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 2fa8_1_C DATA FIRST_RESID 3 DATA SEQUENCE ETKPRIAIRY CTQCNWLLRA GWXAQEILQT FASDIGEVSL IPSTGGLFEI DATA SEQUENCE TVDGTIIWER KRDGGFPGPK ELKQRIRDLI D 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.599 176.600 -0.001 0.000 1.382 3 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 3 E CB 0.000 29.701 29.700 0.001 0.000 0.812 4 T N 3.425 117.977 114.554 -0.003 0.000 2.902 4 T HA 0.130 4.480 4.350 -0.000 0.000 0.301 4 T C -0.244 174.451 174.700 -0.008 0.000 1.012 4 T CA 0.092 62.189 62.100 -0.005 0.000 1.151 4 T CB 0.763 69.627 68.868 -0.006 0.000 0.946 4 T HN -0.016 nan 8.240 nan 0.000 0.542 5 K N 3.837 124.232 120.400 -0.007 0.000 2.174 5 K HA 0.310 4.630 4.320 -0.000 0.000 0.275 5 K C -2.579 174.009 176.600 -0.019 0.000 1.015 5 K CA -2.386 53.895 56.287 -0.011 0.000 0.933 5 K CB 0.403 32.900 32.500 -0.004 0.000 1.025 5 K HN 0.305 nan 8.250 nan 0.000 0.463 6 P HA 0.038 nan 4.420 nan 0.000 0.265 6 P C -0.618 176.658 177.300 -0.039 0.000 1.187 6 P CA 0.199 63.272 63.100 -0.044 0.000 0.766 6 P CB 0.395 32.052 31.700 -0.073 0.000 0.820 7 R N 2.793 123.272 120.500 -0.035 0.000 2.294 7 R HA 0.555 4.895 4.340 -0.000 0.000 0.319 7 R C -0.135 176.142 176.300 -0.038 0.000 0.984 7 R CA -0.550 55.533 56.100 -0.029 0.000 0.861 7 R CB 0.968 31.256 30.300 -0.020 0.000 1.104 7 R HN 0.461 nan 8.270 nan 0.000 0.451 8 I N 1.908 122.454 120.570 -0.039 0.000 2.412 8 I HA 0.508 4.678 4.170 -0.000 0.000 0.296 8 I C -0.161 175.938 176.117 -0.030 0.000 0.987 8 I CA -0.796 60.477 61.300 -0.045 0.000 1.180 8 I CB 2.004 39.966 38.000 -0.064 0.000 1.340 8 I HN 0.627 nan 8.210 nan 0.000 0.455 9 A N 7.470 130.272 122.820 -0.029 0.000 2.356 9 A HA 0.808 5.127 4.320 -0.000 0.000 0.310 9 A C -0.788 176.772 177.584 -0.039 0.000 1.075 9 A CA -0.468 51.556 52.037 -0.021 0.000 0.746 9 A CB 0.956 19.947 19.000 -0.016 0.000 1.221 9 A HN 0.665 nan 8.150 nan 0.000 0.443 10 I N 2.740 123.290 120.570 -0.032 0.000 2.390 10 I HA 0.332 4.502 4.170 -0.000 0.000 0.283 10 I C 0.108 176.222 176.117 -0.005 0.000 1.016 10 I CA -0.281 60.966 61.300 -0.089 0.000 1.151 10 I CB 1.300 39.235 38.000 -0.108 0.000 1.293 10 I HN 0.617 nan 8.210 nan 0.000 0.458 11 R N 6.227 126.683 120.500 -0.074 0.000 2.254 11 R HA 0.520 4.860 4.340 -0.000 0.000 0.318 11 R C -1.302 175.014 176.300 0.028 0.000 1.031 11 R CA -0.601 55.488 56.100 -0.018 0.000 0.905 11 R CB 1.289 31.571 30.300 -0.030 0.000 1.050 11 R HN 0.562 nan 8.270 nan 0.000 0.456 12 Y N -1.152 119.191 120.300 0.071 0.000 2.504 12 Y HA 0.356 4.906 4.550 -0.000 0.000 0.344 12 Y C -0.512 175.568 175.900 0.300 0.000 1.023 12 Y CA -1.663 56.630 58.100 0.321 0.000 1.020 12 Y CB 0.633 39.339 38.460 0.410 0.000 1.282 12 Y HN 0.578 nan 8.280 nan 0.000 0.454 13 C N 4.344 123.897 119.300 0.421 0.000 2.657 13 C HA 0.188 4.647 4.460 -0.000 0.000 0.404 13 C C 1.516 176.512 174.990 0.009 0.000 1.369 13 C CA 0.858 59.883 59.018 0.012 0.000 1.665 13 C CB -0.900 26.667 27.740 -0.287 0.000 2.453 13 C HN 1.094 nan 8.230 nan 0.000 0.599 14 T N 3.685 118.180 114.554 -0.099 0.000 2.708 14 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 14 T C 1.883 176.574 174.700 -0.016 0.000 1.037 14 T CA 1.632 63.742 62.100 0.016 0.000 1.146 14 T CB -0.119 68.720 68.868 -0.049 0.000 0.865 14 T HN 0.795 nan 8.240 nan 0.000 0.435 15 Q N 0.454 120.189 119.800 -0.107 0.000 2.170 15 Q HA 0.001 4.341 4.340 -0.000 0.000 0.203 15 Q C 2.447 178.328 176.000 -0.200 0.000 0.976 15 Q CA 0.783 56.512 55.803 -0.125 0.000 0.858 15 Q CB -1.036 27.631 28.738 -0.120 0.000 0.907 15 Q HN 0.549 nan 8.270 nan 0.000 0.433 16 C N 1.317 120.370 119.300 -0.413 0.000 2.539 16 C HA 0.086 4.546 4.460 -0.000 0.000 0.271 16 C C 0.537 175.278 174.990 -0.415 0.000 1.412 16 C CA -0.501 58.109 59.018 -0.679 0.000 1.729 16 C CB -1.481 25.128 27.740 -1.886 0.000 1.739 16 C HN 0.517 nan 8.230 nan 0.000 0.570 17 N N -0.013 118.605 118.700 -0.137 0.000 2.727 17 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 17 N C -0.246 175.417 175.510 0.254 0.000 1.048 17 N CA 0.779 53.866 53.050 0.062 0.000 0.714 17 N CB -0.986 37.533 38.487 0.055 0.000 0.959 17 N HN 0.699 nan 8.380 nan 0.000 0.544 18 W N 0.012 121.411 121.300 0.165 0.000 3.353 18 W HA 0.249 4.909 4.660 -0.000 0.000 0.304 18 W C 1.832 178.358 176.519 0.011 0.000 1.273 18 W CA -0.504 56.926 57.345 0.140 0.000 1.773 18 W CB -0.727 28.934 29.460 0.334 0.000 1.095 18 W HN 0.244 nan 8.180 nan 0.000 0.676 19 L N 0.711 121.987 121.223 0.089 0.000 2.017 19 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 19 L C 2.023 178.812 176.870 -0.136 0.000 1.073 19 L CA 1.871 56.520 54.840 -0.319 0.000 0.745 19 L CB -1.014 40.990 42.059 -0.092 0.000 0.894 19 L HN -0.134 nan 8.230 nan 0.000 0.432 20 L N 0.304 121.522 121.223 -0.007 0.000 1.989 20 L HA -0.222 4.117 4.340 -0.000 0.000 0.211 20 L C 2.950 179.858 176.870 0.064 0.000 1.071 20 L CA 2.490 57.339 54.840 0.014 0.000 0.749 20 L CB -1.067 40.993 42.059 0.000 0.000 0.890 20 L HN 0.499 nan 8.230 nan 0.000 0.431 21 R N -0.694 119.842 120.500 0.060 0.000 2.115 21 R HA -0.065 4.274 4.340 -0.000 0.000 0.230 21 R C 2.082 178.543 176.300 0.268 0.000 1.111 21 R CA 1.309 57.500 56.100 0.151 0.000 0.976 21 R CB -0.830 29.410 30.300 -0.101 0.000 0.870 21 R HN 0.248 nan 8.270 nan 0.000 0.445 22 A N 1.633 124.573 122.820 0.200 0.000 1.877 22 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 22 A C 2.583 180.187 177.584 0.033 0.000 1.186 22 A CA 1.526 53.653 52.037 0.150 0.000 0.620 22 A CB -1.331 17.616 19.000 -0.089 0.000 0.822 22 A HN 0.550 nan 8.150 nan 0.000 0.443 23 G N -0.914 107.881 108.800 -0.007 0.000 2.440 23 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 23 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 23 G C 0.749 175.701 174.900 0.086 0.000 1.154 23 G CA 0.916 46.028 45.100 0.020 0.000 0.767 23 G HN 0.646 nan 8.290 nan 0.000 0.552 27 Q N 0.682 120.426 119.800 -0.094 0.000 2.050 27 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 27 Q C 1.792 177.728 176.000 -0.107 0.000 0.980 27 Q CA 2.173 57.939 55.803 -0.062 0.000 0.840 27 Q CB -0.090 28.649 28.738 0.001 0.000 0.898 27 Q HN 0.645 nan 8.270 nan 0.000 0.424 28 E N -0.016 120.034 120.200 -0.250 0.000 2.085 28 E HA -0.197 4.152 4.350 -0.000 0.000 0.194 28 E C 2.070 178.594 176.600 -0.127 0.000 0.994 28 E CA 1.181 57.431 56.400 -0.249 0.000 0.801 28 E CB -0.239 29.158 29.700 -0.505 0.000 0.743 28 E HN 0.468 nan 8.360 nan 0.000 0.453 29 I N 0.743 121.259 120.570 -0.089 0.000 2.179 29 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 29 I C 2.449 178.651 176.117 0.141 0.000 1.088 29 I CA 0.969 62.324 61.300 0.091 0.000 1.357 29 I CB -0.217 37.803 38.000 0.033 0.000 1.051 29 I HN 0.034 nan 8.210 nan 0.000 0.409 30 L N -0.233 121.017 121.223 0.045 0.000 2.217 30 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 30 L C 2.519 179.398 176.870 0.014 0.000 1.107 30 L CA 0.834 55.701 54.840 0.045 0.000 0.783 30 L CB -0.418 41.653 42.059 0.019 0.000 0.919 30 L HN 0.244 nan 8.230 nan 0.000 0.442 31 Q N -0.394 119.393 119.800 -0.021 0.000 2.123 31 Q HA -0.134 4.205 4.340 -0.000 0.000 0.199 31 Q C 2.064 178.004 176.000 -0.099 0.000 0.966 31 Q CA 1.915 57.691 55.803 -0.046 0.000 0.845 31 Q CB 0.022 28.733 28.738 -0.044 0.000 0.907 31 Q HN 0.337 nan 8.270 nan 0.000 0.439 32 T N -0.909 113.545 114.554 -0.167 0.000 2.894 32 T HA 0.055 4.405 4.350 -0.000 0.000 0.258 32 T C 0.107 174.499 174.700 -0.514 0.000 1.043 32 T CA 0.770 62.622 62.100 -0.412 0.000 1.141 32 T CB 0.002 68.486 68.868 -0.639 0.000 0.873 32 T HN 0.170 nan 8.240 nan 0.000 0.449 33 F N 0.744 120.674 119.950 -0.033 0.000 2.791 33 F HA 0.601 5.128 4.527 -0.000 0.000 0.308 33 F C 1.734 177.520 175.800 -0.022 0.000 1.138 33 F CA -0.950 57.034 58.000 -0.026 0.000 1.294 33 F CB -0.488 38.495 39.000 -0.029 0.000 0.975 33 F HN 0.054 nan 8.300 nan 0.000 0.512 34 A N 0.062 122.934 122.820 0.087 0.000 1.896 34 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 34 A C 2.426 180.048 177.584 0.064 0.000 1.206 34 A CA 2.761 54.833 52.037 0.058 0.000 0.647 34 A CB -1.008 18.003 19.000 0.019 0.000 0.828 34 A HN 0.362 nan 8.150 nan 0.000 0.455 35 S N -0.095 115.641 115.700 0.060 0.000 2.368 35 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 35 S C 1.365 176.001 174.600 0.059 0.000 1.030 35 S CA 1.363 59.593 58.200 0.049 0.000 0.999 35 S CB -0.360 62.864 63.200 0.040 0.000 0.844 35 S HN 0.681 nan 8.310 nan 0.000 0.459 36 D N 0.929 121.386 120.400 0.095 0.000 2.349 36 D HA 0.127 4.767 4.640 -0.000 0.000 0.215 36 D C 0.188 176.512 176.300 0.039 0.000 1.016 36 D CA 0.252 54.299 54.000 0.079 0.000 0.870 36 D CB -0.032 40.846 40.800 0.130 0.000 0.917 36 D HN 0.427 nan 8.370 nan 0.000 0.524 37 I N -2.540 118.057 120.570 0.044 0.000 2.562 37 I HA 0.515 4.685 4.170 -0.000 0.000 0.301 37 I C 1.478 177.599 176.117 0.007 0.000 1.003 37 I CA -1.385 59.916 61.300 0.002 0.000 1.127 37 I CB 1.294 39.282 38.000 -0.018 0.000 1.304 37 I HN -0.205 nan 8.210 nan 0.000 0.446 38 G N 2.762 111.558 108.800 -0.006 0.000 2.411 38 G HA2 0.193 4.153 3.960 -0.000 0.000 0.213 38 G HA3 0.193 4.153 3.960 -0.000 0.000 0.213 38 G C 0.207 175.108 174.900 0.000 0.000 1.166 38 G CA 0.746 45.845 45.100 -0.002 0.000 0.802 38 G HN 0.898 nan 8.290 nan 0.000 0.533 39 E N -1.766 118.432 120.200 -0.005 0.000 2.396 39 E HA 0.474 4.824 4.350 -0.000 0.000 0.280 39 E C -2.147 174.448 176.600 -0.008 0.000 1.065 39 E CA -0.895 55.504 56.400 -0.002 0.000 0.831 39 E CB 1.551 31.251 29.700 0.000 0.000 1.272 39 E HN -0.094 nan 8.360 nan 0.000 0.443 40 V N 1.436 121.349 119.914 -0.003 0.000 2.444 40 V HA 0.435 4.555 4.120 -0.000 0.000 0.294 40 V C -0.587 175.509 176.094 0.004 0.000 1.022 40 V CA -0.656 61.640 62.300 -0.007 0.000 0.850 40 V CB 1.621 33.437 31.823 -0.012 0.000 0.992 40 V HN 0.689 nan 8.190 nan 0.000 0.426 41 S N 5.673 121.377 115.700 0.006 0.000 2.451 41 S HA 0.686 5.156 4.470 -0.000 0.000 0.301 41 S C -0.419 174.206 174.600 0.043 0.000 1.116 41 S CA -0.483 57.731 58.200 0.023 0.000 1.093 41 S CB 1.043 64.252 63.200 0.016 0.000 1.017 41 S HN 0.525 nan 8.310 nan 0.000 0.482 42 L N 4.276 125.546 121.223 0.077 0.000 2.272 42 L HA 0.555 4.895 4.340 -0.000 0.000 0.289 42 L C -0.752 176.243 176.870 0.208 0.000 1.032 42 L CA -0.286 54.651 54.840 0.162 0.000 0.810 42 L CB 0.689 42.840 42.059 0.153 0.000 1.205 42 L HN 0.531 nan 8.230 nan 0.000 0.422 43 I N 5.358 126.053 120.570 0.208 0.000 2.420 43 I HA 0.313 4.483 4.170 -0.000 0.000 0.282 43 I C -2.246 173.752 176.117 -0.197 0.000 1.019 43 I CA -2.080 59.246 61.300 0.044 0.000 1.130 43 I CB 1.719 39.719 38.000 0.001 0.000 1.262 43 I HN 0.311 nan 8.210 nan 0.000 0.454 44 P HA 0.177 nan 4.420 nan 0.000 0.267 44 P C -0.655 176.401 177.300 -0.406 0.000 1.205 44 P CA 0.144 62.850 63.100 -0.656 0.000 0.765 44 P CB 0.930 32.478 31.700 -0.253 0.000 0.828 45 S N 0.833 116.272 115.700 -0.435 0.000 2.697 45 S HA 0.655 5.125 4.470 -0.000 0.000 0.289 45 S C 0.069 174.587 174.600 -0.136 0.000 1.149 45 S CA -0.567 57.512 58.200 -0.202 0.000 0.850 45 S CB 1.264 64.388 63.200 -0.128 0.000 1.151 45 S HN 0.480 nan 8.310 nan 0.000 0.491 46 T N -0.255 114.257 114.554 -0.071 0.000 2.891 46 T HA 0.568 4.918 4.350 -0.000 0.000 0.294 46 T C 0.891 175.571 174.700 -0.035 0.000 1.065 46 T CA -0.421 61.646 62.100 -0.054 0.000 0.936 46 T CB -0.608 68.238 68.868 -0.037 0.000 1.415 46 T HN 0.876 nan 8.240 nan 0.000 0.572 47 G N -0.398 108.382 108.800 -0.033 0.000 2.164 47 G HA2 0.296 4.255 3.960 -0.000 0.000 0.259 47 G HA3 0.296 4.255 3.960 -0.000 0.000 0.259 47 G C 1.295 176.206 174.900 0.019 0.000 0.894 47 G CA -0.023 45.060 45.100 -0.028 0.000 0.961 47 G HN 1.824 nan 8.290 nan 0.000 0.369 48 G N 1.233 110.023 108.800 -0.016 0.000 2.186 48 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.266 48 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.266 48 G C 0.535 175.681 174.900 0.411 0.000 0.982 48 G CA 0.692 45.883 45.100 0.151 0.000 0.670 48 G HN 1.230 nan 8.290 nan 0.000 0.533 49 L N -0.155 121.257 121.223 0.316 0.000 2.367 49 L HA 0.752 5.092 4.340 -0.000 0.000 0.275 49 L C -0.312 176.954 176.870 0.659 0.000 1.129 49 L CA -0.441 54.616 54.840 0.362 0.000 0.839 49 L CB 0.655 42.820 42.059 0.177 0.000 1.133 49 L HN 0.153 nan 8.230 nan 0.000 0.453 50 F N 5.169 125.359 119.950 0.399 0.000 2.730 50 F HA 0.427 4.954 4.527 -0.000 0.000 0.335 50 F C -0.802 175.150 175.800 0.254 0.000 1.212 50 F CA -0.359 57.869 58.000 0.379 0.000 1.016 50 F CB 0.897 40.096 39.000 0.331 0.000 1.290 50 F HN 0.595 nan 8.300 nan 0.000 0.495 51 E N 7.344 127.507 120.200 -0.062 0.000 2.290 51 E HA 0.513 4.862 4.350 -0.000 0.000 0.274 51 E C -1.810 174.743 176.600 -0.080 0.000 0.889 51 E CA -0.632 55.784 56.400 0.027 0.000 0.760 51 E CB 1.905 31.633 29.700 0.047 0.000 1.206 51 E HN 0.655 nan 8.360 nan 0.000 0.419 52 I N 3.223 123.817 120.570 0.039 0.000 2.406 52 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 52 I C -0.279 175.858 176.117 0.034 0.000 0.999 52 I CA -0.610 60.694 61.300 0.007 0.000 1.124 52 I CB 2.043 40.072 38.000 0.048 0.000 1.289 52 I HN 0.518 nan 8.210 nan 0.000 0.441 53 T N 2.493 117.045 114.554 -0.003 0.000 2.893 53 T HA 0.710 5.060 4.350 -0.000 0.000 0.291 53 T C -0.630 174.055 174.700 -0.025 0.000 1.028 53 T CA -0.817 61.279 62.100 -0.007 0.000 0.995 53 T CB 2.032 70.893 68.868 -0.011 0.000 1.051 53 T HN 0.170 nan 8.240 nan 0.000 0.470 54 V N 2.554 122.450 119.914 -0.030 0.000 2.350 54 V HA 0.322 4.442 4.120 -0.000 0.000 0.285 54 V C -0.280 175.791 176.094 -0.038 0.000 1.014 54 V CA -0.764 61.507 62.300 -0.049 0.000 0.831 54 V CB 0.788 32.568 31.823 -0.071 0.000 1.000 54 V HN 1.109 nan 8.190 nan 0.000 0.433 55 D N 4.837 125.215 120.400 -0.036 0.000 2.755 55 D HA -0.217 4.423 4.640 -0.000 0.000 0.227 55 D C 1.416 177.703 176.300 -0.021 0.000 1.211 55 D CA 1.633 55.617 54.000 -0.027 0.000 0.663 55 D CB -0.773 40.011 40.800 -0.028 0.000 0.983 55 D HN 1.327 nan 8.370 nan 0.000 0.407 56 G N -0.487 108.302 108.800 -0.019 0.000 2.328 56 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.256 56 G HA3 -0.367 3.592 3.960 -0.000 0.000 0.256 56 G C 0.617 175.509 174.900 -0.014 0.000 1.014 56 G CA 0.722 45.813 45.100 -0.015 0.000 0.620 56 G HN 0.544 nan 8.290 nan 0.000 0.530 57 T N 2.219 116.763 114.554 -0.016 0.000 2.752 57 T HA 0.508 4.858 4.350 -0.000 0.000 0.295 57 T C 0.887 175.582 174.700 -0.007 0.000 0.923 57 T CA -0.085 62.007 62.100 -0.014 0.000 1.112 57 T CB 0.995 69.853 68.868 -0.017 0.000 0.884 57 T HN 0.362 nan 8.240 nan 0.000 0.525 58 I N 4.759 125.326 120.570 -0.004 0.000 2.517 58 I HA 0.101 4.271 4.170 -0.000 0.000 0.285 58 I C 1.519 177.649 176.117 0.021 0.000 1.106 58 I CA 0.192 61.496 61.300 0.008 0.000 1.402 58 I CB 0.484 38.482 38.000 -0.004 0.000 1.399 58 I HN 0.725 nan 8.210 nan 0.000 0.535 59 I N 3.925 124.533 120.570 0.064 0.000 4.181 59 I HA 0.305 4.475 4.170 -0.000 0.000 0.331 59 I C -0.004 176.255 176.117 0.237 0.000 1.312 59 I CA -0.043 61.322 61.300 0.107 0.000 1.146 59 I CB 0.761 38.817 38.000 0.092 0.000 1.074 59 I HN 0.511 nan 8.210 nan 0.000 0.402 60 W N 2.579 123.881 121.300 0.003 0.000 3.439 60 W HA 0.488 5.148 4.660 -0.000 0.000 0.323 60 W C -1.935 174.603 176.519 0.033 0.000 1.174 60 W CA -0.375 56.987 57.345 0.029 0.000 1.224 60 W CB 2.037 31.544 29.460 0.078 0.000 1.348 60 W HN -0.049 nan 8.180 nan 0.000 0.498 61 E N 4.902 124.926 120.200 -0.293 0.000 2.292 61 E HA 0.227 4.577 4.350 -0.000 0.000 0.272 61 E C 0.543 176.996 176.600 -0.244 0.000 0.881 61 E CA -0.403 55.938 56.400 -0.097 0.000 0.754 61 E CB 2.473 32.121 29.700 -0.087 0.000 1.201 61 E HN 0.723 nan 8.360 nan 0.000 0.425 62 R N 2.943 123.438 120.500 -0.008 0.000 2.080 62 R HA -0.143 4.196 4.340 -0.000 0.000 0.236 62 R C 1.619 177.809 176.300 -0.184 0.000 1.137 62 R CA 1.823 57.839 56.100 -0.139 0.000 0.943 62 R CB 0.141 30.353 30.300 -0.148 0.000 0.846 62 R HN 0.427 nan 8.270 nan 0.000 0.431 63 K N -0.072 120.267 120.400 -0.101 0.000 1.985 63 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 63 K C 2.346 178.861 176.600 -0.140 0.000 1.047 63 K CA 1.327 57.562 56.287 -0.087 0.000 0.932 63 K CB -0.327 32.151 32.500 -0.035 0.000 0.716 63 K HN 0.198 nan 8.250 nan 0.000 0.439 64 R N 1.026 121.421 120.500 -0.175 0.000 2.094 64 R HA -0.135 4.205 4.340 -0.000 0.000 0.239 64 R C 1.636 177.760 176.300 -0.294 0.000 1.137 64 R CA 1.825 57.801 56.100 -0.207 0.000 0.943 64 R CB -0.116 30.056 30.300 -0.213 0.000 0.850 64 R HN 0.296 nan 8.270 nan 0.000 0.433 65 D N -1.348 118.752 120.400 -0.500 0.000 2.340 65 D HA 0.052 4.692 4.640 -0.000 0.000 0.220 65 D C 0.559 176.614 176.300 -0.408 0.000 1.039 65 D CA 0.860 54.432 54.000 -0.713 0.000 0.866 65 D CB 0.654 40.405 40.800 -1.747 0.000 0.913 65 D HN 0.499 nan 8.370 nan 0.000 0.523 66 G N 0.639 109.290 108.800 -0.248 0.000 2.248 66 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.263 66 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.263 66 G C 0.694 175.575 174.900 -0.033 0.000 1.082 66 G CA 0.255 45.293 45.100 -0.103 0.000 0.863 66 G HN 0.747 nan 8.290 nan 0.000 0.495 67 G N -1.401 107.332 108.800 -0.112 0.000 2.253 67 G HA2 0.399 4.359 3.960 -0.000 0.000 0.190 67 G HA3 0.399 4.359 3.960 -0.000 0.000 0.190 67 G C -0.532 174.116 174.900 -0.421 0.000 1.274 67 G CA -0.104 44.845 45.100 -0.251 0.000 1.275 67 G HN 1.166 nan 8.290 nan 0.000 0.518 68 F N 2.639 122.649 119.950 0.101 0.000 2.551 68 F HA 0.662 5.189 4.527 -0.000 0.000 0.316 68 F C -1.896 173.664 175.800 -0.401 0.000 1.089 68 F CA -1.703 56.152 58.000 -0.241 0.000 0.915 68 F CB 2.360 41.048 39.000 -0.520 0.000 1.186 68 F HN 0.320 nan 8.300 nan 0.000 0.456 69 P HA 0.266 nan 4.420 nan 0.000 0.278 69 P C -0.160 176.965 177.300 -0.291 0.000 1.238 69 P CA -0.240 62.283 63.100 -0.961 0.000 0.794 69 P CB 1.059 31.904 31.700 -1.426 0.000 0.955 70 G N 2.493 111.211 108.800 -0.136 0.000 2.539 70 G HA2 0.293 4.253 3.960 -0.000 0.000 0.258 70 G HA3 0.293 4.253 3.960 -0.000 0.000 0.258 70 G C -1.496 173.394 174.900 -0.016 0.000 1.202 70 G CA -1.192 43.924 45.100 0.026 0.000 0.851 70 G HN 0.322 nan 8.290 nan 0.000 0.556 71 P HA -0.104 nan 4.420 nan 0.000 0.219 71 P C 1.465 178.747 177.300 -0.031 0.000 1.150 71 P CA 0.946 64.015 63.100 -0.053 0.000 0.814 71 P CB 0.274 32.001 31.700 0.045 0.000 0.787 72 K N 0.343 120.750 120.400 0.012 0.000 2.002 72 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 72 K C 2.157 178.775 176.600 0.029 0.000 1.048 72 K CA 1.196 57.495 56.287 0.020 0.000 0.930 72 K CB -0.348 32.170 32.500 0.030 0.000 0.714 72 K HN -0.142 nan 8.250 nan 0.000 0.438 73 E N 1.178 121.394 120.200 0.027 0.000 2.035 73 E HA -0.239 4.110 4.350 -0.000 0.000 0.204 73 E C 2.100 178.726 176.600 0.043 0.000 1.025 73 E CA 1.408 57.840 56.400 0.054 0.000 0.835 73 E CB -0.526 29.208 29.700 0.058 0.000 0.764 73 E HN 0.258 nan 8.360 nan 0.000 0.457 74 L N 1.611 122.810 121.223 -0.040 0.000 1.971 74 L HA -0.246 4.093 4.340 -0.000 0.000 0.215 74 L C 2.182 179.077 176.870 0.043 0.000 1.072 74 L CA 2.248 57.059 54.840 -0.049 0.000 0.758 74 L CB -0.511 41.449 42.059 -0.165 0.000 0.889 74 L HN 0.030 nan 8.230 nan 0.000 0.433 75 K N -0.919 119.532 120.400 0.086 0.000 2.103 75 K HA -0.258 4.062 4.320 -0.000 0.000 0.207 75 K C 2.116 178.871 176.600 0.258 0.000 1.048 75 K CA 1.783 58.228 56.287 0.264 0.000 0.930 75 K CB -0.337 32.256 32.500 0.156 0.000 0.716 75 K HN 0.579 nan 8.250 nan 0.000 0.444 76 Q N 1.395 121.279 119.800 0.140 0.000 2.030 76 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 76 Q C 2.096 178.152 176.000 0.094 0.000 0.986 76 Q CA 1.595 57.466 55.803 0.114 0.000 0.843 76 Q CB 0.040 28.828 28.738 0.084 0.000 0.904 76 Q HN 0.223 nan 8.270 nan 0.000 0.420 77 R N -0.176 120.376 120.500 0.086 0.000 2.105 77 R HA -0.121 4.219 4.340 -0.000 0.000 0.239 77 R C 2.325 178.629 176.300 0.008 0.000 1.135 77 R CA 1.563 57.703 56.100 0.067 0.000 0.967 77 R CB -0.297 30.073 30.300 0.116 0.000 0.861 77 R HN 0.384 nan 8.270 nan 0.000 0.442 78 I N 0.187 120.733 120.570 -0.041 0.000 2.163 78 I HA -0.262 3.908 4.170 -0.000 0.000 0.240 78 I C 2.810 178.789 176.117 -0.229 0.000 1.081 78 I CA 0.932 62.104 61.300 -0.214 0.000 1.353 78 I CB -0.321 37.404 38.000 -0.458 0.000 1.054 78 I HN 0.090 nan 8.210 nan 0.000 0.407 79 R N 1.217 121.671 120.500 -0.077 0.000 2.112 79 R HA -0.254 4.086 4.340 -0.000 0.000 0.242 79 R C 1.760 178.075 176.300 0.026 0.000 1.137 79 R CA 2.457 58.606 56.100 0.081 0.000 0.944 79 R CB -0.751 29.698 30.300 0.249 0.000 0.857 79 R HN 0.333 nan 8.270 nan 0.000 0.435 80 D N 0.499 120.914 120.400 0.025 0.000 2.123 80 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 80 D C 1.849 178.144 176.300 -0.008 0.000 0.992 80 D CA 0.934 54.944 54.000 0.016 0.000 0.833 80 D CB -0.211 40.603 40.800 0.023 0.000 0.954 80 D HN 0.174 nan 8.370 nan 0.000 0.455 81 L N 0.613 121.816 121.223 -0.033 0.000 2.095 81 L HA 0.051 4.391 4.340 -0.000 0.000 0.204 81 L C 2.074 178.911 176.870 -0.055 0.000 1.080 81 L CA 1.122 55.935 54.840 -0.044 0.000 0.759 81 L CB -0.353 41.674 42.059 -0.054 0.000 0.914 81 L HN 0.116 nan 8.230 nan 0.000 0.439 82 I N -4.722 115.794 120.570 -0.091 0.000 3.427 82 I HA 0.230 4.400 4.170 -0.000 0.000 0.288 82 I C 0.285 176.379 176.117 -0.038 0.000 1.249 82 I CA 0.205 61.453 61.300 -0.087 0.000 1.421 82 I CB 0.137 38.040 38.000 -0.162 0.000 1.086 82 I HN 0.082 nan 8.210 nan 0.000 0.448 83 D N 0.000 120.392 120.400 -0.013 0.000 0.000 83 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 83 D CA 0.000 54.016 54.000 0.026 0.000 0.000 83 D CB 0.000 40.845 40.800 0.075 0.000 0.000 83 D HN 0.000 nan 8.370 nan 0.000 0.000