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 2wji_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKSYEIALIG NPNVGKSTIF NALTGENVYI GXXXXXTVEK KEGEFEYNGE DATA SEQUENCE KFKVVDLPGV YSLTANSIDE IIARDYIINE KPDLVVNIVD ATALERNLYL DATA SEQUENCE TLQLMEMGAN LLLALNKMDL AKSLGIEIDV DKLEKILGVK VVPLSAAKKM DATA SEQUENCE GIEELKKAIS IAVKD 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 0.000 176.220 176.300 -0.134 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.081 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 2 K N 2.834 123.134 120.400 -0.166 0.000 2.412 2 K HA 0.438 4.756 4.320 -0.003 0.000 0.281 2 K C -0.948 175.403 176.600 -0.415 0.000 1.027 2 K CA 0.431 56.545 56.287 -0.289 0.000 0.989 2 K CB 0.619 32.942 32.500 -0.296 0.000 0.935 2 K HN 0.582 nan 8.250 nan 0.000 0.475 3 S N 3.069 118.469 115.700 -0.499 0.000 2.566 3 S HA 0.620 5.088 4.470 -0.003 0.000 0.298 3 S C -1.133 173.049 174.600 -0.695 0.000 1.083 3 S CA -0.856 57.041 58.200 -0.506 0.000 0.978 3 S CB 0.710 63.746 63.200 -0.274 0.000 1.073 3 S HN 0.457 nan 8.310 nan 0.000 0.491 4 Y N -0.150 119.930 120.300 -0.367 0.000 2.536 4 Y HA 0.499 5.047 4.550 -0.003 0.000 0.347 4 Y C 0.201 176.042 175.900 -0.098 0.000 1.000 4 Y CA -0.945 57.019 58.100 -0.227 0.000 1.051 4 Y CB 1.689 39.988 38.460 -0.269 0.000 1.259 4 Y HN 0.645 nan 8.280 nan 0.000 0.468 5 E N 3.401 123.697 120.200 0.159 0.000 2.151 5 E HA 0.466 4.814 4.350 -0.003 0.000 0.275 5 E C -1.056 175.665 176.600 0.202 0.000 0.936 5 E CA -0.470 56.023 56.400 0.156 0.000 0.777 5 E CB 1.768 31.544 29.700 0.127 0.000 1.108 5 E HN 0.357 nan 8.360 nan 0.000 0.401 6 I N 1.600 122.300 120.570 0.217 0.000 2.509 6 I HA 0.484 4.652 4.170 -0.003 0.000 0.293 6 I C -0.208 176.033 176.117 0.207 0.000 1.020 6 I CA -0.844 60.587 61.300 0.217 0.000 1.088 6 I CB 1.553 39.697 38.000 0.240 0.000 1.267 6 I HN 0.438 nan 8.210 nan 0.000 0.430 7 A N 7.242 130.174 122.820 0.187 0.000 2.342 7 A HA 0.824 5.142 4.320 -0.003 0.000 0.323 7 A C -0.696 176.939 177.584 0.086 0.000 1.125 7 A CA -0.581 51.527 52.037 0.119 0.000 0.785 7 A CB 1.195 20.291 19.000 0.161 0.000 1.221 7 A HN 0.686 nan 8.150 nan 0.000 0.463 8 L N 2.903 124.158 121.223 0.053 0.000 2.289 8 L HA 0.646 4.985 4.340 -0.003 0.000 0.285 8 L C -0.281 176.586 176.870 -0.005 0.000 1.049 8 L CA -0.207 54.658 54.840 0.041 0.000 0.804 8 L CB 1.068 43.167 42.059 0.067 0.000 1.195 8 L HN 0.708 nan 8.230 nan 0.000 0.428 9 I N 1.542 122.112 120.570 0.000 0.000 2.827 9 I HA 0.847 5.015 4.170 -0.003 0.000 0.298 9 I C -0.510 175.596 176.117 -0.019 0.000 1.235 9 I CA -0.117 61.172 61.300 -0.017 0.000 1.021 9 I CB 2.373 40.374 38.000 0.002 0.000 1.259 9 I HN 0.700 nan 8.210 nan 0.000 0.427 10 G N 4.249 113.024 108.800 -0.041 0.000 2.338 10 G HA2 0.135 4.093 3.960 -0.003 0.000 0.295 10 G HA3 0.135 4.093 3.960 -0.003 0.000 0.295 10 G C -1.824 173.014 174.900 -0.103 0.000 1.461 10 G CA -0.927 44.145 45.100 -0.046 0.000 0.817 10 G HN 0.539 nan 8.290 nan 0.000 0.556 11 N N 0.941 119.572 118.700 -0.116 0.000 2.329 11 N HA 0.262 5.000 4.740 -0.003 0.000 0.237 11 N C -2.340 173.004 175.510 -0.276 0.000 1.258 11 N CA -0.538 52.349 53.050 -0.272 0.000 0.866 11 N CB 0.140 38.549 38.487 -0.130 0.000 1.102 11 N HN 0.196 nan 8.380 nan 0.000 0.440 12 P HA -0.053 nan 4.420 nan 0.000 0.263 12 P C 0.369 177.601 177.300 -0.114 0.000 1.175 12 P CA 0.707 63.664 63.100 -0.238 0.000 0.761 12 P CB 0.203 31.756 31.700 -0.245 0.000 0.794 13 N N 1.073 119.728 118.700 -0.075 0.000 2.925 13 N HA -0.167 4.571 4.740 -0.003 0.000 0.244 13 N C 0.465 175.957 175.510 -0.030 0.000 1.000 13 N CA 1.101 54.128 53.050 -0.039 0.000 0.895 13 N CB -1.592 36.888 38.487 -0.013 0.000 1.119 13 N HN 0.171 nan 8.380 nan 0.000 0.569 14 V N -3.654 116.236 119.914 -0.039 0.000 3.306 14 V HA 0.517 4.635 4.120 -0.003 0.000 0.264 14 V C 1.625 177.705 176.094 -0.024 0.000 1.149 14 V CA 1.355 63.640 62.300 -0.025 0.000 1.143 14 V CB -0.023 31.785 31.823 -0.025 0.000 0.767 14 V HN 0.824 nan 8.190 nan 0.000 0.476 15 G N 0.236 109.018 108.800 -0.029 0.000 2.155 15 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.135 15 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.135 15 G C 0.471 175.363 174.900 -0.015 0.000 1.023 15 G CA 0.227 45.313 45.100 -0.024 0.000 0.688 15 G HN 0.453 nan 8.290 nan 0.000 0.499 16 K N 0.363 120.751 120.400 -0.021 0.000 2.002 16 K HA -0.025 4.293 4.320 -0.003 0.000 0.209 16 K C 2.607 179.226 176.600 0.031 0.000 1.048 16 K CA 1.703 57.986 56.287 -0.006 0.000 0.930 16 K CB -0.232 32.245 32.500 -0.039 0.000 0.714 16 K HN 0.275 nan 8.250 nan 0.000 0.438 17 S N 0.483 116.184 115.700 0.002 0.000 2.368 17 S HA -0.116 4.352 4.470 -0.003 0.000 0.225 17 S C 2.022 176.669 174.600 0.079 0.000 1.030 17 S CA 1.620 59.842 58.200 0.036 0.000 0.999 17 S CB -0.329 62.861 63.200 -0.017 0.000 0.844 17 S HN 0.343 nan 8.310 nan 0.000 0.459 18 T N 2.468 117.034 114.554 0.020 0.000 2.684 18 T HA -0.032 4.316 4.350 -0.003 0.000 0.267 18 T C 1.714 176.419 174.700 0.009 0.000 1.036 18 T CA 1.225 63.324 62.100 -0.002 0.000 1.148 18 T CB -0.381 68.470 68.868 -0.028 0.000 0.863 18 T HN 0.315 nan 8.240 nan 0.000 0.436 19 I N -0.032 120.551 120.570 0.021 0.000 2.286 19 I HA -0.061 4.107 4.170 -0.003 0.000 0.245 19 I C 2.067 178.203 176.117 0.033 0.000 1.104 19 I CA 0.975 62.276 61.300 0.002 0.000 1.397 19 I CB -0.322 37.676 38.000 -0.003 0.000 1.072 19 I HN 0.140 nan 8.210 nan 0.000 0.417 20 F N 2.136 122.063 119.950 -0.038 0.000 2.069 20 F HA -0.325 4.200 4.527 -0.003 0.000 0.298 20 F C 2.485 178.279 175.800 -0.010 0.000 1.113 20 F CA 2.191 60.183 58.000 -0.013 0.000 1.214 20 F CB -0.546 38.448 39.000 -0.009 0.000 0.978 20 F HN 0.135 nan 8.300 nan 0.000 0.474 21 N N 0.789 119.555 118.700 0.109 0.000 2.069 21 N HA -0.238 4.500 4.740 -0.003 0.000 0.191 21 N C 1.965 177.422 175.510 -0.089 0.000 1.031 21 N CA 1.623 54.673 53.050 0.001 0.000 0.852 21 N CB -0.386 38.131 38.487 0.050 0.000 1.018 21 N HN 0.412 nan 8.380 nan 0.000 0.423 22 A N 1.404 124.176 122.820 -0.081 0.000 1.940 22 A HA -0.068 4.250 4.320 -0.003 0.000 0.219 22 A C 2.496 179.973 177.584 -0.179 0.000 1.176 22 A CA 0.976 52.946 52.037 -0.110 0.000 0.631 22 A CB -0.622 18.317 19.000 -0.101 0.000 0.814 22 A HN 0.366 nan 8.150 nan 0.000 0.446 23 L N -0.792 120.287 121.223 -0.241 0.000 2.095 23 L HA -0.089 4.249 4.340 -0.003 0.000 0.204 23 L C 2.804 179.529 176.870 -0.242 0.000 1.080 23 L CA 1.780 56.400 54.840 -0.367 0.000 0.759 23 L CB -0.355 41.471 42.059 -0.388 0.000 0.914 23 L HN 0.645 nan 8.230 nan 0.000 0.439 24 T N -5.038 109.364 114.554 -0.254 0.000 2.990 24 T HA 0.242 4.590 4.350 -0.003 0.000 0.250 24 T C 1.458 176.082 174.700 -0.126 0.000 1.041 24 T CA 0.486 62.468 62.100 -0.196 0.000 1.010 24 T CB 0.795 69.356 68.868 -0.512 0.000 1.003 24 T HN 0.389 nan 8.240 nan 0.000 0.499 25 G N 1.482 110.209 108.800 -0.121 0.000 2.162 25 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.260 25 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.260 25 G C -0.112 174.777 174.900 -0.018 0.000 0.976 25 G CA 0.160 45.231 45.100 -0.049 0.000 0.655 25 G HN 0.602 nan 8.290 nan 0.000 0.533 26 E N 0.804 120.981 120.200 -0.038 0.000 2.345 26 E HA 0.295 4.643 4.350 -0.003 0.000 0.259 26 E C 0.847 177.519 176.600 0.119 0.000 1.117 26 E CA -0.459 55.982 56.400 0.068 0.000 0.913 26 E CB 0.188 29.988 29.700 0.168 0.000 1.057 26 E HN 0.317 nan 8.360 nan 0.000 0.432 27 N N 0.378 119.158 118.700 0.134 0.000 2.642 27 N HA -0.162 4.576 4.740 -0.003 0.000 0.269 27 N C 1.013 176.584 175.510 0.103 0.000 1.073 27 N CA 0.865 53.987 53.050 0.121 0.000 0.748 27 N CB -1.635 36.935 38.487 0.138 0.000 0.894 27 N HN 0.375 nan 8.380 nan 0.000 0.548 28 V N -3.772 116.204 119.914 0.103 0.000 2.982 28 V HA -0.135 3.983 4.120 -0.003 0.000 0.265 28 V C 0.627 176.836 176.094 0.193 0.000 1.122 28 V CA 1.252 63.621 62.300 0.114 0.000 1.143 28 V CB -0.769 31.116 31.823 0.103 0.000 0.726 28 V HN 0.525 nan 8.190 nan 0.000 0.507 29 Y N -0.602 119.714 120.300 0.026 0.000 2.347 29 Y HA 0.626 5.173 4.550 -0.004 0.000 0.339 29 Y C -0.184 175.729 175.900 0.022 0.000 1.152 29 Y CA -0.474 57.638 58.100 0.020 0.000 1.321 29 Y CB 1.189 39.658 38.460 0.014 0.000 1.137 29 Y HN 0.135 nan 8.280 nan 0.000 0.486 30 I N 2.447 122.982 120.570 -0.058 0.000 2.392 30 I HA 0.862 5.030 4.170 -0.003 0.000 0.295 30 I C 1.054 177.137 176.117 -0.056 0.000 0.985 30 I CA -0.042 61.248 61.300 -0.016 0.000 1.221 30 I CB 0.575 38.569 38.000 -0.010 0.000 1.366 30 I HN 1.042 nan 8.210 nan 0.000 0.467 38 V N 3.349 123.277 119.914 0.023 0.000 2.221 38 V HA 0.411 4.529 4.120 -0.003 0.000 0.258 38 V C 0.312 176.412 176.094 0.011 0.000 1.179 38 V CA -0.731 61.577 62.300 0.013 0.000 1.022 38 V CB 0.141 31.973 31.823 0.014 0.000 1.228 38 V HN 0.509 nan 8.190 nan 0.000 0.487 39 E N 3.778 123.977 120.200 -0.003 0.000 2.558 39 E HA 0.015 4.363 4.350 -0.003 0.000 0.255 39 E C 0.046 176.627 176.600 -0.032 0.000 0.968 39 E CA 0.006 56.398 56.400 -0.014 0.000 0.939 39 E CB 0.495 30.166 29.700 -0.048 0.000 0.921 39 E HN 0.532 nan 8.360 nan 0.000 0.477 40 K N 3.969 124.374 120.400 0.009 0.000 2.298 40 K HA 0.107 4.425 4.320 -0.003 0.000 0.280 40 K C 0.432 176.921 176.600 -0.185 0.000 1.032 40 K CA -0.275 56.019 56.287 0.012 0.000 0.958 40 K CB 0.864 33.452 32.500 0.148 0.000 0.978 40 K HN 0.378 nan 8.250 nan 0.000 0.472 41 K N 2.066 122.327 120.400 -0.231 0.000 2.374 41 K HA 0.138 4.456 4.320 -0.003 0.000 0.202 41 K C -0.223 176.195 176.600 -0.303 0.000 1.040 41 K CA 0.327 56.325 56.287 -0.483 0.000 1.085 41 K CB 0.865 33.187 32.500 -0.296 0.000 0.873 41 K HN 0.592 nan 8.250 nan 0.000 0.539 42 E N -0.022 120.214 120.200 0.060 0.000 2.266 42 E HA 0.588 4.936 4.350 -0.003 0.000 0.268 42 E C -0.474 176.393 176.600 0.445 0.000 0.879 42 E CA -0.748 55.811 56.400 0.265 0.000 0.762 42 E CB 2.283 32.058 29.700 0.125 0.000 1.199 42 E HN 0.175 nan 8.360 nan 0.000 0.422 43 G N 1.534 110.556 108.800 0.370 0.000 2.561 43 G HA2 0.518 4.476 3.960 -0.003 0.000 0.310 43 G HA3 0.518 4.476 3.960 -0.003 0.000 0.310 43 G C -1.617 173.332 174.900 0.082 0.000 1.292 43 G CA -0.698 44.496 45.100 0.157 0.000 0.811 43 G HN 0.555 nan 8.290 nan 0.000 0.482 44 E N -1.645 118.575 120.200 0.033 0.000 2.401 44 E HA 0.663 5.011 4.350 -0.003 0.000 0.280 44 E C -1.590 175.090 176.600 0.133 0.000 1.039 44 E CA -1.111 55.318 56.400 0.047 0.000 0.814 44 E CB 2.152 31.862 29.700 0.016 0.000 1.275 44 E HN 1.005 nan 8.360 nan 0.000 0.448 45 F N -0.950 119.050 119.950 0.084 0.000 2.629 45 F HA 0.739 5.264 4.527 -0.003 0.000 0.316 45 F C -0.811 175.124 175.800 0.225 0.000 1.081 45 F CA -1.152 56.904 58.000 0.094 0.000 0.954 45 F CB 1.874 40.891 39.000 0.028 0.000 1.337 45 F HN 0.522 nan 8.300 nan 0.000 0.474 46 E N 0.794 121.219 120.200 0.374 0.000 2.183 46 E HA 0.453 4.801 4.350 -0.003 0.000 0.271 46 E C -2.234 174.681 176.600 0.524 0.000 0.919 46 E CA -0.931 55.668 56.400 0.332 0.000 0.781 46 E CB 1.955 31.772 29.700 0.195 0.000 1.140 46 E HN 0.690 nan 8.360 nan 0.000 0.402 47 Y N 4.241 124.780 120.300 0.398 0.000 2.401 47 Y HA 0.216 4.765 4.550 -0.003 0.000 0.330 47 Y C -0.558 175.508 175.900 0.276 0.000 1.071 47 Y CA -0.943 57.338 58.100 0.302 0.000 1.049 47 Y CB 1.161 39.757 38.460 0.227 0.000 1.239 47 Y HN 0.699 nan 8.280 nan 0.000 0.437 48 N N 4.188 122.611 118.700 -0.462 0.000 2.699 48 N HA -0.192 4.546 4.740 -0.003 0.000 0.256 48 N C 0.728 176.225 175.510 -0.022 0.000 0.993 48 N CA 2.126 54.998 53.050 -0.296 0.000 0.759 48 N CB -1.089 37.182 38.487 -0.359 0.000 0.906 48 N HN 1.681 nan 8.380 nan 0.000 0.541 49 G N -1.097 107.712 108.800 0.015 0.000 2.162 49 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.260 49 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.260 49 G C -0.145 174.792 174.900 0.062 0.000 0.976 49 G CA 0.744 45.864 45.100 0.034 0.000 0.655 49 G HN 0.660 nan 8.290 nan 0.000 0.533 50 E N -0.631 119.655 120.200 0.144 0.000 2.336 50 E HA 0.589 4.937 4.350 -0.003 0.000 0.267 50 E C -0.352 176.254 176.600 0.010 0.000 0.906 50 E CA -0.971 55.462 56.400 0.057 0.000 0.781 50 E CB 1.850 31.610 29.700 0.100 0.000 1.261 50 E HN 0.152 nan 8.360 nan 0.000 0.436 51 K N 2.067 122.317 120.400 -0.249 0.000 2.182 51 K HA 0.413 4.731 4.320 -0.003 0.000 0.262 51 K C -1.528 174.764 176.600 -0.513 0.000 0.957 51 K CA -0.475 55.680 56.287 -0.219 0.000 0.842 51 K CB 0.644 33.055 32.500 -0.150 0.000 1.099 51 K HN 0.364 nan 8.250 nan 0.000 0.438 52 F N 3.588 123.331 119.950 -0.346 0.000 2.434 52 F HA 0.357 4.882 4.527 -0.003 0.000 0.355 52 F C -0.155 175.449 175.800 -0.327 0.000 1.115 52 F CA -0.921 56.830 58.000 -0.416 0.000 1.010 52 F CB 1.650 40.084 39.000 -0.944 0.000 1.234 52 F HN 0.245 nan 8.300 nan 0.000 0.439 53 K N 3.084 123.482 120.400 -0.003 0.000 2.258 53 K HA 0.577 4.895 4.320 -0.003 0.000 0.284 53 K C -0.762 175.919 176.600 0.134 0.000 1.051 53 K CA -0.523 55.795 56.287 0.053 0.000 0.923 53 K CB 1.605 34.135 32.500 0.050 0.000 1.046 53 K HN 0.314 nan 8.250 nan 0.000 0.474 54 V N 3.572 123.593 119.914 0.178 0.000 2.495 54 V HA 0.347 4.465 4.120 -0.003 0.000 0.298 54 V C -0.662 175.626 176.094 0.322 0.000 1.031 54 V CA -0.949 61.509 62.300 0.263 0.000 0.871 54 V CB 1.725 33.722 31.823 0.290 0.000 0.988 54 V HN 0.507 nan 8.190 nan 0.000 0.432 55 V N 3.326 123.360 119.914 0.200 0.000 2.540 55 V HA 0.574 4.692 4.120 -0.003 0.000 0.302 55 V C -1.098 174.963 176.094 -0.055 0.000 1.035 55 V CA -0.379 61.941 62.300 0.034 0.000 0.873 55 V CB 2.067 33.792 31.823 -0.163 0.000 0.992 55 V HN 0.965 nan 8.190 nan 0.000 0.428 56 D N 5.899 126.175 120.400 -0.208 0.000 2.396 56 D HA 0.379 5.017 4.640 -0.003 0.000 0.225 56 D C -0.270 175.883 176.300 -0.245 0.000 1.121 56 D CA 0.010 53.861 54.000 -0.248 0.000 0.853 56 D CB 0.824 41.312 40.800 -0.521 0.000 1.043 56 D HN 0.522 nan 8.370 nan 0.000 0.500 57 L N 4.427 125.534 121.223 -0.194 0.000 2.418 57 L HA 0.388 4.726 4.340 -0.003 0.000 0.265 57 L C -1.776 175.011 176.870 -0.137 0.000 1.143 57 L CA -1.864 52.866 54.840 -0.183 0.000 0.809 57 L CB 0.700 42.664 42.059 -0.158 0.000 1.124 57 L HN 0.255 nan 8.230 nan 0.000 0.456 58 P HA -0.002 nan 4.420 nan 0.000 0.266 58 P C -0.083 177.157 177.300 -0.100 0.000 1.195 58 P CA -0.149 62.891 63.100 -0.100 0.000 0.768 58 P CB 0.380 32.035 31.700 -0.075 0.000 0.838 59 G N 2.101 110.831 108.800 -0.116 0.000 2.305 59 G HA2 0.419 4.377 3.960 -0.003 0.000 0.243 59 G HA3 0.419 4.377 3.960 -0.003 0.000 0.243 59 G C -0.270 174.522 174.900 -0.180 0.000 1.288 59 G CA -0.133 44.873 45.100 -0.157 0.000 0.901 59 G HN 0.479 nan 8.290 nan 0.000 0.516 60 V N 0.489 120.283 119.914 -0.199 0.000 3.049 60 V HA 0.546 4.664 4.120 -0.003 0.000 0.309 60 V C -0.145 175.830 176.094 -0.200 0.000 1.148 60 V CA -1.178 61.028 62.300 -0.157 0.000 0.990 60 V CB 1.533 33.335 31.823 -0.035 0.000 1.039 60 V HN 0.604 nan 8.190 nan 0.000 0.430 61 Y N 1.670 121.997 120.300 0.044 0.000 2.497 61 Y HA 0.484 5.032 4.550 -0.003 0.000 0.265 61 Y C 1.382 177.367 175.900 0.142 0.000 1.111 61 Y CA 0.712 58.852 58.100 0.067 0.000 1.288 61 Y CB 0.583 39.062 38.460 0.032 0.000 1.082 61 Y HN 1.013 nan 8.280 nan 0.000 0.536 62 S N -1.743 114.111 115.700 0.256 0.000 2.661 62 S HA 0.459 4.927 4.470 -0.003 0.000 0.268 62 S C -0.896 173.781 174.600 0.127 0.000 1.162 62 S CA -0.903 57.437 58.200 0.233 0.000 0.817 62 S CB 0.932 64.344 63.200 0.352 0.000 1.141 62 S HN -0.004 nan 8.310 nan 0.000 0.477 63 L N 1.704 122.981 121.223 0.090 0.000 3.154 63 L HA 0.329 4.667 4.340 -0.003 0.000 0.266 63 L C 0.891 177.794 176.870 0.054 0.000 1.300 63 L CA -0.313 54.561 54.840 0.058 0.000 1.028 63 L CB 0.029 42.109 42.059 0.035 0.000 1.412 63 L HN 0.982 nan 8.230 nan 0.000 0.564 64 T N -2.558 112.040 114.554 0.074 0.000 2.793 64 T HA 0.496 4.844 4.350 -0.003 0.000 0.299 64 T C 0.635 175.366 174.700 0.051 0.000 1.038 64 T CA -0.182 61.955 62.100 0.062 0.000 0.948 64 T CB 1.587 70.501 68.868 0.077 0.000 1.231 64 T HN 0.147 nan 8.240 nan 0.000 0.538 65 A N 0.467 123.313 122.820 0.043 0.000 3.232 65 A HA 0.435 4.753 4.320 -0.003 0.000 0.312 65 A C 0.610 178.214 177.584 0.035 0.000 1.185 65 A CA -0.824 51.234 52.037 0.035 0.000 1.011 65 A CB -1.151 17.865 19.000 0.028 0.000 1.096 65 A HN 0.859 nan 8.150 nan 0.000 0.543 66 N N -0.443 118.281 118.700 0.041 0.000 2.197 66 N HA 0.113 4.851 4.740 -0.003 0.000 0.201 66 N C 0.223 175.754 175.510 0.035 0.000 1.148 66 N CA 0.410 53.483 53.050 0.038 0.000 0.883 66 N CB 0.640 39.155 38.487 0.046 0.000 1.012 66 N HN 0.470 nan 8.380 nan 0.000 0.507 67 S N -0.771 114.950 115.700 0.035 0.000 2.596 67 S HA 0.377 4.845 4.470 -0.003 0.000 0.270 67 S C 0.520 175.133 174.600 0.022 0.000 1.155 67 S CA -0.751 57.467 58.200 0.029 0.000 0.827 67 S CB 0.706 63.927 63.200 0.036 0.000 1.130 67 S HN 0.006 nan 8.310 nan 0.000 0.467 68 I N 1.427 122.007 120.570 0.016 0.000 2.226 68 I HA -0.134 4.034 4.170 -0.003 0.000 0.245 68 I C 1.717 177.839 176.117 0.009 0.000 1.100 68 I CA 1.353 62.660 61.300 0.011 0.000 1.374 68 I CB -0.445 37.558 38.000 0.006 0.000 1.057 68 I HN 0.665 nan 8.210 nan 0.000 0.413 69 D N 0.941 121.343 120.400 0.004 0.000 2.117 69 D HA -0.178 4.460 4.640 -0.003 0.000 0.197 69 D C 2.105 178.408 176.300 0.004 0.000 0.987 69 D CA 1.270 55.267 54.000 -0.006 0.000 0.829 69 D CB -0.220 40.568 40.800 -0.020 0.000 0.961 69 D HN 0.436 nan 8.370 nan 0.000 0.460 70 E N 0.133 120.344 120.200 0.018 0.000 2.110 70 E HA -0.121 4.227 4.350 -0.003 0.000 0.193 70 E C 2.190 178.809 176.600 0.032 0.000 0.988 70 E CA 0.417 56.834 56.400 0.029 0.000 0.804 70 E CB 0.106 29.834 29.700 0.046 0.000 0.745 70 E HN 0.270 nan 8.360 nan 0.000 0.458 71 I N 1.124 121.712 120.570 0.029 0.000 2.252 71 I HA -0.230 3.938 4.170 -0.003 0.000 0.245 71 I C 2.410 178.548 176.117 0.036 0.000 1.102 71 I CA 1.225 62.543 61.300 0.030 0.000 1.385 71 I CB -0.911 37.104 38.000 0.025 0.000 1.064 71 I HN 0.150 nan 8.210 nan 0.000 0.414 72 I N 1.154 121.742 120.570 0.030 0.000 2.179 72 I HA -0.259 3.909 4.170 -0.003 0.000 0.242 72 I C 2.830 178.982 176.117 0.059 0.000 1.088 72 I CA 1.364 62.686 61.300 0.037 0.000 1.357 72 I CB -0.486 37.521 38.000 0.011 0.000 1.051 72 I HN 0.125 nan 8.210 nan 0.000 0.409 73 A N 1.150 123.994 122.820 0.039 0.000 1.877 73 A HA -0.266 4.052 4.320 -0.003 0.000 0.216 73 A C 2.414 180.055 177.584 0.096 0.000 1.186 73 A CA 2.111 54.179 52.037 0.052 0.000 0.620 73 A CB -0.689 18.323 19.000 0.020 0.000 0.822 73 A HN 0.402 nan 8.150 nan 0.000 0.443 74 R N -0.280 120.261 120.500 0.068 0.000 2.081 74 R HA -0.159 4.179 4.340 -0.003 0.000 0.235 74 R C 1.397 177.736 176.300 0.065 0.000 1.131 74 R CA 1.965 58.102 56.100 0.061 0.000 0.960 74 R CB -0.439 29.886 30.300 0.042 0.000 0.856 74 R HN 0.395 nan 8.270 nan 0.000 0.436 75 D N -0.475 119.966 120.400 0.069 0.000 2.144 75 D HA -0.192 4.446 4.640 -0.003 0.000 0.199 75 D C 1.514 177.855 176.300 0.069 0.000 0.984 75 D CA 1.165 55.199 54.000 0.057 0.000 0.834 75 D CB -0.347 40.486 40.800 0.055 0.000 0.955 75 D HN 0.323 nan 8.370 nan 0.000 0.465 76 Y N 1.122 121.426 120.300 0.006 0.000 2.145 76 Y HA -0.137 4.411 4.550 -0.003 0.000 0.286 76 Y C 2.197 178.105 175.900 0.012 0.000 1.145 76 Y CA 1.328 59.434 58.100 0.009 0.000 1.148 76 Y CB -0.265 38.200 38.460 0.008 0.000 0.981 76 Y HN -0.101 nan 8.280 nan 0.000 0.507 77 I N -0.505 120.136 120.570 0.119 0.000 2.226 77 I HA -0.320 3.848 4.170 -0.003 0.000 0.245 77 I C 2.051 178.140 176.117 -0.048 0.000 1.100 77 I CA 0.892 62.215 61.300 0.040 0.000 1.374 77 I CB -0.345 37.710 38.000 0.091 0.000 1.057 77 I HN 0.275 nan 8.210 nan 0.000 0.413 78 I N 0.863 121.415 120.570 -0.029 0.000 2.233 78 I HA -0.218 3.950 4.170 -0.003 0.000 0.243 78 I C 2.067 178.145 176.117 -0.066 0.000 1.093 78 I CA 1.677 62.956 61.300 -0.035 0.000 1.380 78 I CB -1.215 36.777 38.000 -0.013 0.000 1.067 78 I HN 0.338 nan 8.210 nan 0.000 0.413 79 N N 0.260 118.907 118.700 -0.089 0.000 2.387 79 N HA -0.069 4.669 4.740 -0.003 0.000 0.176 79 N C 1.586 176.999 175.510 -0.160 0.000 1.022 79 N CA 0.645 53.637 53.050 -0.096 0.000 0.883 79 N CB 0.019 38.468 38.487 -0.063 0.000 1.019 79 N HN 0.279 nan 8.380 nan 0.000 0.435 80 E N 1.211 121.227 120.200 -0.306 0.000 2.385 80 E HA 0.038 4.386 4.350 -0.003 0.000 0.194 80 E C -0.151 176.247 176.600 -0.337 0.000 1.013 80 E CA 0.167 56.307 56.400 -0.432 0.000 0.866 80 E CB 0.126 29.236 29.700 -0.983 0.000 0.832 80 E HN 0.154 nan 8.360 nan 0.000 0.500 81 K N 0.627 120.870 120.400 -0.261 0.000 3.653 81 K HA -0.145 4.173 4.320 -0.003 0.000 0.275 81 K C -2.416 174.132 176.600 -0.087 0.000 0.962 81 K CA 0.288 56.497 56.287 -0.129 0.000 0.773 81 K CB -2.055 30.396 32.500 -0.081 0.000 1.463 81 K HN 0.188 nan 8.250 nan 0.000 0.450 82 P HA -0.014 nan 4.420 nan 0.000 0.266 82 P C 0.832 178.174 177.300 0.070 0.000 1.193 82 P CA -0.059 63.076 63.100 0.058 0.000 0.770 82 P CB 0.541 32.348 31.700 0.178 0.000 0.836 83 D N 0.542 121.003 120.400 0.103 0.000 2.178 83 D HA -0.065 4.573 4.640 -0.003 0.000 0.201 83 D C 0.547 176.902 176.300 0.090 0.000 0.980 83 D CA 1.535 55.602 54.000 0.111 0.000 0.842 83 D CB 0.139 41.053 40.800 0.190 0.000 0.948 83 D HN 0.133 nan 8.370 nan 0.000 0.472 84 L N 0.078 121.365 121.223 0.107 0.000 2.482 84 L HA 0.297 4.635 4.340 -0.003 0.000 0.263 84 L C -1.464 175.468 176.870 0.103 0.000 0.957 84 L CA -0.748 54.144 54.840 0.086 0.000 0.836 84 L CB 2.481 44.587 42.059 0.078 0.000 1.324 84 L HN -0.370 nan 8.230 nan 0.000 0.406 85 V N 5.394 125.356 119.914 0.080 0.000 2.350 85 V HA 0.427 4.545 4.120 -0.003 0.000 0.276 85 V C -0.316 175.813 176.094 0.058 0.000 1.028 85 V CA -0.639 61.710 62.300 0.082 0.000 0.860 85 V CB 1.624 33.491 31.823 0.073 0.000 0.990 85 V HN 0.515 nan 8.190 nan 0.000 0.453 86 V N 5.020 124.970 119.914 0.060 0.000 2.339 86 V HA 0.243 4.361 4.120 -0.003 0.000 0.261 86 V C 0.389 176.499 176.094 0.027 0.000 1.058 86 V CA -0.501 61.821 62.300 0.038 0.000 0.897 86 V CB 0.972 32.820 31.823 0.042 0.000 1.052 86 V HN 0.872 nan 8.190 nan 0.000 0.480 87 N N 5.626 124.336 118.700 0.017 0.000 2.415 87 N HA 0.298 5.036 4.740 -0.003 0.000 0.246 87 N C -0.538 174.975 175.510 0.005 0.000 1.078 87 N CA -0.154 52.903 53.050 0.012 0.000 0.942 87 N CB 0.452 38.947 38.487 0.013 0.000 1.140 87 N HN 0.599 nan 8.380 nan 0.000 0.501 88 I N 3.495 124.065 120.570 0.001 0.000 2.371 88 I HA 0.183 4.351 4.170 -0.003 0.000 0.290 88 I C 0.167 176.281 176.117 -0.004 0.000 1.028 88 I CA -0.795 60.502 61.300 -0.005 0.000 1.345 88 I CB 0.873 38.868 38.000 -0.009 0.000 1.407 88 I HN 0.267 nan 8.210 nan 0.000 0.501 89 V N 2.229 122.143 119.914 -0.001 0.000 2.823 89 V HA 0.542 4.660 4.120 -0.003 0.000 0.312 89 V C -0.709 175.388 176.094 0.005 0.000 1.072 89 V CA -0.820 61.484 62.300 0.007 0.000 0.937 89 V CB 2.035 33.866 31.823 0.014 0.000 1.013 89 V HN 0.618 nan 8.190 nan 0.000 0.430 90 D N 2.972 123.379 120.400 0.012 0.000 2.316 90 D HA 0.536 5.174 4.640 -0.003 0.000 0.245 90 D C 1.075 177.382 176.300 0.011 0.000 1.171 90 D CA 0.393 54.399 54.000 0.009 0.000 0.856 90 D CB 1.862 42.672 40.800 0.016 0.000 1.090 90 D HN 0.902 nan 8.370 nan 0.000 0.476 91 A N 2.996 125.818 122.820 0.004 0.000 2.076 91 A HA -0.149 4.169 4.320 -0.003 0.000 0.220 91 A C 1.807 179.394 177.584 0.006 0.000 1.160 91 A CA 1.962 54.001 52.037 0.003 0.000 0.653 91 A CB -0.551 18.448 19.000 -0.002 0.000 0.801 91 A HN 0.657 nan 8.150 nan 0.000 0.455 92 T N -4.614 109.945 114.554 0.007 0.000 3.107 92 T HA 0.548 4.896 4.350 -0.003 0.000 0.249 92 T C 0.480 175.187 174.700 0.013 0.000 1.096 92 T CA 0.647 62.752 62.100 0.008 0.000 1.012 92 T CB 0.173 69.044 68.868 0.005 0.000 0.977 92 T HN 0.881 nan 8.240 nan 0.000 0.527 93 A N 0.623 123.455 122.820 0.019 0.000 3.415 93 A HA 0.638 4.956 4.320 -0.003 0.000 0.244 93 A C 0.847 178.451 177.584 0.034 0.000 0.988 93 A CA -0.486 51.567 52.037 0.027 0.000 0.991 93 A CB -0.237 18.785 19.000 0.037 0.000 1.240 93 A HN 0.267 nan 8.150 nan 0.000 0.541 94 L N 0.300 121.539 121.223 0.028 0.000 2.017 94 L HA -0.092 4.246 4.340 -0.003 0.000 0.208 94 L C 2.342 179.238 176.870 0.043 0.000 1.073 94 L CA 2.612 57.471 54.840 0.032 0.000 0.745 94 L CB -0.389 41.684 42.059 0.022 0.000 0.894 94 L HN 0.781 nan 8.230 nan 0.000 0.432 95 E N -0.613 119.610 120.200 0.038 0.000 2.058 95 E HA -0.315 4.033 4.350 -0.003 0.000 0.194 95 E C 2.439 179.078 176.600 0.065 0.000 0.997 95 E CA 1.458 57.886 56.400 0.046 0.000 0.801 95 E CB -0.143 29.575 29.700 0.029 0.000 0.746 95 E HN 0.346 nan 8.360 nan 0.000 0.450 96 R N 0.340 120.871 120.500 0.053 0.000 2.091 96 R HA -0.148 4.190 4.340 -0.003 0.000 0.238 96 R C 1.952 178.332 176.300 0.133 0.000 1.136 96 R CA 1.979 58.118 56.100 0.066 0.000 0.959 96 R CB -0.228 30.105 30.300 0.056 0.000 0.856 96 R HN 0.299 nan 8.270 nan 0.000 0.437 97 N N 0.289 119.060 118.700 0.117 0.000 2.216 97 N HA -0.103 4.635 4.740 -0.003 0.000 0.183 97 N C 1.779 177.362 175.510 0.123 0.000 1.017 97 N CA 0.933 54.055 53.050 0.120 0.000 0.861 97 N CB -0.016 38.515 38.487 0.074 0.000 0.986 97 N HN 0.252 nan 8.380 nan 0.000 0.428 98 L N 0.349 121.636 121.223 0.107 0.000 2.450 98 L HA -0.165 4.173 4.340 -0.003 0.000 0.224 98 L C 2.162 179.099 176.870 0.112 0.000 1.149 98 L CA 0.620 55.513 54.840 0.087 0.000 0.816 98 L CB -0.415 41.683 42.059 0.066 0.000 0.932 98 L HN 0.219 nan 8.230 nan 0.000 0.449 99 Y N 0.588 120.911 120.300 0.038 0.000 2.114 99 Y HA -0.299 4.250 4.550 -0.001 0.000 0.284 99 Y C 2.349 178.274 175.900 0.042 0.000 1.143 99 Y CA 1.786 59.908 58.100 0.038 0.000 1.135 99 Y CB -0.111 38.377 38.460 0.046 0.000 0.980 99 Y HN 0.086 nan 8.280 nan 0.000 0.499 100 L N -0.364 120.959 121.223 0.166 0.000 2.046 100 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 100 L C 2.150 179.020 176.870 0.000 0.000 1.077 100 L CA 2.596 57.481 54.840 0.074 0.000 0.747 100 L CB -1.285 40.836 42.059 0.104 0.000 0.896 100 L HN 0.246 nan 8.230 nan 0.000 0.432 101 T N 0.044 114.608 114.554 0.015 0.000 2.699 101 T HA -0.192 4.156 4.350 -0.003 0.000 0.268 101 T C 1.837 176.518 174.700 -0.032 0.000 1.036 101 T CA 1.836 63.935 62.100 -0.001 0.000 1.147 101 T CB -0.345 68.531 68.868 0.013 0.000 0.862 101 T HN 0.184 nan 8.240 nan 0.000 0.446 102 L N 1.137 122.319 121.223 -0.068 0.000 2.093 102 L HA -0.033 4.305 4.340 -0.003 0.000 0.208 102 L C 2.612 179.418 176.870 -0.108 0.000 1.085 102 L CA 1.553 56.336 54.840 -0.094 0.000 0.755 102 L CB -1.056 40.921 42.059 -0.137 0.000 0.904 102 L HN 0.336 nan 8.230 nan 0.000 0.435 103 Q N -0.946 118.768 119.800 -0.144 0.000 2.124 103 Q HA -0.158 4.180 4.340 -0.003 0.000 0.202 103 Q C 2.309 178.279 176.000 -0.051 0.000 0.977 103 Q CA 1.110 56.848 55.803 -0.109 0.000 0.850 103 Q CB -0.193 28.475 28.738 -0.118 0.000 0.901 103 Q HN 0.468 nan 8.270 nan 0.000 0.429 104 L N -0.156 121.047 121.223 -0.033 0.000 2.056 104 L HA -0.181 4.157 4.340 -0.003 0.000 0.207 104 L C 2.438 179.302 176.870 -0.010 0.000 1.078 104 L CA 1.044 55.879 54.840 -0.009 0.000 0.749 104 L CB -0.350 41.711 42.059 0.003 0.000 0.901 104 L HN 0.309 nan 8.230 nan 0.000 0.433 105 M N -0.547 119.042 119.600 -0.018 0.000 2.117 105 M HA -0.247 4.231 4.480 -0.003 0.000 0.262 105 M C 2.245 178.534 176.300 -0.018 0.000 1.065 105 M CA 1.768 57.058 55.300 -0.015 0.000 1.114 105 M CB -0.441 32.148 32.600 -0.019 0.000 1.361 105 M HN 0.199 nan 8.290 nan 0.000 0.408 106 E N 1.281 121.464 120.200 -0.028 0.000 2.118 106 E HA -0.212 4.136 4.350 -0.003 0.000 0.195 106 E C 1.820 178.410 176.600 -0.017 0.000 0.992 106 E CA 1.503 57.887 56.400 -0.027 0.000 0.804 106 E CB -0.084 29.591 29.700 -0.040 0.000 0.741 106 E HN 0.615 nan 8.360 nan 0.000 0.458 107 M N -2.530 117.061 119.600 -0.014 0.000 2.563 107 M HA 0.316 4.794 4.480 -0.003 0.000 0.231 107 M C 1.162 177.460 176.300 -0.003 0.000 1.136 107 M CA 0.965 56.260 55.300 -0.007 0.000 1.026 107 M CB 0.557 33.155 32.600 -0.003 0.000 1.597 107 M HN 0.128 nan 8.290 nan 0.000 0.495 108 G N 1.196 109.994 108.800 -0.003 0.000 2.136 108 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.242 108 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.242 108 G C 0.175 175.078 174.900 0.005 0.000 0.989 108 G CA 0.079 45.178 45.100 -0.000 0.000 0.682 108 G HN 0.991 nan 8.290 nan 0.000 0.522 109 A N -0.185 122.640 122.820 0.008 0.000 2.477 109 A HA 0.539 4.857 4.320 -0.003 0.000 0.246 109 A C 0.639 178.234 177.584 0.017 0.000 1.078 109 A CA 0.384 52.431 52.037 0.017 0.000 0.770 109 A CB 0.262 19.277 19.000 0.025 0.000 1.011 109 A HN 0.784 nan 8.150 nan 0.000 0.494 110 N N 1.240 119.954 118.700 0.023 0.000 2.416 110 N HA 0.284 5.022 4.740 -0.003 0.000 0.265 110 N C -1.016 174.509 175.510 0.025 0.000 1.195 110 N CA 0.160 53.223 53.050 0.022 0.000 0.943 110 N CB -0.060 38.443 38.487 0.027 0.000 1.115 110 N HN 0.529 nan 8.380 nan 0.000 0.481 111 L N 3.683 124.916 121.223 0.017 0.000 2.342 111 L HA 0.743 5.081 4.340 -0.003 0.000 0.271 111 L C -1.471 175.404 176.870 0.009 0.000 1.008 111 L CA -0.995 53.855 54.840 0.016 0.000 0.818 111 L CB 1.661 43.727 42.059 0.012 0.000 1.296 111 L HN 0.486 nan 8.230 nan 0.000 0.427 112 L N 4.130 125.359 121.223 0.009 0.000 2.464 112 L HA 0.589 4.927 4.340 -0.003 0.000 0.266 112 L C -1.996 174.873 176.870 -0.003 0.000 0.965 112 L CA -0.394 54.445 54.840 -0.002 0.000 0.833 112 L CB 1.888 43.942 42.059 -0.008 0.000 1.296 112 L HN 0.527 nan 8.230 nan 0.000 0.405 113 L N 4.607 125.825 121.223 -0.009 0.000 2.272 113 L HA 0.809 5.147 4.340 -0.003 0.000 0.289 113 L C -0.072 176.788 176.870 -0.017 0.000 1.032 113 L CA -0.109 54.726 54.840 -0.008 0.000 0.810 113 L CB 1.241 43.297 42.059 -0.005 0.000 1.205 113 L HN 0.817 nan 8.230 nan 0.000 0.422 114 A N 5.197 128.007 122.820 -0.017 0.000 2.253 114 A HA 0.537 4.855 4.320 -0.003 0.000 0.316 114 A C -0.792 176.780 177.584 -0.020 0.000 1.327 114 A CA -0.465 51.556 52.037 -0.026 0.000 0.917 114 A CB 0.256 19.237 19.000 -0.031 0.000 1.162 114 A HN 0.599 nan 8.150 nan 0.000 0.535 115 L N 3.430 124.640 121.223 -0.022 0.000 2.288 115 L HA 0.369 4.707 4.340 -0.003 0.000 0.283 115 L C -0.070 176.788 176.870 -0.019 0.000 1.072 115 L CA -0.087 54.743 54.840 -0.015 0.000 0.862 115 L CB -0.043 42.008 42.059 -0.013 0.000 1.245 115 L HN 0.751 nan 8.230 nan 0.000 0.432 116 N N 2.941 121.631 118.700 -0.017 0.000 2.458 116 N HA 0.333 5.071 4.740 -0.003 0.000 0.271 116 N C -0.321 175.180 175.510 -0.016 0.000 1.210 116 N CA -0.193 52.845 53.050 -0.020 0.000 0.978 116 N CB 0.740 39.215 38.487 -0.021 0.000 1.206 116 N HN 0.431 nan 8.380 nan 0.000 0.536 117 K N 0.274 120.663 120.400 -0.018 0.000 3.117 117 K HA -0.172 4.146 4.320 -0.003 0.000 0.269 117 K C 0.524 177.117 176.600 -0.013 0.000 1.098 117 K CA 0.256 56.534 56.287 -0.015 0.000 0.785 117 K CB -1.133 31.361 32.500 -0.010 0.000 1.242 117 K HN 0.515 nan 8.250 nan 0.000 0.491 118 M N 0.644 120.235 119.600 -0.015 0.000 2.279 118 M HA -0.140 4.338 4.480 -0.003 0.000 0.264 118 M C 2.008 178.301 176.300 -0.012 0.000 1.062 118 M CA 1.980 57.272 55.300 -0.013 0.000 1.099 118 M CB -0.701 31.889 32.600 -0.017 0.000 1.394 118 M HN 0.389 nan 8.290 nan 0.000 0.426 119 D N 0.032 120.424 120.400 -0.013 0.000 2.144 119 D HA -0.176 4.462 4.640 -0.003 0.000 0.200 119 D C 2.037 178.331 176.300 -0.009 0.000 0.978 119 D CA 0.920 54.913 54.000 -0.012 0.000 0.833 119 D CB -0.734 40.058 40.800 -0.013 0.000 0.961 119 D HN 0.248 nan 8.370 nan 0.000 0.470 120 L N 1.366 122.583 121.223 -0.009 0.000 2.027 120 L HA 0.019 4.357 4.340 -0.003 0.000 0.206 120 L C 2.619 179.487 176.870 -0.005 0.000 1.074 120 L CA 1.945 56.781 54.840 -0.006 0.000 0.745 120 L CB -1.098 40.958 42.059 -0.006 0.000 0.898 120 L HN 0.120 nan 8.230 nan 0.000 0.433 121 A N -0.464 122.353 122.820 -0.005 0.000 1.892 121 A HA -0.315 4.003 4.320 -0.003 0.000 0.218 121 A C 2.465 180.046 177.584 -0.004 0.000 1.188 121 A CA 2.260 54.295 52.037 -0.003 0.000 0.631 121 A CB -0.757 18.241 19.000 -0.004 0.000 0.822 121 A HN 0.504 nan 8.150 nan 0.000 0.447 122 K N 0.194 120.590 120.400 -0.005 0.000 2.032 122 K HA -0.194 4.124 4.320 -0.003 0.000 0.209 122 K C 2.233 178.830 176.600 -0.004 0.000 1.048 122 K CA 2.114 58.398 56.287 -0.005 0.000 0.927 122 K CB -0.280 32.216 32.500 -0.007 0.000 0.712 122 K HN 0.602 nan 8.250 nan 0.000 0.441 123 S N 0.240 115.937 115.700 -0.004 0.000 2.481 123 S HA -0.032 4.436 4.470 -0.003 0.000 0.231 123 S C 1.650 176.248 174.600 -0.003 0.000 0.996 123 S CA 0.506 58.704 58.200 -0.004 0.000 0.942 123 S CB -0.115 63.083 63.200 -0.004 0.000 0.768 123 S HN 0.369 nan 8.310 nan 0.000 0.520 124 L N 0.717 121.938 121.223 -0.003 0.000 2.667 124 L HA 0.388 4.726 4.340 -0.003 0.000 0.232 124 L C 1.668 178.537 176.870 -0.002 0.000 1.138 124 L CA 0.227 55.066 54.840 -0.002 0.000 0.921 124 L CB -0.375 41.683 42.059 -0.001 0.000 1.180 124 L HN 0.551 nan 8.230 nan 0.000 0.487 125 G N 1.275 110.074 108.800 -0.002 0.000 2.155 125 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.257 125 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.257 125 G C 0.249 175.148 174.900 -0.002 0.000 0.983 125 G CA -0.032 45.067 45.100 -0.002 0.000 0.676 125 G HN 0.343 nan 8.290 nan 0.000 0.528 126 I N 1.550 122.119 120.570 -0.001 0.000 2.352 126 I HA 0.354 4.522 4.170 -0.003 0.000 0.290 126 I C 0.627 176.743 176.117 -0.001 0.000 1.036 126 I CA -0.439 60.860 61.300 -0.001 0.000 1.336 126 I CB 0.851 38.852 38.000 0.000 0.000 1.407 126 I HN 0.427 nan 8.210 nan 0.000 0.497 127 E N 7.554 127.754 120.200 -0.001 0.000 2.156 127 E HA 0.549 4.897 4.350 -0.003 0.000 0.279 127 E C -1.152 175.447 176.600 -0.001 0.000 0.965 127 E CA -0.756 55.643 56.400 -0.002 0.000 0.789 127 E CB 1.778 31.477 29.700 -0.002 0.000 1.098 127 E HN 0.322 nan 8.360 nan 0.000 0.397 128 I N 2.860 123.429 120.570 -0.002 0.000 2.362 128 I HA 0.168 4.336 4.170 -0.003 0.000 0.289 128 I C -0.348 175.768 176.117 -0.002 0.000 0.994 128 I CA -0.811 60.489 61.300 -0.001 0.000 1.158 128 I CB 1.237 39.236 38.000 -0.002 0.000 1.315 128 I HN 0.738 nan 8.210 nan 0.000 0.451 129 D N 6.451 126.850 120.400 -0.001 0.000 2.435 129 D HA 0.107 4.745 4.640 -0.003 0.000 0.230 129 D C 1.109 177.407 176.300 -0.003 0.000 1.215 129 D CA 0.013 54.011 54.000 -0.002 0.000 0.947 129 D CB 1.176 41.975 40.800 -0.001 0.000 1.048 129 D HN 0.275 nan 8.370 nan 0.000 0.512 130 V N 3.656 123.567 119.914 -0.005 0.000 2.343 130 V HA -0.232 3.886 4.120 -0.003 0.000 0.247 130 V C 1.637 177.728 176.094 -0.006 0.000 1.051 130 V CA 1.562 63.858 62.300 -0.006 0.000 1.036 130 V CB -0.187 31.630 31.823 -0.010 0.000 0.654 130 V HN 0.462 nan 8.190 nan 0.000 0.451 131 D N -0.487 119.910 120.400 -0.005 0.000 2.178 131 D HA -0.155 4.483 4.640 -0.003 0.000 0.201 131 D C 2.175 178.473 176.300 -0.003 0.000 0.980 131 D CA 1.136 55.133 54.000 -0.005 0.000 0.842 131 D CB -0.127 40.670 40.800 -0.004 0.000 0.948 131 D HN 0.406 nan 8.370 nan 0.000 0.472 132 K N -0.021 120.377 120.400 -0.002 0.000 2.116 132 K HA -0.049 4.269 4.320 -0.003 0.000 0.203 132 K C 1.956 178.556 176.600 -0.000 0.000 1.052 132 K CA 0.249 56.536 56.287 -0.001 0.000 0.952 132 K CB -0.045 32.455 32.500 -0.000 0.000 0.729 132 K HN -0.004 nan 8.250 nan 0.000 0.446 133 L N 2.120 123.343 121.223 -0.000 0.000 2.083 133 L HA -0.131 4.207 4.340 -0.003 0.000 0.209 133 L C 1.979 178.848 176.870 -0.001 0.000 1.083 133 L CA 1.811 56.651 54.840 0.001 0.000 0.752 133 L CB -0.394 41.665 42.059 0.001 0.000 0.899 133 L HN 0.246 nan 8.230 nan 0.000 0.433 134 E N -0.738 119.460 120.200 -0.002 0.000 2.051 134 E HA -0.250 4.098 4.350 -0.003 0.000 0.192 134 E C 2.179 178.777 176.600 -0.002 0.000 0.991 134 E CA 1.354 57.752 56.400 -0.004 0.000 0.799 134 E CB 0.017 29.713 29.700 -0.005 0.000 0.748 134 E HN 0.448 nan 8.360 nan 0.000 0.449 135 K N 0.214 120.613 120.400 -0.002 0.000 2.026 135 K HA -0.144 4.174 4.320 -0.003 0.000 0.208 135 K C 2.143 178.743 176.600 -0.000 0.000 1.048 135 K CA 1.380 57.667 56.287 -0.001 0.000 0.929 135 K CB -0.123 32.377 32.500 -0.001 0.000 0.713 135 K HN 0.162 nan 8.250 nan 0.000 0.439 136 I N 0.999 121.570 120.570 0.000 0.000 2.142 136 I HA -0.316 3.852 4.170 -0.003 0.000 0.240 136 I C 2.229 178.346 176.117 0.000 0.000 1.078 136 I CA 1.395 62.696 61.300 0.001 0.000 1.343 136 I CB -0.338 37.664 38.000 0.002 0.000 1.046 136 I HN 0.132 nan 8.210 nan 0.000 0.405 137 L N 0.236 121.459 121.223 0.000 0.000 2.056 137 L HA -0.032 4.306 4.340 -0.003 0.000 0.207 137 L C 1.767 178.637 176.870 -0.002 0.000 1.078 137 L CA 1.166 56.005 54.840 -0.001 0.000 0.749 137 L CB -0.758 41.301 42.059 -0.000 0.000 0.901 137 L HN 0.583 nan 8.230 nan 0.000 0.433 138 G N -0.221 108.578 108.800 -0.001 0.000 2.132 138 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.234 138 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.234 138 G C -0.040 174.859 174.900 -0.002 0.000 0.989 138 G CA 0.066 45.165 45.100 -0.001 0.000 0.676 138 G HN 0.139 nan 8.290 nan 0.000 0.522 139 V N -0.159 119.753 119.914 -0.002 0.000 2.769 139 V HA 0.656 4.774 4.120 -0.003 0.000 0.312 139 V C 0.473 176.564 176.094 -0.006 0.000 1.061 139 V CA -1.352 60.946 62.300 -0.003 0.000 0.931 139 V CB 1.943 33.765 31.823 -0.002 0.000 1.010 139 V HN 0.222 nan 8.190 nan 0.000 0.433 140 K N 2.098 122.493 120.400 -0.008 0.000 2.326 140 K HA 0.441 4.759 4.320 -0.003 0.000 0.275 140 K C -0.859 175.731 176.600 -0.016 0.000 1.018 140 K CA 0.202 56.481 56.287 -0.013 0.000 0.962 140 K CB 0.949 33.438 32.500 -0.018 0.000 0.953 140 K HN 0.442 nan 8.250 nan 0.000 0.475 141 V N 4.371 124.275 119.914 -0.018 0.000 2.487 141 V HA 0.353 4.471 4.120 -0.003 0.000 0.298 141 V C -0.847 175.231 176.094 -0.027 0.000 1.028 141 V CA -0.995 61.293 62.300 -0.019 0.000 0.860 141 V CB 1.895 33.710 31.823 -0.013 0.000 0.991 141 V HN 0.419 nan 8.190 nan 0.000 0.427 142 V N 7.400 127.294 119.914 -0.033 0.000 2.334 142 V HA 0.381 4.499 4.120 -0.003 0.000 0.281 142 V C -2.450 173.620 176.094 -0.040 0.000 1.016 142 V CA -1.990 60.283 62.300 -0.044 0.000 0.832 142 V CB 1.638 33.424 31.823 -0.063 0.000 0.999 142 V HN 0.719 nan 8.190 nan 0.000 0.439 143 P HA 0.499 nan 4.420 nan 0.000 0.281 143 P C -0.753 176.524 177.300 -0.038 0.000 1.252 143 P CA -0.099 62.982 63.100 -0.031 0.000 0.778 143 P CB 0.808 32.493 31.700 -0.025 0.000 0.895 144 L N -0.602 120.599 121.223 -0.037 0.000 2.600 144 L HA 0.789 5.128 4.340 -0.003 0.000 0.257 144 L C -0.994 175.854 176.870 -0.036 0.000 1.048 144 L CA -0.810 54.005 54.840 -0.043 0.000 0.869 144 L CB 1.942 43.967 42.059 -0.057 0.000 1.482 144 L HN -0.044 nan 8.230 nan 0.000 0.408 145 S N 0.380 116.057 115.700 -0.037 0.000 2.539 145 S HA 0.561 5.029 4.470 -0.003 0.000 0.235 145 S C 0.634 175.211 174.600 -0.038 0.000 1.326 145 S CA 0.005 58.185 58.200 -0.032 0.000 1.183 145 S CB 1.461 64.645 63.200 -0.027 0.000 1.073 145 S HN 0.868 nan 8.310 nan 0.000 0.480 146 A N 2.496 125.292 122.820 -0.040 0.000 1.969 146 A HA 0.128 4.446 4.320 -0.003 0.000 0.218 146 A C 2.148 179.706 177.584 -0.043 0.000 1.169 146 A CA 1.543 53.552 52.037 -0.046 0.000 0.635 146 A CB -0.563 18.410 19.000 -0.044 0.000 0.810 146 A HN 0.828 nan 8.150 nan 0.000 0.445 147 A N -0.505 122.293 122.820 -0.038 0.000 2.067 147 A HA -0.045 4.273 4.320 -0.003 0.000 0.219 147 A C 1.890 179.454 177.584 -0.033 0.000 1.158 147 A CA 1.346 53.360 52.037 -0.039 0.000 0.661 147 A CB -0.219 18.759 19.000 -0.037 0.000 0.801 147 A HN 0.455 nan 8.150 nan 0.000 0.452 148 K N -0.266 120.116 120.400 -0.030 0.000 2.387 148 K HA 0.085 4.403 4.320 -0.003 0.000 0.198 148 K C -0.493 176.089 176.600 -0.029 0.000 1.022 148 K CA -0.012 56.260 56.287 -0.025 0.000 1.128 148 K CB 0.180 32.667 32.500 -0.022 0.000 0.853 148 K HN 0.438 nan 8.250 nan 0.000 0.523 149 K N 0.648 121.026 120.400 -0.038 0.000 3.077 149 K HA -0.196 4.122 4.320 -0.003 0.000 0.264 149 K C -0.487 176.085 176.600 -0.047 0.000 1.008 149 K CA 0.830 57.089 56.287 -0.046 0.000 0.740 149 K CB -1.728 30.748 32.500 -0.040 0.000 1.273 149 K HN 0.262 nan 8.250 nan 0.000 0.477 150 M N 0.030 119.602 119.600 -0.046 0.000 2.227 150 M HA 0.317 4.795 4.480 -0.003 0.000 0.335 150 M C 1.132 177.399 176.300 -0.055 0.000 1.053 150 M CA 0.491 55.764 55.300 -0.045 0.000 0.973 150 M CB 2.001 34.581 32.600 -0.034 0.000 1.623 150 M HN 0.389 nan 8.290 nan 0.000 0.434 151 G N 1.911 110.674 108.800 -0.062 0.000 2.141 151 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.231 151 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.231 151 G C 0.486 175.322 174.900 -0.107 0.000 0.984 151 G CA -0.251 44.804 45.100 -0.075 0.000 0.660 151 G HN 0.643 nan 8.290 nan 0.000 0.525 152 I N 0.947 121.446 120.570 -0.118 0.000 2.353 152 I HA -0.016 4.152 4.170 -0.003 0.000 0.248 152 I C 2.368 178.353 176.117 -0.221 0.000 1.119 152 I CA 1.999 63.197 61.300 -0.170 0.000 1.417 152 I CB -0.811 37.092 38.000 -0.162 0.000 1.078 152 I HN 0.557 nan 8.210 nan 0.000 0.421 153 E N 1.176 121.276 120.200 -0.168 0.000 2.152 153 E HA -0.227 4.121 4.350 -0.003 0.000 0.192 153 E C 1.870 178.345 176.600 -0.209 0.000 0.983 153 E CA 1.003 57.298 56.400 -0.174 0.000 0.818 153 E CB 0.223 29.882 29.700 -0.067 0.000 0.758 153 E HN 0.322 nan 8.360 nan 0.000 0.467 154 E N 0.536 120.643 120.200 -0.155 0.000 2.077 154 E HA -0.185 4.163 4.350 -0.003 0.000 0.193 154 E C 1.855 178.334 176.600 -0.201 0.000 0.989 154 E CA 0.848 57.160 56.400 -0.146 0.000 0.800 154 E CB -0.250 29.392 29.700 -0.097 0.000 0.746 154 E HN 0.220 nan 8.360 nan 0.000 0.452 155 L N 1.215 122.308 121.223 -0.216 0.000 2.017 155 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 155 L C 1.630 178.294 176.870 -0.343 0.000 1.073 155 L CA 1.913 56.613 54.840 -0.233 0.000 0.745 155 L CB -0.295 41.636 42.059 -0.213 0.000 0.894 155 L HN -0.040 nan 8.230 nan 0.000 0.432 156 K N -0.544 119.560 120.400 -0.493 0.000 2.103 156 K HA -0.248 4.070 4.320 -0.003 0.000 0.207 156 K C 2.178 178.253 176.600 -0.874 0.000 1.048 156 K CA 1.812 57.672 56.287 -0.712 0.000 0.930 156 K CB -0.178 31.829 32.500 -0.822 0.000 0.716 156 K HN 0.337 nan 8.250 nan 0.000 0.444 157 K N 0.769 120.719 120.400 -0.750 0.000 2.031 157 K HA -0.061 4.257 4.320 -0.003 0.000 0.205 157 K C 2.141 178.572 176.600 -0.281 0.000 1.049 157 K CA 1.062 57.005 56.287 -0.574 0.000 0.939 157 K CB -0.068 32.282 32.500 -0.250 0.000 0.717 157 K HN 0.090 nan 8.250 nan 0.000 0.438 158 A N 1.508 124.194 122.820 -0.223 0.000 1.902 158 A HA -0.130 4.188 4.320 -0.003 0.000 0.217 158 A C 2.088 179.592 177.584 -0.133 0.000 1.181 158 A CA 1.444 53.400 52.037 -0.136 0.000 0.623 158 A CB -0.615 18.318 19.000 -0.112 0.000 0.818 158 A HN 0.361 nan 8.150 nan 0.000 0.443 159 I N 0.662 121.118 120.570 -0.190 0.000 2.127 159 I HA -0.295 3.874 4.170 -0.003 0.000 0.241 159 I C 2.921 178.953 176.117 -0.142 0.000 1.075 159 I CA 1.826 63.032 61.300 -0.157 0.000 1.334 159 I CB -0.367 37.523 38.000 -0.183 0.000 1.040 159 I HN 0.534 nan 8.210 nan 0.000 0.405 160 S N 0.741 116.305 115.700 -0.226 0.000 2.419 160 S HA -0.125 4.343 4.470 -0.003 0.000 0.233 160 S C 1.882 176.507 174.600 0.042 0.000 1.016 160 S CA 0.995 59.209 58.200 0.023 0.000 0.974 160 S CB -0.684 62.634 63.200 0.197 0.000 0.786 160 S HN 0.438 nan 8.310 nan 0.000 0.492 161 I N 1.532 122.099 120.570 -0.005 0.000 2.400 161 I HA 0.072 4.240 4.170 -0.003 0.000 0.248 161 I C 2.945 179.050 176.117 -0.020 0.000 1.109 161 I CA 0.818 62.120 61.300 0.003 0.000 1.425 161 I CB -0.465 37.536 38.000 0.002 0.000 1.094 161 I HN 0.398 nan 8.210 nan 0.000 0.425 162 A N 0.660 123.460 122.820 -0.035 0.000 2.015 162 A HA -0.137 4.181 4.320 -0.003 0.000 0.219 162 A C 2.289 179.849 177.584 -0.039 0.000 1.163 162 A CA 1.708 53.727 52.037 -0.029 0.000 0.646 162 A CB -0.894 18.091 19.000 -0.025 0.000 0.806 162 A HN 0.372 nan 8.150 nan 0.000 0.448 163 V N -2.733 117.127 119.914 -0.091 0.000 2.970 163 V HA -0.069 4.049 4.120 -0.003 0.000 0.260 163 V C 1.666 177.694 176.094 -0.111 0.000 1.100 163 V CA 2.038 64.243 62.300 -0.158 0.000 1.122 163 V CB -0.679 30.848 31.823 -0.494 0.000 0.721 163 V HN 0.501 nan 8.190 nan 0.000 0.483 164 K N 0.224 120.579 120.400 -0.074 0.000 2.323 164 K HA 0.158 4.476 4.320 -0.003 0.000 0.197 164 K C 0.334 176.943 176.600 0.015 0.000 1.043 164 K CA 0.292 56.580 56.287 0.001 0.000 0.997 164 K CB 0.034 32.544 32.500 0.017 0.000 0.807 164 K HN 0.485 nan 8.250 nan 0.000 0.497 165 D N 0.000 120.402 120.400 0.003 0.000 6.856 165 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 165 D CA 0.000 54.005 54.000 0.008 0.000 0.868 165 D CB 0.000 40.802 40.800 0.003 0.000 0.688 165 D HN 0.000 nan 8.370 nan 0.000 0.683