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 1sc5_1_B DATA FIRST_RESID 3 DATA SEQUENCE NRIELSRLIG LLLETXXXXX XXXXXXXXXK IEDKVTLSKI AQELSKNDVE DATA SEQUENCE EKDLEKKVKE LKEKIEKGEY EVSDEKVVKG LIEFFT 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.509 175.510 -0.002 0.000 1.280 3 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 3 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 4 R N 1.233 121.732 120.500 -0.002 0.000 2.090 4 R HA 0.060 4.401 4.340 0.000 0.000 0.228 4 R C 2.386 178.685 176.300 -0.002 0.000 1.110 4 R CA 1.632 57.731 56.100 -0.002 0.000 0.973 4 R CB -0.723 29.576 30.300 -0.002 0.000 0.869 4 R HN 0.357 nan 8.270 nan 0.000 0.440 5 I N 0.908 121.477 120.570 -0.002 0.000 2.113 5 I HA -0.311 3.859 4.170 0.000 0.000 0.242 5 I C 2.169 178.285 176.117 -0.002 0.000 1.064 5 I CA 2.671 63.970 61.300 -0.002 0.000 1.320 5 I CB -1.192 36.807 38.000 -0.001 0.000 1.028 5 I HN 0.402 nan 8.210 nan 0.000 0.406 6 E N -0.024 120.175 120.200 -0.002 0.000 2.060 6 E HA -0.066 4.284 4.350 0.000 0.000 0.189 6 E C 2.080 178.679 176.600 -0.002 0.000 0.974 6 E CA 0.924 57.323 56.400 -0.002 0.000 0.808 6 E CB -0.394 29.305 29.700 -0.002 0.000 0.768 6 E HN 0.675 nan 8.360 nan 0.000 0.453 7 L N 0.940 122.161 121.223 -0.002 0.000 2.081 7 L HA -0.261 4.079 4.340 0.000 0.000 0.212 7 L C 2.557 179.425 176.870 -0.003 0.000 1.080 7 L CA 1.756 56.594 54.840 -0.003 0.000 0.754 7 L CB -0.591 41.466 42.059 -0.003 0.000 0.893 7 L HN 0.322 nan 8.230 nan 0.000 0.433 8 S N -0.283 115.415 115.700 -0.003 0.000 2.351 8 S HA -0.316 4.154 4.470 0.000 0.000 0.220 8 S C 2.024 176.623 174.600 -0.003 0.000 1.035 8 S CA 1.269 59.468 58.200 -0.003 0.000 1.031 8 S CB -0.693 62.505 63.200 -0.002 0.000 0.928 8 S HN 0.404 nan 8.310 nan 0.000 0.433 9 R N 1.335 121.833 120.500 -0.002 0.000 2.159 9 R HA -0.187 4.153 4.340 0.000 0.000 0.249 9 R C 2.379 178.678 176.300 -0.002 0.000 1.136 9 R CA 2.135 58.233 56.100 -0.002 0.000 0.951 9 R CB -0.780 29.519 30.300 -0.002 0.000 0.876 9 R HN 0.549 nan 8.270 nan 0.000 0.440 10 L N 0.387 121.609 121.223 -0.003 0.000 2.005 10 L HA -0.169 4.171 4.340 0.000 0.000 0.207 10 L C 2.628 179.496 176.870 -0.003 0.000 1.072 10 L CA 1.391 56.229 54.840 -0.003 0.000 0.744 10 L CB -0.421 41.636 42.059 -0.003 0.000 0.895 10 L HN 0.257 nan 8.230 nan 0.000 0.433 11 I N -0.085 120.482 120.570 -0.003 0.000 2.248 11 I HA -0.281 3.889 4.170 0.000 0.000 0.248 11 I C 2.540 178.654 176.117 -0.004 0.000 1.107 11 I CA 1.557 62.854 61.300 -0.004 0.000 1.373 11 I CB -0.980 37.018 38.000 -0.004 0.000 1.055 11 I HN 0.350 nan 8.210 nan 0.000 0.418 12 G N 0.816 109.614 108.800 -0.003 0.000 2.424 12 G HA2 -0.196 3.765 3.960 0.000 0.000 0.214 12 G HA3 -0.196 3.765 3.960 0.000 0.000 0.214 12 G C 1.723 176.622 174.900 -0.003 0.000 1.202 12 G CA 0.296 45.395 45.100 -0.003 0.000 0.793 12 G HN 0.303 nan 8.290 nan 0.000 0.534 13 L N -0.152 121.070 121.223 -0.003 0.000 2.103 13 L HA -0.156 4.184 4.340 0.000 0.000 0.215 13 L C 2.718 179.586 176.870 -0.003 0.000 1.080 13 L CA 1.359 56.197 54.840 -0.002 0.000 0.764 13 L CB -0.127 41.931 42.059 -0.002 0.000 0.890 13 L HN 0.312 nan 8.230 nan 0.000 0.435 14 L N -0.878 120.344 121.223 -0.003 0.000 2.056 14 L HA -0.179 4.161 4.340 0.000 0.000 0.207 14 L C 2.039 178.907 176.870 -0.003 0.000 1.078 14 L CA 1.596 56.434 54.840 -0.003 0.000 0.749 14 L CB -0.319 41.738 42.059 -0.004 0.000 0.901 14 L HN 0.133 nan 8.230 nan 0.000 0.433 15 L N 0.409 121.630 121.223 -0.003 0.000 2.478 15 L HA 0.018 4.358 4.340 0.000 0.000 0.223 15 L C 2.767 179.636 176.870 -0.003 0.000 1.140 15 L CA 1.640 56.478 54.840 -0.003 0.000 0.842 15 L CB -1.599 40.458 42.059 -0.003 0.000 0.953 15 L HN 0.478 nan 8.230 nan 0.000 0.452 16 E N -0.415 119.784 120.200 -0.002 0.000 2.338 16 E HA -0.030 4.320 4.350 0.000 0.000 0.197 16 E C 1.227 177.826 176.600 -0.002 0.000 1.007 16 E CA 1.202 57.601 56.400 -0.002 0.000 0.849 16 E CB -0.842 28.857 29.700 -0.002 0.000 0.774 16 E HN 0.577 nan 8.360 nan 0.000 0.506 33 I N 1.291 121.860 120.570 -0.002 0.000 2.315 33 I HA 0.357 4.528 4.170 0.000 0.000 0.233 33 I C 2.423 178.539 176.117 -0.002 0.000 1.067 33 I CA 2.493 63.792 61.300 -0.002 0.000 1.376 33 I CB -1.418 36.581 38.000 -0.001 0.000 1.143 33 I HN 1.215 nan 8.210 nan 0.000 0.421 34 E N 1.037 121.236 120.200 -0.002 0.000 2.118 34 E HA -0.267 4.083 4.350 0.000 0.000 0.195 34 E C 1.954 178.553 176.600 -0.002 0.000 0.992 34 E CA 2.845 59.244 56.400 -0.002 0.000 0.804 34 E CB -2.124 27.575 29.700 -0.002 0.000 0.741 34 E HN 1.010 nan 8.360 nan 0.000 0.458 35 D N 0.437 120.836 120.400 -0.002 0.000 2.084 35 D HA -0.102 4.538 4.640 0.000 0.000 0.194 35 D C 2.500 178.798 176.300 -0.003 0.000 0.990 35 D CA 3.442 57.441 54.000 -0.003 0.000 0.826 35 D CB -1.110 39.688 40.800 -0.003 0.000 0.971 35 D HN 0.759 nan 8.370 nan 0.000 0.453 36 K N 0.120 120.518 120.400 -0.003 0.000 2.173 36 K HA 0.025 4.345 4.320 0.000 0.000 0.207 36 K C 2.495 179.093 176.600 -0.003 0.000 1.046 36 K CA 1.670 57.955 56.287 -0.003 0.000 0.929 36 K CB -1.182 31.317 32.500 -0.002 0.000 0.720 36 K HN 0.477 nan 8.250 nan 0.000 0.453 37 V N 1.010 120.922 119.914 -0.002 0.000 2.256 37 V HA -0.207 3.913 4.120 0.000 0.000 0.240 37 V C 2.729 178.822 176.094 -0.003 0.000 1.036 37 V CA 2.185 64.484 62.300 -0.002 0.000 1.008 37 V CB -0.689 31.133 31.823 -0.002 0.000 0.648 37 V HN 0.659 nan 8.190 nan 0.000 0.453 38 T N 0.856 115.408 114.554 -0.003 0.000 2.680 38 T HA -0.282 4.069 4.350 0.000 0.000 0.268 38 T C 1.906 176.604 174.700 -0.003 0.000 1.033 38 T CA 1.965 64.063 62.100 -0.003 0.000 1.152 38 T CB -0.413 68.453 68.868 -0.003 0.000 0.859 38 T HN 0.245 nan 8.240 nan 0.000 0.452 39 L N 0.649 121.870 121.223 -0.004 0.000 1.994 39 L HA -0.134 4.207 4.340 0.000 0.000 0.208 39 L C 2.815 179.682 176.870 -0.004 0.000 1.071 39 L CA 1.751 56.588 54.840 -0.004 0.000 0.745 39 L CB -0.702 41.354 42.059 -0.005 0.000 0.892 39 L HN 0.329 nan 8.230 nan 0.000 0.431 40 S N -0.421 115.276 115.700 -0.004 0.000 2.402 40 S HA -0.248 4.222 4.470 0.000 0.000 0.233 40 S C 1.878 176.476 174.600 -0.003 0.000 1.030 40 S CA 1.615 59.813 58.200 -0.003 0.000 1.003 40 S CB -0.077 63.121 63.200 -0.003 0.000 0.813 40 S HN 0.411 nan 8.310 nan 0.000 0.477 41 K N 0.094 120.492 120.400 -0.003 0.000 2.116 41 K HA 0.148 4.469 4.320 0.000 0.000 0.203 41 K C 1.945 178.543 176.600 -0.003 0.000 1.052 41 K CA 1.242 57.527 56.287 -0.003 0.000 0.952 41 K CB -0.175 32.323 32.500 -0.002 0.000 0.729 41 K HN 0.421 nan 8.250 nan 0.000 0.446 42 I N 1.049 121.617 120.570 -0.004 0.000 2.163 42 I HA -0.266 3.905 4.170 0.000 0.000 0.240 42 I C 2.506 178.620 176.117 -0.005 0.000 1.081 42 I CA 1.129 62.426 61.300 -0.004 0.000 1.353 42 I CB -0.471 37.526 38.000 -0.005 0.000 1.054 42 I HN 0.105 nan 8.210 nan 0.000 0.407 43 A N 0.452 123.269 122.820 -0.005 0.000 1.903 43 A HA -0.362 3.958 4.320 0.000 0.000 0.219 43 A C 2.268 179.849 177.584 -0.004 0.000 1.191 43 A CA 2.487 54.521 52.037 -0.005 0.000 0.638 43 A CB -0.873 18.124 19.000 -0.005 0.000 0.823 43 A HN 0.468 nan 8.150 nan 0.000 0.451 44 Q N -0.420 119.378 119.800 -0.003 0.000 2.077 44 Q HA -0.243 4.097 4.340 0.000 0.000 0.206 44 Q C 1.920 177.919 176.000 -0.003 0.000 0.989 44 Q CA 2.463 58.265 55.803 -0.003 0.000 0.853 44 Q CB -0.351 28.386 28.738 -0.002 0.000 0.907 44 Q HN 0.657 nan 8.270 nan 0.000 0.418 45 E N -0.775 119.423 120.200 -0.003 0.000 2.150 45 E HA -0.108 4.242 4.350 0.000 0.000 0.193 45 E C 1.414 178.013 176.600 -0.003 0.000 0.985 45 E CA 0.784 57.182 56.400 -0.003 0.000 0.814 45 E CB -0.247 29.451 29.700 -0.003 0.000 0.752 45 E HN 0.395 nan 8.360 nan 0.000 0.466 46 L N 0.246 121.467 121.223 -0.004 0.000 2.465 46 L HA -0.019 4.321 4.340 0.000 0.000 0.224 46 L C 2.019 178.887 176.870 -0.004 0.000 1.145 46 L CA 1.358 56.196 54.840 -0.004 0.000 0.834 46 L CB -0.295 41.760 42.059 -0.006 0.000 0.944 46 L HN 0.156 nan 8.230 nan 0.000 0.451 47 S N -2.217 113.481 115.700 -0.003 0.000 2.483 47 S HA 0.017 4.487 4.470 0.000 0.000 0.221 47 S C 2.242 176.842 174.600 -0.001 0.000 1.030 47 S CA 0.476 58.674 58.200 -0.002 0.000 0.925 47 S CB -0.384 62.815 63.200 -0.002 0.000 0.795 47 S HN 0.289 nan 8.310 nan 0.000 0.511 48 K N 2.327 122.726 120.400 -0.001 0.000 2.277 48 K HA -0.182 4.138 4.320 0.000 0.000 0.206 48 K C 1.431 178.031 176.600 -0.000 0.000 1.044 48 K CA 2.041 58.328 56.287 -0.001 0.000 0.932 48 K CB -1.578 30.921 32.500 -0.001 0.000 0.726 48 K HN 0.567 nan 8.250 nan 0.000 0.473 49 N N 1.099 119.798 118.700 -0.000 0.000 2.623 49 N HA -0.021 4.719 4.740 0.000 0.000 0.263 49 N C 0.662 176.173 175.510 0.001 0.000 1.218 49 N CA 0.071 53.121 53.050 0.000 0.000 0.949 49 N CB -0.107 38.380 38.487 0.000 0.000 1.270 49 N HN 0.405 nan 8.380 nan 0.000 0.507 50 D N 0.083 120.484 120.400 0.001 0.000 2.309 50 D HA -0.126 4.515 4.640 0.000 0.000 0.212 50 D C 1.761 178.062 176.300 0.003 0.000 0.968 50 D CA 0.631 54.633 54.000 0.002 0.000 0.882 50 D CB 0.077 40.878 40.800 0.002 0.000 0.918 50 D HN 0.363 nan 8.370 nan 0.000 0.503 51 V N 0.648 120.563 119.914 0.002 0.000 3.284 51 V HA -0.168 3.952 4.120 0.000 0.000 0.273 51 V C 2.201 178.298 176.094 0.004 0.000 1.178 51 V CA 2.505 64.807 62.300 0.003 0.000 1.177 51 V CB -1.540 30.285 31.823 0.002 0.000 0.793 51 V HN 0.318 nan 8.190 nan 0.000 0.536 52 E N 0.229 120.431 120.200 0.004 0.000 2.284 52 E HA -0.226 4.124 4.350 0.000 0.000 0.200 52 E C 2.082 178.686 176.600 0.007 0.000 1.008 52 E CA 2.705 59.109 56.400 0.006 0.000 0.829 52 E CB -1.286 28.418 29.700 0.006 0.000 0.744 52 E HN 1.403 nan 8.360 nan 0.000 0.491 53 E N -0.516 119.687 120.200 0.006 0.000 2.430 53 E HA -0.308 4.042 4.350 0.000 0.000 0.243 53 E C 1.796 178.400 176.600 0.007 0.000 1.111 53 E CA 3.849 60.253 56.400 0.006 0.000 1.097 53 E CB -2.286 27.417 29.700 0.005 0.000 0.941 53 E HN 2.000 nan 8.360 nan 0.000 0.473 54 K N -1.417 118.988 120.400 0.007 0.000 2.416 54 K HA 0.208 4.528 4.320 0.000 0.000 0.244 54 K C 1.118 177.724 176.600 0.010 0.000 1.079 54 K CA 1.807 58.099 56.287 0.008 0.000 1.127 54 K CB -2.568 29.937 32.500 0.009 0.000 0.697 54 K HN 2.290 nan 8.250 nan 0.000 0.421 55 D N -2.407 117.999 120.400 0.010 0.000 2.701 55 D HA 0.235 4.875 4.640 0.000 0.000 0.235 55 D C 1.030 177.337 176.300 0.011 0.000 1.155 55 D CA 1.718 55.725 54.000 0.011 0.000 0.649 55 D CB -2.372 38.436 40.800 0.014 0.000 1.050 55 D HN 2.427 nan 8.370 nan 0.000 0.425 56 L N -2.646 118.582 121.223 0.008 0.000 2.983 56 L HA 0.631 4.971 4.340 0.000 0.000 0.244 56 L C 1.844 178.717 176.870 0.006 0.000 1.465 56 L CA 2.483 57.327 54.840 0.007 0.000 1.147 56 L CB -1.853 40.209 42.059 0.005 0.000 1.442 56 L HN 2.159 nan 8.230 nan 0.000 0.452 57 E N -1.653 118.552 120.200 0.008 0.000 3.376 57 E HA -0.058 4.292 4.350 0.000 0.000 0.142 57 E C 1.911 178.517 176.600 0.010 0.000 0.601 57 E CA 1.426 57.830 56.400 0.007 0.000 2.970 57 E CB -1.726 27.977 29.700 0.005 0.000 1.416 57 E HN 1.875 nan 8.360 nan 0.000 0.768 58 K N 0.416 120.823 120.400 0.011 0.000 2.020 58 K HA 0.054 4.374 4.320 0.000 0.000 0.212 58 K C 2.862 179.474 176.600 0.020 0.000 1.050 58 K CA 4.008 60.303 56.287 0.014 0.000 0.929 58 K CB -1.677 30.831 32.500 0.013 0.000 0.714 58 K HN 1.637 nan 8.250 nan 0.000 0.443 59 K N 0.304 120.717 120.400 0.022 0.000 2.147 59 K HA 0.323 4.643 4.320 0.000 0.000 0.205 59 K C 2.663 179.284 176.600 0.035 0.000 1.049 59 K CA 1.936 58.241 56.287 0.031 0.000 0.936 59 K CB -1.415 31.103 32.500 0.030 0.000 0.722 59 K HN 0.862 nan 8.250 nan 0.000 0.446 60 V N 0.361 120.288 119.914 0.022 0.000 2.300 60 V HA 0.082 4.202 4.120 0.000 0.000 0.241 60 V C 2.701 178.802 176.094 0.012 0.000 1.034 60 V CA 2.702 65.010 62.300 0.013 0.000 1.021 60 V CB -1.297 30.527 31.823 0.003 0.000 0.662 60 V HN 0.524 nan 8.190 nan 0.000 0.458 61 K N 0.484 120.890 120.400 0.011 0.000 2.211 61 K HA -0.103 4.217 4.320 0.000 0.000 0.204 61 K C 2.136 178.747 176.600 0.019 0.000 1.047 61 K CA 2.644 58.937 56.287 0.011 0.000 0.935 61 K CB -1.427 31.078 32.500 0.009 0.000 0.728 61 K HN 0.997 nan 8.250 nan 0.000 0.452 62 E N 0.173 120.389 120.200 0.027 0.000 2.028 62 E HA 0.191 4.541 4.350 0.000 0.000 0.190 62 E C 2.677 179.312 176.600 0.057 0.000 0.984 62 E CA 1.927 58.350 56.400 0.038 0.000 0.800 62 E CB -1.415 28.309 29.700 0.040 0.000 0.758 62 E HN 0.959 nan 8.360 nan 0.000 0.448 63 L N 1.069 122.333 121.223 0.069 0.000 2.013 63 L HA 0.030 4.370 4.340 0.000 0.000 0.212 63 L C 3.083 179.982 176.870 0.048 0.000 1.073 63 L CA 4.168 59.068 54.840 0.100 0.000 0.753 63 L CB -2.217 39.879 42.059 0.062 0.000 0.890 63 L HN 0.753 nan 8.230 nan 0.000 0.432 64 K N -0.010 120.395 120.400 0.009 0.000 2.057 64 K HA -0.091 4.229 4.320 0.000 0.000 0.207 64 K C 2.344 178.952 176.600 0.014 0.000 1.049 64 K CA 2.641 58.925 56.287 -0.006 0.000 0.931 64 K CB -1.729 30.765 32.500 -0.011 0.000 0.714 64 K HN 1.083 nan 8.250 nan 0.000 0.440 65 E N 0.158 120.373 120.200 0.024 0.000 2.267 65 E HA -0.062 4.288 4.350 0.000 0.000 0.197 65 E C 2.118 178.742 176.600 0.040 0.000 0.998 65 E CA 2.055 58.471 56.400 0.027 0.000 0.830 65 E CB -0.948 28.767 29.700 0.026 0.000 0.751 65 E HN 0.822 nan 8.360 nan 0.000 0.491 66 K N -1.055 119.384 120.400 0.065 0.000 2.358 66 K HA 0.687 5.008 4.320 0.000 0.000 0.200 66 K C 2.066 178.738 176.600 0.120 0.000 1.030 66 K CA 0.824 57.170 56.287 0.098 0.000 1.097 66 K CB -0.710 31.873 32.500 0.138 0.000 0.862 66 K HN 0.821 nan 8.250 nan 0.000 0.534 67 I N 0.440 121.047 120.570 0.062 0.000 2.499 67 I HA 0.287 4.457 4.170 0.000 0.000 0.243 67 I C 2.512 178.640 176.117 0.019 0.000 1.085 67 I CA 1.772 63.084 61.300 0.019 0.000 1.422 67 I CB -1.008 36.961 38.000 -0.052 0.000 1.165 67 I HN 0.546 nan 8.210 nan 0.000 0.440 68 E N 1.211 121.418 120.200 0.011 0.000 2.107 68 E HA -0.003 4.347 4.350 0.000 0.000 0.191 68 E C 2.068 178.679 176.600 0.018 0.000 0.982 68 E CA 1.333 57.739 56.400 0.009 0.000 0.809 68 E CB -1.012 28.690 29.700 0.003 0.000 0.756 68 E HN 1.074 nan 8.360 nan 0.000 0.459 69 K N 0.761 121.176 120.400 0.025 0.000 3.165 69 K HA 0.474 4.794 4.320 0.000 0.000 0.270 69 K C 1.478 178.099 176.600 0.035 0.000 1.111 69 K CA 0.394 56.697 56.287 0.026 0.000 1.216 69 K CB -1.634 30.881 32.500 0.025 0.000 1.229 69 K HN 1.225 nan 8.250 nan 0.000 0.435 70 G N -0.270 108.553 108.800 0.039 0.000 2.471 70 G HA2 -0.151 3.809 3.960 0.000 0.000 0.301 70 G HA3 -0.151 3.809 3.960 0.000 0.000 0.301 70 G C 0.550 175.483 174.900 0.055 0.000 0.902 70 G CA 0.846 45.974 45.100 0.047 0.000 1.002 70 G HN 1.253 nan 8.290 nan 0.000 0.509 71 E N -1.019 119.226 120.200 0.076 0.000 2.815 71 E HA 0.555 4.905 4.350 0.000 0.000 0.211 71 E C -0.310 176.351 176.600 0.103 0.000 1.004 71 E CA -0.463 55.976 56.400 0.064 0.000 1.173 71 E CB 0.379 30.108 29.700 0.049 0.000 1.163 71 E HN 0.960 nan 8.360 nan 0.000 0.449 72 Y N -1.039 119.262 120.300 0.001 0.000 2.323 72 Y HA 0.507 5.057 4.550 0.000 0.000 0.322 72 Y C -0.285 175.616 175.900 0.001 0.000 1.133 72 Y CA -0.351 57.750 58.100 0.002 0.000 1.093 72 Y CB 1.353 39.814 38.460 0.001 0.000 1.203 72 Y HN 0.196 nan 8.280 nan 0.000 0.427 73 E N 3.423 123.662 120.200 0.066 0.000 2.195 73 E HA 0.763 5.113 4.350 0.000 0.000 0.271 73 E C -1.130 175.563 176.600 0.154 0.000 0.923 73 E CA -0.192 56.273 56.400 0.109 0.000 0.790 73 E CB 1.763 31.470 29.700 0.011 0.000 1.155 73 E HN 1.147 nan 8.360 nan 0.000 0.402 74 V N 1.941 121.948 119.914 0.155 0.000 2.174 74 V HA 0.526 4.646 4.120 0.000 0.000 0.259 74 V C 0.714 176.850 176.094 0.069 0.000 1.261 74 V CA 0.044 62.427 62.300 0.138 0.000 1.137 74 V CB -0.465 31.423 31.823 0.107 0.000 1.290 74 V HN 0.718 nan 8.190 nan 0.000 0.486 75 S N 1.090 116.818 115.700 0.047 0.000 2.499 75 S HA 0.225 4.695 4.470 0.000 0.000 0.275 75 S C 0.567 175.184 174.600 0.028 0.000 1.257 75 S CA 0.093 58.307 58.200 0.024 0.000 1.050 75 S CB 0.899 64.102 63.200 0.004 0.000 0.937 75 S HN 0.674 nan 8.310 nan 0.000 0.490 76 D N 2.838 123.251 120.400 0.022 0.000 2.239 76 D HA -0.075 4.566 4.640 0.000 0.000 0.202 76 D C 2.173 178.485 176.300 0.020 0.000 0.993 76 D CA 2.001 56.013 54.000 0.019 0.000 0.874 76 D CB -0.479 40.328 40.800 0.012 0.000 0.922 76 D HN 0.883 nan 8.370 nan 0.000 0.464 77 E N 1.527 121.737 120.200 0.016 0.000 2.005 77 E HA -0.274 4.076 4.350 0.000 0.000 0.198 77 E C 1.901 178.515 176.600 0.023 0.000 1.010 77 E CA 1.740 58.149 56.400 0.016 0.000 0.825 77 E CB -0.918 28.787 29.700 0.008 0.000 0.769 77 E HN 0.353 nan 8.360 nan 0.000 0.456 78 K N -0.111 120.302 120.400 0.021 0.000 2.059 78 K HA -0.117 4.203 4.320 0.000 0.000 0.212 78 K C 2.511 179.140 176.600 0.049 0.000 1.050 78 K CA 1.955 58.260 56.287 0.030 0.000 0.927 78 K CB -0.860 31.654 32.500 0.023 0.000 0.714 78 K HN 0.427 nan 8.250 nan 0.000 0.447 79 V N 0.662 120.605 119.914 0.050 0.000 2.407 79 V HA -0.196 3.924 4.120 0.000 0.000 0.248 79 V C 2.210 178.331 176.094 0.045 0.000 1.055 79 V CA 2.030 64.359 62.300 0.049 0.000 1.049 79 V CB -0.545 31.302 31.823 0.039 0.000 0.662 79 V HN 0.064 nan 8.190 nan 0.000 0.455 80 V N 0.615 120.552 119.914 0.038 0.000 2.591 80 V HA -0.067 4.054 4.120 0.000 0.000 0.249 80 V C 2.902 179.031 176.094 0.059 0.000 1.053 80 V CA 2.097 64.421 62.300 0.039 0.000 1.068 80 V CB -0.666 31.172 31.823 0.025 0.000 0.689 80 V HN 0.851 nan 8.190 nan 0.000 0.462 81 K N 0.886 121.320 120.400 0.056 0.000 1.965 81 K HA -0.176 4.145 4.320 0.000 0.000 0.220 81 K C 2.353 179.012 176.600 0.098 0.000 1.046 81 K CA 2.010 58.336 56.287 0.065 0.000 0.974 81 K CB -1.934 30.596 32.500 0.051 0.000 0.738 81 K HN 0.508 nan 8.250 nan 0.000 0.444 82 G N 1.145 110.002 108.800 0.096 0.000 2.783 82 G HA2 -0.364 3.596 3.960 0.000 0.000 0.225 82 G HA3 -0.364 3.596 3.960 0.000 0.000 0.225 82 G C 1.840 176.855 174.900 0.191 0.000 1.191 82 G CA 1.655 46.829 45.100 0.123 0.000 0.774 82 G HN 0.505 nan 8.290 nan 0.000 0.632 83 L N -0.150 121.174 121.223 0.168 0.000 2.089 83 L HA -0.152 4.189 4.340 0.000 0.000 0.213 83 L C 2.864 179.960 176.870 0.376 0.000 1.079 83 L CA 0.827 55.820 54.840 0.255 0.000 0.758 83 L CB -0.363 41.759 42.059 0.105 0.000 0.891 83 L HN 0.225 nan 8.230 nan 0.000 0.433 84 I N -0.784 119.926 120.570 0.232 0.000 2.260 84 I HA -0.147 4.023 4.170 0.000 0.000 0.237 84 I C 2.469 178.716 176.117 0.217 0.000 1.075 84 I CA 0.981 62.409 61.300 0.213 0.000 1.376 84 I CB -1.132 36.938 38.000 0.116 0.000 1.107 84 I HN 0.217 nan 8.210 nan 0.000 0.420 85 E N 0.331 120.629 120.200 0.163 0.000 2.301 85 E HA -0.280 4.070 4.350 0.000 0.000 0.202 85 E C 1.889 178.569 176.600 0.133 0.000 1.017 85 E CA 1.409 57.883 56.400 0.123 0.000 0.831 85 E CB -0.517 29.246 29.700 0.106 0.000 0.742 85 E HN 0.534 nan 8.360 nan 0.000 0.491 86 F N -0.716 119.273 119.950 0.066 0.000 2.222 86 F HA 0.031 4.558 4.527 0.000 0.000 0.285 86 F C 1.874 177.632 175.800 -0.069 0.000 1.068 86 F CA 0.455 58.446 58.000 -0.016 0.000 1.265 86 F CB -0.401 38.583 39.000 -0.026 0.000 1.087 86 F HN -0.167 nan 8.300 nan 0.000 0.511 87 F N 1.315 121.407 119.950 0.237 0.000 2.722 87 F HA 0.018 4.545 4.527 0.000 0.000 0.298 87 F C 0.921 176.709 175.800 -0.020 0.000 1.175 87 F CA 1.024 59.087 58.000 0.105 0.000 1.462 87 F CB -0.676 38.448 39.000 0.206 0.000 1.111 87 F HN 0.058 nan 8.300 nan 0.000 0.592 88 T N 0.000 114.605 114.554 0.085 0.000 3.816 88 T HA 0.000 4.350 4.350 0.000 0.000 0.228 88 T CA 0.000 62.122 62.100 0.037 0.000 1.349 88 T CB 0.000 68.912 68.868 0.074 0.000 0.612 88 T HN 0.000 nan 8.240 nan 0.000 0.658