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 3ge4_1_A DATA FIRST_RESID 6 DATA SEQUENCE SMHATRNDLP SNTKTTMIAL LNENLAATID LALITKQAHW NLKGPQFIAV DATA SEQUENCE HEMLDGFRAE LDDHVDTIAE RAVQIGGTAY GTTQVVVKES RLKPYPTDIY DATA SEQUENCE AVHDHLVALI ERYGDVANLV RKSIKDADDA GDDDTADIFT AASRSLDKAL DATA SEQUENCE WFLEAHVQES N 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.635 174.600 0.058 0.000 1.055 6 S CA 0.000 58.244 58.200 0.074 0.000 1.107 6 S CB 0.000 63.297 63.200 0.162 0.000 0.593 7 M N 2.131 121.718 119.600 -0.021 0.000 2.537 7 M HA 0.619 5.101 4.480 0.003 0.000 0.324 7 M C -0.824 175.381 176.300 -0.159 0.000 1.187 7 M CA 0.093 55.386 55.300 -0.012 0.000 0.993 7 M CB 1.094 33.687 32.600 -0.011 0.000 1.666 7 M HN 0.339 nan 8.290 nan 0.000 0.461 8 H N -0.509 118.561 119.070 -0.001 0.000 2.821 8 H HA 0.685 5.243 4.556 0.003 0.000 0.373 8 H C -0.410 174.916 175.328 -0.004 0.000 1.165 8 H CA -0.589 55.457 56.048 -0.004 0.000 1.154 8 H CB 1.653 31.409 29.762 -0.011 0.000 1.765 8 H HN 0.855 nan 8.280 nan 0.000 0.549 9 A N 1.480 124.364 122.820 0.107 0.000 2.462 9 A HA 0.485 4.807 4.320 0.003 0.000 0.243 9 A C 0.138 177.755 177.584 0.056 0.000 1.076 9 A CA 0.415 52.486 52.037 0.057 0.000 0.773 9 A CB 0.152 19.176 19.000 0.039 0.000 1.010 9 A HN 0.596 nan 8.150 nan 0.000 0.493 10 T N 0.468 115.042 114.554 0.033 0.000 2.923 10 T HA 0.399 4.751 4.350 0.003 0.000 0.311 10 T C 0.707 175.415 174.700 0.013 0.000 1.183 10 T CA -0.718 61.395 62.100 0.022 0.000 1.020 10 T CB 0.981 69.861 68.868 0.018 0.000 1.165 10 T HN 0.564 nan 8.240 nan 0.000 0.482 11 R N 1.987 122.492 120.500 0.008 0.000 2.280 11 R HA 0.052 4.394 4.340 0.003 0.000 0.207 11 R C 0.842 177.143 176.300 0.002 0.000 1.043 11 R CA 0.095 56.198 56.100 0.004 0.000 1.006 11 R CB -0.611 29.690 30.300 0.002 0.000 0.885 11 R HN 0.572 nan 8.270 nan 0.000 0.467 12 N N 2.980 121.681 118.700 0.002 0.000 2.411 12 N HA -0.118 4.624 4.740 0.003 0.000 0.265 12 N C -0.109 175.402 175.510 0.002 0.000 1.266 12 N CA 0.425 53.475 53.050 -0.000 0.000 0.889 12 N CB 0.671 39.157 38.487 -0.001 0.000 1.069 12 N HN 0.108 nan 8.380 nan 0.000 0.476 13 D N 3.830 124.230 120.400 0.001 0.000 2.427 13 D HA 0.038 4.680 4.640 0.003 0.000 0.224 13 D C 0.639 176.940 176.300 0.003 0.000 1.157 13 D CA -0.296 53.706 54.000 0.002 0.000 0.828 13 D CB -0.426 40.375 40.800 0.001 0.000 0.974 13 D HN 0.379 nan 8.370 nan 0.000 0.498 14 L N 0.902 122.126 121.223 0.002 0.000 2.525 14 L HA 0.100 4.442 4.340 0.003 0.000 0.278 14 L C -1.755 175.119 176.870 0.006 0.000 1.218 14 L CA -1.080 53.763 54.840 0.004 0.000 0.878 14 L CB 0.233 42.294 42.059 0.004 0.000 1.127 14 L HN -0.134 nan 8.230 nan 0.000 0.492 15 P HA -0.056 nan 4.420 nan 0.000 0.266 15 P C 0.517 177.823 177.300 0.010 0.000 1.193 15 P CA 0.040 63.145 63.100 0.008 0.000 0.770 15 P CB 0.589 32.294 31.700 0.008 0.000 0.836 16 S N 2.294 118.000 115.700 0.009 0.000 2.382 16 S HA -0.213 4.259 4.470 0.003 0.000 0.228 16 S C 1.530 176.138 174.600 0.013 0.000 1.027 16 S CA 1.460 59.666 58.200 0.011 0.000 0.991 16 S CB -1.126 62.079 63.200 0.008 0.000 0.823 16 S HN 0.591 nan 8.310 nan 0.000 0.469 17 N N 1.962 120.669 118.700 0.012 0.000 2.188 17 N HA -0.106 4.636 4.740 0.003 0.000 0.184 17 N C 1.491 177.011 175.510 0.017 0.000 1.018 17 N CA 1.942 55.000 53.050 0.013 0.000 0.858 17 N CB -1.655 36.839 38.487 0.010 0.000 0.989 17 N HN 0.430 nan 8.380 nan 0.000 0.426 18 T N 1.442 116.006 114.554 0.017 0.000 2.684 18 T HA -0.106 4.246 4.350 0.003 0.000 0.267 18 T C 1.780 176.495 174.700 0.026 0.000 1.036 18 T CA 1.677 63.789 62.100 0.021 0.000 1.148 18 T CB -0.154 68.725 68.868 0.018 0.000 0.863 18 T HN 0.376 nan 8.240 nan 0.000 0.436 19 K N 0.552 120.965 120.400 0.022 0.000 2.020 19 K HA -0.128 4.194 4.320 0.003 0.000 0.212 19 K C 2.629 179.249 176.600 0.033 0.000 1.050 19 K CA 1.799 58.101 56.287 0.025 0.000 0.929 19 K CB -0.525 31.988 32.500 0.022 0.000 0.714 19 K HN 0.290 nan 8.250 nan 0.000 0.443 20 T N 0.587 115.159 114.554 0.030 0.000 2.684 20 T HA -0.139 4.213 4.350 0.003 0.000 0.267 20 T C 1.967 176.691 174.700 0.039 0.000 1.036 20 T CA 1.925 64.045 62.100 0.034 0.000 1.148 20 T CB -0.436 68.448 68.868 0.026 0.000 0.863 20 T HN 0.296 nan 8.240 nan 0.000 0.436 21 T N 2.297 116.872 114.554 0.035 0.000 2.777 21 T HA 0.019 4.371 4.350 0.003 0.000 0.266 21 T C 2.034 176.768 174.700 0.057 0.000 1.040 21 T CA 0.861 62.984 62.100 0.038 0.000 1.141 21 T CB -0.203 68.684 68.868 0.032 0.000 0.868 21 T HN 0.181 nan 8.240 nan 0.000 0.444 22 M N 0.566 120.203 119.600 0.062 0.000 2.200 22 M HA 0.131 4.612 4.480 0.003 0.000 0.265 22 M C 2.297 178.651 176.300 0.090 0.000 1.066 22 M CA 1.099 56.450 55.300 0.086 0.000 1.127 22 M CB -1.148 31.490 32.600 0.064 0.000 1.379 22 M HN 0.267 nan 8.290 nan 0.000 0.420 23 I N 0.484 121.097 120.570 0.072 0.000 2.208 23 I HA -0.284 3.888 4.170 0.003 0.000 0.245 23 I C 2.627 178.807 176.117 0.105 0.000 1.097 23 I CA 1.417 62.767 61.300 0.084 0.000 1.363 23 I CB -0.607 37.442 38.000 0.082 0.000 1.051 23 I HN 0.221 nan 8.210 nan 0.000 0.413 24 A N 0.443 123.315 122.820 0.087 0.000 1.902 24 A HA -0.205 4.116 4.320 0.003 0.000 0.217 24 A C 2.244 179.876 177.584 0.081 0.000 1.181 24 A CA 1.561 53.642 52.037 0.073 0.000 0.623 24 A CB -0.763 18.261 19.000 0.041 0.000 0.818 24 A HN 0.391 nan 8.150 nan 0.000 0.443 25 L N -0.356 120.926 121.223 0.098 0.000 2.056 25 L HA -0.057 4.285 4.340 0.003 0.000 0.207 25 L C 2.254 179.248 176.870 0.207 0.000 1.078 25 L CA 1.585 56.493 54.840 0.113 0.000 0.749 25 L CB -0.537 41.604 42.059 0.138 0.000 0.901 25 L HN 0.384 nan 8.230 nan 0.000 0.433 26 L N -0.326 121.050 121.223 0.256 0.000 2.017 26 L HA -0.221 4.121 4.340 0.003 0.000 0.208 26 L C 2.389 179.367 176.870 0.180 0.000 1.073 26 L CA 1.361 56.359 54.840 0.264 0.000 0.745 26 L CB -0.807 41.325 42.059 0.121 0.000 0.894 26 L HN 0.369 nan 8.230 nan 0.000 0.432 27 N N -0.254 118.535 118.700 0.147 0.000 2.166 27 N HA -0.231 4.511 4.740 0.003 0.000 0.186 27 N C 1.772 177.341 175.510 0.099 0.000 1.019 27 N CA 1.244 54.379 53.050 0.142 0.000 0.856 27 N CB -0.058 38.547 38.487 0.197 0.000 0.993 27 N HN 0.449 nan 8.380 nan 0.000 0.426 28 E N 0.980 121.223 120.200 0.073 0.000 2.051 28 E HA -0.121 4.231 4.350 0.003 0.000 0.192 28 E C 1.455 178.070 176.600 0.025 0.000 0.991 28 E CA 0.927 57.344 56.400 0.030 0.000 0.799 28 E CB 0.071 29.771 29.700 0.000 0.000 0.748 28 E HN 0.316 nan 8.360 nan 0.000 0.449 29 N N 0.559 119.290 118.700 0.052 0.000 2.244 29 N HA -0.145 4.597 4.740 0.003 0.000 0.183 29 N C 2.008 177.561 175.510 0.072 0.000 1.016 29 N CA 0.675 53.756 53.050 0.052 0.000 0.866 29 N CB -0.146 38.423 38.487 0.138 0.000 0.980 29 N HN 0.180 nan 8.380 nan 0.000 0.430 30 L N 1.680 122.961 121.223 0.096 0.000 2.012 30 L HA -0.093 4.249 4.340 0.003 0.000 0.210 30 L C 2.269 179.167 176.870 0.047 0.000 1.073 30 L CA 1.614 56.499 54.840 0.075 0.000 0.748 30 L CB -0.902 41.208 42.059 0.084 0.000 0.891 30 L HN 0.063 nan 8.230 nan 0.000 0.431 31 A N -0.527 122.321 122.820 0.046 0.000 1.902 31 A HA -0.127 4.195 4.320 0.003 0.000 0.217 31 A C 2.450 180.035 177.584 0.002 0.000 1.181 31 A CA 1.999 54.052 52.037 0.028 0.000 0.623 31 A CB -1.234 17.782 19.000 0.027 0.000 0.818 31 A HN 0.598 nan 8.150 nan 0.000 0.443 32 A N -0.409 122.404 122.820 -0.011 0.000 1.902 32 A HA -0.091 4.230 4.320 0.003 0.000 0.217 32 A C 2.437 179.984 177.584 -0.063 0.000 1.181 32 A CA 2.545 54.558 52.037 -0.040 0.000 0.623 32 A CB -1.264 17.704 19.000 -0.052 0.000 0.818 32 A HN 0.752 nan 8.150 nan 0.000 0.443 33 T N -1.992 112.536 114.554 -0.043 0.000 2.896 33 T HA 0.051 4.403 4.350 0.003 0.000 0.263 33 T C 1.835 176.505 174.700 -0.050 0.000 1.050 33 T CA 1.116 63.181 62.100 -0.059 0.000 1.140 33 T CB -0.509 68.349 68.868 -0.017 0.000 0.877 33 T HN 0.295 nan 8.240 nan 0.000 0.457 34 I N 2.050 122.608 120.570 -0.020 0.000 2.163 34 I HA -0.159 4.012 4.170 0.003 0.000 0.243 34 I C 2.634 178.732 176.117 -0.032 0.000 1.085 34 I CA 1.827 63.118 61.300 -0.016 0.000 1.347 34 I CB -0.424 37.580 38.000 0.006 0.000 1.044 34 I HN 0.226 nan 8.210 nan 0.000 0.408 35 D N 0.695 121.074 120.400 -0.034 0.000 2.117 35 D HA -0.185 4.456 4.640 0.003 0.000 0.197 35 D C 2.014 178.266 176.300 -0.079 0.000 0.987 35 D CA 1.061 55.038 54.000 -0.038 0.000 0.829 35 D CB -0.029 40.756 40.800 -0.025 0.000 0.961 35 D HN 0.104 nan 8.370 nan 0.000 0.460 36 L N 0.467 121.617 121.223 -0.123 0.000 2.046 36 L HA -0.017 4.325 4.340 0.003 0.000 0.208 36 L C 2.212 178.979 176.870 -0.172 0.000 1.077 36 L CA 1.947 56.661 54.840 -0.209 0.000 0.747 36 L CB -0.981 40.866 42.059 -0.354 0.000 0.896 36 L HN 0.056 nan 8.230 nan 0.000 0.432 37 A N -0.870 121.877 122.820 -0.121 0.000 1.883 37 A HA -0.218 4.104 4.320 0.003 0.000 0.217 37 A C 2.170 179.685 177.584 -0.115 0.000 1.186 37 A CA 2.126 54.108 52.037 -0.091 0.000 0.624 37 A CB -0.880 18.085 19.000 -0.058 0.000 0.822 37 A HN 0.410 nan 8.150 nan 0.000 0.444 38 L N -0.423 120.744 121.223 -0.094 0.000 2.056 38 L HA -0.086 4.255 4.340 0.003 0.000 0.207 38 L C 2.388 179.159 176.870 -0.164 0.000 1.078 38 L CA 1.379 56.165 54.840 -0.090 0.000 0.749 38 L CB -0.495 41.553 42.059 -0.019 0.000 0.901 38 L HN 0.397 nan 8.230 nan 0.000 0.433 39 I N -1.214 119.243 120.570 -0.188 0.000 2.208 39 I HA -0.338 3.834 4.170 0.003 0.000 0.245 39 I C 2.269 178.143 176.117 -0.405 0.000 1.097 39 I CA 1.532 62.621 61.300 -0.353 0.000 1.363 39 I CB -0.550 37.247 38.000 -0.338 0.000 1.051 39 I HN 0.269 nan 8.210 nan 0.000 0.413 40 T N 0.588 114.999 114.554 -0.237 0.000 2.720 40 T HA -0.170 4.182 4.350 0.003 0.000 0.268 40 T C 1.977 176.476 174.700 -0.336 0.000 1.037 40 T CA 1.135 63.140 62.100 -0.159 0.000 1.144 40 T CB -0.093 68.782 68.868 0.012 0.000 0.864 40 T HN 0.176 nan 8.240 nan 0.000 0.444 41 K N 0.883 120.991 120.400 -0.486 0.000 2.097 41 K HA -0.042 4.280 4.320 0.003 0.000 0.205 41 K C 2.441 178.379 176.600 -1.104 0.000 1.050 41 K CA 1.063 56.789 56.287 -0.935 0.000 0.938 41 K CB -0.455 31.384 32.500 -1.102 0.000 0.718 41 K HN 0.311 nan 8.250 nan 0.000 0.442 42 Q N 1.010 120.458 119.800 -0.586 0.000 2.077 42 Q HA -0.154 4.188 4.340 0.003 0.000 0.206 42 Q C 1.831 177.776 176.000 -0.092 0.000 0.989 42 Q CA 2.362 58.078 55.803 -0.144 0.000 0.853 42 Q CB -0.370 28.346 28.738 -0.037 0.000 0.907 42 Q HN 0.272 nan 8.270 nan 0.000 0.418 43 A N -0.767 121.912 122.820 -0.235 0.000 1.898 43 A HA -0.191 4.131 4.320 0.003 0.000 0.216 43 A C 2.003 179.406 177.584 -0.302 0.000 1.181 43 A CA 1.704 53.558 52.037 -0.305 0.000 0.620 43 A CB -1.148 17.748 19.000 -0.173 0.000 0.819 43 A HN 0.756 nan 8.150 nan 0.000 0.442 44 H N -1.668 117.177 119.070 -0.376 0.000 2.353 44 H HA -0.225 4.333 4.556 0.003 0.000 0.298 44 H C 1.785 177.138 175.328 0.041 0.000 1.103 44 H CA 2.478 58.340 56.048 -0.311 0.000 1.293 44 H CB -0.210 29.219 29.762 -0.556 0.000 1.372 44 H HN 0.617 nan 8.280 nan 0.000 0.501 45 W N 0.587 121.915 121.300 0.046 0.000 2.409 45 W HA -0.001 4.661 4.660 0.003 0.000 0.299 45 W C 1.518 178.092 176.519 0.091 0.000 1.203 45 W CA 0.694 58.077 57.345 0.064 0.000 1.298 45 W CB -0.611 28.916 29.460 0.111 0.000 1.127 45 W HN 0.374 nan 8.180 nan 0.000 0.528 46 N N 0.546 119.419 118.700 0.289 0.000 2.236 46 N HA 0.047 4.789 4.740 0.003 0.000 0.196 46 N C 0.796 176.453 175.510 0.245 0.000 1.114 46 N CA 0.072 53.295 53.050 0.288 0.000 0.859 46 N CB 0.407 39.078 38.487 0.307 0.000 0.982 46 N HN 0.141 nan 8.380 nan 0.000 0.493 47 L N -0.338 120.922 121.223 0.063 0.000 2.461 47 L HA 0.370 4.712 4.340 0.003 0.000 0.272 47 L C -0.495 176.581 176.870 0.344 0.000 1.197 47 L CA 0.011 54.944 54.840 0.154 0.000 0.836 47 L CB 0.469 42.526 42.059 -0.003 0.000 1.105 47 L HN -0.205 nan 8.230 nan 0.000 0.477 48 K N 2.399 122.987 120.400 0.313 0.000 2.527 48 K HA 0.855 5.177 4.320 0.003 0.000 0.260 48 K C -0.538 176.176 176.600 0.191 0.000 0.937 48 K CA -0.434 55.969 56.287 0.194 0.000 0.826 48 K CB 2.233 34.799 32.500 0.110 0.000 1.359 48 K HN 1.094 nan 8.250 nan 0.000 0.434 49 G N 1.059 109.942 108.800 0.138 0.000 2.361 49 G HA2 -0.025 3.937 3.960 0.003 0.000 0.331 49 G HA3 -0.025 3.937 3.960 0.003 0.000 0.331 49 G C -2.578 172.398 174.900 0.126 0.000 1.324 49 G CA -0.992 44.181 45.100 0.122 0.000 0.984 49 G HN 0.343 nan 8.290 nan 0.000 0.586 50 P HA -0.025 nan 4.420 nan 0.000 0.222 50 P C 1.072 178.430 177.300 0.096 0.000 1.147 50 P CA 1.212 64.361 63.100 0.083 0.000 0.790 50 P CB 0.113 31.849 31.700 0.060 0.000 0.780 51 Q N -1.900 117.961 119.800 0.101 0.000 2.222 51 Q HA 0.124 4.466 4.340 0.003 0.000 0.206 51 Q C 1.322 177.357 176.000 0.059 0.000 0.877 51 Q CA -0.368 55.477 55.803 0.070 0.000 0.958 51 Q CB -0.552 28.217 28.738 0.052 0.000 1.075 51 Q HN 0.122 nan 8.270 nan 0.000 0.483 52 F N 1.358 121.305 119.950 -0.005 0.000 2.027 52 F HA -0.330 4.199 4.527 0.003 0.000 0.297 52 F C 1.682 177.476 175.800 -0.011 0.000 1.129 52 F CA 1.694 59.682 58.000 -0.021 0.000 1.195 52 F CB -0.200 38.771 39.000 -0.048 0.000 0.960 52 F HN 0.216 nan 8.300 nan 0.000 0.485 53 I N 0.762 121.207 120.570 -0.209 0.000 2.252 53 I HA -0.106 4.065 4.170 0.003 0.000 0.245 53 I C 2.440 178.422 176.117 -0.225 0.000 1.102 53 I CA 1.603 62.703 61.300 -0.334 0.000 1.385 53 I CB -1.255 36.739 38.000 -0.010 0.000 1.064 53 I HN 0.270 nan 8.210 nan 0.000 0.414 54 A N -0.400 122.341 122.820 -0.131 0.000 1.883 54 A HA -0.166 4.155 4.320 0.003 0.000 0.217 54 A C 2.365 179.848 177.584 -0.168 0.000 1.186 54 A CA 2.323 54.294 52.037 -0.109 0.000 0.624 54 A CB -1.227 17.741 19.000 -0.053 0.000 0.822 54 A HN 0.304 nan 8.150 nan 0.000 0.444 55 V N -0.639 119.152 119.914 -0.206 0.000 2.379 55 V HA -0.233 3.888 4.120 0.003 0.000 0.245 55 V C 2.419 178.345 176.094 -0.280 0.000 1.044 55 V CA 2.355 64.491 62.300 -0.273 0.000 1.036 55 V CB -1.101 30.557 31.823 -0.275 0.000 0.664 55 V HN 0.837 nan 8.190 nan 0.000 0.453 56 H N 1.024 119.820 119.070 -0.457 0.000 2.289 56 H HA -0.203 4.354 4.556 0.003 0.000 0.296 56 H C 2.296 177.533 175.328 -0.152 0.000 1.091 56 H CA 2.475 58.258 56.048 -0.443 0.000 1.274 56 H CB -0.016 29.156 29.762 -0.982 0.000 1.364 56 H HN 0.511 nan 8.280 nan 0.000 0.490 57 E N -0.220 119.872 120.200 -0.181 0.000 2.106 57 E HA -0.187 4.164 4.350 0.003 0.000 0.192 57 E C 2.397 178.851 176.600 -0.244 0.000 0.984 57 E CA 0.964 57.262 56.400 -0.171 0.000 0.806 57 E CB -0.156 29.492 29.700 -0.087 0.000 0.750 57 E HN 0.556 nan 8.360 nan 0.000 0.458 58 M N 0.897 120.321 119.600 -0.293 0.000 2.108 58 M HA -0.209 4.273 4.480 0.003 0.000 0.261 58 M C 2.077 177.945 176.300 -0.720 0.000 1.066 58 M CA 1.504 56.545 55.300 -0.432 0.000 1.107 58 M CB -0.015 32.320 32.600 -0.441 0.000 1.356 58 M HN 0.104 nan 8.290 nan 0.000 0.406 59 L N -0.285 120.562 121.223 -0.627 0.000 2.141 59 L HA -0.225 4.117 4.340 0.003 0.000 0.209 59 L C 1.890 178.496 176.870 -0.441 0.000 1.094 59 L CA 0.952 55.447 54.840 -0.576 0.000 0.763 59 L CB -0.878 40.965 42.059 -0.360 0.000 0.908 59 L HN 0.276 nan 8.230 nan 0.000 0.437 60 D N 0.224 120.337 120.400 -0.479 0.000 2.117 60 D HA -0.136 4.506 4.640 0.003 0.000 0.197 60 D C 2.142 178.314 176.300 -0.214 0.000 0.987 60 D CA 1.437 55.180 54.000 -0.428 0.000 0.829 60 D CB -0.272 40.280 40.800 -0.412 0.000 0.961 60 D HN 0.299 nan 8.370 nan 0.000 0.460 61 G N 0.084 108.780 108.800 -0.173 0.000 2.440 61 G HA2 -0.256 3.705 3.960 0.003 0.000 0.218 61 G HA3 -0.256 3.705 3.960 0.003 0.000 0.218 61 G C 1.380 176.354 174.900 0.123 0.000 1.154 61 G CA 0.330 45.411 45.100 -0.032 0.000 0.767 61 G HN 0.149 nan 8.290 nan 0.000 0.552 62 F N 1.225 121.136 119.950 -0.065 0.000 2.095 62 F HA -0.022 4.506 4.527 0.002 0.000 0.298 62 F C 2.665 178.458 175.800 -0.013 0.000 1.104 62 F CA 1.174 59.165 58.000 -0.014 0.000 1.232 62 F CB -1.072 37.936 39.000 0.013 0.000 0.987 62 F HN 0.100 nan 8.300 nan 0.000 0.475 63 R N 1.050 121.619 120.500 0.115 0.000 2.083 63 R HA -0.129 4.212 4.340 0.003 0.000 0.237 63 R C 2.200 178.497 176.300 -0.006 0.000 1.137 63 R CA 1.755 57.856 56.100 0.002 0.000 0.951 63 R CB -1.144 29.079 30.300 -0.128 0.000 0.851 63 R HN 0.175 nan 8.270 nan 0.000 0.434 64 A N 0.371 123.181 122.820 -0.017 0.000 1.908 64 A HA -0.193 4.129 4.320 0.003 0.000 0.218 64 A C 2.041 179.613 177.584 -0.019 0.000 1.181 64 A CA 1.875 53.896 52.037 -0.026 0.000 0.627 64 A CB -0.529 18.453 19.000 -0.029 0.000 0.818 64 A HN 0.570 nan 8.150 nan 0.000 0.445 65 E N -0.185 120.029 120.200 0.023 0.000 2.047 65 E HA -0.099 4.253 4.350 0.003 0.000 0.191 65 E C 1.964 178.583 176.600 0.032 0.000 0.987 65 E CA 1.060 57.469 56.400 0.015 0.000 0.799 65 E CB -0.286 29.468 29.700 0.090 0.000 0.752 65 E HN 0.601 nan 8.360 nan 0.000 0.449 66 L N 1.276 122.546 121.223 0.078 0.000 2.042 66 L HA -0.236 4.106 4.340 0.003 0.000 0.210 66 L C 1.951 178.836 176.870 0.025 0.000 1.076 66 L CA 1.008 55.894 54.840 0.077 0.000 0.749 66 L CB -0.399 41.676 42.059 0.026 0.000 0.893 66 L HN 0.126 nan 8.230 nan 0.000 0.432 67 D N -0.013 120.378 120.400 -0.015 0.000 2.123 67 D HA -0.194 4.448 4.640 0.003 0.000 0.196 67 D C 1.797 178.061 176.300 -0.060 0.000 0.992 67 D CA 1.289 55.269 54.000 -0.032 0.000 0.833 67 D CB -0.222 40.555 40.800 -0.038 0.000 0.954 67 D HN 0.287 nan 8.370 nan 0.000 0.455 68 D N -0.500 119.825 120.400 -0.126 0.000 2.117 68 D HA -0.109 4.533 4.640 0.003 0.000 0.198 68 D C 1.982 178.143 176.300 -0.231 0.000 0.982 68 D CA 0.850 54.727 54.000 -0.205 0.000 0.828 68 D CB -0.227 40.391 40.800 -0.303 0.000 0.967 68 D HN 0.391 nan 8.370 nan 0.000 0.464 69 H N -0.083 118.976 119.070 -0.019 0.000 2.395 69 H HA 0.019 4.576 4.556 0.003 0.000 0.299 69 H C 2.367 177.686 175.328 -0.014 0.000 1.070 69 H CA 0.388 56.426 56.048 -0.017 0.000 1.356 69 H CB -0.318 29.440 29.762 -0.008 0.000 1.401 69 H HN 0.014 nan 8.280 nan 0.000 0.524 70 V N 1.305 121.267 119.914 0.079 0.000 2.282 70 V HA -0.277 3.845 4.120 0.003 0.000 0.249 70 V C 2.268 178.372 176.094 0.016 0.000 1.057 70 V CA 2.326 64.651 62.300 0.041 0.000 1.032 70 V CB -0.466 31.367 31.823 0.017 0.000 0.645 70 V HN 0.345 nan 8.190 nan 0.000 0.447 71 D N -0.600 119.794 120.400 -0.009 0.000 2.117 71 D HA -0.147 4.495 4.640 0.003 0.000 0.197 71 D C 2.215 178.499 176.300 -0.026 0.000 0.987 71 D CA 1.770 55.755 54.000 -0.024 0.000 0.829 71 D CB -0.109 40.667 40.800 -0.040 0.000 0.961 71 D HN 0.421 nan 8.370 nan 0.000 0.460 72 T N -0.104 114.435 114.554 -0.024 0.000 2.746 72 T HA -0.089 4.263 4.350 0.003 0.000 0.267 72 T C 2.069 176.743 174.700 -0.045 0.000 1.039 72 T CA 0.828 62.910 62.100 -0.030 0.000 1.142 72 T CB -0.202 68.660 68.868 -0.009 0.000 0.866 72 T HN 0.178 nan 8.240 nan 0.000 0.444 73 I N 1.253 121.810 120.570 -0.023 0.000 2.202 73 I HA -0.156 4.016 4.170 0.003 0.000 0.242 73 I C 2.927 179.028 176.117 -0.026 0.000 1.091 73 I CA 1.064 62.337 61.300 -0.044 0.000 1.368 73 I CB -0.489 37.536 38.000 0.041 0.000 1.058 73 I HN 0.185 nan 8.210 nan 0.000 0.410 74 A N 0.583 123.399 122.820 -0.007 0.000 1.865 74 A HA -0.254 4.067 4.320 0.003 0.000 0.217 74 A C 2.199 179.763 177.584 -0.033 0.000 1.191 74 A CA 1.930 53.959 52.037 -0.013 0.000 0.623 74 A CB -0.697 18.295 19.000 -0.014 0.000 0.826 74 A HN 0.472 nan 8.150 nan 0.000 0.444 75 E N -1.216 118.960 120.200 -0.040 0.000 2.204 75 E HA -0.180 4.172 4.350 0.003 0.000 0.194 75 E C 2.210 178.780 176.600 -0.050 0.000 0.989 75 E CA 0.950 57.322 56.400 -0.047 0.000 0.824 75 E CB -0.093 29.580 29.700 -0.046 0.000 0.756 75 E HN 0.458 nan 8.360 nan 0.000 0.477 76 R N 1.429 121.893 120.500 -0.061 0.000 2.075 76 R HA -0.059 4.283 4.340 0.003 0.000 0.232 76 R C 2.023 178.294 176.300 -0.049 0.000 1.126 76 R CA 1.548 57.605 56.100 -0.072 0.000 0.963 76 R CB -0.652 29.574 30.300 -0.124 0.000 0.858 76 R HN 0.129 nan 8.270 nan 0.000 0.435 77 A N -0.286 122.514 122.820 -0.034 0.000 1.940 77 A HA -0.108 4.213 4.320 0.003 0.000 0.219 77 A C 2.255 179.832 177.584 -0.012 0.000 1.176 77 A CA 1.867 53.900 52.037 -0.005 0.000 0.631 77 A CB -0.629 18.381 19.000 0.017 0.000 0.814 77 A HN 0.188 nan 8.150 nan 0.000 0.446 78 V N -0.467 119.429 119.914 -0.031 0.000 2.453 78 V HA -0.263 3.858 4.120 0.003 0.000 0.247 78 V C 2.530 178.608 176.094 -0.027 0.000 1.048 78 V CA 1.988 64.266 62.300 -0.036 0.000 1.049 78 V CB -0.934 30.853 31.823 -0.060 0.000 0.672 78 V HN 0.617 nan 8.190 nan 0.000 0.457 79 Q N 0.160 119.941 119.800 -0.030 0.000 2.135 79 Q HA -0.145 4.197 4.340 0.003 0.000 0.204 79 Q C 2.016 178.008 176.000 -0.014 0.000 0.981 79 Q CA 2.037 57.824 55.803 -0.026 0.000 0.856 79 Q CB -0.239 28.479 28.738 -0.033 0.000 0.902 79 Q HN 0.866 nan 8.270 nan 0.000 0.425 80 I N -4.415 116.149 120.570 -0.009 0.000 3.810 80 I HA 0.365 4.537 4.170 0.003 0.000 0.322 80 I C 0.739 176.866 176.117 0.017 0.000 1.288 80 I CA 0.589 61.890 61.300 0.002 0.000 1.143 80 I CB 0.112 38.112 38.000 -0.001 0.000 1.012 80 I HN 0.193 nan 8.210 nan 0.000 0.423 81 G N 0.826 109.640 108.800 0.023 0.000 2.148 81 G HA2 -0.146 3.816 3.960 0.003 0.000 0.203 81 G HA3 -0.146 3.816 3.960 0.003 0.000 0.203 81 G C 0.342 175.282 174.900 0.066 0.000 0.993 81 G CA -0.323 44.808 45.100 0.051 0.000 0.661 81 G HN 0.818 nan 8.290 nan 0.000 0.518 82 G N -1.132 107.696 108.800 0.046 0.000 2.613 82 G HA2 0.688 4.650 3.960 0.003 0.000 0.303 82 G HA3 0.688 4.650 3.960 0.003 0.000 0.303 82 G C -0.312 174.595 174.900 0.013 0.000 1.312 82 G CA 0.266 45.397 45.100 0.051 0.000 1.036 82 G HN 0.544 nan 8.290 nan 0.000 0.513 83 T N 0.207 114.741 114.554 -0.033 0.000 2.824 83 T HA 0.601 4.952 4.350 0.003 0.000 0.280 83 T C 0.156 174.644 174.700 -0.354 0.000 0.995 83 T CA -0.047 61.907 62.100 -0.245 0.000 1.009 83 T CB 1.529 70.152 68.868 -0.408 0.000 0.955 83 T HN 0.790 nan 8.240 nan 0.000 0.452 84 A N 2.912 125.534 122.820 -0.331 0.000 2.289 84 A HA 0.624 4.946 4.320 0.003 0.000 0.298 84 A C -1.166 176.206 177.584 -0.353 0.000 1.208 84 A CA -0.459 51.445 52.037 -0.222 0.000 0.845 84 A CB -0.015 18.924 19.000 -0.101 0.000 1.125 84 A HN 0.843 nan 8.150 nan 0.000 0.517 85 Y N 1.490 121.801 120.300 0.018 0.000 2.417 85 Y HA 0.501 5.052 4.550 0.003 0.000 0.336 85 Y C 1.175 177.083 175.900 0.014 0.000 0.961 85 Y CA 0.063 58.173 58.100 0.016 0.000 1.215 85 Y CB 1.891 40.361 38.460 0.017 0.000 1.120 85 Y HN 0.728 nan 8.280 nan 0.000 0.499 86 G N 1.129 109.994 108.800 0.109 0.000 4.165 86 G HA2 0.069 4.031 3.960 0.003 0.000 0.287 86 G HA3 0.069 4.031 3.960 0.003 0.000 0.287 86 G C 0.066 175.001 174.900 0.058 0.000 1.019 86 G CA -0.341 44.802 45.100 0.070 0.000 0.806 86 G HN 0.536 nan 8.290 nan 0.000 0.447 87 T N -2.507 112.091 114.554 0.073 0.000 2.828 87 T HA 0.323 4.675 4.350 0.003 0.000 0.290 87 T C 1.665 176.396 174.700 0.052 0.000 1.019 87 T CA 0.577 62.711 62.100 0.057 0.000 1.031 87 T CB 1.375 70.281 68.868 0.063 0.000 1.001 87 T HN -0.120 nan 8.240 nan 0.000 0.531 88 T N 1.387 115.968 114.554 0.044 0.000 2.684 88 T HA -0.176 4.176 4.350 0.003 0.000 0.267 88 T C 2.079 176.803 174.700 0.039 0.000 1.036 88 T CA 1.838 63.962 62.100 0.041 0.000 1.148 88 T CB -0.444 68.448 68.868 0.040 0.000 0.863 88 T HN 0.652 nan 8.240 nan 0.000 0.436 89 Q N 0.432 120.255 119.800 0.040 0.000 2.084 89 Q HA -0.030 4.312 4.340 0.003 0.000 0.202 89 Q C 2.526 178.545 176.000 0.031 0.000 0.978 89 Q CA 1.014 56.837 55.803 0.034 0.000 0.844 89 Q CB -0.739 28.019 28.738 0.034 0.000 0.898 89 Q HN 0.354 nan 8.270 nan 0.000 0.426 90 V N -0.511 119.429 119.914 0.044 0.000 2.307 90 V HA -0.199 3.923 4.120 0.003 0.000 0.245 90 V C 2.066 178.179 176.094 0.032 0.000 1.045 90 V CA 1.358 63.681 62.300 0.039 0.000 1.024 90 V CB -0.450 31.424 31.823 0.086 0.000 0.651 90 V HN 0.186 nan 8.190 nan 0.000 0.449 91 V N -0.576 119.361 119.914 0.039 0.000 2.358 91 V HA -0.192 3.930 4.120 0.003 0.000 0.246 91 V C 2.444 178.551 176.094 0.021 0.000 1.047 91 V CA 1.883 64.202 62.300 0.031 0.000 1.035 91 V CB -0.268 31.574 31.823 0.031 0.000 0.658 91 V HN 0.435 nan 8.190 nan 0.000 0.452 92 V N -0.712 119.216 119.914 0.024 0.000 2.720 92 V HA -0.215 3.907 4.120 0.003 0.000 0.256 92 V C 2.372 178.475 176.094 0.014 0.000 1.082 92 V CA 2.044 64.357 62.300 0.022 0.000 1.101 92 V CB -0.315 31.523 31.823 0.026 0.000 0.693 92 V HN 0.512 nan 8.190 nan 0.000 0.479 93 K N -1.169 119.236 120.400 0.008 0.000 2.202 93 K HA 0.046 4.367 4.320 0.003 0.000 0.201 93 K C 1.849 178.445 176.600 -0.007 0.000 1.051 93 K CA 0.733 57.020 56.287 -0.001 0.000 0.977 93 K CB 0.209 32.703 32.500 -0.009 0.000 0.792 93 K HN 0.383 nan 8.250 nan 0.000 0.469 94 E N 0.272 120.469 120.200 -0.005 0.000 2.431 94 E HA 0.016 4.368 4.350 0.003 0.000 0.200 94 E C 0.306 176.903 176.600 -0.005 0.000 0.995 94 E CA 0.062 56.456 56.400 -0.010 0.000 0.915 94 E CB 0.707 30.400 29.700 -0.011 0.000 0.930 94 E HN -0.038 nan 8.360 nan 0.000 0.496 95 S N 1.088 116.788 115.700 -0.001 0.000 2.510 95 S HA 0.118 4.590 4.470 0.003 0.000 0.279 95 S C 0.870 175.466 174.600 -0.007 0.000 1.284 95 S CA -0.302 57.895 58.200 -0.005 0.000 1.059 95 S CB 0.531 63.729 63.200 -0.003 0.000 0.901 95 S HN 0.052 nan 8.310 nan 0.000 0.491 96 R N 3.364 123.856 120.500 -0.014 0.000 2.334 96 R HA 0.235 4.577 4.340 0.003 0.000 0.220 96 R C -0.077 176.219 176.300 -0.007 0.000 0.917 96 R CA -0.059 56.033 56.100 -0.012 0.000 1.073 96 R CB -0.117 30.172 30.300 -0.019 0.000 1.056 96 R HN 0.575 nan 8.270 nan 0.000 0.506 97 L N 2.064 123.284 121.223 -0.005 0.000 2.453 97 L HA 0.080 4.422 4.340 0.003 0.000 0.272 97 L C 0.715 177.600 176.870 0.025 0.000 1.182 97 L CA 0.002 54.846 54.840 0.007 0.000 0.858 97 L CB 0.337 42.398 42.059 0.004 0.000 1.120 97 L HN -0.023 nan 8.230 nan 0.000 0.474 98 K N 4.830 125.249 120.400 0.032 0.000 2.484 98 K HA 0.093 4.415 4.320 0.003 0.000 0.280 98 K C -2.186 174.448 176.600 0.057 0.000 1.013 98 K CA -1.249 55.058 56.287 0.033 0.000 1.029 98 K CB 0.520 33.034 32.500 0.024 0.000 0.902 98 K HN 0.218 nan 8.250 nan 0.000 0.481 99 P HA -0.150 nan 4.420 nan 0.000 0.261 99 P C -1.223 176.134 177.300 0.096 0.000 1.173 99 P CA 0.370 63.513 63.100 0.072 0.000 0.760 99 P CB 0.120 31.846 31.700 0.044 0.000 0.783 100 Y N 6.562 126.872 120.300 0.016 0.000 2.377 100 Y HA 0.230 4.782 4.550 0.003 0.000 0.330 100 Y C -1.543 174.363 175.900 0.011 0.000 1.108 100 Y CA -1.912 56.199 58.100 0.018 0.000 1.308 100 Y CB 0.183 38.665 38.460 0.037 0.000 1.216 100 Y HN 0.371 nan 8.280 nan 0.000 0.518 101 P HA 0.050 nan 4.420 nan 0.000 0.271 101 P C -0.063 177.168 177.300 -0.114 0.000 1.216 101 P CA -0.127 62.826 63.100 -0.244 0.000 0.776 101 P CB 1.042 32.532 31.700 -0.351 0.000 0.881 102 T N -2.813 111.728 114.554 -0.022 0.000 3.145 102 T HA 0.071 4.423 4.350 0.003 0.000 0.255 102 T C 0.355 175.023 174.700 -0.054 0.000 1.039 102 T CA -0.123 61.998 62.100 0.035 0.000 0.928 102 T CB -0.522 68.403 68.868 0.096 0.000 1.029 102 T HN 0.415 nan 8.240 nan 0.000 0.554 103 D N 1.478 121.792 120.400 -0.143 0.000 2.623 103 D HA 0.206 4.848 4.640 0.003 0.000 0.252 103 D C 0.375 176.494 176.300 -0.301 0.000 1.294 103 D CA -0.704 53.225 54.000 -0.119 0.000 0.824 103 D CB -0.535 40.282 40.800 0.028 0.000 1.070 103 D HN 0.718 nan 8.370 nan 0.000 0.487 104 I N -3.773 116.429 120.570 -0.614 0.000 2.797 104 I HA 0.622 4.793 4.170 0.003 0.000 0.307 104 I C -0.504 175.075 176.117 -0.897 0.000 1.033 104 I CA -1.092 59.841 61.300 -0.612 0.000 1.071 104 I CB 1.694 39.353 38.000 -0.568 0.000 1.255 104 I HN -0.264 nan 8.210 nan 0.000 0.445 105 Y N 2.533 122.864 120.300 0.052 0.000 3.006 105 Y HA 0.467 5.018 4.550 0.003 0.000 0.236 105 Y C 1.422 177.491 175.900 0.282 0.000 1.088 105 Y CA 0.294 58.548 58.100 0.257 0.000 1.307 105 Y CB -0.568 37.982 38.460 0.149 0.000 1.445 105 Y HN 0.722 nan 8.280 nan 0.000 0.433 106 A N 1.332 124.336 122.820 0.307 0.000 2.603 106 A HA 0.115 4.437 4.320 0.003 0.000 0.235 106 A C 1.419 179.162 177.584 0.265 0.000 1.035 106 A CA 0.438 52.618 52.037 0.239 0.000 0.755 106 A CB 0.008 19.114 19.000 0.176 0.000 0.954 106 A HN 0.285 nan 8.150 nan 0.000 0.511 107 V N 2.270 122.328 119.914 0.240 0.000 2.332 107 V HA -0.278 3.843 4.120 0.003 0.000 0.248 107 V C 2.258 178.446 176.094 0.157 0.000 1.055 107 V CA 2.782 65.202 62.300 0.201 0.000 1.038 107 V CB -1.271 30.630 31.823 0.130 0.000 0.651 107 V HN 1.148 nan 8.190 nan 0.000 0.450 108 H N 0.619 119.740 119.070 0.086 0.000 2.352 108 H HA -0.179 4.378 4.556 0.003 0.000 0.299 108 H C 2.004 177.359 175.328 0.046 0.000 1.097 108 H CA 2.202 58.285 56.048 0.059 0.000 1.311 108 H CB -0.123 29.669 29.762 0.049 0.000 1.377 108 H HN 0.426 nan 8.280 nan 0.000 0.504 109 D N -0.630 119.775 120.400 0.009 0.000 2.123 109 D HA -0.127 4.514 4.640 0.003 0.000 0.200 109 D C 2.118 178.313 176.300 -0.176 0.000 0.976 109 D CA 1.074 55.006 54.000 -0.114 0.000 0.831 109 D CB -0.386 40.350 40.800 -0.107 0.000 0.974 109 D HN 0.578 nan 8.370 nan 0.000 0.469 110 H N 0.447 119.510 119.070 -0.011 0.000 2.353 110 H HA -0.012 4.546 4.556 0.003 0.000 0.300 110 H C 2.432 177.779 175.328 0.031 0.000 1.090 110 H CA 0.636 56.722 56.048 0.064 0.000 1.327 110 H CB -0.182 29.637 29.762 0.095 0.000 1.383 110 H HN 0.165 nan 8.280 nan 0.000 0.508 111 L N -0.095 121.158 121.223 0.049 0.000 2.017 111 L HA -0.166 4.175 4.340 0.003 0.000 0.208 111 L C 2.745 179.587 176.870 -0.045 0.000 1.073 111 L CA 0.790 55.611 54.840 -0.032 0.000 0.745 111 L CB -0.444 41.557 42.059 -0.097 0.000 0.894 111 L HN 0.049 nan 8.230 nan 0.000 0.432 112 V N -0.005 119.813 119.914 -0.161 0.000 2.295 112 V HA -0.301 3.820 4.120 0.003 0.000 0.246 112 V C 2.729 178.808 176.094 -0.024 0.000 1.049 112 V CA 1.862 64.085 62.300 -0.129 0.000 1.024 112 V CB -0.881 30.811 31.823 -0.218 0.000 0.648 112 V HN 0.492 nan 8.190 nan 0.000 0.447 113 A N -0.439 122.372 122.820 -0.016 0.000 1.902 113 A HA -0.146 4.175 4.320 0.003 0.000 0.217 113 A C 2.213 179.944 177.584 0.245 0.000 1.181 113 A CA 1.751 53.814 52.037 0.043 0.000 0.623 113 A CB -0.514 18.400 19.000 -0.143 0.000 0.818 113 A HN 0.500 nan 8.150 nan 0.000 0.443 114 L N -0.666 120.736 121.223 0.298 0.000 2.093 114 L HA -0.141 4.201 4.340 0.003 0.000 0.208 114 L C 2.437 179.467 176.870 0.267 0.000 1.085 114 L CA 1.032 56.067 54.840 0.326 0.000 0.755 114 L CB -0.445 41.748 42.059 0.223 0.000 0.904 114 L HN 0.366 nan 8.230 nan 0.000 0.435 115 I N -0.240 120.421 120.570 0.151 0.000 2.208 115 I HA -0.338 3.834 4.170 0.003 0.000 0.245 115 I C 2.660 178.859 176.117 0.137 0.000 1.097 115 I CA 1.465 62.840 61.300 0.125 0.000 1.363 115 I CB -0.271 37.775 38.000 0.076 0.000 1.051 115 I HN 0.367 nan 8.210 nan 0.000 0.413 116 E N 0.858 121.128 120.200 0.117 0.000 2.051 116 E HA -0.240 4.111 4.350 0.003 0.000 0.192 116 E C 2.382 179.044 176.600 0.104 0.000 0.991 116 E CA 1.103 57.558 56.400 0.092 0.000 0.799 116 E CB 0.155 29.894 29.700 0.065 0.000 0.748 116 E HN 0.307 nan 8.360 nan 0.000 0.449 117 R N -0.221 120.369 120.500 0.151 0.000 2.066 117 R HA -0.123 4.219 4.340 0.003 0.000 0.232 117 R C 2.246 178.569 176.300 0.038 0.000 1.131 117 R CA 1.250 57.411 56.100 0.101 0.000 0.955 117 R CB -1.314 29.064 30.300 0.130 0.000 0.851 117 R HN 0.383 nan 8.270 nan 0.000 0.432 118 Y N 0.949 121.254 120.300 0.008 0.000 2.181 118 Y HA -0.144 4.408 4.550 0.003 0.000 0.288 118 Y C 2.624 178.505 175.900 -0.031 0.000 1.146 118 Y CA 1.547 59.627 58.100 -0.033 0.000 1.164 118 Y CB -0.685 37.743 38.460 -0.053 0.000 0.982 118 Y HN 0.236 nan 8.280 nan 0.000 0.515 119 G N -0.319 108.560 108.800 0.132 0.000 2.440 119 G HA2 -0.282 3.680 3.960 0.003 0.000 0.218 119 G HA3 -0.282 3.680 3.960 0.003 0.000 0.218 119 G C 1.215 176.126 174.900 0.018 0.000 1.154 119 G CA 1.451 46.591 45.100 0.066 0.000 0.767 119 G HN 0.282 nan 8.290 nan 0.000 0.552 120 D N 0.026 120.430 120.400 0.007 0.000 2.097 120 D HA -0.084 4.558 4.640 0.003 0.000 0.195 120 D C 2.793 179.061 176.300 -0.054 0.000 0.989 120 D CA 0.852 54.839 54.000 -0.021 0.000 0.827 120 D CB -0.444 40.346 40.800 -0.018 0.000 0.966 120 D HN 0.206 nan 8.370 nan 0.000 0.456 121 V N 1.040 120.903 119.914 -0.085 0.000 2.453 121 V HA -0.153 3.969 4.120 0.003 0.000 0.247 121 V C 2.445 178.475 176.094 -0.107 0.000 1.048 121 V CA 1.525 63.754 62.300 -0.119 0.000 1.049 121 V CB -0.770 30.938 31.823 -0.192 0.000 0.672 121 V HN 0.170 nan 8.190 nan 0.000 0.457 122 A N 0.764 123.537 122.820 -0.078 0.000 1.883 122 A HA -0.245 4.077 4.320 0.003 0.000 0.217 122 A C 2.067 179.611 177.584 -0.066 0.000 1.186 122 A CA 2.231 54.232 52.037 -0.060 0.000 0.624 122 A CB -0.636 18.356 19.000 -0.013 0.000 0.822 122 A HN 0.589 nan 8.150 nan 0.000 0.444 123 N N -0.438 118.229 118.700 -0.054 0.000 2.270 123 N HA -0.079 4.663 4.740 0.003 0.000 0.181 123 N C 1.577 177.035 175.510 -0.087 0.000 1.016 123 N CA 1.234 54.249 53.050 -0.057 0.000 0.870 123 N CB -0.520 37.944 38.487 -0.038 0.000 0.979 123 N HN 0.426 nan 8.380 nan 0.000 0.431 124 L N 1.098 122.261 121.223 -0.100 0.000 1.989 124 L HA -0.087 4.255 4.340 0.003 0.000 0.211 124 L C 1.928 178.672 176.870 -0.210 0.000 1.071 124 L CA 1.484 56.241 54.840 -0.138 0.000 0.749 124 L CB -0.721 41.261 42.059 -0.127 0.000 0.890 124 L HN -0.106 nan 8.230 nan 0.000 0.431 125 V N -0.120 119.672 119.914 -0.203 0.000 2.427 125 V HA -0.238 3.883 4.120 0.003 0.000 0.248 125 V C 2.771 178.727 176.094 -0.231 0.000 1.051 125 V CA 1.963 64.099 62.300 -0.274 0.000 1.048 125 V CB -0.825 30.908 31.823 -0.150 0.000 0.666 125 V HN 0.492 nan 8.190 nan 0.000 0.456 126 R N 0.377 120.792 120.500 -0.141 0.000 2.073 126 R HA -0.211 4.131 4.340 0.003 0.000 0.234 126 R C 2.462 178.698 176.300 -0.105 0.000 1.134 126 R CA 2.030 58.073 56.100 -0.095 0.000 0.952 126 R CB -0.236 30.024 30.300 -0.066 0.000 0.850 126 R HN 0.487 nan 8.270 nan 0.000 0.433 127 K N -0.203 120.123 120.400 -0.124 0.000 2.097 127 K HA -0.074 4.248 4.320 0.003 0.000 0.206 127 K C 1.823 178.330 176.600 -0.156 0.000 1.049 127 K CA 1.774 57.992 56.287 -0.114 0.000 0.933 127 K CB 0.044 32.481 32.500 -0.104 0.000 0.717 127 K HN 0.083 nan 8.250 nan 0.000 0.442 128 S N 1.231 116.757 115.700 -0.290 0.000 2.419 128 S HA -0.120 4.351 4.470 0.003 0.000 0.233 128 S C 1.785 176.239 174.600 -0.242 0.000 1.016 128 S CA 1.240 59.165 58.200 -0.459 0.000 0.974 128 S CB -0.318 62.215 63.200 -1.112 0.000 0.786 128 S HN 0.291 nan 8.310 nan 0.000 0.492 129 I N 2.140 122.649 120.570 -0.102 0.000 2.151 129 I HA -0.305 3.867 4.170 0.003 0.000 0.243 129 I C 2.965 179.119 176.117 0.062 0.000 1.080 129 I CA 1.909 63.266 61.300 0.095 0.000 1.339 129 I CB -0.639 37.395 38.000 0.057 0.000 1.039 129 I HN 0.390 nan 8.210 nan 0.000 0.409 130 K N 0.151 120.552 120.400 0.002 0.000 2.057 130 K HA -0.183 4.138 4.320 0.003 0.000 0.206 130 K C 1.718 178.322 176.600 0.008 0.000 1.050 130 K CA 1.833 58.121 56.287 0.002 0.000 0.935 130 K CB -1.074 31.416 32.500 -0.017 0.000 0.715 130 K HN 0.347 nan 8.250 nan 0.000 0.439 131 D N 0.388 120.783 120.400 -0.008 0.000 2.116 131 D HA -0.130 4.511 4.640 0.003 0.000 0.193 131 D C 2.234 178.562 176.300 0.048 0.000 0.998 131 D CA 1.817 55.820 54.000 0.005 0.000 0.836 131 D CB -0.273 40.514 40.800 -0.023 0.000 0.951 131 D HN 0.492 nan 8.370 nan 0.000 0.449 132 A N 0.892 123.772 122.820 0.100 0.000 1.898 132 A HA -0.198 4.124 4.320 0.003 0.000 0.216 132 A C 1.990 179.619 177.584 0.075 0.000 1.181 132 A CA 1.917 54.032 52.037 0.130 0.000 0.620 132 A CB -0.502 18.639 19.000 0.235 0.000 0.819 132 A HN 0.117 nan 8.150 nan 0.000 0.442 133 D N -0.010 120.429 120.400 0.064 0.000 2.097 133 D HA -0.149 4.493 4.640 0.003 0.000 0.195 133 D C 1.254 177.570 176.300 0.027 0.000 0.989 133 D CA 1.533 55.557 54.000 0.039 0.000 0.827 133 D CB -0.224 40.595 40.800 0.032 0.000 0.966 133 D HN 0.336 nan 8.370 nan 0.000 0.456 134 D N -0.242 120.172 120.400 0.024 0.000 2.144 134 D HA -0.089 4.553 4.640 0.003 0.000 0.199 134 D C 1.849 178.160 176.300 0.017 0.000 0.984 134 D CA 1.348 55.357 54.000 0.016 0.000 0.834 134 D CB -0.480 40.326 40.800 0.010 0.000 0.955 134 D HN 0.312 nan 8.370 nan 0.000 0.465 135 A N -0.222 122.613 122.820 0.025 0.000 2.121 135 A HA 0.253 4.575 4.320 0.003 0.000 0.218 135 A C 1.820 179.417 177.584 0.021 0.000 1.154 135 A CA 1.541 53.593 52.037 0.025 0.000 0.679 135 A CB -0.346 18.675 19.000 0.035 0.000 0.795 135 A HN 0.313 nan 8.150 nan 0.000 0.458 136 G N -0.921 107.891 108.800 0.021 0.000 2.132 136 G HA2 -0.198 3.763 3.960 0.003 0.000 0.228 136 G HA3 -0.198 3.763 3.960 0.003 0.000 0.228 136 G C -0.175 174.734 174.900 0.015 0.000 1.000 136 G CA 0.317 45.426 45.100 0.015 0.000 0.693 136 G HN 0.548 nan 8.290 nan 0.000 0.515 137 D N 0.549 120.962 120.400 0.021 0.000 2.493 137 D HA 0.391 5.033 4.640 0.003 0.000 0.235 137 D C 1.042 177.348 176.300 0.010 0.000 1.117 137 D CA -0.567 53.441 54.000 0.013 0.000 0.930 137 D CB 0.304 41.115 40.800 0.019 0.000 1.010 137 D HN 0.139 nan 8.370 nan 0.000 0.514 138 D N 1.706 122.108 120.400 0.003 0.000 2.183 138 D HA -0.126 4.516 4.640 0.003 0.000 0.203 138 D C 0.950 177.242 176.300 -0.013 0.000 0.969 138 D CA 0.709 54.710 54.000 0.002 0.000 0.842 138 D CB 0.498 41.298 40.800 0.001 0.000 0.957 138 D HN 0.460 nan 8.370 nan 0.000 0.484 139 D N 0.188 120.572 120.400 -0.027 0.000 2.097 139 D HA -0.084 4.558 4.640 0.003 0.000 0.197 139 D C 2.007 178.251 176.300 -0.092 0.000 0.984 139 D CA 1.044 55.015 54.000 -0.049 0.000 0.826 139 D CB -0.493 40.278 40.800 -0.049 0.000 0.973 139 D HN 0.111 nan 8.370 nan 0.000 0.460 140 T N 0.794 115.284 114.554 -0.108 0.000 2.746 140 T HA -0.100 4.252 4.350 0.003 0.000 0.267 140 T C 2.012 176.590 174.700 -0.203 0.000 1.039 140 T CA 1.417 63.381 62.100 -0.228 0.000 1.142 140 T CB -0.283 68.490 68.868 -0.157 0.000 0.866 140 T HN 0.187 nan 8.240 nan 0.000 0.444 141 A N 1.510 124.328 122.820 -0.004 0.000 1.908 141 A HA -0.187 4.135 4.320 0.003 0.000 0.218 141 A C 2.083 179.699 177.584 0.054 0.000 1.181 141 A CA 2.197 54.295 52.037 0.102 0.000 0.627 141 A CB -0.890 18.157 19.000 0.077 0.000 0.818 141 A HN 0.532 nan 8.150 nan 0.000 0.445 142 D N -0.516 119.879 120.400 -0.007 0.000 2.144 142 D HA -0.100 4.542 4.640 0.003 0.000 0.199 142 D C 1.718 178.001 176.300 -0.028 0.000 0.984 142 D CA 1.230 55.225 54.000 -0.009 0.000 0.834 142 D CB -0.185 40.605 40.800 -0.017 0.000 0.955 142 D HN 0.494 nan 8.370 nan 0.000 0.465 143 I N -0.303 120.201 120.570 -0.109 0.000 2.163 143 I HA -0.260 3.911 4.170 0.003 0.000 0.243 143 I C 1.625 177.683 176.117 -0.098 0.000 1.085 143 I CA 0.711 61.921 61.300 -0.149 0.000 1.347 143 I CB -0.236 37.585 38.000 -0.299 0.000 1.044 143 I HN 0.059 nan 8.210 nan 0.000 0.408 144 F N 0.722 120.654 119.950 -0.030 0.000 2.234 144 F HA -0.153 4.376 4.527 0.002 0.000 0.299 144 F C 2.683 178.433 175.800 -0.083 0.000 1.087 144 F CA 1.229 59.192 58.000 -0.061 0.000 1.340 144 F CB -1.504 37.469 39.000 -0.045 0.000 1.031 144 F HN 0.020 nan 8.300 nan 0.000 0.500 145 T N -0.128 114.495 114.554 0.114 0.000 2.737 145 T HA -0.133 4.219 4.350 0.003 0.000 0.265 145 T C 2.366 177.064 174.700 -0.003 0.000 1.038 145 T CA 1.302 63.427 62.100 0.042 0.000 1.144 145 T CB -0.665 68.222 68.868 0.033 0.000 0.866 145 T HN 0.247 nan 8.240 nan 0.000 0.434 146 A N 1.649 124.469 122.820 -0.000 0.000 1.883 146 A HA 0.070 4.392 4.320 0.003 0.000 0.217 146 A C 2.653 180.119 177.584 -0.198 0.000 1.186 146 A CA 2.012 54.051 52.037 0.004 0.000 0.624 146 A CB -1.199 17.871 19.000 0.117 0.000 0.822 146 A HN 0.513 nan 8.150 nan 0.000 0.444 147 A N -1.055 121.519 122.820 -0.411 0.000 1.902 147 A HA -0.085 4.237 4.320 0.003 0.000 0.217 147 A C 2.486 179.845 177.584 -0.375 0.000 1.181 147 A CA 2.163 53.697 52.037 -0.839 0.000 0.623 147 A CB -0.951 17.783 19.000 -0.444 0.000 0.818 147 A HN 0.573 nan 8.150 nan 0.000 0.443 148 S N -0.639 114.962 115.700 -0.166 0.000 2.368 148 S HA -0.187 4.284 4.470 0.003 0.000 0.225 148 S C 2.191 176.737 174.600 -0.090 0.000 1.030 148 S CA 1.469 59.608 58.200 -0.102 0.000 0.999 148 S CB -0.338 62.831 63.200 -0.052 0.000 0.844 148 S HN 0.612 nan 8.310 nan 0.000 0.459 149 R N 0.410 120.864 120.500 -0.077 0.000 2.091 149 R HA -0.055 4.287 4.340 0.003 0.000 0.238 149 R C 2.790 179.056 176.300 -0.057 0.000 1.136 149 R CA 1.582 57.653 56.100 -0.048 0.000 0.959 149 R CB -0.679 29.608 30.300 -0.021 0.000 0.856 149 R HN 0.430 nan 8.270 nan 0.000 0.437 150 S N 0.643 116.293 115.700 -0.083 0.000 2.368 150 S HA -0.052 4.419 4.470 0.003 0.000 0.224 150 S C 1.932 176.464 174.600 -0.114 0.000 1.029 150 S CA 0.904 59.065 58.200 -0.064 0.000 0.988 150 S CB -0.073 63.143 63.200 0.027 0.000 0.838 150 S HN 0.191 nan 8.310 nan 0.000 0.462 151 L N 1.026 122.180 121.223 -0.115 0.000 2.046 151 L HA -0.097 4.245 4.340 0.003 0.000 0.208 151 L C 2.263 179.105 176.870 -0.046 0.000 1.077 151 L CA 1.455 56.249 54.840 -0.078 0.000 0.747 151 L CB -0.554 41.453 42.059 -0.088 0.000 0.896 151 L HN 0.238 nan 8.230 nan 0.000 0.432 152 D N -0.245 120.133 120.400 -0.037 0.000 2.144 152 D HA -0.190 4.452 4.640 0.003 0.000 0.200 152 D C 2.114 178.446 176.300 0.053 0.000 0.978 152 D CA 1.020 55.026 54.000 0.008 0.000 0.833 152 D CB 0.002 40.800 40.800 -0.002 0.000 0.961 152 D HN 0.195 nan 8.370 nan 0.000 0.470 153 K N 0.360 120.760 120.400 -0.000 0.000 2.062 153 K HA -0.015 4.307 4.320 0.003 0.000 0.205 153 K C 1.954 178.422 176.600 -0.220 0.000 1.051 153 K CA 1.040 57.342 56.287 0.026 0.000 0.941 153 K CB 0.028 32.481 32.500 -0.078 0.000 0.719 153 K HN 0.027 nan 8.250 nan 0.000 0.440 154 A N 1.371 123.955 122.820 -0.395 0.000 1.898 154 A HA -0.135 4.187 4.320 0.003 0.000 0.216 154 A C 2.024 179.360 177.584 -0.412 0.000 1.181 154 A CA 1.182 52.750 52.037 -0.782 0.000 0.620 154 A CB -0.600 17.673 19.000 -1.211 0.000 0.819 154 A HN 0.380 nan 8.150 nan 0.000 0.442 155 L N -1.147 119.990 121.223 -0.144 0.000 2.012 155 L HA -0.172 4.170 4.340 0.003 0.000 0.210 155 L C 2.208 179.167 176.870 0.148 0.000 1.073 155 L CA 2.552 57.403 54.840 0.019 0.000 0.748 155 L CB -0.870 41.243 42.059 0.090 0.000 0.891 155 L HN 0.676 nan 8.230 nan 0.000 0.431 156 W N -0.135 121.185 121.300 0.034 0.000 2.333 156 W HA -0.273 4.388 4.660 0.001 0.000 0.316 156 W C 2.229 178.917 176.519 0.281 0.000 1.215 156 W CA 1.647 59.068 57.345 0.127 0.000 1.278 156 W CB -0.969 28.559 29.460 0.113 0.000 1.154 156 W HN 0.188 nan 8.180 nan 0.000 0.486 157 F N 0.661 120.370 119.950 -0.402 0.000 2.120 157 F HA -0.244 4.284 4.527 0.002 0.000 0.300 157 F C 2.357 178.150 175.800 -0.012 0.000 1.095 157 F CA 1.763 59.527 58.000 -0.392 0.000 1.249 157 F CB -1.435 37.536 39.000 -0.049 0.000 0.995 157 F HN -0.055 nan 8.300 nan 0.000 0.480 158 L N -0.639 120.730 121.223 0.243 0.000 2.023 158 L HA -0.166 4.176 4.340 0.003 0.000 0.205 158 L C 2.340 179.324 176.870 0.190 0.000 1.073 158 L CA 1.336 56.290 54.840 0.189 0.000 0.745 158 L CB -0.785 41.306 42.059 0.054 0.000 0.900 158 L HN 0.043 nan 8.230 nan 0.000 0.435 159 E N 0.322 120.617 120.200 0.159 0.000 2.118 159 E HA -0.249 4.103 4.350 0.003 0.000 0.195 159 E C 2.221 178.918 176.600 0.161 0.000 0.992 159 E CA 1.146 57.644 56.400 0.163 0.000 0.804 159 E CB -0.213 29.599 29.700 0.186 0.000 0.741 159 E HN 0.500 nan 8.360 nan 0.000 0.458 160 A N 0.709 123.607 122.820 0.129 0.000 2.070 160 A HA -0.206 4.116 4.320 0.003 0.000 0.220 160 A C 1.491 179.043 177.584 -0.054 0.000 1.159 160 A CA 1.478 53.539 52.037 0.040 0.000 0.656 160 A CB -0.660 18.267 19.000 -0.121 0.000 0.800 160 A HN 0.264 nan 8.150 nan 0.000 0.453 161 H N -1.176 117.888 119.070 -0.010 0.000 2.462 161 H HA 0.027 4.585 4.556 0.003 0.000 0.292 161 H C 1.808 177.163 175.328 0.045 0.000 1.049 161 H CA 1.739 57.785 56.048 -0.003 0.000 1.334 161 H CB 0.247 30.000 29.762 -0.015 0.000 1.404 161 H HN 0.459 nan 8.280 nan 0.000 0.544 162 V N -2.933 117.084 119.914 0.172 0.000 3.477 162 V HA 0.119 4.241 4.120 0.003 0.000 0.297 162 V C 1.318 177.484 176.094 0.120 0.000 1.433 162 V CA 0.097 62.491 62.300 0.157 0.000 1.052 162 V CB 0.543 32.456 31.823 0.150 0.000 0.895 162 V HN 0.165 nan 8.190 nan 0.000 0.438 163 Q N 0.815 120.677 119.800 0.104 0.000 2.378 163 Q HA 0.165 4.507 4.340 0.003 0.000 0.205 163 Q C 0.262 176.304 176.000 0.071 0.000 0.954 163 Q CA 0.838 56.695 55.803 0.090 0.000 0.901 163 Q CB 0.332 29.132 28.738 0.103 0.000 0.981 163 Q HN 0.674 nan 8.270 nan 0.000 0.483 164 E N -1.417 118.821 120.200 0.063 0.000 2.416 164 E HA 0.171 4.522 4.350 0.003 0.000 0.273 164 E C -0.212 176.419 176.600 0.051 0.000 0.935 164 E CA -0.108 56.321 56.400 0.048 0.000 0.784 164 E CB 1.814 31.535 29.700 0.035 0.000 1.301 164 E HN -0.018 nan 8.360 nan 0.000 0.454 165 S N -0.337 115.386 115.700 0.039 0.000 2.523 165 S HA 0.087 4.559 4.470 0.003 0.000 0.217 165 S C 0.590 175.207 174.600 0.029 0.000 0.996 165 S CA -0.193 58.029 58.200 0.037 0.000 0.921 165 S CB -0.085 63.130 63.200 0.025 0.000 0.829 165 S HN 0.523 nan 8.310 nan 0.000 0.495 166 N N 0.000 118.714 118.700 0.023 0.000 1.763 166 N HA 0.000 4.742 4.740 0.003 0.000 0.220 166 N CA 0.000 53.060 53.050 0.016 0.000 0.885 166 N CB 0.000 38.494 38.487 0.012 0.000 1.341 166 N HN 0.000 nan 8.380 nan 0.000 0.667