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 1wtf_1_D DATA FIRST_RESID 1 DATA SEQUENCE PKYTIVDKET CIACGACGAA APDIYDYDED GIAYVTLDDN QGIVEVPDIL DATA SEQUENCE IDDMMDAFEG CPTDSIKVAD EPFDGDPNKF E 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.161 177.300 -0.232 0.000 1.155 1 P CA 0.000 62.995 63.100 -0.176 0.000 0.800 1 P CB 0.000 31.558 31.700 -0.237 0.000 0.726 2 K N 0.004 120.182 120.400 -0.371 0.000 2.426 2 K HA 0.661 4.978 4.320 -0.005 0.000 0.251 2 K C -1.227 175.077 176.600 -0.495 0.000 0.941 2 K CA -0.404 55.711 56.287 -0.286 0.000 0.808 2 K CB 1.888 34.295 32.500 -0.155 0.000 1.265 2 K HN 0.535 nan 8.250 nan 0.000 0.432 3 Y N -0.829 119.512 120.300 0.068 0.000 2.536 3 Y HA 0.539 5.086 4.550 -0.004 0.000 0.347 3 Y C 0.500 176.601 175.900 0.334 0.000 1.000 3 Y CA -0.717 57.498 58.100 0.192 0.000 1.051 3 Y CB 2.572 41.191 38.460 0.265 0.000 1.259 3 Y HN 0.490 nan 8.280 nan 0.000 0.468 4 T N 2.832 117.612 114.554 0.377 0.000 2.883 4 T HA 0.787 5.134 4.350 -0.005 0.000 0.301 4 T C -1.824 172.872 174.700 -0.007 0.000 1.158 4 T CA -0.492 61.734 62.100 0.210 0.000 1.007 4 T CB 1.203 70.183 68.868 0.187 0.000 1.186 4 T HN 0.683 nan 8.240 nan 0.000 0.499 5 I N 2.074 122.532 120.570 -0.187 0.000 2.947 5 I HA 0.651 4.818 4.170 -0.005 0.000 0.301 5 I C -1.683 174.377 176.117 -0.094 0.000 1.453 5 I CA -0.879 60.294 61.300 -0.212 0.000 0.984 5 I CB 2.050 39.706 38.000 -0.574 0.000 1.333 5 I HN 0.474 nan 8.210 nan 0.000 0.475 6 V N 3.896 123.808 119.914 -0.004 0.000 2.435 6 V HA 0.306 4.422 4.120 -0.005 0.000 0.290 6 V C -0.499 175.593 176.094 -0.004 0.000 1.030 6 V CA -0.430 61.882 62.300 0.019 0.000 0.881 6 V CB 1.465 33.336 31.823 0.080 0.000 0.983 6 V HN 0.618 nan 8.190 nan 0.000 0.445 7 D N 4.599 124.996 120.400 -0.005 0.000 2.374 7 D HA 0.137 4.773 4.640 -0.005 0.000 0.240 7 D C 1.125 177.439 176.300 0.022 0.000 1.229 7 D CA -0.192 53.812 54.000 0.006 0.000 0.895 7 D CB 0.975 41.784 40.800 0.016 0.000 1.046 7 D HN 0.435 nan 8.370 nan 0.000 0.498 8 K N 2.851 123.269 120.400 0.030 0.000 2.283 8 K HA -0.103 4.214 4.320 -0.005 0.000 0.202 8 K C 1.251 177.869 176.600 0.030 0.000 1.048 8 K CA 0.696 57.008 56.287 0.042 0.000 0.948 8 K CB 0.396 32.922 32.500 0.044 0.000 0.742 8 K HN 0.584 nan 8.250 nan 0.000 0.458 9 E N 0.432 120.645 120.200 0.022 0.000 2.208 9 E HA -0.097 4.250 4.350 -0.005 0.000 0.193 9 E C 1.659 178.268 176.600 0.016 0.000 0.988 9 E CA 1.548 57.958 56.400 0.017 0.000 0.828 9 E CB 0.037 29.745 29.700 0.014 0.000 0.763 9 E HN 0.420 nan 8.360 nan 0.000 0.478 10 T N -2.041 112.522 114.554 0.016 0.000 3.040 10 T HA 0.075 4.422 4.350 -0.005 0.000 0.250 10 T C 0.986 175.692 174.700 0.009 0.000 1.058 10 T CA -0.434 61.672 62.100 0.011 0.000 0.988 10 T CB -0.353 68.521 68.868 0.009 0.000 0.993 10 T HN 0.069 nan 8.240 nan 0.000 0.519 11 C N 3.351 122.661 119.300 0.018 0.000 2.648 11 C HA 0.549 5.005 4.460 -0.005 0.000 0.419 11 C C 1.341 176.344 174.990 0.022 0.000 1.352 11 C CA -1.056 57.976 59.018 0.023 0.000 1.816 11 C CB -1.463 26.306 27.740 0.050 0.000 2.598 11 C HN 0.711 nan 8.230 nan 0.000 0.598 12 I N 4.169 124.746 120.570 0.011 0.000 3.654 12 I HA 0.459 4.625 4.170 -0.005 0.000 0.337 12 I C 0.990 177.103 176.117 -0.006 0.000 1.568 12 I CA 0.183 61.484 61.300 0.003 0.000 1.115 12 I CB -0.435 37.562 38.000 -0.006 0.000 1.300 12 I HN 0.880 nan 8.210 nan 0.000 0.471 13 A N 0.041 122.866 122.820 0.009 0.000 2.822 13 A HA -0.229 4.088 4.320 -0.005 0.000 0.287 13 A C 1.492 179.037 177.584 -0.065 0.000 1.479 13 A CA 0.969 52.990 52.037 -0.028 0.000 0.779 13 A CB -2.562 16.400 19.000 -0.063 0.000 1.022 13 A HN 0.796 nan 8.150 nan 0.000 0.532 14 C N -1.827 117.456 119.300 -0.029 0.000 2.413 14 C HA 0.288 4.745 4.460 -0.005 0.000 0.276 14 C C 2.721 177.684 174.990 -0.045 0.000 1.248 14 C CA 1.380 60.376 59.018 -0.036 0.000 1.742 14 C CB -1.243 26.482 27.740 -0.025 0.000 2.017 14 C HN 2.457 nan 8.230 nan 0.000 0.481 15 G N -0.674 108.121 108.800 -0.009 0.000 2.175 15 G HA2 -0.143 3.814 3.960 -0.005 0.000 0.244 15 G HA3 -0.143 3.814 3.960 -0.005 0.000 0.244 15 G C 0.881 175.835 174.900 0.091 0.000 0.982 15 G CA 0.558 45.672 45.100 0.023 0.000 0.641 15 G HN 0.767 nan 8.290 nan 0.000 0.527 16 A N 0.115 122.959 122.820 0.040 0.000 1.929 16 A HA 0.141 4.458 4.320 -0.005 0.000 0.216 16 A C 2.860 180.455 177.584 0.018 0.000 1.176 16 A CA 2.558 54.606 52.037 0.019 0.000 0.628 16 A CB -1.154 17.835 19.000 -0.018 0.000 0.816 16 A HN 1.734 nan 8.150 nan 0.000 0.444 17 C N -1.433 117.854 119.300 -0.022 0.000 2.432 17 C HA 0.108 4.565 4.460 -0.005 0.000 0.277 17 C C 2.711 177.722 174.990 0.035 0.000 1.249 17 C CA 0.627 59.564 59.018 -0.135 0.000 1.725 17 C CB -1.699 25.761 27.740 -0.466 0.000 2.028 17 C HN 0.503 nan 8.230 nan 0.000 0.477 18 G N 0.379 109.242 108.800 0.105 0.000 2.443 18 G HA2 0.206 4.163 3.960 -0.005 0.000 0.219 18 G HA3 0.206 4.163 3.960 -0.005 0.000 0.219 18 G C 1.892 176.866 174.900 0.124 0.000 1.131 18 G CA 0.990 46.142 45.100 0.087 0.000 0.775 18 G HN 0.856 nan 8.290 nan 0.000 0.547 19 A N 0.925 123.824 122.820 0.132 0.000 1.930 19 A HA 0.474 4.791 4.320 -0.005 0.000 0.215 19 A C 2.708 180.332 177.584 0.066 0.000 1.176 19 A CA 1.781 53.872 52.037 0.089 0.000 0.632 19 A CB -0.502 18.540 19.000 0.071 0.000 0.819 19 A HN 0.588 nan 8.150 nan 0.000 0.445 20 A N -0.874 121.986 122.820 0.067 0.000 1.930 20 A HA 0.482 4.799 4.320 -0.005 0.000 0.215 20 A C 1.372 179.006 177.584 0.084 0.000 1.176 20 A CA 1.462 53.537 52.037 0.064 0.000 0.632 20 A CB -0.311 18.721 19.000 0.055 0.000 0.819 20 A HN 1.310 nan 8.150 nan 0.000 0.445 21 A N -0.710 122.186 122.820 0.126 0.000 3.266 21 A HA 0.567 4.884 4.320 -0.005 0.000 0.310 21 A C -1.805 175.824 177.584 0.075 0.000 1.066 21 A CA -0.730 51.381 52.037 0.124 0.000 0.839 21 A CB 0.470 19.613 19.000 0.238 0.000 1.192 21 A HN 0.146 nan 8.150 nan 0.000 0.496 22 P HA -0.132 nan 4.420 nan 0.000 0.222 22 P C 0.232 177.486 177.300 -0.077 0.000 1.147 22 P CA 1.109 64.199 63.100 -0.018 0.000 0.790 22 P CB 0.274 31.976 31.700 0.002 0.000 0.780 23 D N -1.016 119.335 120.400 -0.081 0.000 2.340 23 D HA 0.138 4.774 4.640 -0.005 0.000 0.220 23 D C 1.710 177.891 176.300 -0.197 0.000 1.039 23 D CA 0.384 54.316 54.000 -0.113 0.000 0.866 23 D CB 0.446 41.198 40.800 -0.081 0.000 0.913 23 D HN 0.331 nan 8.370 nan 0.000 0.523 24 I N -1.346 119.048 120.570 -0.293 0.000 4.033 24 I HA 0.009 4.176 4.170 -0.005 0.000 0.296 24 I C -0.244 175.411 176.117 -0.770 0.000 1.210 24 I CA 0.078 61.035 61.300 -0.572 0.000 1.341 24 I CB 0.660 38.158 38.000 -0.838 0.000 1.369 24 I HN -0.218 nan 8.210 nan 0.000 0.453 25 Y N 0.920 121.068 120.300 -0.252 0.000 2.393 25 Y HA 0.610 5.158 4.550 -0.004 0.000 0.341 25 Y C -0.440 175.114 175.900 -0.578 0.000 0.988 25 Y CA -0.913 56.945 58.100 -0.403 0.000 1.078 25 Y CB 1.323 39.600 38.460 -0.303 0.000 1.203 25 Y HN -0.119 nan 8.280 nan 0.000 0.453 26 D N 0.189 120.157 120.400 -0.720 0.000 2.744 26 D HA 0.420 5.057 4.640 -0.005 0.000 0.304 26 D C -1.802 174.020 176.300 -0.797 0.000 1.179 26 D CA -0.906 52.627 54.000 -0.778 0.000 1.024 26 D CB 1.616 42.130 40.800 -0.476 0.000 1.453 26 D HN 0.405 nan 8.370 nan 0.000 0.529 27 Y N 0.304 120.685 120.300 0.134 0.000 2.409 27 Y HA 0.288 4.835 4.550 -0.004 0.000 0.343 27 Y C 0.428 176.528 175.900 0.335 0.000 0.973 27 Y CA -1.075 57.173 58.100 0.245 0.000 1.064 27 Y CB 1.349 39.882 38.460 0.121 0.000 1.207 27 Y HN 0.211 nan 8.280 nan 0.000 0.452 28 D N 0.115 120.754 120.400 0.399 0.000 2.414 28 D HA -0.014 4.623 4.640 -0.005 0.000 0.259 28 D C 0.928 177.302 176.300 0.123 0.000 1.269 28 D CA -0.379 53.706 54.000 0.143 0.000 1.028 28 D CB 0.436 41.214 40.800 -0.038 0.000 1.093 28 D HN 0.768 nan 8.370 nan 0.000 0.545 29 E N -1.095 119.134 120.200 0.048 0.000 2.333 29 E HA -0.196 4.150 4.350 -0.005 0.000 0.198 29 E C 0.129 176.754 176.600 0.042 0.000 1.007 29 E CA 0.981 57.407 56.400 0.042 0.000 0.845 29 E CB -0.336 29.372 29.700 0.014 0.000 0.766 29 E HN 0.393 nan 8.360 nan 0.000 0.507 30 D N 0.116 120.544 120.400 0.046 0.000 2.340 30 D HA 0.097 4.734 4.640 -0.005 0.000 0.217 30 D C 0.992 177.323 176.300 0.052 0.000 1.081 30 D CA 0.646 54.669 54.000 0.038 0.000 0.842 30 D CB 0.973 41.789 40.800 0.028 0.000 0.934 30 D HN 0.421 nan 8.370 nan 0.000 0.511 31 G N 1.272 110.125 108.800 0.088 0.000 2.159 31 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.256 31 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.256 31 G C 0.302 175.297 174.900 0.158 0.000 0.977 31 G CA -0.289 44.859 45.100 0.081 0.000 0.652 31 G HN 0.261 nan 8.290 nan 0.000 0.531 32 I N 1.464 122.152 120.570 0.197 0.000 2.396 32 I HA 0.622 4.789 4.170 -0.005 0.000 0.292 32 I C 1.146 177.470 176.117 0.345 0.000 0.999 32 I CA -0.662 60.770 61.300 0.219 0.000 1.310 32 I CB 0.803 38.882 38.000 0.131 0.000 1.404 32 I HN 0.325 nan 8.210 nan 0.000 0.496 33 A N 7.042 130.058 122.820 0.327 0.000 2.366 33 A HA 0.521 4.838 4.320 -0.005 0.000 0.249 33 A C -0.709 177.027 177.584 0.253 0.000 1.084 33 A CA 0.141 52.307 52.037 0.215 0.000 0.794 33 A CB 0.280 19.342 19.000 0.104 0.000 1.034 33 A HN 0.746 nan 8.150 nan 0.000 0.491 34 Y N -2.249 118.060 120.300 0.016 0.000 2.624 34 Y HA 0.546 5.093 4.550 -0.006 0.000 0.334 34 Y C -1.160 174.763 175.900 0.039 0.000 1.155 34 Y CA -1.532 56.590 58.100 0.036 0.000 1.046 34 Y CB 0.468 38.935 38.460 0.011 0.000 1.316 34 Y HN 0.397 nan 8.280 nan 0.000 0.457 35 V N 2.590 122.503 119.914 -0.002 0.000 2.408 35 V HA 0.170 4.287 4.120 -0.005 0.000 0.267 35 V C 1.082 177.073 176.094 -0.172 0.000 1.047 35 V CA 0.490 62.678 62.300 -0.187 0.000 0.937 35 V CB 0.867 32.638 31.823 -0.087 0.000 0.999 35 V HN 1.079 nan 8.190 nan 0.000 0.472 36 T N 2.344 116.685 114.554 -0.356 0.000 3.085 36 T HA 0.027 4.374 4.350 -0.005 0.000 0.263 36 T C 1.500 176.164 174.700 -0.060 0.000 1.127 36 T CA 0.547 62.547 62.100 -0.166 0.000 1.103 36 T CB -0.180 68.544 68.868 -0.240 0.000 0.921 36 T HN 0.440 nan 8.240 nan 0.000 0.510 37 L N 1.712 122.873 121.223 -0.103 0.000 2.191 37 L HA 0.045 4.382 4.340 -0.005 0.000 0.212 37 L C 1.125 177.997 176.870 0.003 0.000 1.103 37 L CA 1.480 56.286 54.840 -0.057 0.000 0.769 37 L CB -0.419 41.594 42.059 -0.077 0.000 0.908 37 L HN 0.514 nan 8.230 nan 0.000 0.438 38 D N -3.940 116.479 120.400 0.032 0.000 2.881 38 D HA 0.036 4.673 4.640 -0.005 0.000 0.325 38 D C 0.029 176.378 176.300 0.083 0.000 1.621 38 D CA -0.385 53.652 54.000 0.061 0.000 0.785 38 D CB -0.566 40.279 40.800 0.075 0.000 1.233 38 D HN -0.042 nan 8.370 nan 0.000 0.447 39 D N 1.397 121.870 120.400 0.121 0.000 2.708 39 D HA -0.280 4.357 4.640 -0.005 0.000 0.236 39 D C 0.090 176.469 176.300 0.132 0.000 1.146 39 D CA 1.381 55.467 54.000 0.143 0.000 0.662 39 D CB -1.567 39.269 40.800 0.060 0.000 1.059 39 D HN 0.450 nan 8.370 nan 0.000 0.428 40 N N -1.029 117.769 118.700 0.162 0.000 2.747 40 N HA -0.230 4.507 4.740 -0.005 0.000 0.249 40 N C 0.358 175.908 175.510 0.066 0.000 1.107 40 N CA 1.371 54.493 53.050 0.119 0.000 0.707 40 N CB -0.401 38.178 38.487 0.154 0.000 1.054 40 N HN 0.429 nan 8.380 nan 0.000 0.555 41 Q N -0.809 119.035 119.800 0.074 0.000 2.319 41 Q HA 0.288 4.625 4.340 -0.005 0.000 0.209 41 Q C 1.329 177.401 176.000 0.121 0.000 0.884 41 Q CA 0.810 56.660 55.803 0.077 0.000 0.938 41 Q CB 0.064 28.844 28.738 0.069 0.000 1.098 41 Q HN 0.538 nan 8.270 nan 0.000 0.517 42 G N 2.722 111.607 108.800 0.143 0.000 2.295 42 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.287 42 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.287 42 G C 0.649 175.738 174.900 0.315 0.000 1.055 42 G CA 0.836 46.114 45.100 0.296 0.000 0.922 42 G HN 0.546 nan 8.290 nan 0.000 0.503 43 I N -4.283 116.432 120.570 0.242 0.000 4.327 43 I HA 0.473 4.640 4.170 -0.005 0.000 0.331 43 I C 0.275 176.582 176.117 0.317 0.000 1.348 43 I CA -0.397 61.014 61.300 0.186 0.000 1.152 43 I CB 0.658 38.714 38.000 0.093 0.000 1.151 43 I HN -0.046 nan 8.210 nan 0.000 0.410 44 V N 2.966 123.060 119.914 0.299 0.000 2.427 44 V HA 0.275 4.391 4.120 -0.005 0.000 0.286 44 V C 0.184 176.352 176.094 0.123 0.000 1.034 44 V CA -0.495 61.922 62.300 0.195 0.000 0.893 44 V CB 1.512 33.386 31.823 0.084 0.000 0.982 44 V HN 0.247 nan 8.190 nan 0.000 0.452 45 E N 2.693 122.867 120.200 -0.044 0.000 2.414 45 E HA 0.159 4.506 4.350 -0.005 0.000 0.263 45 E C -0.594 175.872 176.600 -0.222 0.000 1.000 45 E CA -0.307 55.862 56.400 -0.386 0.000 0.914 45 E CB 1.122 30.646 29.700 -0.293 0.000 0.948 45 E HN 0.431 nan 8.360 nan 0.000 0.444 46 V N 5.516 125.278 119.914 -0.253 0.000 2.521 46 V HA 0.057 4.173 4.120 -0.005 0.000 0.286 46 V C -1.943 174.070 176.094 -0.134 0.000 1.034 46 V CA -1.425 60.781 62.300 -0.157 0.000 1.045 46 V CB 0.442 32.183 31.823 -0.136 0.000 0.974 46 V HN 0.596 nan 8.190 nan 0.000 0.480 47 P HA 0.015 nan 4.420 nan 0.000 0.262 47 P C 0.556 177.812 177.300 -0.074 0.000 1.182 47 P CA 0.115 63.167 63.100 -0.080 0.000 0.761 47 P CB 0.399 32.059 31.700 -0.067 0.000 0.795 48 D N 2.358 122.718 120.400 -0.066 0.000 2.172 48 D HA -0.197 4.440 4.640 -0.005 0.000 0.196 48 D C 1.475 177.749 176.300 -0.044 0.000 0.999 48 D CA 1.418 55.384 54.000 -0.056 0.000 0.856 48 D CB -0.197 40.575 40.800 -0.047 0.000 0.934 48 D HN 0.320 nan 8.370 nan 0.000 0.453 49 I N 0.303 120.849 120.570 -0.039 0.000 3.444 49 I HA -0.065 4.101 4.170 -0.005 0.000 0.287 49 I C 1.562 177.662 176.117 -0.030 0.000 1.302 49 I CA 0.578 61.859 61.300 -0.030 0.000 1.368 49 I CB 0.097 38.081 38.000 -0.027 0.000 1.048 49 I HN -0.070 nan 8.210 nan 0.000 0.487 50 L N -0.639 120.560 121.223 -0.039 0.000 2.766 50 L HA 0.170 4.507 4.340 -0.005 0.000 0.242 50 L C 1.792 178.646 176.870 -0.027 0.000 1.136 50 L CA -0.247 54.570 54.840 -0.038 0.000 0.933 50 L CB 0.124 42.146 42.059 -0.062 0.000 1.241 50 L HN 0.088 nan 8.230 nan 0.000 0.522 51 I N 0.522 121.074 120.570 -0.031 0.000 2.286 51 I HA -0.243 3.924 4.170 -0.005 0.000 0.248 51 I C 1.965 178.084 176.117 0.003 0.000 1.115 51 I CA 1.481 62.766 61.300 -0.024 0.000 1.392 51 I CB -0.554 37.422 38.000 -0.039 0.000 1.065 51 I HN 0.305 nan 8.210 nan 0.000 0.418 52 D N 0.887 121.291 120.400 0.006 0.000 2.117 52 D HA -0.169 4.468 4.640 -0.005 0.000 0.198 52 D C 1.712 178.037 176.300 0.042 0.000 0.982 52 D CA 1.162 55.175 54.000 0.021 0.000 0.828 52 D CB -0.202 40.606 40.800 0.014 0.000 0.967 52 D HN 0.284 nan 8.370 nan 0.000 0.464 53 D N 0.375 120.799 120.400 0.040 0.000 2.117 53 D HA -0.122 4.514 4.640 -0.005 0.000 0.197 53 D C 2.039 178.410 176.300 0.117 0.000 0.987 53 D CA 0.400 54.438 54.000 0.064 0.000 0.829 53 D CB -0.324 40.504 40.800 0.047 0.000 0.961 53 D HN 0.172 nan 8.370 nan 0.000 0.460 54 M N -0.266 119.400 119.600 0.111 0.000 2.080 54 M HA -0.200 4.277 4.480 -0.005 0.000 0.260 54 M C 1.649 178.065 176.300 0.193 0.000 1.068 54 M CA 1.331 56.741 55.300 0.183 0.000 1.109 54 M CB 0.035 32.692 32.600 0.094 0.000 1.342 54 M HN -0.054 nan 8.290 nan 0.000 0.405 55 M N 0.029 119.707 119.600 0.130 0.000 2.229 55 M HA -0.152 4.325 4.480 -0.005 0.000 0.264 55 M C 1.469 177.878 176.300 0.183 0.000 1.063 55 M CA 1.394 56.797 55.300 0.171 0.000 1.114 55 M CB -1.602 31.061 32.600 0.105 0.000 1.387 55 M HN 0.228 nan 8.290 nan 0.000 0.420 56 D N 0.885 121.358 120.400 0.121 0.000 2.104 56 D HA -0.092 4.545 4.640 -0.005 0.000 0.194 56 D C 2.051 178.396 176.300 0.075 0.000 0.994 56 D CA 1.840 55.891 54.000 0.086 0.000 0.830 56 D CB -0.173 40.666 40.800 0.065 0.000 0.959 56 D HN 0.322 nan 8.370 nan 0.000 0.452 57 A N 0.351 123.227 122.820 0.094 0.000 1.877 57 A HA -0.173 4.144 4.320 -0.005 0.000 0.216 57 A C 2.147 179.722 177.584 -0.014 0.000 1.186 57 A CA 1.139 53.175 52.037 -0.003 0.000 0.620 57 A CB -1.054 17.906 19.000 -0.068 0.000 0.822 57 A HN 0.254 nan 8.150 nan 0.000 0.443 58 F N 1.000 120.923 119.950 -0.046 0.000 2.095 58 F HA -0.197 4.328 4.527 -0.004 0.000 0.298 58 F C 2.117 177.903 175.800 -0.022 0.000 1.104 58 F CA 2.384 60.367 58.000 -0.028 0.000 1.232 58 F CB -0.339 38.677 39.000 0.028 0.000 0.987 58 F HN 0.367 nan 8.300 nan 0.000 0.475 59 E N -0.667 119.499 120.200 -0.056 0.000 2.216 59 E HA -0.021 4.326 4.350 -0.005 0.000 0.192 59 E C 2.363 178.878 176.600 -0.142 0.000 0.988 59 E CA 0.746 57.054 56.400 -0.152 0.000 0.834 59 E CB -0.506 29.202 29.700 0.012 0.000 0.772 59 E HN 0.541 nan 8.360 nan 0.000 0.479 60 G N 0.334 109.079 108.800 -0.091 0.000 2.623 60 G HA2 -0.152 3.805 3.960 -0.005 0.000 0.214 60 G HA3 -0.152 3.805 3.960 -0.005 0.000 0.214 60 G C 0.525 175.365 174.900 -0.099 0.000 1.138 60 G CA -0.195 44.860 45.100 -0.076 0.000 0.794 60 G HN 0.314 nan 8.290 nan 0.000 0.535 61 C N 2.317 121.531 119.300 -0.143 0.000 2.657 61 C HA 0.354 4.811 4.460 -0.005 0.000 0.404 61 C C -0.197 174.719 174.990 -0.123 0.000 1.369 61 C CA -1.470 57.467 59.018 -0.135 0.000 1.665 61 C CB 0.865 28.506 27.740 -0.166 0.000 2.453 61 C HN 0.244 nan 8.230 nan 0.000 0.599 62 P HA -0.071 nan 4.420 nan 0.000 0.220 62 P C 1.358 178.617 177.300 -0.068 0.000 1.148 62 P CA 1.853 64.911 63.100 -0.070 0.000 0.803 62 P CB -0.034 31.637 31.700 -0.049 0.000 0.782 63 T N -5.740 108.775 114.554 -0.064 0.000 3.086 63 T HA 0.086 4.433 4.350 -0.005 0.000 0.250 63 T C 0.330 174.996 174.700 -0.057 0.000 1.074 63 T CA -0.222 61.848 62.100 -0.049 0.000 0.988 63 T CB -0.820 68.029 68.868 -0.032 0.000 0.988 63 T HN 0.007 nan 8.240 nan 0.000 0.530 64 D N 0.866 121.207 120.400 -0.098 0.000 2.772 64 D HA -0.141 4.496 4.640 -0.005 0.000 0.233 64 D C 0.668 176.939 176.300 -0.049 0.000 1.143 64 D CA 0.872 54.803 54.000 -0.115 0.000 0.700 64 D CB -1.534 39.213 40.800 -0.088 0.000 1.076 64 D HN 0.500 nan 8.370 nan 0.000 0.430 65 S N -0.789 114.881 115.700 -0.050 0.000 2.470 65 S HA 0.034 4.501 4.470 -0.005 0.000 0.225 65 S C 1.067 175.660 174.600 -0.011 0.000 1.006 65 S CA -0.110 58.079 58.200 -0.018 0.000 0.934 65 S CB 0.749 63.938 63.200 -0.018 0.000 0.778 65 S HN 0.307 nan 8.310 nan 0.000 0.517 66 I N 3.373 123.923 120.570 -0.034 0.000 2.416 66 I HA 0.250 4.417 4.170 -0.005 0.000 0.288 66 I C 0.172 176.429 176.117 0.233 0.000 1.051 66 I CA -0.102 61.209 61.300 0.018 0.000 1.375 66 I CB 0.391 38.344 38.000 -0.077 0.000 1.407 66 I HN -0.023 nan 8.210 nan 0.000 0.516 67 K N 5.696 126.212 120.400 0.193 0.000 2.203 67 K HA 0.721 5.037 4.320 -0.005 0.000 0.251 67 K C -0.875 175.900 176.600 0.292 0.000 0.944 67 K CA -0.806 55.661 56.287 0.300 0.000 0.829 67 K CB 2.819 35.398 32.500 0.132 0.000 1.125 67 K HN 0.239 nan 8.250 nan 0.000 0.430 68 V N 0.732 120.798 119.914 0.254 0.000 2.709 68 V HA 0.761 4.878 4.120 -0.005 0.000 0.308 68 V C -0.763 175.406 176.094 0.126 0.000 1.062 68 V CA -0.801 61.565 62.300 0.110 0.000 0.901 68 V CB 1.762 33.347 31.823 -0.396 0.000 1.003 68 V HN 0.972 nan 8.190 nan 0.000 0.425 69 A N 2.721 125.606 122.820 0.107 0.000 2.594 69 A HA 0.765 5.082 4.320 -0.005 0.000 0.291 69 A C -0.337 177.154 177.584 -0.154 0.000 1.105 69 A CA -0.250 51.609 52.037 -0.297 0.000 0.694 69 A CB 1.768 20.174 19.000 -0.990 0.000 1.291 69 A HN 0.838 nan 8.150 nan 0.000 0.410 70 D N -0.245 119.997 120.400 -0.263 0.000 2.342 70 D HA 0.208 4.845 4.640 -0.005 0.000 0.221 70 D C 0.073 176.393 176.300 0.034 0.000 1.101 70 D CA 0.397 54.359 54.000 -0.063 0.000 0.837 70 D CB 0.258 40.994 40.800 -0.107 0.000 0.938 70 D HN 0.542 nan 8.370 nan 0.000 0.508 71 E N -0.144 119.963 120.200 -0.156 0.000 2.393 71 E HA 0.435 4.782 4.350 -0.005 0.000 0.273 71 E C -2.792 173.476 176.600 -0.554 0.000 0.918 71 E CA -2.476 53.778 56.400 -0.243 0.000 0.773 71 E CB 2.153 31.759 29.700 -0.157 0.000 1.275 71 E HN -0.101 nan 8.360 nan 0.000 0.451 72 P HA 0.016 nan 4.420 nan 0.000 0.269 72 P C -0.405 176.794 177.300 -0.168 0.000 1.215 72 P CA 0.224 62.934 63.100 -0.649 0.000 0.780 72 P CB 0.334 31.745 31.700 -0.481 0.000 0.898 73 F N -0.130 119.826 119.950 0.009 0.000 2.664 73 F HA 0.023 4.545 4.527 -0.007 0.000 0.296 73 F C 0.831 176.605 175.800 -0.044 0.000 1.125 73 F CA 0.403 58.432 58.000 0.048 0.000 1.444 73 F CB -0.475 38.587 39.000 0.104 0.000 1.114 73 F HN 0.247 nan 8.300 nan 0.000 0.576 74 D N 0.857 121.333 120.400 0.126 0.000 2.686 74 D HA -0.197 4.440 4.640 -0.005 0.000 0.235 74 D C 1.589 177.929 176.300 0.066 0.000 1.160 74 D CA 1.237 55.270 54.000 0.055 0.000 0.645 74 D CB -1.307 39.492 40.800 -0.002 0.000 1.039 74 D HN 0.595 nan 8.370 nan 0.000 0.423 75 G N -0.064 108.796 108.800 0.101 0.000 2.234 75 G HA2 -0.337 3.620 3.960 -0.005 0.000 0.260 75 G HA3 -0.337 3.620 3.960 -0.005 0.000 0.260 75 G C 0.013 174.949 174.900 0.059 0.000 0.987 75 G CA 0.356 45.495 45.100 0.065 0.000 0.625 75 G HN 0.582 nan 8.290 nan 0.000 0.532 76 D N 0.959 121.413 120.400 0.090 0.000 2.412 76 D HA 0.482 5.119 4.640 -0.005 0.000 0.224 76 D C -0.360 176.023 176.300 0.138 0.000 1.093 76 D CA -2.054 51.988 54.000 0.070 0.000 0.850 76 D CB 1.551 42.362 40.800 0.019 0.000 1.046 76 D HN 0.150 nan 8.370 nan 0.000 0.507 77 P HA -0.067 nan 4.420 nan 0.000 0.225 77 P C 0.190 177.584 177.300 0.156 0.000 1.148 77 P CA 0.597 63.697 63.100 0.001 0.000 0.779 77 P CB 0.490 32.163 31.700 -0.045 0.000 0.780 78 N N -0.137 118.636 118.700 0.122 0.000 2.235 78 N HA 0.026 4.763 4.740 -0.005 0.000 0.209 78 N C 1.542 177.078 175.510 0.044 0.000 1.122 78 N CA -0.065 53.050 53.050 0.109 0.000 0.845 78 N CB 0.140 38.660 38.487 0.057 0.000 1.004 78 N HN 0.263 nan 8.380 nan 0.000 0.499 79 K N 0.805 121.190 120.400 -0.026 0.000 2.127 79 K HA -0.098 4.219 4.320 -0.005 0.000 0.208 79 K C 0.135 176.389 176.600 -0.577 0.000 1.047 79 K CA 1.390 57.441 56.287 -0.393 0.000 0.927 79 K CB -0.054 32.028 32.500 -0.697 0.000 0.716 79 K HN 0.057 nan 8.250 nan 0.000 0.450 80 F N 1.083 121.074 119.950 0.069 0.000 2.837 80 F HA 0.301 4.825 4.527 -0.005 0.000 0.298 80 F C 0.048 175.885 175.800 0.062 0.000 1.161 80 F CA -0.590 57.427 58.000 0.028 0.000 1.353 80 F CB 0.478 39.464 39.000 -0.025 0.000 0.951 80 F HN -0.077 nan 8.300 nan 0.000 0.508 81 E N 0.000 120.288 120.200 0.147 0.000 0.000 81 E HA 0.000 4.347 4.350 -0.005 0.000 0.000 81 E CA 0.000 56.474 56.400 0.123 0.000 0.000 81 E CB 0.000 29.771 29.700 0.119 0.000 0.000 81 E HN 0.000 nan 8.360 nan 0.000 0.000