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 3hiu_1_A DATA FIRST_RESID 5 DATA SEQUENCE QSRERLVKWL QDAYAXEKEA ETXXAAXASR IEHYPELKRR IEQHVEETQQ DATA SEQUENCE QSAGVQRCLE LLNGSIPTAX XXXXXXXXXX XXXXXXXXTD EVTKGVGISY DATA SEQUENCE AFEHLEIASY RALVVAARSA GEQEVAQICE DILQQEIEXA EWLIEHQEAI DATA SEQUENCE VVAFLEREQL 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.935 176.000 -0.108 0.000 1.003 5 Q CA 0.000 55.755 55.803 -0.080 0.000 1.022 5 Q CB 0.000 28.695 28.738 -0.071 0.000 1.108 6 S N 0.783 116.429 115.700 -0.090 0.000 2.365 6 S HA -0.268 4.201 4.470 -0.002 0.000 0.225 6 S C 1.922 176.456 174.600 -0.111 0.000 1.039 6 S CA 1.366 59.506 58.200 -0.100 0.000 1.033 6 S CB -0.506 62.656 63.200 -0.064 0.000 0.887 6 S HN 0.508 nan 8.310 nan 0.000 0.447 7 R N 1.252 121.702 120.500 -0.083 0.000 2.096 7 R HA -0.059 4.280 4.340 -0.002 0.000 0.235 7 R C 1.721 177.963 176.300 -0.098 0.000 1.127 7 R CA 1.566 57.622 56.100 -0.075 0.000 0.968 7 R CB -0.188 30.081 30.300 -0.052 0.000 0.861 7 R HN 0.371 nan 8.270 nan 0.000 0.440 8 E N 0.084 120.218 120.200 -0.111 0.000 2.371 8 E HA -0.107 4.242 4.350 -0.002 0.000 0.194 8 E C 1.735 178.221 176.600 -0.190 0.000 1.012 8 E CA 0.500 56.828 56.400 -0.120 0.000 0.860 8 E CB 0.067 29.711 29.700 -0.094 0.000 0.811 8 E HN 0.213 nan 8.360 nan 0.000 0.502 9 R N 0.972 121.306 120.500 -0.277 0.000 2.080 9 R HA -0.011 4.328 4.340 -0.002 0.000 0.222 9 R C 2.123 178.099 176.300 -0.540 0.000 1.107 9 R CA 0.543 56.333 56.100 -0.517 0.000 0.980 9 R CB -0.747 29.172 30.300 -0.635 0.000 0.879 9 R HN 0.155 nan 8.270 nan 0.000 0.439 10 L N 0.163 121.201 121.223 -0.308 0.000 2.012 10 L HA -0.093 4.246 4.340 -0.002 0.000 0.210 10 L C 1.917 178.749 176.870 -0.064 0.000 1.073 10 L CA 1.745 56.502 54.840 -0.139 0.000 0.748 10 L CB -0.701 41.319 42.059 -0.066 0.000 0.891 10 L HN 0.088 nan 8.230 nan 0.000 0.431 11 V N 0.066 119.933 119.914 -0.079 0.000 2.343 11 V HA -0.297 3.822 4.120 -0.002 0.000 0.247 11 V C 2.716 178.797 176.094 -0.022 0.000 1.051 11 V CA 2.070 64.347 62.300 -0.039 0.000 1.036 11 V CB -0.789 31.005 31.823 -0.049 0.000 0.654 11 V HN 0.533 nan 8.190 nan 0.000 0.451 12 K N -1.075 119.277 120.400 -0.079 0.000 2.026 12 K HA -0.220 4.099 4.320 -0.002 0.000 0.208 12 K C 2.032 178.722 176.600 0.149 0.000 1.048 12 K CA 2.010 58.281 56.287 -0.025 0.000 0.929 12 K CB -0.189 32.237 32.500 -0.123 0.000 0.713 12 K HN 0.527 nan 8.250 nan 0.000 0.439 13 W N 1.209 122.499 121.300 -0.017 0.000 2.467 13 W HA 0.006 4.665 4.660 -0.002 0.000 0.275 13 W C 1.901 178.403 176.519 -0.028 0.000 1.239 13 W CA 0.229 57.555 57.345 -0.033 0.000 1.266 13 W CB -0.797 28.640 29.460 -0.040 0.000 1.112 13 W HN 0.086 nan 8.180 nan 0.000 0.576 14 L N -0.012 121.334 121.223 0.205 0.000 2.046 14 L HA -0.243 4.096 4.340 -0.002 0.000 0.208 14 L C 2.552 179.504 176.870 0.137 0.000 1.077 14 L CA 1.403 56.331 54.840 0.146 0.000 0.747 14 L CB -0.757 41.365 42.059 0.104 0.000 0.896 14 L HN -0.003 nan 8.230 nan 0.000 0.432 15 Q N -0.232 119.633 119.800 0.109 0.000 2.050 15 Q HA -0.228 4.111 4.340 -0.002 0.000 0.202 15 Q C 1.873 177.955 176.000 0.137 0.000 0.980 15 Q CA 1.757 57.619 55.803 0.099 0.000 0.840 15 Q CB -0.071 28.701 28.738 0.057 0.000 0.898 15 Q HN 0.459 nan 8.270 nan 0.000 0.424 16 D N 0.343 120.816 120.400 0.121 0.000 2.106 16 D HA -0.195 4.444 4.640 -0.002 0.000 0.191 16 D C 1.737 178.068 176.300 0.053 0.000 0.997 16 D CA 1.626 55.674 54.000 0.080 0.000 0.834 16 D CB -0.331 40.500 40.800 0.052 0.000 0.956 16 D HN 0.299 nan 8.370 nan 0.000 0.448 17 A N -0.209 122.623 122.820 0.020 0.000 1.972 17 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 17 A C 2.171 179.804 177.584 0.081 0.000 1.169 17 A CA 1.207 53.212 52.037 -0.054 0.000 0.635 17 A CB -0.951 17.930 19.000 -0.198 0.000 0.810 17 A HN 0.365 nan 8.150 nan 0.000 0.446 18 Y N 0.713 121.036 120.300 0.039 0.000 2.200 18 Y HA 0.160 4.709 4.550 -0.002 0.000 0.290 18 Y C 1.730 177.660 175.900 0.051 0.000 1.137 18 Y CA 0.371 58.505 58.100 0.057 0.000 1.163 18 Y CB -0.484 38.005 38.460 0.049 0.000 0.988 18 Y HN 0.393 nan 8.280 nan 0.000 0.518 22 K N 1.204 121.508 120.400 -0.159 0.000 2.228 22 K HA -0.059 4.260 4.320 -0.002 0.000 0.202 22 K C 1.884 178.425 176.600 -0.099 0.000 1.051 22 K CA 1.236 57.420 56.287 -0.171 0.000 0.960 22 K CB 0.353 32.723 32.500 -0.218 0.000 0.743 22 K HN -0.046 nan 8.250 nan 0.000 0.458 23 E N 1.841 122.007 120.200 -0.057 0.000 2.072 23 E HA -0.099 4.250 4.350 -0.002 0.000 0.190 23 E C 1.817 178.300 176.600 -0.196 0.000 0.982 23 E CA 1.474 57.821 56.400 -0.088 0.000 0.803 23 E CB -0.199 29.482 29.700 -0.032 0.000 0.755 23 E HN 0.176 nan 8.360 nan 0.000 0.453 24 A N 1.261 123.981 122.820 -0.166 0.000 1.873 24 A HA -0.297 4.022 4.320 -0.002 0.000 0.218 24 A C 2.282 179.756 177.584 -0.183 0.000 1.193 24 A CA 2.132 54.016 52.037 -0.255 0.000 0.629 24 A CB -1.006 18.063 19.000 0.114 0.000 0.826 24 A HN 0.550 nan 8.150 nan 0.000 0.447 25 E N -0.653 119.468 120.200 -0.132 0.000 2.118 25 E HA -0.129 4.220 4.350 -0.002 0.000 0.195 25 E C 0.792 177.324 176.600 -0.115 0.000 0.992 25 E CA 1.372 57.696 56.400 -0.126 0.000 0.804 25 E CB -0.189 29.438 29.700 -0.121 0.000 0.741 25 E HN 0.501 nan 8.360 nan 0.000 0.458 33 S N -0.217 115.477 115.700 -0.009 0.000 2.517 33 S HA 0.135 4.604 4.470 -0.002 0.000 0.214 33 S C 1.451 176.049 174.600 -0.004 0.000 0.991 33 S CA 0.568 58.763 58.200 -0.009 0.000 0.906 33 S CB -0.168 63.024 63.200 -0.014 0.000 0.789 33 S HN 0.477 nan 8.310 nan 0.000 0.513 34 R N 0.561 121.064 120.500 0.005 0.000 2.246 34 R HA 0.386 4.725 4.340 -0.002 0.000 0.199 34 R C 0.070 176.385 176.300 0.024 0.000 0.984 34 R CA 0.176 56.283 56.100 0.013 0.000 1.015 34 R CB -0.167 30.145 30.300 0.020 0.000 0.930 34 R HN 0.417 nan 8.270 nan 0.000 0.475 35 I N 1.749 122.340 120.570 0.036 0.000 2.556 35 I HA -0.046 4.123 4.170 -0.002 0.000 0.284 35 I C 0.595 176.703 176.117 -0.015 0.000 1.114 35 I CA 0.653 61.997 61.300 0.073 0.000 1.418 35 I CB 1.075 39.144 38.000 0.116 0.000 1.394 35 I HN 0.205 nan 8.210 nan 0.000 0.552 36 E N 2.733 122.858 120.200 -0.125 0.000 2.536 36 E HA 0.103 4.452 4.350 -0.002 0.000 0.220 36 E C 0.264 176.604 176.600 -0.433 0.000 0.876 36 E CA 0.102 56.291 56.400 -0.352 0.000 1.190 36 E CB 0.578 29.907 29.700 -0.620 0.000 1.191 36 E HN 0.707 nan 8.360 nan 0.000 0.557 37 H N -1.117 117.897 119.070 -0.093 0.000 3.052 37 H HA 0.231 4.787 4.556 -0.001 0.000 0.257 37 H C -0.945 173.987 175.328 -0.660 0.000 1.193 37 H CA -0.183 55.628 56.048 -0.395 0.000 1.072 37 H CB 0.652 30.088 29.762 -0.543 0.000 1.685 37 H HN 0.000 nan 8.280 nan 0.000 0.630 38 Y N -0.029 120.368 120.300 0.160 0.000 2.662 38 Y HA 0.244 4.792 4.550 -0.002 0.000 0.358 38 Y C -2.146 173.834 175.900 0.134 0.000 1.041 38 Y CA -2.729 55.465 58.100 0.157 0.000 1.184 38 Y CB 0.931 39.492 38.460 0.168 0.000 1.114 38 Y HN 0.077 nan 8.280 nan 0.000 0.650 39 P HA -0.184 nan 4.420 nan 0.000 0.216 39 P C 1.290 178.687 177.300 0.162 0.000 1.153 39 P CA 1.670 64.853 63.100 0.139 0.000 0.858 39 P CB 0.579 32.342 31.700 0.104 0.000 0.789 40 E N -0.577 119.769 120.200 0.243 0.000 2.047 40 E HA -0.143 4.206 4.350 -0.002 0.000 0.191 40 E C 2.021 178.762 176.600 0.236 0.000 0.987 40 E CA 0.781 57.358 56.400 0.296 0.000 0.799 40 E CB -1.259 28.723 29.700 0.469 0.000 0.752 40 E HN 0.186 nan 8.360 nan 0.000 0.449 41 L N 1.986 123.427 121.223 0.364 0.000 1.970 41 L HA -0.187 4.152 4.340 -0.002 0.000 0.212 41 L C 2.382 179.247 176.870 -0.008 0.000 1.071 41 L CA 2.101 57.079 54.840 0.229 0.000 0.751 41 L CB -0.566 41.680 42.059 0.311 0.000 0.889 41 L HN -0.011 nan 8.230 nan 0.000 0.432 42 K N -0.818 119.622 120.400 0.067 0.000 2.074 42 K HA -0.247 4.072 4.320 -0.002 0.000 0.209 42 K C 2.437 179.007 176.600 -0.051 0.000 1.048 42 K CA 1.542 57.839 56.287 0.015 0.000 0.926 42 K CB -0.270 32.258 32.500 0.047 0.000 0.713 42 K HN 0.271 nan 8.250 nan 0.000 0.444 43 R N 0.533 121.002 120.500 -0.053 0.000 2.189 43 R HA -0.086 4.253 4.340 -0.002 0.000 0.218 43 R C 2.144 178.330 176.300 -0.190 0.000 1.074 43 R CA 0.951 57.002 56.100 -0.082 0.000 0.991 43 R CB -0.024 30.258 30.300 -0.030 0.000 0.883 43 R HN 0.074 nan 8.270 nan 0.000 0.457 44 R N 0.810 121.094 120.500 -0.360 0.000 2.080 44 R HA 0.093 4.432 4.340 -0.002 0.000 0.222 44 R C 2.143 178.203 176.300 -0.400 0.000 1.107 44 R CA 1.189 56.915 56.100 -0.623 0.000 0.980 44 R CB -0.643 28.738 30.300 -1.532 0.000 0.879 44 R HN 0.194 nan 8.270 nan 0.000 0.439 45 I N 0.757 121.155 120.570 -0.287 0.000 2.179 45 I HA -0.270 3.899 4.170 -0.002 0.000 0.242 45 I C 2.061 178.131 176.117 -0.078 0.000 1.088 45 I CA 1.727 62.946 61.300 -0.134 0.000 1.357 45 I CB -0.435 37.517 38.000 -0.080 0.000 1.051 45 I HN 0.284 nan 8.210 nan 0.000 0.409 46 E N 0.607 120.756 120.200 -0.085 0.000 2.068 46 E HA -0.382 3.967 4.350 -0.002 0.000 0.207 46 E C 2.154 178.720 176.600 -0.057 0.000 1.032 46 E CA 2.045 58.407 56.400 -0.062 0.000 0.839 46 E CB -0.350 29.316 29.700 -0.057 0.000 0.758 46 E HN 0.528 nan 8.360 nan 0.000 0.457 47 Q N 0.038 119.794 119.800 -0.074 0.000 2.217 47 Q HA -0.284 4.055 4.340 -0.002 0.000 0.209 47 Q C 1.901 177.904 176.000 0.004 0.000 0.988 47 Q CA 1.842 57.611 55.803 -0.055 0.000 0.878 47 Q CB -0.120 28.560 28.738 -0.098 0.000 0.909 47 Q HN 0.326 nan 8.270 nan 0.000 0.424 48 H N -0.870 118.126 119.070 -0.125 0.000 2.525 48 H HA 0.100 4.655 4.556 -0.002 0.000 0.275 48 H C 1.735 177.021 175.328 -0.071 0.000 0.984 48 H CA 0.872 56.861 56.048 -0.097 0.000 1.264 48 H CB 0.219 29.918 29.762 -0.106 0.000 1.432 48 H HN 0.095 nan 8.280 nan 0.000 0.549 49 V N 0.605 120.476 119.914 -0.071 0.000 2.568 49 V HA -0.207 3.911 4.120 -0.002 0.000 0.253 49 V C 1.823 177.845 176.094 -0.120 0.000 1.072 49 V CA 2.162 64.395 62.300 -0.111 0.000 1.084 49 V CB -0.182 31.597 31.823 -0.074 0.000 0.676 49 V HN 0.537 nan 8.190 nan 0.000 0.469 50 E N -0.825 119.319 120.200 -0.094 0.000 2.244 50 E HA -0.055 4.294 4.350 -0.002 0.000 0.196 50 E C 2.123 178.672 176.600 -0.086 0.000 0.939 50 E CA 0.246 56.599 56.400 -0.078 0.000 0.884 50 E CB 0.049 29.720 29.700 -0.049 0.000 0.850 50 E HN 0.660 nan 8.360 nan 0.000 0.481 51 E N 0.742 120.896 120.200 -0.077 0.000 2.130 51 E HA -0.190 4.159 4.350 -0.002 0.000 0.196 51 E C 1.963 178.471 176.600 -0.153 0.000 0.998 51 E CA 1.492 57.856 56.400 -0.060 0.000 0.806 51 E CB -0.100 29.658 29.700 0.098 0.000 0.738 51 E HN 0.068 nan 8.360 nan 0.000 0.459 52 T N 0.705 115.087 114.554 -0.287 0.000 2.737 52 T HA -0.170 4.179 4.350 -0.002 0.000 0.265 52 T C 1.805 176.415 174.700 -0.150 0.000 1.038 52 T CA 1.250 63.188 62.100 -0.270 0.000 1.144 52 T CB -0.104 68.573 68.868 -0.318 0.000 0.866 52 T HN 0.169 nan 8.240 nan 0.000 0.434 53 Q N 0.321 120.046 119.800 -0.125 0.000 2.181 53 Q HA -0.099 4.240 4.340 -0.002 0.000 0.205 53 Q C 2.461 178.427 176.000 -0.057 0.000 0.980 53 Q CA 1.021 56.773 55.803 -0.086 0.000 0.862 53 Q CB 0.001 28.698 28.738 -0.069 0.000 0.905 53 Q HN 0.416 nan 8.270 nan 0.000 0.429 54 Q N -0.071 119.696 119.800 -0.055 0.000 2.378 54 Q HA -0.080 4.259 4.340 -0.002 0.000 0.205 54 Q C 1.609 177.592 176.000 -0.028 0.000 0.954 54 Q CA 0.851 56.635 55.803 -0.032 0.000 0.901 54 Q CB 0.187 28.907 28.738 -0.030 0.000 0.981 54 Q HN 0.536 nan 8.270 nan 0.000 0.483 55 Q N 0.375 120.146 119.800 -0.048 0.000 1.969 55 Q HA -0.098 4.241 4.340 -0.002 0.000 0.198 55 Q C 2.291 178.305 176.000 0.023 0.000 0.978 55 Q CA 1.760 57.541 55.803 -0.035 0.000 0.830 55 Q CB -0.057 28.645 28.738 -0.061 0.000 0.896 55 Q HN 0.427 nan 8.270 nan 0.000 0.431 56 S N 0.749 116.449 115.700 0.001 0.000 2.383 56 S HA -0.145 4.324 4.470 -0.002 0.000 0.229 56 S C 2.154 176.866 174.600 0.185 0.000 1.030 56 S CA 1.021 59.238 58.200 0.028 0.000 1.002 56 S CB -0.412 62.604 63.200 -0.307 0.000 0.829 56 S HN 0.381 nan 8.310 nan 0.000 0.467 57 A N 1.746 124.632 122.820 0.111 0.000 1.972 57 A HA 0.213 4.531 4.320 -0.002 0.000 0.219 57 A C 2.341 179.990 177.584 0.109 0.000 1.169 57 A CA 1.534 53.650 52.037 0.131 0.000 0.635 57 A CB -1.638 17.402 19.000 0.066 0.000 0.810 57 A HN 0.670 nan 8.150 nan 0.000 0.446 58 G N -0.716 108.134 108.800 0.082 0.000 2.394 58 G HA2 -0.046 3.912 3.960 -0.002 0.000 0.215 58 G HA3 -0.046 3.912 3.960 -0.002 0.000 0.215 58 G C 1.490 176.448 174.900 0.097 0.000 1.165 58 G CA 1.035 46.174 45.100 0.065 0.000 0.784 58 G HN 0.282 nan 8.290 nan 0.000 0.535 59 V N 0.833 120.838 119.914 0.153 0.000 2.332 59 V HA -0.287 3.832 4.120 -0.002 0.000 0.248 59 V C 2.805 178.993 176.094 0.156 0.000 1.055 59 V CA 2.452 64.871 62.300 0.198 0.000 1.038 59 V CB -0.461 31.547 31.823 0.309 0.000 0.651 59 V HN 0.574 nan 8.190 nan 0.000 0.450 60 Q N -0.078 119.829 119.800 0.178 0.000 2.084 60 Q HA -0.221 4.118 4.340 -0.002 0.000 0.202 60 Q C 2.443 178.451 176.000 0.013 0.000 0.978 60 Q CA 1.626 57.450 55.803 0.035 0.000 0.844 60 Q CB -0.147 28.633 28.738 0.070 0.000 0.898 60 Q HN 0.522 nan 8.270 nan 0.000 0.426 61 R N -0.448 120.077 120.500 0.042 0.000 2.159 61 R HA -0.147 4.192 4.340 -0.002 0.000 0.237 61 R C 2.320 178.631 176.300 0.018 0.000 1.131 61 R CA 1.340 57.455 56.100 0.024 0.000 0.982 61 R CB -0.344 29.973 30.300 0.029 0.000 0.868 61 R HN 0.424 nan 8.270 nan 0.000 0.453 62 C N 0.228 119.547 119.300 0.032 0.000 2.457 62 C HA 0.031 4.490 4.460 -0.002 0.000 0.278 62 C C 2.589 177.585 174.990 0.010 0.000 1.309 62 C CA 0.217 59.253 59.018 0.030 0.000 1.735 62 C CB -0.710 27.065 27.740 0.057 0.000 1.992 62 C HN 0.440 nan 8.230 nan 0.000 0.493 63 L N 0.615 121.834 121.223 -0.006 0.000 2.093 63 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 63 L C 2.562 179.406 176.870 -0.044 0.000 1.085 63 L CA 1.518 56.334 54.840 -0.039 0.000 0.755 63 L CB -0.576 41.425 42.059 -0.097 0.000 0.904 63 L HN 0.465 nan 8.230 nan 0.000 0.435 64 E N -0.102 120.075 120.200 -0.039 0.000 2.152 64 E HA -0.228 4.121 4.350 -0.002 0.000 0.192 64 E C 2.053 178.641 176.600 -0.020 0.000 0.983 64 E CA 0.815 57.195 56.400 -0.032 0.000 0.818 64 E CB -0.052 29.631 29.700 -0.027 0.000 0.758 64 E HN 0.296 nan 8.360 nan 0.000 0.467 65 L N 0.573 121.789 121.223 -0.012 0.000 2.046 65 L HA -0.118 4.221 4.340 -0.002 0.000 0.208 65 L C 1.683 178.546 176.870 -0.011 0.000 1.077 65 L CA 1.674 56.510 54.840 -0.008 0.000 0.747 65 L CB -0.020 42.039 42.059 -0.000 0.000 0.896 65 L HN 0.043 nan 8.230 nan 0.000 0.432 66 L N 0.127 121.342 121.223 -0.014 0.000 2.653 66 L HA 0.206 4.545 4.340 -0.002 0.000 0.232 66 L C 0.363 177.218 176.870 -0.024 0.000 1.169 66 L CA 0.192 55.021 54.840 -0.018 0.000 0.951 66 L CB -0.897 41.152 42.059 -0.018 0.000 1.181 66 L HN 0.422 nan 8.230 nan 0.000 0.460 67 N N -0.503 118.182 118.700 -0.025 0.000 2.725 67 N HA -0.163 4.576 4.740 -0.002 0.000 0.249 67 N C 0.479 175.969 175.510 -0.033 0.000 1.103 67 N CA 0.399 53.432 53.050 -0.028 0.000 0.707 67 N CB -0.918 37.554 38.487 -0.024 0.000 1.043 67 N HN 0.542 nan 8.380 nan 0.000 0.553 68 G N -0.616 108.161 108.800 -0.038 0.000 2.389 68 G HA2 0.577 4.536 3.960 -0.002 0.000 0.328 68 G HA3 0.577 4.536 3.960 -0.002 0.000 0.328 68 G C 0.021 174.886 174.900 -0.058 0.000 1.133 68 G CA -0.378 44.696 45.100 -0.044 0.000 0.891 68 G HN 0.135 nan 8.290 nan 0.000 0.485 69 S N -0.393 115.272 115.700 -0.058 0.000 2.593 69 S HA 0.292 4.761 4.470 -0.002 0.000 0.269 69 S C -0.149 174.379 174.600 -0.120 0.000 1.334 69 S CA -0.167 57.989 58.200 -0.073 0.000 1.015 69 S CB 1.111 64.280 63.200 -0.051 0.000 0.912 69 S HN 0.380 nan 8.310 nan 0.000 0.541 70 I N 2.839 123.311 120.570 -0.165 0.000 2.307 70 I HA 0.321 4.490 4.170 -0.002 0.000 0.289 70 I C -2.053 173.944 176.117 -0.200 0.000 1.021 70 I CA -2.002 59.108 61.300 -0.315 0.000 1.224 70 I CB 0.020 37.762 38.000 -0.430 0.000 1.376 70 I HN 0.384 nan 8.210 nan 0.000 0.470 71 P HA -0.061 nan 4.420 nan 0.000 0.271 71 P C -0.088 177.254 177.300 0.070 0.000 1.197 71 P CA 0.201 63.319 63.100 0.029 0.000 0.777 71 P CB 0.404 32.187 31.700 0.140 0.000 0.827 72 T N -0.382 114.212 114.554 0.066 0.000 2.907 72 T HA 0.640 4.989 4.350 -0.002 0.000 0.290 72 T C -0.721 174.013 174.700 0.057 0.000 1.066 72 T CA 0.471 62.605 62.100 0.057 0.000 1.012 72 T CB 0.797 69.683 68.868 0.030 0.000 1.184 72 T HN 0.732 nan 8.240 nan 0.000 0.522 94 D N 0.426 120.897 120.400 0.118 0.000 2.317 94 D HA -0.005 4.634 4.640 -0.002 0.000 0.211 94 D C 1.711 177.959 176.300 -0.087 0.000 0.966 94 D CA 0.768 54.741 54.000 -0.046 0.000 0.876 94 D CB 0.218 40.975 40.800 -0.071 0.000 0.927 94 D HN 0.607 nan 8.370 nan 0.000 0.519 95 E N 0.323 120.527 120.200 0.007 0.000 2.332 95 E HA -0.290 4.059 4.350 -0.002 0.000 0.243 95 E C 1.981 178.558 176.600 -0.039 0.000 1.088 95 E CA 1.711 58.111 56.400 0.001 0.000 1.048 95 E CB -0.495 29.230 29.700 0.043 0.000 0.911 95 E HN 0.124 nan 8.360 nan 0.000 0.487 96 V N 0.751 120.648 119.914 -0.029 0.000 2.237 96 V HA -0.264 3.854 4.120 -0.002 0.000 0.245 96 V C 2.779 178.770 176.094 -0.172 0.000 1.046 96 V CA 2.764 65.031 62.300 -0.055 0.000 1.007 96 V CB -0.610 31.256 31.823 0.073 0.000 0.638 96 V HN 0.666 nan 8.190 nan 0.000 0.445 97 T N -1.975 112.399 114.554 -0.301 0.000 2.777 97 T HA -0.197 4.152 4.350 -0.002 0.000 0.266 97 T C 1.968 176.560 174.700 -0.181 0.000 1.040 97 T CA 1.346 63.276 62.100 -0.285 0.000 1.141 97 T CB -0.400 68.229 68.868 -0.399 0.000 0.868 97 T HN 0.388 nan 8.240 nan 0.000 0.444 98 K N 1.182 121.479 120.400 -0.171 0.000 2.097 98 K HA 0.067 4.386 4.320 -0.002 0.000 0.206 98 K C 2.630 179.200 176.600 -0.051 0.000 1.049 98 K CA 1.449 57.678 56.287 -0.096 0.000 0.933 98 K CB -1.191 31.258 32.500 -0.084 0.000 0.717 98 K HN 0.577 nan 8.250 nan 0.000 0.442 99 G N 0.850 109.619 108.800 -0.052 0.000 2.421 99 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.217 99 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.217 99 G C 1.674 176.575 174.900 0.001 0.000 1.143 99 G CA 0.435 45.522 45.100 -0.022 0.000 0.784 99 G HN 0.105 nan 8.290 nan 0.000 0.541 100 V N 1.476 121.377 119.914 -0.022 0.000 2.407 100 V HA -0.073 4.045 4.120 -0.002 0.000 0.248 100 V C 3.055 179.186 176.094 0.061 0.000 1.055 100 V CA 1.977 64.285 62.300 0.013 0.000 1.049 100 V CB -0.812 30.986 31.823 -0.043 0.000 0.662 100 V HN 0.428 nan 8.190 nan 0.000 0.455 101 G N -0.289 108.527 108.800 0.027 0.000 2.403 101 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.216 101 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.216 101 G C 1.542 176.524 174.900 0.136 0.000 1.154 101 G CA 0.695 45.834 45.100 0.065 0.000 0.784 101 G HN 0.507 nan 8.290 nan 0.000 0.538 102 I N 1.014 121.640 120.570 0.094 0.000 2.439 102 I HA -0.097 4.072 4.170 -0.002 0.000 0.251 102 I C 2.883 179.094 176.117 0.158 0.000 1.139 102 I CA 0.595 61.961 61.300 0.110 0.000 1.438 102 I CB -0.000 38.032 38.000 0.053 0.000 1.085 102 I HN 0.052 nan 8.210 nan 0.000 0.427 103 S N 0.050 115.839 115.700 0.148 0.000 2.356 103 S HA -0.235 4.234 4.470 -0.002 0.000 0.223 103 S C 1.999 176.751 174.600 0.255 0.000 1.032 103 S CA 1.368 59.673 58.200 0.175 0.000 1.005 103 S CB -0.416 62.870 63.200 0.143 0.000 0.867 103 S HN 0.478 nan 8.310 nan 0.000 0.449 104 Y N 2.123 122.509 120.300 0.144 0.000 2.242 104 Y HA -0.033 4.516 4.550 -0.001 0.000 0.291 104 Y C 2.332 178.377 175.900 0.243 0.000 1.137 104 Y CA 0.908 59.119 58.100 0.186 0.000 1.181 104 Y CB -0.572 37.973 38.460 0.142 0.000 0.989 104 Y HN 0.219 nan 8.280 nan 0.000 0.527 105 A N -0.438 122.529 122.820 0.245 0.000 1.930 105 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 105 A C 2.116 179.776 177.584 0.128 0.000 1.175 105 A CA 1.453 53.578 52.037 0.147 0.000 0.627 105 A CB -1.337 17.756 19.000 0.155 0.000 0.815 105 A HN 0.607 nan 8.150 nan 0.000 0.443 106 F N 0.769 120.739 119.950 0.033 0.000 2.128 106 F HA -0.081 4.445 4.527 -0.002 0.000 0.295 106 F C 2.259 178.056 175.800 -0.005 0.000 1.100 106 F CA 1.801 59.809 58.000 0.013 0.000 1.260 106 F CB -0.041 38.970 39.000 0.019 0.000 1.009 106 F HN 0.169 nan 8.300 nan 0.000 0.476 107 E N -0.397 119.880 120.200 0.128 0.000 2.219 107 E HA -0.272 4.076 4.350 -0.002 0.000 0.198 107 E C 1.956 178.412 176.600 -0.241 0.000 0.998 107 E CA 1.706 58.085 56.400 -0.035 0.000 0.818 107 E CB -0.631 29.047 29.700 -0.036 0.000 0.741 107 E HN 0.622 nan 8.360 nan 0.000 0.477 108 H N -0.567 118.366 119.070 -0.228 0.000 2.448 108 H HA -0.002 4.553 4.556 -0.002 0.000 0.292 108 H C 1.838 177.035 175.328 -0.218 0.000 1.035 108 H CA 0.589 56.491 56.048 -0.243 0.000 1.349 108 H CB 0.132 29.710 29.762 -0.307 0.000 1.425 108 H HN 0.013 nan 8.280 nan 0.000 0.539 109 L N 1.220 122.339 121.223 -0.173 0.000 2.017 109 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 109 L C 1.788 178.447 176.870 -0.352 0.000 1.073 109 L CA 1.792 56.460 54.840 -0.288 0.000 0.745 109 L CB -0.493 41.302 42.059 -0.440 0.000 0.894 109 L HN 0.278 nan 8.230 nan 0.000 0.432 110 E N -0.302 119.648 120.200 -0.417 0.000 2.023 110 E HA -0.260 4.089 4.350 -0.002 0.000 0.196 110 E C 2.207 178.754 176.600 -0.087 0.000 1.003 110 E CA 1.829 58.066 56.400 -0.271 0.000 0.809 110 E CB -0.315 29.321 29.700 -0.106 0.000 0.755 110 E HN 0.538 nan 8.360 nan 0.000 0.449 111 I N 1.469 121.991 120.570 -0.080 0.000 2.109 111 I HA -0.404 3.765 4.170 -0.002 0.000 0.233 111 I C 2.664 178.753 176.117 -0.047 0.000 1.005 111 I CA 1.561 62.833 61.300 -0.046 0.000 1.294 111 I CB -0.611 37.304 38.000 -0.143 0.000 1.005 111 I HN 0.119 nan 8.210 nan 0.000 0.392 112 A N 0.111 122.876 122.820 -0.092 0.000 1.929 112 A HA -0.317 4.002 4.320 -0.002 0.000 0.221 112 A C 2.404 179.884 177.584 -0.173 0.000 1.211 112 A CA 2.914 54.882 52.037 -0.114 0.000 0.657 112 A CB -1.102 17.822 19.000 -0.127 0.000 0.827 112 A HN 0.540 nan 8.150 nan 0.000 0.462 113 S N -1.809 113.740 115.700 -0.251 0.000 2.383 113 S HA -0.091 4.378 4.470 -0.002 0.000 0.227 113 S C 1.780 176.181 174.600 -0.331 0.000 1.026 113 S CA 1.433 59.409 58.200 -0.374 0.000 0.981 113 S CB -0.486 62.422 63.200 -0.486 0.000 0.818 113 S HN 0.667 nan 8.310 nan 0.000 0.472 114 Y N 1.647 121.886 120.300 -0.101 0.000 2.337 114 Y HA 0.131 4.679 4.550 -0.002 0.000 0.293 114 Y C 2.462 178.342 175.900 -0.034 0.000 1.123 114 Y CA 0.323 58.394 58.100 -0.049 0.000 1.201 114 Y CB -0.270 38.164 38.460 -0.043 0.000 1.011 114 Y HN 0.084 nan 8.280 nan 0.000 0.545 115 R N -0.206 120.344 120.500 0.082 0.000 2.073 115 R HA -0.166 4.172 4.340 -0.002 0.000 0.234 115 R C 2.476 178.791 176.300 0.024 0.000 1.134 115 R CA 1.353 57.477 56.100 0.040 0.000 0.952 115 R CB -0.613 29.690 30.300 0.004 0.000 0.850 115 R HN 0.293 nan 8.270 nan 0.000 0.433 116 A N 0.833 123.625 122.820 -0.047 0.000 1.972 116 A HA -0.121 4.197 4.320 -0.002 0.000 0.219 116 A C 2.119 179.766 177.584 0.105 0.000 1.169 116 A CA 1.069 53.066 52.037 -0.067 0.000 0.635 116 A CB -0.428 18.362 19.000 -0.349 0.000 0.810 116 A HN 0.213 nan 8.150 nan 0.000 0.446 117 L N -0.650 120.639 121.223 0.108 0.000 2.056 117 L HA -0.140 4.199 4.340 -0.002 0.000 0.207 117 L C 2.488 179.468 176.870 0.184 0.000 1.078 117 L CA 1.012 55.984 54.840 0.219 0.000 0.749 117 L CB -0.348 41.833 42.059 0.204 0.000 0.901 117 L HN 0.254 nan 8.230 nan 0.000 0.433 118 V N -0.779 119.219 119.914 0.141 0.000 2.469 118 V HA -0.254 3.865 4.120 -0.002 0.000 0.251 118 V C 2.331 178.484 176.094 0.098 0.000 1.064 118 V CA 1.395 63.758 62.300 0.105 0.000 1.066 118 V CB -0.288 31.582 31.823 0.079 0.000 0.667 118 V HN 0.231 nan 8.190 nan 0.000 0.461 119 V N 0.146 120.130 119.914 0.116 0.000 2.379 119 V HA -0.159 3.960 4.120 -0.002 0.000 0.245 119 V C 2.647 178.819 176.094 0.130 0.000 1.044 119 V CA 1.856 64.225 62.300 0.116 0.000 1.036 119 V CB -0.954 30.944 31.823 0.124 0.000 0.664 119 V HN 0.548 nan 8.190 nan 0.000 0.453 120 A N -0.029 122.909 122.820 0.196 0.000 1.929 120 A HA 0.004 4.323 4.320 -0.002 0.000 0.216 120 A C 2.414 180.034 177.584 0.060 0.000 1.176 120 A CA 1.754 53.867 52.037 0.126 0.000 0.628 120 A CB -0.686 18.417 19.000 0.172 0.000 0.816 120 A HN 0.526 nan 8.150 nan 0.000 0.444 121 A N 0.108 122.981 122.820 0.087 0.000 1.865 121 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 121 A C 2.266 179.873 177.584 0.038 0.000 1.191 121 A CA 1.704 53.775 52.037 0.057 0.000 0.623 121 A CB -0.516 18.526 19.000 0.071 0.000 0.826 121 A HN 0.540 nan 8.150 nan 0.000 0.444 122 R N -0.720 119.808 120.500 0.046 0.000 2.070 122 R HA -0.128 4.211 4.340 -0.002 0.000 0.232 122 R C 2.725 179.038 176.300 0.023 0.000 1.138 122 R CA 1.625 57.745 56.100 0.033 0.000 0.936 122 R CB -0.616 29.707 30.300 0.038 0.000 0.839 122 R HN 0.588 nan 8.270 nan 0.000 0.429 123 S N 0.520 116.235 115.700 0.025 0.000 2.389 123 S HA -0.233 4.236 4.470 -0.002 0.000 0.231 123 S C 1.890 176.487 174.600 -0.005 0.000 1.052 123 S CA 1.641 59.847 58.200 0.010 0.000 1.053 123 S CB -0.197 63.007 63.200 0.008 0.000 0.886 123 S HN 0.477 nan 8.310 nan 0.000 0.456 124 A N -0.283 122.531 122.820 -0.009 0.000 2.235 124 A HA 0.464 4.782 4.320 -0.002 0.000 0.208 124 A C 1.747 179.325 177.584 -0.009 0.000 1.172 124 A CA 0.985 53.011 52.037 -0.020 0.000 0.786 124 A CB -1.306 17.675 19.000 -0.031 0.000 0.804 124 A HN 1.569 nan 8.150 nan 0.000 0.479 125 G N -0.359 108.441 108.800 -0.000 0.000 2.198 125 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.260 125 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.260 125 G C -0.171 174.731 174.900 0.004 0.000 1.025 125 G CA 0.361 45.463 45.100 0.002 0.000 0.769 125 G HN 0.484 nan 8.290 nan 0.000 0.507 126 E N 0.296 120.501 120.200 0.008 0.000 2.026 126 E HA 0.210 4.559 4.350 -0.002 0.000 0.253 126 E C 1.328 177.938 176.600 0.018 0.000 1.056 126 E CA -0.505 55.902 56.400 0.011 0.000 0.927 126 E CB 0.728 30.435 29.700 0.012 0.000 1.172 126 E HN 0.394 nan 8.360 nan 0.000 0.445 127 Q N 0.653 120.462 119.800 0.015 0.000 2.167 127 Q HA -0.166 4.172 4.340 -0.002 0.000 0.202 127 Q C 1.655 177.665 176.000 0.018 0.000 0.970 127 Q CA 1.079 56.892 55.803 0.017 0.000 0.855 127 Q CB 0.249 28.995 28.738 0.012 0.000 0.911 127 Q HN 0.372 nan 8.270 nan 0.000 0.438 128 E N 0.182 120.391 120.200 0.016 0.000 2.107 128 E HA -0.082 4.267 4.350 -0.002 0.000 0.191 128 E C 1.905 178.518 176.600 0.021 0.000 0.982 128 E CA 0.678 57.087 56.400 0.015 0.000 0.809 128 E CB -0.024 29.683 29.700 0.012 0.000 0.756 128 E HN 0.064 nan 8.360 nan 0.000 0.459 129 V N 0.931 120.861 119.914 0.027 0.000 2.407 129 V HA -0.222 3.896 4.120 -0.002 0.000 0.248 129 V C 2.388 178.511 176.094 0.050 0.000 1.055 129 V CA 1.682 64.007 62.300 0.040 0.000 1.049 129 V CB -0.980 30.870 31.823 0.044 0.000 0.662 129 V HN 0.438 nan 8.190 nan 0.000 0.455 130 A N -0.122 122.724 122.820 0.044 0.000 1.902 130 A HA -0.300 4.018 4.320 -0.002 0.000 0.217 130 A C 2.210 179.815 177.584 0.035 0.000 1.181 130 A CA 2.165 54.231 52.037 0.049 0.000 0.623 130 A CB -0.554 18.471 19.000 0.042 0.000 0.818 130 A HN 0.541 nan 8.150 nan 0.000 0.443 131 Q N 0.011 119.825 119.800 0.023 0.000 2.096 131 Q HA -0.146 4.193 4.340 -0.002 0.000 0.204 131 Q C 1.796 177.796 176.000 0.001 0.000 0.982 131 Q CA 1.836 57.645 55.803 0.011 0.000 0.850 131 Q CB -0.363 28.380 28.738 0.008 0.000 0.901 131 Q HN 0.570 nan 8.270 nan 0.000 0.422 132 I N -0.071 120.503 120.570 0.007 0.000 2.163 132 I HA -0.350 3.818 4.170 -0.002 0.000 0.243 132 I C 2.278 178.376 176.117 -0.032 0.000 1.085 132 I CA 1.192 62.488 61.300 -0.006 0.000 1.347 132 I CB -1.276 36.734 38.000 0.017 0.000 1.044 132 I HN 0.368 nan 8.210 nan 0.000 0.408 133 C N 0.454 119.762 119.300 0.013 0.000 2.435 133 C HA -0.120 4.339 4.460 -0.002 0.000 0.279 133 C C 2.594 177.564 174.990 -0.033 0.000 1.321 133 C CA 0.480 59.515 59.018 0.029 0.000 1.752 133 C CB -1.088 26.748 27.740 0.160 0.000 1.959 133 C HN 0.504 nan 8.230 nan 0.000 0.500 134 E N 0.692 120.884 120.200 -0.014 0.000 2.216 134 E HA -0.135 4.214 4.350 -0.002 0.000 0.192 134 E C 1.411 177.977 176.600 -0.057 0.000 0.988 134 E CA 0.875 57.263 56.400 -0.020 0.000 0.834 134 E CB -0.078 29.621 29.700 -0.000 0.000 0.772 134 E HN 0.613 nan 8.360 nan 0.000 0.479 135 D N 0.483 120.839 120.400 -0.072 0.000 2.162 135 D HA -0.044 4.595 4.640 -0.002 0.000 0.203 135 D C 1.896 178.117 176.300 -0.131 0.000 0.967 135 D CA 0.685 54.639 54.000 -0.078 0.000 0.840 135 D CB 0.030 40.797 40.800 -0.055 0.000 0.972 135 D HN 0.175 nan 8.370 nan 0.000 0.482 136 I N 0.685 121.115 120.570 -0.233 0.000 2.394 136 I HA -0.193 3.976 4.170 -0.002 0.000 0.251 136 I C 2.252 178.143 176.117 -0.376 0.000 1.136 136 I CA 0.331 61.401 61.300 -0.384 0.000 1.425 136 I CB -0.039 37.507 38.000 -0.756 0.000 1.079 136 I HN -0.012 nan 8.210 nan 0.000 0.425 137 L N 0.998 122.043 121.223 -0.298 0.000 2.079 137 L HA -0.248 4.091 4.340 -0.002 0.000 0.210 137 L C 2.418 179.237 176.870 -0.085 0.000 1.081 137 L CA 1.942 56.707 54.840 -0.125 0.000 0.752 137 L CB -0.723 41.319 42.059 -0.028 0.000 0.896 137 L HN 0.228 nan 8.230 nan 0.000 0.433 138 Q N -0.662 119.090 119.800 -0.081 0.000 2.172 138 Q HA -0.185 4.154 4.340 -0.002 0.000 0.200 138 Q C 2.130 178.097 176.000 -0.056 0.000 0.964 138 Q CA 1.688 57.459 55.803 -0.054 0.000 0.855 138 Q CB -0.189 28.525 28.738 -0.040 0.000 0.918 138 Q HN 0.709 nan 8.270 nan 0.000 0.444 139 Q N -0.416 119.347 119.800 -0.061 0.000 2.123 139 Q HA -0.119 4.219 4.340 -0.002 0.000 0.199 139 Q C 1.731 177.685 176.000 -0.077 0.000 0.966 139 Q CA 1.251 57.028 55.803 -0.043 0.000 0.845 139 Q CB 0.102 28.861 28.738 0.035 0.000 0.907 139 Q HN 0.425 nan 8.270 nan 0.000 0.439 140 E N 0.833 121.002 120.200 -0.051 0.000 2.107 140 E HA -0.101 4.247 4.350 -0.002 0.000 0.191 140 E C 1.993 178.511 176.600 -0.137 0.000 0.982 140 E CA 0.760 57.125 56.400 -0.059 0.000 0.809 140 E CB -0.132 29.563 29.700 -0.010 0.000 0.756 140 E HN 0.423 nan 8.360 nan 0.000 0.459 141 I N 1.007 121.505 120.570 -0.120 0.000 2.252 141 I HA -0.188 3.981 4.170 -0.002 0.000 0.245 141 I C 1.584 177.665 176.117 -0.059 0.000 1.102 141 I CA 0.563 61.794 61.300 -0.114 0.000 1.385 141 I CB -0.078 37.882 38.000 -0.067 0.000 1.064 141 I HN 0.021 nan 8.210 nan 0.000 0.414 145 E N -0.756 119.553 120.200 0.181 0.000 2.077 145 E HA -0.230 4.119 4.350 -0.002 0.000 0.193 145 E C 1.646 178.386 176.600 0.233 0.000 0.989 145 E CA 1.675 58.193 56.400 0.197 0.000 0.800 145 E CB -0.197 29.580 29.700 0.128 0.000 0.746 145 E HN 0.718 nan 8.360 nan 0.000 0.452 146 W N 0.996 122.333 121.300 0.061 0.000 2.358 146 W HA -0.140 4.519 4.660 -0.002 0.000 0.303 146 W C 1.897 178.461 176.519 0.075 0.000 1.208 146 W CA 1.373 58.738 57.345 0.032 0.000 1.274 146 W CB -0.133 29.258 29.460 -0.115 0.000 1.138 146 W HN 0.068 nan 8.180 nan 0.000 0.515 147 L N -0.337 121.148 121.223 0.436 0.000 2.027 147 L HA -0.198 4.141 4.340 -0.002 0.000 0.206 147 L C 2.313 179.261 176.870 0.130 0.000 1.074 147 L CA 1.169 56.211 54.840 0.337 0.000 0.745 147 L CB -0.933 41.348 42.059 0.369 0.000 0.898 147 L HN -0.025 nan 8.230 nan 0.000 0.433 148 I N -0.343 120.301 120.570 0.124 0.000 2.761 148 I HA -0.178 3.990 4.170 -0.002 0.000 0.261 148 I C 2.288 178.362 176.117 -0.072 0.000 1.198 148 I CA 1.231 62.476 61.300 -0.091 0.000 1.482 148 I CB -0.145 37.751 38.000 -0.174 0.000 1.100 148 I HN 0.206 nan 8.210 nan 0.000 0.445 149 E N -0.632 119.556 120.200 -0.021 0.000 2.047 149 E HA -0.213 4.136 4.350 -0.002 0.000 0.191 149 E C 1.526 177.981 176.600 -0.242 0.000 0.987 149 E CA 1.293 57.621 56.400 -0.121 0.000 0.799 149 E CB -0.157 29.467 29.700 -0.127 0.000 0.752 149 E HN 0.593 nan 8.360 nan 0.000 0.449 150 H N 0.127 118.971 119.070 -0.377 0.000 2.547 150 H HA 0.058 4.612 4.556 -0.002 0.000 0.266 150 H C 1.684 176.879 175.328 -0.222 0.000 0.988 150 H CA 0.306 56.119 56.048 -0.392 0.000 1.147 150 H CB 0.073 29.380 29.762 -0.757 0.000 1.365 150 H HN 0.135 nan 8.280 nan 0.000 0.589 151 Q N 1.011 120.765 119.800 -0.077 0.000 2.020 151 Q HA -0.211 4.128 4.340 -0.002 0.000 0.202 151 Q C 1.885 177.835 176.000 -0.083 0.000 0.982 151 Q CA 1.494 57.246 55.803 -0.086 0.000 0.838 151 Q CB 0.094 28.754 28.738 -0.130 0.000 0.899 151 Q HN 0.590 nan 8.270 nan 0.000 0.423 152 E N -0.562 119.585 120.200 -0.088 0.000 2.160 152 E HA -0.222 4.127 4.350 -0.002 0.000 0.195 152 E C 1.724 178.306 176.600 -0.029 0.000 0.991 152 E CA 0.964 57.325 56.400 -0.064 0.000 0.810 152 E CB -0.038 29.619 29.700 -0.073 0.000 0.742 152 E HN 0.452 nan 8.360 nan 0.000 0.466 153 A N 0.852 123.655 122.820 -0.028 0.000 1.873 153 A HA -0.136 4.183 4.320 -0.002 0.000 0.215 153 A C 2.108 179.753 177.584 0.102 0.000 1.186 153 A CA 1.057 53.111 52.037 0.029 0.000 0.616 153 A CB -0.533 18.480 19.000 0.022 0.000 0.823 153 A HN 0.256 nan 8.150 nan 0.000 0.442 154 I N -0.172 120.432 120.570 0.055 0.000 2.151 154 I HA -0.262 3.907 4.170 -0.002 0.000 0.243 154 I C 2.363 178.529 176.117 0.082 0.000 1.080 154 I CA 1.407 62.702 61.300 -0.009 0.000 1.339 154 I CB -0.479 37.322 38.000 -0.333 0.000 1.039 154 I HN 0.159 nan 8.210 nan 0.000 0.409 155 V N 0.348 120.275 119.914 0.022 0.000 2.287 155 V HA -0.252 3.867 4.120 -0.002 0.000 0.248 155 V C 2.448 178.637 176.094 0.158 0.000 1.053 155 V CA 1.698 64.032 62.300 0.056 0.000 1.027 155 V CB -0.524 31.294 31.823 -0.009 0.000 0.646 155 V HN 0.243 nan 8.190 nan 0.000 0.447 156 V N 0.227 120.208 119.914 0.112 0.000 2.287 156 V HA -0.276 3.843 4.120 -0.002 0.000 0.248 156 V C 2.695 178.870 176.094 0.134 0.000 1.053 156 V CA 2.197 64.559 62.300 0.103 0.000 1.027 156 V CB -1.076 30.782 31.823 0.059 0.000 0.646 156 V HN 0.571 nan 8.190 nan 0.000 0.447 157 A N -0.833 122.097 122.820 0.182 0.000 1.930 157 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 157 A C 2.104 179.807 177.584 0.199 0.000 1.175 157 A CA 1.847 53.988 52.037 0.173 0.000 0.627 157 A CB -0.682 18.459 19.000 0.234 0.000 0.815 157 A HN 0.543 nan 8.150 nan 0.000 0.443 158 F N 0.660 120.725 119.950 0.191 0.000 2.102 158 F HA -0.169 4.357 4.527 -0.001 0.000 0.298 158 F C 1.912 177.761 175.800 0.082 0.000 1.105 158 F CA 1.802 59.905 58.000 0.172 0.000 1.239 158 F CB -0.261 38.840 39.000 0.168 0.000 0.991 158 F HN 0.155 nan 8.300 nan 0.000 0.474 159 L N 0.299 121.684 121.223 0.271 0.000 1.943 159 L HA -0.262 4.077 4.340 -0.002 0.000 0.215 159 L C 2.498 179.355 176.870 -0.022 0.000 1.074 159 L CA 2.066 56.984 54.840 0.129 0.000 0.759 159 L CB -1.031 41.117 42.059 0.149 0.000 0.888 159 L HN 0.159 nan 8.230 nan 0.000 0.433 160 E N -0.309 119.893 120.200 0.003 0.000 2.108 160 E HA -0.336 4.012 4.350 -0.002 0.000 0.203 160 E C 2.269 178.820 176.600 -0.082 0.000 1.022 160 E CA 1.738 58.120 56.400 -0.029 0.000 0.823 160 E CB -0.245 29.447 29.700 -0.013 0.000 0.744 160 E HN 0.304 nan 8.360 nan 0.000 0.456 161 R N 1.052 121.478 120.500 -0.124 0.000 2.091 161 R HA -0.210 4.129 4.340 -0.002 0.000 0.238 161 R C 2.308 178.481 176.300 -0.212 0.000 1.136 161 R CA 1.961 57.950 56.100 -0.185 0.000 0.959 161 R CB -0.120 30.037 30.300 -0.239 0.000 0.856 161 R HN 0.282 nan 8.270 nan 0.000 0.437 162 E N 0.239 120.267 120.200 -0.287 0.000 2.358 162 E HA -0.184 4.165 4.350 -0.002 0.000 0.195 162 E C 0.944 177.461 176.600 -0.139 0.000 1.010 162 E CA 0.866 57.103 56.400 -0.271 0.000 0.856 162 E CB 0.084 29.534 29.700 -0.417 0.000 0.795 162 E HN 0.576 nan 8.360 nan 0.000 0.504 163 Q N 0.918 120.656 119.800 -0.103 0.000 2.165 163 Q HA 0.260 4.598 4.340 -0.002 0.000 0.245 163 Q C 0.231 176.199 176.000 -0.052 0.000 0.841 163 Q CA -0.395 55.372 55.803 -0.059 0.000 1.078 163 Q CB 0.196 28.913 28.738 -0.035 0.000 1.169 163 Q HN 0.211 nan 8.270 nan 0.000 0.475 164 L N 0.000 121.183 121.223 -0.067 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 164 L CB 0.000 42.019 42.059 -0.067 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502