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 3izs_1_k DATA FIRST_RESID 24 DATA SEQUENCE PKISYKKGAA SNRTKFVRSL VREIAGLSPY ERRLIDLIRN SGEKRARKVA DATA SEQUENCE KKRLGSFTRA KAKVEEMNNI IAASRRH 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 24 P HA 0.000 nan 4.420 nan 0.000 0.000 24 P C 0.000 177.273 177.300 -0.044 0.000 0.000 24 P CA 0.000 63.081 63.100 -0.032 0.000 0.000 24 P CB 0.000 31.696 31.700 -0.007 0.000 0.000 25 K N 0.536 120.921 120.400 -0.026 0.000 2.118 25 K HA 0.485 4.805 4.320 0.000 0.000 0.264 25 K C 1.228 177.813 176.600 -0.026 0.000 1.000 25 K CA -0.593 55.687 56.287 -0.011 0.000 0.929 25 K CB 1.128 33.633 32.500 0.008 0.000 1.021 25 K HN 0.181 nan 8.250 nan 0.000 0.463 26 I N -0.140 120.439 120.570 0.015 0.000 2.119 26 I HA -0.280 3.890 4.170 0.000 0.000 0.161 26 I C 1.469 177.498 176.117 -0.147 0.000 1.445 26 I CA 0.549 61.858 61.300 0.015 0.000 0.546 26 I CB -0.292 37.817 38.000 0.182 0.000 1.923 26 I HN 0.719 nan 8.210 nan 0.000 1.167 27 S N -1.597 113.982 115.700 -0.201 0.000 3.226 27 S HA 0.345 4.815 4.470 0.000 0.000 0.195 27 S C -0.053 174.193 174.600 -0.589 0.000 0.793 27 S CA -0.361 57.660 58.200 -0.299 0.000 0.816 27 S CB 0.071 63.188 63.200 -0.138 0.000 0.847 27 S HN 0.723 nan 8.310 nan 0.000 0.630 28 Y N 0.110 120.398 120.300 -0.021 0.000 3.008 28 Y HA 0.660 5.210 4.550 0.000 0.000 0.306 28 Y C -0.961 174.927 175.900 -0.021 0.000 1.643 28 Y CA -1.772 56.315 58.100 -0.023 0.000 1.087 28 Y CB 0.572 39.023 38.460 -0.016 0.000 1.760 28 Y HN -0.111 nan 8.280 nan 0.000 0.438 29 K N 0.984 121.503 120.400 0.199 0.000 2.166 29 K HA 0.634 4.954 4.320 0.000 0.000 0.245 29 K C -1.192 175.449 176.600 0.068 0.000 0.967 29 K CA -0.958 55.408 56.287 0.132 0.000 0.863 29 K CB 1.647 34.165 32.500 0.029 0.000 1.107 29 K HN 0.583 nan 8.250 nan 0.000 0.436 30 K N -1.348 119.083 120.400 0.052 0.000 9.434 30 K HA -0.138 4.182 4.320 0.000 0.000 1.116 30 K C 0.009 176.628 176.600 0.032 0.000 2.320 30 K CA 0.235 56.538 56.287 0.028 0.000 0.950 30 K CB -1.186 31.321 32.500 0.012 0.000 1.779 30 K HN 0.929 nan 8.250 nan 0.000 0.391 31 G N -0.581 108.227 108.800 0.013 0.000 2.607 31 G HA2 0.456 4.416 3.960 0.000 0.000 0.162 31 G HA3 0.456 4.416 3.960 0.000 0.000 0.162 31 G C 0.909 175.802 174.900 -0.012 0.000 1.583 31 G CA 0.646 45.751 45.100 0.008 0.000 0.779 31 G HN 0.709 nan 8.290 nan 0.000 0.747 32 A N 0.891 123.712 122.820 0.001 0.000 1.933 32 A HA 0.315 4.635 4.320 0.000 0.000 0.218 32 A C 2.698 180.280 177.584 -0.003 0.000 1.175 32 A CA 2.687 54.727 52.037 0.005 0.000 0.628 32 A CB -0.900 18.113 19.000 0.021 0.000 0.814 32 A HN 1.213 nan 8.150 nan 0.000 0.444 33 A N 0.351 123.170 122.820 -0.002 0.000 1.933 33 A HA -0.108 4.212 4.320 0.000 0.000 0.218 33 A C 2.510 180.078 177.584 -0.027 0.000 1.175 33 A CA 2.387 54.421 52.037 -0.006 0.000 0.628 33 A CB -0.889 18.110 19.000 -0.001 0.000 0.814 33 A HN 0.973 nan 8.150 nan 0.000 0.444 34 S N 0.418 116.093 115.700 -0.042 0.000 2.371 34 S HA -0.158 4.312 4.470 0.000 0.000 0.224 34 S C 1.691 176.201 174.600 -0.150 0.000 1.029 34 S CA 1.157 59.313 58.200 -0.072 0.000 0.978 34 S CB -0.659 62.508 63.200 -0.054 0.000 0.833 34 S HN 0.542 nan 8.310 nan 0.000 0.466 35 N N 2.108 120.704 118.700 -0.174 0.000 2.149 35 N HA -0.036 4.704 4.740 0.000 0.000 0.188 35 N C 1.860 177.142 175.510 -0.379 0.000 1.019 35 N CA 1.311 54.145 53.050 -0.360 0.000 0.857 35 N CB -0.469 37.883 38.487 -0.224 0.000 0.997 35 N HN 0.532 nan 8.380 nan 0.000 0.426 36 R N 0.070 120.511 120.500 -0.098 0.000 2.075 36 R HA -0.063 4.277 4.340 0.000 0.000 0.232 36 R C 2.321 178.622 176.300 0.002 0.000 1.126 36 R CA 1.724 57.841 56.100 0.030 0.000 0.963 36 R CB -0.573 29.753 30.300 0.044 0.000 0.858 36 R HN 0.477 nan 8.270 nan 0.000 0.435 37 T N -0.505 114.019 114.554 -0.051 0.000 2.746 37 T HA -0.137 4.213 4.350 0.000 0.000 0.267 37 T C 1.720 176.381 174.700 -0.066 0.000 1.039 37 T CA 1.122 63.197 62.100 -0.042 0.000 1.142 37 T CB -0.111 68.734 68.868 -0.038 0.000 0.866 37 T HN 0.194 nan 8.240 nan 0.000 0.444 38 K N 0.223 120.512 120.400 -0.186 0.000 2.057 38 K HA 0.032 4.352 4.320 0.000 0.000 0.207 38 K C 1.987 178.542 176.600 -0.076 0.000 1.049 38 K CA 1.341 57.499 56.287 -0.215 0.000 0.931 38 K CB -0.335 31.899 32.500 -0.445 0.000 0.714 38 K HN 0.327 nan 8.250 nan 0.000 0.440 39 F N 0.408 120.356 119.950 -0.004 0.000 2.259 39 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 39 F C 2.224 178.021 175.800 -0.005 0.000 1.088 39 F CA 0.414 58.412 58.000 -0.004 0.000 1.358 39 F CB -0.914 38.085 39.000 -0.001 0.000 1.040 39 F HN -0.236 nan 8.300 nan 0.000 0.505 40 V N 0.027 120.037 119.914 0.159 0.000 2.453 40 V HA -0.213 3.907 4.120 0.000 0.000 0.247 40 V C 2.422 178.554 176.094 0.063 0.000 1.048 40 V CA 1.540 63.895 62.300 0.091 0.000 1.049 40 V CB -0.456 31.401 31.823 0.056 0.000 0.672 40 V HN 0.194 nan 8.190 nan 0.000 0.457 41 R N 0.782 121.311 120.500 0.047 0.000 2.075 41 R HA -0.135 4.205 4.340 0.000 0.000 0.232 41 R C 2.611 178.932 176.300 0.036 0.000 1.126 41 R CA 1.685 57.801 56.100 0.027 0.000 0.963 41 R CB -0.604 29.699 30.300 0.006 0.000 0.858 41 R HN 0.691 nan 8.270 nan 0.000 0.435 42 S N 1.369 117.110 115.700 0.068 0.000 2.370 42 S HA -0.149 4.321 4.470 0.000 0.000 0.226 42 S C 2.071 176.699 174.600 0.046 0.000 1.033 42 S CA 1.126 59.367 58.200 0.069 0.000 1.011 42 S CB -0.641 62.632 63.200 0.122 0.000 0.852 42 S HN 0.214 nan 8.310 nan 0.000 0.457 43 L N 1.150 122.404 121.223 0.051 0.000 2.012 43 L HA -0.090 4.250 4.340 0.000 0.000 0.210 43 L C 2.754 179.634 176.870 0.017 0.000 1.073 43 L CA 1.249 56.106 54.840 0.028 0.000 0.748 43 L CB -1.040 41.036 42.059 0.028 0.000 0.891 43 L HN 0.245 nan 8.230 nan 0.000 0.431 44 V N -0.096 119.829 119.914 0.018 0.000 2.295 44 V HA -0.273 3.847 4.120 0.000 0.000 0.246 44 V C 2.675 178.769 176.094 0.001 0.000 1.049 44 V CA 1.767 64.072 62.300 0.007 0.000 1.024 44 V CB -0.707 31.120 31.823 0.007 0.000 0.648 44 V HN 0.420 nan 8.190 nan 0.000 0.447 45 R N -0.076 120.426 120.500 0.003 0.000 2.073 45 R HA -0.176 4.164 4.340 0.000 0.000 0.234 45 R C 2.330 178.626 176.300 -0.007 0.000 1.134 45 R CA 1.751 57.849 56.100 -0.004 0.000 0.952 45 R CB -0.366 29.933 30.300 -0.002 0.000 0.850 45 R HN 0.621 nan 8.270 nan 0.000 0.433 46 E N 0.669 120.868 120.200 -0.002 0.000 2.051 46 E HA -0.167 4.183 4.350 0.000 0.000 0.192 46 E C 2.075 178.671 176.600 -0.006 0.000 0.991 46 E CA 1.084 57.481 56.400 -0.005 0.000 0.799 46 E CB -0.107 29.592 29.700 -0.002 0.000 0.748 46 E HN 0.310 nan 8.360 nan 0.000 0.449 47 I N 0.942 121.509 120.570 -0.006 0.000 2.226 47 I HA -0.269 3.901 4.170 0.000 0.000 0.245 47 I C 2.496 178.599 176.117 -0.023 0.000 1.100 47 I CA 0.923 62.216 61.300 -0.010 0.000 1.374 47 I CB -0.286 37.709 38.000 -0.007 0.000 1.057 47 I HN 0.105 nan 8.210 nan 0.000 0.413 48 A N 0.727 123.533 122.820 -0.024 0.000 1.969 48 A HA -0.097 4.223 4.320 0.000 0.000 0.218 48 A C 2.397 179.954 177.584 -0.044 0.000 1.169 48 A CA 1.727 53.742 52.037 -0.036 0.000 0.635 48 A CB -1.225 17.759 19.000 -0.027 0.000 0.810 48 A HN 0.468 nan 8.150 nan 0.000 0.445 49 G N -0.189 108.592 108.800 -0.031 0.000 2.408 49 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 49 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 49 G C 1.567 176.454 174.900 -0.021 0.000 1.150 49 G CA 0.966 46.051 45.100 -0.025 0.000 0.776 49 G HN 0.518 nan 8.290 nan 0.000 0.542 50 L N 1.547 122.761 121.223 -0.015 0.000 2.017 50 L HA -0.058 4.282 4.340 0.000 0.000 0.208 50 L C 2.882 179.715 176.870 -0.062 0.000 1.073 50 L CA 2.110 56.953 54.840 0.005 0.000 0.745 50 L CB -0.351 41.718 42.059 0.017 0.000 0.894 50 L HN 0.315 nan 8.230 nan 0.000 0.432 51 S N -1.091 114.538 115.700 -0.118 0.000 2.711 51 S HA 0.102 4.572 4.470 0.000 0.000 0.237 51 S C -1.703 172.654 174.600 -0.406 0.000 0.971 51 S CA 0.170 58.233 58.200 -0.228 0.000 0.964 51 S CB -0.708 62.405 63.200 -0.145 0.000 0.775 51 S HN 0.556 nan 8.310 nan 0.000 0.540 52 P HA 0.399 nan 4.420 nan 0.000 0.372 52 P C -0.580 176.597 177.300 -0.205 0.000 1.372 52 P CA -0.317 62.542 63.100 -0.402 0.000 1.527 52 P CB 0.436 32.035 31.700 -0.168 0.000 1.689 53 Y N 0.113 120.410 120.300 -0.005 0.000 2.893 53 Y HA -0.338 4.212 4.550 0.000 0.000 0.457 53 Y C 1.642 177.538 175.900 -0.006 0.000 1.230 53 Y CA 0.382 58.479 58.100 -0.005 0.000 2.305 53 Y CB -1.803 36.655 38.460 -0.004 0.000 1.665 53 Y HN 0.016 nan 8.280 nan 0.000 0.615 54 E N -2.398 117.909 120.200 0.179 0.000 4.113 54 E HA -0.320 4.030 4.350 0.000 0.000 0.149 54 E C 1.666 178.302 176.600 0.061 0.000 0.938 54 E CA 0.918 57.369 56.400 0.086 0.000 2.745 54 E CB -1.265 28.467 29.700 0.054 0.000 1.513 54 E HN 0.731 nan 8.360 nan 0.000 0.633 55 R N 2.646 123.183 120.500 0.061 0.000 2.234 55 R HA -0.313 4.027 4.340 0.000 0.000 0.262 55 R C 2.096 178.407 176.300 0.018 0.000 1.150 55 R CA 2.956 59.077 56.100 0.036 0.000 0.981 55 R CB -0.883 29.432 30.300 0.024 0.000 0.899 55 R HN 0.409 nan 8.270 nan 0.000 0.458 56 R N 1.369 121.877 120.500 0.013 0.000 2.083 56 R HA -0.057 4.283 4.340 0.000 0.000 0.237 56 R C 2.676 178.974 176.300 -0.005 0.000 1.137 56 R CA 1.967 58.067 56.100 -0.000 0.000 0.951 56 R CB -1.099 29.202 30.300 0.002 0.000 0.851 56 R HN 0.289 nan 8.270 nan 0.000 0.434 57 L N 0.668 121.893 121.223 0.003 0.000 2.079 57 L HA -0.131 4.209 4.340 0.000 0.000 0.210 57 L C 2.545 179.414 176.870 -0.001 0.000 1.081 57 L CA 1.326 56.167 54.840 0.002 0.000 0.752 57 L CB -0.809 41.254 42.059 0.007 0.000 0.896 57 L HN 0.168 nan 8.230 nan 0.000 0.433 58 I N 0.125 120.696 120.570 0.002 0.000 2.315 58 I HA -0.234 3.936 4.170 0.000 0.000 0.248 58 I C 2.034 178.145 176.117 -0.011 0.000 1.117 58 I CA 1.126 62.425 61.300 -0.003 0.000 1.404 58 I CB -0.438 37.561 38.000 -0.001 0.000 1.071 58 I HN 0.233 nan 8.210 nan 0.000 0.419 59 D N 1.231 121.623 120.400 -0.014 0.000 2.123 59 D HA -0.168 4.472 4.640 0.000 0.000 0.196 59 D C 2.303 178.587 176.300 -0.027 0.000 0.992 59 D CA 1.272 55.258 54.000 -0.023 0.000 0.833 59 D CB -0.286 40.495 40.800 -0.032 0.000 0.954 59 D HN 0.248 nan 8.370 nan 0.000 0.455 60 L N 0.039 121.246 121.223 -0.026 0.000 2.017 60 L HA -0.143 4.197 4.340 0.000 0.000 0.208 60 L C 2.410 179.270 176.870 -0.017 0.000 1.073 60 L CA 0.898 55.723 54.840 -0.024 0.000 0.745 60 L CB -0.361 41.687 42.059 -0.019 0.000 0.894 60 L HN 0.060 nan 8.230 nan 0.000 0.432 61 I N -1.211 119.351 120.570 -0.012 0.000 2.286 61 I HA -0.194 3.976 4.170 0.000 0.000 0.245 61 I C 2.771 178.880 176.117 -0.013 0.000 1.104 61 I CA 0.725 62.018 61.300 -0.010 0.000 1.397 61 I CB -0.333 37.663 38.000 -0.007 0.000 1.072 61 I HN 0.177 nan 8.210 nan 0.000 0.417 62 R N 1.408 121.898 120.500 -0.015 0.000 2.081 62 R HA -0.163 4.177 4.340 0.000 0.000 0.235 62 R C 2.013 178.304 176.300 -0.015 0.000 1.131 62 R CA 1.757 57.846 56.100 -0.017 0.000 0.960 62 R CB -1.251 29.038 30.300 -0.019 0.000 0.856 62 R HN 0.620 nan 8.270 nan 0.000 0.436 63 N N 0.539 119.229 118.700 -0.017 0.000 2.120 63 N HA -0.159 4.581 4.740 0.000 0.000 0.188 63 N C 1.656 177.158 175.510 -0.014 0.000 1.024 63 N CA 2.036 55.076 53.050 -0.016 0.000 0.852 63 N CB -0.231 38.243 38.487 -0.021 0.000 1.003 63 N HN 0.171 nan 8.380 nan 0.000 0.424 64 S N 0.117 115.810 115.700 -0.013 0.000 2.383 64 S HA 0.004 4.474 4.470 0.000 0.000 0.227 64 S C 1.882 176.477 174.600 -0.008 0.000 1.026 64 S CA 0.941 59.135 58.200 -0.009 0.000 0.981 64 S CB -1.050 62.145 63.200 -0.008 0.000 0.818 64 S HN 0.458 nan 8.310 nan 0.000 0.472 65 G N 1.069 109.863 108.800 -0.009 0.000 3.452 65 G HA2 0.473 4.433 3.960 0.000 0.000 0.258 65 G HA3 0.473 4.433 3.960 0.000 0.000 0.258 65 G C -0.139 174.755 174.900 -0.010 0.000 1.305 65 G CA -0.415 44.679 45.100 -0.009 0.000 1.514 65 G HN 0.612 nan 8.290 nan 0.000 0.593 66 E N -1.391 118.804 120.200 -0.009 0.000 2.442 66 E HA 0.199 4.549 4.350 0.000 0.000 0.278 66 E C 0.243 176.838 176.600 -0.009 0.000 1.082 66 E CA -0.925 55.470 56.400 -0.009 0.000 0.861 66 E CB 1.099 30.793 29.700 -0.011 0.000 1.462 66 E HN -0.057 nan 8.360 nan 0.000 0.458 67 K N 0.750 121.145 120.400 -0.009 0.000 2.026 67 K HA -0.020 4.300 4.320 0.000 0.000 0.208 67 K C -0.286 176.309 176.600 -0.009 0.000 1.048 67 K CA 1.177 57.459 56.287 -0.008 0.000 0.929 67 K CB -0.077 32.418 32.500 -0.009 0.000 0.713 67 K HN 0.404 nan 8.250 nan 0.000 0.439 68 R N -0.974 119.520 120.500 -0.010 0.000 2.672 68 R HA -0.116 4.224 4.340 0.000 0.000 0.302 68 R C -0.296 175.997 176.300 -0.012 0.000 1.006 68 R CA 0.178 56.271 56.100 -0.010 0.000 0.627 68 R CB -1.870 28.425 30.300 -0.008 0.000 1.586 68 R HN 0.482 nan 8.270 nan 0.000 0.406 69 A N 0.772 123.583 122.820 -0.015 0.000 1.696 69 A HA 0.190 4.510 4.320 0.000 0.000 0.184 69 A C 1.455 179.025 177.584 -0.023 0.000 1.658 69 A CA -0.020 52.006 52.037 -0.018 0.000 1.194 69 A CB 0.109 19.098 19.000 -0.018 0.000 1.036 69 A HN 0.300 nan 8.150 nan 0.000 0.579 70 R N 1.145 121.628 120.500 -0.029 0.000 2.081 70 R HA -0.079 4.261 4.340 0.000 0.000 0.235 70 R C 1.957 178.238 176.300 -0.032 0.000 1.131 70 R CA 1.721 57.798 56.100 -0.038 0.000 0.960 70 R CB -0.326 29.948 30.300 -0.043 0.000 0.856 70 R HN 0.505 nan 8.270 nan 0.000 0.436 71 K N 0.354 120.740 120.400 -0.024 0.000 2.097 71 K HA -0.068 4.252 4.320 0.000 0.000 0.205 71 K C 2.117 178.707 176.600 -0.017 0.000 1.050 71 K CA 1.351 57.628 56.287 -0.018 0.000 0.938 71 K CB -0.156 32.335 32.500 -0.016 0.000 0.718 71 K HN 0.026 nan 8.250 nan 0.000 0.442 72 V N 1.754 121.657 119.914 -0.017 0.000 2.358 72 V HA -0.230 3.890 4.120 0.000 0.000 0.246 72 V C 2.494 178.578 176.094 -0.017 0.000 1.047 72 V CA 2.042 64.332 62.300 -0.018 0.000 1.035 72 V CB -0.776 31.040 31.823 -0.011 0.000 0.658 72 V HN 0.347 nan 8.190 nan 0.000 0.452 73 A N 0.012 122.826 122.820 -0.009 0.000 1.898 73 A HA -0.184 4.136 4.320 0.000 0.000 0.216 73 A C 2.299 179.889 177.584 0.010 0.000 1.181 73 A CA 1.760 53.799 52.037 0.003 0.000 0.620 73 A CB -0.382 18.616 19.000 -0.002 0.000 0.819 73 A HN 0.547 nan 8.150 nan 0.000 0.442 74 K N -0.195 120.209 120.400 0.008 0.000 2.026 74 K HA -0.111 4.209 4.320 0.000 0.000 0.208 74 K C 1.979 178.590 176.600 0.019 0.000 1.048 74 K CA 1.327 57.640 56.287 0.043 0.000 0.929 74 K CB -0.131 32.396 32.500 0.044 0.000 0.713 74 K HN 0.146 nan 8.250 nan 0.000 0.439 75 K N 1.028 121.415 120.400 -0.023 0.000 2.097 75 K HA -0.108 4.212 4.320 0.000 0.000 0.206 75 K C 2.088 178.596 176.600 -0.153 0.000 1.049 75 K CA 1.250 57.495 56.287 -0.069 0.000 0.933 75 K CB -0.158 32.300 32.500 -0.070 0.000 0.717 75 K HN 0.177 nan 8.250 nan 0.000 0.442 76 R N 0.341 120.751 120.500 -0.149 0.000 2.075 76 R HA -0.012 4.328 4.340 0.000 0.000 0.232 76 R C 2.485 178.563 176.300 -0.371 0.000 1.126 76 R CA 0.893 56.815 56.100 -0.296 0.000 0.963 76 R CB -0.299 29.963 30.300 -0.062 0.000 0.858 76 R HN 0.090 nan 8.270 nan 0.000 0.435 77 L N -0.728 120.448 121.223 -0.078 0.000 2.056 77 L HA -0.071 4.269 4.340 0.000 0.000 0.207 77 L C 2.589 179.439 176.870 -0.033 0.000 1.078 77 L CA 1.514 56.374 54.840 0.034 0.000 0.749 77 L CB -0.769 41.349 42.059 0.098 0.000 0.901 77 L HN 0.317 nan 8.230 nan 0.000 0.433 78 G N -0.196 108.561 108.800 -0.071 0.000 2.442 78 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 78 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 78 G C 1.798 176.635 174.900 -0.105 0.000 1.141 78 G CA 1.143 46.204 45.100 -0.065 0.000 0.763 78 G HN 0.508 nan 8.290 nan 0.000 0.554 79 S N 0.811 116.372 115.700 -0.231 0.000 2.343 79 S HA -0.060 4.410 4.470 0.000 0.000 0.219 79 S C 2.049 176.583 174.600 -0.110 0.000 1.033 79 S CA 1.457 59.505 58.200 -0.253 0.000 1.014 79 S CB -0.624 62.303 63.200 -0.455 0.000 0.915 79 S HN 0.173 nan 8.310 nan 0.000 0.435 80 F N 3.154 123.108 119.950 0.008 0.000 1.999 80 F HA 0.104 4.631 4.527 -0.000 0.000 0.293 80 F C 2.673 178.474 175.800 0.002 0.000 1.173 80 F CA 1.405 59.408 58.000 0.005 0.000 1.162 80 F CB -1.415 37.590 39.000 0.007 0.000 0.981 80 F HN 0.438 nan 8.300 nan 0.000 0.479 81 T N -2.341 112.342 114.554 0.215 0.000 3.293 81 T HA 0.353 4.703 4.350 0.000 0.000 0.276 81 T C 0.533 175.267 174.700 0.056 0.000 1.003 81 T CA -0.442 61.727 62.100 0.115 0.000 0.916 81 T CB -0.221 68.706 68.868 0.099 0.000 1.134 81 T HN -0.050 nan 8.240 nan 0.000 0.530 82 R N 0.954 121.475 120.500 0.035 0.000 2.568 82 R HA 0.631 4.971 4.340 0.000 0.000 0.288 82 R C 1.308 177.606 176.300 -0.004 0.000 1.077 82 R CA 0.234 56.352 56.100 0.030 0.000 1.102 82 R CB 0.047 30.347 30.300 0.000 0.000 1.278 82 R HN 0.468 nan 8.270 nan 0.000 0.560 83 A N -0.412 122.396 122.820 -0.020 0.000 2.603 83 A HA 0.169 4.489 4.320 0.000 0.000 0.277 83 A C 1.382 178.968 177.584 0.003 0.000 1.158 83 A CA -0.291 51.738 52.037 -0.013 0.000 0.962 83 A CB 0.167 19.124 19.000 -0.070 0.000 1.189 83 A HN 0.022 nan 8.150 nan 0.000 0.552 84 K N 1.248 121.653 120.400 0.008 0.000 2.044 84 K HA -0.130 4.190 4.320 0.000 0.000 0.210 84 K C 1.917 178.503 176.600 -0.024 0.000 1.049 84 K CA 2.135 58.416 56.287 -0.010 0.000 0.927 84 K CB -0.535 31.965 32.500 -0.000 0.000 0.713 84 K HN 0.439 nan 8.250 nan 0.000 0.443 85 A N 0.775 123.585 122.820 -0.015 0.000 1.978 85 A HA -0.212 4.108 4.320 0.000 0.000 0.220 85 A C 1.930 179.498 177.584 -0.026 0.000 1.170 85 A CA 1.893 53.920 52.037 -0.015 0.000 0.636 85 A CB -0.434 18.563 19.000 -0.005 0.000 0.810 85 A HN 0.372 nan 8.150 nan 0.000 0.448 86 K N -0.383 119.996 120.400 -0.035 0.000 2.057 86 K HA -0.074 4.246 4.320 0.000 0.000 0.206 86 K C 1.901 178.447 176.600 -0.089 0.000 1.050 86 K CA 1.428 57.683 56.287 -0.052 0.000 0.935 86 K CB -0.429 32.037 32.500 -0.057 0.000 0.715 86 K HN 0.369 nan 8.250 nan 0.000 0.439 87 V N 2.319 122.166 119.914 -0.112 0.000 2.287 87 V HA -0.256 3.864 4.120 0.000 0.000 0.248 87 V C 2.054 178.102 176.094 -0.076 0.000 1.053 87 V CA 1.917 64.144 62.300 -0.121 0.000 1.027 87 V CB -0.675 31.075 31.823 -0.122 0.000 0.646 87 V HN 0.372 nan 8.190 nan 0.000 0.447 88 E N 0.309 120.477 120.200 -0.053 0.000 2.085 88 E HA -0.268 4.082 4.350 0.000 0.000 0.194 88 E C 2.149 178.731 176.600 -0.031 0.000 0.994 88 E CA 1.541 57.919 56.400 -0.036 0.000 0.801 88 E CB -0.258 29.427 29.700 -0.026 0.000 0.743 88 E HN 0.701 nan 8.360 nan 0.000 0.453 89 E N 0.342 120.524 120.200 -0.030 0.000 2.038 89 E HA -0.176 4.174 4.350 0.000 0.000 0.195 89 E C 2.125 178.710 176.600 -0.024 0.000 1.000 89 E CA 1.264 57.651 56.400 -0.022 0.000 0.803 89 E CB 0.012 29.702 29.700 -0.018 0.000 0.750 89 E HN 0.169 nan 8.360 nan 0.000 0.448 90 M N 0.696 120.272 119.600 -0.040 0.000 2.156 90 M HA -0.078 4.402 4.480 0.000 0.000 0.264 90 M C 1.788 178.069 176.300 -0.031 0.000 1.067 90 M CA 1.198 56.476 55.300 -0.037 0.000 1.131 90 M CB -1.089 31.470 32.600 -0.068 0.000 1.368 90 M HN 0.022 nan 8.290 nan 0.000 0.416 91 N N 1.211 119.886 118.700 -0.042 0.000 2.069 91 N HA -0.156 4.584 4.740 0.000 0.000 0.191 91 N C 1.395 176.890 175.510 -0.024 0.000 1.031 91 N CA 1.404 54.434 53.050 -0.034 0.000 0.852 91 N CB -0.715 37.749 38.487 -0.039 0.000 1.018 91 N HN 0.321 nan 8.380 nan 0.000 0.423 92 N N 0.517 119.204 118.700 -0.021 0.000 2.120 92 N HA -0.002 4.738 4.740 0.000 0.000 0.188 92 N C 1.694 177.198 175.510 -0.010 0.000 1.024 92 N CA 0.596 53.636 53.050 -0.016 0.000 0.852 92 N CB -0.256 38.224 38.487 -0.013 0.000 1.003 92 N HN 0.293 nan 8.380 nan 0.000 0.424 93 I N 0.321 120.890 120.570 -0.003 0.000 2.286 93 I HA -0.228 3.942 4.170 0.000 0.000 0.248 93 I C 1.685 177.808 176.117 0.010 0.000 1.115 93 I CA 0.943 62.248 61.300 0.010 0.000 1.392 93 I CB -0.230 37.778 38.000 0.013 0.000 1.065 93 I HN 0.110 nan 8.210 nan 0.000 0.418 94 I N 0.629 121.200 120.570 0.001 0.000 2.315 94 I HA -0.237 3.933 4.170 0.000 0.000 0.248 94 I C 2.796 178.909 176.117 -0.008 0.000 1.117 94 I CA 1.175 62.475 61.300 0.001 0.000 1.404 94 I CB -0.480 37.518 38.000 -0.003 0.000 1.071 94 I HN 0.160 nan 8.210 nan 0.000 0.419 95 A N 0.931 123.740 122.820 -0.018 0.000 1.877 95 A HA -0.200 4.120 4.320 0.000 0.000 0.216 95 A C 2.576 180.129 177.584 -0.052 0.000 1.186 95 A CA 1.971 53.989 52.037 -0.031 0.000 0.620 95 A CB -0.966 18.015 19.000 -0.032 0.000 0.822 95 A HN 0.416 nan 8.150 nan 0.000 0.443 96 A N 0.111 122.898 122.820 -0.054 0.000 1.908 96 A HA -0.117 4.203 4.320 0.000 0.000 0.218 96 A C 2.312 179.843 177.584 -0.089 0.000 1.181 96 A CA 2.436 54.417 52.037 -0.092 0.000 0.627 96 A CB -0.824 18.167 19.000 -0.015 0.000 0.818 96 A HN 1.155 nan 8.150 nan 0.000 0.445 97 S N -2.064 113.645 115.700 0.014 0.000 2.597 97 S HA 0.272 4.742 4.470 0.000 0.000 0.224 97 S C 1.318 175.939 174.600 0.035 0.000 0.955 97 S CA 0.045 58.290 58.200 0.075 0.000 0.933 97 S CB 0.087 63.332 63.200 0.076 0.000 0.788 97 S HN 0.584 nan 8.310 nan 0.000 0.488 98 R N 0.563 121.058 120.500 -0.009 0.000 2.287 98 R HA 0.345 4.685 4.340 0.000 0.000 0.197 98 R C 1.996 178.273 176.300 -0.038 0.000 0.900 98 R CA -0.118 55.977 56.100 -0.008 0.000 1.052 98 R CB -0.037 30.259 30.300 -0.008 0.000 1.117 98 R HN 0.267 nan 8.270 nan 0.000 0.568 99 R N 0.170 120.609 120.500 -0.102 0.000 2.244 99 R HA -0.132 4.208 4.340 0.000 0.000 0.252 99 R C 0.610 176.767 176.300 -0.239 0.000 1.177 99 R CA 1.229 57.212 56.100 -0.195 0.000 1.004 99 R CB -0.285 29.859 30.300 -0.260 0.000 0.873 99 R HN 0.240 nan 8.270 nan 0.000 0.469 100 H N 0.000 119.071 119.070 0.001 0.000 0.000 100 H HA 0.000 4.556 4.556 0.000 0.000 0.000 100 H CA 0.000 56.049 56.048 0.001 0.000 0.000 100 H CB 0.000 29.763 29.762 0.002 0.000 0.000 100 H HN 0.000 nan 8.280 nan 0.000 0.000