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 3ljl_1_B DATA FIRST_RESID 5 DATA SEQUENCE SKEDTEITIQ KIXDAVVDQL LRLGYDKXSY TTLSQQTGVS RTGISHHFPK DATA SEQUENCE KTDFTAALDG RIFKXFIEHL EFEKGLDAFS QSWIKALEDS EFLAILRLLF DATA SEQUENCE HHIVTSESAH EFAANGIDRL YKXVESQFGS GGDKELEWLI GRSLIQXSK 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.610 174.600 0.017 0.000 1.055 5 S CA 0.000 58.207 58.200 0.012 0.000 1.107 5 S CB 0.000 63.207 63.200 0.011 0.000 0.593 6 K N 1.073 121.483 120.400 0.017 0.000 2.380 6 K HA 0.403 4.723 4.320 -0.000 0.000 0.198 6 K C 1.457 178.067 176.600 0.017 0.000 1.070 6 K CA 0.148 56.448 56.287 0.022 0.000 1.040 6 K CB 0.195 32.708 32.500 0.021 0.000 0.903 6 K HN 0.367 nan 8.250 nan 0.000 0.549 7 E N 0.864 121.071 120.200 0.012 0.000 2.208 7 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 7 E C 0.290 176.893 176.600 0.005 0.000 0.988 7 E CA 1.182 57.587 56.400 0.007 0.000 0.828 7 E CB 0.274 29.978 29.700 0.006 0.000 0.763 7 E HN 0.241 nan 8.360 nan 0.000 0.478 8 D N -0.429 119.976 120.400 0.007 0.000 2.183 8 D HA -0.106 4.534 4.640 -0.000 0.000 0.203 8 D C 1.829 178.131 176.300 0.004 0.000 0.969 8 D CA 1.551 55.554 54.000 0.005 0.000 0.842 8 D CB -0.340 40.464 40.800 0.006 0.000 0.957 8 D HN 0.225 nan 8.370 nan 0.000 0.484 9 T N -0.375 114.187 114.554 0.014 0.000 2.894 9 T HA 0.016 4.366 4.350 -0.000 0.000 0.258 9 T C 1.801 176.473 174.700 -0.047 0.000 1.043 9 T CA 0.460 62.573 62.100 0.022 0.000 1.141 9 T CB -0.141 68.794 68.868 0.111 0.000 0.873 9 T HN 0.122 nan 8.240 nan 0.000 0.449 10 E N 0.643 120.830 120.200 -0.022 0.000 2.150 10 E HA 0.022 4.372 4.350 -0.000 0.000 0.193 10 E C 1.861 178.442 176.600 -0.032 0.000 0.985 10 E CA 0.500 56.882 56.400 -0.031 0.000 0.814 10 E CB -0.263 29.434 29.700 -0.005 0.000 0.752 10 E HN 0.340 nan 8.360 nan 0.000 0.466 11 I N 0.934 121.491 120.570 -0.022 0.000 2.850 11 I HA -0.234 3.936 4.170 -0.000 0.000 0.266 11 I C 2.499 178.600 176.117 -0.026 0.000 1.257 11 I CA 1.345 62.635 61.300 -0.017 0.000 1.465 11 I CB -0.058 37.936 38.000 -0.009 0.000 1.091 11 I HN 0.178 nan 8.210 nan 0.000 0.467 12 T N -2.256 112.267 114.554 -0.053 0.000 3.045 12 T HA 0.086 4.436 4.350 -0.000 0.000 0.239 12 T C 1.964 176.615 174.700 -0.082 0.000 1.008 12 T CA 0.340 62.401 62.100 -0.064 0.000 1.143 12 T CB -0.501 68.321 68.868 -0.076 0.000 0.894 12 T HN 0.157 nan 8.240 nan 0.000 0.451 13 I N 1.967 122.433 120.570 -0.173 0.000 2.145 13 I HA -0.252 3.918 4.170 -0.000 0.000 0.244 13 I C 2.949 179.098 176.117 0.053 0.000 1.075 13 I CA 1.993 63.244 61.300 -0.082 0.000 1.332 13 I CB -0.617 37.304 38.000 -0.133 0.000 1.033 13 I HN 0.323 nan 8.210 nan 0.000 0.410 14 Q N 1.423 121.232 119.800 0.014 0.000 2.096 14 Q HA -0.280 4.059 4.340 -0.000 0.000 0.208 14 Q C 2.126 178.132 176.000 0.011 0.000 0.993 14 Q CA 1.994 57.809 55.803 0.020 0.000 0.862 14 Q CB -0.304 28.437 28.738 0.005 0.000 0.915 14 Q HN 0.373 nan 8.270 nan 0.000 0.416 15 K N -0.656 119.745 120.400 0.001 0.000 2.155 15 K HA -0.006 4.313 4.320 -0.000 0.000 0.203 15 K C 0.524 177.118 176.600 -0.009 0.000 1.052 15 K CA 0.362 56.645 56.287 -0.006 0.000 0.948 15 K CB -0.071 32.425 32.500 -0.007 0.000 0.728 15 K HN 0.245 nan 8.250 nan 0.000 0.448 19 A N 1.082 123.845 122.820 -0.094 0.000 1.898 19 A HA 0.063 4.383 4.320 -0.000 0.000 0.214 19 A C 2.244 179.715 177.584 -0.190 0.000 1.183 19 A CA 1.324 53.285 52.037 -0.127 0.000 0.622 19 A CB -0.496 18.428 19.000 -0.127 0.000 0.824 19 A HN 0.072 nan 8.150 nan 0.000 0.444 20 V N 0.013 119.784 119.914 -0.238 0.000 2.252 20 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 20 V C 2.599 178.545 176.094 -0.247 0.000 1.056 20 V CA 2.234 64.333 62.300 -0.336 0.000 1.022 20 V CB -0.852 30.742 31.823 -0.382 0.000 0.641 20 V HN 0.367 nan 8.190 nan 0.000 0.445 21 V N 0.223 120.028 119.914 -0.181 0.000 2.380 21 V HA -0.325 3.795 4.120 -0.000 0.000 0.251 21 V C 2.325 178.349 176.094 -0.118 0.000 1.063 21 V CA 2.431 64.646 62.300 -0.142 0.000 1.055 21 V CB -0.714 31.050 31.823 -0.098 0.000 0.657 21 V HN 0.613 nan 8.190 nan 0.000 0.455 22 D N -0.527 119.805 120.400 -0.113 0.000 2.084 22 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 22 D C 2.386 178.622 176.300 -0.107 0.000 0.985 22 D CA 1.331 55.275 54.000 -0.094 0.000 0.826 22 D CB -0.109 40.642 40.800 -0.082 0.000 0.978 22 D HN 0.506 nan 8.370 nan 0.000 0.456 23 Q N -0.185 119.529 119.800 -0.143 0.000 2.119 23 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 23 Q C 2.604 178.522 176.000 -0.137 0.000 0.972 23 Q CA 0.545 56.258 55.803 -0.151 0.000 0.847 23 Q CB -0.054 28.559 28.738 -0.209 0.000 0.903 23 Q HN 0.353 nan 8.270 nan 0.000 0.433 24 L N 0.546 121.679 121.223 -0.150 0.000 2.127 24 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 24 L C 2.261 179.086 176.870 -0.076 0.000 1.089 24 L CA 0.875 55.652 54.840 -0.106 0.000 0.757 24 L CB -0.220 41.757 42.059 -0.137 0.000 0.899 24 L HN 0.252 nan 8.230 nan 0.000 0.434 25 L N -0.551 120.623 121.223 -0.082 0.000 2.209 25 L HA -0.089 4.250 4.340 -0.000 0.000 0.207 25 L C 2.479 179.316 176.870 -0.055 0.000 1.094 25 L CA 0.994 55.797 54.840 -0.061 0.000 0.790 25 L CB -0.190 41.838 42.059 -0.052 0.000 0.932 25 L HN 0.396 nan 8.230 nan 0.000 0.447 26 R N -2.017 118.448 120.500 -0.060 0.000 2.373 26 R HA 0.129 4.469 4.340 -0.000 0.000 0.221 26 R C 1.244 177.511 176.300 -0.055 0.000 0.893 26 R CA -0.011 56.058 56.100 -0.052 0.000 1.049 26 R CB 0.177 30.448 30.300 -0.048 0.000 1.119 26 R HN 0.084 nan 8.270 nan 0.000 0.535 27 L N 0.196 121.380 121.223 -0.065 0.000 2.685 27 L HA 0.424 4.764 4.340 -0.000 0.000 0.235 27 L C 0.673 177.508 176.870 -0.058 0.000 1.070 27 L CA 1.234 56.034 54.840 -0.066 0.000 0.888 27 L CB 0.521 42.529 42.059 -0.086 0.000 1.203 27 L HN 0.470 nan 8.230 nan 0.000 0.499 28 G N -1.231 107.541 108.800 -0.047 0.000 2.716 28 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.686 28 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.686 28 G C 0.335 175.256 174.900 0.034 0.000 1.337 28 G CA 0.171 45.271 45.100 0.000 0.000 0.829 28 G HN 0.208 nan 8.290 nan 0.000 0.599 29 Y N 0.837 121.137 120.300 -0.001 0.000 2.102 29 Y HA -0.234 4.316 4.550 -0.001 0.000 0.280 29 Y C 2.562 178.483 175.900 0.036 0.000 1.178 29 Y CA 2.870 60.981 58.100 0.019 0.000 1.146 29 Y CB -0.081 38.462 38.460 0.139 0.000 0.968 29 Y HN 0.702 nan 8.280 nan 0.000 0.504 30 D N 0.333 120.846 120.400 0.189 0.000 2.106 30 D HA -0.177 4.462 4.640 -0.000 0.000 0.191 30 D C 1.140 177.411 176.300 -0.049 0.000 0.997 30 D CA 1.564 55.615 54.000 0.085 0.000 0.834 30 D CB -0.293 40.521 40.800 0.023 0.000 0.956 30 D HN 0.364 nan 8.370 nan 0.000 0.448 34 Y N 1.818 122.092 120.300 -0.044 0.000 2.283 34 Y HA -0.162 4.388 4.550 -0.001 0.000 0.285 34 Y C 2.710 178.611 175.900 0.002 0.000 1.176 34 Y CA 2.351 60.468 58.100 0.028 0.000 1.229 34 Y CB -0.348 38.177 38.460 0.108 0.000 0.975 34 Y HN 0.802 nan 8.280 nan 0.000 0.537 35 T N -1.516 113.113 114.554 0.126 0.000 2.732 35 T HA -0.178 4.171 4.350 -0.000 0.000 0.261 35 T C 2.119 176.822 174.700 0.005 0.000 1.040 35 T CA 1.905 64.041 62.100 0.060 0.000 1.145 35 T CB -0.689 68.202 68.868 0.039 0.000 0.866 35 T HN 0.569 nan 8.240 nan 0.000 0.427 36 T N 1.519 116.051 114.554 -0.036 0.000 2.833 36 T HA -0.012 4.338 4.350 -0.000 0.000 0.269 36 T C 2.034 176.677 174.700 -0.095 0.000 1.054 36 T CA 0.858 62.916 62.100 -0.070 0.000 1.135 36 T CB -0.801 68.008 68.868 -0.099 0.000 0.869 36 T HN 0.230 nan 8.240 nan 0.000 0.466 37 L N 1.080 122.224 121.223 -0.132 0.000 1.976 37 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 37 L C 3.217 180.058 176.870 -0.047 0.000 1.071 37 L CA 1.649 56.403 54.840 -0.143 0.000 0.746 37 L CB -0.885 41.030 42.059 -0.240 0.000 0.890 37 L HN 0.337 nan 8.230 nan 0.000 0.432 38 S N -1.083 114.623 115.700 0.011 0.000 2.420 38 S HA -0.275 4.195 4.470 -0.000 0.000 0.237 38 S C 1.924 176.533 174.600 0.015 0.000 1.023 38 S CA 1.629 59.854 58.200 0.040 0.000 0.991 38 S CB -0.049 63.195 63.200 0.073 0.000 0.792 38 S HN 0.391 nan 8.310 nan 0.000 0.488 39 Q N 0.202 120.000 119.800 -0.004 0.000 2.033 39 Q HA 0.003 4.343 4.340 -0.000 0.000 0.196 39 Q C 2.384 178.373 176.000 -0.019 0.000 0.970 39 Q CA 1.421 57.218 55.803 -0.010 0.000 0.828 39 Q CB -0.263 28.465 28.738 -0.017 0.000 0.895 39 Q HN 0.626 nan 8.270 nan 0.000 0.440 40 Q N 0.182 119.961 119.800 -0.036 0.000 2.030 40 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 40 Q C 0.322 176.303 176.000 -0.032 0.000 0.986 40 Q CA 1.495 57.272 55.803 -0.043 0.000 0.843 40 Q CB -0.030 28.667 28.738 -0.068 0.000 0.904 40 Q HN 0.335 nan 8.270 nan 0.000 0.420 41 T N -2.697 111.840 114.554 -0.029 0.000 2.845 41 T HA 0.401 4.751 4.350 -0.000 0.000 0.288 41 T C 0.735 175.437 174.700 0.004 0.000 0.980 41 T CA -0.300 61.793 62.100 -0.011 0.000 1.071 41 T CB 1.593 70.458 68.868 -0.004 0.000 0.941 41 T HN 0.272 nan 8.240 nan 0.000 0.487 42 G N 2.967 111.772 108.800 0.008 0.000 3.262 42 G HA2 0.346 4.306 3.960 -0.000 0.000 0.222 42 G HA3 0.346 4.306 3.960 -0.000 0.000 0.222 42 G C 0.126 175.043 174.900 0.028 0.000 1.269 42 G CA -0.351 44.758 45.100 0.014 0.000 1.032 42 G HN 0.745 nan 8.290 nan 0.000 0.502 43 V N 1.096 121.035 119.914 0.041 0.000 2.481 43 V HA 0.375 4.495 4.120 -0.000 0.000 0.286 43 V C 0.887 177.030 176.094 0.081 0.000 1.042 43 V CA -0.859 61.481 62.300 0.066 0.000 0.928 43 V CB 1.387 33.266 31.823 0.093 0.000 0.986 43 V HN 0.442 nan 8.190 nan 0.000 0.462 44 S N 5.078 120.826 115.700 0.081 0.000 2.576 44 S HA 0.178 4.647 4.470 -0.000 0.000 0.272 44 S C 1.137 175.813 174.600 0.126 0.000 1.352 44 S CA -0.118 58.133 58.200 0.084 0.000 1.021 44 S CB 0.594 63.833 63.200 0.065 0.000 0.887 44 S HN 0.662 nan 8.310 nan 0.000 0.542 45 R N 0.685 121.258 120.500 0.122 0.000 2.094 45 R HA -0.102 4.238 4.340 -0.000 0.000 0.239 45 R C 2.315 178.723 176.300 0.180 0.000 1.137 45 R CA 2.198 58.399 56.100 0.168 0.000 0.943 45 R CB -1.198 29.168 30.300 0.110 0.000 0.850 45 R HN 0.913 nan 8.270 nan 0.000 0.433 46 T N -1.170 113.453 114.554 0.115 0.000 2.962 46 T HA -0.054 4.296 4.350 -0.000 0.000 0.270 46 T C 1.772 176.563 174.700 0.151 0.000 1.088 46 T CA 1.047 63.210 62.100 0.105 0.000 1.127 46 T CB -0.178 68.728 68.868 0.063 0.000 0.883 46 T HN 0.454 nan 8.240 nan 0.000 0.493 47 G N 1.135 110.031 108.800 0.161 0.000 2.464 47 G HA2 0.039 3.999 3.960 -0.000 0.000 0.217 47 G HA3 0.039 3.999 3.960 -0.000 0.000 0.217 47 G C 1.378 176.464 174.900 0.310 0.000 1.138 47 G CA 0.142 45.346 45.100 0.174 0.000 0.793 47 G HN 0.529 nan 8.290 nan 0.000 0.539 48 I N 0.150 120.932 120.570 0.354 0.000 2.867 48 I HA 0.006 4.176 4.170 -0.000 0.000 0.265 48 I C 2.826 179.277 176.117 0.556 0.000 1.162 48 I CA 0.238 61.838 61.300 0.501 0.000 1.471 48 I CB 0.014 38.297 38.000 0.470 0.000 1.123 48 I HN 0.014 nan 8.210 nan 0.000 0.440 49 S N 0.122 116.089 115.700 0.445 0.000 2.380 49 S HA -0.335 4.135 4.470 -0.000 0.000 0.229 49 S C 1.981 176.685 174.600 0.172 0.000 1.043 49 S CA 1.985 60.357 58.200 0.286 0.000 1.038 49 S CB -0.452 62.809 63.200 0.102 0.000 0.872 49 S HN 0.518 nan 8.310 nan 0.000 0.456 50 H N 0.445 119.526 119.070 0.019 0.000 2.265 50 H HA -0.141 4.415 4.556 -0.001 0.000 0.293 50 H C 2.075 177.224 175.328 -0.298 0.000 1.089 50 H CA 2.439 58.371 56.048 -0.193 0.000 1.244 50 H CB -0.101 29.449 29.762 -0.353 0.000 1.355 50 H HN 0.495 nan 8.280 nan 0.000 0.485 51 H N -1.946 117.178 119.070 0.090 0.000 2.482 51 H HA 0.046 4.602 4.556 -0.000 0.000 0.286 51 H C -0.149 174.731 175.328 -0.747 0.000 1.017 51 H CA 0.655 56.523 56.048 -0.301 0.000 1.322 51 H CB 0.426 30.000 29.762 -0.313 0.000 1.426 51 H HN 0.252 nan 8.280 nan 0.000 0.546 52 F N 0.466 120.468 119.950 0.087 0.000 2.691 52 F HA 0.291 4.818 4.527 0.000 0.000 0.371 52 F C -1.948 173.844 175.800 -0.013 0.000 1.159 52 F CA -2.257 55.676 58.000 -0.112 0.000 1.174 52 F CB 1.749 40.449 39.000 -0.501 0.000 1.419 52 F HN -0.135 nan 8.300 nan 0.000 0.514 53 P HA -0.049 nan 4.420 nan 0.000 0.217 53 P C 0.527 177.890 177.300 0.105 0.000 1.151 53 P CA 1.349 64.485 63.100 0.060 0.000 0.828 53 P CB 0.254 31.946 31.700 -0.014 0.000 0.788 54 K N -0.067 120.405 120.400 0.119 0.000 2.281 54 K HA 0.349 4.669 4.320 -0.000 0.000 0.242 54 K C 0.852 177.554 176.600 0.170 0.000 0.971 54 K CA -0.630 55.754 56.287 0.162 0.000 0.834 54 K CB 0.382 32.957 32.500 0.125 0.000 1.181 54 K HN -0.205 nan 8.250 nan 0.000 0.435 55 K N 0.219 120.807 120.400 0.313 0.000 2.057 55 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 55 K C 2.005 178.871 176.600 0.443 0.000 1.049 55 K CA 2.435 58.949 56.287 0.377 0.000 0.931 55 K CB -0.357 32.410 32.500 0.445 0.000 0.714 55 K HN 0.854 nan 8.250 nan 0.000 0.440 56 T N 0.128 114.924 114.554 0.404 0.000 2.760 56 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 56 T C 1.294 176.180 174.700 0.310 0.000 1.047 56 T CA 1.607 63.916 62.100 0.349 0.000 1.139 56 T CB -0.527 68.556 68.868 0.358 0.000 0.855 56 T HN 0.194 nan 8.240 nan 0.000 0.471 57 D N 0.689 121.188 120.400 0.165 0.000 2.315 57 D HA -0.009 4.630 4.640 -0.000 0.000 0.211 57 D C 1.359 177.752 176.300 0.155 0.000 0.977 57 D CA 0.591 54.677 54.000 0.144 0.000 0.894 57 D CB -0.318 40.545 40.800 0.106 0.000 0.910 57 D HN 0.403 nan 8.370 nan 0.000 0.490 58 F N 1.312 121.324 119.950 0.104 0.000 2.012 58 F HA -0.149 4.378 4.527 -0.000 0.000 0.289 58 F C 2.810 178.555 175.800 -0.091 0.000 1.185 58 F CA 1.422 59.304 58.000 -0.197 0.000 1.149 58 F CB -1.544 37.284 39.000 -0.287 0.000 0.994 58 F HN -0.069 nan 8.300 nan 0.000 0.481 59 T N -0.509 114.109 114.554 0.106 0.000 2.774 59 T HA -0.372 3.978 4.350 -0.000 0.000 0.264 59 T C 1.954 176.662 174.700 0.013 0.000 1.037 59 T CA 1.448 63.419 62.100 -0.214 0.000 1.152 59 T CB -1.367 67.213 68.868 -0.479 0.000 0.842 59 T HN 0.333 nan 8.240 nan 0.000 0.483 60 A N 2.190 125.221 122.820 0.352 0.000 1.845 60 A HA 0.297 4.617 4.320 -0.000 0.000 0.215 60 A C 2.805 180.539 177.584 0.250 0.000 1.195 60 A CA 2.063 54.378 52.037 0.464 0.000 0.616 60 A CB -1.389 17.812 19.000 0.337 0.000 0.832 60 A HN 0.867 nan 8.150 nan 0.000 0.443 61 A N -1.054 121.905 122.820 0.232 0.000 2.206 61 A HA 0.347 4.667 4.320 -0.000 0.000 0.211 61 A C 0.984 178.645 177.584 0.129 0.000 1.158 61 A CA -0.103 52.057 52.037 0.206 0.000 0.761 61 A CB -0.518 18.685 19.000 0.338 0.000 0.801 61 A HN 0.463 nan 8.150 nan 0.000 0.473 62 L N 1.423 122.678 121.223 0.054 0.000 2.525 62 L HA 0.055 4.395 4.340 -0.000 0.000 0.278 62 L C 0.723 177.626 176.870 0.055 0.000 1.218 62 L CA -0.145 54.665 54.840 -0.050 0.000 0.878 62 L CB 0.422 42.272 42.059 -0.348 0.000 1.127 62 L HN 0.636 nan 8.230 nan 0.000 0.492 63 D N 1.860 122.293 120.400 0.055 0.000 2.723 63 D HA 0.156 4.796 4.640 -0.000 0.000 0.205 63 D C 1.157 177.521 176.300 0.107 0.000 1.295 63 D CA 0.243 54.302 54.000 0.098 0.000 1.112 63 D CB -0.194 40.651 40.800 0.074 0.000 1.193 63 D HN 0.399 nan 8.370 nan 0.000 0.610 64 G N -0.311 108.540 108.800 0.085 0.000 2.440 64 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 64 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 64 G C 1.677 176.626 174.900 0.082 0.000 1.154 64 G CA 1.327 46.477 45.100 0.083 0.000 0.767 64 G HN 0.500 nan 8.290 nan 0.000 0.552 65 R N -0.072 120.464 120.500 0.059 0.000 2.140 65 R HA -0.199 4.140 4.340 -0.000 0.000 0.250 65 R C 2.452 178.796 176.300 0.073 0.000 1.150 65 R CA 2.001 58.133 56.100 0.053 0.000 0.966 65 R CB -0.376 29.940 30.300 0.027 0.000 0.869 65 R HN 0.417 nan 8.270 nan 0.000 0.445 66 I N -0.175 120.439 120.570 0.073 0.000 2.113 66 I HA -0.182 3.988 4.170 -0.000 0.000 0.238 66 I C 2.774 178.977 176.117 0.143 0.000 1.070 66 I CA 2.231 63.583 61.300 0.086 0.000 1.332 66 I CB -1.408 36.630 38.000 0.063 0.000 1.044 66 I HN 0.157 nan 8.210 nan 0.000 0.402 67 F N 1.666 121.701 119.950 0.141 0.000 2.365 67 F HA 0.007 4.534 4.527 -0.000 0.000 0.300 67 F C 1.719 177.657 175.800 0.230 0.000 1.090 67 F CA 0.996 59.094 58.000 0.163 0.000 1.408 67 F CB -0.930 38.126 39.000 0.093 0.000 1.060 67 F HN 0.027 nan 8.300 nan 0.000 0.534 71 I N 0.444 121.238 120.570 0.373 0.000 2.761 71 I HA -0.127 4.042 4.170 -0.000 0.000 0.266 71 I C 1.730 177.987 176.117 0.233 0.000 1.239 71 I CA 1.626 63.126 61.300 0.334 0.000 1.451 71 I CB -0.546 37.681 38.000 0.378 0.000 1.096 71 I HN 0.227 nan 8.210 nan 0.000 0.465 72 E N 1.378 121.666 120.200 0.147 0.000 2.097 72 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 72 E C 1.791 178.354 176.600 -0.062 0.000 1.000 72 E CA 1.456 57.874 56.400 0.029 0.000 0.804 72 E CB -0.598 29.070 29.700 -0.052 0.000 0.740 72 E HN 0.728 nan 8.360 nan 0.000 0.454 73 H N -0.823 118.159 119.070 -0.147 0.000 2.562 73 H HA 0.068 4.624 4.556 -0.001 0.000 0.274 73 H C -0.093 175.022 175.328 -0.355 0.000 1.038 73 H CA 0.203 56.052 56.048 -0.331 0.000 1.161 73 H CB 0.099 29.459 29.762 -0.670 0.000 1.318 73 H HN -0.050 nan 8.280 nan 0.000 0.617 74 L N 0.962 122.152 121.223 -0.054 0.000 2.482 74 L HA 0.194 4.533 4.340 -0.000 0.000 0.263 74 L C -0.441 176.471 176.870 0.071 0.000 0.957 74 L CA -0.649 54.161 54.840 -0.049 0.000 0.836 74 L CB 2.532 44.628 42.059 0.061 0.000 1.324 74 L HN -0.154 nan 8.230 nan 0.000 0.406 75 E N 3.294 123.495 120.200 0.001 0.000 1.963 75 E HA 0.191 4.541 4.350 -0.000 0.000 0.274 75 E C -0.017 176.704 176.600 0.202 0.000 1.061 75 E CA 0.166 56.640 56.400 0.122 0.000 0.847 75 E CB 0.264 30.020 29.700 0.093 0.000 1.083 75 E HN 0.414 nan 8.360 nan 0.000 0.402 76 F N 0.890 121.048 119.950 0.346 0.000 2.754 76 F HA 0.118 4.644 4.527 -0.000 0.000 0.297 76 F C 1.615 177.498 175.800 0.138 0.000 1.122 76 F CA 0.229 58.397 58.000 0.280 0.000 1.400 76 F CB 0.594 39.660 39.000 0.111 0.000 1.117 76 F HN 0.312 nan 8.300 nan 0.000 0.587 77 E N 0.032 120.398 120.200 0.277 0.000 2.499 77 E HA 0.105 4.455 4.350 -0.000 0.000 0.199 77 E C 0.243 176.937 176.600 0.156 0.000 1.016 77 E CA 0.127 56.626 56.400 0.166 0.000 0.933 77 E CB 0.160 29.935 29.700 0.126 0.000 1.050 77 E HN 0.265 nan 8.360 nan 0.000 0.462 78 K N 0.127 120.658 120.400 0.218 0.000 3.054 78 K HA 0.260 4.580 4.320 -0.000 0.000 0.203 78 K C -0.144 176.590 176.600 0.224 0.000 1.126 78 K CA -0.077 56.316 56.287 0.177 0.000 1.023 78 K CB 1.701 34.276 32.500 0.124 0.000 0.722 78 K HN 0.214 nan 8.250 nan 0.000 0.441 79 G N 0.836 109.864 108.800 0.381 0.000 2.795 79 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.664 79 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.664 79 G C 0.292 175.307 174.900 0.192 0.000 1.381 79 G CA -0.541 44.793 45.100 0.390 0.000 0.853 79 G HN 0.164 nan 8.290 nan 0.000 0.545 80 L N -0.433 120.754 121.223 -0.061 0.000 2.027 80 L HA -0.054 4.286 4.340 -0.000 0.000 0.206 80 L C 2.635 179.378 176.870 -0.212 0.000 1.074 80 L CA 2.324 56.859 54.840 -0.509 0.000 0.745 80 L CB -0.368 41.544 42.059 -0.245 0.000 0.898 80 L HN 0.719 nan 8.230 nan 0.000 0.433 81 D N -0.034 120.325 120.400 -0.068 0.000 2.097 81 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 81 D C 2.163 178.455 176.300 -0.014 0.000 0.989 81 D CA 1.468 55.453 54.000 -0.026 0.000 0.827 81 D CB -0.034 40.762 40.800 -0.006 0.000 0.966 81 D HN 0.364 nan 8.370 nan 0.000 0.456 82 A N 0.043 122.873 122.820 0.016 0.000 2.032 82 A HA -0.203 4.117 4.320 -0.000 0.000 0.221 82 A C 2.062 179.657 177.584 0.017 0.000 1.165 82 A CA 1.308 53.364 52.037 0.032 0.000 0.645 82 A CB -0.847 18.200 19.000 0.078 0.000 0.807 82 A HN 0.359 nan 8.150 nan 0.000 0.453 83 F N 1.212 121.063 119.950 -0.166 0.000 2.262 83 F HA -0.035 4.491 4.527 -0.001 0.000 0.292 83 F C 2.445 178.163 175.800 -0.136 0.000 1.081 83 F CA 1.480 59.349 58.000 -0.218 0.000 1.355 83 F CB -0.416 38.302 39.000 -0.470 0.000 1.069 83 F HN 0.222 nan 8.300 nan 0.000 0.506 84 S N 0.753 116.240 115.700 -0.355 0.000 2.344 84 S HA -0.260 4.210 4.470 -0.000 0.000 0.217 84 S C 1.833 176.320 174.600 -0.189 0.000 1.033 84 S CA 1.275 59.276 58.200 -0.332 0.000 1.017 84 S CB -1.051 62.097 63.200 -0.087 0.000 0.941 84 S HN 0.511 nan 8.310 nan 0.000 0.430 85 Q N 1.395 121.138 119.800 -0.096 0.000 2.105 85 Q HA -0.277 4.063 4.340 -0.000 0.000 0.217 85 Q C 2.596 178.531 176.000 -0.108 0.000 1.029 85 Q CA 2.385 58.147 55.803 -0.068 0.000 0.899 85 Q CB -0.711 28.000 28.738 -0.044 0.000 1.000 85 Q HN 0.797 nan 8.270 nan 0.000 0.414 86 S N -0.558 115.046 115.700 -0.160 0.000 2.383 86 S HA -0.198 4.272 4.470 -0.000 0.000 0.229 86 S C 1.518 175.957 174.600 -0.268 0.000 1.030 86 S CA 1.085 59.164 58.200 -0.203 0.000 1.002 86 S CB -0.574 62.502 63.200 -0.207 0.000 0.829 86 S HN 0.610 nan 8.310 nan 0.000 0.467 87 W N 2.305 123.291 121.300 -0.523 0.000 2.441 87 W HA 0.058 4.718 4.660 -0.001 0.000 0.302 87 W C 1.704 178.051 176.519 -0.287 0.000 1.191 87 W CA 0.638 57.697 57.345 -0.476 0.000 1.327 87 W CB -0.786 28.365 29.460 -0.516 0.000 1.128 87 W HN 0.334 nan 8.180 nan 0.000 0.522 88 I N 1.639 122.316 120.570 0.179 0.000 2.163 88 I HA -0.335 3.834 4.170 -0.000 0.000 0.243 88 I C 2.592 178.700 176.117 -0.014 0.000 1.085 88 I CA 1.679 63.032 61.300 0.089 0.000 1.347 88 I CB -1.184 36.818 38.000 0.003 0.000 1.044 88 I HN -0.215 nan 8.210 nan 0.000 0.408 89 K N 1.298 121.653 120.400 -0.074 0.000 2.059 89 K HA -0.191 4.128 4.320 -0.000 0.000 0.212 89 K C 2.184 178.678 176.600 -0.176 0.000 1.050 89 K CA 2.111 58.333 56.287 -0.108 0.000 0.927 89 K CB -0.754 31.672 32.500 -0.123 0.000 0.714 89 K HN 0.387 nan 8.250 nan 0.000 0.447 90 A N 0.763 123.378 122.820 -0.342 0.000 2.019 90 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 90 A C 2.280 179.639 177.584 -0.375 0.000 1.164 90 A CA 1.137 52.754 52.037 -0.700 0.000 0.644 90 A CB -0.493 17.525 19.000 -1.637 0.000 0.805 90 A HN 0.332 nan 8.150 nan 0.000 0.449 91 L N -0.781 120.408 121.223 -0.057 0.000 2.450 91 L HA -0.145 4.194 4.340 -0.000 0.000 0.224 91 L C 1.575 178.472 176.870 0.045 0.000 1.149 91 L CA 1.050 55.962 54.840 0.121 0.000 0.816 91 L CB -0.326 41.816 42.059 0.139 0.000 0.932 91 L HN 0.470 nan 8.230 nan 0.000 0.449 92 E N -1.202 118.990 120.200 -0.012 0.000 2.463 92 E HA 0.003 4.353 4.350 -0.000 0.000 0.193 92 E C 0.178 176.768 176.600 -0.018 0.000 1.041 92 E CA -0.150 56.242 56.400 -0.013 0.000 0.879 92 E CB 0.212 29.899 29.700 -0.021 0.000 0.997 92 E HN 0.213 nan 8.360 nan 0.000 0.478 93 D N 0.480 120.865 120.400 -0.026 0.000 2.232 93 D HA 0.041 4.681 4.640 -0.000 0.000 0.242 93 D C 0.896 177.196 176.300 -0.000 0.000 1.093 93 D CA -0.104 53.888 54.000 -0.014 0.000 0.845 93 D CB 1.483 42.262 40.800 -0.034 0.000 1.124 93 D HN 0.000 nan 8.370 nan 0.000 0.467 94 S N 3.511 119.212 115.700 0.002 0.000 2.356 94 S HA -0.243 4.227 4.470 -0.000 0.000 0.223 94 S C 1.682 176.269 174.600 -0.021 0.000 1.032 94 S CA 1.084 59.277 58.200 -0.011 0.000 1.005 94 S CB -0.308 62.887 63.200 -0.008 0.000 0.867 94 S HN 0.766 nan 8.310 nan 0.000 0.449 95 E N 0.634 120.837 120.200 0.006 0.000 2.097 95 E HA -0.243 4.106 4.350 -0.000 0.000 0.196 95 E C 1.818 178.389 176.600 -0.049 0.000 1.000 95 E CA 1.323 57.731 56.400 0.013 0.000 0.804 95 E CB -0.345 29.421 29.700 0.109 0.000 0.740 95 E HN 0.509 nan 8.360 nan 0.000 0.454 96 F N 1.162 120.889 119.950 -0.371 0.000 2.075 96 F HA -0.128 4.399 4.527 -0.000 0.000 0.297 96 F C 2.106 177.736 175.800 -0.283 0.000 1.113 96 F CA 1.420 59.100 58.000 -0.533 0.000 1.218 96 F CB -0.521 37.982 39.000 -0.828 0.000 0.984 96 F HN 0.026 nan 8.300 nan 0.000 0.472 97 L N -0.105 121.012 121.223 -0.177 0.000 1.978 97 L HA -0.334 4.005 4.340 -0.000 0.000 0.218 97 L C 2.779 179.505 176.870 -0.240 0.000 1.075 97 L CA 1.638 56.350 54.840 -0.212 0.000 0.767 97 L CB -1.178 40.828 42.059 -0.090 0.000 0.890 97 L HN 0.293 nan 8.230 nan 0.000 0.434 98 A N 0.362 123.091 122.820 -0.151 0.000 1.881 98 A HA -0.309 4.010 4.320 -0.000 0.000 0.219 98 A C 2.103 179.587 177.584 -0.168 0.000 1.215 98 A CA 2.510 54.472 52.037 -0.125 0.000 0.648 98 A CB -1.103 17.851 19.000 -0.076 0.000 0.832 98 A HN 0.476 nan 8.150 nan 0.000 0.455 99 I N -0.615 119.850 120.570 -0.176 0.000 2.194 99 I HA -0.319 3.851 4.170 -0.000 0.000 0.246 99 I C 2.492 178.404 176.117 -0.342 0.000 1.093 99 I CA 1.444 62.639 61.300 -0.175 0.000 1.355 99 I CB -0.505 37.475 38.000 -0.034 0.000 1.046 99 I HN 0.342 nan 8.210 nan 0.000 0.413 100 L N 0.067 120.969 121.223 -0.535 0.000 1.973 100 L HA -0.206 4.133 4.340 -0.000 0.000 0.208 100 L C 2.796 179.235 176.870 -0.718 0.000 1.073 100 L CA 1.338 55.644 54.840 -0.890 0.000 0.746 100 L CB -0.616 40.770 42.059 -1.123 0.000 0.891 100 L HN 0.124 nan 8.230 nan 0.000 0.433 101 R N -0.039 120.207 120.500 -0.424 0.000 2.189 101 R HA -0.307 4.032 4.340 -0.000 0.000 0.252 101 R C 2.261 178.562 176.300 0.003 0.000 1.134 101 R CA 2.370 58.389 56.100 -0.136 0.000 0.954 101 R CB -0.675 29.575 30.300 -0.083 0.000 0.890 101 R HN 0.201 nan 8.270 nan 0.000 0.443 102 L N 0.984 122.190 121.223 -0.028 0.000 1.976 102 L HA -0.235 4.105 4.340 -0.000 0.000 0.223 102 L C 2.093 179.083 176.870 0.201 0.000 1.081 102 L CA 2.439 57.328 54.840 0.082 0.000 0.784 102 L CB -0.724 41.347 42.059 0.020 0.000 0.896 102 L HN 0.486 nan 8.230 nan 0.000 0.438 103 L N -4.334 116.972 121.223 0.138 0.000 2.375 103 L HA 0.095 4.434 4.340 -0.000 0.000 0.215 103 L C 2.165 179.238 176.870 0.338 0.000 1.108 103 L CA 0.710 55.694 54.840 0.240 0.000 0.830 103 L CB -0.757 41.344 42.059 0.071 0.000 0.959 103 L HN 0.055 nan 8.230 nan 0.000 0.457 104 F N 1.010 120.985 119.950 0.040 0.000 2.075 104 F HA -0.163 4.364 4.527 -0.001 0.000 0.297 104 F C 2.788 178.641 175.800 0.090 0.000 1.113 104 F CA 1.613 59.636 58.000 0.038 0.000 1.218 104 F CB -1.351 37.666 39.000 0.029 0.000 0.984 104 F HN 0.329 nan 8.300 nan 0.000 0.472 105 H N -0.786 118.421 119.070 0.228 0.000 2.319 105 H HA -0.243 4.313 4.556 -0.000 0.000 0.297 105 H C 2.333 177.713 175.328 0.088 0.000 1.097 105 H CA 2.524 58.650 56.048 0.130 0.000 1.285 105 H CB -0.701 29.131 29.762 0.117 0.000 1.368 105 H HN 0.336 nan 8.280 nan 0.000 0.495 106 H N -0.367 118.677 119.070 -0.042 0.000 2.357 106 H HA -0.018 4.537 4.556 -0.001 0.000 0.301 106 H C 2.414 177.651 175.328 -0.151 0.000 1.082 106 H CA 1.946 57.876 56.048 -0.197 0.000 1.342 106 H CB -0.486 29.276 29.762 -0.000 0.000 1.389 106 H HN 0.426 nan 8.280 nan 0.000 0.511 107 I N -0.662 119.764 120.570 -0.241 0.000 2.252 107 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 107 I C 2.342 178.328 176.117 -0.217 0.000 1.102 107 I CA 0.948 62.080 61.300 -0.279 0.000 1.385 107 I CB -0.158 37.772 38.000 -0.117 0.000 1.064 107 I HN 0.165 nan 8.210 nan 0.000 0.414 108 V N 0.826 120.663 119.914 -0.128 0.000 2.295 108 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 108 V C 2.579 178.612 176.094 -0.102 0.000 1.049 108 V CA 2.654 64.906 62.300 -0.081 0.000 1.024 108 V CB -0.905 30.921 31.823 0.005 0.000 0.648 108 V HN 0.638 nan 8.190 nan 0.000 0.447 109 T N -4.067 110.386 114.554 -0.169 0.000 2.983 109 T HA 0.045 4.395 4.350 -0.000 0.000 0.250 109 T C 1.214 175.809 174.700 -0.175 0.000 1.037 109 T CA 0.493 62.497 62.100 -0.160 0.000 1.142 109 T CB -0.195 68.549 68.868 -0.207 0.000 0.876 109 T HN 0.248 nan 8.240 nan 0.000 0.455 110 S N 1.704 117.233 115.700 -0.285 0.000 2.498 110 S HA 0.415 4.885 4.470 -0.000 0.000 0.281 110 S C 1.612 176.137 174.600 -0.124 0.000 1.265 110 S CA 0.292 58.370 58.200 -0.203 0.000 1.071 110 S CB 0.654 63.684 63.200 -0.284 0.000 0.894 110 S HN 0.662 nan 8.310 nan 0.000 0.491 111 E N 3.201 123.388 120.200 -0.021 0.000 2.023 111 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 111 E C 1.993 178.603 176.600 0.017 0.000 1.003 111 E CA 2.106 58.505 56.400 -0.001 0.000 0.809 111 E CB -1.102 28.613 29.700 0.025 0.000 0.755 111 E HN 0.740 nan 8.360 nan 0.000 0.449 112 S N -0.158 115.597 115.700 0.091 0.000 2.515 112 S HA 0.386 4.856 4.470 -0.000 0.000 0.231 112 S C 1.448 176.117 174.600 0.116 0.000 0.987 112 S CA 0.565 58.810 58.200 0.074 0.000 0.936 112 S CB -0.188 63.011 63.200 -0.002 0.000 0.766 112 S HN 1.637 nan 8.310 nan 0.000 0.528 113 A N 2.161 125.066 122.820 0.141 0.000 1.938 113 A HA -0.197 4.123 4.320 -0.000 0.000 0.256 113 A C 0.047 177.831 177.584 0.334 0.000 1.315 113 A CA 0.259 52.336 52.037 0.067 0.000 0.744 113 A CB -1.920 17.039 19.000 -0.068 0.000 1.186 113 A HN 0.560 nan 8.150 nan 0.000 0.294 114 H N 0.336 119.649 119.070 0.406 0.000 2.913 114 H HA 0.125 4.681 4.556 -0.000 0.000 0.365 114 H C 1.422 176.842 175.328 0.154 0.000 1.155 114 H CA 0.400 56.610 56.048 0.270 0.000 1.417 114 H CB 0.420 30.350 29.762 0.280 0.000 1.386 114 H HN 0.704 nan 8.280 nan 0.000 0.614 115 E N 1.065 121.406 120.200 0.234 0.000 2.085 115 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 115 E C 1.823 178.482 176.600 0.099 0.000 0.994 115 E CA 1.377 57.855 56.400 0.130 0.000 0.801 115 E CB -0.210 29.554 29.700 0.107 0.000 0.743 115 E HN 0.701 nan 8.360 nan 0.000 0.453 116 F N 0.401 120.395 119.950 0.072 0.000 2.204 116 F HA -0.304 4.223 4.527 -0.001 0.000 0.301 116 F C 1.808 177.626 175.800 0.030 0.000 1.058 116 F CA 1.420 59.437 58.000 0.028 0.000 1.313 116 F CB -0.406 38.581 39.000 -0.021 0.000 1.051 116 F HN -0.050 nan 8.300 nan 0.000 0.505 117 A N 0.465 122.785 122.820 -0.834 0.000 1.942 117 A HA 0.444 4.764 4.320 -0.000 0.000 0.209 117 A C 2.389 179.824 177.584 -0.248 0.000 1.214 117 A CA 0.699 52.292 52.037 -0.739 0.000 0.686 117 A CB -1.274 17.258 19.000 -0.780 0.000 0.871 117 A HN 0.520 nan 8.150 nan 0.000 0.460 118 A N 1.428 124.170 122.820 -0.129 0.000 1.865 118 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 118 A C 1.885 179.470 177.584 0.001 0.000 1.191 118 A CA 2.024 54.043 52.037 -0.029 0.000 0.623 118 A CB -0.792 18.209 19.000 0.002 0.000 0.826 118 A HN 0.548 nan 8.150 nan 0.000 0.444 119 N N 0.359 119.061 118.700 0.003 0.000 2.025 119 N HA -0.136 4.603 4.740 -0.000 0.000 0.194 119 N C 1.908 177.437 175.510 0.032 0.000 1.044 119 N CA 1.618 54.686 53.050 0.031 0.000 0.851 119 N CB -1.421 37.093 38.487 0.045 0.000 1.036 119 N HN 0.473 nan 8.380 nan 0.000 0.422 120 G N 2.963 111.756 108.800 -0.012 0.000 2.766 120 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.222 120 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.222 120 G C 1.402 176.314 174.900 0.019 0.000 1.225 120 G CA 1.353 46.437 45.100 -0.027 0.000 0.784 120 G HN 0.208 nan 8.290 nan 0.000 0.631 121 I N 1.346 121.930 120.570 0.023 0.000 2.142 121 I HA -0.098 4.071 4.170 -0.000 0.000 0.240 121 I C 2.351 178.598 176.117 0.216 0.000 1.078 121 I CA 1.696 63.059 61.300 0.105 0.000 1.343 121 I CB -1.408 36.673 38.000 0.136 0.000 1.046 121 I HN 0.195 nan 8.210 nan 0.000 0.405 122 D N 0.664 121.187 120.400 0.205 0.000 2.158 122 D HA -0.245 4.395 4.640 -0.000 0.000 0.197 122 D C 2.293 178.715 176.300 0.204 0.000 0.995 122 D CA 1.245 55.384 54.000 0.233 0.000 0.846 122 D CB 0.060 40.933 40.800 0.122 0.000 0.941 122 D HN 0.022 nan 8.370 nan 0.000 0.456 123 R N -0.297 120.287 120.500 0.139 0.000 2.083 123 R HA -0.014 4.326 4.340 -0.000 0.000 0.237 123 R C 2.343 178.729 176.300 0.144 0.000 1.137 123 R CA 1.097 57.264 56.100 0.113 0.000 0.951 123 R CB -0.564 29.787 30.300 0.085 0.000 0.851 123 R HN 0.259 nan 8.270 nan 0.000 0.434 124 L N -1.033 120.297 121.223 0.180 0.000 2.131 124 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 124 L C 1.924 178.913 176.870 0.198 0.000 1.092 124 L CA 1.222 56.199 54.840 0.228 0.000 0.759 124 L CB -0.384 41.841 42.059 0.276 0.000 0.903 124 L HN 0.279 nan 8.230 nan 0.000 0.435 125 Y N 0.075 120.477 120.300 0.170 0.000 2.133 125 Y HA -0.143 4.407 4.550 -0.001 0.000 0.287 125 Y C 1.785 177.746 175.900 0.100 0.000 1.134 125 Y CA 0.600 58.783 58.100 0.138 0.000 1.133 125 Y CB 0.028 38.548 38.460 0.100 0.000 0.987 125 Y HN -0.008 nan 8.280 nan 0.000 0.502 129 E N 0.541 120.840 120.200 0.164 0.000 2.038 129 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 129 E C 2.124 178.748 176.600 0.040 0.000 1.000 129 E CA 1.908 58.383 56.400 0.125 0.000 0.803 129 E CB -0.136 29.640 29.700 0.127 0.000 0.750 129 E HN 0.581 nan 8.360 nan 0.000 0.448 130 S N 0.403 116.098 115.700 -0.008 0.000 2.348 130 S HA -0.197 4.272 4.470 -0.000 0.000 0.221 130 S C 2.018 176.529 174.600 -0.149 0.000 1.033 130 S CA 1.151 59.314 58.200 -0.061 0.000 1.010 130 S CB -0.055 63.106 63.200 -0.065 0.000 0.891 130 S HN 0.119 nan 8.310 nan 0.000 0.442 131 Q N -0.184 119.420 119.800 -0.327 0.000 2.123 131 Q HA 0.091 4.430 4.340 -0.000 0.000 0.199 131 Q C 0.805 176.440 176.000 -0.608 0.000 0.966 131 Q CA 1.057 56.472 55.803 -0.647 0.000 0.845 131 Q CB -0.351 27.601 28.738 -1.310 0.000 0.907 131 Q HN 0.739 nan 8.270 nan 0.000 0.439 132 F N -0.430 119.522 119.950 0.002 0.000 2.735 132 F HA 0.430 4.956 4.527 -0.000 0.000 0.304 132 F C 1.381 177.188 175.800 0.012 0.000 1.119 132 F CA -0.138 57.859 58.000 -0.006 0.000 1.280 132 F CB -0.036 38.935 39.000 -0.049 0.000 0.994 132 F HN 0.062 nan 8.300 nan 0.000 0.520 133 G N 1.489 110.355 108.800 0.111 0.000 2.581 133 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.291 133 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.291 133 G C 1.229 176.188 174.900 0.098 0.000 1.277 133 G CA 0.640 45.790 45.100 0.084 0.000 0.959 133 G HN 0.595 nan 8.290 nan 0.000 0.554 134 S N -0.202 115.543 115.700 0.075 0.000 2.603 134 S HA 0.328 4.798 4.470 -0.000 0.000 0.220 134 S C 2.068 176.712 174.600 0.074 0.000 0.967 134 S CA 1.157 59.398 58.200 0.068 0.000 0.920 134 S CB 0.330 63.556 63.200 0.044 0.000 0.773 134 S HN 1.874 nan 8.310 nan 0.000 0.529 135 G N 0.720 109.569 108.800 0.081 0.000 2.939 135 G HA2 0.363 4.323 3.960 -0.000 0.000 0.210 135 G HA3 0.363 4.323 3.960 -0.000 0.000 0.210 135 G C 1.110 176.061 174.900 0.085 0.000 1.160 135 G CA 0.198 45.336 45.100 0.063 0.000 0.770 135 G HN 0.551 nan 8.290 nan 0.000 0.543 136 G N 1.406 110.287 108.800 0.135 0.000 2.484 136 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.215 136 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.215 136 G C 1.356 176.362 174.900 0.176 0.000 1.219 136 G CA 1.237 46.440 45.100 0.171 0.000 0.791 136 G HN 0.261 nan 8.290 nan 0.000 0.550 137 D N 0.361 120.899 120.400 0.231 0.000 2.154 137 D HA -0.142 4.498 4.640 -0.000 0.000 0.190 137 D C 2.194 178.641 176.300 0.245 0.000 1.003 137 D CA 1.355 55.564 54.000 0.349 0.000 0.849 137 D CB -0.211 40.792 40.800 0.338 0.000 0.942 137 D HN 0.392 nan 8.370 nan 0.000 0.446 138 K N 0.307 120.804 120.400 0.161 0.000 1.985 138 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 138 K C 2.048 178.722 176.600 0.124 0.000 1.047 138 K CA 1.511 57.871 56.287 0.121 0.000 0.932 138 K CB -0.064 32.474 32.500 0.064 0.000 0.716 138 K HN -0.122 nan 8.250 nan 0.000 0.439 139 E N 1.046 121.305 120.200 0.098 0.000 2.086 139 E HA -0.261 4.088 4.350 -0.000 0.000 0.205 139 E C 1.892 178.575 176.600 0.138 0.000 1.027 139 E CA 1.831 58.310 56.400 0.133 0.000 0.830 139 E CB -0.548 29.201 29.700 0.081 0.000 0.751 139 E HN 0.315 nan 8.360 nan 0.000 0.456 140 L N 0.988 122.259 121.223 0.080 0.000 1.978 140 L HA -0.266 4.074 4.340 -0.000 0.000 0.218 140 L C 2.083 178.897 176.870 -0.093 0.000 1.075 140 L CA 2.603 57.420 54.840 -0.038 0.000 0.767 140 L CB -0.912 41.135 42.059 -0.019 0.000 0.890 140 L HN 0.255 nan 8.230 nan 0.000 0.434 141 E N -1.242 118.975 120.200 0.029 0.000 2.033 141 E HA -0.317 4.033 4.350 -0.000 0.000 0.199 141 E C 1.743 178.380 176.600 0.062 0.000 1.011 141 E CA 2.027 58.464 56.400 0.063 0.000 0.815 141 E CB -0.606 29.175 29.700 0.134 0.000 0.755 141 E HN 0.684 nan 8.360 nan 0.000 0.451 142 W N 1.632 122.881 121.300 -0.085 0.000 2.290 142 W HA -0.301 4.359 4.660 -0.001 0.000 0.323 142 W C 1.823 178.235 176.519 -0.178 0.000 1.260 142 W CA 1.892 59.173 57.345 -0.106 0.000 1.266 142 W CB -0.691 28.710 29.460 -0.098 0.000 1.149 142 W HN 0.039 nan 8.180 nan 0.000 0.482 143 L N -0.038 120.921 121.223 -0.439 0.000 1.991 143 L HA -0.373 3.966 4.340 -0.000 0.000 0.221 143 L C 2.509 179.053 176.870 -0.543 0.000 1.079 143 L CA 2.118 56.410 54.840 -0.913 0.000 0.778 143 L CB -1.386 39.752 42.059 -1.535 0.000 0.893 143 L HN 0.057 nan 8.230 nan 0.000 0.437 144 I N 0.025 120.432 120.570 -0.272 0.000 2.113 144 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 144 I C 2.697 178.812 176.117 -0.004 0.000 1.064 144 I CA 1.961 63.314 61.300 0.088 0.000 1.320 144 I CB -1.864 36.185 38.000 0.083 0.000 1.028 144 I HN 0.354 nan 8.210 nan 0.000 0.406 145 G N 0.819 109.552 108.800 -0.112 0.000 2.491 145 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 145 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 145 G C 1.854 176.661 174.900 -0.155 0.000 1.180 145 G CA 0.420 45.450 45.100 -0.115 0.000 0.774 145 G HN 0.240 nan 8.290 nan 0.000 0.562 146 R N 0.426 120.714 120.500 -0.353 0.000 2.152 146 R HA -0.005 4.335 4.340 -0.000 0.000 0.232 146 R C 2.889 179.128 176.300 -0.102 0.000 1.117 146 R CA 1.257 57.154 56.100 -0.339 0.000 0.981 146 R CB -0.385 29.508 30.300 -0.678 0.000 0.870 146 R HN 0.401 nan 8.270 nan 0.000 0.451 147 S N 1.133 116.853 115.700 0.032 0.000 2.348 147 S HA -0.101 4.368 4.470 -0.000 0.000 0.219 147 S C 1.780 176.507 174.600 0.211 0.000 1.033 147 S CA 0.507 58.830 58.200 0.205 0.000 0.974 147 S CB -0.282 63.175 63.200 0.428 0.000 0.868 147 S HN 0.151 nan 8.310 nan 0.000 0.459 148 L N 1.822 123.191 121.223 0.243 0.000 2.187 148 L HA 0.046 4.386 4.340 -0.000 0.000 0.213 148 L C 1.779 178.694 176.870 0.075 0.000 1.100 148 L CA 1.356 56.299 54.840 0.171 0.000 0.765 148 L CB -0.753 41.274 42.059 -0.055 0.000 0.904 148 L HN 0.225 nan 8.230 nan 0.000 0.437 149 I N -1.105 119.485 120.570 0.034 0.000 2.286 149 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 149 I C 1.826 177.960 176.117 0.030 0.000 1.104 149 I CA 0.721 62.031 61.300 0.017 0.000 1.397 149 I CB -0.207 37.790 38.000 -0.006 0.000 1.072 149 I HN 0.375 nan 8.210 nan 0.000 0.417 153 K N 0.000 120.411 120.400 0.018 0.000 2.780 153 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 153 K CA 0.000 56.295 56.287 0.013 0.000 0.838 153 K CB 0.000 32.507 32.500 0.012 0.000 1.064 153 K HN 0.000 nan 8.250 nan 0.000 0.543