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 2fam_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSAAEADLA GKSWAPVFAN KNANGLDFLV ALFEKFPDSA NFFADFKGKS DATA SEQUENCE VADIKASPKL RDVSSRIFTR LNEFVNNAAN AGKMSAMLSQ FAKEHVGFGV DATA SEQUENCE GSAQFENVRS MFPGFVASVA APPAGADAAW TKLFGLIIDA LKAAGK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.538 174.600 -0.103 0.000 1.055 1 S CA 0.000 58.145 58.200 -0.092 0.000 1.107 1 S CB 0.000 63.152 63.200 -0.080 0.000 0.593 2 L N 2.318 123.464 121.223 -0.129 0.000 2.431 2 L HA 0.741 5.081 4.340 -0.000 0.000 0.260 2 L C 1.138 177.943 176.870 -0.108 0.000 1.098 2 L CA 0.061 54.822 54.840 -0.133 0.000 0.800 2 L CB 1.229 43.177 42.059 -0.185 0.000 1.210 2 L HN 1.058 nan 8.230 nan 0.000 0.465 3 S N -0.156 115.486 115.700 -0.097 0.000 2.645 3 S HA 0.488 4.958 4.470 -0.000 0.000 0.266 3 S C 1.075 175.622 174.600 -0.087 0.000 1.258 3 S CA -0.095 58.058 58.200 -0.079 0.000 0.990 3 S CB 0.942 64.104 63.200 -0.064 0.000 0.967 3 S HN 0.695 nan 8.310 nan 0.000 0.556 4 A N 1.160 123.937 122.820 -0.072 0.000 1.933 4 A HA 0.163 4.483 4.320 -0.000 0.000 0.218 4 A C 2.343 179.883 177.584 -0.073 0.000 1.175 4 A CA 1.727 53.721 52.037 -0.072 0.000 0.628 4 A CB -1.640 17.327 19.000 -0.056 0.000 0.814 4 A HN 1.310 nan 8.150 nan 0.000 0.444 5 A N -0.236 122.546 122.820 -0.063 0.000 1.898 5 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 5 A C 1.924 179.462 177.584 -0.077 0.000 1.181 5 A CA 1.560 53.562 52.037 -0.058 0.000 0.620 5 A CB -0.441 18.532 19.000 -0.045 0.000 0.819 5 A HN 0.624 nan 8.150 nan 0.000 0.442 6 E N -0.246 119.898 120.200 -0.094 0.000 2.072 6 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 6 E C 2.298 178.788 176.600 -0.183 0.000 0.985 6 E CA 0.852 57.176 56.400 -0.127 0.000 0.801 6 E CB -0.266 29.358 29.700 -0.128 0.000 0.750 6 E HN 0.600 nan 8.360 nan 0.000 0.452 7 A N 1.541 124.254 122.820 -0.178 0.000 1.933 7 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 7 A C 1.725 179.197 177.584 -0.187 0.000 1.175 7 A CA 1.635 53.540 52.037 -0.220 0.000 0.628 7 A CB -0.348 18.543 19.000 -0.182 0.000 0.814 7 A HN 0.092 nan 8.150 nan 0.000 0.444 8 D N -0.369 119.955 120.400 -0.126 0.000 2.123 8 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 8 D C 1.787 178.041 176.300 -0.076 0.000 0.992 8 D CA 0.982 54.930 54.000 -0.086 0.000 0.833 8 D CB -0.212 40.554 40.800 -0.057 0.000 0.954 8 D HN 0.262 nan 8.370 nan 0.000 0.455 9 L N 0.760 121.929 121.223 -0.090 0.000 2.017 9 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 9 L C 2.401 179.213 176.870 -0.098 0.000 1.073 9 L CA 1.564 56.365 54.840 -0.065 0.000 0.745 9 L CB -1.066 40.956 42.059 -0.062 0.000 0.894 9 L HN -0.041 nan 8.230 nan 0.000 0.432 10 A N -0.652 122.006 122.820 -0.271 0.000 1.908 10 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 10 A C 2.406 179.885 177.584 -0.175 0.000 1.181 10 A CA 1.769 53.502 52.037 -0.506 0.000 0.627 10 A CB -1.388 17.029 19.000 -0.972 0.000 0.818 10 A HN 0.456 nan 8.150 nan 0.000 0.445 11 G N -0.665 108.060 108.800 -0.126 0.000 2.422 11 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 11 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 11 G C 1.687 176.673 174.900 0.143 0.000 1.146 11 G CA 1.109 46.225 45.100 0.026 0.000 0.769 11 G HN 0.558 nan 8.290 nan 0.000 0.547 12 K N 0.668 121.121 120.400 0.089 0.000 2.097 12 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 12 K C 2.966 179.664 176.600 0.163 0.000 1.050 12 K CA 1.450 57.799 56.287 0.102 0.000 0.938 12 K CB -0.066 32.470 32.500 0.060 0.000 0.718 12 K HN 0.474 nan 8.250 nan 0.000 0.442 13 S N -0.014 115.829 115.700 0.239 0.000 2.436 13 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 13 S C 1.728 176.582 174.600 0.424 0.000 1.014 13 S CA 0.074 58.469 58.200 0.325 0.000 0.950 13 S CB -0.457 63.019 63.200 0.460 0.000 0.784 13 S HN 0.535 nan 8.310 nan 0.000 0.504 14 W N 2.195 123.663 121.300 0.280 0.000 2.494 14 W HA 0.119 4.779 4.660 0.000 0.000 0.286 14 W C 2.332 178.950 176.519 0.165 0.000 1.218 14 W CA 0.620 58.127 57.345 0.270 0.000 1.313 14 W CB -0.276 29.359 29.460 0.292 0.000 1.105 14 W HN 0.437 nan 8.180 nan 0.000 0.561 15 A N 2.147 125.063 122.820 0.160 0.000 1.884 15 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 15 A C -0.169 177.389 177.584 -0.044 0.000 1.197 15 A CA 2.463 54.517 52.037 0.028 0.000 0.637 15 A CB -2.336 16.716 19.000 0.086 0.000 0.827 15 A HN 0.256 nan 8.150 nan 0.000 0.450 16 P HA -0.101 nan 4.420 nan 0.000 0.218 16 P C 1.571 178.801 177.300 -0.118 0.000 1.148 16 P CA 1.519 64.587 63.100 -0.052 0.000 0.822 16 P CB -0.281 31.400 31.700 -0.033 0.000 0.784 17 V N -1.133 118.660 119.914 -0.203 0.000 2.323 17 V HA -0.173 3.947 4.120 -0.000 0.000 0.244 17 V C 2.288 178.221 176.094 -0.269 0.000 1.041 17 V CA 1.433 63.578 62.300 -0.259 0.000 1.025 17 V CB -1.415 30.188 31.823 -0.367 0.000 0.656 17 V HN -0.049 nan 8.190 nan 0.000 0.451 18 F N 1.520 121.008 119.950 -0.769 0.000 2.365 18 F HA 0.006 4.533 4.527 -0.000 0.000 0.300 18 F C 2.247 177.918 175.800 -0.215 0.000 1.090 18 F CA 0.631 58.266 58.000 -0.608 0.000 1.408 18 F CB -0.457 38.049 39.000 -0.824 0.000 1.060 18 F HN 0.076 nan 8.300 nan 0.000 0.534 19 A N -0.128 122.621 122.820 -0.118 0.000 2.024 19 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 19 A C 1.025 178.526 177.584 -0.137 0.000 1.164 19 A CA 1.730 53.706 52.037 -0.102 0.000 0.643 19 A CB -0.825 18.144 19.000 -0.051 0.000 0.806 19 A HN 0.527 nan 8.150 nan 0.000 0.451 20 N N -1.048 117.576 118.700 -0.127 0.000 2.886 20 N HA 0.189 4.929 4.740 -0.000 0.000 0.285 20 N C 0.658 176.112 175.510 -0.092 0.000 1.706 20 N CA -0.228 52.762 53.050 -0.099 0.000 0.904 20 N CB 0.854 39.306 38.487 -0.059 0.000 1.224 20 N HN 0.372 nan 8.380 nan 0.000 0.488 21 K N 0.985 121.273 120.400 -0.185 0.000 2.044 21 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 21 K C 1.010 177.554 176.600 -0.092 0.000 1.049 21 K CA 1.662 57.871 56.287 -0.130 0.000 0.927 21 K CB 0.059 32.332 32.500 -0.378 0.000 0.713 21 K HN 0.456 nan 8.250 nan 0.000 0.443 22 N N -0.209 118.431 118.700 -0.100 0.000 2.025 22 N HA -0.186 4.554 4.740 -0.000 0.000 0.194 22 N C 1.920 177.373 175.510 -0.095 0.000 1.044 22 N CA 1.199 54.197 53.050 -0.087 0.000 0.851 22 N CB -0.210 38.241 38.487 -0.060 0.000 1.036 22 N HN 0.260 nan 8.380 nan 0.000 0.422 23 A N 1.311 124.092 122.820 -0.066 0.000 1.902 23 A HA -0.133 4.186 4.320 -0.000 0.000 0.217 23 A C 1.821 179.387 177.584 -0.031 0.000 1.181 23 A CA 1.509 53.518 52.037 -0.046 0.000 0.623 23 A CB -0.723 18.259 19.000 -0.030 0.000 0.818 23 A HN 0.353 nan 8.150 nan 0.000 0.443 24 N N -0.532 118.169 118.700 0.001 0.000 2.270 24 N HA -0.025 4.714 4.740 -0.000 0.000 0.181 24 N C 1.816 177.276 175.510 -0.083 0.000 1.016 24 N CA 0.619 53.754 53.050 0.141 0.000 0.870 24 N CB -0.221 38.443 38.487 0.295 0.000 0.979 24 N HN 0.485 nan 8.380 nan 0.000 0.431 25 G N 1.358 109.798 108.800 -0.600 0.000 2.421 25 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 25 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 25 G C 1.396 176.017 174.900 -0.465 0.000 1.171 25 G CA 0.480 44.836 45.100 -1.240 0.000 0.775 25 G HN 0.041 nan 8.290 nan 0.000 0.543 26 L N 1.149 122.216 121.223 -0.260 0.000 2.012 26 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 26 L C 2.451 179.226 176.870 -0.158 0.000 1.073 26 L CA 1.659 56.395 54.840 -0.174 0.000 0.748 26 L CB -0.691 41.299 42.059 -0.114 0.000 0.891 26 L HN 0.138 nan 8.230 nan 0.000 0.431 27 D N -1.330 119.030 120.400 -0.065 0.000 2.123 27 D HA -0.260 4.380 4.640 -0.000 0.000 0.196 27 D C 2.116 178.374 176.300 -0.071 0.000 0.992 27 D CA 1.236 55.249 54.000 0.023 0.000 0.833 27 D CB -0.124 40.815 40.800 0.232 0.000 0.954 27 D HN 0.315 nan 8.370 nan 0.000 0.455 28 F N 1.066 120.791 119.950 -0.375 0.000 2.146 28 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 28 F C 2.078 177.553 175.800 -0.541 0.000 1.096 28 F CA 0.746 58.255 58.000 -0.819 0.000 1.275 28 F CB -0.387 38.225 39.000 -0.646 0.000 1.008 28 F HN -0.115 nan 8.300 nan 0.000 0.480 29 L N -0.036 120.861 121.223 -0.544 0.000 2.046 29 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 29 L C 2.365 178.632 176.870 -1.005 0.000 1.077 29 L CA 1.471 55.799 54.840 -0.853 0.000 0.747 29 L CB -0.948 40.736 42.059 -0.625 0.000 0.896 29 L HN 0.087 nan 8.230 nan 0.000 0.432 30 V N -0.225 119.342 119.914 -0.579 0.000 2.255 30 V HA -0.345 3.775 4.120 -0.000 0.000 0.247 30 V C 2.749 178.657 176.094 -0.310 0.000 1.051 30 V CA 1.775 63.854 62.300 -0.368 0.000 1.018 30 V CB -1.256 30.450 31.823 -0.194 0.000 0.641 30 V HN 0.592 nan 8.190 nan 0.000 0.445 31 A N -0.398 122.234 122.820 -0.313 0.000 1.908 31 A HA -0.246 4.073 4.320 -0.000 0.000 0.218 31 A C 2.179 179.614 177.584 -0.248 0.000 1.181 31 A CA 2.316 54.219 52.037 -0.224 0.000 0.627 31 A CB -0.652 18.234 19.000 -0.190 0.000 0.818 31 A HN 0.466 nan 8.150 nan 0.000 0.445 32 L N -1.362 119.581 121.223 -0.467 0.000 2.017 32 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 32 L C 2.152 179.018 176.870 -0.007 0.000 1.073 32 L CA 2.001 56.657 54.840 -0.306 0.000 0.745 32 L CB -0.730 40.931 42.059 -0.665 0.000 0.894 32 L HN 0.345 nan 8.230 nan 0.000 0.432 33 F N 0.409 120.268 119.950 -0.152 0.000 2.216 33 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 33 F C 2.437 178.188 175.800 -0.082 0.000 1.085 33 F CA 1.202 59.144 58.000 -0.097 0.000 1.326 33 F CB -1.036 37.865 39.000 -0.165 0.000 1.027 33 F HN 0.305 nan 8.300 nan 0.000 0.497 34 E N -0.073 120.163 120.200 0.059 0.000 2.076 34 E HA -0.152 4.197 4.350 -0.000 0.000 0.190 34 E C 1.932 178.476 176.600 -0.092 0.000 0.979 34 E CA 0.909 57.300 56.400 -0.016 0.000 0.807 34 E CB -0.162 29.509 29.700 -0.049 0.000 0.761 34 E HN 0.211 nan 8.360 nan 0.000 0.454 35 K N -0.167 120.136 120.400 -0.161 0.000 2.296 35 K HA 0.032 4.352 4.320 -0.000 0.000 0.200 35 K C -0.135 175.968 176.600 -0.829 0.000 1.048 35 K CA 0.683 56.675 56.287 -0.491 0.000 0.966 35 K CB 0.340 32.479 32.500 -0.601 0.000 0.754 35 K HN -0.008 nan 8.250 nan 0.000 0.466 36 F N -0.295 119.665 119.950 0.016 0.000 2.794 36 F HA 0.260 4.787 4.527 -0.000 0.000 0.353 36 F C -2.048 173.806 175.800 0.089 0.000 1.371 36 F CA -2.328 55.698 58.000 0.043 0.000 1.173 36 F CB 1.490 40.506 39.000 0.027 0.000 1.693 36 F HN -0.135 nan 8.300 nan 0.000 0.606 37 P HA -0.250 nan 4.420 nan 0.000 0.218 37 P C 1.480 178.849 177.300 0.115 0.000 1.154 37 P CA 1.574 64.734 63.100 0.099 0.000 0.872 37 P CB 0.426 32.147 31.700 0.034 0.000 0.790 38 D N -0.494 120.001 120.400 0.159 0.000 2.221 38 D HA -0.135 4.504 4.640 -0.000 0.000 0.204 38 D C 1.901 178.365 176.300 0.274 0.000 0.982 38 D CA 1.603 55.701 54.000 0.163 0.000 0.857 38 D CB -0.431 40.481 40.800 0.187 0.000 0.934 38 D HN 0.182 nan 8.370 nan 0.000 0.475 39 S N -0.264 115.664 115.700 0.379 0.000 2.400 39 S HA -0.151 4.319 4.470 -0.000 0.000 0.232 39 S C 2.219 177.168 174.600 0.581 0.000 1.025 39 S CA 1.150 59.690 58.200 0.567 0.000 0.993 39 S CB -0.562 62.933 63.200 0.491 0.000 0.808 39 S HN 0.296 nan 8.310 nan 0.000 0.478 40 A N 2.621 125.504 122.820 0.105 0.000 2.019 40 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 40 A C 1.994 179.645 177.584 0.111 0.000 1.164 40 A CA 1.483 53.361 52.037 -0.265 0.000 0.644 40 A CB -0.799 17.746 19.000 -0.759 0.000 0.805 40 A HN 0.530 nan 8.150 nan 0.000 0.449 41 N N -0.917 117.821 118.700 0.063 0.000 2.453 41 N HA -0.046 4.694 4.740 -0.000 0.000 0.183 41 N C 0.814 176.235 175.510 -0.148 0.000 1.041 41 N CA 0.863 53.868 53.050 -0.074 0.000 0.900 41 N CB -0.482 37.880 38.487 -0.208 0.000 0.961 41 N HN 0.566 nan 8.380 nan 0.000 0.443 42 F N -0.584 119.411 119.950 0.076 0.000 2.615 42 F HA 0.158 4.685 4.527 -0.000 0.000 0.297 42 F C 0.366 176.063 175.800 -0.172 0.000 1.124 42 F CA 0.065 58.022 58.000 -0.070 0.000 1.451 42 F CB -0.124 38.764 39.000 -0.187 0.000 1.103 42 F HN -0.173 nan 8.300 nan 0.000 0.569 43 F N -0.339 119.709 119.950 0.164 0.000 2.410 43 F HA 0.434 4.961 4.527 -0.000 0.000 0.348 43 F C 1.291 177.029 175.800 -0.103 0.000 1.106 43 F CA -0.658 57.357 58.000 0.026 0.000 1.163 43 F CB 0.692 39.752 39.000 0.100 0.000 1.129 43 F HN -0.114 nan 8.300 nan 0.000 0.516 44 A N 2.545 125.355 122.820 -0.018 0.000 1.849 44 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 44 A C 1.989 179.501 177.584 -0.120 0.000 1.202 44 A CA 2.142 54.131 52.037 -0.079 0.000 0.629 44 A CB -0.658 18.274 19.000 -0.113 0.000 0.834 44 A HN 0.792 nan 8.150 nan 0.000 0.447 45 D N -0.836 119.402 120.400 -0.270 0.000 2.178 45 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 45 D C 1.393 177.517 176.300 -0.294 0.000 0.980 45 D CA 1.334 55.093 54.000 -0.402 0.000 0.842 45 D CB -0.329 40.075 40.800 -0.661 0.000 0.948 45 D HN 0.544 nan 8.370 nan 0.000 0.472 46 F N 1.285 121.249 119.950 0.023 0.000 2.717 46 F HA 0.108 4.634 4.527 -0.000 0.000 0.295 46 F C 0.985 176.725 175.800 -0.101 0.000 1.117 46 F CA -0.536 57.415 58.000 -0.081 0.000 1.361 46 F CB -0.468 38.390 39.000 -0.236 0.000 1.112 46 F HN -0.209 nan 8.300 nan 0.000 0.594 47 K N 1.048 121.492 120.400 0.073 0.000 2.466 47 K HA 0.279 4.599 4.320 -0.000 0.000 0.278 47 K C 1.126 177.720 176.600 -0.010 0.000 1.048 47 K CA 0.953 57.245 56.287 0.008 0.000 1.088 47 K CB 0.033 32.521 32.500 -0.020 0.000 0.884 47 K HN 0.393 nan 8.250 nan 0.000 0.478 48 G N 2.655 111.437 108.800 -0.031 0.000 2.317 48 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.227 48 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.227 48 G C -0.199 174.683 174.900 -0.029 0.000 1.042 48 G CA 0.127 45.209 45.100 -0.029 0.000 0.623 48 G HN 0.621 nan 8.290 nan 0.000 0.509 49 K N 1.939 122.327 120.400 -0.020 0.000 2.295 49 K HA 0.486 4.806 4.320 -0.000 0.000 0.270 49 K C 1.114 177.678 176.600 -0.059 0.000 1.011 49 K CA 0.401 56.675 56.287 -0.021 0.000 0.953 49 K CB 0.929 33.442 32.500 0.021 0.000 0.956 49 K HN 0.540 nan 8.250 nan 0.000 0.477 50 S N 0.555 116.227 115.700 -0.047 0.000 2.655 50 S HA 0.070 4.540 4.470 -0.000 0.000 0.265 50 S C 1.415 175.975 174.600 -0.067 0.000 1.240 50 S CA -0.956 57.212 58.200 -0.054 0.000 0.986 50 S CB 1.068 64.247 63.200 -0.035 0.000 0.985 50 S HN 0.308 nan 8.310 nan 0.000 0.562 51 V N 1.423 121.304 119.914 -0.055 0.000 2.332 51 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 51 V C 2.987 179.053 176.094 -0.047 0.000 1.055 51 V CA 2.351 64.625 62.300 -0.044 0.000 1.038 51 V CB -1.832 29.979 31.823 -0.020 0.000 0.651 51 V HN 1.003 nan 8.190 nan 0.000 0.450 52 A N -0.202 122.596 122.820 -0.037 0.000 1.908 52 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 52 A C 2.049 179.616 177.584 -0.029 0.000 1.181 52 A CA 2.112 54.130 52.037 -0.031 0.000 0.627 52 A CB -0.645 18.341 19.000 -0.024 0.000 0.818 52 A HN 0.565 nan 8.150 nan 0.000 0.445 53 D N -0.090 120.294 120.400 -0.027 0.000 2.097 53 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 53 D C 1.910 178.199 176.300 -0.017 0.000 0.989 53 D CA 1.417 55.409 54.000 -0.013 0.000 0.827 53 D CB -0.322 40.475 40.800 -0.005 0.000 0.966 53 D HN 0.528 nan 8.370 nan 0.000 0.456 54 I N 1.018 121.550 120.570 -0.062 0.000 2.226 54 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 54 I C 2.396 178.445 176.117 -0.114 0.000 1.100 54 I CA 1.166 62.380 61.300 -0.143 0.000 1.374 54 I CB -0.097 37.717 38.000 -0.311 0.000 1.057 54 I HN -0.096 nan 8.210 nan 0.000 0.413 55 K N 0.640 120.990 120.400 -0.083 0.000 2.103 55 K HA -0.142 4.177 4.320 -0.000 0.000 0.207 55 K C 1.984 178.562 176.600 -0.036 0.000 1.048 55 K CA 1.534 57.782 56.287 -0.065 0.000 0.930 55 K CB -0.217 32.252 32.500 -0.051 0.000 0.716 55 K HN 0.341 nan 8.250 nan 0.000 0.444 56 A N 0.652 123.460 122.820 -0.020 0.000 2.238 56 A HA 0.019 4.339 4.320 -0.000 0.000 0.208 56 A C 0.905 178.500 177.584 0.019 0.000 1.177 56 A CA 0.073 52.109 52.037 -0.002 0.000 0.804 56 A CB 0.038 19.038 19.000 0.000 0.000 0.823 56 A HN 0.160 nan 8.150 nan 0.000 0.482 57 S N 0.431 116.152 115.700 0.036 0.000 2.548 57 S HA 0.354 4.824 4.470 -0.000 0.000 0.277 57 S C -1.474 173.174 174.600 0.081 0.000 1.315 57 S CA -1.221 57.029 58.200 0.083 0.000 1.050 57 S CB 0.770 64.078 63.200 0.180 0.000 0.918 57 S HN 0.197 nan 8.310 nan 0.000 0.497 58 P HA 0.077 nan 4.420 nan 0.000 0.237 58 P C 0.463 177.812 177.300 0.082 0.000 1.178 58 P CA 0.728 63.864 63.100 0.059 0.000 0.766 58 P CB 0.102 31.828 31.700 0.043 0.000 0.876 59 K N -0.864 119.614 120.400 0.130 0.000 2.314 59 K HA 0.040 4.359 4.320 -0.000 0.000 0.198 59 K C 1.786 178.528 176.600 0.236 0.000 1.045 59 K CA 0.144 56.519 56.287 0.147 0.000 0.988 59 K CB -0.493 32.075 32.500 0.112 0.000 0.783 59 K HN 0.064 nan 8.250 nan 0.000 0.484 60 L N 1.941 123.320 121.223 0.260 0.000 2.013 60 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 60 L C 2.410 179.347 176.870 0.111 0.000 1.073 60 L CA 1.810 56.764 54.840 0.191 0.000 0.753 60 L CB -0.384 41.682 42.059 0.012 0.000 0.890 60 L HN -0.013 nan 8.230 nan 0.000 0.432 61 R N -0.059 120.484 120.500 0.071 0.000 2.081 61 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 61 R C 1.926 178.268 176.300 0.071 0.000 1.131 61 R CA 1.880 58.005 56.100 0.042 0.000 0.960 61 R CB -0.880 29.436 30.300 0.026 0.000 0.856 61 R HN 0.457 nan 8.270 nan 0.000 0.436 62 D N -0.720 119.736 120.400 0.094 0.000 2.117 62 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 62 D C 1.873 178.256 176.300 0.138 0.000 0.987 62 D CA 1.530 55.592 54.000 0.103 0.000 0.829 62 D CB -0.099 40.753 40.800 0.088 0.000 0.961 62 D HN 0.104 nan 8.370 nan 0.000 0.460 63 V N 1.236 121.252 119.914 0.170 0.000 2.270 63 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 63 V C 2.625 178.839 176.094 0.201 0.000 1.043 63 V CA 2.023 64.455 62.300 0.220 0.000 1.014 63 V CB -0.917 31.087 31.823 0.302 0.000 0.645 63 V HN 0.256 nan 8.190 nan 0.000 0.447 64 S N 1.534 117.302 115.700 0.114 0.000 2.382 64 S HA -0.211 4.258 4.470 -0.000 0.000 0.228 64 S C 2.110 176.766 174.600 0.093 0.000 1.027 64 S CA 1.692 59.924 58.200 0.054 0.000 0.991 64 S CB -0.797 62.340 63.200 -0.104 0.000 0.823 64 S HN 0.731 nan 8.310 nan 0.000 0.469 65 S N 3.742 119.505 115.700 0.106 0.000 2.382 65 S HA -0.187 4.283 4.470 -0.000 0.000 0.228 65 S C 2.056 176.819 174.600 0.273 0.000 1.027 65 S CA 0.918 59.217 58.200 0.165 0.000 0.991 65 S CB -0.710 62.562 63.200 0.119 0.000 0.823 65 S HN 0.863 nan 8.310 nan 0.000 0.469 66 R N 1.330 121.984 120.500 0.256 0.000 2.096 66 R HA 0.141 4.481 4.340 -0.000 0.000 0.235 66 R C 2.142 178.670 176.300 0.379 0.000 1.127 66 R CA 1.428 57.702 56.100 0.290 0.000 0.968 66 R CB -0.876 29.579 30.300 0.259 0.000 0.861 66 R HN 0.400 nan 8.270 nan 0.000 0.440 67 I N 0.284 121.106 120.570 0.421 0.000 2.202 67 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 67 I C 1.917 178.407 176.117 0.621 0.000 1.091 67 I CA 1.134 62.747 61.300 0.522 0.000 1.368 67 I CB -0.211 38.117 38.000 0.546 0.000 1.058 67 I HN 0.034 nan 8.210 nan 0.000 0.410 68 F N 1.128 121.291 119.950 0.354 0.000 2.186 68 F HA -0.168 4.358 4.527 -0.000 0.000 0.299 68 F C 2.730 178.858 175.800 0.547 0.000 1.090 68 F CA 1.294 59.591 58.000 0.495 0.000 1.307 68 F CB -1.317 37.982 39.000 0.498 0.000 1.019 68 F HN 0.022 nan 8.300 nan 0.000 0.489 69 T N -0.645 114.272 114.554 0.605 0.000 2.746 69 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 69 T C 2.134 177.000 174.700 0.277 0.000 1.039 69 T CA 1.606 63.977 62.100 0.452 0.000 1.142 69 T CB -0.152 68.919 68.868 0.338 0.000 0.866 69 T HN -0.008 nan 8.240 nan 0.000 0.444 70 R N 0.846 121.509 120.500 0.271 0.000 2.073 70 R HA 0.174 4.514 4.340 -0.000 0.000 0.229 70 R C 2.251 178.608 176.300 0.095 0.000 1.120 70 R CA 1.110 57.306 56.100 0.160 0.000 0.967 70 R CB -0.884 29.579 30.300 0.273 0.000 0.862 70 R HN 0.348 nan 8.270 nan 0.000 0.436 71 L N 0.654 121.961 121.223 0.141 0.000 2.141 71 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 71 L C 2.192 178.863 176.870 -0.332 0.000 1.094 71 L CA 1.620 56.411 54.840 -0.082 0.000 0.763 71 L CB -0.503 41.410 42.059 -0.244 0.000 0.908 71 L HN 0.495 nan 8.230 nan 0.000 0.437 72 N N -0.343 118.251 118.700 -0.177 0.000 2.120 72 N HA -0.220 4.520 4.740 -0.000 0.000 0.188 72 N C 1.554 176.908 175.510 -0.261 0.000 1.024 72 N CA 1.052 53.930 53.050 -0.287 0.000 0.852 72 N CB 0.203 38.502 38.487 -0.313 0.000 1.003 72 N HN 0.291 nan 8.380 nan 0.000 0.424 73 E N 0.349 120.444 120.200 -0.175 0.000 2.110 73 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 73 E C 1.812 178.243 176.600 -0.282 0.000 0.988 73 E CA 0.730 57.000 56.400 -0.217 0.000 0.804 73 E CB -0.465 29.103 29.700 -0.220 0.000 0.745 73 E HN 0.410 nan 8.360 nan 0.000 0.458 74 F N 0.657 120.418 119.950 -0.314 0.000 2.102 74 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 74 F C 2.525 178.069 175.800 -0.427 0.000 1.105 74 F CA 0.806 58.578 58.000 -0.379 0.000 1.239 74 F CB -0.759 37.958 39.000 -0.473 0.000 0.991 74 F HN -0.151 nan 8.300 nan 0.000 0.474 75 V N 0.104 119.821 119.914 -0.328 0.000 2.332 75 V HA -0.307 3.812 4.120 -0.000 0.000 0.248 75 V C 1.892 177.806 176.094 -0.299 0.000 1.055 75 V CA 2.017 64.044 62.300 -0.455 0.000 1.038 75 V CB -0.697 30.739 31.823 -0.646 0.000 0.651 75 V HN 0.304 nan 8.190 nan 0.000 0.450 76 N N 0.545 119.103 118.700 -0.236 0.000 2.512 76 N HA -0.057 4.683 4.740 -0.000 0.000 0.183 76 N C 1.126 176.549 175.510 -0.146 0.000 1.073 76 N CA 0.724 53.676 53.050 -0.163 0.000 0.911 76 N CB -0.183 38.225 38.487 -0.132 0.000 0.964 76 N HN 0.499 nan 8.380 nan 0.000 0.447 77 N N -0.901 117.703 118.700 -0.159 0.000 2.159 77 N HA 0.198 4.938 4.740 -0.000 0.000 0.217 77 N C 0.970 176.404 175.510 -0.127 0.000 1.223 77 N CA 0.046 53.015 53.050 -0.134 0.000 0.896 77 N CB 0.455 38.854 38.487 -0.146 0.000 1.064 77 N HN 0.034 nan 8.380 nan 0.000 0.518 78 A N 0.860 123.586 122.820 -0.156 0.000 2.084 78 A HA -0.038 4.282 4.320 -0.000 0.000 0.221 78 A C 1.923 179.421 177.584 -0.145 0.000 1.161 78 A CA 1.879 53.816 52.037 -0.167 0.000 0.653 78 A CB -0.258 18.585 19.000 -0.261 0.000 0.802 78 A HN 0.247 nan 8.150 nan 0.000 0.457 79 A N -1.110 121.632 122.820 -0.130 0.000 2.307 79 A HA 0.217 4.537 4.320 -0.000 0.000 0.218 79 A C 0.652 178.185 177.584 -0.084 0.000 1.228 79 A CA -0.008 51.964 52.037 -0.108 0.000 0.857 79 A CB -0.259 18.679 19.000 -0.104 0.000 0.897 79 A HN 0.337 nan 8.150 nan 0.000 0.495 80 N N 0.445 119.095 118.700 -0.082 0.000 2.626 80 N HA 0.460 5.200 4.740 -0.000 0.000 0.242 80 N C 0.911 176.383 175.510 -0.063 0.000 1.005 80 N CA 0.409 53.418 53.050 -0.068 0.000 0.905 80 N CB 1.157 39.604 38.487 -0.068 0.000 1.128 80 N HN 0.102 nan 8.380 nan 0.000 0.512 81 A N 2.688 125.475 122.820 -0.056 0.000 1.997 81 A HA -0.134 4.186 4.320 -0.000 0.000 0.221 81 A C 1.922 179.481 177.584 -0.043 0.000 1.172 81 A CA 2.132 54.139 52.037 -0.049 0.000 0.645 81 A CB -0.892 18.082 19.000 -0.043 0.000 0.813 81 A HN 0.638 nan 8.150 nan 0.000 0.454 82 G N -0.502 108.272 108.800 -0.043 0.000 2.453 82 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.215 82 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.215 82 G C 1.682 176.555 174.900 -0.044 0.000 1.201 82 G CA 1.147 46.223 45.100 -0.040 0.000 0.784 82 G HN 0.573 nan 8.290 nan 0.000 0.545 83 K N -0.581 119.786 120.400 -0.056 0.000 2.155 83 K HA 0.121 4.441 4.320 -0.000 0.000 0.203 83 K C 2.676 179.231 176.600 -0.074 0.000 1.052 83 K CA 0.647 56.891 56.287 -0.071 0.000 0.948 83 K CB -0.130 32.318 32.500 -0.088 0.000 0.728 83 K HN 0.141 nan 8.250 nan 0.000 0.448 84 M N 0.589 120.155 119.600 -0.057 0.000 2.065 84 M HA -0.162 4.318 4.480 -0.000 0.000 0.259 84 M C 2.251 178.548 176.300 -0.006 0.000 1.069 84 M CA 1.559 56.844 55.300 -0.024 0.000 1.110 84 M CB -0.983 31.601 32.600 -0.027 0.000 1.328 84 M HN 0.023 nan 8.290 nan 0.000 0.405 85 S N 0.609 116.298 115.700 -0.018 0.000 2.359 85 S HA -0.173 4.296 4.470 -0.000 0.000 0.223 85 S C 2.010 176.608 174.600 -0.003 0.000 1.039 85 S CA 1.759 59.953 58.200 -0.010 0.000 1.042 85 S CB -0.382 62.808 63.200 -0.017 0.000 0.915 85 S HN 0.582 nan 8.310 nan 0.000 0.439 86 A N 1.184 123.993 122.820 -0.019 0.000 1.877 86 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 86 A C 2.184 179.758 177.584 -0.016 0.000 1.186 86 A CA 1.676 53.701 52.037 -0.019 0.000 0.620 86 A CB -0.619 18.361 19.000 -0.034 0.000 0.822 86 A HN 0.512 nan 8.150 nan 0.000 0.443 87 M N -0.747 118.820 119.600 -0.055 0.000 2.067 87 M HA -0.122 4.357 4.480 -0.000 0.000 0.260 87 M C 2.242 178.586 176.300 0.074 0.000 1.069 87 M CA 1.499 56.731 55.300 -0.112 0.000 1.117 87 M CB -0.630 31.730 32.600 -0.400 0.000 1.334 87 M HN 0.377 nan 8.290 nan 0.000 0.407 88 L N -0.905 120.409 121.223 0.152 0.000 2.042 88 L HA -0.220 4.119 4.340 -0.000 0.000 0.210 88 L C 2.731 179.700 176.870 0.165 0.000 1.076 88 L CA 1.060 56.020 54.840 0.200 0.000 0.749 88 L CB -0.633 41.480 42.059 0.090 0.000 0.893 88 L HN 0.290 nan 8.230 nan 0.000 0.432 89 S N -0.658 115.097 115.700 0.092 0.000 2.356 89 S HA -0.266 4.203 4.470 -0.000 0.000 0.223 89 S C 1.893 176.540 174.600 0.078 0.000 1.032 89 S CA 1.743 59.980 58.200 0.062 0.000 1.005 89 S CB -0.088 63.128 63.200 0.027 0.000 0.867 89 S HN 0.468 nan 8.310 nan 0.000 0.449 90 Q N 0.142 119.996 119.800 0.090 0.000 2.079 90 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 90 Q C 1.766 177.867 176.000 0.169 0.000 0.974 90 Q CA 1.785 57.642 55.803 0.091 0.000 0.840 90 Q CB -0.656 28.124 28.738 0.070 0.000 0.898 90 Q HN 0.531 nan 8.270 nan 0.000 0.430 91 F N 0.526 120.530 119.950 0.089 0.000 2.134 91 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 91 F C 2.022 177.914 175.800 0.154 0.000 1.097 91 F CA 1.513 59.620 58.000 0.178 0.000 1.264 91 F CB -0.726 38.406 39.000 0.220 0.000 1.001 91 F HN 0.204 nan 8.300 nan 0.000 0.479 92 A N 0.123 123.045 122.820 0.170 0.000 1.902 92 A HA -0.189 4.130 4.320 -0.000 0.000 0.217 92 A C 2.250 179.806 177.584 -0.048 0.000 1.181 92 A CA 1.813 53.853 52.037 0.005 0.000 0.623 92 A CB -0.665 18.348 19.000 0.022 0.000 0.818 92 A HN 0.432 nan 8.150 nan 0.000 0.443 93 K N -0.287 120.093 120.400 -0.034 0.000 2.057 93 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 93 K C 2.052 178.541 176.600 -0.184 0.000 1.049 93 K CA 1.585 57.822 56.287 -0.084 0.000 0.931 93 K CB -0.182 32.281 32.500 -0.061 0.000 0.714 93 K HN 0.590 nan 8.250 nan 0.000 0.440 94 E N -0.096 119.983 120.200 -0.200 0.000 2.038 94 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 94 E C 2.052 178.232 176.600 -0.699 0.000 1.000 94 E CA 1.520 57.663 56.400 -0.428 0.000 0.803 94 E CB -0.151 29.401 29.700 -0.247 0.000 0.750 94 E HN 0.416 nan 8.360 nan 0.000 0.448 95 H N -0.338 118.490 119.070 -0.404 0.000 2.387 95 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 95 H C 2.089 177.336 175.328 -0.135 0.000 1.090 95 H CA 1.100 57.021 56.048 -0.212 0.000 1.332 95 H CB -0.049 29.555 29.762 -0.264 0.000 1.386 95 H HN -0.042 nan 8.280 nan 0.000 0.516 96 V N -0.164 119.705 119.914 -0.075 0.000 2.427 96 V HA -0.148 3.971 4.120 -0.000 0.000 0.248 96 V C 2.542 178.584 176.094 -0.087 0.000 1.051 96 V CA 1.825 64.100 62.300 -0.041 0.000 1.048 96 V CB -0.870 30.929 31.823 -0.040 0.000 0.666 96 V HN 0.655 nan 8.190 nan 0.000 0.456 97 G N -1.016 107.641 108.800 -0.239 0.000 2.470 97 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 97 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 97 G C 1.138 175.938 174.900 -0.166 0.000 1.121 97 G CA 0.425 45.368 45.100 -0.263 0.000 0.766 97 G HN 0.515 nan 8.290 nan 0.000 0.553 98 F N 0.250 120.157 119.950 -0.072 0.000 2.765 98 F HA 0.348 4.875 4.527 -0.000 0.000 0.302 98 F C 1.965 177.784 175.800 0.032 0.000 1.111 98 F CA -0.512 57.447 58.000 -0.068 0.000 1.359 98 F CB 0.104 38.995 39.000 -0.181 0.000 1.097 98 F HN 0.226 nan 8.300 nan 0.000 0.577 99 G N 0.584 109.498 108.800 0.189 0.000 2.132 99 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.234 99 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.234 99 G C -0.125 174.942 174.900 0.278 0.000 0.989 99 G CA 0.065 45.298 45.100 0.221 0.000 0.676 99 G HN 0.136 nan 8.290 nan 0.000 0.522 100 V N 0.599 120.599 119.914 0.145 0.000 2.465 100 V HA 0.746 4.866 4.120 -0.000 0.000 0.279 100 V C 1.139 177.274 176.094 0.067 0.000 1.045 100 V CA 0.308 62.587 62.300 -0.035 0.000 0.938 100 V CB 1.351 33.145 31.823 -0.048 0.000 0.986 100 V HN 0.702 nan 8.190 nan 0.000 0.467 101 G N 2.044 110.871 108.800 0.044 0.000 2.667 101 G HA2 0.445 4.405 3.960 -0.000 0.000 0.310 101 G HA3 0.445 4.405 3.960 -0.000 0.000 0.310 101 G C 0.992 175.974 174.900 0.136 0.000 1.259 101 G CA 0.243 45.398 45.100 0.092 0.000 1.019 101 G HN 0.795 nan 8.290 nan 0.000 0.496 102 S N -0.950 114.815 115.700 0.108 0.000 2.419 102 S HA -0.072 4.397 4.470 -0.000 0.000 0.235 102 S C 2.421 177.082 174.600 0.101 0.000 1.019 102 S CA 1.759 60.029 58.200 0.117 0.000 0.982 102 S CB -0.392 62.844 63.200 0.060 0.000 0.789 102 S HN 1.058 nan 8.310 nan 0.000 0.490 103 A N 1.100 123.955 122.820 0.058 0.000 1.972 103 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 103 A C 2.266 179.815 177.584 -0.059 0.000 1.169 103 A CA 1.571 53.616 52.037 0.015 0.000 0.635 103 A CB -0.751 18.268 19.000 0.033 0.000 0.810 103 A HN 0.540 nan 8.150 nan 0.000 0.446 104 Q N -1.048 118.700 119.800 -0.088 0.000 2.119 104 Q HA -0.012 4.327 4.340 -0.000 0.000 0.201 104 Q C 1.479 177.246 176.000 -0.388 0.000 0.972 104 Q CA 1.423 57.057 55.803 -0.282 0.000 0.847 104 Q CB -0.512 27.964 28.738 -0.436 0.000 0.903 104 Q HN 0.732 nan 8.270 nan 0.000 0.433 105 F N 0.309 120.163 119.950 -0.161 0.000 2.558 105 F HA -0.006 4.521 4.527 -0.000 0.000 0.298 105 F C 1.801 177.478 175.800 -0.206 0.000 1.119 105 F CA 0.647 58.549 58.000 -0.163 0.000 1.451 105 F CB 0.086 39.046 39.000 -0.067 0.000 1.091 105 F HN 0.121 nan 8.300 nan 0.000 0.563 106 E N 0.151 120.323 120.200 -0.047 0.000 2.150 106 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 106 E C 1.653 178.122 176.600 -0.218 0.000 0.985 106 E CA 1.163 57.514 56.400 -0.082 0.000 0.814 106 E CB -0.227 29.450 29.700 -0.039 0.000 0.752 106 E HN 0.548 nan 8.360 nan 0.000 0.466 107 N N -0.095 118.355 118.700 -0.416 0.000 2.080 107 N HA -0.140 4.600 4.740 -0.000 0.000 0.189 107 N C 1.865 176.993 175.510 -0.638 0.000 1.036 107 N CA 1.087 53.633 53.050 -0.840 0.000 0.846 107 N CB 0.030 37.587 38.487 -1.549 0.000 1.015 107 N HN -0.082 nan 8.380 nan 0.000 0.423 108 V N 1.733 121.319 119.914 -0.546 0.000 2.282 108 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 108 V C 2.416 178.261 176.094 -0.415 0.000 1.057 108 V CA 1.826 63.872 62.300 -0.424 0.000 1.032 108 V CB -0.648 30.872 31.823 -0.505 0.000 0.645 108 V HN 0.358 nan 8.190 nan 0.000 0.447 109 R N 0.860 121.062 120.500 -0.497 0.000 2.105 109 R HA -0.188 4.152 4.340 -0.000 0.000 0.239 109 R C 2.461 178.728 176.300 -0.054 0.000 1.135 109 R CA 2.033 57.919 56.100 -0.356 0.000 0.967 109 R CB -0.403 29.813 30.300 -0.140 0.000 0.861 109 R HN 0.693 nan 8.270 nan 0.000 0.442 110 S N 0.443 116.121 115.700 -0.037 0.000 2.423 110 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 110 S C 1.812 176.497 174.600 0.142 0.000 1.014 110 S CA 1.164 59.410 58.200 0.078 0.000 0.965 110 S CB -0.150 63.117 63.200 0.111 0.000 0.785 110 S HN 0.577 nan 8.310 nan 0.000 0.495 111 M N -1.398 118.294 119.600 0.153 0.000 2.414 111 M HA 0.502 4.981 4.480 -0.000 0.000 0.251 111 M C 1.431 177.861 176.300 0.217 0.000 1.116 111 M CA 0.238 55.659 55.300 0.201 0.000 1.056 111 M CB -0.855 31.906 32.600 0.268 0.000 1.388 111 M HN 0.059 nan 8.290 nan 0.000 0.487 112 F N 2.611 122.598 119.950 0.061 0.000 2.043 112 F HA -0.062 4.465 4.527 -0.000 0.000 0.297 112 F C -0.722 175.150 175.800 0.121 0.000 1.121 112 F CA 2.028 60.095 58.000 0.112 0.000 1.199 112 F CB -1.604 37.408 39.000 0.019 0.000 0.968 112 F HN 0.133 nan 8.300 nan 0.000 0.478 113 P HA -0.131 nan 4.420 nan 0.000 0.216 113 P C 1.722 179.024 177.300 0.003 0.000 1.153 113 P CA 2.298 65.438 63.100 0.067 0.000 0.858 113 P CB -0.594 31.200 31.700 0.157 0.000 0.789 114 G N -1.254 107.577 108.800 0.051 0.000 2.422 114 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 114 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 114 G C 1.381 176.285 174.900 0.006 0.000 1.140 114 G CA 0.241 45.361 45.100 0.034 0.000 0.775 114 G HN 0.207 nan 8.290 nan 0.000 0.545 115 F N 1.425 121.291 119.950 -0.140 0.000 2.102 115 F HA -0.070 4.456 4.527 -0.000 0.000 0.298 115 F C 2.617 178.288 175.800 -0.215 0.000 1.105 115 F CA 1.409 59.310 58.000 -0.164 0.000 1.239 115 F CB -0.430 38.490 39.000 -0.134 0.000 0.991 115 F HN -0.003 nan 8.300 nan 0.000 0.474 116 V N 1.044 120.637 119.914 -0.534 0.000 2.255 116 V HA -0.352 3.768 4.120 -0.000 0.000 0.247 116 V C 2.814 178.717 176.094 -0.319 0.000 1.051 116 V CA 2.074 64.075 62.300 -0.498 0.000 1.018 116 V CB -1.716 29.909 31.823 -0.331 0.000 0.641 116 V HN 0.515 nan 8.190 nan 0.000 0.445 117 A N 0.418 123.125 122.820 -0.190 0.000 2.076 117 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 117 A C 2.499 179.998 177.584 -0.140 0.000 1.160 117 A CA 2.135 54.104 52.037 -0.112 0.000 0.653 117 A CB -0.674 18.298 19.000 -0.047 0.000 0.801 117 A HN 0.729 nan 8.150 nan 0.000 0.455 118 S N -0.935 114.636 115.700 -0.215 0.000 2.428 118 S HA -0.051 4.419 4.470 -0.000 0.000 0.230 118 S C 1.631 176.104 174.600 -0.212 0.000 1.014 118 S CA 1.339 59.424 58.200 -0.193 0.000 0.957 118 S CB -0.394 62.687 63.200 -0.198 0.000 0.784 118 S HN 0.240 nan 8.310 nan 0.000 0.499 119 V N 0.973 120.712 119.914 -0.291 0.000 2.426 119 V HA 0.550 4.670 4.120 -0.000 0.000 0.242 119 V C 1.077 177.089 176.094 -0.137 0.000 1.036 119 V CA 0.982 63.145 62.300 -0.230 0.000 1.044 119 V CB -0.362 31.283 31.823 -0.297 0.000 0.688 119 V HN 0.804 nan 8.190 nan 0.000 0.462 120 A N -0.801 121.948 122.820 -0.118 0.000 2.582 120 A HA 0.764 5.084 4.320 -0.000 0.000 0.297 120 A C -0.567 176.994 177.584 -0.039 0.000 1.059 120 A CA -0.025 51.975 52.037 -0.062 0.000 0.705 120 A CB 0.838 19.812 19.000 -0.044 0.000 1.279 120 A HN 0.600 nan 8.150 nan 0.000 0.404 121 A N 3.148 125.958 122.820 -0.018 0.000 2.524 121 A HA 0.581 4.900 4.320 -0.000 0.000 0.250 121 A C -1.883 175.719 177.584 0.029 0.000 1.078 121 A CA -0.503 51.536 52.037 0.003 0.000 0.761 121 A CB -0.805 18.199 19.000 0.007 0.000 1.012 121 A HN 0.585 nan 8.150 nan 0.000 0.500 122 P HA 0.431 nan 4.420 nan 0.000 0.276 122 P C -2.628 174.720 177.300 0.081 0.000 1.252 122 P CA -1.336 61.822 63.100 0.096 0.000 0.802 122 P CB -0.230 31.560 31.700 0.150 0.000 1.035 123 P HA 0.232 nan 4.420 nan 0.000 0.276 123 P C -0.573 176.766 177.300 0.064 0.000 1.252 123 P CA -0.442 62.695 63.100 0.062 0.000 0.802 123 P CB 0.233 31.965 31.700 0.053 0.000 1.035 124 A N 0.791 123.639 122.820 0.047 0.000 2.540 124 A HA 0.394 4.714 4.320 -0.000 0.000 0.239 124 A C 1.485 179.094 177.584 0.043 0.000 1.061 124 A CA 0.860 52.923 52.037 0.044 0.000 0.758 124 A CB -1.409 17.609 19.000 0.031 0.000 0.991 124 A HN 0.911 nan 8.150 nan 0.000 0.502 125 G N 0.692 109.522 108.800 0.049 0.000 2.234 125 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.260 125 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.260 125 G C 1.262 176.192 174.900 0.050 0.000 0.987 125 G CA 1.270 46.393 45.100 0.039 0.000 0.625 125 G HN 1.965 nan 8.290 nan 0.000 0.532 126 A N 0.423 123.295 122.820 0.086 0.000 1.873 126 A HA 0.135 4.455 4.320 -0.000 0.000 0.215 126 A C 1.969 179.696 177.584 0.239 0.000 1.186 126 A CA 2.298 54.409 52.037 0.123 0.000 0.616 126 A CB -0.443 18.678 19.000 0.202 0.000 0.823 126 A HN 0.376 nan 8.150 nan 0.000 0.442 127 D N 0.305 120.866 120.400 0.269 0.000 2.116 127 D HA -0.121 4.519 4.640 -0.000 0.000 0.193 127 D C 2.161 178.619 176.300 0.264 0.000 0.998 127 D CA 1.741 55.933 54.000 0.320 0.000 0.836 127 D CB -0.432 40.501 40.800 0.221 0.000 0.951 127 D HN 0.430 nan 8.370 nan 0.000 0.449 128 A N 0.604 123.516 122.820 0.154 0.000 1.969 128 A HA 0.030 4.349 4.320 -0.000 0.000 0.218 128 A C 2.264 179.887 177.584 0.065 0.000 1.169 128 A CA 1.927 54.028 52.037 0.105 0.000 0.635 128 A CB -0.563 18.473 19.000 0.060 0.000 0.810 128 A HN 0.233 nan 8.150 nan 0.000 0.445 129 A N -1.178 121.648 122.820 0.010 0.000 1.898 129 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 129 A C 1.967 179.449 177.584 -0.170 0.000 1.181 129 A CA 1.284 53.240 52.037 -0.134 0.000 0.620 129 A CB -0.844 18.000 19.000 -0.261 0.000 0.819 129 A HN 0.738 nan 8.150 nan 0.000 0.442 130 W N 0.511 121.810 121.300 -0.002 0.000 2.381 130 W HA -0.133 4.527 4.660 -0.000 0.000 0.301 130 W C 2.906 179.444 176.519 0.031 0.000 1.205 130 W CA 1.976 59.300 57.345 -0.034 0.000 1.285 130 W CB -0.543 29.035 29.460 0.198 0.000 1.133 130 W HN 0.485 nan 8.180 nan 0.000 0.521 131 T N -1.427 113.343 114.554 0.361 0.000 2.881 131 T HA -0.210 4.140 4.350 -0.000 0.000 0.270 131 T C 1.759 176.548 174.700 0.149 0.000 1.068 131 T CA 1.376 63.647 62.100 0.284 0.000 1.131 131 T CB -0.286 68.712 68.868 0.216 0.000 0.871 131 T HN 0.096 nan 8.240 nan 0.000 0.479 132 K N 0.073 120.508 120.400 0.058 0.000 2.062 132 K HA 0.011 4.331 4.320 -0.000 0.000 0.205 132 K C 2.266 178.808 176.600 -0.096 0.000 1.051 132 K CA 1.083 57.355 56.287 -0.024 0.000 0.941 132 K CB -0.321 32.144 32.500 -0.057 0.000 0.719 132 K HN 0.346 nan 8.250 nan 0.000 0.440 133 L N 0.746 121.851 121.223 -0.197 0.000 2.017 133 L HA -0.111 4.228 4.340 -0.000 0.000 0.208 133 L C 1.958 178.608 176.870 -0.367 0.000 1.073 133 L CA 1.677 56.293 54.840 -0.375 0.000 0.745 133 L CB -0.678 41.013 42.059 -0.612 0.000 0.894 133 L HN 0.059 nan 8.230 nan 0.000 0.432 134 F N 0.297 120.161 119.950 -0.143 0.000 2.171 134 F HA -0.055 4.471 4.527 -0.000 0.000 0.300 134 F C 2.481 178.208 175.800 -0.122 0.000 1.090 134 F CA 1.276 59.191 58.000 -0.143 0.000 1.293 134 F CB -1.422 37.548 39.000 -0.050 0.000 1.013 134 F HN 0.206 nan 8.300 nan 0.000 0.486 135 G N -0.301 108.545 108.800 0.077 0.000 2.432 135 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 135 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 135 G C 1.754 176.632 174.900 -0.037 0.000 1.135 135 G CA 0.625 45.742 45.100 0.028 0.000 0.767 135 G HN 0.350 nan 8.290 nan 0.000 0.550 136 L N -0.004 121.159 121.223 -0.099 0.000 2.217 136 L HA 0.123 4.462 4.340 -0.000 0.000 0.211 136 L C 2.702 179.483 176.870 -0.150 0.000 1.107 136 L CA 0.340 55.105 54.840 -0.124 0.000 0.783 136 L CB -0.173 41.789 42.059 -0.162 0.000 0.919 136 L HN 0.188 nan 8.230 nan 0.000 0.442 137 I N -0.361 120.081 120.570 -0.213 0.000 2.286 137 I HA -0.268 3.901 4.170 -0.000 0.000 0.245 137 I C 2.395 178.399 176.117 -0.190 0.000 1.104 137 I CA 1.296 62.430 61.300 -0.277 0.000 1.397 137 I CB -0.096 37.653 38.000 -0.420 0.000 1.072 137 I HN 0.171 nan 8.210 nan 0.000 0.417 138 I N 0.960 121.471 120.570 -0.099 0.000 2.127 138 I HA -0.346 3.824 4.170 -0.000 0.000 0.241 138 I C 2.103 178.197 176.117 -0.038 0.000 1.075 138 I CA 1.561 62.838 61.300 -0.039 0.000 1.334 138 I CB -0.499 37.517 38.000 0.026 0.000 1.040 138 I HN 0.251 nan 8.210 nan 0.000 0.405 139 D N 1.038 121.416 120.400 -0.037 0.000 2.149 139 D HA -0.165 4.474 4.640 -0.000 0.000 0.198 139 D C 2.206 178.486 176.300 -0.032 0.000 0.990 139 D CA 1.558 55.542 54.000 -0.028 0.000 0.839 139 D CB -0.244 40.540 40.800 -0.027 0.000 0.948 139 D HN 0.384 nan 8.370 nan 0.000 0.460 140 A N 0.523 123.314 122.820 -0.048 0.000 1.933 140 A HA -0.100 4.219 4.320 -0.000 0.000 0.218 140 A C 2.366 179.933 177.584 -0.029 0.000 1.175 140 A CA 0.827 52.846 52.037 -0.031 0.000 0.628 140 A CB -0.677 18.311 19.000 -0.019 0.000 0.814 140 A HN 0.208 nan 8.150 nan 0.000 0.444 141 L N -0.787 120.404 121.223 -0.054 0.000 2.093 141 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 141 L C 2.365 179.227 176.870 -0.013 0.000 1.085 141 L CA 1.385 56.200 54.840 -0.042 0.000 0.755 141 L CB -0.374 41.650 42.059 -0.058 0.000 0.904 141 L HN 0.284 nan 8.230 nan 0.000 0.435 142 K N 0.071 120.465 120.400 -0.009 0.000 2.362 142 K HA -0.025 4.295 4.320 -0.000 0.000 0.200 142 K C 1.920 178.519 176.600 -0.002 0.000 1.046 142 K CA 0.965 57.252 56.287 0.001 0.000 0.952 142 K CB -0.005 32.497 32.500 0.003 0.000 0.753 142 K HN 0.288 nan 8.250 nan 0.000 0.466 143 A N 0.584 123.400 122.820 -0.008 0.000 2.147 143 A HA 0.188 4.508 4.320 -0.000 0.000 0.211 143 A C 1.961 179.540 177.584 -0.008 0.000 1.160 143 A CA 0.712 52.745 52.037 -0.007 0.000 0.781 143 A CB 0.094 19.089 19.000 -0.009 0.000 0.842 143 A HN 0.217 nan 8.150 nan 0.000 0.475 144 A N -1.491 121.324 122.820 -0.010 0.000 2.251 144 A HA 0.449 4.768 4.320 -0.000 0.000 0.209 144 A C 1.508 179.085 177.584 -0.012 0.000 1.187 144 A CA 1.089 53.118 52.037 -0.013 0.000 0.823 144 A CB -0.541 18.447 19.000 -0.020 0.000 0.846 144 A HN 1.661 nan 8.150 nan 0.000 0.486 145 G N -3.321 105.477 108.800 -0.004 0.000 2.159 145 G HA2 0.368 4.328 3.960 -0.000 0.000 0.170 145 G HA3 0.368 4.328 3.960 -0.000 0.000 0.170 145 G C 0.147 175.054 174.900 0.012 0.000 1.007 145 G CA 0.624 45.725 45.100 0.002 0.000 0.672 145 G HN 1.308 nan 8.290 nan 0.000 0.507 146 K N 0.000 120.410 120.400 0.017 0.000 2.780 146 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 146 K CA 0.000 56.306 56.287 0.032 0.000 0.838 146 K CB 0.000 32.527 32.500 0.044 0.000 1.064 146 K HN 0.000 nan 8.250 nan 0.000 0.543