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 2hkn_1_B DATA FIRST_RESID 26 DATA SEQUENCE PLRVGSRVEV IGKGHRGTVA YVGATLFATG KWVGVILDEA KGKNDGTVQG DATA SEQUENCE RKYFTCDEGH GIFVRQSQIQ VF 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 26 P HA 0.000 nan 4.420 nan 0.000 0.000 26 P C 0.000 177.299 177.300 -0.001 0.000 0.000 26 P CA 0.000 63.099 63.100 -0.001 0.000 0.000 26 P CB 0.000 31.700 31.700 -0.001 0.000 0.000 27 L N 1.099 122.322 121.223 -0.001 0.000 2.477 27 L HA 0.425 4.766 4.340 0.002 0.000 0.272 27 L C 0.398 177.267 176.870 -0.000 0.000 1.157 27 L CA 0.743 55.582 54.840 -0.001 0.000 0.889 27 L CB -0.370 41.689 42.059 -0.001 0.000 1.158 27 L HN 0.428 nan 8.230 nan 0.000 0.473 28 R N 3.239 123.739 120.500 -0.000 0.000 2.711 28 R HA 0.643 4.984 4.340 0.002 0.000 0.284 28 R C -1.082 175.218 176.300 0.001 0.000 0.968 28 R CA -0.927 55.173 56.100 0.000 0.000 0.924 28 R CB 1.573 31.873 30.300 0.000 0.000 1.162 28 R HN 0.520 nan 8.270 nan 0.000 0.465 29 V N 2.759 122.674 119.914 0.001 0.000 2.843 29 V HA 0.208 4.330 4.120 0.002 0.000 0.305 29 V C 1.399 177.494 176.094 0.001 0.000 1.065 29 V CA 1.160 63.461 62.300 0.001 0.000 1.116 29 V CB 1.062 32.886 31.823 0.001 0.000 0.968 29 V HN 1.141 nan 8.190 nan 0.000 0.487 30 G N 3.205 112.005 108.800 0.001 0.000 2.199 30 G HA2 -0.256 3.705 3.960 0.002 0.000 0.254 30 G HA3 -0.256 3.705 3.960 0.002 0.000 0.254 30 G C 0.396 175.297 174.900 0.002 0.000 0.982 30 G CA 0.218 45.319 45.100 0.001 0.000 0.632 30 G HN 0.768 nan 8.290 nan 0.000 0.529 31 S N 1.381 117.082 115.700 0.001 0.000 2.565 31 S HA 0.544 5.015 4.470 0.002 0.000 0.276 31 S C 0.705 175.306 174.600 0.002 0.000 1.326 31 S CA -0.543 57.658 58.200 0.001 0.000 1.045 31 S CB 0.835 64.036 63.200 0.001 0.000 0.918 31 S HN 0.389 nan 8.310 nan 0.000 0.505 32 R N 2.109 122.611 120.500 0.002 0.000 2.298 32 R HA 0.380 4.721 4.340 0.002 0.000 0.310 32 R C -0.137 176.165 176.300 0.002 0.000 1.068 32 R CA -0.218 55.883 56.100 0.002 0.000 0.957 32 R CB 0.264 30.566 30.300 0.003 0.000 1.003 32 R HN 0.515 nan 8.270 nan 0.000 0.454 33 V N -0.777 119.138 119.914 0.003 0.000 3.040 33 V HA 0.534 4.655 4.120 0.002 0.000 0.312 33 V C -0.488 175.608 176.094 0.003 0.000 1.115 33 V CA -1.226 61.075 62.300 0.002 0.000 0.998 33 V CB 2.386 34.209 31.823 0.002 0.000 1.042 33 V HN 0.649 nan 8.190 nan 0.000 0.433 34 E N 1.557 121.758 120.200 0.003 0.000 2.156 34 E HA 0.574 4.925 4.350 0.002 0.000 0.279 34 E C -1.077 175.525 176.600 0.003 0.000 0.965 34 E CA -0.541 55.861 56.400 0.004 0.000 0.789 34 E CB 1.771 31.474 29.700 0.004 0.000 1.098 34 E HN 0.721 nan 8.360 nan 0.000 0.397 35 V N 6.869 126.785 119.914 0.004 0.000 2.368 35 V HA 0.202 4.323 4.120 0.002 0.000 0.266 35 V C 0.573 176.668 176.094 0.003 0.000 1.045 35 V CA -0.452 61.849 62.300 0.003 0.000 0.899 35 V CB 0.207 32.033 31.823 0.004 0.000 1.006 35 V HN 0.755 nan 8.190 nan 0.000 0.470 36 I N 3.973 124.542 120.570 -0.002 0.000 2.752 36 I HA 0.125 4.296 4.170 0.002 0.000 0.287 36 I C 1.476 177.590 176.117 -0.005 0.000 1.188 36 I CA 0.525 61.823 61.300 -0.003 0.000 1.427 36 I CB 0.404 38.398 38.000 -0.009 0.000 1.365 36 I HN 0.719 nan 8.210 nan 0.000 0.585 37 G N 5.216 114.017 108.800 0.001 0.000 2.414 37 G HA2 0.009 3.970 3.960 0.002 0.000 0.236 37 G HA3 0.009 3.970 3.960 0.002 0.000 0.236 37 G C -0.073 174.806 174.900 -0.035 0.000 1.293 37 G CA -0.450 44.652 45.100 0.003 0.000 0.869 37 G HN 0.691 nan 8.290 nan 0.000 0.556 38 K N 1.484 121.845 120.400 -0.065 0.000 2.401 38 K HA 0.282 4.603 4.320 0.002 0.000 0.278 38 K C 1.033 177.461 176.600 -0.287 0.000 1.018 38 K CA -0.026 56.159 56.287 -0.169 0.000 0.981 38 K CB 0.268 32.642 32.500 -0.209 0.000 0.933 38 K HN 0.501 nan 8.250 nan 0.000 0.477 39 G N 2.897 111.554 108.800 -0.238 0.000 2.483 39 G HA2 0.121 4.082 3.960 0.002 0.000 0.248 39 G HA3 0.121 4.082 3.960 0.002 0.000 0.248 39 G C -1.093 173.592 174.900 -0.358 0.000 1.248 39 G CA -0.261 44.721 45.100 -0.195 0.000 0.838 39 G HN 0.749 nan 8.290 nan 0.000 0.566 40 H N 0.250 119.341 119.070 0.035 0.000 2.589 40 H HA 0.371 4.928 4.556 0.001 0.000 0.351 40 H C 0.258 175.631 175.328 0.074 0.000 1.074 40 H CA -0.773 55.304 56.048 0.048 0.000 1.203 40 H CB 1.732 31.511 29.762 0.029 0.000 1.558 40 H HN 0.422 nan 8.280 nan 0.000 0.522 41 R N 1.759 122.394 120.500 0.224 0.000 2.594 41 R HA 0.519 4.861 4.340 0.002 0.000 0.272 41 R C 0.118 176.521 176.300 0.173 0.000 1.074 41 R CA 0.127 56.362 56.100 0.225 0.000 1.105 41 R CB 0.806 31.227 30.300 0.202 0.000 1.008 41 R HN 0.852 nan 8.270 nan 0.000 0.472 42 G N -0.067 108.831 108.800 0.164 0.000 2.490 42 G HA2 0.288 4.249 3.960 0.002 0.000 0.308 42 G HA3 0.288 4.249 3.960 0.002 0.000 0.308 42 G C -1.490 173.459 174.900 0.082 0.000 1.286 42 G CA -0.500 44.662 45.100 0.104 0.000 0.825 42 G HN 0.410 nan 8.290 nan 0.000 0.479 43 T N 0.572 115.143 114.554 0.028 0.000 2.841 43 T HA 0.509 4.860 4.350 0.002 0.000 0.285 43 T C -0.034 174.623 174.700 -0.072 0.000 0.991 43 T CA -0.303 61.796 62.100 -0.002 0.000 0.966 43 T CB 1.683 70.550 68.868 -0.002 0.000 0.962 43 T HN 0.537 nan 8.240 nan 0.000 0.438 44 V N 2.936 122.812 119.914 -0.065 0.000 2.540 44 V HA 0.335 4.456 4.120 0.002 0.000 0.297 44 V C 1.112 177.107 176.094 -0.165 0.000 1.024 44 V CA 0.439 62.668 62.300 -0.118 0.000 1.105 44 V CB 0.652 32.439 31.823 -0.061 0.000 0.938 44 V HN 1.155 nan 8.190 nan 0.000 0.482 45 A N 4.515 127.141 122.820 -0.323 0.000 2.312 45 A HA 0.416 4.737 4.320 0.002 0.000 0.215 45 A C 0.082 177.610 177.584 -0.094 0.000 1.256 45 A CA 0.132 51.972 52.037 -0.329 0.000 0.966 45 A CB 0.443 18.995 19.000 -0.747 0.000 1.053 45 A HN 0.805 nan 8.150 nan 0.000 0.510 46 Y N -0.992 119.180 120.300 -0.214 0.000 2.480 46 Y HA 0.509 5.060 4.550 0.002 0.000 0.329 46 Y C -1.913 174.047 175.900 0.100 0.000 1.127 46 Y CA -0.973 57.167 58.100 0.066 0.000 1.037 46 Y CB 1.719 40.372 38.460 0.322 0.000 1.320 46 Y HN -0.055 nan 8.280 nan 0.000 0.446 47 V N 5.402 125.009 119.914 -0.513 0.000 2.577 47 V HA 0.982 5.103 4.120 0.002 0.000 0.303 47 V C -0.012 175.789 176.094 -0.489 0.000 1.042 47 V CA 0.110 62.233 62.300 -0.295 0.000 0.872 47 V CB 1.051 32.792 31.823 -0.135 0.000 0.998 47 V HN 1.232 nan 8.190 nan 0.000 0.423 48 G N 2.882 111.608 108.800 -0.123 0.000 2.352 48 G HA2 0.607 4.568 3.960 0.002 0.000 0.283 48 G HA3 0.607 4.568 3.960 0.002 0.000 0.283 48 G C -0.678 174.393 174.900 0.285 0.000 1.308 48 G CA -0.074 45.035 45.100 0.014 0.000 0.892 48 G HN 1.202 nan 8.290 nan 0.000 0.504 49 A N -0.590 122.373 122.820 0.238 0.000 2.366 49 A HA 0.831 5.152 4.320 0.002 0.000 0.249 49 A C 0.958 178.679 177.584 0.228 0.000 1.084 49 A CA 1.222 53.387 52.037 0.213 0.000 0.794 49 A CB 0.229 19.303 19.000 0.124 0.000 1.034 49 A HN 2.289 nan 8.150 nan 0.000 0.491 50 T N -1.523 113.006 114.554 -0.042 0.000 2.831 50 T HA 0.589 4.940 4.350 0.002 0.000 0.287 50 T C 0.475 174.990 174.700 -0.309 0.000 1.070 50 T CA -0.673 61.196 62.100 -0.385 0.000 1.010 50 T CB 0.761 68.682 68.868 -1.578 0.000 1.264 50 T HN 0.327 nan 8.240 nan 0.000 0.532 51 L N 0.006 121.099 121.223 -0.217 0.000 2.554 51 L HA 0.284 4.625 4.340 0.002 0.000 0.225 51 L C 1.793 178.592 176.870 -0.117 0.000 1.104 51 L CA 0.198 54.985 54.840 -0.087 0.000 0.866 51 L CB -0.324 41.763 42.059 0.047 0.000 1.047 51 L HN 0.769 nan 8.230 nan 0.000 0.468 52 F N -0.743 119.108 119.950 -0.164 0.000 2.664 52 F HA 0.586 5.114 4.527 0.002 0.000 0.296 52 F C 0.737 176.439 175.800 -0.163 0.000 1.125 52 F CA -0.251 57.627 58.000 -0.204 0.000 1.444 52 F CB -0.203 38.592 39.000 -0.342 0.000 1.114 52 F HN -0.101 nan 8.300 nan 0.000 0.576 53 A N 0.345 122.964 122.820 -0.334 0.000 2.610 53 A HA 0.586 4.907 4.320 0.002 0.000 0.291 53 A C -0.175 177.475 177.584 0.110 0.000 1.086 53 A CA -0.273 51.783 52.037 0.032 0.000 0.677 53 A CB 0.265 19.449 19.000 0.307 0.000 1.278 53 A HN 0.268 nan 8.150 nan 0.000 0.414 54 T N -0.915 113.748 114.554 0.183 0.000 2.788 54 T HA 0.708 5.059 4.350 0.002 0.000 0.280 54 T C 0.932 175.695 174.700 0.105 0.000 0.984 54 T CA 0.651 62.821 62.100 0.116 0.000 0.972 54 T CB 0.861 69.763 68.868 0.057 0.000 1.039 54 T HN 2.737 nan 8.240 nan 0.000 0.530 55 G N 0.345 109.141 108.800 -0.006 0.000 2.741 55 G HA2 -0.146 3.816 3.960 0.002 0.000 0.222 55 G HA3 -0.146 3.816 3.960 0.002 0.000 0.222 55 G C -0.580 174.210 174.900 -0.184 0.000 1.364 55 G CA -0.070 44.952 45.100 -0.131 0.000 0.866 55 G HN 1.010 nan 8.290 nan 0.000 0.555 56 K N -0.666 119.562 120.400 -0.285 0.000 2.156 56 K HA 0.591 4.912 4.320 0.002 0.000 0.271 56 K C -0.874 175.508 176.600 -0.364 0.000 0.995 56 K CA -0.837 55.343 56.287 -0.179 0.000 0.890 56 K CB 0.801 33.237 32.500 -0.107 0.000 1.073 56 K HN 0.498 nan 8.250 nan 0.000 0.454 57 W N 2.317 123.677 121.300 0.100 0.000 2.781 57 W HA 0.441 5.102 4.660 0.001 0.000 0.345 57 W C -1.126 175.557 176.519 0.272 0.000 1.085 57 W CA -0.877 56.593 57.345 0.208 0.000 1.198 57 W CB 1.969 31.580 29.460 0.251 0.000 1.423 57 W HN 0.095 nan 8.180 nan 0.000 0.532 58 V N 2.427 122.671 119.914 0.550 0.000 2.378 58 V HA 0.636 4.758 4.120 0.002 0.000 0.288 58 V C 0.293 176.564 176.094 0.296 0.000 1.016 58 V CA -0.868 61.635 62.300 0.338 0.000 0.840 58 V CB 0.956 32.868 31.823 0.150 0.000 0.994 58 V HN 0.688 nan 8.190 nan 0.000 0.431 59 G N 3.723 112.615 108.800 0.154 0.000 2.339 59 G HA2 0.562 4.523 3.960 0.002 0.000 0.287 59 G HA3 0.562 4.523 3.960 0.002 0.000 0.287 59 G C -0.788 173.763 174.900 -0.582 0.000 1.163 59 G CA -0.239 44.588 45.100 -0.455 0.000 0.872 59 G HN 0.547 nan 8.290 nan 0.000 0.464 60 V N 3.730 123.354 119.914 -0.482 0.000 2.604 60 V HA 0.370 4.491 4.120 0.002 0.000 0.305 60 V C -0.039 175.905 176.094 -0.250 0.000 1.043 60 V CA -0.705 61.403 62.300 -0.320 0.000 0.888 60 V CB 2.014 33.777 31.823 -0.099 0.000 0.995 60 V HN 0.669 nan 8.190 nan 0.000 0.429 61 I N 5.275 125.731 120.570 -0.191 0.000 2.291 61 I HA 0.277 4.448 4.170 0.002 0.000 0.292 61 I C -0.067 176.091 176.117 0.069 0.000 1.064 61 I CA -0.016 61.293 61.300 0.015 0.000 1.269 61 I CB 0.560 38.580 38.000 0.034 0.000 1.418 61 I HN 0.375 nan 8.210 nan 0.000 0.485 62 L N 5.939 127.229 121.223 0.113 0.000 2.439 62 L HA 0.122 4.463 4.340 0.002 0.000 0.269 62 L C 1.128 178.123 176.870 0.209 0.000 1.179 62 L CA -0.272 54.633 54.840 0.108 0.000 0.828 62 L CB 0.577 42.650 42.059 0.023 0.000 1.106 62 L HN 0.547 nan 8.230 nan 0.000 0.467 63 D N 0.788 121.282 120.400 0.156 0.000 2.117 63 D HA -0.089 4.552 4.640 0.002 0.000 0.197 63 D C 0.420 176.844 176.300 0.206 0.000 0.987 63 D CA 1.353 55.456 54.000 0.173 0.000 0.829 63 D CB 0.177 41.044 40.800 0.112 0.000 0.961 63 D HN 0.539 nan 8.370 nan 0.000 0.460 64 E N -0.323 119.903 120.200 0.044 0.000 2.283 64 E HA 0.503 4.854 4.350 0.002 0.000 0.271 64 E C -0.396 175.930 176.600 -0.457 0.000 1.031 64 E CA -0.542 55.791 56.400 -0.112 0.000 0.868 64 E CB 1.451 31.096 29.700 -0.091 0.000 1.094 64 E HN -0.030 nan 8.360 nan 0.000 0.401 65 A N 3.362 125.814 122.820 -0.613 0.000 3.051 65 A HA 0.015 4.336 4.320 0.002 0.000 0.257 65 A C 0.245 177.603 177.584 -0.376 0.000 1.785 65 A CA 0.150 51.743 52.037 -0.740 0.000 1.420 65 A CB -0.264 18.457 19.000 -0.465 0.000 1.063 65 A HN 0.319 nan 8.150 nan 0.000 0.630 66 K N 0.635 120.823 120.400 -0.354 0.000 2.455 66 K HA 0.175 4.496 4.320 0.002 0.000 0.206 66 K C 0.904 177.386 176.600 -0.197 0.000 1.027 66 K CA 0.491 56.596 56.287 -0.303 0.000 1.113 66 K CB 0.891 33.060 32.500 -0.553 0.000 0.850 66 K HN 0.566 nan 8.250 nan 0.000 0.503 67 G N 0.505 109.213 108.800 -0.154 0.000 2.702 67 G HA2 0.280 4.241 3.960 0.002 0.000 0.254 67 G HA3 0.280 4.241 3.960 0.002 0.000 0.254 67 G C 0.340 175.210 174.900 -0.051 0.000 1.380 67 G CA -0.301 44.758 45.100 -0.068 0.000 1.042 67 G HN 0.006 nan 8.290 nan 0.000 0.557 68 K N -0.869 119.517 120.400 -0.024 0.000 2.450 68 K HA 0.180 4.502 4.320 0.002 0.000 0.206 68 K C -0.095 176.483 176.600 -0.037 0.000 1.148 68 K CA 0.083 56.350 56.287 -0.034 0.000 1.014 68 K CB 0.625 33.102 32.500 -0.038 0.000 0.966 68 K HN 0.621 nan 8.250 nan 0.000 0.566 69 N N -0.552 118.135 118.700 -0.022 0.000 3.344 69 N HA 0.054 4.795 4.740 0.002 0.000 0.296 69 N C -1.077 174.411 175.510 -0.037 0.000 1.571 69 N CA -0.712 52.313 53.050 -0.042 0.000 0.844 69 N CB 0.450 38.903 38.487 -0.056 0.000 1.718 69 N HN -0.178 nan 8.380 nan 0.000 0.589 70 D N -2.724 117.623 120.400 -0.089 0.000 2.538 70 D HA 0.279 4.920 4.640 0.002 0.000 0.231 70 D C 0.943 177.073 176.300 -0.282 0.000 1.229 70 D CA 0.130 54.072 54.000 -0.097 0.000 0.828 70 D CB -0.337 40.428 40.800 -0.058 0.000 1.035 70 D HN 1.049 nan 8.370 nan 0.000 0.495 71 G N -0.321 108.136 108.800 -0.573 0.000 2.234 71 G HA2 -0.229 3.732 3.960 0.002 0.000 0.235 71 G HA3 -0.229 3.732 3.960 0.002 0.000 0.235 71 G C 0.321 174.922 174.900 -0.498 0.000 0.997 71 G CA 0.224 44.537 45.100 -1.313 0.000 0.623 71 G HN 0.453 nan 8.290 nan 0.000 0.514 72 T N 0.965 115.391 114.554 -0.213 0.000 2.794 72 T HA 0.615 4.966 4.350 0.002 0.000 0.280 72 T C -0.338 174.358 174.700 -0.006 0.000 0.987 72 T CA -0.232 61.831 62.100 -0.062 0.000 0.993 72 T CB 2.522 71.338 68.868 -0.086 0.000 0.939 72 T HN 0.599 nan 8.240 nan 0.000 0.449 73 V N 4.391 124.354 119.914 0.083 0.000 2.525 73 V HA 0.357 4.478 4.120 0.002 0.000 0.299 73 V C 0.052 176.163 176.094 0.028 0.000 1.034 73 V CA -0.875 61.412 62.300 -0.022 0.000 0.863 73 V CB 1.485 33.157 31.823 -0.252 0.000 0.999 73 V HN 1.026 nan 8.190 nan 0.000 0.423 74 Q N 3.248 123.030 119.800 -0.030 0.000 2.468 74 Q HA -0.259 4.082 4.340 0.002 0.000 0.289 74 Q C 1.268 177.260 176.000 -0.013 0.000 1.299 74 Q CA 0.915 56.709 55.803 -0.014 0.000 0.838 74 Q CB -1.419 27.325 28.738 0.009 0.000 1.195 74 Q HN 1.670 nan 8.270 nan 0.000 0.456 75 G N -0.410 108.372 108.800 -0.031 0.000 2.212 75 G HA2 -0.392 3.569 3.960 0.002 0.000 0.266 75 G HA3 -0.392 3.569 3.960 0.002 0.000 0.266 75 G C 0.142 174.997 174.900 -0.076 0.000 0.978 75 G CA 0.503 45.576 45.100 -0.046 0.000 0.632 75 G HN 0.340 nan 8.290 nan 0.000 0.537 76 R N 0.923 121.369 120.500 -0.089 0.000 2.265 76 R HA 0.551 4.892 4.340 0.002 0.000 0.319 76 R C 0.331 176.430 176.300 -0.335 0.000 1.006 76 R CA -0.491 55.465 56.100 -0.240 0.000 0.880 76 R CB 0.586 30.694 30.300 -0.321 0.000 1.077 76 R HN 0.201 nan 8.270 nan 0.000 0.454 77 K N 4.329 124.525 120.400 -0.340 0.000 2.267 77 K HA 0.075 4.396 4.320 0.002 0.000 0.282 77 K C -0.405 175.973 176.600 -0.369 0.000 1.078 77 K CA -0.138 55.995 56.287 -0.257 0.000 0.903 77 K CB 0.529 32.947 32.500 -0.136 0.000 1.111 77 K HN 0.643 nan 8.250 nan 0.000 0.475 78 Y N 4.149 124.406 120.300 -0.072 0.000 2.436 78 Y HA 0.086 4.637 4.550 0.002 0.000 0.288 78 Y C 0.296 176.358 175.900 0.271 0.000 1.112 78 Y CA 0.185 58.272 58.100 -0.022 0.000 1.220 78 Y CB 0.293 38.722 38.460 -0.051 0.000 1.073 78 Y HN 0.601 nan 8.280 nan 0.000 0.552 79 F N -3.809 116.259 119.950 0.196 0.000 3.052 79 F HA 0.718 5.246 4.527 0.001 0.000 0.323 79 F C -1.087 174.763 175.800 0.083 0.000 1.178 79 F CA -1.667 56.415 58.000 0.137 0.000 0.892 79 F CB 1.062 40.145 39.000 0.138 0.000 1.416 79 F HN -0.499 nan 8.300 nan 0.000 0.488 80 T N 1.286 115.992 114.554 0.254 0.000 2.841 80 T HA 0.665 5.016 4.350 0.002 0.000 0.285 80 T C -0.932 173.871 174.700 0.172 0.000 0.991 80 T CA -0.436 61.721 62.100 0.095 0.000 0.966 80 T CB 0.956 69.867 68.868 0.071 0.000 0.962 80 T HN 1.179 nan 8.240 nan 0.000 0.438 81 C N 0.816 120.168 119.300 0.086 0.000 3.314 81 C HA 0.706 5.167 4.460 0.002 0.000 0.344 81 C C -1.226 173.779 174.990 0.024 0.000 1.461 81 C CA -1.146 57.924 59.018 0.086 0.000 1.249 81 C CB 0.858 28.713 27.740 0.192 0.000 1.632 81 C HN 0.643 nan 8.230 nan 0.000 0.452 82 D N 1.542 121.933 120.400 -0.015 0.000 2.382 82 D HA 0.363 5.004 4.640 0.002 0.000 0.245 82 D C 0.058 176.417 176.300 0.097 0.000 1.120 82 D CA 0.608 54.607 54.000 -0.003 0.000 0.890 82 D CB 0.893 41.633 40.800 -0.100 0.000 1.201 82 D HN 0.724 nan 8.370 nan 0.000 0.433 83 E N 0.061 120.303 120.200 0.071 0.000 2.502 83 E HA 0.229 4.580 4.350 0.002 0.000 0.261 83 E C 1.158 177.826 176.600 0.113 0.000 0.974 83 E CA 0.994 57.432 56.400 0.063 0.000 0.936 83 E CB 0.189 29.904 29.700 0.025 0.000 0.926 83 E HN 0.606 nan 8.360 nan 0.000 0.459 84 G N 4.181 113.014 108.800 0.056 0.000 2.225 84 G HA2 -0.313 3.648 3.960 0.002 0.000 0.254 84 G HA3 -0.313 3.648 3.960 0.002 0.000 0.254 84 G C 0.902 175.758 174.900 -0.073 0.000 0.988 84 G CA 0.479 45.571 45.100 -0.013 0.000 0.625 84 G HN 0.709 nan 8.290 nan 0.000 0.527 85 H N 0.605 119.677 119.070 0.005 0.000 2.639 85 H HA 0.284 4.841 4.556 0.002 0.000 0.267 85 H C 1.885 177.247 175.328 0.056 0.000 0.958 85 H CA 0.685 56.746 56.048 0.021 0.000 1.221 85 H CB 0.716 30.498 29.762 0.035 0.000 1.446 85 H HN 0.467 nan 8.280 nan 0.000 0.512 86 G N 1.259 110.172 108.800 0.188 0.000 2.372 86 G HA2 0.471 4.432 3.960 0.002 0.000 0.283 86 G HA3 0.471 4.432 3.960 0.002 0.000 0.283 86 G C -0.782 174.182 174.900 0.107 0.000 1.177 86 G CA -0.257 44.983 45.100 0.234 0.000 0.842 86 G HN 0.187 nan 8.290 nan 0.000 0.503 87 I N 0.551 121.167 120.570 0.077 0.000 2.802 87 I HA 0.597 4.768 4.170 0.002 0.000 0.298 87 I C -1.480 174.585 176.117 -0.086 0.000 1.176 87 I CA -1.174 60.138 61.300 0.021 0.000 1.025 87 I CB 2.214 40.240 38.000 0.043 0.000 1.243 87 I HN 0.359 nan 8.210 nan 0.000 0.424 88 F N 6.615 126.635 119.950 0.117 0.000 2.444 88 F HA 0.642 5.170 4.527 0.002 0.000 0.342 88 F C -0.047 175.969 175.800 0.359 0.000 1.121 88 F CA -0.491 57.639 58.000 0.218 0.000 0.997 88 F CB 1.874 40.896 39.000 0.038 0.000 1.130 88 F HN 0.188 nan 8.300 nan 0.000 0.454 89 V N 0.671 120.962 119.914 0.629 0.000 3.102 89 V HA 0.700 4.821 4.120 0.002 0.000 0.312 89 V C -0.455 175.880 176.094 0.400 0.000 1.135 89 V CA -1.351 61.260 62.300 0.518 0.000 1.022 89 V CB 1.826 33.800 31.823 0.250 0.000 1.056 89 V HN 0.533 nan 8.190 nan 0.000 0.436 90 R N 1.187 121.755 120.500 0.112 0.000 2.539 90 R HA 0.247 4.588 4.340 0.002 0.000 0.275 90 R C 1.155 177.438 176.300 -0.028 0.000 1.077 90 R CA 0.162 56.193 56.100 -0.115 0.000 1.097 90 R CB 0.413 30.592 30.300 -0.201 0.000 1.018 90 R HN 1.048 nan 8.270 nan 0.000 0.483 91 Q N 1.466 121.231 119.800 -0.059 0.000 2.234 91 Q HA -0.173 4.168 4.340 0.002 0.000 0.206 91 Q C 1.179 177.156 176.000 -0.038 0.000 0.980 91 Q CA 2.130 57.913 55.803 -0.033 0.000 0.869 91 Q CB 0.121 28.832 28.738 -0.044 0.000 0.912 91 Q HN 0.736 nan 8.270 nan 0.000 0.436 92 S N -0.654 115.015 115.700 -0.052 0.000 2.500 92 S HA -0.149 4.322 4.470 0.002 0.000 0.239 92 S C 1.413 175.996 174.600 -0.029 0.000 0.989 92 S CA 0.979 59.153 58.200 -0.044 0.000 0.951 92 S CB -0.049 63.121 63.200 -0.050 0.000 0.759 92 S HN 0.504 nan 8.310 nan 0.000 0.523 93 Q N 0.036 119.828 119.800 -0.013 0.000 2.360 93 Q HA 0.333 4.674 4.340 0.002 0.000 0.202 93 Q C -0.245 175.749 176.000 -0.010 0.000 0.915 93 Q CA 0.140 55.945 55.803 0.002 0.000 0.943 93 Q CB 0.281 29.042 28.738 0.039 0.000 1.064 93 Q HN 0.527 nan 8.270 nan 0.000 0.511 94 I N 1.656 122.210 120.570 -0.027 0.000 2.412 94 I HA 0.217 4.388 4.170 0.002 0.000 0.296 94 I C -0.206 175.858 176.117 -0.088 0.000 0.987 94 I CA -0.411 60.860 61.300 -0.048 0.000 1.180 94 I CB 1.672 39.652 38.000 -0.033 0.000 1.340 94 I HN 0.059 nan 8.210 nan 0.000 0.455 95 Q N 4.722 124.434 119.800 -0.147 0.000 2.316 95 Q HA 0.582 4.923 4.340 0.002 0.000 0.264 95 Q C -0.898 174.917 176.000 -0.309 0.000 0.987 95 Q CA -0.763 54.911 55.803 -0.216 0.000 0.852 95 Q CB 2.920 31.497 28.738 -0.268 0.000 1.287 95 Q HN 0.368 nan 8.270 nan 0.000 0.448 96 V N 2.702 122.473 119.914 -0.238 0.000 2.539 96 V HA 0.355 4.476 4.120 0.002 0.000 0.292 96 V C -0.121 175.832 176.094 -0.235 0.000 1.045 96 V CA -0.515 61.668 62.300 -0.194 0.000 0.945 96 V CB 0.477 32.259 31.823 -0.069 0.000 0.993 96 V HN 0.587 nan 8.190 nan 0.000 0.464 97 F N 0.000 119.947 119.950 -0.005 0.000 2.286 97 F HA 0.000 4.528 4.527 0.001 0.000 0.279 97 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 97 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 97 F HN 0.000 nan 8.300 nan 0.000 0.574