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 1sf3_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTAHPFMRG 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 0.000 176.262 176.300 -0.063 0.000 2.045 1 D CA 0.000 53.968 54.000 -0.053 0.000 0.868 1 D CB 0.000 40.748 40.800 -0.086 0.000 0.688 2 K N -0.306 120.029 120.400 -0.109 0.000 2.358 2 K HA 0.669 4.964 4.320 -0.041 0.000 0.200 2 K C -0.238 176.194 176.600 -0.279 0.000 1.030 2 K CA 0.014 56.228 56.287 -0.121 0.000 1.097 2 K CB 1.336 33.808 32.500 -0.046 0.000 0.862 2 K HN 0.359 nan 8.250 nan 0.000 0.534 3 A N 0.248 122.855 122.820 -0.355 0.000 2.549 3 A HA 0.581 4.876 4.320 -0.041 0.000 0.297 3 A C -0.656 176.723 177.584 -0.341 0.000 1.061 3 A CA -0.776 50.959 52.037 -0.504 0.000 0.690 3 A CB 1.041 19.475 19.000 -0.943 0.000 1.287 3 A HN 0.094 nan 8.150 nan 0.000 0.402 4 T N -1.077 113.292 114.554 -0.308 0.000 2.940 4 T HA 0.765 5.090 4.350 -0.041 0.000 0.288 4 T C -0.427 174.125 174.700 -0.246 0.000 1.033 4 T CA -0.540 61.428 62.100 -0.222 0.000 1.033 4 T CB 0.954 69.730 68.868 -0.153 0.000 1.079 4 T HN 0.500 nan 8.240 nan 0.000 0.496 5 I N 3.021 123.482 120.570 -0.182 0.000 2.405 5 I HA 0.280 4.426 4.170 -0.041 0.000 0.280 5 I C -1.686 174.352 176.117 -0.133 0.000 1.027 5 I CA -2.382 58.812 61.300 -0.178 0.000 1.161 5 I CB 1.794 39.737 38.000 -0.095 0.000 1.300 5 I HN 0.514 nan 8.210 nan 0.000 0.463 6 P HA -0.115 nan 4.420 nan 0.000 0.215 6 P C 0.443 177.690 177.300 -0.088 0.000 1.153 6 P CA 1.065 64.093 63.100 -0.121 0.000 0.853 6 P CB 0.297 31.913 31.700 -0.139 0.000 0.788 7 S N -0.827 114.847 115.700 -0.044 0.000 2.707 7 S HA 0.180 4.626 4.470 -0.041 0.000 0.303 7 S C 0.846 175.548 174.600 0.169 0.000 1.132 7 S CA -0.612 57.620 58.200 0.053 0.000 1.046 7 S CB 0.648 63.903 63.200 0.092 0.000 1.004 7 S HN -0.140 nan 8.310 nan 0.000 0.483 8 E N 2.246 122.531 120.200 0.141 0.000 2.150 8 E HA 0.023 4.349 4.350 -0.041 0.000 0.193 8 E C 0.312 177.045 176.600 0.222 0.000 0.985 8 E CA 0.731 57.242 56.400 0.184 0.000 0.814 8 E CB 0.109 29.859 29.700 0.084 0.000 0.752 8 E HN 0.496 nan 8.360 nan 0.000 0.466 9 S N 0.742 116.560 115.700 0.198 0.000 2.664 9 S HA 0.439 4.884 4.470 -0.041 0.000 0.304 9 S C -2.469 172.298 174.600 0.278 0.000 1.099 9 S CA -1.372 56.929 58.200 0.168 0.000 1.003 9 S CB 1.874 65.134 63.200 0.100 0.000 1.092 9 S HN -0.108 nan 8.310 nan 0.000 0.525 10 P HA 0.403 nan 4.420 nan 0.000 0.272 10 P C -0.969 176.460 177.300 0.215 0.000 1.240 10 P CA -0.280 62.913 63.100 0.155 0.000 0.791 10 P CB 0.263 31.979 31.700 0.026 0.000 0.978 11 F N -1.964 118.050 119.950 0.106 0.000 2.664 11 F HA 0.825 5.329 4.527 -0.039 0.000 0.317 11 F C -0.766 175.076 175.800 0.070 0.000 1.108 11 F CA -2.054 55.989 58.000 0.072 0.000 0.957 11 F CB 0.408 39.443 39.000 0.059 0.000 1.365 11 F HN 0.288 nan 8.300 nan 0.000 0.475 12 A N 0.794 123.752 122.820 0.229 0.000 2.462 12 A HA 0.551 4.846 4.320 -0.041 0.000 0.243 12 A C 1.279 178.920 177.584 0.095 0.000 1.076 12 A CA 0.036 52.141 52.037 0.113 0.000 0.773 12 A CB 0.029 19.102 19.000 0.122 0.000 1.010 12 A HN 1.554 nan 8.150 nan 0.000 0.493 13 A N 2.560 125.396 122.820 0.026 0.000 1.948 13 A HA 0.020 4.316 4.320 -0.041 0.000 0.220 13 A C 2.335 179.968 177.584 0.082 0.000 1.177 13 A CA 2.545 54.601 52.037 0.032 0.000 0.636 13 A CB -0.944 18.070 19.000 0.023 0.000 0.815 13 A HN 1.747 nan 8.150 nan 0.000 0.449 14 A N -0.370 122.498 122.820 0.081 0.000 1.969 14 A HA -0.132 4.164 4.320 -0.041 0.000 0.218 14 A C 1.804 179.448 177.584 0.099 0.000 1.169 14 A CA 1.472 53.555 52.037 0.076 0.000 0.635 14 A CB -0.457 18.579 19.000 0.060 0.000 0.810 14 A HN 0.664 nan 8.150 nan 0.000 0.445 15 E N -0.086 120.203 120.200 0.149 0.000 2.418 15 E HA 0.031 4.356 4.350 -0.041 0.000 0.197 15 E C -0.223 176.483 176.600 0.176 0.000 1.026 15 E CA -0.075 56.417 56.400 0.155 0.000 0.862 15 E CB -0.108 29.706 29.700 0.191 0.000 0.799 15 E HN 0.367 nan 8.360 nan 0.000 0.518 16 V N 2.346 122.395 119.914 0.225 0.000 2.540 16 V HA 0.037 4.132 4.120 -0.041 0.000 0.297 16 V C 0.568 176.724 176.094 0.103 0.000 1.024 16 V CA -0.141 62.285 62.300 0.211 0.000 1.105 16 V CB 0.505 32.436 31.823 0.181 0.000 0.938 16 V HN 0.155 nan 8.190 nan 0.000 0.482 17 A N 4.558 127.420 122.820 0.071 0.000 2.425 17 A HA 0.270 4.565 4.320 -0.041 0.000 0.242 17 A C 0.261 177.864 177.584 0.031 0.000 1.077 17 A CA -0.573 51.486 52.037 0.036 0.000 0.781 17 A CB -0.013 18.995 19.000 0.013 0.000 1.020 17 A HN 0.846 nan 8.150 nan 0.000 0.494 18 D N 0.535 120.948 120.400 0.021 0.000 2.525 18 D HA 0.348 4.964 4.640 -0.041 0.000 0.235 18 D C 1.395 177.701 176.300 0.010 0.000 1.137 18 D CA 2.090 56.100 54.000 0.016 0.000 0.868 18 D CB 0.409 41.216 40.800 0.011 0.000 1.180 18 D HN 1.132 nan 8.370 nan 0.000 0.465 19 G N 1.141 109.946 108.800 0.008 0.000 2.179 19 G HA2 -0.226 3.709 3.960 -0.041 0.000 0.260 19 G HA3 -0.226 3.709 3.960 -0.041 0.000 0.260 19 G C 0.610 175.510 174.900 -0.000 0.000 0.977 19 G CA 0.398 45.499 45.100 0.002 0.000 0.641 19 G HN 0.904 nan 8.290 nan 0.000 0.533 20 A N -0.219 122.604 122.820 0.005 0.000 2.547 20 A HA 0.504 4.800 4.320 -0.041 0.000 0.233 20 A C 0.741 178.314 177.584 -0.018 0.000 1.067 20 A CA 0.626 52.664 52.037 0.001 0.000 0.763 20 A CB 0.135 19.149 19.000 0.024 0.000 1.007 20 A HN 0.926 nan 8.150 nan 0.000 0.506 21 I N 2.081 122.627 120.570 -0.039 0.000 2.294 21 I HA 0.174 4.320 4.170 -0.041 0.000 0.295 21 I C -0.444 175.603 176.117 -0.117 0.000 1.098 21 I CA -0.006 61.252 61.300 -0.071 0.000 1.277 21 I CB 0.457 38.410 38.000 -0.079 0.000 1.434 21 I HN 0.223 nan 8.210 nan 0.000 0.498 22 V N 7.588 127.443 119.914 -0.098 0.000 2.435 22 V HA 0.332 4.428 4.120 -0.041 0.000 0.290 22 V C 0.085 176.095 176.094 -0.140 0.000 1.030 22 V CA -0.676 61.556 62.300 -0.112 0.000 0.881 22 V CB 2.168 33.967 31.823 -0.039 0.000 0.983 22 V HN 0.326 nan 8.190 nan 0.000 0.445 23 V N 4.257 124.035 119.914 -0.226 0.000 2.347 23 V HA 0.357 4.452 4.120 -0.041 0.000 0.280 23 V C -0.165 175.956 176.094 0.046 0.000 1.021 23 V CA -0.765 61.456 62.300 -0.130 0.000 0.847 23 V CB 1.421 33.054 31.823 -0.316 0.000 0.990 23 V HN 0.792 nan 8.190 nan 0.000 0.444 24 D N 4.539 124.992 120.400 0.088 0.000 2.302 24 D HA 0.401 5.017 4.640 -0.041 0.000 0.248 24 D C -0.128 176.269 176.300 0.161 0.000 1.094 24 D CA 0.131 54.197 54.000 0.110 0.000 0.897 24 D CB 1.968 42.808 40.800 0.067 0.000 1.200 24 D HN 0.370 nan 8.370 nan 0.000 0.429 25 I N 1.621 122.269 120.570 0.131 0.000 2.328 25 I HA 0.535 4.681 4.170 -0.041 0.000 0.287 25 I C 0.077 176.170 176.117 -0.040 0.000 1.012 25 I CA -0.413 60.888 61.300 0.001 0.000 1.195 25 I CB 1.194 39.151 38.000 -0.072 0.000 1.350 25 I HN 0.243 nan 8.210 nan 0.000 0.464 26 A N 4.895 127.679 122.820 -0.059 0.000 2.612 26 A HA 0.591 4.887 4.320 -0.041 0.000 0.293 26 A C -0.075 177.491 177.584 -0.030 0.000 1.075 26 A CA -0.781 51.246 52.037 -0.017 0.000 0.680 26 A CB 1.224 20.233 19.000 0.015 0.000 1.279 26 A HN 0.686 nan 8.150 nan 0.000 0.411 27 K N 1.549 121.946 120.400 -0.004 0.000 3.012 27 K HA -0.179 4.117 4.320 -0.041 0.000 0.259 27 K C 0.056 176.649 176.600 -0.012 0.000 0.989 27 K CA 0.861 57.148 56.287 -0.001 0.000 0.728 27 K CB -1.373 31.129 32.500 0.003 0.000 1.260 27 K HN 1.079 nan 8.250 nan 0.000 0.480 28 M N -1.799 117.782 119.600 -0.032 0.000 2.461 28 M HA -0.237 4.218 4.480 -0.041 0.000 0.203 28 M C 0.076 176.321 176.300 -0.093 0.000 0.428 28 M CA 1.889 57.166 55.300 -0.038 0.000 0.509 28 M CB -2.021 30.629 32.600 0.082 0.000 1.851 28 M HN 0.572 nan 8.290 nan 0.000 0.834 29 K N -1.766 118.519 120.400 -0.192 0.000 2.536 29 K HA 0.612 4.907 4.320 -0.041 0.000 0.269 29 K C -1.188 175.267 176.600 -0.242 0.000 0.965 29 K CA -0.971 55.202 56.287 -0.190 0.000 0.860 29 K CB 1.390 33.875 32.500 -0.025 0.000 1.423 29 K HN -0.091 nan 8.250 nan 0.000 0.438 30 Y N 1.826 122.141 120.300 0.025 0.000 2.436 30 Y HA 0.097 4.627 4.550 -0.034 0.000 0.343 30 Y C 1.175 177.131 175.900 0.093 0.000 1.008 30 Y CA -0.159 58.009 58.100 0.114 0.000 1.241 30 Y CB 0.997 39.590 38.460 0.222 0.000 1.153 30 Y HN 0.698 nan 8.280 nan 0.000 0.521 31 E N 1.378 121.703 120.200 0.208 0.000 2.347 31 E HA -0.056 4.269 4.350 -0.041 0.000 0.196 31 E C -0.073 176.601 176.600 0.123 0.000 1.008 31 E CA 0.825 57.300 56.400 0.125 0.000 0.852 31 E CB 0.206 29.956 29.700 0.083 0.000 0.783 31 E HN 0.513 nan 8.360 nan 0.000 0.505 32 T N 2.447 117.095 114.554 0.157 0.000 3.154 32 T HA 0.137 4.462 4.350 -0.041 0.000 0.381 32 T C -1.970 172.828 174.700 0.164 0.000 1.368 32 T CA -1.260 60.915 62.100 0.124 0.000 1.155 32 T CB 1.377 70.293 68.868 0.080 0.000 1.120 32 T HN 0.046 nan 8.240 nan 0.000 0.570 33 P HA 0.036 nan 4.420 nan 0.000 0.233 33 P C 0.193 177.532 177.300 0.064 0.000 1.167 33 P CA 0.608 63.779 63.100 0.118 0.000 0.770 33 P CB 0.649 32.406 31.700 0.095 0.000 0.837 34 E N 0.325 120.573 120.200 0.080 0.000 2.325 34 E HA 0.371 4.696 4.350 -0.041 0.000 0.248 34 E C -1.596 175.059 176.600 0.091 0.000 0.912 34 E CA -0.885 55.552 56.400 0.061 0.000 0.782 34 E CB 0.668 30.418 29.700 0.084 0.000 1.264 34 E HN -0.124 nan 8.360 nan 0.000 0.417 35 L N 4.790 126.034 121.223 0.035 0.000 2.307 35 L HA 0.408 4.723 4.340 -0.041 0.000 0.284 35 L C -1.221 175.602 176.870 -0.079 0.000 1.023 35 L CA -0.423 54.435 54.840 0.030 0.000 0.810 35 L CB 1.180 43.234 42.059 -0.007 0.000 1.231 35 L HN 0.560 nan 8.230 nan 0.000 0.423 36 H N 5.053 124.105 119.070 -0.030 0.000 2.511 36 H HA 0.634 5.165 4.556 -0.042 0.000 0.328 36 H C -0.580 174.718 175.328 -0.051 0.000 1.044 36 H CA -0.460 55.566 56.048 -0.037 0.000 1.212 36 H CB 1.771 31.520 29.762 -0.021 0.000 1.428 36 H HN 0.593 nan 8.280 nan 0.000 0.483 37 V N 0.716 120.627 119.914 -0.005 0.000 3.158 37 V HA 0.581 4.676 4.120 -0.041 0.000 0.311 37 V C -0.440 175.656 176.094 0.004 0.000 1.181 37 V CA -1.187 61.103 62.300 -0.017 0.000 1.054 37 V CB 2.561 34.339 31.823 -0.075 0.000 1.085 37 V HN 0.747 nan 8.190 nan 0.000 0.446 38 K N 0.511 120.920 120.400 0.016 0.000 2.166 38 K HA 0.765 5.060 4.320 -0.041 0.000 0.245 38 K C -0.728 175.901 176.600 0.049 0.000 0.967 38 K CA -0.771 55.535 56.287 0.032 0.000 0.863 38 K CB 1.925 34.442 32.500 0.028 0.000 1.107 38 K HN 0.539 nan 8.250 nan 0.000 0.436 39 V N 1.711 121.661 119.914 0.060 0.000 2.644 39 V HA 0.080 4.175 4.120 -0.041 0.000 0.305 39 V C 1.449 177.578 176.094 0.058 0.000 1.053 39 V CA 1.909 64.255 62.300 0.076 0.000 1.186 39 V CB 0.020 31.882 31.823 0.066 0.000 0.895 39 V HN 1.152 nan 8.190 nan 0.000 0.490 40 G N 3.575 112.415 108.800 0.066 0.000 2.195 40 G HA2 -0.189 3.746 3.960 -0.041 0.000 0.246 40 G HA3 -0.189 3.746 3.960 -0.041 0.000 0.246 40 G C -0.063 174.861 174.900 0.040 0.000 0.984 40 G CA 0.068 45.191 45.100 0.038 0.000 0.633 40 G HN 0.686 nan 8.290 nan 0.000 0.525 41 D N 1.196 121.636 120.400 0.065 0.000 2.341 41 D HA 0.513 5.128 4.640 -0.041 0.000 0.245 41 D C 0.472 176.825 176.300 0.089 0.000 1.106 41 D CA 0.630 54.664 54.000 0.056 0.000 0.905 41 D CB 1.054 41.880 40.800 0.042 0.000 1.202 41 D HN 0.073 nan 8.370 nan 0.000 0.426 42 T N 1.225 115.803 114.554 0.039 0.000 2.767 42 T HA 0.385 4.710 4.350 -0.041 0.000 0.284 42 T C 0.017 174.721 174.700 0.006 0.000 0.973 42 T CA -0.606 61.508 62.100 0.023 0.000 0.996 42 T CB 1.065 69.924 68.868 -0.016 0.000 0.927 42 T HN -0.038 nan 8.240 nan 0.000 0.456 43 V N 3.905 123.827 119.914 0.012 0.000 2.472 43 V HA 0.514 4.610 4.120 -0.041 0.000 0.290 43 V C 0.286 176.229 176.094 -0.252 0.000 1.037 43 V CA -0.615 61.566 62.300 -0.199 0.000 0.908 43 V CB 1.817 33.453 31.823 -0.312 0.000 0.985 43 V HN 0.952 nan 8.190 nan 0.000 0.454 44 T N 4.397 118.774 114.554 -0.294 0.000 2.809 44 T HA 0.386 4.712 4.350 -0.041 0.000 0.284 44 T C -0.675 173.915 174.700 -0.184 0.000 0.992 44 T CA -0.308 61.731 62.100 -0.101 0.000 0.957 44 T CB 0.681 69.568 68.868 0.031 0.000 0.942 44 T HN 0.562 nan 8.240 nan 0.000 0.439 45 W N 3.602 124.935 121.300 0.055 0.000 2.316 45 W HA 0.563 5.196 4.660 -0.045 0.000 0.321 45 W C -0.281 176.260 176.519 0.037 0.000 1.203 45 W CA -0.885 56.506 57.345 0.077 0.000 1.214 45 W CB 0.726 30.258 29.460 0.121 0.000 1.169 45 W HN 0.414 nan 8.180 nan 0.000 0.561 46 I N 3.305 124.010 120.570 0.226 0.000 2.447 46 I HA 0.062 4.207 4.170 -0.041 0.000 0.287 46 I C -0.024 176.175 176.117 0.137 0.000 1.023 46 I CA -0.833 60.539 61.300 0.119 0.000 1.083 46 I CB 1.557 39.592 38.000 0.058 0.000 1.245 46 I HN 0.238 nan 8.210 nan 0.000 0.434 47 N N 5.776 124.549 118.700 0.122 0.000 2.411 47 N HA 0.179 4.895 4.740 -0.041 0.000 0.259 47 N C 0.549 176.117 175.510 0.096 0.000 1.103 47 N CA -0.102 53.028 53.050 0.134 0.000 0.954 47 N CB 0.880 39.465 38.487 0.162 0.000 1.085 47 N HN 0.371 nan 8.380 nan 0.000 0.485 48 R N 1.872 122.425 120.500 0.089 0.000 2.334 48 R HA 0.223 4.538 4.340 -0.041 0.000 0.216 48 R C -0.281 176.060 176.300 0.068 0.000 0.905 48 R CA 0.156 56.295 56.100 0.065 0.000 1.064 48 R CB 0.086 30.416 30.300 0.050 0.000 1.046 48 R HN 0.658 nan 8.270 nan 0.000 0.508 49 E N -0.550 119.709 120.200 0.100 0.000 2.235 49 E HA 0.462 4.787 4.350 -0.041 0.000 0.265 49 E C 0.226 176.856 176.600 0.050 0.000 0.940 49 E CA -0.363 56.089 56.400 0.086 0.000 0.819 49 E CB 1.615 31.405 29.700 0.150 0.000 1.206 49 E HN -0.104 nan 8.360 nan 0.000 0.409 50 A N 1.851 124.685 122.820 0.023 0.000 1.972 50 A HA -0.121 4.174 4.320 -0.041 0.000 0.219 50 A C 1.144 178.711 177.584 -0.028 0.000 1.169 50 A CA 1.031 53.069 52.037 0.002 0.000 0.635 50 A CB -0.244 18.757 19.000 0.002 0.000 0.810 50 A HN 0.557 nan 8.150 nan 0.000 0.446 51 M N 0.885 120.448 119.600 -0.062 0.000 2.219 51 M HA 0.316 4.771 4.480 -0.041 0.000 0.353 51 M C -2.717 173.429 176.300 -0.258 0.000 1.304 51 M CA -2.885 52.325 55.300 -0.150 0.000 1.115 51 M CB 0.312 32.786 32.600 -0.210 0.000 1.664 51 M HN -0.121 nan 8.290 nan 0.000 0.459 52 P HA 0.187 nan 4.420 nan 0.000 0.272 52 P C -1.269 175.847 177.300 -0.307 0.000 1.223 52 P CA 0.244 63.248 63.100 -0.160 0.000 0.784 52 P CB 0.501 32.151 31.700 -0.083 0.000 0.923 53 H N 0.835 119.918 119.070 0.023 0.000 2.980 53 H HA 0.406 4.935 4.556 -0.045 0.000 0.367 53 H C -0.151 175.164 175.328 -0.022 0.000 1.206 53 H CA -0.394 55.667 56.048 0.022 0.000 1.126 53 H CB 2.281 32.044 29.762 0.003 0.000 1.838 53 H HN 0.508 nan 8.280 nan 0.000 0.552 54 N N -0.251 118.515 118.700 0.109 0.000 3.229 54 N HA 0.398 5.114 4.740 -0.041 0.000 0.315 54 N C -1.088 174.385 175.510 -0.063 0.000 1.520 54 N CA -0.598 52.420 53.050 -0.052 0.000 0.769 54 N CB 1.396 39.793 38.487 -0.149 0.000 1.766 54 N HN 0.329 nan 8.380 nan 0.000 0.618 55 V N -3.045 116.708 119.914 -0.269 0.000 2.604 55 V HA 0.652 4.748 4.120 -0.041 0.000 0.305 55 V C -0.942 175.002 176.094 -0.250 0.000 1.043 55 V CA -0.604 61.454 62.300 -0.404 0.000 0.888 55 V CB 1.159 32.348 31.823 -1.057 0.000 0.995 55 V HN 0.986 nan 8.190 nan 0.000 0.429 56 H N 3.884 122.676 119.070 -0.464 0.000 2.934 56 H HA 0.668 5.199 4.556 -0.041 0.000 0.340 56 H C -2.077 173.007 175.328 -0.407 0.000 1.008 56 H CA -0.879 54.940 56.048 -0.381 0.000 1.317 56 H CB 1.602 31.010 29.762 -0.590 0.000 1.670 56 H HN 0.674 nan 8.280 nan 0.000 0.516 57 F N 5.522 125.603 119.950 0.220 0.000 2.426 57 F HA 0.239 4.744 4.527 -0.037 0.000 0.348 57 F C 0.382 176.346 175.800 0.275 0.000 1.124 57 F CA -0.821 57.311 58.000 0.220 0.000 1.008 57 F CB 1.296 40.395 39.000 0.165 0.000 1.139 57 F HN 0.299 nan 8.300 nan 0.000 0.452 58 V N 1.005 121.130 119.914 0.353 0.000 3.319 58 V HA 0.724 4.819 4.120 -0.041 0.000 0.303 58 V C 0.630 176.867 176.094 0.239 0.000 1.094 58 V CA -1.194 61.277 62.300 0.285 0.000 1.106 58 V CB 0.369 32.295 31.823 0.172 0.000 1.099 58 V HN 0.940 nan 8.190 nan 0.000 0.476 59 A N 1.551 124.479 122.820 0.180 0.000 2.531 59 A HA 0.496 4.791 4.320 -0.041 0.000 0.236 59 A C 1.568 179.227 177.584 0.126 0.000 1.062 59 A CA 0.607 52.723 52.037 0.133 0.000 0.760 59 A CB -0.803 18.256 19.000 0.099 0.000 0.995 59 A HN 2.826 nan 8.150 nan 0.000 0.501 60 G N 0.588 109.456 108.800 0.114 0.000 2.195 60 G HA2 -0.239 3.696 3.960 -0.041 0.000 0.246 60 G HA3 -0.239 3.696 3.960 -0.041 0.000 0.246 60 G C 0.777 175.767 174.900 0.151 0.000 0.984 60 G CA 0.656 45.822 45.100 0.111 0.000 0.633 60 G HN 1.196 nan 8.290 nan 0.000 0.525 61 V N 0.481 120.519 119.914 0.206 0.000 2.391 61 V HA 0.270 4.365 4.120 -0.041 0.000 0.237 61 V C 2.504 178.805 176.094 0.345 0.000 1.046 61 V CA 1.767 64.254 62.300 0.313 0.000 1.053 61 V CB -0.284 31.784 31.823 0.407 0.000 0.704 61 V HN 0.280 nan 8.190 nan 0.000 0.475 62 L N -0.452 120.870 121.223 0.165 0.000 2.567 62 L HA 0.479 4.794 4.340 -0.041 0.000 0.225 62 L C 0.863 177.705 176.870 -0.047 0.000 1.119 62 L CA 0.752 55.551 54.840 -0.069 0.000 0.871 62 L CB 0.081 41.924 42.059 -0.359 0.000 1.036 62 L HN 0.552 nan 8.230 nan 0.000 0.459 63 G N -1.009 107.808 108.800 0.029 0.000 2.323 63 G HA2 0.031 3.966 3.960 -0.041 0.000 0.291 63 G HA3 0.031 3.966 3.960 -0.041 0.000 0.291 63 G C -0.262 174.664 174.900 0.043 0.000 1.278 63 G CA -0.530 44.581 45.100 0.018 0.000 0.860 63 G HN -0.049 nan 8.290 nan 0.000 0.504 64 E N -0.248 119.969 120.200 0.030 0.000 2.051 64 E HA 0.140 4.465 4.350 -0.041 0.000 0.192 64 E C 1.652 178.278 176.600 0.043 0.000 0.991 64 E CA 1.174 57.595 56.400 0.036 0.000 0.799 64 E CB -0.020 29.694 29.700 0.023 0.000 0.748 64 E HN 0.685 nan 8.360 nan 0.000 0.449 65 A N 1.085 123.924 122.820 0.031 0.000 2.322 65 A HA 0.551 4.846 4.320 -0.041 0.000 0.269 65 A C 0.012 177.632 177.584 0.060 0.000 1.094 65 A CA -0.095 51.964 52.037 0.037 0.000 0.807 65 A CB 0.534 19.543 19.000 0.014 0.000 1.047 65 A HN 0.219 nan 8.150 nan 0.000 0.487 66 A N 0.483 123.351 122.820 0.081 0.000 2.531 66 A HA 0.403 4.698 4.320 -0.041 0.000 0.236 66 A C -0.046 177.572 177.584 0.057 0.000 1.062 66 A CA -0.024 52.087 52.037 0.123 0.000 0.760 66 A CB -0.143 18.948 19.000 0.152 0.000 0.995 66 A HN 1.518 nan 8.150 nan 0.000 0.501 67 L N 2.526 123.810 121.223 0.103 0.000 2.283 67 L HA 0.408 4.724 4.340 -0.041 0.000 0.281 67 L C 0.094 176.954 176.870 -0.016 0.000 1.033 67 L CA -0.105 54.758 54.840 0.039 0.000 0.848 67 L CB 0.506 42.574 42.059 0.014 0.000 1.226 67 L HN 0.676 nan 8.230 nan 0.000 0.429 68 K N 4.191 124.464 120.400 -0.212 0.000 2.300 68 K HA 0.548 4.844 4.320 -0.041 0.000 0.264 68 K C 0.224 176.655 176.600 -0.281 0.000 1.083 68 K CA -0.416 55.608 56.287 -0.440 0.000 0.958 68 K CB 0.507 32.654 32.500 -0.588 0.000 1.318 68 K HN 0.847 nan 8.250 nan 0.000 0.448 69 G N 4.282 112.913 108.800 -0.283 0.000 2.636 69 G HA2 0.169 4.104 3.960 -0.041 0.000 0.246 69 G HA3 0.169 4.104 3.960 -0.041 0.000 0.246 69 G C -2.350 172.269 174.900 -0.469 0.000 1.216 69 G CA -1.013 43.794 45.100 -0.488 0.000 0.854 69 G HN 0.484 nan 8.290 nan 0.000 0.572 70 P HA 0.116 nan 4.420 nan 0.000 0.274 70 P C -0.156 176.975 177.300 -0.281 0.000 1.231 70 P CA -0.388 62.516 63.100 -0.327 0.000 0.790 70 P CB 0.761 32.301 31.700 -0.266 0.000 0.951 71 M N 2.440 121.942 119.600 -0.163 0.000 2.268 71 M HA 0.184 4.640 4.480 -0.041 0.000 0.349 71 M C 0.562 176.817 176.300 -0.076 0.000 1.485 71 M CA 0.569 55.805 55.300 -0.106 0.000 1.094 71 M CB -0.936 31.617 32.600 -0.078 0.000 1.843 71 M HN 0.349 nan 8.290 nan 0.000 0.460 72 M N 3.725 123.299 119.600 -0.044 0.000 2.146 72 M HA 0.204 4.659 4.480 -0.041 0.000 0.357 72 M C 0.691 176.994 176.300 0.006 0.000 1.261 72 M CA -0.289 55.005 55.300 -0.009 0.000 1.106 72 M CB 0.753 33.372 32.600 0.032 0.000 1.612 72 M HN 0.380 nan 8.290 nan 0.000 0.470 73 K N 2.263 122.662 120.400 -0.000 0.000 2.140 73 K HA 0.248 4.544 4.320 -0.041 0.000 0.237 73 K C -0.134 176.478 176.600 0.020 0.000 1.045 73 K CA -0.427 55.862 56.287 0.003 0.000 0.896 73 K CB 0.349 32.850 32.500 0.001 0.000 1.122 73 K HN 0.519 nan 8.250 nan 0.000 0.503 74 K N 1.926 122.338 120.400 0.021 0.000 2.484 74 K HA -0.123 4.172 4.320 -0.041 0.000 0.280 74 K C -0.403 176.214 176.600 0.028 0.000 1.013 74 K CA 0.620 56.926 56.287 0.032 0.000 1.029 74 K CB 0.253 32.769 32.500 0.026 0.000 0.902 74 K HN 0.397 nan 8.250 nan 0.000 0.481 75 E N 1.232 121.452 120.200 0.033 0.000 2.637 75 E HA -0.239 4.086 4.350 -0.041 0.000 0.265 75 E C -0.919 175.686 176.600 0.008 0.000 1.073 75 E CA 1.046 57.461 56.400 0.025 0.000 0.778 75 E CB -1.213 28.503 29.700 0.026 0.000 1.362 75 E HN 0.697 nan 8.360 nan 0.000 0.413 76 Q N -0.910 118.887 119.800 -0.004 0.000 2.241 76 Q HA 0.788 5.104 4.340 -0.041 0.000 0.262 76 Q C -0.197 175.741 176.000 -0.103 0.000 1.014 76 Q CA -0.273 55.495 55.803 -0.057 0.000 0.885 76 Q CB 2.242 30.958 28.738 -0.036 0.000 1.311 76 Q HN 0.197 nan 8.270 nan 0.000 0.461 77 A N 1.091 123.728 122.820 -0.305 0.000 2.469 77 A HA 0.749 5.045 4.320 -0.041 0.000 0.299 77 A C -2.095 175.192 177.584 -0.496 0.000 1.098 77 A CA -0.434 51.354 52.037 -0.414 0.000 0.737 77 A CB 1.534 20.149 19.000 -0.642 0.000 1.312 77 A HN 0.660 nan 8.150 nan 0.000 0.414 78 Y N 0.281 120.421 120.300 -0.266 0.000 2.482 78 Y HA 0.597 5.122 4.550 -0.042 0.000 0.334 78 Y C -0.667 175.396 175.900 0.273 0.000 1.091 78 Y CA -0.424 57.684 58.100 0.013 0.000 1.027 78 Y CB 2.064 40.554 38.460 0.051 0.000 1.306 78 Y HN 0.681 nan 8.280 nan 0.000 0.446 79 S N 5.527 121.091 115.700 -0.227 0.000 2.566 79 S HA 0.811 5.256 4.470 -0.041 0.000 0.298 79 S C -1.419 172.959 174.600 -0.371 0.000 1.083 79 S CA -0.791 57.346 58.200 -0.106 0.000 0.978 79 S CB 1.528 64.759 63.200 0.052 0.000 1.073 79 S HN 0.579 nan 8.310 nan 0.000 0.491 80 L N 1.674 122.821 121.223 -0.127 0.000 2.408 80 L HA 0.508 4.824 4.340 -0.041 0.000 0.268 80 L C -0.633 176.053 176.870 -0.308 0.000 0.986 80 L CA -0.613 54.040 54.840 -0.312 0.000 0.820 80 L CB 2.411 44.220 42.059 -0.418 0.000 1.303 80 L HN 0.531 nan 8.230 nan 0.000 0.411 81 T N 2.412 116.750 114.554 -0.360 0.000 2.743 81 T HA 0.488 4.813 4.350 -0.041 0.000 0.292 81 T C -0.450 174.048 174.700 -0.337 0.000 0.972 81 T CA -0.200 61.764 62.100 -0.226 0.000 0.967 81 T CB 0.123 68.904 68.868 -0.144 0.000 0.926 81 T HN 0.077 nan 8.240 nan 0.000 0.459 82 F N 2.551 122.432 119.950 -0.116 0.000 2.420 82 F HA 0.319 4.821 4.527 -0.042 0.000 0.352 82 F C 1.879 177.628 175.800 -0.084 0.000 1.108 82 F CA -0.638 57.277 58.000 -0.142 0.000 1.162 82 F CB 1.295 40.227 39.000 -0.113 0.000 1.118 82 F HN 0.597 nan 8.300 nan 0.000 0.510 83 T N -1.681 112.891 114.554 0.029 0.000 3.044 83 T HA 0.221 4.546 4.350 -0.041 0.000 0.260 83 T C 0.059 174.798 174.700 0.066 0.000 1.019 83 T CA -0.211 61.904 62.100 0.026 0.000 0.921 83 T CB -0.033 68.817 68.868 -0.030 0.000 1.053 83 T HN 0.612 nan 8.240 nan 0.000 0.533 84 E N 0.436 120.710 120.200 0.124 0.000 2.343 84 E HA 0.622 4.947 4.350 -0.041 0.000 0.278 84 E C -1.022 175.729 176.600 0.252 0.000 0.910 84 E CA -0.992 55.502 56.400 0.156 0.000 0.757 84 E CB 2.048 31.837 29.700 0.149 0.000 1.218 84 E HN 0.302 nan 8.360 nan 0.000 0.435 85 A N 2.189 125.115 122.820 0.176 0.000 2.483 85 A HA 0.656 4.951 4.320 -0.041 0.000 0.238 85 A C 0.564 178.227 177.584 0.133 0.000 1.070 85 A CA 0.964 53.090 52.037 0.149 0.000 0.770 85 A CB 0.256 19.300 19.000 0.074 0.000 1.008 85 A HN 0.841 nan 8.150 nan 0.000 0.497 86 G N -0.547 108.251 108.800 -0.003 0.000 2.341 86 G HA2 0.469 4.404 3.960 -0.041 0.000 0.293 86 G HA3 0.469 4.404 3.960 -0.041 0.000 0.293 86 G C -0.921 173.659 174.900 -0.533 0.000 1.298 86 G CA -0.143 44.760 45.100 -0.329 0.000 0.868 86 G HN 0.945 nan 8.290 nan 0.000 0.540 87 T N 0.784 114.943 114.554 -0.657 0.000 2.809 87 T HA 0.603 4.929 4.350 -0.041 0.000 0.284 87 T C -1.549 172.872 174.700 -0.466 0.000 0.992 87 T CA -0.036 61.807 62.100 -0.429 0.000 0.957 87 T CB 0.808 69.557 68.868 -0.200 0.000 0.942 87 T HN 0.392 nan 8.240 nan 0.000 0.439 88 Y N 1.923 122.316 120.300 0.156 0.000 2.447 88 Y HA 0.359 4.884 4.550 -0.042 0.000 0.325 88 Y C 0.120 176.275 175.900 0.423 0.000 0.976 88 Y CA -1.434 56.877 58.100 0.352 0.000 1.280 88 Y CB 0.574 39.320 38.460 0.476 0.000 1.104 88 Y HN 0.503 nan 8.280 nan 0.000 0.486 89 D N 2.712 123.328 120.400 0.359 0.000 2.345 89 D HA 0.251 4.867 4.640 -0.041 0.000 0.247 89 D C -0.461 175.862 176.300 0.037 0.000 1.108 89 D CA 0.371 54.452 54.000 0.134 0.000 0.894 89 D CB 0.798 41.627 40.800 0.050 0.000 1.203 89 D HN 0.515 nan 8.370 nan 0.000 0.430 90 Y N -1.471 118.630 120.300 -0.332 0.000 2.655 90 Y HA 0.618 5.145 4.550 -0.039 0.000 0.336 90 Y C -0.585 175.142 175.900 -0.288 0.000 1.154 90 Y CA -1.114 56.581 58.100 -0.676 0.000 1.055 90 Y CB 1.402 38.929 38.460 -1.555 0.000 1.295 90 Y HN 0.490 nan 8.280 nan 0.000 0.465 91 H N -0.501 118.465 119.070 -0.174 0.000 2.966 91 H HA 0.540 5.070 4.556 -0.043 0.000 0.330 91 H C -1.445 173.950 175.328 0.112 0.000 1.292 91 H CA -1.300 54.723 56.048 -0.043 0.000 1.127 91 H CB 1.539 31.223 29.762 -0.129 0.000 1.863 91 H HN 1.070 nan 8.280 nan 0.000 0.543 92 C N 2.249 121.650 119.300 0.169 0.000 2.347 92 C HA 0.244 4.679 4.460 -0.041 0.000 0.353 92 C C 1.829 176.875 174.990 0.093 0.000 1.273 92 C CA 0.364 59.441 59.018 0.097 0.000 1.861 92 C CB -0.493 27.310 27.740 0.105 0.000 2.420 92 C HN 0.871 nan 8.230 nan 0.000 0.542 93 T N 4.097 118.676 114.554 0.042 0.000 2.684 93 T HA -0.160 4.166 4.350 -0.041 0.000 0.267 93 T C 1.901 176.620 174.700 0.032 0.000 1.036 93 T CA 2.107 64.293 62.100 0.143 0.000 1.148 93 T CB -0.163 68.791 68.868 0.143 0.000 0.863 93 T HN 0.923 nan 8.240 nan 0.000 0.436 94 A N 0.726 123.485 122.820 -0.102 0.000 1.968 94 A HA 0.016 4.312 4.320 -0.041 0.000 0.217 94 A C 0.784 178.046 177.584 -0.536 0.000 1.169 94 A CA 0.883 52.714 52.037 -0.342 0.000 0.638 94 A CB -0.305 18.396 19.000 -0.498 0.000 0.812 94 A HN 0.686 nan 8.150 nan 0.000 0.446 95 H N -1.183 117.809 119.070 -0.130 0.000 2.348 95 H HA 0.257 4.792 4.556 -0.035 0.000 0.232 95 H C -2.195 172.786 175.328 -0.578 0.000 1.419 95 H CA -1.558 54.236 56.048 -0.423 0.000 1.416 95 H CB 0.734 30.129 29.762 -0.612 0.000 1.510 95 H HN 0.250 nan 8.280 nan 0.000 0.507 96 P HA -0.181 nan 4.420 nan 0.000 0.231 96 P C 1.172 178.413 177.300 -0.098 0.000 1.158 96 P CA 0.656 63.708 63.100 -0.081 0.000 0.763 96 P CB -0.208 31.432 31.700 -0.099 0.000 0.805 97 F N -1.543 118.444 119.950 0.060 0.000 2.451 97 F HA 0.096 4.618 4.527 -0.008 0.000 0.299 97 F C 1.089 176.912 175.800 0.039 0.000 1.101 97 F CA -0.124 57.895 58.000 0.032 0.000 1.436 97 F CB -1.639 37.377 39.000 0.027 0.000 1.074 97 F HN -0.267 nan 8.300 nan 0.000 0.553 98 M N 2.937 122.346 119.600 -0.318 0.000 2.156 98 M HA 0.310 4.766 4.480 -0.041 0.000 0.345 98 M C -0.405 175.959 176.300 0.106 0.000 1.398 98 M CA 0.392 55.603 55.300 -0.149 0.000 1.148 98 M CB 0.586 32.927 32.600 -0.432 0.000 1.663 98 M HN 0.009 nan 8.290 nan 0.000 0.464 99 R N 2.033 122.621 120.500 0.147 0.000 2.686 99 R HA 0.853 5.168 4.340 -0.041 0.000 0.286 99 R C -0.364 175.864 176.300 -0.121 0.000 0.969 99 R CA -0.718 55.388 56.100 0.009 0.000 0.898 99 R CB 2.341 32.620 30.300 -0.035 0.000 1.183 99 R HN 0.866 nan 8.270 nan 0.000 0.456 100 G N 0.822 109.203 108.800 -0.700 0.000 2.687 100 G HA2 0.605 4.540 3.960 -0.041 0.000 0.291 100 G HA3 0.605 4.540 3.960 -0.041 0.000 0.291 100 G C -1.565 172.818 174.900 -0.862 0.000 1.420 100 G CA -0.753 43.840 45.100 -0.844 0.000 0.796 100 G HN 0.490 nan 8.290 nan 0.000 0.485 101 K N -1.428 118.802 120.400 -0.284 0.000 2.532 101 K HA 0.709 5.004 4.320 -0.041 0.000 0.265 101 K C -1.800 174.943 176.600 0.239 0.000 0.948 101 K CA -0.898 55.419 56.287 0.049 0.000 0.842 101 K CB 2.398 34.892 32.500 -0.010 0.000 1.392 101 K HN 0.361 nan 8.250 nan 0.000 0.436 102 V N 2.100 122.199 119.914 0.309 0.000 2.357 102 V HA 0.285 4.380 4.120 -0.041 0.000 0.284 102 V C -0.601 175.458 176.094 -0.059 0.000 1.018 102 V CA -0.876 61.460 62.300 0.059 0.000 0.841 102 V CB 1.483 33.235 31.823 -0.119 0.000 0.991 102 V HN 0.583 nan 8.190 nan 0.000 0.437 103 V N 6.115 125.881 119.914 -0.246 0.000 2.364 103 V HA 0.351 4.446 4.120 -0.041 0.000 0.272 103 V C 0.013 175.992 176.094 -0.192 0.000 1.036 103 V CA -0.453 61.675 62.300 -0.287 0.000 0.880 103 V CB 1.582 33.050 31.823 -0.591 0.000 0.991 103 V HN 0.624 nan 8.190 nan 0.000 0.460 104 V N 5.608 125.479 119.914 -0.072 0.000 2.370 104 V HA 0.451 4.547 4.120 -0.041 0.000 0.279 104 V C 0.172 176.285 176.094 0.032 0.000 1.029 104 V CA -0.501 61.796 62.300 -0.004 0.000 0.870 104 V CB 1.212 33.108 31.823 0.121 0.000 0.984 104 V HN 0.926 nan 8.190 nan 0.000 0.451 105 E N 0.000 120.223 120.200 0.038 0.000 2.725 105 E HA 0.000 4.325 4.350 -0.041 0.000 0.291 105 E CA 0.000 56.428 56.400 0.047 0.000 0.976 105 E CB 0.000 29.739 29.700 0.066 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440