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 2ce3_1_D DATA FIRST_RESID 15 DATA SEQUENCE SLTDSVYERL LSERIIFLGS EVNDEIANRL CAQILLLAAE DASKDISLYI DATA SEQUENCE NSPGGSISAG MAIYDTMVLA PCDIATYAMG MAASMGEFLL AAGTKGKRYA DATA SEQUENCE LPHARILMHQ PXXXXXXXXX XIAIQAEQFA VIKKEMFRLN AEFTGQPIER DATA SEQUENCE IEADSDRDRW FTAAEALEYG FVDHIIT 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.590 174.600 -0.017 0.000 1.055 15 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 15 S CB 0.000 63.201 63.200 0.001 0.000 0.593 16 L N 2.255 123.459 121.223 -0.032 0.000 1.990 16 L HA 0.033 4.373 4.340 -0.001 0.000 0.213 16 L C 2.426 179.244 176.870 -0.087 0.000 1.072 16 L CA 3.039 57.845 54.840 -0.056 0.000 0.755 16 L CB -1.410 40.611 42.059 -0.064 0.000 0.889 16 L HN 0.977 nan 8.230 nan 0.000 0.432 17 T N -0.321 114.182 114.554 -0.085 0.000 2.653 17 T HA -0.217 4.132 4.350 -0.001 0.000 0.268 17 T C 1.526 176.179 174.700 -0.079 0.000 1.035 17 T CA 1.794 63.816 62.100 -0.131 0.000 1.154 17 T CB -0.427 68.419 68.868 -0.037 0.000 0.862 17 T HN 0.456 nan 8.240 nan 0.000 0.441 18 D N 0.326 120.746 120.400 0.033 0.000 2.103 18 D HA -0.038 4.602 4.640 -0.001 0.000 0.199 18 D C 2.386 178.722 176.300 0.060 0.000 0.978 18 D CA 1.139 55.202 54.000 0.105 0.000 0.829 18 D CB -0.627 40.219 40.800 0.077 0.000 0.981 18 D HN 0.329 nan 8.370 nan 0.000 0.464 19 S N 0.008 115.711 115.700 0.004 0.000 2.374 19 S HA -0.151 4.319 4.470 -0.001 0.000 0.227 19 S C 2.113 176.692 174.600 -0.035 0.000 1.037 19 S CA 1.248 59.442 58.200 -0.009 0.000 1.024 19 S CB -0.308 62.877 63.200 -0.025 0.000 0.861 19 S HN 0.054 nan 8.310 nan 0.000 0.456 20 V N 0.388 120.232 119.914 -0.117 0.000 2.427 20 V HA -0.095 4.025 4.120 -0.001 0.000 0.248 20 V C 2.033 178.022 176.094 -0.174 0.000 1.051 20 V CA 1.832 64.014 62.300 -0.197 0.000 1.048 20 V CB -0.894 30.726 31.823 -0.339 0.000 0.666 20 V HN 0.615 nan 8.190 nan 0.000 0.456 21 Y N 0.351 120.630 120.300 -0.036 0.000 2.200 21 Y HA -0.228 4.321 4.550 -0.001 0.000 0.290 21 Y C 2.655 178.586 175.900 0.053 0.000 1.137 21 Y CA 1.505 59.612 58.100 0.012 0.000 1.163 21 Y CB -0.084 38.380 38.460 0.006 0.000 0.988 21 Y HN 0.299 nan 8.280 nan 0.000 0.518 22 E N 1.074 121.380 120.200 0.176 0.000 2.058 22 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 22 E C 1.992 178.644 176.600 0.086 0.000 0.997 22 E CA 1.578 58.046 56.400 0.113 0.000 0.801 22 E CB -0.151 29.592 29.700 0.073 0.000 0.746 22 E HN 0.258 nan 8.360 nan 0.000 0.450 23 R N -0.418 120.117 120.500 0.057 0.000 2.092 23 R HA 0.019 4.359 4.340 -0.001 0.000 0.231 23 R C 2.536 178.872 176.300 0.059 0.000 1.119 23 R CA 1.304 57.426 56.100 0.038 0.000 0.970 23 R CB -0.305 29.997 30.300 0.004 0.000 0.864 23 R HN 0.257 nan 8.270 nan 0.000 0.440 24 L N 0.063 121.345 121.223 0.099 0.000 2.141 24 L HA -0.158 4.182 4.340 -0.001 0.000 0.209 24 L C 2.070 179.029 176.870 0.148 0.000 1.094 24 L CA 0.450 55.381 54.840 0.152 0.000 0.763 24 L CB -0.238 42.004 42.059 0.304 0.000 0.908 24 L HN 0.177 nan 8.230 nan 0.000 0.437 25 L N -0.641 120.673 121.223 0.151 0.000 2.083 25 L HA -0.180 4.160 4.340 -0.001 0.000 0.209 25 L C 2.517 179.431 176.870 0.073 0.000 1.083 25 L CA 1.617 56.525 54.840 0.113 0.000 0.752 25 L CB -0.469 41.656 42.059 0.109 0.000 0.899 25 L HN 0.101 nan 8.230 nan 0.000 0.433 26 S N -0.764 114.973 115.700 0.063 0.000 2.481 26 S HA -0.052 4.418 4.470 -0.001 0.000 0.231 26 S C 1.397 176.020 174.600 0.038 0.000 0.996 26 S CA 0.630 58.856 58.200 0.043 0.000 0.942 26 S CB -0.185 63.036 63.200 0.034 0.000 0.768 26 S HN 0.465 nan 8.310 nan 0.000 0.520 27 E N 0.688 120.915 120.200 0.045 0.000 2.463 27 E HA 0.172 4.522 4.350 -0.001 0.000 0.193 27 E C -0.081 176.542 176.600 0.039 0.000 1.041 27 E CA -0.096 56.326 56.400 0.037 0.000 0.879 27 E CB 0.154 29.876 29.700 0.036 0.000 0.997 27 E HN 0.392 nan 8.360 nan 0.000 0.478 28 R N 0.246 120.773 120.500 0.045 0.000 3.532 28 R HA -0.155 4.184 4.340 -0.001 0.000 0.284 28 R C -0.258 176.065 176.300 0.038 0.000 1.140 28 R CA 0.492 56.616 56.100 0.040 0.000 0.768 28 R CB -2.400 27.919 30.300 0.032 0.000 1.252 28 R HN 0.157 nan 8.270 nan 0.000 0.454 29 I N 1.127 121.726 120.570 0.049 0.000 2.406 29 I HA 0.515 4.684 4.170 -0.001 0.000 0.290 29 I C 0.364 176.480 176.117 -0.000 0.000 0.999 29 I CA -0.796 60.515 61.300 0.018 0.000 1.124 29 I CB 1.699 39.720 38.000 0.035 0.000 1.289 29 I HN 0.030 nan 8.210 nan 0.000 0.441 30 I N 5.221 125.696 120.570 -0.158 0.000 2.828 30 I HA 0.479 4.648 4.170 -0.001 0.000 0.302 30 I C -1.409 174.492 176.117 -0.359 0.000 1.101 30 I CA -0.603 60.638 61.300 -0.097 0.000 1.031 30 I CB 2.827 40.816 38.000 -0.018 0.000 1.231 30 I HN 0.325 nan 8.210 nan 0.000 0.427 31 F N 5.175 125.162 119.950 0.062 0.000 2.547 31 F HA 0.441 4.967 4.527 -0.000 0.000 0.316 31 F C -0.467 175.334 175.800 0.001 0.000 1.121 31 F CA -0.523 57.512 58.000 0.059 0.000 0.911 31 F CB 1.884 40.892 39.000 0.014 0.000 1.179 31 F HN 0.101 nan 8.300 nan 0.000 0.443 32 L N 3.487 124.837 121.223 0.212 0.000 2.335 32 L HA 0.457 4.797 4.340 -0.001 0.000 0.268 32 L C 0.485 177.449 176.870 0.156 0.000 1.037 32 L CA 0.105 55.027 54.840 0.136 0.000 0.895 32 L CB 0.785 42.908 42.059 0.107 0.000 1.266 32 L HN 0.926 nan 8.230 nan 0.000 0.439 33 G N 1.499 110.373 108.800 0.123 0.000 3.044 33 G HA2 0.076 4.036 3.960 -0.001 0.000 0.223 33 G HA3 0.076 4.036 3.960 -0.001 0.000 0.223 33 G C 0.425 175.367 174.900 0.070 0.000 1.123 33 G CA 0.613 45.783 45.100 0.116 0.000 0.765 33 G HN 0.587 nan 8.290 nan 0.000 0.546 34 S N -0.375 115.356 115.700 0.052 0.000 2.851 34 S HA 0.555 5.024 4.470 -0.001 0.000 0.317 34 S C -0.457 174.167 174.600 0.039 0.000 1.144 34 S CA -0.706 57.516 58.200 0.037 0.000 0.862 34 S CB 1.394 64.607 63.200 0.022 0.000 1.259 34 S HN 0.301 nan 8.310 nan 0.000 0.564 35 E N 0.437 120.655 120.200 0.030 0.000 2.384 35 E HA 0.398 4.748 4.350 -0.001 0.000 0.266 35 E C -0.779 175.843 176.600 0.036 0.000 1.012 35 E CA -0.879 55.541 56.400 0.033 0.000 0.901 35 E CB 0.380 30.095 29.700 0.024 0.000 0.967 35 E HN 0.394 nan 8.360 nan 0.000 0.435 36 V N 4.936 124.877 119.914 0.045 0.000 2.479 36 V HA 0.096 4.215 4.120 -0.001 0.000 0.281 36 V C 0.416 176.533 176.094 0.039 0.000 1.031 36 V CA 0.221 62.549 62.300 0.046 0.000 1.038 36 V CB -1.024 30.834 31.823 0.058 0.000 0.981 36 V HN 0.899 nan 8.190 nan 0.000 0.478 37 N N 2.202 120.922 118.700 0.033 0.000 3.102 37 N HA 0.360 5.100 4.740 -0.001 0.000 0.299 37 N C -0.075 175.451 175.510 0.027 0.000 1.482 37 N CA -0.911 52.155 53.050 0.028 0.000 0.785 37 N CB 1.592 40.092 38.487 0.022 0.000 1.680 37 N HN 0.245 nan 8.380 nan 0.000 0.594 38 D N 0.250 120.664 120.400 0.023 0.000 2.097 38 D HA -0.135 4.504 4.640 -0.001 0.000 0.195 38 D C 1.390 177.702 176.300 0.020 0.000 0.989 38 D CA 1.400 55.414 54.000 0.022 0.000 0.827 38 D CB 0.002 40.813 40.800 0.019 0.000 0.966 38 D HN 0.469 nan 8.370 nan 0.000 0.456 39 E N 0.592 120.802 120.200 0.017 0.000 2.023 39 E HA -0.148 4.201 4.350 -0.001 0.000 0.196 39 E C 2.320 178.928 176.600 0.014 0.000 1.003 39 E CA 0.546 56.954 56.400 0.013 0.000 0.809 39 E CB -0.220 29.486 29.700 0.011 0.000 0.755 39 E HN 0.270 nan 8.360 nan 0.000 0.449 40 I N 1.054 121.633 120.570 0.015 0.000 2.226 40 I HA -0.210 3.960 4.170 -0.001 0.000 0.245 40 I C 2.483 178.614 176.117 0.022 0.000 1.100 40 I CA 0.999 62.308 61.300 0.014 0.000 1.374 40 I CB -1.659 36.351 38.000 0.017 0.000 1.057 40 I HN -0.050 nan 8.210 nan 0.000 0.413 41 A N 1.703 124.541 122.820 0.029 0.000 1.869 41 A HA -0.278 4.042 4.320 -0.001 0.000 0.218 41 A C 2.122 179.724 177.584 0.030 0.000 1.203 41 A CA 2.376 54.435 52.037 0.036 0.000 0.638 41 A CB -0.959 18.064 19.000 0.038 0.000 0.831 41 A HN 0.437 nan 8.150 nan 0.000 0.450 42 N N -0.564 118.150 118.700 0.024 0.000 2.094 42 N HA -0.200 4.540 4.740 -0.001 0.000 0.191 42 N C 1.816 177.336 175.510 0.017 0.000 1.023 42 N CA 1.761 54.824 53.050 0.020 0.000 0.857 42 N CB -0.515 37.982 38.487 0.017 0.000 1.013 42 N HN 0.685 nan 8.380 nan 0.000 0.426 43 R N 0.680 121.189 120.500 0.014 0.000 2.092 43 R HA 0.074 4.413 4.340 -0.001 0.000 0.231 43 R C 2.217 178.524 176.300 0.012 0.000 1.119 43 R CA 0.681 56.787 56.100 0.010 0.000 0.970 43 R CB -0.297 30.003 30.300 0.000 0.000 0.864 43 R HN 0.171 nan 8.270 nan 0.000 0.440 44 L N -0.123 121.110 121.223 0.017 0.000 2.027 44 L HA -0.222 4.117 4.340 -0.001 0.000 0.206 44 L C 2.427 179.311 176.870 0.024 0.000 1.074 44 L CA 1.374 56.228 54.840 0.023 0.000 0.745 44 L CB -0.323 41.756 42.059 0.034 0.000 0.898 44 L HN 0.453 nan 8.230 nan 0.000 0.433 45 C N -0.386 118.930 119.300 0.026 0.000 2.398 45 C HA -0.244 4.216 4.460 -0.001 0.000 0.276 45 C C 3.064 178.064 174.990 0.017 0.000 1.222 45 C CA 0.847 59.878 59.018 0.022 0.000 1.746 45 C CB -1.208 26.546 27.740 0.023 0.000 2.039 45 C HN 0.672 nan 8.230 nan 0.000 0.470 46 A N -0.073 122.758 122.820 0.017 0.000 1.908 46 A HA -0.276 4.043 4.320 -0.001 0.000 0.218 46 A C 2.065 179.659 177.584 0.018 0.000 1.181 46 A CA 1.945 53.991 52.037 0.016 0.000 0.627 46 A CB -0.657 18.352 19.000 0.016 0.000 0.818 46 A HN 0.786 nan 8.150 nan 0.000 0.445 47 Q N -0.679 119.133 119.800 0.020 0.000 2.119 47 Q HA -0.055 4.285 4.340 -0.001 0.000 0.201 47 Q C 2.016 178.029 176.000 0.021 0.000 0.972 47 Q CA 1.376 57.193 55.803 0.024 0.000 0.847 47 Q CB -0.294 28.463 28.738 0.030 0.000 0.903 47 Q HN 0.762 nan 8.270 nan 0.000 0.433 48 I N 0.550 121.130 120.570 0.016 0.000 2.202 48 I HA -0.281 3.889 4.170 -0.001 0.000 0.242 48 I C 2.095 178.217 176.117 0.007 0.000 1.091 48 I CA 1.073 62.379 61.300 0.010 0.000 1.368 48 I CB -0.272 37.730 38.000 0.004 0.000 1.058 48 I HN 0.176 nan 8.210 nan 0.000 0.410 49 L N 0.027 121.254 121.223 0.007 0.000 2.127 49 L HA -0.234 4.105 4.340 -0.001 0.000 0.211 49 L C 2.536 179.411 176.870 0.009 0.000 1.089 49 L CA 0.890 55.733 54.840 0.005 0.000 0.757 49 L CB -0.531 41.531 42.059 0.006 0.000 0.899 49 L HN 0.317 nan 8.230 nan 0.000 0.434 50 L N -0.634 120.597 121.223 0.013 0.000 2.023 50 L HA -0.161 4.178 4.340 -0.001 0.000 0.205 50 L C 2.262 179.141 176.870 0.016 0.000 1.073 50 L CA 1.689 56.538 54.840 0.015 0.000 0.745 50 L CB -0.417 41.654 42.059 0.020 0.000 0.900 50 L HN 0.014 nan 8.230 nan 0.000 0.435 51 L N 0.112 121.345 121.223 0.017 0.000 2.046 51 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 51 L C 2.716 179.593 176.870 0.011 0.000 1.077 51 L CA 2.006 56.856 54.840 0.017 0.000 0.747 51 L CB -1.667 40.403 42.059 0.019 0.000 0.896 51 L HN 0.363 nan 8.230 nan 0.000 0.432 52 A N -0.818 122.007 122.820 0.007 0.000 1.908 52 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 52 A C 2.468 180.055 177.584 0.004 0.000 1.181 52 A CA 1.968 54.007 52.037 0.003 0.000 0.627 52 A CB -0.862 18.137 19.000 -0.002 0.000 0.818 52 A HN 0.411 nan 8.150 nan 0.000 0.445 53 A N -0.691 122.133 122.820 0.006 0.000 1.897 53 A HA -0.097 4.222 4.320 -0.001 0.000 0.215 53 A C 1.933 179.522 177.584 0.008 0.000 1.181 53 A CA 1.533 53.574 52.037 0.006 0.000 0.620 53 A CB -0.485 18.519 19.000 0.007 0.000 0.821 53 A HN 0.599 nan 8.150 nan 0.000 0.443 54 E N -0.992 119.214 120.200 0.010 0.000 2.085 54 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 54 E C -0.245 176.362 176.600 0.010 0.000 0.994 54 E CA 1.301 57.708 56.400 0.011 0.000 0.801 54 E CB 0.166 29.875 29.700 0.015 0.000 0.743 54 E HN 0.502 nan 8.360 nan 0.000 0.453 55 D N -2.440 117.966 120.400 0.010 0.000 2.362 55 D HA 0.118 4.757 4.640 -0.001 0.000 0.228 55 D C -0.036 176.268 176.300 0.008 0.000 1.326 55 D CA 0.260 54.266 54.000 0.009 0.000 0.927 55 D CB 0.606 41.412 40.800 0.011 0.000 1.501 55 D HN 0.032 nan 8.370 nan 0.000 0.519 56 A N 2.242 125.065 122.820 0.005 0.000 2.032 56 A HA -0.181 4.138 4.320 -0.001 0.000 0.221 56 A C 2.129 179.715 177.584 0.004 0.000 1.165 56 A CA 2.366 54.405 52.037 0.003 0.000 0.645 56 A CB -0.193 18.808 19.000 0.002 0.000 0.807 56 A HN 0.560 nan 8.150 nan 0.000 0.453 57 S N -0.181 115.523 115.700 0.006 0.000 2.345 57 S HA -0.034 4.436 4.470 -0.001 0.000 0.219 57 S C 1.005 175.611 174.600 0.010 0.000 1.031 57 S CA 0.603 58.807 58.200 0.007 0.000 0.984 57 S CB -0.306 62.898 63.200 0.007 0.000 0.874 57 S HN 0.533 nan 8.310 nan 0.000 0.451 58 K N 1.956 122.363 120.400 0.012 0.000 2.258 58 K HA 0.241 4.560 4.320 -0.001 0.000 0.264 58 K C -0.869 175.741 176.600 0.018 0.000 1.007 58 K CA -0.460 55.836 56.287 0.016 0.000 0.941 58 K CB 0.147 32.657 32.500 0.017 0.000 0.966 58 K HN 0.289 nan 8.250 nan 0.000 0.480 59 D N 1.515 121.930 120.400 0.024 0.000 2.414 59 D HA 0.132 4.771 4.640 -0.001 0.000 0.242 59 D C 0.049 176.368 176.300 0.031 0.000 1.129 59 D CA 0.101 54.119 54.000 0.030 0.000 0.885 59 D CB 0.545 41.372 40.800 0.046 0.000 1.198 59 D HN 0.247 nan 8.370 nan 0.000 0.437 60 I N 1.081 121.668 120.570 0.027 0.000 2.392 60 I HA 0.149 4.319 4.170 -0.001 0.000 0.295 60 I C 0.085 176.226 176.117 0.040 0.000 0.985 60 I CA -0.431 60.884 61.300 0.027 0.000 1.221 60 I CB 1.277 39.285 38.000 0.013 0.000 1.366 60 I HN 0.066 nan 8.210 nan 0.000 0.467 61 S N 6.907 122.631 115.700 0.040 0.000 2.438 61 S HA 0.466 4.935 4.470 -0.001 0.000 0.316 61 S C -0.595 173.987 174.600 -0.029 0.000 1.084 61 S CA -0.504 57.725 58.200 0.048 0.000 1.107 61 S CB 1.234 64.452 63.200 0.029 0.000 0.981 61 S HN 0.384 nan 8.310 nan 0.000 0.466 62 L N 4.611 125.813 121.223 -0.034 0.000 2.280 62 L HA 0.543 4.882 4.340 -0.001 0.000 0.287 62 L C -1.599 175.200 176.870 -0.119 0.000 1.023 62 L CA -0.420 54.378 54.840 -0.070 0.000 0.819 62 L CB 0.061 42.106 42.059 -0.023 0.000 1.212 62 L HN 0.573 nan 8.230 nan 0.000 0.420 63 Y N 5.566 125.726 120.300 -0.233 0.000 2.320 63 Y HA 0.538 5.088 4.550 -0.001 0.000 0.334 63 Y C 0.092 176.013 175.900 0.036 0.000 1.055 63 Y CA -0.168 57.861 58.100 -0.117 0.000 1.143 63 Y CB 1.291 39.540 38.460 -0.352 0.000 1.193 63 Y HN 0.460 nan 8.280 nan 0.000 0.477 64 I N 3.808 124.516 120.570 0.230 0.000 2.406 64 I HA 0.273 4.443 4.170 -0.001 0.000 0.290 64 I C -0.535 175.704 176.117 0.202 0.000 0.999 64 I CA -0.661 60.750 61.300 0.184 0.000 1.124 64 I CB 1.513 39.579 38.000 0.110 0.000 1.289 64 I HN 0.577 nan 8.210 nan 0.000 0.441 65 N N 4.301 123.111 118.700 0.184 0.000 2.751 65 N HA 0.204 4.943 4.740 -0.001 0.000 0.234 65 N C -1.667 173.907 175.510 0.107 0.000 1.403 65 N CA -0.127 53.011 53.050 0.146 0.000 0.747 65 N CB 1.231 39.816 38.487 0.164 0.000 1.326 65 N HN 0.551 nan 8.380 nan 0.000 0.532 66 S N 1.931 117.682 115.700 0.085 0.000 2.548 66 S HA 0.639 5.108 4.470 -0.001 0.000 0.276 66 S C -2.360 172.267 174.600 0.046 0.000 1.129 66 S CA -1.205 57.035 58.200 0.067 0.000 0.931 66 S CB 1.605 64.851 63.200 0.077 0.000 1.068 66 S HN 0.192 nan 8.310 nan 0.000 0.480 67 P HA 0.258 nan 4.420 nan 0.000 0.241 67 P C 1.031 178.346 177.300 0.025 0.000 1.191 67 P CA 1.075 64.180 63.100 0.009 0.000 0.771 67 P CB -0.332 31.362 31.700 -0.010 0.000 0.929 68 G N -0.974 107.854 108.800 0.047 0.000 2.512 68 G HA2 0.152 4.112 3.960 -0.001 0.000 0.240 68 G HA3 0.152 4.112 3.960 -0.001 0.000 0.240 68 G C 0.215 175.151 174.900 0.059 0.000 1.246 68 G CA -0.079 45.060 45.100 0.065 0.000 0.919 68 G HN 0.663 nan 8.290 nan 0.000 0.577 69 G N -1.719 107.124 108.800 0.072 0.000 2.374 69 G HA2 0.513 4.472 3.960 -0.001 0.000 0.067 69 G HA3 0.513 4.472 3.960 -0.001 0.000 0.067 69 G C 0.504 175.446 174.900 0.070 0.000 1.023 69 G CA 1.146 46.288 45.100 0.070 0.000 1.131 69 G HN 2.432 nan 8.290 nan 0.000 0.436 70 S N 0.453 116.186 115.700 0.056 0.000 2.549 70 S HA 0.318 4.787 4.470 -0.001 0.000 0.286 70 S C 1.832 176.445 174.600 0.022 0.000 1.314 70 S CA 0.263 58.497 58.200 0.056 0.000 1.062 70 S CB 0.093 63.322 63.200 0.047 0.000 0.865 70 S HN 0.572 nan 8.310 nan 0.000 0.498 71 I N 4.001 124.577 120.570 0.011 0.000 2.233 71 I HA -0.119 4.050 4.170 -0.001 0.000 0.243 71 I C 2.671 178.730 176.117 -0.098 0.000 1.093 71 I CA 1.130 62.362 61.300 -0.112 0.000 1.380 71 I CB -0.885 36.975 38.000 -0.233 0.000 1.067 71 I HN 0.814 nan 8.210 nan 0.000 0.413 72 S N 1.978 117.657 115.700 -0.035 0.000 2.370 72 S HA -0.184 4.285 4.470 -0.001 0.000 0.226 72 S C 2.321 176.925 174.600 0.007 0.000 1.033 72 S CA 0.954 59.145 58.200 -0.015 0.000 1.011 72 S CB -0.839 62.368 63.200 0.013 0.000 0.852 72 S HN 0.427 nan 8.310 nan 0.000 0.457 73 A N 2.392 125.222 122.820 0.017 0.000 1.873 73 A HA 0.077 4.397 4.320 -0.001 0.000 0.218 73 A C 2.481 180.089 177.584 0.041 0.000 1.193 73 A CA 1.976 54.031 52.037 0.030 0.000 0.629 73 A CB -1.912 17.107 19.000 0.033 0.000 0.826 73 A HN 0.676 nan 8.150 nan 0.000 0.447 74 G N -1.161 107.652 108.800 0.021 0.000 2.446 74 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.217 74 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.217 74 G C 1.488 176.441 174.900 0.089 0.000 1.168 74 G CA 1.320 46.443 45.100 0.039 0.000 0.771 74 G HN 0.370 nan 8.290 nan 0.000 0.551 75 M N 1.039 120.653 119.600 0.023 0.000 2.296 75 M HA 0.123 4.602 4.480 -0.001 0.000 0.265 75 M C 2.952 179.365 176.300 0.188 0.000 1.064 75 M CA 0.995 56.370 55.300 0.126 0.000 1.109 75 M CB -1.008 31.605 32.600 0.021 0.000 1.396 75 M HN 0.328 nan 8.290 nan 0.000 0.430 76 A N 0.959 123.846 122.820 0.110 0.000 1.877 76 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 76 A C 2.209 179.856 177.584 0.105 0.000 1.186 76 A CA 1.367 53.458 52.037 0.091 0.000 0.620 76 A CB -0.787 18.248 19.000 0.059 0.000 0.822 76 A HN 0.448 nan 8.150 nan 0.000 0.443 77 I N -1.947 118.699 120.570 0.125 0.000 2.226 77 I HA -0.258 3.912 4.170 -0.001 0.000 0.245 77 I C 2.490 178.705 176.117 0.163 0.000 1.100 77 I CA 1.760 63.135 61.300 0.124 0.000 1.374 77 I CB -0.485 37.593 38.000 0.130 0.000 1.057 77 I HN 0.543 nan 8.210 nan 0.000 0.413 78 Y N 2.190 122.579 120.300 0.148 0.000 2.097 78 Y HA -0.320 4.230 4.550 -0.001 0.000 0.282 78 Y C 2.220 178.198 175.900 0.130 0.000 1.152 78 Y CA 1.820 60.035 58.100 0.191 0.000 1.136 78 Y CB -0.440 38.249 38.460 0.382 0.000 0.975 78 Y HN 0.173 nan 8.280 nan 0.000 0.498 79 D N -0.782 119.638 120.400 0.033 0.000 2.182 79 D HA -0.155 4.485 4.640 -0.001 0.000 0.201 79 D C 2.053 178.280 176.300 -0.122 0.000 0.986 79 D CA 1.897 55.844 54.000 -0.089 0.000 0.847 79 D CB -0.293 40.538 40.800 0.052 0.000 0.942 79 D HN 0.428 nan 8.370 nan 0.000 0.467 80 T N 0.530 115.049 114.554 -0.059 0.000 2.857 80 T HA -0.039 4.310 4.350 -0.001 0.000 0.266 80 T C 2.146 176.798 174.700 -0.081 0.000 1.048 80 T CA 0.649 62.721 62.100 -0.048 0.000 1.139 80 T CB -0.008 68.856 68.868 -0.007 0.000 0.874 80 T HN 0.151 nan 8.240 nan 0.000 0.455 81 M N 0.677 120.210 119.600 -0.112 0.000 2.086 81 M HA -0.087 4.392 4.480 -0.001 0.000 0.261 81 M C 2.464 178.658 176.300 -0.176 0.000 1.067 81 M CA 1.305 56.531 55.300 -0.124 0.000 1.116 81 M CB -0.663 31.871 32.600 -0.111 0.000 1.348 81 M HN 0.099 nan 8.290 nan 0.000 0.407 82 V N 0.719 120.445 119.914 -0.313 0.000 2.332 82 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 82 V C 2.397 178.410 176.094 -0.134 0.000 1.055 82 V CA 1.445 63.589 62.300 -0.259 0.000 1.038 82 V CB -0.787 30.811 31.823 -0.375 0.000 0.651 82 V HN 0.493 nan 8.190 nan 0.000 0.450 83 L N 0.424 121.577 121.223 -0.116 0.000 2.013 83 L HA -0.094 4.246 4.340 -0.001 0.000 0.212 83 L C 1.580 178.422 176.870 -0.047 0.000 1.073 83 L CA 1.894 56.696 54.840 -0.064 0.000 0.753 83 L CB -0.897 41.133 42.059 -0.048 0.000 0.890 83 L HN 0.427 nan 8.230 nan 0.000 0.432 84 A N 0.279 123.070 122.820 -0.049 0.000 2.524 84 A HA 0.190 4.510 4.320 -0.001 0.000 0.250 84 A C -1.408 176.158 177.584 -0.030 0.000 1.078 84 A CA -0.839 51.178 52.037 -0.032 0.000 0.761 84 A CB -0.111 18.872 19.000 -0.029 0.000 1.012 84 A HN 0.264 nan 8.150 nan 0.000 0.500 85 P HA -0.029 nan 4.420 nan 0.000 0.219 85 P C 0.624 177.917 177.300 -0.013 0.000 1.150 85 P CA 0.767 63.858 63.100 -0.015 0.000 0.814 85 P CB -0.504 31.190 31.700 -0.009 0.000 0.787 86 C N -0.034 119.260 119.300 -0.010 0.000 2.656 86 C HA 0.325 4.784 4.460 -0.001 0.000 0.391 86 C C 0.328 175.312 174.990 -0.010 0.000 1.300 86 C CA -1.410 57.605 59.018 -0.005 0.000 2.302 86 C CB -0.418 27.322 27.740 0.001 0.000 2.655 86 C HN 0.130 nan 8.230 nan 0.000 0.656 87 D N 1.744 122.141 120.400 -0.005 0.000 2.414 87 D HA 0.322 4.962 4.640 -0.001 0.000 0.242 87 D C 0.220 176.516 176.300 -0.006 0.000 1.129 87 D CA 0.119 54.113 54.000 -0.009 0.000 0.885 87 D CB 0.505 41.305 40.800 0.000 0.000 1.198 87 D HN 0.425 nan 8.370 nan 0.000 0.437 88 I N 1.209 121.766 120.570 -0.021 0.000 2.312 88 I HA 0.339 4.509 4.170 -0.001 0.000 0.290 88 I C 0.496 176.601 176.117 -0.020 0.000 1.008 88 I CA -1.040 60.250 61.300 -0.016 0.000 1.226 88 I CB 0.383 38.363 38.000 -0.033 0.000 1.371 88 I HN 0.227 nan 8.210 nan 0.000 0.468 89 A N 5.445 128.283 122.820 0.029 0.000 2.366 89 A HA 0.621 4.940 4.320 -0.001 0.000 0.272 89 A C 0.491 178.074 177.584 -0.002 0.000 1.135 89 A CA -0.272 51.789 52.037 0.039 0.000 0.804 89 A CB 0.157 19.284 19.000 0.212 0.000 1.064 89 A HN 0.795 nan 8.150 nan 0.000 0.499 90 T N -0.081 114.391 114.554 -0.136 0.000 2.823 90 T HA 0.656 5.005 4.350 -0.001 0.000 0.279 90 T C -0.939 173.609 174.700 -0.254 0.000 0.998 90 T CA -0.358 61.669 62.100 -0.123 0.000 0.994 90 T CB 0.686 69.476 68.868 -0.129 0.000 0.960 90 T HN 0.395 nan 8.240 nan 0.000 0.448 91 Y N 1.039 121.210 120.300 -0.215 0.000 2.331 91 Y HA 0.576 5.126 4.550 -0.001 0.000 0.334 91 Y C 0.423 176.303 175.900 -0.032 0.000 0.960 91 Y CA -1.297 56.701 58.100 -0.171 0.000 1.130 91 Y CB 1.787 39.876 38.460 -0.619 0.000 1.164 91 Y HN 1.006 nan 8.280 nan 0.000 0.458 92 A N 5.110 128.015 122.820 0.141 0.000 2.410 92 A HA 0.240 4.559 4.320 -0.001 0.000 0.292 92 A C 0.733 178.444 177.584 0.211 0.000 1.232 92 A CA -0.218 51.903 52.037 0.141 0.000 0.893 92 A CB 0.168 19.217 19.000 0.081 0.000 1.131 92 A HN 1.123 nan 8.150 nan 0.000 0.530 93 M N 2.636 122.384 119.600 0.246 0.000 2.557 93 M HA 0.186 4.666 4.480 -0.001 0.000 0.262 93 M C 1.451 177.872 176.300 0.201 0.000 1.168 93 M CA 1.949 57.416 55.300 0.280 0.000 1.194 93 M CB 0.245 33.062 32.600 0.361 0.000 1.311 93 M HN 0.718 nan 8.290 nan 0.000 0.489 94 G N -0.146 108.755 108.800 0.168 0.000 2.446 94 G HA2 0.272 4.232 3.960 -0.001 0.000 0.200 94 G HA3 0.272 4.232 3.960 -0.001 0.000 0.200 94 G C -0.022 174.941 174.900 0.105 0.000 1.707 94 G CA -0.436 44.740 45.100 0.126 0.000 0.697 94 G HN 0.259 nan 8.290 nan 0.000 0.675 95 M N 1.207 120.858 119.600 0.086 0.000 2.537 95 M HA 0.675 5.154 4.480 -0.001 0.000 0.324 95 M C -1.440 174.896 176.300 0.059 0.000 1.187 95 M CA -0.726 54.610 55.300 0.060 0.000 0.993 95 M CB 2.374 34.995 32.600 0.035 0.000 1.666 95 M HN 0.311 nan 8.290 nan 0.000 0.461 96 A N 2.966 125.805 122.820 0.033 0.000 2.651 96 A HA 0.781 5.100 4.320 -0.001 0.000 0.290 96 A C -1.315 176.266 177.584 -0.005 0.000 1.185 96 A CA -0.500 51.545 52.037 0.015 0.000 0.746 96 A CB 0.565 19.556 19.000 -0.016 0.000 1.213 96 A HN 0.859 nan 8.150 nan 0.000 0.429 97 A N 1.480 124.315 122.820 0.025 0.000 2.365 97 A HA 0.910 5.230 4.320 -0.001 0.000 0.318 97 A C 0.720 178.350 177.584 0.076 0.000 1.091 97 A CA 0.353 52.410 52.037 0.034 0.000 0.763 97 A CB 1.048 20.049 19.000 0.001 0.000 1.248 97 A HN 2.145 nan 8.150 nan 0.000 0.442 98 S N -0.161 115.619 115.700 0.132 0.000 4.114 98 S HA -0.248 4.222 4.470 -0.001 0.000 0.618 98 S C 1.597 176.302 174.600 0.175 0.000 1.937 98 S CA 1.625 59.939 58.200 0.191 0.000 4.228 98 S CB -1.006 62.314 63.200 0.199 0.000 0.216 98 S HN 0.897 nan 8.310 nan 0.000 0.528 99 M N 1.601 121.282 119.600 0.135 0.000 2.358 99 M HA -0.004 4.475 4.480 -0.001 0.000 0.264 99 M C 2.265 178.680 176.300 0.191 0.000 1.064 99 M CA 1.954 57.341 55.300 0.144 0.000 1.093 99 M CB -2.201 30.437 32.600 0.063 0.000 1.401 99 M HN 0.700 nan 8.290 nan 0.000 0.440 100 G N 0.227 109.107 108.800 0.133 0.000 2.446 100 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.217 100 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.217 100 G C 1.525 176.482 174.900 0.094 0.000 1.168 100 G CA 0.937 46.100 45.100 0.106 0.000 0.771 100 G HN 0.500 nan 8.290 nan 0.000 0.551 101 E N 0.236 120.486 120.200 0.084 0.000 2.047 101 E HA -0.151 4.199 4.350 -0.001 0.000 0.191 101 E C 2.175 178.851 176.600 0.128 0.000 0.987 101 E CA 0.801 57.210 56.400 0.015 0.000 0.799 101 E CB -0.463 29.193 29.700 -0.073 0.000 0.752 101 E HN 0.358 nan 8.360 nan 0.000 0.449 102 F N 1.620 121.621 119.950 0.085 0.000 2.091 102 F HA -0.206 4.321 4.527 -0.001 0.000 0.299 102 F C 2.297 178.128 175.800 0.052 0.000 1.103 102 F CA 1.595 59.677 58.000 0.137 0.000 1.228 102 F CB -0.239 38.840 39.000 0.132 0.000 0.984 102 F HN -0.004 nan 8.300 nan 0.000 0.477 103 L N -0.472 120.892 121.223 0.235 0.000 2.141 103 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 103 L C 2.382 179.205 176.870 -0.077 0.000 1.094 103 L CA 0.778 55.676 54.840 0.097 0.000 0.763 103 L CB -0.788 41.375 42.059 0.174 0.000 0.908 103 L HN 0.314 nan 8.230 nan 0.000 0.437 104 L N 0.654 121.844 121.223 -0.054 0.000 1.994 104 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 104 L C 2.628 179.380 176.870 -0.197 0.000 1.071 104 L CA 2.096 56.879 54.840 -0.096 0.000 0.745 104 L CB -0.654 41.373 42.059 -0.053 0.000 0.892 104 L HN 0.118 nan 8.230 nan 0.000 0.431 105 A N -0.687 122.014 122.820 -0.198 0.000 2.125 105 A HA 0.004 4.324 4.320 -0.001 0.000 0.219 105 A C 2.249 179.341 177.584 -0.820 0.000 1.156 105 A CA 1.381 53.256 52.037 -0.271 0.000 0.671 105 A CB -1.022 17.996 19.000 0.030 0.000 0.794 105 A HN 0.597 nan 8.150 nan 0.000 0.459 106 A N -0.333 121.863 122.820 -1.039 0.000 2.208 106 A HA 0.443 4.762 4.320 -0.001 0.000 0.209 106 A C 1.451 178.699 177.584 -0.560 0.000 1.161 106 A CA 0.657 51.892 52.037 -1.335 0.000 0.782 106 A CB -0.846 17.656 19.000 -0.831 0.000 0.816 106 A HN 0.674 nan 8.150 nan 0.000 0.477 107 G N -0.605 107.965 108.800 -0.384 0.000 2.667 107 G HA2 0.361 4.320 3.960 -0.001 0.000 0.250 107 G HA3 0.361 4.320 3.960 -0.001 0.000 0.250 107 G C 0.025 174.798 174.900 -0.212 0.000 1.212 107 G CA 0.042 45.000 45.100 -0.237 0.000 0.874 107 G HN 0.173 nan 8.290 nan 0.000 0.561 108 T N 1.576 116.045 114.554 -0.141 0.000 2.829 108 T HA 0.118 4.467 4.350 -0.001 0.000 0.293 108 T C 0.625 175.253 174.700 -0.120 0.000 0.970 108 T CA 0.060 62.099 62.100 -0.101 0.000 1.168 108 T CB 0.319 69.149 68.868 -0.062 0.000 0.911 108 T HN 0.345 nan 8.240 nan 0.000 0.535 109 K N 2.691 123.032 120.400 -0.098 0.000 2.477 109 K HA 0.213 4.532 4.320 -0.001 0.000 0.275 109 K C 1.423 177.962 176.600 -0.102 0.000 1.054 109 K CA 1.283 57.507 56.287 -0.104 0.000 1.135 109 K CB -0.544 31.918 32.500 -0.063 0.000 0.854 109 K HN 0.910 nan 8.250 nan 0.000 0.484 110 G N 2.762 111.474 108.800 -0.147 0.000 2.213 110 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.226 110 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.226 110 G C 0.308 175.137 174.900 -0.118 0.000 0.992 110 G CA 0.184 45.230 45.100 -0.091 0.000 0.632 110 G HN 0.513 nan 8.290 nan 0.000 0.511 111 K N 0.123 120.373 120.400 -0.250 0.000 2.934 111 K HA 0.347 4.666 4.320 -0.001 0.000 0.210 111 K C 0.165 176.361 176.600 -0.674 0.000 1.122 111 K CA -0.406 55.649 56.287 -0.387 0.000 1.033 111 K CB 0.767 33.239 32.500 -0.046 0.000 0.779 111 K HN 0.205 nan 8.250 nan 0.000 0.459 112 R N 0.750 120.807 120.500 -0.739 0.000 2.229 112 R HA 0.332 4.671 4.340 -0.001 0.000 0.332 112 R C -1.109 174.748 176.300 -0.737 0.000 0.989 112 R CA -0.396 55.340 56.100 -0.606 0.000 0.842 112 R CB 0.548 30.632 30.300 -0.359 0.000 1.119 112 R HN 0.045 nan 8.270 nan 0.000 0.456 113 Y N 0.725 120.808 120.300 -0.361 0.000 2.393 113 Y HA 0.663 5.213 4.550 -0.001 0.000 0.341 113 Y C 0.211 176.039 175.900 -0.120 0.000 0.988 113 Y CA -1.214 56.736 58.100 -0.250 0.000 1.078 113 Y CB 2.036 40.246 38.460 -0.417 0.000 1.203 113 Y HN 0.571 nan 8.280 nan 0.000 0.453 114 A N 3.148 126.045 122.820 0.127 0.000 2.337 114 A HA 0.756 5.076 4.320 -0.001 0.000 0.329 114 A C -1.298 176.388 177.584 0.171 0.000 1.146 114 A CA -0.621 51.492 52.037 0.127 0.000 0.800 114 A CB 0.720 19.772 19.000 0.087 0.000 1.220 114 A HN 0.641 nan 8.150 nan 0.000 0.472 115 L N 2.691 124.025 121.223 0.184 0.000 2.379 115 L HA 0.425 4.765 4.340 -0.001 0.000 0.269 115 L C -1.432 175.514 176.870 0.127 0.000 1.084 115 L CA -1.476 53.475 54.840 0.185 0.000 0.802 115 L CB 0.733 42.927 42.059 0.225 0.000 1.175 115 L HN 0.474 nan 8.230 nan 0.000 0.448 116 P HA -0.136 nan 4.420 nan 0.000 0.218 116 P C 0.164 177.321 177.300 -0.239 0.000 1.146 116 P CA 1.524 64.566 63.100 -0.095 0.000 0.813 116 P CB 0.129 31.731 31.700 -0.164 0.000 0.778 117 H N -2.270 116.863 119.070 0.105 0.000 2.528 117 H HA 0.483 5.039 4.556 -0.001 0.000 0.282 117 H C 0.584 175.978 175.328 0.110 0.000 1.097 117 H CA -0.455 55.655 56.048 0.103 0.000 1.121 117 H CB -0.161 29.651 29.762 0.085 0.000 1.590 117 H HN 0.046 nan 8.280 nan 0.000 0.553 118 A N 1.183 124.113 122.820 0.182 0.000 2.406 118 A HA 0.418 4.738 4.320 -0.001 0.000 0.243 118 A C 0.253 177.932 177.584 0.159 0.000 1.082 118 A CA -0.167 51.964 52.037 0.157 0.000 0.786 118 A CB 0.382 19.465 19.000 0.137 0.000 1.029 118 A HN 0.460 nan 8.150 nan 0.000 0.495 119 R N 0.346 120.932 120.500 0.142 0.000 2.513 119 R HA 0.489 4.829 4.340 -0.001 0.000 0.301 119 R C -1.678 174.696 176.300 0.124 0.000 0.968 119 R CA -0.587 55.623 56.100 0.184 0.000 0.872 119 R CB 1.588 31.988 30.300 0.166 0.000 1.177 119 R HN 0.591 nan 8.270 nan 0.000 0.444 120 I N 4.116 124.768 120.570 0.137 0.000 2.336 120 I HA 0.259 4.429 4.170 -0.001 0.000 0.292 120 I C -0.851 175.360 176.117 0.156 0.000 0.991 120 I CA -0.340 60.941 61.300 -0.031 0.000 1.227 120 I CB 1.352 39.082 38.000 -0.450 0.000 1.366 120 I HN 0.321 nan 8.210 nan 0.000 0.466 121 L N 7.258 128.533 121.223 0.087 0.000 2.343 121 L HA 0.529 4.869 4.340 -0.001 0.000 0.278 121 L C -0.160 176.804 176.870 0.155 0.000 0.996 121 L CA -0.168 54.777 54.840 0.175 0.000 0.831 121 L CB 1.369 43.490 42.059 0.103 0.000 1.232 121 L HN 0.490 nan 8.230 nan 0.000 0.413 122 M N 2.519 122.269 119.600 0.250 0.000 2.255 122 M HA 0.379 4.858 4.480 -0.001 0.000 0.336 122 M C -0.774 175.722 176.300 0.327 0.000 1.135 122 M CA -0.222 55.248 55.300 0.283 0.000 1.145 122 M CB 1.002 33.813 32.600 0.351 0.000 1.473 122 M HN 0.509 nan 8.290 nan 0.000 0.462 123 H N 0.582 119.768 119.070 0.194 0.000 3.029 123 H HA 0.233 4.789 4.556 -0.001 0.000 0.358 123 H C -1.333 174.116 175.328 0.202 0.000 1.129 123 H CA -0.714 55.433 56.048 0.166 0.000 1.230 123 H CB 1.436 31.272 29.762 0.123 0.000 1.827 123 H HN 0.561 nan 8.280 nan 0.000 0.530 124 Q N 6.110 125.759 119.800 -0.251 0.000 2.276 124 Q HA 0.237 4.577 4.340 -0.001 0.000 0.267 124 Q C -2.258 173.453 176.000 -0.483 0.000 1.135 124 Q CA -1.191 54.490 55.803 -0.202 0.000 0.910 124 Q CB 0.638 29.317 28.738 -0.099 0.000 1.271 124 Q HN 0.451 nan 8.270 nan 0.000 0.417 137 A N 0.940 123.760 122.820 -0.001 0.000 1.929 137 A HA -0.031 4.289 4.320 -0.001 0.000 0.216 137 A C 1.803 179.394 177.584 0.012 0.000 1.176 137 A CA 1.672 53.711 52.037 0.004 0.000 0.628 137 A CB -0.464 18.539 19.000 0.004 0.000 0.816 137 A HN 0.415 nan 8.150 nan 0.000 0.444 138 I N -0.231 120.346 120.570 0.011 0.000 2.315 138 I HA -0.206 3.963 4.170 -0.001 0.000 0.248 138 I C 2.511 178.642 176.117 0.024 0.000 1.117 138 I CA 1.390 62.699 61.300 0.015 0.000 1.404 138 I CB -0.512 37.495 38.000 0.012 0.000 1.071 138 I HN 0.371 nan 8.210 nan 0.000 0.419 139 Q N -0.249 119.563 119.800 0.020 0.000 2.124 139 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 139 Q C 2.374 178.408 176.000 0.057 0.000 0.977 139 Q CA 1.820 57.641 55.803 0.030 0.000 0.850 139 Q CB -0.271 28.470 28.738 0.005 0.000 0.901 139 Q HN 0.586 nan 8.270 nan 0.000 0.429 140 A N 1.545 124.388 122.820 0.039 0.000 1.877 140 A HA -0.253 4.066 4.320 -0.001 0.000 0.216 140 A C 1.904 179.547 177.584 0.099 0.000 1.186 140 A CA 1.766 53.839 52.037 0.061 0.000 0.620 140 A CB -0.632 18.385 19.000 0.029 0.000 0.822 140 A HN 0.580 nan 8.150 nan 0.000 0.443 141 E N -0.287 119.949 120.200 0.061 0.000 2.208 141 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 141 E C 1.871 178.498 176.600 0.044 0.000 0.988 141 E CA 1.112 57.541 56.400 0.047 0.000 0.828 141 E CB -0.417 29.299 29.700 0.027 0.000 0.763 141 E HN 0.774 nan 8.360 nan 0.000 0.478 142 Q N 0.042 119.876 119.800 0.058 0.000 2.079 142 Q HA -0.111 4.229 4.340 -0.001 0.000 0.200 142 Q C 1.966 177.997 176.000 0.050 0.000 0.974 142 Q CA 1.435 57.265 55.803 0.045 0.000 0.840 142 Q CB -0.241 28.526 28.738 0.049 0.000 0.898 142 Q HN 0.307 nan 8.270 nan 0.000 0.430 143 F N 1.395 121.318 119.950 -0.044 0.000 2.113 143 F HA -0.153 4.374 4.527 -0.001 0.000 0.297 143 F C 2.226 177.979 175.800 -0.078 0.000 1.103 143 F CA 1.275 59.237 58.000 -0.063 0.000 1.248 143 F CB -0.379 38.587 39.000 -0.056 0.000 0.999 143 F HN 0.003 nan 8.300 nan 0.000 0.475 144 A N -0.124 122.721 122.820 0.042 0.000 1.917 144 A HA -0.198 4.122 4.320 -0.001 0.000 0.219 144 A C 2.316 179.804 177.584 -0.160 0.000 1.182 144 A CA 2.227 54.230 52.037 -0.057 0.000 0.633 144 A CB -1.460 17.560 19.000 0.033 0.000 0.819 144 A HN 0.309 nan 8.150 nan 0.000 0.448 145 V N 0.869 120.710 119.914 -0.121 0.000 2.307 145 V HA -0.260 3.859 4.120 -0.001 0.000 0.245 145 V C 2.478 178.461 176.094 -0.185 0.000 1.045 145 V CA 2.017 64.247 62.300 -0.117 0.000 1.024 145 V CB -0.758 31.027 31.823 -0.064 0.000 0.651 145 V HN 0.729 nan 8.190 nan 0.000 0.449 146 I N -1.775 118.643 120.570 -0.253 0.000 2.353 146 I HA -0.131 4.038 4.170 -0.001 0.000 0.248 146 I C 2.478 178.314 176.117 -0.469 0.000 1.119 146 I CA 1.515 62.629 61.300 -0.310 0.000 1.417 146 I CB -0.775 37.051 38.000 -0.290 0.000 1.078 146 I HN 0.159 nan 8.210 nan 0.000 0.421 147 K N 2.360 122.346 120.400 -0.690 0.000 2.001 147 K HA -0.293 4.026 4.320 -0.001 0.000 0.214 147 K C 2.305 178.487 176.600 -0.696 0.000 1.050 147 K CA 2.691 58.473 56.287 -0.842 0.000 0.934 147 K CB -0.225 31.723 32.500 -0.920 0.000 0.718 147 K HN 0.371 nan 8.250 nan 0.000 0.443 148 K N 0.840 120.992 120.400 -0.413 0.000 2.074 148 K HA -0.240 4.080 4.320 -0.001 0.000 0.209 148 K C 1.995 178.508 176.600 -0.146 0.000 1.048 148 K CA 2.153 58.326 56.287 -0.190 0.000 0.926 148 K CB -0.204 32.243 32.500 -0.088 0.000 0.713 148 K HN 0.091 nan 8.250 nan 0.000 0.444 149 E N 0.481 120.571 120.200 -0.183 0.000 2.106 149 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 149 E C 1.999 178.522 176.600 -0.128 0.000 0.984 149 E CA 1.446 57.770 56.400 -0.126 0.000 0.806 149 E CB -0.167 29.463 29.700 -0.117 0.000 0.750 149 E HN 0.428 nan 8.360 nan 0.000 0.458 150 M N -0.489 118.961 119.600 -0.251 0.000 2.086 150 M HA -0.161 4.318 4.480 -0.001 0.000 0.261 150 M C 1.404 177.731 176.300 0.044 0.000 1.067 150 M CA 1.471 56.629 55.300 -0.237 0.000 1.116 150 M CB -0.300 31.991 32.600 -0.515 0.000 1.348 150 M HN 0.155 nan 8.290 nan 0.000 0.407 151 F N 0.512 120.441 119.950 -0.035 0.000 2.065 151 F HA -0.231 4.296 4.527 -0.001 0.000 0.298 151 F C 2.739 178.522 175.800 -0.029 0.000 1.112 151 F CA 1.702 59.703 58.000 0.001 0.000 1.212 151 F CB -1.523 37.468 39.000 -0.015 0.000 0.975 151 F HN 0.261 nan 8.300 nan 0.000 0.476 152 R N 0.369 120.946 120.500 0.129 0.000 2.113 152 R HA -0.213 4.127 4.340 -0.001 0.000 0.244 152 R C 2.231 178.461 176.300 -0.117 0.000 1.142 152 R CA 1.754 57.854 56.100 0.001 0.000 0.953 152 R CB -0.591 29.693 30.300 -0.026 0.000 0.860 152 R HN 0.313 nan 8.270 nan 0.000 0.438 153 L N 0.335 121.458 121.223 -0.167 0.000 2.131 153 L HA -0.135 4.204 4.340 -0.001 0.000 0.206 153 L C 2.290 178.695 176.870 -0.775 0.000 1.087 153 L CA 0.751 55.250 54.840 -0.568 0.000 0.767 153 L CB -0.503 41.208 42.059 -0.580 0.000 0.917 153 L HN 0.229 nan 8.230 nan 0.000 0.441 154 N N 0.531 119.149 118.700 -0.138 0.000 2.036 154 N HA -0.223 4.516 4.740 -0.001 0.000 0.195 154 N C 1.851 177.342 175.510 -0.033 0.000 1.037 154 N CA 1.856 54.960 53.050 0.090 0.000 0.855 154 N CB -0.256 38.448 38.487 0.361 0.000 1.033 154 N HN 0.328 nan 8.380 nan 0.000 0.423 155 A N 0.826 123.616 122.820 -0.051 0.000 1.892 155 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 155 A C 2.183 179.673 177.584 -0.157 0.000 1.188 155 A CA 1.866 53.845 52.037 -0.096 0.000 0.631 155 A CB -0.767 18.186 19.000 -0.077 0.000 0.822 155 A HN 0.516 nan 8.150 nan 0.000 0.447 156 E N -1.131 118.925 120.200 -0.240 0.000 2.038 156 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 156 E C 1.763 178.274 176.600 -0.147 0.000 1.000 156 E CA 1.476 57.731 56.400 -0.241 0.000 0.803 156 E CB -0.239 29.257 29.700 -0.340 0.000 0.750 156 E HN 0.569 nan 8.360 nan 0.000 0.448 157 F N 0.657 120.532 119.950 -0.124 0.000 2.126 157 F HA -0.192 4.334 4.527 -0.001 0.000 0.299 157 F C 2.817 178.511 175.800 -0.176 0.000 1.096 157 F CA 1.767 59.676 58.000 -0.151 0.000 1.255 157 F CB -1.309 37.577 39.000 -0.190 0.000 0.997 157 F HN 0.185 nan 8.300 nan 0.000 0.479 158 T N -4.072 110.466 114.554 -0.028 0.000 3.051 158 T HA 0.407 4.757 4.350 -0.001 0.000 0.255 158 T C 1.814 176.353 174.700 -0.269 0.000 1.085 158 T CA 0.615 62.581 62.100 -0.223 0.000 1.109 158 T CB -0.001 68.644 68.868 -0.370 0.000 0.921 158 T HN 0.474 nan 8.240 nan 0.000 0.488 159 G N 1.179 109.859 108.800 -0.199 0.000 2.143 159 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.249 159 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.249 159 G C -0.072 174.693 174.900 -0.226 0.000 0.981 159 G CA -0.063 44.923 45.100 -0.190 0.000 0.665 159 G HN 0.612 nan 8.290 nan 0.000 0.528 160 Q N 0.128 119.763 119.800 -0.274 0.000 2.212 160 Q HA 0.509 4.848 4.340 -0.001 0.000 0.238 160 Q C -2.295 173.602 176.000 -0.171 0.000 0.955 160 Q CA -1.629 54.005 55.803 -0.282 0.000 0.906 160 Q CB 0.948 29.442 28.738 -0.407 0.000 1.215 160 Q HN 0.250 nan 8.270 nan 0.000 0.478 161 P HA 0.190 nan 4.420 nan 0.000 0.274 161 P C 0.701 177.948 177.300 -0.088 0.000 1.231 161 P CA -0.193 62.849 63.100 -0.097 0.000 0.790 161 P CB 0.634 32.286 31.700 -0.080 0.000 0.951 162 I N 1.174 121.700 120.570 -0.073 0.000 2.087 162 I HA -0.322 3.848 4.170 -0.001 0.000 0.240 162 I C 2.209 178.255 176.117 -0.118 0.000 1.054 162 I CA 1.710 62.966 61.300 -0.074 0.000 1.311 162 I CB -0.754 37.224 38.000 -0.037 0.000 1.024 162 I HN 0.481 nan 8.210 nan 0.000 0.402 163 E N 1.384 121.529 120.200 -0.091 0.000 2.171 163 E HA -0.304 4.045 4.350 -0.001 0.000 0.197 163 E C 2.103 178.649 176.600 -0.089 0.000 0.997 163 E CA 1.429 57.774 56.400 -0.092 0.000 0.810 163 E CB -0.705 28.960 29.700 -0.058 0.000 0.738 163 E HN 0.569 nan 8.360 nan 0.000 0.467 164 R N 0.127 120.588 120.500 -0.065 0.000 2.161 164 R HA 0.024 4.363 4.340 -0.001 0.000 0.213 164 R C 2.248 178.558 176.300 0.017 0.000 1.055 164 R CA 0.239 56.332 56.100 -0.013 0.000 0.996 164 R CB 0.117 30.422 30.300 0.008 0.000 0.901 164 R HN 0.101 nan 8.270 nan 0.000 0.456 165 I N 1.543 122.086 120.570 -0.046 0.000 2.202 165 I HA -0.223 3.947 4.170 -0.001 0.000 0.242 165 I C 1.904 177.836 176.117 -0.308 0.000 1.091 165 I CA 1.502 62.769 61.300 -0.055 0.000 1.368 165 I CB -1.042 36.928 38.000 -0.050 0.000 1.058 165 I HN 0.220 nan 8.210 nan 0.000 0.410 166 E N 1.152 121.031 120.200 -0.536 0.000 2.051 166 E HA -0.180 4.170 4.350 -0.001 0.000 0.192 166 E C 2.297 178.737 176.600 -0.266 0.000 0.991 166 E CA 1.459 57.436 56.400 -0.705 0.000 0.799 166 E CB -0.200 29.172 29.700 -0.547 0.000 0.748 166 E HN 0.460 nan 8.360 nan 0.000 0.449 167 A N 1.803 124.541 122.820 -0.137 0.000 1.930 167 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 167 A C 1.691 179.276 177.584 0.001 0.000 1.175 167 A CA 1.613 53.623 52.037 -0.045 0.000 0.627 167 A CB -0.248 18.738 19.000 -0.024 0.000 0.815 167 A HN 0.074 nan 8.150 nan 0.000 0.443 168 D N -0.445 119.973 120.400 0.029 0.000 2.183 168 D HA -0.024 4.616 4.640 -0.001 0.000 0.203 168 D C 2.178 178.544 176.300 0.109 0.000 0.969 168 D CA 1.263 55.316 54.000 0.088 0.000 0.842 168 D CB -0.116 40.793 40.800 0.183 0.000 0.957 168 D HN 0.362 nan 8.370 nan 0.000 0.484 169 S N 0.483 116.235 115.700 0.086 0.000 2.371 169 S HA -0.161 4.308 4.470 -0.001 0.000 0.224 169 S C 1.596 176.264 174.600 0.114 0.000 1.029 169 S CA 1.089 59.376 58.200 0.144 0.000 0.978 169 S CB -0.167 63.145 63.200 0.187 0.000 0.833 169 S HN 0.265 nan 8.310 nan 0.000 0.466 170 D N 1.543 121.982 120.400 0.064 0.000 2.182 170 D HA -0.172 4.467 4.640 -0.001 0.000 0.201 170 D C 1.901 178.241 176.300 0.067 0.000 0.986 170 D CA 1.112 55.148 54.000 0.060 0.000 0.847 170 D CB 0.050 40.870 40.800 0.034 0.000 0.942 170 D HN 0.505 nan 8.370 nan 0.000 0.467 171 R N -1.097 119.445 120.500 0.070 0.000 2.334 171 R HA 0.240 4.580 4.340 -0.001 0.000 0.212 171 R C -0.066 176.296 176.300 0.103 0.000 0.897 171 R CA 0.250 56.392 56.100 0.071 0.000 1.056 171 R CB 0.083 30.410 30.300 0.044 0.000 1.046 171 R HN -0.199 nan 8.270 nan 0.000 0.513 172 D N 1.173 121.660 120.400 0.144 0.000 2.767 172 D HA -0.158 4.482 4.640 -0.001 0.000 0.239 172 D C -0.921 175.484 176.300 0.175 0.000 1.103 172 D CA 0.670 54.787 54.000 0.195 0.000 0.710 172 D CB -0.608 40.307 40.800 0.193 0.000 1.084 172 D HN 0.463 nan 8.370 nan 0.000 0.435 173 R N 0.993 121.558 120.500 0.108 0.000 2.489 173 R HA 0.195 4.534 4.340 -0.001 0.000 0.287 173 R C 0.502 176.794 176.300 -0.014 0.000 1.053 173 R CA -0.010 56.062 56.100 -0.047 0.000 1.036 173 R CB 0.426 30.619 30.300 -0.178 0.000 0.966 173 R HN 0.320 nan 8.270 nan 0.000 0.432 174 W N 4.704 125.826 121.300 -0.296 0.000 2.719 174 W HA 0.515 5.175 4.660 -0.001 0.000 0.352 174 W C -1.975 174.291 176.519 -0.421 0.000 1.085 174 W CA -1.378 55.843 57.345 -0.207 0.000 1.187 174 W CB 0.451 29.870 29.460 -0.068 0.000 1.417 174 W HN 0.339 nan 8.180 nan 0.000 0.557 175 F N 1.423 121.416 119.950 0.072 0.000 2.556 175 F HA 0.371 4.897 4.527 -0.001 0.000 0.314 175 F C 1.027 176.874 175.800 0.078 0.000 1.106 175 F CA -0.751 57.211 58.000 -0.062 0.000 0.911 175 F CB 2.249 41.239 39.000 -0.016 0.000 1.190 175 F HN 0.353 nan 8.300 nan 0.000 0.448 176 T N -0.881 113.767 114.554 0.158 0.000 2.788 176 T HA 0.480 4.830 4.350 -0.001 0.000 0.280 176 T C 1.277 176.084 174.700 0.179 0.000 0.984 176 T CA -0.136 62.077 62.100 0.189 0.000 0.972 176 T CB 1.254 70.181 68.868 0.099 0.000 1.039 176 T HN 0.700 nan 8.240 nan 0.000 0.530 177 A N 0.864 123.761 122.820 0.129 0.000 1.892 177 A HA 0.063 4.382 4.320 -0.001 0.000 0.218 177 A C 2.698 180.341 177.584 0.097 0.000 1.188 177 A CA 2.380 54.476 52.037 0.099 0.000 0.631 177 A CB -1.713 17.321 19.000 0.057 0.000 0.822 177 A HN 1.279 nan 8.150 nan 0.000 0.447 178 A N -0.308 122.558 122.820 0.077 0.000 1.859 178 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 178 A C 1.921 179.572 177.584 0.111 0.000 1.198 178 A CA 1.928 54.008 52.037 0.071 0.000 0.629 178 A CB -0.768 18.259 19.000 0.045 0.000 0.830 178 A HN 0.640 nan 8.150 nan 0.000 0.446 179 E N -0.589 119.701 120.200 0.150 0.000 2.204 179 E HA -0.081 4.268 4.350 -0.001 0.000 0.195 179 E C 2.126 178.957 176.600 0.384 0.000 0.990 179 E CA 0.849 57.403 56.400 0.257 0.000 0.821 179 E CB -0.240 29.594 29.700 0.224 0.000 0.750 179 E HN 0.643 nan 8.360 nan 0.000 0.477 180 A N 0.595 123.588 122.820 0.290 0.000 2.016 180 A HA -0.077 4.242 4.320 -0.001 0.000 0.217 180 A C 2.030 179.716 177.584 0.169 0.000 1.162 180 A CA 0.512 52.687 52.037 0.229 0.000 0.662 180 A CB -0.199 18.898 19.000 0.162 0.000 0.812 180 A HN 0.198 nan 8.150 nan 0.000 0.450 181 L N -0.209 121.078 121.223 0.105 0.000 2.072 181 L HA -0.070 4.269 4.340 -0.001 0.000 0.205 181 L C 2.142 179.015 176.870 0.005 0.000 1.079 181 L CA 1.973 56.831 54.840 0.029 0.000 0.752 181 L CB -0.561 41.508 42.059 0.017 0.000 0.906 181 L HN 0.294 nan 8.230 nan 0.000 0.436 182 E N -0.974 119.258 120.200 0.053 0.000 2.085 182 E HA -0.295 4.055 4.350 -0.001 0.000 0.194 182 E C 2.165 178.769 176.600 0.006 0.000 0.994 182 E CA 1.690 58.115 56.400 0.041 0.000 0.801 182 E CB -0.579 29.179 29.700 0.097 0.000 0.743 182 E HN 0.614 nan 8.360 nan 0.000 0.453 183 Y N -0.176 120.044 120.300 -0.133 0.000 2.263 183 Y HA -0.048 4.501 4.550 -0.001 0.000 0.292 183 Y C 1.594 177.228 175.900 -0.443 0.000 1.130 183 Y CA 1.949 59.873 58.100 -0.293 0.000 1.179 183 Y CB 0.314 38.471 38.460 -0.504 0.000 0.998 183 Y HN 0.187 nan 8.280 nan 0.000 0.532 184 G N -2.730 105.888 108.800 -0.303 0.000 2.198 184 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.156 184 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.156 184 G C 0.688 175.417 174.900 -0.286 0.000 1.012 184 G CA 0.070 44.982 45.100 -0.314 0.000 0.692 184 G HN 0.287 nan 8.290 nan 0.000 0.492 185 F N 0.932 120.834 119.950 -0.080 0.000 2.186 185 F HA 0.286 4.813 4.527 -0.001 0.000 0.299 185 F C 1.755 177.458 175.800 -0.162 0.000 1.090 185 F CA 1.572 59.501 58.000 -0.119 0.000 1.307 185 F CB -0.269 38.632 39.000 -0.165 0.000 1.019 185 F HN 0.378 nan 8.300 nan 0.000 0.489 186 V N -3.991 115.927 119.914 0.007 0.000 3.102 186 V HA 0.466 4.586 4.120 -0.001 0.000 0.312 186 V C -0.040 175.913 176.094 -0.234 0.000 1.135 186 V CA -0.898 61.327 62.300 -0.125 0.000 1.022 186 V CB 2.035 33.811 31.823 -0.078 0.000 1.056 186 V HN -0.091 nan 8.190 nan 0.000 0.436 187 D N -0.634 119.521 120.400 -0.408 0.000 2.380 187 D HA 0.189 4.829 4.640 -0.001 0.000 0.212 187 D C -0.037 175.748 176.300 -0.859 0.000 1.021 187 D CA 1.092 54.703 54.000 -0.648 0.000 0.884 187 D CB 0.419 40.735 40.800 -0.807 0.000 1.001 187 D HN 0.835 nan 8.370 nan 0.000 0.506 188 H N -1.004 117.953 119.070 -0.189 0.000 2.895 188 H HA 0.510 5.066 4.556 -0.001 0.000 0.373 188 H C -0.696 174.657 175.328 0.042 0.000 1.174 188 H CA -0.662 55.361 56.048 -0.042 0.000 1.144 188 H CB 2.254 32.038 29.762 0.037 0.000 1.793 188 H HN -0.231 nan 8.280 nan 0.000 0.551 189 I N 2.630 123.318 120.570 0.197 0.000 2.355 189 I HA 0.267 4.436 4.170 -0.001 0.000 0.288 189 I C -0.594 175.630 176.117 0.179 0.000 0.999 189 I CA -0.345 61.052 61.300 0.162 0.000 1.163 189 I CB 1.232 39.289 38.000 0.095 0.000 1.316 189 I HN 0.371 nan 8.210 nan 0.000 0.454 190 I N 6.032 126.719 120.570 0.196 0.000 2.359 190 I HA 0.422 4.592 4.170 -0.001 0.000 0.294 190 I C -0.122 176.065 176.117 0.117 0.000 0.987 190 I CA 0.322 61.716 61.300 0.157 0.000 1.225 190 I CB 1.202 39.291 38.000 0.148 0.000 1.366 190 I HN 0.561 nan 8.210 nan 0.000 0.466 191 T N 0.000 114.605 114.554 0.086 0.000 3.816 191 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 191 T CA 0.000 62.145 62.100 0.074 0.000 1.349 191 T CB 0.000 68.906 68.868 0.063 0.000 0.612 191 T HN 0.000 nan 8.240 nan 0.000 0.658