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 3g3z_1_A DATA FIRST_RESID 2 DATA SEQUENCE NQLDQLGTRI NLICNVFDKW IGQQDLNYNL FAVLYTLATE GSRTQKHIGE DATA SEQUENCE KWSLPKQTVS GVCKTLAGQG LIEWQEGEQD RRKRLLSLTE TGKAYAAPLT DATA SEQUENCE ESAQEFSDKV FATFGDKRTT RLFADLDALA EVXEKTISEN K 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.515 175.510 0.008 0.000 1.280 2 N CA 0.000 53.054 53.050 0.007 0.000 0.885 2 N CB 0.000 38.491 38.487 0.006 0.000 1.341 3 Q N 1.591 121.396 119.800 0.008 0.000 2.061 3 Q HA 0.003 4.341 4.340 -0.004 0.000 0.204 3 Q C 1.887 177.894 176.000 0.011 0.000 0.984 3 Q CA 1.616 57.425 55.803 0.010 0.000 0.846 3 Q CB 0.051 28.795 28.738 0.010 0.000 0.902 3 Q HN 0.612 nan 8.270 nan 0.000 0.421 4 L N 0.309 121.537 121.223 0.009 0.000 2.046 4 L HA -0.231 4.106 4.340 -0.004 0.000 0.208 4 L C 1.690 178.566 176.870 0.009 0.000 1.077 4 L CA 2.203 57.048 54.840 0.009 0.000 0.747 4 L CB -0.495 41.568 42.059 0.008 0.000 0.896 4 L HN 0.393 nan 8.230 nan 0.000 0.432 5 D N -0.988 119.417 120.400 0.008 0.000 2.117 5 D HA -0.245 4.392 4.640 -0.004 0.000 0.198 5 D C 2.213 178.519 176.300 0.010 0.000 0.982 5 D CA 1.184 55.189 54.000 0.008 0.000 0.828 5 D CB 0.162 40.967 40.800 0.007 0.000 0.967 5 D HN 0.326 nan 8.370 nan 0.000 0.464 6 Q N -0.645 119.162 119.800 0.011 0.000 2.119 6 Q HA -0.115 4.222 4.340 -0.004 0.000 0.201 6 Q C 2.149 178.158 176.000 0.015 0.000 0.972 6 Q CA 0.727 56.538 55.803 0.013 0.000 0.847 6 Q CB -0.048 28.698 28.738 0.013 0.000 0.903 6 Q HN 0.344 nan 8.270 nan 0.000 0.433 7 L N -0.045 121.187 121.223 0.015 0.000 2.044 7 L HA -0.008 4.330 4.340 -0.004 0.000 0.205 7 L C 2.119 178.997 176.870 0.014 0.000 1.075 7 L CA 2.148 56.998 54.840 0.017 0.000 0.747 7 L CB -0.928 41.141 42.059 0.016 0.000 0.903 7 L HN 0.139 nan 8.230 nan 0.000 0.435 8 G N -1.477 107.330 108.800 0.012 0.000 2.440 8 G HA2 -0.328 3.630 3.960 -0.004 0.000 0.218 8 G HA3 -0.328 3.630 3.960 -0.004 0.000 0.218 8 G C 1.522 176.428 174.900 0.010 0.000 1.154 8 G CA 1.479 46.585 45.100 0.010 0.000 0.767 8 G HN 0.530 nan 8.290 nan 0.000 0.552 9 T N -1.095 113.466 114.554 0.010 0.000 2.821 9 T HA -0.018 4.329 4.350 -0.004 0.000 0.267 9 T C 2.356 177.064 174.700 0.013 0.000 1.046 9 T CA 1.168 63.274 62.100 0.011 0.000 1.139 9 T CB -0.184 68.691 68.868 0.011 0.000 0.871 9 T HN 0.311 nan 8.240 nan 0.000 0.454 10 R N 0.747 121.255 120.500 0.014 0.000 2.127 10 R HA 0.276 4.613 4.340 -0.004 0.000 0.217 10 R C 2.698 179.007 176.300 0.015 0.000 1.074 10 R CA 1.178 57.288 56.100 0.016 0.000 0.991 10 R CB -0.444 29.868 30.300 0.019 0.000 0.895 10 R HN 0.679 nan 8.270 nan 0.000 0.450 11 I N -1.495 119.084 120.570 0.015 0.000 2.353 11 I HA -0.135 4.033 4.170 -0.004 0.000 0.248 11 I C 1.506 177.631 176.117 0.014 0.000 1.119 11 I CA 1.398 62.706 61.300 0.013 0.000 1.417 11 I CB -0.361 37.646 38.000 0.012 0.000 1.078 11 I HN 0.024 nan 8.210 nan 0.000 0.421 12 N N 1.290 119.998 118.700 0.013 0.000 2.309 12 N HA -0.115 4.622 4.740 -0.004 0.000 0.182 12 N C 1.918 177.440 175.510 0.021 0.000 1.018 12 N CA 1.301 54.359 53.050 0.013 0.000 0.876 12 N CB -0.053 38.438 38.487 0.008 0.000 0.972 12 N HN 0.357 nan 8.380 nan 0.000 0.434 13 L N 1.530 122.766 121.223 0.022 0.000 2.027 13 L HA -0.045 4.293 4.340 -0.004 0.000 0.206 13 L C 1.998 178.894 176.870 0.043 0.000 1.074 13 L CA 1.268 56.124 54.840 0.028 0.000 0.745 13 L CB -0.590 41.482 42.059 0.021 0.000 0.898 13 L HN -0.017 nan 8.230 nan 0.000 0.433 14 I N -0.577 120.015 120.570 0.037 0.000 2.127 14 I HA -0.368 3.799 4.170 -0.004 0.000 0.241 14 I C 2.890 179.070 176.117 0.105 0.000 1.075 14 I CA 1.619 62.950 61.300 0.051 0.000 1.334 14 I CB -1.939 36.069 38.000 0.013 0.000 1.040 14 I HN 0.502 nan 8.210 nan 0.000 0.405 15 C N 1.352 120.699 119.300 0.080 0.000 2.398 15 C HA -0.257 4.201 4.460 -0.004 0.000 0.276 15 C C 2.792 177.863 174.990 0.135 0.000 1.222 15 C CA 1.936 61.019 59.018 0.108 0.000 1.746 15 C CB -1.456 26.307 27.740 0.039 0.000 2.039 15 C HN 0.598 nan 8.230 nan 0.000 0.470 16 N N -0.140 118.608 118.700 0.081 0.000 2.069 16 N HA -0.122 4.616 4.740 -0.004 0.000 0.191 16 N C 1.524 177.087 175.510 0.087 0.000 1.031 16 N CA 2.295 55.383 53.050 0.062 0.000 0.852 16 N CB -0.166 38.344 38.487 0.037 0.000 1.018 16 N HN 0.395 nan 8.380 nan 0.000 0.423 17 V N 0.027 120.011 119.914 0.117 0.000 2.453 17 V HA -0.129 3.988 4.120 -0.004 0.000 0.247 17 V C 1.884 178.097 176.094 0.199 0.000 1.048 17 V CA 1.317 63.697 62.300 0.134 0.000 1.049 17 V CB -0.808 31.093 31.823 0.130 0.000 0.672 17 V HN 0.302 nan 8.190 nan 0.000 0.457 18 F N 1.649 121.653 119.950 0.090 0.000 2.095 18 F HA -0.197 4.328 4.527 -0.002 0.000 0.298 18 F C 2.144 177.994 175.800 0.083 0.000 1.104 18 F CA 2.012 60.078 58.000 0.109 0.000 1.232 18 F CB -0.356 38.719 39.000 0.125 0.000 0.987 18 F HN 0.207 nan 8.300 nan 0.000 0.475 19 D N 0.120 120.571 120.400 0.084 0.000 2.144 19 D HA -0.184 4.454 4.640 -0.004 0.000 0.199 19 D C 2.234 178.465 176.300 -0.116 0.000 0.984 19 D CA 1.094 55.070 54.000 -0.039 0.000 0.834 19 D CB -0.325 40.487 40.800 0.021 0.000 0.955 19 D HN 0.320 nan 8.370 nan 0.000 0.465 20 K N -0.581 119.783 120.400 -0.060 0.000 2.025 20 K HA -0.164 4.154 4.320 -0.004 0.000 0.207 20 K C 2.157 178.654 176.600 -0.173 0.000 1.049 20 K CA 0.911 57.145 56.287 -0.087 0.000 0.933 20 K CB -0.240 32.246 32.500 -0.024 0.000 0.714 20 K HN 0.149 nan 8.250 nan 0.000 0.438 21 W N 1.774 122.848 121.300 -0.376 0.000 2.335 21 W HA -0.193 4.464 4.660 -0.005 0.000 0.311 21 W C 1.540 177.701 176.519 -0.597 0.000 1.213 21 W CA 1.747 58.740 57.345 -0.586 0.000 1.274 21 W CB -0.269 28.629 29.460 -0.937 0.000 1.148 21 W HN 0.016 nan 8.180 nan 0.000 0.498 22 I N 0.766 120.950 120.570 -0.643 0.000 2.194 22 I HA -0.280 3.887 4.170 -0.004 0.000 0.246 22 I C 2.589 178.327 176.117 -0.632 0.000 1.093 22 I CA 1.714 62.513 61.300 -0.835 0.000 1.355 22 I CB -1.311 36.268 38.000 -0.702 0.000 1.046 22 I HN 0.238 nan 8.210 nan 0.000 0.413 23 G N -0.176 108.367 108.800 -0.430 0.000 2.443 23 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.219 23 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.219 23 G C 1.502 176.197 174.900 -0.341 0.000 1.131 23 G CA 0.229 45.146 45.100 -0.304 0.000 0.775 23 G HN 0.303 nan 8.290 nan 0.000 0.547 24 Q N 0.102 119.628 119.800 -0.458 0.000 2.488 24 Q HA 0.008 4.346 4.340 -0.004 0.000 0.211 24 Q C 1.928 177.630 176.000 -0.497 0.000 0.967 24 Q CA 0.604 56.145 55.803 -0.438 0.000 0.926 24 Q CB 0.105 28.574 28.738 -0.449 0.000 0.992 24 Q HN 0.480 nan 8.270 nan 0.000 0.506 25 Q N 0.119 119.548 119.800 -0.619 0.000 2.360 25 Q HA 0.034 4.371 4.340 -0.004 0.000 0.202 25 Q C -0.332 175.474 176.000 -0.322 0.000 0.915 25 Q CA 0.060 55.559 55.803 -0.507 0.000 0.943 25 Q CB 0.396 28.758 28.738 -0.627 0.000 1.064 25 Q HN 0.166 nan 8.270 nan 0.000 0.511 26 D N -0.278 119.956 120.400 -0.278 0.000 2.981 26 D HA -0.159 4.478 4.640 -0.004 0.000 0.223 26 D C -0.475 175.738 176.300 -0.145 0.000 1.151 26 D CA 0.574 54.465 54.000 -0.182 0.000 0.827 26 D CB -1.309 39.404 40.800 -0.146 0.000 1.101 26 D HN 0.257 nan 8.370 nan 0.000 0.426 27 L N -0.619 120.496 121.223 -0.180 0.000 2.216 27 L HA 0.613 4.951 4.340 -0.004 0.000 0.260 27 L C 0.686 177.488 176.870 -0.112 0.000 1.036 27 L CA -1.037 53.735 54.840 -0.114 0.000 0.914 27 L CB 1.008 43.013 42.059 -0.090 0.000 1.501 27 L HN 0.011 nan 8.230 nan 0.000 0.485 28 N N -2.243 116.422 118.700 -0.057 0.000 2.697 28 N HA 0.140 4.877 4.740 -0.004 0.000 0.272 28 N C 0.149 175.672 175.510 0.022 0.000 1.381 28 N CA -0.821 52.214 53.050 -0.026 0.000 0.797 28 N CB 0.377 38.871 38.487 0.011 0.000 1.523 28 N HN 0.571 nan 8.380 nan 0.000 0.518 29 Y N 0.702 120.969 120.300 -0.055 0.000 2.128 29 Y HA -0.153 4.392 4.550 -0.009 0.000 0.284 29 Y C 1.418 177.336 175.900 0.029 0.000 1.154 29 Y CA 2.259 60.351 58.100 -0.013 0.000 1.149 29 Y CB -0.358 38.120 38.460 0.030 0.000 0.976 29 Y HN 0.683 nan 8.280 nan 0.000 0.505 30 N N -0.058 118.726 118.700 0.141 0.000 2.069 30 N HA -0.228 4.509 4.740 -0.004 0.000 0.191 30 N C 1.773 177.261 175.510 -0.038 0.000 1.031 30 N CA 1.507 54.593 53.050 0.060 0.000 0.852 30 N CB -0.324 38.228 38.487 0.108 0.000 1.018 30 N HN 0.317 nan 8.380 nan 0.000 0.423 31 L N -0.189 121.026 121.223 -0.013 0.000 2.056 31 L HA -0.129 4.208 4.340 -0.004 0.000 0.207 31 L C 2.178 179.014 176.870 -0.056 0.000 1.078 31 L CA 0.902 55.730 54.840 -0.021 0.000 0.749 31 L CB -0.366 41.703 42.059 0.017 0.000 0.901 31 L HN 0.172 nan 8.230 nan 0.000 0.433 32 F N 0.789 120.596 119.950 -0.238 0.000 2.095 32 F HA -0.294 4.229 4.527 -0.006 0.000 0.298 32 F C 2.431 177.962 175.800 -0.448 0.000 1.104 32 F CA 1.332 59.142 58.000 -0.317 0.000 1.232 32 F CB -0.383 38.356 39.000 -0.434 0.000 0.987 32 F HN 0.028 nan 8.300 nan 0.000 0.475 33 A N -0.080 122.351 122.820 -0.648 0.000 1.892 33 A HA -0.196 4.121 4.320 -0.004 0.000 0.218 33 A C 2.318 179.659 177.584 -0.404 0.000 1.188 33 A CA 2.492 53.977 52.037 -0.921 0.000 0.631 33 A CB -1.443 17.192 19.000 -0.607 0.000 0.822 33 A HN 0.299 nan 8.150 nan 0.000 0.447 34 V N -0.102 119.681 119.914 -0.219 0.000 2.244 34 V HA -0.228 3.889 4.120 -0.004 0.000 0.244 34 V C 2.588 178.603 176.094 -0.132 0.000 1.042 34 V CA 1.942 64.175 62.300 -0.111 0.000 1.006 34 V CB -0.914 30.858 31.823 -0.083 0.000 0.641 34 V HN 0.563 nan 8.190 nan 0.000 0.446 35 L N -1.311 119.824 121.223 -0.147 0.000 2.012 35 L HA -0.233 4.104 4.340 -0.004 0.000 0.210 35 L C 2.528 179.320 176.870 -0.131 0.000 1.073 35 L CA 2.149 56.930 54.840 -0.098 0.000 0.748 35 L CB -0.710 41.344 42.059 -0.008 0.000 0.891 35 L HN 0.377 nan 8.230 nan 0.000 0.431 36 Y N 0.676 120.700 120.300 -0.459 0.000 2.263 36 Y HA -0.212 4.334 4.550 -0.007 0.000 0.292 36 Y C 2.694 178.473 175.900 -0.202 0.000 1.130 36 Y CA 1.852 59.664 58.100 -0.480 0.000 1.179 36 Y CB -0.359 37.372 38.460 -1.215 0.000 0.998 36 Y HN 0.079 nan 8.280 nan 0.000 0.532 37 T N 1.056 115.563 114.554 -0.078 0.000 2.684 37 T HA -0.207 4.140 4.350 -0.004 0.000 0.267 37 T C 2.011 176.680 174.700 -0.052 0.000 1.036 37 T CA 1.877 64.016 62.100 0.065 0.000 1.148 37 T CB -0.537 68.489 68.868 0.264 0.000 0.863 37 T HN 0.296 nan 8.240 nan 0.000 0.436 38 L N 0.537 121.714 121.223 -0.077 0.000 2.156 38 L HA 0.017 4.354 4.340 -0.004 0.000 0.208 38 L C 2.990 179.793 176.870 -0.112 0.000 1.095 38 L CA 0.986 55.775 54.840 -0.086 0.000 0.770 38 L CB -0.602 41.404 42.059 -0.090 0.000 0.914 38 L HN 0.256 nan 8.230 nan 0.000 0.439 39 A N -0.136 122.593 122.820 -0.151 0.000 2.014 39 A HA -0.132 4.186 4.320 -0.004 0.000 0.218 39 A C 2.284 179.755 177.584 -0.187 0.000 1.163 39 A CA 1.889 53.837 52.037 -0.148 0.000 0.652 39 A CB -0.517 18.404 19.000 -0.131 0.000 0.808 39 A HN 0.494 nan 8.150 nan 0.000 0.449 40 T N -4.190 110.196 114.554 -0.280 0.000 2.990 40 T HA 0.218 4.566 4.350 -0.004 0.000 0.249 40 T C 1.229 175.846 174.700 -0.138 0.000 1.039 40 T CA 0.751 62.697 62.100 -0.257 0.000 1.036 40 T CB 0.159 68.748 68.868 -0.465 0.000 0.994 40 T HN 0.492 nan 8.240 nan 0.000 0.489 41 E N 0.726 120.860 120.200 -0.111 0.000 2.465 41 E HA 0.436 4.783 4.350 -0.004 0.000 0.209 41 E C 1.278 177.830 176.600 -0.079 0.000 0.951 41 E CA 0.073 56.430 56.400 -0.072 0.000 0.997 41 E CB 0.878 30.555 29.700 -0.039 0.000 1.025 41 E HN 0.612 nan 8.360 nan 0.000 0.500 42 G N 1.685 110.436 108.800 -0.082 0.000 2.512 42 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.240 42 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.240 42 G C -0.119 174.733 174.900 -0.080 0.000 1.246 42 G CA -0.262 44.793 45.100 -0.075 0.000 0.919 42 G HN 0.172 nan 8.290 nan 0.000 0.577 43 S N 1.767 117.422 115.700 -0.075 0.000 2.537 43 S HA 0.567 5.034 4.470 -0.004 0.000 0.286 43 S C 0.481 175.025 174.600 -0.094 0.000 1.299 43 S CA 0.139 58.295 58.200 -0.073 0.000 1.067 43 S CB 0.648 63.814 63.200 -0.056 0.000 0.864 43 S HN 0.700 nan 8.310 nan 0.000 0.494 44 R N 0.961 121.417 120.500 -0.073 0.000 2.680 44 R HA 0.404 4.741 4.340 -0.004 0.000 0.269 44 R C -0.320 175.986 176.300 0.010 0.000 1.026 44 R CA -0.711 55.342 56.100 -0.079 0.000 0.889 44 R CB 1.121 31.382 30.300 -0.065 0.000 1.241 44 R HN 0.754 nan 8.270 nan 0.000 0.463 45 T N -1.633 112.955 114.554 0.056 0.000 2.882 45 T HA 0.145 4.492 4.350 -0.004 0.000 0.287 45 T C 1.212 175.996 174.700 0.140 0.000 1.014 45 T CA -0.497 61.666 62.100 0.105 0.000 1.049 45 T CB 1.114 70.047 68.868 0.107 0.000 1.001 45 T HN 0.456 nan 8.240 nan 0.000 0.525 46 Q N 0.230 120.118 119.800 0.147 0.000 2.152 46 Q HA -0.193 4.145 4.340 -0.004 0.000 0.206 46 Q C 2.265 178.348 176.000 0.139 0.000 0.985 46 Q CA 1.867 57.758 55.803 0.145 0.000 0.863 46 Q CB -0.235 28.605 28.738 0.169 0.000 0.904 46 Q HN 0.810 nan 8.270 nan 0.000 0.422 47 K N -0.035 120.444 120.400 0.131 0.000 2.026 47 K HA -0.263 4.054 4.320 -0.004 0.000 0.208 47 K C 1.946 178.615 176.600 0.115 0.000 1.048 47 K CA 1.735 58.088 56.287 0.110 0.000 0.929 47 K CB -0.181 32.376 32.500 0.094 0.000 0.713 47 K HN 0.270 nan 8.250 nan 0.000 0.439 48 H N 0.108 119.210 119.070 0.053 0.000 2.321 48 H HA -0.074 4.479 4.556 -0.005 0.000 0.300 48 H C 1.773 177.139 175.328 0.063 0.000 1.087 48 H CA 2.385 58.458 56.048 0.040 0.000 1.319 48 H CB -0.069 29.710 29.762 0.028 0.000 1.379 48 H HN 0.214 nan 8.280 nan 0.000 0.501 49 I N 0.065 120.740 120.570 0.174 0.000 2.179 49 I HA -0.213 3.954 4.170 -0.004 0.000 0.242 49 I C 2.823 179.050 176.117 0.183 0.000 1.088 49 I CA 1.314 62.737 61.300 0.206 0.000 1.357 49 I CB -0.676 37.451 38.000 0.212 0.000 1.051 49 I HN 0.497 nan 8.210 nan 0.000 0.409 50 G N 0.121 109.002 108.800 0.136 0.000 2.446 50 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.217 50 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.217 50 G C 1.563 176.517 174.900 0.090 0.000 1.168 50 G CA 0.815 45.995 45.100 0.133 0.000 0.771 50 G HN 0.383 nan 8.290 nan 0.000 0.551 51 E N -0.154 120.050 120.200 0.007 0.000 2.047 51 E HA -0.048 4.299 4.350 -0.004 0.000 0.191 51 E C 2.376 178.895 176.600 -0.134 0.000 0.987 51 E CA 0.952 57.319 56.400 -0.055 0.000 0.799 51 E CB -0.086 29.568 29.700 -0.077 0.000 0.752 51 E HN 0.412 nan 8.360 nan 0.000 0.449 52 K N -0.233 120.005 120.400 -0.270 0.000 2.044 52 K HA -0.182 4.135 4.320 -0.004 0.000 0.210 52 K C 0.991 177.301 176.600 -0.483 0.000 1.049 52 K CA 1.627 57.633 56.287 -0.468 0.000 0.927 52 K CB -0.086 32.036 32.500 -0.630 0.000 0.713 52 K HN 0.198 nan 8.250 nan 0.000 0.443 53 W N 0.431 121.749 121.300 0.031 0.000 3.239 53 W HA 0.253 4.917 4.660 0.007 0.000 0.348 53 W C -0.024 176.638 176.519 0.237 0.000 1.183 53 W CA -0.197 57.240 57.345 0.154 0.000 1.819 53 W CB 0.537 30.050 29.460 0.088 0.000 1.091 53 W HN -0.117 nan 8.180 nan 0.000 0.629 54 S N 1.102 116.948 115.700 0.245 0.000 3.783 54 S HA -0.182 4.286 4.470 -0.004 0.000 0.360 54 S C -0.315 174.418 174.600 0.223 0.000 1.006 54 S CA 0.388 58.695 58.200 0.179 0.000 1.115 54 S CB -1.972 61.311 63.200 0.139 0.000 0.893 54 S HN 0.188 nan 8.310 nan 0.000 0.475 55 L N 1.613 122.978 121.223 0.236 0.000 2.334 55 L HA 0.588 4.926 4.340 -0.004 0.000 0.276 55 L C -1.820 175.134 176.870 0.140 0.000 1.014 55 L CA -2.364 52.605 54.840 0.214 0.000 0.815 55 L CB 1.261 43.478 42.059 0.264 0.000 1.268 55 L HN -0.012 nan 8.230 nan 0.000 0.428 56 P HA 0.148 nan 4.420 nan 0.000 0.274 56 P C -0.257 177.096 177.300 0.087 0.000 1.231 56 P CA -0.446 62.706 63.100 0.086 0.000 0.790 56 P CB 1.031 32.774 31.700 0.071 0.000 0.951 57 K N 1.031 121.475 120.400 0.074 0.000 2.103 57 K HA -0.221 4.096 4.320 -0.004 0.000 0.207 57 K C 2.067 178.712 176.600 0.076 0.000 1.048 57 K CA 1.798 58.131 56.287 0.076 0.000 0.930 57 K CB -0.197 32.340 32.500 0.063 0.000 0.716 57 K HN 0.429 nan 8.250 nan 0.000 0.444 58 Q N 0.090 119.929 119.800 0.065 0.000 2.050 58 Q HA -0.115 4.222 4.340 -0.004 0.000 0.202 58 Q C 2.170 178.211 176.000 0.069 0.000 0.980 58 Q CA 2.002 57.841 55.803 0.060 0.000 0.840 58 Q CB -0.716 28.051 28.738 0.049 0.000 0.898 58 Q HN 0.217 nan 8.270 nan 0.000 0.424 59 T N 0.340 114.940 114.554 0.076 0.000 2.684 59 T HA -0.144 4.204 4.350 -0.004 0.000 0.267 59 T C 1.934 176.687 174.700 0.088 0.000 1.036 59 T CA 1.497 63.647 62.100 0.083 0.000 1.148 59 T CB -0.382 68.546 68.868 0.101 0.000 0.863 59 T HN 0.053 nan 8.240 nan 0.000 0.436 60 V N 1.333 121.305 119.914 0.097 0.000 2.307 60 V HA -0.155 3.962 4.120 -0.004 0.000 0.245 60 V C 2.709 178.865 176.094 0.103 0.000 1.045 60 V CA 1.822 64.181 62.300 0.098 0.000 1.024 60 V CB -0.836 31.054 31.823 0.111 0.000 0.651 60 V HN 0.431 nan 8.190 nan 0.000 0.449 61 S N 0.673 116.441 115.700 0.113 0.000 2.370 61 S HA -0.164 4.304 4.470 -0.004 0.000 0.226 61 S C 2.077 176.753 174.600 0.127 0.000 1.033 61 S CA 1.461 59.745 58.200 0.139 0.000 1.011 61 S CB -0.788 62.478 63.200 0.111 0.000 0.852 61 S HN 0.703 nan 8.310 nan 0.000 0.457 62 G N 1.356 110.211 108.800 0.091 0.000 2.421 62 G HA2 -0.170 3.787 3.960 -0.004 0.000 0.216 62 G HA3 -0.170 3.787 3.960 -0.004 0.000 0.216 62 G C 1.466 176.406 174.900 0.067 0.000 1.171 62 G CA 1.065 46.209 45.100 0.074 0.000 0.775 62 G HN 0.429 nan 8.290 nan 0.000 0.543 63 V N 0.477 120.426 119.914 0.058 0.000 2.343 63 V HA -0.214 3.904 4.120 -0.004 0.000 0.247 63 V C 3.068 179.172 176.094 0.017 0.000 1.051 63 V CA 1.757 64.076 62.300 0.032 0.000 1.036 63 V CB -0.655 31.182 31.823 0.024 0.000 0.654 63 V HN 0.511 nan 8.190 nan 0.000 0.451 64 C N -0.368 118.957 119.300 0.042 0.000 2.429 64 C HA -0.176 4.281 4.460 -0.004 0.000 0.277 64 C C 2.782 177.813 174.990 0.068 0.000 1.262 64 C CA 1.412 60.436 59.018 0.010 0.000 1.733 64 C CB -0.924 26.864 27.740 0.081 0.000 2.010 64 C HN 0.601 nan 8.230 nan 0.000 0.483 65 K N 0.580 121.086 120.400 0.177 0.000 2.063 65 K HA -0.178 4.139 4.320 -0.004 0.000 0.208 65 K C 1.891 178.547 176.600 0.092 0.000 1.048 65 K CA 2.004 58.411 56.287 0.200 0.000 0.928 65 K CB -0.252 32.337 32.500 0.149 0.000 0.713 65 K HN 0.471 nan 8.250 nan 0.000 0.442 66 T N 1.608 116.186 114.554 0.041 0.000 2.708 66 T HA -0.107 4.241 4.350 -0.004 0.000 0.266 66 T C 1.788 176.463 174.700 -0.041 0.000 1.037 66 T CA 1.360 63.462 62.100 0.003 0.000 1.146 66 T CB -0.140 68.727 68.868 -0.002 0.000 0.865 66 T HN 0.150 nan 8.240 nan 0.000 0.435 67 L N 0.699 121.876 121.223 -0.076 0.000 2.093 67 L HA -0.030 4.307 4.340 -0.004 0.000 0.208 67 L C 3.031 179.805 176.870 -0.162 0.000 1.085 67 L CA 1.070 55.820 54.840 -0.149 0.000 0.755 67 L CB -0.637 41.316 42.059 -0.177 0.000 0.904 67 L HN 0.242 nan 8.230 nan 0.000 0.435 68 A N 0.314 123.050 122.820 -0.140 0.000 1.898 68 A HA -0.104 4.213 4.320 -0.004 0.000 0.216 68 A C 2.389 179.958 177.584 -0.025 0.000 1.181 68 A CA 1.595 53.565 52.037 -0.112 0.000 0.620 68 A CB -1.224 17.742 19.000 -0.055 0.000 0.819 68 A HN 0.426 nan 8.150 nan 0.000 0.442 69 G N -1.210 107.593 108.800 0.005 0.000 2.470 69 G HA2 -0.170 3.788 3.960 -0.004 0.000 0.220 69 G HA3 -0.170 3.788 3.960 -0.004 0.000 0.220 69 G C 1.420 176.303 174.900 -0.028 0.000 1.121 69 G CA 0.791 45.895 45.100 0.007 0.000 0.766 69 G HN 0.617 nan 8.290 nan 0.000 0.553 70 Q N -0.422 119.338 119.800 -0.067 0.000 2.360 70 Q HA 0.219 4.557 4.340 -0.004 0.000 0.202 70 Q C 1.670 177.603 176.000 -0.112 0.000 0.915 70 Q CA 0.242 55.987 55.803 -0.096 0.000 0.943 70 Q CB 0.385 29.036 28.738 -0.145 0.000 1.064 70 Q HN 0.474 nan 8.270 nan 0.000 0.511 71 G N 1.127 109.870 108.800 -0.094 0.000 2.168 71 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.257 71 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.257 71 G C 0.607 175.428 174.900 -0.131 0.000 0.997 71 G CA 0.419 45.465 45.100 -0.089 0.000 0.708 71 G HN 0.389 nan 8.290 nan 0.000 0.520 72 L N -0.531 120.576 121.223 -0.194 0.000 2.416 72 L HA 0.413 4.750 4.340 -0.004 0.000 0.216 72 L C 1.682 178.428 176.870 -0.207 0.000 1.098 72 L CA 0.938 55.633 54.840 -0.243 0.000 0.840 72 L CB -0.147 41.661 42.059 -0.417 0.000 0.981 72 L HN 0.622 nan 8.230 nan 0.000 0.462 73 I N -2.622 117.811 120.570 -0.227 0.000 3.239 73 I HA 0.599 4.766 4.170 -0.004 0.000 0.314 73 I C -1.197 174.739 176.117 -0.301 0.000 1.126 73 I CA -0.718 60.419 61.300 -0.272 0.000 0.973 73 I CB 2.390 40.178 38.000 -0.353 0.000 1.252 73 I HN -0.056 nan 8.210 nan 0.000 0.463 74 E N 1.447 121.434 120.200 -0.355 0.000 2.363 74 E HA 0.293 4.640 4.350 -0.004 0.000 0.281 74 E C -2.205 174.216 176.600 -0.297 0.000 0.953 74 E CA -0.860 55.376 56.400 -0.273 0.000 0.778 74 E CB 1.304 30.953 29.700 -0.084 0.000 1.220 74 E HN 0.639 nan 8.360 nan 0.000 0.431 75 W N 2.738 124.029 121.300 -0.014 0.000 2.316 75 W HA 0.167 4.822 4.660 -0.008 0.000 0.321 75 W C 0.607 177.120 176.519 -0.010 0.000 1.203 75 W CA -0.292 57.047 57.345 -0.010 0.000 1.214 75 W CB 1.363 30.819 29.460 -0.007 0.000 1.169 75 W HN 0.681 nan 8.180 nan 0.000 0.561 76 Q N 0.886 120.802 119.800 0.194 0.000 2.443 76 Q HA 0.165 4.503 4.340 -0.004 0.000 0.232 76 Q C -0.189 175.885 176.000 0.122 0.000 1.026 76 Q CA 0.004 55.877 55.803 0.117 0.000 0.924 76 Q CB 0.914 29.695 28.738 0.071 0.000 1.256 76 Q HN 0.232 nan 8.270 nan 0.000 0.519 77 E N -0.002 120.243 120.200 0.074 0.000 2.301 77 E HA 0.605 4.952 4.350 -0.004 0.000 0.275 77 E C -0.410 176.211 176.600 0.034 0.000 1.030 77 E CA 0.056 56.486 56.400 0.051 0.000 0.852 77 E CB 1.554 31.276 29.700 0.036 0.000 1.060 77 E HN 0.787 nan 8.360 nan 0.000 0.401 78 G N 1.196 110.008 108.800 0.019 0.000 2.523 78 G HA2 0.150 4.108 3.960 -0.004 0.000 0.291 78 G HA3 0.150 4.108 3.960 -0.004 0.000 0.291 78 G C -0.943 173.955 174.900 -0.004 0.000 1.450 78 G CA -0.627 44.479 45.100 0.010 0.000 0.790 78 G HN 0.315 nan 8.290 nan 0.000 0.496 79 E N 0.195 120.392 120.200 -0.004 0.000 2.354 79 E HA 0.329 4.676 4.350 -0.004 0.000 0.260 79 E C 0.374 176.966 176.600 -0.013 0.000 1.405 79 E CA 0.174 56.568 56.400 -0.011 0.000 1.728 79 E CB -0.405 29.291 29.700 -0.008 0.000 1.471 79 E HN 0.429 nan 8.360 nan 0.000 0.441 80 Q N -0.264 119.525 119.800 -0.018 0.000 2.553 80 Q HA 0.307 4.644 4.340 -0.004 0.000 0.293 80 Q C -0.957 175.016 176.000 -0.044 0.000 1.038 80 Q CA -1.134 54.656 55.803 -0.021 0.000 0.777 80 Q CB 1.307 30.041 28.738 -0.006 0.000 1.487 80 Q HN 0.139 nan 8.270 nan 0.000 0.426 81 D N 0.600 120.970 120.400 -0.051 0.000 2.378 81 D HA -0.038 4.599 4.640 -0.004 0.000 0.238 81 D C 1.149 177.379 176.300 -0.117 0.000 1.180 81 D CA 0.264 54.210 54.000 -0.090 0.000 0.895 81 D CB 0.662 41.419 40.800 -0.072 0.000 1.192 81 D HN 0.443 nan 8.370 nan 0.000 0.438 82 R N 1.975 122.323 120.500 -0.253 0.000 2.148 82 R HA -0.152 4.185 4.340 -0.004 0.000 0.227 82 R C 1.621 177.853 176.300 -0.113 0.000 1.103 82 R CA 0.959 56.809 56.100 -0.416 0.000 0.983 82 R CB -0.358 29.196 30.300 -1.243 0.000 0.874 82 R HN 0.458 nan 8.270 nan 0.000 0.451 83 R N 2.105 122.571 120.500 -0.057 0.000 2.120 83 R HA -0.072 4.266 4.340 -0.004 0.000 0.234 83 R C 1.170 177.532 176.300 0.102 0.000 1.123 83 R CA 1.416 57.563 56.100 0.079 0.000 0.975 83 R CB -0.351 29.972 30.300 0.039 0.000 0.866 83 R HN 0.304 nan 8.270 nan 0.000 0.446 84 K N 1.117 121.553 120.400 0.061 0.000 2.446 84 K HA 0.173 4.491 4.320 -0.004 0.000 0.203 84 K C 0.047 176.694 176.600 0.079 0.000 1.027 84 K CA -0.197 56.129 56.287 0.065 0.000 1.166 84 K CB 0.421 32.943 32.500 0.037 0.000 0.869 84 K HN 0.043 nan 8.250 nan 0.000 0.504 85 R N 0.939 121.514 120.500 0.124 0.000 2.732 85 R HA 0.390 4.728 4.340 -0.004 0.000 0.278 85 R C -0.608 175.811 176.300 0.198 0.000 0.976 85 R CA -0.686 55.502 56.100 0.147 0.000 0.963 85 R CB 1.069 31.453 30.300 0.141 0.000 1.150 85 R HN 0.087 nan 8.270 nan 0.000 0.478 86 L N 3.876 125.176 121.223 0.128 0.000 2.499 86 L HA 0.088 4.426 4.340 -0.004 0.000 0.273 86 L C -0.341 176.565 176.870 0.060 0.000 1.195 86 L CA -0.016 54.869 54.840 0.075 0.000 0.882 86 L CB 0.397 42.475 42.059 0.032 0.000 1.133 86 L HN 0.438 nan 8.230 nan 0.000 0.483 87 L N 3.566 124.779 121.223 -0.017 0.000 2.309 87 L HA 0.504 4.841 4.340 -0.004 0.000 0.282 87 L C -0.057 176.732 176.870 -0.136 0.000 1.036 87 L CA 0.492 55.238 54.840 -0.157 0.000 0.806 87 L CB 1.724 43.667 42.059 -0.193 0.000 1.220 87 L HN 0.591 nan 8.230 nan 0.000 0.429 88 S N 3.731 119.327 115.700 -0.175 0.000 2.549 88 S HA 0.644 5.111 4.470 -0.004 0.000 0.280 88 S C -1.137 173.374 174.600 -0.148 0.000 1.109 88 S CA -0.686 57.438 58.200 -0.126 0.000 0.905 88 S CB 0.976 64.125 63.200 -0.084 0.000 1.081 88 S HN 0.410 nan 8.310 nan 0.000 0.477 89 L N 4.378 125.533 121.223 -0.113 0.000 2.410 89 L HA 0.328 4.665 4.340 -0.004 0.000 0.273 89 L C 1.386 178.205 176.870 -0.085 0.000 1.152 89 L CA 0.554 55.331 54.840 -0.104 0.000 0.855 89 L CB 0.682 42.698 42.059 -0.072 0.000 1.129 89 L HN 0.964 nan 8.230 nan 0.000 0.463 90 T N -0.032 114.468 114.554 -0.091 0.000 2.698 90 T HA 0.131 4.478 4.350 -0.004 0.000 0.295 90 T C 1.122 175.797 174.700 -0.042 0.000 1.007 90 T CA -0.580 61.481 62.100 -0.065 0.000 0.980 90 T CB 0.683 69.509 68.868 -0.071 0.000 1.036 90 T HN 0.519 nan 8.240 nan 0.000 0.526 91 E N 0.647 120.830 120.200 -0.028 0.000 2.058 91 E HA -0.125 4.222 4.350 -0.004 0.000 0.194 91 E C 2.576 179.174 176.600 -0.004 0.000 0.997 91 E CA 2.098 58.490 56.400 -0.014 0.000 0.801 91 E CB -1.211 28.484 29.700 -0.009 0.000 0.746 91 E HN 0.964 nan 8.360 nan 0.000 0.450 92 T N -1.910 112.637 114.554 -0.011 0.000 2.833 92 T HA -0.086 4.262 4.350 -0.004 0.000 0.269 92 T C 2.064 176.774 174.700 0.017 0.000 1.054 92 T CA 1.451 63.552 62.100 0.002 0.000 1.135 92 T CB -0.673 68.184 68.868 -0.018 0.000 0.869 92 T HN 0.177 nan 8.240 nan 0.000 0.466 93 G N 1.589 110.373 108.800 -0.028 0.000 2.422 93 G HA2 -0.125 3.833 3.960 -0.004 0.000 0.218 93 G HA3 -0.125 3.833 3.960 -0.004 0.000 0.218 93 G C 1.698 176.633 174.900 0.058 0.000 1.146 93 G CA 0.662 45.748 45.100 -0.024 0.000 0.769 93 G HN 0.558 nan 8.290 nan 0.000 0.547 94 K N 0.569 120.986 120.400 0.028 0.000 2.025 94 K HA 0.141 4.458 4.320 -0.004 0.000 0.207 94 K C 2.975 179.606 176.600 0.052 0.000 1.049 94 K CA 0.912 57.216 56.287 0.029 0.000 0.933 94 K CB -0.236 32.267 32.500 0.005 0.000 0.714 94 K HN 0.232 nan 8.250 nan 0.000 0.438 95 A N 0.966 123.820 122.820 0.056 0.000 1.883 95 A HA -0.235 4.083 4.320 -0.004 0.000 0.217 95 A C 2.097 179.733 177.584 0.086 0.000 1.186 95 A CA 1.495 53.567 52.037 0.057 0.000 0.624 95 A CB -0.923 18.108 19.000 0.050 0.000 0.822 95 A HN 0.425 nan 8.150 nan 0.000 0.444 96 Y N 0.472 120.762 120.300 -0.017 0.000 2.128 96 Y HA -0.173 4.373 4.550 -0.005 0.000 0.284 96 Y C 2.597 178.491 175.900 -0.010 0.000 1.154 96 Y CA 1.759 59.848 58.100 -0.018 0.000 1.149 96 Y CB -0.335 38.108 38.460 -0.028 0.000 0.976 96 Y HN 0.305 nan 8.280 nan 0.000 0.505 97 A N -0.108 122.815 122.820 0.172 0.000 2.067 97 A HA 0.095 4.412 4.320 -0.004 0.000 0.217 97 A C 2.334 179.947 177.584 0.048 0.000 1.156 97 A CA 1.033 53.129 52.037 0.099 0.000 0.683 97 A CB -1.238 17.820 19.000 0.096 0.000 0.808 97 A HN 0.584 nan 8.150 nan 0.000 0.455 98 A N 1.154 123.995 122.820 0.035 0.000 1.884 98 A HA -0.136 4.181 4.320 -0.004 0.000 0.219 98 A C 0.215 177.824 177.584 0.040 0.000 1.197 98 A CA 2.137 54.195 52.037 0.035 0.000 0.637 98 A CB -1.782 17.233 19.000 0.025 0.000 0.827 98 A HN 0.461 nan 8.150 nan 0.000 0.450 99 P HA -0.102 nan 4.420 nan 0.000 0.220 99 P C 1.568 178.891 177.300 0.039 0.000 1.148 99 P CA 0.796 63.897 63.100 0.002 0.000 0.803 99 P CB -0.085 31.578 31.700 -0.063 0.000 0.782 100 L N 0.128 121.377 121.223 0.043 0.000 2.027 100 L HA -0.105 4.233 4.340 -0.004 0.000 0.206 100 L C 2.239 179.293 176.870 0.307 0.000 1.074 100 L CA 2.584 57.503 54.840 0.131 0.000 0.745 100 L CB -1.829 40.305 42.059 0.125 0.000 0.898 100 L HN 0.042 nan 8.230 nan 0.000 0.433 101 T N -3.614 111.113 114.554 0.290 0.000 2.788 101 T HA -0.188 4.159 4.350 -0.004 0.000 0.268 101 T C 1.692 176.578 174.700 0.310 0.000 1.044 101 T CA 1.521 63.843 62.100 0.370 0.000 1.139 101 T CB -0.569 68.411 68.868 0.186 0.000 0.867 101 T HN 0.489 nan 8.240 nan 0.000 0.454 102 E N 1.519 121.845 120.200 0.210 0.000 2.047 102 E HA -0.103 4.244 4.350 -0.004 0.000 0.191 102 E C 2.725 179.460 176.600 0.224 0.000 0.987 102 E CA 1.506 58.014 56.400 0.179 0.000 0.799 102 E CB -0.169 29.601 29.700 0.116 0.000 0.752 102 E HN 0.783 nan 8.360 nan 0.000 0.449 103 S N 1.025 116.873 115.700 0.247 0.000 2.383 103 S HA -0.098 4.370 4.470 -0.004 0.000 0.227 103 S C 2.234 177.153 174.600 0.533 0.000 1.026 103 S CA 0.831 59.230 58.200 0.330 0.000 0.981 103 S CB -0.211 63.130 63.200 0.236 0.000 0.818 103 S HN 0.286 nan 8.310 nan 0.000 0.472 104 A N 1.620 124.778 122.820 0.563 0.000 1.902 104 A HA -0.128 4.189 4.320 -0.004 0.000 0.217 104 A C 2.330 180.086 177.584 0.287 0.000 1.181 104 A CA 1.852 54.137 52.037 0.413 0.000 0.623 104 A CB -0.965 18.307 19.000 0.453 0.000 0.818 104 A HN 0.516 nan 8.150 nan 0.000 0.443 105 Q N -0.046 119.940 119.800 0.309 0.000 2.119 105 Q HA -0.146 4.191 4.340 -0.004 0.000 0.201 105 Q C 1.927 178.046 176.000 0.198 0.000 0.972 105 Q CA 2.085 58.030 55.803 0.237 0.000 0.847 105 Q CB -0.324 28.538 28.738 0.206 0.000 0.903 105 Q HN 0.762 nan 8.270 nan 0.000 0.433 106 E N -1.169 119.162 120.200 0.219 0.000 2.047 106 E HA -0.183 4.164 4.350 -0.004 0.000 0.191 106 E C 1.640 178.365 176.600 0.209 0.000 0.987 106 E CA 1.018 57.537 56.400 0.198 0.000 0.799 106 E CB -0.277 29.548 29.700 0.207 0.000 0.752 106 E HN 0.430 nan 8.360 nan 0.000 0.449 107 F N 1.185 121.169 119.950 0.056 0.000 2.126 107 F HA -0.225 4.299 4.527 -0.006 0.000 0.299 107 F C 2.685 178.437 175.800 -0.080 0.000 1.096 107 F CA 1.777 59.719 58.000 -0.096 0.000 1.255 107 F CB -0.724 37.980 39.000 -0.494 0.000 0.997 107 F HN -0.010 nan 8.300 nan 0.000 0.479 108 S N -0.282 115.449 115.700 0.051 0.000 2.368 108 S HA -0.182 4.285 4.470 -0.004 0.000 0.225 108 S C 1.788 176.497 174.600 0.182 0.000 1.030 108 S CA 1.699 59.992 58.200 0.154 0.000 0.999 108 S CB -0.492 62.843 63.200 0.225 0.000 0.844 108 S HN 0.442 nan 8.310 nan 0.000 0.459 109 D N 0.961 121.430 120.400 0.115 0.000 2.178 109 D HA -0.019 4.618 4.640 -0.004 0.000 0.202 109 D C 2.029 178.351 176.300 0.037 0.000 0.974 109 D CA 0.888 54.946 54.000 0.097 0.000 0.841 109 D CB -0.169 40.683 40.800 0.087 0.000 0.953 109 D HN 0.443 nan 8.370 nan 0.000 0.478 110 K N 0.334 120.715 120.400 -0.032 0.000 2.103 110 K HA -0.003 4.314 4.320 -0.004 0.000 0.204 110 K C 2.111 178.600 176.600 -0.186 0.000 1.052 110 K CA 0.356 56.594 56.287 -0.081 0.000 0.945 110 K CB 0.175 32.638 32.500 -0.062 0.000 0.722 110 K HN 0.022 nan 8.250 nan 0.000 0.443 111 V N 0.452 120.144 119.914 -0.371 0.000 2.346 111 V HA -0.159 3.958 4.120 -0.004 0.000 0.244 111 V C 1.763 177.593 176.094 -0.440 0.000 1.037 111 V CA 1.582 63.536 62.300 -0.576 0.000 1.029 111 V CB -0.363 30.838 31.823 -1.037 0.000 0.663 111 V HN 0.127 nan 8.190 nan 0.000 0.454 112 F N 0.378 120.267 119.950 -0.102 0.000 2.710 112 F HA 0.231 4.755 4.527 -0.004 0.000 0.298 112 F C 2.243 178.053 175.800 0.016 0.000 1.137 112 F CA 0.640 58.638 58.000 -0.003 0.000 1.444 112 F CB -0.716 38.278 39.000 -0.011 0.000 1.111 112 F HN 0.058 nan 8.300 nan 0.000 0.580 113 A N -0.307 122.580 122.820 0.112 0.000 1.933 113 A HA -0.161 4.157 4.320 -0.004 0.000 0.218 113 A C 2.271 179.878 177.584 0.038 0.000 1.175 113 A CA 2.349 54.424 52.037 0.063 0.000 0.628 113 A CB -1.116 17.904 19.000 0.033 0.000 0.814 113 A HN 0.301 nan 8.150 nan 0.000 0.444 114 T N -1.489 113.075 114.554 0.018 0.000 2.851 114 T HA 0.006 4.353 4.350 -0.004 0.000 0.262 114 T C 1.587 176.316 174.700 0.047 0.000 1.043 114 T CA 1.198 63.306 62.100 0.014 0.000 1.140 114 T CB -0.301 68.563 68.868 -0.008 0.000 0.872 114 T HN 0.392 nan 8.240 nan 0.000 0.446 115 F N 1.762 121.658 119.950 -0.090 0.000 2.146 115 F HA 0.295 4.819 4.527 -0.005 0.000 0.298 115 F C 1.441 177.231 175.800 -0.016 0.000 1.096 115 F CA 1.046 59.004 58.000 -0.070 0.000 1.275 115 F CB -0.440 38.491 39.000 -0.115 0.000 1.008 115 F HN 0.343 nan 8.300 nan 0.000 0.480 116 G N 0.576 109.426 108.800 0.084 0.000 2.777 116 G HA2 -0.207 3.750 3.960 -0.004 0.000 0.686 116 G HA3 -0.207 3.750 3.960 -0.004 0.000 0.686 116 G C 0.083 174.997 174.900 0.022 0.000 1.177 116 G CA -0.093 45.002 45.100 -0.008 0.000 0.775 116 G HN 0.374 nan 8.290 nan 0.000 0.613 117 D N 1.087 121.488 120.400 0.002 0.000 2.194 117 D HA -0.055 4.582 4.640 -0.004 0.000 0.204 117 D C 1.945 178.206 176.300 -0.065 0.000 0.964 117 D CA 1.312 55.297 54.000 -0.025 0.000 0.846 117 D CB -0.032 40.752 40.800 -0.027 0.000 0.962 117 D HN 0.441 nan 8.370 nan 0.000 0.490 118 K N 0.761 121.120 120.400 -0.068 0.000 2.057 118 K HA -0.093 4.224 4.320 -0.004 0.000 0.206 118 K C 2.298 178.840 176.600 -0.098 0.000 1.050 118 K CA 0.612 56.855 56.287 -0.073 0.000 0.935 118 K CB -0.350 32.111 32.500 -0.065 0.000 0.715 118 K HN 0.220 nan 8.250 nan 0.000 0.439 119 R N 0.921 121.334 120.500 -0.145 0.000 2.120 119 R HA -0.082 4.256 4.340 -0.004 0.000 0.234 119 R C 1.914 178.170 176.300 -0.073 0.000 1.123 119 R CA 1.538 57.511 56.100 -0.211 0.000 0.975 119 R CB -0.091 29.910 30.300 -0.497 0.000 0.866 119 R HN 0.133 nan 8.270 nan 0.000 0.446 120 T N -0.153 114.391 114.554 -0.017 0.000 2.777 120 T HA -0.092 4.255 4.350 -0.004 0.000 0.266 120 T C 1.661 176.028 174.700 -0.555 0.000 1.040 120 T CA 1.839 63.851 62.100 -0.147 0.000 1.141 120 T CB -0.274 68.480 68.868 -0.190 0.000 0.868 120 T HN 0.348 nan 8.240 nan 0.000 0.444 121 T N 1.611 115.987 114.554 -0.297 0.000 2.720 121 T HA -0.116 4.231 4.350 -0.004 0.000 0.268 121 T C 2.019 176.690 174.700 -0.048 0.000 1.037 121 T CA 1.216 63.230 62.100 -0.142 0.000 1.144 121 T CB -0.162 68.674 68.868 -0.053 0.000 0.864 121 T HN 0.335 nan 8.240 nan 0.000 0.444 122 R N 0.344 120.816 120.500 -0.047 0.000 2.075 122 R HA -0.015 4.323 4.340 -0.004 0.000 0.232 122 R C 2.419 178.750 176.300 0.050 0.000 1.126 122 R CA 1.069 57.171 56.100 0.003 0.000 0.963 122 R CB -0.462 29.829 30.300 -0.015 0.000 0.858 122 R HN 0.302 nan 8.270 nan 0.000 0.435 123 L N 0.308 121.566 121.223 0.059 0.000 2.046 123 L HA -0.130 4.208 4.340 -0.004 0.000 0.208 123 L C 1.842 178.851 176.870 0.231 0.000 1.077 123 L CA 1.665 56.587 54.840 0.138 0.000 0.747 123 L CB -0.468 41.704 42.059 0.188 0.000 0.896 123 L HN 0.114 nan 8.230 nan 0.000 0.432 124 F N 0.092 120.082 119.950 0.066 0.000 2.134 124 F HA -0.085 4.444 4.527 0.002 0.000 0.299 124 F C 2.611 178.418 175.800 0.012 0.000 1.097 124 F CA 0.750 58.764 58.000 0.023 0.000 1.264 124 F CB -1.726 37.277 39.000 0.004 0.000 1.001 124 F HN 0.222 nan 8.300 nan 0.000 0.479 125 A N -0.056 122.891 122.820 0.212 0.000 1.898 125 A HA -0.161 4.156 4.320 -0.004 0.000 0.216 125 A C 2.005 179.640 177.584 0.084 0.000 1.181 125 A CA 1.883 53.988 52.037 0.114 0.000 0.620 125 A CB -0.761 18.286 19.000 0.078 0.000 0.819 125 A HN 0.242 nan 8.150 nan 0.000 0.442 126 D N 0.027 120.481 120.400 0.090 0.000 2.144 126 D HA -0.077 4.560 4.640 -0.004 0.000 0.200 126 D C 1.945 178.284 176.300 0.066 0.000 0.978 126 D CA 0.918 54.958 54.000 0.068 0.000 0.833 126 D CB -0.282 40.559 40.800 0.067 0.000 0.961 126 D HN 0.447 nan 8.370 nan 0.000 0.470 127 L N 0.718 121.994 121.223 0.089 0.000 2.056 127 L HA -0.147 4.190 4.340 -0.004 0.000 0.207 127 L C 1.962 178.852 176.870 0.034 0.000 1.078 127 L CA 0.917 55.796 54.840 0.065 0.000 0.749 127 L CB -0.267 41.843 42.059 0.084 0.000 0.901 127 L HN -0.102 nan 8.230 nan 0.000 0.433 128 D N 0.384 120.807 120.400 0.038 0.000 2.104 128 D HA -0.191 4.447 4.640 -0.004 0.000 0.194 128 D C 2.216 178.523 176.300 0.011 0.000 0.994 128 D CA 1.645 55.651 54.000 0.010 0.000 0.830 128 D CB -0.081 40.728 40.800 0.014 0.000 0.959 128 D HN 0.323 nan 8.370 nan 0.000 0.452 129 A N 0.354 123.187 122.820 0.022 0.000 1.898 129 A HA -0.088 4.229 4.320 -0.004 0.000 0.216 129 A C 2.410 180.002 177.584 0.014 0.000 1.181 129 A CA 0.842 52.889 52.037 0.017 0.000 0.620 129 A CB -0.767 18.246 19.000 0.022 0.000 0.819 129 A HN 0.190 nan 8.150 nan 0.000 0.442 130 L N -0.644 120.590 121.223 0.018 0.000 2.017 130 L HA -0.209 4.128 4.340 -0.004 0.000 0.208 130 L C 3.133 180.008 176.870 0.008 0.000 1.073 130 L CA 1.194 56.043 54.840 0.015 0.000 0.745 130 L CB -0.554 41.516 42.059 0.019 0.000 0.894 130 L HN 0.430 nan 8.230 nan 0.000 0.432 131 A N 0.124 122.946 122.820 0.004 0.000 1.908 131 A HA -0.300 4.018 4.320 -0.004 0.000 0.218 131 A C 2.158 179.739 177.584 -0.004 0.000 1.181 131 A CA 2.076 54.111 52.037 -0.003 0.000 0.627 131 A CB -0.612 18.380 19.000 -0.013 0.000 0.818 131 A HN 0.497 nan 8.150 nan 0.000 0.445 132 E N 0.202 120.400 120.200 -0.004 0.000 2.049 132 E HA -0.110 4.237 4.350 -0.004 0.000 0.198 132 E C 0.901 177.501 176.600 -0.000 0.000 1.007 132 E CA 1.465 57.864 56.400 -0.003 0.000 0.809 132 E CB -0.711 28.988 29.700 -0.002 0.000 0.749 132 E HN 0.308 nan 8.360 nan 0.000 0.450 136 K N 1.436 121.837 120.400 0.000 0.000 2.057 136 K HA -0.042 4.275 4.320 -0.004 0.000 0.207 136 K C 1.754 178.355 176.600 0.002 0.000 1.049 136 K CA 1.993 58.280 56.287 0.001 0.000 0.931 136 K CB 0.042 32.543 32.500 0.001 0.000 0.714 136 K HN -0.011 nan 8.250 nan 0.000 0.440 137 T N 1.523 116.078 114.554 0.002 0.000 2.812 137 T HA -0.044 4.304 4.350 -0.004 0.000 0.264 137 T C 1.871 176.573 174.700 0.003 0.000 1.042 137 T CA 1.300 63.402 62.100 0.003 0.000 1.140 137 T CB -0.110 68.760 68.868 0.003 0.000 0.870 137 T HN 0.182 nan 8.240 nan 0.000 0.445 138 I N 1.128 121.699 120.570 0.003 0.000 2.226 138 I HA -0.175 3.992 4.170 -0.004 0.000 0.245 138 I C 2.705 178.824 176.117 0.003 0.000 1.100 138 I CA 0.875 62.177 61.300 0.003 0.000 1.374 138 I CB -0.359 37.643 38.000 0.003 0.000 1.057 138 I HN 0.169 nan 8.210 nan 0.000 0.413 139 S N 0.300 116.002 115.700 0.003 0.000 2.359 139 S HA -0.222 4.245 4.470 -0.004 0.000 0.224 139 S C 1.898 176.500 174.600 0.003 0.000 1.035 139 S CA 1.498 59.699 58.200 0.003 0.000 1.018 139 S CB -0.275 62.926 63.200 0.002 0.000 0.876 139 S HN 0.456 nan 8.310 nan 0.000 0.448 140 E N 1.214 121.415 120.200 0.003 0.000 2.085 140 E HA -0.124 4.224 4.350 -0.004 0.000 0.194 140 E C 1.555 178.157 176.600 0.003 0.000 0.994 140 E CA 1.115 57.516 56.400 0.003 0.000 0.801 140 E CB -0.199 29.503 29.700 0.002 0.000 0.743 140 E HN 0.337 nan 8.360 nan 0.000 0.453 141 N N 0.923 119.625 118.700 0.003 0.000 2.585 141 N HA -0.053 4.684 4.740 -0.004 0.000 0.188 141 N C 0.116 175.628 175.510 0.003 0.000 1.102 141 N CA 0.800 53.852 53.050 0.003 0.000 0.920 141 N CB 0.074 38.563 38.487 0.003 0.000 0.963 141 N HN 0.150 nan 8.380 nan 0.000 0.447 142 K N 0.000 120.402 120.400 0.003 0.000 2.780 142 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 142 K CA 0.000 56.289 56.287 0.003 0.000 0.838 142 K CB 0.000 32.502 32.500 0.004 0.000 1.064 142 K HN 0.000 nan 8.250 nan 0.000 0.543