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 3h02_1_E DATA FIRST_RESID 5 DATA SEQUENCE DETXLYAPVE WHDCSEGYTD IRYEKSTDGI AKITINRPQV RNAFRPLTVK DATA SEQUENCE EXIQALADAR YDDNVGVIIL TGEGDKAFCA GGDXXXXXXX XXXXXXXXXX DATA SEQUENCE HLNVLDFQRQ IRTCPKPVVA XVAGYSIGGG HVLHXXCDLT IAAENAIFGQ DATA SEQUENCE TGPKVGSFDG GWGASYXARI VGQKKAREIW FLCRQYDAQQ ALDXGLVNTV DATA SEQUENCE VPLADLEKET VRWCREXLQN SPXALRCLKA ALNADCDGQA GLQELAGNAT DATA SEQUENCE XLFYXTEEGQ EGRNAFNQKR QPDFSKFKRN P 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 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.274 176.300 -0.043 0.000 2.045 5 D CA 0.000 53.981 54.000 -0.031 0.000 0.868 5 D CB 0.000 40.776 40.800 -0.039 0.000 0.688 6 E N 0.370 120.560 120.200 -0.017 0.000 2.150 6 E HA -0.049 4.301 4.350 0.000 0.000 0.193 6 E C 0.283 176.914 176.600 0.051 0.000 0.985 6 E CA 1.004 57.403 56.400 -0.002 0.000 0.814 6 E CB 0.126 29.879 29.700 0.088 0.000 0.752 6 E HN 0.209 nan 8.360 nan 0.000 0.466 10 Y N 1.666 121.971 120.300 0.008 0.000 2.625 10 Y HA 0.561 5.111 4.550 0.000 0.000 0.285 10 Y C 1.209 177.106 175.900 -0.005 0.000 1.168 10 Y CA -0.410 57.696 58.100 0.011 0.000 1.250 10 Y CB -0.112 38.358 38.460 0.017 0.000 1.130 10 Y HN 0.092 nan 8.280 nan 0.000 0.526 11 A N 1.768 124.635 122.820 0.078 0.000 2.406 11 A HA 0.362 4.682 4.320 0.000 0.000 0.243 11 A C -1.876 175.715 177.584 0.012 0.000 1.082 11 A CA -1.122 50.935 52.037 0.033 0.000 0.786 11 A CB -0.314 18.681 19.000 -0.008 0.000 1.029 11 A HN 0.086 nan 8.150 nan 0.000 0.495 12 P HA 0.231 nan 4.420 nan 0.000 0.270 12 P C -0.643 176.588 177.300 -0.114 0.000 1.223 12 P CA -0.076 63.001 63.100 -0.038 0.000 0.785 12 P CB 0.809 32.488 31.700 -0.036 0.000 0.923 13 V N 1.538 121.340 119.914 -0.187 0.000 2.417 13 V HA 0.283 4.403 4.120 0.000 0.000 0.291 13 V C -0.119 175.678 176.094 -0.495 0.000 1.024 13 V CA -0.737 61.322 62.300 -0.402 0.000 0.861 13 V CB 1.086 32.562 31.823 -0.580 0.000 0.985 13 V HN 0.704 nan 8.190 nan 0.000 0.436 14 E N 6.085 125.995 120.200 -0.483 0.000 2.109 14 E HA 0.313 4.663 4.350 0.000 0.000 0.278 14 E C -1.405 174.859 176.600 -0.560 0.000 0.954 14 E CA -0.683 55.459 56.400 -0.430 0.000 0.779 14 E CB 0.858 30.364 29.700 -0.324 0.000 1.093 14 E HN 0.685 nan 8.360 nan 0.000 0.401 15 W N 2.959 124.118 121.300 -0.236 0.000 2.351 15 W HA 0.239 4.899 4.660 0.000 0.000 0.311 15 W C 0.336 176.674 176.519 -0.302 0.000 1.168 15 W CA -0.703 56.523 57.345 -0.200 0.000 1.200 15 W CB 0.998 30.401 29.460 -0.096 0.000 1.221 15 W HN 0.466 nan 8.180 nan 0.000 0.519 16 H N 2.170 121.374 119.070 0.223 0.000 2.476 16 H HA 0.084 4.640 4.556 0.000 0.000 0.328 16 H C -0.779 174.596 175.328 0.079 0.000 1.073 16 H CA -0.847 55.267 56.048 0.110 0.000 1.229 16 H CB 1.425 31.221 29.762 0.056 0.000 1.432 16 H HN 0.353 nan 8.280 nan 0.000 0.477 17 D N 2.025 122.525 120.400 0.167 0.000 2.383 17 D HA 0.053 4.693 4.640 0.000 0.000 0.252 17 D C -0.111 176.236 176.300 0.078 0.000 1.166 17 D CA -0.063 53.992 54.000 0.093 0.000 0.879 17 D CB 0.484 41.334 40.800 0.083 0.000 1.164 17 D HN 0.401 nan 8.370 nan 0.000 0.462 18 C N 2.904 122.232 119.300 0.047 0.000 2.969 18 C HA 0.230 4.690 4.460 0.000 0.000 0.260 18 C C 1.567 176.730 174.990 0.290 0.000 1.618 18 C CA -0.472 58.610 59.018 0.106 0.000 1.774 18 C CB -1.003 26.720 27.740 -0.029 0.000 3.063 18 C HN 0.594 nan 8.230 nan 0.000 0.506 19 S N 0.683 116.527 115.700 0.241 0.000 2.603 19 S HA -0.035 4.436 4.470 0.000 0.000 0.220 19 S C 0.642 175.414 174.600 0.285 0.000 0.967 19 S CA 0.345 58.751 58.200 0.344 0.000 0.920 19 S CB -0.206 63.108 63.200 0.189 0.000 0.773 19 S HN 0.755 nan 8.310 nan 0.000 0.529 20 E N 1.342 121.636 120.200 0.157 0.000 2.585 20 E HA 0.270 4.621 4.350 0.000 0.000 0.252 20 E C 1.193 177.741 176.600 -0.087 0.000 0.981 20 E CA 0.976 57.402 56.400 0.044 0.000 0.943 20 E CB -0.421 29.296 29.700 0.028 0.000 0.923 20 E HN 0.256 nan 8.360 nan 0.000 0.486 21 G N 3.316 112.054 108.800 -0.103 0.000 2.217 21 G HA2 -0.294 3.666 3.960 0.000 0.000 0.246 21 G HA3 -0.294 3.666 3.960 0.000 0.000 0.246 21 G C -0.342 174.402 174.900 -0.259 0.000 0.990 21 G CA 0.201 45.170 45.100 -0.218 0.000 0.627 21 G HN 0.465 nan 8.290 nan 0.000 0.522 22 Y N 1.118 121.421 120.300 0.005 0.000 2.308 22 Y HA 0.570 5.120 4.550 0.000 0.000 0.329 22 Y C 1.826 177.718 175.900 -0.013 0.000 1.111 22 Y CA 0.570 58.663 58.100 -0.011 0.000 1.179 22 Y CB 1.713 40.168 38.460 -0.008 0.000 1.201 22 Y HN 0.034 nan 8.280 nan 0.000 0.483 23 T N 0.006 114.645 114.554 0.143 0.000 3.046 23 T HA -0.027 4.323 4.350 0.000 0.000 0.242 23 T C 0.568 175.297 174.700 0.049 0.000 1.018 23 T CA 0.795 62.937 62.100 0.069 0.000 1.131 23 T CB 0.080 68.970 68.868 0.038 0.000 0.904 23 T HN 0.514 nan 8.240 nan 0.000 0.459 24 D N 0.948 121.372 120.400 0.040 0.000 2.389 24 D HA 0.272 4.912 4.640 0.000 0.000 0.206 24 D C 0.602 176.879 176.300 -0.039 0.000 1.055 24 D CA 0.067 54.065 54.000 -0.003 0.000 0.856 24 D CB 0.442 41.232 40.800 -0.016 0.000 0.957 24 D HN 0.543 nan 8.370 nan 0.000 0.509 25 I N -3.043 117.496 120.570 -0.050 0.000 3.145 25 I HA 0.566 4.736 4.170 0.000 0.000 0.313 25 I C -0.805 175.264 176.117 -0.080 0.000 1.122 25 I CA -1.201 60.026 61.300 -0.121 0.000 0.987 25 I CB 2.425 40.265 38.000 -0.267 0.000 1.236 25 I HN -0.455 nan 8.210 nan 0.000 0.453 26 R N 1.675 122.123 120.500 -0.088 0.000 2.668 26 R HA 0.546 4.886 4.340 0.000 0.000 0.279 26 R C -1.837 174.451 176.300 -0.020 0.000 0.976 26 R CA -0.841 55.239 56.100 -0.033 0.000 0.978 26 R CB 2.109 32.375 30.300 -0.056 0.000 1.133 26 R HN 0.675 nan 8.270 nan 0.000 0.484 27 Y N 1.119 121.342 120.300 -0.128 0.000 2.332 27 Y HA 0.325 4.875 4.550 0.000 0.000 0.325 27 Y C -1.333 174.551 175.900 -0.026 0.000 1.054 27 Y CA -0.777 57.247 58.100 -0.127 0.000 1.119 27 Y CB 1.565 39.916 38.460 -0.180 0.000 1.168 27 Y HN 0.619 nan 8.280 nan 0.000 0.439 28 E N 4.599 124.612 120.200 -0.313 0.000 2.343 28 E HA 0.575 4.925 4.350 0.000 0.000 0.270 28 E C -1.471 175.059 176.600 -0.116 0.000 0.895 28 E CA -1.291 54.979 56.400 -0.216 0.000 0.767 28 E CB 2.704 32.288 29.700 -0.193 0.000 1.248 28 E HN 0.463 nan 8.360 nan 0.000 0.440 29 K N 0.792 121.267 120.400 0.125 0.000 2.422 29 K HA 0.420 4.741 4.320 0.000 0.000 0.251 29 K C -0.888 175.923 176.600 0.353 0.000 0.933 29 K CA -0.769 55.657 56.287 0.231 0.000 0.798 29 K CB 2.120 34.651 32.500 0.051 0.000 1.238 29 K HN 0.563 nan 8.250 nan 0.000 0.428 30 S N -0.459 115.369 115.700 0.214 0.000 2.654 30 S HA 0.127 4.597 4.470 0.000 0.000 0.283 30 S C 1.214 175.833 174.600 0.031 0.000 1.180 30 S CA -0.382 57.760 58.200 -0.098 0.000 1.021 30 S CB 1.290 64.200 63.200 -0.482 0.000 1.018 30 S HN 0.711 nan 8.310 nan 0.000 0.532 31 T N -1.478 113.100 114.554 0.040 0.000 2.962 31 T HA -0.105 4.245 4.350 0.000 0.000 0.270 31 T C 0.924 175.625 174.700 0.001 0.000 1.088 31 T CA 1.171 63.306 62.100 0.059 0.000 1.127 31 T CB -0.775 68.143 68.868 0.083 0.000 0.883 31 T HN 0.790 nan 8.240 nan 0.000 0.493 32 D N 1.184 121.559 120.400 -0.043 0.000 2.349 32 D HA 0.228 4.868 4.640 0.000 0.000 0.224 32 D C 1.476 177.767 176.300 -0.014 0.000 1.029 32 D CA 0.503 54.481 54.000 -0.037 0.000 0.879 32 D CB -0.717 40.045 40.800 -0.063 0.000 0.906 32 D HN 0.650 nan 8.370 nan 0.000 0.528 33 G N 0.246 109.049 108.800 0.006 0.000 2.145 33 G HA2 -0.175 3.785 3.960 0.000 0.000 0.176 33 G HA3 -0.175 3.785 3.960 0.000 0.000 0.176 33 G C -0.170 174.774 174.900 0.072 0.000 1.013 33 G CA -0.214 44.908 45.100 0.038 0.000 0.689 33 G HN 0.367 nan 8.290 nan 0.000 0.506 34 I N 1.160 121.787 120.570 0.095 0.000 2.354 34 I HA 0.645 4.815 4.170 0.000 0.000 0.292 34 I C 0.614 176.921 176.117 0.316 0.000 0.989 34 I CA -0.718 60.701 61.300 0.199 0.000 1.188 34 I CB 1.908 40.055 38.000 0.245 0.000 1.342 34 I HN 0.264 nan 8.210 nan 0.000 0.457 35 A N 6.996 129.966 122.820 0.250 0.000 2.276 35 A HA 0.550 4.870 4.320 0.000 0.000 0.316 35 A C -0.455 177.239 177.584 0.183 0.000 1.229 35 A CA -0.583 51.579 52.037 0.208 0.000 0.851 35 A CB 0.850 19.987 19.000 0.229 0.000 1.165 35 A HN 0.719 nan 8.150 nan 0.000 0.513 36 K N 3.269 123.691 120.400 0.036 0.000 2.323 36 K HA 0.631 4.952 4.320 0.000 0.000 0.259 36 K C -1.561 175.041 176.600 0.003 0.000 0.947 36 K CA -0.420 55.810 56.287 -0.094 0.000 0.819 36 K CB 0.993 33.167 32.500 -0.543 0.000 1.109 36 K HN 0.710 nan 8.250 nan 0.000 0.429 37 I N 3.320 123.913 120.570 0.038 0.000 2.362 37 I HA 0.206 4.376 4.170 0.000 0.000 0.289 37 I C -0.471 175.600 176.117 -0.077 0.000 0.994 37 I CA -0.582 60.725 61.300 0.011 0.000 1.158 37 I CB 2.061 40.055 38.000 -0.009 0.000 1.315 37 I HN 0.472 nan 8.210 nan 0.000 0.451 38 T N 6.864 121.348 114.554 -0.117 0.000 2.786 38 T HA 0.515 4.865 4.350 0.000 0.000 0.283 38 T C 0.087 174.702 174.700 -0.142 0.000 0.992 38 T CA -0.413 61.607 62.100 -0.133 0.000 0.954 38 T CB 1.186 69.972 68.868 -0.136 0.000 0.934 38 T HN 0.270 nan 8.240 nan 0.000 0.440 39 I N 3.794 124.268 120.570 -0.160 0.000 2.517 39 I HA 0.122 4.293 4.170 0.000 0.000 0.285 39 I C 0.631 176.688 176.117 -0.100 0.000 1.106 39 I CA -0.149 61.067 61.300 -0.141 0.000 1.402 39 I CB 0.335 38.240 38.000 -0.158 0.000 1.399 39 I HN 0.495 nan 8.210 nan 0.000 0.535 40 N N 7.326 125.980 118.700 -0.076 0.000 3.112 40 N HA 0.273 5.013 4.740 0.000 0.000 0.270 40 N C -0.662 174.828 175.510 -0.034 0.000 1.385 40 N CA -0.377 52.643 53.050 -0.050 0.000 0.986 40 N CB 0.209 38.671 38.487 -0.041 0.000 1.261 40 N HN 0.446 nan 8.380 nan 0.000 0.495 41 R N 1.397 121.877 120.500 -0.033 0.000 2.638 41 R HA 0.215 4.555 4.340 0.000 0.000 0.269 41 R C -1.932 174.355 176.300 -0.021 0.000 1.393 41 R CA -1.022 55.063 56.100 -0.024 0.000 1.531 41 R CB 1.173 31.459 30.300 -0.023 0.000 1.327 41 R HN 0.251 nan 8.270 nan 0.000 0.709 42 P HA -0.235 nan 4.420 nan 0.000 0.222 42 P C 1.179 178.475 177.300 -0.006 0.000 1.147 42 P CA 1.171 64.266 63.100 -0.009 0.000 0.790 42 P CB 0.348 32.045 31.700 -0.006 0.000 0.780 43 Q N 0.970 120.764 119.800 -0.010 0.000 2.364 43 Q HA -0.053 4.287 4.340 0.000 0.000 0.209 43 Q C 1.281 177.270 176.000 -0.018 0.000 0.977 43 Q CA 1.600 57.397 55.803 -0.011 0.000 0.885 43 Q CB -1.258 27.474 28.738 -0.010 0.000 0.941 43 Q HN 0.305 nan 8.270 nan 0.000 0.464 44 V N -2.471 117.429 119.914 -0.023 0.000 2.940 44 V HA 0.448 4.568 4.120 0.000 0.000 0.366 44 V C 0.045 176.115 176.094 -0.041 0.000 1.353 44 V CA -0.745 61.533 62.300 -0.036 0.000 1.232 44 V CB -0.019 31.780 31.823 -0.041 0.000 1.278 44 V HN 0.070 nan 8.190 nan 0.000 0.546 45 R N 1.725 122.212 120.500 -0.023 0.000 3.516 45 R HA -0.221 4.119 4.340 0.000 0.000 0.271 45 R C 0.403 176.700 176.300 -0.004 0.000 1.098 45 R CA 0.937 57.035 56.100 -0.003 0.000 0.732 45 R CB -2.411 27.871 30.300 -0.030 0.000 1.152 45 R HN 0.899 nan 8.270 nan 0.000 0.455 46 N N -2.860 115.828 118.700 -0.019 0.000 2.735 46 N HA -0.209 4.531 4.740 0.000 0.000 0.248 46 N C 0.221 175.711 175.510 -0.033 0.000 1.083 46 N CA 1.325 54.357 53.050 -0.031 0.000 0.703 46 N CB -1.030 37.430 38.487 -0.045 0.000 1.005 46 N HN 0.653 nan 8.380 nan 0.000 0.550 47 A N 0.127 122.910 122.820 -0.062 0.000 2.425 47 A HA 0.469 4.789 4.320 0.000 0.000 0.242 47 A C 0.483 178.010 177.584 -0.095 0.000 1.077 47 A CA -0.166 51.785 52.037 -0.142 0.000 0.781 47 A CB 0.082 18.979 19.000 -0.172 0.000 1.020 47 A HN 0.332 nan 8.150 nan 0.000 0.494 48 F N 0.021 119.945 119.950 -0.043 0.000 2.458 48 F HA 0.807 5.334 4.527 0.000 0.000 0.330 48 F C 0.341 176.090 175.800 -0.086 0.000 1.082 48 F CA -1.206 56.745 58.000 -0.080 0.000 0.995 48 F CB 1.168 40.106 39.000 -0.104 0.000 1.170 48 F HN 0.787 nan 8.300 nan 0.000 0.478 49 R N 1.401 121.991 120.500 0.149 0.000 2.939 49 R HA 0.617 4.957 4.340 0.000 0.000 0.254 49 R C -2.646 173.688 176.300 0.057 0.000 1.123 49 R CA -1.936 54.200 56.100 0.060 0.000 1.020 49 R CB 0.579 30.897 30.300 0.030 0.000 1.206 49 R HN 0.254 nan 8.270 nan 0.000 0.491 50 P HA -0.201 nan 4.420 nan 0.000 0.216 50 P C 1.394 178.676 177.300 -0.031 0.000 1.150 50 P CA 0.949 64.033 63.100 -0.025 0.000 0.843 50 P CB 0.078 31.776 31.700 -0.003 0.000 0.787 51 L N -0.699 120.517 121.223 -0.013 0.000 2.046 51 L HA -0.137 4.204 4.340 0.000 0.000 0.208 51 L C 1.940 178.783 176.870 -0.045 0.000 1.077 51 L CA 2.248 57.076 54.840 -0.020 0.000 0.747 51 L CB -1.722 40.336 42.059 -0.003 0.000 0.896 51 L HN -0.037 nan 8.230 nan 0.000 0.432 52 T N -1.076 113.453 114.554 -0.041 0.000 2.684 52 T HA -0.195 4.156 4.350 0.000 0.000 0.267 52 T C 1.972 176.543 174.700 -0.216 0.000 1.036 52 T CA 1.769 63.817 62.100 -0.086 0.000 1.148 52 T CB -0.679 68.182 68.868 -0.011 0.000 0.863 52 T HN 0.236 nan 8.240 nan 0.000 0.436 53 V N 1.728 121.503 119.914 -0.231 0.000 2.295 53 V HA -0.201 3.919 4.120 0.000 0.000 0.246 53 V C 2.485 178.379 176.094 -0.333 0.000 1.049 53 V CA 1.616 63.679 62.300 -0.395 0.000 1.024 53 V CB -0.578 31.055 31.823 -0.317 0.000 0.648 53 V HN 0.492 nan 8.190 nan 0.000 0.447 54 K N 0.017 120.311 120.400 -0.176 0.000 2.063 54 K HA -0.142 4.179 4.320 0.000 0.000 0.208 54 K C 1.085 177.620 176.600 -0.107 0.000 1.048 54 K CA 1.091 57.312 56.287 -0.111 0.000 0.928 54 K CB -0.151 32.317 32.500 -0.052 0.000 0.713 54 K HN 0.605 nan 8.250 nan 0.000 0.442 58 Q N 2.264 122.032 119.800 -0.055 0.000 2.084 58 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 58 Q C 2.136 178.098 176.000 -0.064 0.000 0.978 58 Q CA 2.394 58.197 55.803 0.001 0.000 0.844 58 Q CB 0.064 28.854 28.738 0.086 0.000 0.898 58 Q HN 0.572 nan 8.270 nan 0.000 0.426 59 A N 0.656 123.319 122.820 -0.262 0.000 1.902 59 A HA -0.167 4.153 4.320 0.000 0.000 0.217 59 A C 1.966 179.282 177.584 -0.446 0.000 1.181 59 A CA 1.279 52.892 52.037 -0.706 0.000 0.623 59 A CB -0.691 17.610 19.000 -1.164 0.000 0.818 59 A HN 0.483 nan 8.150 nan 0.000 0.443 60 L N -0.269 120.854 121.223 -0.167 0.000 2.056 60 L HA -0.012 4.328 4.340 0.000 0.000 0.207 60 L C 2.666 179.575 176.870 0.064 0.000 1.078 60 L CA 2.052 56.901 54.840 0.016 0.000 0.749 60 L CB -0.830 41.324 42.059 0.158 0.000 0.901 60 L HN 0.340 nan 8.230 nan 0.000 0.433 61 A N -0.901 121.965 122.820 0.076 0.000 1.902 61 A HA -0.274 4.046 4.320 0.000 0.000 0.217 61 A C 2.184 179.904 177.584 0.226 0.000 1.181 61 A CA 1.871 54.006 52.037 0.163 0.000 0.623 61 A CB -0.926 18.153 19.000 0.133 0.000 0.818 61 A HN 0.634 nan 8.150 nan 0.000 0.443 62 D N 0.198 120.682 120.400 0.140 0.000 2.097 62 D HA -0.103 4.537 4.640 0.000 0.000 0.195 62 D C 2.103 178.565 176.300 0.270 0.000 0.989 62 D CA 1.506 55.631 54.000 0.209 0.000 0.827 62 D CB -0.170 40.758 40.800 0.212 0.000 0.966 62 D HN 0.317 nan 8.370 nan 0.000 0.456 63 A N 1.382 124.360 122.820 0.264 0.000 1.940 63 A HA -0.198 4.123 4.320 0.000 0.000 0.219 63 A C 2.374 180.052 177.584 0.156 0.000 1.176 63 A CA 1.700 53.898 52.037 0.268 0.000 0.631 63 A CB -0.690 18.472 19.000 0.271 0.000 0.814 63 A HN 0.309 nan 8.150 nan 0.000 0.446 64 R N -1.814 118.756 120.500 0.118 0.000 2.073 64 R HA -0.151 4.189 4.340 0.000 0.000 0.234 64 R C 1.441 177.690 176.300 -0.086 0.000 1.134 64 R CA 1.832 57.928 56.100 -0.006 0.000 0.952 64 R CB -0.379 29.894 30.300 -0.046 0.000 0.850 64 R HN 0.557 nan 8.270 nan 0.000 0.433 65 Y N 0.401 120.739 120.300 0.063 0.000 2.529 65 Y HA 0.060 4.610 4.550 0.000 0.000 0.290 65 Y C 0.118 176.054 175.900 0.060 0.000 1.177 65 Y CA -0.016 58.116 58.100 0.053 0.000 1.305 65 Y CB 0.192 38.680 38.460 0.047 0.000 1.047 65 Y HN 0.048 nan 8.280 nan 0.000 0.522 66 D N 0.694 121.197 120.400 0.173 0.000 2.365 66 D HA -0.035 4.605 4.640 0.000 0.000 0.237 66 D C 0.843 177.192 176.300 0.083 0.000 1.190 66 D CA 0.112 54.193 54.000 0.134 0.000 0.867 66 D CB 0.651 41.538 40.800 0.147 0.000 1.050 66 D HN 0.175 nan 8.370 nan 0.000 0.491 67 D N 3.070 123.511 120.400 0.069 0.000 2.228 67 D HA -0.178 4.463 4.640 0.000 0.000 0.203 67 D C 0.957 177.279 176.300 0.037 0.000 0.988 67 D CA 0.981 55.006 54.000 0.042 0.000 0.864 67 D CB 0.246 41.069 40.800 0.039 0.000 0.928 67 D HN 0.363 nan 8.370 nan 0.000 0.469 68 N N -0.475 118.251 118.700 0.044 0.000 2.467 68 N HA -0.027 4.713 4.740 0.000 0.000 0.184 68 N C -0.224 175.314 175.510 0.047 0.000 1.106 68 N CA 0.120 53.193 53.050 0.038 0.000 0.892 68 N CB 0.870 39.377 38.487 0.034 0.000 0.969 68 N HN 0.094 nan 8.380 nan 0.000 0.454 69 V N 0.215 120.165 119.914 0.060 0.000 2.407 69 V HA 0.439 4.559 4.120 0.000 0.000 0.278 69 V C 1.220 177.348 176.094 0.057 0.000 1.037 69 V CA -0.368 61.976 62.300 0.073 0.000 0.900 69 V CB 1.512 33.399 31.823 0.106 0.000 0.983 69 V HN 0.178 nan 8.190 nan 0.000 0.459 70 G N 3.577 112.410 108.800 0.055 0.000 2.781 70 G HA2 0.373 4.333 3.960 0.000 0.000 0.208 70 G HA3 0.373 4.333 3.960 0.000 0.000 0.208 70 G C 0.027 174.957 174.900 0.050 0.000 1.099 70 G CA 0.214 45.339 45.100 0.041 0.000 0.776 70 G HN 0.510 nan 8.290 nan 0.000 0.532 71 V N 0.753 120.711 119.914 0.075 0.000 2.971 71 V HA 0.543 4.663 4.120 0.000 0.000 0.309 71 V C -1.245 174.920 176.094 0.117 0.000 1.130 71 V CA -0.770 61.582 62.300 0.087 0.000 0.964 71 V CB 2.337 34.216 31.823 0.093 0.000 1.029 71 V HN 0.112 nan 8.190 nan 0.000 0.427 72 I N 3.816 124.452 120.570 0.111 0.000 2.465 72 I HA 0.539 4.710 4.170 0.000 0.000 0.291 72 I C -0.725 175.466 176.117 0.124 0.000 1.014 72 I CA -0.324 61.054 61.300 0.129 0.000 1.093 72 I CB 1.929 39.996 38.000 0.111 0.000 1.267 72 I HN 0.399 nan 8.210 nan 0.000 0.431 73 I N 6.267 126.917 120.570 0.133 0.000 2.412 73 I HA 0.376 4.546 4.170 0.000 0.000 0.296 73 I C -0.857 175.322 176.117 0.103 0.000 0.987 73 I CA -0.794 60.576 61.300 0.117 0.000 1.180 73 I CB 1.850 39.918 38.000 0.113 0.000 1.340 73 I HN 0.316 nan 8.210 nan 0.000 0.455 74 L N 6.266 127.576 121.223 0.145 0.000 2.322 74 L HA 0.722 5.062 4.340 0.000 0.000 0.281 74 L C -0.336 176.673 176.870 0.231 0.000 1.014 74 L CA 0.457 55.391 54.840 0.157 0.000 0.815 74 L CB 1.717 43.911 42.059 0.224 0.000 1.247 74 L HN 0.708 nan 8.230 nan 0.000 0.421 75 T N 2.298 116.885 114.554 0.055 0.000 2.711 75 T HA 0.787 5.138 4.350 0.000 0.000 0.302 75 T C -0.941 173.663 174.700 -0.161 0.000 1.373 75 T CA -0.102 62.041 62.100 0.071 0.000 1.000 75 T CB 1.269 70.192 68.868 0.092 0.000 1.483 75 T HN 0.870 nan 8.240 nan 0.000 0.499 76 G N 0.842 109.584 108.800 -0.097 0.000 2.448 76 G HA2 0.562 4.522 3.960 0.000 0.000 0.324 76 G HA3 0.562 4.522 3.960 0.000 0.000 0.324 76 G C -0.980 173.890 174.900 -0.050 0.000 1.203 76 G CA -0.470 44.557 45.100 -0.122 0.000 0.954 76 G HN 0.707 nan 8.290 nan 0.000 0.480 77 E N 0.486 120.652 120.200 -0.057 0.000 2.415 77 E HA 0.449 4.799 4.350 0.000 0.000 0.263 77 E C 1.001 177.592 176.600 -0.016 0.000 0.995 77 E CA 1.602 57.978 56.400 -0.040 0.000 0.915 77 E CB 0.168 29.845 29.700 -0.039 0.000 0.951 77 E HN 1.516 nan 8.360 nan 0.000 0.449 78 G N 4.373 113.166 108.800 -0.011 0.000 2.760 78 G HA2 -0.232 3.728 3.960 0.000 0.000 0.246 78 G HA3 -0.232 3.728 3.960 0.000 0.000 0.246 78 G C -0.018 174.887 174.900 0.008 0.000 1.359 78 G CA -0.125 44.975 45.100 0.000 0.000 0.861 78 G HN 0.604 nan 8.290 nan 0.000 0.541 79 D N -0.221 120.183 120.400 0.007 0.000 2.360 79 D HA 0.160 4.800 4.640 0.000 0.000 0.210 79 D C 2.193 178.491 176.300 -0.004 0.000 1.047 79 D CA 0.552 54.553 54.000 0.001 0.000 0.854 79 D CB 0.337 41.134 40.800 -0.005 0.000 0.936 79 D HN 0.269 nan 8.370 nan 0.000 0.514 80 K N 0.340 120.749 120.400 0.016 0.000 2.314 80 K HA 0.346 4.666 4.320 0.000 0.000 0.198 80 K C 0.222 176.869 176.600 0.079 0.000 1.045 80 K CA 0.149 56.457 56.287 0.034 0.000 0.988 80 K CB 0.840 33.379 32.500 0.065 0.000 0.783 80 K HN 0.036 nan 8.250 nan 0.000 0.484 81 A N -0.905 121.964 122.820 0.082 0.000 2.577 81 A HA 0.446 4.766 4.320 0.000 0.000 0.297 81 A C -0.475 177.191 177.584 0.137 0.000 1.060 81 A CA -0.772 51.346 52.037 0.135 0.000 0.697 81 A CB 0.190 19.289 19.000 0.164 0.000 1.281 81 A HN 0.063 nan 8.150 nan 0.000 0.402 82 F N 1.599 121.558 119.950 0.015 0.000 2.148 82 F HA 0.429 4.956 4.527 0.000 0.000 0.285 82 F C 0.718 176.559 175.800 0.070 0.000 1.092 82 F CA 1.087 59.101 58.000 0.024 0.000 1.218 82 F CB 0.317 39.319 39.000 0.003 0.000 1.059 82 F HN 0.931 nan 8.300 nan 0.000 0.490 83 C N 0.914 120.328 119.300 0.191 0.000 3.018 83 C HA 0.638 5.098 4.460 0.000 0.000 0.413 83 C C 0.697 175.805 174.990 0.197 0.000 1.015 83 C CA -0.408 58.667 59.018 0.095 0.000 1.233 83 C CB 0.094 27.858 27.740 0.041 0.000 1.630 83 C HN 0.676 nan 8.230 nan 0.000 0.532 84 A N 3.547 126.415 122.820 0.079 0.000 2.238 84 A HA 0.627 4.947 4.320 0.000 0.000 0.208 84 A C 1.365 178.937 177.584 -0.020 0.000 1.177 84 A CA 1.433 53.484 52.037 0.024 0.000 0.804 84 A CB -0.705 18.255 19.000 -0.067 0.000 0.823 84 A HN 2.686 nan 8.150 nan 0.000 0.482 85 G N -2.067 106.704 108.800 -0.049 0.000 2.352 85 G HA2 0.377 4.337 3.960 0.000 0.000 0.324 85 G HA3 0.377 4.337 3.960 0.000 0.000 0.324 85 G C 0.215 174.675 174.900 -0.734 0.000 1.249 85 G CA -0.330 44.662 45.100 -0.179 0.000 1.053 85 G HN 1.231 nan 8.290 nan 0.000 0.492 86 G N -0.263 108.097 108.800 -0.733 0.000 2.483 86 G HA2 0.486 4.446 3.960 0.000 0.000 0.248 86 G HA3 0.486 4.446 3.960 0.000 0.000 0.248 86 G C -0.071 174.642 174.900 -0.312 0.000 1.248 86 G CA 0.980 45.605 45.100 -0.791 0.000 0.838 86 G HN 0.748 nan 8.290 nan 0.000 0.566 106 L N 1.937 123.243 121.223 0.138 0.000 2.818 106 L HA 0.213 4.553 4.340 0.000 0.000 0.243 106 L C 1.632 178.536 176.870 0.056 0.000 1.185 106 L CA 0.122 55.024 54.840 0.104 0.000 0.988 106 L CB 0.125 42.234 42.059 0.083 0.000 1.292 106 L HN 0.350 nan 8.230 nan 0.000 0.519 107 N N -0.754 117.961 118.700 0.026 0.000 2.520 107 N HA -0.137 4.604 4.740 0.000 0.000 0.185 107 N C 1.672 177.184 175.510 0.003 0.000 1.068 107 N CA 0.865 53.921 53.050 0.010 0.000 0.911 107 N CB -0.582 37.899 38.487 -0.011 0.000 0.961 107 N HN 0.222 nan 8.380 nan 0.000 0.446 108 V N 0.859 120.756 119.914 -0.029 0.000 2.594 108 V HA -0.098 4.022 4.120 0.000 0.000 0.253 108 V C 2.102 178.239 176.094 0.072 0.000 1.069 108 V CA 1.045 63.309 62.300 -0.061 0.000 1.082 108 V CB -0.426 31.272 31.823 -0.209 0.000 0.680 108 V HN 0.322 nan 8.190 nan 0.000 0.469 109 L N -0.259 121.015 121.223 0.085 0.000 2.083 109 L HA -0.181 4.159 4.340 0.000 0.000 0.209 109 L C 2.234 179.185 176.870 0.134 0.000 1.083 109 L CA 2.150 57.060 54.840 0.117 0.000 0.752 109 L CB -0.740 41.365 42.059 0.077 0.000 0.899 109 L HN 0.378 nan 8.230 nan 0.000 0.433 110 D N -0.206 120.260 120.400 0.109 0.000 2.117 110 D HA -0.228 4.412 4.640 0.000 0.000 0.197 110 D C 1.862 178.251 176.300 0.148 0.000 0.987 110 D CA 1.088 55.156 54.000 0.114 0.000 0.829 110 D CB -0.204 40.649 40.800 0.087 0.000 0.961 110 D HN 0.144 nan 8.370 nan 0.000 0.460 111 F N 1.587 121.518 119.950 -0.031 0.000 2.134 111 F HA -0.160 4.367 4.527 0.000 0.000 0.299 111 F C 2.100 177.872 175.800 -0.045 0.000 1.097 111 F CA 1.405 59.365 58.000 -0.066 0.000 1.264 111 F CB -0.415 38.501 39.000 -0.141 0.000 1.001 111 F HN -0.062 nan 8.300 nan 0.000 0.479 112 Q N -0.089 119.653 119.800 -0.096 0.000 2.061 112 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 112 Q C 2.364 178.250 176.000 -0.189 0.000 0.984 112 Q CA 2.008 57.715 55.803 -0.159 0.000 0.846 112 Q CB -0.329 28.503 28.738 0.156 0.000 0.902 112 Q HN 0.418 nan 8.270 nan 0.000 0.421 113 R N 0.426 120.978 120.500 0.088 0.000 2.105 113 R HA -0.198 4.142 4.340 0.000 0.000 0.239 113 R C 2.300 178.554 176.300 -0.076 0.000 1.135 113 R CA 1.473 57.634 56.100 0.103 0.000 0.967 113 R CB -0.226 30.209 30.300 0.225 0.000 0.861 113 R HN 0.368 nan 8.270 nan 0.000 0.442 114 Q N 0.776 120.522 119.800 -0.090 0.000 2.119 114 Q HA -0.110 4.230 4.340 0.000 0.000 0.201 114 Q C 2.052 177.926 176.000 -0.210 0.000 0.972 114 Q CA 1.190 56.936 55.803 -0.095 0.000 0.847 114 Q CB 0.061 28.807 28.738 0.014 0.000 0.903 114 Q HN 0.346 nan 8.270 nan 0.000 0.433 115 I N 0.080 120.411 120.570 -0.398 0.000 2.226 115 I HA -0.269 3.901 4.170 0.000 0.000 0.245 115 I C 2.525 178.443 176.117 -0.331 0.000 1.100 115 I CA 0.937 61.998 61.300 -0.398 0.000 1.374 115 I CB -0.201 37.479 38.000 -0.535 0.000 1.057 115 I HN 0.138 nan 8.210 nan 0.000 0.413 116 R N 1.319 121.566 120.500 -0.422 0.000 2.080 116 R HA -0.182 4.158 4.340 0.000 0.000 0.236 116 R C 2.209 178.347 176.300 -0.271 0.000 1.137 116 R CA 2.453 58.276 56.100 -0.462 0.000 0.943 116 R CB -0.986 28.914 30.300 -0.667 0.000 0.846 116 R HN 0.485 nan 8.270 nan 0.000 0.431 117 T N -2.863 111.580 114.554 -0.185 0.000 3.129 117 T HA 0.082 4.432 4.350 0.000 0.000 0.251 117 T C 0.921 175.568 174.700 -0.088 0.000 1.117 117 T CA 0.105 62.143 62.100 -0.104 0.000 1.034 117 T CB -1.006 67.833 68.868 -0.049 0.000 0.968 117 T HN 0.271 nan 8.240 nan 0.000 0.526 118 C N 4.918 124.154 119.300 -0.105 0.000 2.648 118 C HA 0.305 4.766 4.460 0.000 0.000 0.415 118 C C -0.865 174.081 174.990 -0.073 0.000 1.366 118 C CA -1.776 57.194 59.018 -0.080 0.000 1.756 118 C CB 0.440 28.133 27.740 -0.079 0.000 2.549 118 C HN 0.378 nan 8.230 nan 0.000 0.597 119 P HA 0.079 nan 4.420 nan 0.000 0.256 119 P C -0.449 176.827 177.300 -0.040 0.000 1.335 119 P CA 0.801 63.868 63.100 -0.056 0.000 0.808 119 P CB -0.169 31.492 31.700 -0.064 0.000 1.305 120 K N 0.676 121.056 120.400 -0.033 0.000 2.371 120 K HA 0.502 4.822 4.320 0.000 0.000 0.251 120 K C -2.857 173.739 176.600 -0.007 0.000 0.934 120 K CA -2.805 53.475 56.287 -0.011 0.000 0.798 120 K CB 1.515 34.018 32.500 0.005 0.000 1.204 120 K HN -0.212 nan 8.250 nan 0.000 0.427 121 P HA 0.006 nan 4.420 nan 0.000 0.266 121 P C -0.922 176.395 177.300 0.027 0.000 1.195 121 P CA -0.273 62.836 63.100 0.017 0.000 0.768 121 P CB 0.528 32.252 31.700 0.040 0.000 0.838 122 V N 4.434 124.356 119.914 0.013 0.000 2.448 122 V HA 0.324 4.445 4.120 0.000 0.000 0.295 122 V C 0.014 176.133 176.094 0.042 0.000 1.025 122 V CA -0.603 61.711 62.300 0.023 0.000 0.859 122 V CB 2.154 33.963 31.823 -0.023 0.000 0.988 122 V HN 0.204 nan 8.190 nan 0.000 0.431 123 V N 4.185 124.142 119.914 0.071 0.000 2.409 123 V HA 0.775 4.895 4.120 0.000 0.000 0.291 123 V C 0.546 176.695 176.094 0.092 0.000 1.020 123 V CA -0.388 61.954 62.300 0.070 0.000 0.848 123 V CB 1.548 33.419 31.823 0.079 0.000 0.990 123 V HN 1.020 nan 8.190 nan 0.000 0.430 127 A N 3.282 126.103 122.820 0.002 0.000 2.318 127 A HA 0.990 5.310 4.320 0.000 0.000 0.324 127 A C 0.804 178.342 177.584 -0.077 0.000 1.170 127 A CA 0.447 52.459 52.037 -0.041 0.000 0.810 127 A CB 1.295 20.293 19.000 -0.003 0.000 1.198 127 A HN 2.584 nan 8.150 nan 0.000 0.484 128 G N 0.856 109.549 108.800 -0.178 0.000 2.547 128 G HA2 -0.215 3.745 3.960 0.000 0.000 0.271 128 G HA3 -0.215 3.745 3.960 0.000 0.000 0.271 128 G C -0.234 174.454 174.900 -0.353 0.000 1.209 128 G CA 0.324 45.254 45.100 -0.283 0.000 0.959 128 G HN 1.109 nan 8.290 nan 0.000 0.563 129 Y N 0.888 121.126 120.300 -0.103 0.000 2.544 129 Y HA 0.456 5.006 4.550 0.000 0.000 0.330 129 Y C 1.184 177.064 175.900 -0.034 0.000 1.136 129 Y CA 0.942 58.979 58.100 -0.105 0.000 1.417 129 Y CB 1.386 39.823 38.460 -0.038 0.000 1.229 129 Y HN 0.621 nan 8.280 nan 0.000 0.532 130 S N 5.486 121.212 115.700 0.045 0.000 2.539 130 S HA 0.600 5.070 4.470 0.000 0.000 0.235 130 S C -1.213 173.566 174.600 0.298 0.000 1.326 130 S CA -0.578 57.746 58.200 0.206 0.000 1.183 130 S CB -0.547 62.630 63.200 -0.038 0.000 1.073 130 S HN 0.456 nan 8.310 nan 0.000 0.480 131 I N 2.916 123.662 120.570 0.292 0.000 2.785 131 I HA 0.617 4.788 4.170 0.000 0.000 0.302 131 I C 1.338 177.585 176.117 0.216 0.000 1.069 131 I CA 0.141 61.569 61.300 0.213 0.000 1.045 131 I CB 0.946 39.013 38.000 0.111 0.000 1.236 131 I HN 0.800 nan 8.210 nan 0.000 0.429 132 G N 4.013 112.914 108.800 0.168 0.000 2.622 132 G HA2 -0.313 3.648 3.960 0.000 0.000 0.307 132 G HA3 -0.313 3.648 3.960 0.000 0.000 0.307 132 G C 0.985 176.060 174.900 0.292 0.000 1.226 132 G CA 0.617 45.826 45.100 0.183 0.000 0.997 132 G HN 1.044 nan 8.290 nan 0.000 0.551 133 G N 0.340 109.325 108.800 0.309 0.000 2.450 133 G HA2 0.185 4.146 3.960 0.000 0.000 0.220 133 G HA3 0.185 4.146 3.960 0.000 0.000 0.220 133 G C 1.818 177.036 174.900 0.530 0.000 1.130 133 G CA 1.931 47.309 45.100 0.463 0.000 0.760 133 G HN 1.793 nan 8.290 nan 0.000 0.557 134 G N -0.970 108.106 108.800 0.461 0.000 2.448 134 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 134 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 134 G C 1.513 176.746 174.900 0.556 0.000 1.135 134 G CA 1.015 46.422 45.100 0.510 0.000 0.784 134 G HN 0.560 nan 8.290 nan 0.000 0.543 135 H N 0.114 119.402 119.070 0.363 0.000 2.372 135 H HA 0.024 4.581 4.556 0.001 0.000 0.301 135 H C 2.538 178.018 175.328 0.254 0.000 1.065 135 H CA 1.206 57.477 56.048 0.370 0.000 1.364 135 H CB 0.284 30.197 29.762 0.251 0.000 1.406 135 H HN 0.163 nan 8.280 nan 0.000 0.521 136 V N 1.622 121.686 119.914 0.250 0.000 2.407 136 V HA -0.259 3.861 4.120 0.000 0.000 0.248 136 V C 2.939 179.086 176.094 0.090 0.000 1.055 136 V CA 1.268 63.666 62.300 0.164 0.000 1.049 136 V CB -0.624 31.385 31.823 0.309 0.000 0.662 136 V HN 0.344 nan 8.190 nan 0.000 0.455 137 L N -0.308 121.045 121.223 0.216 0.000 2.012 137 L HA -0.130 4.210 4.340 0.000 0.000 0.210 137 L C 1.774 178.762 176.870 0.197 0.000 1.073 137 L CA 1.401 56.376 54.840 0.225 0.000 0.748 137 L CB -0.783 41.503 42.059 0.378 0.000 0.891 137 L HN 0.653 nan 8.230 nan 0.000 0.431 142 D N 0.460 120.845 120.400 -0.025 0.000 2.104 142 D HA -0.052 4.588 4.640 0.000 0.000 0.194 142 D C 0.334 176.656 176.300 0.037 0.000 0.994 142 D CA 1.604 55.609 54.000 0.008 0.000 0.830 142 D CB 0.298 41.103 40.800 0.007 0.000 0.959 142 D HN 0.438 nan 8.370 nan 0.000 0.452 143 L N -0.769 120.479 121.223 0.041 0.000 2.333 143 L HA 0.421 4.761 4.340 0.000 0.000 0.263 143 L C -0.436 176.434 176.870 0.000 0.000 1.014 143 L CA -0.588 54.275 54.840 0.039 0.000 0.820 143 L CB 2.569 44.682 42.059 0.089 0.000 1.352 143 L HN -0.344 nan 8.230 nan 0.000 0.421 144 T N 2.486 117.010 114.554 -0.051 0.000 2.881 144 T HA 0.530 4.880 4.350 0.000 0.000 0.291 144 T C -0.641 173.925 174.700 -0.223 0.000 0.990 144 T CA -0.336 61.709 62.100 -0.090 0.000 0.976 144 T CB 1.425 70.281 68.868 -0.020 0.000 0.970 144 T HN 0.159 nan 8.240 nan 0.000 0.438 145 I N 3.211 123.625 120.570 -0.260 0.000 2.312 145 I HA 0.618 4.788 4.170 0.000 0.000 0.290 145 I C 0.423 176.422 176.117 -0.197 0.000 1.008 145 I CA -0.924 60.170 61.300 -0.344 0.000 1.226 145 I CB 0.589 38.344 38.000 -0.409 0.000 1.371 145 I HN 0.698 nan 8.210 nan 0.000 0.468 146 A N 5.334 128.064 122.820 -0.150 0.000 2.337 146 A HA 0.880 5.200 4.320 0.000 0.000 0.329 146 A C 0.075 177.631 177.584 -0.048 0.000 1.146 146 A CA -0.545 51.460 52.037 -0.052 0.000 0.800 146 A CB 1.287 20.330 19.000 0.071 0.000 1.220 146 A HN 0.786 nan 8.150 nan 0.000 0.472 147 A N 0.700 123.494 122.820 -0.043 0.000 2.304 147 A HA 0.515 4.835 4.320 0.000 0.000 0.271 147 A C 0.894 178.461 177.584 -0.028 0.000 1.091 147 A CA -0.359 51.655 52.037 -0.037 0.000 0.812 147 A CB 0.123 19.098 19.000 -0.043 0.000 1.056 147 A HN 0.839 nan 8.150 nan 0.000 0.489 148 E N 1.147 121.333 120.200 -0.024 0.000 2.209 148 E HA -0.199 4.151 4.350 0.000 0.000 0.196 148 E C 0.899 177.477 176.600 -0.037 0.000 0.993 148 E CA 1.587 57.976 56.400 -0.019 0.000 0.819 148 E CB -0.170 29.520 29.700 -0.016 0.000 0.745 148 E HN 0.803 nan 8.360 nan 0.000 0.477 149 N N 0.600 119.260 118.700 -0.066 0.000 2.322 149 N HA 0.042 4.782 4.740 0.000 0.000 0.194 149 N C 0.086 175.481 175.510 -0.191 0.000 1.126 149 N CA 0.199 53.181 53.050 -0.113 0.000 0.845 149 N CB -0.069 38.351 38.487 -0.111 0.000 0.976 149 N HN -0.089 nan 8.380 nan 0.000 0.475 150 A N 0.618 123.335 122.820 -0.172 0.000 2.462 150 A HA 0.492 4.812 4.320 0.000 0.000 0.243 150 A C -0.370 176.978 177.584 -0.393 0.000 1.076 150 A CA -0.148 51.683 52.037 -0.344 0.000 0.773 150 A CB -0.069 18.750 19.000 -0.303 0.000 1.010 150 A HN 0.262 nan 8.150 nan 0.000 0.493 151 I N 1.459 121.640 120.570 -0.649 0.000 2.498 151 I HA 0.545 4.715 4.170 0.000 0.000 0.290 151 I C -0.830 174.982 176.117 -0.507 0.000 1.032 151 I CA 0.115 61.175 61.300 -0.400 0.000 1.073 151 I CB 1.679 39.450 38.000 -0.382 0.000 1.251 151 I HN 0.512 nan 8.210 nan 0.000 0.426 152 F N 3.101 123.091 119.950 0.068 0.000 2.563 152 F HA 0.930 5.457 4.527 0.000 0.000 0.316 152 F C 0.628 176.428 175.800 -0.000 0.000 1.076 152 F CA -0.684 57.374 58.000 0.097 0.000 0.921 152 F CB 2.519 41.607 39.000 0.146 0.000 1.209 152 F HN 0.602 nan 8.300 nan 0.000 0.462 153 G N 1.266 109.997 108.800 -0.116 0.000 2.325 153 G HA2 0.413 4.373 3.960 0.000 0.000 0.297 153 G HA3 0.413 4.373 3.960 0.000 0.000 0.297 153 G C -2.311 172.406 174.900 -0.306 0.000 1.448 153 G CA -0.925 44.048 45.100 -0.211 0.000 0.838 153 G HN 0.326 nan 8.290 nan 0.000 0.579 154 Q N -0.854 118.764 119.800 -0.303 0.000 2.241 154 Q HA 0.726 5.067 4.340 0.000 0.000 0.262 154 Q C 0.671 176.633 176.000 -0.064 0.000 1.014 154 Q CA -0.049 55.580 55.803 -0.291 0.000 0.885 154 Q CB 1.737 29.984 28.738 -0.820 0.000 1.311 154 Q HN 0.963 nan 8.270 nan 0.000 0.461 155 T N -4.844 109.742 114.554 0.053 0.000 3.046 155 T HA 0.138 4.488 4.350 0.000 0.000 0.270 155 T C 1.424 176.238 174.700 0.190 0.000 0.920 155 T CA 0.446 62.609 62.100 0.105 0.000 0.874 155 T CB -0.014 68.894 68.868 0.067 0.000 1.214 155 T HN 0.578 nan 8.240 nan 0.000 0.536 156 G N 3.416 112.404 108.800 0.313 0.000 2.802 156 G HA2 -0.240 3.720 3.960 0.000 0.000 0.222 156 G HA3 -0.240 3.720 3.960 0.000 0.000 0.222 156 G C -0.583 174.495 174.900 0.296 0.000 1.248 156 G CA 1.644 46.969 45.100 0.375 0.000 0.787 156 G HN 0.476 nan 8.290 nan 0.000 0.643 157 P HA -0.025 nan 4.420 nan 0.000 0.219 157 P C 1.647 179.038 177.300 0.152 0.000 1.146 157 P CA 1.609 64.846 63.100 0.229 0.000 0.808 157 P CB -0.025 31.822 31.700 0.244 0.000 0.779 158 K N -0.118 120.369 120.400 0.144 0.000 2.155 158 K HA -0.021 4.299 4.320 0.000 0.000 0.203 158 K C 0.730 177.375 176.600 0.074 0.000 1.052 158 K CA 1.065 57.408 56.287 0.093 0.000 0.948 158 K CB 0.083 32.631 32.500 0.079 0.000 0.728 158 K HN -0.032 nan 8.250 nan 0.000 0.448 159 V N 0.720 120.686 119.914 0.087 0.000 3.006 159 V HA 0.238 4.359 4.120 0.000 0.000 0.357 159 V C 0.266 176.401 176.094 0.068 0.000 1.377 159 V CA 0.091 62.428 62.300 0.061 0.000 1.198 159 V CB 0.251 32.102 31.823 0.047 0.000 1.216 159 V HN 0.476 nan 8.190 nan 0.000 0.520 160 G N 0.958 109.813 108.800 0.092 0.000 2.338 160 G HA2 -0.224 3.737 3.960 0.000 0.000 0.296 160 G HA3 -0.224 3.737 3.960 0.000 0.000 0.296 160 G C 0.021 174.989 174.900 0.113 0.000 1.040 160 G CA 0.850 46.010 45.100 0.099 0.000 1.004 160 G HN 0.763 nan 8.290 nan 0.000 0.509 161 S N -1.055 114.746 115.700 0.168 0.000 2.776 161 S HA 0.976 5.446 4.470 0.000 0.000 0.292 161 S C -0.919 173.861 174.600 0.301 0.000 1.187 161 S CA 0.097 58.369 58.200 0.120 0.000 0.834 161 S CB 1.566 64.806 63.200 0.068 0.000 1.199 161 S HN 1.842 nan 8.310 nan 0.000 0.514 162 F N 0.088 120.107 119.950 0.115 0.000 2.765 162 F HA 0.543 5.070 4.527 0.000 0.000 0.313 162 F C -1.943 173.868 175.800 0.018 0.000 1.136 162 F CA -0.907 57.122 58.000 0.049 0.000 0.952 162 F CB 0.815 39.746 39.000 -0.115 0.000 1.268 162 F HN 0.450 nan 8.300 nan 0.000 0.441 163 D N 1.441 121.939 120.400 0.163 0.000 2.438 163 D HA 0.370 5.010 4.640 0.000 0.000 0.257 163 D C 0.597 176.921 176.300 0.040 0.000 1.148 163 D CA -0.035 54.075 54.000 0.183 0.000 0.902 163 D CB 1.499 42.551 40.800 0.420 0.000 1.062 163 D HN 0.966 nan 8.370 nan 0.000 0.518 164 G N 1.988 110.884 108.800 0.160 0.000 2.985 164 G HA2 0.192 4.152 3.960 0.000 0.000 0.209 164 G HA3 0.192 4.152 3.960 0.000 0.000 0.209 164 G C 0.886 175.790 174.900 0.007 0.000 1.165 164 G CA 0.310 45.419 45.100 0.016 0.000 0.776 164 G HN 0.484 nan 8.290 nan 0.000 0.541 165 G N -0.071 108.748 108.800 0.032 0.000 3.224 165 G HA2 0.137 4.097 3.960 0.000 0.000 0.161 165 G HA3 0.137 4.097 3.960 0.000 0.000 0.161 165 G C 1.118 176.045 174.900 0.046 0.000 1.872 165 G CA -0.063 44.992 45.100 -0.073 0.000 1.012 165 G HN 0.174 nan 8.290 nan 0.000 0.504 166 W N 1.368 122.732 121.300 0.106 0.000 2.425 166 W HA 0.012 4.672 4.660 0.000 0.000 0.277 166 W C 2.629 179.297 176.519 0.247 0.000 1.231 166 W CA 0.870 58.303 57.345 0.148 0.000 1.248 166 W CB -1.090 28.396 29.460 0.044 0.000 1.117 166 W HN 0.483 nan 8.180 nan 0.000 0.568 167 G N 0.251 109.339 108.800 0.480 0.000 2.462 167 G HA2 -0.107 3.853 3.960 0.000 0.000 0.220 167 G HA3 -0.107 3.853 3.960 0.000 0.000 0.220 167 G C 1.643 176.950 174.900 0.678 0.000 1.121 167 G CA 1.628 47.081 45.100 0.588 0.000 0.758 167 G HN 0.274 nan 8.290 nan 0.000 0.559 168 A N 0.717 123.770 122.820 0.388 0.000 2.050 168 A HA 0.283 4.604 4.320 0.000 0.000 0.214 168 A C 2.668 180.397 177.584 0.241 0.000 1.577 168 A CA 1.559 53.757 52.037 0.267 0.000 0.752 168 A CB -0.788 18.167 19.000 -0.074 0.000 1.220 168 A HN 0.624 nan 8.150 nan 0.000 0.543 169 S N -0.958 114.854 115.700 0.186 0.000 2.370 169 S HA -0.156 4.314 4.470 0.000 0.000 0.226 169 S C 1.191 175.942 174.600 0.252 0.000 1.033 169 S CA 1.222 59.529 58.200 0.178 0.000 1.011 169 S CB -0.832 62.457 63.200 0.147 0.000 0.852 169 S HN 0.491 nan 8.310 nan 0.000 0.457 173 R N 0.554 120.982 120.500 -0.120 0.000 2.316 173 R HA 0.244 4.584 4.340 0.000 0.000 0.202 173 R C 1.330 177.481 176.300 -0.247 0.000 1.029 173 R CA 1.115 57.118 56.100 -0.162 0.000 1.018 173 R CB -0.426 29.782 30.300 -0.152 0.000 0.888 173 R HN 0.698 nan 8.270 nan 0.000 0.471 174 I N -0.526 119.872 120.570 -0.288 0.000 2.900 174 I HA -0.089 4.082 4.170 0.000 0.000 0.251 174 I C 1.820 177.838 176.117 -0.164 0.000 1.102 174 I CA 0.546 61.690 61.300 -0.261 0.000 1.457 174 I CB 0.095 37.906 38.000 -0.314 0.000 1.285 174 I HN -0.142 nan 8.210 nan 0.000 0.459 175 V N -1.454 118.374 119.914 -0.143 0.000 3.578 175 V HA 0.600 4.721 4.120 0.000 0.000 0.290 175 V C 0.732 176.771 176.094 -0.092 0.000 1.376 175 V CA 0.129 62.358 62.300 -0.119 0.000 1.083 175 V CB -0.683 31.057 31.823 -0.138 0.000 0.911 175 V HN 0.508 nan 8.190 nan 0.000 0.433 176 G N 0.293 109.046 108.800 -0.079 0.000 2.699 176 G HA2 -0.153 3.807 3.960 0.000 0.000 0.686 176 G HA3 -0.153 3.807 3.960 0.000 0.000 0.686 176 G C -0.048 174.822 174.900 -0.050 0.000 1.301 176 G CA 0.149 45.214 45.100 -0.057 0.000 0.816 176 G HN 0.172 nan 8.290 nan 0.000 0.595 177 Q N -0.123 119.654 119.800 -0.038 0.000 2.119 177 Q HA -0.070 4.270 4.340 0.000 0.000 0.201 177 Q C 2.652 178.615 176.000 -0.062 0.000 0.972 177 Q CA 1.591 57.370 55.803 -0.038 0.000 0.847 177 Q CB -0.145 28.578 28.738 -0.026 0.000 0.903 177 Q HN 0.608 nan 8.270 nan 0.000 0.433 178 K N 0.680 121.046 120.400 -0.056 0.000 2.025 178 K HA -0.080 4.240 4.320 0.000 0.000 0.207 178 K C 1.958 178.508 176.600 -0.083 0.000 1.049 178 K CA 0.744 56.993 56.287 -0.064 0.000 0.933 178 K CB -0.048 32.428 32.500 -0.040 0.000 0.714 178 K HN 0.017 nan 8.250 nan 0.000 0.438 179 K N 0.754 121.107 120.400 -0.078 0.000 2.097 179 K HA -0.023 4.297 4.320 0.000 0.000 0.205 179 K C 2.122 178.655 176.600 -0.112 0.000 1.050 179 K CA 1.109 57.336 56.287 -0.100 0.000 0.938 179 K CB -0.320 32.107 32.500 -0.120 0.000 0.718 179 K HN 0.123 nan 8.250 nan 0.000 0.442 180 A N 1.423 124.195 122.820 -0.079 0.000 1.902 180 A HA -0.186 4.135 4.320 0.000 0.000 0.217 180 A C 2.224 179.792 177.584 -0.028 0.000 1.181 180 A CA 1.501 53.532 52.037 -0.010 0.000 0.623 180 A CB -0.402 18.626 19.000 0.047 0.000 0.818 180 A HN 0.271 nan 8.150 nan 0.000 0.443 181 R N -0.657 119.721 120.500 -0.203 0.000 2.096 181 R HA -0.137 4.204 4.340 0.000 0.000 0.235 181 R C 2.322 178.293 176.300 -0.549 0.000 1.127 181 R CA 1.451 57.178 56.100 -0.622 0.000 0.968 181 R CB -0.277 29.619 30.300 -0.674 0.000 0.861 181 R HN 0.824 nan 8.270 nan 0.000 0.440 182 E N 1.199 121.274 120.200 -0.208 0.000 2.031 182 E HA -0.197 4.153 4.350 0.000 0.000 0.193 182 E C 1.948 178.584 176.600 0.059 0.000 0.994 182 E CA 1.182 57.563 56.400 -0.032 0.000 0.800 182 E CB -0.056 29.653 29.700 0.016 0.000 0.752 182 E HN 0.255 nan 8.360 nan 0.000 0.447 183 I N -0.197 120.370 120.570 -0.005 0.000 2.151 183 I HA -0.292 3.878 4.170 0.000 0.000 0.243 183 I C 2.118 178.235 176.117 -0.001 0.000 1.080 183 I CA 1.601 62.883 61.300 -0.029 0.000 1.339 183 I CB -0.351 37.498 38.000 -0.252 0.000 1.039 183 I HN 0.335 nan 8.210 nan 0.000 0.409 184 W N -0.361 120.980 121.300 0.069 0.000 2.443 184 W HA -0.117 4.543 4.660 -0.000 0.000 0.296 184 W C 2.394 179.126 176.519 0.356 0.000 1.202 184 W CA 0.262 57.721 57.345 0.189 0.000 1.312 184 W CB -0.271 29.306 29.460 0.196 0.000 1.120 184 W HN -0.035 nan 8.180 nan 0.000 0.536 185 F N -0.693 119.438 119.950 0.302 0.000 2.206 185 F HA -0.056 4.471 4.527 0.000 0.000 0.298 185 F C 1.874 177.760 175.800 0.144 0.000 1.090 185 F CA 0.900 59.014 58.000 0.189 0.000 1.323 185 F CB -1.355 37.724 39.000 0.131 0.000 1.028 185 F HN -0.168 nan 8.300 nan 0.000 0.492 186 L N -1.756 119.657 121.223 0.316 0.000 2.416 186 L HA 0.091 4.431 4.340 0.000 0.000 0.216 186 L C 1.121 178.076 176.870 0.142 0.000 1.098 186 L CA 0.376 55.331 54.840 0.192 0.000 0.840 186 L CB -0.541 41.606 42.059 0.147 0.000 0.981 186 L HN 0.115 nan 8.230 nan 0.000 0.462 187 C N 0.877 120.270 119.300 0.155 0.000 4.365 187 C HA -0.201 4.260 4.460 0.000 0.000 0.299 187 C C 1.326 176.339 174.990 0.037 0.000 1.409 187 C CA 0.029 59.103 59.018 0.095 0.000 2.007 187 C CB -2.946 24.860 27.740 0.110 0.000 1.264 187 C HN 0.385 nan 8.230 nan 0.000 0.777 188 R N -0.143 120.363 120.500 0.010 0.000 2.580 188 R HA 0.475 4.815 4.340 0.000 0.000 0.267 188 R C 0.421 176.607 176.300 -0.190 0.000 1.125 188 R CA -0.290 55.726 56.100 -0.141 0.000 1.188 188 R CB 0.518 30.623 30.300 -0.324 0.000 1.155 188 R HN 0.556 nan 8.270 nan 0.000 0.586 189 Q N 0.581 120.226 119.800 -0.258 0.000 2.222 189 Q HA 0.304 4.644 4.340 0.000 0.000 0.252 189 Q C -1.355 174.414 176.000 -0.386 0.000 0.926 189 Q CA -0.352 55.359 55.803 -0.154 0.000 0.899 189 Q CB 1.575 30.296 28.738 -0.027 0.000 1.250 189 Q HN 0.430 nan 8.270 nan 0.000 0.441 190 Y N 0.734 121.070 120.300 0.059 0.000 2.391 190 Y HA 0.165 4.715 4.550 0.000 0.000 0.341 190 Y C -0.102 175.882 175.900 0.140 0.000 0.965 190 Y CA -1.163 56.984 58.100 0.078 0.000 1.067 190 Y CB 1.370 39.867 38.460 0.063 0.000 1.199 190 Y HN 0.671 nan 8.280 nan 0.000 0.450 191 D N 0.885 121.404 120.400 0.198 0.000 2.433 191 D HA 0.327 4.967 4.640 0.000 0.000 0.255 191 D C 1.091 177.522 176.300 0.218 0.000 1.226 191 D CA -0.203 53.887 54.000 0.150 0.000 1.015 191 D CB 0.768 41.601 40.800 0.056 0.000 1.091 191 D HN 0.551 nan 8.370 nan 0.000 0.527 192 A N -0.380 122.544 122.820 0.174 0.000 1.908 192 A HA -0.267 4.053 4.320 0.000 0.000 0.218 192 A C 2.054 179.675 177.584 0.062 0.000 1.181 192 A CA 2.281 54.422 52.037 0.173 0.000 0.627 192 A CB -1.025 18.038 19.000 0.104 0.000 0.818 192 A HN 0.600 nan 8.150 nan 0.000 0.445 193 Q N -0.159 119.670 119.800 0.047 0.000 2.046 193 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 193 Q C 2.118 178.128 176.000 0.017 0.000 0.975 193 Q CA 2.217 58.033 55.803 0.022 0.000 0.836 193 Q CB -0.480 28.271 28.738 0.021 0.000 0.896 193 Q HN 0.753 nan 8.270 nan 0.000 0.428 194 Q N -0.604 119.227 119.800 0.051 0.000 2.096 194 Q HA -0.152 4.189 4.340 0.000 0.000 0.204 194 Q C 2.022 178.015 176.000 -0.012 0.000 0.982 194 Q CA 1.533 57.376 55.803 0.065 0.000 0.850 194 Q CB -0.313 28.537 28.738 0.188 0.000 0.901 194 Q HN 0.509 nan 8.270 nan 0.000 0.422 195 A N 0.724 123.511 122.820 -0.056 0.000 1.902 195 A HA -0.180 4.140 4.320 0.000 0.000 0.217 195 A C 2.040 179.497 177.584 -0.212 0.000 1.181 195 A CA 1.187 53.074 52.037 -0.249 0.000 0.623 195 A CB -0.640 18.003 19.000 -0.596 0.000 0.818 195 A HN 0.344 nan 8.150 nan 0.000 0.443 196 L N 0.323 121.463 121.223 -0.139 0.000 1.994 196 L HA -0.082 4.258 4.340 0.000 0.000 0.208 196 L C 0.589 177.415 176.870 -0.073 0.000 1.071 196 L CA 1.510 56.291 54.840 -0.098 0.000 0.745 196 L CB -0.767 41.260 42.059 -0.054 0.000 0.892 196 L HN 0.310 nan 8.230 nan 0.000 0.431 200 L N 0.898 122.016 121.223 -0.175 0.000 2.179 200 L HA 0.310 4.650 4.340 0.000 0.000 0.208 200 L C 1.097 177.860 176.870 -0.178 0.000 1.096 200 L CA 1.320 56.044 54.840 -0.194 0.000 0.779 200 L CB 0.343 42.240 42.059 -0.270 0.000 0.922 200 L HN 0.206 nan 8.230 nan 0.000 0.443 201 V N -4.247 115.524 119.914 -0.237 0.000 3.046 201 V HA 0.386 4.506 4.120 0.000 0.000 0.316 201 V C 0.242 176.257 176.094 -0.132 0.000 1.104 201 V CA -0.788 61.382 62.300 -0.216 0.000 1.006 201 V CB 1.693 33.312 31.823 -0.340 0.000 1.058 201 V HN 0.081 nan 8.190 nan 0.000 0.440 202 N N 0.357 118.985 118.700 -0.121 0.000 2.336 202 N HA 0.190 4.930 4.740 0.000 0.000 0.177 202 N C 0.464 175.956 175.510 -0.031 0.000 1.018 202 N CA 1.228 54.252 53.050 -0.044 0.000 0.878 202 N CB 0.289 38.758 38.487 -0.031 0.000 0.997 202 N HN 0.924 nan 8.380 nan 0.000 0.433 203 T N -0.851 113.607 114.554 -0.160 0.000 2.840 203 T HA 0.493 4.843 4.350 0.000 0.000 0.317 203 T C -2.044 172.586 174.700 -0.117 0.000 1.401 203 T CA -0.669 61.374 62.100 -0.095 0.000 1.028 203 T CB 1.113 69.934 68.868 -0.079 0.000 1.317 203 T HN -0.309 nan 8.240 nan 0.000 0.495 204 V N 3.733 123.618 119.914 -0.047 0.000 2.487 204 V HA 0.776 4.896 4.120 0.000 0.000 0.298 204 V C 0.016 176.102 176.094 -0.013 0.000 1.028 204 V CA -0.581 61.698 62.300 -0.034 0.000 0.860 204 V CB 1.287 33.103 31.823 -0.011 0.000 0.991 204 V HN 0.866 nan 8.190 nan 0.000 0.427 205 V N 3.296 123.197 119.914 -0.021 0.000 3.074 205 V HA 0.791 4.911 4.120 0.000 0.000 0.314 205 V C -2.909 173.184 176.094 -0.002 0.000 1.117 205 V CA -3.097 59.204 62.300 0.001 0.000 1.014 205 V CB 2.206 34.031 31.823 0.003 0.000 1.057 205 V HN 0.608 nan 8.190 nan 0.000 0.438 206 P HA 0.149 nan 4.420 nan 0.000 0.269 206 P C 0.682 177.980 177.300 -0.004 0.000 1.209 206 P CA -0.102 62.997 63.100 -0.002 0.000 0.776 206 P CB 0.652 32.352 31.700 -0.001 0.000 0.876 207 L N 4.505 125.722 121.223 -0.010 0.000 2.043 207 L HA -0.239 4.101 4.340 0.000 0.000 0.212 207 L C 2.038 178.909 176.870 0.000 0.000 1.075 207 L CA 2.458 57.291 54.840 -0.010 0.000 0.752 207 L CB -1.608 40.440 42.059 -0.017 0.000 0.891 207 L HN 0.427 nan 8.230 nan 0.000 0.432 208 A N -1.474 121.347 122.820 0.001 0.000 2.070 208 A HA -0.146 4.174 4.320 0.000 0.000 0.220 208 A C 1.580 179.172 177.584 0.015 0.000 1.159 208 A CA 1.706 53.746 52.037 0.006 0.000 0.656 208 A CB -0.537 18.463 19.000 0.000 0.000 0.800 208 A HN 0.574 nan 8.150 nan 0.000 0.453 209 D N -1.171 119.239 120.400 0.015 0.000 2.395 209 D HA 0.111 4.751 4.640 0.000 0.000 0.213 209 D C 1.427 177.757 176.300 0.050 0.000 1.110 209 D CA -0.210 53.809 54.000 0.030 0.000 0.835 209 D CB 0.266 41.079 40.800 0.021 0.000 0.965 209 D HN 0.296 nan 8.370 nan 0.000 0.505 210 L N 1.467 122.710 121.223 0.033 0.000 1.990 210 L HA -0.197 4.143 4.340 0.000 0.000 0.213 210 L C 1.987 178.890 176.870 0.056 0.000 1.072 210 L CA 2.007 56.863 54.840 0.025 0.000 0.755 210 L CB -0.290 41.777 42.059 0.013 0.000 0.889 210 L HN -0.035 nan 8.230 nan 0.000 0.432 211 E N -1.062 119.189 120.200 0.085 0.000 2.107 211 E HA -0.209 4.141 4.350 0.000 0.000 0.191 211 E C 2.157 178.854 176.600 0.163 0.000 0.982 211 E CA 0.804 57.285 56.400 0.135 0.000 0.809 211 E CB 0.026 29.828 29.700 0.170 0.000 0.756 211 E HN 0.487 nan 8.360 nan 0.000 0.459 212 K N 0.382 120.876 120.400 0.156 0.000 2.009 212 K HA -0.183 4.138 4.320 0.000 0.000 0.210 212 K C 2.079 178.853 176.600 0.289 0.000 1.049 212 K CA 1.464 57.884 56.287 0.221 0.000 0.929 212 K CB -0.025 32.589 32.500 0.190 0.000 0.714 212 K HN 0.081 nan 8.250 nan 0.000 0.440 213 E N 0.165 120.510 120.200 0.242 0.000 2.072 213 E HA -0.108 4.242 4.350 0.000 0.000 0.191 213 E C 2.154 178.867 176.600 0.189 0.000 0.985 213 E CA 1.253 57.813 56.400 0.266 0.000 0.801 213 E CB -0.519 29.279 29.700 0.163 0.000 0.750 213 E HN 0.287 nan 8.360 nan 0.000 0.452 214 T N 1.489 116.090 114.554 0.079 0.000 2.684 214 T HA -0.107 4.243 4.350 0.000 0.000 0.267 214 T C 2.170 176.972 174.700 0.170 0.000 1.036 214 T CA 1.396 63.527 62.100 0.052 0.000 1.148 214 T CB -0.321 68.579 68.868 0.053 0.000 0.863 214 T HN -0.029 nan 8.240 nan 0.000 0.436 215 V N 1.708 121.730 119.914 0.180 0.000 2.407 215 V HA -0.181 3.939 4.120 0.000 0.000 0.248 215 V C 2.624 178.786 176.094 0.113 0.000 1.055 215 V CA 1.776 64.167 62.300 0.153 0.000 1.049 215 V CB -0.691 31.204 31.823 0.120 0.000 0.662 215 V HN 0.406 nan 8.190 nan 0.000 0.455 216 R N -1.000 119.571 120.500 0.118 0.000 2.080 216 R HA -0.235 4.106 4.340 0.000 0.000 0.236 216 R C 2.156 178.519 176.300 0.104 0.000 1.137 216 R CA 2.454 58.556 56.100 0.003 0.000 0.943 216 R CB -0.427 29.824 30.300 -0.082 0.000 0.846 216 R HN 0.506 nan 8.270 nan 0.000 0.431 217 W N 0.692 121.970 121.300 -0.037 0.000 2.338 217 W HA -0.177 4.483 4.660 0.000 0.000 0.304 217 W C 2.627 179.140 176.519 -0.010 0.000 1.212 217 W CA 0.910 58.244 57.345 -0.018 0.000 1.264 217 W CB -1.024 28.441 29.460 0.009 0.000 1.142 217 W HN 0.214 nan 8.180 nan 0.000 0.512 218 C N -0.613 118.831 119.300 0.242 0.000 2.413 218 C HA -0.182 4.278 4.460 0.000 0.000 0.276 218 C C 2.608 177.641 174.990 0.072 0.000 1.236 218 C CA 0.945 60.051 59.018 0.147 0.000 1.735 218 C CB -1.319 26.508 27.740 0.145 0.000 2.031 218 C HN 0.325 nan 8.230 nan 0.000 0.474 219 R N 0.510 121.033 120.500 0.039 0.000 2.096 219 R HA -0.045 4.295 4.340 0.000 0.000 0.235 219 R C 1.123 177.402 176.300 -0.036 0.000 1.127 219 R CA 0.727 56.819 56.100 -0.014 0.000 0.968 219 R CB -0.198 30.073 30.300 -0.048 0.000 0.861 219 R HN 0.698 nan 8.270 nan 0.000 0.440 223 Q N 0.597 120.383 119.800 -0.023 0.000 2.389 223 Q HA 0.182 4.522 4.340 0.000 0.000 0.204 223 Q C 0.179 176.164 176.000 -0.024 0.000 0.944 223 Q CA 0.617 56.404 55.803 -0.027 0.000 0.908 223 Q CB 0.173 28.887 28.738 -0.039 0.000 1.002 223 Q HN 0.431 nan 8.270 nan 0.000 0.493 224 N N 0.407 119.094 118.700 -0.022 0.000 2.434 224 N HA 0.025 4.765 4.740 0.000 0.000 0.266 224 N C -0.426 175.077 175.510 -0.012 0.000 1.223 224 N CA -0.105 52.933 53.050 -0.019 0.000 0.972 224 N CB 0.772 39.245 38.487 -0.022 0.000 1.207 224 N HN -0.111 nan 8.380 nan 0.000 0.525 225 S N 1.593 117.286 115.700 -0.011 0.000 2.515 225 S HA 0.135 4.606 4.470 0.000 0.000 0.285 225 S C -2.048 172.549 174.600 -0.005 0.000 1.265 225 S CA -1.036 57.160 58.200 -0.007 0.000 1.079 225 S CB -0.117 63.079 63.200 -0.007 0.000 0.877 225 S HN 0.284 nan 8.310 nan 0.000 0.493 229 L N 1.559 122.778 121.223 -0.008 0.000 2.046 229 L HA -0.191 4.149 4.340 0.000 0.000 0.208 229 L C 2.822 179.685 176.870 -0.011 0.000 1.077 229 L CA 2.180 57.016 54.840 -0.007 0.000 0.747 229 L CB -0.577 41.481 42.059 -0.003 0.000 0.896 229 L HN 0.696 nan 8.230 nan 0.000 0.432 230 R N -0.572 119.921 120.500 -0.013 0.000 2.092 230 R HA -0.121 4.219 4.340 0.000 0.000 0.231 230 R C 2.269 178.559 176.300 -0.018 0.000 1.119 230 R CA 1.648 57.737 56.100 -0.019 0.000 0.970 230 R CB -1.206 29.081 30.300 -0.021 0.000 0.864 230 R HN 0.262 nan 8.270 nan 0.000 0.440 231 C N 1.259 120.551 119.300 -0.013 0.000 2.429 231 C HA 0.038 4.498 4.460 0.000 0.000 0.277 231 C C 2.700 177.682 174.990 -0.013 0.000 1.262 231 C CA 0.466 59.476 59.018 -0.013 0.000 1.733 231 C CB -0.903 26.831 27.740 -0.011 0.000 2.010 231 C HN 0.467 nan 8.230 nan 0.000 0.483 232 L N 0.733 121.949 121.223 -0.012 0.000 2.093 232 L HA -0.156 4.184 4.340 0.000 0.000 0.208 232 L C 2.632 179.496 176.870 -0.011 0.000 1.085 232 L CA 1.555 56.389 54.840 -0.010 0.000 0.755 232 L CB -0.597 41.458 42.059 -0.008 0.000 0.904 232 L HN 0.385 nan 8.230 nan 0.000 0.435 233 K N 0.355 120.745 120.400 -0.016 0.000 2.057 233 K HA -0.185 4.135 4.320 0.000 0.000 0.207 233 K C 2.142 178.722 176.600 -0.033 0.000 1.049 233 K CA 1.359 57.631 56.287 -0.026 0.000 0.931 233 K CB -0.104 32.374 32.500 -0.036 0.000 0.714 233 K HN 0.252 nan 8.250 nan 0.000 0.440 234 A N 0.968 123.771 122.820 -0.029 0.000 1.902 234 A HA -0.087 4.233 4.320 0.000 0.000 0.217 234 A C 2.323 179.897 177.584 -0.016 0.000 1.181 234 A CA 1.827 53.848 52.037 -0.027 0.000 0.623 234 A CB -0.815 18.172 19.000 -0.021 0.000 0.818 234 A HN 0.491 nan 8.150 nan 0.000 0.443 235 A N -0.384 122.429 122.820 -0.011 0.000 1.933 235 A HA -0.005 4.315 4.320 0.000 0.000 0.218 235 A C 2.164 179.750 177.584 0.004 0.000 1.175 235 A CA 1.447 53.481 52.037 -0.004 0.000 0.628 235 A CB -0.545 18.451 19.000 -0.006 0.000 0.814 235 A HN 0.465 nan 8.150 nan 0.000 0.444 236 L N -0.359 120.867 121.223 0.004 0.000 2.056 236 L HA -0.173 4.167 4.340 0.000 0.000 0.207 236 L C 2.218 179.105 176.870 0.028 0.000 1.078 236 L CA 1.106 55.958 54.840 0.021 0.000 0.749 236 L CB -0.552 41.520 42.059 0.023 0.000 0.901 236 L HN 0.329 nan 8.230 nan 0.000 0.433 237 N N 0.346 119.043 118.700 -0.006 0.000 2.223 237 N HA -0.133 4.607 4.740 0.000 0.000 0.185 237 N C 1.809 177.333 175.510 0.023 0.000 1.016 237 N CA 1.390 54.426 53.050 -0.023 0.000 0.863 237 N CB -0.299 38.146 38.487 -0.070 0.000 0.983 237 N HN 0.288 nan 8.380 nan 0.000 0.429 238 A N 0.361 123.192 122.820 0.019 0.000 2.125 238 A HA -0.138 4.182 4.320 0.000 0.000 0.219 238 A C 1.793 179.401 177.584 0.040 0.000 1.156 238 A CA 1.425 53.478 52.037 0.028 0.000 0.671 238 A CB -0.420 18.588 19.000 0.013 0.000 0.794 238 A HN 0.202 nan 8.150 nan 0.000 0.459 239 D N -1.700 118.729 120.400 0.048 0.000 2.347 239 D HA -0.040 4.600 4.640 0.000 0.000 0.215 239 D C 1.345 177.694 176.300 0.082 0.000 0.976 239 D CA 1.306 55.339 54.000 0.055 0.000 0.884 239 D CB -0.134 40.697 40.800 0.053 0.000 0.915 239 D HN 0.422 nan 8.370 nan 0.000 0.526 240 C N -0.817 118.548 119.300 0.109 0.000 2.937 240 C HA 0.247 4.707 4.460 0.000 0.000 0.426 240 C C 1.013 176.095 174.990 0.154 0.000 1.321 240 C CA -0.388 58.725 59.018 0.158 0.000 2.082 240 C CB 0.021 27.908 27.740 0.245 0.000 2.834 240 C HN 0.152 nan 8.230 nan 0.000 0.593 241 D N 1.064 121.546 120.400 0.136 0.000 2.395 241 D HA 0.321 4.961 4.640 0.000 0.000 0.226 241 D C 1.469 177.817 176.300 0.079 0.000 1.146 241 D CA 0.945 55.029 54.000 0.139 0.000 0.830 241 D CB -0.249 40.654 40.800 0.171 0.000 0.958 241 D HN 0.495 nan 8.370 nan 0.000 0.501 242 G N 1.737 110.571 108.800 0.058 0.000 2.661 242 G HA2 -0.443 3.517 3.960 0.000 0.000 0.327 242 G HA3 -0.443 3.517 3.960 0.000 0.000 0.327 242 G C 1.058 175.976 174.900 0.029 0.000 1.320 242 G CA 0.548 45.668 45.100 0.035 0.000 0.997 242 G HN 0.350 nan 8.290 nan 0.000 0.543 243 Q N 0.010 119.822 119.800 0.020 0.000 2.170 243 Q HA 0.038 4.378 4.340 0.000 0.000 0.203 243 Q C 3.171 179.184 176.000 0.023 0.000 0.976 243 Q CA 1.796 57.609 55.803 0.016 0.000 0.858 243 Q CB -0.307 28.436 28.738 0.010 0.000 0.907 243 Q HN 0.789 nan 8.270 nan 0.000 0.433 244 A N 0.892 123.733 122.820 0.034 0.000 1.933 244 A HA -0.107 4.214 4.320 0.000 0.000 0.218 244 A C 2.263 179.874 177.584 0.045 0.000 1.175 244 A CA 1.616 53.681 52.037 0.046 0.000 0.628 244 A CB -0.972 18.071 19.000 0.072 0.000 0.814 244 A HN 0.475 nan 8.150 nan 0.000 0.444 245 G N -0.411 108.416 108.800 0.046 0.000 2.421 245 G HA2 -0.055 3.905 3.960 0.000 0.000 0.217 245 G HA3 -0.055 3.905 3.960 0.000 0.000 0.217 245 G C 1.520 176.429 174.900 0.015 0.000 1.143 245 G CA 0.834 45.952 45.100 0.031 0.000 0.784 245 G HN 0.424 nan 8.290 nan 0.000 0.541 246 L N -0.081 121.150 121.223 0.014 0.000 2.046 246 L HA -0.126 4.214 4.340 0.000 0.000 0.208 246 L C 2.955 179.826 176.870 0.002 0.000 1.077 246 L CA 1.301 56.143 54.840 0.003 0.000 0.747 246 L CB -0.468 41.591 42.059 0.001 0.000 0.896 246 L HN 0.281 nan 8.230 nan 0.000 0.432 247 Q N 0.503 120.308 119.800 0.009 0.000 2.112 247 Q HA -0.265 4.075 4.340 0.000 0.000 0.206 247 Q C 2.003 178.008 176.000 0.008 0.000 0.987 247 Q CA 1.927 57.736 55.803 0.010 0.000 0.858 247 Q CB 0.026 28.774 28.738 0.018 0.000 0.905 247 Q HN 0.570 nan 8.270 nan 0.000 0.420 248 E N 0.021 120.225 120.200 0.006 0.000 2.031 248 E HA -0.202 4.149 4.350 0.000 0.000 0.193 248 E C 2.105 178.701 176.600 -0.006 0.000 0.994 248 E CA 1.071 57.470 56.400 -0.001 0.000 0.800 248 E CB -0.127 29.568 29.700 -0.008 0.000 0.752 248 E HN 0.228 nan 8.360 nan 0.000 0.447 249 L N 1.071 122.289 121.223 -0.008 0.000 1.994 249 L HA -0.110 4.230 4.340 0.000 0.000 0.208 249 L C 2.232 179.092 176.870 -0.017 0.000 1.071 249 L CA 2.129 56.961 54.840 -0.013 0.000 0.745 249 L CB -0.766 41.285 42.059 -0.013 0.000 0.892 249 L HN 0.030 nan 8.230 nan 0.000 0.431 250 A N -0.711 122.098 122.820 -0.018 0.000 1.972 250 A HA -0.056 4.264 4.320 0.000 0.000 0.219 250 A C 2.321 179.895 177.584 -0.016 0.000 1.169 250 A CA 1.439 53.459 52.037 -0.027 0.000 0.635 250 A CB -1.511 17.472 19.000 -0.028 0.000 0.810 250 A HN 0.543 nan 8.150 nan 0.000 0.446 251 G N -0.009 108.791 108.800 0.000 0.000 2.422 251 G HA2 -0.266 3.695 3.960 0.000 0.000 0.218 251 G HA3 -0.266 3.695 3.960 0.000 0.000 0.218 251 G C 1.434 176.348 174.900 0.023 0.000 1.146 251 G CA 0.986 46.097 45.100 0.019 0.000 0.769 251 G HN 0.550 nan 8.290 nan 0.000 0.547 252 N N 1.131 119.836 118.700 0.008 0.000 2.188 252 N HA -0.048 4.692 4.740 0.000 0.000 0.184 252 N C 2.537 178.051 175.510 0.007 0.000 1.018 252 N CA 1.096 54.152 53.050 0.009 0.000 0.858 252 N CB -0.305 38.181 38.487 -0.002 0.000 0.989 252 N HN 0.312 nan 8.380 nan 0.000 0.426 253 A N 0.860 123.672 122.820 -0.014 0.000 1.902 253 A HA -0.050 4.270 4.320 0.000 0.000 0.217 253 A C 1.581 179.149 177.584 -0.026 0.000 1.181 253 A CA 1.105 53.120 52.037 -0.036 0.000 0.623 253 A CB -0.888 18.067 19.000 -0.074 0.000 0.818 253 A HN 0.226 nan 8.150 nan 0.000 0.443 257 F N 1.707 121.578 119.950 -0.131 0.000 2.171 257 F HA -0.029 4.498 4.527 0.000 0.000 0.300 257 F C 1.339 177.040 175.800 -0.165 0.000 1.090 257 F CA 0.942 58.822 58.000 -0.199 0.000 1.293 257 F CB -0.179 38.632 39.000 -0.315 0.000 1.013 257 F HN -0.122 nan 8.300 nan 0.000 0.486 261 E N 0.539 120.694 120.200 -0.075 0.000 2.085 261 E HA -0.204 4.146 4.350 0.000 0.000 0.194 261 E C 1.712 178.144 176.600 -0.280 0.000 0.994 261 E CA 1.612 57.978 56.400 -0.055 0.000 0.801 261 E CB 0.020 29.794 29.700 0.123 0.000 0.743 261 E HN 0.823 nan 8.360 nan 0.000 0.453 262 E N 0.452 120.281 120.200 -0.618 0.000 2.072 262 E HA -0.142 4.208 4.350 0.000 0.000 0.191 262 E C 2.205 178.529 176.600 -0.461 0.000 0.985 262 E CA 1.103 56.932 56.400 -0.952 0.000 0.801 262 E CB -0.161 29.041 29.700 -0.829 0.000 0.750 262 E HN 0.249 nan 8.360 nan 0.000 0.452 263 G N 0.526 108.879 108.800 -0.745 0.000 2.421 263 G HA2 -0.308 3.653 3.960 0.000 0.000 0.216 263 G HA3 -0.308 3.653 3.960 0.000 0.000 0.216 263 G C 1.421 176.097 174.900 -0.372 0.000 1.171 263 G CA 0.824 45.262 45.100 -1.103 0.000 0.775 263 G HN 0.297 nan 8.290 nan 0.000 0.543 264 Q N -0.204 119.466 119.800 -0.217 0.000 2.291 264 Q HA -0.067 4.273 4.340 0.000 0.000 0.206 264 Q C 2.285 178.278 176.000 -0.012 0.000 0.976 264 Q CA 1.147 56.907 55.803 -0.070 0.000 0.875 264 Q CB -0.047 28.668 28.738 -0.038 0.000 0.927 264 Q HN 0.564 nan 8.270 nan 0.000 0.450 265 E N 0.530 120.738 120.200 0.013 0.000 2.118 265 E HA -0.168 4.182 4.350 0.000 0.000 0.195 265 E C 1.855 178.473 176.600 0.030 0.000 0.992 265 E CA 1.711 58.138 56.400 0.044 0.000 0.804 265 E CB -0.564 29.169 29.700 0.056 0.000 0.741 265 E HN 0.355 nan 8.360 nan 0.000 0.458 266 G N 0.345 109.195 108.800 0.083 0.000 2.414 266 G HA2 -0.248 3.712 3.960 0.000 0.000 0.215 266 G HA3 -0.248 3.712 3.960 0.000 0.000 0.215 266 G C 1.653 176.542 174.900 -0.019 0.000 1.188 266 G CA 0.678 45.832 45.100 0.090 0.000 0.783 266 G HN 0.102 nan 8.290 nan 0.000 0.537 267 R N 0.780 121.249 120.500 -0.052 0.000 2.075 267 R HA 0.002 4.342 4.340 0.000 0.000 0.232 267 R C 2.316 178.640 176.300 0.041 0.000 1.126 267 R CA 0.961 57.021 56.100 -0.067 0.000 0.963 267 R CB -0.971 29.288 30.300 -0.069 0.000 0.858 267 R HN 0.310 nan 8.270 nan 0.000 0.435 268 N N 1.098 119.827 118.700 0.049 0.000 2.142 268 N HA -0.093 4.647 4.740 0.000 0.000 0.186 268 N C 1.713 177.283 175.510 0.100 0.000 1.023 268 N CA 1.420 54.508 53.050 0.062 0.000 0.852 268 N CB -0.390 38.124 38.487 0.044 0.000 0.998 268 N HN 0.183 nan 8.380 nan 0.000 0.424 269 A N 1.148 124.049 122.820 0.135 0.000 1.859 269 A HA -0.161 4.160 4.320 0.000 0.000 0.217 269 A C 2.016 179.727 177.584 0.212 0.000 1.198 269 A CA 1.349 53.479 52.037 0.155 0.000 0.629 269 A CB -1.089 18.026 19.000 0.192 0.000 0.830 269 A HN 0.158 nan 8.150 nan 0.000 0.446 270 F N 0.350 120.300 119.950 0.000 0.000 2.095 270 F HA -0.201 4.326 4.527 0.000 0.000 0.298 270 F C 2.263 178.063 175.800 -0.001 0.000 1.104 270 F CA 1.258 59.261 58.000 0.004 0.000 1.232 270 F CB -1.037 37.970 39.000 0.012 0.000 0.987 270 F HN 0.505 nan 8.300 nan 0.000 0.475 271 N N 0.038 118.856 118.700 0.197 0.000 2.104 271 N HA -0.226 4.515 4.740 0.000 0.000 0.190 271 N C 1.667 177.212 175.510 0.058 0.000 1.024 271 N CA 1.115 54.223 53.050 0.098 0.000 0.853 271 N CB -0.184 38.343 38.487 0.068 0.000 1.008 271 N HN 0.412 nan 8.380 nan 0.000 0.424 272 Q N -0.084 119.748 119.800 0.053 0.000 2.444 272 Q HA 0.058 4.398 4.340 0.000 0.000 0.206 272 Q C -0.468 175.534 176.000 0.004 0.000 0.948 272 Q CA 0.160 55.977 55.803 0.023 0.000 0.946 272 Q CB 0.441 29.190 28.738 0.019 0.000 1.027 272 Q HN 0.190 nan 8.270 nan 0.000 0.513 273 K N 0.682 121.079 120.400 -0.004 0.000 3.239 273 K HA -0.180 4.140 4.320 0.000 0.000 0.270 273 K C -0.659 175.904 176.600 -0.061 0.000 1.049 273 K CA 0.868 57.130 56.287 -0.043 0.000 0.769 273 K CB -1.766 30.716 32.500 -0.030 0.000 1.305 273 K HN 0.566 nan 8.250 nan 0.000 0.469 274 R N -1.342 119.113 120.500 -0.075 0.000 2.692 274 R HA 0.323 4.663 4.340 0.000 0.000 0.269 274 R C -0.500 175.745 176.300 -0.091 0.000 1.030 274 R CA -1.258 54.798 56.100 -0.073 0.000 0.882 274 R CB 0.966 31.241 30.300 -0.042 0.000 1.250 274 R HN 0.157 nan 8.270 nan 0.000 0.465 275 Q N 1.130 120.882 119.800 -0.080 0.000 2.373 275 Q HA 0.389 4.729 4.340 0.000 0.000 0.255 275 Q C -2.091 173.892 176.000 -0.029 0.000 0.980 275 Q CA -1.834 53.934 55.803 -0.060 0.000 0.882 275 Q CB 0.339 29.055 28.738 -0.035 0.000 1.249 275 Q HN 0.321 nan 8.270 nan 0.000 0.438 276 P HA 0.034 nan 4.420 nan 0.000 0.269 276 P C -1.141 176.007 177.300 -0.254 0.000 1.209 276 P CA 0.132 63.159 63.100 -0.121 0.000 0.776 276 P CB 0.543 32.229 31.700 -0.023 0.000 0.876 277 D N 1.834 121.970 120.400 -0.441 0.000 2.696 277 D HA 0.216 4.856 4.640 0.000 0.000 0.251 277 D C -0.776 175.276 176.300 -0.413 0.000 1.188 277 D CA -0.430 53.383 54.000 -0.312 0.000 0.876 277 D CB 0.715 41.426 40.800 -0.149 0.000 1.334 277 D HN 0.143 nan 8.370 nan 0.000 0.540 278 F N 1.339 121.397 119.950 0.180 0.000 2.682 278 F HA 0.036 4.563 4.527 0.000 0.000 0.308 278 F C 2.454 178.364 175.800 0.183 0.000 1.093 278 F CA -0.211 57.984 58.000 0.324 0.000 1.244 278 F CB 0.449 39.633 39.000 0.307 0.000 1.052 278 F HN 0.310 nan 8.300 nan 0.000 0.573 279 S N 0.187 115.981 115.700 0.156 0.000 2.419 279 S HA -0.253 4.217 4.470 0.000 0.000 0.235 279 S C 2.000 176.571 174.600 -0.048 0.000 1.019 279 S CA 1.090 59.330 58.200 0.067 0.000 0.982 279 S CB -0.398 62.816 63.200 0.023 0.000 0.789 279 S HN 0.465 nan 8.310 nan 0.000 0.490 280 K N 0.320 120.573 120.400 -0.246 0.000 2.283 280 K HA 0.036 4.356 4.320 0.000 0.000 0.202 280 K C -0.466 175.831 176.600 -0.505 0.000 1.048 280 K CA 0.469 56.476 56.287 -0.467 0.000 0.948 280 K CB -0.083 31.952 32.500 -0.774 0.000 0.742 280 K HN 0.452 nan 8.250 nan 0.000 0.458 281 F N 1.696 121.708 119.950 0.103 0.000 2.377 281 F HA 0.265 4.793 4.527 0.000 0.000 0.328 281 F C 0.501 176.350 175.800 0.082 0.000 1.094 281 F CA -0.976 57.087 58.000 0.105 0.000 1.093 281 F CB 0.862 39.957 39.000 0.157 0.000 1.214 281 F HN -0.330 nan 8.300 nan 0.000 0.518 282 K N 1.273 121.822 120.400 0.249 0.000 2.202 282 K HA 0.361 4.681 4.320 0.000 0.000 0.264 282 K C -0.360 176.314 176.600 0.123 0.000 1.010 282 K CA -0.529 55.842 56.287 0.140 0.000 0.940 282 K CB 0.628 33.193 32.500 0.108 0.000 0.983 282 K HN 0.553 nan 8.250 nan 0.000 0.475 283 R N 2.411 122.958 120.500 0.078 0.000 2.790 283 R HA 0.169 4.509 4.340 0.000 0.000 0.274 283 R C -0.560 175.760 176.300 0.033 0.000 1.334 283 R CA -0.576 55.555 56.100 0.052 0.000 1.543 283 R CB 0.111 30.438 30.300 0.044 0.000 1.154 283 R HN 0.539 nan 8.270 nan 0.000 0.601 284 N N 2.889 121.607 118.700 0.031 0.000 2.381 284 N HA 0.088 4.828 4.740 0.000 0.000 0.241 284 N C -1.441 174.072 175.510 0.005 0.000 1.279 284 N CA -0.434 52.627 53.050 0.018 0.000 0.896 284 N CB 0.213 38.709 38.487 0.016 0.000 1.118 284 N HN 0.309 nan 8.380 nan 0.000 0.438 285 P HA 0.000 nan 4.420 nan 0.000 0.216 285 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 285 P CB 0.000 31.699 31.700 -0.001 0.000 0.726