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 2cyd_1_H DATA FIRST_RESID 1 DATA SEQUENCE MMDYLITQNG GMVFAVLAMA TATIFSGIGS AKGVGMTGEA AAALTTSQPE DATA SEQUENCE KFGQALILQL LPGTQGLYGF VIAFLIFINL GSDMSVVQGL NFLGASLPIA DATA SEQUENCE FTGLFSGIAQ GKVAAAGIQI LAKKPEHATK GIIFAAMVET YAILGFVISF DATA SEQUENCE LLVLNA 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 0.000 176.422 176.300 0.203 0.000 1.140 1 M CA 0.000 55.386 55.300 0.144 0.000 0.988 1 M CB 0.000 32.656 32.600 0.093 0.000 1.302 2 M N 1.873 121.565 119.600 0.154 0.000 2.117 2 M HA -0.084 4.398 4.480 0.002 0.000 0.262 2 M C 1.641 178.021 176.300 0.134 0.000 1.065 2 M CA 2.456 57.850 55.300 0.157 0.000 1.114 2 M CB -0.863 31.811 32.600 0.125 0.000 1.361 2 M HN 0.590 nan 8.290 nan 0.000 0.408 3 D N -1.619 118.853 120.400 0.120 0.000 2.144 3 D HA -0.222 4.420 4.640 0.002 0.000 0.199 3 D C 1.934 178.308 176.300 0.124 0.000 0.984 3 D CA 1.183 55.243 54.000 0.101 0.000 0.834 3 D CB -0.114 40.738 40.800 0.087 0.000 0.955 3 D HN 0.511 nan 8.370 nan 0.000 0.465 4 Y N 1.451 121.773 120.300 0.037 0.000 2.163 4 Y HA -0.124 4.427 4.550 0.002 0.000 0.288 4 Y C 2.268 178.189 175.900 0.036 0.000 1.136 4 Y CA 1.299 59.416 58.100 0.029 0.000 1.147 4 Y CB -0.552 37.920 38.460 0.020 0.000 0.987 4 Y HN -0.095 nan 8.280 nan 0.000 0.509 5 L N -0.279 120.898 121.223 -0.077 0.000 2.046 5 L HA -0.232 4.110 4.340 0.002 0.000 0.208 5 L C 2.469 179.290 176.870 -0.082 0.000 1.077 5 L CA 1.583 56.334 54.840 -0.148 0.000 0.747 5 L CB -0.654 41.446 42.059 0.068 0.000 0.896 5 L HN 0.285 nan 8.230 nan 0.000 0.432 6 I N -0.017 120.556 120.570 0.005 0.000 2.099 6 I HA -0.332 3.839 4.170 0.002 0.000 0.239 6 I C 2.631 178.727 176.117 -0.036 0.000 1.066 6 I CA 2.230 63.535 61.300 0.008 0.000 1.324 6 I CB -0.556 37.461 38.000 0.029 0.000 1.037 6 I HN 0.408 nan 8.210 nan 0.000 0.401 7 T N -2.154 112.371 114.554 -0.049 0.000 3.072 7 T HA -0.055 4.296 4.350 0.002 0.000 0.266 7 T C 1.388 176.032 174.700 -0.093 0.000 1.127 7 T CA 0.617 62.688 62.100 -0.047 0.000 1.107 7 T CB -0.002 68.862 68.868 -0.007 0.000 0.910 7 T HN 0.256 nan 8.240 nan 0.000 0.513 8 Q N 0.848 120.531 119.800 -0.196 0.000 2.172 8 Q HA 0.283 4.625 4.340 0.002 0.000 0.217 8 Q C -0.230 175.664 176.000 -0.176 0.000 0.832 8 Q CA -0.218 55.447 55.803 -0.230 0.000 1.010 8 Q CB -0.110 28.345 28.738 -0.472 0.000 1.133 8 Q HN 0.592 nan 8.270 nan 0.000 0.489 9 N N 0.741 119.372 118.700 -0.115 0.000 2.699 9 N HA -0.185 4.556 4.740 0.002 0.000 0.256 9 N C 0.555 176.023 175.510 -0.070 0.000 0.993 9 N CA 0.853 53.864 53.050 -0.064 0.000 0.759 9 N CB -0.899 37.565 38.487 -0.039 0.000 0.906 9 N HN 0.456 nan 8.380 nan 0.000 0.541 10 G N -1.056 107.682 108.800 -0.105 0.000 3.379 10 G HA2 0.277 4.238 3.960 0.002 0.000 0.253 10 G HA3 0.277 4.238 3.960 0.002 0.000 0.253 10 G C 1.358 176.255 174.900 -0.005 0.000 1.262 10 G CA 0.090 45.131 45.100 -0.097 0.000 0.959 10 G HN 0.485 nan 8.290 nan 0.000 0.524 11 G N 0.864 109.715 108.800 0.086 0.000 2.448 11 G HA2 -0.258 3.703 3.960 0.002 0.000 0.219 11 G HA3 -0.258 3.703 3.960 0.002 0.000 0.219 11 G C 1.598 176.607 174.900 0.181 0.000 1.127 11 G CA 1.179 46.419 45.100 0.234 0.000 0.766 11 G HN 0.456 nan 8.290 nan 0.000 0.552 12 M N 1.009 120.645 119.600 0.060 0.000 2.116 12 M HA -0.139 4.342 4.480 0.002 0.000 0.255 12 M C 2.400 178.685 176.300 -0.026 0.000 1.075 12 M CA 1.514 56.819 55.300 0.008 0.000 1.087 12 M CB -0.619 31.965 32.600 -0.026 0.000 1.340 12 M HN 0.032 nan 8.290 nan 0.000 0.402 13 V N -0.036 119.808 119.914 -0.117 0.000 2.332 13 V HA -0.295 3.826 4.120 0.002 0.000 0.248 13 V C 2.163 178.115 176.094 -0.237 0.000 1.055 13 V CA 2.247 64.403 62.300 -0.240 0.000 1.038 13 V CB -1.095 30.485 31.823 -0.405 0.000 0.651 13 V HN 0.495 nan 8.190 nan 0.000 0.450 14 F N 0.421 120.404 119.950 0.055 0.000 2.259 14 F HA 0.005 4.533 4.527 0.002 0.000 0.298 14 F C 2.404 178.255 175.800 0.085 0.000 1.088 14 F CA 0.998 59.043 58.000 0.076 0.000 1.358 14 F CB -0.574 38.477 39.000 0.085 0.000 1.040 14 F HN 0.095 nan 8.300 nan 0.000 0.505 15 A N -0.119 122.827 122.820 0.210 0.000 1.929 15 A HA -0.062 4.259 4.320 0.002 0.000 0.216 15 A C 2.280 179.860 177.584 -0.006 0.000 1.176 15 A CA 1.394 53.467 52.037 0.061 0.000 0.628 15 A CB -1.037 17.891 19.000 -0.121 0.000 0.816 15 A HN 0.162 nan 8.150 nan 0.000 0.444 16 V N 0.179 120.094 119.914 0.003 0.000 2.295 16 V HA -0.246 3.876 4.120 0.002 0.000 0.246 16 V C 2.535 178.649 176.094 0.035 0.000 1.049 16 V CA 1.894 64.196 62.300 0.004 0.000 1.024 16 V CB -0.750 31.067 31.823 -0.009 0.000 0.648 16 V HN 0.572 nan 8.190 nan 0.000 0.447 17 L N -0.037 121.224 121.223 0.062 0.000 2.131 17 L HA -0.176 4.165 4.340 0.002 0.000 0.210 17 L C 2.711 179.665 176.870 0.140 0.000 1.092 17 L CA 1.407 56.310 54.840 0.106 0.000 0.759 17 L CB -0.751 41.396 42.059 0.146 0.000 0.903 17 L HN 0.384 nan 8.230 nan 0.000 0.435 18 A N -0.037 122.872 122.820 0.150 0.000 1.883 18 A HA -0.256 4.065 4.320 0.002 0.000 0.217 18 A C 2.292 179.943 177.584 0.111 0.000 1.186 18 A CA 1.883 54.014 52.037 0.157 0.000 0.624 18 A CB -0.475 18.634 19.000 0.182 0.000 0.822 18 A HN 0.332 nan 8.150 nan 0.000 0.444 19 M N -0.583 119.051 119.600 0.057 0.000 2.117 19 M HA -0.154 4.327 4.480 0.002 0.000 0.262 19 M C 2.551 178.879 176.300 0.047 0.000 1.065 19 M CA 1.425 56.745 55.300 0.034 0.000 1.114 19 M CB -0.466 32.133 32.600 -0.002 0.000 1.361 19 M HN 0.494 nan 8.290 nan 0.000 0.408 20 A N 0.072 122.922 122.820 0.050 0.000 1.883 20 A HA -0.174 4.147 4.320 0.002 0.000 0.217 20 A C 2.205 179.823 177.584 0.057 0.000 1.186 20 A CA 2.399 54.459 52.037 0.038 0.000 0.624 20 A CB -1.244 17.779 19.000 0.038 0.000 0.822 20 A HN 0.471 nan 8.150 nan 0.000 0.444 21 T N 0.361 114.998 114.554 0.138 0.000 2.674 21 T HA -0.038 4.313 4.350 0.002 0.000 0.265 21 T C 2.266 177.091 174.700 0.209 0.000 1.039 21 T CA 1.798 64.050 62.100 0.253 0.000 1.150 21 T CB -0.613 68.433 68.868 0.296 0.000 0.864 21 T HN 0.631 nan 8.240 nan 0.000 0.427 22 A N 1.451 124.362 122.820 0.152 0.000 1.892 22 A HA -0.192 4.129 4.320 0.002 0.000 0.218 22 A C 2.561 180.218 177.584 0.121 0.000 1.188 22 A CA 2.397 54.519 52.037 0.141 0.000 0.631 22 A CB -1.369 17.717 19.000 0.143 0.000 0.822 22 A HN 0.517 nan 8.150 nan 0.000 0.447 23 T N 0.074 114.681 114.554 0.087 0.000 2.701 23 T HA -0.051 4.300 4.350 0.002 0.000 0.263 23 T C 1.857 176.552 174.700 -0.009 0.000 1.040 23 T CA 1.457 63.601 62.100 0.074 0.000 1.147 23 T CB -0.406 68.504 68.868 0.069 0.000 0.865 23 T HN 0.399 nan 8.240 nan 0.000 0.426 24 I N 0.230 120.733 120.570 -0.112 0.000 2.113 24 I HA -0.147 4.024 4.170 0.002 0.000 0.238 24 I C 2.101 177.987 176.117 -0.386 0.000 1.070 24 I CA 1.665 62.773 61.300 -0.320 0.000 1.332 24 I CB -0.421 37.249 38.000 -0.551 0.000 1.044 24 I HN 0.154 nan 8.210 nan 0.000 0.402 25 F N 0.827 120.693 119.950 -0.140 0.000 2.146 25 F HA -0.219 4.309 4.527 0.002 0.000 0.298 25 F C 2.944 178.655 175.800 -0.148 0.000 1.096 25 F CA 1.472 59.336 58.000 -0.227 0.000 1.275 25 F CB -0.828 37.840 39.000 -0.554 0.000 1.008 25 F HN 0.130 nan 8.300 nan 0.000 0.480 26 S N -0.011 115.730 115.700 0.068 0.000 2.368 26 S HA -0.097 4.374 4.470 0.002 0.000 0.225 26 S C 2.387 177.002 174.600 0.026 0.000 1.030 26 S CA 1.058 59.304 58.200 0.076 0.000 0.999 26 S CB -1.462 61.818 63.200 0.133 0.000 0.844 26 S HN 0.354 nan 8.310 nan 0.000 0.459 27 G N 1.922 110.719 108.800 -0.005 0.000 2.418 27 G HA2 -0.074 3.887 3.960 0.002 0.000 0.217 27 G HA3 -0.074 3.887 3.960 0.002 0.000 0.217 27 G C 1.426 176.294 174.900 -0.053 0.000 1.158 27 G CA 0.971 46.051 45.100 -0.034 0.000 0.771 27 G HN 0.562 nan 8.290 nan 0.000 0.545 28 I N 1.236 121.760 120.570 -0.075 0.000 2.179 28 I HA -0.094 4.077 4.170 0.002 0.000 0.242 28 I C 3.106 179.197 176.117 -0.044 0.000 1.088 28 I CA 1.003 62.261 61.300 -0.070 0.000 1.357 28 I CB -0.501 37.447 38.000 -0.087 0.000 1.051 28 I HN 0.247 nan 8.210 nan 0.000 0.409 29 G N -0.096 108.687 108.800 -0.028 0.000 2.446 29 G HA2 -0.259 3.703 3.960 0.002 0.000 0.217 29 G HA3 -0.259 3.703 3.960 0.002 0.000 0.217 29 G C 1.780 176.674 174.900 -0.010 0.000 1.168 29 G CA 1.123 46.213 45.100 -0.017 0.000 0.771 29 G HN 0.347 nan 8.290 nan 0.000 0.551 30 S N 0.796 116.486 115.700 -0.016 0.000 2.368 30 S HA 0.057 4.528 4.470 0.002 0.000 0.224 30 S C 2.814 177.393 174.600 -0.034 0.000 1.029 30 S CA 1.141 59.323 58.200 -0.029 0.000 0.988 30 S CB -0.379 62.791 63.200 -0.050 0.000 0.838 30 S HN 0.596 nan 8.310 nan 0.000 0.462 31 A N 1.676 124.473 122.820 -0.038 0.000 1.908 31 A HA -0.163 4.158 4.320 0.002 0.000 0.218 31 A C 2.053 179.620 177.584 -0.028 0.000 1.181 31 A CA 1.623 53.637 52.037 -0.038 0.000 0.627 31 A CB -0.434 18.540 19.000 -0.043 0.000 0.818 31 A HN 0.439 nan 8.150 nan 0.000 0.445 32 K N -1.028 119.357 120.400 -0.026 0.000 2.025 32 K HA -0.057 4.265 4.320 0.002 0.000 0.207 32 K C 2.202 178.797 176.600 -0.009 0.000 1.049 32 K CA 1.055 57.332 56.287 -0.017 0.000 0.933 32 K CB -0.439 32.048 32.500 -0.021 0.000 0.714 32 K HN 0.458 nan 8.250 nan 0.000 0.438 33 G N 0.749 109.545 108.800 -0.006 0.000 2.404 33 G HA2 -0.201 3.760 3.960 0.002 0.000 0.215 33 G HA3 -0.201 3.760 3.960 0.002 0.000 0.215 33 G C 1.564 176.462 174.900 -0.004 0.000 1.174 33 G CA 0.660 45.761 45.100 0.003 0.000 0.780 33 G HN 0.087 nan 8.290 nan 0.000 0.537 34 V N 1.655 121.559 119.914 -0.016 0.000 2.407 34 V HA -0.067 4.054 4.120 0.002 0.000 0.248 34 V C 3.131 179.216 176.094 -0.015 0.000 1.055 34 V CA 1.949 64.236 62.300 -0.022 0.000 1.049 34 V CB -1.028 30.773 31.823 -0.036 0.000 0.662 34 V HN 0.441 nan 8.190 nan 0.000 0.455 35 G N -0.654 108.138 108.800 -0.014 0.000 2.480 35 G HA2 -0.373 3.588 3.960 0.002 0.000 0.216 35 G HA3 -0.373 3.588 3.960 0.002 0.000 0.216 35 G C 1.652 176.551 174.900 -0.001 0.000 1.200 35 G CA 1.333 46.428 45.100 -0.008 0.000 0.782 35 G HN 0.440 nan 8.290 nan 0.000 0.554 36 M N 0.492 120.093 119.600 0.001 0.000 2.080 36 M HA -0.125 4.356 4.480 0.002 0.000 0.260 36 M C 2.620 178.925 176.300 0.008 0.000 1.068 36 M CA 2.310 57.614 55.300 0.006 0.000 1.109 36 M CB -0.426 32.180 32.600 0.009 0.000 1.342 36 M HN 0.243 nan 8.290 nan 0.000 0.405 37 T N 0.080 114.637 114.554 0.006 0.000 2.746 37 T HA -0.077 4.274 4.350 0.002 0.000 0.267 37 T C 1.674 176.378 174.700 0.006 0.000 1.039 37 T CA 1.408 63.511 62.100 0.006 0.000 1.142 37 T CB -1.019 67.849 68.868 0.001 0.000 0.866 37 T HN 0.706 nan 8.240 nan 0.000 0.444 38 G N 1.520 110.323 108.800 0.003 0.000 2.469 38 G HA2 -0.250 3.712 3.960 0.002 0.000 0.219 38 G HA3 -0.250 3.712 3.960 0.002 0.000 0.219 38 G C 1.440 176.353 174.900 0.020 0.000 1.150 38 G CA 0.905 46.012 45.100 0.011 0.000 0.763 38 G HN 0.539 nan 8.290 nan 0.000 0.561 39 E N 0.561 120.770 120.200 0.015 0.000 2.058 39 E HA -0.085 4.267 4.350 0.002 0.000 0.194 39 E C 2.949 179.561 176.600 0.020 0.000 0.997 39 E CA 0.886 57.296 56.400 0.016 0.000 0.801 39 E CB -0.233 29.474 29.700 0.012 0.000 0.746 39 E HN 0.426 nan 8.360 nan 0.000 0.450 40 A N 1.478 124.310 122.820 0.019 0.000 1.902 40 A HA -0.096 4.226 4.320 0.002 0.000 0.217 40 A C 2.400 180.000 177.584 0.027 0.000 1.181 40 A CA 1.671 53.721 52.037 0.021 0.000 0.623 40 A CB -0.641 18.370 19.000 0.019 0.000 0.818 40 A HN 0.293 nan 8.150 nan 0.000 0.443 41 A N -0.140 122.697 122.820 0.029 0.000 1.902 41 A HA 0.174 4.496 4.320 0.002 0.000 0.217 41 A C 2.501 180.124 177.584 0.064 0.000 1.181 41 A CA 2.047 54.109 52.037 0.042 0.000 0.623 41 A CB -0.997 18.021 19.000 0.031 0.000 0.818 41 A HN 1.031 nan 8.150 nan 0.000 0.443 42 A N -0.023 122.831 122.820 0.057 0.000 1.877 42 A HA 0.137 4.458 4.320 0.002 0.000 0.216 42 A C 2.531 180.140 177.584 0.041 0.000 1.186 42 A CA 2.199 54.269 52.037 0.055 0.000 0.620 42 A CB -1.110 17.914 19.000 0.040 0.000 0.822 42 A HN 1.080 nan 8.150 nan 0.000 0.443 43 A N -0.415 122.424 122.820 0.032 0.000 1.883 43 A HA -0.105 4.216 4.320 0.002 0.000 0.217 43 A C 2.154 179.755 177.584 0.029 0.000 1.186 43 A CA 1.872 53.924 52.037 0.025 0.000 0.624 43 A CB -0.727 18.286 19.000 0.021 0.000 0.822 43 A HN 0.788 nan 8.150 nan 0.000 0.444 44 L N -0.128 121.116 121.223 0.036 0.000 2.042 44 L HA -0.128 4.213 4.340 0.002 0.000 0.210 44 L C 2.365 179.263 176.870 0.046 0.000 1.076 44 L CA 2.817 57.681 54.840 0.039 0.000 0.749 44 L CB -1.043 41.042 42.059 0.044 0.000 0.893 44 L HN 0.371 nan 8.230 nan 0.000 0.432 45 T N -1.259 113.330 114.554 0.059 0.000 2.881 45 T HA -0.155 4.196 4.350 0.002 0.000 0.270 45 T C 1.737 176.454 174.700 0.029 0.000 1.068 45 T CA 1.548 63.685 62.100 0.061 0.000 1.131 45 T CB -0.650 68.269 68.868 0.085 0.000 0.871 45 T HN 0.707 nan 8.240 nan 0.000 0.479 46 T N 0.274 114.842 114.554 0.022 0.000 2.962 46 T HA -0.059 4.292 4.350 0.002 0.000 0.270 46 T C 2.064 176.770 174.700 0.010 0.000 1.088 46 T CA 1.446 63.553 62.100 0.011 0.000 1.127 46 T CB -0.259 68.615 68.868 0.010 0.000 0.883 46 T HN 0.494 nan 8.240 nan 0.000 0.493 47 S N -0.094 115.616 115.700 0.016 0.000 2.670 47 S HA 0.253 4.724 4.470 0.002 0.000 0.241 47 S C 0.815 175.426 174.600 0.017 0.000 1.077 47 S CA -0.654 57.554 58.200 0.014 0.000 0.899 47 S CB 0.039 63.248 63.200 0.014 0.000 0.835 47 S HN 0.533 nan 8.310 nan 0.000 0.481 48 Q N 1.930 121.746 119.800 0.026 0.000 2.965 48 Q HA 0.375 4.716 4.340 0.002 0.000 0.288 48 Q C -2.327 173.700 176.000 0.045 0.000 0.974 48 Q CA -1.998 53.823 55.803 0.031 0.000 0.849 48 Q CB 1.875 30.633 28.738 0.033 0.000 1.280 48 Q HN 0.356 nan 8.270 nan 0.000 0.441 49 P HA -0.206 nan 4.420 nan 0.000 0.226 49 P C 0.884 178.230 177.300 0.075 0.000 1.153 49 P CA 1.070 64.195 63.100 0.042 0.000 0.777 49 P CB 0.370 32.065 31.700 -0.009 0.000 0.794 50 E N 1.432 121.667 120.200 0.059 0.000 2.409 50 E HA -0.148 4.203 4.350 0.002 0.000 0.198 50 E C 0.973 177.627 176.600 0.090 0.000 1.024 50 E CA 0.888 57.328 56.400 0.066 0.000 0.861 50 E CB -0.512 29.211 29.700 0.039 0.000 0.788 50 E HN 0.281 nan 8.360 nan 0.000 0.521 51 K N 0.066 120.524 120.400 0.096 0.000 2.410 51 K HA 0.109 4.431 4.320 0.002 0.000 0.200 51 K C 1.100 177.761 176.600 0.102 0.000 1.023 51 K CA -0.299 56.035 56.287 0.079 0.000 1.149 51 K CB -0.189 32.343 32.500 0.054 0.000 0.859 51 K HN -0.007 nan 8.250 nan 0.000 0.514 52 F N 1.678 121.626 119.950 -0.003 0.000 2.065 52 F HA -0.219 4.306 4.527 -0.003 0.000 0.298 52 F C 2.060 177.857 175.800 -0.007 0.000 1.112 52 F CA 2.145 60.142 58.000 -0.005 0.000 1.212 52 F CB -0.738 38.258 39.000 -0.007 0.000 0.975 52 F HN 0.082 nan 8.300 nan 0.000 0.476 53 G N -0.316 108.381 108.800 -0.172 0.000 2.446 53 G HA2 -0.260 3.702 3.960 0.002 0.000 0.217 53 G HA3 -0.260 3.702 3.960 0.002 0.000 0.217 53 G C 1.521 176.284 174.900 -0.229 0.000 1.168 53 G CA 0.828 45.766 45.100 -0.271 0.000 0.771 53 G HN 0.411 nan 8.290 nan 0.000 0.551 54 Q N 0.330 120.056 119.800 -0.124 0.000 2.079 54 Q HA -0.009 4.332 4.340 0.002 0.000 0.200 54 Q C 3.033 178.970 176.000 -0.106 0.000 0.974 54 Q CA 1.333 57.082 55.803 -0.089 0.000 0.840 54 Q CB -0.553 28.162 28.738 -0.040 0.000 0.898 54 Q HN 0.461 nan 8.270 nan 0.000 0.430 55 A N 0.897 123.646 122.820 -0.118 0.000 1.933 55 A HA -0.172 4.149 4.320 0.002 0.000 0.218 55 A C 2.113 179.595 177.584 -0.170 0.000 1.175 55 A CA 1.166 53.141 52.037 -0.104 0.000 0.628 55 A CB -0.579 18.389 19.000 -0.053 0.000 0.814 55 A HN 0.302 nan 8.150 nan 0.000 0.444 56 L N -0.015 121.011 121.223 -0.328 0.000 2.046 56 L HA -0.100 4.241 4.340 0.002 0.000 0.208 56 L C 2.263 179.015 176.870 -0.196 0.000 1.077 56 L CA 1.647 56.282 54.840 -0.341 0.000 0.747 56 L CB -0.548 41.160 42.059 -0.586 0.000 0.896 56 L HN 0.448 nan 8.230 nan 0.000 0.432 57 I N -1.197 119.273 120.570 -0.168 0.000 2.163 57 I HA -0.363 3.808 4.170 0.002 0.000 0.243 57 I C 2.397 178.468 176.117 -0.077 0.000 1.085 57 I CA 1.364 62.599 61.300 -0.109 0.000 1.347 57 I CB -0.354 37.593 38.000 -0.089 0.000 1.044 57 I HN 0.241 nan 8.210 nan 0.000 0.408 58 L N -0.027 121.157 121.223 -0.066 0.000 2.042 58 L HA -0.277 4.064 4.340 0.002 0.000 0.210 58 L C 2.681 179.530 176.870 -0.036 0.000 1.076 58 L CA 1.478 56.298 54.840 -0.035 0.000 0.749 58 L CB -0.556 41.493 42.059 -0.017 0.000 0.893 58 L HN 0.371 nan 8.230 nan 0.000 0.432 59 Q N 0.071 119.838 119.800 -0.055 0.000 2.224 59 Q HA -0.174 4.167 4.340 0.002 0.000 0.203 59 Q C 2.272 178.239 176.000 -0.054 0.000 0.970 59 Q CA 1.064 56.838 55.803 -0.049 0.000 0.865 59 Q CB 0.087 28.791 28.738 -0.057 0.000 0.922 59 Q HN 0.560 nan 8.270 nan 0.000 0.445 60 L N 0.021 121.203 121.223 -0.068 0.000 2.217 60 L HA -0.160 4.181 4.340 0.002 0.000 0.211 60 L C 2.050 178.879 176.870 -0.068 0.000 1.107 60 L CA 0.039 54.834 54.840 -0.075 0.000 0.783 60 L CB -0.307 41.701 42.059 -0.085 0.000 0.919 60 L HN 0.263 nan 8.230 nan 0.000 0.442 61 L N 0.649 121.844 121.223 -0.048 0.000 1.997 61 L HA -0.163 4.178 4.340 0.002 0.000 0.216 61 L C -0.296 176.557 176.870 -0.029 0.000 1.074 61 L CA 2.311 57.132 54.840 -0.031 0.000 0.763 61 L CB -2.284 39.772 42.059 -0.004 0.000 0.890 61 L HN 0.199 nan 8.230 nan 0.000 0.434 62 P HA 0.002 nan 4.420 nan 0.000 0.242 62 P C 1.368 178.640 177.300 -0.046 0.000 1.197 62 P CA 1.031 64.124 63.100 -0.011 0.000 0.765 62 P CB -0.229 31.472 31.700 0.002 0.000 0.936 63 G N -0.127 108.626 108.800 -0.077 0.000 2.712 63 G HA2 -0.135 3.827 3.960 0.002 0.000 0.212 63 G HA3 -0.135 3.827 3.960 0.002 0.000 0.212 63 G C 1.360 176.152 174.900 -0.179 0.000 1.142 63 G CA 0.923 45.957 45.100 -0.109 0.000 0.789 63 G HN 0.332 nan 8.290 nan 0.000 0.535 64 T N -1.260 113.155 114.554 -0.233 0.000 2.904 64 T HA -0.081 4.270 4.350 0.002 0.000 0.267 64 T C 2.193 176.497 174.700 -0.659 0.000 1.059 64 T CA 1.297 63.110 62.100 -0.479 0.000 1.137 64 T CB -0.150 68.423 68.868 -0.491 0.000 0.879 64 T HN 0.217 nan 8.240 nan 0.000 0.467 65 Q N 1.602 121.229 119.800 -0.289 0.000 2.045 65 Q HA 0.047 4.388 4.340 0.002 0.000 0.206 65 Q C 2.661 178.643 176.000 -0.030 0.000 0.991 65 Q CA 2.141 57.910 55.803 -0.056 0.000 0.851 65 Q CB -1.176 27.602 28.738 0.066 0.000 0.911 65 Q HN 0.698 nan 8.270 nan 0.000 0.418 66 G N -0.356 108.407 108.800 -0.062 0.000 2.448 66 G HA2 -0.184 3.777 3.960 0.002 0.000 0.219 66 G HA3 -0.184 3.777 3.960 0.002 0.000 0.219 66 G C 1.268 176.172 174.900 0.006 0.000 1.127 66 G CA 0.580 45.674 45.100 -0.011 0.000 0.766 66 G HN 0.256 nan 8.290 nan 0.000 0.552 67 L N -0.998 120.149 121.223 -0.127 0.000 2.056 67 L HA -0.023 4.319 4.340 0.002 0.000 0.207 67 L C 2.644 179.549 176.870 0.059 0.000 1.078 67 L CA 0.841 55.626 54.840 -0.091 0.000 0.749 67 L CB -0.498 41.414 42.059 -0.245 0.000 0.901 67 L HN 0.270 nan 8.230 nan 0.000 0.433 68 Y N -0.069 120.234 120.300 0.005 0.000 2.128 68 Y HA -0.242 4.309 4.550 0.002 0.000 0.284 68 Y C 2.658 178.735 175.900 0.295 0.000 1.154 68 Y CA 0.592 58.694 58.100 0.002 0.000 1.149 68 Y CB -0.790 37.637 38.460 -0.054 0.000 0.976 68 Y HN 0.206 nan 8.280 nan 0.000 0.505 69 G N -0.087 108.949 108.800 0.393 0.000 2.446 69 G HA2 -0.330 3.631 3.960 0.002 0.000 0.217 69 G HA3 -0.330 3.631 3.960 0.002 0.000 0.217 69 G C 1.478 176.556 174.900 0.296 0.000 1.168 69 G CA 0.926 46.216 45.100 0.317 0.000 0.771 69 G HN 0.431 nan 8.290 nan 0.000 0.551 70 F N 1.310 121.347 119.950 0.145 0.000 2.095 70 F HA -0.137 4.391 4.527 0.003 0.000 0.298 70 F C 2.701 178.626 175.800 0.208 0.000 1.104 70 F CA 1.672 59.745 58.000 0.121 0.000 1.232 70 F CB -0.336 38.689 39.000 0.042 0.000 0.987 70 F HN 0.013 nan 8.300 nan 0.000 0.475 71 V N 0.686 120.800 119.914 0.333 0.000 2.295 71 V HA -0.322 3.799 4.120 0.002 0.000 0.246 71 V C 2.478 178.780 176.094 0.347 0.000 1.049 71 V CA 1.643 64.154 62.300 0.351 0.000 1.024 71 V CB -0.680 31.446 31.823 0.505 0.000 0.648 71 V HN 0.329 nan 8.190 nan 0.000 0.447 72 I N 0.612 121.416 120.570 0.389 0.000 2.208 72 I HA -0.238 3.933 4.170 0.002 0.000 0.245 72 I C 2.720 178.912 176.117 0.125 0.000 1.097 72 I CA 2.005 63.453 61.300 0.246 0.000 1.363 72 I CB -1.679 36.467 38.000 0.243 0.000 1.051 72 I HN 0.317 nan 8.210 nan 0.000 0.413 73 A N 0.338 123.207 122.820 0.082 0.000 1.908 73 A HA -0.276 4.045 4.320 0.002 0.000 0.218 73 A C 2.315 179.880 177.584 -0.030 0.000 1.181 73 A CA 1.607 53.643 52.037 -0.002 0.000 0.627 73 A CB -1.143 17.828 19.000 -0.048 0.000 0.818 73 A HN 0.380 nan 8.150 nan 0.000 0.445 74 F N 0.150 119.955 119.950 -0.242 0.000 2.234 74 F HA -0.036 4.493 4.527 0.003 0.000 0.299 74 F C 1.837 177.642 175.800 0.008 0.000 1.087 74 F CA 1.281 59.175 58.000 -0.178 0.000 1.340 74 F CB -0.137 38.665 39.000 -0.331 0.000 1.031 74 F HN 0.129 nan 8.300 nan 0.000 0.500 75 L N -0.374 120.891 121.223 0.069 0.000 2.093 75 L HA -0.202 4.139 4.340 0.002 0.000 0.208 75 L C 2.352 179.157 176.870 -0.109 0.000 1.085 75 L CA 1.105 55.938 54.840 -0.012 0.000 0.755 75 L CB -0.561 41.506 42.059 0.014 0.000 0.904 75 L HN 0.119 nan 8.230 nan 0.000 0.435 76 I N -1.046 119.463 120.570 -0.102 0.000 2.179 76 I HA -0.343 3.828 4.170 0.002 0.000 0.242 76 I C 2.472 178.392 176.117 -0.329 0.000 1.088 76 I CA 1.417 62.562 61.300 -0.258 0.000 1.357 76 I CB -0.380 37.468 38.000 -0.254 0.000 1.051 76 I HN 0.143 nan 8.210 nan 0.000 0.409 77 F N 2.396 122.110 119.950 -0.394 0.000 2.091 77 F HA -0.252 4.276 4.527 0.002 0.000 0.299 77 F C 2.291 177.841 175.800 -0.418 0.000 1.103 77 F CA 2.053 59.805 58.000 -0.414 0.000 1.228 77 F CB -0.383 38.340 39.000 -0.462 0.000 0.984 77 F HN 0.072 nan 8.300 nan 0.000 0.477 78 I N -1.975 118.284 120.570 -0.517 0.000 3.176 78 I HA -0.081 4.090 4.170 0.002 0.000 0.275 78 I C 0.881 176.798 176.117 -0.332 0.000 1.298 78 I CA 1.146 62.152 61.300 -0.489 0.000 1.445 78 I CB -0.639 37.138 38.000 -0.371 0.000 1.075 78 I HN 0.127 nan 8.210 nan 0.000 0.482 79 N N 0.971 119.495 118.700 -0.292 0.000 2.238 79 N HA 0.217 4.958 4.740 0.002 0.000 0.222 79 N C 0.578 175.973 175.510 -0.192 0.000 1.133 79 N CA -0.170 52.784 53.050 -0.160 0.000 0.854 79 N CB 0.717 39.208 38.487 0.006 0.000 1.041 79 N HN 0.216 nan 8.380 nan 0.000 0.510 80 L N 0.331 121.351 121.223 -0.339 0.000 2.636 80 L HA 0.422 4.763 4.340 0.002 0.000 0.163 80 L C 1.176 177.939 176.870 -0.178 0.000 1.052 80 L CA 0.711 55.366 54.840 -0.308 0.000 1.170 80 L CB -0.567 41.256 42.059 -0.392 0.000 1.864 80 L HN 0.294 nan 8.230 nan 0.000 0.472 81 G N -2.129 106.576 108.800 -0.158 0.000 2.435 81 G HA2 0.136 4.097 3.960 0.002 0.000 0.603 81 G HA3 0.136 4.097 3.960 0.002 0.000 0.603 81 G C -0.053 174.809 174.900 -0.065 0.000 1.496 81 G CA -0.018 45.023 45.100 -0.098 0.000 0.896 81 G HN 0.757 nan 8.290 nan 0.000 0.657 82 S N -0.539 115.128 115.700 -0.055 0.000 2.593 82 S HA 0.075 4.546 4.470 0.002 0.000 0.217 82 S C 1.304 175.888 174.600 -0.027 0.000 0.966 82 S CA 1.249 59.425 58.200 -0.039 0.000 0.914 82 S CB 0.159 63.336 63.200 -0.038 0.000 0.776 82 S HN 0.858 nan 8.310 nan 0.000 0.523 83 D N 0.684 121.071 120.400 -0.022 0.000 2.328 83 D HA 0.087 4.729 4.640 0.002 0.000 0.226 83 D C 0.553 176.852 176.300 -0.001 0.000 1.066 83 D CA -0.228 53.763 54.000 -0.015 0.000 0.861 83 D CB -0.420 40.370 40.800 -0.016 0.000 0.912 83 D HN 0.416 nan 8.370 nan 0.000 0.521 84 M N 1.932 121.539 119.600 0.011 0.000 2.238 84 M HA 0.056 4.537 4.480 0.002 0.000 0.350 84 M C 0.205 176.533 176.300 0.047 0.000 1.321 84 M CA -0.186 55.142 55.300 0.046 0.000 1.097 84 M CB 0.697 33.345 32.600 0.079 0.000 1.713 84 M HN 0.031 nan 8.290 nan 0.000 0.455 85 S N 3.466 119.194 115.700 0.045 0.000 2.632 85 S HA 0.205 4.676 4.470 0.002 0.000 0.267 85 S C 0.901 175.546 174.600 0.075 0.000 1.276 85 S CA -1.060 57.163 58.200 0.038 0.000 0.998 85 S CB 1.309 64.515 63.200 0.011 0.000 0.953 85 S HN 0.643 nan 8.310 nan 0.000 0.547 86 V N 1.908 121.866 119.914 0.073 0.000 2.407 86 V HA -0.142 3.979 4.120 0.002 0.000 0.248 86 V C 2.521 178.610 176.094 -0.009 0.000 1.055 86 V CA 1.768 64.127 62.300 0.099 0.000 1.049 86 V CB -0.909 30.971 31.823 0.096 0.000 0.662 86 V HN 0.799 nan 8.190 nan 0.000 0.455 87 V N -0.372 119.523 119.914 -0.031 0.000 2.287 87 V HA -0.389 3.733 4.120 0.002 0.000 0.248 87 V C 2.421 178.475 176.094 -0.066 0.000 1.053 87 V CA 2.596 64.857 62.300 -0.066 0.000 1.027 87 V CB -0.655 31.132 31.823 -0.059 0.000 0.646 87 V HN 0.613 nan 8.190 nan 0.000 0.447 88 Q N -0.237 119.542 119.800 -0.034 0.000 2.084 88 Q HA -0.162 4.179 4.340 0.002 0.000 0.202 88 Q C 2.276 178.306 176.000 0.050 0.000 0.978 88 Q CA 1.956 57.725 55.803 -0.058 0.000 0.844 88 Q CB -0.510 28.223 28.738 -0.009 0.000 0.898 88 Q HN 0.675 nan 8.270 nan 0.000 0.426 89 G N 1.009 109.925 108.800 0.193 0.000 2.446 89 G HA2 -0.259 3.702 3.960 0.002 0.000 0.217 89 G HA3 -0.259 3.702 3.960 0.002 0.000 0.217 89 G C 1.379 176.423 174.900 0.240 0.000 1.168 89 G CA 0.881 46.189 45.100 0.347 0.000 0.771 89 G HN 0.324 nan 8.290 nan 0.000 0.551 90 L N 0.455 121.672 121.223 -0.011 0.000 2.083 90 L HA -0.096 4.246 4.340 0.002 0.000 0.209 90 L C 2.728 179.568 176.870 -0.050 0.000 1.083 90 L CA 0.819 55.578 54.840 -0.134 0.000 0.752 90 L CB -0.446 41.441 42.059 -0.285 0.000 0.899 90 L HN 0.137 nan 8.230 nan 0.000 0.433 91 N N 0.089 118.736 118.700 -0.088 0.000 2.104 91 N HA -0.178 4.563 4.740 0.002 0.000 0.190 91 N C 1.810 177.247 175.510 -0.122 0.000 1.024 91 N CA 1.488 54.447 53.050 -0.152 0.000 0.853 91 N CB -0.414 37.909 38.487 -0.275 0.000 1.008 91 N HN 0.267 nan 8.380 nan 0.000 0.424 92 F N 0.498 120.450 119.950 0.003 0.000 2.134 92 F HA -0.122 4.406 4.527 0.002 0.000 0.299 92 F C 2.183 178.012 175.800 0.048 0.000 1.097 92 F CA 0.270 58.281 58.000 0.019 0.000 1.264 92 F CB -0.218 38.800 39.000 0.030 0.000 1.001 92 F HN 0.019 nan 8.300 nan 0.000 0.479 93 L N 0.497 121.872 121.223 0.254 0.000 2.046 93 L HA -0.062 4.279 4.340 0.002 0.000 0.208 93 L C 2.419 179.376 176.870 0.144 0.000 1.077 93 L CA 2.106 57.066 54.840 0.200 0.000 0.747 93 L CB -1.456 40.717 42.059 0.190 0.000 0.896 93 L HN 0.096 nan 8.230 nan 0.000 0.432 94 G N -1.154 107.697 108.800 0.084 0.000 2.421 94 G HA2 -0.252 3.709 3.960 0.002 0.000 0.216 94 G HA3 -0.252 3.709 3.960 0.002 0.000 0.216 94 G C 1.621 176.566 174.900 0.075 0.000 1.171 94 G CA 0.801 45.936 45.100 0.058 0.000 0.775 94 G HN 0.625 nan 8.290 nan 0.000 0.543 95 A N 1.196 124.056 122.820 0.068 0.000 1.978 95 A HA -0.069 4.252 4.320 0.002 0.000 0.220 95 A C 2.693 180.343 177.584 0.111 0.000 1.170 95 A CA 2.638 54.716 52.037 0.069 0.000 0.636 95 A CB -0.643 18.393 19.000 0.060 0.000 0.810 95 A HN 0.807 nan 8.150 nan 0.000 0.448 96 S N -0.454 115.334 115.700 0.148 0.000 2.461 96 S HA 0.047 4.518 4.470 0.002 0.000 0.228 96 S C 1.791 176.493 174.600 0.170 0.000 1.005 96 S CA 0.908 59.203 58.200 0.159 0.000 0.942 96 S CB -0.589 62.714 63.200 0.171 0.000 0.776 96 S HN 0.472 nan 8.310 nan 0.000 0.514 97 L N 1.318 122.654 121.223 0.188 0.000 2.017 97 L HA 0.021 4.362 4.340 0.002 0.000 0.208 97 L C -0.517 176.522 176.870 0.281 0.000 1.073 97 L CA 1.211 56.215 54.840 0.273 0.000 0.745 97 L CB -1.904 40.309 42.059 0.256 0.000 0.894 97 L HN 0.253 nan 8.230 nan 0.000 0.432 98 P HA -0.228 nan 4.420 nan 0.000 0.213 98 P C 1.773 179.199 177.300 0.210 0.000 1.170 98 P CA 1.444 64.658 63.100 0.189 0.000 0.902 98 P CB 0.029 31.808 31.700 0.131 0.000 0.789 99 I N -0.600 120.088 120.570 0.197 0.000 2.315 99 I HA -0.164 4.007 4.170 0.002 0.000 0.248 99 I C 2.021 178.250 176.117 0.187 0.000 1.117 99 I CA 1.037 62.476 61.300 0.232 0.000 1.404 99 I CB -1.306 36.869 38.000 0.292 0.000 1.071 99 I HN -0.170 nan 8.210 nan 0.000 0.419 100 A N 0.013 122.897 122.820 0.106 0.000 1.865 100 A HA -0.236 4.085 4.320 0.002 0.000 0.217 100 A C 2.157 179.602 177.584 -0.232 0.000 1.191 100 A CA 2.325 54.305 52.037 -0.095 0.000 0.623 100 A CB -1.236 17.587 19.000 -0.296 0.000 0.826 100 A HN 0.444 nan 8.150 nan 0.000 0.444 101 F N 0.068 120.128 119.950 0.183 0.000 2.446 101 F HA -0.015 4.513 4.527 0.002 0.000 0.292 101 F C 2.864 178.875 175.800 0.351 0.000 1.096 101 F CA 1.335 59.478 58.000 0.238 0.000 1.438 101 F CB -0.525 38.571 39.000 0.160 0.000 1.107 101 F HN 0.330 nan 8.300 nan 0.000 0.546 102 T N -2.163 112.625 114.554 0.390 0.000 2.788 102 T HA -0.074 4.277 4.350 0.002 0.000 0.268 102 T C 2.340 177.232 174.700 0.319 0.000 1.044 102 T CA 1.217 63.521 62.100 0.340 0.000 1.139 102 T CB -1.182 67.851 68.868 0.276 0.000 0.867 102 T HN 0.280 nan 8.240 nan 0.000 0.454 103 G N 1.822 110.782 108.800 0.266 0.000 2.433 103 G HA2 -0.104 3.857 3.960 0.002 0.000 0.216 103 G HA3 -0.104 3.857 3.960 0.002 0.000 0.216 103 G C 1.437 176.435 174.900 0.163 0.000 1.186 103 G CA 0.992 46.223 45.100 0.219 0.000 0.779 103 G HN 0.478 nan 8.290 nan 0.000 0.543 104 L N -0.252 121.048 121.223 0.127 0.000 1.971 104 L HA 0.013 4.354 4.340 0.002 0.000 0.215 104 L C 2.607 179.444 176.870 -0.056 0.000 1.072 104 L CA 1.913 56.748 54.840 -0.008 0.000 0.758 104 L CB -0.727 41.272 42.059 -0.100 0.000 0.889 104 L HN 0.220 nan 8.230 nan 0.000 0.433 105 F N -0.392 119.654 119.950 0.160 0.000 2.234 105 F HA -0.111 4.417 4.527 0.002 0.000 0.296 105 F C 2.795 178.665 175.800 0.117 0.000 1.089 105 F CA 1.262 59.341 58.000 0.131 0.000 1.343 105 F CB -0.949 38.125 39.000 0.123 0.000 1.040 105 F HN 0.295 nan 8.300 nan 0.000 0.498 106 S N -0.103 115.783 115.700 0.310 0.000 2.383 106 S HA -0.071 4.400 4.470 0.002 0.000 0.227 106 S C 2.401 177.105 174.600 0.174 0.000 1.026 106 S CA 1.007 59.355 58.200 0.247 0.000 0.981 106 S CB -1.402 61.966 63.200 0.280 0.000 0.818 106 S HN 0.337 nan 8.310 nan 0.000 0.472 107 G N 2.253 111.136 108.800 0.139 0.000 2.491 107 G HA2 -0.143 3.818 3.960 0.002 0.000 0.218 107 G HA3 -0.143 3.818 3.960 0.002 0.000 0.218 107 G C 1.418 176.355 174.900 0.061 0.000 1.180 107 G CA 1.139 46.286 45.100 0.079 0.000 0.774 107 G HN 0.557 nan 8.290 nan 0.000 0.562 108 I N 1.439 122.040 120.570 0.051 0.000 2.127 108 I HA -0.216 3.955 4.170 0.002 0.000 0.241 108 I C 3.333 179.493 176.117 0.071 0.000 1.075 108 I CA 1.170 62.496 61.300 0.043 0.000 1.334 108 I CB -0.282 37.730 38.000 0.020 0.000 1.040 108 I HN 0.258 nan 8.210 nan 0.000 0.405 109 A N -0.151 122.734 122.820 0.108 0.000 1.902 109 A HA -0.301 4.020 4.320 0.002 0.000 0.217 109 A C 2.308 179.948 177.584 0.092 0.000 1.181 109 A CA 1.974 54.074 52.037 0.106 0.000 0.623 109 A CB -0.759 18.319 19.000 0.131 0.000 0.818 109 A HN 0.524 nan 8.150 nan 0.000 0.443 110 Q N -0.776 119.084 119.800 0.101 0.000 2.119 110 Q HA -0.095 4.246 4.340 0.002 0.000 0.201 110 Q C 2.046 178.084 176.000 0.064 0.000 0.972 110 Q CA 1.429 57.287 55.803 0.091 0.000 0.847 110 Q CB -0.492 28.302 28.738 0.095 0.000 0.903 110 Q HN 0.609 nan 8.270 nan 0.000 0.433 111 G N 0.846 109.676 108.800 0.051 0.000 2.442 111 G HA2 -0.267 3.695 3.960 0.002 0.000 0.219 111 G HA3 -0.267 3.695 3.960 0.002 0.000 0.219 111 G C 1.279 176.200 174.900 0.034 0.000 1.141 111 G CA 0.881 46.001 45.100 0.034 0.000 0.763 111 G HN 0.289 nan 8.290 nan 0.000 0.554 112 K N -0.128 120.295 120.400 0.039 0.000 2.057 112 K HA -0.015 4.307 4.320 0.002 0.000 0.207 112 K C 2.592 179.212 176.600 0.032 0.000 1.049 112 K CA 1.143 57.450 56.287 0.033 0.000 0.931 112 K CB -0.231 32.289 32.500 0.034 0.000 0.714 112 K HN 0.236 nan 8.250 nan 0.000 0.440 113 V N 1.262 121.203 119.914 0.045 0.000 2.358 113 V HA -0.228 3.894 4.120 0.002 0.000 0.246 113 V C 2.351 178.483 176.094 0.064 0.000 1.047 113 V CA 1.971 64.302 62.300 0.052 0.000 1.035 113 V CB -0.765 31.107 31.823 0.081 0.000 0.658 113 V HN 0.338 nan 8.190 nan 0.000 0.452 114 A N 0.348 123.204 122.820 0.059 0.000 1.883 114 A HA -0.157 4.164 4.320 0.002 0.000 0.217 114 A C 2.465 180.072 177.584 0.039 0.000 1.186 114 A CA 2.291 54.358 52.037 0.050 0.000 0.624 114 A CB -0.928 18.092 19.000 0.032 0.000 0.822 114 A HN 0.583 nan 8.150 nan 0.000 0.444 115 A N -0.104 122.734 122.820 0.030 0.000 1.883 115 A HA 0.071 4.393 4.320 0.002 0.000 0.217 115 A C 2.530 180.130 177.584 0.027 0.000 1.186 115 A CA 2.427 54.479 52.037 0.024 0.000 0.624 115 A CB -1.126 17.886 19.000 0.020 0.000 0.822 115 A HN 1.174 nan 8.150 nan 0.000 0.444 116 A N -0.573 122.263 122.820 0.026 0.000 1.940 116 A HA 0.084 4.405 4.320 0.002 0.000 0.219 116 A C 2.425 180.035 177.584 0.043 0.000 1.176 116 A CA 1.980 54.030 52.037 0.021 0.000 0.631 116 A CB -1.438 17.561 19.000 -0.001 0.000 0.814 116 A HN 0.835 nan 8.150 nan 0.000 0.446 117 G N -0.041 108.800 108.800 0.069 0.000 2.450 117 G HA2 -0.178 3.783 3.960 0.002 0.000 0.220 117 G HA3 -0.178 3.783 3.960 0.002 0.000 0.220 117 G C 1.349 176.288 174.900 0.065 0.000 1.130 117 G CA 1.011 46.168 45.100 0.095 0.000 0.760 117 G HN 0.401 nan 8.290 nan 0.000 0.557 118 I N 0.519 121.116 120.570 0.045 0.000 2.335 118 I HA -0.139 4.032 4.170 0.002 0.000 0.251 118 I C 2.688 178.828 176.117 0.039 0.000 1.129 118 I CA 1.112 62.433 61.300 0.035 0.000 1.402 118 I CB -0.628 37.389 38.000 0.027 0.000 1.069 118 I HN 0.227 nan 8.210 nan 0.000 0.424 119 Q N 0.241 120.065 119.800 0.039 0.000 2.245 119 Q HA -0.012 4.329 4.340 0.002 0.000 0.201 119 Q C 2.357 178.385 176.000 0.046 0.000 0.955 119 Q CA 0.928 56.753 55.803 0.036 0.000 0.870 119 Q CB 0.054 28.808 28.738 0.026 0.000 0.945 119 Q HN 0.532 nan 8.270 nan 0.000 0.461 120 I N 0.215 120.823 120.570 0.063 0.000 2.179 120 I HA -0.290 3.881 4.170 0.002 0.000 0.242 120 I C 2.189 178.351 176.117 0.075 0.000 1.088 120 I CA 0.599 61.948 61.300 0.081 0.000 1.357 120 I CB -0.320 37.750 38.000 0.117 0.000 1.051 120 I HN 0.157 nan 8.210 nan 0.000 0.409 121 L N 1.239 122.499 121.223 0.062 0.000 2.043 121 L HA -0.225 4.116 4.340 0.002 0.000 0.212 121 L C 2.568 179.465 176.870 0.045 0.000 1.075 121 L CA 2.210 57.080 54.840 0.049 0.000 0.752 121 L CB -0.869 41.212 42.059 0.035 0.000 0.891 121 L HN 0.232 nan 8.230 nan 0.000 0.432 122 A N -1.223 121.623 122.820 0.043 0.000 1.902 122 A HA -0.167 4.154 4.320 0.002 0.000 0.217 122 A C 2.287 179.894 177.584 0.039 0.000 1.181 122 A CA 1.748 53.807 52.037 0.037 0.000 0.623 122 A CB -0.322 18.698 19.000 0.033 0.000 0.818 122 A HN 0.403 nan 8.150 nan 0.000 0.443 123 K N -1.098 119.328 120.400 0.044 0.000 2.244 123 K HA 0.118 4.439 4.320 0.002 0.000 0.200 123 K C -0.096 176.540 176.600 0.060 0.000 1.052 123 K CA 0.589 56.903 56.287 0.044 0.000 0.980 123 K CB 0.360 32.883 32.500 0.038 0.000 0.838 123 K HN 0.223 nan 8.250 nan 0.000 0.481 124 K N 1.250 121.699 120.400 0.082 0.000 3.029 124 K HA 0.203 4.524 4.320 0.002 0.000 0.169 124 K C -2.357 174.316 176.600 0.121 0.000 1.090 124 K CA -1.316 55.050 56.287 0.133 0.000 0.883 124 K CB 1.639 34.255 32.500 0.193 0.000 1.080 124 K HN -0.141 nan 8.250 nan 0.000 0.613 125 P HA -0.230 nan 4.420 nan 0.000 0.218 125 P C 1.052 178.355 177.300 0.006 0.000 1.146 125 P CA 1.332 64.454 63.100 0.037 0.000 0.813 125 P CB 0.319 32.033 31.700 0.023 0.000 0.778 126 E N -0.475 119.706 120.200 -0.032 0.000 2.409 126 E HA -0.187 4.165 4.350 0.002 0.000 0.198 126 E C 0.828 177.257 176.600 -0.284 0.000 1.024 126 E CA 1.057 57.363 56.400 -0.157 0.000 0.861 126 E CB -1.023 28.552 29.700 -0.207 0.000 0.788 126 E HN 0.450 nan 8.360 nan 0.000 0.521 127 H N -0.181 118.890 119.070 0.001 0.000 2.528 127 H HA 0.434 4.992 4.556 0.004 0.000 0.282 127 H C 1.369 176.692 175.328 -0.008 0.000 1.097 127 H CA 0.400 56.445 56.048 -0.004 0.000 1.121 127 H CB 0.767 30.535 29.762 0.011 0.000 1.590 127 H HN 0.283 nan 8.280 nan 0.000 0.553 128 A N 0.609 123.466 122.820 0.062 0.000 1.978 128 A HA -0.155 4.166 4.320 0.002 0.000 0.220 128 A C 2.364 179.954 177.584 0.010 0.000 1.170 128 A CA 1.836 53.897 52.037 0.039 0.000 0.636 128 A CB -0.599 18.409 19.000 0.013 0.000 0.810 128 A HN 0.264 nan 8.150 nan 0.000 0.448 129 T N 0.165 114.712 114.554 -0.013 0.000 2.737 129 T HA -0.185 4.166 4.350 0.002 0.000 0.269 129 T C 1.851 176.501 174.700 -0.084 0.000 1.040 129 T CA 1.813 63.887 62.100 -0.042 0.000 1.142 129 T CB -0.226 68.613 68.868 -0.048 0.000 0.861 129 T HN 0.604 nan 8.240 nan 0.000 0.456 130 K N 0.544 120.891 120.400 -0.088 0.000 2.063 130 K HA -0.054 4.267 4.320 0.002 0.000 0.208 130 K C 2.687 179.099 176.600 -0.314 0.000 1.048 130 K CA 1.287 57.414 56.287 -0.266 0.000 0.928 130 K CB -0.538 31.859 32.500 -0.172 0.000 0.713 130 K HN 0.401 nan 8.250 nan 0.000 0.442 131 G N 1.487 110.280 108.800 -0.011 0.000 2.422 131 G HA2 -0.229 3.732 3.960 0.002 0.000 0.218 131 G HA3 -0.229 3.732 3.960 0.002 0.000 0.218 131 G C 1.511 176.462 174.900 0.084 0.000 1.146 131 G CA 0.711 45.901 45.100 0.149 0.000 0.769 131 G HN 0.144 nan 8.290 nan 0.000 0.547 132 I N 0.479 121.051 120.570 0.004 0.000 2.179 132 I HA -0.155 4.017 4.170 0.002 0.000 0.242 132 I C 2.655 178.760 176.117 -0.019 0.000 1.088 132 I CA 0.869 62.166 61.300 -0.006 0.000 1.357 132 I CB -0.203 37.781 38.000 -0.027 0.000 1.051 132 I HN 0.149 nan 8.210 nan 0.000 0.409 133 I N 0.086 120.595 120.570 -0.102 0.000 2.179 133 I HA -0.306 3.865 4.170 0.002 0.000 0.242 133 I C 2.399 178.490 176.117 -0.043 0.000 1.088 133 I CA 1.710 62.934 61.300 -0.126 0.000 1.357 133 I CB -0.419 37.444 38.000 -0.229 0.000 1.051 133 I HN 0.088 nan 8.210 nan 0.000 0.409 134 F N 0.829 120.794 119.950 0.025 0.000 2.126 134 F HA -0.304 4.224 4.527 0.001 0.000 0.299 134 F C 2.657 178.480 175.800 0.039 0.000 1.096 134 F CA 1.018 59.037 58.000 0.032 0.000 1.255 134 F CB -0.444 38.572 39.000 0.027 0.000 0.997 134 F HN 0.058 nan 8.300 nan 0.000 0.479 135 A N -0.022 122.932 122.820 0.222 0.000 1.930 135 A HA -0.030 4.291 4.320 0.002 0.000 0.217 135 A C 2.308 179.957 177.584 0.108 0.000 1.175 135 A CA 1.356 53.478 52.037 0.142 0.000 0.627 135 A CB -1.119 17.940 19.000 0.100 0.000 0.815 135 A HN 0.314 nan 8.150 nan 0.000 0.443 136 A N -0.685 122.182 122.820 0.078 0.000 1.972 136 A HA -0.131 4.190 4.320 0.002 0.000 0.219 136 A C 2.071 179.691 177.584 0.061 0.000 1.169 136 A CA 1.871 53.939 52.037 0.050 0.000 0.635 136 A CB -0.498 18.511 19.000 0.016 0.000 0.810 136 A HN 0.419 nan 8.150 nan 0.000 0.446 137 M N -0.274 119.383 119.600 0.096 0.000 2.267 137 M HA -0.104 4.377 4.480 0.002 0.000 0.263 137 M C 2.005 178.396 176.300 0.152 0.000 1.063 137 M CA 1.177 56.544 55.300 0.111 0.000 1.090 137 M CB -1.339 31.358 32.600 0.162 0.000 1.392 137 M HN 0.257 nan 8.290 nan 0.000 0.422 138 V N -0.340 119.683 119.914 0.183 0.000 2.667 138 V HA -0.172 3.950 4.120 0.002 0.000 0.252 138 V C 2.296 178.512 176.094 0.204 0.000 1.065 138 V CA 1.454 63.912 62.300 0.264 0.000 1.083 138 V CB -0.826 31.122 31.823 0.209 0.000 0.692 138 V HN 0.341 nan 8.190 nan 0.000 0.468 139 E N 1.140 121.400 120.200 0.100 0.000 2.130 139 E HA -0.225 4.126 4.350 0.002 0.000 0.196 139 E C 2.126 178.708 176.600 -0.030 0.000 0.998 139 E CA 2.049 58.494 56.400 0.074 0.000 0.806 139 E CB -0.570 29.165 29.700 0.060 0.000 0.738 139 E HN 0.614 nan 8.360 nan 0.000 0.459 140 T N -0.267 114.151 114.554 -0.225 0.000 2.653 140 T HA -0.265 4.086 4.350 0.002 0.000 0.267 140 T C 1.432 175.819 174.700 -0.521 0.000 1.037 140 T CA 2.091 63.889 62.100 -0.504 0.000 1.159 140 T CB -0.662 67.651 68.868 -0.925 0.000 0.859 140 T HN 0.372 nan 8.240 nan 0.000 0.449 141 Y N 0.855 121.206 120.300 0.085 0.000 2.395 141 Y HA 0.313 4.864 4.550 0.002 0.000 0.293 141 Y C 2.654 178.623 175.900 0.116 0.000 1.123 141 Y CA 0.216 58.371 58.100 0.092 0.000 1.227 141 Y CB -0.493 38.023 38.460 0.093 0.000 1.012 141 Y HN 0.210 nan 8.280 nan 0.000 0.552 142 A N 0.487 123.429 122.820 0.203 0.000 1.898 142 A HA -0.109 4.212 4.320 0.002 0.000 0.216 142 A C 2.130 179.744 177.584 0.050 0.000 1.181 142 A CA 1.398 53.565 52.037 0.216 0.000 0.620 142 A CB -0.902 18.301 19.000 0.339 0.000 0.819 142 A HN 0.460 nan 8.150 nan 0.000 0.442 143 I N -0.195 120.335 120.570 -0.065 0.000 2.179 143 I HA -0.261 3.910 4.170 0.002 0.000 0.242 143 I C 2.373 178.469 176.117 -0.034 0.000 1.088 143 I CA 1.100 62.291 61.300 -0.182 0.000 1.357 143 I CB -0.334 37.571 38.000 -0.159 0.000 1.051 143 I HN 0.290 nan 8.210 nan 0.000 0.409 144 L N 0.314 121.530 121.223 -0.012 0.000 2.012 144 L HA -0.164 4.177 4.340 0.002 0.000 0.210 144 L C 2.717 179.634 176.870 0.079 0.000 1.073 144 L CA 1.679 56.539 54.840 0.034 0.000 0.748 144 L CB -1.332 40.760 42.059 0.056 0.000 0.891 144 L HN 0.342 nan 8.230 nan 0.000 0.431 145 G N -0.224 108.650 108.800 0.123 0.000 2.446 145 G HA2 -0.348 3.613 3.960 0.002 0.000 0.217 145 G HA3 -0.348 3.613 3.960 0.002 0.000 0.217 145 G C 1.489 176.480 174.900 0.151 0.000 1.168 145 G CA 0.802 45.993 45.100 0.152 0.000 0.771 145 G HN 0.305 nan 8.290 nan 0.000 0.551 146 F N 1.260 121.192 119.950 -0.029 0.000 2.102 146 F HA -0.092 4.436 4.527 0.003 0.000 0.298 146 F C 2.699 178.511 175.800 0.020 0.000 1.105 146 F CA 1.500 59.468 58.000 -0.052 0.000 1.239 146 F CB -0.370 38.421 39.000 -0.348 0.000 0.991 146 F HN 0.010 nan 8.300 nan 0.000 0.474 147 V N 0.701 120.581 119.914 -0.056 0.000 2.295 147 V HA -0.317 3.804 4.120 0.002 0.000 0.246 147 V C 2.497 178.568 176.094 -0.039 0.000 1.049 147 V CA 1.638 63.876 62.300 -0.104 0.000 1.024 147 V CB -0.669 31.136 31.823 -0.029 0.000 0.648 147 V HN 0.314 nan 8.190 nan 0.000 0.447 148 I N 0.029 120.599 120.570 0.000 0.000 2.142 148 I HA -0.199 3.972 4.170 0.002 0.000 0.240 148 I C 2.640 178.762 176.117 0.010 0.000 1.078 148 I CA 1.698 63.009 61.300 0.019 0.000 1.343 148 I CB -1.433 36.591 38.000 0.039 0.000 1.046 148 I HN 0.280 nan 8.210 nan 0.000 0.405 149 S N 0.661 116.365 115.700 0.006 0.000 2.374 149 S HA -0.227 4.245 4.470 0.002 0.000 0.227 149 S C 1.957 176.529 174.600 -0.046 0.000 1.037 149 S CA 1.443 59.645 58.200 0.004 0.000 1.024 149 S CB -0.555 62.670 63.200 0.042 0.000 0.861 149 S HN 0.394 nan 8.310 nan 0.000 0.456 150 F N 2.057 121.826 119.950 -0.301 0.000 2.069 150 F HA -0.130 4.399 4.527 0.002 0.000 0.298 150 F C 1.917 177.627 175.800 -0.150 0.000 1.113 150 F CA 1.430 59.245 58.000 -0.309 0.000 1.214 150 F CB -0.365 38.322 39.000 -0.522 0.000 0.978 150 F HN 0.107 nan 8.300 nan 0.000 0.474 151 L N -0.275 120.999 121.223 0.085 0.000 2.042 151 L HA -0.274 4.067 4.340 0.002 0.000 0.210 151 L C 2.478 179.308 176.870 -0.068 0.000 1.076 151 L CA 1.309 56.164 54.840 0.026 0.000 0.749 151 L CB -0.807 41.280 42.059 0.047 0.000 0.893 151 L HN 0.249 nan 8.230 nan 0.000 0.432 152 L N -1.168 120.018 121.223 -0.062 0.000 2.093 152 L HA -0.173 4.168 4.340 0.002 0.000 0.208 152 L C 2.494 179.288 176.870 -0.127 0.000 1.085 152 L CA 0.678 55.469 54.840 -0.081 0.000 0.755 152 L CB -0.376 41.656 42.059 -0.044 0.000 0.904 152 L HN 0.065 nan 8.230 nan 0.000 0.435 153 V N 0.147 119.993 119.914 -0.113 0.000 2.295 153 V HA -0.281 3.840 4.120 0.002 0.000 0.246 153 V C 2.355 178.376 176.094 -0.122 0.000 1.049 153 V CA 1.538 63.805 62.300 -0.055 0.000 1.024 153 V CB -0.336 31.465 31.823 -0.035 0.000 0.648 153 V HN 0.359 nan 8.190 nan 0.000 0.447 154 L N 0.090 121.174 121.223 -0.231 0.000 2.191 154 L HA -0.139 4.202 4.340 0.002 0.000 0.212 154 L C 1.907 178.689 176.870 -0.146 0.000 1.103 154 L CA 1.412 56.133 54.840 -0.198 0.000 0.769 154 L CB -0.534 41.385 42.059 -0.233 0.000 0.908 154 L HN 0.469 nan 8.230 nan 0.000 0.438 155 N N -0.360 118.244 118.700 -0.159 0.000 2.236 155 N HA 0.144 4.886 4.740 0.002 0.000 0.196 155 N C 0.788 176.164 175.510 -0.223 0.000 1.114 155 N CA 0.019 52.979 53.050 -0.150 0.000 0.859 155 N CB 0.742 39.164 38.487 -0.109 0.000 0.982 155 N HN 0.160 nan 8.380 nan 0.000 0.493 156 A N 0.000 122.602 122.820 -0.363 0.000 2.254 156 A HA 0.000 4.321 4.320 0.002 0.000 0.244 156 A CA 0.000 51.673 52.037 -0.606 0.000 0.836 156 A CB 0.000 18.170 19.000 -1.383 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486