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 3ee7_1_D DATA FIRST_RESID 4 DATA SEQUENCE LSPVALRQMS CAAGTTQTAC TDDNALAYYN NSKXGRFVLA LLSDHQDLKW DATA SEQUENCE ARFPKSDGTG TIYTELEPPC RFVTDTPKGP KVKYLYFIKG LNNLNRGMVL DATA SEQUENCE ESLAATVRLQ LEH 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.836 176.870 -0.057 0.000 1.165 4 L CA 0.000 54.775 54.840 -0.108 0.000 0.813 4 L CB 0.000 42.000 42.059 -0.098 0.000 0.961 5 S N 1.496 117.176 115.700 -0.033 0.000 2.548 5 S HA 0.839 5.309 4.470 0.000 0.000 0.286 5 S C -2.923 171.677 174.600 0.001 0.000 1.098 5 S CA -1.319 56.873 58.200 -0.015 0.000 0.930 5 S CB 1.919 65.114 63.200 -0.009 0.000 1.070 5 S HN 0.237 nan 8.310 nan 0.000 0.480 6 P HA 0.431 nan 4.420 nan 0.000 0.280 6 P C -1.150 176.157 177.300 0.011 0.000 1.244 6 P CA -0.331 62.773 63.100 0.007 0.000 0.784 6 P CB 1.189 32.889 31.700 0.001 0.000 0.913 7 V N 1.967 121.890 119.914 0.016 0.000 3.108 7 V HA 0.510 4.630 4.120 0.000 0.000 0.287 7 V C -0.842 175.257 176.094 0.008 0.000 1.436 7 V CA -0.796 61.512 62.300 0.014 0.000 1.001 7 V CB 1.980 33.816 31.823 0.022 0.000 1.141 7 V HN 0.816 nan 8.190 nan 0.000 0.443 8 A N 6.016 128.835 122.820 -0.001 0.000 2.565 8 A HA 0.431 4.751 4.320 0.000 0.000 0.237 8 A C 0.112 177.680 177.584 -0.027 0.000 1.053 8 A CA 0.292 52.324 52.037 -0.008 0.000 0.755 8 A CB -0.211 18.783 19.000 -0.009 0.000 0.980 8 A HN 0.964 nan 8.150 nan 0.000 0.506 9 L N 2.050 123.262 121.223 -0.019 0.000 2.473 9 L HA 0.326 4.666 4.340 0.000 0.000 0.268 9 L C 1.024 177.816 176.870 -0.130 0.000 1.215 9 L CA 0.263 55.077 54.840 -0.045 0.000 0.823 9 L CB 0.222 42.315 42.059 0.057 0.000 1.099 9 L HN 0.832 nan 8.230 nan 0.000 0.483 10 R N 0.601 120.885 120.500 -0.360 0.000 2.888 10 R HA 0.553 4.893 4.340 0.000 0.000 0.264 10 R C -1.396 174.551 176.300 -0.588 0.000 1.045 10 R CA -0.927 54.863 56.100 -0.516 0.000 0.962 10 R CB 2.131 31.971 30.300 -0.767 0.000 1.210 10 R HN 0.471 nan 8.270 nan 0.000 0.479 11 Q N 1.201 120.808 119.800 -0.321 0.000 2.433 11 Q HA 0.607 4.947 4.340 0.000 0.000 0.279 11 Q C -1.019 175.074 176.000 0.155 0.000 1.105 11 Q CA -0.717 55.000 55.803 -0.144 0.000 0.815 11 Q CB 2.728 31.287 28.738 -0.297 0.000 1.403 11 Q HN 0.551 nan 8.270 nan 0.000 0.435 12 M N -1.789 117.933 119.600 0.204 0.000 2.421 12 M HA 0.674 5.154 4.480 0.000 0.000 0.287 12 M C -1.232 175.134 176.300 0.109 0.000 1.183 12 M CA -0.766 54.646 55.300 0.187 0.000 0.916 12 M CB 2.311 35.041 32.600 0.216 0.000 1.701 12 M HN 0.361 nan 8.290 nan 0.000 0.470 13 S N 2.117 117.853 115.700 0.060 0.000 2.562 13 S HA 0.591 5.061 4.470 0.000 0.000 0.281 13 S C -0.140 174.466 174.600 0.011 0.000 1.333 13 S CA -0.319 57.897 58.200 0.027 0.000 1.052 13 S CB 0.200 63.406 63.200 0.010 0.000 0.884 13 S HN 0.911 nan 8.310 nan 0.000 0.506 14 C N 0.516 119.795 119.300 -0.035 0.000 3.318 14 C HA 0.927 5.387 4.460 0.000 0.000 0.322 14 C C -0.497 174.388 174.990 -0.174 0.000 1.398 14 C CA -1.247 57.675 59.018 -0.159 0.000 1.339 14 C CB 0.577 28.137 27.740 -0.300 0.000 1.668 14 C HN 0.890 nan 8.230 nan 0.000 0.462 15 A N 1.064 123.730 122.820 -0.256 0.000 2.260 15 A HA 0.904 5.224 4.320 0.000 0.000 0.314 15 A C 0.114 177.581 177.584 -0.196 0.000 1.257 15 A CA 0.419 52.351 52.037 -0.176 0.000 0.871 15 A CB 0.356 19.269 19.000 -0.145 0.000 1.166 15 A HN 2.341 nan 8.150 nan 0.000 0.522 16 A N 1.761 124.514 122.820 -0.113 0.000 2.387 16 A HA 1.045 5.365 4.320 0.000 0.000 0.298 16 A C 0.226 177.789 177.584 -0.035 0.000 1.165 16 A CA -0.231 51.757 52.037 -0.081 0.000 0.814 16 A CB 1.601 20.528 19.000 -0.121 0.000 1.357 16 A HN 2.321 nan 8.150 nan 0.000 0.443 17 G N -2.081 106.724 108.800 0.009 0.000 2.430 17 G HA2 0.467 4.427 3.960 0.000 0.000 0.300 17 G HA3 0.467 4.427 3.960 0.000 0.000 0.300 17 G C 0.279 175.233 174.900 0.089 0.000 1.330 17 G CA 0.669 45.776 45.100 0.013 0.000 0.813 17 G HN 1.410 nan 8.290 nan 0.000 0.487 18 T N -2.404 112.194 114.554 0.073 0.000 3.085 18 T HA 0.350 4.700 4.350 0.000 0.000 0.263 18 T C 0.978 175.821 174.700 0.237 0.000 1.127 18 T CA 1.649 63.826 62.100 0.129 0.000 1.103 18 T CB -0.414 68.490 68.868 0.061 0.000 0.921 18 T HN 1.594 nan 8.240 nan 0.000 0.510 19 T N -2.423 112.220 114.554 0.148 0.000 2.853 19 T HA 0.396 4.746 4.350 0.000 0.000 0.311 19 T C 0.419 174.969 174.700 -0.250 0.000 1.307 19 T CA -0.978 61.075 62.100 -0.079 0.000 1.019 19 T CB 1.907 70.699 68.868 -0.127 0.000 1.264 19 T HN -0.052 nan 8.240 nan 0.000 0.497 20 Q N 0.375 119.755 119.800 -0.699 0.000 2.112 20 Q HA -0.121 4.220 4.340 0.000 0.000 0.206 20 Q C 2.128 177.986 176.000 -0.238 0.000 0.987 20 Q CA 2.458 57.919 55.803 -0.570 0.000 0.858 20 Q CB -0.649 27.358 28.738 -1.218 0.000 0.905 20 Q HN 0.852 nan 8.270 nan 0.000 0.420 21 T N 0.935 115.328 114.554 -0.268 0.000 2.720 21 T HA -0.194 4.156 4.350 0.000 0.000 0.268 21 T C 1.943 176.600 174.700 -0.072 0.000 1.037 21 T CA 1.273 63.285 62.100 -0.147 0.000 1.144 21 T CB -0.398 68.384 68.868 -0.142 0.000 0.864 21 T HN 0.432 nan 8.240 nan 0.000 0.444 22 A N 0.833 123.612 122.820 -0.068 0.000 1.940 22 A HA -0.101 4.219 4.320 0.000 0.000 0.219 22 A C 1.637 179.209 177.584 -0.020 0.000 1.176 22 A CA 0.762 52.776 52.037 -0.038 0.000 0.631 22 A CB -1.316 17.669 19.000 -0.025 0.000 0.814 22 A HN 0.612 nan 8.150 nan 0.000 0.446 23 C N 1.623 120.934 119.300 0.018 0.000 2.698 23 C HA 0.281 4.741 4.460 0.000 0.000 0.394 23 C C 2.049 177.036 174.990 -0.006 0.000 1.358 23 C CA 0.439 59.468 59.018 0.019 0.000 1.428 23 C CB -2.000 25.791 27.740 0.086 0.000 2.259 23 C HN 0.728 nan 8.230 nan 0.000 0.614 24 T N 0.037 114.572 114.554 -0.031 0.000 3.535 24 T HA 0.155 4.505 4.350 0.000 0.000 0.223 24 T C 0.224 174.898 174.700 -0.042 0.000 0.933 24 T CA 0.422 62.502 62.100 -0.032 0.000 1.445 24 T CB 0.010 68.858 68.868 -0.033 0.000 1.286 24 T HN 0.684 nan 8.240 nan 0.000 0.436 25 D N 0.929 121.306 120.400 -0.039 0.000 2.414 25 D HA 0.281 4.921 4.640 0.000 0.000 0.241 25 D C -1.328 174.952 176.300 -0.034 0.000 1.008 25 D CA -0.667 53.311 54.000 -0.037 0.000 1.001 25 D CB 0.883 41.670 40.800 -0.022 0.000 1.277 25 D HN 0.129 nan 8.370 nan 0.000 0.538 26 D N 0.701 121.081 120.400 -0.033 0.000 2.570 26 D HA 0.006 4.646 4.640 0.000 0.000 0.243 26 D C 0.555 176.861 176.300 0.010 0.000 1.171 26 D CA 0.518 54.504 54.000 -0.025 0.000 0.879 26 D CB -0.103 40.686 40.800 -0.020 0.000 1.143 26 D HN 0.443 nan 8.370 nan 0.000 0.511 27 N N 0.944 119.660 118.700 0.026 0.000 2.381 27 N HA 0.321 5.061 4.740 0.000 0.000 0.257 27 N C -0.878 174.686 175.510 0.090 0.000 1.409 27 N CA -0.556 52.552 53.050 0.095 0.000 0.836 27 N CB 0.469 39.061 38.487 0.175 0.000 1.384 27 N HN 0.261 nan 8.380 nan 0.000 0.490 28 A N -0.217 122.627 122.820 0.039 0.000 2.566 28 A HA 0.656 4.976 4.320 0.000 0.000 0.290 28 A C -2.323 175.279 177.584 0.030 0.000 1.071 28 A CA -0.741 51.323 52.037 0.045 0.000 0.658 28 A CB 0.864 19.890 19.000 0.042 0.000 1.285 28 A HN 0.153 nan 8.150 nan 0.000 0.427 29 L N 0.810 122.057 121.223 0.040 0.000 2.341 29 L HA 0.853 5.193 4.340 0.000 0.000 0.278 29 L C 0.079 176.965 176.870 0.027 0.000 1.005 29 L CA -0.032 54.806 54.840 -0.003 0.000 0.818 29 L CB 1.491 43.502 42.059 -0.080 0.000 1.259 29 L HN 1.335 nan 8.230 nan 0.000 0.418 30 A N 4.357 127.224 122.820 0.078 0.000 2.287 30 A HA 0.586 4.906 4.320 0.000 0.000 0.317 30 A C -1.472 176.186 177.584 0.123 0.000 1.220 30 A CA -0.380 51.768 52.037 0.185 0.000 0.835 30 A CB 0.215 19.462 19.000 0.411 0.000 1.180 30 A HN 0.609 nan 8.150 nan 0.000 0.500 31 Y N 1.903 122.259 120.300 0.095 0.000 2.335 31 Y HA 0.410 4.960 4.550 0.000 0.000 0.331 31 Y C 0.205 176.136 175.900 0.052 0.000 1.094 31 Y CA 0.736 58.852 58.100 0.025 0.000 1.253 31 Y CB 0.524 38.978 38.460 -0.010 0.000 1.203 31 Y HN 0.695 nan 8.280 nan 0.000 0.508 32 Y N 0.562 120.919 120.300 0.095 0.000 2.581 32 Y HA 0.543 5.093 4.550 0.000 0.000 0.345 32 Y C -1.324 174.621 175.900 0.075 0.000 1.036 32 Y CA -1.668 56.440 58.100 0.014 0.000 1.042 32 Y CB 1.375 39.798 38.460 -0.062 0.000 1.289 32 Y HN 0.513 nan 8.280 nan 0.000 0.471 33 N N 1.998 120.873 118.700 0.291 0.000 2.392 33 N HA 0.162 4.902 4.740 0.000 0.000 0.283 33 N C -0.686 175.022 175.510 0.329 0.000 1.003 33 N CA -0.437 52.756 53.050 0.239 0.000 0.892 33 N CB 1.073 39.730 38.487 0.284 0.000 1.193 33 N HN 1.002 nan 8.380 nan 0.000 0.487 34 N N 1.721 120.576 118.700 0.258 0.000 2.203 34 N HA -0.084 4.656 4.740 0.000 0.000 0.207 34 N C 0.690 176.277 175.510 0.129 0.000 1.130 34 N CA -0.141 53.049 53.050 0.234 0.000 0.861 34 N CB -0.171 38.482 38.487 0.277 0.000 1.005 34 N HN 0.437 nan 8.380 nan 0.000 0.507 35 S N -0.774 114.986 115.700 0.101 0.000 2.493 35 S HA -0.108 4.362 4.470 0.000 0.000 0.243 35 S C 0.828 175.452 174.600 0.039 0.000 0.991 35 S CA 0.550 58.783 58.200 0.056 0.000 0.957 35 S CB -0.005 63.217 63.200 0.037 0.000 0.756 35 S HN 0.452 nan 8.310 nan 0.000 0.521 39 R N 0.010 120.495 120.500 -0.025 0.000 2.388 39 R HA 0.369 4.709 4.340 0.000 0.000 0.314 39 R C -1.508 174.793 176.300 0.002 0.000 0.959 39 R CA -0.673 55.384 56.100 -0.072 0.000 0.851 39 R CB 2.019 32.070 30.300 -0.416 0.000 1.168 39 R HN 0.369 nan 8.270 nan 0.000 0.472 40 F N 4.476 124.426 119.950 -0.001 0.000 2.371 40 F HA 0.257 4.784 4.527 0.000 0.000 0.363 40 F C -0.306 175.500 175.800 0.010 0.000 1.122 40 F CA -0.817 57.172 58.000 -0.018 0.000 1.129 40 F CB 0.887 39.897 39.000 0.017 0.000 1.173 40 F HN 0.103 nan 8.300 nan 0.000 0.489 41 V N 8.321 127.806 119.914 -0.714 0.000 2.488 41 V HA 0.028 4.148 4.120 0.000 0.000 0.277 41 V C 0.579 176.260 176.094 -0.688 0.000 1.046 41 V CA -0.069 61.883 62.300 -0.580 0.000 0.986 41 V CB 1.000 32.393 31.823 -0.716 0.000 0.989 41 V HN 0.802 nan 8.190 nan 0.000 0.475 42 L N 4.241 125.293 121.223 -0.284 0.000 2.349 42 L HA 0.601 4.941 4.340 0.000 0.000 0.200 42 L C 0.882 177.808 176.870 0.093 0.000 1.064 42 L CA 1.355 56.129 54.840 -0.110 0.000 0.821 42 L CB -0.456 41.636 42.059 0.056 0.000 1.027 42 L HN 0.779 nan 8.230 nan 0.000 0.476 43 A N -0.970 121.929 122.820 0.133 0.000 2.609 43 A HA 0.755 5.075 4.320 0.000 0.000 0.291 43 A C -1.639 176.085 177.584 0.234 0.000 1.096 43 A CA -0.411 51.703 52.037 0.129 0.000 0.684 43 A CB 1.167 20.098 19.000 -0.115 0.000 1.282 43 A HN -0.038 nan 8.150 nan 0.000 0.412 44 L N 0.735 122.082 121.223 0.207 0.000 2.362 44 L HA 0.624 4.964 4.340 0.000 0.000 0.271 44 L C -1.348 175.712 176.870 0.316 0.000 1.002 44 L CA -0.893 54.096 54.840 0.249 0.000 0.818 44 L CB 1.843 44.000 42.059 0.162 0.000 1.298 44 L HN 0.661 nan 8.230 nan 0.000 0.420 45 L N 2.433 123.823 121.223 0.279 0.000 2.333 45 L HA 0.712 5.052 4.340 0.000 0.000 0.280 45 L C -0.449 176.575 176.870 0.256 0.000 1.004 45 L CA 0.344 55.367 54.840 0.304 0.000 0.820 45 L CB 1.746 43.970 42.059 0.275 0.000 1.247 45 L HN 0.620 nan 8.230 nan 0.000 0.416 46 S N 2.316 118.210 115.700 0.323 0.000 2.596 46 S HA 0.478 4.948 4.470 0.000 0.000 0.270 46 S C -0.305 174.424 174.600 0.215 0.000 1.155 46 S CA -0.525 57.816 58.200 0.235 0.000 0.827 46 S CB 1.319 64.688 63.200 0.281 0.000 1.130 46 S HN 0.687 nan 8.310 nan 0.000 0.467 47 D N 0.648 121.041 120.400 -0.012 0.000 2.305 47 D HA 0.134 4.774 4.640 0.000 0.000 0.206 47 D C 0.111 176.410 176.300 -0.002 0.000 0.974 47 D CA 0.877 54.851 54.000 -0.044 0.000 0.871 47 D CB -0.101 40.560 40.800 -0.232 0.000 0.947 47 D HN 0.521 nan 8.370 nan 0.000 0.516 48 H N 0.822 119.993 119.070 0.169 0.000 2.511 48 H HA 0.182 4.738 4.556 0.000 0.000 0.346 48 H C 1.013 176.312 175.328 -0.049 0.000 1.128 48 H CA 0.126 56.200 56.048 0.042 0.000 1.342 48 H CB 1.059 30.841 29.762 0.034 0.000 1.470 48 H HN 0.151 nan 8.280 nan 0.000 0.546 49 Q N 0.777 120.451 119.800 -0.210 0.000 2.155 49 Q HA 0.063 4.403 4.340 0.000 0.000 0.220 49 Q C -0.706 175.254 176.000 -0.065 0.000 0.819 49 Q CA -0.253 55.268 55.803 -0.471 0.000 1.032 49 Q CB 0.279 28.243 28.738 -1.290 0.000 1.151 49 Q HN 0.539 nan 8.270 nan 0.000 0.487 50 D N 0.191 120.630 120.400 0.064 0.000 2.469 50 D HA 0.141 4.781 4.640 0.000 0.000 0.215 50 D C 0.288 176.638 176.300 0.084 0.000 1.154 50 D CA -0.388 53.651 54.000 0.065 0.000 0.832 50 D CB 0.036 40.844 40.800 0.014 0.000 1.008 50 D HN 0.198 nan 8.370 nan 0.000 0.506 51 L N 0.533 121.803 121.223 0.077 0.000 2.514 51 L HA 0.101 4.441 4.340 0.000 0.000 0.280 51 L C 1.388 178.205 176.870 -0.089 0.000 1.223 51 L CA 0.324 55.084 54.840 -0.133 0.000 0.864 51 L CB 0.634 42.346 42.059 -0.577 0.000 1.118 51 L HN -0.086 nan 8.230 nan 0.000 0.494 52 K N 1.621 121.994 120.400 -0.044 0.000 2.567 52 K HA 0.180 4.500 4.320 0.000 0.000 0.218 52 K C -0.749 175.656 176.600 -0.325 0.000 1.440 52 K CA 0.231 56.462 56.287 -0.093 0.000 0.995 52 K CB 0.954 33.497 32.500 0.071 0.000 1.186 52 K HN 0.460 nan 8.250 nan 0.000 0.593 53 W N 0.529 121.805 121.300 -0.040 0.000 3.062 53 W HA 0.631 5.291 4.660 0.000 0.000 0.336 53 W C -1.137 175.358 176.519 -0.040 0.000 1.224 53 W CA -0.806 56.548 57.345 0.015 0.000 1.159 53 W CB 1.530 31.040 29.460 0.083 0.000 1.454 53 W HN -0.110 nan 8.180 nan 0.000 0.569 54 A N 1.956 124.924 122.820 0.247 0.000 2.427 54 A HA 0.798 5.118 4.320 0.000 0.000 0.298 54 A C -1.417 176.022 177.584 -0.241 0.000 1.036 54 A CA -0.952 51.045 52.037 -0.065 0.000 0.701 54 A CB 1.694 20.676 19.000 -0.030 0.000 1.250 54 A HN 0.652 nan 8.150 nan 0.000 0.412 55 R N 1.760 121.905 120.500 -0.592 0.000 2.346 55 R HA 0.664 5.004 4.340 0.000 0.000 0.311 55 R C -1.918 173.829 176.300 -0.921 0.000 0.983 55 R CA -0.307 55.326 56.100 -0.778 0.000 0.880 55 R CB 0.614 30.520 30.300 -0.657 0.000 1.100 55 R HN 0.581 nan 8.270 nan 0.000 0.453 56 F N 5.723 125.502 119.950 -0.286 0.000 2.577 56 F HA 0.377 4.904 4.527 0.000 0.000 0.344 56 F C -2.115 173.588 175.800 -0.162 0.000 1.145 56 F CA -2.323 55.571 58.000 -0.176 0.000 0.996 56 F CB 2.114 41.038 39.000 -0.127 0.000 1.248 56 F HN 0.380 nan 8.300 nan 0.000 0.447 57 P HA 0.188 nan 4.420 nan 0.000 0.281 57 P C -0.611 176.698 177.300 0.015 0.000 1.252 57 P CA -0.581 62.510 63.100 -0.015 0.000 0.778 57 P CB 0.762 32.440 31.700 -0.037 0.000 0.895 58 K N 1.127 121.536 120.400 0.014 0.000 2.397 58 K HA 0.019 4.339 4.320 0.000 0.000 0.265 58 K C 1.528 178.127 176.600 -0.003 0.000 0.982 58 K CA 0.112 56.404 56.287 0.008 0.000 0.931 58 K CB 0.047 32.555 32.500 0.013 0.000 0.943 58 K HN 0.303 nan 8.250 nan 0.000 0.501 59 S N 1.519 117.212 115.700 -0.011 0.000 2.356 59 S HA -0.159 4.311 4.470 0.000 0.000 0.223 59 S C 1.304 175.901 174.600 -0.006 0.000 1.032 59 S CA 2.002 60.194 58.200 -0.014 0.000 1.005 59 S CB -0.351 62.837 63.200 -0.019 0.000 0.867 59 S HN 0.759 nan 8.310 nan 0.000 0.449 60 D N -0.145 120.254 120.400 -0.001 0.000 2.263 60 D HA 0.115 4.755 4.640 0.000 0.000 0.208 60 D C 1.315 177.616 176.300 0.002 0.000 0.971 60 D CA 1.011 55.012 54.000 0.002 0.000 0.867 60 D CB -0.958 39.845 40.800 0.004 0.000 0.929 60 D HN 0.558 nan 8.370 nan 0.000 0.492 61 G N -1.199 107.602 108.800 0.002 0.000 2.142 61 G HA2 -0.272 3.688 3.960 0.000 0.000 0.225 61 G HA3 -0.272 3.688 3.960 0.000 0.000 0.225 61 G C 0.863 175.767 174.900 0.007 0.000 1.015 61 G CA 0.474 45.576 45.100 0.003 0.000 0.716 61 G HN 0.350 nan 8.290 nan 0.000 0.508 62 T N -0.481 114.079 114.554 0.010 0.000 3.057 62 T HA 0.511 4.861 4.350 0.000 0.000 0.254 62 T C 1.309 176.020 174.700 0.019 0.000 1.094 62 T CA 1.603 63.711 62.100 0.014 0.000 1.088 62 T CB 0.519 69.396 68.868 0.015 0.000 0.934 62 T HN 1.782 nan 8.240 nan 0.000 0.497 63 G N 0.686 109.498 108.800 0.021 0.000 2.321 63 G HA2 0.463 4.423 3.960 0.000 0.000 0.296 63 G HA3 0.463 4.423 3.960 0.000 0.000 0.296 63 G C -1.267 173.649 174.900 0.027 0.000 1.287 63 G CA -0.228 44.890 45.100 0.031 0.000 0.846 63 G HN 0.248 nan 8.290 nan 0.000 0.508 64 T N -1.824 112.755 114.554 0.041 0.000 2.906 64 T HA 0.752 5.102 4.350 0.000 0.000 0.295 64 T C -0.765 173.955 174.700 0.034 0.000 1.061 64 T CA -0.792 61.307 62.100 -0.001 0.000 1.000 64 T CB 1.865 70.696 68.868 -0.062 0.000 1.103 64 T HN 0.645 nan 8.240 nan 0.000 0.486 65 I N 2.184 122.749 120.570 -0.010 0.000 2.474 65 I HA 0.405 4.575 4.170 0.000 0.000 0.294 65 I C -1.148 174.974 176.117 0.008 0.000 1.005 65 I CA -0.988 60.369 61.300 0.094 0.000 1.113 65 I CB 1.624 39.711 38.000 0.145 0.000 1.289 65 I HN 0.772 nan 8.210 nan 0.000 0.436 66 Y N 3.078 123.514 120.300 0.227 0.000 2.341 66 Y HA 0.441 4.991 4.550 0.000 0.000 0.338 66 Y C 0.602 176.755 175.900 0.421 0.000 0.965 66 Y CA -0.678 57.613 58.100 0.318 0.000 1.108 66 Y CB 2.109 40.710 38.460 0.234 0.000 1.180 66 Y HN 0.530 nan 8.280 nan 0.000 0.458 67 T N 0.105 114.968 114.554 0.516 0.000 2.841 67 T HA 0.534 4.884 4.350 0.000 0.000 0.283 67 T C -0.515 174.218 174.700 0.054 0.000 1.000 67 T CA -1.145 61.130 62.100 0.291 0.000 0.977 67 T CB 1.334 70.329 68.868 0.212 0.000 0.979 67 T HN 0.563 nan 8.240 nan 0.000 0.446 68 E N 1.836 121.883 120.200 -0.255 0.000 2.392 68 E HA 0.489 4.839 4.350 0.000 0.000 0.256 68 E C -0.401 176.027 176.600 -0.287 0.000 1.145 68 E CA -0.595 55.418 56.400 -0.645 0.000 0.929 68 E CB 0.691 30.019 29.700 -0.621 0.000 0.998 68 E HN 0.517 nan 8.360 nan 0.000 0.442 69 L N 0.888 121.933 121.223 -0.297 0.000 2.354 69 L HA 0.402 4.742 4.340 0.000 0.000 0.264 69 L C 0.052 176.923 176.870 0.001 0.000 1.008 69 L CA -0.860 53.937 54.840 -0.070 0.000 0.819 69 L CB 1.763 43.787 42.059 -0.059 0.000 1.339 69 L HN 0.458 nan 8.230 nan 0.000 0.420 70 E N 1.163 121.434 120.200 0.117 0.000 2.280 70 E HA 0.334 4.684 4.350 0.000 0.000 0.264 70 E C -2.366 174.334 176.600 0.167 0.000 1.064 70 E CA -1.831 54.641 56.400 0.119 0.000 0.900 70 E CB 0.701 30.488 29.700 0.146 0.000 1.123 70 E HN 0.312 nan 8.360 nan 0.000 0.418 71 P HA -0.026 nan 4.420 nan 0.000 0.264 71 P C -2.327 174.971 177.300 -0.004 0.000 1.183 71 P CA -0.500 62.645 63.100 0.075 0.000 0.763 71 P CB -0.148 31.581 31.700 0.049 0.000 0.807 72 P HA 0.077 nan 4.420 nan 0.000 0.272 72 P C -0.961 176.251 177.300 -0.148 0.000 1.240 72 P CA -0.031 62.780 63.100 -0.482 0.000 0.791 72 P CB 0.691 31.856 31.700 -0.892 0.000 0.978 73 C N 1.167 120.401 119.300 -0.109 0.000 2.340 73 C HA 0.467 4.927 4.460 0.000 0.000 0.323 73 C C 0.679 175.712 174.990 0.071 0.000 1.260 73 C CA -0.610 58.413 59.018 0.009 0.000 1.464 73 C CB 0.445 28.180 27.740 -0.009 0.000 2.156 73 C HN 0.631 nan 8.230 nan 0.000 0.476 74 R N 2.255 122.796 120.500 0.067 0.000 2.539 74 R HA 0.660 5.000 4.340 0.000 0.000 0.275 74 R C -0.878 175.417 176.300 -0.009 0.000 1.077 74 R CA 0.069 56.093 56.100 -0.126 0.000 1.097 74 R CB 0.599 30.860 30.300 -0.065 0.000 1.018 74 R HN 0.785 nan 8.270 nan 0.000 0.483 75 F N 0.727 120.495 119.950 -0.304 0.000 2.708 75 F HA 0.426 4.953 4.527 -0.000 0.000 0.309 75 F C -2.068 173.617 175.800 -0.191 0.000 1.120 75 F CA -1.135 56.752 58.000 -0.189 0.000 0.978 75 F CB 0.821 39.737 39.000 -0.140 0.000 1.283 75 F HN 0.147 nan 8.300 nan 0.000 0.439 76 V N 1.857 121.632 119.914 -0.232 0.000 2.713 76 V HA 0.838 4.958 4.120 0.000 0.000 0.307 76 V C -0.363 175.665 176.094 -0.111 0.000 1.052 76 V CA -0.199 61.926 62.300 -0.292 0.000 0.967 76 V CB 1.784 33.529 31.823 -0.131 0.000 1.019 76 V HN 1.038 nan 8.190 nan 0.000 0.459 77 T N 1.384 115.850 114.554 -0.146 0.000 2.982 77 T HA 0.328 4.678 4.350 0.000 0.000 0.321 77 T C -1.244 173.448 174.700 -0.013 0.000 1.229 77 T CA -0.688 61.422 62.100 0.017 0.000 1.044 77 T CB 1.471 70.419 68.868 0.133 0.000 1.184 77 T HN 0.670 nan 8.240 nan 0.000 0.477 78 D N 2.569 122.979 120.400 0.017 0.000 2.362 78 D HA 0.496 5.136 4.640 0.000 0.000 0.242 78 D C 0.695 176.999 176.300 0.007 0.000 1.132 78 D CA 0.433 54.435 54.000 0.005 0.000 0.907 78 D CB 1.456 42.264 40.800 0.013 0.000 1.195 78 D HN 0.778 nan 8.370 nan 0.000 0.429 79 T N -2.610 111.943 114.554 -0.002 0.000 2.812 79 T HA 0.485 4.835 4.350 0.000 0.000 0.294 79 T C -2.227 172.473 174.700 0.000 0.000 1.159 79 T CA -1.321 60.779 62.100 -0.000 0.000 1.008 79 T CB 1.291 70.152 68.868 -0.012 0.000 1.289 79 T HN -0.082 nan 8.240 nan 0.000 0.514 80 P HA 0.159 nan 4.420 nan 0.000 0.225 80 P C 0.117 177.417 177.300 -0.001 0.000 1.148 80 P CA 0.846 63.947 63.100 0.002 0.000 0.779 80 P CB 0.182 31.883 31.700 0.002 0.000 0.780 81 K N 0.076 120.473 120.400 -0.005 0.000 3.029 81 K HA 0.459 4.779 4.320 0.000 0.000 0.169 81 K C -0.588 176.005 176.600 -0.012 0.000 1.090 81 K CA -0.227 56.056 56.287 -0.007 0.000 0.883 81 K CB 0.022 32.518 32.500 -0.007 0.000 1.080 81 K HN 0.127 nan 8.250 nan 0.000 0.613 82 G N 2.660 111.452 108.800 -0.012 0.000 2.722 82 G HA2 -0.182 3.778 3.960 0.000 0.000 0.686 82 G HA3 -0.182 3.778 3.960 0.000 0.000 0.686 82 G C -2.905 171.979 174.900 -0.026 0.000 1.282 82 G CA -1.192 43.897 45.100 -0.017 0.000 0.817 82 G HN 0.259 nan 8.290 nan 0.000 0.605 83 P HA 0.335 nan 4.420 nan 0.000 0.270 83 P C -0.204 177.054 177.300 -0.071 0.000 1.227 83 P CA 0.132 63.203 63.100 -0.048 0.000 0.788 83 P CB 0.510 32.183 31.700 -0.045 0.000 0.926 84 K N -0.075 120.259 120.400 -0.111 0.000 2.556 84 K HA 0.498 4.818 4.320 0.000 0.000 0.274 84 K C -1.564 174.882 176.600 -0.256 0.000 0.966 84 K CA -0.833 55.366 56.287 -0.148 0.000 0.865 84 K CB 2.033 34.455 32.500 -0.129 0.000 1.444 84 K HN 0.207 nan 8.250 nan 0.000 0.433 85 V N 1.498 121.245 119.914 -0.278 0.000 2.483 85 V HA 0.618 4.738 4.120 0.000 0.000 0.295 85 V C -0.899 174.863 176.094 -0.552 0.000 1.035 85 V CA -0.104 61.933 62.300 -0.439 0.000 0.896 85 V CB 1.062 32.694 31.823 -0.317 0.000 0.986 85 V HN 0.695 nan 8.190 nan 0.000 0.447 86 K N 4.691 124.538 120.400 -0.921 0.000 2.430 86 K HA 0.608 4.928 4.320 0.000 0.000 0.268 86 K C -2.069 173.952 176.600 -0.964 0.000 1.043 86 K CA -0.735 55.096 56.287 -0.760 0.000 0.899 86 K CB 2.336 34.536 32.500 -0.500 0.000 1.472 86 K HN 0.598 nan 8.250 nan 0.000 0.451 87 Y N 0.566 120.866 120.300 0.000 0.000 2.425 87 Y HA 0.452 5.002 4.550 0.000 0.000 0.344 87 Y C -0.895 175.045 175.900 0.065 0.000 0.969 87 Y CA -1.076 57.031 58.100 0.011 0.000 1.052 87 Y CB 1.511 39.877 38.460 -0.156 0.000 1.215 87 Y HN 0.284 nan 8.280 nan 0.000 0.451 88 L N 4.225 125.484 121.223 0.061 0.000 2.287 88 L HA 0.566 4.906 4.340 0.000 0.000 0.287 88 L C -1.904 174.807 176.870 -0.265 0.000 1.022 88 L CA -0.914 53.878 54.840 -0.079 0.000 0.814 88 L CB 0.055 41.955 42.059 -0.265 0.000 1.217 88 L HN 0.468 nan 8.230 nan 0.000 0.420 89 Y N 5.118 125.350 120.300 -0.113 0.000 2.328 89 Y HA 0.477 5.027 4.550 0.000 0.000 0.337 89 Y C -0.363 175.432 175.900 -0.174 0.000 0.966 89 Y CA -0.469 57.579 58.100 -0.088 0.000 1.136 89 Y CB 1.068 39.537 38.460 0.015 0.000 1.170 89 Y HN 0.442 nan 8.280 nan 0.000 0.470 90 F N 3.157 123.200 119.950 0.155 0.000 2.379 90 F HA 0.432 4.959 4.527 -0.000 0.000 0.332 90 F C 0.464 176.305 175.800 0.068 0.000 1.096 90 F CA -0.744 57.302 58.000 0.077 0.000 1.105 90 F CB 0.776 39.793 39.000 0.028 0.000 1.189 90 F HN 0.277 nan 8.300 nan 0.000 0.515 91 I N 2.733 123.461 120.570 0.263 0.000 2.634 91 I HA 0.005 4.175 4.170 0.000 0.000 0.284 91 I C 0.468 176.648 176.117 0.104 0.000 1.124 91 I CA -0.327 61.046 61.300 0.121 0.000 1.417 91 I CB 0.626 38.644 38.000 0.029 0.000 1.396 91 I HN 0.499 nan 8.210 nan 0.000 0.571 92 K N 5.152 125.582 120.400 0.049 0.000 2.440 92 K HA -0.050 4.270 4.320 0.000 0.000 0.275 92 K C 0.950 177.577 176.600 0.044 0.000 1.082 92 K CA 1.047 57.352 56.287 0.030 0.000 1.135 92 K CB -0.157 32.332 32.500 -0.018 0.000 0.864 92 K HN 0.969 nan 8.250 nan 0.000 0.479 93 G N 3.256 112.077 108.800 0.036 0.000 2.148 93 G HA2 -0.281 3.679 3.960 0.000 0.000 0.254 93 G HA3 -0.281 3.679 3.960 0.000 0.000 0.254 93 G C -0.072 174.848 174.900 0.034 0.000 0.981 93 G CA 0.156 45.274 45.100 0.030 0.000 0.670 93 G HN 0.613 nan 8.290 nan 0.000 0.528 94 L N 1.673 122.917 121.223 0.036 0.000 2.490 94 L HA 0.472 4.812 4.340 0.000 0.000 0.274 94 L C 0.829 177.671 176.870 -0.047 0.000 1.201 94 L CA -0.120 54.741 54.840 0.036 0.000 0.869 94 L CB 0.292 42.365 42.059 0.024 0.000 1.123 94 L HN 0.548 nan 8.230 nan 0.000 0.484 95 N N 2.583 121.269 118.700 -0.023 0.000 2.381 95 N HA 0.071 4.811 4.740 0.000 0.000 0.254 95 N C 0.329 175.767 175.510 -0.120 0.000 1.264 95 N CA -0.182 52.831 53.050 -0.062 0.000 0.942 95 N CB 0.119 38.584 38.487 -0.036 0.000 1.190 95 N HN 0.555 nan 8.380 nan 0.000 0.495 96 N N -0.352 118.276 118.700 -0.120 0.000 2.396 96 N HA -0.083 4.657 4.740 0.000 0.000 0.180 96 N C 1.192 176.633 175.510 -0.115 0.000 1.028 96 N CA 0.319 53.281 53.050 -0.148 0.000 0.893 96 N CB -0.341 38.078 38.487 -0.115 0.000 0.967 96 N HN 0.477 nan 8.380 nan 0.000 0.440 97 L N 1.750 122.928 121.223 -0.075 0.000 2.027 97 L HA -0.023 4.317 4.340 0.000 0.000 0.206 97 L C 1.711 178.555 176.870 -0.043 0.000 1.074 97 L CA 1.529 56.339 54.840 -0.051 0.000 0.745 97 L CB -0.660 41.378 42.059 -0.035 0.000 0.898 97 L HN 0.066 nan 8.230 nan 0.000 0.433 98 N N -0.288 118.394 118.700 -0.030 0.000 2.142 98 N HA -0.158 4.582 4.740 0.000 0.000 0.186 98 N C 1.949 177.441 175.510 -0.031 0.000 1.023 98 N CA 1.223 54.281 53.050 0.013 0.000 0.852 98 N CB -0.195 38.349 38.487 0.096 0.000 0.998 98 N HN 0.336 nan 8.380 nan 0.000 0.424 99 R N 0.260 120.658 120.500 -0.170 0.000 2.083 99 R HA -0.074 4.266 4.340 0.000 0.000 0.237 99 R C 2.356 178.605 176.300 -0.084 0.000 1.137 99 R CA 1.480 57.387 56.100 -0.323 0.000 0.951 99 R CB -0.698 29.159 30.300 -0.738 0.000 0.851 99 R HN 0.240 nan 8.270 nan 0.000 0.434 100 G N 0.404 109.148 108.800 -0.093 0.000 2.450 100 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 100 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 100 G C 1.397 176.273 174.900 -0.040 0.000 1.130 100 G CA 0.648 45.715 45.100 -0.055 0.000 0.760 100 G HN 0.179 nan 8.290 nan 0.000 0.557 101 M N -0.040 119.540 119.600 -0.034 0.000 2.229 101 M HA -0.009 4.472 4.480 0.000 0.000 0.264 101 M C 2.584 178.838 176.300 -0.076 0.000 1.063 101 M CA 0.744 56.023 55.300 -0.035 0.000 1.114 101 M CB -0.115 32.478 32.600 -0.011 0.000 1.387 101 M HN 0.130 nan 8.290 nan 0.000 0.420 102 V N 0.650 120.513 119.914 -0.086 0.000 2.346 102 V HA -0.205 3.915 4.120 0.000 0.000 0.244 102 V C 2.285 178.234 176.094 -0.243 0.000 1.037 102 V CA 1.322 63.466 62.300 -0.260 0.000 1.029 102 V CB -0.516 31.198 31.823 -0.182 0.000 0.663 102 V HN 0.424 nan 8.190 nan 0.000 0.454 103 L N 0.188 121.357 121.223 -0.089 0.000 2.042 103 L HA -0.223 4.117 4.340 0.000 0.000 0.210 103 L C 2.682 179.486 176.870 -0.109 0.000 1.076 103 L CA 2.044 56.824 54.840 -0.100 0.000 0.749 103 L CB -0.633 41.409 42.059 -0.028 0.000 0.893 103 L HN 0.420 nan 8.230 nan 0.000 0.432 104 E N -0.012 120.140 120.200 -0.079 0.000 2.118 104 E HA -0.237 4.113 4.350 0.000 0.000 0.195 104 E C 2.242 178.805 176.600 -0.061 0.000 0.992 104 E CA 1.810 58.175 56.400 -0.059 0.000 0.804 104 E CB -0.236 29.439 29.700 -0.042 0.000 0.741 104 E HN 0.269 nan 8.360 nan 0.000 0.458 105 S N -0.790 114.861 115.700 -0.082 0.000 2.356 105 S HA -0.085 4.385 4.470 0.000 0.000 0.223 105 S C 1.966 176.545 174.600 -0.036 0.000 1.032 105 S CA 1.232 59.405 58.200 -0.045 0.000 1.005 105 S CB -0.413 62.759 63.200 -0.046 0.000 0.867 105 S HN 0.405 nan 8.310 nan 0.000 0.449 106 L N 0.978 122.131 121.223 -0.117 0.000 2.017 106 L HA -0.086 4.254 4.340 0.000 0.000 0.208 106 L C 2.950 179.765 176.870 -0.092 0.000 1.073 106 L CA 1.332 56.093 54.840 -0.132 0.000 0.745 106 L CB -0.742 41.116 42.059 -0.336 0.000 0.894 106 L HN 0.465 nan 8.230 nan 0.000 0.432 107 A N -0.250 122.514 122.820 -0.094 0.000 1.940 107 A HA -0.186 4.134 4.320 0.000 0.000 0.219 107 A C 2.219 179.790 177.584 -0.020 0.000 1.176 107 A CA 1.787 53.792 52.037 -0.054 0.000 0.631 107 A CB -0.599 18.371 19.000 -0.050 0.000 0.814 107 A HN 0.449 nan 8.150 nan 0.000 0.446 108 A N -2.016 120.795 122.820 -0.015 0.000 2.251 108 A HA 0.265 4.585 4.320 0.000 0.000 0.209 108 A C 1.856 179.449 177.584 0.016 0.000 1.187 108 A CA 1.628 53.666 52.037 0.001 0.000 0.823 108 A CB -0.506 18.494 19.000 -0.000 0.000 0.846 108 A HN 0.478 nan 8.150 nan 0.000 0.486 109 T N -1.584 112.985 114.554 0.024 0.000 3.085 109 T HA -0.026 4.324 4.350 0.000 0.000 0.241 109 T C 1.757 176.493 174.700 0.060 0.000 0.988 109 T CA 1.335 63.462 62.100 0.045 0.000 1.117 109 T CB -0.653 68.255 68.868 0.067 0.000 0.978 109 T HN 0.578 nan 8.240 nan 0.000 0.454 110 V N 0.641 120.601 119.914 0.078 0.000 3.099 110 V HA 0.159 4.279 4.120 0.000 0.000 0.269 110 V C 1.031 177.167 176.094 0.070 0.000 1.150 110 V CA 1.082 63.451 62.300 0.115 0.000 1.165 110 V CB -1.262 30.664 31.823 0.171 0.000 0.756 110 V HN 0.374 nan 8.190 nan 0.000 0.527 111 R N 0.409 120.936 120.500 0.044 0.000 2.562 111 R HA 0.604 4.944 4.340 0.000 0.000 0.298 111 R C -1.270 175.043 176.300 0.022 0.000 0.961 111 R CA -0.921 55.196 56.100 0.029 0.000 0.881 111 R CB 1.484 31.796 30.300 0.020 0.000 1.159 111 R HN 0.287 nan 8.270 nan 0.000 0.450 112 L N 6.429 127.663 121.223 0.018 0.000 2.475 112 L HA 0.147 4.487 4.340 0.000 0.000 0.253 112 L C -0.405 176.472 176.870 0.012 0.000 1.483 112 L CA -0.494 54.355 54.840 0.015 0.000 0.869 112 L CB 0.908 42.976 42.059 0.015 0.000 1.086 112 L HN 0.724 nan 8.230 nan 0.000 0.514 113 Q N 1.351 121.157 119.800 0.010 0.000 2.314 113 Q HA 0.287 4.627 4.340 0.000 0.000 0.258 113 Q C 0.008 176.017 176.000 0.015 0.000 0.954 113 Q CA 0.016 55.824 55.803 0.008 0.000 0.890 113 Q CB 2.250 30.989 28.738 0.002 0.000 1.210 113 Q HN 0.572 nan 8.270 nan 0.000 0.410 114 L N 0.365 121.599 121.223 0.018 0.000 2.537 114 L HA 0.188 4.528 4.340 0.000 0.000 0.224 114 L C 0.548 177.453 176.870 0.058 0.000 1.065 114 L CA -0.033 54.827 54.840 0.034 0.000 0.860 114 L CB 0.171 42.249 42.059 0.031 0.000 1.086 114 L HN 0.531 nan 8.230 nan 0.000 0.482 115 E N 1.879 122.100 120.200 0.035 0.000 2.344 115 E HA 0.037 4.387 4.350 0.000 0.000 0.270 115 E C -0.106 176.495 176.600 0.000 0.000 1.021 115 E CA -0.020 56.393 56.400 0.023 0.000 0.887 115 E CB 0.426 30.074 29.700 -0.086 0.000 0.997 115 E HN 0.182 nan 8.360 nan 0.000 0.429 116 H N 0.000 119.070 119.070 0.001 0.000 2.539 116 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 116 H CA 0.000 56.048 56.048 0.001 0.000 1.023 116 H CB 0.000 29.762 29.762 0.000 0.000 1.292 116 H HN 0.000 nan 8.280 nan 0.000 0.496