 Q CA 1.699 56.663 55.803 -1.397 0.000 0.847 104 Q CB -0.822 26.257 28.738 -2.764 0.000 0.903 104 Q HN 0.831 nan 8.270 nan 0.000 0.433 105 S N 0.613 115.882 115.700 -0.719 0.000 2.402 105 S HA -0.105 4.365 4.470 -0.000 0.000 0.229 105 S C 1.625 176.118 174.600 -0.178 0.000 1.021 105 S CA 0.732 58.791 58.200 -0.235 0.000 0.974 105 S CB -0.061 63.127 63.200 -0.020 0.000 0.800 105 S HN 0.198 nan 8.310 nan 0.000 0.484 106 E N 1.904 121.968 120.200 -0.225 0.000 2.153 106 E HA -0.018 4.332 4.350 -0.000 0.000 0.194 106 E C 1.392 177.902 176.600 -0.149 0.000 0.988 106 E CA 0.939 57.246 56.400 -0.154 0.000 0.811 106 E CB -0.185 29.426 29.700 -0.148 0.000 0.746 106 E HN 0.696 nan 8.360 nan 0.000 0.466 107 K N 0.325 120.591 120.400 -0.223 0.000 2.410 107 K HA 0.143 4.463 4.320 -0.000 0.000 0.200 107 K C 0.239 176.764 176.600 -0.124 0.000 1.023 107 K CA 0.044 56.225 56.287 -0.177 0.000 1.149 107 K CB 0.440 32.804 32.500 -0.226 0.000 0.859 107 K HN -0.148 nan 8.250 nan 0.000 0.514 108 S N 0.134 115.784 115.700 -0.083 0.000 3.473 108 S HA -0.173 4.296 4.470 -0.000 0.000 0.339 108 S C -0.580 174.126 174.600 0.177 0.000 1.148 108 S CA 0.982 59.220 58.200 0.063 0.000 0.969 108 S CB -1.638 61.592 63.200 0.050 0.000 0.936 108 S HN 0.690 nan 8.310 nan 0.000 0.530 109 W N -0.675 120.555 121.300 -0.116 0.000 4.435 109 W HA -0.227 4.433 4.660 0.000 0.000 0.351 109 W C 0.235 176.711 176.519 -0.072 0.000 1.319 109 W CA 0.399 57.671 57.345 -0.121 0.000 0.791 109 W CB -2.123 27.276 29.460 -0.100 0.000 2.419 109 W HN 0.423 nan 8.180 nan 0.000 1.406 110 N N 0.000 118.715 118.700 0.025 0.000 1.763 110 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 110 N CA 0.000 53.062 53.050 0.021 0.000 0.885 110 N CB 0.000 38.494 38.487 0.012 0.000 1.341 110 N HN 0.000 nan 8.380 nan 0.000 0.667