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 2uzc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSNYSVSLVG PAPWGFRLQG GKDFNMPLTI SSLKDGGKAA QANVRIGDVV DATA SEQUENCE LSIDGINAQG MTHLEAQNKI KGCTGSLNMT LQRESDL 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 S N 1.178 116.895 115.700 0.029 0.000 2.448 2 S HA 0.569 5.010 4.470 -0.048 0.000 0.320 2 S C -1.077 173.574 174.600 0.085 0.000 1.071 2 S CA -0.550 57.677 58.200 0.045 0.000 1.113 2 S CB 0.134 63.356 63.200 0.037 0.000 0.972 2 S HN 0.565 nan 8.310 nan 0.000 0.465 3 N N 2.974 121.719 118.700 0.076 0.000 2.477 3 N HA 0.642 5.353 4.740 -0.048 0.000 0.284 3 N C -0.957 174.654 175.510 0.169 0.000 1.182 3 N CA -0.326 52.766 53.050 0.071 0.000 0.949 3 N CB 1.121 39.605 38.487 -0.004 0.000 1.204 3 N HN 0.752 nan 8.380 nan 0.000 0.526 4 Y N -3.127 117.147 120.300 -0.043 0.000 2.624 4 Y HA 0.696 5.234 4.550 -0.021 0.000 0.334 4 Y C -1.290 174.575 175.900 -0.058 0.000 1.155 4 Y CA -1.023 57.049 58.100 -0.046 0.000 1.046 4 Y CB 0.768 39.200 38.460 -0.047 0.000 1.316 4 Y HN 0.274 nan 8.280 nan 0.000 0.457 5 S N 1.376 117.069 115.700 -0.012 0.000 2.513 5 S HA 0.808 5.249 4.470 -0.048 0.000 0.299 5 S C -0.935 173.654 174.600 -0.018 0.000 1.087 5 S CA -0.516 57.620 58.200 -0.108 0.000 1.012 5 S CB 1.713 64.873 63.200 -0.067 0.000 1.044 5 S HN 1.229 nan 8.310 nan 0.000 0.485 6 V N -0.066 119.795 119.914 -0.089 0.000 2.823 6 V HA 0.922 5.013 4.120 -0.048 0.000 0.312 6 V C -0.414 175.625 176.094 -0.092 0.000 1.072 6 V CA -0.609 61.661 62.300 -0.049 0.000 0.937 6 V CB 1.897 33.691 31.823 -0.048 0.000 1.013 6 V HN 0.716 nan 8.190 nan 0.000 0.430 7 S N 4.299 119.962 115.700 -0.062 0.000 2.664 7 S HA 0.616 5.057 4.470 -0.048 0.000 0.262 7 S C -0.695 173.875 174.600 -0.050 0.000 1.229 7 S CA -0.601 57.555 58.200 -0.074 0.000 1.151 7 S CB -0.059 63.116 63.200 -0.041 0.000 1.054 7 S HN 0.748 nan 8.310 nan 0.000 0.483 8 L N 4.090 125.248 121.223 -0.108 0.000 2.305 8 L HA 0.496 4.807 4.340 -0.048 0.000 0.281 8 L C -0.070 176.884 176.870 0.139 0.000 1.085 8 L CA -0.890 53.954 54.840 0.006 0.000 0.813 8 L CB 1.324 43.358 42.059 -0.043 0.000 1.157 8 L HN 0.256 nan 8.230 nan 0.000 0.436 9 V N 3.143 123.193 119.914 0.227 0.000 2.427 9 V HA 0.224 4.315 4.120 -0.048 0.000 0.268 9 V C 1.118 177.431 176.094 0.365 0.000 1.046 9 V CA -0.330 62.112 62.300 0.237 0.000 0.970 9 V CB 0.841 32.746 31.823 0.137 0.000 1.001 9 V HN 0.935 nan 8.190 nan 0.000 0.476 10 G N 7.103 116.149 108.800 0.409 0.000 2.750 10 G HA2 0.331 4.262 3.960 -0.048 0.000 0.250 10 G HA3 0.331 4.262 3.960 -0.048 0.000 0.250 10 G C -2.076 172.839 174.900 0.024 0.000 1.230 10 G CA -0.511 44.712 45.100 0.205 0.000 0.883 10 G HN 0.627 nan 8.290 nan 0.000 0.573 11 P HA 0.458 nan 4.420 nan 0.000 0.281 11 P C -0.098 176.798 177.300 -0.674 0.000 1.281 11 P CA -0.278 62.652 63.100 -0.283 0.000 0.811 11 P CB 1.093 32.683 31.700 -0.182 0.000 1.154 12 A N 1.216 123.444 122.820 -0.986 0.000 2.366 12 A HA 0.443 4.734 4.320 -0.048 0.000 0.250 12 A C -1.818 175.444 177.584 -0.537 0.000 1.099 12 A CA -0.791 50.539 52.037 -1.179 0.000 0.794 12 A CB -1.990 16.336 19.000 -1.125 0.000 1.056 12 A HN 0.465 nan 8.150 nan 0.000 0.499 13 P HA 0.084 nan 4.420 nan 0.000 0.269 13 P C -0.341 176.757 177.300 -0.338 0.000 1.209 13 P CA 0.120 62.996 63.100 -0.373 0.000 0.776 13 P CB 0.261 31.863 31.700 -0.164 0.000 0.876 14 W N 0.797 122.111 121.300 0.022 0.000 2.863 14 W HA 0.261 4.900 4.660 -0.035 0.000 0.258 14 W C 1.212 177.853 176.519 0.205 0.000 1.298 14 W CA 0.175 57.604 57.345 0.140 0.000 1.451 14 W CB -0.095 29.526 29.460 0.267 0.000 1.107 14 W HN 0.617 nan 8.180 nan 0.000 0.641 15 G N 1.257 110.219 108.800 0.269 0.000 2.248 15 G HA2 -0.244 3.687 3.960 -0.048 0.000 0.252 15 G HA3 -0.244 3.687 3.960 -0.048 0.000 0.252 15 G C -0.573 174.529 174.900 0.337 0.000 1.085 15 G CA 0.011 45.244 45.100 0.222 0.000 0.845 15 G HN 0.454 nan 8.290 nan 0.000 0.494 16 F N -2.203 117.815 119.950 0.113 0.000 2.711 16 F HA 0.890 5.393 4.527 -0.040 0.000 0.313 16 F C -0.478 175.364 175.800 0.071 0.000 1.141 16 F CA -1.955 56.093 58.000 0.081 0.000 0.941 16 F CB 1.034 40.079 39.000 0.074 0.000 1.349 16 F HN 0.144 nan 8.300 nan 0.000 0.464 17 R N 1.368 121.985 120.500 0.196 0.000 2.854 17 R HA 0.799 5.110 4.340 -0.048 0.000 0.271 17 R C -1.641 174.793 176.300 0.223 0.000 0.994 17 R CA -1.124 55.027 56.100 0.084 0.000 0.945 17 R CB 2.624 32.963 30.300 0.065 0.000 1.194 17 R HN 0.675 nan 8.270 nan 0.000 0.476 18 L N 1.305 122.617 121.223 0.147 0.000 2.333 18 L HA 0.492 4.804 4.340 -0.048 0.000 0.269 18 L C -0.244 176.741 176.870 0.191 0.000 1.010 18 L CA -0.760 54.162 54.840 0.137 0.000 0.818 18 L CB 2.060 44.105 42.059 -0.023 0.000 1.306 18 L HN 0.430 nan 8.230 nan 0.000 0.430 19 Q N 0.300 120.173 119.800 0.122 0.000 2.416 19 Q HA 0.730 5.041 4.340 -0.048 0.000 0.279 19 Q C -0.131 175.895 176.000 0.043 0.000 1.101 19 Q CA -0.364 55.473 55.803 0.057 0.000 0.830 19 Q CB 2.620 31.316 28.738 -0.070 0.000 1.402 19 Q HN 0.839 nan 8.270 nan 0.000 0.445 20 G N -0.488 108.250 108.800 -0.103 0.000 2.660 20 G HA2 0.243 4.175 3.960 -0.048 0.000 0.215 20 G HA3 0.243 4.175 3.960 -0.048 0.000 0.215 20 G C -0.105 174.983 174.900 0.313 0.000 1.345 20 G CA -0.265 44.862 45.100 0.046 0.000 0.877 20 G HN 1.369 nan 8.290 nan 0.000 0.549 21 G N -2.859 106.108 108.800 0.278 0.000 2.371 21 G HA2 0.431 4.362 3.960 -0.048 0.000 0.663 21 G HA3 0.431 4.362 3.960 -0.048 0.000 0.663 21 G C 0.455 175.496 174.900 0.234 0.000 1.311 21 G CA 0.609 45.866 45.100 0.261 0.000 0.985 21 G HN 1.684 nan 8.290 nan 0.000 0.566 22 K N 0.062 120.550 120.400 0.145 0.000 2.044 22 K HA -0.131 4.160 4.320 -0.048 0.000 0.210 22 K C 2.437 179.064 176.600 0.046 0.000 1.049 22 K CA 2.713 59.049 56.287 0.082 0.000 0.927 22 K CB -0.758 31.770 32.500 0.047 0.000 0.713 22 K HN 0.791 nan 8.250 nan 0.000 0.443 23 D N -1.261 119.145 120.400 0.010 0.000 2.350 23 D HA -0.114 4.497 4.640 -0.048 0.000 0.216 23 D C 1.096 177.134 176.300 -0.437 0.000 0.968 23 D CA 0.866 54.743 54.000 -0.205 0.000 0.894 23 D CB -0.286 40.345 40.800 -0.282 0.000 0.909 23 D HN 0.477 nan 8.370 nan 0.000 0.520 24 F N -0.331 119.639 119.950 0.033 0.000 2.682 24 F HA 0.186 4.682 4.527 -0.052 0.000 0.308 24 F C 0.585 176.399 175.800 0.025 0.000 1.093 24 F CA -0.610 57.405 58.000 0.026 0.000 1.244 24 F CB -0.265 38.755 39.000 0.034 0.000 1.052 24 F HN -0.207 nan 8.300 nan 0.000 0.573 25 N N 1.945 120.730 118.700 0.141 0.000 2.721 25 N HA -0.247 4.465 4.740 -0.048 0.000 0.249 25 N C -0.380 175.197 175.510 0.112 0.000 1.072 25 N CA 1.052 54.159 53.050 0.095 0.000 0.710 25 N CB -0.685 37.837 38.487 0.058 0.000 0.993 25 N HN 0.513 nan 8.380 nan 0.000 0.547 26 M N -2.154 117.532 119.600 0.144 0.000 2.569 26 M HA 0.671 5.123 4.480 -0.048 0.000 0.279 26 M C -2.856 173.501 176.300 0.095 0.000 1.253 26 M CA -1.565 53.798 55.300 0.105 0.000 0.867 26 M CB 2.256 34.918 32.600 0.102 0.000 1.727 26 M HN -0.206 nan 8.290 nan 0.000 0.467 27 P HA 0.207 nan 4.420 nan 0.000 0.272 27 P C -0.902 176.427 177.300 0.047 0.000 1.230 27 P CA -0.164 62.964 63.100 0.046 0.000 0.788 27 P CB 0.415 32.130 31.700 0.025 0.000 0.949 28 L N 1.523 122.767 121.223 0.034 0.000 2.477 28 L HA 0.164 4.475 4.340 -0.048 0.000 0.272 28 L C 0.584 177.458 176.870 0.006 0.000 1.157 28 L CA 0.728 55.578 54.840 0.018 0.000 0.889 28 L CB -0.349 41.705 42.059 -0.008 0.000 1.158 28 L HN 0.352 nan 8.230 nan 0.000 0.473 29 T N 3.883 118.447 114.554 0.016 0.000 2.861 29 T HA 0.440 4.761 4.350 -0.048 0.000 0.287 29 T C 0.006 174.728 174.700 0.037 0.000 1.003 29 T CA -0.633 61.476 62.100 0.016 0.000 0.977 29 T CB 1.850 70.728 68.868 0.017 0.000 0.996 29 T HN 0.162 nan 8.240 nan 0.000 0.448 30 I N 3.815 124.401 120.570 0.027 0.000 2.581 30 I HA 0.068 4.209 4.170 -0.048 0.000 0.285 30 I C 1.538 177.698 176.117 0.071 0.000 1.129 30 I CA 0.374 61.712 61.300 0.062 0.000 1.397 30 I CB 0.246 38.243 38.000 -0.004 0.000 1.399 30 I HN 0.850 nan 8.210 nan 0.000 0.537 31 S N 2.948 118.708 115.700 0.100 0.000 2.512 31 S HA 0.168 4.609 4.470 -0.048 0.000 0.216 31 S C 0.670 175.312 174.600 0.069 0.000 1.006 31 S CA -0.316 57.924 58.200 0.066 0.000 0.915 31 S CB 0.610 63.840 63.200 0.051 0.000 0.824 31 S HN 0.602 nan 8.310 nan 0.000 0.497 32 S N -0.142 115.621 115.700 0.105 0.000 2.537 32 S HA 0.726 5.167 4.470 -0.048 0.000 0.271 32 S C -2.044 172.641 174.600 0.142 0.000 1.148 32 S CA -0.778 57.480 58.200 0.097 0.000 0.868 32 S CB 1.260 64.506 63.200 0.078 0.000 1.115 32 S HN 0.377 nan 8.310 nan 0.000 0.461 33 L N 2.200 123.491 121.223 0.112 0.000 2.436 33 L HA 0.521 4.832 4.340 -0.048 0.000 0.268 33 L C -0.389 176.539 176.870 0.097 0.000 0.974 33 L CA -0.953 53.965 54.840 0.130 0.000 0.826 33 L CB 2.237 44.354 42.059 0.097 0.000 1.291 33 L HN 0.521 nan 8.230 nan 0.000 0.406 34 K N 1.468 121.932 120.400 0.106 0.000 2.339 34 K HA 0.072 4.363 4.320 -0.048 0.000 0.286 34 K C -0.446 176.194 176.600 0.066 0.000 1.050 34 K CA -0.463 55.868 56.287 0.074 0.000 0.956 34 K CB 0.949 33.491 32.500 0.070 0.000 0.990 34 K HN 0.592 nan 8.250 nan 0.000 0.475 35 D N 2.643 123.071 120.400 0.046 0.000 2.487 35 D HA 0.179 4.790 4.640 -0.048 0.000 0.243 35 D C 1.288 177.610 176.300 0.038 0.000 1.154 35 D CA 1.990 56.012 54.000 0.038 0.000 0.876 35 D CB 0.325 41.142 40.800 0.027 0.000 1.161 35 D HN 0.843 nan 8.370 nan 0.000 0.478 36 G N 2.483 111.307 108.800 0.039 0.000 2.168 36 G HA2 -0.185 3.746 3.960 -0.048 0.000 0.263 36 G HA3 -0.185 3.746 3.960 -0.048 0.000 0.263 36 G C 0.719 175.650 174.900 0.051 0.000 0.977 36 G CA 0.293 45.416 45.100 0.038 0.000 0.659 36 G HN 0.848 nan 8.290 nan 0.000 0.533 37 G N -0.965 107.877 108.800 0.069 0.000 2.580 37 G HA2 0.523 4.454 3.960 -0.048 0.000 0.278 37 G HA3 0.523 4.454 3.960 -0.048 0.000 0.278 37 G C 0.931 175.903 174.900 0.120 0.000 1.212 37 G CA 0.298 45.454 45.100 0.095 0.000 0.939 37 G HN 0.314 nan 8.290 nan 0.000 0.513 38 K N 0.023 120.523 120.400 0.167 0.000 2.057 38 K HA -0.078 4.213 4.320 -0.048 0.000 0.207 38 K C 2.850 179.555 176.600 0.175 0.000 1.049 38 K CA 1.333 57.737 56.287 0.194 0.000 0.931 38 K CB -0.163 32.521 32.500 0.307 0.000 0.714 38 K HN 0.426 nan 8.250 nan 0.000 0.440 39 A N 1.685 124.633 122.820 0.213 0.000 1.858 39 A HA -0.153 4.138 4.320 -0.048 0.000 0.216 39 A C 2.421 180.043 177.584 0.063 0.000 1.190 39 A CA 1.960 54.061 52.037 0.107 0.000 0.617 39 A CB -0.886 18.177 19.000 0.104 0.000 0.827 39 A HN 0.333 nan 8.150 nan 0.000 0.443 40 A N -1.034 121.836 122.820 0.083 0.000 1.892 40 A HA -0.235 4.057 4.320 -0.048 0.000 0.218 40 A C 2.077 179.683 177.584 0.036 0.000 1.188 40 A CA 1.824 53.892 52.037 0.052 0.000 0.631 40 A CB -0.556 18.479 19.000 0.058 0.000 0.822 40 A HN 0.533 nan 8.150 nan 0.000 0.447 41 Q N -0.750 119.080 119.800 0.050 0.000 2.224 41 Q HA -0.019 4.292 4.340 -0.048 0.000 0.203 41 Q C 2.019 178.038 176.000 0.030 0.000 0.970 41 Q CA 1.271 57.097 55.803 0.039 0.000 0.865 41 Q CB -0.574 28.194 28.738 0.050 0.000 0.922 41 Q HN 0.679 nan 8.270 nan 0.000 0.445 42 A N 0.907 123.750 122.820 0.037 0.000 2.238 42 A HA -0.016 4.275 4.320 -0.048 0.000 0.208 42 A C 0.599 178.190 177.584 0.011 0.000 1.177 42 A CA 0.456 52.511 52.037 0.030 0.000 0.804 42 A CB -0.233 18.790 19.000 0.038 0.000 0.823 42 A HN 0.403 nan 8.150 nan 0.000 0.482 43 N N -1.596 117.097 118.700 -0.011 0.000 2.776 43 N HA -0.140 4.571 4.740 -0.048 0.000 0.250 43 N C -0.372 175.088 175.510 -0.083 0.000 1.112 43 N CA 0.893 53.904 53.050 -0.064 0.000 0.733 43 N CB -2.021 36.398 38.487 -0.112 0.000 1.097 43 N HN 0.184 nan 8.380 nan 0.000 0.558 44 V N 0.959 120.878 119.914 0.007 0.000 2.655 44 V HA 0.197 4.288 4.120 -0.048 0.000 0.300 44 V C 1.126 177.222 176.094 0.003 0.000 1.044 44 V CA 0.391 62.723 62.300 0.053 0.000 1.095 44 V CB 1.026 32.835 31.823 -0.024 0.000 0.952 44 V HN 0.133 nan 8.190 nan 0.000 0.485 45 R N 3.595 124.106 120.500 0.018 0.000 2.670 45 R HA 0.562 4.873 4.340 -0.048 0.000 0.289 45 R C -0.771 175.540 176.300 0.018 0.000 0.965 45 R CA -1.023 55.078 56.100 0.001 0.000 0.899 45 R CB 2.129 32.413 30.300 -0.027 0.000 1.173 45 R HN 0.564 nan 8.270 nan 0.000 0.456 46 I N 1.781 122.363 120.570 0.019 0.000 2.826 46 I HA -0.129 4.012 4.170 -0.048 0.000 0.295 46 I C 1.386 177.516 176.117 0.021 0.000 1.213 46 I CA 1.645 62.960 61.300 0.026 0.000 1.436 46 I CB 0.350 38.368 38.000 0.029 0.000 1.348 46 I HN 1.073 nan 8.210 nan 0.000 0.570 47 G N 3.879 112.693 108.800 0.023 0.000 2.254 47 G HA2 -0.210 3.721 3.960 -0.048 0.000 0.225 47 G HA3 -0.210 3.721 3.960 -0.048 0.000 0.225 47 G C 0.043 174.958 174.900 0.024 0.000 1.003 47 G CA -0.377 44.735 45.100 0.021 0.000 0.622 47 G HN 0.583 nan 8.290 nan 0.000 0.507 48 D N 0.531 120.951 120.400 0.034 0.000 2.399 48 D HA 0.454 5.065 4.640 -0.048 0.000 0.241 48 D C 0.507 176.811 176.300 0.006 0.000 1.133 48 D CA 0.119 54.150 54.000 0.052 0.000 0.890 48 D CB 1.791 42.671 40.800 0.133 0.000 1.201 48 D HN 0.184 nan 8.370 nan 0.000 0.432 49 V N 2.180 122.089 119.914 -0.008 0.000 2.427 49 V HA 0.152 4.243 4.120 -0.048 0.000 0.286 49 V C 0.233 176.279 176.094 -0.081 0.000 1.034 49 V CA -0.819 61.462 62.300 -0.031 0.000 0.893 49 V CB 1.909 33.723 31.823 -0.014 0.000 0.982 49 V HN 0.235 nan 8.190 nan 0.000 0.452 50 V N 6.966 126.830 119.914 -0.083 0.000 2.427 50 V HA 0.186 4.277 4.120 -0.048 0.000 0.268 50 V C 0.929 176.968 176.094 -0.092 0.000 1.046 50 V CA 0.165 62.395 62.300 -0.117 0.000 0.970 50 V CB 0.975 32.740 31.823 -0.097 0.000 1.001 50 V HN 0.737 nan 8.190 nan 0.000 0.476 51 L N 3.605 124.759 121.223 -0.115 0.000 2.253 51 L HA 0.203 4.514 4.340 -0.048 0.000 0.205 51 L C 0.894 177.718 176.870 -0.078 0.000 1.078 51 L CA 0.605 55.394 54.840 -0.086 0.000 0.805 51 L CB 0.289 42.293 42.059 -0.092 0.000 0.963 51 L HN 0.806 nan 8.230 nan 0.000 0.459 52 S N -0.725 114.915 115.700 -0.099 0.000 2.550 52 S HA 0.671 5.112 4.470 -0.048 0.000 0.270 52 S C -0.941 173.600 174.600 -0.098 0.000 1.145 52 S CA -0.738 57.412 58.200 -0.083 0.000 0.852 52 S CB 2.242 65.397 63.200 -0.075 0.000 1.119 52 S HN 0.037 nan 8.310 nan 0.000 0.465 53 I N 1.507 122.031 120.570 -0.077 0.000 2.439 53 I HA 0.372 4.513 4.170 -0.048 0.000 0.285 53 I C -0.901 175.176 176.117 -0.067 0.000 1.021 53 I CA -0.475 60.776 61.300 -0.081 0.000 1.091 53 I CB 1.606 39.571 38.000 -0.059 0.000 1.242 53 I HN 0.706 nan 8.210 nan 0.000 0.439 54 D N 5.682 126.034 120.400 -0.080 0.000 2.692 54 D HA -0.208 4.403 4.640 -0.048 0.000 0.233 54 D C 1.163 177.435 176.300 -0.046 0.000 1.172 54 D CA 1.874 55.837 54.000 -0.061 0.000 0.636 54 D CB -0.668 40.104 40.800 -0.047 0.000 1.028 54 D HN 1.153 nan 8.370 nan 0.000 0.419 55 G N -1.493 107.276 108.800 -0.051 0.000 2.241 55 G HA2 -0.287 3.644 3.960 -0.048 0.000 0.244 55 G HA3 -0.287 3.644 3.960 -0.048 0.000 0.244 55 G C 0.272 175.151 174.900 -0.036 0.000 0.998 55 G CA 0.155 45.230 45.100 -0.041 0.000 0.621 55 G HN 0.440 nan 8.290 nan 0.000 0.519 56 I N 1.559 122.108 120.570 -0.036 0.000 2.331 56 I HA 0.301 4.442 4.170 -0.048 0.000 0.292 56 I C 0.405 176.503 176.117 -0.032 0.000 0.998 56 I CA -1.690 59.593 61.300 -0.028 0.000 1.267 56 I CB 1.056 39.043 38.000 -0.021 0.000 1.386 56 I HN 0.111 nan 8.210 nan 0.000 0.476 57 N N 4.824 123.508 118.700 -0.026 0.000 2.414 57 N HA 0.026 4.737 4.740 -0.048 0.000 0.268 57 N C 0.593 176.091 175.510 -0.021 0.000 1.286 57 N CA 0.281 53.316 53.050 -0.026 0.000 0.896 57 N CB 1.091 39.566 38.487 -0.019 0.000 1.093 57 N HN 0.727 nan 8.380 nan 0.000 0.480 58 A N 3.876 126.680 122.820 -0.027 0.000 2.267 58 A HA 0.034 4.325 4.320 -0.048 0.000 0.213 58 A C 1.544 179.123 177.584 -0.009 0.000 1.192 58 A CA 0.235 52.260 52.037 -0.021 0.000 0.851 58 A CB -0.003 18.977 19.000 -0.034 0.000 0.881 58 A HN 0.804 nan 8.150 nan 0.000 0.494 59 Q N -0.618 119.177 119.800 -0.009 0.000 2.488 59 Q HA -0.014 4.297 4.340 -0.048 0.000 0.211 59 Q C 1.447 177.455 176.000 0.013 0.000 0.967 59 Q CA 0.820 56.624 55.803 0.000 0.000 0.926 59 Q CB 0.048 28.783 28.738 -0.005 0.000 0.992 59 Q HN 0.631 nan 8.270 nan 0.000 0.506 60 G N -0.658 108.149 108.800 0.012 0.000 3.228 60 G HA2 0.201 4.133 3.960 -0.048 0.000 0.245 60 G HA3 0.201 4.133 3.960 -0.048 0.000 0.245 60 G C 0.314 175.230 174.900 0.026 0.000 1.051 60 G CA -0.407 44.705 45.100 0.019 0.000 0.809 60 G HN 0.076 nan 8.290 nan 0.000 0.531 61 M N 2.657 122.271 119.600 0.024 0.000 2.249 61 M HA 0.178 4.629 4.480 -0.048 0.000 0.340 61 M C 1.323 177.657 176.300 0.056 0.000 1.166 61 M CA 0.027 55.345 55.300 0.030 0.000 1.115 61 M CB 0.671 33.281 32.600 0.017 0.000 1.606 61 M HN 0.217 nan 8.290 nan 0.000 0.448 62 T N -1.935 112.658 114.554 0.064 0.000 2.795 62 T HA -0.027 4.294 4.350 -0.048 0.000 0.314 62 T C 0.910 175.701 174.700 0.152 0.000 1.069 62 T CA -0.102 62.063 62.100 0.109 0.000 1.071 62 T CB 0.495 69.414 68.868 0.086 0.000 0.988 62 T HN 0.791 nan 8.240 nan 0.000 0.543 63 H N 0.631 119.792 119.070 0.151 0.000 2.319 63 H HA -0.087 4.442 4.556 -0.045 0.000 0.297 63 H C 1.901 177.289 175.328 0.100 0.000 1.097 63 H CA 2.264 58.405 56.048 0.155 0.000 1.285 63 H CB -0.234 29.691 29.762 0.272 0.000 1.368 63 H HN 0.482 nan 8.280 nan 0.000 0.495 64 L N 0.839 122.210 121.223 0.248 0.000 2.056 64 L HA -0.110 4.201 4.340 -0.048 0.000 0.207 64 L C 2.035 178.949 176.870 0.073 0.000 1.078 64 L CA 1.775 56.705 54.840 0.150 0.000 0.749 64 L CB -0.550 41.583 42.059 0.124 0.000 0.901 64 L HN 0.362 nan 8.230 nan 0.000 0.433 65 E N -0.444 119.792 120.200 0.061 0.000 2.058 65 E HA -0.269 4.052 4.350 -0.048 0.000 0.194 65 E C 2.175 178.784 176.600 0.015 0.000 0.997 65 E CA 1.377 57.798 56.400 0.034 0.000 0.801 65 E CB -0.345 29.375 29.700 0.032 0.000 0.746 65 E HN 0.668 nan 8.360 nan 0.000 0.450 66 A N 1.073 123.890 122.820 -0.005 0.000 1.877 66 A HA -0.262 4.030 4.320 -0.048 0.000 0.216 66 A C 2.073 179.639 177.584 -0.030 0.000 1.186 66 A CA 1.488 53.507 52.037 -0.031 0.000 0.620 66 A CB -0.511 18.447 19.000 -0.070 0.000 0.822 66 A HN 0.187 nan 8.150 nan 0.000 0.443 67 Q N -0.441 119.327 119.800 -0.053 0.000 2.061 67 Q HA -0.208 4.103 4.340 -0.048 0.000 0.204 67 Q C 1.924 177.932 176.000 0.013 0.000 0.984 67 Q CA 1.575 57.362 55.803 -0.026 0.000 0.846 67 Q CB -0.290 28.447 28.738 -0.002 0.000 0.902 67 Q HN 0.622 nan 8.270 nan 0.000 0.421 68 N N 0.757 119.471 118.700 0.023 0.000 2.120 68 N HA -0.156 4.555 4.740 -0.048 0.000 0.188 68 N C 1.562 177.092 175.510 0.033 0.000 1.024 68 N CA 1.159 54.228 53.050 0.031 0.000 0.852 68 N CB -0.193 38.312 38.487 0.030 0.000 1.003 68 N HN 0.080 nan 8.380 nan 0.000 0.424 69 K N 1.069 121.483 120.400 0.024 0.000 2.026 69 K HA 0.053 4.344 4.320 -0.048 0.000 0.208 69 K C 1.902 178.523 176.600 0.035 0.000 1.048 69 K CA 0.889 57.189 56.287 0.021 0.000 0.929 69 K CB -0.324 32.179 32.500 0.006 0.000 0.713 69 K HN 0.124 nan 8.250 nan 0.000 0.439 70 I N 0.468 121.063 120.570 0.042 0.000 2.286 70 I HA -0.266 3.876 4.170 -0.048 0.000 0.248 70 I C 1.931 178.148 176.117 0.167 0.000 1.115 70 I CA 1.357 62.702 61.300 0.074 0.000 1.392 70 I CB -0.102 37.948 38.000 0.082 0.000 1.065 70 I HN 0.128 nan 8.210 nan 0.000 0.418 71 K N 0.455 120.931 120.400 0.126 0.000 2.296 71 K HA -0.005 4.286 4.320 -0.048 0.000 0.200 71 K C 1.972 178.644 176.600 0.120 0.000 1.048 71 K CA 0.943 57.310 56.287 0.134 0.000 0.966 71 K CB -0.192 32.348 32.500 0.067 0.000 0.754 71 K HN 0.386 nan 8.250 nan 0.000 0.466 72 G N 0.332 109.188 108.800 0.095 0.000 2.650 72 G HA2 -0.110 3.821 3.960 -0.048 0.000 0.214 72 G HA3 -0.110 3.821 3.960 -0.048 0.000 0.214 72 G C 0.184 175.143 174.900 0.098 0.000 1.136 72 G CA -0.153 44.993 45.100 0.077 0.000 0.789 72 G HN 0.234 nan 8.290 nan 0.000 0.536 73 C N 2.176 121.561 119.300 0.141 0.000 2.619 73 C HA 0.635 5.066 4.460 -0.048 0.000 0.389 73 C C 1.197 176.341 174.990 0.257 0.000 1.314 73 C CA -0.106 59.009 59.018 0.162 0.000 1.678 73 C CB -0.903 26.907 27.740 0.117 0.000 2.398 73 C HN 0.581 nan 8.230 nan 0.000 0.582 74 T N 1.073 115.731 114.554 0.174 0.000 2.934 74 T HA 0.591 4.912 4.350 -0.048 0.000 0.283 74 T C 1.250 176.060 174.700 0.184 0.000 1.005 74 T CA 0.464 62.665 62.100 0.170 0.000 1.041 74 T CB 0.708 69.632 68.868 0.094 0.000 1.042 74 T HN 1.443 nan 8.240 nan 0.000 0.505 75 G N 0.812 109.724 108.800 0.187 0.000 5.229 75 G HA2 -0.169 3.762 3.960 -0.048 0.000 0.250 75 G HA3 -0.169 3.762 3.960 -0.048 0.000 0.250 75 G C 0.666 175.702 174.900 0.226 0.000 1.380 75 G CA 1.119 46.316 45.100 0.160 0.000 0.933 75 G HN 1.697 nan 8.290 nan 0.000 0.731 76 S N -0.560 115.245 115.700 0.175 0.000 2.541 76 S HA 0.649 5.090 4.470 -0.048 0.000 0.280 76 S C -1.178 173.369 174.600 -0.088 0.000 1.112 76 S CA -0.339 57.919 58.200 0.096 0.000 0.925 76 S CB 1.499 64.718 63.200 0.031 0.000 1.067 76 S HN 1.276 nan 8.310 nan 0.000 0.479 77 L N 5.454 126.407 121.223 -0.450 0.000 2.255 77 L HA 0.546 4.857 4.340 -0.048 0.000 0.289 77 L C -0.775 175.872 176.870 -0.371 0.000 1.046 77 L CA -0.140 54.325 54.840 -0.625 0.000 0.816 77 L CB 0.449 41.656 42.059 -1.419 0.000 1.197 77 L HN 0.583 nan 8.230 nan 0.000 0.427 78 N N 7.169 125.730 118.700 -0.232 0.000 2.426 78 N HA 0.519 5.230 4.740 -0.048 0.000 0.275 78 N C -0.852 174.545 175.510 -0.188 0.000 1.019 78 N CA -0.160 52.784 53.050 -0.177 0.000 0.941 78 N CB 1.698 40.117 38.487 -0.114 0.000 1.123 78 N HN 0.601 nan 8.380 nan 0.000 0.486 79 M N 0.608 120.084 119.600 -0.206 0.000 2.501 79 M HA 0.313 4.765 4.480 -0.048 0.000 0.293 79 M C -0.678 175.476 176.300 -0.243 0.000 1.192 79 M CA -0.634 54.535 55.300 -0.218 0.000 0.886 79 M CB 2.585 35.025 32.600 -0.266 0.000 1.710 79 M HN 0.186 nan 8.290 nan 0.000 0.457 80 T N 2.843 117.256 114.554 -0.234 0.000 2.823 80 T HA 0.797 5.118 4.350 -0.048 0.000 0.279 80 T C -0.848 173.647 174.700 -0.342 0.000 0.998 80 T CA -0.536 61.396 62.100 -0.280 0.000 0.994 80 T CB 1.157 69.918 68.868 -0.179 0.000 0.960 80 T HN 0.341 nan 8.240 nan 0.000 0.448 81 L N 2.028 122.926 121.223 -0.543 0.000 2.327 81 L HA 0.599 4.910 4.340 -0.048 0.000 0.258 81 L C -0.174 176.491 176.870 -0.342 0.000 1.024 81 L CA -0.842 53.692 54.840 -0.509 0.000 0.825 81 L CB 2.009 43.626 42.059 -0.736 0.000 1.386 81 L HN 0.497 nan 8.230 nan 0.000 0.417 82 Q N 1.301 121.025 119.800 -0.126 0.000 2.322 82 Q HA 0.421 4.732 4.340 -0.048 0.000 0.265 82 Q C -0.944 175.118 176.000 0.102 0.000 0.985 82 Q CA -0.935 54.871 55.803 0.005 0.000 0.849 82 Q CB 1.275 30.004 28.738 -0.014 0.000 1.274 82 Q HN 0.351 nan 8.270 nan 0.000 0.449 83 R N 2.906 123.506 120.500 0.166 0.000 2.421 83 R HA 0.050 4.361 4.340 -0.048 0.000 0.305 83 R C -0.288 176.051 176.300 0.066 0.000 1.039 83 R CA 0.490 56.675 56.100 0.142 0.000 1.003 83 R CB 0.436 30.783 30.300 0.078 0.000 0.959 83 R HN 0.778 nan 8.270 nan 0.000 0.427 84 E N 0.259 120.491 120.200 0.052 0.000 2.921 84 E HA 0.035 4.357 4.350 -0.048 0.000 0.203 84 E C 0.249 176.861 176.600 0.019 0.000 0.975 84 E CA 0.046 56.463 56.400 0.028 0.000 1.225 84 E CB 0.789 30.503 29.700 0.024 0.000 1.048 84 E HN 0.560 nan 8.360 nan 0.000 0.477 85 S N -0.559 115.149 115.700 0.014 0.000 2.524 85 S HA 0.104 4.545 4.470 -0.048 0.000 0.215 85 S C 0.521 175.116 174.600 -0.007 0.000 0.986 85 S CA -0.299 57.902 58.200 0.002 0.000 0.911 85 S CB 0.298 63.495 63.200 -0.005 0.000 0.805 85 S HN 0.032 nan 8.310 nan 0.000 0.501 86 D N 2.663 123.058 120.400 -0.008 0.000 2.339 86 D HA 0.353 4.964 4.640 -0.048 0.000 0.241 86 D C 0.096 176.393 176.300 -0.004 0.000 1.183 86 D CA 0.001 53.994 54.000 -0.011 0.000 0.859 86 D CB 1.107 41.899 40.800 -0.014 0.000 1.067 86 D HN 0.316 nan 8.370 nan 0.000 0.484 87 L N 0.000 121.220 121.223 -0.005 0.000 2.949 87 L HA 0.000 4.311 4.340 -0.048 0.000 0.249 87 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 87 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 87 L HN 0.000 nan 8.230 nan 0.000 0.502