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 3p0c_1_A DATA FIRST_RESID 11 DATA SEQUENCE NLYFQSMEAR VVGSELVDTY TVYIIQVTDG SHEWTVKHRY SDFHDLHEKL DATA SEQUENCE VAERKIDKNL LPPKKIIGKN SRSLVEKREK DLEVYLQKLL AAFPGVTPRV DATA SEQUENCE LAHFLHFHFY E 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.615 175.510 0.175 0.000 1.280 11 N CA 0.000 53.133 53.050 0.139 0.000 0.885 11 N CB 0.000 38.536 38.487 0.082 0.000 1.341 12 L N 2.679 123.969 121.223 0.111 0.000 2.278 12 L HA 0.307 4.643 4.340 -0.006 0.000 0.287 12 L C -0.040 176.898 176.870 0.114 0.000 1.072 12 L CA -0.131 54.745 54.840 0.059 0.000 0.819 12 L CB 0.551 42.632 42.059 0.037 0.000 1.176 12 L HN 0.744 nan 8.230 nan 0.000 0.435 13 Y N 0.857 121.184 120.300 0.045 0.000 2.437 13 Y HA 0.358 4.905 4.550 -0.006 0.000 0.266 13 Y C 0.206 176.056 175.900 -0.085 0.000 1.077 13 Y CA -1.046 57.023 58.100 -0.052 0.000 1.235 13 Y CB -0.230 38.147 38.460 -0.138 0.000 1.303 13 Y HN 0.126 nan 8.280 nan 0.000 0.536 14 F N 3.815 123.580 119.950 -0.309 0.000 2.543 14 F HA 0.217 4.741 4.527 -0.006 0.000 0.375 14 F C 0.995 176.790 175.800 -0.009 0.000 1.075 14 F CA 0.136 58.064 58.000 -0.120 0.000 1.225 14 F CB 0.572 39.469 39.000 -0.173 0.000 1.099 14 F HN 0.154 nan 8.300 nan 0.000 0.561 15 Q N 1.127 121.050 119.800 0.206 0.000 2.247 15 Q HA 0.291 4.628 4.340 -0.006 0.000 0.184 15 Q C 0.130 176.224 176.000 0.156 0.000 1.067 15 Q CA -0.785 55.109 55.803 0.152 0.000 1.115 15 Q CB 0.813 29.624 28.738 0.122 0.000 1.147 15 Q HN 0.746 nan 8.270 nan 0.000 0.599 16 S N -0.291 115.479 115.700 0.117 0.000 2.576 16 S HA 0.393 4.859 4.470 -0.006 0.000 0.276 16 S C -0.234 174.423 174.600 0.095 0.000 1.339 16 S CA -0.293 57.966 58.200 0.099 0.000 1.039 16 S CB 0.524 63.767 63.200 0.072 0.000 0.902 16 S HN 0.455 nan 8.310 nan 0.000 0.516 17 M N 1.478 121.120 119.600 0.071 0.000 2.619 17 M HA 0.483 4.959 4.480 -0.006 0.000 0.297 17 M C -0.741 175.552 176.300 -0.011 0.000 1.229 17 M CA -0.415 54.904 55.300 0.030 0.000 0.860 17 M CB 2.646 35.266 32.600 0.033 0.000 1.741 17 M HN 0.794 nan 8.290 nan 0.000 0.462 18 E N 0.609 120.769 120.200 -0.067 0.000 2.256 18 E HA 0.802 5.148 4.350 -0.006 0.000 0.267 18 E C -1.487 175.040 176.600 -0.122 0.000 0.892 18 E CA -0.777 55.579 56.400 -0.072 0.000 0.775 18 E CB 2.474 32.136 29.700 -0.064 0.000 1.207 18 E HN 0.658 nan 8.360 nan 0.000 0.420 19 A N 2.820 125.595 122.820 -0.075 0.000 2.515 19 A HA 0.742 5.058 4.320 -0.006 0.000 0.298 19 A C -1.032 176.539 177.584 -0.022 0.000 1.059 19 A CA -0.659 51.337 52.037 -0.068 0.000 0.698 19 A CB 1.556 20.552 19.000 -0.007 0.000 1.289 19 A HN 0.547 nan 8.150 nan 0.000 0.404 20 R N 0.660 121.152 120.500 -0.013 0.000 2.725 20 R HA 0.539 4.875 4.340 -0.006 0.000 0.277 20 R C -1.483 174.855 176.300 0.064 0.000 0.987 20 R CA -0.817 55.295 56.100 0.020 0.000 0.901 20 R CB 2.438 32.738 30.300 -0.000 0.000 1.207 20 R HN 0.489 nan 8.270 nan 0.000 0.463 21 V N 4.009 123.977 119.914 0.091 0.000 2.387 21 V HA 0.024 4.140 4.120 -0.006 0.000 0.260 21 V C 1.275 177.438 176.094 0.114 0.000 1.054 21 V CA 0.008 62.392 62.300 0.141 0.000 0.967 21 V CB 0.982 32.895 31.823 0.150 0.000 1.036 21 V HN 0.718 nan 8.190 nan 0.000 0.481 22 V N 2.184 122.163 119.914 0.109 0.000 3.660 22 V HA 0.726 4.843 4.120 -0.006 0.000 0.276 22 V C 0.790 176.935 176.094 0.085 0.000 1.317 22 V CA 0.961 63.307 62.300 0.078 0.000 1.097 22 V CB -0.147 31.706 31.823 0.051 0.000 0.863 22 V HN 0.881 nan 8.190 nan 0.000 0.438 23 G N -0.171 108.700 108.800 0.117 0.000 2.427 23 G HA2 0.620 4.577 3.960 -0.006 0.000 0.306 23 G HA3 0.620 4.577 3.960 -0.006 0.000 0.306 23 G C -0.998 173.955 174.900 0.089 0.000 1.280 23 G CA 0.140 45.294 45.100 0.090 0.000 0.837 23 G HN 1.242 nan 8.290 nan 0.000 0.482 24 S N -1.288 114.406 115.700 -0.009 0.000 2.615 24 S HA 0.754 5.220 4.470 -0.006 0.000 0.268 24 S C -1.422 173.100 174.600 -0.129 0.000 1.146 24 S CA -0.024 58.082 58.200 -0.157 0.000 0.818 24 S CB 2.038 64.963 63.200 -0.459 0.000 1.111 24 S HN 1.633 nan 8.310 nan 0.000 0.465 25 E N 0.033 120.135 120.200 -0.164 0.000 2.392 25 E HA 0.696 5.042 4.350 -0.006 0.000 0.279 25 E C -2.010 174.524 176.600 -0.111 0.000 0.964 25 E CA -1.181 55.161 56.400 -0.097 0.000 0.777 25 E CB 1.790 31.468 29.700 -0.037 0.000 1.249 25 E HN 0.639 nan 8.360 nan 0.000 0.449 26 L N 3.186 124.362 121.223 -0.079 0.000 2.427 26 L HA 0.329 4.665 4.340 -0.006 0.000 0.264 26 L C -0.884 175.959 176.870 -0.045 0.000 0.989 26 L CA -0.287 54.511 54.840 -0.071 0.000 0.865 26 L CB 1.507 43.515 42.059 -0.086 0.000 1.209 26 L HN 0.673 nan 8.230 nan 0.000 0.430 27 V N 3.379 123.278 119.914 -0.025 0.000 2.581 27 V HA 0.176 4.293 4.120 -0.006 0.000 0.240 27 V C 0.974 177.053 176.094 -0.024 0.000 1.054 27 V CA 1.149 63.438 62.300 -0.019 0.000 1.076 27 V CB -0.063 31.758 31.823 -0.003 0.000 0.748 27 V HN 0.728 nan 8.190 nan 0.000 0.474 28 D N -0.384 120.004 120.400 -0.020 0.000 3.059 28 D HA 0.134 4.770 4.640 -0.006 0.000 0.231 28 D C 1.761 178.005 176.300 -0.094 0.000 1.331 28 D CA 1.153 55.130 54.000 -0.038 0.000 1.288 28 D CB 0.246 41.044 40.800 -0.005 0.000 0.922 28 D HN 0.225 nan 8.370 nan 0.000 0.197 29 T N -0.687 113.780 114.554 -0.144 0.000 3.046 29 T HA 0.094 4.441 4.350 -0.006 0.000 0.242 29 T C 0.011 174.427 174.700 -0.475 0.000 1.018 29 T CA 0.495 62.372 62.100 -0.373 0.000 1.131 29 T CB 0.280 68.803 68.868 -0.575 0.000 0.904 29 T HN 0.054 nan 8.240 nan 0.000 0.459 30 Y N 1.588 121.864 120.300 -0.041 0.000 2.364 30 Y HA 0.467 5.016 4.550 -0.003 0.000 0.340 30 Y C 0.492 176.331 175.900 -0.102 0.000 0.975 30 Y CA -1.334 56.724 58.100 -0.069 0.000 1.089 30 Y CB 0.886 39.307 38.460 -0.065 0.000 1.192 30 Y HN -0.147 nan 8.280 nan 0.000 0.454 31 T N 3.412 117.966 114.554 -0.000 0.000 2.902 31 T HA 0.256 4.602 4.350 -0.006 0.000 0.301 31 T C -0.203 174.411 174.700 -0.143 0.000 1.012 31 T CA -0.075 61.927 62.100 -0.164 0.000 1.151 31 T CB 0.039 68.715 68.868 -0.321 0.000 0.946 31 T HN 0.307 nan 8.240 nan 0.000 0.542 32 V N 4.586 124.402 119.914 -0.163 0.000 2.459 32 V HA 0.373 4.490 4.120 -0.006 0.000 0.295 32 V C -0.747 175.269 176.094 -0.130 0.000 1.029 32 V CA -0.892 61.399 62.300 -0.014 0.000 0.874 32 V CB 0.954 32.858 31.823 0.134 0.000 0.985 32 V HN 0.759 nan 8.190 nan 0.000 0.438 33 Y N 4.257 124.682 120.300 0.207 0.000 2.334 33 Y HA 0.585 5.132 4.550 -0.005 0.000 0.328 33 Y C 0.336 176.375 175.900 0.232 0.000 1.130 33 Y CA -0.548 57.685 58.100 0.222 0.000 1.163 33 Y CB 1.471 40.110 38.460 0.298 0.000 1.207 33 Y HN 0.442 nan 8.280 nan 0.000 0.471 34 I N 5.229 125.977 120.570 0.295 0.000 2.330 34 I HA 0.263 4.429 4.170 -0.006 0.000 0.289 34 I C -0.920 175.326 176.117 0.216 0.000 1.001 34 I CA -0.414 61.016 61.300 0.217 0.000 1.193 34 I CB 0.591 38.674 38.000 0.139 0.000 1.345 34 I HN 0.338 nan 8.210 nan 0.000 0.461 35 I N 6.171 126.857 120.570 0.193 0.000 2.362 35 I HA 0.304 4.471 4.170 -0.006 0.000 0.289 35 I C -0.050 176.077 176.117 0.017 0.000 0.994 35 I CA -0.522 60.870 61.300 0.152 0.000 1.158 35 I CB 1.401 39.535 38.000 0.223 0.000 1.315 35 I HN 0.661 nan 8.210 nan 0.000 0.451 36 Q N 5.013 124.795 119.800 -0.029 0.000 2.279 36 Q HA 0.553 4.890 4.340 -0.006 0.000 0.256 36 Q C -1.370 174.458 176.000 -0.287 0.000 0.937 36 Q CA -0.329 55.388 55.803 -0.143 0.000 0.933 36 Q CB 1.486 30.172 28.738 -0.087 0.000 1.189 36 Q HN 0.544 nan 8.270 nan 0.000 0.417 37 V N 2.834 122.382 119.914 -0.609 0.000 2.769 37 V HA 0.607 4.723 4.120 -0.006 0.000 0.312 37 V C -0.291 175.164 176.094 -1.065 0.000 1.061 37 V CA -0.719 61.052 62.300 -0.882 0.000 0.931 37 V CB 2.072 33.108 31.823 -1.311 0.000 1.010 37 V HN 0.839 nan 8.190 nan 0.000 0.433 38 T N 0.839 114.971 114.554 -0.703 0.000 2.912 38 T HA 0.451 4.797 4.350 -0.006 0.000 0.299 38 T C -0.533 174.038 174.700 -0.215 0.000 1.052 38 T CA -0.397 61.418 62.100 -0.476 0.000 0.996 38 T CB 1.607 70.355 68.868 -0.200 0.000 1.070 38 T HN 0.925 nan 8.240 nan 0.000 0.465 39 D N 1.473 121.905 120.400 0.053 0.000 2.440 39 D HA 0.313 4.949 4.640 -0.006 0.000 0.216 39 D C 1.474 177.847 176.300 0.123 0.000 1.150 39 D CA 0.527 54.628 54.000 0.168 0.000 0.832 39 D CB -0.064 40.956 40.800 0.367 0.000 0.992 39 D HN 0.991 nan 8.370 nan 0.000 0.502 40 G N -0.020 108.822 108.800 0.070 0.000 2.299 40 G HA2 -0.374 3.582 3.960 -0.006 0.000 0.237 40 G HA3 -0.374 3.582 3.960 -0.006 0.000 0.237 40 G C 1.401 176.311 174.900 0.016 0.000 1.027 40 G CA 0.485 45.607 45.100 0.037 0.000 0.619 40 G HN 0.370 nan 8.290 nan 0.000 0.513 41 S N -0.246 115.474 115.700 0.034 0.000 2.427 41 S HA 0.270 4.736 4.470 -0.006 0.000 0.224 41 S C 0.817 175.207 174.600 -0.351 0.000 1.047 41 S CA 0.783 58.900 58.200 -0.139 0.000 0.953 41 S CB 0.039 63.188 63.200 -0.085 0.000 0.824 41 S HN 0.734 nan 8.310 nan 0.000 0.502 42 H N 0.091 119.299 119.070 0.230 0.000 2.894 42 H HA 0.574 5.126 4.556 -0.006 0.000 0.368 42 H C -0.905 174.610 175.328 0.310 0.000 1.181 42 H CA -0.602 55.615 56.048 0.280 0.000 1.146 42 H CB 1.641 31.591 29.762 0.314 0.000 1.839 42 H HN 0.140 nan 8.280 nan 0.000 0.557 43 E N 1.027 121.461 120.200 0.389 0.000 2.248 43 E HA 0.384 4.731 4.350 -0.006 0.000 0.267 43 E C -1.481 175.297 176.600 0.298 0.000 0.877 43 E CA -0.736 55.757 56.400 0.155 0.000 0.759 43 E CB 2.167 31.888 29.700 0.034 0.000 1.182 43 E HN 0.522 nan 8.360 nan 0.000 0.418 44 W N 1.380 122.664 121.300 -0.027 0.000 2.988 44 W HA 0.607 5.263 4.660 -0.007 0.000 0.355 44 W C -1.501 174.984 176.519 -0.056 0.000 1.233 44 W CA -0.809 56.504 57.345 -0.053 0.000 1.176 44 W CB 0.317 29.708 29.460 -0.115 0.000 1.477 44 W HN 0.393 nan 8.180 nan 0.000 0.582 45 T N 0.053 114.708 114.554 0.168 0.000 2.885 45 T HA 0.742 5.088 4.350 -0.006 0.000 0.285 45 T C -0.646 174.139 174.700 0.142 0.000 1.019 45 T CA -0.624 61.523 62.100 0.078 0.000 1.010 45 T CB 1.268 70.199 68.868 0.106 0.000 1.022 45 T HN 1.378 nan 8.240 nan 0.000 0.466 46 V N -0.676 119.266 119.914 0.046 0.000 2.864 46 V HA 0.758 4.874 4.120 -0.006 0.000 0.314 46 V C -0.789 175.349 176.094 0.073 0.000 1.073 46 V CA -1.320 60.929 62.300 -0.085 0.000 0.956 46 V CB 1.662 33.337 31.823 -0.246 0.000 1.023 46 V HN 0.972 nan 8.190 nan 0.000 0.435 47 K N 2.397 122.904 120.400 0.177 0.000 2.206 47 K HA 0.676 4.992 4.320 -0.006 0.000 0.264 47 K C -1.228 175.321 176.600 -0.085 0.000 0.967 47 K CA -0.656 55.719 56.287 0.146 0.000 0.844 47 K CB 1.111 33.766 32.500 0.259 0.000 1.099 47 K HN 0.842 nan 8.250 nan 0.000 0.441 48 H N 1.543 120.841 119.070 0.380 0.000 2.930 48 H HA 0.343 4.895 4.556 -0.007 0.000 0.371 48 H C -0.480 175.081 175.328 0.388 0.000 1.169 48 H CA -0.760 55.469 56.048 0.302 0.000 1.157 48 H CB 1.739 31.484 29.762 -0.028 0.000 1.789 48 H HN 0.438 nan 8.280 nan 0.000 0.547 49 R N 0.579 121.245 120.500 0.276 0.000 2.553 49 R HA 0.239 4.576 4.340 -0.006 0.000 0.263 49 R C 1.118 177.777 176.300 0.598 0.000 1.066 49 R CA -0.596 55.673 56.100 0.281 0.000 1.135 49 R CB 1.269 31.487 30.300 -0.137 0.000 1.148 49 R HN 0.627 nan 8.270 nan 0.000 0.558 50 Y N 0.566 121.084 120.300 0.363 0.000 2.102 50 Y HA -0.339 4.209 4.550 -0.004 0.000 0.280 50 Y C 2.680 178.795 175.900 0.359 0.000 1.178 50 Y CA 1.389 59.678 58.100 0.316 0.000 1.146 50 Y CB -0.021 38.562 38.460 0.204 0.000 0.968 50 Y HN 0.703 nan 8.280 nan 0.000 0.504 51 S N -0.301 115.593 115.700 0.323 0.000 2.399 51 S HA -0.197 4.270 4.470 -0.006 0.000 0.231 51 S C 1.365 176.103 174.600 0.231 0.000 1.022 51 S CA 1.479 59.786 58.200 0.178 0.000 0.983 51 S CB -0.423 62.745 63.200 -0.053 0.000 0.803 51 S HN 0.427 nan 8.310 nan 0.000 0.480 52 D N 1.032 121.586 120.400 0.257 0.000 2.144 52 D HA -0.023 4.613 4.640 -0.006 0.000 0.200 52 D C 1.563 178.007 176.300 0.240 0.000 0.978 52 D CA 1.011 55.175 54.000 0.273 0.000 0.833 52 D CB -0.445 40.556 40.800 0.337 0.000 0.961 52 D HN 0.478 nan 8.370 nan 0.000 0.470 53 F N 0.980 121.067 119.950 0.228 0.000 2.186 53 F HA -0.126 4.397 4.527 -0.006 0.000 0.299 53 F C 2.613 178.344 175.800 -0.116 0.000 1.090 53 F CA 0.982 58.971 58.000 -0.020 0.000 1.307 53 F CB -0.303 38.655 39.000 -0.070 0.000 1.019 53 F HN 0.107 nan 8.300 nan 0.000 0.489 54 H N -0.086 119.063 119.070 0.131 0.000 2.357 54 H HA -0.134 4.418 4.556 -0.007 0.000 0.301 54 H C 1.674 177.050 175.328 0.081 0.000 1.082 54 H CA 1.710 57.792 56.048 0.057 0.000 1.342 54 H CB -0.320 29.451 29.762 0.015 0.000 1.389 54 H HN 0.223 nan 8.280 nan 0.000 0.511 55 D N 0.912 121.421 120.400 0.182 0.000 2.092 55 D HA -0.146 4.491 4.640 -0.006 0.000 0.193 55 D C 2.387 178.717 176.300 0.049 0.000 0.994 55 D CA 0.526 54.591 54.000 0.108 0.000 0.828 55 D CB -0.666 40.198 40.800 0.108 0.000 0.963 55 D HN 0.176 nan 8.370 nan 0.000 0.450 56 L N 0.588 121.800 121.223 -0.019 0.000 1.990 56 L HA -0.242 4.095 4.340 -0.006 0.000 0.213 56 L C 2.316 179.157 176.870 -0.048 0.000 1.072 56 L CA 2.040 56.792 54.840 -0.146 0.000 0.755 56 L CB -0.994 40.731 42.059 -0.558 0.000 0.889 56 L HN 0.105 nan 8.230 nan 0.000 0.432 57 H N -0.573 118.459 119.070 -0.064 0.000 2.319 57 H HA -0.160 4.393 4.556 -0.006 0.000 0.299 57 H C 2.180 177.512 175.328 0.007 0.000 1.092 57 H CA 2.148 58.199 56.048 0.006 0.000 1.302 57 H CB -0.102 29.644 29.762 -0.026 0.000 1.373 57 H HN 0.401 nan 8.280 nan 0.000 0.497 58 E N 0.207 120.427 120.200 0.034 0.000 2.110 58 E HA -0.178 4.168 4.350 -0.006 0.000 0.193 58 E C 2.256 178.822 176.600 -0.056 0.000 0.988 58 E CA 1.253 57.645 56.400 -0.012 0.000 0.804 58 E CB -0.208 29.530 29.700 0.064 0.000 0.745 58 E HN 0.596 nan 8.360 nan 0.000 0.458 59 K N -0.027 120.347 120.400 -0.043 0.000 2.057 59 K HA -0.022 4.295 4.320 -0.006 0.000 0.206 59 K C 2.296 178.854 176.600 -0.070 0.000 1.050 59 K CA 1.036 57.294 56.287 -0.047 0.000 0.935 59 K CB -0.184 32.294 32.500 -0.038 0.000 0.715 59 K HN 0.204 nan 8.250 nan 0.000 0.439 60 L N 0.397 121.564 121.223 -0.094 0.000 2.093 60 L HA -0.160 4.177 4.340 -0.006 0.000 0.208 60 L C 2.329 179.143 176.870 -0.092 0.000 1.085 60 L CA 0.642 55.436 54.840 -0.077 0.000 0.755 60 L CB -0.290 41.742 42.059 -0.045 0.000 0.904 60 L HN 0.018 nan 8.230 nan 0.000 0.435 61 V N 0.136 119.938 119.914 -0.187 0.000 2.295 61 V HA -0.306 3.810 4.120 -0.006 0.000 0.246 61 V C 2.747 178.794 176.094 -0.078 0.000 1.049 61 V CA 1.905 64.106 62.300 -0.163 0.000 1.024 61 V CB -0.784 30.897 31.823 -0.237 0.000 0.648 61 V HN 0.490 nan 8.190 nan 0.000 0.447 62 A N -0.507 122.274 122.820 -0.066 0.000 1.972 62 A HA -0.218 4.099 4.320 -0.006 0.000 0.219 62 A C 1.922 179.490 177.584 -0.026 0.000 1.169 62 A CA 1.713 53.729 52.037 -0.036 0.000 0.635 62 A CB -0.397 18.587 19.000 -0.028 0.000 0.810 62 A HN 0.673 nan 8.150 nan 0.000 0.446 63 E N -1.025 119.158 120.200 -0.028 0.000 2.403 63 E HA 0.129 4.476 4.350 -0.006 0.000 0.188 63 E C -0.205 176.393 176.600 -0.002 0.000 1.056 63 E CA -0.184 56.207 56.400 -0.016 0.000 0.892 63 E CB 0.083 29.769 29.700 -0.023 0.000 1.049 63 E HN 0.268 nan 8.360 nan 0.000 0.465 64 R N 0.299 120.796 120.500 -0.006 0.000 3.416 64 R HA -0.220 4.117 4.340 -0.006 0.000 0.263 64 R C 0.666 176.986 176.300 0.033 0.000 1.053 64 R CA 1.198 57.301 56.100 0.005 0.000 0.705 64 R CB -2.835 27.468 30.300 0.006 0.000 1.124 64 R HN 0.433 nan 8.270 nan 0.000 0.444 65 K N -0.519 119.916 120.400 0.059 0.000 2.335 65 K HA 0.317 4.634 4.320 -0.006 0.000 0.195 65 K C 1.233 177.924 176.600 0.153 0.000 1.058 65 K CA 1.254 57.644 56.287 0.171 0.000 0.988 65 K CB 0.432 33.065 32.500 0.223 0.000 0.880 65 K HN 0.687 nan 8.250 nan 0.000 0.513 66 I N -3.418 117.183 120.570 0.052 0.000 3.042 66 I HA 0.430 4.597 4.170 -0.006 0.000 0.310 66 I C -0.773 175.322 176.117 -0.038 0.000 1.117 66 I CA -1.169 60.113 61.300 -0.030 0.000 1.003 66 I CB 1.581 39.565 38.000 -0.026 0.000 1.228 66 I HN -0.148 nan 8.210 nan 0.000 0.443 67 D N 1.753 122.131 120.400 -0.036 0.000 2.382 67 D HA 0.448 5.084 4.640 -0.006 0.000 0.245 67 D C 0.978 177.286 176.300 0.013 0.000 1.120 67 D CA 0.177 54.169 54.000 -0.014 0.000 0.890 67 D CB 1.313 42.105 40.800 -0.014 0.000 1.201 67 D HN 1.000 nan 8.370 nan 0.000 0.433 68 K N 0.058 120.465 120.400 0.012 0.000 2.360 68 K HA -0.058 4.258 4.320 -0.006 0.000 0.201 68 K C 2.244 178.889 176.600 0.076 0.000 1.046 68 K CA 1.832 58.145 56.287 0.043 0.000 0.945 68 K CB -1.706 30.809 32.500 0.025 0.000 0.750 68 K HN 0.848 nan 8.250 nan 0.000 0.464 69 N N 0.590 119.319 118.700 0.048 0.000 2.058 69 N HA 0.036 4.772 4.740 -0.006 0.000 0.191 69 N C 1.153 176.698 175.510 0.057 0.000 1.037 69 N CA 1.216 54.289 53.050 0.038 0.000 0.848 69 N CB -0.380 38.115 38.487 0.014 0.000 1.021 69 N HN 0.510 nan 8.380 nan 0.000 0.422 70 L N 1.003 122.277 121.223 0.085 0.000 2.455 70 L HA 0.481 4.818 4.340 -0.006 0.000 0.272 70 L C -0.325 176.659 176.870 0.190 0.000 1.174 70 L CA 0.051 54.965 54.840 0.122 0.000 0.869 70 L CB 0.205 42.335 42.059 0.118 0.000 1.130 70 L HN 0.465 nan 8.230 nan 0.000 0.474 71 L N 6.397 127.635 121.223 0.024 0.000 2.388 71 L HA 0.613 4.949 4.340 -0.006 0.000 0.264 71 L C -2.245 174.266 176.870 -0.599 0.000 0.998 71 L CA -1.904 52.754 54.840 -0.303 0.000 0.817 71 L CB 2.279 44.219 42.059 -0.199 0.000 1.338 71 L HN 0.521 nan 8.230 nan 0.000 0.414 72 P HA 0.307 nan 4.420 nan 0.000 0.276 72 P C -2.632 174.128 177.300 -0.900 0.000 1.261 72 P CA -1.669 60.476 63.100 -1.591 0.000 0.800 72 P CB -0.420 30.191 31.700 -1.816 0.000 1.066 73 P HA 0.096 nan 4.420 nan 0.000 0.262 73 P C -0.053 176.993 177.300 -0.423 0.000 1.182 73 P CA 0.434 63.162 63.100 -0.620 0.000 0.761 73 P CB -0.427 30.738 31.700 -0.891 0.000 0.795 74 K N 1.876 122.160 120.400 -0.194 0.000 2.511 74 K HA 0.333 4.650 4.320 -0.006 0.000 0.280 74 K C 0.725 177.331 176.600 0.009 0.000 1.008 74 K CA 0.354 56.611 56.287 -0.050 0.000 1.050 74 K CB -1.186 31.295 32.500 -0.030 0.000 0.889 74 K HN 0.666 nan 8.250 nan 0.000 0.484 75 K N 2.587 122.971 120.400 -0.026 0.000 2.451 75 K HA 0.383 4.699 4.320 -0.006 0.000 0.280 75 K C 0.338 177.011 176.600 0.123 0.000 1.020 75 K CA -0.064 56.253 56.287 0.050 0.000 1.008 75 K CB -0.295 32.098 32.500 -0.178 0.000 0.917 75 K HN 0.626 nan 8.250 nan 0.000 0.478 76 I N 2.644 123.348 120.570 0.223 0.000 2.598 76 I HA 0.066 4.232 4.170 -0.006 0.000 0.284 76 I C 0.349 176.528 176.117 0.103 0.000 1.140 76 I CA -0.057 61.332 61.300 0.148 0.000 1.420 76 I CB 0.504 38.586 38.000 0.136 0.000 1.387 76 I HN 0.564 nan 8.210 nan 0.000 0.553 77 I N 6.802 127.411 120.570 0.065 0.000 2.379 77 I HA 0.340 4.507 4.170 -0.006 0.000 0.290 77 I C 0.979 177.118 176.117 0.037 0.000 1.063 77 I CA 0.577 61.906 61.300 0.047 0.000 1.351 77 I CB 0.220 38.237 38.000 0.029 0.000 1.410 77 I HN 0.915 nan 8.210 nan 0.000 0.505 78 G N 3.631 112.453 108.800 0.036 0.000 2.527 78 G HA2 -0.118 3.838 3.960 -0.006 0.000 0.227 78 G HA3 -0.118 3.838 3.960 -0.006 0.000 0.227 78 G C -0.064 174.817 174.900 -0.030 0.000 1.291 78 G CA -0.308 44.794 45.100 0.004 0.000 0.904 78 G HN 0.788 nan 8.290 nan 0.000 0.577 79 K N 0.341 120.710 120.400 -0.053 0.000 2.416 79 K HA 0.474 4.790 4.320 -0.006 0.000 0.283 79 K C 0.626 177.182 176.600 -0.074 0.000 1.037 79 K CA 0.727 56.959 56.287 -0.091 0.000 0.995 79 K CB -0.444 nan 32.500 nan 0.000 0.938 79 K HN 0.778 nan 8.250 nan 0.000 0.475 80 N N 1.102 119.737 118.700 -0.109 0.000 2.518 80 N HA 0.219 4.955 4.740 -0.006 0.000 0.266 80 N C -0.182 175.287 175.510 -0.069 0.000 1.196 80 N CA 0.091 53.096 53.050 -0.076 0.000 0.947 80 N CB 0.848 39.282 38.487 -0.089 0.000 1.098 80 N HN 0.812 nan 8.380 nan 0.000 0.450 81 S N 0.911 116.582 115.700 -0.048 0.000 2.599 81 S HA 0.395 4.861 4.470 -0.006 0.000 0.294 81 S C -0.320 174.255 174.600 -0.042 0.000 1.094 81 S CA -1.045 57.130 58.200 -0.043 0.000 0.931 81 S CB 2.173 65.356 63.200 -0.028 0.000 1.093 81 S HN 0.500 nan 8.310 nan 0.000 0.488 82 R N 2.077 122.552 120.500 -0.041 0.000 2.605 82 R HA 0.415 4.751 4.340 -0.006 0.000 0.271 82 R C -0.497 175.790 176.300 -0.022 0.000 1.418 82 R CA 0.360 56.436 56.100 -0.039 0.000 1.102 82 R CB -1.117 29.160 30.300 -0.038 0.000 1.131 82 R HN 0.868 nan 8.270 nan 0.000 0.554 83 S N 1.309 117.001 115.700 -0.013 0.000 2.547 83 S HA 0.327 4.794 4.470 -0.006 0.000 0.270 83 S C -0.156 174.456 174.600 0.019 0.000 1.150 83 S CA -0.983 57.219 58.200 0.002 0.000 0.850 83 S CB 0.946 64.148 63.200 0.003 0.000 1.118 83 S HN 0.464 nan 8.310 nan 0.000 0.461 84 L N 1.076 122.314 121.223 0.026 0.000 3.781 84 L HA -0.237 4.099 4.340 -0.006 0.000 0.426 84 L C 1.429 178.335 176.870 0.059 0.000 1.197 84 L CA 0.231 55.096 54.840 0.041 0.000 0.907 84 L CB -2.158 39.929 42.059 0.048 0.000 1.812 84 L HN 0.677 nan 8.230 nan 0.000 0.956 85 V N -0.128 119.814 119.914 0.046 0.000 2.255 85 V HA -0.319 3.797 4.120 -0.006 0.000 0.247 85 V C 2.425 178.571 176.094 0.088 0.000 1.051 85 V CA 2.540 64.876 62.300 0.060 0.000 1.018 85 V CB -0.233 31.605 31.823 0.025 0.000 0.641 85 V HN 0.747 nan 8.190 nan 0.000 0.445 86 E N 0.691 120.928 120.200 0.061 0.000 2.049 86 E HA -0.306 4.040 4.350 -0.006 0.000 0.198 86 E C 2.358 178.997 176.600 0.064 0.000 1.007 86 E CA 2.350 58.785 56.400 0.059 0.000 0.809 86 E CB -0.213 29.510 29.700 0.039 0.000 0.749 86 E HN 0.590 nan 8.360 nan 0.000 0.450 87 K N 1.297 121.731 120.400 0.057 0.000 2.057 87 K HA -0.126 4.190 4.320 -0.006 0.000 0.207 87 K C 2.121 178.760 176.600 0.066 0.000 1.049 87 K CA 1.603 57.920 56.287 0.050 0.000 0.931 87 K CB -0.745 31.779 32.500 0.040 0.000 0.714 87 K HN 0.195 nan 8.250 nan 0.000 0.440 88 R N 0.100 120.668 120.500 0.113 0.000 2.075 88 R HA -0.085 4.251 4.340 -0.006 0.000 0.232 88 R C 2.493 178.877 176.300 0.141 0.000 1.126 88 R CA 1.571 57.772 56.100 0.168 0.000 0.963 88 R CB -0.157 30.312 30.300 0.282 0.000 0.858 88 R HN 0.674 nan 8.270 nan 0.000 0.435 89 E N 0.595 120.918 120.200 0.204 0.000 2.051 89 E HA -0.204 4.143 4.350 -0.006 0.000 0.192 89 E C 2.504 179.135 176.600 0.053 0.000 0.991 89 E CA 1.787 58.296 56.400 0.180 0.000 0.799 89 E CB -0.079 29.748 29.700 0.212 0.000 0.748 89 E HN 0.365 nan 8.360 nan 0.000 0.449 90 K N 1.442 121.869 120.400 0.044 0.000 2.026 90 K HA -0.211 4.105 4.320 -0.006 0.000 0.208 90 K C 1.694 178.284 176.600 -0.017 0.000 1.048 90 K CA 2.024 58.320 56.287 0.015 0.000 0.929 90 K CB -0.967 31.544 32.500 0.017 0.000 0.713 90 K HN 0.027 nan 8.250 nan 0.000 0.439 91 D N 0.209 120.591 120.400 -0.030 0.000 2.104 91 D HA -0.122 4.514 4.640 -0.006 0.000 0.194 91 D C 1.903 178.130 176.300 -0.122 0.000 0.994 91 D CA 1.391 55.350 54.000 -0.069 0.000 0.830 91 D CB -0.319 40.435 40.800 -0.077 0.000 0.959 91 D HN 0.252 nan 8.370 nan 0.000 0.452 92 L N 1.162 122.269 121.223 -0.194 0.000 2.083 92 L HA -0.144 4.192 4.340 -0.006 0.000 0.209 92 L C 2.089 178.870 176.870 -0.148 0.000 1.083 92 L CA 1.775 56.420 54.840 -0.324 0.000 0.752 92 L CB -0.454 41.271 42.059 -0.557 0.000 0.899 92 L HN 0.019 nan 8.230 nan 0.000 0.433 93 E N -1.194 118.964 120.200 -0.070 0.000 2.072 93 E HA -0.167 4.179 4.350 -0.006 0.000 0.191 93 E C 2.106 178.699 176.600 -0.011 0.000 0.985 93 E CA 1.357 57.752 56.400 -0.009 0.000 0.801 93 E CB 0.016 29.723 29.700 0.010 0.000 0.750 93 E HN 0.366 nan 8.360 nan 0.000 0.452 94 V N 0.851 120.755 119.914 -0.018 0.000 2.287 94 V HA -0.290 3.826 4.120 -0.006 0.000 0.248 94 V C 2.190 178.273 176.094 -0.018 0.000 1.053 94 V CA 2.216 64.505 62.300 -0.019 0.000 1.027 94 V CB -0.803 31.010 31.823 -0.018 0.000 0.646 94 V HN 0.452 nan 8.190 nan 0.000 0.447 95 Y N 0.352 120.573 120.300 -0.131 0.000 2.145 95 Y HA -0.246 4.301 4.550 -0.006 0.000 0.286 95 Y C 2.229 178.084 175.900 -0.076 0.000 1.145 95 Y CA 1.944 59.959 58.100 -0.141 0.000 1.148 95 Y CB -0.369 37.946 38.460 -0.242 0.000 0.981 95 Y HN 0.197 nan 8.280 nan 0.000 0.507 96 L N 0.924 122.067 121.223 -0.133 0.000 2.083 96 L HA -0.226 4.110 4.340 -0.006 0.000 0.209 96 L C 2.182 178.968 176.870 -0.141 0.000 1.083 96 L CA 1.941 56.708 54.840 -0.120 0.000 0.752 96 L CB -0.903 41.253 42.059 0.162 0.000 0.899 96 L HN 0.400 nan 8.230 nan 0.000 0.433 97 Q N -1.042 118.701 119.800 -0.095 0.000 2.230 97 Q HA -0.175 4.162 4.340 -0.006 0.000 0.202 97 Q C 2.110 178.043 176.000 -0.113 0.000 0.963 97 Q CA 1.095 56.852 55.803 -0.075 0.000 0.866 97 Q CB -0.009 28.702 28.738 -0.045 0.000 0.931 97 Q HN 0.526 nan 8.270 nan 0.000 0.452 98 K N 0.593 120.894 120.400 -0.165 0.000 2.057 98 K HA -0.079 4.237 4.320 -0.006 0.000 0.206 98 K C 2.079 178.538 176.600 -0.234 0.000 1.050 98 K CA 0.772 56.949 56.287 -0.184 0.000 0.935 98 K CB -0.042 32.353 32.500 -0.175 0.000 0.715 98 K HN 0.173 nan 8.250 nan 0.000 0.439 99 L N 0.922 121.953 121.223 -0.320 0.000 2.013 99 L HA -0.247 4.089 4.340 -0.006 0.000 0.212 99 L C 2.361 179.194 176.870 -0.061 0.000 1.073 99 L CA 1.467 56.168 54.840 -0.231 0.000 0.753 99 L CB -0.424 41.468 42.059 -0.279 0.000 0.890 99 L HN 0.245 nan 8.230 nan 0.000 0.432 100 L N -0.727 120.475 121.223 -0.034 0.000 2.093 100 L HA -0.156 4.181 4.340 -0.006 0.000 0.208 100 L C 2.709 179.579 176.870 -0.000 0.000 1.085 100 L CA 1.019 55.890 54.840 0.052 0.000 0.755 100 L CB -0.577 41.497 42.059 0.024 0.000 0.904 100 L HN 0.227 nan 8.230 nan 0.000 0.435 101 A N -0.189 122.583 122.820 -0.081 0.000 2.121 101 A HA -0.034 4.282 4.320 -0.006 0.000 0.218 101 A C 2.391 179.864 177.584 -0.184 0.000 1.154 101 A CA 1.303 53.281 52.037 -0.099 0.000 0.679 101 A CB -0.486 18.456 19.000 -0.096 0.000 0.795 101 A HN 0.385 nan 8.150 nan 0.000 0.458 102 A N -1.476 121.134 122.820 -0.350 0.000 2.119 102 A HA 0.307 4.624 4.320 -0.006 0.000 0.217 102 A C 0.362 177.458 177.584 -0.813 0.000 1.153 102 A CA 0.478 52.125 52.037 -0.650 0.000 0.692 102 A CB -0.325 18.105 19.000 -0.950 0.000 0.799 102 A HN 0.412 nan 8.150 nan 0.000 0.458 103 F N -0.116 119.812 119.950 -0.036 0.000 2.523 103 F HA 0.338 4.861 4.527 -0.007 0.000 0.322 103 F C -2.763 173.031 175.800 -0.009 0.000 1.361 103 F CA -3.235 54.752 58.000 -0.021 0.000 1.151 103 F CB 0.491 39.477 39.000 -0.023 0.000 1.391 103 F HN -0.079 nan 8.300 nan 0.000 0.566 104 P HA 0.254 nan 4.420 nan 0.000 0.268 104 P C 1.072 178.423 177.300 0.084 0.000 1.204 104 P CA 0.942 64.079 63.100 0.063 0.000 0.768 104 P CB 1.142 32.855 31.700 0.022 0.000 0.842 105 G N 1.912 110.758 108.800 0.076 0.000 2.458 105 G HA2 -0.220 3.736 3.960 -0.006 0.000 0.237 105 G HA3 -0.220 3.736 3.960 -0.006 0.000 0.237 105 G C -0.032 174.921 174.900 0.089 0.000 1.113 105 G CA 0.376 45.520 45.100 0.073 0.000 0.655 105 G HN 0.834 nan 8.290 nan 0.000 0.513 106 V N -2.027 117.951 119.914 0.107 0.000 2.668 106 V HA 0.827 4.943 4.120 -0.006 0.000 0.304 106 V C -0.270 175.878 176.094 0.091 0.000 1.071 106 V CA -0.079 62.282 62.300 0.102 0.000 0.894 106 V CB 1.650 33.526 31.823 0.088 0.000 1.008 106 V HN 0.506 nan 8.190 nan 0.000 0.425 107 T N 6.448 121.041 114.554 0.064 0.000 2.795 107 T HA 0.578 4.924 4.350 -0.006 0.000 0.282 107 T C -2.668 171.928 174.700 -0.174 0.000 0.980 107 T CA -1.135 60.937 62.100 -0.047 0.000 1.012 107 T CB 1.543 70.412 68.868 0.002 0.000 0.936 107 T HN 0.683 nan 8.240 nan 0.000 0.457 108 P HA 0.155 nan 4.420 nan 0.000 0.268 108 P C 0.878 177.984 177.300 -0.323 0.000 1.205 108 P CA -0.420 62.441 63.100 -0.398 0.000 0.771 108 P CB 0.683 31.993 31.700 -0.649 0.000 0.858 109 R N 3.001 123.359 120.500 -0.236 0.000 2.113 109 R HA -0.189 4.147 4.340 -0.006 0.000 0.244 109 R C 1.697 177.836 176.300 -0.269 0.000 1.142 109 R CA 2.067 57.993 56.100 -0.290 0.000 0.953 109 R CB -0.904 29.356 30.300 -0.067 0.000 0.860 109 R HN 0.344 nan 8.270 nan 0.000 0.438 110 V N 0.784 120.591 119.914 -0.178 0.000 2.427 110 V HA -0.167 3.949 4.120 -0.006 0.000 0.248 110 V C 2.058 178.120 176.094 -0.052 0.000 1.051 110 V CA 1.754 63.995 62.300 -0.098 0.000 1.048 110 V CB -0.221 31.540 31.823 -0.103 0.000 0.666 110 V HN 0.440 nan 8.190 nan 0.000 0.456 111 L N 0.900 122.033 121.223 -0.150 0.000 2.072 111 L HA 0.165 4.501 4.340 -0.006 0.000 0.205 111 L C 2.491 179.351 176.870 -0.018 0.000 1.079 111 L CA 2.411 57.191 54.840 -0.099 0.000 0.752 111 L CB -1.164 40.784 42.059 -0.186 0.000 0.906 111 L HN 0.294 nan 8.230 nan 0.000 0.436 112 A N -1.451 121.261 122.820 -0.179 0.000 1.933 112 A HA -0.270 4.046 4.320 -0.006 0.000 0.218 112 A C 2.401 179.984 177.584 -0.002 0.000 1.175 112 A CA 1.698 53.609 52.037 -0.209 0.000 0.628 112 A CB -1.037 17.417 19.000 -0.910 0.000 0.814 112 A HN 0.702 nan 8.150 nan 0.000 0.444 113 H N -1.806 117.208 119.070 -0.093 0.000 2.326 113 H HA -0.139 4.413 4.556 -0.006 0.000 0.301 113 H C 1.959 177.456 175.328 0.282 0.000 1.081 113 H CA 1.927 58.060 56.048 0.143 0.000 1.334 113 H CB -0.386 29.426 29.762 0.083 0.000 1.385 113 H HN 0.485 nan 8.280 nan 0.000 0.504 114 F N 1.423 121.458 119.950 0.142 0.000 2.120 114 F HA -0.220 4.303 4.527 -0.007 0.000 0.300 114 F C 2.338 178.200 175.800 0.103 0.000 1.095 114 F CA 1.341 59.367 58.000 0.044 0.000 1.249 114 F CB -0.402 38.509 39.000 -0.148 0.000 0.995 114 F HN 0.081 nan 8.300 nan 0.000 0.480 115 L N -1.187 120.159 121.223 0.205 0.000 2.395 115 L HA -0.133 4.203 4.340 -0.006 0.000 0.218 115 L C 2.097 179.016 176.870 0.083 0.000 1.130 115 L CA 0.549 55.462 54.840 0.121 0.000 0.826 115 L CB -0.665 41.463 42.059 0.115 0.000 0.941 115 L HN 0.246 nan 8.230 nan 0.000 0.451 116 H N -1.251 117.767 119.070 -0.087 0.000 2.553 116 H HA 0.193 4.746 4.556 -0.006 0.000 0.276 116 H C -0.226 174.526 175.328 -0.960 0.000 0.979 116 H CA 0.420 56.141 56.048 -0.544 0.000 1.268 116 H CB 0.685 29.857 29.762 -0.984 0.000 1.450 116 H HN 0.094 nan 8.280 nan 0.000 0.527 117 F N 0.541 120.335 119.950 -0.260 0.000 2.551 117 F HA 0.264 4.787 4.527 -0.007 0.000 0.316 117 F C 0.552 176.062 175.800 -0.483 0.000 1.089 117 F CA -1.160 56.591 58.000 -0.415 0.000 0.915 117 F CB 1.121 39.877 39.000 -0.408 0.000 1.186 117 F HN -0.022 nan 8.300 nan 0.000 0.456 118 H N 2.599 121.458 119.070 -0.352 0.000 2.913 118 H HA -0.047 4.505 4.556 -0.006 0.000 0.365 118 H C 1.256 176.215 175.328 -0.615 0.000 1.155 118 H CA 0.477 56.069 56.048 -0.760 0.000 1.417 118 H CB 0.489 29.457 29.762 -1.324 0.000 1.386 118 H HN 0.808 nan 8.280 nan 0.000 0.614 119 F N 1.354 121.047 119.950 -0.429 0.000 2.202 119 F HA -0.241 4.282 4.527 -0.006 0.000 0.301 119 F C 1.844 177.662 175.800 0.030 0.000 1.082 119 F CA 0.843 58.836 58.000 -0.012 0.000 1.313 119 F CB -0.979 38.117 39.000 0.160 0.000 1.024 119 F HN 0.487 nan 8.300 nan 0.000 0.495 120 Y N -0.183 119.628 120.300 -0.816 0.000 2.490 120 Y HA 0.440 4.986 4.550 -0.007 0.000 0.281 120 Y C 0.584 176.368 175.900 -0.193 0.000 1.174 120 Y CA -1.312 56.474 58.100 -0.523 0.000 1.295 120 Y CB -1.401 36.602 38.460 -0.760 0.000 1.062 120 Y HN 0.174 nan 8.280 nan 0.000 0.522 121 E N 0.000 120.074 120.200 -0.210 0.000 2.725 121 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 121 E CA 0.000 56.364 56.400 -0.061 0.000 0.976 121 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 121 E HN 0.000 nan 8.360 nan 0.000 0.440