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 2bl2_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 0.000 176.423 176.300 0.205 0.000 1.140 1 M CA 0.000 55.389 55.300 0.149 0.000 0.988 1 M CB 0.000 32.660 32.600 0.100 0.000 1.302 2 M N 1.856 121.550 119.600 0.157 0.000 2.080 2 M HA -0.116 4.365 4.480 0.001 0.000 0.260 2 M C 1.746 178.127 176.300 0.135 0.000 1.068 2 M CA 2.491 57.886 55.300 0.159 0.000 1.109 2 M CB -1.084 31.591 32.600 0.126 0.000 1.342 2 M HN 0.584 nan 8.290 nan 0.000 0.405 3 D N -1.657 118.815 120.400 0.119 0.000 2.149 3 D HA -0.238 4.403 4.640 0.001 0.000 0.198 3 D C 1.981 178.354 176.300 0.122 0.000 0.990 3 D CA 1.325 55.386 54.000 0.101 0.000 0.839 3 D CB -0.088 40.765 40.800 0.089 0.000 0.948 3 D HN 0.489 nan 8.370 nan 0.000 0.460 4 Y N 1.410 121.731 120.300 0.036 0.000 2.200 4 Y HA -0.118 4.433 4.550 0.001 0.000 0.290 4 Y C 2.234 178.154 175.900 0.034 0.000 1.137 4 Y CA 1.249 59.365 58.100 0.028 0.000 1.163 4 Y CB -0.518 37.953 38.460 0.019 0.000 0.988 4 Y HN -0.077 nan 8.280 nan 0.000 0.518 5 L N -0.402 120.762 121.223 -0.098 0.000 2.083 5 L HA -0.197 4.143 4.340 0.001 0.000 0.209 5 L C 2.417 179.235 176.870 -0.086 0.000 1.083 5 L CA 1.371 56.112 54.840 -0.164 0.000 0.752 5 L CB -0.555 41.531 42.059 0.046 0.000 0.899 5 L HN 0.265 nan 8.230 nan 0.000 0.433 6 I N -0.166 120.402 120.570 -0.004 0.000 2.142 6 I HA -0.283 3.888 4.170 0.001 0.000 0.240 6 I C 2.687 178.784 176.117 -0.033 0.000 1.078 6 I CA 2.064 63.367 61.300 0.005 0.000 1.343 6 I CB -0.424 37.593 38.000 0.029 0.000 1.046 6 I HN 0.384 nan 8.210 nan 0.000 0.405 7 T N -2.265 112.262 114.554 -0.045 0.000 2.985 7 T HA -0.077 4.274 4.350 0.001 0.000 0.266 7 T C 1.535 176.186 174.700 -0.081 0.000 1.076 7 T CA 0.646 62.722 62.100 -0.040 0.000 1.135 7 T CB -0.087 68.780 68.868 -0.002 0.000 0.890 7 T HN 0.192 nan 8.240 nan 0.000 0.480 8 Q N 1.050 120.740 119.800 -0.183 0.000 2.222 8 Q HA 0.282 4.623 4.340 0.001 0.000 0.206 8 Q C -0.175 175.717 176.000 -0.179 0.000 0.877 8 Q CA -0.172 55.501 55.803 -0.217 0.000 0.958 8 Q CB -0.368 28.117 28.738 -0.423 0.000 1.075 8 Q HN 0.588 nan 8.270 nan 0.000 0.483 9 N N 0.541 119.169 118.700 -0.120 0.000 2.705 9 N HA -0.182 4.559 4.740 0.001 0.000 0.255 9 N C 0.441 175.903 175.510 -0.079 0.000 1.008 9 N CA 0.853 53.861 53.050 -0.070 0.000 0.742 9 N CB -0.829 37.632 38.487 -0.043 0.000 0.906 9 N HN 0.446 nan 8.380 nan 0.000 0.541 10 G N -1.096 107.633 108.800 -0.117 0.000 3.496 10 G HA2 0.309 4.270 3.960 0.001 0.000 0.273 10 G HA3 0.309 4.270 3.960 0.001 0.000 0.273 10 G C 1.337 176.225 174.900 -0.019 0.000 1.279 10 G CA 0.061 45.093 45.100 -0.112 0.000 1.041 10 G HN 0.468 nan 8.290 nan 0.000 0.539 11 G N 0.721 109.563 108.800 0.071 0.000 2.470 11 G HA2 -0.258 3.703 3.960 0.001 0.000 0.220 11 G HA3 -0.258 3.703 3.960 0.001 0.000 0.220 11 G C 1.539 176.541 174.900 0.170 0.000 1.121 11 G CA 0.923 46.149 45.100 0.211 0.000 0.766 11 G HN 0.500 nan 8.290 nan 0.000 0.553 12 M N 0.516 120.149 119.600 0.055 0.000 2.143 12 M HA -0.143 4.338 4.480 0.001 0.000 0.258 12 M C 2.367 178.653 176.300 -0.023 0.000 1.071 12 M CA 1.509 56.815 55.300 0.011 0.000 1.088 12 M CB -0.141 32.444 32.600 -0.025 0.000 1.360 12 M HN 0.075 nan 8.290 nan 0.000 0.404 13 V N 0.212 120.059 119.914 -0.112 0.000 2.392 13 V HA -0.281 3.840 4.120 0.001 0.000 0.249 13 V C 1.975 177.929 176.094 -0.233 0.000 1.059 13 V CA 2.051 64.211 62.300 -0.233 0.000 1.051 13 V CB -1.045 30.544 31.823 -0.389 0.000 0.658 13 V HN 0.502 nan 8.190 nan 0.000 0.455 14 F N 0.414 120.397 119.950 0.056 0.000 2.293 14 F HA 0.048 4.575 4.527 0.001 0.000 0.297 14 F C 2.412 178.265 175.800 0.088 0.000 1.089 14 F CA 0.944 58.990 58.000 0.077 0.000 1.377 14 F CB -0.551 38.499 39.000 0.083 0.000 1.051 14 F HN 0.088 nan 8.300 nan 0.000 0.511 15 A N -0.084 122.869 122.820 0.222 0.000 1.929 15 A HA -0.069 4.252 4.320 0.001 0.000 0.216 15 A C 2.277 179.863 177.584 0.004 0.000 1.176 15 A CA 1.435 53.521 52.037 0.083 0.000 0.628 15 A CB -1.047 17.909 19.000 -0.073 0.000 0.816 15 A HN 0.163 nan 8.150 nan 0.000 0.444 16 V N 0.193 120.112 119.914 0.009 0.000 2.295 16 V HA -0.246 3.875 4.120 0.001 0.000 0.246 16 V C 2.537 178.653 176.094 0.037 0.000 1.049 16 V CA 1.888 64.193 62.300 0.008 0.000 1.024 16 V CB -0.751 31.068 31.823 -0.006 0.000 0.648 16 V HN 0.573 nan 8.190 nan 0.000 0.447 17 L N 0.028 121.289 121.223 0.064 0.000 2.083 17 L HA -0.180 4.161 4.340 0.001 0.000 0.209 17 L C 2.711 179.665 176.870 0.139 0.000 1.083 17 L CA 1.470 56.374 54.840 0.107 0.000 0.752 17 L CB -0.767 41.381 42.059 0.149 0.000 0.899 17 L HN 0.379 nan 8.230 nan 0.000 0.433 18 A N -0.158 122.750 122.820 0.148 0.000 1.877 18 A HA -0.240 4.081 4.320 0.001 0.000 0.216 18 A C 2.302 179.949 177.584 0.105 0.000 1.186 18 A CA 1.771 53.899 52.037 0.152 0.000 0.620 18 A CB -0.451 18.656 19.000 0.179 0.000 0.822 18 A HN 0.328 nan 8.150 nan 0.000 0.443 19 M N -0.597 119.035 119.600 0.053 0.000 2.117 19 M HA -0.153 4.327 4.480 0.001 0.000 0.262 19 M C 2.543 178.868 176.300 0.042 0.000 1.065 19 M CA 1.443 56.760 55.300 0.028 0.000 1.114 19 M CB -0.418 32.179 32.600 -0.005 0.000 1.361 19 M HN 0.494 nan 8.290 nan 0.000 0.408 20 A N 0.523 123.371 122.820 0.047 0.000 1.877 20 A HA -0.175 4.146 4.320 0.001 0.000 0.216 20 A C 2.254 179.871 177.584 0.054 0.000 1.186 20 A CA 2.318 54.377 52.037 0.035 0.000 0.620 20 A CB -1.340 17.680 19.000 0.034 0.000 0.822 20 A HN 0.596 nan 8.150 nan 0.000 0.443 21 T N -1.223 113.411 114.554 0.133 0.000 2.708 21 T HA -0.029 4.322 4.350 0.001 0.000 0.266 21 T C 2.044 176.867 174.700 0.205 0.000 1.037 21 T CA 1.814 64.063 62.100 0.249 0.000 1.146 21 T CB -0.843 68.196 68.868 0.285 0.000 0.865 21 T HN 0.615 nan 8.240 nan 0.000 0.435 22 A N 1.790 124.696 122.820 0.144 0.000 1.908 22 A HA -0.099 4.222 4.320 0.001 0.000 0.218 22 A C 2.636 180.292 177.584 0.119 0.000 1.181 22 A CA 2.291 54.408 52.037 0.134 0.000 0.627 22 A CB -1.531 17.551 19.000 0.136 0.000 0.818 22 A HN 0.565 nan 8.150 nan 0.000 0.445 23 T N 0.090 114.696 114.554 0.087 0.000 2.737 23 T HA -0.043 4.308 4.350 0.001 0.000 0.265 23 T C 1.849 176.548 174.700 -0.001 0.000 1.038 23 T CA 1.460 63.606 62.100 0.076 0.000 1.144 23 T CB -0.368 68.541 68.868 0.069 0.000 0.866 23 T HN 0.399 nan 8.240 nan 0.000 0.434 24 I N 0.072 120.582 120.570 -0.100 0.000 2.113 24 I HA -0.116 4.055 4.170 0.001 0.000 0.238 24 I C 2.028 177.942 176.117 -0.339 0.000 1.070 24 I CA 1.600 62.724 61.300 -0.293 0.000 1.332 24 I CB -0.346 37.337 38.000 -0.529 0.000 1.044 24 I HN 0.168 nan 8.210 nan 0.000 0.402 25 F N 0.678 120.549 119.950 -0.132 0.000 2.206 25 F HA -0.187 4.341 4.527 0.001 0.000 0.298 25 F C 2.922 178.637 175.800 -0.141 0.000 1.090 25 F CA 1.324 59.197 58.000 -0.212 0.000 1.323 25 F CB -0.669 38.019 39.000 -0.520 0.000 1.028 25 F HN 0.114 nan 8.300 nan 0.000 0.492 26 S N -0.077 115.668 115.700 0.075 0.000 2.383 26 S HA -0.082 4.389 4.470 0.001 0.000 0.227 26 S C 2.348 176.968 174.600 0.032 0.000 1.026 26 S CA 1.085 59.332 58.200 0.080 0.000 0.981 26 S CB -1.336 61.944 63.200 0.133 0.000 0.818 26 S HN 0.336 nan 8.310 nan 0.000 0.472 27 G N 1.741 110.542 108.800 0.002 0.000 2.408 27 G HA2 -0.006 3.954 3.960 0.001 0.000 0.217 27 G HA3 -0.006 3.954 3.960 0.001 0.000 0.217 27 G C 1.419 176.291 174.900 -0.047 0.000 1.150 27 G CA 0.843 45.926 45.100 -0.028 0.000 0.776 27 G HN 0.564 nan 8.290 nan 0.000 0.542 28 I N 1.262 121.793 120.570 -0.064 0.000 2.226 28 I HA -0.080 4.091 4.170 0.001 0.000 0.245 28 I C 3.091 179.185 176.117 -0.038 0.000 1.100 28 I CA 0.979 62.242 61.300 -0.060 0.000 1.374 28 I CB -0.469 37.486 38.000 -0.075 0.000 1.057 28 I HN 0.235 nan 8.210 nan 0.000 0.413 29 G N -0.034 108.753 108.800 -0.022 0.000 2.446 29 G HA2 -0.253 3.708 3.960 0.001 0.000 0.217 29 G HA3 -0.253 3.708 3.960 0.001 0.000 0.217 29 G C 1.782 176.677 174.900 -0.009 0.000 1.168 29 G CA 1.098 46.190 45.100 -0.013 0.000 0.771 29 G HN 0.341 nan 8.290 nan 0.000 0.551 30 S N 0.842 116.534 115.700 -0.014 0.000 2.355 30 S HA 0.033 4.504 4.470 0.001 0.000 0.222 30 S C 2.829 177.408 174.600 -0.034 0.000 1.031 30 S CA 1.195 59.377 58.200 -0.030 0.000 0.993 30 S CB -0.432 62.738 63.200 -0.051 0.000 0.859 30 S HN 0.595 nan 8.310 nan 0.000 0.453 31 A N 1.715 124.512 122.820 -0.038 0.000 1.908 31 A HA -0.179 4.142 4.320 0.001 0.000 0.218 31 A C 2.048 179.616 177.584 -0.027 0.000 1.181 31 A CA 1.627 53.642 52.037 -0.037 0.000 0.627 31 A CB -0.444 18.531 19.000 -0.042 0.000 0.818 31 A HN 0.450 nan 8.150 nan 0.000 0.445 32 K N -1.101 119.284 120.400 -0.024 0.000 2.057 32 K HA -0.061 4.260 4.320 0.001 0.000 0.206 32 K C 2.195 178.790 176.600 -0.008 0.000 1.050 32 K CA 1.040 57.317 56.287 -0.016 0.000 0.935 32 K CB -0.406 32.082 32.500 -0.020 0.000 0.715 32 K HN 0.465 nan 8.250 nan 0.000 0.439 33 G N 0.833 109.630 108.800 -0.006 0.000 2.404 33 G HA2 -0.180 3.781 3.960 0.001 0.000 0.215 33 G HA3 -0.180 3.781 3.960 0.001 0.000 0.215 33 G C 1.571 176.468 174.900 -0.005 0.000 1.174 33 G CA 0.479 45.581 45.100 0.002 0.000 0.780 33 G HN 0.071 nan 8.290 nan 0.000 0.537 34 V N 1.555 121.459 119.914 -0.016 0.000 2.427 34 V HA -0.040 4.081 4.120 0.001 0.000 0.248 34 V C 3.107 179.192 176.094 -0.015 0.000 1.051 34 V CA 1.915 64.201 62.300 -0.023 0.000 1.048 34 V CB -0.895 30.905 31.823 -0.037 0.000 0.666 34 V HN 0.430 nan 8.190 nan 0.000 0.456 35 G N -0.642 108.150 108.800 -0.013 0.000 2.433 35 G HA2 -0.344 3.617 3.960 0.001 0.000 0.216 35 G HA3 -0.344 3.617 3.960 0.001 0.000 0.216 35 G C 1.654 176.554 174.900 -0.001 0.000 1.186 35 G CA 1.212 46.307 45.100 -0.008 0.000 0.779 35 G HN 0.442 nan 8.290 nan 0.000 0.543 36 M N 0.645 120.246 119.600 0.001 0.000 2.108 36 M HA -0.105 4.376 4.480 0.001 0.000 0.261 36 M C 2.527 178.833 176.300 0.009 0.000 1.066 36 M CA 2.169 57.473 55.300 0.007 0.000 1.107 36 M CB -0.398 32.208 32.600 0.010 0.000 1.356 36 M HN 0.216 nan 8.290 nan 0.000 0.406 37 T N 0.080 114.638 114.554 0.006 0.000 2.821 37 T HA -0.051 4.300 4.350 0.001 0.000 0.267 37 T C 1.666 176.369 174.700 0.006 0.000 1.046 37 T CA 1.375 63.479 62.100 0.006 0.000 1.139 37 T CB -0.855 68.013 68.868 0.001 0.000 0.871 37 T HN 0.699 nan 8.240 nan 0.000 0.454 38 G N 1.294 110.096 108.800 0.004 0.000 2.422 38 G HA2 -0.179 3.781 3.960 0.001 0.000 0.218 38 G HA3 -0.179 3.781 3.960 0.001 0.000 0.218 38 G C 1.448 176.360 174.900 0.021 0.000 1.146 38 G CA 0.578 45.685 45.100 0.012 0.000 0.769 38 G HN 0.507 nan 8.290 nan 0.000 0.547 39 E N 0.471 120.681 120.200 0.015 0.000 2.077 39 E HA -0.039 4.312 4.350 0.001 0.000 0.193 39 E C 2.921 179.533 176.600 0.020 0.000 0.989 39 E CA 0.815 57.225 56.400 0.017 0.000 0.800 39 E CB -0.166 29.541 29.700 0.012 0.000 0.746 39 E HN 0.415 nan 8.360 nan 0.000 0.452 40 A N 1.377 124.209 122.820 0.019 0.000 1.898 40 A HA -0.057 4.264 4.320 0.001 0.000 0.216 40 A C 2.369 179.970 177.584 0.028 0.000 1.181 40 A CA 1.536 53.586 52.037 0.022 0.000 0.620 40 A CB -0.545 18.467 19.000 0.020 0.000 0.819 40 A HN 0.285 nan 8.150 nan 0.000 0.442 41 A N -0.104 122.734 122.820 0.029 0.000 1.930 41 A HA 0.192 4.513 4.320 0.001 0.000 0.217 41 A C 2.482 180.104 177.584 0.063 0.000 1.175 41 A CA 1.947 54.009 52.037 0.041 0.000 0.627 41 A CB -0.945 18.074 19.000 0.031 0.000 0.815 41 A HN 1.002 nan 8.150 nan 0.000 0.443 42 A N -0.041 122.812 122.820 0.056 0.000 1.902 42 A HA 0.152 4.473 4.320 0.001 0.000 0.217 42 A C 2.505 180.113 177.584 0.040 0.000 1.181 42 A CA 2.087 54.156 52.037 0.053 0.000 0.623 42 A CB -1.019 18.004 19.000 0.039 0.000 0.818 42 A HN 1.048 nan 8.150 nan 0.000 0.443 43 A N -0.499 122.340 122.820 0.032 0.000 1.902 43 A HA -0.045 4.276 4.320 0.001 0.000 0.217 43 A C 2.134 179.735 177.584 0.029 0.000 1.181 43 A CA 1.746 53.798 52.037 0.025 0.000 0.623 43 A CB -0.613 18.400 19.000 0.021 0.000 0.818 43 A HN 0.755 nan 8.150 nan 0.000 0.443 44 L N -0.268 120.976 121.223 0.035 0.000 2.083 44 L HA -0.093 4.248 4.340 0.001 0.000 0.209 44 L C 2.302 179.198 176.870 0.044 0.000 1.083 44 L CA 2.742 57.605 54.840 0.039 0.000 0.752 44 L CB -0.991 41.094 42.059 0.042 0.000 0.899 44 L HN 0.329 nan 8.230 nan 0.000 0.433 45 T N -1.071 113.517 114.554 0.056 0.000 2.962 45 T HA -0.145 4.206 4.350 0.001 0.000 0.270 45 T C 1.721 176.437 174.700 0.028 0.000 1.088 45 T CA 1.509 63.644 62.100 0.058 0.000 1.127 45 T CB -0.627 68.291 68.868 0.084 0.000 0.883 45 T HN 0.704 nan 8.240 nan 0.000 0.493 46 T N 0.338 114.905 114.554 0.022 0.000 2.929 46 T HA -0.072 4.279 4.350 0.001 0.000 0.271 46 T C 2.052 176.757 174.700 0.010 0.000 1.085 46 T CA 1.438 63.545 62.100 0.011 0.000 1.125 46 T CB -0.271 68.603 68.868 0.010 0.000 0.874 46 T HN 0.514 nan 8.240 nan 0.000 0.494 47 S N -0.193 115.516 115.700 0.016 0.000 2.670 47 S HA 0.259 4.730 4.470 0.001 0.000 0.241 47 S C 0.832 175.443 174.600 0.017 0.000 1.077 47 S CA -0.669 57.539 58.200 0.014 0.000 0.899 47 S CB 0.047 63.255 63.200 0.015 0.000 0.835 47 S HN 0.500 nan 8.310 nan 0.000 0.481 48 Q N 1.908 121.723 119.800 0.026 0.000 2.943 48 Q HA 0.366 4.707 4.340 0.001 0.000 0.327 48 Q C -2.326 173.701 176.000 0.045 0.000 0.937 48 Q CA -1.884 53.938 55.803 0.031 0.000 0.914 48 Q CB 1.805 30.562 28.738 0.033 0.000 1.339 48 Q HN 0.358 nan 8.270 nan 0.000 0.417 49 P HA -0.202 nan 4.420 nan 0.000 0.226 49 P C 0.885 178.229 177.300 0.073 0.000 1.153 49 P CA 1.041 64.167 63.100 0.044 0.000 0.777 49 P CB 0.371 32.068 31.700 -0.006 0.000 0.794 50 E N 1.496 121.730 120.200 0.056 0.000 2.409 50 E HA -0.155 4.196 4.350 0.001 0.000 0.198 50 E C 0.948 177.599 176.600 0.085 0.000 1.024 50 E CA 0.923 57.361 56.400 0.063 0.000 0.861 50 E CB -0.497 29.225 29.700 0.036 0.000 0.788 50 E HN 0.267 nan 8.360 nan 0.000 0.521 51 K N 0.036 120.492 120.400 0.093 0.000 2.446 51 K HA 0.113 4.434 4.320 0.001 0.000 0.203 51 K C 1.021 177.682 176.600 0.101 0.000 1.027 51 K CA -0.315 56.017 56.287 0.076 0.000 1.166 51 K CB -0.172 32.359 32.500 0.052 0.000 0.869 51 K HN -0.001 nan 8.250 nan 0.000 0.504 52 F N 1.380 121.327 119.950 -0.004 0.000 2.095 52 F HA -0.175 4.350 4.527 -0.003 0.000 0.298 52 F C 2.024 177.819 175.800 -0.008 0.000 1.104 52 F CA 2.037 60.033 58.000 -0.006 0.000 1.232 52 F CB -0.674 38.321 39.000 -0.008 0.000 0.987 52 F HN 0.084 nan 8.300 nan 0.000 0.475 53 G N -0.282 108.427 108.800 -0.152 0.000 2.446 53 G HA2 -0.257 3.704 3.960 0.001 0.000 0.217 53 G HA3 -0.257 3.704 3.960 0.001 0.000 0.217 53 G C 1.530 176.291 174.900 -0.231 0.000 1.168 53 G CA 0.812 45.761 45.100 -0.253 0.000 0.771 53 G HN 0.400 nan 8.290 nan 0.000 0.551 54 Q N 0.265 119.988 119.800 -0.128 0.000 2.119 54 Q HA 0.022 4.362 4.340 0.001 0.000 0.201 54 Q C 3.019 178.954 176.000 -0.109 0.000 0.972 54 Q CA 1.260 57.007 55.803 -0.094 0.000 0.847 54 Q CB -0.458 28.253 28.738 -0.045 0.000 0.903 54 Q HN 0.465 nan 8.270 nan 0.000 0.433 55 A N 0.869 123.616 122.820 -0.121 0.000 1.933 55 A HA -0.162 4.159 4.320 0.001 0.000 0.218 55 A C 2.112 179.597 177.584 -0.165 0.000 1.175 55 A CA 1.109 53.085 52.037 -0.102 0.000 0.628 55 A CB -0.569 18.403 19.000 -0.047 0.000 0.814 55 A HN 0.307 nan 8.150 nan 0.000 0.444 56 L N -0.096 120.933 121.223 -0.324 0.000 2.046 56 L HA -0.084 4.257 4.340 0.001 0.000 0.208 56 L C 2.219 178.969 176.870 -0.199 0.000 1.077 56 L CA 1.577 56.215 54.840 -0.336 0.000 0.747 56 L CB -0.425 41.275 42.059 -0.598 0.000 0.896 56 L HN 0.438 nan 8.230 nan 0.000 0.432 57 I N -1.207 119.260 120.570 -0.173 0.000 2.163 57 I HA -0.350 3.821 4.170 0.001 0.000 0.243 57 I C 2.353 178.421 176.117 -0.081 0.000 1.085 57 I CA 1.384 62.616 61.300 -0.113 0.000 1.347 57 I CB -0.328 37.615 38.000 -0.095 0.000 1.044 57 I HN 0.233 nan 8.210 nan 0.000 0.408 58 L N -0.034 121.148 121.223 -0.069 0.000 2.046 58 L HA -0.268 4.073 4.340 0.001 0.000 0.208 58 L C 2.683 179.530 176.870 -0.038 0.000 1.077 58 L CA 1.417 56.235 54.840 -0.038 0.000 0.747 58 L CB -0.557 41.490 42.059 -0.020 0.000 0.896 58 L HN 0.356 nan 8.230 nan 0.000 0.432 59 Q N 0.144 119.911 119.800 -0.056 0.000 2.170 59 Q HA -0.199 4.142 4.340 0.001 0.000 0.203 59 Q C 2.271 178.239 176.000 -0.053 0.000 0.976 59 Q CA 1.288 57.062 55.803 -0.049 0.000 0.858 59 Q CB 0.020 28.725 28.738 -0.056 0.000 0.907 59 Q HN 0.548 nan 8.270 nan 0.000 0.433 60 L N 0.095 121.277 121.223 -0.069 0.000 2.313 60 L HA -0.153 4.188 4.340 0.001 0.000 0.214 60 L C 2.020 178.848 176.870 -0.069 0.000 1.119 60 L CA -0.067 54.729 54.840 -0.075 0.000 0.809 60 L CB -0.225 41.782 42.059 -0.086 0.000 0.933 60 L HN 0.251 nan 8.230 nan 0.000 0.449 61 L N 0.582 121.775 121.223 -0.050 0.000 2.013 61 L HA -0.144 4.197 4.340 0.001 0.000 0.212 61 L C -0.347 176.503 176.870 -0.034 0.000 1.073 61 L CA 2.208 57.026 54.840 -0.036 0.000 0.753 61 L CB -2.139 39.914 42.059 -0.010 0.000 0.890 61 L HN 0.193 nan 8.230 nan 0.000 0.432 62 P HA 0.019 nan 4.420 nan 0.000 0.242 62 P C 1.304 178.573 177.300 -0.052 0.000 1.197 62 P CA 0.881 63.972 63.100 -0.016 0.000 0.765 62 P CB -0.229 31.471 31.700 -0.001 0.000 0.936 63 G N -0.221 108.529 108.800 -0.084 0.000 2.777 63 G HA2 -0.118 3.843 3.960 0.001 0.000 0.211 63 G HA3 -0.118 3.843 3.960 0.001 0.000 0.211 63 G C 1.334 176.120 174.900 -0.190 0.000 1.149 63 G CA 0.772 45.802 45.100 -0.116 0.000 0.785 63 G HN 0.325 nan 8.290 nan 0.000 0.536 64 T N -1.278 113.124 114.554 -0.254 0.000 2.904 64 T HA -0.079 4.272 4.350 0.001 0.000 0.267 64 T C 2.181 176.466 174.700 -0.692 0.000 1.059 64 T CA 1.260 63.045 62.100 -0.525 0.000 1.137 64 T CB -0.131 68.383 68.868 -0.589 0.000 0.879 64 T HN 0.222 nan 8.240 nan 0.000 0.467 65 Q N 1.553 121.166 119.800 -0.311 0.000 2.077 65 Q HA 0.062 4.403 4.340 0.001 0.000 0.206 65 Q C 2.668 178.649 176.000 -0.033 0.000 0.989 65 Q CA 2.094 57.855 55.803 -0.071 0.000 0.853 65 Q CB -1.130 27.642 28.738 0.056 0.000 0.907 65 Q HN 0.696 nan 8.270 nan 0.000 0.418 66 G N -0.246 108.514 108.800 -0.066 0.000 2.432 66 G HA2 -0.187 3.774 3.960 0.001 0.000 0.219 66 G HA3 -0.187 3.774 3.960 0.001 0.000 0.219 66 G C 1.268 176.171 174.900 0.006 0.000 1.135 66 G CA 0.608 45.700 45.100 -0.014 0.000 0.767 66 G HN 0.248 nan 8.290 nan 0.000 0.550 67 L N -1.019 120.132 121.223 -0.120 0.000 2.056 67 L HA -0.031 4.310 4.340 0.001 0.000 0.207 67 L C 2.657 179.576 176.870 0.082 0.000 1.078 67 L CA 0.886 55.676 54.840 -0.082 0.000 0.749 67 L CB -0.559 41.358 42.059 -0.236 0.000 0.901 67 L HN 0.263 nan 8.230 nan 0.000 0.433 68 Y N 0.066 120.369 120.300 0.005 0.000 2.128 68 Y HA -0.235 4.316 4.550 0.002 0.000 0.284 68 Y C 2.664 178.736 175.900 0.287 0.000 1.154 68 Y CA 0.550 58.648 58.100 -0.003 0.000 1.149 68 Y CB -0.725 37.694 38.460 -0.069 0.000 0.976 68 Y HN 0.211 nan 8.280 nan 0.000 0.505 69 G N -0.203 108.830 108.800 0.389 0.000 2.418 69 G HA2 -0.317 3.644 3.960 0.001 0.000 0.217 69 G HA3 -0.317 3.644 3.960 0.001 0.000 0.217 69 G C 1.462 176.539 174.900 0.296 0.000 1.158 69 G CA 0.817 46.106 45.100 0.315 0.000 0.771 69 G HN 0.436 nan 8.290 nan 0.000 0.545 70 F N 1.298 121.334 119.950 0.143 0.000 2.126 70 F HA -0.109 4.419 4.527 0.002 0.000 0.299 70 F C 2.662 178.581 175.800 0.198 0.000 1.096 70 F CA 1.499 59.569 58.000 0.117 0.000 1.255 70 F CB -0.231 38.792 39.000 0.040 0.000 0.997 70 F HN 0.008 nan 8.300 nan 0.000 0.479 71 V N 0.684 120.804 119.914 0.343 0.000 2.343 71 V HA -0.316 3.804 4.120 0.001 0.000 0.247 71 V C 2.470 178.759 176.094 0.325 0.000 1.051 71 V CA 1.573 64.084 62.300 0.351 0.000 1.036 71 V CB -0.663 31.472 31.823 0.520 0.000 0.654 71 V HN 0.323 nan 8.190 nan 0.000 0.451 72 I N 0.651 121.438 120.570 0.362 0.000 2.179 72 I HA -0.229 3.942 4.170 0.001 0.000 0.242 72 I C 2.727 178.903 176.117 0.099 0.000 1.088 72 I CA 1.996 63.428 61.300 0.220 0.000 1.357 72 I CB -1.666 36.474 38.000 0.233 0.000 1.051 72 I HN 0.315 nan 8.210 nan 0.000 0.409 73 A N 0.290 123.148 122.820 0.063 0.000 1.908 73 A HA -0.273 4.048 4.320 0.001 0.000 0.218 73 A C 2.304 179.861 177.584 -0.045 0.000 1.181 73 A CA 1.569 53.596 52.037 -0.017 0.000 0.627 73 A CB -1.092 17.874 19.000 -0.057 0.000 0.818 73 A HN 0.381 nan 8.150 nan 0.000 0.445 74 F N 0.081 119.881 119.950 -0.251 0.000 2.259 74 F HA -0.012 4.516 4.527 0.002 0.000 0.298 74 F C 1.832 177.621 175.800 -0.017 0.000 1.088 74 F CA 1.217 59.104 58.000 -0.189 0.000 1.358 74 F CB -0.155 38.650 39.000 -0.326 0.000 1.040 74 F HN 0.126 nan 8.300 nan 0.000 0.505 75 L N -0.337 120.907 121.223 0.036 0.000 2.093 75 L HA -0.213 4.128 4.340 0.001 0.000 0.208 75 L C 2.328 179.108 176.870 -0.150 0.000 1.085 75 L CA 1.166 55.969 54.840 -0.062 0.000 0.755 75 L CB -0.545 41.474 42.059 -0.066 0.000 0.904 75 L HN 0.130 nan 8.230 nan 0.000 0.435 76 I N -1.262 119.220 120.570 -0.145 0.000 2.179 76 I HA -0.327 3.844 4.170 0.001 0.000 0.242 76 I C 2.427 178.324 176.117 -0.367 0.000 1.088 76 I CA 1.288 62.398 61.300 -0.316 0.000 1.357 76 I CB -0.353 37.462 38.000 -0.307 0.000 1.051 76 I HN 0.129 nan 8.210 nan 0.000 0.409 77 F N 2.330 122.034 119.950 -0.409 0.000 2.091 77 F HA -0.259 4.269 4.527 0.002 0.000 0.299 77 F C 2.238 177.785 175.800 -0.422 0.000 1.103 77 F CA 2.072 59.823 58.000 -0.414 0.000 1.228 77 F CB -0.342 38.390 39.000 -0.447 0.000 0.984 77 F HN 0.080 nan 8.300 nan 0.000 0.477 78 I N -2.388 117.879 120.570 -0.504 0.000 3.111 78 I HA -0.035 4.136 4.170 0.001 0.000 0.272 78 I C 1.012 176.932 176.117 -0.328 0.000 1.268 78 I CA 1.033 62.048 61.300 -0.474 0.000 1.467 78 I CB -0.584 37.188 38.000 -0.379 0.000 1.087 78 I HN 0.067 nan 8.210 nan 0.000 0.467 79 N N 0.989 119.512 118.700 -0.294 0.000 2.238 79 N HA 0.231 4.972 4.740 0.001 0.000 0.222 79 N C 0.451 175.848 175.510 -0.189 0.000 1.133 79 N CA -0.166 52.788 53.050 -0.161 0.000 0.854 79 N CB 0.739 39.223 38.487 -0.005 0.000 1.041 79 N HN 0.209 nan 8.380 nan 0.000 0.510 80 L N 0.282 121.303 121.223 -0.337 0.000 2.506 80 L HA 0.480 4.821 4.340 0.001 0.000 0.199 80 L C 1.089 177.853 176.870 -0.178 0.000 1.178 80 L CA 0.483 55.137 54.840 -0.310 0.000 0.868 80 L CB -0.158 41.660 42.059 -0.400 0.000 1.451 80 L HN 0.244 nan 8.230 nan 0.000 0.526 81 G N -2.192 106.522 108.800 -0.144 0.000 2.368 81 G HA2 0.244 4.205 3.960 0.001 0.000 0.301 81 G HA3 0.244 4.205 3.960 0.001 0.000 0.301 81 G C -0.027 174.836 174.900 -0.061 0.000 1.640 81 G CA 0.018 45.063 45.100 -0.093 0.000 0.941 81 G HN 0.569 nan 8.290 nan 0.000 0.695 82 S N 0.135 115.802 115.700 -0.055 0.000 2.453 82 S HA -0.042 4.429 4.470 0.001 0.000 0.231 82 S C 1.523 176.107 174.600 -0.027 0.000 1.005 82 S CA 1.638 59.814 58.200 -0.040 0.000 0.949 82 S CB -0.052 63.125 63.200 -0.038 0.000 0.774 82 S HN 0.844 nan 8.310 nan 0.000 0.510 83 D N 0.690 121.077 120.400 -0.022 0.000 2.336 83 D HA 0.060 4.701 4.640 0.001 0.000 0.229 83 D C 0.484 176.783 176.300 -0.001 0.000 1.061 83 D CA -0.132 53.859 54.000 -0.015 0.000 0.875 83 D CB -0.554 40.237 40.800 -0.015 0.000 0.904 83 D HN 0.351 nan 8.370 nan 0.000 0.525 84 M N 1.859 121.466 119.600 0.012 0.000 2.269 84 M HA 0.022 4.503 4.480 0.001 0.000 0.350 84 M C 0.220 176.547 176.300 0.044 0.000 1.429 84 M CA -0.148 55.180 55.300 0.046 0.000 1.063 84 M CB 0.513 33.162 32.600 0.082 0.000 1.841 84 M HN 0.077 nan 8.290 nan 0.000 0.455 85 S N 3.545 119.270 115.700 0.040 0.000 2.600 85 S HA 0.146 4.617 4.470 0.001 0.000 0.265 85 S C 0.973 175.615 174.600 0.071 0.000 1.325 85 S CA -1.027 57.193 58.200 0.034 0.000 1.002 85 S CB 1.171 64.376 63.200 0.009 0.000 0.921 85 S HN 0.633 nan 8.310 nan 0.000 0.554 86 V N 2.134 122.091 119.914 0.072 0.000 2.407 86 V HA -0.144 3.976 4.120 0.001 0.000 0.248 86 V C 2.523 178.616 176.094 -0.002 0.000 1.055 86 V CA 1.772 64.135 62.300 0.104 0.000 1.049 86 V CB -0.921 30.960 31.823 0.098 0.000 0.662 86 V HN 0.803 nan 8.190 nan 0.000 0.455 87 V N -0.257 119.640 119.914 -0.029 0.000 2.287 87 V HA -0.388 3.733 4.120 0.001 0.000 0.248 87 V C 2.430 178.483 176.094 -0.069 0.000 1.053 87 V CA 2.624 64.885 62.300 -0.066 0.000 1.027 87 V CB -0.652 31.136 31.823 -0.060 0.000 0.646 87 V HN 0.641 nan 8.190 nan 0.000 0.447 88 Q N -0.120 119.656 119.800 -0.039 0.000 2.084 88 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 88 Q C 2.238 178.258 176.000 0.034 0.000 0.978 88 Q CA 1.928 57.688 55.803 -0.072 0.000 0.844 88 Q CB -0.506 28.219 28.738 -0.022 0.000 0.898 88 Q HN 0.646 nan 8.270 nan 0.000 0.426 89 G N 1.031 109.938 108.800 0.179 0.000 2.446 89 G HA2 -0.248 3.713 3.960 0.001 0.000 0.217 89 G HA3 -0.248 3.713 3.960 0.001 0.000 0.217 89 G C 1.357 176.397 174.900 0.232 0.000 1.168 89 G CA 0.886 46.185 45.100 0.332 0.000 0.771 89 G HN 0.336 nan 8.290 nan 0.000 0.551 90 L N 0.411 121.630 121.223 -0.008 0.000 2.141 90 L HA -0.054 4.286 4.340 0.001 0.000 0.209 90 L C 2.686 179.524 176.870 -0.053 0.000 1.094 90 L CA 0.642 55.403 54.840 -0.132 0.000 0.763 90 L CB -0.386 41.502 42.059 -0.285 0.000 0.908 90 L HN 0.121 nan 8.230 nan 0.000 0.437 91 N N 0.091 118.738 118.700 -0.088 0.000 2.120 91 N HA -0.163 4.578 4.740 0.001 0.000 0.188 91 N C 1.808 177.248 175.510 -0.116 0.000 1.024 91 N CA 1.450 54.412 53.050 -0.148 0.000 0.852 91 N CB -0.380 37.947 38.487 -0.266 0.000 1.003 91 N HN 0.256 nan 8.380 nan 0.000 0.424 92 F N 0.505 120.457 119.950 0.004 0.000 2.134 92 F HA -0.126 4.402 4.527 0.001 0.000 0.299 92 F C 2.184 178.011 175.800 0.045 0.000 1.097 92 F CA 0.261 58.271 58.000 0.017 0.000 1.264 92 F CB -0.230 38.787 39.000 0.027 0.000 1.001 92 F HN 0.018 nan 8.300 nan 0.000 0.479 93 L N 0.572 121.947 121.223 0.253 0.000 2.017 93 L HA -0.085 4.255 4.340 0.001 0.000 0.208 93 L C 2.464 179.420 176.870 0.144 0.000 1.073 93 L CA 2.213 57.172 54.840 0.198 0.000 0.745 93 L CB -1.474 40.699 42.059 0.190 0.000 0.894 93 L HN 0.103 nan 8.230 nan 0.000 0.432 94 G N -1.192 107.658 108.800 0.085 0.000 2.442 94 G HA2 -0.266 3.695 3.960 0.001 0.000 0.219 94 G HA3 -0.266 3.695 3.960 0.001 0.000 0.219 94 G C 1.593 176.538 174.900 0.076 0.000 1.141 94 G CA 0.825 45.962 45.100 0.061 0.000 0.763 94 G HN 0.654 nan 8.290 nan 0.000 0.554 95 A N 1.167 124.032 122.820 0.075 0.000 1.972 95 A HA -0.003 4.317 4.320 0.001 0.000 0.219 95 A C 2.688 180.340 177.584 0.114 0.000 1.169 95 A CA 2.386 54.469 52.037 0.077 0.000 0.635 95 A CB -0.570 18.475 19.000 0.074 0.000 0.810 95 A HN 0.753 nan 8.150 nan 0.000 0.446 96 S N -0.254 115.534 115.700 0.147 0.000 2.461 96 S HA 0.023 4.494 4.470 0.001 0.000 0.228 96 S C 1.783 176.480 174.600 0.162 0.000 1.005 96 S CA 0.958 59.250 58.200 0.154 0.000 0.942 96 S CB -0.617 62.681 63.200 0.164 0.000 0.776 96 S HN 0.469 nan 8.310 nan 0.000 0.514 97 L N 1.294 122.627 121.223 0.183 0.000 2.017 97 L HA 0.028 4.369 4.340 0.001 0.000 0.208 97 L C -0.528 176.507 176.870 0.275 0.000 1.073 97 L CA 1.132 56.132 54.840 0.266 0.000 0.745 97 L CB -1.931 40.282 42.059 0.256 0.000 0.894 97 L HN 0.253 nan 8.230 nan 0.000 0.432 98 P HA -0.211 nan 4.420 nan 0.000 0.214 98 P C 1.781 179.206 177.300 0.207 0.000 1.163 98 P CA 1.372 64.586 63.100 0.189 0.000 0.883 98 P CB 0.043 31.823 31.700 0.132 0.000 0.788 99 I N -0.519 120.167 120.570 0.194 0.000 2.315 99 I HA -0.141 4.030 4.170 0.001 0.000 0.248 99 I C 2.021 178.246 176.117 0.180 0.000 1.117 99 I CA 0.951 62.388 61.300 0.229 0.000 1.404 99 I CB -1.303 36.872 38.000 0.291 0.000 1.071 99 I HN -0.175 nan 8.210 nan 0.000 0.419 100 A N 0.041 122.916 122.820 0.093 0.000 1.865 100 A HA -0.236 4.085 4.320 0.001 0.000 0.217 100 A C 2.159 179.604 177.584 -0.233 0.000 1.191 100 A CA 2.318 54.289 52.037 -0.111 0.000 0.623 100 A CB -1.243 17.552 19.000 -0.341 0.000 0.826 100 A HN 0.445 nan 8.150 nan 0.000 0.444 101 F N -0.030 120.022 119.950 0.170 0.000 2.446 101 F HA -0.009 4.519 4.527 0.001 0.000 0.292 101 F C 2.843 178.836 175.800 0.322 0.000 1.096 101 F CA 1.270 59.401 58.000 0.218 0.000 1.438 101 F CB -0.391 38.693 39.000 0.140 0.000 1.107 101 F HN 0.337 nan 8.300 nan 0.000 0.546 102 T N -2.293 112.486 114.554 0.375 0.000 2.867 102 T HA -0.043 4.307 4.350 0.001 0.000 0.268 102 T C 2.327 177.210 174.700 0.305 0.000 1.057 102 T CA 1.178 63.476 62.100 0.330 0.000 1.136 102 T CB -1.084 67.948 68.868 0.273 0.000 0.874 102 T HN 0.267 nan 8.240 nan 0.000 0.466 103 G N 1.765 110.719 108.800 0.256 0.000 2.421 103 G HA2 -0.088 3.873 3.960 0.001 0.000 0.216 103 G HA3 -0.088 3.873 3.960 0.001 0.000 0.216 103 G C 1.435 176.430 174.900 0.159 0.000 1.171 103 G CA 0.990 46.217 45.100 0.212 0.000 0.775 103 G HN 0.482 nan 8.290 nan 0.000 0.543 104 L N -0.333 120.970 121.223 0.132 0.000 1.970 104 L HA 0.081 4.422 4.340 0.001 0.000 0.212 104 L C 2.586 179.426 176.870 -0.050 0.000 1.071 104 L CA 1.848 56.693 54.840 0.007 0.000 0.751 104 L CB -0.739 41.285 42.059 -0.058 0.000 0.889 104 L HN 0.209 nan 8.230 nan 0.000 0.432 105 F N -0.308 119.738 119.950 0.160 0.000 2.206 105 F HA -0.117 4.411 4.527 0.001 0.000 0.298 105 F C 2.807 178.677 175.800 0.117 0.000 1.090 105 F CA 1.300 59.378 58.000 0.130 0.000 1.323 105 F CB -0.837 38.236 39.000 0.123 0.000 1.028 105 F HN 0.316 nan 8.300 nan 0.000 0.492 106 S N -0.230 115.652 115.700 0.304 0.000 2.406 106 S HA -0.039 4.432 4.470 0.001 0.000 0.228 106 S C 2.351 177.053 174.600 0.170 0.000 1.020 106 S CA 0.956 59.300 58.200 0.242 0.000 0.965 106 S CB -1.210 62.156 63.200 0.275 0.000 0.798 106 S HN 0.322 nan 8.310 nan 0.000 0.488 107 G N 2.041 110.921 108.800 0.133 0.000 2.421 107 G HA2 -0.073 3.887 3.960 0.001 0.000 0.216 107 G HA3 -0.073 3.887 3.960 0.001 0.000 0.216 107 G C 1.411 176.346 174.900 0.058 0.000 1.171 107 G CA 1.014 46.160 45.100 0.077 0.000 0.775 107 G HN 0.565 nan 8.290 nan 0.000 0.543 108 I N 1.332 121.934 120.570 0.053 0.000 2.202 108 I HA -0.136 4.035 4.170 0.001 0.000 0.242 108 I C 3.294 179.454 176.117 0.071 0.000 1.091 108 I CA 1.001 62.327 61.300 0.043 0.000 1.368 108 I CB -0.210 37.800 38.000 0.016 0.000 1.058 108 I HN 0.238 nan 8.210 nan 0.000 0.410 109 A N -0.051 122.834 122.820 0.108 0.000 1.902 109 A HA -0.290 4.031 4.320 0.001 0.000 0.217 109 A C 2.312 179.951 177.584 0.092 0.000 1.181 109 A CA 1.887 53.987 52.037 0.105 0.000 0.623 109 A CB -0.719 18.358 19.000 0.129 0.000 0.818 109 A HN 0.505 nan 8.150 nan 0.000 0.443 110 Q N -0.735 119.125 119.800 0.100 0.000 2.119 110 Q HA -0.087 4.254 4.340 0.001 0.000 0.201 110 Q C 2.039 178.077 176.000 0.064 0.000 0.972 110 Q CA 1.413 57.270 55.803 0.090 0.000 0.847 110 Q CB -0.499 28.295 28.738 0.093 0.000 0.903 110 Q HN 0.598 nan 8.270 nan 0.000 0.433 111 G N 0.882 109.712 108.800 0.050 0.000 2.442 111 G HA2 -0.269 3.691 3.960 0.001 0.000 0.219 111 G HA3 -0.269 3.691 3.960 0.001 0.000 0.219 111 G C 1.275 176.196 174.900 0.035 0.000 1.141 111 G CA 0.897 46.017 45.100 0.034 0.000 0.763 111 G HN 0.297 nan 8.290 nan 0.000 0.554 112 K N -0.151 120.273 120.400 0.041 0.000 2.097 112 K HA 0.008 4.329 4.320 0.001 0.000 0.205 112 K C 2.565 179.187 176.600 0.036 0.000 1.050 112 K CA 1.030 57.338 56.287 0.035 0.000 0.938 112 K CB -0.179 32.343 32.500 0.036 0.000 0.718 112 K HN 0.238 nan 8.250 nan 0.000 0.442 113 V N 1.197 121.140 119.914 0.049 0.000 2.379 113 V HA -0.199 3.922 4.120 0.001 0.000 0.245 113 V C 2.324 178.461 176.094 0.072 0.000 1.044 113 V CA 1.945 64.280 62.300 0.060 0.000 1.036 113 V CB -0.633 31.242 31.823 0.087 0.000 0.664 113 V HN 0.327 nan 8.190 nan 0.000 0.453 114 A N 0.242 123.100 122.820 0.063 0.000 1.902 114 A HA -0.097 4.224 4.320 0.001 0.000 0.217 114 A C 2.439 180.048 177.584 0.041 0.000 1.181 114 A CA 2.042 54.111 52.037 0.052 0.000 0.623 114 A CB -0.806 18.214 19.000 0.033 0.000 0.818 114 A HN 0.556 nan 8.150 nan 0.000 0.443 115 A N -0.058 122.782 122.820 0.033 0.000 1.908 115 A HA 0.117 4.438 4.320 0.001 0.000 0.218 115 A C 2.497 180.100 177.584 0.032 0.000 1.181 115 A CA 2.181 54.235 52.037 0.028 0.000 0.627 115 A CB -1.027 17.987 19.000 0.023 0.000 0.818 115 A HN 1.103 nan 8.150 nan 0.000 0.445 116 A N -0.548 122.293 122.820 0.034 0.000 1.972 116 A HA 0.120 4.441 4.320 0.001 0.000 0.219 116 A C 2.363 179.981 177.584 0.056 0.000 1.169 116 A CA 1.827 53.884 52.037 0.033 0.000 0.635 116 A CB -1.313 17.697 19.000 0.015 0.000 0.810 116 A HN 0.779 nan 8.150 nan 0.000 0.446 117 G N -0.105 108.742 108.800 0.078 0.000 2.448 117 G HA2 -0.138 3.823 3.960 0.001 0.000 0.219 117 G HA3 -0.138 3.823 3.960 0.001 0.000 0.219 117 G C 1.323 176.263 174.900 0.065 0.000 1.127 117 G CA 0.947 46.105 45.100 0.098 0.000 0.766 117 G HN 0.393 nan 8.290 nan 0.000 0.552 118 I N 0.535 121.133 120.570 0.046 0.000 2.335 118 I HA -0.125 4.046 4.170 0.001 0.000 0.251 118 I C 2.686 178.827 176.117 0.039 0.000 1.129 118 I CA 1.043 62.364 61.300 0.035 0.000 1.402 118 I CB -0.647 37.370 38.000 0.028 0.000 1.069 118 I HN 0.202 nan 8.210 nan 0.000 0.424 119 Q N 0.353 120.178 119.800 0.042 0.000 2.172 119 Q HA -0.038 4.303 4.340 0.001 0.000 0.200 119 Q C 2.355 178.385 176.000 0.050 0.000 0.964 119 Q CA 1.088 56.915 55.803 0.040 0.000 0.855 119 Q CB -0.115 28.642 28.738 0.032 0.000 0.918 119 Q HN 0.528 nan 8.270 nan 0.000 0.444 120 I N 0.203 120.812 120.570 0.066 0.000 2.179 120 I HA -0.285 3.886 4.170 0.001 0.000 0.242 120 I C 2.181 178.341 176.117 0.072 0.000 1.088 120 I CA 0.615 61.964 61.300 0.081 0.000 1.357 120 I CB -0.338 37.730 38.000 0.113 0.000 1.051 120 I HN 0.163 nan 8.210 nan 0.000 0.409 121 L N 1.317 122.574 121.223 0.058 0.000 2.042 121 L HA -0.192 4.149 4.340 0.001 0.000 0.210 121 L C 2.549 179.444 176.870 0.042 0.000 1.076 121 L CA 2.163 57.029 54.840 0.044 0.000 0.749 121 L CB -0.858 41.219 42.059 0.031 0.000 0.893 121 L HN 0.210 nan 8.230 nan 0.000 0.432 122 A N -0.929 121.916 122.820 0.041 0.000 1.877 122 A HA -0.163 4.158 4.320 0.001 0.000 0.216 122 A C 2.259 179.866 177.584 0.038 0.000 1.186 122 A CA 1.813 53.872 52.037 0.037 0.000 0.620 122 A CB -0.341 18.678 19.000 0.033 0.000 0.822 122 A HN 0.435 nan 8.150 nan 0.000 0.443 123 K N -1.045 119.381 120.400 0.044 0.000 2.244 123 K HA 0.126 4.447 4.320 0.001 0.000 0.200 123 K C -0.042 176.594 176.600 0.060 0.000 1.052 123 K CA 0.579 56.893 56.287 0.045 0.000 0.980 123 K CB 0.353 32.877 32.500 0.039 0.000 0.838 123 K HN 0.242 nan 8.250 nan 0.000 0.481 124 K N 1.418 121.866 120.400 0.080 0.000 3.029 124 K HA 0.200 4.521 4.320 0.001 0.000 0.169 124 K C -2.325 174.344 176.600 0.115 0.000 1.090 124 K CA -1.276 55.088 56.287 0.128 0.000 0.883 124 K CB 1.670 34.283 32.500 0.188 0.000 1.080 124 K HN -0.138 nan 8.250 nan 0.000 0.613 125 P HA -0.237 nan 4.420 nan 0.000 0.218 125 P C 1.074 178.370 177.300 -0.007 0.000 1.146 125 P CA 1.341 64.458 63.100 0.029 0.000 0.813 125 P CB 0.316 32.026 31.700 0.017 0.000 0.778 126 E N -0.339 119.833 120.200 -0.048 0.000 2.409 126 E HA -0.191 4.160 4.350 0.001 0.000 0.198 126 E C 0.901 177.317 176.600 -0.307 0.000 1.024 126 E CA 1.082 57.375 56.400 -0.178 0.000 0.861 126 E CB -0.986 28.574 29.700 -0.232 0.000 0.788 126 E HN 0.450 nan 8.360 nan 0.000 0.521 127 H N -0.179 118.888 119.070 -0.004 0.000 2.505 127 H HA 0.422 4.980 4.556 0.004 0.000 0.286 127 H C 1.453 176.770 175.328 -0.019 0.000 1.072 127 H CA 0.418 56.459 56.048 -0.011 0.000 1.141 127 H CB 0.740 30.504 29.762 0.003 0.000 1.550 127 H HN 0.286 nan 8.280 nan 0.000 0.547 128 A N 0.590 123.439 122.820 0.049 0.000 1.978 128 A HA -0.157 4.164 4.320 0.001 0.000 0.220 128 A C 2.369 179.951 177.584 -0.003 0.000 1.170 128 A CA 1.833 53.886 52.037 0.027 0.000 0.636 128 A CB -0.605 18.398 19.000 0.005 0.000 0.810 128 A HN 0.248 nan 8.150 nan 0.000 0.448 129 T N 0.042 114.582 114.554 -0.024 0.000 2.803 129 T HA -0.146 4.205 4.350 0.001 0.000 0.269 129 T C 1.821 176.460 174.700 -0.101 0.000 1.052 129 T CA 1.729 63.797 62.100 -0.053 0.000 1.136 129 T CB -0.204 68.632 68.868 -0.054 0.000 0.864 129 T HN 0.613 nan 8.240 nan 0.000 0.467 130 K N 0.545 120.878 120.400 -0.112 0.000 2.097 130 K HA -0.036 4.285 4.320 0.001 0.000 0.206 130 K C 2.633 179.000 176.600 -0.389 0.000 1.049 130 K CA 1.216 57.321 56.287 -0.304 0.000 0.933 130 K CB -0.423 31.946 32.500 -0.217 0.000 0.717 130 K HN 0.379 nan 8.250 nan 0.000 0.442 131 G N 1.477 110.233 108.800 -0.074 0.000 2.408 131 G HA2 -0.210 3.751 3.960 0.001 0.000 0.217 131 G HA3 -0.210 3.751 3.960 0.001 0.000 0.217 131 G C 1.511 176.438 174.900 0.045 0.000 1.150 131 G CA 0.554 45.706 45.100 0.088 0.000 0.776 131 G HN 0.127 nan 8.290 nan 0.000 0.542 132 I N 0.503 121.061 120.570 -0.021 0.000 2.179 132 I HA -0.162 4.008 4.170 0.001 0.000 0.242 132 I C 2.646 178.744 176.117 -0.033 0.000 1.088 132 I CA 0.887 62.174 61.300 -0.021 0.000 1.357 132 I CB -0.184 37.793 38.000 -0.038 0.000 1.051 132 I HN 0.148 nan 8.210 nan 0.000 0.409 133 I N 0.043 120.543 120.570 -0.117 0.000 2.179 133 I HA -0.306 3.864 4.170 0.001 0.000 0.242 133 I C 2.382 178.472 176.117 -0.044 0.000 1.088 133 I CA 1.704 62.924 61.300 -0.133 0.000 1.357 133 I CB -0.414 37.443 38.000 -0.239 0.000 1.051 133 I HN 0.087 nan 8.210 nan 0.000 0.409 134 F N 0.798 120.763 119.950 0.025 0.000 2.126 134 F HA -0.303 4.224 4.527 0.001 0.000 0.299 134 F C 2.652 178.476 175.800 0.039 0.000 1.096 134 F CA 0.961 58.980 58.000 0.032 0.000 1.255 134 F CB -0.457 38.559 39.000 0.028 0.000 0.997 134 F HN 0.060 nan 8.300 nan 0.000 0.479 135 A N -0.013 122.936 122.820 0.215 0.000 1.930 135 A HA -0.020 4.300 4.320 0.001 0.000 0.217 135 A C 2.288 179.936 177.584 0.106 0.000 1.175 135 A CA 1.334 53.454 52.037 0.139 0.000 0.627 135 A CB -1.072 17.985 19.000 0.096 0.000 0.815 135 A HN 0.313 nan 8.150 nan 0.000 0.443 136 A N -0.816 122.050 122.820 0.077 0.000 2.019 136 A HA -0.083 4.238 4.320 0.001 0.000 0.219 136 A C 2.016 179.638 177.584 0.062 0.000 1.164 136 A CA 1.702 53.770 52.037 0.051 0.000 0.644 136 A CB -0.467 18.543 19.000 0.017 0.000 0.805 136 A HN 0.416 nan 8.150 nan 0.000 0.449 137 M N -0.313 119.346 119.600 0.099 0.000 2.358 137 M HA -0.075 4.406 4.480 0.001 0.000 0.264 137 M C 1.902 178.297 176.300 0.158 0.000 1.064 137 M CA 1.075 56.445 55.300 0.116 0.000 1.093 137 M CB -1.186 31.513 32.600 0.166 0.000 1.401 137 M HN 0.253 nan 8.290 nan 0.000 0.440 138 V N -0.441 119.582 119.914 0.182 0.000 2.871 138 V HA -0.150 3.971 4.120 0.001 0.000 0.256 138 V C 2.252 178.463 176.094 0.195 0.000 1.082 138 V CA 1.289 63.747 62.300 0.263 0.000 1.105 138 V CB -0.781 31.168 31.823 0.211 0.000 0.713 138 V HN 0.335 nan 8.190 nan 0.000 0.473 139 E N 1.080 121.334 120.200 0.090 0.000 2.160 139 E HA -0.207 4.144 4.350 0.001 0.000 0.195 139 E C 2.128 178.703 176.600 -0.042 0.000 0.991 139 E CA 1.894 58.333 56.400 0.065 0.000 0.810 139 E CB -0.493 29.240 29.700 0.056 0.000 0.742 139 E HN 0.585 nan 8.360 nan 0.000 0.466 140 T N -0.227 114.182 114.554 -0.243 0.000 2.649 140 T HA -0.252 4.099 4.350 0.001 0.000 0.268 140 T C 1.348 175.716 174.700 -0.553 0.000 1.036 140 T CA 2.035 63.824 62.100 -0.518 0.000 1.157 140 T CB -0.596 67.728 68.868 -0.906 0.000 0.861 140 T HN 0.376 nan 8.240 nan 0.000 0.445 141 Y N 0.897 121.248 120.300 0.086 0.000 2.395 141 Y HA 0.263 4.814 4.550 0.001 0.000 0.293 141 Y C 2.666 178.637 175.900 0.118 0.000 1.123 141 Y CA 0.279 58.435 58.100 0.093 0.000 1.227 141 Y CB -0.536 37.980 38.460 0.093 0.000 1.012 141 Y HN 0.197 nan 8.280 nan 0.000 0.552 142 A N 0.513 123.452 122.820 0.199 0.000 1.898 142 A HA -0.112 4.209 4.320 0.001 0.000 0.216 142 A C 2.147 179.774 177.584 0.072 0.000 1.181 142 A CA 1.418 53.587 52.037 0.220 0.000 0.620 142 A CB -0.924 18.276 19.000 0.334 0.000 0.819 142 A HN 0.474 nan 8.150 nan 0.000 0.442 143 I N -0.217 120.326 120.570 -0.046 0.000 2.226 143 I HA -0.253 3.918 4.170 0.001 0.000 0.245 143 I C 2.336 178.440 176.117 -0.022 0.000 1.100 143 I CA 1.044 62.247 61.300 -0.162 0.000 1.374 143 I CB -0.325 37.585 38.000 -0.149 0.000 1.057 143 I HN 0.293 nan 8.210 nan 0.000 0.413 144 L N 0.316 121.538 121.223 -0.001 0.000 2.046 144 L HA -0.147 4.194 4.340 0.001 0.000 0.208 144 L C 2.700 179.619 176.870 0.081 0.000 1.077 144 L CA 1.638 56.502 54.840 0.039 0.000 0.747 144 L CB -1.246 40.852 42.059 0.064 0.000 0.896 144 L HN 0.325 nan 8.230 nan 0.000 0.432 145 G N -0.341 108.534 108.800 0.126 0.000 2.418 145 G HA2 -0.327 3.634 3.960 0.001 0.000 0.217 145 G HA3 -0.327 3.634 3.960 0.001 0.000 0.217 145 G C 1.485 176.478 174.900 0.155 0.000 1.158 145 G CA 0.573 45.765 45.100 0.153 0.000 0.771 145 G HN 0.288 nan 8.290 nan 0.000 0.545 146 F N 1.380 121.319 119.950 -0.018 0.000 2.102 146 F HA -0.098 4.431 4.527 0.002 0.000 0.298 146 F C 2.672 178.488 175.800 0.027 0.000 1.105 146 F CA 1.457 59.433 58.000 -0.040 0.000 1.239 146 F CB -0.383 38.422 39.000 -0.324 0.000 0.991 146 F HN 0.008 nan 8.300 nan 0.000 0.474 147 V N 0.748 120.624 119.914 -0.063 0.000 2.295 147 V HA -0.316 3.804 4.120 0.001 0.000 0.246 147 V C 2.508 178.572 176.094 -0.051 0.000 1.049 147 V CA 1.668 63.895 62.300 -0.123 0.000 1.024 147 V CB -0.677 31.119 31.823 -0.044 0.000 0.648 147 V HN 0.318 nan 8.190 nan 0.000 0.447 148 I N 0.012 120.580 120.570 -0.004 0.000 2.179 148 I HA -0.186 3.985 4.170 0.001 0.000 0.242 148 I C 2.622 178.747 176.117 0.013 0.000 1.088 148 I CA 1.620 62.931 61.300 0.018 0.000 1.357 148 I CB -1.402 36.621 38.000 0.039 0.000 1.051 148 I HN 0.282 nan 8.210 nan 0.000 0.409 149 S N 0.695 116.401 115.700 0.009 0.000 2.370 149 S HA -0.214 4.257 4.470 0.001 0.000 0.226 149 S C 1.966 176.542 174.600 -0.039 0.000 1.033 149 S CA 1.368 59.573 58.200 0.009 0.000 1.011 149 S CB -0.529 62.698 63.200 0.045 0.000 0.852 149 S HN 0.390 nan 8.310 nan 0.000 0.457 150 F N 1.974 121.745 119.950 -0.297 0.000 2.069 150 F HA -0.114 4.414 4.527 0.002 0.000 0.298 150 F C 1.895 177.604 175.800 -0.151 0.000 1.113 150 F CA 1.377 59.190 58.000 -0.312 0.000 1.214 150 F CB -0.282 38.392 39.000 -0.543 0.000 0.978 150 F HN 0.106 nan 8.300 nan 0.000 0.474 151 L N -0.324 120.971 121.223 0.119 0.000 2.046 151 L HA -0.258 4.083 4.340 0.001 0.000 0.208 151 L C 2.408 179.258 176.870 -0.033 0.000 1.077 151 L CA 1.169 56.044 54.840 0.059 0.000 0.747 151 L CB -0.711 41.381 42.059 0.054 0.000 0.896 151 L HN 0.238 nan 8.230 nan 0.000 0.432 152 L N -1.281 119.919 121.223 -0.039 0.000 2.109 152 L HA -0.150 4.191 4.340 0.001 0.000 0.207 152 L C 2.473 179.284 176.870 -0.097 0.000 1.086 152 L CA 0.539 55.342 54.840 -0.061 0.000 0.760 152 L CB -0.312 41.729 42.059 -0.029 0.000 0.910 152 L HN 0.049 nan 8.230 nan 0.000 0.437 153 V N 0.221 120.090 119.914 -0.076 0.000 2.295 153 V HA -0.285 3.836 4.120 0.001 0.000 0.246 153 V C 2.336 178.390 176.094 -0.067 0.000 1.049 153 V CA 1.574 63.870 62.300 -0.005 0.000 1.024 153 V CB -0.346 31.468 31.823 -0.015 0.000 0.648 153 V HN 0.363 nan 8.190 nan 0.000 0.447 154 L N 0.038 121.162 121.223 -0.166 0.000 2.265 154 L HA -0.126 4.215 4.340 0.001 0.000 0.215 154 L C 1.996 178.797 176.870 -0.115 0.000 1.117 154 L CA 1.310 56.065 54.840 -0.142 0.000 0.782 154 L CB -0.518 41.447 42.059 -0.157 0.000 0.914 154 L HN 0.445 nan 8.230 nan 0.000 0.441 155 N N -0.377 118.241 118.700 -0.137 0.000 2.254 155 N HA 0.135 4.876 4.740 0.001 0.000 0.190 155 N C 0.844 176.224 175.510 -0.218 0.000 1.107 155 N CA 0.101 53.068 53.050 -0.139 0.000 0.869 155 N CB 0.685 39.112 38.487 -0.100 0.000 0.983 155 N HN 0.170 nan 8.380 nan 0.000 0.487 156 A N 0.000 122.599 122.820 -0.368 0.000 2.254 156 A HA 0.000 4.321 4.320 0.001 0.000 0.244 156 A CA 0.000 51.671 52.037 -0.609 0.000 0.836 156 A CB 0.000 18.146 19.000 -1.423 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486