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 1cbm_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.120 176.094 0.043 0.000 1.182 1 V CA 0.000 62.311 62.300 0.018 0.000 1.235 1 V CB 0.000 31.810 31.823 -0.021 0.000 1.184 2 H N 5.161 124.214 119.070 -0.028 0.000 2.638 2 H HA 0.801 5.361 4.556 0.007 0.000 0.317 2 H C -1.411 173.894 175.328 -0.038 0.000 1.006 2 H CA -0.469 55.560 56.048 -0.030 0.000 1.222 2 H CB 1.169 30.917 29.762 -0.023 0.000 1.419 2 H HN 0.631 nan 8.280 nan 0.000 0.489 3 L N 5.146 126.009 121.223 -0.599 0.000 2.341 3 L HA 0.334 4.679 4.340 0.008 0.000 0.278 3 L C 0.517 177.005 176.870 -0.637 0.000 1.005 3 L CA -1.037 53.490 54.840 -0.521 0.000 0.818 3 L CB 2.061 43.952 42.059 -0.280 0.000 1.259 3 L HN 0.763 nan 8.230 nan 0.000 0.418 4 T N -0.593 113.683 114.554 -0.465 0.000 2.813 4 T HA 0.191 4.546 4.350 0.008 0.000 0.297 4 T C -1.886 172.719 174.700 -0.158 0.000 1.036 4 T CA -1.184 60.781 62.100 -0.225 0.000 1.044 4 T CB 1.178 69.993 68.868 -0.087 0.000 0.993 4 T HN 0.344 nan 8.240 nan 0.000 0.535 5 P HA -0.032 nan 4.420 nan 0.000 0.217 5 P C 1.478 178.738 177.300 -0.067 0.000 1.150 5 P CA 0.983 64.039 63.100 -0.073 0.000 0.832 5 P CB 0.025 31.698 31.700 -0.044 0.000 0.787 6 E N 0.709 120.874 120.200 -0.058 0.000 2.058 6 E HA -0.243 4.112 4.350 0.008 0.000 0.194 6 E C 1.746 178.307 176.600 -0.065 0.000 0.997 6 E CA 1.322 57.693 56.400 -0.049 0.000 0.801 6 E CB -0.356 29.323 29.700 -0.036 0.000 0.746 6 E HN 0.253 nan 8.360 nan 0.000 0.450 7 E N 0.683 120.829 120.200 -0.089 0.000 2.051 7 E HA -0.210 4.145 4.350 0.008 0.000 0.192 7 E C 2.218 178.740 176.600 -0.130 0.000 0.991 7 E CA 1.020 57.353 56.400 -0.113 0.000 0.799 7 E CB -0.149 29.464 29.700 -0.145 0.000 0.748 7 E HN 0.190 nan 8.360 nan 0.000 0.449 8 K N 0.918 121.237 120.400 -0.135 0.000 2.044 8 K HA -0.217 4.108 4.320 0.008 0.000 0.210 8 K C 2.442 178.986 176.600 -0.093 0.000 1.049 8 K CA 1.917 58.126 56.287 -0.130 0.000 0.927 8 K CB -0.152 32.276 32.500 -0.120 0.000 0.713 8 K HN 0.113 nan 8.250 nan 0.000 0.443 9 S N -0.084 115.576 115.700 -0.067 0.000 2.383 9 S HA -0.078 4.397 4.470 0.008 0.000 0.227 9 S C 2.137 176.723 174.600 -0.024 0.000 1.026 9 S CA 0.958 59.135 58.200 -0.037 0.000 0.981 9 S CB -0.206 62.977 63.200 -0.028 0.000 0.818 9 S HN 0.389 nan 8.310 nan 0.000 0.472 10 A N 1.106 123.906 122.820 -0.035 0.000 1.930 10 A HA 0.156 4.480 4.320 0.008 0.000 0.217 10 A C 2.398 179.991 177.584 0.016 0.000 1.175 10 A CA 1.376 53.405 52.037 -0.013 0.000 0.627 10 A CB -0.970 18.016 19.000 -0.024 0.000 0.815 10 A HN 0.444 nan 8.150 nan 0.000 0.443 11 V N 0.398 120.284 119.914 -0.047 0.000 2.283 11 V HA -0.212 3.913 4.120 0.008 0.000 0.243 11 V C 3.099 179.237 176.094 0.073 0.000 1.039 11 V CA 2.559 64.797 62.300 -0.103 0.000 1.016 11 V CB -0.987 30.602 31.823 -0.389 0.000 0.650 11 V HN 0.832 nan 8.190 nan 0.000 0.449 12 T N -1.315 113.256 114.554 0.028 0.000 2.821 12 T HA -0.097 4.258 4.350 0.008 0.000 0.267 12 T C 1.931 176.721 174.700 0.149 0.000 1.046 12 T CA 1.398 63.563 62.100 0.108 0.000 1.139 12 T CB -0.513 68.374 68.868 0.032 0.000 0.871 12 T HN 0.437 nan 8.240 nan 0.000 0.454 13 A N 1.813 124.684 122.820 0.084 0.000 1.892 13 A HA 0.064 4.389 4.320 0.008 0.000 0.218 13 A C 2.513 180.132 177.584 0.058 0.000 1.188 13 A CA 1.547 53.620 52.037 0.061 0.000 0.631 13 A CB -1.012 18.005 19.000 0.027 0.000 0.822 13 A HN 0.533 nan 8.150 nan 0.000 0.447 14 L N -1.924 119.336 121.223 0.062 0.000 2.109 14 L HA -0.158 4.187 4.340 0.008 0.000 0.207 14 L C 2.546 179.411 176.870 -0.007 0.000 1.086 14 L CA 1.127 55.908 54.840 -0.097 0.000 0.760 14 L CB -0.491 41.478 42.059 -0.151 0.000 0.910 14 L HN 0.793 nan 8.230 nan 0.000 0.437 15 W N 1.012 122.333 121.300 0.036 0.000 2.364 15 W HA -0.161 4.503 4.660 0.008 0.000 0.281 15 W C 1.801 178.373 176.519 0.088 0.000 1.219 15 W CA 1.268 58.676 57.345 0.107 0.000 1.220 15 W CB -0.058 29.505 29.460 0.170 0.000 1.127 15 W HN 0.195 nan 8.180 nan 0.000 0.556 16 G N 0.533 109.411 108.800 0.130 0.000 2.509 16 G HA2 -0.239 3.726 3.960 0.008 0.000 0.218 16 G HA3 -0.239 3.726 3.960 0.008 0.000 0.218 16 G C 1.350 176.256 174.900 0.010 0.000 1.124 16 G CA 0.515 45.647 45.100 0.054 0.000 0.776 16 G HN 0.290 nan 8.290 nan 0.000 0.547 17 K N 0.064 120.482 120.400 0.029 0.000 2.358 17 K HA 0.271 4.596 4.320 0.008 0.000 0.197 17 K C -0.011 176.705 176.600 0.193 0.000 1.025 17 K CA -0.319 56.041 56.287 0.122 0.000 1.104 17 K CB 1.310 33.935 32.500 0.208 0.000 0.855 17 K HN 0.080 nan 8.250 nan 0.000 0.531 18 V N 3.110 123.052 119.914 0.046 0.000 2.572 18 V HA -0.044 4.081 4.120 0.008 0.000 0.291 18 V C 0.553 176.579 176.094 -0.114 0.000 1.039 18 V CA -0.514 61.757 62.300 -0.049 0.000 1.055 18 V CB 0.599 32.112 31.823 -0.516 0.000 0.969 18 V HN 0.310 nan 8.190 nan 0.000 0.482 19 N N 4.632 123.291 118.700 -0.069 0.000 2.498 19 N HA -0.007 4.738 4.740 0.008 0.000 0.277 19 N C 1.178 176.634 175.510 -0.090 0.000 1.208 19 N CA 0.294 53.305 53.050 -0.064 0.000 1.029 19 N CB 0.992 39.453 38.487 -0.043 0.000 1.403 19 N HN 0.616 nan 8.380 nan 0.000 0.500 20 V N 0.924 120.775 119.914 -0.105 0.000 2.277 20 V HA -0.269 3.856 4.120 0.008 0.000 0.253 20 V C 1.258 177.326 176.094 -0.044 0.000 1.067 20 V CA 1.927 64.173 62.300 -0.091 0.000 1.047 20 V CB -0.348 31.439 31.823 -0.059 0.000 0.649 20 V HN 0.417 nan 8.190 nan 0.000 0.447 21 D N -0.089 120.293 120.400 -0.031 0.000 2.348 21 D HA -0.068 4.577 4.640 0.008 0.000 0.216 21 D C 2.069 178.360 176.300 -0.014 0.000 0.970 21 D CA 1.582 55.573 54.000 -0.016 0.000 0.889 21 D CB 0.316 41.108 40.800 -0.014 0.000 0.912 21 D HN 0.926 nan 8.370 nan 0.000 0.524 22 E N 0.142 120.330 120.200 -0.019 0.000 2.444 22 E HA -0.049 4.306 4.350 0.008 0.000 0.203 22 E C 1.866 178.462 176.600 -0.006 0.000 0.847 22 E CA 0.077 56.475 56.400 -0.003 0.000 1.142 22 E CB 0.055 29.759 29.700 0.007 0.000 1.125 22 E HN -0.130 nan 8.360 nan 0.000 0.521 23 V N 1.921 121.818 119.914 -0.029 0.000 2.380 23 V HA -0.232 3.893 4.120 0.008 0.000 0.251 23 V C 2.495 178.528 176.094 -0.101 0.000 1.063 23 V CA 2.174 64.397 62.300 -0.128 0.000 1.055 23 V CB -1.077 30.602 31.823 -0.240 0.000 0.657 23 V HN 0.532 nan 8.190 nan 0.000 0.455 24 G N 0.087 108.859 108.800 -0.046 0.000 2.421 24 G HA2 -0.155 3.810 3.960 0.008 0.000 0.216 24 G HA3 -0.155 3.810 3.960 0.008 0.000 0.216 24 G C 1.614 176.514 174.900 0.000 0.000 1.171 24 G CA 0.930 46.029 45.100 -0.001 0.000 0.775 24 G HN 0.593 nan 8.290 nan 0.000 0.543 25 G N 0.081 108.879 108.800 -0.004 0.000 2.408 25 G HA2 -0.104 3.861 3.960 0.008 0.000 0.217 25 G HA3 -0.104 3.861 3.960 0.008 0.000 0.217 25 G C 1.539 176.422 174.900 -0.029 0.000 1.150 25 G CA 1.103 46.201 45.100 -0.002 0.000 0.776 25 G HN 0.520 nan 8.290 nan 0.000 0.542 26 E N 0.284 120.456 120.200 -0.047 0.000 2.047 26 E HA -0.026 4.329 4.350 0.008 0.000 0.191 26 E C 2.846 179.385 176.600 -0.102 0.000 0.987 26 E CA 0.876 57.229 56.400 -0.079 0.000 0.799 26 E CB -0.179 29.464 29.700 -0.094 0.000 0.752 26 E HN 0.327 nan 8.360 nan 0.000 0.449 27 A N 1.002 123.763 122.820 -0.098 0.000 1.865 27 A HA -0.207 4.118 4.320 0.008 0.000 0.217 27 A C 2.147 179.704 177.584 -0.046 0.000 1.191 27 A CA 1.475 53.465 52.037 -0.078 0.000 0.623 27 A CB -0.822 18.145 19.000 -0.055 0.000 0.826 27 A HN 0.359 nan 8.150 nan 0.000 0.444 28 L N 0.014 121.217 121.223 -0.034 0.000 2.017 28 L HA -0.028 4.317 4.340 0.008 0.000 0.208 28 L C 2.488 179.301 176.870 -0.095 0.000 1.073 28 L CA 2.381 57.188 54.840 -0.055 0.000 0.745 28 L CB -1.111 40.923 42.059 -0.041 0.000 0.894 28 L HN 0.335 nan 8.230 nan 0.000 0.432 29 G N -0.931 107.821 108.800 -0.079 0.000 2.440 29 G HA2 -0.276 3.689 3.960 0.008 0.000 0.218 29 G HA3 -0.276 3.689 3.960 0.008 0.000 0.218 29 G C 1.757 176.606 174.900 -0.087 0.000 1.154 29 G CA 0.828 45.880 45.100 -0.080 0.000 0.767 29 G HN 0.392 nan 8.290 nan 0.000 0.552 30 R N -0.569 119.878 120.500 -0.089 0.000 2.115 30 R HA 0.055 4.400 4.340 0.008 0.000 0.230 30 R C 2.481 178.735 176.300 -0.077 0.000 1.111 30 R CA 0.877 56.917 56.100 -0.100 0.000 0.976 30 R CB -0.451 29.781 30.300 -0.114 0.000 0.870 30 R HN 0.383 nan 8.270 nan 0.000 0.445 31 L N 1.196 122.402 121.223 -0.029 0.000 1.989 31 L HA -0.186 4.159 4.340 0.008 0.000 0.211 31 L C 1.950 178.801 176.870 -0.032 0.000 1.071 31 L CA 1.753 56.618 54.840 0.042 0.000 0.749 31 L CB -0.332 41.750 42.059 0.038 0.000 0.890 31 L HN 0.126 nan 8.230 nan 0.000 0.431 32 L N -1.660 119.516 121.223 -0.078 0.000 2.131 32 L HA -0.185 4.159 4.340 0.008 0.000 0.210 32 L C 2.323 179.127 176.870 -0.110 0.000 1.092 32 L CA 0.841 55.629 54.840 -0.086 0.000 0.759 32 L CB -0.542 41.460 42.059 -0.095 0.000 0.903 32 L HN 0.178 nan 8.230 nan 0.000 0.435 33 V N -1.111 118.730 119.914 -0.122 0.000 2.346 33 V HA -0.161 3.964 4.120 0.008 0.000 0.244 33 V C 2.302 178.267 176.094 -0.215 0.000 1.037 33 V CA 1.174 63.392 62.300 -0.136 0.000 1.029 33 V CB 0.114 31.869 31.823 -0.114 0.000 0.663 33 V HN 0.152 nan 8.190 nan 0.000 0.454 34 V N -1.470 118.257 119.914 -0.312 0.000 2.453 34 V HA -0.125 4.000 4.120 0.008 0.000 0.247 34 V C 0.782 176.363 176.094 -0.856 0.000 1.048 34 V CA 1.344 63.294 62.300 -0.584 0.000 1.049 34 V CB -0.576 30.810 31.823 -0.728 0.000 0.672 34 V HN 0.597 nan 8.190 nan 0.000 0.457 35 Y N 0.703 120.740 120.300 -0.439 0.000 2.837 35 Y HA 0.373 4.938 4.550 0.024 0.000 0.356 35 Y C -1.506 173.784 175.900 -1.016 0.000 1.035 35 Y CA -2.888 54.587 58.100 -1.042 0.000 1.165 35 Y CB 0.481 38.305 38.460 -1.060 0.000 1.147 35 Y HN 0.119 nan 8.280 nan 0.000 0.628 36 P HA -0.200 nan 4.420 nan 0.000 0.219 36 P C 1.144 178.427 177.300 -0.027 0.000 1.146 36 P CA 1.614 64.621 63.100 -0.156 0.000 0.808 36 P CB 0.001 31.684 31.700 -0.028 0.000 0.779 37 W N 1.524 122.897 121.300 0.122 0.000 2.468 37 W HA -0.097 4.563 4.660 0.000 0.000 0.262 37 W C 1.601 178.212 176.519 0.153 0.000 1.241 37 W CA 1.689 59.095 57.345 0.100 0.000 1.232 37 W CB -2.506 27.008 29.460 0.089 0.000 1.124 37 W HN -0.035 nan 8.180 nan 0.000 0.597 38 T N -1.864 112.701 114.554 0.018 0.000 3.072 38 T HA -0.123 4.231 4.350 0.008 0.000 0.266 38 T C 1.530 176.465 174.700 0.392 0.000 1.127 38 T CA 1.360 63.644 62.100 0.307 0.000 1.107 38 T CB -0.482 68.457 68.868 0.118 0.000 0.910 38 T HN 0.462 nan 8.240 nan 0.000 0.513 39 Q N 0.535 120.456 119.800 0.201 0.000 2.170 39 Q HA -0.037 4.308 4.340 0.008 0.000 0.203 39 Q C 2.532 178.603 176.000 0.118 0.000 0.976 39 Q CA 0.915 56.825 55.803 0.179 0.000 0.858 39 Q CB -0.256 28.535 28.738 0.088 0.000 0.907 39 Q HN 0.493 nan 8.270 nan 0.000 0.433 40 R N 0.292 120.800 120.500 0.015 0.000 2.170 40 R HA -0.170 4.175 4.340 0.008 0.000 0.242 40 R C 1.305 177.393 176.300 -0.354 0.000 1.145 40 R CA 1.264 57.246 56.100 -0.196 0.000 0.984 40 R CB -0.097 30.017 30.300 -0.310 0.000 0.869 40 R HN 0.249 nan 8.270 nan 0.000 0.455 41 F N -1.183 118.673 119.950 -0.156 0.000 2.558 41 F HA 0.033 4.563 4.527 0.004 0.000 0.298 41 F C 0.874 176.170 175.800 -0.841 0.000 1.119 41 F CA 0.581 58.289 58.000 -0.487 0.000 1.451 41 F CB 0.237 38.839 39.000 -0.664 0.000 1.091 41 F HN -0.067 nan 8.300 nan 0.000 0.563 42 F N -0.443 119.431 119.950 -0.126 0.000 2.735 42 F HA 0.157 4.686 4.527 0.004 0.000 0.308 42 F C 1.787 177.480 175.800 -0.178 0.000 1.112 42 F CA -0.699 57.051 58.000 -0.418 0.000 1.235 42 F CB -0.652 38.005 39.000 -0.572 0.000 1.027 42 F HN -0.002 nan 8.300 nan 0.000 0.528 43 E N 0.091 120.302 120.200 0.020 0.000 2.219 43 E HA -0.240 4.114 4.350 0.008 0.000 0.198 43 E C 1.943 178.607 176.600 0.107 0.000 0.998 43 E CA 1.713 58.146 56.400 0.056 0.000 0.818 43 E CB -0.415 29.286 29.700 0.002 0.000 0.741 43 E HN 0.334 nan 8.360 nan 0.000 0.477 44 S N -0.507 115.271 115.700 0.132 0.000 2.555 44 S HA -0.022 4.453 4.470 0.008 0.000 0.230 44 S C 1.291 176.118 174.600 0.378 0.000 0.978 44 S CA -0.015 58.307 58.200 0.203 0.000 0.934 44 S CB -0.335 62.981 63.200 0.194 0.000 0.766 44 S HN 0.222 nan 8.310 nan 0.000 0.533 45 F N 2.542 122.552 119.950 0.100 0.000 2.710 45 F HA 0.402 4.936 4.527 0.011 0.000 0.298 45 F C 1.925 177.761 175.800 0.061 0.000 1.137 45 F CA -0.268 57.789 58.000 0.095 0.000 1.444 45 F CB -0.396 38.683 39.000 0.132 0.000 1.111 45 F HN 0.526 nan 8.300 nan 0.000 0.580 46 G N -0.140 108.806 108.800 0.243 0.000 2.460 46 G HA2 -0.206 3.759 3.960 0.008 0.000 0.207 46 G HA3 -0.206 3.759 3.960 0.008 0.000 0.207 46 G C -1.035 173.934 174.900 0.115 0.000 1.170 46 G CA -0.371 44.811 45.100 0.136 0.000 1.151 46 G HN 0.131 nan 8.290 nan 0.000 0.575 47 D N 1.145 121.594 120.400 0.083 0.000 2.317 47 D HA 0.566 5.210 4.640 0.008 0.000 0.252 47 D C 1.064 177.402 176.300 0.063 0.000 1.174 47 D CA -0.033 54.004 54.000 0.061 0.000 0.866 47 D CB 0.487 41.312 40.800 0.040 0.000 1.127 47 D HN 0.439 nan 8.370 nan 0.000 0.467 48 L N 3.027 124.285 121.223 0.057 0.000 3.358 48 L HA 0.074 4.419 4.340 0.008 0.000 0.301 48 L C 1.761 178.647 176.870 0.028 0.000 1.276 48 L CA -0.126 54.742 54.840 0.047 0.000 1.028 48 L CB 0.257 42.355 42.059 0.066 0.000 1.421 48 L HN 0.373 nan 8.230 nan 0.000 0.604 49 S N -1.115 114.600 115.700 0.025 0.000 2.399 49 S HA -0.064 4.411 4.470 0.008 0.000 0.231 49 S C 1.073 175.678 174.600 0.008 0.000 1.022 49 S CA 1.078 59.288 58.200 0.017 0.000 0.983 49 S CB -0.419 62.791 63.200 0.017 0.000 0.803 49 S HN 0.522 nan 8.310 nan 0.000 0.480 50 T N -3.124 111.432 114.554 0.005 0.000 2.883 50 T HA 0.575 4.930 4.350 0.008 0.000 0.296 50 T C -2.819 171.874 174.700 -0.012 0.000 1.117 50 T CA -1.871 60.226 62.100 -0.005 0.000 1.006 50 T CB 1.662 70.528 68.868 -0.004 0.000 1.191 50 T HN -0.204 nan 8.240 nan 0.000 0.508 51 P HA -0.055 nan 4.420 nan 0.000 0.216 51 P C 0.888 178.173 177.300 -0.025 0.000 1.153 51 P CA 1.157 64.238 63.100 -0.032 0.000 0.858 51 P CB 0.007 31.684 31.700 -0.038 0.000 0.789 52 D N -0.869 119.520 120.400 -0.018 0.000 2.117 52 D HA -0.091 4.554 4.640 0.008 0.000 0.198 52 D C 2.059 178.354 176.300 -0.008 0.000 0.982 52 D CA 1.509 55.501 54.000 -0.014 0.000 0.828 52 D CB -0.836 39.957 40.800 -0.011 0.000 0.967 52 D HN 0.034 nan 8.370 nan 0.000 0.464 53 A N 0.569 123.388 122.820 -0.003 0.000 1.883 53 A HA -0.159 4.166 4.320 0.008 0.000 0.217 53 A C 2.537 180.127 177.584 0.009 0.000 1.186 53 A CA 1.452 53.493 52.037 0.006 0.000 0.624 53 A CB -0.829 18.178 19.000 0.012 0.000 0.822 53 A HN 0.145 nan 8.150 nan 0.000 0.444 54 V N 0.047 119.962 119.914 0.002 0.000 2.261 54 V HA -0.273 3.852 4.120 0.008 0.000 0.246 54 V C 2.640 178.730 176.094 -0.007 0.000 1.047 54 V CA 2.044 64.344 62.300 -0.001 0.000 1.015 54 V CB -0.661 31.150 31.823 -0.020 0.000 0.642 54 V HN 0.517 nan 8.190 nan 0.000 0.446 55 M N 0.434 120.023 119.600 -0.018 0.000 2.374 55 M HA -0.025 4.460 4.480 0.008 0.000 0.264 55 M C 2.161 178.454 176.300 -0.013 0.000 1.067 55 M CA 1.733 57.019 55.300 -0.023 0.000 1.103 55 M CB -1.755 30.827 32.600 -0.031 0.000 1.402 55 M HN 0.443 nan 8.290 nan 0.000 0.444 56 G N 0.141 108.936 108.800 -0.007 0.000 2.453 56 G HA2 -0.122 3.843 3.960 0.008 0.000 0.215 56 G HA3 -0.122 3.843 3.960 0.008 0.000 0.215 56 G C 0.873 175.773 174.900 -0.000 0.000 1.147 56 G CA -0.197 44.900 45.100 -0.004 0.000 0.802 56 G HN 0.428 nan 8.290 nan 0.000 0.535 57 N N 1.698 120.403 118.700 0.009 0.000 2.374 57 N HA 0.004 4.748 4.740 0.008 0.000 0.269 57 N C -1.264 174.247 175.510 0.002 0.000 1.310 57 N CA -0.820 52.240 53.050 0.017 0.000 0.877 57 N CB 1.803 40.321 38.487 0.051 0.000 1.096 57 N HN 0.066 nan 8.380 nan 0.000 0.484 58 P HA -0.047 nan 4.420 nan 0.000 0.229 58 P C 0.800 178.058 177.300 -0.070 0.000 1.160 58 P CA 0.824 63.904 63.100 -0.034 0.000 0.777 58 P CB 0.486 32.166 31.700 -0.033 0.000 0.814 59 K N -0.094 120.230 120.400 -0.126 0.000 2.076 59 K HA 0.008 4.333 4.320 0.008 0.000 0.204 59 K C 2.083 178.569 176.600 -0.189 0.000 1.051 59 K CA 0.806 56.887 56.287 -0.344 0.000 0.949 59 K CB -0.813 31.285 32.500 -0.671 0.000 0.726 59 K HN 0.044 nan 8.250 nan 0.000 0.443 60 V N 2.144 122.087 119.914 0.048 0.000 2.295 60 V HA -0.281 3.844 4.120 0.008 0.000 0.246 60 V C 2.078 178.234 176.094 0.103 0.000 1.049 60 V CA 1.885 64.286 62.300 0.168 0.000 1.024 60 V CB -0.435 31.442 31.823 0.090 0.000 0.648 60 V HN 0.316 nan 8.190 nan 0.000 0.447 61 K N 0.922 121.348 120.400 0.042 0.000 2.057 61 K HA -0.066 4.259 4.320 0.008 0.000 0.207 61 K C 2.283 178.907 176.600 0.041 0.000 1.049 61 K CA 1.540 57.844 56.287 0.029 0.000 0.931 61 K CB -0.602 31.902 32.500 0.007 0.000 0.714 61 K HN 0.444 nan 8.250 nan 0.000 0.440 62 A N 0.905 123.745 122.820 0.033 0.000 1.877 62 A HA -0.219 4.106 4.320 0.008 0.000 0.216 62 A C 2.027 179.665 177.584 0.090 0.000 1.186 62 A CA 1.822 53.881 52.037 0.037 0.000 0.620 62 A CB -0.788 18.213 19.000 0.002 0.000 0.822 62 A HN 0.392 nan 8.150 nan 0.000 0.443 63 H N -0.512 118.603 119.070 0.074 0.000 2.423 63 H HA 0.005 4.565 4.556 0.007 0.000 0.297 63 H C 2.164 177.584 175.328 0.153 0.000 1.075 63 H CA 1.541 57.701 56.048 0.186 0.000 1.342 63 H CB -0.339 29.676 29.762 0.422 0.000 1.395 63 H HN 0.398 nan 8.280 nan 0.000 0.530 64 G N 0.206 109.086 108.800 0.133 0.000 2.432 64 G HA2 -0.258 3.707 3.960 0.008 0.000 0.219 64 G HA3 -0.258 3.707 3.960 0.008 0.000 0.219 64 G C 1.666 176.591 174.900 0.041 0.000 1.135 64 G CA 0.535 45.679 45.100 0.074 0.000 0.767 64 G HN 0.331 nan 8.290 nan 0.000 0.550 65 K N 0.359 120.776 120.400 0.028 0.000 2.097 65 K HA -0.057 4.268 4.320 0.008 0.000 0.206 65 K C 2.547 179.165 176.600 0.031 0.000 1.049 65 K CA 1.076 57.380 56.287 0.028 0.000 0.933 65 K CB -0.105 32.408 32.500 0.022 0.000 0.717 65 K HN 0.246 nan 8.250 nan 0.000 0.442 66 K N 0.231 120.618 120.400 -0.023 0.000 2.057 66 K HA -0.083 4.242 4.320 0.008 0.000 0.206 66 K C 2.093 178.704 176.600 0.018 0.000 1.050 66 K CA 1.092 57.357 56.287 -0.037 0.000 0.935 66 K CB -0.134 32.260 32.500 -0.176 0.000 0.715 66 K HN -0.049 nan 8.250 nan 0.000 0.439 67 V N 2.443 122.357 119.914 -0.002 0.000 2.255 67 V HA -0.258 3.867 4.120 0.008 0.000 0.247 67 V C 2.370 178.602 176.094 0.230 0.000 1.051 67 V CA 1.613 63.988 62.300 0.124 0.000 1.018 67 V CB -0.469 31.439 31.823 0.142 0.000 0.641 67 V HN 0.317 nan 8.190 nan 0.000 0.445 68 L N 0.249 121.603 121.223 0.218 0.000 2.079 68 L HA -0.140 4.205 4.340 0.008 0.000 0.210 68 L C 2.619 179.723 176.870 0.389 0.000 1.081 68 L CA 1.977 57.016 54.840 0.331 0.000 0.752 68 L CB -1.350 40.830 42.059 0.201 0.000 0.896 68 L HN 0.528 nan 8.230 nan 0.000 0.433 69 G N -0.427 108.522 108.800 0.248 0.000 2.440 69 G HA2 -0.284 3.681 3.960 0.008 0.000 0.218 69 G HA3 -0.284 3.681 3.960 0.008 0.000 0.218 69 G C 1.746 176.786 174.900 0.234 0.000 1.154 69 G CA 0.886 46.116 45.100 0.217 0.000 0.767 69 G HN 0.498 nan 8.290 nan 0.000 0.552 70 A N 0.044 123.005 122.820 0.234 0.000 1.930 70 A HA 0.117 4.442 4.320 0.008 0.000 0.217 70 A C 2.181 179.946 177.584 0.301 0.000 1.175 70 A CA 1.375 53.567 52.037 0.257 0.000 0.627 70 A CB -0.521 18.661 19.000 0.303 0.000 0.815 70 A HN 0.313 nan 8.150 nan 0.000 0.443 71 F N 1.393 121.497 119.950 0.258 0.000 2.134 71 F HA -0.160 4.369 4.527 0.003 0.000 0.299 71 F C 2.670 178.508 175.800 0.063 0.000 1.097 71 F CA 1.843 59.948 58.000 0.175 0.000 1.264 71 F CB -0.134 38.969 39.000 0.171 0.000 1.001 71 F HN 0.218 nan 8.300 nan 0.000 0.479 72 S N -0.365 115.587 115.700 0.420 0.000 2.382 72 S HA -0.193 4.281 4.470 0.008 0.000 0.228 72 S C 1.621 176.278 174.600 0.095 0.000 1.027 72 S CA 1.287 59.672 58.200 0.308 0.000 0.991 72 S CB -0.406 63.140 63.200 0.576 0.000 0.823 72 S HN 0.380 nan 8.310 nan 0.000 0.469 73 D N 1.542 122.004 120.400 0.102 0.000 2.104 73 D HA -0.049 4.596 4.640 0.008 0.000 0.194 73 D C 2.233 178.538 176.300 0.007 0.000 0.994 73 D CA 1.374 55.405 54.000 0.052 0.000 0.830 73 D CB -0.854 39.912 40.800 -0.057 0.000 0.959 73 D HN 0.443 nan 8.370 nan 0.000 0.452 74 G N 0.828 109.590 108.800 -0.062 0.000 2.446 74 G HA2 -0.229 3.736 3.960 0.008 0.000 0.217 74 G HA3 -0.229 3.736 3.960 0.008 0.000 0.217 74 G C 1.856 176.679 174.900 -0.128 0.000 1.168 74 G CA 0.392 45.470 45.100 -0.036 0.000 0.771 74 G HN 0.266 nan 8.290 nan 0.000 0.551 75 L N 0.639 121.739 121.223 -0.205 0.000 2.043 75 L HA -0.143 4.201 4.340 0.008 0.000 0.212 75 L C 3.321 180.048 176.870 -0.239 0.000 1.075 75 L CA 1.153 55.850 54.840 -0.237 0.000 0.752 75 L CB -0.270 41.560 42.059 -0.381 0.000 0.891 75 L HN 0.339 nan 8.230 nan 0.000 0.432 76 A N -1.440 121.200 122.820 -0.300 0.000 2.119 76 A HA -0.123 4.202 4.320 0.008 0.000 0.217 76 A C 0.510 177.592 177.584 -0.837 0.000 1.153 76 A CA 0.919 52.632 52.037 -0.540 0.000 0.692 76 A CB -0.568 18.047 19.000 -0.642 0.000 0.799 76 A HN 0.608 nan 8.150 nan 0.000 0.458 77 H N -1.272 117.730 119.070 -0.112 0.000 2.616 77 H HA 0.377 4.938 4.556 0.007 0.000 0.229 77 H C 0.686 175.953 175.328 -0.101 0.000 1.418 77 H CA -0.461 55.520 56.048 -0.112 0.000 1.248 77 H CB 0.210 29.881 29.762 -0.152 0.000 1.822 77 H HN 0.173 nan 8.280 nan 0.000 0.522 78 L N 0.807 122.000 121.223 -0.049 0.000 2.191 78 L HA -0.167 4.178 4.340 0.008 0.000 0.212 78 L C 1.919 178.777 176.870 -0.021 0.000 1.103 78 L CA 1.497 56.309 54.840 -0.047 0.000 0.769 78 L CB -0.065 41.943 42.059 -0.084 0.000 0.908 78 L HN 0.658 nan 8.230 nan 0.000 0.438 79 D N -1.416 118.977 120.400 -0.012 0.000 2.355 79 D HA -0.144 4.501 4.640 0.008 0.000 0.218 79 D C 0.726 177.022 176.300 -0.007 0.000 1.004 79 D CA 0.426 54.422 54.000 -0.007 0.000 0.880 79 D CB -0.119 40.677 40.800 -0.006 0.000 0.911 79 D HN 0.243 nan 8.370 nan 0.000 0.528 80 N N 0.119 118.817 118.700 -0.003 0.000 2.646 80 N HA 0.126 4.871 4.740 0.008 0.000 0.296 80 N C 0.783 176.265 175.510 -0.048 0.000 1.886 80 N CA -0.233 52.795 53.050 -0.036 0.000 0.855 80 N CB 0.031 38.484 38.487 -0.056 0.000 1.336 80 N HN -0.026 nan 8.380 nan 0.000 0.496 81 L N -0.178 121.044 121.223 -0.003 0.000 2.093 81 L HA -0.056 4.289 4.340 0.008 0.000 0.208 81 L C 2.414 179.334 176.870 0.084 0.000 1.085 81 L CA 0.951 55.841 54.840 0.083 0.000 0.755 81 L CB -0.173 41.955 42.059 0.115 0.000 0.904 81 L HN 0.360 nan 8.230 nan 0.000 0.435 82 K N 0.426 120.809 120.400 -0.027 0.000 2.026 82 K HA -0.163 4.162 4.320 0.008 0.000 0.208 82 K C 1.992 178.511 176.600 -0.134 0.000 1.048 82 K CA 1.647 57.859 56.287 -0.125 0.000 0.929 82 K CB -0.288 32.056 32.500 -0.260 0.000 0.713 82 K HN 0.352 nan 8.250 nan 0.000 0.439 83 G N 0.081 108.798 108.800 -0.140 0.000 2.402 83 G HA2 -0.200 3.765 3.960 0.008 0.000 0.216 83 G HA3 -0.200 3.765 3.960 0.008 0.000 0.216 83 G C 1.432 176.209 174.900 -0.205 0.000 1.162 83 G CA 1.270 46.278 45.100 -0.154 0.000 0.777 83 G HN 0.338 nan 8.290 nan 0.000 0.539 84 T N 0.967 115.345 114.554 -0.294 0.000 2.737 84 T HA -0.112 4.243 4.350 0.008 0.000 0.269 84 T C 1.512 175.822 174.700 -0.650 0.000 1.040 84 T CA 1.033 62.811 62.100 -0.536 0.000 1.142 84 T CB -0.276 68.175 68.868 -0.695 0.000 0.861 84 T HN 0.255 nan 8.240 nan 0.000 0.456 85 F N 0.459 120.320 119.950 -0.149 0.000 2.641 85 F HA 0.577 5.113 4.527 0.016 0.000 0.302 85 F C 1.917 177.643 175.800 -0.123 0.000 1.098 85 F CA -0.849 57.063 58.000 -0.147 0.000 1.318 85 F CB -0.636 38.245 39.000 -0.197 0.000 1.035 85 F HN 0.068 nan 8.300 nan 0.000 0.551 86 A N 0.660 123.470 122.820 -0.016 0.000 1.859 86 A HA -0.310 4.015 4.320 0.008 0.000 0.218 86 A C 2.474 180.062 177.584 0.007 0.000 1.209 86 A CA 3.022 55.050 52.037 -0.016 0.000 0.639 86 A CB -1.373 17.596 19.000 -0.052 0.000 0.835 86 A HN 0.412 nan 8.150 nan 0.000 0.450 87 T N -1.867 112.685 114.554 -0.004 0.000 2.777 87 T HA -0.038 4.317 4.350 0.008 0.000 0.266 87 T C 1.849 176.579 174.700 0.051 0.000 1.040 87 T CA 1.422 63.529 62.100 0.012 0.000 1.141 87 T CB -0.546 68.321 68.868 -0.002 0.000 0.868 87 T HN 0.275 nan 8.240 nan 0.000 0.444 88 L N 1.071 122.352 121.223 0.097 0.000 2.131 88 L HA -0.054 4.291 4.340 0.008 0.000 0.210 88 L C 3.187 180.162 176.870 0.175 0.000 1.092 88 L CA 1.332 56.290 54.840 0.197 0.000 0.759 88 L CB -0.617 41.591 42.059 0.247 0.000 0.903 88 L HN 0.421 nan 8.230 nan 0.000 0.435 89 S N -0.227 115.500 115.700 0.045 0.000 2.368 89 S HA -0.218 4.257 4.470 0.008 0.000 0.224 89 S C 1.814 176.387 174.600 -0.044 0.000 1.029 89 S CA 1.431 59.600 58.200 -0.052 0.000 0.988 89 S CB -0.006 63.154 63.200 -0.065 0.000 0.838 89 S HN 0.411 nan 8.310 nan 0.000 0.462 90 E N 0.096 120.283 120.200 -0.021 0.000 2.072 90 E HA -0.114 4.241 4.350 0.008 0.000 0.191 90 E C 2.000 178.571 176.600 -0.048 0.000 0.985 90 E CA 1.174 57.544 56.400 -0.049 0.000 0.801 90 E CB -0.232 29.451 29.700 -0.029 0.000 0.750 90 E HN 0.440 nan 8.360 nan 0.000 0.452 91 L N 0.496 121.714 121.223 -0.009 0.000 1.970 91 L HA -0.227 4.118 4.340 0.008 0.000 0.212 91 L C 1.869 178.683 176.870 -0.093 0.000 1.071 91 L CA 2.147 56.952 54.840 -0.059 0.000 0.751 91 L CB -0.652 41.366 42.059 -0.069 0.000 0.889 91 L HN 0.146 nan 8.230 nan 0.000 0.432 92 H N -1.641 117.416 119.070 -0.022 0.000 2.389 92 H HA -0.102 4.460 4.556 0.009 0.000 0.299 92 H C 2.201 177.535 175.328 0.010 0.000 1.081 92 H CA 1.949 58.023 56.048 0.044 0.000 1.345 92 H CB -0.425 29.439 29.762 0.170 0.000 1.393 92 H HN 0.444 nan 8.280 nan 0.000 0.520 93 C N 0.050 119.344 119.300 -0.011 0.000 2.631 93 C HA -0.044 4.421 4.460 0.008 0.000 0.283 93 C C 2.351 177.184 174.990 -0.261 0.000 1.295 93 C CA 0.471 59.327 59.018 -0.271 0.000 1.697 93 C CB -0.256 26.989 27.740 -0.826 0.000 2.128 93 C HN 0.605 nan 8.230 nan 0.000 0.503 94 D N 0.919 121.169 120.400 -0.250 0.000 2.097 94 D HA -0.145 4.500 4.640 0.008 0.000 0.195 94 D C 2.038 178.120 176.300 -0.363 0.000 0.989 94 D CA 1.382 55.245 54.000 -0.228 0.000 0.827 94 D CB -0.414 40.314 40.800 -0.119 0.000 0.966 94 D HN 0.559 nan 8.370 nan 0.000 0.456 95 K N 0.447 120.686 120.400 -0.267 0.000 2.044 95 K HA 0.036 4.360 4.320 0.008 0.000 0.204 95 K C 2.183 178.635 176.600 -0.248 0.000 1.045 95 K CA 0.383 56.543 56.287 -0.212 0.000 0.951 95 K CB 0.078 32.513 32.500 -0.108 0.000 0.738 95 K HN 0.033 nan 8.250 nan 0.000 0.443 96 L N -0.201 120.902 121.223 -0.200 0.000 2.477 96 L HA 0.095 4.440 4.340 0.008 0.000 0.220 96 L C -0.032 176.908 176.870 0.116 0.000 1.106 96 L CA -0.024 54.795 54.840 -0.035 0.000 0.851 96 L CB -0.273 41.755 42.059 -0.051 0.000 0.994 96 L HN 0.341 nan 8.230 nan 0.000 0.462 97 H N -0.542 118.643 119.070 0.190 0.000 2.770 97 H HA -0.124 4.435 4.556 0.006 0.000 0.309 97 H C 0.260 175.766 175.328 0.296 0.000 1.206 97 H CA 0.631 56.839 56.048 0.267 0.000 1.147 97 H CB -1.812 28.072 29.762 0.203 0.000 1.422 97 H HN 0.218 nan 8.280 nan 0.000 0.420 98 V N 1.194 121.245 119.914 0.229 0.000 2.572 98 V HA 0.088 4.213 4.120 0.008 0.000 0.291 98 V C 0.884 176.922 176.094 -0.094 0.000 1.039 98 V CA -0.227 61.989 62.300 -0.140 0.000 1.055 98 V CB 1.343 32.868 31.823 -0.497 0.000 0.969 98 V HN 0.362 nan 8.190 nan 0.000 0.482 99 D N 8.525 128.865 120.400 -0.100 0.000 2.458 99 D HA 0.132 4.777 4.640 0.008 0.000 0.243 99 D C -1.354 174.710 176.300 -0.392 0.000 1.146 99 D CA -1.590 52.307 54.000 -0.172 0.000 0.877 99 D CB 1.786 42.538 40.800 -0.081 0.000 1.176 99 D HN 0.480 nan 8.370 nan 0.000 0.461 100 P HA -0.185 nan 4.420 nan 0.000 0.219 100 P C 0.988 178.200 177.300 -0.146 0.000 1.146 100 P CA 0.960 63.954 63.100 -0.177 0.000 0.808 100 P CB 0.363 32.154 31.700 0.152 0.000 0.779 101 E N 0.387 120.516 120.200 -0.118 0.000 2.204 101 E HA -0.153 4.202 4.350 0.008 0.000 0.195 101 E C 1.749 178.314 176.600 -0.057 0.000 0.990 101 E CA 1.074 57.445 56.400 -0.048 0.000 0.821 101 E CB -0.883 28.795 29.700 -0.037 0.000 0.750 101 E HN 0.113 nan 8.360 nan 0.000 0.477 102 N N -0.371 118.237 118.700 -0.154 0.000 2.331 102 N HA -0.101 4.644 4.740 0.008 0.000 0.180 102 N C 1.193 176.655 175.510 -0.081 0.000 1.019 102 N CA 0.759 53.734 53.050 -0.125 0.000 0.881 102 N CB -0.260 38.135 38.487 -0.153 0.000 0.972 102 N HN 0.228 nan 8.380 nan 0.000 0.435 103 F N 1.721 121.663 119.950 -0.013 0.000 2.171 103 F HA -0.006 4.526 4.527 0.008 0.000 0.300 103 F C 2.333 178.122 175.800 -0.018 0.000 1.090 103 F CA 0.671 58.648 58.000 -0.038 0.000 1.293 103 F CB -0.587 38.376 39.000 -0.062 0.000 1.013 103 F HN -0.037 nan 8.300 nan 0.000 0.486 104 R N 0.240 120.835 120.500 0.159 0.000 2.073 104 R HA -0.112 4.233 4.340 0.008 0.000 0.234 104 R C 2.237 178.557 176.300 0.033 0.000 1.134 104 R CA 1.350 57.505 56.100 0.091 0.000 0.952 104 R CB -0.773 29.566 30.300 0.066 0.000 0.850 104 R HN 0.293 nan 8.270 nan 0.000 0.433 105 L N 0.404 121.602 121.223 -0.042 0.000 2.083 105 L HA -0.173 4.172 4.340 0.008 0.000 0.209 105 L C 2.390 179.228 176.870 -0.054 0.000 1.083 105 L CA 0.649 55.386 54.840 -0.172 0.000 0.752 105 L CB -0.446 41.354 42.059 -0.432 0.000 0.899 105 L HN 0.190 nan 8.230 nan 0.000 0.433 106 L N 0.411 121.646 121.223 0.019 0.000 2.046 106 L HA -0.062 4.283 4.340 0.008 0.000 0.208 106 L C 2.382 179.303 176.870 0.085 0.000 1.077 106 L CA 2.119 57.002 54.840 0.072 0.000 0.747 106 L CB -1.161 40.968 42.059 0.117 0.000 0.896 106 L HN 0.125 nan 8.230 nan 0.000 0.432 107 G N -0.703 108.163 108.800 0.109 0.000 2.440 107 G HA2 -0.323 3.642 3.960 0.008 0.000 0.218 107 G HA3 -0.323 3.642 3.960 0.008 0.000 0.218 107 G C 1.430 176.382 174.900 0.087 0.000 1.154 107 G CA 0.890 46.067 45.100 0.128 0.000 0.767 107 G HN 0.465 nan 8.290 nan 0.000 0.552 108 N N 0.375 119.123 118.700 0.080 0.000 2.120 108 N HA -0.092 4.653 4.740 0.008 0.000 0.188 108 N C 2.295 177.851 175.510 0.077 0.000 1.024 108 N CA 1.080 54.181 53.050 0.085 0.000 0.852 108 N CB -0.586 37.951 38.487 0.083 0.000 1.003 108 N HN 0.205 nan 8.380 nan 0.000 0.424 109 V N 1.342 121.300 119.914 0.074 0.000 2.427 109 V HA -0.151 3.974 4.120 0.008 0.000 0.248 109 V C 2.326 178.404 176.094 -0.027 0.000 1.051 109 V CA 0.915 63.244 62.300 0.049 0.000 1.048 109 V CB -0.518 31.349 31.823 0.073 0.000 0.666 109 V HN 0.192 nan 8.190 nan 0.000 0.456 110 L N -0.035 121.170 121.223 -0.031 0.000 2.017 110 L HA -0.116 4.229 4.340 0.008 0.000 0.208 110 L C 2.370 179.159 176.870 -0.135 0.000 1.073 110 L CA 1.894 56.673 54.840 -0.101 0.000 0.745 110 L CB -0.524 41.464 42.059 -0.119 0.000 0.894 110 L HN 0.107 nan 8.230 nan 0.000 0.432 111 V N -1.096 118.787 119.914 -0.053 0.000 2.332 111 V HA -0.363 3.762 4.120 0.008 0.000 0.248 111 V C 2.763 178.790 176.094 -0.111 0.000 1.055 111 V CA 1.865 64.161 62.300 -0.008 0.000 1.038 111 V CB -0.714 31.210 31.823 0.168 0.000 0.651 111 V HN 0.784 nan 8.190 nan 0.000 0.450 112 C N -0.477 118.788 119.300 -0.058 0.000 2.425 112 C HA -0.101 4.364 4.460 0.008 0.000 0.277 112 C C 2.703 177.594 174.990 -0.165 0.000 1.280 112 C CA 1.217 60.190 59.018 -0.075 0.000 1.744 112 C CB -0.833 26.893 27.740 -0.024 0.000 1.989 112 C HN 0.433 nan 8.230 nan 0.000 0.491 113 V N 0.928 120.707 119.914 -0.224 0.000 2.427 113 V HA -0.165 3.960 4.120 0.008 0.000 0.248 113 V C 2.351 178.205 176.094 -0.400 0.000 1.051 113 V CA 1.899 64.008 62.300 -0.319 0.000 1.048 113 V CB -0.570 31.039 31.823 -0.356 0.000 0.666 113 V HN 0.568 nan 8.190 nan 0.000 0.456 114 L N 0.171 121.130 121.223 -0.441 0.000 2.046 114 L HA -0.135 4.210 4.340 0.008 0.000 0.208 114 L C 2.777 179.284 176.870 -0.605 0.000 1.077 114 L CA 1.536 56.107 54.840 -0.449 0.000 0.747 114 L CB -0.882 40.870 42.059 -0.512 0.000 0.896 114 L HN 0.353 nan 8.230 nan 0.000 0.432 115 A N -0.512 121.731 122.820 -0.961 0.000 1.908 115 A HA -0.295 4.030 4.320 0.008 0.000 0.218 115 A C 2.317 179.789 177.584 -0.186 0.000 1.181 115 A CA 1.920 53.511 52.037 -0.743 0.000 0.627 115 A CB -1.009 17.782 19.000 -0.349 0.000 0.818 115 A HN 0.563 nan 8.150 nan 0.000 0.445 116 H N -1.243 117.705 119.070 -0.203 0.000 2.457 116 H HA -0.114 4.447 4.556 0.009 0.000 0.294 116 H C 1.759 177.068 175.328 -0.032 0.000 1.064 116 H CA 1.931 57.932 56.048 -0.077 0.000 1.330 116 H CB -0.256 29.471 29.762 -0.058 0.000 1.395 116 H HN 0.765 nan 8.280 nan 0.000 0.541 117 H N -1.472 117.402 119.070 -0.327 0.000 2.361 117 H HA -0.021 4.541 4.556 0.010 0.000 0.308 117 H C 1.410 176.387 175.328 -0.585 0.000 1.053 117 H CA 0.761 56.477 56.048 -0.553 0.000 1.377 117 H CB 0.157 29.408 29.762 -0.852 0.000 1.434 117 H HN 0.264 nan 8.280 nan 0.000 0.548 118 F N 0.881 120.823 119.950 -0.013 0.000 2.789 118 F HA 0.135 4.666 4.527 0.006 0.000 0.300 118 F C 1.947 177.766 175.800 0.031 0.000 1.132 118 F CA 0.566 58.573 58.000 0.010 0.000 1.404 118 F CB -0.301 38.729 39.000 0.050 0.000 1.114 118 F HN 0.264 nan 8.300 nan 0.000 0.584 119 G N 0.980 109.845 108.800 0.109 0.000 2.685 119 G HA2 -0.479 3.486 3.960 0.008 0.000 0.329 119 G HA3 -0.479 3.486 3.960 0.008 0.000 0.329 119 G C 1.524 176.543 174.900 0.197 0.000 1.271 119 G CA 0.801 45.961 45.100 0.100 0.000 1.003 119 G HN 0.284 nan 8.290 nan 0.000 0.549 120 K N 0.610 121.100 120.400 0.149 0.000 2.281 120 K HA -0.126 4.199 4.320 0.008 0.000 0.203 120 K C 2.345 179.038 176.600 0.156 0.000 1.046 120 K CA 1.959 58.327 56.287 0.135 0.000 0.938 120 K CB -0.136 32.416 32.500 0.087 0.000 0.737 120 K HN 0.440 nan 8.250 nan 0.000 0.458 121 E N -0.291 120.033 120.200 0.206 0.000 2.347 121 E HA -0.075 4.280 4.350 0.008 0.000 0.196 121 E C -0.150 176.571 176.600 0.201 0.000 1.008 121 E CA 0.280 56.781 56.400 0.167 0.000 0.852 121 E CB -0.086 29.714 29.700 0.167 0.000 0.783 121 E HN 0.121 nan 8.360 nan 0.000 0.505 122 F N 2.003 122.013 119.950 0.100 0.000 2.661 122 F HA 0.128 4.657 4.527 0.004 0.000 0.356 122 F C 0.297 176.142 175.800 0.076 0.000 1.244 122 F CA -0.261 57.795 58.000 0.094 0.000 1.290 122 F CB -0.628 38.451 39.000 0.131 0.000 1.677 122 F HN -0.195 nan 8.300 nan 0.000 0.649 123 T N 1.464 115.978 114.554 -0.067 0.000 2.828 123 T HA 0.269 4.624 4.350 0.008 0.000 0.290 123 T C -1.595 172.991 174.700 -0.190 0.000 1.019 123 T CA -1.639 60.413 62.100 -0.080 0.000 1.031 123 T CB 1.345 70.192 68.868 -0.035 0.000 1.001 123 T HN 0.129 nan 8.240 nan 0.000 0.531 124 P HA -0.034 nan 4.420 nan 0.000 0.215 124 P C -1.439 175.786 177.300 -0.125 0.000 1.157 124 P CA 1.376 64.410 63.100 -0.111 0.000 0.874 124 P CB -1.184 30.488 31.700 -0.047 0.000 0.790 125 P HA -0.070 nan 4.420 nan 0.000 0.219 125 P C 1.575 178.809 177.300 -0.109 0.000 1.150 125 P CA 0.947 63.998 63.100 -0.082 0.000 0.814 125 P CB -0.456 31.211 31.700 -0.055 0.000 0.787 126 V N 0.267 120.090 119.914 -0.152 0.000 2.358 126 V HA -0.248 3.877 4.120 0.008 0.000 0.246 126 V C 2.819 178.800 176.094 -0.188 0.000 1.047 126 V CA 1.899 64.118 62.300 -0.134 0.000 1.035 126 V CB -1.294 30.455 31.823 -0.124 0.000 0.658 126 V HN 0.169 nan 8.190 nan 0.000 0.452 127 Q N 0.059 119.563 119.800 -0.494 0.000 2.084 127 Q HA -0.225 4.120 4.340 0.008 0.000 0.202 127 Q C 2.246 178.205 176.000 -0.069 0.000 0.978 127 Q CA 2.033 57.575 55.803 -0.435 0.000 0.844 127 Q CB -0.276 28.160 28.738 -0.503 0.000 0.898 127 Q HN 0.624 nan 8.270 nan 0.000 0.426 128 A N 0.758 123.531 122.820 -0.078 0.000 1.902 128 A HA -0.134 4.191 4.320 0.008 0.000 0.217 128 A C 2.275 179.852 177.584 -0.011 0.000 1.181 128 A CA 1.725 53.750 52.037 -0.021 0.000 0.623 128 A CB -0.961 18.021 19.000 -0.028 0.000 0.818 128 A HN 0.573 nan 8.150 nan 0.000 0.443 129 A N -1.375 121.414 122.820 -0.051 0.000 1.877 129 A HA -0.086 4.239 4.320 0.008 0.000 0.216 129 A C 2.093 179.601 177.584 -0.127 0.000 1.186 129 A CA 1.602 53.571 52.037 -0.114 0.000 0.620 129 A CB -0.891 18.002 19.000 -0.179 0.000 0.822 129 A HN 0.550 nan 8.150 nan 0.000 0.443 130 Y N -0.391 119.919 120.300 0.016 0.000 2.165 130 Y HA -0.268 4.285 4.550 0.005 0.000 0.286 130 Y C 2.771 178.723 175.900 0.087 0.000 1.155 130 Y CA 2.093 60.238 58.100 0.075 0.000 1.164 130 Y CB -0.483 38.078 38.460 0.169 0.000 0.978 130 Y HN 0.426 nan 8.280 nan 0.000 0.513 131 Q N 0.746 120.670 119.800 0.207 0.000 2.096 131 Q HA -0.190 4.155 4.340 0.008 0.000 0.204 131 Q C 1.903 177.967 176.000 0.107 0.000 0.982 131 Q CA 1.904 57.798 55.803 0.151 0.000 0.850 131 Q CB -0.149 28.655 28.738 0.111 0.000 0.901 131 Q HN 0.351 nan 8.270 nan 0.000 0.422 132 K N -1.054 119.383 120.400 0.061 0.000 2.097 132 K HA -0.057 4.268 4.320 0.008 0.000 0.205 132 K C 1.988 178.610 176.600 0.037 0.000 1.050 132 K CA 1.204 57.512 56.287 0.036 0.000 0.938 132 K CB 0.013 32.515 32.500 0.004 0.000 0.718 132 K HN 0.072 nan 8.250 nan 0.000 0.442 133 V N 1.421 121.360 119.914 0.042 0.000 2.307 133 V HA -0.223 3.902 4.120 0.008 0.000 0.245 133 V C 2.401 178.602 176.094 0.179 0.000 1.045 133 V CA 1.890 64.234 62.300 0.074 0.000 1.024 133 V CB -0.465 31.392 31.823 0.057 0.000 0.651 133 V HN 0.244 nan 8.190 nan 0.000 0.449 134 V N -0.431 119.656 119.914 0.287 0.000 2.407 134 V HA -0.156 3.968 4.120 0.008 0.000 0.248 134 V C 2.432 178.611 176.094 0.142 0.000 1.055 134 V CA 2.027 64.517 62.300 0.317 0.000 1.049 134 V CB -1.294 30.705 31.823 0.293 0.000 0.662 134 V HN 0.382 nan 8.190 nan 0.000 0.455 135 A N 1.221 124.103 122.820 0.103 0.000 1.930 135 A HA 0.101 4.426 4.320 0.008 0.000 0.217 135 A C 2.396 179.996 177.584 0.026 0.000 1.175 135 A CA 1.832 53.909 52.037 0.066 0.000 0.627 135 A CB -1.464 17.574 19.000 0.063 0.000 0.815 135 A HN 0.724 nan 8.150 nan 0.000 0.443 136 G N -0.628 108.177 108.800 0.008 0.000 2.402 136 G HA2 -0.068 3.897 3.960 0.008 0.000 0.216 136 G HA3 -0.068 3.897 3.960 0.008 0.000 0.216 136 G C 1.479 176.313 174.900 -0.109 0.000 1.162 136 G CA 1.203 46.287 45.100 -0.028 0.000 0.777 136 G HN 0.306 nan 8.290 nan 0.000 0.539 137 V N 1.481 121.277 119.914 -0.197 0.000 2.358 137 V HA -0.081 4.044 4.120 0.008 0.000 0.246 137 V C 3.304 179.134 176.094 -0.440 0.000 1.047 137 V CA 1.888 63.899 62.300 -0.482 0.000 1.035 137 V CB -0.758 30.660 31.823 -0.675 0.000 0.658 137 V HN 0.457 nan 8.190 nan 0.000 0.452 138 A N 0.227 122.925 122.820 -0.203 0.000 1.902 138 A HA -0.284 4.041 4.320 0.008 0.000 0.217 138 A C 2.213 179.745 177.584 -0.087 0.000 1.181 138 A CA 2.105 54.069 52.037 -0.121 0.000 0.623 138 A CB -0.851 18.194 19.000 0.074 0.000 0.818 138 A HN 0.625 nan 8.150 nan 0.000 0.443 139 N N 0.174 118.867 118.700 -0.011 0.000 2.166 139 N HA -0.129 4.616 4.740 0.008 0.000 0.186 139 N C 1.900 177.451 175.510 0.068 0.000 1.019 139 N CA 1.297 54.410 53.050 0.105 0.000 0.856 139 N CB -0.174 38.372 38.487 0.099 0.000 0.993 139 N HN 0.389 nan 8.380 nan 0.000 0.426 140 A N 1.514 124.282 122.820 -0.087 0.000 1.898 140 A HA -0.011 4.314 4.320 0.008 0.000 0.216 140 A C 2.336 179.798 177.584 -0.203 0.000 1.181 140 A CA 0.547 52.526 52.037 -0.097 0.000 0.620 140 A CB -0.619 18.335 19.000 -0.077 0.000 0.819 140 A HN 0.311 nan 8.150 nan 0.000 0.442 141 L N -0.915 120.019 121.223 -0.481 0.000 2.131 141 L HA -0.172 4.173 4.340 0.008 0.000 0.210 141 L C 2.690 179.212 176.870 -0.580 0.000 1.092 141 L CA 1.070 55.469 54.840 -0.735 0.000 0.759 141 L CB -0.315 40.911 42.059 -1.388 0.000 0.903 141 L HN 0.461 nan 8.230 nan 0.000 0.435 142 A N -1.915 120.723 122.820 -0.302 0.000 2.251 142 A HA -0.137 4.188 4.320 0.008 0.000 0.209 142 A C 1.752 179.055 177.584 -0.470 0.000 1.187 142 A CA 0.267 52.276 52.037 -0.046 0.000 0.823 142 A CB -0.659 18.543 19.000 0.336 0.000 0.846 142 A HN 0.458 nan 8.150 nan 0.000 0.486 143 H N 0.940 119.726 119.070 -0.473 0.000 2.394 143 H HA -0.134 4.426 4.556 0.007 0.000 0.297 143 H C 1.587 176.693 175.328 -0.370 0.000 1.113 143 H CA 2.100 57.892 56.048 -0.426 0.000 1.277 143 H CB 0.188 29.870 29.762 -0.133 0.000 1.370 143 H HN 0.200 nan 8.280 nan 0.000 0.506 144 K N -0.175 119.947 120.400 -0.463 0.000 2.362 144 K HA -0.102 4.222 4.320 0.008 0.000 0.200 144 K C 0.979 177.363 176.600 -0.360 0.000 1.046 144 K CA 0.716 56.748 56.287 -0.424 0.000 0.952 144 K CB -0.096 32.187 32.500 -0.362 0.000 0.753 144 K HN 0.505 nan 8.250 nan 0.000 0.466 145 Y N -0.281 119.862 120.300 -0.262 0.000 2.482 145 Y HA 0.099 4.657 4.550 0.014 0.000 0.270 145 Y C 0.946 176.825 175.900 -0.036 0.000 1.152 145 Y CA -0.464 57.568 58.100 -0.114 0.000 1.292 145 Y CB -0.281 38.153 38.460 -0.044 0.000 1.070 145 Y HN 0.141 nan 8.280 nan 0.000 0.528 146 H N 0.000 119.085 119.070 0.025 0.000 2.539 146 H HA 0.000 4.558 4.556 0.003 0.000 0.296 146 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 146 H CB 0.000 29.742 29.762 -0.033 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496