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 1jwb_1_D DATA FIRST_RESID 2 DATA SEQUENCE IKVLFFAQVR ELVGTDATEV AADFPTVEAL RQHMAAQSDR WALALEDGKL DATA SEQUENCE LAAVNQTLVS FDHPLTDGDE VAFFPPVTGG 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.143 176.117 0.043 0.000 1.063 2 I CA 0.000 61.339 61.300 0.065 0.000 1.566 2 I CB 0.000 38.065 38.000 0.108 0.000 1.214 3 K N 4.535 124.946 120.400 0.018 0.000 2.361 3 K HA 0.302 4.623 4.320 0.001 0.000 0.283 3 K C -0.626 175.938 176.600 -0.059 0.000 1.078 3 K CA 0.278 56.560 56.287 -0.008 0.000 1.041 3 K CB 0.210 32.705 32.500 -0.008 0.000 0.932 3 K HN 0.346 nan 8.250 nan 0.000 0.462 4 V N 7.060 126.917 119.914 -0.095 0.000 2.370 4 V HA 0.339 4.460 4.120 0.001 0.000 0.279 4 V C 0.011 175.827 176.094 -0.464 0.000 1.029 4 V CA -0.782 61.369 62.300 -0.249 0.000 0.870 4 V CB 0.920 32.623 31.823 -0.200 0.000 0.984 4 V HN 0.594 nan 8.190 nan 0.000 0.451 5 L N 4.929 125.865 121.223 -0.478 0.000 2.334 5 L HA 0.692 5.032 4.340 0.001 0.000 0.272 5 L C -0.971 175.472 176.870 -0.712 0.000 1.020 5 L CA -0.439 54.089 54.840 -0.519 0.000 0.812 5 L CB 1.640 43.541 42.059 -0.264 0.000 1.264 5 L HN 0.442 nan 8.230 nan 0.000 0.439 6 F N 0.643 120.480 119.950 -0.190 0.000 2.540 6 F HA 0.579 5.107 4.527 0.001 0.000 0.317 6 F C -0.428 175.189 175.800 -0.306 0.000 1.104 6 F CA -0.457 57.519 58.000 -0.039 0.000 0.913 6 F CB 1.592 40.597 39.000 0.008 0.000 1.170 6 F HN 0.094 nan 8.300 nan 0.000 0.450 7 F N 0.857 120.995 119.950 0.314 0.000 2.561 7 F HA 0.698 5.226 4.527 0.001 0.000 0.321 7 F C 0.766 176.677 175.800 0.186 0.000 1.065 7 F CA -0.312 57.796 58.000 0.181 0.000 0.934 7 F CB 1.748 40.782 39.000 0.058 0.000 1.215 7 F HN 0.804 nan 8.300 nan 0.000 0.471 8 A N 1.185 124.199 122.820 0.322 0.000 5.395 8 A HA -0.388 3.933 4.320 0.001 0.000 0.324 8 A C 1.780 179.447 177.584 0.139 0.000 1.813 8 A CA 1.704 53.863 52.037 0.202 0.000 0.714 8 A CB -1.639 17.485 19.000 0.207 0.000 1.374 8 A HN 0.853 nan 8.150 nan 0.000 0.390 9 Q N -1.078 118.795 119.800 0.122 0.000 2.181 9 Q HA -0.124 4.217 4.340 0.001 0.000 0.205 9 Q C 2.108 178.127 176.000 0.032 0.000 0.980 9 Q CA 2.504 58.343 55.803 0.060 0.000 0.862 9 Q CB -0.351 28.417 28.738 0.051 0.000 0.905 9 Q HN 0.728 nan 8.270 nan 0.000 0.429 10 V N 0.973 120.946 119.914 0.100 0.000 2.255 10 V HA -0.330 3.791 4.120 0.001 0.000 0.247 10 V C 2.536 178.587 176.094 -0.070 0.000 1.051 10 V CA 2.401 64.735 62.300 0.056 0.000 1.018 10 V CB -0.822 31.157 31.823 0.261 0.000 0.641 10 V HN 0.435 nan 8.190 nan 0.000 0.445 11 R N -0.049 120.469 120.500 0.030 0.000 2.083 11 R HA -0.205 4.135 4.340 0.001 0.000 0.237 11 R C 2.334 178.554 176.300 -0.132 0.000 1.137 11 R CA 1.942 58.012 56.100 -0.050 0.000 0.951 11 R CB -0.270 30.040 30.300 0.016 0.000 0.851 11 R HN 0.515 nan 8.270 nan 0.000 0.434 12 E N 0.796 120.951 120.200 -0.076 0.000 2.085 12 E HA -0.200 4.151 4.350 0.001 0.000 0.194 12 E C 2.146 178.655 176.600 -0.151 0.000 0.994 12 E CA 1.113 57.461 56.400 -0.087 0.000 0.801 12 E CB -0.268 29.407 29.700 -0.042 0.000 0.743 12 E HN 0.445 nan 8.360 nan 0.000 0.453 13 L N 0.538 121.645 121.223 -0.192 0.000 2.056 13 L HA -0.114 4.227 4.340 0.001 0.000 0.207 13 L C 2.454 179.065 176.870 -0.432 0.000 1.078 13 L CA 1.112 55.796 54.840 -0.260 0.000 0.749 13 L CB -0.306 41.606 42.059 -0.245 0.000 0.901 13 L HN 0.076 nan 8.230 nan 0.000 0.433 14 V N -3.816 115.722 119.914 -0.627 0.000 3.506 14 V HA 0.392 4.513 4.120 0.001 0.000 0.263 14 V C 1.377 177.119 176.094 -0.586 0.000 1.203 14 V CA 0.496 62.194 62.300 -1.003 0.000 1.133 14 V CB -0.228 30.445 31.823 -1.918 0.000 0.802 14 V HN 0.510 nan 8.190 nan 0.000 0.459 15 G N 0.051 108.634 108.800 -0.362 0.000 2.153 15 G HA2 -0.238 3.723 3.960 0.001 0.000 0.252 15 G HA3 -0.238 3.723 3.960 0.001 0.000 0.252 15 G C 0.236 175.058 174.900 -0.131 0.000 0.994 15 G CA 0.755 45.739 45.100 -0.194 0.000 0.698 15 G HN 1.237 nan 8.290 nan 0.000 0.521 16 T N -0.919 113.536 114.554 -0.166 0.000 2.933 16 T HA 0.514 4.865 4.350 0.001 0.000 0.305 16 T C 0.820 175.557 174.700 0.063 0.000 1.092 16 T CA 0.495 62.580 62.100 -0.025 0.000 1.008 16 T CB 1.248 70.147 68.868 0.052 0.000 1.102 16 T HN 0.124 nan 8.240 nan 0.000 0.469 17 D N 2.461 122.912 120.400 0.085 0.000 2.323 17 D HA 0.440 5.080 4.640 0.001 0.000 0.209 17 D C 0.555 176.931 176.300 0.126 0.000 0.973 17 D CA 0.358 54.386 54.000 0.047 0.000 0.874 17 D CB 0.174 40.942 40.800 -0.053 0.000 0.930 17 D HN 0.748 nan 8.370 nan 0.000 0.521 18 A N -1.106 121.860 122.820 0.244 0.000 2.590 18 A HA 0.583 4.904 4.320 0.001 0.000 0.294 18 A C -1.319 176.434 177.584 0.282 0.000 1.046 18 A CA -0.619 51.541 52.037 0.205 0.000 0.684 18 A CB 1.462 20.480 19.000 0.031 0.000 1.279 18 A HN -0.021 nan 8.150 nan 0.000 0.415 19 T N 1.311 116.039 114.554 0.289 0.000 2.985 19 T HA 0.421 4.771 4.350 0.001 0.000 0.315 19 T C -1.043 173.751 174.700 0.158 0.000 1.001 19 T CA -0.351 61.898 62.100 0.248 0.000 1.016 19 T CB 0.489 69.561 68.868 0.340 0.000 0.993 19 T HN 0.541 nan 8.240 nan 0.000 0.454 20 E N 3.498 123.764 120.200 0.111 0.000 2.383 20 E HA 0.193 4.544 4.350 0.001 0.000 0.257 20 E C 0.740 177.402 176.600 0.103 0.000 1.079 20 E CA 0.172 56.623 56.400 0.085 0.000 0.934 20 E CB 0.660 30.399 29.700 0.065 0.000 0.978 20 E HN 0.623 nan 8.360 nan 0.000 0.462 21 V N -0.369 119.615 119.914 0.117 0.000 3.166 21 V HA 0.856 4.977 4.120 0.001 0.000 0.317 21 V C 0.102 176.271 176.094 0.125 0.000 1.136 21 V CA -1.135 61.254 62.300 0.148 0.000 1.035 21 V CB 1.691 33.652 31.823 0.230 0.000 1.110 21 V HN 0.561 nan 8.190 nan 0.000 0.450 22 A N 0.327 123.215 122.820 0.114 0.000 2.302 22 A HA 0.779 5.100 4.320 0.001 0.000 0.285 22 A C 0.934 178.552 177.584 0.056 0.000 1.105 22 A CA -0.192 51.873 52.037 0.047 0.000 0.816 22 A CB 0.861 19.850 19.000 -0.017 0.000 1.067 22 A HN 2.188 nan 8.150 nan 0.000 0.489 23 A N 1.204 124.035 122.820 0.019 0.000 2.305 23 A HA 0.171 4.492 4.320 0.001 0.000 0.236 23 A C 0.149 177.686 177.584 -0.079 0.000 1.392 23 A CA 0.355 52.408 52.037 0.028 0.000 1.205 23 A CB -0.659 18.353 19.000 0.019 0.000 0.881 23 A HN 0.658 nan 8.150 nan 0.000 0.558 24 D N -0.439 119.781 120.400 -0.300 0.000 2.325 24 D HA 0.153 4.794 4.640 0.001 0.000 0.225 24 D C -0.527 175.347 176.300 -0.711 0.000 1.096 24 D CA 0.353 54.033 54.000 -0.533 0.000 0.844 24 D CB 0.028 40.412 40.800 -0.693 0.000 0.925 24 D HN 0.514 nan 8.370 nan 0.000 0.513 25 F N 0.895 120.823 119.950 -0.038 0.000 2.480 25 F HA 0.280 4.808 4.527 0.001 0.000 0.329 25 F C -1.253 174.548 175.800 0.003 0.000 1.091 25 F CA -2.152 55.834 58.000 -0.022 0.000 0.972 25 F CB 1.697 40.693 39.000 -0.007 0.000 1.150 25 F HN -0.297 nan 8.300 nan 0.000 0.467 26 P HA 0.008 nan 4.420 nan 0.000 0.217 26 P C 0.440 177.811 177.300 0.119 0.000 1.154 26 P CA 1.240 64.404 63.100 0.108 0.000 0.841 26 P CB 0.383 32.132 31.700 0.083 0.000 0.790 27 T N -4.048 110.601 114.554 0.157 0.000 2.550 27 T HA 0.392 4.742 4.350 0.001 0.000 0.256 27 T C 1.013 175.815 174.700 0.171 0.000 0.866 27 T CA -0.272 61.916 62.100 0.147 0.000 1.163 27 T CB 0.778 69.728 68.868 0.137 0.000 1.460 27 T HN -0.238 nan 8.240 nan 0.000 0.498 28 V N 0.552 120.586 119.914 0.200 0.000 2.690 28 V HA 0.233 4.354 4.120 0.001 0.000 0.240 28 V C 2.522 178.755 176.094 0.231 0.000 1.078 28 V CA 1.432 63.884 62.300 0.254 0.000 1.102 28 V CB -0.530 31.491 31.823 0.330 0.000 0.800 28 V HN 0.960 nan 8.190 nan 0.000 0.479 29 E N 1.266 121.585 120.200 0.198 0.000 2.478 29 E HA -0.020 4.330 4.350 0.001 0.000 0.198 29 E C 1.791 178.409 176.600 0.031 0.000 1.046 29 E CA 1.122 57.552 56.400 0.049 0.000 0.870 29 E CB -0.019 29.733 29.700 0.088 0.000 0.818 29 E HN 0.546 nan 8.360 nan 0.000 0.527 30 A N 0.083 122.959 122.820 0.093 0.000 1.887 30 A HA 0.045 4.366 4.320 0.001 0.000 0.212 30 A C 1.917 179.558 177.584 0.094 0.000 1.198 30 A CA 0.699 52.807 52.037 0.118 0.000 0.628 30 A CB -0.563 18.543 19.000 0.177 0.000 0.847 30 A HN 0.361 nan 8.150 nan 0.000 0.449 31 L N 0.383 121.616 121.223 0.016 0.000 1.970 31 L HA -0.157 4.183 4.340 0.001 0.000 0.212 31 L C 2.410 179.213 176.870 -0.112 0.000 1.071 31 L CA 2.451 57.144 54.840 -0.245 0.000 0.751 31 L CB -0.918 41.048 42.059 -0.155 0.000 0.889 31 L HN 0.475 nan 8.230 nan 0.000 0.432 32 R N -1.084 119.380 120.500 -0.059 0.000 2.113 32 R HA -0.234 4.107 4.340 0.001 0.000 0.244 32 R C 2.248 178.425 176.300 -0.206 0.000 1.142 32 R CA 1.999 57.935 56.100 -0.273 0.000 0.953 32 R CB -0.224 29.819 30.300 -0.429 0.000 0.860 32 R HN 0.545 nan 8.270 nan 0.000 0.438 33 Q N -0.623 119.103 119.800 -0.123 0.000 2.030 33 Q HA -0.228 4.112 4.340 0.001 0.000 0.204 33 Q C 2.017 177.982 176.000 -0.057 0.000 0.986 33 Q CA 2.006 57.764 55.803 -0.076 0.000 0.843 33 Q CB -0.669 28.061 28.738 -0.014 0.000 0.904 33 Q HN 0.567 nan 8.270 nan 0.000 0.420 34 H N 0.567 119.583 119.070 -0.089 0.000 2.254 34 H HA -0.073 4.484 4.556 0.001 0.000 0.294 34 H C 2.119 177.346 175.328 -0.169 0.000 1.071 34 H CA 2.348 58.355 56.048 -0.069 0.000 1.228 34 H CB -0.252 29.516 29.762 0.010 0.000 1.358 34 H HN 0.100 nan 8.280 nan 0.000 0.495 35 M N -0.255 119.215 119.600 -0.218 0.000 2.149 35 M HA -0.177 4.304 4.480 0.001 0.000 0.261 35 M C 2.598 178.695 176.300 -0.337 0.000 1.064 35 M CA 1.460 56.522 55.300 -0.397 0.000 1.102 35 M CB -0.379 32.088 32.600 -0.222 0.000 1.369 35 M HN 0.511 nan 8.290 nan 0.000 0.408 36 A N 0.381 123.101 122.820 -0.166 0.000 1.972 36 A HA 0.002 4.322 4.320 0.001 0.000 0.219 36 A C 2.294 179.826 177.584 -0.087 0.000 1.169 36 A CA 1.740 53.742 52.037 -0.058 0.000 0.635 36 A CB -0.706 18.242 19.000 -0.086 0.000 0.810 36 A HN 0.521 nan 8.150 nan 0.000 0.446 37 A N -0.666 122.040 122.820 -0.189 0.000 2.168 37 A HA -0.050 4.271 4.320 0.001 0.000 0.215 37 A C 1.903 179.361 177.584 -0.211 0.000 1.152 37 A CA 1.071 53.003 52.037 -0.174 0.000 0.716 37 A CB -0.421 18.465 19.000 -0.190 0.000 0.794 37 A HN 0.681 nan 8.150 nan 0.000 0.465 38 Q N 0.003 119.601 119.800 -0.336 0.000 2.226 38 Q HA -0.008 4.332 4.340 0.001 0.000 0.204 38 Q C 0.591 176.521 176.000 -0.116 0.000 0.975 38 Q CA 1.048 56.629 55.803 -0.371 0.000 0.866 38 Q CB -0.139 28.091 28.738 -0.846 0.000 0.915 38 Q HN 0.733 nan 8.270 nan 0.000 0.440 39 S N -1.729 114.001 115.700 0.049 0.000 2.633 39 S HA 0.083 4.554 4.470 0.001 0.000 0.271 39 S C -0.848 173.826 174.600 0.124 0.000 1.112 39 S CA -0.754 57.526 58.200 0.133 0.000 0.828 39 S CB 0.640 63.996 63.200 0.261 0.000 1.086 39 S HN -0.055 nan 8.310 nan 0.000 0.461 40 D N 0.993 121.428 120.400 0.058 0.000 2.178 40 D HA -0.013 4.628 4.640 0.001 0.000 0.201 40 D C 1.828 178.134 176.300 0.009 0.000 0.980 40 D CA 0.986 55.000 54.000 0.024 0.000 0.842 40 D CB -0.195 40.606 40.800 0.002 0.000 0.948 40 D HN 0.357 nan 8.370 nan 0.000 0.472 41 R N 0.010 120.507 120.500 -0.006 0.000 2.070 41 R HA -0.111 4.230 4.340 0.001 0.000 0.233 41 R C 2.042 178.245 176.300 -0.161 0.000 1.137 41 R CA 1.148 57.180 56.100 -0.113 0.000 0.945 41 R CB -1.109 29.085 30.300 -0.177 0.000 0.845 41 R HN 0.318 nan 8.270 nan 0.000 0.430 42 W N 0.255 121.483 121.300 -0.121 0.000 2.338 42 W HA -0.148 4.513 4.660 0.001 0.000 0.304 42 W C 2.373 178.807 176.519 -0.143 0.000 1.212 42 W CA 1.755 59.010 57.345 -0.151 0.000 1.264 42 W CB -0.573 28.793 29.460 -0.157 0.000 1.142 42 W HN 0.236 nan 8.180 nan 0.000 0.512 43 A N -0.363 122.522 122.820 0.108 0.000 1.902 43 A HA -0.180 4.141 4.320 0.001 0.000 0.217 43 A C 1.896 179.469 177.584 -0.018 0.000 1.181 43 A CA 1.658 53.709 52.037 0.023 0.000 0.623 43 A CB -1.044 17.959 19.000 0.006 0.000 0.818 43 A HN 0.273 nan 8.150 nan 0.000 0.443 44 L N -0.202 121.003 121.223 -0.031 0.000 2.017 44 L HA -0.063 4.277 4.340 0.001 0.000 0.208 44 L C 2.725 179.560 176.870 -0.059 0.000 1.073 44 L CA 2.259 57.072 54.840 -0.044 0.000 0.745 44 L CB -0.800 41.228 42.059 -0.051 0.000 0.894 44 L HN 0.345 nan 8.230 nan 0.000 0.432 45 A N -0.639 122.121 122.820 -0.099 0.000 1.883 45 A HA -0.147 4.174 4.320 0.001 0.000 0.217 45 A C 2.008 179.550 177.584 -0.070 0.000 1.186 45 A CA 2.040 54.008 52.037 -0.115 0.000 0.624 45 A CB -0.846 18.004 19.000 -0.251 0.000 0.822 45 A HN 0.475 nan 8.150 nan 0.000 0.444 46 L N -0.264 120.912 121.223 -0.079 0.000 2.741 46 L HA 0.181 4.522 4.340 0.001 0.000 0.237 46 L C 0.497 177.290 176.870 -0.130 0.000 1.178 46 L CA -0.379 54.377 54.840 -0.139 0.000 0.973 46 L CB -0.188 41.739 42.059 -0.220 0.000 1.255 46 L HN 0.416 nan 8.230 nan 0.000 0.498 47 E N 1.915 122.074 120.200 -0.068 0.000 2.558 47 E HA -0.130 4.221 4.350 0.001 0.000 0.255 47 E C 0.114 176.694 176.600 -0.033 0.000 0.968 47 E CA -0.096 56.273 56.400 -0.050 0.000 0.939 47 E CB 0.461 30.147 29.700 -0.024 0.000 0.921 47 E HN 0.091 nan 8.360 nan 0.000 0.477 48 D N 3.212 123.581 120.400 -0.050 0.000 2.472 48 D HA 0.005 4.645 4.640 0.001 0.000 0.237 48 D C 0.963 177.308 176.300 0.075 0.000 1.141 48 D CA 1.541 55.545 54.000 0.007 0.000 0.875 48 D CB 0.879 41.669 40.800 -0.017 0.000 1.192 48 D HN 0.735 nan 8.370 nan 0.000 0.450 49 G N 4.218 113.113 108.800 0.159 0.000 2.420 49 G HA2 -0.297 3.664 3.960 0.001 0.000 0.221 49 G HA3 -0.297 3.664 3.960 0.001 0.000 0.221 49 G C 0.777 175.724 174.900 0.078 0.000 1.117 49 G CA 0.368 45.531 45.100 0.105 0.000 0.657 49 G HN 0.559 nan 8.290 nan 0.000 0.512 50 K N 0.120 120.560 120.400 0.067 0.000 2.811 50 K HA 0.652 4.973 4.320 0.001 0.000 0.217 50 K C -0.448 176.185 176.600 0.055 0.000 1.115 50 K CA -0.089 56.223 56.287 0.043 0.000 1.179 50 K CB 0.554 33.068 32.500 0.025 0.000 0.994 50 K HN 0.346 nan 8.250 nan 0.000 0.464 51 L N -0.126 121.155 121.223 0.096 0.000 2.518 51 L HA 0.516 4.856 4.340 0.001 0.000 0.257 51 L C -2.032 174.890 176.870 0.086 0.000 0.980 51 L CA -0.734 54.184 54.840 0.130 0.000 0.837 51 L CB 1.634 43.833 42.059 0.233 0.000 1.410 51 L HN -0.002 nan 8.230 nan 0.000 0.410 52 L N 2.737 123.896 121.223 -0.107 0.000 2.371 52 L HA 0.977 5.317 4.340 0.001 0.000 0.262 52 L C -0.870 175.888 176.870 -0.187 0.000 1.006 52 L CA -0.780 53.856 54.840 -0.340 0.000 0.818 52 L CB 2.163 43.719 42.059 -0.838 0.000 1.354 52 L HN 0.824 nan 8.230 nan 0.000 0.415 53 A N 1.707 124.448 122.820 -0.131 0.000 2.422 53 A HA 0.895 5.216 4.320 0.001 0.000 0.302 53 A C -1.088 176.463 177.584 -0.055 0.000 1.041 53 A CA -0.410 51.613 52.037 -0.023 0.000 0.708 53 A CB 1.799 20.905 19.000 0.177 0.000 1.257 53 A HN 0.711 nan 8.150 nan 0.000 0.414 54 A N 1.430 124.245 122.820 -0.007 0.000 2.350 54 A HA 0.736 5.056 4.320 0.001 0.000 0.324 54 A C -0.756 176.761 177.584 -0.111 0.000 1.118 54 A CA -0.498 51.522 52.037 -0.028 0.000 0.783 54 A CB 1.195 20.234 19.000 0.064 0.000 1.236 54 A HN 1.319 nan 8.150 nan 0.000 0.457 55 V N 3.019 122.840 119.914 -0.155 0.000 2.384 55 V HA 0.333 4.454 4.120 0.001 0.000 0.287 55 V C 0.065 176.098 176.094 -0.102 0.000 1.020 55 V CA -0.926 61.299 62.300 -0.126 0.000 0.850 55 V CB 1.013 32.775 31.823 -0.102 0.000 0.987 55 V HN 0.964 nan 8.190 nan 0.000 0.436 56 N N 4.564 123.231 118.700 -0.055 0.000 2.705 56 N HA -0.218 4.523 4.740 0.001 0.000 0.255 56 N C 0.745 176.228 175.510 -0.045 0.000 1.008 56 N CA 1.234 54.263 53.050 -0.035 0.000 0.742 56 N CB -0.561 37.919 38.487 -0.011 0.000 0.906 56 N HN 1.010 nan 8.380 nan 0.000 0.541 57 Q N -3.553 116.217 119.800 -0.051 0.000 2.374 57 Q HA -0.191 4.149 4.340 0.001 0.000 0.218 57 Q C -0.748 175.215 176.000 -0.062 0.000 0.691 57 Q CA 1.594 57.363 55.803 -0.057 0.000 1.340 57 Q CB -1.122 27.586 28.738 -0.049 0.000 1.498 57 Q HN 0.517 nan 8.270 nan 0.000 0.739 58 T N 0.556 115.066 114.554 -0.074 0.000 2.848 58 T HA 0.588 4.939 4.350 0.001 0.000 0.285 58 T C -0.269 174.368 174.700 -0.106 0.000 0.995 58 T CA -0.620 61.429 62.100 -0.085 0.000 0.970 58 T CB 1.190 69.998 68.868 -0.100 0.000 0.976 58 T HN 0.119 nan 8.240 nan 0.000 0.441 59 L N 4.014 125.194 121.223 -0.072 0.000 2.367 59 L HA 0.594 4.935 4.340 0.001 0.000 0.275 59 L C 0.143 176.933 176.870 -0.134 0.000 1.129 59 L CA -0.323 54.475 54.840 -0.070 0.000 0.839 59 L CB 0.572 42.614 42.059 -0.029 0.000 1.133 59 L HN 0.425 nan 8.230 nan 0.000 0.453 60 V N -0.186 119.630 119.914 -0.164 0.000 3.141 60 V HA 0.675 4.796 4.120 0.001 0.000 0.312 60 V C -0.017 175.977 176.094 -0.167 0.000 1.157 60 V CA -0.908 61.290 62.300 -0.170 0.000 1.041 60 V CB 1.621 33.291 31.823 -0.255 0.000 1.071 60 V HN 0.756 nan 8.190 nan 0.000 0.441 61 S N 0.179 115.818 115.700 -0.101 0.000 2.645 61 S HA 0.470 4.941 4.470 0.001 0.000 0.266 61 S C 0.316 174.886 174.600 -0.050 0.000 1.258 61 S CA -0.301 57.801 58.200 -0.163 0.000 0.990 61 S CB 0.297 63.459 63.200 -0.063 0.000 0.967 61 S HN 0.608 nan 8.310 nan 0.000 0.556 62 F N 0.493 120.485 119.950 0.071 0.000 2.772 62 F HA 0.040 4.568 4.527 0.001 0.000 0.301 62 F C 0.591 176.448 175.800 0.096 0.000 1.250 62 F CA -0.190 57.866 58.000 0.093 0.000 1.441 62 F CB -0.110 38.942 39.000 0.086 0.000 1.112 62 F HN 0.552 nan 8.300 nan 0.000 0.563 63 D N -3.180 117.363 120.400 0.239 0.000 2.479 63 D HA 0.025 4.665 4.640 0.001 0.000 0.216 63 D C 0.441 176.839 176.300 0.163 0.000 1.110 63 D CA -0.090 54.014 54.000 0.173 0.000 0.841 63 D CB -0.397 40.475 40.800 0.121 0.000 1.040 63 D HN 0.151 nan 8.370 nan 0.000 0.505 64 H N 2.078 121.194 119.070 0.077 0.000 2.998 64 H HA 0.121 4.678 4.556 0.001 0.000 0.353 64 H C -2.200 173.168 175.328 0.066 0.000 1.099 64 H CA -0.066 56.014 56.048 0.053 0.000 1.393 64 H CB 0.629 30.411 29.762 0.034 0.000 1.343 64 H HN -0.045 nan 8.280 nan 0.000 0.609 65 P HA 0.273 nan 4.420 nan 0.000 0.292 65 P C -1.218 176.124 177.300 0.071 0.000 1.308 65 P CA -0.576 62.526 63.100 0.003 0.000 0.933 65 P CB 2.312 33.966 31.700 -0.076 0.000 1.217 66 L N 0.128 121.405 121.223 0.090 0.000 2.256 66 L HA 0.840 5.181 4.340 0.001 0.000 0.261 66 L C 0.137 177.051 176.870 0.072 0.000 1.022 66 L CA -0.610 54.290 54.840 0.099 0.000 0.828 66 L CB 1.899 44.029 42.059 0.119 0.000 1.374 66 L HN 0.356 nan 8.230 nan 0.000 0.436 67 T N -1.588 113.006 114.554 0.067 0.000 2.830 67 T HA 0.134 4.484 4.350 0.001 0.000 0.322 67 T C -1.495 173.232 174.700 0.045 0.000 1.501 67 T CA -0.743 61.385 62.100 0.047 0.000 1.036 67 T CB 2.012 70.900 68.868 0.032 0.000 1.379 67 T HN 0.575 nan 8.240 nan 0.000 0.493 68 D N 0.479 120.900 120.400 0.034 0.000 2.533 68 D HA 0.340 4.981 4.640 0.001 0.000 0.236 68 D C 1.449 177.765 176.300 0.027 0.000 1.137 68 D CA 2.302 56.320 54.000 0.030 0.000 0.867 68 D CB 0.160 40.971 40.800 0.018 0.000 1.170 68 D HN 0.995 nan 8.370 nan 0.000 0.474 69 G N 3.290 112.106 108.800 0.028 0.000 2.194 69 G HA2 -0.233 3.727 3.960 0.001 0.000 0.236 69 G HA3 -0.233 3.727 3.960 0.001 0.000 0.236 69 G C 0.059 174.973 174.900 0.024 0.000 0.987 69 G CA 0.099 45.212 45.100 0.023 0.000 0.635 69 G HN 0.606 nan 8.290 nan 0.000 0.520 70 D N 1.075 121.494 120.400 0.031 0.000 2.312 70 D HA 0.478 5.118 4.640 0.001 0.000 0.252 70 D C 0.363 176.671 176.300 0.012 0.000 1.150 70 D CA 0.068 54.086 54.000 0.029 0.000 0.870 70 D CB 1.238 42.067 40.800 0.047 0.000 1.153 70 D HN 0.515 nan 8.370 nan 0.000 0.457 71 E N 1.650 121.848 120.200 -0.005 0.000 2.227 71 E HA 0.426 4.777 4.350 0.001 0.000 0.282 71 E C -1.306 175.257 176.600 -0.062 0.000 1.015 71 E CA -0.684 55.700 56.400 -0.027 0.000 0.823 71 E CB 0.853 30.543 29.700 -0.016 0.000 1.081 71 E HN 0.071 nan 8.360 nan 0.000 0.396 72 V N 3.166 123.010 119.914 -0.117 0.000 2.588 72 V HA 0.701 4.822 4.120 0.001 0.000 0.304 72 V C -0.540 175.372 176.094 -0.303 0.000 1.042 72 V CA -0.737 61.427 62.300 -0.227 0.000 0.877 72 V CB 1.526 33.172 31.823 -0.296 0.000 0.996 72 V HN 0.804 nan 8.190 nan 0.000 0.425 73 A N 4.752 127.411 122.820 -0.268 0.000 2.330 73 A HA 0.884 5.205 4.320 0.001 0.000 0.313 73 A C -1.165 176.391 177.584 -0.046 0.000 1.124 73 A CA -0.356 51.638 52.037 -0.071 0.000 0.774 73 A CB 0.749 19.866 19.000 0.195 0.000 1.198 73 A HN 0.668 nan 8.150 nan 0.000 0.465 74 F N 2.446 122.555 119.950 0.264 0.000 2.436 74 F HA 0.705 5.233 4.527 0.001 0.000 0.340 74 F C -0.106 175.999 175.800 0.508 0.000 1.113 74 F CA -0.287 57.902 58.000 0.316 0.000 1.022 74 F CB 1.563 40.740 39.000 0.294 0.000 1.128 74 F HN 0.668 nan 8.300 nan 0.000 0.466 75 F N 2.392 122.589 119.950 0.411 0.000 2.741 75 F HA 0.696 5.224 4.527 0.002 0.000 0.311 75 F C -3.470 172.463 175.800 0.221 0.000 1.149 75 F CA -3.060 55.123 58.000 0.307 0.000 0.930 75 F CB 0.862 40.034 39.000 0.288 0.000 1.312 75 F HN 0.027 nan 8.300 nan 0.000 0.450 76 P HA 0.385 nan 4.420 nan 0.000 0.278 76 P C -2.672 174.641 177.300 0.023 0.000 1.238 76 P CA -1.252 61.890 63.100 0.069 0.000 0.794 76 P CB 0.687 32.465 31.700 0.130 0.000 0.955 77 P HA 0.252 nan 4.420 nan 0.000 0.276 77 P C -0.954 176.373 177.300 0.045 0.000 1.261 77 P CA -0.202 62.890 63.100 -0.013 0.000 0.800 77 P CB 0.657 32.333 31.700 -0.041 0.000 1.066 78 V N 0.320 120.263 119.914 0.049 0.000 2.711 78 V HA 0.277 4.397 4.120 0.001 0.000 0.304 78 V C 0.665 176.778 176.094 0.031 0.000 1.097 78 V CA -0.226 62.102 62.300 0.047 0.000 0.906 78 V CB 1.811 33.672 31.823 0.063 0.000 1.015 78 V HN 0.788 nan 8.190 nan 0.000 0.427 79 T N -0.307 114.261 114.554 0.023 0.000 3.043 79 T HA 0.309 4.659 4.350 0.001 0.000 0.272 79 T C 0.795 175.504 174.700 0.015 0.000 0.990 79 T CA 0.433 62.543 62.100 0.016 0.000 0.897 79 T CB 0.666 69.541 68.868 0.011 0.000 1.111 79 T HN 0.868 nan 8.240 nan 0.000 0.529 80 G N -0.139 108.671 108.800 0.017 0.000 2.616 80 G HA2 0.633 4.594 3.960 0.001 0.000 0.268 80 G HA3 0.633 4.594 3.960 0.001 0.000 0.268 80 G C 0.065 174.973 174.900 0.013 0.000 1.213 80 G CA -0.133 44.975 45.100 0.014 0.000 0.926 80 G HN 0.822 nan 8.290 nan 0.000 0.523 81 G N 0.000 108.806 108.800 0.011 0.000 5.446 81 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 81 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 81 G CA 0.000 45.105 45.100 0.009 0.000 0.502 81 G HN 0.000 nan 8.290 nan 0.000 0.925