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 3mhh_1_E DATA FIRST_RESID 5 DATA SEQUENCE DAEIKGIKPK VIEEYSLSQG SGPSNDSWKS LMSSAKDTPL QYDHMNRESL DATA SEQUENCE KKYFNPNAQL IEDPLDKPIQ YRVCEKCGKP LALTAIVDHL EN 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.299 176.300 -0.002 0.000 2.045 5 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 5 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 6 A N 0.649 123.468 122.820 -0.002 0.000 2.409 6 A HA 0.450 4.769 4.320 -0.001 0.000 0.262 6 A C 0.119 177.702 177.584 -0.002 0.000 1.113 6 A CA 0.001 52.037 52.037 -0.001 0.000 0.790 6 A CB 0.349 19.348 19.000 -0.001 0.000 1.046 6 A HN 0.401 nan 8.150 nan 0.000 0.496 7 E N 2.187 122.386 120.200 -0.001 0.000 2.383 7 E HA 0.313 4.662 4.350 -0.001 0.000 0.264 7 E C -0.764 175.835 176.600 -0.001 0.000 1.050 7 E CA -0.295 56.104 56.400 -0.001 0.000 0.896 7 E CB 0.444 30.143 29.700 -0.001 0.000 0.982 7 E HN 0.582 nan 8.360 nan 0.000 0.424 8 I N 4.968 125.537 120.570 -0.002 0.000 2.371 8 I HA 0.032 4.201 4.170 -0.001 0.000 0.290 8 I C 1.453 177.569 176.117 -0.001 0.000 1.028 8 I CA 0.030 61.329 61.300 -0.002 0.000 1.345 8 I CB 1.173 39.171 38.000 -0.003 0.000 1.407 8 I HN 0.685 nan 8.210 nan 0.000 0.501 9 K N 5.257 125.657 120.400 0.000 0.000 2.007 9 K HA 0.135 4.454 4.320 -0.001 0.000 0.206 9 K C 0.715 177.316 176.600 0.002 0.000 1.047 9 K CA 1.100 57.388 56.287 0.001 0.000 0.937 9 K CB 0.223 32.724 32.500 0.002 0.000 0.718 9 K HN 0.878 nan 8.250 nan 0.000 0.438 10 G N 0.118 108.918 108.800 0.001 0.000 2.320 10 G HA2 0.191 4.150 3.960 -0.001 0.000 0.296 10 G HA3 0.191 4.150 3.960 -0.001 0.000 0.296 10 G C -1.819 173.081 174.900 0.001 0.000 1.306 10 G CA -0.598 44.503 45.100 0.002 0.000 0.836 10 G HN 0.258 nan 8.290 nan 0.000 0.517 11 I N 0.290 120.861 120.570 0.002 0.000 2.472 11 I HA 0.476 4.646 4.170 -0.001 0.000 0.290 11 I C 0.515 176.637 176.117 0.009 0.000 1.016 11 I CA -0.782 60.518 61.300 0.001 0.000 1.348 11 I CB 0.740 38.738 38.000 -0.004 0.000 1.417 11 I HN 0.460 nan 8.210 nan 0.000 0.521 12 K N 8.116 128.522 120.400 0.010 0.000 2.504 12 K HA -0.026 4.293 4.320 -0.001 0.000 0.278 12 K C -1.788 174.829 176.600 0.027 0.000 1.025 12 K CA -0.576 55.722 56.287 0.018 0.000 1.093 12 K CB 0.140 32.653 32.500 0.022 0.000 0.873 12 K HN 0.491 nan 8.250 nan 0.000 0.483 13 P HA -0.261 nan 4.420 nan 0.000 0.216 13 P C 0.994 178.316 177.300 0.037 0.000 1.154 13 P CA 1.351 64.468 63.100 0.027 0.000 0.865 13 P CB 0.232 31.944 31.700 0.020 0.000 0.789 14 K N -0.030 120.393 120.400 0.038 0.000 2.103 14 K HA -0.111 4.209 4.320 -0.001 0.000 0.207 14 K C 1.744 178.390 176.600 0.076 0.000 1.048 14 K CA 1.540 57.854 56.287 0.045 0.000 0.930 14 K CB -1.206 31.317 32.500 0.040 0.000 0.716 14 K HN -0.066 nan 8.250 nan 0.000 0.444 15 V N 0.856 120.825 119.914 0.092 0.000 2.453 15 V HA -0.161 3.959 4.120 -0.001 0.000 0.247 15 V C 2.279 178.479 176.094 0.177 0.000 1.048 15 V CA 1.641 64.036 62.300 0.158 0.000 1.049 15 V CB -0.372 31.502 31.823 0.085 0.000 0.672 15 V HN 0.296 nan 8.190 nan 0.000 0.457 16 I N 0.215 120.844 120.570 0.098 0.000 2.194 16 I HA -0.331 3.839 4.170 -0.001 0.000 0.246 16 I C 2.617 178.789 176.117 0.093 0.000 1.093 16 I CA 2.235 63.586 61.300 0.085 0.000 1.355 16 I CB -0.197 37.833 38.000 0.049 0.000 1.046 16 I HN 0.458 nan 8.210 nan 0.000 0.413 17 E N 0.854 121.097 120.200 0.072 0.000 2.046 17 E HA -0.222 4.127 4.350 -0.001 0.000 0.190 17 E C 2.056 178.670 176.600 0.023 0.000 0.982 17 E CA 0.998 57.423 56.400 0.041 0.000 0.800 17 E CB 0.034 29.749 29.700 0.024 0.000 0.756 17 E HN 0.394 nan 8.360 nan 0.000 0.449 18 E N -0.623 119.592 120.200 0.025 0.000 2.070 18 E HA -0.215 4.135 4.350 -0.001 0.000 0.197 18 E C 1.191 177.636 176.600 -0.257 0.000 1.004 18 E CA 1.439 57.767 56.400 -0.120 0.000 0.805 18 E CB -0.065 29.565 29.700 -0.116 0.000 0.744 18 E HN 0.435 nan 8.360 nan 0.000 0.451 19 Y N -0.215 120.089 120.300 0.006 0.000 2.524 19 Y HA 0.157 4.707 4.550 -0.001 0.000 0.266 19 Y C 0.299 176.203 175.900 0.007 0.000 1.180 19 Y CA -0.153 57.951 58.100 0.007 0.000 1.244 19 Y CB 0.616 39.081 38.460 0.007 0.000 1.125 19 Y HN -0.200 nan 8.280 nan 0.000 0.524 20 S N 0.671 116.427 115.700 0.094 0.000 3.524 20 S HA -0.195 4.274 4.470 -0.001 0.000 0.377 20 S C 0.933 175.578 174.600 0.076 0.000 0.949 20 S CA 0.150 58.387 58.200 0.061 0.000 1.264 20 S CB -1.439 61.781 63.200 0.034 0.000 0.918 20 S HN 0.317 nan 8.310 nan 0.000 0.517 21 L N 1.051 122.325 121.223 0.086 0.000 2.209 21 L HA 0.084 4.424 4.340 -0.001 0.000 0.207 21 L C 1.416 178.311 176.870 0.041 0.000 1.094 21 L CA 1.393 56.273 54.840 0.066 0.000 0.790 21 L CB -0.943 41.153 42.059 0.062 0.000 0.932 21 L HN 0.692 nan 8.230 nan 0.000 0.447 22 S N 1.095 116.817 115.700 0.036 0.000 2.629 22 S HA 0.248 4.717 4.470 -0.001 0.000 0.302 22 S C 0.044 174.657 174.600 0.023 0.000 1.244 22 S CA -0.508 57.707 58.200 0.026 0.000 1.098 22 S CB 0.005 63.219 63.200 0.022 0.000 0.858 22 S HN 0.347 nan 8.310 nan 0.000 0.502 23 Q N 2.352 122.164 119.800 0.020 0.000 2.873 23 Q HA 0.815 5.154 4.340 -0.001 0.000 0.297 23 Q C -0.120 175.888 176.000 0.014 0.000 1.064 23 Q CA -0.954 54.860 55.803 0.018 0.000 0.816 23 Q CB 0.155 28.904 28.738 0.020 0.000 1.481 23 Q HN 0.635 nan 8.270 nan 0.000 0.488 24 G N -0.403 108.405 108.800 0.014 0.000 2.322 24 G HA2 0.369 4.329 3.960 -0.001 0.000 0.309 24 G HA3 0.369 4.329 3.960 -0.001 0.000 0.309 24 G C 0.076 174.983 174.900 0.012 0.000 1.121 24 G CA -0.342 44.765 45.100 0.012 0.000 0.886 24 G HN 0.512 nan 8.290 nan 0.000 0.447 25 S N 1.763 117.470 115.700 0.010 0.000 2.447 25 S HA 0.040 4.510 4.470 -0.001 0.000 0.233 25 S C 1.726 176.332 174.600 0.010 0.000 1.006 25 S CA 0.959 59.165 58.200 0.010 0.000 0.957 25 S CB -0.490 62.715 63.200 0.008 0.000 0.773 25 S HN 0.859 nan 8.310 nan 0.000 0.507 26 G N 1.468 110.274 108.800 0.010 0.000 2.653 26 G HA2 0.435 4.394 3.960 -0.001 0.000 0.265 26 G HA3 0.435 4.394 3.960 -0.001 0.000 0.265 26 G C -2.479 172.428 174.900 0.012 0.000 1.237 26 G CA -1.013 44.093 45.100 0.010 0.000 0.946 26 G HN 0.302 nan 8.290 nan 0.000 0.522 27 P HA 0.195 nan 4.420 nan 0.000 0.268 27 P C 0.023 177.332 177.300 0.016 0.000 1.208 27 P CA -0.247 62.862 63.100 0.015 0.000 0.777 27 P CB 0.841 32.550 31.700 0.015 0.000 0.875 28 S N 1.369 117.082 115.700 0.020 0.000 2.580 28 S HA 0.138 4.607 4.470 -0.001 0.000 0.274 28 S C 0.828 175.439 174.600 0.019 0.000 1.329 28 S CA -0.548 57.665 58.200 0.022 0.000 1.036 28 S CB -0.155 63.062 63.200 0.029 0.000 0.919 28 S HN 0.281 nan 8.310 nan 0.000 0.515 29 N N 2.688 121.396 118.700 0.015 0.000 2.251 29 N HA 0.139 4.878 4.740 -0.001 0.000 0.217 29 N C -0.814 174.700 175.510 0.007 0.000 1.124 29 N CA -0.133 52.922 53.050 0.008 0.000 0.843 29 N CB 0.070 38.558 38.487 0.002 0.000 1.024 29 N HN 0.562 nan 8.380 nan 0.000 0.501 30 D N 0.693 121.104 120.400 0.018 0.000 2.368 30 D HA 0.050 4.690 4.640 -0.001 0.000 0.240 30 D C 0.130 176.441 176.300 0.019 0.000 1.169 30 D CA 0.645 54.658 54.000 0.023 0.000 0.906 30 D CB 1.093 41.918 40.800 0.042 0.000 1.187 30 D HN -0.088 nan 8.370 nan 0.000 0.435 31 S N 0.978 116.679 115.700 0.002 0.000 2.614 31 S HA 0.211 4.680 4.470 -0.001 0.000 0.288 31 S C 0.739 175.326 174.600 -0.021 0.000 1.137 31 S CA -0.997 57.171 58.200 -0.054 0.000 0.992 31 S CB 0.455 63.568 63.200 -0.146 0.000 1.026 31 S HN 0.585 nan 8.310 nan 0.000 0.486 32 W N 5.244 126.544 121.300 0.000 0.000 2.465 32 W HA 0.021 4.681 4.660 -0.001 0.000 0.268 32 W C 0.571 177.089 176.519 -0.002 0.000 1.242 32 W CA 0.468 57.813 57.345 -0.001 0.000 1.248 32 W CB -0.522 28.938 29.460 -0.001 0.000 1.118 32 W HN 0.643 nan 8.180 nan 0.000 0.587 33 K N 1.401 121.378 120.400 -0.704 0.000 2.288 33 K HA -0.106 4.213 4.320 -0.001 0.000 0.201 33 K C 2.295 178.746 176.600 -0.248 0.000 1.048 33 K CA 1.611 57.491 56.287 -0.678 0.000 0.956 33 K CB -0.259 31.753 32.500 -0.813 0.000 0.746 33 K HN 0.134 nan 8.250 nan 0.000 0.461 34 S N 0.803 116.410 115.700 -0.154 0.000 2.555 34 S HA -0.017 4.452 4.470 -0.001 0.000 0.230 34 S C 1.716 176.304 174.600 -0.020 0.000 0.978 34 S CA 0.522 58.678 58.200 -0.074 0.000 0.934 34 S CB -0.287 62.883 63.200 -0.050 0.000 0.766 34 S HN 0.212 nan 8.310 nan 0.000 0.533 35 L N -0.071 121.163 121.223 0.019 0.000 2.492 35 L HA 0.233 4.573 4.340 -0.001 0.000 0.223 35 L C 2.434 179.331 176.870 0.045 0.000 1.132 35 L CA 0.295 55.167 54.840 0.055 0.000 0.850 35 L CB -0.382 41.747 42.059 0.116 0.000 0.966 35 L HN 0.336 nan 8.230 nan 0.000 0.454 36 M N -0.284 119.333 119.600 0.029 0.000 2.159 36 M HA -0.211 4.268 4.480 -0.001 0.000 0.263 36 M C 2.487 178.797 176.300 0.016 0.000 1.063 36 M CA 1.983 57.301 55.300 0.030 0.000 1.110 36 M CB -0.443 32.163 32.600 0.009 0.000 1.374 36 M HN 0.177 nan 8.290 nan 0.000 0.411 37 S N -1.310 114.393 115.700 0.005 0.000 2.368 37 S HA -0.139 4.330 4.470 -0.001 0.000 0.224 37 S C 2.148 176.751 174.600 0.005 0.000 1.029 37 S CA 1.912 60.112 58.200 0.001 0.000 0.988 37 S CB -0.752 62.445 63.200 -0.005 0.000 0.838 37 S HN 0.679 nan 8.310 nan 0.000 0.462 38 S N 0.815 116.520 115.700 0.009 0.000 2.368 38 S HA 0.039 4.509 4.470 -0.001 0.000 0.224 38 S C 2.136 176.742 174.600 0.009 0.000 1.029 38 S CA 1.388 59.593 58.200 0.009 0.000 0.988 38 S CB -0.916 62.292 63.200 0.014 0.000 0.838 38 S HN 0.736 nan 8.310 nan 0.000 0.462 39 A N 1.449 124.279 122.820 0.016 0.000 1.883 39 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 39 A C 2.164 179.750 177.584 0.003 0.000 1.186 39 A CA 1.881 53.926 52.037 0.013 0.000 0.624 39 A CB -0.702 18.316 19.000 0.030 0.000 0.822 39 A HN 0.643 nan 8.150 nan 0.000 0.444 40 K N -0.631 119.773 120.400 0.006 0.000 2.097 40 K HA -0.152 4.167 4.320 -0.001 0.000 0.206 40 K C 1.382 177.980 176.600 -0.003 0.000 1.049 40 K CA 1.435 57.723 56.287 0.001 0.000 0.933 40 K CB -0.225 32.277 32.500 0.003 0.000 0.717 40 K HN 0.396 nan 8.250 nan 0.000 0.442 41 D N 0.128 120.527 120.400 -0.003 0.000 2.219 41 D HA -0.060 4.580 4.640 -0.001 0.000 0.205 41 D C 0.226 176.521 176.300 -0.008 0.000 0.970 41 D CA 0.967 54.965 54.000 -0.004 0.000 0.851 41 D CB 0.024 40.822 40.800 -0.002 0.000 0.943 41 D HN 0.045 nan 8.370 nan 0.000 0.488 42 T N 2.129 116.676 114.554 -0.012 0.000 2.795 42 T HA 0.414 4.763 4.350 -0.001 0.000 0.282 42 T C -2.291 172.389 174.700 -0.034 0.000 0.980 42 T CA -1.451 60.637 62.100 -0.020 0.000 1.012 42 T CB 1.976 70.832 68.868 -0.020 0.000 0.936 42 T HN -0.136 nan 8.240 nan 0.000 0.457 43 P HA 0.191 nan 4.420 nan 0.000 0.272 43 P C -0.269 176.970 177.300 -0.101 0.000 1.240 43 P CA -0.891 62.176 63.100 -0.055 0.000 0.791 43 P CB 0.367 32.042 31.700 -0.040 0.000 0.978 44 L N 2.245 123.388 121.223 -0.134 0.000 2.601 44 L HA -0.046 4.293 4.340 -0.001 0.000 0.277 44 L C 0.017 176.650 176.870 -0.396 0.000 1.219 44 L CA 1.158 55.854 54.840 -0.240 0.000 0.915 44 L CB -0.466 41.449 42.059 -0.239 0.000 1.160 44 L HN 0.249 nan 8.230 nan 0.000 0.494 45 Q N 4.410 123.962 119.800 -0.413 0.000 2.301 45 Q HA 0.370 4.710 4.340 -0.001 0.000 0.267 45 Q C -1.359 174.278 176.000 -0.606 0.000 1.035 45 Q CA -0.521 55.029 55.803 -0.422 0.000 0.856 45 Q CB 1.821 30.448 28.738 -0.185 0.000 1.337 45 Q HN 0.526 nan 8.270 nan 0.000 0.450 46 Y N 0.041 120.291 120.300 -0.082 0.000 2.387 46 Y HA 0.067 4.617 4.550 -0.000 0.000 0.336 46 Y C 1.184 176.997 175.900 -0.145 0.000 1.067 46 Y CA -0.894 57.122 58.100 -0.140 0.000 1.114 46 Y CB 1.030 39.386 38.460 -0.175 0.000 1.208 46 Y HN 0.659 nan 8.280 nan 0.000 0.458 47 D N 0.358 120.720 120.400 -0.064 0.000 2.123 47 D HA -0.188 4.451 4.640 -0.001 0.000 0.196 47 D C 0.581 176.902 176.300 0.035 0.000 0.992 47 D CA 1.885 55.863 54.000 -0.037 0.000 0.833 47 D CB 0.147 40.945 40.800 -0.003 0.000 0.954 47 D HN 0.748 nan 8.370 nan 0.000 0.455 48 H N -1.882 117.230 119.070 0.070 0.000 3.074 48 H HA 0.318 4.873 4.556 -0.001 0.000 0.227 48 H C -0.637 174.702 175.328 0.020 0.000 1.365 48 H CA -0.482 55.589 56.048 0.038 0.000 1.078 48 H CB -0.949 28.823 29.762 0.016 0.000 2.347 48 H HN 0.107 nan 8.280 nan 0.000 0.567 49 M N 2.083 121.694 119.600 0.018 0.000 2.007 49 M HA 0.165 4.644 4.480 -0.001 0.000 0.285 49 M C -0.142 176.196 176.300 0.063 0.000 0.893 49 M CA -0.426 54.862 55.300 -0.020 0.000 0.925 49 M CB 2.101 34.562 32.600 -0.233 0.000 1.568 49 M HN 0.160 nan 8.290 nan 0.000 0.414 50 N N 3.128 121.872 118.700 0.073 0.000 2.411 50 N HA 0.008 4.747 4.740 -0.001 0.000 0.261 50 N C 0.865 176.436 175.510 0.101 0.000 1.248 50 N CA 0.684 53.789 53.050 0.092 0.000 0.885 50 N CB 1.096 39.641 38.487 0.097 0.000 1.062 50 N HN 0.719 nan 8.380 nan 0.000 0.471 51 R N 3.195 123.753 120.500 0.096 0.000 2.091 51 R HA -0.136 4.203 4.340 -0.001 0.000 0.238 51 R C 1.006 177.360 176.300 0.090 0.000 1.136 51 R CA 1.318 57.474 56.100 0.093 0.000 0.959 51 R CB 0.132 30.469 30.300 0.062 0.000 0.856 51 R HN 0.608 nan 8.270 nan 0.000 0.437 52 E N 0.089 120.340 120.200 0.085 0.000 2.106 52 E HA -0.082 4.267 4.350 -0.001 0.000 0.192 52 E C 2.060 178.728 176.600 0.113 0.000 0.984 52 E CA 1.191 57.639 56.400 0.079 0.000 0.806 52 E CB -0.111 29.628 29.700 0.065 0.000 0.750 52 E HN 0.286 nan 8.360 nan 0.000 0.458 53 S N 1.142 116.947 115.700 0.175 0.000 2.382 53 S HA -0.073 4.397 4.470 -0.001 0.000 0.228 53 S C 2.130 176.949 174.600 0.365 0.000 1.027 53 S CA 0.634 59.028 58.200 0.323 0.000 0.991 53 S CB -0.175 63.212 63.200 0.311 0.000 0.823 53 S HN 0.188 nan 8.310 nan 0.000 0.469 54 L N 1.146 122.512 121.223 0.239 0.000 2.017 54 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 54 L C 2.507 179.514 176.870 0.228 0.000 1.073 54 L CA 1.296 56.275 54.840 0.232 0.000 0.745 54 L CB -0.452 41.645 42.059 0.063 0.000 0.894 54 L HN 0.264 nan 8.230 nan 0.000 0.432 55 K N 0.013 120.491 120.400 0.129 0.000 2.063 55 K HA -0.253 4.066 4.320 -0.001 0.000 0.208 55 K C 2.185 178.799 176.600 0.023 0.000 1.048 55 K CA 1.554 57.885 56.287 0.073 0.000 0.928 55 K CB -0.078 32.445 32.500 0.039 0.000 0.713 55 K HN 0.170 nan 8.250 nan 0.000 0.442 56 K N -0.247 120.130 120.400 -0.037 0.000 2.031 56 K HA -0.107 4.212 4.320 -0.001 0.000 0.205 56 K C 1.405 177.795 176.600 -0.349 0.000 1.049 56 K CA 1.349 57.462 56.287 -0.291 0.000 0.939 56 K CB 0.098 32.264 32.500 -0.556 0.000 0.717 56 K HN 0.098 nan 8.250 nan 0.000 0.438 57 Y N -1.435 118.918 120.300 0.088 0.000 2.449 57 Y HA 0.267 4.816 4.550 -0.001 0.000 0.254 57 Y C -0.056 175.674 175.900 -0.283 0.000 1.140 57 Y CA -0.408 57.654 58.100 -0.064 0.000 1.272 57 Y CB 0.533 38.953 38.460 -0.065 0.000 1.114 57 Y HN -0.124 nan 8.280 nan 0.000 0.525 58 F N -0.398 119.615 119.950 0.106 0.000 2.618 58 F HA 0.370 4.896 4.527 -0.001 0.000 0.332 58 F C 0.167 175.984 175.800 0.029 0.000 1.061 58 F CA -1.471 56.567 58.000 0.062 0.000 0.974 58 F CB 0.832 39.862 39.000 0.050 0.000 1.310 58 F HN -0.283 nan 8.300 nan 0.000 0.491 59 N N 1.910 120.741 118.700 0.219 0.000 2.530 59 N HA 0.157 4.896 4.740 -0.001 0.000 0.273 59 N C -1.907 173.670 175.510 0.113 0.000 1.173 59 N CA -1.008 52.113 53.050 0.119 0.000 0.967 59 N CB 1.064 39.605 38.487 0.089 0.000 1.109 59 N HN 0.214 nan 8.380 nan 0.000 0.453 60 P HA -0.114 nan 4.420 nan 0.000 0.218 60 P C 0.546 177.881 177.300 0.057 0.000 1.148 60 P CA 1.314 64.450 63.100 0.061 0.000 0.822 60 P CB 0.168 31.892 31.700 0.040 0.000 0.784 61 N N -1.134 117.598 118.700 0.053 0.000 2.251 61 N HA 0.180 4.919 4.740 -0.001 0.000 0.217 61 N C 0.049 175.588 175.510 0.049 0.000 1.124 61 N CA -0.397 52.680 53.050 0.045 0.000 0.843 61 N CB -0.535 37.973 38.487 0.035 0.000 1.024 61 N HN -0.073 nan 8.380 nan 0.000 0.501 62 A N 0.649 123.507 122.820 0.064 0.000 2.477 62 A HA 0.114 4.434 4.320 -0.001 0.000 0.246 62 A C 0.362 177.962 177.584 0.027 0.000 1.078 62 A CA -0.223 51.850 52.037 0.061 0.000 0.770 62 A CB 0.176 19.236 19.000 0.100 0.000 1.011 62 A HN 0.416 nan 8.150 nan 0.000 0.494 63 Q N 0.715 120.525 119.800 0.017 0.000 2.314 63 Q HA 0.458 4.797 4.340 -0.001 0.000 0.258 63 Q C -1.103 174.869 176.000 -0.048 0.000 0.954 63 Q CA 0.356 56.158 55.803 -0.000 0.000 0.890 63 Q CB 0.879 29.619 28.738 0.003 0.000 1.210 63 Q HN 0.641 nan 8.270 nan 0.000 0.410 64 L N 4.363 125.545 121.223 -0.069 0.000 2.406 64 L HA 0.533 4.873 4.340 -0.001 0.000 0.272 64 L C -0.810 175.975 176.870 -0.142 0.000 0.980 64 L CA -0.452 54.269 54.840 -0.198 0.000 0.831 64 L CB 1.518 43.328 42.059 -0.415 0.000 1.253 64 L HN 0.515 nan 8.230 nan 0.000 0.406 65 I N 2.522 123.008 120.570 -0.141 0.000 2.362 65 I HA 0.281 4.451 4.170 -0.001 0.000 0.289 65 I C 0.051 176.091 176.117 -0.128 0.000 0.994 65 I CA -0.459 60.793 61.300 -0.079 0.000 1.158 65 I CB 2.063 40.039 38.000 -0.039 0.000 1.315 65 I HN 0.610 nan 8.210 nan 0.000 0.451 66 E N 5.970 126.114 120.200 -0.094 0.000 2.289 66 E HA 0.065 4.414 4.350 -0.001 0.000 0.278 66 E C -0.753 175.827 176.600 -0.032 0.000 1.032 66 E CA -0.315 56.017 56.400 -0.114 0.000 0.854 66 E CB 0.525 30.175 29.700 -0.083 0.000 1.046 66 E HN 0.489 nan 8.360 nan 0.000 0.409 67 D N 4.644 125.044 120.400 0.001 0.000 2.737 67 D HA -0.153 4.487 4.640 -0.001 0.000 0.238 67 D C -1.747 174.566 176.300 0.021 0.000 1.157 67 D CA 0.483 54.513 54.000 0.049 0.000 0.694 67 D CB -0.633 40.226 40.800 0.098 0.000 1.021 67 D HN 0.518 nan 8.370 nan 0.000 0.420 68 P HA -0.173 nan 4.420 nan 0.000 0.217 68 P C 1.423 178.728 177.300 0.008 0.000 1.148 68 P CA 0.694 63.794 63.100 0.000 0.000 0.828 68 P CB 0.325 32.019 31.700 -0.010 0.000 0.783 69 L N -0.426 120.804 121.223 0.012 0.000 2.628 69 L HA 0.087 4.427 4.340 -0.001 0.000 0.229 69 L C 1.890 178.770 176.870 0.017 0.000 1.137 69 L CA 0.712 55.559 54.840 0.012 0.000 0.909 69 L CB -1.330 40.735 42.059 0.009 0.000 1.137 69 L HN -0.114 nan 8.230 nan 0.000 0.470 70 D N 1.009 121.422 120.400 0.022 0.000 2.116 70 D HA -0.181 4.458 4.640 -0.001 0.000 0.193 70 D C 0.922 177.233 176.300 0.020 0.000 0.998 70 D CA 1.672 55.686 54.000 0.024 0.000 0.836 70 D CB 0.345 41.164 40.800 0.031 0.000 0.951 70 D HN 0.430 nan 8.370 nan 0.000 0.449 71 K N -1.767 118.645 120.400 0.021 0.000 2.469 71 K HA 0.572 4.892 4.320 -0.001 0.000 0.268 71 K C -2.842 173.775 176.600 0.029 0.000 1.027 71 K CA -1.728 54.572 56.287 0.022 0.000 0.893 71 K CB 0.935 33.447 32.500 0.020 0.000 1.460 71 K HN -0.270 nan 8.250 nan 0.000 0.449 72 P HA 0.024 nan 4.420 nan 0.000 0.271 72 P C -0.431 176.914 177.300 0.075 0.000 1.233 72 P CA -0.505 62.627 63.100 0.054 0.000 0.789 72 P CB 0.216 31.952 31.700 0.060 0.000 0.951 73 I N 1.035 121.664 120.570 0.099 0.000 2.664 73 I HA -0.076 4.093 4.170 -0.001 0.000 0.284 73 I C 0.131 176.399 176.117 0.251 0.000 1.154 73 I CA 0.547 61.919 61.300 0.121 0.000 1.402 73 I CB -0.755 37.270 38.000 0.042 0.000 1.395 73 I HN 0.188 nan 8.210 nan 0.000 0.545 74 Q N 7.514 127.417 119.800 0.172 0.000 2.323 74 Q HA 0.309 4.648 4.340 -0.001 0.000 0.257 74 Q C -1.443 174.700 176.000 0.238 0.000 1.022 74 Q CA -0.006 55.886 55.803 0.148 0.000 0.919 74 Q CB 0.571 29.354 28.738 0.074 0.000 1.220 74 Q HN 0.704 nan 8.270 nan 0.000 0.427 75 Y N 0.218 120.511 120.300 -0.011 0.000 2.689 75 Y HA 0.678 5.227 4.550 -0.001 0.000 0.333 75 Y C -1.419 174.471 175.900 -0.017 0.000 1.208 75 Y CA -1.484 56.606 58.100 -0.016 0.000 1.055 75 Y CB 1.212 39.659 38.460 -0.022 0.000 1.304 75 Y HN 0.329 nan 8.280 nan 0.000 0.455 76 R N 0.519 121.017 120.500 -0.004 0.000 2.867 76 R HA 0.819 5.159 4.340 -0.001 0.000 0.268 76 R C -1.859 174.450 176.300 0.015 0.000 1.014 76 R CA -1.401 54.635 56.100 -0.108 0.000 0.946 76 R CB 2.813 33.079 30.300 -0.056 0.000 1.208 76 R HN 0.550 nan 8.270 nan 0.000 0.477 77 V N 1.165 121.065 119.914 -0.023 0.000 2.409 77 V HA 0.172 4.292 4.120 -0.001 0.000 0.291 77 V C 0.070 176.166 176.094 0.004 0.000 1.020 77 V CA -0.962 61.352 62.300 0.024 0.000 0.848 77 V CB 1.565 33.406 31.823 0.031 0.000 0.990 77 V HN 0.879 nan 8.190 nan 0.000 0.430 78 C N 4.785 124.080 119.300 -0.009 0.000 2.633 78 C HA 0.125 4.585 4.460 -0.001 0.000 0.415 78 C C 1.697 176.710 174.990 0.038 0.000 1.393 78 C CA 0.048 59.078 59.018 0.022 0.000 1.700 78 C CB -0.615 27.135 27.740 0.017 0.000 2.541 78 C HN 1.032 nan 8.230 nan 0.000 0.603 79 E N 2.498 122.723 120.200 0.042 0.000 2.427 79 E HA -0.116 4.233 4.350 -0.001 0.000 0.196 79 E C 1.808 178.432 176.600 0.040 0.000 1.028 79 E CA 0.553 56.972 56.400 0.032 0.000 0.864 79 E CB 0.238 29.952 29.700 0.023 0.000 0.813 79 E HN 0.761 nan 8.360 nan 0.000 0.514 80 K N 0.492 120.927 120.400 0.059 0.000 2.044 80 K HA -0.069 4.250 4.320 -0.001 0.000 0.204 80 K C 2.097 178.733 176.600 0.060 0.000 1.045 80 K CA 1.507 57.829 56.287 0.058 0.000 0.951 80 K CB 0.142 32.684 32.500 0.070 0.000 0.738 80 K HN 0.304 nan 8.250 nan 0.000 0.443 81 C N -2.041 117.309 119.300 0.084 0.000 3.228 81 C HA 0.547 5.007 4.460 -0.001 0.000 0.290 81 C C 1.408 176.426 174.990 0.047 0.000 1.301 81 C CA -0.001 59.060 59.018 0.072 0.000 1.703 81 C CB -0.086 27.719 27.740 0.110 0.000 2.141 81 C HN 0.674 nan 8.230 nan 0.000 0.656 82 G N 1.320 110.143 108.800 0.038 0.000 2.184 82 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.264 82 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.264 82 G C 0.019 174.929 174.900 0.016 0.000 0.975 82 G CA 0.409 45.525 45.100 0.026 0.000 0.642 82 G HN 0.727 nan 8.290 nan 0.000 0.536 83 K N 1.671 122.063 120.400 -0.013 0.000 2.382 83 K HA 0.325 4.645 4.320 -0.001 0.000 0.275 83 K C -2.088 174.493 176.600 -0.032 0.000 1.009 83 K CA -0.943 55.317 56.287 -0.045 0.000 0.970 83 K CB 0.818 33.250 32.500 -0.112 0.000 0.934 83 K HN 0.136 nan 8.250 nan 0.000 0.479 84 P HA 0.142 nan 4.420 nan 0.000 0.282 84 P C -1.012 176.294 177.300 0.010 0.000 1.262 84 P CA -0.018 63.133 63.100 0.085 0.000 0.773 84 P CB 0.574 32.218 31.700 -0.092 0.000 0.879 85 L N 2.737 124.009 121.223 0.083 0.000 2.333 85 L HA 0.593 4.932 4.340 -0.001 0.000 0.280 85 L C 0.742 177.660 176.870 0.079 0.000 1.004 85 L CA -1.154 53.690 54.840 0.007 0.000 0.820 85 L CB 1.821 43.843 42.059 -0.062 0.000 1.247 85 L HN 0.330 nan 8.230 nan 0.000 0.416 86 A N 3.221 126.066 122.820 0.040 0.000 2.498 86 A HA 0.232 4.551 4.320 -0.001 0.000 0.239 86 A C 1.348 178.963 177.584 0.052 0.000 1.068 86 A CA -0.231 51.839 52.037 0.055 0.000 0.766 86 A CB 0.288 19.303 19.000 0.025 0.000 1.003 86 A HN 0.900 nan 8.150 nan 0.000 0.497 87 L N 1.756 123.013 121.223 0.056 0.000 2.051 87 L HA -0.241 4.098 4.340 -0.001 0.000 0.214 87 L C 2.656 179.546 176.870 0.035 0.000 1.076 87 L CA 2.289 57.154 54.840 0.041 0.000 0.758 87 L CB -1.043 41.036 42.059 0.034 0.000 0.890 87 L HN 0.986 nan 8.230 nan 0.000 0.433 88 T N -3.487 111.086 114.554 0.032 0.000 3.160 88 T HA 0.193 4.542 4.350 -0.001 0.000 0.257 88 T C 1.221 175.941 174.700 0.033 0.000 1.147 88 T CA 0.622 62.739 62.100 0.029 0.000 1.064 88 T CB 0.150 69.033 68.868 0.025 0.000 0.949 88 T HN 0.353 nan 8.240 nan 0.000 0.526 89 A N 0.074 122.917 122.820 0.038 0.000 2.419 89 A HA 0.542 4.862 4.320 -0.001 0.000 0.233 89 A C 1.846 179.472 177.584 0.070 0.000 1.217 89 A CA -0.356 51.709 52.037 0.047 0.000 0.944 89 A CB -0.153 18.867 19.000 0.034 0.000 1.025 89 A HN 0.491 nan 8.150 nan 0.000 0.524 90 I N -0.449 120.157 120.570 0.060 0.000 2.163 90 I HA -0.188 3.981 4.170 -0.001 0.000 0.240 90 I C 2.321 178.498 176.117 0.099 0.000 1.081 90 I CA 1.165 62.511 61.300 0.076 0.000 1.353 90 I CB -0.351 37.679 38.000 0.050 0.000 1.054 90 I HN 0.134 nan 8.210 nan 0.000 0.407 91 V N 1.064 121.017 119.914 0.066 0.000 2.252 91 V HA -0.351 3.768 4.120 -0.001 0.000 0.249 91 V C 2.118 178.245 176.094 0.056 0.000 1.056 91 V CA 2.233 64.565 62.300 0.053 0.000 1.022 91 V CB -0.696 31.148 31.823 0.036 0.000 0.641 91 V HN 0.430 nan 8.190 nan 0.000 0.445 92 D N -1.308 119.128 120.400 0.060 0.000 2.178 92 D HA -0.191 4.449 4.640 -0.001 0.000 0.201 92 D C 2.025 178.360 176.300 0.059 0.000 0.980 92 D CA 1.752 55.782 54.000 0.049 0.000 0.842 92 D CB -0.304 40.525 40.800 0.048 0.000 0.948 92 D HN 0.695 nan 8.370 nan 0.000 0.472 93 H N 0.359 119.437 119.070 0.013 0.000 2.423 93 H HA 0.075 4.631 4.556 -0.001 0.000 0.297 93 H C 1.998 177.333 175.328 0.012 0.000 1.075 93 H CA 0.883 56.939 56.048 0.014 0.000 1.342 93 H CB -0.160 29.613 29.762 0.018 0.000 1.395 93 H HN 0.036 nan 8.280 nan 0.000 0.530 94 L N -0.059 121.190 121.223 0.043 0.000 2.465 94 L HA -0.032 4.307 4.340 -0.001 0.000 0.224 94 L C 1.665 178.508 176.870 -0.046 0.000 1.145 94 L CA 0.792 55.632 54.840 -0.001 0.000 0.834 94 L CB -0.036 42.052 42.059 0.049 0.000 0.944 94 L HN 0.307 nan 8.230 nan 0.000 0.451 95 E N -0.173 119.998 120.200 -0.049 0.000 2.251 95 E HA -0.028 4.321 4.350 -0.001 0.000 0.194 95 E C 0.759 177.320 176.600 -0.066 0.000 0.964 95 E CA -0.070 56.305 56.400 -0.042 0.000 0.868 95 E CB 0.148 29.838 29.700 -0.018 0.000 0.828 95 E HN 0.489 nan 8.360 nan 0.000 0.481 96 N N 0.000 118.638 118.700 -0.103 0.000 1.763 96 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 96 N CA 0.000 52.990 53.050 -0.101 0.000 0.885 96 N CB 0.000 38.422 38.487 -0.109 0.000 1.341 96 N HN 0.000 nan 8.380 nan 0.000 0.667