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 2hgq_1_W DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EGLI 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.605 174.700 -0.158 0.000 1.109 3 T CA 0.000 62.111 62.100 0.019 0.000 1.349 3 T CB 0.000 68.897 68.868 0.048 0.000 0.612 4 A N 2.210 124.735 122.820 -0.491 0.000 4.361 4 A HA -0.103 4.217 4.320 -0.000 0.000 0.170 4 A C 0.150 177.551 177.584 -0.305 0.000 1.223 4 A CA 0.373 52.215 52.037 -0.324 0.000 1.475 4 A CB -2.478 16.446 19.000 -0.126 0.000 0.823 4 A HN 1.397 nan 8.150 nan 0.000 0.712 5 Y N 1.143 121.443 120.300 -0.000 0.000 3.096 5 Y HA 0.349 4.899 4.550 -0.000 0.000 0.377 5 Y C 1.303 177.201 175.900 -0.003 0.000 1.107 5 Y CA -0.678 57.419 58.100 -0.005 0.000 2.045 5 Y CB -1.268 37.185 38.460 -0.012 0.000 2.203 5 Y HN 0.465 nan 8.280 nan 0.000 0.408 6 D N -0.823 119.542 120.400 -0.060 0.000 6.235 6 D HA -0.390 4.250 4.640 -0.000 0.000 0.293 6 D C 0.862 177.183 176.300 0.034 0.000 1.817 6 D CA 1.943 55.927 54.000 -0.026 0.000 0.850 6 D CB -1.105 39.693 40.800 -0.004 0.000 0.721 6 D HN 0.427 nan 8.370 nan 0.000 0.899 7 V N 1.422 121.389 119.914 0.087 0.000 2.975 7 V HA 0.052 4.172 4.120 -0.000 0.000 0.300 7 V C 1.111 177.277 176.094 0.120 0.000 1.186 7 V CA 1.370 63.719 62.300 0.081 0.000 1.311 7 V CB -0.010 31.859 31.823 0.077 0.000 0.917 7 V HN 0.430 nan 8.190 nan 0.000 0.512 8 I N 3.882 124.500 120.570 0.080 0.000 2.795 8 I HA 0.357 4.527 4.170 -0.000 0.000 0.314 8 I C -1.230 174.952 176.117 0.107 0.000 1.502 8 I CA -0.479 60.895 61.300 0.123 0.000 0.781 8 I CB -0.145 37.949 38.000 0.156 0.000 1.902 8 I HN 0.436 nan 8.210 nan 0.000 0.681 9 L N -0.139 121.123 121.223 0.065 0.000 2.933 9 L HA 1.041 5.381 4.340 -0.000 0.000 0.271 9 L C -0.832 176.083 176.870 0.074 0.000 1.071 9 L CA -1.275 53.611 54.840 0.077 0.000 0.938 9 L CB 1.054 43.120 42.059 0.012 0.000 1.534 9 L HN 0.145 nan 8.230 nan 0.000 0.396 10 A N -0.457 122.452 122.820 0.147 0.000 2.497 10 A HA 0.867 5.187 4.320 -0.000 0.000 0.280 10 A C -2.923 174.840 177.584 0.298 0.000 1.065 10 A CA -1.319 50.822 52.037 0.174 0.000 0.781 10 A CB 1.012 20.124 19.000 0.187 0.000 1.289 10 A HN 0.492 nan 8.150 nan 0.000 0.415 11 P HA 0.019 nan 4.420 nan 0.000 0.267 11 P C 0.012 177.547 177.300 0.391 0.000 1.195 11 P CA 0.093 63.370 63.100 0.296 0.000 0.773 11 P CB 0.552 32.328 31.700 0.126 0.000 0.837 12 V N 4.609 124.643 119.914 0.200 0.000 2.276 12 V HA 0.000 4.120 4.120 -0.000 0.000 0.249 12 V C 1.470 177.820 176.094 0.427 0.000 1.160 12 V CA 0.297 62.715 62.300 0.197 0.000 1.042 12 V CB -0.892 30.792 31.823 -0.231 0.000 1.224 12 V HN 0.423 nan 8.190 nan 0.000 0.496 13 L N 3.258 124.773 121.223 0.486 0.000 2.642 13 L HA 0.025 4.365 4.340 -0.000 0.000 0.236 13 L C 1.515 178.690 176.870 0.508 0.000 1.169 13 L CA 0.289 55.409 54.840 0.468 0.000 0.851 13 L CB -0.822 41.430 42.059 0.321 0.000 0.968 13 L HN 0.671 nan 8.230 nan 0.000 0.453 14 S N 0.230 116.182 115.700 0.421 0.000 2.537 14 S HA -0.004 4.466 4.470 -0.000 0.000 0.286 14 S C 1.095 175.473 174.600 -0.370 0.000 1.299 14 S CA -0.245 58.027 58.200 0.120 0.000 1.067 14 S CB 1.474 64.793 63.200 0.199 0.000 0.864 14 S HN 0.412 nan 8.310 nan 0.000 0.494 15 E N 4.590 124.350 120.200 -0.733 0.000 2.017 15 E HA -0.294 4.056 4.350 -0.000 0.000 0.220 15 E C 1.560 177.719 176.600 -0.735 0.000 1.032 15 E CA 2.557 58.257 56.400 -1.168 0.000 0.888 15 E CB -0.568 28.825 29.700 -0.512 0.000 0.801 15 E HN 0.844 nan 8.360 nan 0.000 0.503 16 K N 0.644 120.818 120.400 -0.377 0.000 2.127 16 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 16 K C 2.144 178.539 176.600 -0.342 0.000 1.050 16 K CA 1.930 58.057 56.287 -0.266 0.000 0.929 16 K CB -1.094 31.299 32.500 -0.179 0.000 0.715 16 K HN 0.338 nan 8.250 nan 0.000 0.457 17 A N 0.308 122.893 122.820 -0.392 0.000 2.125 17 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 17 A C 1.548 178.263 177.584 -1.448 0.000 1.156 17 A CA 1.035 52.704 52.037 -0.614 0.000 0.671 17 A CB -0.659 18.192 19.000 -0.248 0.000 0.794 17 A HN 0.260 nan 8.150 nan 0.000 0.459 18 Y N -0.107 119.565 120.300 -1.047 0.000 2.014 18 Y HA -0.250 4.300 4.550 -0.000 0.000 0.270 18 Y C 3.020 178.468 175.900 -0.753 0.000 1.145 18 Y CA 0.478 58.034 58.100 -0.907 0.000 1.106 18 Y CB -1.571 36.768 38.460 -0.202 0.000 0.968 18 Y HN 0.354 nan 8.280 nan 0.000 0.484 19 A N 0.334 122.999 122.820 -0.257 0.000 1.954 19 A HA -0.311 4.009 4.320 -0.000 0.000 0.222 19 A C 2.669 180.089 177.584 -0.273 0.000 1.199 19 A CA 2.587 54.502 52.037 -0.203 0.000 0.657 19 A CB -1.573 17.334 19.000 -0.156 0.000 0.823 19 A HN 0.554 nan 8.150 nan 0.000 0.463 20 G N -1.305 107.244 108.800 -0.418 0.000 2.421 20 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 20 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 20 G C 1.478 176.137 174.900 -0.400 0.000 1.171 20 G CA 0.994 45.888 45.100 -0.344 0.000 0.775 20 G HN 0.586 nan 8.290 nan 0.000 0.543 21 F N 1.774 121.417 119.950 -0.512 0.000 2.091 21 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 21 F C 3.277 178.659 175.800 -0.697 0.000 1.103 21 F CA 0.455 57.858 58.000 -0.995 0.000 1.228 21 F CB -0.418 38.426 39.000 -0.260 0.000 0.984 21 F HN 0.264 nan 8.300 nan 0.000 0.477 22 A N 0.918 123.654 122.820 -0.141 0.000 1.896 22 A HA -0.292 4.028 4.320 -0.000 0.000 0.220 22 A C 1.839 179.380 177.584 -0.072 0.000 1.206 22 A CA 2.614 54.607 52.037 -0.073 0.000 0.647 22 A CB -0.650 18.312 19.000 -0.064 0.000 0.828 22 A HN 0.527 nan 8.150 nan 0.000 0.455 23 E N -2.797 117.338 120.200 -0.108 0.000 2.539 23 E HA 0.401 4.751 4.350 -0.000 0.000 0.215 23 E C 0.862 177.451 176.600 -0.019 0.000 0.965 23 E CA 0.941 57.313 56.400 -0.045 0.000 1.019 23 E CB -0.207 29.475 29.700 -0.030 0.000 1.059 23 E HN 0.648 nan 8.360 nan 0.000 0.496 24 G N -0.377 108.386 108.800 -0.061 0.000 4.378 24 G HA2 0.051 4.011 3.960 -0.000 0.000 0.191 24 G HA3 0.051 4.011 3.960 -0.000 0.000 0.191 24 G C -0.002 174.970 174.900 0.121 0.000 0.748 24 G CA -0.489 44.648 45.100 0.060 0.000 0.826 24 G HN 0.054 nan 8.290 nan 0.000 0.464 25 K N -0.385 120.011 120.400 -0.008 0.000 2.306 25 K HA 0.787 5.107 4.320 -0.000 0.000 0.236 25 K C -1.690 174.949 176.600 0.065 0.000 1.013 25 K CA -0.876 55.485 56.287 0.124 0.000 0.857 25 K CB 2.069 34.587 32.500 0.031 0.000 1.214 25 K HN 0.067 nan 8.250 nan 0.000 0.449 26 Y N -0.416 120.037 120.300 0.256 0.000 2.513 26 Y HA 0.229 4.779 4.550 -0.000 0.000 0.340 26 Y C -0.363 175.308 175.900 -0.381 0.000 1.055 26 Y CA -0.952 57.359 58.100 0.353 0.000 1.020 26 Y CB 2.380 41.191 38.460 0.585 0.000 1.301 26 Y HN 0.616 nan 8.280 nan 0.000 0.453 27 T N 0.374 114.654 114.554 -0.458 0.000 2.829 27 T HA 0.902 5.252 4.350 -0.000 0.000 0.280 27 T C -1.030 172.570 174.700 -1.834 0.000 0.999 27 T CA -0.443 61.011 62.100 -1.076 0.000 0.983 27 T CB 0.666 69.351 68.868 -0.305 0.000 0.968 27 T HN 0.359 nan 8.240 nan 0.000 0.446 28 F N -0.590 119.218 119.950 -0.238 0.000 2.754 28 F HA 0.727 5.254 4.527 -0.000 0.000 0.320 28 F C -1.345 174.109 175.800 -0.576 0.000 1.156 28 F CA -1.926 55.856 58.000 -0.364 0.000 0.950 28 F CB 1.061 39.960 39.000 -0.167 0.000 1.388 28 F HN 0.553 nan 8.300 nan 0.000 0.485 29 W N 1.542 122.960 121.300 0.198 0.000 2.469 29 W HA 0.712 5.372 4.660 -0.000 0.000 0.320 29 W C -0.804 175.779 176.519 0.106 0.000 1.086 29 W CA -0.931 56.471 57.345 0.096 0.000 1.211 29 W CB 1.654 31.154 29.460 0.067 0.000 1.298 29 W HN 0.431 nan 8.180 nan 0.000 0.525 30 V N -0.887 119.174 119.914 0.245 0.000 2.925 30 V HA 0.386 4.506 4.120 -0.000 0.000 0.311 30 V C -0.041 176.170 176.094 0.195 0.000 1.104 30 V CA -1.468 60.938 62.300 0.176 0.000 0.954 30 V CB 1.348 33.234 31.823 0.104 0.000 1.022 30 V HN 0.740 nan 8.190 nan 0.000 0.427 31 H N 4.090 123.213 119.070 0.089 0.000 3.241 31 H HA 0.022 4.578 4.556 -0.000 0.000 0.236 31 H C -2.135 173.247 175.328 0.090 0.000 0.801 31 H CA -0.992 55.109 56.048 0.089 0.000 1.394 31 H CB 0.511 30.323 29.762 0.085 0.000 1.482 31 H HN 0.546 nan 8.280 nan 0.000 0.500 32 P HA -0.084 nan 4.420 nan 0.000 0.250 32 P C 0.156 177.413 177.300 -0.071 0.000 1.198 32 P CA 0.849 64.048 63.100 0.165 0.000 1.118 32 P CB -0.012 31.836 31.700 0.247 0.000 1.208 33 K N 2.007 122.251 120.400 -0.259 0.000 0.969 33 K HA -0.018 4.302 4.320 -0.000 0.000 0.064 33 K C 0.078 176.490 176.600 -0.313 0.000 2.452 33 K CA 0.232 56.290 56.287 -0.381 0.000 0.984 33 K CB -1.006 31.072 32.500 -0.704 0.000 2.737 33 K HN 0.264 nan 8.250 nan 0.000 0.317 34 A N 2.644 125.242 122.820 -0.369 0.000 2.584 34 A HA 0.199 4.519 4.320 -0.000 0.000 0.239 34 A C 0.272 177.824 177.584 -0.053 0.000 1.043 34 A CA 1.184 53.141 52.037 -0.135 0.000 0.756 34 A CB -0.072 18.904 19.000 -0.040 0.000 0.963 34 A HN 0.344 nan 8.150 nan 0.000 0.511 35 T N 2.091 116.627 114.554 -0.030 0.000 2.855 35 T HA 0.077 4.427 4.350 -0.000 0.000 0.314 35 T C 1.527 176.231 174.700 0.006 0.000 1.077 35 T CA 0.464 62.560 62.100 -0.008 0.000 1.095 35 T CB 0.645 69.510 68.868 -0.005 0.000 0.987 35 T HN 0.743 nan 8.240 nan 0.000 0.546 36 K N 1.066 121.475 120.400 0.016 0.000 2.057 36 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 36 K C 2.326 178.937 176.600 0.019 0.000 1.050 36 K CA 1.750 58.051 56.287 0.023 0.000 0.935 36 K CB -0.762 31.754 32.500 0.027 0.000 0.715 36 K HN 0.734 nan 8.250 nan 0.000 0.439 37 T N -0.881 113.681 114.554 0.013 0.000 2.881 37 T HA -0.114 4.236 4.350 -0.000 0.000 0.270 37 T C 1.643 176.347 174.700 0.007 0.000 1.068 37 T CA 1.271 63.377 62.100 0.010 0.000 1.131 37 T CB -0.233 68.639 68.868 0.007 0.000 0.871 37 T HN 0.267 nan 8.240 nan 0.000 0.479 38 E N 1.076 121.279 120.200 0.005 0.000 2.077 38 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 38 E C 1.998 178.601 176.600 0.006 0.000 0.989 38 E CA 0.833 57.235 56.400 0.003 0.000 0.800 38 E CB -0.434 29.265 29.700 -0.001 0.000 0.746 38 E HN 0.537 nan 8.360 nan 0.000 0.452 39 I N 0.723 121.301 120.570 0.013 0.000 2.099 39 I HA -0.370 3.800 4.170 -0.000 0.000 0.239 39 I C 2.241 178.365 176.117 0.012 0.000 1.066 39 I CA 1.509 62.820 61.300 0.018 0.000 1.324 39 I CB -0.423 37.600 38.000 0.037 0.000 1.037 39 I HN 0.109 nan 8.210 nan 0.000 0.401 40 K N 0.505 120.915 120.400 0.017 0.000 2.059 40 K HA -0.241 4.079 4.320 -0.000 0.000 0.212 40 K C 1.952 178.556 176.600 0.006 0.000 1.050 40 K CA 2.006 58.302 56.287 0.016 0.000 0.927 40 K CB -0.371 32.139 32.500 0.017 0.000 0.714 40 K HN 0.253 nan 8.250 nan 0.000 0.447 41 N N 0.465 119.167 118.700 0.002 0.000 2.080 41 N HA -0.099 4.641 4.740 -0.000 0.000 0.189 41 N C 1.718 177.223 175.510 -0.008 0.000 1.036 41 N CA 1.501 54.550 53.050 -0.002 0.000 0.846 41 N CB -0.459 38.026 38.487 -0.004 0.000 1.015 41 N HN 0.220 nan 8.380 nan 0.000 0.423 42 A N 0.564 123.377 122.820 -0.012 0.000 1.892 42 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 42 A C 2.442 180.003 177.584 -0.038 0.000 1.188 42 A CA 1.683 53.706 52.037 -0.023 0.000 0.631 42 A CB -1.116 17.870 19.000 -0.024 0.000 0.822 42 A HN 0.116 nan 8.150 nan 0.000 0.447 43 V N -0.231 119.657 119.914 -0.044 0.000 2.217 43 V HA -0.368 3.752 4.120 -0.000 0.000 0.248 43 V C 2.462 178.549 176.094 -0.010 0.000 1.050 43 V CA 2.653 64.921 62.300 -0.054 0.000 1.007 43 V CB -0.930 30.878 31.823 -0.026 0.000 0.639 43 V HN 0.714 nan 8.190 nan 0.000 0.452 44 E N -0.181 120.020 120.200 0.001 0.000 2.026 44 E HA -0.270 4.080 4.350 -0.000 0.000 0.206 44 E C 2.219 178.827 176.600 0.013 0.000 1.028 44 E CA 2.447 58.853 56.400 0.010 0.000 0.845 44 E CB -0.399 29.304 29.700 0.006 0.000 0.772 44 E HN 0.841 nan 8.360 nan 0.000 0.462 45 T N -0.595 113.963 114.554 0.008 0.000 2.867 45 T HA 0.002 4.352 4.350 -0.000 0.000 0.268 45 T C 1.938 176.654 174.700 0.027 0.000 1.057 45 T CA 0.901 63.007 62.100 0.010 0.000 1.136 45 T CB -0.195 68.675 68.868 0.004 0.000 0.874 45 T HN 0.214 nan 8.240 nan 0.000 0.466 46 A N 1.311 124.151 122.820 0.032 0.000 1.841 46 A HA 0.159 4.479 4.320 -0.000 0.000 0.214 46 A C 1.735 179.437 177.584 0.196 0.000 1.195 46 A CA 1.006 53.079 52.037 0.060 0.000 0.611 46 A CB -0.835 18.157 19.000 -0.014 0.000 0.835 46 A HN 0.455 nan 8.150 nan 0.000 0.443 47 F N -0.480 119.406 119.950 -0.107 0.000 2.664 47 F HA 0.328 4.855 4.527 -0.000 0.000 0.303 47 F C -0.165 175.578 175.800 -0.095 0.000 1.092 47 F CA -0.673 57.255 58.000 -0.119 0.000 1.305 47 F CB -0.378 38.516 39.000 -0.178 0.000 1.054 47 F HN 0.108 nan 8.300 nan 0.000 0.565 48 K N -0.342 120.067 120.400 0.016 0.000 5.760 48 K HA -0.125 4.195 4.320 -0.000 0.000 0.466 48 K C -0.070 176.491 176.600 -0.065 0.000 1.122 48 K CA 0.914 57.173 56.287 -0.047 0.000 1.299 48 K CB -1.445 30.999 32.500 -0.093 0.000 1.874 48 K HN 0.220 nan 8.250 nan 0.000 0.355 49 V N -1.952 117.948 119.914 -0.022 0.000 6.095 49 V HA 0.684 4.804 4.120 -0.000 0.000 0.305 49 V C -1.174 174.919 176.094 -0.001 0.000 1.648 49 V CA -0.317 61.973 62.300 -0.017 0.000 0.696 49 V CB 1.899 33.726 31.823 0.007 0.000 1.427 49 V HN 0.487 nan 8.190 nan 0.000 0.409 50 K N 1.031 121.441 120.400 0.016 0.000 2.865 50 K HA 0.369 4.689 4.320 -0.000 0.000 0.259 50 K C -1.059 175.564 176.600 0.038 0.000 1.236 50 K CA -0.203 56.098 56.287 0.023 0.000 1.024 50 K CB 0.523 33.037 32.500 0.023 0.000 1.344 50 K HN 0.700 nan 8.250 nan 0.000 0.558 51 V N 1.412 121.347 119.914 0.035 0.000 2.506 51 V HA 0.022 4.142 4.120 -0.000 0.000 0.296 51 V C 0.337 176.461 176.094 0.051 0.000 1.004 51 V CA -0.105 62.222 62.300 0.046 0.000 1.150 51 V CB 0.182 32.026 31.823 0.035 0.000 0.911 51 V HN 0.396 nan 8.190 nan 0.000 0.476 52 V N 5.266 125.221 119.914 0.068 0.000 2.577 52 V HA 0.482 4.602 4.120 -0.000 0.000 0.303 52 V C -0.097 176.039 176.094 0.069 0.000 1.042 52 V CA -1.363 60.974 62.300 0.062 0.000 0.872 52 V CB 1.677 33.540 31.823 0.066 0.000 0.998 52 V HN 0.985 nan 8.190 nan 0.000 0.423 53 K N 2.486 122.918 120.400 0.052 0.000 6.244 53 K HA -0.107 4.213 4.320 -0.000 0.000 0.672 53 K C -0.870 175.766 176.600 0.060 0.000 1.917 53 K CA 0.142 56.458 56.287 0.048 0.000 1.561 53 K CB -0.366 32.160 32.500 0.044 0.000 1.816 53 K HN 0.459 nan 8.250 nan 0.000 0.310 54 V N 4.515 124.459 119.914 0.050 0.000 2.380 54 V HA 0.272 4.392 4.120 -0.000 0.000 0.286 54 V C 0.080 176.198 176.094 0.040 0.000 1.015 54 V CA -0.730 61.603 62.300 0.056 0.000 0.834 54 V CB 1.488 33.343 31.823 0.053 0.000 1.009 54 V HN 0.670 nan 8.190 nan 0.000 0.428 55 N N 2.546 121.266 118.700 0.032 0.000 2.402 55 N HA 0.828 5.568 4.740 -0.000 0.000 0.294 55 N C -0.772 174.746 175.510 0.013 0.000 1.203 55 N CA -0.688 52.373 53.050 0.019 0.000 0.838 55 N CB 2.844 41.333 38.487 0.004 0.000 1.306 55 N HN 0.667 nan 8.380 nan 0.000 0.510 56 T N -1.401 113.169 114.554 0.026 0.000 2.900 56 T HA 0.656 5.006 4.350 -0.000 0.000 0.303 56 T C -0.771 173.978 174.700 0.082 0.000 1.142 56 T CA -0.817 61.306 62.100 0.038 0.000 1.007 56 T CB 1.741 70.665 68.868 0.094 0.000 1.156 56 T HN 0.483 nan 8.240 nan 0.000 0.490 57 L N 0.848 122.114 121.223 0.071 0.000 2.469 57 L HA 0.830 5.170 4.340 -0.000 0.000 0.256 57 L C -1.900 175.077 176.870 0.178 0.000 1.006 57 L CA -0.868 54.070 54.840 0.162 0.000 0.832 57 L CB 2.249 44.334 42.059 0.045 0.000 1.421 57 L HN 0.976 nan 8.230 nan 0.000 0.410 58 H N 0.945 120.062 119.070 0.078 0.000 2.961 58 H HA 0.806 5.362 4.556 -0.000 0.000 0.371 58 H C -1.425 173.976 175.328 0.121 0.000 1.190 58 H CA -0.471 55.647 56.048 0.117 0.000 1.138 58 H CB 2.432 32.244 29.762 0.083 0.000 1.816 58 H HN 0.438 nan 8.280 nan 0.000 0.551 59 V N 2.167 122.231 119.914 0.250 0.000 2.817 59 V HA 0.543 4.663 4.120 -0.000 0.000 0.303 59 V C -1.197 174.961 176.094 0.105 0.000 1.151 59 V CA -0.732 61.665 62.300 0.161 0.000 0.929 59 V CB 1.593 33.509 31.823 0.155 0.000 1.030 59 V HN 0.937 nan 8.190 nan 0.000 0.427 60 R N 4.571 125.116 120.500 0.075 0.000 2.700 60 R HA 0.879 5.219 4.340 -0.000 0.000 0.253 60 R C 0.245 176.557 176.300 0.021 0.000 1.091 60 R CA -0.346 55.781 56.100 0.045 0.000 1.104 60 R CB 1.202 31.529 30.300 0.045 0.000 1.202 60 R HN 0.880 nan 8.270 nan 0.000 0.532 61 G N 0.720 109.524 108.800 0.007 0.000 2.377 61 G HA2 0.401 4.361 3.960 -0.000 0.000 0.299 61 G HA3 0.401 4.361 3.960 -0.000 0.000 0.299 61 G C -0.837 174.065 174.900 0.003 0.000 1.150 61 G CA -0.697 44.401 45.100 -0.003 0.000 0.847 61 G HN 0.286 nan 8.290 nan 0.000 0.501 62 K N 1.602 122.003 120.400 0.002 0.000 2.579 62 K HA 0.451 4.771 4.320 -0.000 0.000 0.250 62 K C -0.559 176.041 176.600 0.001 0.000 0.952 62 K CA -1.094 55.196 56.287 0.004 0.000 0.857 62 K CB 1.850 34.354 32.500 0.007 0.000 1.123 62 K HN 0.493 nan 8.250 nan 0.000 0.433 63 K N 0.809 121.210 120.400 0.001 0.000 3.029 63 K HA -0.086 4.234 4.320 -0.000 0.000 0.254 63 K C -1.088 175.511 176.600 -0.001 0.000 1.224 63 K CA 0.347 56.634 56.287 -0.000 0.000 0.743 63 K CB -0.994 31.505 32.500 -0.002 0.000 1.570 63 K HN 0.592 nan 8.250 nan 0.000 0.510 64 K N 2.061 122.462 120.400 0.001 0.000 2.521 64 K HA 0.299 4.619 4.320 -0.000 0.000 0.248 64 K C -0.546 176.059 176.600 0.008 0.000 0.978 64 K CA -0.794 55.494 56.287 0.002 0.000 0.947 64 K CB 0.611 33.111 32.500 0.001 0.000 1.165 64 K HN 0.151 nan 8.250 nan 0.000 0.445 65 R N 4.058 124.561 120.500 0.006 0.000 2.298 65 R HA 0.194 4.534 4.340 -0.000 0.000 0.310 65 R C -0.181 176.128 176.300 0.016 0.000 1.068 65 R CA -0.682 55.423 56.100 0.008 0.000 0.957 65 R CB 0.006 30.305 30.300 -0.000 0.000 1.003 65 R HN 0.342 nan 8.270 nan 0.000 0.454 66 L N -0.018 121.223 121.223 0.031 0.000 2.387 66 L HA 0.479 4.819 4.340 -0.000 0.000 0.259 66 L C 0.823 177.729 176.870 0.060 0.000 1.050 66 L CA -0.125 54.741 54.840 0.045 0.000 0.922 66 L CB 1.352 43.445 42.059 0.057 0.000 1.280 66 L HN 0.893 nan 8.230 nan 0.000 0.449 67 G N 2.680 111.504 108.800 0.039 0.000 3.947 67 G HA2 -0.460 3.500 3.960 -0.000 0.000 0.365 67 G HA3 -0.460 3.500 3.960 -0.000 0.000 0.365 67 G C 1.267 176.194 174.900 0.044 0.000 1.532 67 G CA 1.116 46.241 45.100 0.042 0.000 1.426 67 G HN 0.718 nan 8.290 nan 0.000 0.794 68 R N -0.883 119.680 120.500 0.105 0.000 2.404 68 R HA 0.449 4.789 4.340 -0.000 0.000 0.237 68 R C -0.106 176.151 176.300 -0.071 0.000 0.907 68 R CA 0.046 56.192 56.100 0.077 0.000 1.063 68 R CB 0.395 30.815 30.300 0.200 0.000 1.134 68 R HN 0.476 nan 8.270 nan 0.000 0.529 69 Y N -1.092 119.206 120.300 -0.003 0.000 2.715 69 Y HA 0.506 5.056 4.550 -0.000 0.000 0.331 69 Y C -0.555 175.343 175.900 -0.003 0.000 1.197 69 Y CA -0.877 57.222 58.100 -0.003 0.000 1.079 69 Y CB 1.593 40.051 38.460 -0.002 0.000 1.298 69 Y HN -0.177 nan 8.280 nan 0.000 0.477 70 L N -0.666 120.636 121.223 0.133 0.000 2.510 70 L HA 1.011 5.351 4.340 -0.000 0.000 0.252 70 L C -0.751 176.157 176.870 0.063 0.000 1.091 70 L CA -0.385 54.496 54.840 0.069 0.000 0.888 70 L CB 2.514 44.587 42.059 0.023 0.000 1.507 70 L HN 0.800 nan 8.230 nan 0.000 0.407 71 G N 0.041 108.864 108.800 0.038 0.000 2.561 71 G HA2 0.399 4.359 3.960 -0.000 0.000 0.310 71 G HA3 0.399 4.359 3.960 -0.000 0.000 0.310 71 G C -1.274 173.635 174.900 0.016 0.000 1.292 71 G CA -0.313 44.804 45.100 0.028 0.000 0.811 71 G HN 0.544 nan 8.290 nan 0.000 0.482 72 K N -0.793 119.614 120.400 0.011 0.000 2.608 72 K HA 0.386 4.706 4.320 -0.000 0.000 0.209 72 K C 0.404 177.004 176.600 -0.001 0.000 1.369 72 K CA -0.338 55.952 56.287 0.005 0.000 1.029 72 K CB 1.521 34.025 32.500 0.006 0.000 1.139 72 K HN 0.561 nan 8.250 nan 0.000 0.623 73 R N -0.014 120.485 120.500 -0.001 0.000 4.265 73 R HA -0.096 4.244 4.340 -0.000 0.000 0.170 73 R C -2.731 173.568 176.300 -0.002 0.000 0.476 73 R CA -0.103 55.992 56.100 -0.008 0.000 0.656 73 R CB -1.114 29.173 30.300 -0.021 0.000 1.255 73 R HN 0.115 nan 8.270 nan 0.000 0.427 74 P HA 0.423 nan 4.420 nan 0.000 0.330 74 P C -1.193 176.115 177.300 0.015 0.000 1.323 74 P CA -0.010 63.094 63.100 0.006 0.000 0.828 74 P CB 0.634 32.335 31.700 0.002 0.000 2.009 75 D N 0.094 120.512 120.400 0.029 0.000 2.425 75 D HA 0.333 4.973 4.640 -0.000 0.000 0.240 75 D C -0.484 175.849 176.300 0.055 0.000 1.080 75 D CA -0.151 53.884 54.000 0.058 0.000 0.836 75 D CB 1.891 42.749 40.800 0.097 0.000 1.125 75 D HN 0.111 nan 8.370 nan 0.000 0.525 76 R N 2.023 122.546 120.500 0.039 0.000 2.295 76 R HA 0.269 4.609 4.340 -0.000 0.000 0.324 76 R C -0.555 175.860 176.300 0.192 0.000 0.968 76 R CA -0.610 55.497 56.100 0.011 0.000 0.837 76 R CB 0.834 30.997 30.300 -0.228 0.000 1.133 76 R HN 0.171 nan 8.270 nan 0.000 0.450 77 K N 3.226 123.783 120.400 0.261 0.000 2.159 77 K HA 0.338 4.658 4.320 -0.000 0.000 0.266 77 K C -0.955 175.800 176.600 0.258 0.000 0.975 77 K CA -0.631 55.724 56.287 0.115 0.000 0.865 77 K CB 1.018 33.464 32.500 -0.091 0.000 1.087 77 K HN 0.445 nan 8.250 nan 0.000 0.446 78 K N 1.879 122.244 120.400 -0.059 0.000 2.221 78 K HA 0.644 4.964 4.320 -0.000 0.000 0.258 78 K C -1.729 174.716 176.600 -0.259 0.000 0.944 78 K CA -0.686 55.410 56.287 -0.319 0.000 0.823 78 K CB 1.932 34.214 32.500 -0.363 0.000 1.113 78 K HN 0.705 nan 8.250 nan 0.000 0.431 79 A N 3.760 126.434 122.820 -0.243 0.000 2.547 79 A HA 0.605 4.925 4.320 -0.000 0.000 0.297 79 A C -1.622 175.895 177.584 -0.112 0.000 1.056 79 A CA -0.778 51.196 52.037 -0.105 0.000 0.688 79 A CB 0.962 19.958 19.000 -0.007 0.000 1.282 79 A HN 0.478 nan 8.150 nan 0.000 0.400 80 I N 1.523 122.053 120.570 -0.066 0.000 2.509 80 I HA 0.717 4.887 4.170 -0.000 0.000 0.293 80 I C -0.440 175.737 176.117 0.100 0.000 1.020 80 I CA -1.027 60.232 61.300 -0.068 0.000 1.088 80 I CB 1.036 38.970 38.000 -0.110 0.000 1.267 80 I HN 0.456 nan 8.210 nan 0.000 0.430 81 V N 5.743 125.807 119.914 0.251 0.000 2.789 81 V HA 0.490 4.610 4.120 -0.000 0.000 0.311 81 V C -0.703 175.558 176.094 0.279 0.000 1.073 81 V CA -0.330 62.114 62.300 0.241 0.000 0.921 81 V CB 2.559 34.532 31.823 0.249 0.000 1.009 81 V HN 0.932 nan 8.190 nan 0.000 0.426 82 Q N 2.948 122.867 119.800 0.198 0.000 2.241 82 Q HA 0.725 5.065 4.340 -0.000 0.000 0.262 82 Q C -0.820 175.295 176.000 0.191 0.000 1.014 82 Q CA -0.652 55.281 55.803 0.217 0.000 0.885 82 Q CB 2.209 31.029 28.738 0.135 0.000 1.311 82 Q HN 0.790 nan 8.270 nan 0.000 0.461 83 V N -0.531 119.514 119.914 0.218 0.000 3.403 83 V HA 0.592 4.712 4.120 -0.000 0.000 0.305 83 V C 0.522 176.679 176.094 0.105 0.000 1.060 83 V CA 0.316 62.709 62.300 0.155 0.000 1.053 83 V CB 0.609 32.545 31.823 0.188 0.000 1.198 83 V HN 0.973 nan 8.190 nan 0.000 0.447 84 A N 0.230 123.095 122.820 0.075 0.000 1.993 84 A HA 0.355 4.675 4.320 -0.000 0.000 0.207 84 A C 0.282 177.896 177.584 0.049 0.000 1.224 84 A CA 0.956 53.025 52.037 0.054 0.000 0.749 84 A CB -1.061 17.962 19.000 0.037 0.000 0.884 84 A HN 0.846 nan 8.150 nan 0.000 0.467 85 P HA 0.268 nan 4.420 nan 0.000 0.245 85 P C 0.747 178.085 177.300 0.062 0.000 1.146 85 P CA 1.394 64.521 63.100 0.045 0.000 0.923 85 P CB 1.073 32.791 31.700 0.029 0.000 1.081 86 G N -0.140 108.713 108.800 0.089 0.000 2.155 86 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.130 86 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.130 86 G C -0.096 174.876 174.900 0.121 0.000 1.027 86 G CA -0.517 44.662 45.100 0.133 0.000 0.705 86 G HN 0.254 nan 8.290 nan 0.000 0.496 87 Q N 0.654 120.494 119.800 0.067 0.000 2.199 87 Q HA 0.723 5.063 4.340 -0.000 0.000 0.232 87 Q C 0.661 176.638 176.000 -0.039 0.000 0.969 87 Q CA -0.322 55.488 55.803 0.011 0.000 0.925 87 Q CB 0.718 29.445 28.738 -0.019 0.000 1.198 87 Q HN 0.354 nan 8.270 nan 0.000 0.494 88 K N -0.399 119.934 120.400 -0.111 0.000 2.672 88 K HA -0.231 4.089 4.320 -0.000 0.000 0.595 88 K C 0.449 176.953 176.600 -0.160 0.000 2.575 88 K CA 0.937 57.083 56.287 -0.234 0.000 1.990 88 K CB -1.044 31.300 32.500 -0.259 0.000 2.751 88 K HN 0.919 nan 8.250 nan 0.000 0.150 89 I N -1.943 118.581 120.570 -0.078 0.000 5.449 89 I HA -0.357 3.813 4.170 -0.000 0.000 0.151 89 I C 1.661 177.851 176.117 0.122 0.000 1.812 89 I CA 1.465 62.927 61.300 0.270 0.000 1.955 89 I CB -0.952 36.899 38.000 -0.249 0.000 3.341 89 I HN 0.751 nan 8.210 nan 0.000 0.175 90 E N 1.571 121.786 120.200 0.024 0.000 2.194 90 E HA -0.376 3.974 4.350 -0.000 0.000 0.246 90 E C 2.121 178.759 176.600 0.063 0.000 0.974 90 E CA 2.551 58.975 56.400 0.039 0.000 0.949 90 E CB -0.558 29.131 29.700 -0.018 0.000 0.896 90 E HN 0.646 nan 8.360 nan 0.000 0.550 91 A N 0.010 122.856 122.820 0.042 0.000 1.909 91 A HA -0.305 4.015 4.320 -0.000 0.000 0.221 91 A C 2.210 179.829 177.584 0.059 0.000 1.223 91 A CA 2.604 54.668 52.037 0.046 0.000 0.658 91 A CB -1.093 17.932 19.000 0.042 0.000 0.831 91 A HN 0.250 nan 8.150 nan 0.000 0.462 92 L N 0.449 121.723 121.223 0.086 0.000 1.978 92 L HA -0.291 4.048 4.340 -0.000 0.000 0.218 92 L C 2.620 179.517 176.870 0.044 0.000 1.075 92 L CA 2.720 57.594 54.840 0.056 0.000 0.767 92 L CB -1.352 40.736 42.059 0.048 0.000 0.890 92 L HN 0.756 nan 8.230 nan 0.000 0.434 93 E N -0.597 119.660 120.200 0.095 0.000 2.031 93 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 93 E C 2.318 178.954 176.600 0.061 0.000 0.994 93 E CA 1.180 57.655 56.400 0.125 0.000 0.800 93 E CB -1.103 28.767 29.700 0.283 0.000 0.752 93 E HN 0.385 nan 8.360 nan 0.000 0.447 94 G N 2.104 110.940 108.800 0.060 0.000 2.513 94 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 94 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 94 G C 1.532 176.439 174.900 0.011 0.000 1.160 94 G CA 1.346 46.467 45.100 0.033 0.000 0.767 94 G HN 0.137 nan 8.290 nan 0.000 0.571 95 L N -0.477 120.754 121.223 0.012 0.000 1.924 95 L HA 0.008 4.348 4.340 -0.000 0.000 0.234 95 L C 1.779 178.629 176.870 -0.033 0.000 1.090 95 L CA 1.118 55.959 54.840 0.001 0.000 0.816 95 L CB -0.445 41.620 42.059 0.010 0.000 0.901 95 L HN 0.251 nan 8.230 nan 0.000 0.433 96 I N 0.000 120.531 120.570 -0.066 0.000 2.984 96 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 96 I CA 0.000 61.195 61.300 -0.175 0.000 1.566 96 I CB 0.000 37.975 38.000 -0.041 0.000 1.214 96 I HN 0.000 nan 8.210 nan 0.000 0.494