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 3hx2_1_H DATA FIRST_RESID 1 DATA SEQUENCE MSSQIRQNYS TDVEAAVNSL VNLYLQASYT YLSLGFYFDR DDVALEGVSH DATA SEQUENCE FFRELAEEKR EGYERLLKMQ NQRGGRALFQ DIKKPAEDEW GKTPDAMKAA DATA SEQUENCE MALEKKLNQA LLDLHALGSA RTDPHLCDFL ETHFLDEEVK LIKKMGDHLT DATA SEQUENCE NLHRLGGPEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 S N -0.165 115.529 115.700 -0.010 0.000 2.643 2 S HA 0.656 5.125 4.470 -0.000 0.000 0.270 2 S C -1.488 173.105 174.600 -0.012 0.000 1.166 2 S CA -0.368 57.825 58.200 -0.011 0.000 0.815 2 S CB 2.172 65.366 63.200 -0.011 0.000 1.139 2 S HN 0.703 nan 8.310 nan 0.000 0.472 3 S N 1.285 116.979 115.700 -0.011 0.000 2.465 3 S HA 0.254 4.724 4.470 -0.000 0.000 0.279 3 S C 0.899 175.491 174.600 -0.014 0.000 1.201 3 S CA -0.369 57.824 58.200 -0.013 0.000 1.053 3 S CB 0.498 63.693 63.200 -0.010 0.000 0.953 3 S HN 0.633 nan 8.310 nan 0.000 0.488 4 Q N 4.794 124.583 119.800 -0.017 0.000 2.280 4 Q HA 0.184 4.524 4.340 -0.000 0.000 0.202 4 Q C 0.862 176.848 176.000 -0.024 0.000 0.903 4 Q CA 0.325 56.117 55.803 -0.018 0.000 0.948 4 Q CB -0.355 28.373 28.738 -0.017 0.000 1.058 4 Q HN 0.908 nan 8.270 nan 0.000 0.493 5 I N -4.152 116.400 120.570 -0.030 0.000 4.557 5 I HA 0.351 4.521 4.170 -0.000 0.000 0.333 5 I C 0.482 176.570 176.117 -0.048 0.000 1.332 5 I CA -0.888 60.386 61.300 -0.043 0.000 1.240 5 I CB 0.352 38.317 38.000 -0.058 0.000 1.312 5 I HN -0.096 nan 8.210 nan 0.000 0.457 6 R N 3.050 123.534 120.500 -0.028 0.000 2.619 6 R HA 0.068 4.407 4.340 -0.000 0.000 0.268 6 R C -0.298 175.997 176.300 -0.008 0.000 0.990 6 R CA 0.982 57.080 56.100 -0.004 0.000 1.092 6 R CB 0.311 30.630 30.300 0.032 0.000 0.935 6 R HN 0.571 nan 8.270 nan 0.000 0.415 7 Q N 3.338 123.138 119.800 -0.000 0.000 2.476 7 Q HA 0.034 4.374 4.340 -0.000 0.000 0.236 7 Q C -1.103 174.904 176.000 0.012 0.000 0.844 7 Q CA -0.333 55.467 55.803 -0.006 0.000 0.972 7 Q CB 0.767 29.484 28.738 -0.034 0.000 1.498 7 Q HN 0.844 nan 8.270 nan 0.000 0.454 8 N N 1.909 120.628 118.700 0.031 0.000 2.828 8 N HA -0.243 4.496 4.740 -0.000 0.000 0.248 8 N C -1.898 173.678 175.510 0.110 0.000 1.044 8 N CA 1.072 54.148 53.050 0.043 0.000 0.851 8 N CB -0.956 37.546 38.487 0.024 0.000 1.136 8 N HN 0.582 nan 8.380 nan 0.000 0.572 9 Y N 1.717 121.979 120.300 -0.063 0.000 2.700 9 Y HA 0.456 5.006 4.550 -0.000 0.000 0.333 9 Y C 0.321 176.187 175.900 -0.057 0.000 1.036 9 Y CA -0.937 57.121 58.100 -0.069 0.000 1.287 9 Y CB -0.137 38.270 38.460 -0.088 0.000 1.132 9 Y HN 0.216 nan 8.280 nan 0.000 0.510 10 S N 1.100 116.674 115.700 -0.210 0.000 2.579 10 S HA 0.015 4.485 4.470 -0.000 0.000 0.275 10 S C 1.371 175.747 174.600 -0.374 0.000 1.345 10 S CA 0.042 58.105 58.200 -0.229 0.000 1.031 10 S CB 1.001 64.108 63.200 -0.155 0.000 0.892 10 S HN 0.735 nan 8.310 nan 0.000 0.529 11 T N -1.697 112.713 114.554 -0.240 0.000 3.035 11 T HA -0.048 4.302 4.350 -0.000 0.000 0.268 11 T C 0.696 175.267 174.700 -0.215 0.000 1.109 11 T CA 1.125 63.086 62.100 -0.232 0.000 1.119 11 T CB -0.615 68.170 68.868 -0.138 0.000 0.900 11 T HN 0.597 nan 8.240 nan 0.000 0.503 12 D N 1.280 121.569 120.400 -0.184 0.000 2.117 12 D HA -0.023 4.617 4.640 -0.000 0.000 0.198 12 D C 2.196 178.396 176.300 -0.166 0.000 0.982 12 D CA 0.720 54.636 54.000 -0.140 0.000 0.828 12 D CB -0.393 40.345 40.800 -0.103 0.000 0.967 12 D HN 0.284 nan 8.370 nan 0.000 0.464 13 V N 0.682 120.451 119.914 -0.242 0.000 2.283 13 V HA -0.184 3.936 4.120 -0.000 0.000 0.243 13 V C 2.355 178.276 176.094 -0.288 0.000 1.039 13 V CA 1.548 63.706 62.300 -0.238 0.000 1.016 13 V CB -0.445 31.230 31.823 -0.246 0.000 0.650 13 V HN 0.237 nan 8.190 nan 0.000 0.449 14 E N 0.258 120.135 120.200 -0.539 0.000 2.147 14 E HA -0.290 4.060 4.350 -0.000 0.000 0.199 14 E C 2.125 178.623 176.600 -0.170 0.000 1.005 14 E CA 1.690 57.862 56.400 -0.379 0.000 0.810 14 E CB -0.107 29.338 29.700 -0.425 0.000 0.736 14 E HN 0.579 nan 8.360 nan 0.000 0.460 15 A N 1.046 123.769 122.820 -0.162 0.000 1.874 15 A HA 0.065 4.385 4.320 -0.000 0.000 0.214 15 A C 2.403 179.943 177.584 -0.073 0.000 1.189 15 A CA 1.458 53.432 52.037 -0.104 0.000 0.615 15 A CB -0.687 18.256 19.000 -0.093 0.000 0.830 15 A HN 0.380 nan 8.150 nan 0.000 0.443 16 A N -0.577 122.201 122.820 -0.070 0.000 1.978 16 A HA -0.009 4.310 4.320 -0.000 0.000 0.220 16 A C 2.212 179.780 177.584 -0.025 0.000 1.170 16 A CA 1.760 53.775 52.037 -0.037 0.000 0.636 16 A CB -0.856 18.124 19.000 -0.033 0.000 0.810 16 A HN 0.358 nan 8.150 nan 0.000 0.448 17 V N 0.656 120.548 119.914 -0.036 0.000 2.343 17 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 17 V C 2.349 178.427 176.094 -0.026 0.000 1.051 17 V CA 2.210 64.497 62.300 -0.022 0.000 1.036 17 V CB -0.838 30.989 31.823 0.007 0.000 0.654 17 V HN 0.563 nan 8.190 nan 0.000 0.451 18 N N 0.015 118.687 118.700 -0.046 0.000 2.166 18 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 18 N C 2.174 177.675 175.510 -0.016 0.000 1.019 18 N CA 1.735 54.748 53.050 -0.063 0.000 0.856 18 N CB -0.382 38.043 38.487 -0.104 0.000 0.993 18 N HN 0.562 nan 8.380 nan 0.000 0.426 19 S N 0.337 116.035 115.700 -0.004 0.000 2.355 19 S HA -0.082 4.388 4.470 -0.000 0.000 0.222 19 S C 1.984 176.623 174.600 0.064 0.000 1.031 19 S CA 0.650 58.865 58.200 0.025 0.000 0.993 19 S CB -0.473 62.738 63.200 0.018 0.000 0.859 19 S HN 0.218 nan 8.310 nan 0.000 0.453 20 L N 1.745 123.004 121.223 0.061 0.000 2.079 20 L HA 0.018 4.357 4.340 -0.000 0.000 0.210 20 L C 2.462 179.432 176.870 0.166 0.000 1.081 20 L CA 1.540 56.448 54.840 0.113 0.000 0.752 20 L CB -0.656 41.425 42.059 0.036 0.000 0.896 20 L HN 0.280 nan 8.230 nan 0.000 0.433 21 V N 0.146 120.119 119.914 0.098 0.000 2.490 21 V HA -0.298 3.822 4.120 -0.000 0.000 0.250 21 V C 2.440 178.637 176.094 0.172 0.000 1.061 21 V CA 1.966 64.353 62.300 0.146 0.000 1.064 21 V CB -0.972 30.912 31.823 0.103 0.000 0.670 21 V HN 0.649 nan 8.190 nan 0.000 0.461 22 N N 0.063 118.844 118.700 0.136 0.000 2.207 22 N HA -0.123 4.617 4.740 -0.000 0.000 0.182 22 N C 1.930 177.525 175.510 0.140 0.000 1.020 22 N CA 1.101 54.217 53.050 0.111 0.000 0.858 22 N CB 0.017 38.554 38.487 0.084 0.000 0.991 22 N HN 0.372 nan 8.380 nan 0.000 0.427 23 L N 0.706 122.036 121.223 0.178 0.000 2.042 23 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 23 L C 1.918 178.912 176.870 0.207 0.000 1.076 23 L CA 1.528 56.474 54.840 0.177 0.000 0.749 23 L CB -0.728 41.454 42.059 0.205 0.000 0.893 23 L HN 0.199 nan 8.230 nan 0.000 0.432 24 Y N -1.254 119.141 120.300 0.159 0.000 2.263 24 Y HA -0.159 4.391 4.550 -0.001 0.000 0.292 24 Y C 2.346 178.422 175.900 0.294 0.000 1.130 24 Y CA 1.204 59.452 58.100 0.246 0.000 1.179 24 Y CB -0.311 38.359 38.460 0.351 0.000 0.998 24 Y HN 0.079 nan 8.280 nan 0.000 0.532 25 L N -0.461 120.968 121.223 0.343 0.000 2.079 25 L HA -0.304 4.036 4.340 -0.000 0.000 0.210 25 L C 2.335 179.293 176.870 0.146 0.000 1.081 25 L CA 1.477 56.409 54.840 0.153 0.000 0.752 25 L CB -0.365 41.623 42.059 -0.118 0.000 0.896 25 L HN 0.318 nan 8.230 nan 0.000 0.433 26 Q N -0.928 118.948 119.800 0.127 0.000 2.020 26 Q HA -0.153 4.186 4.340 -0.000 0.000 0.198 26 Q C 2.402 178.454 176.000 0.086 0.000 0.974 26 Q CA 1.457 57.335 55.803 0.125 0.000 0.829 26 Q CB -0.227 28.563 28.738 0.088 0.000 0.894 26 Q HN 0.553 nan 8.270 nan 0.000 0.433 27 A N 0.242 123.055 122.820 -0.011 0.000 2.024 27 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 27 A C 2.126 179.631 177.584 -0.133 0.000 1.164 27 A CA 1.779 53.698 52.037 -0.197 0.000 0.643 27 A CB -0.649 18.193 19.000 -0.263 0.000 0.806 27 A HN 0.315 nan 8.150 nan 0.000 0.451 28 S N -2.138 113.630 115.700 0.115 0.000 2.368 28 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 28 S C 1.915 176.673 174.600 0.263 0.000 1.029 28 S CA 1.351 59.694 58.200 0.237 0.000 0.988 28 S CB -0.485 62.918 63.200 0.337 0.000 0.838 28 S HN 0.624 nan 8.310 nan 0.000 0.462 29 Y N 2.408 122.753 120.300 0.075 0.000 2.133 29 Y HA -0.030 4.520 4.550 -0.001 0.000 0.287 29 Y C 2.724 178.651 175.900 0.046 0.000 1.134 29 Y CA 1.856 60.000 58.100 0.074 0.000 1.133 29 Y CB -1.233 37.260 38.460 0.055 0.000 0.987 29 Y HN 0.222 nan 8.280 nan 0.000 0.502 30 T N 0.031 114.602 114.554 0.028 0.000 2.778 30 T HA -0.237 4.113 4.350 -0.000 0.000 0.269 30 T C 1.457 175.989 174.700 -0.280 0.000 1.050 30 T CA 1.872 63.872 62.100 -0.167 0.000 1.137 30 T CB -0.454 68.243 68.868 -0.286 0.000 0.860 30 T HN 0.332 nan 8.240 nan 0.000 0.468 31 Y N -0.055 120.169 120.300 -0.127 0.000 2.475 31 Y HA 0.273 4.823 4.550 0.000 0.000 0.289 31 Y C 1.815 177.709 175.900 -0.009 0.000 1.121 31 Y CA -0.637 57.349 58.100 -0.189 0.000 1.257 31 Y CB -0.499 37.886 38.460 -0.125 0.000 1.026 31 Y HN 0.139 nan 8.280 nan 0.000 0.555 32 L N -1.244 120.127 121.223 0.247 0.000 2.109 32 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 32 L C 2.498 179.585 176.870 0.362 0.000 1.086 32 L CA 1.601 56.641 54.840 0.332 0.000 0.760 32 L CB -0.752 41.520 42.059 0.355 0.000 0.910 32 L HN 0.092 nan 8.230 nan 0.000 0.437 33 S N -0.768 115.062 115.700 0.217 0.000 2.338 33 S HA -0.143 4.327 4.470 -0.000 0.000 0.218 33 S C 2.014 176.844 174.600 0.383 0.000 1.032 33 S CA 1.577 59.954 58.200 0.294 0.000 0.999 33 S CB -0.425 62.952 63.200 0.296 0.000 0.905 33 S HN 0.453 nan 8.310 nan 0.000 0.439 34 L N 0.911 122.148 121.223 0.022 0.000 2.081 34 L HA -0.083 4.257 4.340 -0.000 0.000 0.212 34 L C 2.671 179.801 176.870 0.433 0.000 1.080 34 L CA 1.349 56.086 54.840 -0.170 0.000 0.754 34 L CB -0.819 40.707 42.059 -0.888 0.000 0.893 34 L HN 0.501 nan 8.230 nan 0.000 0.433 35 G N -1.157 107.861 108.800 0.364 0.000 2.408 35 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 35 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 35 G C 1.326 176.358 174.900 0.220 0.000 1.150 35 G CA 0.326 45.620 45.100 0.323 0.000 0.776 35 G HN 0.270 nan 8.290 nan 0.000 0.542 36 F N -1.041 119.101 119.950 0.320 0.000 2.710 36 F HA 0.197 4.724 4.527 -0.000 0.000 0.298 36 F C 2.069 178.050 175.800 0.302 0.000 1.137 36 F CA 0.029 58.188 58.000 0.266 0.000 1.444 36 F CB 0.029 39.147 39.000 0.197 0.000 1.111 36 F HN 0.239 nan 8.300 nan 0.000 0.580 37 Y N -0.732 119.793 120.300 0.375 0.000 2.263 37 Y HA -0.149 4.400 4.550 -0.001 0.000 0.292 37 Y C 1.419 177.379 175.900 0.100 0.000 1.130 37 Y CA 1.535 59.777 58.100 0.236 0.000 1.179 37 Y CB -0.553 38.093 38.460 0.310 0.000 0.998 37 Y HN -0.023 nan 8.280 nan 0.000 0.532 38 F N 0.197 120.357 119.950 0.349 0.000 2.804 38 F HA 0.067 4.594 4.527 -0.000 0.000 0.303 38 F C 1.311 177.140 175.800 0.049 0.000 1.154 38 F CA 0.772 58.870 58.000 0.164 0.000 1.401 38 F CB -0.044 39.108 39.000 0.252 0.000 1.106 38 F HN 0.143 nan 8.300 nan 0.000 0.568 39 D N -0.532 119.972 120.400 0.175 0.000 2.398 39 D HA 0.047 4.687 4.640 -0.000 0.000 0.210 39 D C 0.727 177.067 176.300 0.067 0.000 1.094 39 D CA 0.066 54.123 54.000 0.095 0.000 0.839 39 D CB 0.339 41.163 40.800 0.041 0.000 0.963 39 D HN -0.068 nan 8.370 nan 0.000 0.506 40 R N 0.841 121.346 120.500 0.008 0.000 2.537 40 R HA 0.067 4.407 4.340 -0.000 0.000 0.280 40 R C 0.874 177.144 176.300 -0.049 0.000 1.058 40 R CA 0.417 56.491 56.100 -0.043 0.000 1.057 40 R CB 0.731 30.926 30.300 -0.175 0.000 0.973 40 R HN 0.307 nan 8.270 nan 0.000 0.438 41 D N 1.380 121.767 120.400 -0.022 0.000 2.221 41 D HA -0.212 4.428 4.640 -0.000 0.000 0.204 41 D C 0.711 176.988 176.300 -0.039 0.000 0.982 41 D CA 1.384 55.374 54.000 -0.018 0.000 0.857 41 D CB 0.025 40.822 40.800 -0.005 0.000 0.934 41 D HN 0.598 nan 8.370 nan 0.000 0.475 42 D N -0.054 120.304 120.400 -0.070 0.000 2.370 42 D HA -0.002 4.638 4.640 -0.000 0.000 0.230 42 D C 1.047 177.273 176.300 -0.123 0.000 1.143 42 D CA -0.095 53.856 54.000 -0.081 0.000 0.834 42 D CB 0.723 41.476 40.800 -0.078 0.000 0.944 42 D HN 0.356 nan 8.370 nan 0.000 0.504 43 V N -0.193 119.642 119.914 -0.131 0.000 3.359 43 V HA 0.237 4.357 4.120 -0.000 0.000 0.204 43 V C 0.980 177.066 176.094 -0.013 0.000 1.410 43 V CA 0.228 62.441 62.300 -0.145 0.000 1.303 43 V CB -0.275 31.304 31.823 -0.406 0.000 1.198 43 V HN 0.307 nan 8.190 nan 0.000 0.531 44 A N 1.325 124.145 122.820 -0.000 0.000 2.311 44 A HA -0.227 4.093 4.320 -0.000 0.000 0.284 44 A C 0.181 177.814 177.584 0.081 0.000 1.409 44 A CA 1.132 53.194 52.037 0.042 0.000 0.764 44 A CB -1.762 17.249 19.000 0.017 0.000 1.095 44 A HN 0.528 nan 8.150 nan 0.000 0.369 45 L N 0.301 121.623 121.223 0.165 0.000 2.719 45 L HA 0.186 4.526 4.340 -0.000 0.000 0.236 45 L C 1.602 178.519 176.870 0.079 0.000 1.221 45 L CA -0.029 54.898 54.840 0.144 0.000 1.048 45 L CB 0.444 42.667 42.059 0.273 0.000 1.364 45 L HN 0.742 nan 8.230 nan 0.000 0.447 46 E N 1.440 121.664 120.200 0.041 0.000 2.169 46 E HA -0.254 4.096 4.350 -0.000 0.000 0.202 46 E C 1.819 178.411 176.600 -0.014 0.000 1.016 46 E CA 1.800 58.208 56.400 0.014 0.000 0.817 46 E CB 0.304 29.999 29.700 -0.009 0.000 0.736 46 E HN 0.798 nan 8.360 nan 0.000 0.462 47 G N 0.467 109.234 108.800 -0.056 0.000 2.453 47 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.215 47 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.215 47 G C 1.670 176.494 174.900 -0.126 0.000 1.201 47 G CA 1.051 46.097 45.100 -0.089 0.000 0.784 47 G HN 0.252 nan 8.290 nan 0.000 0.545 48 V N 0.850 120.607 119.914 -0.261 0.000 2.490 48 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 48 V C 3.003 178.880 176.094 -0.361 0.000 1.061 48 V CA 2.065 64.052 62.300 -0.521 0.000 1.064 48 V CB -0.224 31.072 31.823 -0.878 0.000 0.670 48 V HN 0.481 nan 8.190 nan 0.000 0.461 49 S N -0.802 114.841 115.700 -0.096 0.000 2.343 49 S HA -0.286 4.184 4.470 -0.000 0.000 0.219 49 S C 2.145 176.767 174.600 0.037 0.000 1.033 49 S CA 1.817 60.052 58.200 0.059 0.000 1.014 49 S CB -0.538 62.709 63.200 0.078 0.000 0.915 49 S HN 0.765 nan 8.310 nan 0.000 0.435 50 H N -0.593 118.437 119.070 -0.065 0.000 2.319 50 H HA -0.167 4.388 4.556 -0.001 0.000 0.297 50 H C 2.118 177.412 175.328 -0.057 0.000 1.097 50 H CA 2.092 58.104 56.048 -0.060 0.000 1.285 50 H CB -0.594 29.137 29.762 -0.053 0.000 1.368 50 H HN 0.572 nan 8.280 nan 0.000 0.495 51 F N 0.711 120.537 119.950 -0.207 0.000 2.065 51 F HA -0.257 4.269 4.527 -0.001 0.000 0.298 51 F C 2.177 177.777 175.800 -0.334 0.000 1.112 51 F CA 1.889 59.687 58.000 -0.336 0.000 1.212 51 F CB -0.943 37.766 39.000 -0.484 0.000 0.975 51 F HN 0.082 nan 8.300 nan 0.000 0.476 52 F N -0.061 119.808 119.950 -0.135 0.000 2.407 52 F HA -0.050 4.476 4.527 -0.000 0.000 0.299 52 F C 2.418 178.046 175.800 -0.286 0.000 1.097 52 F CA 0.387 58.210 58.000 -0.294 0.000 1.422 52 F CB -0.280 38.690 39.000 -0.051 0.000 1.067 52 F HN -0.142 nan 8.300 nan 0.000 0.539 53 R N 0.311 120.774 120.500 -0.062 0.000 2.153 53 R HA -0.095 4.245 4.340 -0.000 0.000 0.218 53 R C 1.834 178.015 176.300 -0.199 0.000 1.072 53 R CA 0.938 56.984 56.100 -0.090 0.000 0.990 53 R CB -0.221 30.014 30.300 -0.110 0.000 0.889 53 R HN 0.381 nan 8.270 nan 0.000 0.452 54 E N 0.714 120.698 120.200 -0.361 0.000 2.072 54 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 54 E C 2.001 178.390 176.600 -0.352 0.000 0.985 54 E CA 0.793 56.965 56.400 -0.381 0.000 0.801 54 E CB 0.038 29.457 29.700 -0.469 0.000 0.750 54 E HN 0.255 nan 8.360 nan 0.000 0.452 55 L N 0.473 121.395 121.223 -0.502 0.000 2.131 55 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 55 L C 2.486 179.184 176.870 -0.286 0.000 1.092 55 L CA 0.870 55.366 54.840 -0.574 0.000 0.759 55 L CB -0.430 40.931 42.059 -1.163 0.000 0.903 55 L HN 0.158 nan 8.230 nan 0.000 0.435 56 A N -0.621 122.119 122.820 -0.134 0.000 2.066 56 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 56 A C 2.092 179.696 177.584 0.034 0.000 1.157 56 A CA 1.343 53.439 52.037 0.097 0.000 0.670 56 A CB -0.220 18.878 19.000 0.164 0.000 0.804 56 A HN 0.287 nan 8.150 nan 0.000 0.453 57 E N -0.218 119.951 120.200 -0.052 0.000 2.442 57 E HA 0.042 4.392 4.350 -0.000 0.000 0.195 57 E C 1.712 178.259 176.600 -0.090 0.000 1.030 57 E CA 0.573 56.935 56.400 -0.063 0.000 0.869 57 E CB -0.035 29.622 29.700 -0.073 0.000 0.857 57 E HN 0.700 nan 8.360 nan 0.000 0.505 58 E N -0.343 119.798 120.200 -0.099 0.000 2.122 58 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 58 E C 1.447 178.036 176.600 -0.017 0.000 0.977 58 E CA 0.503 56.849 56.400 -0.089 0.000 0.820 58 E CB 0.225 29.849 29.700 -0.127 0.000 0.770 58 E HN -0.037 nan 8.360 nan 0.000 0.462 59 K N 0.777 121.201 120.400 0.040 0.000 2.217 59 K HA -0.085 4.235 4.320 -0.000 0.000 0.202 59 K C 1.942 178.576 176.600 0.058 0.000 1.051 59 K CA 0.619 57.011 56.287 0.176 0.000 0.952 59 K CB -0.184 32.419 32.500 0.170 0.000 0.736 59 K HN 0.063 nan 8.250 nan 0.000 0.453 60 R N 1.593 121.978 120.500 -0.192 0.000 2.075 60 R HA -0.084 4.255 4.340 -0.000 0.000 0.232 60 R C 1.584 177.479 176.300 -0.674 0.000 1.126 60 R CA 1.405 57.066 56.100 -0.731 0.000 0.963 60 R CB 0.050 30.134 30.300 -0.359 0.000 0.858 60 R HN 0.205 nan 8.270 nan 0.000 0.435 61 E N -0.863 119.174 120.200 -0.272 0.000 2.268 61 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 61 E C 1.713 178.258 176.600 -0.093 0.000 0.995 61 E CA 0.810 57.111 56.400 -0.165 0.000 0.836 61 E CB 0.006 29.634 29.700 -0.119 0.000 0.763 61 E HN 0.580 nan 8.360 nan 0.000 0.491 62 G N 1.185 109.981 108.800 -0.006 0.000 2.404 62 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.214 62 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.214 62 G C 1.464 176.467 174.900 0.171 0.000 1.189 62 G CA 0.883 46.077 45.100 0.156 0.000 0.789 62 G HN 0.397 nan 8.290 nan 0.000 0.533 63 Y N 0.578 120.987 120.300 0.182 0.000 2.421 63 Y HA 0.227 4.777 4.550 0.000 0.000 0.292 63 Y C 2.104 178.089 175.900 0.142 0.000 1.136 63 Y CA 0.848 59.025 58.100 0.127 0.000 1.255 63 Y CB -0.455 38.135 38.460 0.217 0.000 0.991 63 Y HN 0.290 nan 8.280 nan 0.000 0.552 64 E N 0.560 120.897 120.200 0.230 0.000 2.216 64 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 64 E C 2.111 178.815 176.600 0.174 0.000 0.988 64 E CA 0.470 57.001 56.400 0.219 0.000 0.834 64 E CB -0.050 29.681 29.700 0.053 0.000 0.772 64 E HN 0.536 nan 8.360 nan 0.000 0.479 65 R N 0.753 121.360 120.500 0.179 0.000 2.075 65 R HA -0.015 4.325 4.340 -0.000 0.000 0.226 65 R C 2.383 178.887 176.300 0.339 0.000 1.114 65 R CA 0.490 56.726 56.100 0.227 0.000 0.972 65 R CB -0.013 30.415 30.300 0.213 0.000 0.869 65 R HN 0.103 nan 8.270 nan 0.000 0.437 66 L N 0.746 122.173 121.223 0.340 0.000 2.042 66 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 66 L C 2.352 179.276 176.870 0.089 0.000 1.076 66 L CA 1.281 56.246 54.840 0.209 0.000 0.749 66 L CB -0.394 41.717 42.059 0.086 0.000 0.893 66 L HN 0.291 nan 8.230 nan 0.000 0.432 67 L N -0.446 120.859 121.223 0.136 0.000 2.056 67 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 67 L C 2.606 179.502 176.870 0.043 0.000 1.078 67 L CA 1.031 55.926 54.840 0.092 0.000 0.749 67 L CB -0.446 41.721 42.059 0.179 0.000 0.901 67 L HN 0.165 nan 8.230 nan 0.000 0.433 68 K N 0.098 120.536 120.400 0.064 0.000 2.209 68 K HA -0.169 4.150 4.320 -0.000 0.000 0.204 68 K C 2.022 178.597 176.600 -0.041 0.000 1.048 68 K CA 1.247 57.551 56.287 0.027 0.000 0.940 68 K CB -0.093 32.439 32.500 0.054 0.000 0.729 68 K HN 0.098 nan 8.250 nan 0.000 0.451 69 M N 0.035 119.576 119.600 -0.099 0.000 2.447 69 M HA -0.052 4.427 4.480 -0.000 0.000 0.264 69 M C 1.716 177.840 176.300 -0.295 0.000 1.095 69 M CA 1.430 56.562 55.300 -0.280 0.000 1.125 69 M CB -0.058 32.110 32.600 -0.720 0.000 1.389 69 M HN 0.169 nan 8.290 nan 0.000 0.459 70 Q N 1.126 120.818 119.800 -0.179 0.000 2.046 70 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 70 Q C 1.574 177.497 176.000 -0.129 0.000 0.975 70 Q CA 2.141 57.875 55.803 -0.115 0.000 0.836 70 Q CB -0.264 28.449 28.738 -0.043 0.000 0.896 70 Q HN 0.460 nan 8.270 nan 0.000 0.428 71 N N -0.203 118.438 118.700 -0.097 0.000 2.166 71 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 71 N C 1.532 176.968 175.510 -0.123 0.000 1.019 71 N CA 1.235 54.236 53.050 -0.082 0.000 0.856 71 N CB -0.068 38.392 38.487 -0.044 0.000 0.993 71 N HN 0.392 nan 8.380 nan 0.000 0.426 72 Q N -0.266 119.437 119.800 -0.162 0.000 2.119 72 Q HA 0.032 4.371 4.340 -0.000 0.000 0.201 72 Q C 0.958 176.789 176.000 -0.282 0.000 0.972 72 Q CA 0.774 56.466 55.803 -0.185 0.000 0.847 72 Q CB 0.131 28.774 28.738 -0.158 0.000 0.903 72 Q HN 0.222 nan 8.270 nan 0.000 0.433 73 R N -0.492 119.743 120.500 -0.441 0.000 2.320 73 R HA 0.073 4.413 4.340 -0.000 0.000 0.211 73 R C 1.009 177.085 176.300 -0.373 0.000 0.931 73 R CA 0.640 56.358 56.100 -0.637 0.000 1.071 73 R CB 0.207 29.651 30.300 -1.426 0.000 1.025 73 R HN 0.457 nan 8.270 nan 0.000 0.495 74 G N -0.024 108.659 108.800 -0.196 0.000 2.179 74 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 74 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 74 G C 0.616 175.535 174.900 0.031 0.000 0.977 74 G CA 0.191 45.255 45.100 -0.061 0.000 0.641 74 G HN 0.598 nan 8.290 nan 0.000 0.533 75 G N -0.814 108.042 108.800 0.093 0.000 2.684 75 G HA2 0.516 4.475 3.960 -0.000 0.000 0.255 75 G HA3 0.516 4.475 3.960 -0.000 0.000 0.255 75 G C -0.060 174.860 174.900 0.033 0.000 1.219 75 G CA -0.406 44.802 45.100 0.180 0.000 0.901 75 G HN 0.349 nan 8.290 nan 0.000 0.548 76 R N -0.372 120.125 120.500 -0.006 0.000 2.476 76 R HA 0.495 4.835 4.340 -0.000 0.000 0.305 76 R C -0.024 176.200 176.300 -0.127 0.000 0.965 76 R CA -0.841 55.223 56.100 -0.060 0.000 0.867 76 R CB 1.377 31.644 30.300 -0.054 0.000 1.176 76 R HN 0.665 nan 8.270 nan 0.000 0.447 77 A N 3.648 126.357 122.820 -0.186 0.000 2.522 77 A HA 0.201 4.521 4.320 -0.000 0.000 0.256 77 A C -0.246 177.048 177.584 -0.484 0.000 1.086 77 A CA 0.059 51.860 52.037 -0.394 0.000 0.763 77 A CB -0.088 18.642 19.000 -0.451 0.000 1.024 77 A HN 0.508 nan 8.150 nan 0.000 0.502 78 L N 4.742 125.655 121.223 -0.517 0.000 2.401 78 L HA 0.583 4.922 4.340 -0.000 0.000 0.263 78 L C -1.315 175.361 176.870 -0.323 0.000 1.004 78 L CA -0.243 54.390 54.840 -0.344 0.000 0.881 78 L CB 0.353 42.307 42.059 -0.174 0.000 1.219 78 L HN 0.547 nan 8.230 nan 0.000 0.441 79 F N 2.785 122.714 119.950 -0.035 0.000 2.399 79 F HA 0.526 5.053 4.527 -0.001 0.000 0.342 79 F C 0.872 176.647 175.800 -0.042 0.000 1.106 79 F CA -0.051 57.920 58.000 -0.048 0.000 1.196 79 F CB 0.678 39.641 39.000 -0.061 0.000 1.163 79 F HN 0.435 nan 8.300 nan 0.000 0.547 80 Q N 0.721 120.630 119.800 0.180 0.000 2.712 80 Q HA 0.313 4.653 4.340 -0.000 0.000 0.267 80 Q C -0.971 175.057 176.000 0.047 0.000 1.062 80 Q CA -0.860 54.992 55.803 0.082 0.000 0.888 80 Q CB 1.059 29.829 28.738 0.053 0.000 1.374 80 Q HN 0.452 nan 8.270 nan 0.000 0.498 81 D N 0.738 121.150 120.400 0.021 0.000 2.341 81 D HA 0.264 4.904 4.640 -0.000 0.000 0.245 81 D C -0.218 176.077 176.300 -0.008 0.000 1.106 81 D CA 0.109 54.107 54.000 -0.003 0.000 0.905 81 D CB 0.601 41.403 40.800 0.004 0.000 1.202 81 D HN 0.250 nan 8.370 nan 0.000 0.426 82 I N 2.696 123.239 120.570 -0.045 0.000 2.297 82 I HA 0.091 4.261 4.170 -0.000 0.000 0.291 82 I C 0.760 176.893 176.117 0.026 0.000 1.033 82 I CA -0.852 60.420 61.300 -0.046 0.000 1.253 82 I CB 0.545 38.439 38.000 -0.178 0.000 1.396 82 I HN -0.115 nan 8.210 nan 0.000 0.476 83 K N 6.664 127.110 120.400 0.077 0.000 2.448 83 K HA 0.050 4.370 4.320 -0.000 0.000 0.278 83 K C 0.219 176.960 176.600 0.234 0.000 1.009 83 K CA -0.073 56.283 56.287 0.115 0.000 0.995 83 K CB 0.735 33.284 32.500 0.082 0.000 0.917 83 K HN 0.627 nan 8.250 nan 0.000 0.481 84 K N 2.634 123.170 120.400 0.225 0.000 2.276 84 K HA 0.214 4.534 4.320 -0.000 0.000 0.259 84 K C -2.288 174.351 176.600 0.066 0.000 1.001 84 K CA -1.289 55.131 56.287 0.221 0.000 0.927 84 K CB -0.323 32.242 32.500 0.107 0.000 0.969 84 K HN 0.158 nan 8.250 nan 0.000 0.490 85 P HA -0.079 nan 4.420 nan 0.000 0.269 85 P C 0.075 177.363 177.300 -0.020 0.000 1.217 85 P CA 0.074 63.178 63.100 0.007 0.000 0.783 85 P CB 0.605 32.333 31.700 0.047 0.000 0.898 86 A N 1.544 124.382 122.820 0.030 0.000 2.024 86 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 86 A C 0.769 178.202 177.584 -0.253 0.000 1.164 86 A CA 1.596 53.598 52.037 -0.059 0.000 0.643 86 A CB -0.380 18.634 19.000 0.024 0.000 0.806 86 A HN 0.556 nan 8.150 nan 0.000 0.451 87 E N -1.885 117.985 120.200 -0.550 0.000 2.429 87 E HA 0.295 4.645 4.350 -0.000 0.000 0.276 87 E C -0.918 175.217 176.600 -0.774 0.000 0.953 87 E CA -0.607 55.321 56.400 -0.787 0.000 0.787 87 E CB 0.951 29.900 29.700 -1.251 0.000 1.307 87 E HN 0.172 nan 8.360 nan 0.000 0.458 88 D N 0.358 120.412 120.400 -0.578 0.000 2.423 88 D HA 0.088 4.728 4.640 -0.000 0.000 0.212 88 D C -0.453 175.626 176.300 -0.369 0.000 1.060 88 D CA 0.643 54.424 54.000 -0.364 0.000 0.872 88 D CB 1.157 41.842 40.800 -0.192 0.000 1.012 88 D HN 0.313 nan 8.370 nan 0.000 0.503 89 E N -0.628 119.251 120.200 -0.536 0.000 2.246 89 E HA 0.201 4.551 4.350 -0.000 0.000 0.266 89 E C -0.582 175.586 176.600 -0.720 0.000 0.880 89 E CA -0.505 55.682 56.400 -0.354 0.000 0.762 89 E CB 1.640 31.322 29.700 -0.030 0.000 1.180 89 E HN 0.008 nan 8.360 nan 0.000 0.416 90 W N 2.672 123.415 121.300 -0.930 0.000 3.290 90 W HA 0.285 4.945 4.660 0.000 0.000 0.287 90 W C 1.217 177.531 176.519 -0.343 0.000 1.288 90 W CA 0.414 57.342 57.345 -0.696 0.000 1.725 90 W CB 0.541 29.531 29.460 -0.783 0.000 1.103 90 W HN 0.908 nan 8.180 nan 0.000 0.670 91 G N 1.184 109.989 108.800 0.009 0.000 2.512 91 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.254 91 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.254 91 G C -0.019 175.035 174.900 0.255 0.000 1.199 91 G CA -0.382 44.818 45.100 0.167 0.000 0.941 91 G HN 0.098 nan 8.290 nan 0.000 0.569 92 K N 0.072 120.612 120.400 0.233 0.000 2.087 92 K HA 0.549 4.869 4.320 -0.000 0.000 0.255 92 K C 1.824 178.662 176.600 0.396 0.000 0.988 92 K CA 0.033 56.486 56.287 0.276 0.000 0.915 92 K CB 0.746 33.355 32.500 0.182 0.000 1.043 92 K HN 0.510 nan 8.250 nan 0.000 0.457 93 T N 1.968 116.798 114.554 0.460 0.000 2.620 93 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 93 T C -1.105 173.741 174.700 0.243 0.000 1.044 93 T CA 1.696 64.024 62.100 0.380 0.000 1.161 93 T CB -0.963 67.988 68.868 0.138 0.000 0.862 93 T HN 0.514 nan 8.240 nan 0.000 0.438 94 P HA -0.050 nan 4.420 nan 0.000 0.218 94 P C 1.115 178.517 177.300 0.171 0.000 1.148 94 P CA 1.043 64.229 63.100 0.143 0.000 0.822 94 P CB -0.084 31.689 31.700 0.122 0.000 0.784 95 D N -0.816 119.705 120.400 0.202 0.000 2.123 95 D HA -0.076 4.564 4.640 -0.000 0.000 0.200 95 D C 1.971 178.412 176.300 0.234 0.000 0.976 95 D CA 1.382 55.500 54.000 0.197 0.000 0.831 95 D CB -0.524 40.388 40.800 0.188 0.000 0.974 95 D HN 0.078 nan 8.370 nan 0.000 0.469 96 A N 0.815 123.822 122.820 0.313 0.000 1.930 96 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 96 A C 2.127 179.869 177.584 0.262 0.000 1.175 96 A CA 1.218 53.431 52.037 0.293 0.000 0.627 96 A CB -0.394 18.942 19.000 0.559 0.000 0.815 96 A HN 0.099 nan 8.150 nan 0.000 0.443 97 M N 0.060 119.848 119.600 0.314 0.000 2.175 97 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 97 M C 1.759 178.177 176.300 0.198 0.000 1.063 97 M CA 1.654 57.130 55.300 0.294 0.000 1.119 97 M CB -0.408 32.296 32.600 0.173 0.000 1.377 97 M HN 0.353 nan 8.290 nan 0.000 0.415 98 K N -0.824 119.669 120.400 0.155 0.000 2.148 98 K HA 0.004 4.324 4.320 -0.000 0.000 0.204 98 K C 1.868 178.527 176.600 0.099 0.000 1.050 98 K CA 1.176 57.532 56.287 0.116 0.000 0.942 98 K CB -0.261 32.302 32.500 0.105 0.000 0.724 98 K HN 0.412 nan 8.250 nan 0.000 0.446 99 A N 1.155 124.033 122.820 0.098 0.000 2.014 99 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 99 A C 2.239 179.806 177.584 -0.027 0.000 1.163 99 A CA 1.442 53.511 52.037 0.054 0.000 0.652 99 A CB -0.312 18.745 19.000 0.095 0.000 0.808 99 A HN 0.296 nan 8.150 nan 0.000 0.449 100 A N -0.561 122.269 122.820 0.018 0.000 1.898 100 A HA 0.032 4.352 4.320 -0.000 0.000 0.214 100 A C 2.172 179.839 177.584 0.137 0.000 1.183 100 A CA 1.723 53.824 52.037 0.107 0.000 0.622 100 A CB -0.485 18.719 19.000 0.341 0.000 0.824 100 A HN 0.577 nan 8.150 nan 0.000 0.444 101 M N 0.274 119.953 119.600 0.132 0.000 2.117 101 M HA -0.073 4.406 4.480 -0.000 0.000 0.262 101 M C 2.055 178.393 176.300 0.063 0.000 1.065 101 M CA 2.014 57.374 55.300 0.100 0.000 1.114 101 M CB -0.258 32.395 32.600 0.089 0.000 1.361 101 M HN 0.333 nan 8.290 nan 0.000 0.408 102 A N -0.152 122.698 122.820 0.049 0.000 1.968 102 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 102 A C 2.062 179.653 177.584 0.012 0.000 1.169 102 A CA 1.481 53.537 52.037 0.032 0.000 0.638 102 A CB -1.003 18.018 19.000 0.034 0.000 0.812 102 A HN 0.597 nan 8.150 nan 0.000 0.446 103 L N -0.201 121.014 121.223 -0.013 0.000 2.046 103 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 103 L C 2.197 179.047 176.870 -0.034 0.000 1.077 103 L CA 2.128 56.930 54.840 -0.064 0.000 0.747 103 L CB -0.438 41.511 42.059 -0.183 0.000 0.896 103 L HN 0.337 nan 8.230 nan 0.000 0.432 104 E N -0.041 120.170 120.200 0.017 0.000 2.072 104 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 104 E C 2.199 178.819 176.600 0.033 0.000 0.985 104 E CA 1.031 57.451 56.400 0.033 0.000 0.801 104 E CB -0.217 29.524 29.700 0.069 0.000 0.750 104 E HN 0.535 nan 8.360 nan 0.000 0.452 105 K N 0.883 121.304 120.400 0.034 0.000 2.209 105 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 105 K C 2.179 178.799 176.600 0.034 0.000 1.048 105 K CA 0.838 57.146 56.287 0.035 0.000 0.940 105 K CB -0.004 32.515 32.500 0.031 0.000 0.729 105 K HN -0.025 nan 8.250 nan 0.000 0.451 106 K N 1.170 121.585 120.400 0.025 0.000 2.001 106 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 106 K C 2.100 178.725 176.600 0.041 0.000 1.048 106 K CA 0.859 57.161 56.287 0.025 0.000 0.932 106 K CB 0.002 32.508 32.500 0.009 0.000 0.715 106 K HN 0.047 nan 8.250 nan 0.000 0.437 107 L N 1.055 122.295 121.223 0.029 0.000 2.017 107 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 107 L C 2.389 179.337 176.870 0.129 0.000 1.073 107 L CA 1.492 56.373 54.840 0.069 0.000 0.745 107 L CB -0.717 41.323 42.059 -0.031 0.000 0.894 107 L HN 0.343 nan 8.230 nan 0.000 0.432 108 N N 0.056 118.817 118.700 0.101 0.000 2.069 108 N HA -0.280 4.460 4.740 -0.000 0.000 0.191 108 N C 1.879 177.442 175.510 0.088 0.000 1.031 108 N CA 1.479 54.591 53.050 0.104 0.000 0.852 108 N CB -0.073 38.457 38.487 0.072 0.000 1.018 108 N HN 0.128 nan 8.380 nan 0.000 0.423 109 Q N -0.168 119.673 119.800 0.069 0.000 2.170 109 Q HA 0.077 4.417 4.340 -0.000 0.000 0.203 109 Q C 1.746 177.787 176.000 0.069 0.000 0.976 109 Q CA 1.693 57.531 55.803 0.059 0.000 0.858 109 Q CB -0.564 28.202 28.738 0.046 0.000 0.907 109 Q HN 0.483 nan 8.270 nan 0.000 0.433 110 A N -0.432 122.439 122.820 0.085 0.000 1.929 110 A HA -0.051 4.268 4.320 -0.000 0.000 0.216 110 A C 2.007 179.648 177.584 0.095 0.000 1.176 110 A CA 0.975 53.066 52.037 0.091 0.000 0.628 110 A CB -0.492 18.578 19.000 0.116 0.000 0.816 110 A HN 0.421 nan 8.150 nan 0.000 0.444 111 L N -0.631 120.662 121.223 0.115 0.000 2.027 111 L HA -0.136 4.203 4.340 -0.000 0.000 0.206 111 L C 2.536 179.468 176.870 0.104 0.000 1.074 111 L CA 1.022 55.924 54.840 0.103 0.000 0.745 111 L CB -0.604 41.538 42.059 0.139 0.000 0.898 111 L HN 0.356 nan 8.230 nan 0.000 0.433 112 L N -0.344 120.932 121.223 0.089 0.000 2.079 112 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 112 L C 2.183 179.116 176.870 0.105 0.000 1.081 112 L CA 1.132 56.020 54.840 0.080 0.000 0.752 112 L CB -0.642 41.446 42.059 0.048 0.000 0.896 112 L HN 0.293 nan 8.230 nan 0.000 0.433 113 D N -0.173 120.277 120.400 0.083 0.000 2.144 113 D HA -0.159 4.481 4.640 -0.000 0.000 0.200 113 D C 2.017 178.360 176.300 0.072 0.000 0.978 113 D CA 0.934 54.976 54.000 0.070 0.000 0.833 113 D CB -0.080 40.752 40.800 0.053 0.000 0.961 113 D HN 0.124 nan 8.370 nan 0.000 0.470 114 L N 0.222 121.492 121.223 0.078 0.000 2.156 114 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 114 L C 2.063 178.984 176.870 0.085 0.000 1.095 114 L CA 1.667 56.545 54.840 0.062 0.000 0.770 114 L CB -0.554 41.534 42.059 0.048 0.000 0.914 114 L HN 0.153 nan 8.230 nan 0.000 0.439 115 H N -0.454 118.637 119.070 0.035 0.000 2.395 115 H HA -0.018 4.538 4.556 -0.000 0.000 0.299 115 H C 1.895 177.245 175.328 0.037 0.000 1.070 115 H CA 1.307 57.382 56.048 0.044 0.000 1.356 115 H CB 0.327 30.116 29.762 0.046 0.000 1.401 115 H HN 0.436 nan 8.280 nan 0.000 0.524 116 A N 1.148 124.065 122.820 0.160 0.000 1.930 116 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 116 A C 2.529 180.123 177.584 0.015 0.000 1.175 116 A CA 1.193 53.288 52.037 0.097 0.000 0.627 116 A CB -0.797 18.259 19.000 0.092 0.000 0.815 116 A HN 0.415 nan 8.150 nan 0.000 0.443 117 L N -0.035 121.194 121.223 0.009 0.000 2.131 117 L HA -0.018 4.322 4.340 -0.000 0.000 0.210 117 L C 2.338 179.185 176.870 -0.038 0.000 1.092 117 L CA 2.009 56.841 54.840 -0.013 0.000 0.759 117 L CB -0.637 41.415 42.059 -0.012 0.000 0.903 117 L HN 0.309 nan 8.230 nan 0.000 0.435 118 G N -2.099 106.661 108.800 -0.067 0.000 2.421 118 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 118 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 118 G C 1.619 176.453 174.900 -0.110 0.000 1.143 118 G CA 0.732 45.776 45.100 -0.093 0.000 0.784 118 G HN 0.420 nan 8.290 nan 0.000 0.541 119 S N 0.871 116.490 115.700 -0.135 0.000 2.345 119 S HA 0.001 4.471 4.470 -0.000 0.000 0.220 119 S C 2.803 177.381 174.600 -0.036 0.000 1.031 119 S CA 1.193 59.342 58.200 -0.084 0.000 0.996 119 S CB -0.386 62.791 63.200 -0.038 0.000 0.882 119 S HN 0.535 nan 8.310 nan 0.000 0.445 120 A N 1.361 124.166 122.820 -0.025 0.000 2.024 120 A HA -0.063 4.257 4.320 -0.000 0.000 0.220 120 A C 1.856 179.428 177.584 -0.019 0.000 1.164 120 A CA 1.128 53.156 52.037 -0.015 0.000 0.643 120 A CB -0.232 18.761 19.000 -0.011 0.000 0.806 120 A HN 0.259 nan 8.150 nan 0.000 0.451 121 R N -0.062 120.422 120.500 -0.026 0.000 2.359 121 R HA 0.055 4.395 4.340 -0.000 0.000 0.231 121 R C 0.471 176.764 176.300 -0.013 0.000 0.913 121 R CA 0.890 56.976 56.100 -0.023 0.000 1.075 121 R CB -1.169 29.111 30.300 -0.033 0.000 1.087 121 R HN 0.762 nan 8.270 nan 0.000 0.515 122 T N -0.439 114.106 114.554 -0.015 0.000 3.433 122 T HA -0.208 4.142 4.350 -0.000 0.000 0.412 122 T C -0.308 174.396 174.700 0.006 0.000 0.768 122 T CA 0.742 62.838 62.100 -0.006 0.000 2.077 122 T CB -1.479 67.389 68.868 0.000 0.000 1.700 122 T HN 0.149 nan 8.240 nan 0.000 0.666 123 D N 2.300 122.703 120.400 0.004 0.000 2.485 123 D HA 0.290 4.930 4.640 -0.000 0.000 0.256 123 D C -0.573 175.751 176.300 0.041 0.000 1.141 123 D CA -2.257 51.768 54.000 0.041 0.000 0.942 123 D CB 1.428 42.267 40.800 0.064 0.000 1.003 123 D HN 0.313 nan 8.370 nan 0.000 0.507 124 P HA -0.185 nan 4.420 nan 0.000 0.218 124 P C 1.355 178.717 177.300 0.103 0.000 1.149 124 P CA 0.855 63.989 63.100 0.056 0.000 0.817 124 P CB 0.240 31.974 31.700 0.055 0.000 0.785 125 H N 0.464 119.551 119.070 0.028 0.000 2.395 125 H HA -0.057 4.499 4.556 -0.000 0.000 0.299 125 H C 1.938 177.311 175.328 0.074 0.000 1.070 125 H CA 0.953 57.025 56.048 0.040 0.000 1.356 125 H CB -0.440 29.319 29.762 -0.006 0.000 1.401 125 H HN -0.015 nan 8.280 nan 0.000 0.524 126 L N 0.742 122.109 121.223 0.239 0.000 1.994 126 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 126 L C 2.717 179.693 176.870 0.176 0.000 1.071 126 L CA 1.822 56.781 54.840 0.198 0.000 0.745 126 L CB -1.272 40.880 42.059 0.156 0.000 0.892 126 L HN 0.269 nan 8.230 nan 0.000 0.431 127 C N 0.116 119.456 119.300 0.068 0.000 2.398 127 C HA -0.202 4.258 4.460 -0.000 0.000 0.276 127 C C 2.499 177.607 174.990 0.197 0.000 1.222 127 C CA 1.281 60.330 59.018 0.051 0.000 1.746 127 C CB -1.304 26.346 27.740 -0.151 0.000 2.039 127 C HN 0.742 nan 8.230 nan 0.000 0.470 128 D N -0.609 119.859 120.400 0.114 0.000 2.178 128 D HA -0.153 4.487 4.640 -0.000 0.000 0.202 128 D C 1.834 178.193 176.300 0.098 0.000 0.974 128 D CA 0.859 54.904 54.000 0.076 0.000 0.841 128 D CB -0.298 40.506 40.800 0.006 0.000 0.953 128 D HN 0.531 nan 8.370 nan 0.000 0.478 129 F N 0.597 120.519 119.950 -0.046 0.000 2.095 129 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 129 F C 1.771 177.695 175.800 0.206 0.000 1.104 129 F CA 1.304 59.337 58.000 0.055 0.000 1.232 129 F CB -0.051 38.950 39.000 0.002 0.000 0.987 129 F HN -0.023 nan 8.300 nan 0.000 0.475 130 L N -0.085 121.257 121.223 0.199 0.000 2.156 130 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 130 L C 2.238 179.180 176.870 0.119 0.000 1.095 130 L CA 1.247 56.164 54.840 0.129 0.000 0.770 130 L CB -0.777 41.401 42.059 0.199 0.000 0.914 130 L HN 0.204 nan 8.230 nan 0.000 0.439 131 E N -0.379 119.877 120.200 0.093 0.000 2.152 131 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 131 E C 2.049 178.615 176.600 -0.057 0.000 0.983 131 E CA 1.501 57.910 56.400 0.015 0.000 0.818 131 E CB 0.007 29.723 29.700 0.026 0.000 0.758 131 E HN 0.414 nan 8.360 nan 0.000 0.467 132 T N -0.070 114.411 114.554 -0.122 0.000 2.814 132 T HA -0.042 4.308 4.350 -0.000 0.000 0.254 132 T C 1.385 175.808 174.700 -0.462 0.000 1.037 132 T CA 0.800 62.711 62.100 -0.316 0.000 1.143 132 T CB -0.042 68.561 68.868 -0.442 0.000 0.866 132 T HN 0.243 nan 8.240 nan 0.000 0.431 133 H N -1.253 117.705 119.070 -0.188 0.000 2.586 133 H HA 0.341 4.897 4.556 -0.001 0.000 0.273 133 H C 0.702 175.692 175.328 -0.564 0.000 0.997 133 H CA 0.228 56.060 56.048 -0.361 0.000 1.177 133 H CB 0.479 29.946 29.762 -0.492 0.000 1.471 133 H HN 0.361 nan 8.280 nan 0.000 0.538 134 F N -0.721 119.157 119.950 -0.120 0.000 2.212 134 F HA 0.107 4.634 4.527 0.000 0.000 0.262 134 F C 2.134 177.921 175.800 -0.021 0.000 0.906 134 F CA -0.158 57.812 58.000 -0.051 0.000 1.127 134 F CB 0.010 38.978 39.000 -0.052 0.000 1.178 134 F HN -0.137 nan 8.300 nan 0.000 0.779 135 L N 0.545 121.863 121.223 0.158 0.000 2.137 135 L HA -0.260 4.080 4.340 -0.000 0.000 0.213 135 L C 1.726 178.607 176.870 0.019 0.000 1.085 135 L CA 2.024 56.905 54.840 0.068 0.000 0.760 135 L CB -0.536 41.526 42.059 0.005 0.000 0.893 135 L HN 0.261 nan 8.230 nan 0.000 0.434 136 D N -0.455 119.937 120.400 -0.013 0.000 2.144 136 D HA -0.143 4.497 4.640 -0.000 0.000 0.207 136 D C 2.077 178.357 176.300 -0.033 0.000 0.970 136 D CA 0.670 54.650 54.000 -0.033 0.000 0.853 136 D CB 0.166 40.932 40.800 -0.057 0.000 1.007 136 D HN 0.076 nan 8.370 nan 0.000 0.469 137 E N 0.683 120.851 120.200 -0.052 0.000 2.187 137 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 137 E C 1.892 178.480 176.600 -0.021 0.000 1.004 137 E CA 0.884 57.248 56.400 -0.061 0.000 0.813 137 E CB -0.084 29.544 29.700 -0.120 0.000 0.736 137 E HN 0.493 nan 8.360 nan 0.000 0.468 138 E N 0.229 120.442 120.200 0.021 0.000 2.051 138 E HA -0.046 4.303 4.350 -0.000 0.000 0.189 138 E C 2.399 179.011 176.600 0.021 0.000 0.979 138 E CA 0.333 56.760 56.400 0.044 0.000 0.803 138 E CB -0.283 29.473 29.700 0.093 0.000 0.761 138 E HN 0.078 nan 8.360 nan 0.000 0.451 139 V N 1.964 121.885 119.914 0.012 0.000 2.469 139 V HA -0.259 3.861 4.120 -0.000 0.000 0.251 139 V C 2.274 178.361 176.094 -0.012 0.000 1.064 139 V CA 1.699 63.999 62.300 0.000 0.000 1.066 139 V CB -0.326 31.493 31.823 -0.007 0.000 0.667 139 V HN 0.212 nan 8.190 nan 0.000 0.461 140 K N -0.721 119.666 120.400 -0.021 0.000 2.031 140 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 140 K C 2.064 178.643 176.600 -0.035 0.000 1.049 140 K CA 1.124 57.392 56.287 -0.031 0.000 0.939 140 K CB -0.323 32.153 32.500 -0.040 0.000 0.717 140 K HN 0.264 nan 8.250 nan 0.000 0.438 141 L N 1.638 122.843 121.223 -0.030 0.000 2.141 141 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 141 L C 1.777 178.640 176.870 -0.012 0.000 1.094 141 L CA 1.459 56.281 54.840 -0.031 0.000 0.763 141 L CB -0.202 41.838 42.059 -0.032 0.000 0.908 141 L HN 0.147 nan 8.230 nan 0.000 0.437 142 I N -0.744 119.826 120.570 -0.001 0.000 2.439 142 I HA -0.205 3.964 4.170 -0.000 0.000 0.251 142 I C 2.314 178.426 176.117 -0.009 0.000 1.139 142 I CA 0.851 62.157 61.300 0.010 0.000 1.438 142 I CB -0.239 37.772 38.000 0.018 0.000 1.085 142 I HN 0.224 nan 8.210 nan 0.000 0.427 143 K N 1.843 122.229 120.400 -0.023 0.000 2.103 143 K HA -0.170 4.149 4.320 -0.000 0.000 0.204 143 K C 2.020 178.581 176.600 -0.066 0.000 1.052 143 K CA 1.500 57.767 56.287 -0.034 0.000 0.945 143 K CB -0.157 32.324 32.500 -0.031 0.000 0.722 143 K HN 0.056 nan 8.250 nan 0.000 0.443 144 K N -0.106 120.238 120.400 -0.092 0.000 2.057 144 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 144 K C 1.970 178.384 176.600 -0.310 0.000 1.049 144 K CA 1.625 57.795 56.287 -0.195 0.000 0.931 144 K CB -0.071 32.335 32.500 -0.158 0.000 0.714 144 K HN 0.173 nan 8.250 nan 0.000 0.440 145 M N -0.449 119.070 119.600 -0.135 0.000 2.319 145 M HA -0.035 4.445 4.480 -0.000 0.000 0.265 145 M C 2.112 178.403 176.300 -0.015 0.000 1.068 145 M CA 1.407 56.677 55.300 -0.050 0.000 1.118 145 M CB -0.043 32.606 32.600 0.081 0.000 1.395 145 M HN 0.349 nan 8.290 nan 0.000 0.435 146 G N -0.104 108.682 108.800 -0.023 0.000 2.421 146 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 146 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 146 G C 0.957 175.857 174.900 -0.001 0.000 1.143 146 G CA 0.701 45.800 45.100 -0.002 0.000 0.784 146 G HN 0.301 nan 8.290 nan 0.000 0.541 147 D N -0.058 120.324 120.400 -0.029 0.000 2.117 147 D HA -0.038 4.601 4.640 -0.000 0.000 0.198 147 D C 2.232 178.583 176.300 0.086 0.000 0.982 147 D CA 0.698 54.700 54.000 0.002 0.000 0.828 147 D CB -0.184 40.598 40.800 -0.031 0.000 0.967 147 D HN 0.213 nan 8.370 nan 0.000 0.464 148 H N 0.218 119.256 119.070 -0.053 0.000 2.321 148 H HA 0.010 4.566 4.556 -0.001 0.000 0.300 148 H C 2.304 177.598 175.328 -0.056 0.000 1.087 148 H CA 0.627 56.617 56.048 -0.096 0.000 1.319 148 H CB -0.701 28.951 29.762 -0.185 0.000 1.379 148 H HN 0.131 nan 8.280 nan 0.000 0.501 149 L N -0.367 120.923 121.223 0.110 0.000 2.042 149 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 149 L C 2.401 179.313 176.870 0.070 0.000 1.076 149 L CA 1.692 56.578 54.840 0.076 0.000 0.749 149 L CB -0.528 41.567 42.059 0.060 0.000 0.893 149 L HN 0.272 nan 8.230 nan 0.000 0.432 150 T N -0.786 113.799 114.554 0.052 0.000 2.904 150 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 150 T C 1.684 176.430 174.700 0.076 0.000 1.059 150 T CA 1.007 63.136 62.100 0.047 0.000 1.137 150 T CB -0.109 68.771 68.868 0.021 0.000 0.879 150 T HN 0.290 nan 8.240 nan 0.000 0.467 151 N N 1.098 119.833 118.700 0.057 0.000 2.216 151 N HA 0.113 4.853 4.740 -0.000 0.000 0.183 151 N C 1.850 177.374 175.510 0.023 0.000 1.017 151 N CA 0.611 53.680 53.050 0.032 0.000 0.861 151 N CB -0.334 38.156 38.487 0.005 0.000 0.986 151 N HN 0.351 nan 8.380 nan 0.000 0.428 152 L N 0.376 121.615 121.223 0.027 0.000 2.027 152 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 152 L C 2.420 179.329 176.870 0.066 0.000 1.074 152 L CA 1.169 56.022 54.840 0.021 0.000 0.745 152 L CB -0.680 41.391 42.059 0.020 0.000 0.898 152 L HN 0.356 nan 8.230 nan 0.000 0.433 153 H N 0.943 120.016 119.070 0.006 0.000 2.491 153 H HA -0.153 4.403 4.556 -0.000 0.000 0.290 153 H C 2.256 177.588 175.328 0.006 0.000 1.050 153 H CA 1.279 57.334 56.048 0.012 0.000 1.309 153 H CB 0.177 29.950 29.762 0.018 0.000 1.392 153 H HN 0.279 nan 8.280 nan 0.000 0.554 154 R N 0.614 121.169 120.500 0.091 0.000 2.161 154 R HA 0.040 4.380 4.340 -0.000 0.000 0.213 154 R C 1.552 177.834 176.300 -0.031 0.000 1.055 154 R CA 0.210 56.330 56.100 0.034 0.000 0.996 154 R CB -0.027 30.312 30.300 0.065 0.000 0.901 154 R HN 0.276 nan 8.270 nan 0.000 0.456 155 L N 1.099 122.304 121.223 -0.030 0.000 2.798 155 L HA 0.090 4.430 4.340 -0.000 0.000 0.254 155 L C 1.421 178.260 176.870 -0.051 0.000 1.176 155 L CA 0.277 55.095 54.840 -0.038 0.000 0.991 155 L CB -0.058 41.980 42.059 -0.034 0.000 1.225 155 L HN 0.419 nan 8.230 nan 0.000 0.420 156 G N -0.561 108.190 108.800 -0.081 0.000 2.760 156 G HA2 0.198 4.158 3.960 -0.000 0.000 0.214 156 G HA3 0.198 4.158 3.960 -0.000 0.000 0.214 156 G C 0.912 175.772 174.900 -0.067 0.000 1.212 156 G CA 0.609 45.658 45.100 -0.085 0.000 0.858 156 G HN 0.399 nan 8.290 nan 0.000 0.611 157 G N 0.823 109.577 108.800 -0.077 0.000 2.873 157 G HA2 0.380 4.339 3.960 -0.000 0.000 0.170 157 G HA3 0.380 4.339 3.960 -0.000 0.000 0.170 157 G C -0.169 174.712 174.900 -0.032 0.000 1.608 157 G CA 0.635 45.705 45.100 -0.049 0.000 1.084 157 G HN 0.235 nan 8.290 nan 0.000 0.563 158 P HA -0.091 nan 4.420 nan 0.000 0.216 158 P C 0.589 177.882 177.300 -0.011 0.000 1.153 158 P CA 1.106 64.198 63.100 -0.013 0.000 0.858 158 P CB 0.027 31.723 31.700 -0.008 0.000 0.789 159 E N 0.417 120.611 120.200 -0.010 0.000 2.773 159 E HA 0.333 4.682 4.350 -0.000 0.000 0.302 159 E C 0.653 177.246 176.600 -0.012 0.000 1.574 159 E CA -0.660 55.736 56.400 -0.006 0.000 1.775 159 E CB -0.273 29.430 29.700 0.005 0.000 1.413 159 E HN 0.281 nan 8.360 nan 0.000 0.471 160 A N 0.000 122.810 122.820 -0.016 0.000 2.254 160 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 160 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 160 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486