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_B DATA FIRST_RESID 4 DATA SEQUENCE TKPRIAIRYC TQCNWLLRAG WXAQEILQTF ASDIGEVSLI PSTGGLFEIT DATA SEQUENCE VDGTIIWERK RDGGFPGPKE LKQRIRDLID PERDLGH 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 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.687 174.700 -0.021 0.000 1.109 4 T CA 0.000 62.091 62.100 -0.014 0.000 1.349 4 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 5 K N 5.687 126.076 120.400 -0.019 0.000 2.412 5 K HA 0.293 4.613 4.320 -0.000 0.000 0.284 5 K C -2.007 174.572 176.600 -0.035 0.000 1.046 5 K CA -1.174 55.098 56.287 -0.025 0.000 0.999 5 K CB 0.399 32.891 32.500 -0.014 0.000 0.941 5 K HN 0.437 nan 8.250 nan 0.000 0.474 6 P HA 0.078 nan 4.420 nan 0.000 0.274 6 P C -0.819 176.448 177.300 -0.055 0.000 1.231 6 P CA -0.216 62.847 63.100 -0.062 0.000 0.790 6 P CB 0.757 32.400 31.700 -0.095 0.000 0.951 7 R N 2.069 122.542 120.500 -0.045 0.000 2.254 7 R HA 0.494 4.834 4.340 -0.000 0.000 0.318 7 R C 0.095 176.367 176.300 -0.047 0.000 1.031 7 R CA -0.595 55.482 56.100 -0.038 0.000 0.905 7 R CB 0.467 30.751 30.300 -0.026 0.000 1.050 7 R HN 0.496 nan 8.270 nan 0.000 0.456 8 I N 1.992 122.533 120.570 -0.048 0.000 2.392 8 I HA 0.409 4.579 4.170 -0.000 0.000 0.295 8 I C -0.042 176.054 176.117 -0.035 0.000 0.985 8 I CA -0.544 60.725 61.300 -0.052 0.000 1.221 8 I CB 1.915 39.872 38.000 -0.072 0.000 1.366 8 I HN 0.604 nan 8.210 nan 0.000 0.467 9 A N 7.510 130.310 122.820 -0.033 0.000 2.343 9 A HA 0.803 5.122 4.320 -0.000 0.000 0.316 9 A C -0.778 176.782 177.584 -0.041 0.000 1.104 9 A CA -0.461 51.561 52.037 -0.025 0.000 0.768 9 A CB 0.861 19.849 19.000 -0.020 0.000 1.213 9 A HN 0.654 nan 8.150 nan 0.000 0.456 10 I N 2.636 123.183 120.570 -0.038 0.000 2.390 10 I HA 0.330 4.500 4.170 -0.000 0.000 0.283 10 I C 0.119 176.213 176.117 -0.038 0.000 1.016 10 I CA -0.288 60.951 61.300 -0.101 0.000 1.151 10 I CB 1.415 39.350 38.000 -0.108 0.000 1.293 10 I HN 0.632 nan 8.210 nan 0.000 0.458 11 R N 6.264 126.698 120.500 -0.111 0.000 2.254 11 R HA 0.492 4.832 4.340 -0.000 0.000 0.318 11 R C -1.310 174.950 176.300 -0.067 0.000 1.031 11 R CA -0.531 55.532 56.100 -0.063 0.000 0.905 11 R CB 1.095 31.361 30.300 -0.055 0.000 1.050 11 R HN 0.554 nan 8.270 nan 0.000 0.456 12 Y N -1.053 119.253 120.300 0.010 0.000 2.504 12 Y HA 0.370 4.920 4.550 -0.000 0.000 0.344 12 Y C -0.598 175.491 175.900 0.315 0.000 1.023 12 Y CA -1.637 56.619 58.100 0.260 0.000 1.020 12 Y CB 0.634 39.300 38.460 0.343 0.000 1.282 12 Y HN 0.540 nan 8.280 nan 0.000 0.454 13 C N 4.339 123.886 119.300 0.412 0.000 2.624 13 C HA 0.200 4.660 4.460 -0.000 0.000 0.397 13 C C 1.537 176.525 174.990 -0.004 0.000 1.331 13 C CA 0.781 59.819 59.018 0.032 0.000 1.716 13 C CB -0.713 26.932 27.740 -0.160 0.000 2.452 13 C HN 1.109 nan 8.230 nan 0.000 0.586 14 T N 3.250 117.735 114.554 -0.115 0.000 2.737 14 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 14 T C 1.777 176.475 174.700 -0.005 0.000 1.038 14 T CA 1.535 63.645 62.100 0.016 0.000 1.144 14 T CB -0.103 68.741 68.868 -0.039 0.000 0.866 14 T HN 0.765 nan 8.240 nan 0.000 0.434 15 Q N 0.123 119.865 119.800 -0.096 0.000 2.435 15 Q HA 0.120 4.460 4.340 -0.000 0.000 0.207 15 Q C 2.138 178.019 176.000 -0.198 0.000 0.956 15 Q CA 0.349 56.085 55.803 -0.111 0.000 0.917 15 Q CB -0.688 27.994 28.738 -0.094 0.000 0.997 15 Q HN 0.526 nan 8.270 nan 0.000 0.497 16 C N 1.283 120.351 119.300 -0.386 0.000 2.576 16 C HA 0.091 4.551 4.460 -0.000 0.000 0.267 16 C C 0.560 175.248 174.990 -0.503 0.000 1.364 16 C CA -0.398 58.201 59.018 -0.699 0.000 1.723 16 C CB -1.202 25.488 27.740 -1.750 0.000 1.778 16 C HN 0.536 nan 8.230 nan 0.000 0.572 17 N N -0.141 118.458 118.700 -0.167 0.000 2.740 17 N HA -0.162 4.578 4.740 -0.000 0.000 0.248 17 N C -0.245 175.409 175.510 0.241 0.000 1.062 17 N CA 0.831 53.907 53.050 0.044 0.000 0.704 17 N CB -1.165 37.344 38.487 0.037 0.000 0.968 17 N HN 0.682 nan 8.380 nan 0.000 0.547 18 W N 0.027 121.444 121.300 0.196 0.000 3.316 18 W HA 0.279 4.939 4.660 -0.000 0.000 0.327 18 W C 1.834 178.433 176.519 0.134 0.000 1.232 18 W CA -0.541 56.926 57.345 0.204 0.000 1.805 18 W CB -0.682 29.020 29.460 0.403 0.000 1.090 18 W HN 0.213 nan 8.180 nan 0.000 0.654 19 L N 0.794 122.143 121.223 0.210 0.000 2.042 19 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 19 L C 2.053 178.858 176.870 -0.109 0.000 1.076 19 L CA 1.855 56.559 54.840 -0.226 0.000 0.749 19 L CB -1.078 40.966 42.059 -0.025 0.000 0.893 19 L HN -0.101 nan 8.230 nan 0.000 0.432 20 L N 0.242 121.479 121.223 0.023 0.000 2.012 20 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 20 L C 2.948 179.870 176.870 0.086 0.000 1.073 20 L CA 2.383 57.242 54.840 0.032 0.000 0.748 20 L CB -0.972 41.099 42.059 0.019 0.000 0.891 20 L HN 0.528 nan 8.230 nan 0.000 0.431 21 R N -0.819 119.740 120.500 0.098 0.000 2.092 21 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 21 R C 2.052 178.522 176.300 0.284 0.000 1.119 21 R CA 1.268 57.484 56.100 0.194 0.000 0.970 21 R CB -0.779 29.492 30.300 -0.048 0.000 0.864 21 R HN 0.233 nan 8.270 nan 0.000 0.440 22 A N 1.533 124.490 122.820 0.229 0.000 1.877 22 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 22 A C 2.561 180.160 177.584 0.025 0.000 1.186 22 A CA 1.585 53.716 52.037 0.157 0.000 0.620 22 A CB -1.318 17.585 19.000 -0.163 0.000 0.822 22 A HN 0.564 nan 8.150 nan 0.000 0.443 23 G N -1.030 107.762 108.800 -0.015 0.000 2.418 23 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.217 23 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.217 23 G C 0.738 175.695 174.900 0.094 0.000 1.158 23 G CA 0.851 45.959 45.100 0.014 0.000 0.771 23 G HN 0.640 nan 8.290 nan 0.000 0.545 27 Q N 0.353 120.112 119.800 -0.069 0.000 2.079 27 Q HA -0.118 4.221 4.340 -0.000 0.000 0.200 27 Q C 1.621 177.577 176.000 -0.073 0.000 0.974 27 Q CA 1.514 57.296 55.803 -0.035 0.000 0.840 27 Q CB -0.053 28.704 28.738 0.031 0.000 0.898 27 Q HN 0.652 nan 8.270 nan 0.000 0.430 28 E N 0.654 120.735 120.200 -0.199 0.000 2.085 28 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 28 E C 2.030 178.566 176.600 -0.107 0.000 0.994 28 E CA 0.989 57.265 56.400 -0.206 0.000 0.801 28 E CB -0.177 29.250 29.700 -0.455 0.000 0.743 28 E HN 0.426 nan 8.360 nan 0.000 0.453 29 I N 0.864 121.388 120.570 -0.075 0.000 2.142 29 I HA -0.289 3.880 4.170 -0.000 0.000 0.240 29 I C 2.525 178.729 176.117 0.145 0.000 1.078 29 I CA 1.020 62.376 61.300 0.094 0.000 1.343 29 I CB -0.303 37.721 38.000 0.040 0.000 1.046 29 I HN 0.037 nan 8.210 nan 0.000 0.405 30 L N 0.040 121.295 121.223 0.054 0.000 2.131 30 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 30 L C 2.663 179.551 176.870 0.030 0.000 1.092 30 L CA 1.186 56.059 54.840 0.055 0.000 0.759 30 L CB -0.559 41.516 42.059 0.026 0.000 0.903 30 L HN 0.373 nan 8.230 nan 0.000 0.435 31 Q N -0.331 119.466 119.800 -0.004 0.000 2.046 31 Q HA -0.189 4.151 4.340 -0.000 0.000 0.200 31 Q C 2.033 177.986 176.000 -0.078 0.000 0.975 31 Q CA 2.199 57.985 55.803 -0.029 0.000 0.836 31 Q CB 0.055 28.776 28.738 -0.027 0.000 0.896 31 Q HN 0.429 nan 8.270 nan 0.000 0.428 32 T N -0.069 114.397 114.554 -0.147 0.000 2.770 32 T HA -0.059 4.291 4.350 -0.000 0.000 0.263 32 T C 0.551 174.994 174.700 -0.428 0.000 1.039 32 T CA 1.092 62.965 62.100 -0.378 0.000 1.142 32 T CB -0.106 68.371 68.868 -0.653 0.000 0.868 32 T HN 0.227 nan 8.240 nan 0.000 0.435 33 F N 1.013 120.940 119.950 -0.038 0.000 2.750 33 F HA 0.625 5.152 4.527 -0.000 0.000 0.297 33 F C 1.682 177.467 175.800 -0.025 0.000 1.138 33 F CA -0.830 57.151 58.000 -0.032 0.000 1.346 33 F CB -0.910 38.067 39.000 -0.038 0.000 0.965 33 F HN 0.086 nan 8.300 nan 0.000 0.514 34 A N 0.750 123.626 122.820 0.094 0.000 2.223 34 A HA -0.403 3.917 4.320 -0.000 0.000 0.247 34 A C 2.440 180.063 177.584 0.064 0.000 2.041 34 A CA 3.251 55.324 52.037 0.059 0.000 0.965 34 A CB -1.443 17.571 19.000 0.023 0.000 0.749 34 A HN 0.419 nan 8.150 nan 0.000 0.510 35 S N 0.203 115.935 115.700 0.053 0.000 2.370 35 S HA -0.160 4.310 4.470 -0.000 0.000 0.226 35 S C 1.323 175.953 174.600 0.050 0.000 1.033 35 S CA 1.453 59.679 58.200 0.042 0.000 1.011 35 S CB -0.674 62.546 63.200 0.033 0.000 0.852 35 S HN 0.673 nan 8.310 nan 0.000 0.457 36 D N 0.867 121.315 120.400 0.081 0.000 2.350 36 D HA 0.064 4.704 4.640 -0.000 0.000 0.216 36 D C 0.147 176.463 176.300 0.026 0.000 0.968 36 D CA 0.560 54.602 54.000 0.070 0.000 0.894 36 D CB -0.085 40.795 40.800 0.133 0.000 0.909 36 D HN 0.308 nan 8.370 nan 0.000 0.520 37 I N 0.577 121.166 120.570 0.032 0.000 2.377 37 I HA 0.177 4.347 4.170 -0.000 0.000 0.293 37 I C 1.767 177.882 176.117 -0.004 0.000 0.987 37 I CA -0.598 60.696 61.300 -0.010 0.000 1.185 37 I CB 1.295 39.299 38.000 0.007 0.000 1.341 37 I HN -0.153 nan 8.210 nan 0.000 0.455 38 G N 5.528 114.317 108.800 -0.018 0.000 2.404 38 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.215 38 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.215 38 G C 0.273 175.169 174.900 -0.006 0.000 1.174 38 G CA 0.524 45.617 45.100 -0.011 0.000 0.780 38 G HN 0.739 nan 8.290 nan 0.000 0.537 39 E N -2.263 117.930 120.200 -0.012 0.000 2.396 39 E HA 0.496 4.846 4.350 -0.000 0.000 0.280 39 E C -2.109 174.483 176.600 -0.013 0.000 1.065 39 E CA -0.955 55.441 56.400 -0.007 0.000 0.831 39 E CB 1.550 31.248 29.700 -0.004 0.000 1.272 39 E HN -0.063 nan 8.360 nan 0.000 0.443 40 V N 1.417 121.326 119.914 -0.007 0.000 2.444 40 V HA 0.471 4.591 4.120 -0.000 0.000 0.294 40 V C -0.646 175.448 176.094 -0.000 0.000 1.022 40 V CA -0.661 61.632 62.300 -0.012 0.000 0.850 40 V CB 1.689 33.503 31.823 -0.015 0.000 0.992 40 V HN 0.707 nan 8.190 nan 0.000 0.426 41 S N 5.639 121.341 115.700 0.002 0.000 2.451 41 S HA 0.706 5.176 4.470 -0.000 0.000 0.301 41 S C -0.456 174.168 174.600 0.039 0.000 1.116 41 S CA -0.521 57.691 58.200 0.019 0.000 1.093 41 S CB 1.193 64.402 63.200 0.015 0.000 1.017 41 S HN 0.521 nan 8.310 nan 0.000 0.482 42 L N 3.869 125.135 121.223 0.073 0.000 2.272 42 L HA 0.552 4.892 4.340 -0.000 0.000 0.289 42 L C -0.651 176.345 176.870 0.209 0.000 1.032 42 L CA -0.264 54.669 54.840 0.156 0.000 0.810 42 L CB 0.689 42.830 42.059 0.136 0.000 1.205 42 L HN 0.530 nan 8.230 nan 0.000 0.422 43 I N 5.297 125.995 120.570 0.213 0.000 2.437 43 I HA 0.292 4.462 4.170 -0.000 0.000 0.279 43 I C -2.237 173.797 176.117 -0.139 0.000 1.028 43 I CA -2.029 59.302 61.300 0.053 0.000 1.142 43 I CB 1.598 39.599 38.000 0.002 0.000 1.266 43 I HN 0.292 nan 8.210 nan 0.000 0.461 44 P HA 0.155 nan 4.420 nan 0.000 0.268 44 P C -0.502 176.582 177.300 -0.361 0.000 1.204 44 P CA 0.272 63.046 63.100 -0.544 0.000 0.768 44 P CB 0.980 32.556 31.700 -0.207 0.000 0.842 45 S N 0.617 116.067 115.700 -0.416 0.000 2.806 45 S HA 0.792 5.261 4.470 -0.000 0.000 0.306 45 S C -0.209 174.304 174.600 -0.145 0.000 1.167 45 S CA -0.521 57.559 58.200 -0.199 0.000 0.847 45 S CB 1.733 64.855 63.200 -0.130 0.000 1.216 45 S HN 0.627 nan 8.310 nan 0.000 0.532 46 T N -2.863 111.647 114.554 -0.074 0.000 2.864 46 T HA 0.689 5.039 4.350 -0.000 0.000 0.289 46 T C 0.597 175.283 174.700 -0.024 0.000 1.082 46 T CA -0.060 62.004 62.100 -0.060 0.000 1.009 46 T CB 0.938 69.776 68.868 -0.050 0.000 1.234 46 T HN 1.803 nan 8.240 nan 0.000 0.526 47 G N -0.401 108.379 108.800 -0.034 0.000 2.295 47 G HA2 0.233 4.193 3.960 -0.000 0.000 0.287 47 G HA3 0.233 4.193 3.960 -0.000 0.000 0.287 47 G C 1.236 176.160 174.900 0.041 0.000 1.055 47 G CA 0.715 45.812 45.100 -0.004 0.000 0.922 47 G HN 2.489 nan 8.290 nan 0.000 0.503 48 G N -2.060 106.749 108.800 0.016 0.000 2.155 48 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.257 48 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.257 48 G C 0.557 175.734 174.900 0.462 0.000 0.983 48 G CA 0.647 45.846 45.100 0.166 0.000 0.676 48 G HN 1.891 nan 8.290 nan 0.000 0.528 49 L N 0.337 121.760 121.223 0.334 0.000 2.462 49 L HA 0.702 5.042 4.340 -0.000 0.000 0.272 49 L C -0.255 176.966 176.870 0.586 0.000 1.166 49 L CA -0.357 54.687 54.840 0.339 0.000 0.880 49 L CB 0.266 42.422 42.059 0.161 0.000 1.142 49 L HN 0.170 nan 8.230 nan 0.000 0.473 50 F N 5.485 125.635 119.950 0.333 0.000 2.612 50 F HA 0.469 4.996 4.527 -0.000 0.000 0.332 50 F C -0.586 175.331 175.800 0.195 0.000 1.167 50 F CA -0.368 57.807 58.000 0.292 0.000 0.970 50 F CB 0.963 40.064 39.000 0.169 0.000 1.234 50 F HN 0.626 nan 8.300 nan 0.000 0.453 51 E N 7.215 127.366 120.200 -0.082 0.000 2.321 51 E HA 0.501 4.851 4.350 -0.000 0.000 0.278 51 E C -1.823 174.735 176.600 -0.071 0.000 0.902 51 E CA -0.627 55.787 56.400 0.023 0.000 0.758 51 E CB 1.961 31.680 29.700 0.031 0.000 1.213 51 E HN 0.664 nan 8.360 nan 0.000 0.426 52 I N 3.233 123.835 120.570 0.053 0.000 2.406 52 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 52 I C -0.266 175.872 176.117 0.035 0.000 0.999 52 I CA -0.616 60.695 61.300 0.018 0.000 1.124 52 I CB 2.063 40.100 38.000 0.062 0.000 1.289 52 I HN 0.529 nan 8.210 nan 0.000 0.441 53 T N 2.578 117.130 114.554 -0.004 0.000 2.887 53 T HA 0.730 5.080 4.350 -0.000 0.000 0.288 53 T C -0.646 174.038 174.700 -0.028 0.000 1.021 53 T CA -0.814 61.281 62.100 -0.009 0.000 1.000 53 T CB 2.125 70.984 68.868 -0.014 0.000 1.034 53 T HN 0.172 nan 8.240 nan 0.000 0.467 54 V N 2.649 122.542 119.914 -0.034 0.000 2.378 54 V HA 0.318 4.438 4.120 -0.000 0.000 0.288 54 V C -0.316 175.751 176.094 -0.045 0.000 1.016 54 V CA -0.729 61.538 62.300 -0.055 0.000 0.840 54 V CB 0.945 32.722 31.823 -0.077 0.000 0.994 54 V HN 1.115 nan 8.190 nan 0.000 0.431 55 D N 4.700 125.073 120.400 -0.043 0.000 2.706 55 D HA -0.225 4.415 4.640 -0.000 0.000 0.230 55 D C 1.406 177.690 176.300 -0.026 0.000 1.184 55 D CA 1.685 55.665 54.000 -0.033 0.000 0.628 55 D CB -0.835 39.944 40.800 -0.034 0.000 1.019 55 D HN 1.361 nan 8.370 nan 0.000 0.415 56 G N -1.213 107.573 108.800 -0.024 0.000 2.234 56 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 56 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 56 G C 0.551 175.440 174.900 -0.018 0.000 0.987 56 G CA 0.585 45.674 45.100 -0.019 0.000 0.625 56 G HN 0.507 nan 8.290 nan 0.000 0.532 57 T N 1.848 116.390 114.554 -0.020 0.000 2.749 57 T HA 0.538 4.888 4.350 -0.000 0.000 0.295 57 T C 0.872 175.565 174.700 -0.012 0.000 0.936 57 T CA -0.211 61.878 62.100 -0.018 0.000 1.060 57 T CB 1.149 70.005 68.868 -0.021 0.000 0.904 57 T HN 0.324 nan 8.240 nan 0.000 0.500 58 I N 4.889 125.453 120.570 -0.009 0.000 2.505 58 I HA 0.084 4.254 4.170 -0.000 0.000 0.287 58 I C 1.498 177.623 176.117 0.012 0.000 1.104 58 I CA 0.204 61.505 61.300 0.002 0.000 1.387 58 I CB 0.416 38.410 38.000 -0.012 0.000 1.404 58 I HN 0.725 nan 8.210 nan 0.000 0.528 59 I N 4.383 124.984 120.570 0.052 0.000 4.035 59 I HA 0.290 4.460 4.170 -0.000 0.000 0.321 59 I C 0.164 176.408 176.117 0.211 0.000 1.289 59 I CA -0.000 61.355 61.300 0.093 0.000 1.236 59 I CB 0.617 38.666 38.000 0.083 0.000 1.076 59 I HN 0.504 nan 8.210 nan 0.000 0.418 60 W N 2.341 123.637 121.300 -0.006 0.000 3.425 60 W HA 0.516 5.175 4.660 -0.000 0.000 0.318 60 W C -1.979 174.547 176.519 0.011 0.000 1.201 60 W CA -0.427 56.924 57.345 0.010 0.000 1.212 60 W CB 2.077 31.567 29.460 0.050 0.000 1.355 60 W HN -0.067 nan 8.180 nan 0.000 0.515 61 E N 5.114 125.118 120.200 -0.326 0.000 2.304 61 E HA 0.183 4.532 4.350 -0.000 0.000 0.277 61 E C 0.501 176.947 176.600 -0.256 0.000 0.898 61 E CA -0.372 55.971 56.400 -0.096 0.000 0.764 61 E CB 2.215 31.868 29.700 -0.078 0.000 1.216 61 E HN 0.754 nan 8.360 nan 0.000 0.419 62 R N 3.269 123.756 120.500 -0.021 0.000 2.113 62 R HA -0.193 4.147 4.340 -0.000 0.000 0.244 62 R C 1.411 177.599 176.300 -0.187 0.000 1.142 62 R CA 2.353 58.361 56.100 -0.153 0.000 0.953 62 R CB 0.153 30.331 30.300 -0.202 0.000 0.860 62 R HN 0.415 nan 8.270 nan 0.000 0.438 63 K N -0.326 120.007 120.400 -0.112 0.000 1.991 63 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 63 K C 2.316 178.829 176.600 -0.144 0.000 1.045 63 K CA 1.321 57.555 56.287 -0.089 0.000 0.937 63 K CB -0.338 32.142 32.500 -0.033 0.000 0.720 63 K HN 0.146 nan 8.250 nan 0.000 0.438 64 R N 1.297 121.689 120.500 -0.180 0.000 2.112 64 R HA -0.197 4.143 4.340 -0.000 0.000 0.242 64 R C 0.968 177.077 176.300 -0.319 0.000 1.137 64 R CA 2.209 58.177 56.100 -0.220 0.000 0.944 64 R CB -0.099 30.064 30.300 -0.228 0.000 0.857 64 R HN 0.220 nan 8.270 nan 0.000 0.435 65 D N -1.740 118.340 120.400 -0.533 0.000 2.349 65 D HA 0.109 4.749 4.640 -0.000 0.000 0.214 65 D C 0.554 176.581 176.300 -0.454 0.000 1.063 65 D CA 0.886 54.424 54.000 -0.769 0.000 0.847 65 D CB 0.896 40.589 40.800 -1.844 0.000 0.933 65 D HN 0.578 nan 8.370 nan 0.000 0.513 66 G N 0.626 109.273 108.800 -0.254 0.000 2.182 66 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.248 66 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.248 66 G C 0.709 175.610 174.900 0.003 0.000 1.042 66 G CA 0.288 45.334 45.100 -0.089 0.000 0.775 66 G HN 0.768 nan 8.290 nan 0.000 0.501 67 G N -1.597 107.179 108.800 -0.039 0.000 2.233 67 G HA2 0.443 4.403 3.960 -0.000 0.000 0.162 67 G HA3 0.443 4.403 3.960 -0.000 0.000 0.162 67 G C -0.666 174.093 174.900 -0.236 0.000 1.327 67 G CA -0.201 44.845 45.100 -0.089 0.000 1.187 67 G HN 1.013 nan 8.290 nan 0.000 0.479 68 F N 2.607 122.606 119.950 0.082 0.000 2.532 68 F HA 0.656 5.182 4.527 -0.000 0.000 0.321 68 F C -1.738 173.756 175.800 -0.511 0.000 1.089 68 F CA -1.692 56.131 58.000 -0.295 0.000 0.926 68 F CB 2.341 41.034 39.000 -0.511 0.000 1.168 68 F HN 0.296 nan 8.300 nan 0.000 0.459 69 P HA 0.242 nan 4.420 nan 0.000 0.278 69 P C -0.177 176.904 177.300 -0.365 0.000 1.238 69 P CA -0.233 62.203 63.100 -1.108 0.000 0.794 69 P CB 1.071 31.908 31.700 -1.439 0.000 0.955 70 G N 2.602 111.293 108.800 -0.182 0.000 2.572 70 G HA2 0.279 4.239 3.960 -0.000 0.000 0.261 70 G HA3 0.279 4.239 3.960 -0.000 0.000 0.261 70 G C -1.440 173.429 174.900 -0.052 0.000 1.197 70 G CA -1.152 43.947 45.100 -0.001 0.000 0.870 70 G HN 0.331 nan 8.290 nan 0.000 0.548 71 P HA -0.085 nan 4.420 nan 0.000 0.219 71 P C 1.438 178.724 177.300 -0.023 0.000 1.150 71 P CA 0.996 64.054 63.100 -0.070 0.000 0.814 71 P CB 0.277 32.007 31.700 0.051 0.000 0.787 72 K N 1.088 121.513 120.400 0.043 0.000 2.002 72 K HA -0.167 4.152 4.320 -0.000 0.000 0.209 72 K C 2.303 178.927 176.600 0.040 0.000 1.048 72 K CA 1.836 58.167 56.287 0.074 0.000 0.930 72 K CB -0.236 32.350 32.500 0.144 0.000 0.714 72 K HN 0.147 nan 8.250 nan 0.000 0.438 73 E N 0.786 121.009 120.200 0.039 0.000 2.110 73 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 73 E C 2.201 178.822 176.600 0.036 0.000 0.988 73 E CA 0.984 57.419 56.400 0.059 0.000 0.804 73 E CB -0.469 29.292 29.700 0.102 0.000 0.745 73 E HN 0.224 nan 8.360 nan 0.000 0.458 74 L N 1.630 122.825 121.223 -0.048 0.000 1.989 74 L HA -0.188 4.151 4.340 -0.000 0.000 0.211 74 L C 2.216 179.102 176.870 0.026 0.000 1.071 74 L CA 2.073 56.879 54.840 -0.057 0.000 0.749 74 L CB -0.411 41.547 42.059 -0.169 0.000 0.890 74 L HN -0.027 nan 8.230 nan 0.000 0.431 75 K N -1.031 119.398 120.400 0.047 0.000 2.057 75 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 75 K C 2.099 178.807 176.600 0.180 0.000 1.049 75 K CA 1.911 58.306 56.287 0.179 0.000 0.931 75 K CB -0.239 32.275 32.500 0.023 0.000 0.714 75 K HN 0.524 nan 8.250 nan 0.000 0.440 76 Q N 0.228 120.064 119.800 0.060 0.000 2.119 76 Q HA -0.110 4.230 4.340 -0.000 0.000 0.201 76 Q C 2.139 178.175 176.000 0.059 0.000 0.972 76 Q CA 1.151 56.982 55.803 0.045 0.000 0.847 76 Q CB -0.038 28.713 28.738 0.021 0.000 0.903 76 Q HN 0.258 nan 8.270 nan 0.000 0.433 77 R N 0.277 120.815 120.500 0.064 0.000 2.081 77 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 77 R C 2.227 178.529 176.300 0.003 0.000 1.131 77 R CA 1.179 57.312 56.100 0.054 0.000 0.960 77 R CB -0.292 30.068 30.300 0.101 0.000 0.856 77 R HN 0.266 nan 8.270 nan 0.000 0.436 78 I N 0.397 120.947 120.570 -0.033 0.000 2.202 78 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 78 I C 2.858 178.848 176.117 -0.212 0.000 1.091 78 I CA 0.960 62.145 61.300 -0.191 0.000 1.368 78 I CB -0.291 37.471 38.000 -0.397 0.000 1.058 78 I HN 0.106 nan 8.210 nan 0.000 0.410 79 R N 1.225 121.696 120.500 -0.048 0.000 2.083 79 R HA -0.222 4.118 4.340 -0.000 0.000 0.237 79 R C 1.655 177.959 176.300 0.006 0.000 1.137 79 R CA 2.179 58.315 56.100 0.059 0.000 0.951 79 R CB -0.679 29.752 30.300 0.217 0.000 0.851 79 R HN 0.330 nan 8.270 nan 0.000 0.434 80 D N 0.646 121.051 120.400 0.008 0.000 2.144 80 D HA -0.163 4.476 4.640 -0.000 0.000 0.199 80 D C 1.845 178.136 176.300 -0.014 0.000 0.984 80 D CA 0.749 54.752 54.000 0.005 0.000 0.834 80 D CB -0.190 40.618 40.800 0.014 0.000 0.955 80 D HN 0.154 nan 8.370 nan 0.000 0.465 81 L N 0.990 122.191 121.223 -0.036 0.000 2.156 81 L HA -0.009 4.330 4.340 -0.000 0.000 0.208 81 L C 2.088 178.924 176.870 -0.057 0.000 1.095 81 L CA 1.050 55.862 54.840 -0.046 0.000 0.770 81 L CB -0.396 41.630 42.059 -0.056 0.000 0.914 81 L HN 0.119 nan 8.230 nan 0.000 0.439 82 I N -4.042 116.480 120.570 -0.079 0.000 2.556 82 I HA 0.167 4.336 4.170 -0.000 0.000 0.251 82 I C -0.182 175.917 176.117 -0.031 0.000 1.105 82 I CA 0.578 61.834 61.300 -0.073 0.000 1.436 82 I CB 0.121 38.047 38.000 -0.124 0.000 1.139 82 I HN 0.120 nan 8.210 nan 0.000 0.438 83 D N 1.469 121.863 120.400 -0.010 0.000 2.318 83 D HA 0.241 4.881 4.640 -0.000 0.000 0.233 83 D C -2.167 174.144 176.300 0.018 0.000 1.348 83 D CA -1.763 52.242 54.000 0.007 0.000 0.983 83 D CB 1.583 42.392 40.800 0.016 0.000 1.416 83 D HN -0.067 nan 8.370 nan 0.000 0.558 84 P HA -0.143 nan 4.420 nan 0.000 0.223 84 P C 1.016 178.328 177.300 0.021 0.000 1.144 84 P CA 0.638 63.748 63.100 0.017 0.000 0.783 84 P CB 0.503 32.210 31.700 0.011 0.000 0.771 85 E N 0.505 120.717 120.200 0.019 0.000 2.285 85 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 85 E C 1.025 177.639 176.600 0.023 0.000 0.997 85 E CA -0.026 56.386 56.400 0.019 0.000 0.845 85 E CB -0.081 29.628 29.700 0.015 0.000 0.782 85 E HN 0.126 nan 8.360 nan 0.000 0.491 86 R N 2.264 122.783 120.500 0.031 0.000 2.421 86 R HA -0.038 4.302 4.340 -0.000 0.000 0.305 86 R C -0.245 176.073 176.300 0.030 0.000 1.039 86 R CA 0.001 56.123 56.100 0.037 0.000 1.003 86 R CB 0.209 30.545 30.300 0.061 0.000 0.959 86 R HN 0.002 nan 8.270 nan 0.000 0.427 87 D N 4.405 124.817 120.400 0.020 0.000 2.302 87 D HA 0.044 4.684 4.640 -0.000 0.000 0.248 87 D C 0.532 176.829 176.300 -0.006 0.000 1.094 87 D CA -0.173 53.836 54.000 0.014 0.000 0.897 87 D CB 1.081 41.893 40.800 0.021 0.000 1.200 87 D HN 0.599 nan 8.370 nan 0.000 0.429 88 L N 2.897 124.104 121.223 -0.027 0.000 2.808 88 L HA 0.220 4.560 4.340 -0.000 0.000 0.246 88 L C 1.737 178.610 176.870 0.005 0.000 1.153 88 L CA 0.056 54.843 54.840 -0.087 0.000 0.956 88 L CB 0.029 41.941 42.059 -0.246 0.000 1.270 88 L HN 0.762 nan 8.230 nan 0.000 0.528 89 G N 1.853 110.698 108.800 0.076 0.000 2.686 89 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.329 89 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.329 89 G C 0.242 175.278 174.900 0.227 0.000 1.187 89 G CA 1.384 46.549 45.100 0.107 0.000 0.965 89 G HN 0.941 nan 8.290 nan 0.000 0.549 90 H N 0.000 119.052 119.070 -0.030 0.000 2.539 90 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 90 H CA 0.000 56.031 56.048 -0.028 0.000 1.023 90 H CB 0.000 29.739 29.762 -0.038 0.000 1.292 90 H HN 0.000 nan 8.280 nan 0.000 0.496