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 3ge4_1_C DATA FIRST_RESID 6 DATA SEQUENCE SMHATRNDLP SNTKTTMIAL LNENLAATID LALITKQAHW NLKGPQFIAV DATA SEQUENCE HEMLDGFRAE LDDHVDTIAE RAVQIGGTAY GTTQVVVKES RLKPYPTDIY DATA SEQUENCE AVHDHLVALI ERYGDVANLV RKSIKDADDA GDDDTADIFT AASRSLDKAL DATA SEQUENCE WFLEAHVQES N 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.643 174.600 0.071 0.000 1.055 6 S CA 0.000 58.249 58.200 0.082 0.000 1.107 6 S CB 0.000 63.297 63.200 0.162 0.000 0.593 7 M N 2.001 121.598 119.600 -0.005 0.000 2.578 7 M HA 0.625 5.104 4.480 -0.002 0.000 0.321 7 M C -0.921 175.307 176.300 -0.120 0.000 1.182 7 M CA 0.052 55.356 55.300 0.007 0.000 0.965 7 M CB 1.228 33.826 32.600 -0.003 0.000 1.694 7 M HN 0.344 nan 8.290 nan 0.000 0.461 8 H N -0.500 118.569 119.070 -0.003 0.000 2.768 8 H HA 0.677 5.232 4.556 -0.001 0.000 0.371 8 H C -0.468 174.857 175.328 -0.005 0.000 1.151 8 H CA -0.562 55.482 56.048 -0.006 0.000 1.165 8 H CB 1.735 31.490 29.762 -0.013 0.000 1.722 8 H HN 0.855 nan 8.280 nan 0.000 0.543 9 A N 1.779 124.657 122.820 0.097 0.000 2.477 9 A HA 0.460 4.779 4.320 -0.002 0.000 0.246 9 A C 0.168 177.785 177.584 0.054 0.000 1.078 9 A CA 0.415 52.483 52.037 0.052 0.000 0.770 9 A CB 0.082 19.101 19.000 0.033 0.000 1.011 9 A HN 0.579 nan 8.150 nan 0.000 0.494 10 T N 0.818 115.392 114.554 0.033 0.000 2.909 10 T HA 0.414 4.763 4.350 -0.002 0.000 0.299 10 T C 0.866 175.573 174.700 0.012 0.000 1.073 10 T CA -0.752 61.360 62.100 0.021 0.000 0.999 10 T CB 0.943 69.820 68.868 0.016 0.000 1.098 10 T HN 0.565 nan 8.240 nan 0.000 0.477 11 R N 2.046 122.550 120.500 0.007 0.000 2.237 11 R HA 0.037 4.376 4.340 -0.002 0.000 0.219 11 R C 0.896 177.197 176.300 0.001 0.000 1.080 11 R CA 0.138 56.239 56.100 0.003 0.000 0.995 11 R CB -0.747 29.553 30.300 0.000 0.000 0.875 11 R HN 0.579 nan 8.270 nan 0.000 0.462 12 N N 2.946 121.646 118.700 0.000 0.000 2.411 12 N HA -0.114 4.625 4.740 -0.002 0.000 0.265 12 N C -0.100 175.410 175.510 -0.000 0.000 1.266 12 N CA 0.402 53.450 53.050 -0.002 0.000 0.889 12 N CB 0.720 39.205 38.487 -0.004 0.000 1.069 12 N HN 0.107 nan 8.380 nan 0.000 0.476 13 D N 3.651 124.051 120.400 -0.001 0.000 2.395 13 D HA 0.045 4.684 4.640 -0.002 0.000 0.226 13 D C 0.603 176.904 176.300 0.001 0.000 1.146 13 D CA -0.248 53.752 54.000 0.000 0.000 0.830 13 D CB -0.412 40.388 40.800 -0.000 0.000 0.958 13 D HN 0.376 nan 8.370 nan 0.000 0.501 14 L N 0.696 121.919 121.223 0.001 0.000 2.525 14 L HA 0.157 4.496 4.340 -0.002 0.000 0.278 14 L C -1.816 175.057 176.870 0.005 0.000 1.218 14 L CA -1.314 53.527 54.840 0.002 0.000 0.878 14 L CB 0.111 42.171 42.059 0.002 0.000 1.127 14 L HN -0.150 nan 8.230 nan 0.000 0.492 15 P HA 0.029 nan 4.420 nan 0.000 0.268 15 P C 0.354 177.659 177.300 0.009 0.000 1.208 15 P CA 0.018 63.122 63.100 0.006 0.000 0.777 15 P CB 0.722 32.426 31.700 0.007 0.000 0.875 16 S N 1.528 117.233 115.700 0.008 0.000 2.365 16 S HA -0.237 4.232 4.470 -0.002 0.000 0.225 16 S C 1.727 176.335 174.600 0.013 0.000 1.039 16 S CA 2.043 60.249 58.200 0.010 0.000 1.033 16 S CB -0.867 62.338 63.200 0.008 0.000 0.887 16 S HN 0.634 nan 8.310 nan 0.000 0.447 17 N N 0.567 119.274 118.700 0.012 0.000 2.244 17 N HA -0.067 4.672 4.740 -0.002 0.000 0.183 17 N C 1.564 177.085 175.510 0.017 0.000 1.016 17 N CA 1.683 54.741 53.050 0.013 0.000 0.866 17 N CB -0.372 38.122 38.487 0.011 0.000 0.980 17 N HN 0.269 nan 8.380 nan 0.000 0.430 18 T N 0.343 114.907 114.554 0.016 0.000 2.746 18 T HA -0.079 4.271 4.350 -0.002 0.000 0.267 18 T C 1.649 176.363 174.700 0.023 0.000 1.039 18 T CA 1.099 63.210 62.100 0.019 0.000 1.142 18 T CB -0.129 68.748 68.868 0.015 0.000 0.866 18 T HN 0.290 nan 8.240 nan 0.000 0.444 19 K N 0.638 121.050 120.400 0.020 0.000 1.991 19 K HA -0.109 4.210 4.320 -0.002 0.000 0.212 19 K C 2.646 179.265 176.600 0.032 0.000 1.049 19 K CA 1.738 58.038 56.287 0.023 0.000 0.932 19 K CB -0.532 31.980 32.500 0.020 0.000 0.717 19 K HN 0.237 nan 8.250 nan 0.000 0.441 20 T N 0.682 115.254 114.554 0.030 0.000 2.684 20 T HA -0.184 4.165 4.350 -0.002 0.000 0.267 20 T C 2.135 176.860 174.700 0.041 0.000 1.036 20 T CA 2.154 64.275 62.100 0.036 0.000 1.148 20 T CB -0.598 68.287 68.868 0.027 0.000 0.863 20 T HN 0.545 nan 8.240 nan 0.000 0.436 21 T N 0.487 115.063 114.554 0.036 0.000 2.857 21 T HA 0.009 4.358 4.350 -0.002 0.000 0.266 21 T C 2.007 176.742 174.700 0.058 0.000 1.048 21 T CA 0.715 62.839 62.100 0.040 0.000 1.139 21 T CB -0.298 68.590 68.868 0.033 0.000 0.874 21 T HN 0.070 nan 8.240 nan 0.000 0.455 22 M N 0.873 120.509 119.600 0.060 0.000 2.200 22 M HA 0.241 4.720 4.480 -0.002 0.000 0.265 22 M C 2.386 178.737 176.300 0.086 0.000 1.066 22 M CA 0.854 56.202 55.300 0.080 0.000 1.127 22 M CB -1.067 31.565 32.600 0.053 0.000 1.379 22 M HN 0.322 nan 8.290 nan 0.000 0.420 23 I N 0.245 120.857 120.570 0.070 0.000 2.226 23 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 23 I C 2.591 178.771 176.117 0.106 0.000 1.100 23 I CA 1.223 62.572 61.300 0.081 0.000 1.374 23 I CB -0.553 37.495 38.000 0.079 0.000 1.057 23 I HN 0.206 nan 8.210 nan 0.000 0.413 24 A N 0.594 123.468 122.820 0.089 0.000 1.902 24 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 24 A C 2.246 179.881 177.584 0.085 0.000 1.181 24 A CA 1.598 53.682 52.037 0.078 0.000 0.623 24 A CB -0.805 18.224 19.000 0.047 0.000 0.818 24 A HN 0.379 nan 8.150 nan 0.000 0.443 25 L N -0.384 120.899 121.223 0.101 0.000 2.056 25 L HA -0.062 4.277 4.340 -0.002 0.000 0.207 25 L C 2.275 179.269 176.870 0.207 0.000 1.078 25 L CA 1.587 56.498 54.840 0.117 0.000 0.749 25 L CB -0.541 41.607 42.059 0.148 0.000 0.901 25 L HN 0.386 nan 8.230 nan 0.000 0.433 26 L N -0.367 121.008 121.223 0.253 0.000 2.046 26 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 26 L C 2.366 179.345 176.870 0.182 0.000 1.077 26 L CA 1.312 56.312 54.840 0.266 0.000 0.747 26 L CB -0.796 41.337 42.059 0.123 0.000 0.896 26 L HN 0.359 nan 8.230 nan 0.000 0.432 27 N N -0.309 118.479 118.700 0.148 0.000 2.223 27 N HA -0.223 4.516 4.740 -0.002 0.000 0.185 27 N C 1.777 177.346 175.510 0.099 0.000 1.016 27 N CA 1.165 54.301 53.050 0.144 0.000 0.863 27 N CB -0.042 38.565 38.487 0.200 0.000 0.983 27 N HN 0.449 nan 8.380 nan 0.000 0.429 28 E N 0.922 121.165 120.200 0.073 0.000 2.051 28 E HA -0.106 4.243 4.350 -0.002 0.000 0.192 28 E C 1.383 177.993 176.600 0.016 0.000 0.991 28 E CA 0.870 57.286 56.400 0.027 0.000 0.799 28 E CB 0.067 29.766 29.700 -0.001 0.000 0.748 28 E HN 0.322 nan 8.360 nan 0.000 0.449 29 N N 0.545 119.268 118.700 0.038 0.000 2.270 29 N HA -0.133 4.606 4.740 -0.002 0.000 0.181 29 N C 1.981 177.529 175.510 0.063 0.000 1.016 29 N CA 0.533 53.600 53.050 0.029 0.000 0.870 29 N CB -0.057 38.473 38.487 0.072 0.000 0.979 29 N HN 0.179 nan 8.380 nan 0.000 0.431 30 L N 1.582 122.860 121.223 0.091 0.000 2.027 30 L HA -0.031 4.308 4.340 -0.002 0.000 0.206 30 L C 2.268 179.165 176.870 0.044 0.000 1.074 30 L CA 1.447 56.331 54.840 0.073 0.000 0.745 30 L CB -0.804 41.306 42.059 0.084 0.000 0.898 30 L HN 0.032 nan 8.230 nan 0.000 0.433 31 A N -0.456 122.389 122.820 0.042 0.000 1.902 31 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 31 A C 2.447 180.030 177.584 -0.001 0.000 1.181 31 A CA 1.909 53.961 52.037 0.025 0.000 0.623 31 A CB -1.211 17.804 19.000 0.024 0.000 0.818 31 A HN 0.576 nan 8.150 nan 0.000 0.443 32 A N -0.374 122.437 122.820 -0.016 0.000 1.902 32 A HA -0.093 4.226 4.320 -0.002 0.000 0.217 32 A C 2.438 179.982 177.584 -0.067 0.000 1.181 32 A CA 2.547 54.557 52.037 -0.046 0.000 0.623 32 A CB -1.279 17.683 19.000 -0.062 0.000 0.818 32 A HN 0.745 nan 8.150 nan 0.000 0.443 33 T N -1.868 112.656 114.554 -0.049 0.000 2.896 33 T HA 0.042 4.391 4.350 -0.002 0.000 0.263 33 T C 1.847 176.515 174.700 -0.053 0.000 1.050 33 T CA 1.150 63.211 62.100 -0.064 0.000 1.140 33 T CB -0.515 68.341 68.868 -0.019 0.000 0.877 33 T HN 0.310 nan 8.240 nan 0.000 0.457 34 I N 2.013 122.569 120.570 -0.023 0.000 2.179 34 I HA -0.154 4.015 4.170 -0.002 0.000 0.242 34 I C 2.674 178.772 176.117 -0.031 0.000 1.088 34 I CA 1.812 63.102 61.300 -0.017 0.000 1.357 34 I CB -0.466 37.537 38.000 0.005 0.000 1.051 34 I HN 0.225 nan 8.210 nan 0.000 0.409 35 D N 0.915 121.296 120.400 -0.032 0.000 2.123 35 D HA -0.203 4.436 4.640 -0.002 0.000 0.196 35 D C 2.028 178.284 176.300 -0.073 0.000 0.992 35 D CA 1.226 55.205 54.000 -0.035 0.000 0.833 35 D CB -0.076 40.710 40.800 -0.023 0.000 0.954 35 D HN 0.118 nan 8.370 nan 0.000 0.455 36 L N 0.352 121.505 121.223 -0.116 0.000 2.083 36 L HA 0.000 4.340 4.340 -0.002 0.000 0.209 36 L C 2.198 178.970 176.870 -0.163 0.000 1.083 36 L CA 1.867 56.592 54.840 -0.193 0.000 0.752 36 L CB -0.895 40.963 42.059 -0.335 0.000 0.899 36 L HN 0.061 nan 8.230 nan 0.000 0.433 37 A N -0.829 121.921 122.820 -0.117 0.000 1.883 37 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 37 A C 2.148 179.662 177.584 -0.117 0.000 1.186 37 A CA 2.037 54.020 52.037 -0.091 0.000 0.624 37 A CB -0.859 18.106 19.000 -0.059 0.000 0.822 37 A HN 0.395 nan 8.150 nan 0.000 0.444 38 L N -0.356 120.810 121.223 -0.094 0.000 2.046 38 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 38 L C 2.403 179.174 176.870 -0.166 0.000 1.077 38 L CA 1.516 56.301 54.840 -0.091 0.000 0.747 38 L CB -0.577 41.470 42.059 -0.020 0.000 0.896 38 L HN 0.396 nan 8.230 nan 0.000 0.432 39 I N -1.222 119.236 120.570 -0.186 0.000 2.208 39 I HA -0.345 3.824 4.170 -0.002 0.000 0.245 39 I C 2.275 178.147 176.117 -0.408 0.000 1.097 39 I CA 1.549 62.638 61.300 -0.353 0.000 1.363 39 I CB -0.533 37.276 38.000 -0.318 0.000 1.051 39 I HN 0.283 nan 8.210 nan 0.000 0.413 40 T N 0.425 114.842 114.554 -0.228 0.000 2.708 40 T HA -0.160 4.189 4.350 -0.002 0.000 0.266 40 T C 1.991 176.493 174.700 -0.329 0.000 1.037 40 T CA 1.094 63.101 62.100 -0.155 0.000 1.146 40 T CB -0.078 68.799 68.868 0.016 0.000 0.865 40 T HN 0.167 nan 8.240 nan 0.000 0.435 41 K N 0.834 120.948 120.400 -0.477 0.000 2.097 41 K HA -0.026 4.293 4.320 -0.002 0.000 0.205 41 K C 2.446 178.417 176.600 -1.048 0.000 1.050 41 K CA 0.968 56.704 56.287 -0.919 0.000 0.938 41 K CB -0.376 31.462 32.500 -1.103 0.000 0.718 41 K HN 0.284 nan 8.250 nan 0.000 0.442 42 Q N 1.043 120.509 119.800 -0.557 0.000 2.045 42 Q HA -0.140 4.199 4.340 -0.002 0.000 0.206 42 Q C 1.839 177.786 176.000 -0.088 0.000 0.991 42 Q CA 2.342 58.063 55.803 -0.136 0.000 0.851 42 Q CB -0.418 28.287 28.738 -0.056 0.000 0.911 42 Q HN 0.255 nan 8.270 nan 0.000 0.418 43 A N -0.608 122.068 122.820 -0.240 0.000 1.877 43 A HA -0.233 4.086 4.320 -0.002 0.000 0.216 43 A C 2.036 179.427 177.584 -0.322 0.000 1.186 43 A CA 1.893 53.731 52.037 -0.331 0.000 0.620 43 A CB -1.229 17.655 19.000 -0.193 0.000 0.822 43 A HN 0.753 nan 8.150 nan 0.000 0.443 44 H N -1.674 117.169 119.070 -0.378 0.000 2.319 44 H HA -0.226 4.329 4.556 -0.001 0.000 0.297 44 H C 1.803 177.144 175.328 0.022 0.000 1.097 44 H CA 2.515 58.366 56.048 -0.327 0.000 1.285 44 H CB -0.233 29.180 29.762 -0.582 0.000 1.368 44 H HN 0.625 nan 8.280 nan 0.000 0.495 45 W N 0.440 121.760 121.300 0.034 0.000 2.418 45 W HA 0.016 4.675 4.660 -0.002 0.000 0.292 45 W C 1.401 177.981 176.519 0.102 0.000 1.213 45 W CA 0.702 58.089 57.345 0.070 0.000 1.283 45 W CB -0.493 29.038 29.460 0.119 0.000 1.119 45 W HN 0.374 nan 8.180 nan 0.000 0.542 46 N N 0.418 119.285 118.700 0.278 0.000 2.205 46 N HA 0.056 4.795 4.740 -0.002 0.000 0.201 46 N C 0.697 176.365 175.510 0.264 0.000 1.128 46 N CA 0.029 53.256 53.050 0.296 0.000 0.867 46 N CB 0.585 39.259 38.487 0.311 0.000 0.996 46 N HN 0.132 nan 8.380 nan 0.000 0.503 47 L N -0.306 120.974 121.223 0.094 0.000 2.439 47 L HA 0.397 4.736 4.340 -0.002 0.000 0.269 47 L C -0.506 176.587 176.870 0.371 0.000 1.179 47 L CA -0.011 54.942 54.840 0.188 0.000 0.828 47 L CB 0.573 42.651 42.059 0.033 0.000 1.106 47 L HN -0.200 nan 8.230 nan 0.000 0.467 48 K N 2.326 122.922 120.400 0.327 0.000 2.546 48 K HA 0.819 5.138 4.320 -0.002 0.000 0.264 48 K C -0.640 176.072 176.600 0.188 0.000 0.937 48 K CA -0.449 55.954 56.287 0.193 0.000 0.833 48 K CB 2.189 34.759 32.500 0.117 0.000 1.378 48 K HN 1.125 nan 8.250 nan 0.000 0.432 49 G N 1.040 109.916 108.800 0.127 0.000 2.355 49 G HA2 -0.051 3.908 3.960 -0.002 0.000 0.619 49 G HA3 -0.051 3.908 3.960 -0.002 0.000 0.619 49 G C -2.642 172.332 174.900 0.123 0.000 1.337 49 G CA -1.051 44.117 45.100 0.114 0.000 0.993 49 G HN 0.340 nan 8.290 nan 0.000 0.599 50 P HA -0.008 nan 4.420 nan 0.000 0.222 50 P C 1.285 178.643 177.300 0.096 0.000 1.147 50 P CA 1.234 64.381 63.100 0.079 0.000 0.790 50 P CB 0.095 31.829 31.700 0.057 0.000 0.780 51 Q N -2.146 117.716 119.800 0.103 0.000 2.280 51 Q HA 0.088 4.427 4.340 -0.002 0.000 0.202 51 Q C 1.355 177.400 176.000 0.075 0.000 0.903 51 Q CA -0.295 55.555 55.803 0.078 0.000 0.948 51 Q CB -0.571 28.203 28.738 0.060 0.000 1.058 51 Q HN 0.162 nan 8.270 nan 0.000 0.493 52 F N 1.409 121.356 119.950 -0.006 0.000 2.043 52 F HA -0.335 4.191 4.527 -0.001 0.000 0.297 52 F C 1.718 177.509 175.800 -0.016 0.000 1.118 52 F CA 1.705 59.691 58.000 -0.022 0.000 1.202 52 F CB -0.195 38.776 39.000 -0.049 0.000 0.965 52 F HN 0.195 nan 8.300 nan 0.000 0.482 53 I N 0.732 121.205 120.570 -0.161 0.000 2.252 53 I HA -0.098 4.071 4.170 -0.002 0.000 0.245 53 I C 2.408 178.389 176.117 -0.227 0.000 1.102 53 I CA 1.697 62.811 61.300 -0.310 0.000 1.385 53 I CB -1.158 36.841 38.000 -0.000 0.000 1.064 53 I HN 0.238 nan 8.210 nan 0.000 0.414 54 A N -0.528 122.215 122.820 -0.129 0.000 1.933 54 A HA -0.120 4.199 4.320 -0.002 0.000 0.218 54 A C 2.334 179.819 177.584 -0.164 0.000 1.175 54 A CA 2.028 53.999 52.037 -0.109 0.000 0.628 54 A CB -1.086 17.881 19.000 -0.056 0.000 0.814 54 A HN 0.314 nan 8.150 nan 0.000 0.444 55 V N -0.808 118.983 119.914 -0.204 0.000 2.488 55 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 55 V C 2.378 178.304 176.094 -0.279 0.000 1.046 55 V CA 2.189 64.328 62.300 -0.269 0.000 1.053 55 V CB -1.011 30.645 31.823 -0.279 0.000 0.679 55 V HN 0.829 nan 8.190 nan 0.000 0.458 56 H N 1.057 119.851 119.070 -0.460 0.000 2.289 56 H HA -0.208 4.347 4.556 -0.001 0.000 0.296 56 H C 2.286 177.512 175.328 -0.170 0.000 1.091 56 H CA 2.501 58.272 56.048 -0.463 0.000 1.274 56 H CB 0.037 29.195 29.762 -1.007 0.000 1.364 56 H HN 0.521 nan 8.280 nan 0.000 0.490 57 E N -0.268 119.826 120.200 -0.177 0.000 2.072 57 E HA -0.181 4.168 4.350 -0.002 0.000 0.191 57 E C 2.399 178.859 176.600 -0.234 0.000 0.985 57 E CA 0.961 57.264 56.400 -0.162 0.000 0.801 57 E CB -0.148 29.501 29.700 -0.085 0.000 0.750 57 E HN 0.541 nan 8.360 nan 0.000 0.452 58 M N 0.878 120.309 119.600 -0.281 0.000 2.106 58 M HA -0.216 4.263 4.480 -0.002 0.000 0.259 58 M C 2.017 177.894 176.300 -0.706 0.000 1.068 58 M CA 1.548 56.600 55.300 -0.414 0.000 1.100 58 M CB -0.021 32.323 32.600 -0.428 0.000 1.351 58 M HN 0.101 nan 8.290 nan 0.000 0.404 59 L N -0.334 120.514 121.223 -0.626 0.000 2.201 59 L HA -0.203 4.136 4.340 -0.002 0.000 0.212 59 L C 1.830 178.440 176.870 -0.434 0.000 1.105 59 L CA 0.781 55.268 54.840 -0.588 0.000 0.775 59 L CB -0.802 41.043 42.059 -0.356 0.000 0.913 59 L HN 0.271 nan 8.230 nan 0.000 0.440 60 D N 0.160 120.285 120.400 -0.458 0.000 2.144 60 D HA -0.112 4.527 4.640 -0.002 0.000 0.200 60 D C 2.158 178.328 176.300 -0.217 0.000 0.978 60 D CA 1.344 55.089 54.000 -0.426 0.000 0.833 60 D CB -0.193 40.359 40.800 -0.412 0.000 0.961 60 D HN 0.285 nan 8.370 nan 0.000 0.470 61 G N 0.214 108.909 108.800 -0.176 0.000 2.440 61 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.218 61 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.218 61 G C 1.367 176.339 174.900 0.120 0.000 1.154 61 G CA 0.343 45.423 45.100 -0.033 0.000 0.767 61 G HN 0.153 nan 8.290 nan 0.000 0.552 62 F N 1.205 121.120 119.950 -0.058 0.000 2.102 62 F HA -0.001 4.524 4.527 -0.002 0.000 0.298 62 F C 2.649 178.444 175.800 -0.009 0.000 1.105 62 F CA 1.127 59.124 58.000 -0.005 0.000 1.239 62 F CB -1.048 37.972 39.000 0.033 0.000 0.991 62 F HN 0.113 nan 8.300 nan 0.000 0.474 63 R N 1.073 121.639 120.500 0.109 0.000 2.096 63 R HA -0.094 4.245 4.340 -0.002 0.000 0.235 63 R C 2.147 178.440 176.300 -0.011 0.000 1.127 63 R CA 1.617 57.715 56.100 -0.003 0.000 0.968 63 R CB -1.024 29.193 30.300 -0.139 0.000 0.861 63 R HN 0.161 nan 8.270 nan 0.000 0.440 64 A N 0.552 123.361 122.820 -0.018 0.000 1.902 64 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 64 A C 2.018 179.591 177.584 -0.018 0.000 1.181 64 A CA 1.701 53.722 52.037 -0.026 0.000 0.623 64 A CB -0.489 18.494 19.000 -0.029 0.000 0.818 64 A HN 0.551 nan 8.150 nan 0.000 0.443 65 E N -0.161 120.055 120.200 0.027 0.000 2.047 65 E HA -0.136 4.213 4.350 -0.002 0.000 0.191 65 E C 1.997 178.631 176.600 0.057 0.000 0.987 65 E CA 1.125 57.544 56.400 0.031 0.000 0.799 65 E CB -0.319 29.447 29.700 0.110 0.000 0.752 65 E HN 0.619 nan 8.360 nan 0.000 0.449 66 L N 1.352 122.629 121.223 0.091 0.000 2.042 66 L HA -0.236 4.103 4.340 -0.002 0.000 0.210 66 L C 2.079 178.965 176.870 0.028 0.000 1.076 66 L CA 1.026 55.914 54.840 0.080 0.000 0.749 66 L CB -0.465 41.608 42.059 0.023 0.000 0.893 66 L HN 0.081 nan 8.230 nan 0.000 0.432 67 D N 0.042 120.434 120.400 -0.013 0.000 2.123 67 D HA -0.192 4.447 4.640 -0.002 0.000 0.196 67 D C 1.831 178.095 176.300 -0.059 0.000 0.992 67 D CA 1.291 55.273 54.000 -0.031 0.000 0.833 67 D CB -0.253 40.524 40.800 -0.038 0.000 0.954 67 D HN 0.303 nan 8.370 nan 0.000 0.455 68 D N -0.331 119.995 120.400 -0.123 0.000 2.144 68 D HA -0.121 4.518 4.640 -0.002 0.000 0.199 68 D C 1.969 178.135 176.300 -0.223 0.000 0.984 68 D CA 0.854 54.732 54.000 -0.203 0.000 0.834 68 D CB -0.251 40.369 40.800 -0.299 0.000 0.955 68 D HN 0.413 nan 8.370 nan 0.000 0.465 69 H N 0.124 119.184 119.070 -0.016 0.000 2.395 69 H HA 0.010 4.565 4.556 -0.001 0.000 0.299 69 H C 2.421 177.744 175.328 -0.008 0.000 1.070 69 H CA 0.337 56.378 56.048 -0.012 0.000 1.356 69 H CB -0.247 29.512 29.762 -0.004 0.000 1.401 69 H HN 0.007 nan 8.280 nan 0.000 0.524 70 V N 1.248 121.212 119.914 0.083 0.000 2.287 70 V HA -0.266 3.853 4.120 -0.002 0.000 0.248 70 V C 2.252 178.357 176.094 0.018 0.000 1.053 70 V CA 2.294 64.620 62.300 0.044 0.000 1.027 70 V CB -0.456 31.378 31.823 0.019 0.000 0.646 70 V HN 0.341 nan 8.190 nan 0.000 0.447 71 D N -0.580 119.815 120.400 -0.008 0.000 2.117 71 D HA -0.148 4.491 4.640 -0.002 0.000 0.197 71 D C 2.212 178.497 176.300 -0.025 0.000 0.987 71 D CA 1.745 55.731 54.000 -0.023 0.000 0.829 71 D CB -0.088 40.688 40.800 -0.039 0.000 0.961 71 D HN 0.408 nan 8.370 nan 0.000 0.460 72 T N -0.132 114.409 114.554 -0.023 0.000 2.746 72 T HA -0.081 4.268 4.350 -0.002 0.000 0.267 72 T C 2.053 176.728 174.700 -0.041 0.000 1.039 72 T CA 0.788 62.870 62.100 -0.030 0.000 1.142 72 T CB -0.180 68.680 68.868 -0.014 0.000 0.866 72 T HN 0.178 nan 8.240 nan 0.000 0.444 73 I N 1.220 121.781 120.570 -0.014 0.000 2.202 73 I HA -0.147 4.022 4.170 -0.002 0.000 0.242 73 I C 2.932 179.037 176.117 -0.019 0.000 1.091 73 I CA 1.066 62.349 61.300 -0.028 0.000 1.368 73 I CB -0.482 37.557 38.000 0.064 0.000 1.058 73 I HN 0.182 nan 8.210 nan 0.000 0.410 74 A N 0.514 123.331 122.820 -0.004 0.000 1.883 74 A HA -0.253 4.066 4.320 -0.002 0.000 0.217 74 A C 2.197 179.760 177.584 -0.036 0.000 1.186 74 A CA 1.899 53.928 52.037 -0.013 0.000 0.624 74 A CB -0.679 18.311 19.000 -0.016 0.000 0.822 74 A HN 0.464 nan 8.150 nan 0.000 0.444 75 E N -1.192 118.984 120.200 -0.041 0.000 2.204 75 E HA -0.188 4.161 4.350 -0.002 0.000 0.194 75 E C 2.227 178.796 176.600 -0.053 0.000 0.989 75 E CA 0.988 57.359 56.400 -0.049 0.000 0.824 75 E CB -0.093 29.579 29.700 -0.047 0.000 0.756 75 E HN 0.471 nan 8.360 nan 0.000 0.477 76 R N 1.351 121.813 120.500 -0.062 0.000 2.081 76 R HA -0.088 4.251 4.340 -0.002 0.000 0.235 76 R C 2.014 178.282 176.300 -0.053 0.000 1.131 76 R CA 1.607 57.663 56.100 -0.074 0.000 0.960 76 R CB -0.633 29.594 30.300 -0.122 0.000 0.856 76 R HN 0.134 nan 8.270 nan 0.000 0.436 77 A N -0.336 122.462 122.820 -0.038 0.000 1.933 77 A HA -0.099 4.220 4.320 -0.002 0.000 0.218 77 A C 2.287 179.858 177.584 -0.021 0.000 1.175 77 A CA 1.802 53.830 52.037 -0.014 0.000 0.628 77 A CB -0.632 18.372 19.000 0.006 0.000 0.814 77 A HN 0.192 nan 8.150 nan 0.000 0.444 78 V N -0.314 119.576 119.914 -0.040 0.000 2.379 78 V HA -0.287 3.832 4.120 -0.002 0.000 0.245 78 V C 2.570 178.643 176.094 -0.034 0.000 1.044 78 V CA 2.102 64.375 62.300 -0.046 0.000 1.036 78 V CB -0.946 30.836 31.823 -0.068 0.000 0.664 78 V HN 0.630 nan 8.190 nan 0.000 0.453 79 Q N 0.089 119.867 119.800 -0.036 0.000 2.135 79 Q HA -0.154 4.185 4.340 -0.002 0.000 0.204 79 Q C 2.010 177.999 176.000 -0.018 0.000 0.981 79 Q CA 2.039 57.823 55.803 -0.031 0.000 0.856 79 Q CB -0.279 28.437 28.738 -0.037 0.000 0.902 79 Q HN 0.865 nan 8.270 nan 0.000 0.425 80 I N -4.184 116.378 120.570 -0.014 0.000 3.810 80 I HA 0.343 4.512 4.170 -0.002 0.000 0.322 80 I C 0.802 176.926 176.117 0.012 0.000 1.288 80 I CA 0.636 61.934 61.300 -0.003 0.000 1.143 80 I CB -0.014 37.983 38.000 -0.005 0.000 1.012 80 I HN 0.210 nan 8.210 nan 0.000 0.423 81 G N 0.708 109.518 108.800 0.018 0.000 2.179 81 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.220 81 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.220 81 G C 0.420 175.356 174.900 0.060 0.000 0.990 81 G CA -0.309 44.818 45.100 0.045 0.000 0.646 81 G HN 0.815 nan 8.290 nan 0.000 0.517 82 G N -0.986 107.836 108.800 0.036 0.000 2.557 82 G HA2 0.647 4.606 3.960 -0.002 0.000 0.302 82 G HA3 0.647 4.606 3.960 -0.002 0.000 0.302 82 G C -0.262 174.634 174.900 -0.007 0.000 1.311 82 G CA 0.370 45.493 45.100 0.038 0.000 1.030 82 G HN 0.538 nan 8.290 nan 0.000 0.509 83 T N 0.177 114.695 114.554 -0.059 0.000 2.824 83 T HA 0.597 4.946 4.350 -0.002 0.000 0.280 83 T C 0.180 174.648 174.700 -0.386 0.000 0.995 83 T CA -0.043 61.887 62.100 -0.283 0.000 1.009 83 T CB 1.539 70.135 68.868 -0.454 0.000 0.955 83 T HN 0.785 nan 8.240 nan 0.000 0.452 84 A N 2.860 125.466 122.820 -0.357 0.000 2.289 84 A HA 0.636 4.955 4.320 -0.002 0.000 0.298 84 A C -1.216 176.149 177.584 -0.364 0.000 1.208 84 A CA -0.471 51.421 52.037 -0.241 0.000 0.845 84 A CB 0.015 18.947 19.000 -0.113 0.000 1.125 84 A HN 0.840 nan 8.150 nan 0.000 0.517 85 Y N 1.406 121.716 120.300 0.017 0.000 2.402 85 Y HA 0.510 5.059 4.550 -0.001 0.000 0.332 85 Y C 1.127 177.036 175.900 0.014 0.000 0.960 85 Y CA -0.019 58.090 58.100 0.016 0.000 1.228 85 Y CB 2.007 40.477 38.460 0.017 0.000 1.120 85 Y HN 0.731 nan 8.280 nan 0.000 0.491 86 G N 1.106 109.977 108.800 0.118 0.000 4.165 86 G HA2 0.074 4.033 3.960 -0.002 0.000 0.287 86 G HA3 0.074 4.033 3.960 -0.002 0.000 0.287 86 G C 0.040 174.977 174.900 0.061 0.000 1.019 86 G CA -0.361 44.783 45.100 0.074 0.000 0.806 86 G HN 0.533 nan 8.290 nan 0.000 0.447 87 T N -2.013 112.588 114.554 0.077 0.000 2.828 87 T HA 0.330 4.679 4.350 -0.002 0.000 0.290 87 T C 1.973 176.705 174.700 0.053 0.000 1.019 87 T CA 0.717 62.853 62.100 0.060 0.000 1.031 87 T CB 1.278 70.186 68.868 0.066 0.000 1.001 87 T HN 0.172 nan 8.240 nan 0.000 0.531 88 T N -0.640 113.941 114.554 0.045 0.000 2.759 88 T HA -0.200 4.149 4.350 -0.002 0.000 0.269 88 T C 1.799 176.522 174.700 0.038 0.000 1.042 88 T CA 1.260 63.384 62.100 0.041 0.000 1.140 88 T CB -0.564 68.329 68.868 0.040 0.000 0.864 88 T HN 0.602 nan 8.240 nan 0.000 0.455 89 Q N 0.729 120.552 119.800 0.039 0.000 2.119 89 Q HA 0.083 4.422 4.340 -0.002 0.000 0.201 89 Q C 2.569 178.586 176.000 0.027 0.000 0.972 89 Q CA 1.127 56.949 55.803 0.032 0.000 0.847 89 Q CB -0.650 28.106 28.738 0.031 0.000 0.903 89 Q HN 0.469 nan 8.270 nan 0.000 0.433 90 V N -0.564 119.374 119.914 0.040 0.000 2.323 90 V HA -0.184 3.935 4.120 -0.002 0.000 0.244 90 V C 2.043 178.153 176.094 0.027 0.000 1.041 90 V CA 1.273 63.593 62.300 0.032 0.000 1.025 90 V CB -0.415 31.455 31.823 0.078 0.000 0.656 90 V HN 0.174 nan 8.190 nan 0.000 0.451 91 V N -0.536 119.400 119.914 0.037 0.000 2.427 91 V HA -0.192 3.927 4.120 -0.002 0.000 0.248 91 V C 2.445 178.551 176.094 0.020 0.000 1.051 91 V CA 1.925 64.242 62.300 0.029 0.000 1.048 91 V CB -0.204 31.637 31.823 0.030 0.000 0.666 91 V HN 0.434 nan 8.190 nan 0.000 0.456 92 V N 0.474 120.402 119.914 0.022 0.000 2.515 92 V HA -0.217 3.902 4.120 -0.002 0.000 0.250 92 V C 2.732 178.834 176.094 0.012 0.000 1.058 92 V CA 2.627 64.940 62.300 0.021 0.000 1.064 92 V CB -0.305 31.533 31.823 0.025 0.000 0.675 92 V HN 0.654 nan 8.190 nan 0.000 0.461 93 K N -0.994 119.410 120.400 0.007 0.000 2.116 93 K HA -0.024 4.295 4.320 -0.002 0.000 0.203 93 K C 1.854 178.449 176.600 -0.008 0.000 1.052 93 K CA 1.326 57.611 56.287 -0.003 0.000 0.952 93 K CB -0.296 32.197 32.500 -0.012 0.000 0.729 93 K HN 0.589 nan 8.250 nan 0.000 0.446 94 E N 0.071 120.267 120.200 -0.006 0.000 2.431 94 E HA 0.085 4.434 4.350 -0.002 0.000 0.200 94 E C 0.315 176.911 176.600 -0.007 0.000 0.995 94 E CA 0.096 56.490 56.400 -0.011 0.000 0.915 94 E CB 0.432 30.125 29.700 -0.011 0.000 0.930 94 E HN 0.376 nan 8.360 nan 0.000 0.496 95 S N 0.280 115.978 115.700 -0.002 0.000 2.548 95 S HA 0.314 4.783 4.470 -0.002 0.000 0.277 95 S C 0.926 175.523 174.600 -0.006 0.000 1.315 95 S CA 0.269 58.465 58.200 -0.006 0.000 1.050 95 S CB 0.996 64.194 63.200 -0.003 0.000 0.918 95 S HN 0.278 nan 8.310 nan 0.000 0.497 96 R N 4.026 124.518 120.500 -0.012 0.000 2.334 96 R HA 0.422 4.761 4.340 -0.002 0.000 0.216 96 R C 0.636 176.934 176.300 -0.003 0.000 0.905 96 R CA 0.125 56.219 56.100 -0.009 0.000 1.064 96 R CB -0.976 29.314 30.300 -0.017 0.000 1.046 96 R HN 0.746 nan 8.270 nan 0.000 0.508 97 L N 1.963 123.185 121.223 -0.001 0.000 2.455 97 L HA 0.159 4.498 4.340 -0.002 0.000 0.272 97 L C 0.705 177.593 176.870 0.030 0.000 1.174 97 L CA -0.220 54.627 54.840 0.013 0.000 0.869 97 L CB 0.982 43.047 42.059 0.011 0.000 1.130 97 L HN 0.323 nan 8.230 nan 0.000 0.474 98 K N 5.218 125.639 120.400 0.035 0.000 2.484 98 K HA 0.095 4.414 4.320 -0.002 0.000 0.280 98 K C -2.180 174.456 176.600 0.061 0.000 1.013 98 K CA -1.232 55.076 56.287 0.036 0.000 1.029 98 K CB 0.507 33.022 32.500 0.024 0.000 0.902 98 K HN 0.216 nan 8.250 nan 0.000 0.481 99 P HA -0.153 nan 4.420 nan 0.000 0.261 99 P C -1.235 176.124 177.300 0.099 0.000 1.173 99 P CA 0.362 63.509 63.100 0.078 0.000 0.760 99 P CB 0.126 31.857 31.700 0.050 0.000 0.783 100 Y N 6.488 126.801 120.300 0.021 0.000 2.359 100 Y HA 0.244 4.794 4.550 -0.001 0.000 0.330 100 Y C -1.617 174.293 175.900 0.016 0.000 1.143 100 Y CA -1.977 56.138 58.100 0.024 0.000 1.318 100 Y CB 0.214 38.701 38.460 0.045 0.000 1.234 100 Y HN 0.360 nan 8.280 nan 0.000 0.522 101 P HA 0.065 nan 4.420 nan 0.000 0.276 101 P C -0.039 177.187 177.300 -0.124 0.000 1.235 101 P CA -0.148 62.800 63.100 -0.252 0.000 0.772 101 P CB 1.032 32.509 31.700 -0.371 0.000 0.871 102 T N -2.442 112.103 114.554 -0.015 0.000 3.122 102 T HA 0.050 4.399 4.350 -0.002 0.000 0.250 102 T C 0.367 175.044 174.700 -0.039 0.000 1.067 102 T CA -0.051 62.078 62.100 0.048 0.000 0.966 102 T CB -0.527 68.404 68.868 0.105 0.000 1.002 102 T HN 0.385 nan 8.240 nan 0.000 0.542 103 D N 1.445 121.768 120.400 -0.127 0.000 2.623 103 D HA 0.213 4.852 4.640 -0.002 0.000 0.252 103 D C 0.406 176.534 176.300 -0.287 0.000 1.294 103 D CA -0.729 53.214 54.000 -0.096 0.000 0.824 103 D CB -0.554 40.272 40.800 0.044 0.000 1.070 103 D HN 0.720 nan 8.370 nan 0.000 0.487 104 I N -3.873 116.334 120.570 -0.605 0.000 2.750 104 I HA 0.620 4.789 4.170 -0.002 0.000 0.308 104 I C -0.469 175.086 176.117 -0.936 0.000 1.016 104 I CA -1.077 59.853 61.300 -0.617 0.000 1.098 104 I CB 1.638 39.300 38.000 -0.564 0.000 1.279 104 I HN -0.251 nan 8.210 nan 0.000 0.454 105 Y N 2.359 122.676 120.300 0.029 0.000 3.006 105 Y HA 0.463 5.012 4.550 -0.002 0.000 0.236 105 Y C 1.346 177.411 175.900 0.275 0.000 1.088 105 Y CA 0.288 58.534 58.100 0.243 0.000 1.307 105 Y CB -0.491 38.055 38.460 0.143 0.000 1.445 105 Y HN 0.716 nan 8.280 nan 0.000 0.433 106 A N 1.199 124.190 122.820 0.285 0.000 2.561 106 A HA 0.206 4.525 4.320 -0.002 0.000 0.234 106 A C 1.420 179.159 177.584 0.258 0.000 1.055 106 A CA 0.273 52.449 52.037 0.232 0.000 0.756 106 A CB 0.098 19.199 19.000 0.168 0.000 0.986 106 A HN 0.246 nan 8.150 nan 0.000 0.505 107 V N 1.962 122.017 119.914 0.235 0.000 2.282 107 V HA -0.303 3.816 4.120 -0.002 0.000 0.249 107 V C 2.281 178.473 176.094 0.164 0.000 1.057 107 V CA 2.850 65.268 62.300 0.197 0.000 1.032 107 V CB -1.352 30.546 31.823 0.126 0.000 0.645 107 V HN 1.149 nan 8.190 nan 0.000 0.447 108 H N 0.483 119.600 119.070 0.078 0.000 2.353 108 H HA -0.189 4.367 4.556 -0.001 0.000 0.298 108 H C 2.057 177.409 175.328 0.040 0.000 1.103 108 H CA 2.234 58.314 56.048 0.054 0.000 1.293 108 H CB -0.123 29.666 29.762 0.045 0.000 1.372 108 H HN 0.446 nan 8.280 nan 0.000 0.501 109 D N -0.575 119.854 120.400 0.048 0.000 2.117 109 D HA -0.140 4.500 4.640 -0.002 0.000 0.198 109 D C 2.144 178.351 176.300 -0.156 0.000 0.982 109 D CA 1.137 55.085 54.000 -0.087 0.000 0.828 109 D CB -0.419 40.315 40.800 -0.110 0.000 0.967 109 D HN 0.586 nan 8.370 nan 0.000 0.464 110 H N 0.545 119.617 119.070 0.004 0.000 2.353 110 H HA -0.026 4.529 4.556 -0.001 0.000 0.300 110 H C 2.484 177.834 175.328 0.038 0.000 1.090 110 H CA 0.634 56.726 56.048 0.072 0.000 1.327 110 H CB -0.241 29.586 29.762 0.108 0.000 1.383 110 H HN 0.159 nan 8.280 nan 0.000 0.508 111 L N -0.018 121.239 121.223 0.058 0.000 2.042 111 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 111 L C 2.736 179.578 176.870 -0.047 0.000 1.076 111 L CA 0.786 55.609 54.840 -0.029 0.000 0.749 111 L CB -0.414 41.586 42.059 -0.099 0.000 0.893 111 L HN 0.053 nan 8.230 nan 0.000 0.432 112 V N -0.141 119.684 119.914 -0.149 0.000 2.343 112 V HA -0.280 3.839 4.120 -0.002 0.000 0.247 112 V C 2.692 178.774 176.094 -0.021 0.000 1.051 112 V CA 1.834 64.061 62.300 -0.122 0.000 1.036 112 V CB -0.847 30.852 31.823 -0.207 0.000 0.654 112 V HN 0.489 nan 8.190 nan 0.000 0.451 113 A N -0.437 122.378 122.820 -0.009 0.000 1.930 113 A HA -0.094 4.225 4.320 -0.002 0.000 0.217 113 A C 2.201 179.940 177.584 0.258 0.000 1.175 113 A CA 1.516 53.577 52.037 0.040 0.000 0.627 113 A CB -0.449 18.444 19.000 -0.179 0.000 0.815 113 A HN 0.500 nan 8.150 nan 0.000 0.443 114 L N -0.683 120.722 121.223 0.302 0.000 2.056 114 L HA -0.144 4.195 4.340 -0.002 0.000 0.207 114 L C 2.428 179.451 176.870 0.255 0.000 1.078 114 L CA 1.121 56.152 54.840 0.318 0.000 0.749 114 L CB -0.522 41.659 42.059 0.203 0.000 0.901 114 L HN 0.341 nan 8.230 nan 0.000 0.433 115 I N 0.010 120.664 120.570 0.139 0.000 2.194 115 I HA -0.355 3.814 4.170 -0.002 0.000 0.246 115 I C 2.678 178.873 176.117 0.130 0.000 1.093 115 I CA 1.634 63.002 61.300 0.115 0.000 1.355 115 I CB -0.298 37.741 38.000 0.065 0.000 1.046 115 I HN 0.374 nan 8.210 nan 0.000 0.413 116 E N 1.174 121.441 120.200 0.113 0.000 2.051 116 E HA -0.266 4.083 4.350 -0.002 0.000 0.192 116 E C 2.362 179.024 176.600 0.103 0.000 0.991 116 E CA 1.444 57.897 56.400 0.088 0.000 0.799 116 E CB 0.045 29.784 29.700 0.065 0.000 0.748 116 E HN 0.394 nan 8.360 nan 0.000 0.449 117 R N -1.017 119.574 120.500 0.152 0.000 2.075 117 R HA -0.046 4.293 4.340 -0.002 0.000 0.226 117 R C 2.287 178.617 176.300 0.050 0.000 1.114 117 R CA 1.345 57.508 56.100 0.105 0.000 0.972 117 R CB -0.367 30.013 30.300 0.134 0.000 0.869 117 R HN 0.279 nan 8.270 nan 0.000 0.437 118 Y N 0.093 120.395 120.300 0.005 0.000 2.224 118 Y HA -0.159 4.390 4.550 -0.002 0.000 0.289 118 Y C 2.528 178.407 175.900 -0.035 0.000 1.146 118 Y CA 1.367 59.446 58.100 -0.036 0.000 1.182 118 Y CB -0.449 37.978 38.460 -0.055 0.000 0.983 118 Y HN 0.203 nan 8.280 nan 0.000 0.524 119 G N -0.322 108.558 108.800 0.133 0.000 2.421 119 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.216 119 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.216 119 G C 1.193 176.102 174.900 0.015 0.000 1.171 119 G CA 1.367 46.506 45.100 0.065 0.000 0.775 119 G HN 0.273 nan 8.290 nan 0.000 0.543 120 D N 0.141 120.545 120.400 0.006 0.000 2.097 120 D HA -0.089 4.550 4.640 -0.002 0.000 0.195 120 D C 2.795 179.061 176.300 -0.057 0.000 0.989 120 D CA 0.863 54.850 54.000 -0.022 0.000 0.827 120 D CB -0.472 40.318 40.800 -0.016 0.000 0.966 120 D HN 0.212 nan 8.370 nan 0.000 0.456 121 V N 1.167 121.029 119.914 -0.087 0.000 2.358 121 V HA -0.177 3.942 4.120 -0.002 0.000 0.246 121 V C 2.490 178.512 176.094 -0.120 0.000 1.047 121 V CA 1.607 63.829 62.300 -0.130 0.000 1.035 121 V CB -0.865 30.834 31.823 -0.206 0.000 0.658 121 V HN 0.175 nan 8.190 nan 0.000 0.452 122 A N 0.787 123.552 122.820 -0.091 0.000 1.908 122 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 122 A C 2.066 179.606 177.584 -0.073 0.000 1.181 122 A CA 2.257 54.252 52.037 -0.071 0.000 0.627 122 A CB -0.662 18.326 19.000 -0.020 0.000 0.818 122 A HN 0.597 nan 8.150 nan 0.000 0.445 123 N N -0.431 118.233 118.700 -0.061 0.000 2.270 123 N HA -0.084 4.655 4.740 -0.002 0.000 0.181 123 N C 1.568 177.023 175.510 -0.092 0.000 1.016 123 N CA 1.264 54.277 53.050 -0.062 0.000 0.870 123 N CB -0.535 37.928 38.487 -0.041 0.000 0.979 123 N HN 0.429 nan 8.380 nan 0.000 0.431 124 L N 1.029 122.187 121.223 -0.107 0.000 2.017 124 L HA -0.070 4.270 4.340 -0.002 0.000 0.208 124 L C 1.936 178.675 176.870 -0.218 0.000 1.073 124 L CA 1.409 56.162 54.840 -0.145 0.000 0.745 124 L CB -0.661 41.316 42.059 -0.136 0.000 0.894 124 L HN -0.112 nan 8.230 nan 0.000 0.432 125 V N -0.154 119.631 119.914 -0.216 0.000 2.358 125 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 125 V C 2.776 178.724 176.094 -0.243 0.000 1.047 125 V CA 1.987 64.114 62.300 -0.289 0.000 1.035 125 V CB -0.760 30.958 31.823 -0.176 0.000 0.658 125 V HN 0.485 nan 8.190 nan 0.000 0.452 126 R N 0.310 120.722 120.500 -0.146 0.000 2.081 126 R HA -0.215 4.124 4.340 -0.002 0.000 0.235 126 R C 2.447 178.684 176.300 -0.104 0.000 1.131 126 R CA 1.999 58.041 56.100 -0.097 0.000 0.960 126 R CB -0.227 30.033 30.300 -0.068 0.000 0.856 126 R HN 0.519 nan 8.270 nan 0.000 0.436 127 K N -0.312 120.012 120.400 -0.127 0.000 2.097 127 K HA -0.050 4.269 4.320 -0.002 0.000 0.205 127 K C 1.753 178.267 176.600 -0.145 0.000 1.050 127 K CA 1.686 57.906 56.287 -0.111 0.000 0.938 127 K CB 0.069 32.508 32.500 -0.102 0.000 0.718 127 K HN 0.057 nan 8.250 nan 0.000 0.442 128 S N 1.277 116.811 115.700 -0.276 0.000 2.419 128 S HA -0.088 4.381 4.470 -0.002 0.000 0.233 128 S C 1.789 176.284 174.600 -0.176 0.000 1.016 128 S CA 1.137 59.088 58.200 -0.414 0.000 0.974 128 S CB -0.287 62.284 63.200 -1.049 0.000 0.786 128 S HN 0.289 nan 8.310 nan 0.000 0.492 129 I N 2.186 122.721 120.570 -0.059 0.000 2.118 129 I HA -0.283 3.886 4.170 -0.002 0.000 0.241 129 I C 2.980 179.146 176.117 0.080 0.000 1.070 129 I CA 1.862 63.237 61.300 0.126 0.000 1.327 129 I CB -0.668 37.376 38.000 0.073 0.000 1.034 129 I HN 0.366 nan 8.210 nan 0.000 0.405 130 K N 0.243 120.654 120.400 0.018 0.000 2.057 130 K HA -0.204 4.115 4.320 -0.002 0.000 0.206 130 K C 1.701 178.313 176.600 0.019 0.000 1.050 130 K CA 2.028 58.322 56.287 0.012 0.000 0.935 130 K CB -1.101 31.393 32.500 -0.009 0.000 0.715 130 K HN 0.333 nan 8.250 nan 0.000 0.439 131 D N 0.270 120.674 120.400 0.008 0.000 2.123 131 D HA -0.068 4.571 4.640 -0.002 0.000 0.196 131 D C 2.204 178.539 176.300 0.059 0.000 0.992 131 D CA 1.650 55.661 54.000 0.018 0.000 0.833 131 D CB -0.326 40.469 40.800 -0.009 0.000 0.954 131 D HN 0.505 nan 8.370 nan 0.000 0.455 132 A N 0.824 123.713 122.820 0.115 0.000 1.873 132 A HA -0.187 4.132 4.320 -0.002 0.000 0.215 132 A C 2.013 179.642 177.584 0.076 0.000 1.186 132 A CA 1.718 53.837 52.037 0.136 0.000 0.616 132 A CB -0.499 18.644 19.000 0.238 0.000 0.823 132 A HN 0.061 nan 8.150 nan 0.000 0.442 133 D N 0.119 120.558 120.400 0.066 0.000 2.123 133 D HA -0.152 4.487 4.640 -0.002 0.000 0.196 133 D C 1.181 177.497 176.300 0.027 0.000 0.992 133 D CA 1.431 55.454 54.000 0.039 0.000 0.833 133 D CB -0.259 40.560 40.800 0.032 0.000 0.954 133 D HN 0.344 nan 8.370 nan 0.000 0.455 134 D N -0.261 120.155 120.400 0.026 0.000 2.178 134 D HA -0.063 4.576 4.640 -0.002 0.000 0.201 134 D C 1.710 178.021 176.300 0.019 0.000 0.980 134 D CA 1.060 55.071 54.000 0.018 0.000 0.842 134 D CB -0.277 40.531 40.800 0.013 0.000 0.948 134 D HN 0.248 nan 8.370 nan 0.000 0.472 135 A N -0.287 122.549 122.820 0.027 0.000 2.206 135 A HA 0.346 4.665 4.320 -0.002 0.000 0.211 135 A C 1.754 179.351 177.584 0.020 0.000 1.158 135 A CA 1.201 53.253 52.037 0.025 0.000 0.761 135 A CB -0.224 18.797 19.000 0.035 0.000 0.801 135 A HN 0.262 nan 8.150 nan 0.000 0.473 136 G N -0.689 108.122 108.800 0.019 0.000 2.132 136 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.228 136 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.228 136 G C -0.188 174.719 174.900 0.011 0.000 1.000 136 G CA 0.289 45.397 45.100 0.013 0.000 0.693 136 G HN 0.531 nan 8.290 nan 0.000 0.515 137 D N 0.474 120.883 120.400 0.016 0.000 2.493 137 D HA 0.413 5.052 4.640 -0.002 0.000 0.235 137 D C 1.030 177.330 176.300 0.000 0.000 1.117 137 D CA -0.590 53.413 54.000 0.006 0.000 0.930 137 D CB 0.364 41.169 40.800 0.008 0.000 1.010 137 D HN 0.116 nan 8.370 nan 0.000 0.514 138 D N 1.765 122.162 120.400 -0.005 0.000 2.149 138 D HA -0.122 4.517 4.640 -0.002 0.000 0.201 138 D C 0.971 177.257 176.300 -0.022 0.000 0.972 138 D CA 0.703 54.700 54.000 -0.006 0.000 0.835 138 D CB 0.470 41.267 40.800 -0.005 0.000 0.966 138 D HN 0.455 nan 8.370 nan 0.000 0.476 139 D N 0.192 120.570 120.400 -0.036 0.000 2.117 139 D HA -0.088 4.551 4.640 -0.002 0.000 0.198 139 D C 1.994 178.231 176.300 -0.105 0.000 0.982 139 D CA 1.038 55.004 54.000 -0.058 0.000 0.828 139 D CB -0.506 40.261 40.800 -0.056 0.000 0.967 139 D HN 0.111 nan 8.370 nan 0.000 0.464 140 T N 0.761 115.239 114.554 -0.126 0.000 2.746 140 T HA -0.118 4.231 4.350 -0.002 0.000 0.267 140 T C 2.006 176.550 174.700 -0.260 0.000 1.039 140 T CA 1.473 63.418 62.100 -0.259 0.000 1.142 140 T CB -0.293 68.456 68.868 -0.199 0.000 0.866 140 T HN 0.196 nan 8.240 nan 0.000 0.444 141 A N 1.438 124.231 122.820 -0.046 0.000 1.908 141 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 141 A C 2.087 179.692 177.584 0.036 0.000 1.181 141 A CA 2.192 54.271 52.037 0.069 0.000 0.627 141 A CB -0.865 18.173 19.000 0.064 0.000 0.818 141 A HN 0.531 nan 8.150 nan 0.000 0.445 142 D N -0.467 119.921 120.400 -0.020 0.000 2.117 142 D HA -0.102 4.537 4.640 -0.002 0.000 0.198 142 D C 1.721 178.001 176.300 -0.033 0.000 0.982 142 D CA 1.248 55.238 54.000 -0.016 0.000 0.828 142 D CB -0.197 40.588 40.800 -0.024 0.000 0.967 142 D HN 0.477 nan 8.370 nan 0.000 0.464 143 I N -0.272 120.231 120.570 -0.112 0.000 2.163 143 I HA -0.281 3.888 4.170 -0.002 0.000 0.243 143 I C 1.651 177.717 176.117 -0.085 0.000 1.085 143 I CA 0.791 62.005 61.300 -0.143 0.000 1.347 143 I CB -0.239 37.587 38.000 -0.290 0.000 1.044 143 I HN 0.067 nan 8.210 nan 0.000 0.408 144 F N 0.577 120.512 119.950 -0.025 0.000 2.325 144 F HA -0.138 4.389 4.527 -0.001 0.000 0.299 144 F C 2.673 178.426 175.800 -0.078 0.000 1.090 144 F CA 1.141 59.106 58.000 -0.057 0.000 1.392 144 F CB -1.517 37.457 39.000 -0.044 0.000 1.053 144 F HN 0.011 nan 8.300 nan 0.000 0.521 145 T N -0.110 114.515 114.554 0.118 0.000 2.746 145 T HA -0.153 4.196 4.350 -0.002 0.000 0.267 145 T C 2.350 177.049 174.700 -0.003 0.000 1.039 145 T CA 1.371 63.497 62.100 0.044 0.000 1.142 145 T CB -0.589 68.299 68.868 0.033 0.000 0.866 145 T HN 0.258 nan 8.240 nan 0.000 0.444 146 A N 1.404 124.226 122.820 0.003 0.000 1.898 146 A HA 0.192 4.511 4.320 -0.002 0.000 0.216 146 A C 2.631 180.100 177.584 -0.192 0.000 1.181 146 A CA 1.777 53.823 52.037 0.015 0.000 0.620 146 A CB -1.071 18.011 19.000 0.137 0.000 0.819 146 A HN 0.499 nan 8.150 nan 0.000 0.442 147 A N -0.906 121.691 122.820 -0.372 0.000 1.898 147 A HA -0.081 4.239 4.320 -0.002 0.000 0.216 147 A C 2.480 179.831 177.584 -0.390 0.000 1.181 147 A CA 2.102 53.652 52.037 -0.812 0.000 0.620 147 A CB -0.946 17.823 19.000 -0.385 0.000 0.819 147 A HN 0.553 nan 8.150 nan 0.000 0.442 148 S N -0.645 114.952 115.700 -0.172 0.000 2.368 148 S HA -0.194 4.275 4.470 -0.002 0.000 0.225 148 S C 2.190 176.730 174.600 -0.100 0.000 1.030 148 S CA 1.466 59.599 58.200 -0.112 0.000 0.999 148 S CB -0.358 62.807 63.200 -0.058 0.000 0.844 148 S HN 0.603 nan 8.310 nan 0.000 0.459 149 R N 0.435 120.885 120.500 -0.084 0.000 2.096 149 R HA -0.079 4.260 4.340 -0.002 0.000 0.240 149 R C 2.796 179.058 176.300 -0.063 0.000 1.139 149 R CA 1.674 57.741 56.100 -0.055 0.000 0.952 149 R CB -0.789 29.496 30.300 -0.025 0.000 0.854 149 R HN 0.437 nan 8.270 nan 0.000 0.436 150 S N 0.622 116.268 115.700 -0.090 0.000 2.368 150 S HA -0.076 4.393 4.470 -0.002 0.000 0.225 150 S C 1.939 176.469 174.600 -0.116 0.000 1.030 150 S CA 1.025 59.185 58.200 -0.068 0.000 0.999 150 S CB -0.102 63.109 63.200 0.017 0.000 0.844 150 S HN 0.202 nan 8.310 nan 0.000 0.459 151 L N 0.905 122.052 121.223 -0.127 0.000 2.056 151 L HA -0.084 4.255 4.340 -0.002 0.000 0.207 151 L C 2.201 179.040 176.870 -0.051 0.000 1.078 151 L CA 1.358 56.144 54.840 -0.089 0.000 0.749 151 L CB -0.514 41.481 42.059 -0.106 0.000 0.901 151 L HN 0.235 nan 8.230 nan 0.000 0.433 152 D N -0.282 120.091 120.400 -0.045 0.000 2.178 152 D HA -0.172 4.467 4.640 -0.002 0.000 0.202 152 D C 2.094 178.419 176.300 0.041 0.000 0.974 152 D CA 0.917 54.917 54.000 -0.001 0.000 0.841 152 D CB 0.033 40.826 40.800 -0.012 0.000 0.953 152 D HN 0.194 nan 8.370 nan 0.000 0.478 153 K N 0.494 120.891 120.400 -0.006 0.000 2.062 153 K HA -0.027 4.292 4.320 -0.002 0.000 0.205 153 K C 1.965 178.457 176.600 -0.180 0.000 1.051 153 K CA 1.038 57.345 56.287 0.032 0.000 0.941 153 K CB 0.033 32.488 32.500 -0.075 0.000 0.719 153 K HN 0.017 nan 8.250 nan 0.000 0.440 154 A N 1.465 124.061 122.820 -0.373 0.000 1.877 154 A HA -0.159 4.160 4.320 -0.002 0.000 0.216 154 A C 2.051 179.392 177.584 -0.405 0.000 1.186 154 A CA 1.363 52.935 52.037 -0.775 0.000 0.620 154 A CB -0.693 17.613 19.000 -1.157 0.000 0.822 154 A HN 0.389 nan 8.150 nan 0.000 0.443 155 L N -1.220 119.920 121.223 -0.139 0.000 2.042 155 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 155 L C 2.208 179.167 176.870 0.147 0.000 1.076 155 L CA 2.524 57.373 54.840 0.015 0.000 0.749 155 L CB -0.782 41.331 42.059 0.090 0.000 0.893 155 L HN 0.694 nan 8.230 nan 0.000 0.432 156 W N -0.403 120.914 121.300 0.029 0.000 2.355 156 W HA -0.238 4.421 4.660 -0.002 0.000 0.309 156 W C 2.150 178.835 176.519 0.276 0.000 1.206 156 W CA 1.369 58.787 57.345 0.122 0.000 1.284 156 W CB -0.827 28.701 29.460 0.112 0.000 1.145 156 W HN 0.160 nan 8.180 nan 0.000 0.502 157 F N 0.756 120.526 119.950 -0.300 0.000 2.161 157 F HA -0.201 4.325 4.527 -0.001 0.000 0.300 157 F C 2.328 178.133 175.800 0.008 0.000 1.089 157 F CA 1.586 59.374 58.000 -0.354 0.000 1.282 157 F CB -1.338 37.646 39.000 -0.026 0.000 1.010 157 F HN -0.075 nan 8.300 nan 0.000 0.485 158 L N -0.615 120.760 121.223 0.253 0.000 2.023 158 L HA -0.177 4.163 4.340 -0.002 0.000 0.205 158 L C 2.315 179.291 176.870 0.176 0.000 1.073 158 L CA 1.387 56.334 54.840 0.178 0.000 0.745 158 L CB -0.747 41.337 42.059 0.042 0.000 0.900 158 L HN 0.053 nan 8.230 nan 0.000 0.435 159 E N 0.265 120.555 120.200 0.151 0.000 2.153 159 E HA -0.218 4.131 4.350 -0.002 0.000 0.194 159 E C 2.221 178.912 176.600 0.151 0.000 0.988 159 E CA 1.052 57.544 56.400 0.153 0.000 0.811 159 E CB -0.187 29.618 29.700 0.176 0.000 0.746 159 E HN 0.489 nan 8.360 nan 0.000 0.466 160 A N 0.681 123.570 122.820 0.114 0.000 2.070 160 A HA -0.202 4.118 4.320 -0.002 0.000 0.220 160 A C 1.445 178.991 177.584 -0.064 0.000 1.159 160 A CA 1.428 53.477 52.037 0.020 0.000 0.656 160 A CB -0.637 18.258 19.000 -0.174 0.000 0.800 160 A HN 0.260 nan 8.150 nan 0.000 0.453 161 H N -1.264 117.793 119.070 -0.022 0.000 2.502 161 H HA 0.045 4.600 4.556 -0.002 0.000 0.283 161 H C 1.804 177.156 175.328 0.040 0.000 1.015 161 H CA 1.662 57.704 56.048 -0.010 0.000 1.298 161 H CB 0.279 30.029 29.762 -0.020 0.000 1.411 161 H HN 0.458 nan 8.280 nan 0.000 0.556 162 V N -2.910 117.104 119.914 0.167 0.000 3.477 162 V HA 0.117 4.236 4.120 -0.002 0.000 0.297 162 V C 1.329 177.494 176.094 0.118 0.000 1.433 162 V CA 0.109 62.501 62.300 0.153 0.000 1.052 162 V CB 0.558 32.463 31.823 0.136 0.000 0.895 162 V HN 0.162 nan 8.190 nan 0.000 0.438 163 Q N 0.868 120.729 119.800 0.101 0.000 2.369 163 Q HA 0.153 4.493 4.340 -0.002 0.000 0.206 163 Q C 0.301 176.343 176.000 0.071 0.000 0.963 163 Q CA 0.895 56.751 55.803 0.089 0.000 0.894 163 Q CB 0.309 29.108 28.738 0.102 0.000 0.965 163 Q HN 0.696 nan 8.270 nan 0.000 0.475 164 E N -1.369 118.870 120.200 0.064 0.000 2.416 164 E HA 0.192 4.541 4.350 -0.002 0.000 0.273 164 E C -0.265 176.367 176.600 0.053 0.000 0.935 164 E CA -0.135 56.294 56.400 0.049 0.000 0.784 164 E CB 1.870 31.590 29.700 0.035 0.000 1.301 164 E HN -0.023 nan 8.360 nan 0.000 0.454 165 S N -0.488 115.237 115.700 0.041 0.000 2.559 165 S HA 0.120 4.589 4.470 -0.002 0.000 0.226 165 S C 0.520 175.136 174.600 0.027 0.000 1.000 165 S CA -0.364 57.859 58.200 0.038 0.000 0.948 165 S CB -0.082 63.134 63.200 0.025 0.000 0.870 165 S HN 0.532 nan 8.310 nan 0.000 0.497 166 N N 0.000 118.713 118.700 0.021 0.000 1.763 166 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 166 N CA 0.000 53.059 53.050 0.014 0.000 0.885 166 N CB 0.000 38.493 38.487 0.011 0.000 1.341 166 N HN 0.000 nan 8.380 nan 0.000 0.667