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 2j56_1_B DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFMRG DATA SEQUENCE KVVVE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.250 176.300 -0.083 0.000 2.045 1 D CA 0.000 53.963 54.000 -0.062 0.000 0.868 1 D CB 0.000 40.748 40.800 -0.086 0.000 0.688 2 K N -0.620 119.693 120.400 -0.144 0.000 2.358 2 K HA 0.668 4.988 4.320 -0.000 0.000 0.200 2 K C -0.384 176.043 176.600 -0.288 0.000 1.030 2 K CA 0.484 56.662 56.287 -0.183 0.000 1.097 2 K CB 1.384 33.734 32.500 -0.249 0.000 0.862 2 K HN 0.493 nan 8.250 nan 0.000 0.534 3 A N 0.580 123.195 122.820 -0.342 0.000 2.594 3 A HA 0.529 4.849 4.320 -0.000 0.000 0.295 3 A C -0.706 176.676 177.584 -0.336 0.000 1.071 3 A CA -0.776 50.975 52.037 -0.476 0.000 0.685 3 A CB 1.182 19.678 19.000 -0.839 0.000 1.285 3 A HN 0.075 nan 8.150 nan 0.000 0.405 4 T N -1.016 113.351 114.554 -0.313 0.000 2.940 4 T HA 0.751 5.100 4.350 -0.000 0.000 0.288 4 T C -0.426 174.122 174.700 -0.253 0.000 1.033 4 T CA -0.515 61.448 62.100 -0.229 0.000 1.033 4 T CB 0.921 69.694 68.868 -0.159 0.000 1.079 4 T HN 0.494 nan 8.240 nan 0.000 0.496 5 I N 3.303 123.761 120.570 -0.186 0.000 2.307 5 I HA 0.277 4.447 4.170 -0.000 0.000 0.289 5 I C -1.482 174.551 176.117 -0.140 0.000 1.021 5 I CA -2.248 58.945 61.300 -0.177 0.000 1.224 5 I CB 1.635 39.583 38.000 -0.086 0.000 1.376 5 I HN 0.571 nan 8.210 nan 0.000 0.470 6 P HA -0.078 nan 4.420 nan 0.000 0.216 6 P C 0.238 177.482 177.300 -0.094 0.000 1.153 6 P CA 0.856 63.877 63.100 -0.132 0.000 0.848 6 P CB 0.299 31.908 31.700 -0.151 0.000 0.787 7 S N -1.450 114.220 115.700 -0.050 0.000 2.614 7 S HA 0.252 4.722 4.470 -0.000 0.000 0.288 7 S C 0.729 175.431 174.600 0.170 0.000 1.137 7 S CA -0.610 57.621 58.200 0.052 0.000 0.992 7 S CB 1.464 64.733 63.200 0.115 0.000 1.026 7 S HN -0.094 nan 8.310 nan 0.000 0.486 8 E N 3.711 123.995 120.200 0.140 0.000 2.085 8 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 8 E C 0.701 177.436 176.600 0.225 0.000 0.994 8 E CA 1.765 58.261 56.400 0.162 0.000 0.801 8 E CB -0.012 29.735 29.700 0.078 0.000 0.743 8 E HN 0.641 nan 8.360 nan 0.000 0.453 9 S N -0.851 114.979 115.700 0.216 0.000 2.664 9 S HA 0.643 5.113 4.470 -0.000 0.000 0.304 9 S C -2.698 172.068 174.600 0.277 0.000 1.099 9 S CA -1.818 56.485 58.200 0.171 0.000 1.003 9 S CB 1.662 64.924 63.200 0.103 0.000 1.092 9 S HN -0.115 nan 8.310 nan 0.000 0.525 10 P HA 0.349 nan 4.420 nan 0.000 0.270 10 P C -0.776 176.613 177.300 0.149 0.000 1.223 10 P CA -0.239 62.908 63.100 0.078 0.000 0.785 10 P CB 0.058 31.742 31.700 -0.026 0.000 0.923 11 F N -1.303 118.713 119.950 0.110 0.000 2.706 11 F HA 0.838 5.364 4.527 -0.000 0.000 0.328 11 F C -0.644 175.199 175.800 0.071 0.000 1.123 11 F CA -2.042 56.002 58.000 0.075 0.000 0.978 11 F CB 0.349 39.387 39.000 0.063 0.000 1.404 11 F HN 0.250 nan 8.300 nan 0.000 0.497 12 A N 0.562 123.557 122.820 0.292 0.000 2.401 12 A HA 0.576 4.896 4.320 -0.000 0.000 0.259 12 A C 1.236 178.927 177.584 0.180 0.000 1.103 12 A CA -0.028 52.105 52.037 0.159 0.000 0.789 12 A CB 0.114 19.198 19.000 0.140 0.000 1.035 12 A HN 1.462 nan 8.150 nan 0.000 0.491 13 A N 2.746 125.611 122.820 0.075 0.000 1.958 13 A HA -0.018 4.301 4.320 -0.000 0.000 0.221 13 A C 2.305 179.964 177.584 0.125 0.000 1.178 13 A CA 2.567 54.654 52.037 0.083 0.000 0.642 13 A CB -0.924 18.108 19.000 0.054 0.000 0.816 13 A HN 1.790 nan 8.150 nan 0.000 0.453 14 A N -0.881 122.005 122.820 0.110 0.000 2.070 14 A HA -0.068 4.251 4.320 -0.000 0.000 0.220 14 A C 1.702 179.351 177.584 0.109 0.000 1.159 14 A CA 1.776 53.869 52.037 0.094 0.000 0.656 14 A CB -0.328 18.715 19.000 0.072 0.000 0.800 14 A HN 0.419 nan 8.150 nan 0.000 0.453 15 E N -0.394 119.905 120.200 0.166 0.000 2.511 15 E HA 0.103 4.453 4.350 -0.000 0.000 0.196 15 E C 0.110 176.789 176.600 0.132 0.000 1.066 15 E CA -0.044 56.439 56.400 0.137 0.000 0.871 15 E CB -0.271 29.515 29.700 0.143 0.000 0.863 15 E HN 0.324 nan 8.360 nan 0.000 0.520 16 V N 1.639 121.671 119.914 0.195 0.000 2.555 16 V HA 0.278 4.398 4.120 -0.000 0.000 0.286 16 V C 0.661 176.802 176.094 0.078 0.000 1.044 16 V CA -0.704 61.697 62.300 0.168 0.000 1.026 16 V CB 0.817 32.756 31.823 0.194 0.000 0.981 16 V HN 0.183 nan 8.190 nan 0.000 0.480 17 A N 3.213 126.058 122.820 0.043 0.000 2.531 17 A HA 0.053 4.373 4.320 -0.000 0.000 0.236 17 A C 1.311 178.909 177.584 0.024 0.000 1.062 17 A CA 0.076 52.125 52.037 0.020 0.000 0.760 17 A CB -0.174 18.828 19.000 0.002 0.000 0.995 17 A HN 0.982 nan 8.150 nan 0.000 0.501 18 D N 1.946 122.357 120.400 0.018 0.000 2.133 18 D HA -0.094 4.546 4.640 -0.000 0.000 0.192 18 D C 1.241 177.549 176.300 0.013 0.000 1.001 18 D CA 2.102 56.112 54.000 0.017 0.000 0.844 18 D CB -0.115 40.693 40.800 0.013 0.000 0.944 18 D HN 0.693 nan 8.370 nan 0.000 0.447 19 G N -0.693 108.112 108.800 0.007 0.000 2.571 19 G HA2 0.576 4.536 3.960 -0.000 0.000 0.327 19 G HA3 0.576 4.536 3.960 -0.000 0.000 0.327 19 G C -0.869 174.032 174.900 0.002 0.000 1.008 19 G CA 0.190 45.292 45.100 0.003 0.000 1.136 19 G HN 0.334 nan 8.290 nan 0.000 0.444 20 A N 2.608 125.429 122.820 0.003 0.000 2.469 20 A HA 0.763 5.083 4.320 -0.000 0.000 0.299 20 A C -0.346 177.228 177.584 -0.017 0.000 1.098 20 A CA -0.808 51.228 52.037 -0.002 0.000 0.737 20 A CB 1.201 20.210 19.000 0.015 0.000 1.312 20 A HN 0.589 nan 8.150 nan 0.000 0.414 21 I N 1.730 122.279 120.570 -0.036 0.000 2.363 21 I HA 0.288 4.458 4.170 -0.000 0.000 0.292 21 I C -0.650 175.397 176.117 -0.117 0.000 1.075 21 I CA -0.094 61.166 61.300 -0.067 0.000 1.333 21 I CB 0.652 38.608 38.000 -0.074 0.000 1.415 21 I HN 0.226 nan 8.210 nan 0.000 0.502 22 V N 7.470 127.325 119.914 -0.098 0.000 2.555 22 V HA 0.378 4.498 4.120 -0.000 0.000 0.302 22 V C -0.049 175.965 176.094 -0.133 0.000 1.038 22 V CA -0.699 61.536 62.300 -0.109 0.000 0.887 22 V CB 2.322 34.128 31.823 -0.028 0.000 0.991 22 V HN 0.351 nan 8.190 nan 0.000 0.434 23 V N 3.734 123.524 119.914 -0.207 0.000 2.326 23 V HA 0.364 4.484 4.120 -0.000 0.000 0.281 23 V C -0.307 175.839 176.094 0.088 0.000 1.015 23 V CA -0.728 61.512 62.300 -0.101 0.000 0.823 23 V CB 1.348 33.002 31.823 -0.282 0.000 1.009 23 V HN 0.820 nan 8.190 nan 0.000 0.436 24 D N 4.040 124.508 120.400 0.112 0.000 2.362 24 D HA 0.453 5.093 4.640 -0.000 0.000 0.242 24 D C -0.157 176.267 176.300 0.206 0.000 1.132 24 D CA 0.337 54.422 54.000 0.142 0.000 0.907 24 D CB 1.379 42.238 40.800 0.097 0.000 1.195 24 D HN 0.374 nan 8.370 nan 0.000 0.429 25 I N 0.769 121.447 120.570 0.179 0.000 2.447 25 I HA 0.636 4.805 4.170 -0.000 0.000 0.287 25 I C -0.410 175.736 176.117 0.049 0.000 1.023 25 I CA -0.656 60.709 61.300 0.108 0.000 1.083 25 I CB 1.759 39.820 38.000 0.102 0.000 1.245 25 I HN 0.306 nan 8.210 nan 0.000 0.434 26 A N 4.906 127.724 122.820 -0.005 0.000 2.594 26 A HA 0.592 4.912 4.320 -0.000 0.000 0.296 26 A C -0.411 177.178 177.584 0.008 0.000 1.056 26 A CA -0.691 51.366 52.037 0.033 0.000 0.693 26 A CB 1.350 20.381 19.000 0.051 0.000 1.278 26 A HN 0.619 nan 8.150 nan 0.000 0.408 27 K N 1.954 122.375 120.400 0.036 0.000 3.077 27 K HA -0.178 4.142 4.320 -0.000 0.000 0.264 27 K C 0.236 176.841 176.600 0.010 0.000 1.008 27 K CA 1.080 57.383 56.287 0.026 0.000 0.740 27 K CB -1.411 31.100 32.500 0.018 0.000 1.273 27 K HN 1.567 nan 8.250 nan 0.000 0.477 28 M N -2.879 116.723 119.600 0.004 0.000 2.653 28 M HA -0.218 4.262 4.480 -0.000 0.000 0.203 28 M C -0.225 176.011 176.300 -0.106 0.000 0.502 28 M CA 1.547 56.838 55.300 -0.015 0.000 0.601 28 M CB -1.974 30.687 32.600 0.103 0.000 2.228 28 M HN 0.355 nan 8.290 nan 0.000 0.711 29 K N -0.852 119.431 120.400 -0.196 0.000 2.498 29 K HA 0.609 4.929 4.320 -0.000 0.000 0.254 29 K C -0.845 175.646 176.600 -0.182 0.000 0.933 29 K CA -0.661 55.529 56.287 -0.162 0.000 0.806 29 K CB 2.051 34.539 32.500 -0.020 0.000 1.301 29 K HN -0.089 nan 8.250 nan 0.000 0.432 30 Y N 1.373 121.692 120.300 0.031 0.000 2.326 30 Y HA -0.024 4.526 4.550 -0.000 0.000 0.333 30 Y C 1.836 177.794 175.900 0.097 0.000 1.240 30 Y CA -0.008 58.162 58.100 0.117 0.000 1.365 30 Y CB 0.627 39.217 38.460 0.217 0.000 1.289 30 Y HN 0.756 nan 8.280 nan 0.000 0.548 31 E N 0.388 120.754 120.200 0.277 0.000 2.077 31 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 31 E C -0.409 176.275 176.600 0.141 0.000 0.989 31 E CA 1.259 57.755 56.400 0.160 0.000 0.800 31 E CB 0.255 30.032 29.700 0.127 0.000 0.746 31 E HN 0.734 nan 8.360 nan 0.000 0.452 32 T N 0.788 115.443 114.554 0.168 0.000 2.863 32 T HA 0.251 4.601 4.350 -0.000 0.000 0.285 32 T C -2.049 172.736 174.700 0.142 0.000 1.009 32 T CA -1.416 60.763 62.100 0.130 0.000 0.989 32 T CB 1.801 70.736 68.868 0.111 0.000 1.004 32 T HN 0.005 nan 8.240 nan 0.000 0.455 33 P HA 0.086 nan 4.420 nan 0.000 0.236 33 P C -0.020 177.297 177.300 0.028 0.000 1.177 33 P CA 0.682 63.816 63.100 0.056 0.000 0.773 33 P CB 0.696 32.423 31.700 0.044 0.000 0.878 34 E N 0.079 120.321 120.200 0.069 0.000 2.551 34 E HA 0.278 4.628 4.350 -0.000 0.000 0.321 34 E C -1.749 174.917 176.600 0.110 0.000 0.975 34 E CA -0.688 55.750 56.400 0.064 0.000 0.784 34 E CB 0.808 30.557 29.700 0.081 0.000 1.493 34 E HN -0.118 nan 8.360 nan 0.000 0.385 35 L N 4.775 126.028 121.223 0.051 0.000 2.276 35 L HA 0.378 4.718 4.340 -0.000 0.000 0.286 35 L C -0.953 175.871 176.870 -0.077 0.000 1.061 35 L CA -0.242 54.623 54.840 0.042 0.000 0.807 35 L CB 0.818 42.879 42.059 0.004 0.000 1.177 35 L HN 0.519 nan 8.230 nan 0.000 0.429 36 H N 5.213 124.263 119.070 -0.034 0.000 2.519 36 H HA 0.602 5.158 4.556 0.000 0.000 0.316 36 H C -0.442 174.857 175.328 -0.048 0.000 1.065 36 H CA -0.344 55.679 56.048 -0.042 0.000 1.264 36 H CB 1.554 31.299 29.762 -0.028 0.000 1.413 36 H HN 0.598 nan 8.280 nan 0.000 0.465 37 V N 0.390 120.296 119.914 -0.014 0.000 3.156 37 V HA 0.562 4.682 4.120 -0.000 0.000 0.310 37 V C -0.752 175.347 176.094 0.008 0.000 1.234 37 V CA -1.152 61.143 62.300 -0.007 0.000 1.065 37 V CB 2.600 34.396 31.823 -0.045 0.000 1.088 37 V HN 0.409 nan 8.190 nan 0.000 0.451 38 K N 0.622 121.036 120.400 0.025 0.000 2.123 38 K HA 0.648 4.968 4.320 -0.000 0.000 0.248 38 K C -0.563 176.071 176.600 0.056 0.000 0.969 38 K CA -0.860 55.449 56.287 0.036 0.000 0.882 38 K CB 2.065 34.584 32.500 0.032 0.000 1.080 38 K HN 0.661 nan 8.250 nan 0.000 0.441 39 V N 1.448 121.400 119.914 0.064 0.000 2.644 39 V HA 0.062 4.182 4.120 -0.000 0.000 0.305 39 V C 1.565 177.699 176.094 0.066 0.000 1.053 39 V CA 1.926 64.276 62.300 0.083 0.000 1.186 39 V CB -0.156 31.708 31.823 0.069 0.000 0.895 39 V HN 1.071 nan 8.190 nan 0.000 0.490 40 G N 3.566 112.412 108.800 0.076 0.000 2.213 40 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.236 40 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.236 40 G C -0.045 174.881 174.900 0.044 0.000 0.991 40 G CA 0.062 45.187 45.100 0.042 0.000 0.629 40 G HN 0.673 nan 8.290 nan 0.000 0.517 41 D N 1.203 121.648 120.400 0.075 0.000 2.341 41 D HA 0.539 5.179 4.640 -0.000 0.000 0.245 41 D C 0.418 176.774 176.300 0.093 0.000 1.106 41 D CA 0.606 54.645 54.000 0.065 0.000 0.905 41 D CB 1.087 41.922 40.800 0.059 0.000 1.202 41 D HN 0.080 nan 8.370 nan 0.000 0.426 42 T N 1.027 115.604 114.554 0.039 0.000 2.767 42 T HA 0.408 4.758 4.350 -0.000 0.000 0.284 42 T C 0.001 174.700 174.700 -0.001 0.000 0.973 42 T CA -0.622 61.488 62.100 0.016 0.000 0.996 42 T CB 1.149 70.000 68.868 -0.029 0.000 0.927 42 T HN -0.039 nan 8.240 nan 0.000 0.456 43 V N 3.595 123.504 119.914 -0.008 0.000 2.472 43 V HA 0.551 4.671 4.120 -0.000 0.000 0.290 43 V C 0.259 176.192 176.094 -0.269 0.000 1.037 43 V CA -0.622 61.545 62.300 -0.222 0.000 0.908 43 V CB 1.903 33.508 31.823 -0.364 0.000 0.985 43 V HN 0.959 nan 8.190 nan 0.000 0.454 44 T N 4.156 118.530 114.554 -0.300 0.000 2.840 44 T HA 0.381 4.731 4.350 -0.000 0.000 0.287 44 T C -0.754 173.856 174.700 -0.150 0.000 0.991 44 T CA -0.294 61.764 62.100 -0.069 0.000 0.964 44 T CB 0.662 69.573 68.868 0.071 0.000 0.954 44 T HN 0.560 nan 8.240 nan 0.000 0.438 45 W N 3.816 125.160 121.300 0.074 0.000 2.365 45 W HA 0.561 5.221 4.660 -0.000 0.000 0.316 45 W C -0.329 176.225 176.519 0.059 0.000 1.164 45 W CA -0.899 56.501 57.345 0.092 0.000 1.204 45 W CB 0.744 30.279 29.460 0.126 0.000 1.213 45 W HN 0.427 nan 8.180 nan 0.000 0.539 46 I N 3.440 124.160 120.570 0.250 0.000 2.439 46 I HA 0.067 4.237 4.170 -0.000 0.000 0.285 46 I C 0.019 176.238 176.117 0.170 0.000 1.021 46 I CA -0.836 60.551 61.300 0.146 0.000 1.091 46 I CB 1.457 39.510 38.000 0.088 0.000 1.242 46 I HN 0.238 nan 8.210 nan 0.000 0.439 47 N N 5.692 124.484 118.700 0.153 0.000 2.430 47 N HA 0.172 4.912 4.740 -0.000 0.000 0.265 47 N C 0.621 176.205 175.510 0.124 0.000 1.100 47 N CA -0.060 53.093 53.050 0.173 0.000 0.961 47 N CB 0.954 39.554 38.487 0.189 0.000 1.075 47 N HN 0.380 nan 8.380 nan 0.000 0.478 48 R N 1.650 122.225 120.500 0.124 0.000 2.334 48 R HA 0.118 4.458 4.340 -0.000 0.000 0.216 48 R C -0.140 176.211 176.300 0.085 0.000 0.905 48 R CA 0.201 56.356 56.100 0.091 0.000 1.064 48 R CB -0.263 30.084 30.300 0.080 0.000 1.046 48 R HN 0.784 nan 8.270 nan 0.000 0.508 49 E N -1.967 118.299 120.200 0.110 0.000 2.410 49 E HA 0.622 4.972 4.350 -0.000 0.000 0.269 49 E C -0.042 176.597 176.600 0.065 0.000 0.937 49 E CA -0.541 55.914 56.400 0.091 0.000 0.793 49 E CB 1.131 30.900 29.700 0.115 0.000 1.314 49 E HN -0.186 nan 8.360 nan 0.000 0.447 50 A N 0.971 123.813 122.820 0.036 0.000 1.929 50 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 50 A C 1.246 178.812 177.584 -0.030 0.000 1.176 50 A CA 0.782 52.823 52.037 0.007 0.000 0.628 50 A CB -0.503 18.501 19.000 0.006 0.000 0.816 50 A HN 0.644 nan 8.150 nan 0.000 0.444 51 M N 1.433 121.004 119.600 -0.049 0.000 2.408 51 M HA 0.134 4.613 4.480 -0.000 0.000 0.363 51 M C -2.673 173.410 176.300 -0.362 0.000 1.636 51 M CA -2.082 53.122 55.300 -0.161 0.000 1.029 51 M CB -0.131 32.380 32.600 -0.148 0.000 2.068 51 M HN -0.077 nan 8.290 nan 0.000 0.466 52 P HA 0.177 nan 4.420 nan 0.000 0.271 52 P C -1.289 175.753 177.300 -0.430 0.000 1.216 52 P CA 0.266 63.212 63.100 -0.258 0.000 0.776 52 P CB 0.569 32.185 31.700 -0.140 0.000 0.881 53 H N 1.441 120.512 119.070 0.003 0.000 2.928 53 H HA 0.451 5.007 4.556 -0.000 0.000 0.371 53 H C 0.017 175.306 175.328 -0.065 0.000 1.186 53 H CA -0.423 55.613 56.048 -0.019 0.000 1.134 53 H CB 2.268 32.046 29.762 0.026 0.000 1.824 53 H HN 0.488 nan 8.280 nan 0.000 0.554 54 N N -0.348 118.377 118.700 0.042 0.000 3.229 54 N HA 0.391 5.131 4.740 -0.000 0.000 0.315 54 N C -1.041 174.417 175.510 -0.086 0.000 1.520 54 N CA -0.628 52.369 53.050 -0.088 0.000 0.769 54 N CB 1.173 39.534 38.487 -0.211 0.000 1.766 54 N HN 0.330 nan 8.380 nan 0.000 0.618 55 V N -3.165 116.571 119.914 -0.296 0.000 2.604 55 V HA 0.641 4.761 4.120 -0.000 0.000 0.305 55 V C -0.953 174.980 176.094 -0.268 0.000 1.043 55 V CA -0.599 61.444 62.300 -0.429 0.000 0.888 55 V CB 1.184 32.298 31.823 -1.182 0.000 0.995 55 V HN 0.972 nan 8.190 nan 0.000 0.429 56 H N 4.077 122.882 119.070 -0.441 0.000 2.924 56 H HA 0.632 5.188 4.556 -0.000 0.000 0.333 56 H C -1.961 173.171 175.328 -0.325 0.000 0.979 56 H CA -0.880 54.955 56.048 -0.355 0.000 1.326 56 H CB 1.396 30.788 29.762 -0.616 0.000 1.600 56 H HN 0.675 nan 8.280 nan 0.000 0.520 57 F N 5.586 125.679 119.950 0.240 0.000 2.404 57 F HA 0.192 4.719 4.527 -0.000 0.000 0.354 57 F C 0.555 176.515 175.800 0.267 0.000 1.122 57 F CA -0.763 57.373 58.000 0.226 0.000 1.080 57 F CB 1.035 40.137 39.000 0.170 0.000 1.131 57 F HN 0.287 nan 8.300 nan 0.000 0.471 58 V N 1.250 121.346 119.914 0.303 0.000 3.376 58 V HA 0.613 4.733 4.120 -0.000 0.000 0.303 58 V C 0.676 176.904 176.094 0.222 0.000 1.100 58 V CA -1.262 61.178 62.300 0.235 0.000 1.126 58 V CB 0.107 32.002 31.823 0.119 0.000 1.085 58 V HN 0.947 nan 8.190 nan 0.000 0.480 59 A N 2.112 125.034 122.820 0.169 0.000 2.565 59 A HA 0.478 4.798 4.320 -0.000 0.000 0.237 59 A C 1.612 179.267 177.584 0.119 0.000 1.053 59 A CA 0.656 52.769 52.037 0.126 0.000 0.755 59 A CB -0.891 18.164 19.000 0.093 0.000 0.980 59 A HN 2.848 nan 8.150 nan 0.000 0.506 60 G N 0.683 109.547 108.800 0.106 0.000 2.217 60 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.246 60 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.246 60 G C 0.850 175.837 174.900 0.145 0.000 0.990 60 G CA 0.686 45.849 45.100 0.105 0.000 0.627 60 G HN 1.232 nan 8.290 nan 0.000 0.522 61 V N 0.576 120.604 119.914 0.191 0.000 2.300 61 V HA 0.207 4.327 4.120 -0.000 0.000 0.241 61 V C 2.516 178.744 176.094 0.222 0.000 1.034 61 V CA 1.989 64.462 62.300 0.288 0.000 1.021 61 V CB -0.282 31.787 31.823 0.411 0.000 0.662 61 V HN 0.336 nan 8.190 nan 0.000 0.458 62 L N -0.771 120.496 121.223 0.074 0.000 2.616 62 L HA 0.533 4.873 4.340 -0.000 0.000 0.229 62 L C 0.816 177.632 176.870 -0.090 0.000 1.110 62 L CA 0.647 55.404 54.840 -0.138 0.000 0.884 62 L CB 0.322 42.190 42.059 -0.319 0.000 1.115 62 L HN 0.525 nan 8.230 nan 0.000 0.481 63 G N -0.831 107.967 108.800 -0.005 0.000 2.320 63 G HA2 0.004 3.964 3.960 -0.000 0.000 0.296 63 G HA3 0.004 3.964 3.960 -0.000 0.000 0.296 63 G C -0.135 174.783 174.900 0.031 0.000 1.306 63 G CA -0.329 44.771 45.100 -0.000 0.000 0.836 63 G HN -0.090 nan 8.290 nan 0.000 0.517 64 E N -0.528 119.686 120.200 0.024 0.000 2.058 64 E HA 0.043 4.393 4.350 -0.000 0.000 0.194 64 E C 1.558 178.181 176.600 0.039 0.000 0.997 64 E CA 1.381 57.800 56.400 0.032 0.000 0.801 64 E CB -0.130 29.583 29.700 0.022 0.000 0.746 64 E HN 0.808 nan 8.360 nan 0.000 0.450 65 A N 0.384 123.221 122.820 0.028 0.000 2.322 65 A HA 0.563 4.883 4.320 -0.000 0.000 0.269 65 A C 0.005 177.624 177.584 0.059 0.000 1.094 65 A CA 0.120 52.178 52.037 0.035 0.000 0.807 65 A CB 0.737 19.745 19.000 0.013 0.000 1.047 65 A HN 0.357 nan 8.150 nan 0.000 0.487 66 A N 0.568 123.439 122.820 0.086 0.000 2.466 66 A HA 0.449 4.769 4.320 -0.000 0.000 0.238 66 A C -0.037 177.594 177.584 0.078 0.000 1.074 66 A CA 0.040 52.160 52.037 0.139 0.000 0.774 66 A CB -0.041 19.071 19.000 0.188 0.000 1.015 66 A HN 1.295 nan 8.150 nan 0.000 0.498 67 L N 2.203 123.502 121.223 0.127 0.000 2.337 67 L HA 0.373 4.713 4.340 -0.000 0.000 0.269 67 L C 0.005 176.887 176.870 0.020 0.000 1.018 67 L CA -0.330 54.539 54.840 0.049 0.000 0.876 67 L CB 0.568 42.630 42.059 0.005 0.000 1.236 67 L HN 0.753 nan 8.230 nan 0.000 0.436 68 K N 4.095 124.375 120.400 -0.201 0.000 2.268 68 K HA 0.403 4.723 4.320 -0.000 0.000 0.276 68 K C 0.187 176.597 176.600 -0.316 0.000 1.080 68 K CA -0.378 55.637 56.287 -0.454 0.000 0.910 68 K CB 1.092 33.183 32.500 -0.683 0.000 1.163 68 K HN 0.723 nan 8.250 nan 0.000 0.465 69 G N 4.476 113.076 108.800 -0.332 0.000 2.606 69 G HA2 0.187 4.147 3.960 -0.000 0.000 0.252 69 G HA3 0.187 4.147 3.960 -0.000 0.000 0.252 69 G C -2.372 172.194 174.900 -0.555 0.000 1.206 69 G CA -0.985 43.759 45.100 -0.593 0.000 0.861 69 G HN 0.467 nan 8.290 nan 0.000 0.561 70 P HA 0.107 nan 4.420 nan 0.000 0.275 70 P C -0.048 177.060 177.300 -0.319 0.000 1.228 70 P CA -0.393 62.481 63.100 -0.377 0.000 0.786 70 P CB 0.759 32.282 31.700 -0.296 0.000 0.927 71 M N 2.456 121.933 119.600 -0.206 0.000 2.252 71 M HA 0.150 4.630 4.480 -0.000 0.000 0.348 71 M C 0.574 176.807 176.300 -0.112 0.000 1.334 71 M CA 0.845 56.056 55.300 -0.149 0.000 1.071 71 M CB -0.863 31.663 32.600 -0.123 0.000 1.763 71 M HN 0.361 nan 8.290 nan 0.000 0.452 72 M N 3.026 122.583 119.600 -0.071 0.000 2.238 72 M HA 0.315 4.795 4.480 -0.000 0.000 0.350 72 M C 0.377 176.664 176.300 -0.022 0.000 1.138 72 M CA -0.316 54.963 55.300 -0.035 0.000 1.040 72 M CB 1.566 34.172 32.600 0.010 0.000 1.639 72 M HN 0.511 nan 8.290 nan 0.000 0.451 73 K N 1.302 121.690 120.400 -0.022 0.000 2.362 73 K HA 0.316 4.636 4.320 -0.000 0.000 0.245 73 K C -0.160 176.446 176.600 0.010 0.000 1.040 73 K CA -0.803 55.476 56.287 -0.014 0.000 0.961 73 K CB 0.600 33.092 32.500 -0.013 0.000 1.252 73 K HN 0.466 nan 8.250 nan 0.000 0.503 74 K N 1.712 122.121 120.400 0.016 0.000 2.484 74 K HA -0.133 4.187 4.320 -0.000 0.000 0.280 74 K C -0.469 176.149 176.600 0.030 0.000 1.013 74 K CA 0.622 56.928 56.287 0.033 0.000 1.029 74 K CB 0.259 32.776 32.500 0.029 0.000 0.902 74 K HN 0.461 nan 8.250 nan 0.000 0.481 75 E N 1.078 121.302 120.200 0.040 0.000 2.971 75 E HA -0.252 4.098 4.350 -0.000 0.000 0.278 75 E C -0.910 175.698 176.600 0.014 0.000 1.009 75 E CA 1.071 57.491 56.400 0.034 0.000 0.862 75 E CB -1.174 28.548 29.700 0.036 0.000 1.436 75 E HN 0.721 nan 8.360 nan 0.000 0.434 76 Q N -0.871 118.925 119.800 -0.005 0.000 2.248 76 Q HA 0.773 5.113 4.340 -0.000 0.000 0.263 76 Q C -0.273 175.653 176.000 -0.124 0.000 1.007 76 Q CA -0.178 55.584 55.803 -0.069 0.000 0.877 76 Q CB 2.230 30.936 28.738 -0.053 0.000 1.315 76 Q HN 0.197 nan 8.270 nan 0.000 0.454 77 A N 1.220 123.821 122.820 -0.364 0.000 2.556 77 A HA 0.719 5.039 4.320 -0.000 0.000 0.294 77 A C -2.192 174.991 177.584 -0.668 0.000 1.091 77 A CA -0.422 51.328 52.037 -0.479 0.000 0.704 77 A CB 1.544 20.153 19.000 -0.652 0.000 1.300 77 A HN 0.649 nan 8.150 nan 0.000 0.406 78 Y N 0.466 120.574 120.300 -0.320 0.000 2.482 78 Y HA 0.623 5.173 4.550 -0.000 0.000 0.334 78 Y C -0.554 175.536 175.900 0.317 0.000 1.091 78 Y CA -0.473 57.617 58.100 -0.016 0.000 1.027 78 Y CB 2.067 40.542 38.460 0.025 0.000 1.306 78 Y HN 0.713 nan 8.280 nan 0.000 0.446 79 S N 5.155 120.735 115.700 -0.201 0.000 2.607 79 S HA 0.847 5.317 4.470 -0.000 0.000 0.303 79 S C -1.419 172.976 174.600 -0.341 0.000 1.086 79 S CA -0.797 57.354 58.200 -0.082 0.000 0.995 79 S CB 1.528 64.752 63.200 0.039 0.000 1.084 79 S HN 0.578 nan 8.310 nan 0.000 0.507 80 L N 1.304 122.467 121.223 -0.100 0.000 2.455 80 L HA 0.490 4.830 4.340 -0.000 0.000 0.264 80 L C -0.815 175.851 176.870 -0.340 0.000 0.968 80 L CA -0.613 54.040 54.840 -0.311 0.000 0.827 80 L CB 2.574 44.376 42.059 -0.429 0.000 1.317 80 L HN 0.531 nan 8.230 nan 0.000 0.407 81 T N 1.998 116.314 114.554 -0.397 0.000 2.758 81 T HA 0.538 4.888 4.350 -0.000 0.000 0.285 81 T C -0.605 173.854 174.700 -0.403 0.000 0.981 81 T CA -0.197 61.748 62.100 -0.258 0.000 0.965 81 T CB 0.427 69.198 68.868 -0.162 0.000 0.927 81 T HN 0.090 nan 8.240 nan 0.000 0.448 82 F N 2.471 122.366 119.950 -0.092 0.000 2.410 82 F HA 0.329 4.856 4.527 -0.000 0.000 0.349 82 F C 1.801 177.561 175.800 -0.066 0.000 1.117 82 F CA -0.714 57.222 58.000 -0.107 0.000 1.104 82 F CB 1.447 40.419 39.000 -0.047 0.000 1.122 82 F HN 0.625 nan 8.300 nan 0.000 0.483 83 T N -1.659 112.919 114.554 0.040 0.000 3.044 83 T HA 0.228 4.578 4.350 -0.000 0.000 0.260 83 T C 0.100 174.838 174.700 0.064 0.000 1.019 83 T CA -0.194 61.920 62.100 0.024 0.000 0.921 83 T CB 0.006 68.849 68.868 -0.041 0.000 1.053 83 T HN 0.583 nan 8.240 nan 0.000 0.533 84 E N 0.629 120.905 120.200 0.127 0.000 2.304 84 E HA 0.611 4.961 4.350 -0.000 0.000 0.277 84 E C -0.898 175.856 176.600 0.256 0.000 0.898 84 E CA -0.953 55.542 56.400 0.158 0.000 0.764 84 E CB 2.057 31.845 29.700 0.146 0.000 1.216 84 E HN 0.341 nan 8.360 nan 0.000 0.419 85 A N 2.495 125.415 122.820 0.167 0.000 2.565 85 A HA 0.520 4.840 4.320 -0.000 0.000 0.237 85 A C 0.596 178.246 177.584 0.110 0.000 1.053 85 A CA 1.216 53.328 52.037 0.125 0.000 0.755 85 A CB -0.049 18.987 19.000 0.060 0.000 0.980 85 A HN 0.800 nan 8.150 nan 0.000 0.506 86 G N 0.078 108.848 108.800 -0.050 0.000 2.341 86 G HA2 0.486 4.446 3.960 -0.000 0.000 0.293 86 G HA3 0.486 4.446 3.960 -0.000 0.000 0.293 86 G C -0.896 173.569 174.900 -0.725 0.000 1.298 86 G CA -0.086 44.797 45.100 -0.361 0.000 0.868 86 G HN 0.992 nan 8.290 nan 0.000 0.540 87 T N 0.650 114.672 114.554 -0.886 0.000 2.841 87 T HA 0.628 4.978 4.350 -0.000 0.000 0.285 87 T C -1.655 172.636 174.700 -0.682 0.000 0.991 87 T CA -0.102 61.618 62.100 -0.632 0.000 0.966 87 T CB 0.971 69.665 68.868 -0.291 0.000 0.962 87 T HN 0.423 nan 8.240 nan 0.000 0.438 88 Y N 1.808 122.180 120.300 0.121 0.000 2.363 88 Y HA 0.382 4.932 4.550 -0.000 0.000 0.325 88 Y C 0.084 176.221 175.900 0.394 0.000 0.984 88 Y CA -1.516 56.774 58.100 0.316 0.000 1.248 88 Y CB 0.751 39.472 38.460 0.435 0.000 1.116 88 Y HN 0.500 nan 8.280 nan 0.000 0.470 89 D N 2.824 123.436 120.400 0.353 0.000 2.304 89 D HA 0.285 4.925 4.640 -0.000 0.000 0.247 89 D C -0.445 175.872 176.300 0.029 0.000 1.089 89 D CA 0.207 54.287 54.000 0.133 0.000 0.910 89 D CB 1.101 41.922 40.800 0.036 0.000 1.199 89 D HN 0.565 nan 8.370 nan 0.000 0.426 90 Y N -1.972 118.126 120.300 -0.336 0.000 2.655 90 Y HA 0.598 5.148 4.550 -0.000 0.000 0.336 90 Y C -0.667 175.078 175.900 -0.258 0.000 1.154 90 Y CA -1.105 56.601 58.100 -0.658 0.000 1.055 90 Y CB 1.497 39.031 38.460 -1.544 0.000 1.295 90 Y HN 0.516 nan 8.280 nan 0.000 0.465 91 H N -0.300 118.683 119.070 -0.145 0.000 2.966 91 H HA 0.558 5.114 4.556 -0.000 0.000 0.330 91 H C -1.573 173.814 175.328 0.098 0.000 1.292 91 H CA -1.246 54.781 56.048 -0.035 0.000 1.127 91 H CB 1.604 31.286 29.762 -0.134 0.000 1.863 91 H HN 1.089 nan 8.280 nan 0.000 0.543 92 C N 2.579 121.943 119.300 0.106 0.000 2.273 92 C HA 0.272 4.732 4.460 -0.000 0.000 0.328 92 C C 1.817 176.765 174.990 -0.069 0.000 1.275 92 C CA 0.385 59.395 59.018 -0.013 0.000 1.704 92 C CB -0.442 27.289 27.740 -0.015 0.000 2.326 92 C HN 0.888 nan 8.230 nan 0.000 0.517 93 T N 5.968 120.446 114.554 -0.125 0.000 2.624 93 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 93 T C -0.636 174.050 174.700 -0.023 0.000 1.041 93 T CA 2.504 64.611 62.100 0.011 0.000 1.159 93 T CB -0.912 67.974 68.868 0.029 0.000 0.863 93 T HN 0.813 nan 8.240 nan 0.000 0.434 94 P HA 0.013 nan 4.420 nan 0.000 0.236 94 P C -0.408 176.775 177.300 -0.195 0.000 1.177 94 P CA 0.946 63.895 63.100 -0.251 0.000 0.773 94 P CB -0.134 31.300 31.700 -0.443 0.000 0.878 95 H N -0.183 118.800 119.070 -0.147 0.000 2.423 95 H HA 0.294 4.850 4.556 -0.000 0.000 0.237 95 H C -2.012 172.915 175.328 -0.668 0.000 1.391 95 H CA -2.140 53.542 56.048 -0.611 0.000 1.453 95 H CB 0.927 30.121 29.762 -0.946 0.000 1.484 95 H HN -0.005 nan 8.280 nan 0.000 0.505 96 P HA -0.185 nan 4.420 nan 0.000 0.225 96 P C 1.083 178.315 177.300 -0.112 0.000 1.148 96 P CA 0.864 63.886 63.100 -0.130 0.000 0.779 96 P CB -0.147 31.494 31.700 -0.099 0.000 0.780 97 F N -2.586 117.391 119.950 0.046 0.000 2.604 97 F HA 0.145 4.672 4.527 -0.000 0.000 0.298 97 F C 0.857 176.665 175.800 0.012 0.000 1.131 97 F CA -0.043 57.966 58.000 0.015 0.000 1.457 97 F CB -1.415 37.586 39.000 0.002 0.000 1.095 97 F HN -0.229 nan 8.300 nan 0.000 0.574 98 M N 2.391 121.767 119.600 -0.374 0.000 2.094 98 M HA 0.382 4.862 4.480 -0.000 0.000 0.348 98 M C -0.575 175.761 176.300 0.059 0.000 1.267 98 M CA 0.319 55.487 55.300 -0.220 0.000 1.125 98 M CB 0.895 33.184 32.600 -0.519 0.000 1.527 98 M HN 0.041 nan 8.290 nan 0.000 0.447 99 R N 1.261 121.829 120.500 0.112 0.000 2.686 99 R HA 0.865 5.205 4.340 -0.000 0.000 0.286 99 R C -0.231 175.978 176.300 -0.151 0.000 0.969 99 R CA -0.704 55.391 56.100 -0.008 0.000 0.898 99 R CB 2.492 32.759 30.300 -0.056 0.000 1.183 99 R HN 0.820 nan 8.270 nan 0.000 0.456 100 G N 1.084 109.424 108.800 -0.767 0.000 2.727 100 G HA2 0.612 4.572 3.960 -0.000 0.000 0.289 100 G HA3 0.612 4.572 3.960 -0.000 0.000 0.289 100 G C -1.534 172.880 174.900 -0.811 0.000 1.418 100 G CA -0.726 43.854 45.100 -0.866 0.000 0.818 100 G HN 0.360 nan 8.290 nan 0.000 0.486 101 K N -0.793 119.452 120.400 -0.258 0.000 2.508 101 K HA 0.638 4.958 4.320 -0.000 0.000 0.260 101 K C -1.518 175.214 176.600 0.221 0.000 0.949 101 K CA -0.838 55.473 56.287 0.040 0.000 0.834 101 K CB 3.108 35.594 32.500 -0.023 0.000 1.365 101 K HN 0.273 nan 8.250 nan 0.000 0.437 102 V N 2.080 122.150 119.914 0.259 0.000 2.384 102 V HA 0.300 4.420 4.120 -0.000 0.000 0.287 102 V C -0.603 175.393 176.094 -0.164 0.000 1.020 102 V CA -0.900 61.399 62.300 -0.002 0.000 0.850 102 V CB 1.627 33.308 31.823 -0.238 0.000 0.987 102 V HN 0.488 nan 8.190 nan 0.000 0.436 103 V N 5.974 125.694 119.914 -0.323 0.000 2.350 103 V HA 0.419 4.539 4.120 -0.000 0.000 0.276 103 V C -0.105 175.816 176.094 -0.290 0.000 1.028 103 V CA -0.493 61.574 62.300 -0.389 0.000 0.860 103 V CB 1.688 33.090 31.823 -0.701 0.000 0.990 103 V HN 0.611 nan 8.190 nan 0.000 0.453 104 V N 5.635 125.445 119.914 -0.174 0.000 2.384 104 V HA 0.494 4.614 4.120 -0.000 0.000 0.287 104 V C 0.087 176.173 176.094 -0.012 0.000 1.020 104 V CA -0.503 61.763 62.300 -0.057 0.000 0.850 104 V CB 1.433 33.314 31.823 0.096 0.000 0.987 104 V HN 0.943 nan 8.190 nan 0.000 0.436 105 E N 0.000 120.206 120.200 0.010 0.000 2.725 105 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 105 E CA 0.000 56.415 56.400 0.025 0.000 0.976 105 E CB 0.000 29.728 29.700 0.047 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440