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 3aea_1_C DATA FIRST_RESID 6 DATA SEQUENCE TTAKEEMERF WNKNLGSNRP LSPHITIYRW SLPMAMSICH RGTGIALSAG DATA SEQUENCE VSLFGLSALL LPGNFESHLE LVKSLCLGPT LIYTAKFGIV FPLMYHTWNG DATA SEQUENCE IRHLIWDLGK GLTIPQLTQS GVVVLILTVL SSVGLAAM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.705 174.700 0.008 0.000 1.109 6 T CA 0.000 62.105 62.100 0.009 0.000 1.349 6 T CB 0.000 68.874 68.868 0.011 0.000 0.612 7 T N 0.811 115.372 114.554 0.011 0.000 2.937 7 T HA 0.782 5.132 4.350 -0.001 0.000 0.283 7 T C 1.742 176.448 174.700 0.011 0.000 1.012 7 T CA -0.095 62.011 62.100 0.010 0.000 0.997 7 T CB 1.196 70.071 68.868 0.011 0.000 1.136 7 T HN 0.927 nan 8.240 nan 0.000 0.551 8 A N 0.240 123.064 122.820 0.007 0.000 1.930 8 A HA 0.015 4.335 4.320 -0.001 0.000 0.217 8 A C 2.271 179.865 177.584 0.017 0.000 1.175 8 A CA 1.575 53.615 52.037 0.005 0.000 0.627 8 A CB -0.830 18.169 19.000 -0.001 0.000 0.815 8 A HN 0.899 nan 8.150 nan 0.000 0.443 9 K N -0.417 119.997 120.400 0.024 0.000 2.155 9 K HA -0.085 4.234 4.320 -0.001 0.000 0.203 9 K C 1.785 178.417 176.600 0.055 0.000 1.052 9 K CA 1.230 57.541 56.287 0.040 0.000 0.948 9 K CB -0.062 32.458 32.500 0.033 0.000 0.728 9 K HN 0.615 nan 8.250 nan 0.000 0.448 10 E N 0.282 120.508 120.200 0.044 0.000 2.152 10 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 10 E C 1.652 178.288 176.600 0.061 0.000 0.983 10 E CA 0.908 57.338 56.400 0.050 0.000 0.818 10 E CB 0.185 29.906 29.700 0.035 0.000 0.758 10 E HN 0.333 nan 8.360 nan 0.000 0.467 11 E N 0.272 120.501 120.200 0.047 0.000 2.106 11 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 11 E C 1.984 178.631 176.600 0.078 0.000 0.984 11 E CA 0.925 57.353 56.400 0.046 0.000 0.806 11 E CB 0.010 29.718 29.700 0.013 0.000 0.750 11 E HN 0.258 nan 8.360 nan 0.000 0.458 12 M N 0.333 119.984 119.600 0.084 0.000 2.200 12 M HA -0.120 4.360 4.480 -0.001 0.000 0.265 12 M C 2.277 178.762 176.300 0.308 0.000 1.066 12 M CA 0.982 56.373 55.300 0.152 0.000 1.127 12 M CB 0.111 32.799 32.600 0.147 0.000 1.379 12 M HN -0.038 nan 8.290 nan 0.000 0.420 13 E N 0.690 121.022 120.200 0.221 0.000 2.152 13 E HA -0.119 4.231 4.350 -0.001 0.000 0.192 13 E C 1.859 178.578 176.600 0.199 0.000 0.983 13 E CA 1.143 57.675 56.400 0.220 0.000 0.818 13 E CB 0.128 29.906 29.700 0.129 0.000 0.758 13 E HN 0.467 nan 8.360 nan 0.000 0.467 14 R N -0.897 119.692 120.500 0.148 0.000 2.240 14 R HA 0.002 4.341 4.340 -0.001 0.000 0.203 14 R C 2.131 178.482 176.300 0.084 0.000 1.011 14 R CA 0.308 56.467 56.100 0.098 0.000 1.007 14 R CB -0.185 30.154 30.300 0.065 0.000 0.911 14 R HN 0.112 nan 8.270 nan 0.000 0.468 15 F N 0.023 119.939 119.950 -0.056 0.000 2.075 15 F HA -0.193 4.333 4.527 -0.001 0.000 0.297 15 F C 1.341 177.006 175.800 -0.224 0.000 1.113 15 F CA 1.483 59.355 58.000 -0.213 0.000 1.218 15 F CB -0.247 38.519 39.000 -0.390 0.000 0.984 15 F HN -0.058 nan 8.300 nan 0.000 0.472 16 W N 1.084 122.364 121.300 -0.033 0.000 2.418 16 W HA -0.060 4.600 4.660 -0.001 0.000 0.292 16 W C 2.397 178.832 176.519 -0.141 0.000 1.213 16 W CA 1.141 58.400 57.345 -0.144 0.000 1.283 16 W CB -0.802 28.691 29.460 0.055 0.000 1.119 16 W HN 0.014 nan 8.180 nan 0.000 0.542 17 N N 0.643 119.420 118.700 0.128 0.000 2.223 17 N HA -0.192 4.547 4.740 -0.001 0.000 0.185 17 N C 1.694 177.193 175.510 -0.018 0.000 1.016 17 N CA 1.304 54.389 53.050 0.057 0.000 0.863 17 N CB -0.216 38.307 38.487 0.059 0.000 0.983 17 N HN 0.258 nan 8.380 nan 0.000 0.429 18 K N 1.131 121.478 120.400 -0.089 0.000 2.044 18 K HA 0.019 4.339 4.320 -0.001 0.000 0.204 18 K C 1.623 178.127 176.600 -0.160 0.000 1.049 18 K CA 0.849 57.064 56.287 -0.120 0.000 0.945 18 K CB 0.157 32.573 32.500 -0.140 0.000 0.724 18 K HN 0.115 nan 8.250 nan 0.000 0.440 19 N N 0.661 119.190 118.700 -0.285 0.000 2.250 19 N HA -0.081 4.658 4.740 -0.001 0.000 0.181 19 N C 1.924 177.364 175.510 -0.118 0.000 1.017 19 N CA 0.950 53.836 53.050 -0.274 0.000 0.866 19 N CB 0.036 38.202 38.487 -0.536 0.000 0.985 19 N HN 0.169 nan 8.380 nan 0.000 0.429 20 L N 0.330 121.524 121.223 -0.047 0.000 2.141 20 L HA -0.002 4.337 4.340 -0.001 0.000 0.209 20 L C 1.984 178.856 176.870 0.003 0.000 1.094 20 L CA 0.770 55.624 54.840 0.022 0.000 0.763 20 L CB -0.349 41.758 42.059 0.080 0.000 0.908 20 L HN 0.136 nan 8.230 nan 0.000 0.437 21 G N -0.648 108.145 108.800 -0.012 0.000 3.379 21 G HA2 0.153 4.113 3.960 -0.001 0.000 0.253 21 G HA3 0.153 4.113 3.960 -0.001 0.000 0.253 21 G C 0.183 175.071 174.900 -0.020 0.000 1.262 21 G CA 0.380 45.473 45.100 -0.011 0.000 0.959 21 G HN 0.352 nan 8.290 nan 0.000 0.524 22 S N -0.851 114.833 115.700 -0.027 0.000 2.588 22 S HA 0.298 4.767 4.470 -0.001 0.000 0.275 22 S C 0.269 174.857 174.600 -0.020 0.000 1.130 22 S CA -0.949 57.234 58.200 -0.028 0.000 0.855 22 S CB 1.375 64.548 63.200 -0.046 0.000 1.116 22 S HN 0.211 nan 8.310 nan 0.000 0.472 23 N N 0.824 119.515 118.700 -0.014 0.000 2.441 23 N HA 0.015 4.755 4.740 -0.001 0.000 0.225 23 N C -0.372 175.134 175.510 -0.006 0.000 1.208 23 N CA -0.411 52.636 53.050 -0.006 0.000 0.847 23 N CB -0.110 38.375 38.487 -0.002 0.000 1.121 23 N HN 0.440 nan 8.380 nan 0.000 0.479 24 R N 1.953 122.444 120.500 -0.015 0.000 2.389 24 R HA 0.249 4.588 4.340 -0.001 0.000 0.295 24 R C -1.869 174.432 176.300 0.002 0.000 1.075 24 R CA -1.075 55.016 56.100 -0.014 0.000 1.005 24 R CB 0.400 30.677 30.300 -0.037 0.000 0.987 24 R HN 0.294 nan 8.270 nan 0.000 0.452 25 P HA 0.159 nan 4.420 nan 0.000 0.282 25 P C -0.659 176.668 177.300 0.045 0.000 1.249 25 P CA -0.494 62.624 63.100 0.030 0.000 0.806 25 P CB 0.853 32.571 31.700 0.029 0.000 0.984 26 L N 1.939 123.204 121.223 0.070 0.000 2.360 26 L HA 0.114 4.454 4.340 -0.001 0.000 0.276 26 L C 1.102 178.043 176.870 0.118 0.000 1.121 26 L CA -0.276 54.625 54.840 0.102 0.000 0.845 26 L CB 0.343 42.487 42.059 0.142 0.000 1.143 26 L HN 0.500 nan 8.230 nan 0.000 0.452 27 S N 4.675 120.444 115.700 0.114 0.000 2.549 27 S HA 0.261 4.730 4.470 -0.001 0.000 0.286 27 S C -2.130 172.577 174.600 0.179 0.000 1.314 27 S CA -1.389 56.879 58.200 0.113 0.000 1.062 27 S CB 0.104 63.359 63.200 0.091 0.000 0.865 27 S HN 0.391 nan 8.310 nan 0.000 0.498 28 P HA 0.067 nan 4.420 nan 0.000 0.266 28 P C 0.347 177.698 177.300 0.085 0.000 1.193 28 P CA 0.098 63.204 63.100 0.011 0.000 0.770 28 P CB 0.311 32.005 31.700 -0.009 0.000 0.836 29 H N 2.213 121.311 119.070 0.047 0.000 1.985 29 H HA 0.048 4.604 4.556 -0.001 0.000 0.159 29 H C 1.628 176.976 175.328 0.033 0.000 1.010 29 H CA 0.032 56.099 56.048 0.032 0.000 1.075 29 H CB -0.411 29.347 29.762 -0.008 0.000 0.963 29 H HN 0.246 nan 8.280 nan 0.000 0.330 30 I N 1.732 122.253 120.570 -0.082 0.000 2.394 30 I HA -0.057 4.112 4.170 -0.001 0.000 0.251 30 I C 1.552 177.686 176.117 0.028 0.000 1.136 30 I CA 1.483 62.781 61.300 -0.003 0.000 1.425 30 I CB -1.613 36.411 38.000 0.040 0.000 1.079 30 I HN 0.106 nan 8.210 nan 0.000 0.425 31 T N 2.853 117.386 114.554 -0.034 0.000 2.867 31 T HA 0.017 4.367 4.350 -0.001 0.000 0.268 31 T C 1.872 176.614 174.700 0.070 0.000 1.057 31 T CA 2.103 64.218 62.100 0.025 0.000 1.136 31 T CB -0.275 68.577 68.868 -0.026 0.000 0.874 31 T HN 0.648 nan 8.240 nan 0.000 0.466 32 I N -3.544 117.066 120.570 0.067 0.000 3.790 32 I HA 0.373 4.543 4.170 -0.001 0.000 0.305 32 I C 0.572 176.739 176.117 0.083 0.000 1.253 32 I CA -0.675 60.670 61.300 0.075 0.000 1.355 32 I CB -0.477 37.562 38.000 0.064 0.000 1.137 32 I HN -0.082 nan 8.210 nan 0.000 0.435 33 Y N 3.639 123.921 120.300 -0.031 0.000 2.442 33 Y HA 0.288 4.837 4.550 -0.001 0.000 0.330 33 Y C 0.929 176.770 175.900 -0.098 0.000 1.129 33 Y CA -0.256 57.798 58.100 -0.075 0.000 1.365 33 Y CB 0.413 38.797 38.460 -0.127 0.000 1.233 33 Y HN 0.112 nan 8.280 nan 0.000 0.529 34 R N 5.339 125.618 120.500 -0.369 0.000 2.442 34 R HA 0.048 4.387 4.340 -0.001 0.000 0.291 34 R C -1.059 175.233 176.300 -0.013 0.000 1.069 34 R CA -0.331 55.696 56.100 -0.121 0.000 1.022 34 R CB 0.339 30.538 30.300 -0.169 0.000 0.976 34 R HN 0.713 nan 8.270 nan 0.000 0.443 35 W N 2.367 123.695 121.300 0.047 0.000 2.126 35 W HA 0.144 4.804 4.660 -0.001 0.000 0.346 35 W C 0.506 177.064 176.519 0.065 0.000 1.279 35 W CA 0.353 57.749 57.345 0.085 0.000 1.259 35 W CB 0.862 30.366 29.460 0.073 0.000 1.133 35 W HN 0.609 nan 8.180 nan 0.000 0.592 36 S N 0.489 116.387 115.700 0.330 0.000 2.625 36 S HA 0.335 4.804 4.470 -0.001 0.000 0.271 36 S C -0.185 174.556 174.600 0.235 0.000 1.161 36 S CA -0.862 57.471 58.200 0.220 0.000 0.820 36 S CB 1.289 64.574 63.200 0.142 0.000 1.137 36 S HN 0.464 nan 8.310 nan 0.000 0.470 37 L N 1.481 122.811 121.223 0.179 0.000 2.017 37 L HA 0.192 4.532 4.340 -0.001 0.000 0.208 37 L C -1.126 175.860 176.870 0.194 0.000 1.073 37 L CA 1.932 56.880 54.840 0.181 0.000 0.745 37 L CB -1.549 40.596 42.059 0.144 0.000 0.894 37 L HN 0.588 nan 8.230 nan 0.000 0.432 38 P HA -0.205 nan 4.420 nan 0.000 0.215 38 P C 1.992 179.391 177.300 0.164 0.000 1.157 38 P CA 1.809 65.001 63.100 0.153 0.000 0.874 38 P CB -0.068 31.681 31.700 0.081 0.000 0.790 39 M N -0.916 118.774 119.600 0.150 0.000 2.115 39 M HA -0.240 4.239 4.480 -0.001 0.000 0.258 39 M C 2.168 178.607 176.300 0.232 0.000 1.071 39 M CA 2.502 57.884 55.300 0.137 0.000 1.100 39 M CB -0.981 31.673 32.600 0.089 0.000 1.292 39 M HN -0.120 nan 8.290 nan 0.000 0.415 40 A N -0.330 122.700 122.820 0.350 0.000 1.948 40 A HA -0.227 4.093 4.320 -0.001 0.000 0.220 40 A C 2.044 179.816 177.584 0.313 0.000 1.177 40 A CA 1.930 54.210 52.037 0.405 0.000 0.636 40 A CB -0.774 18.445 19.000 0.365 0.000 0.815 40 A HN 0.588 nan 8.150 nan 0.000 0.449 41 M N -1.131 118.653 119.600 0.307 0.000 2.476 41 M HA -0.059 4.421 4.480 -0.001 0.000 0.262 41 M C 2.258 178.799 176.300 0.402 0.000 1.079 41 M CA 1.173 56.699 55.300 0.377 0.000 1.104 41 M CB -0.082 32.732 32.600 0.356 0.000 1.409 41 M HN 0.476 nan 8.290 nan 0.000 0.467 42 S N 0.375 116.271 115.700 0.326 0.000 2.425 42 S HA 0.029 4.499 4.470 -0.001 0.000 0.225 42 S C 1.588 176.366 174.600 0.296 0.000 1.024 42 S CA 0.472 58.864 58.200 0.320 0.000 0.951 42 S CB 0.014 63.359 63.200 0.242 0.000 0.796 42 S HN 0.272 nan 8.310 nan 0.000 0.498 43 I N 1.295 122.023 120.570 0.263 0.000 2.179 43 I HA -0.202 3.968 4.170 -0.001 0.000 0.242 43 I C 2.437 178.686 176.117 0.220 0.000 1.088 43 I CA 1.067 62.505 61.300 0.230 0.000 1.357 43 I CB -0.543 37.611 38.000 0.257 0.000 1.051 43 I HN 0.367 nan 8.210 nan 0.000 0.409 44 C N -0.794 118.647 119.300 0.235 0.000 2.425 44 C HA -0.192 4.267 4.460 -0.001 0.000 0.277 44 C C 2.795 177.976 174.990 0.317 0.000 1.280 44 C CA 0.968 60.082 59.018 0.160 0.000 1.744 44 C CB -1.467 26.232 27.740 -0.068 0.000 1.989 44 C HN 0.546 nan 8.230 nan 0.000 0.491 45 H N 0.659 119.952 119.070 0.372 0.000 2.387 45 H HA -0.044 4.512 4.556 -0.001 0.000 0.299 45 H C 2.542 178.030 175.328 0.267 0.000 1.090 45 H CA 1.428 57.679 56.048 0.338 0.000 1.332 45 H CB -0.026 29.824 29.762 0.147 0.000 1.386 45 H HN 0.214 nan 8.280 nan 0.000 0.516 46 R N -0.415 120.235 120.500 0.251 0.000 2.062 46 R HA -0.052 4.287 4.340 -0.001 0.000 0.231 46 R C 2.565 178.910 176.300 0.075 0.000 1.136 46 R CA 1.094 57.279 56.100 0.141 0.000 0.948 46 R CB -1.035 29.349 30.300 0.140 0.000 0.845 46 R HN 0.508 nan 8.270 nan 0.000 0.430 47 G N 0.722 109.575 108.800 0.089 0.000 2.491 47 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.218 47 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.218 47 G C 1.552 176.452 174.900 0.001 0.000 1.180 47 G CA 1.980 47.107 45.100 0.046 0.000 0.774 47 G HN 0.497 nan 8.290 nan 0.000 0.562 48 T N -0.735 113.829 114.554 0.018 0.000 2.746 48 T HA 0.020 4.370 4.350 -0.001 0.000 0.267 48 T C 2.458 177.005 174.700 -0.255 0.000 1.039 48 T CA 1.747 63.818 62.100 -0.048 0.000 1.142 48 T CB -0.866 68.065 68.868 0.104 0.000 0.866 48 T HN 0.316 nan 8.240 nan 0.000 0.444 49 G N 1.505 110.113 108.800 -0.320 0.000 2.446 49 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.217 49 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.217 49 G C 1.567 176.322 174.900 -0.241 0.000 1.168 49 G CA 0.857 45.671 45.100 -0.477 0.000 0.771 49 G HN 0.571 nan 8.290 nan 0.000 0.551 50 I N 1.263 121.761 120.570 -0.121 0.000 2.252 50 I HA -0.101 4.068 4.170 -0.001 0.000 0.245 50 I C 3.270 179.341 176.117 -0.076 0.000 1.102 50 I CA 0.916 62.172 61.300 -0.072 0.000 1.385 50 I CB -0.171 37.814 38.000 -0.026 0.000 1.064 50 I HN 0.235 nan 8.210 nan 0.000 0.414 51 A N 0.576 123.349 122.820 -0.078 0.000 1.933 51 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 51 A C 2.132 179.663 177.584 -0.089 0.000 1.175 51 A CA 1.472 53.470 52.037 -0.065 0.000 0.628 51 A CB -0.626 18.345 19.000 -0.049 0.000 0.814 51 A HN 0.283 nan 8.150 nan 0.000 0.444 52 L N -0.169 120.966 121.223 -0.148 0.000 2.056 52 L HA -0.064 4.275 4.340 -0.001 0.000 0.207 52 L C 2.757 179.549 176.870 -0.131 0.000 1.078 52 L CA 2.080 56.820 54.840 -0.166 0.000 0.749 52 L CB -0.873 41.025 42.059 -0.269 0.000 0.901 52 L HN 0.301 nan 8.230 nan 0.000 0.433 53 S N -0.551 115.072 115.700 -0.129 0.000 2.382 53 S HA -0.147 4.323 4.470 -0.001 0.000 0.228 53 S C 2.138 176.708 174.600 -0.049 0.000 1.027 53 S CA 1.033 59.182 58.200 -0.085 0.000 0.991 53 S CB -0.350 62.803 63.200 -0.078 0.000 0.823 53 S HN 0.498 nan 8.310 nan 0.000 0.469 54 A N 1.396 124.189 122.820 -0.045 0.000 1.930 54 A HA 0.133 4.452 4.320 -0.001 0.000 0.217 54 A C 2.288 179.867 177.584 -0.008 0.000 1.175 54 A CA 1.574 53.598 52.037 -0.021 0.000 0.627 54 A CB -1.244 17.745 19.000 -0.019 0.000 0.815 54 A HN 0.510 nan 8.150 nan 0.000 0.443 55 G N -0.524 108.262 108.800 -0.022 0.000 2.404 55 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.215 55 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.215 55 G C 1.498 176.410 174.900 0.021 0.000 1.174 55 G CA 1.193 46.288 45.100 -0.008 0.000 0.780 55 G HN 0.292 nan 8.290 nan 0.000 0.537 56 V N 1.059 120.968 119.914 -0.009 0.000 2.343 56 V HA -0.175 3.945 4.120 -0.001 0.000 0.247 56 V C 3.119 179.260 176.094 0.079 0.000 1.051 56 V CA 2.213 64.525 62.300 0.021 0.000 1.036 56 V CB -0.536 31.271 31.823 -0.027 0.000 0.654 56 V HN 0.347 nan 8.190 nan 0.000 0.451 57 S N -0.078 115.644 115.700 0.037 0.000 2.368 57 S HA -0.143 4.327 4.470 -0.001 0.000 0.225 57 S C 1.868 176.493 174.600 0.041 0.000 1.030 57 S CA 1.366 59.585 58.200 0.031 0.000 0.999 57 S CB -0.354 62.851 63.200 0.008 0.000 0.844 57 S HN 0.356 nan 8.310 nan 0.000 0.459 58 L N 0.237 121.491 121.223 0.052 0.000 2.131 58 L HA 0.015 4.355 4.340 -0.001 0.000 0.210 58 L C 1.902 178.816 176.870 0.074 0.000 1.092 58 L CA 1.365 56.235 54.840 0.050 0.000 0.759 58 L CB -0.632 41.458 42.059 0.051 0.000 0.903 58 L HN 0.300 nan 8.230 nan 0.000 0.435 59 F N -0.389 119.542 119.950 -0.031 0.000 2.206 59 F HA -0.002 4.525 4.527 -0.001 0.000 0.298 59 F C 2.143 177.919 175.800 -0.040 0.000 1.090 59 F CA 1.329 59.310 58.000 -0.032 0.000 1.323 59 F CB -0.477 38.501 39.000 -0.037 0.000 1.028 59 F HN 0.039 nan 8.300 nan 0.000 0.492 60 G N 0.090 108.908 108.800 0.030 0.000 2.395 60 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.214 60 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.214 60 G C 1.488 176.333 174.900 -0.093 0.000 1.177 60 G CA 0.701 45.770 45.100 -0.052 0.000 0.794 60 G HN 0.284 nan 8.290 nan 0.000 0.532 61 L N 1.986 123.176 121.223 -0.054 0.000 2.083 61 L HA -0.043 4.296 4.340 -0.001 0.000 0.209 61 L C 3.223 180.049 176.870 -0.073 0.000 1.083 61 L CA 1.990 56.800 54.840 -0.050 0.000 0.752 61 L CB -0.452 41.592 42.059 -0.025 0.000 0.899 61 L HN 0.397 nan 8.230 nan 0.000 0.433 62 S N -1.070 114.568 115.700 -0.104 0.000 2.423 62 S HA -0.110 4.359 4.470 -0.001 0.000 0.231 62 S C 2.142 176.646 174.600 -0.160 0.000 1.014 62 S CA 0.693 58.818 58.200 -0.125 0.000 0.965 62 S CB -0.606 62.503 63.200 -0.151 0.000 0.785 62 S HN 0.313 nan 8.310 nan 0.000 0.495 63 A N 1.789 124.480 122.820 -0.217 0.000 1.972 63 A HA 0.194 4.513 4.320 -0.001 0.000 0.219 63 A C 2.234 179.757 177.584 -0.102 0.000 1.169 63 A CA 1.268 53.185 52.037 -0.199 0.000 0.635 63 A CB -0.652 18.191 19.000 -0.260 0.000 0.810 63 A HN 0.566 nan 8.150 nan 0.000 0.446 64 L N -1.431 119.743 121.223 -0.081 0.000 2.307 64 L HA 0.082 4.422 4.340 -0.001 0.000 0.211 64 L C 2.204 179.056 176.870 -0.032 0.000 1.099 64 L CA 0.333 55.145 54.840 -0.047 0.000 0.816 64 L CB -0.173 41.862 42.059 -0.040 0.000 0.952 64 L HN 0.319 nan 8.230 nan 0.000 0.455 65 L N -0.976 120.226 121.223 -0.035 0.000 2.269 65 L HA 0.122 4.462 4.340 -0.001 0.000 0.200 65 L C 0.718 177.585 176.870 -0.004 0.000 1.069 65 L CA 0.088 54.917 54.840 -0.018 0.000 0.804 65 L CB 0.132 42.180 42.059 -0.019 0.000 0.987 65 L HN 0.049 nan 8.230 nan 0.000 0.468 66 L N 2.123 123.343 121.223 -0.004 0.000 2.349 66 L HA 0.248 4.588 4.340 -0.001 0.000 0.275 66 L C -1.903 175.012 176.870 0.074 0.000 1.115 66 L CA -1.804 53.060 54.840 0.041 0.000 0.820 66 L CB 0.439 42.533 42.059 0.059 0.000 1.135 66 L HN -0.048 nan 8.230 nan 0.000 0.445 67 P HA 0.380 nan 4.420 nan 0.000 0.276 67 P C -0.059 177.298 177.300 0.095 0.000 1.252 67 P CA 0.060 63.197 63.100 0.061 0.000 0.802 67 P CB 1.184 32.898 31.700 0.023 0.000 1.035 68 G N 0.860 109.695 108.800 0.058 0.000 2.707 68 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.686 68 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.686 68 G C -0.569 174.408 174.900 0.129 0.000 1.315 68 G CA -0.473 44.646 45.100 0.031 0.000 0.832 68 G HN 0.987 nan 8.290 nan 0.000 0.573 69 N N -0.804 117.954 118.700 0.096 0.000 2.447 69 N HA 0.550 5.290 4.740 -0.001 0.000 0.271 69 N C 1.176 176.866 175.510 0.300 0.000 1.226 69 N CA -0.406 52.743 53.050 0.165 0.000 0.980 69 N CB 0.712 39.266 38.487 0.111 0.000 1.206 69 N HN 0.638 nan 8.380 nan 0.000 0.558 70 F N 0.273 120.308 119.950 0.142 0.000 2.234 70 F HA -0.008 4.518 4.527 -0.001 0.000 0.299 70 F C 1.948 177.842 175.800 0.157 0.000 1.087 70 F CA 1.364 59.462 58.000 0.164 0.000 1.340 70 F CB -0.019 39.035 39.000 0.090 0.000 1.031 70 F HN 0.612 nan 8.300 nan 0.000 0.500 71 E N -1.065 119.203 120.200 0.112 0.000 2.150 71 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 71 E C 2.344 178.900 176.600 -0.073 0.000 0.985 71 E CA 1.105 57.504 56.400 -0.001 0.000 0.814 71 E CB -0.285 29.448 29.700 0.055 0.000 0.752 71 E HN 0.311 nan 8.360 nan 0.000 0.466 72 S N -0.152 115.503 115.700 -0.075 0.000 2.383 72 S HA -0.163 4.306 4.470 -0.001 0.000 0.227 72 S C 1.621 176.064 174.600 -0.262 0.000 1.026 72 S CA 1.145 59.242 58.200 -0.173 0.000 0.981 72 S CB -0.108 62.956 63.200 -0.227 0.000 0.818 72 S HN 0.355 nan 8.310 nan 0.000 0.472 73 H N 0.412 119.378 119.070 -0.174 0.000 2.470 73 H HA 0.246 4.801 4.556 -0.001 0.000 0.289 73 H C 1.901 177.077 175.328 -0.252 0.000 1.033 73 H CA 1.121 57.046 56.048 -0.204 0.000 1.331 73 H CB -0.023 29.603 29.762 -0.228 0.000 1.414 73 H HN 0.287 nan 8.280 nan 0.000 0.545 74 L N 0.275 121.359 121.223 -0.231 0.000 2.072 74 L HA -0.111 4.229 4.340 -0.001 0.000 0.205 74 L C 2.036 178.845 176.870 -0.102 0.000 1.079 74 L CA 0.929 55.647 54.840 -0.204 0.000 0.752 74 L CB -0.078 41.845 42.059 -0.228 0.000 0.906 74 L HN 0.273 nan 8.230 nan 0.000 0.436 75 E N 0.115 120.260 120.200 -0.092 0.000 2.268 75 E HA -0.180 4.169 4.350 -0.001 0.000 0.195 75 E C 2.182 178.748 176.600 -0.057 0.000 0.995 75 E CA 0.819 57.181 56.400 -0.063 0.000 0.836 75 E CB -0.100 29.564 29.700 -0.060 0.000 0.763 75 E HN 0.449 nan 8.360 nan 0.000 0.491 76 L N 0.305 121.486 121.223 -0.069 0.000 2.156 76 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 76 L C 2.147 179.001 176.870 -0.028 0.000 1.095 76 L CA 0.601 55.410 54.840 -0.051 0.000 0.770 76 L CB 0.129 42.152 42.059 -0.059 0.000 0.914 76 L HN -0.072 nan 8.230 nan 0.000 0.439 77 V N -0.568 119.330 119.914 -0.027 0.000 2.548 77 V HA -0.219 3.901 4.120 -0.001 0.000 0.249 77 V C 2.234 178.322 176.094 -0.010 0.000 1.055 77 V CA 1.462 63.755 62.300 -0.013 0.000 1.065 77 V CB -0.572 31.244 31.823 -0.012 0.000 0.681 77 V HN 0.388 nan 8.190 nan 0.000 0.462 78 K N 0.453 120.842 120.400 -0.017 0.000 2.442 78 K HA -0.083 4.237 4.320 -0.001 0.000 0.198 78 K C 2.279 178.874 176.600 -0.008 0.000 1.044 78 K CA 1.155 57.436 56.287 -0.010 0.000 0.948 78 K CB -0.196 32.295 32.500 -0.014 0.000 0.762 78 K HN 0.427 nan 8.250 nan 0.000 0.472 79 S N 1.202 116.895 115.700 -0.011 0.000 2.370 79 S HA -0.089 4.380 4.470 -0.001 0.000 0.226 79 S C 1.023 175.621 174.600 -0.004 0.000 1.033 79 S CA 0.833 59.027 58.200 -0.009 0.000 1.011 79 S CB -0.092 63.100 63.200 -0.012 0.000 0.852 79 S HN 0.186 nan 8.310 nan 0.000 0.457 80 L N 0.898 122.120 121.223 -0.001 0.000 2.466 80 L HA 0.190 4.530 4.340 -0.001 0.000 0.257 80 L C 0.054 176.928 176.870 0.006 0.000 1.189 80 L CA -0.819 54.023 54.840 0.003 0.000 0.813 80 L CB 0.153 42.216 42.059 0.007 0.000 1.118 80 L HN 0.197 nan 8.230 nan 0.000 0.471 81 C N 2.510 121.814 119.300 0.007 0.000 2.651 81 C HA 0.127 4.586 4.460 -0.001 0.000 0.410 81 C C 0.864 175.862 174.990 0.014 0.000 1.372 81 C CA -0.848 58.175 59.018 0.009 0.000 1.707 81 C CB -1.392 26.352 27.740 0.008 0.000 2.501 81 C HN 0.500 nan 8.230 nan 0.000 0.598 82 L N 2.764 123.996 121.223 0.016 0.000 2.376 82 L HA 0.391 4.731 4.340 -0.001 0.000 0.250 82 L C 0.914 177.800 176.870 0.027 0.000 1.335 82 L CA -0.052 54.801 54.840 0.023 0.000 1.214 82 L CB -1.175 40.898 42.059 0.023 0.000 1.395 82 L HN 0.690 nan 8.230 nan 0.000 0.424 83 G N 2.421 111.238 108.800 0.028 0.000 2.340 83 G HA2 0.243 4.203 3.960 -0.001 0.000 0.245 83 G HA3 0.243 4.203 3.960 -0.001 0.000 0.245 83 G C -1.579 173.344 174.900 0.038 0.000 1.294 83 G CA -0.786 44.331 45.100 0.027 0.000 0.896 83 G HN 0.426 nan 8.290 nan 0.000 0.522 84 P HA -0.119 nan 4.420 nan 0.000 0.215 84 P C 1.987 179.313 177.300 0.043 0.000 1.153 84 P CA 2.137 65.256 63.100 0.031 0.000 0.853 84 P CB 0.222 31.925 31.700 0.004 0.000 0.788 85 T N -4.681 109.884 114.554 0.019 0.000 3.014 85 T HA 0.130 4.480 4.350 -0.001 0.000 0.250 85 T C 1.533 176.287 174.700 0.089 0.000 1.060 85 T CA -0.071 62.038 62.100 0.015 0.000 1.040 85 T CB -0.779 68.046 68.868 -0.071 0.000 0.971 85 T HN -0.098 nan 8.240 nan 0.000 0.497 86 L N 0.463 121.727 121.223 0.068 0.000 2.131 86 L HA 0.429 4.768 4.340 -0.001 0.000 0.206 86 L C 2.018 178.941 176.870 0.089 0.000 1.087 86 L CA 1.094 55.974 54.840 0.067 0.000 0.767 86 L CB -0.491 41.592 42.059 0.040 0.000 0.917 86 L HN 0.221 nan 8.230 nan 0.000 0.441 87 I N -1.786 118.843 120.570 0.098 0.000 2.761 87 I HA -0.208 3.962 4.170 -0.001 0.000 0.261 87 I C 2.050 178.246 176.117 0.131 0.000 1.198 87 I CA 0.793 62.150 61.300 0.096 0.000 1.482 87 I CB -0.208 37.839 38.000 0.079 0.000 1.100 87 I HN 0.362 nan 8.210 nan 0.000 0.445 88 Y N 0.706 121.030 120.300 0.039 0.000 2.274 88 Y HA -0.270 4.280 4.550 -0.001 0.000 0.290 88 Y C 2.396 178.348 175.900 0.086 0.000 1.145 88 Y CA 2.157 60.290 58.100 0.056 0.000 1.203 88 Y CB -0.395 38.076 38.460 0.018 0.000 0.984 88 Y HN 0.152 nan 8.280 nan 0.000 0.533 89 T N 0.200 114.857 114.554 0.173 0.000 2.708 89 T HA -0.207 4.143 4.350 -0.001 0.000 0.266 89 T C 2.114 176.864 174.700 0.083 0.000 1.037 89 T CA 1.424 63.593 62.100 0.115 0.000 1.146 89 T CB -0.724 68.199 68.868 0.092 0.000 0.865 89 T HN 0.467 nan 8.240 nan 0.000 0.435 90 A N 1.393 124.250 122.820 0.061 0.000 1.898 90 A HA -0.023 4.297 4.320 -0.001 0.000 0.216 90 A C 2.238 179.834 177.584 0.019 0.000 1.181 90 A CA 1.770 53.832 52.037 0.042 0.000 0.620 90 A CB -0.485 18.539 19.000 0.040 0.000 0.819 90 A HN 0.440 nan 8.150 nan 0.000 0.442 91 K N -1.667 118.732 120.400 -0.003 0.000 2.097 91 K HA -0.081 4.239 4.320 -0.001 0.000 0.205 91 K C 1.636 178.196 176.600 -0.066 0.000 1.050 91 K CA 1.434 57.696 56.287 -0.041 0.000 0.938 91 K CB -0.294 32.174 32.500 -0.053 0.000 0.718 91 K HN 0.414 nan 8.250 nan 0.000 0.442 92 F N 0.179 119.964 119.950 -0.275 0.000 2.187 92 F HA 0.096 4.622 4.527 -0.001 0.000 0.295 92 F C 1.872 177.637 175.800 -0.057 0.000 1.091 92 F CA 1.576 59.435 58.000 -0.234 0.000 1.308 92 F CB -0.463 38.320 39.000 -0.362 0.000 1.030 92 F HN 0.061 nan 8.300 nan 0.000 0.487 93 G N 0.534 109.365 108.800 0.052 0.000 2.509 93 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.218 93 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.218 93 G C 1.507 176.395 174.900 -0.019 0.000 1.124 93 G CA 0.900 46.013 45.100 0.021 0.000 0.776 93 G HN 0.331 nan 8.290 nan 0.000 0.547 94 I N 0.286 120.828 120.570 -0.046 0.000 2.429 94 I HA 0.032 4.202 4.170 -0.001 0.000 0.247 94 I C 2.767 178.831 176.117 -0.088 0.000 1.099 94 I CA 0.556 61.822 61.300 -0.056 0.000 1.422 94 I CB -0.859 37.111 38.000 -0.051 0.000 1.112 94 I HN 0.006 nan 8.210 nan 0.000 0.430 95 V N 0.782 120.623 119.914 -0.122 0.000 2.453 95 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 95 V C 2.378 178.379 176.094 -0.156 0.000 1.048 95 V CA 1.314 63.531 62.300 -0.139 0.000 1.049 95 V CB -0.647 31.099 31.823 -0.128 0.000 0.672 95 V HN 0.223 nan 8.190 nan 0.000 0.457 96 F N 2.508 122.210 119.950 -0.413 0.000 2.065 96 F HA -0.143 4.383 4.527 -0.001 0.000 0.298 96 F C 0.144 175.861 175.800 -0.138 0.000 1.112 96 F CA 2.412 60.170 58.000 -0.402 0.000 1.212 96 F CB -1.393 37.217 39.000 -0.650 0.000 0.975 96 F HN 0.250 nan 8.300 nan 0.000 0.476 97 P HA -0.153 nan 4.420 nan 0.000 0.219 97 P C 2.277 179.538 177.300 -0.065 0.000 1.150 97 P CA 1.176 64.229 63.100 -0.077 0.000 0.814 97 P CB -0.316 31.373 31.700 -0.019 0.000 0.787 98 L N -1.080 120.080 121.223 -0.105 0.000 2.046 98 L HA -0.092 4.248 4.340 -0.001 0.000 0.208 98 L C 2.106 178.886 176.870 -0.148 0.000 1.077 98 L CA 2.027 56.793 54.840 -0.124 0.000 0.747 98 L CB -1.035 40.937 42.059 -0.144 0.000 0.896 98 L HN -0.037 nan 8.230 nan 0.000 0.432 99 M N -1.332 118.159 119.600 -0.182 0.000 2.200 99 M HA -0.190 4.290 4.480 -0.001 0.000 0.265 99 M C 2.228 178.419 176.300 -0.183 0.000 1.066 99 M CA 1.219 56.356 55.300 -0.272 0.000 1.127 99 M CB -1.309 31.208 32.600 -0.138 0.000 1.379 99 M HN 0.293 nan 8.290 nan 0.000 0.420 100 Y N 0.312 120.493 120.300 -0.199 0.000 2.097 100 Y HA -0.331 4.219 4.550 -0.001 0.000 0.282 100 Y C 2.635 178.532 175.900 -0.005 0.000 1.152 100 Y CA 2.582 60.622 58.100 -0.100 0.000 1.136 100 Y CB -0.722 37.580 38.460 -0.264 0.000 0.975 100 Y HN 0.384 nan 8.280 nan 0.000 0.498 101 H N -0.720 118.318 119.070 -0.054 0.000 2.421 101 H HA -0.103 4.452 4.556 -0.001 0.000 0.298 101 H C 2.005 177.232 175.328 -0.169 0.000 1.087 101 H CA 2.229 58.200 56.048 -0.129 0.000 1.330 101 H CB -0.174 29.485 29.762 -0.171 0.000 1.388 101 H HN 0.393 nan 8.280 nan 0.000 0.526 102 T N -0.715 113.730 114.554 -0.181 0.000 2.701 102 T HA -0.178 4.172 4.350 -0.001 0.000 0.263 102 T C 1.632 176.138 174.700 -0.323 0.000 1.040 102 T CA 1.562 63.467 62.100 -0.326 0.000 1.147 102 T CB -0.519 68.019 68.868 -0.550 0.000 0.865 102 T HN 0.507 nan 8.240 nan 0.000 0.426 103 W N 1.781 122.966 121.300 -0.191 0.000 2.355 103 W HA -0.005 4.655 4.660 -0.001 0.000 0.309 103 W C 2.636 178.973 176.519 -0.303 0.000 1.206 103 W CA 0.300 57.513 57.345 -0.221 0.000 1.284 103 W CB -0.375 28.961 29.460 -0.206 0.000 1.145 103 W HN 0.248 nan 8.180 nan 0.000 0.502 104 N N 0.436 119.015 118.700 -0.203 0.000 2.309 104 N HA -0.118 4.622 4.740 -0.001 0.000 0.182 104 N C 1.932 177.256 175.510 -0.311 0.000 1.018 104 N CA 1.217 54.066 53.050 -0.335 0.000 0.876 104 N CB -0.405 37.775 38.487 -0.512 0.000 0.972 104 N HN 0.189 nan 8.380 nan 0.000 0.434 105 G N 1.313 109.978 108.800 -0.226 0.000 2.422 105 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.218 105 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.218 105 G C 1.591 176.389 174.900 -0.169 0.000 1.146 105 G CA 0.346 45.330 45.100 -0.194 0.000 0.769 105 G HN 0.266 nan 8.290 nan 0.000 0.547 106 I N -0.034 120.447 120.570 -0.149 0.000 2.226 106 I HA -0.128 4.041 4.170 -0.001 0.000 0.245 106 I C 2.804 178.780 176.117 -0.234 0.000 1.100 106 I CA 1.102 62.328 61.300 -0.124 0.000 1.374 106 I CB -0.228 37.756 38.000 -0.026 0.000 1.057 106 I HN 0.092 nan 8.210 nan 0.000 0.413 107 R N 0.126 120.408 120.500 -0.362 0.000 2.081 107 R HA -0.212 4.127 4.340 -0.001 0.000 0.235 107 R C 2.374 177.995 176.300 -1.133 0.000 1.131 107 R CA 1.694 57.365 56.100 -0.714 0.000 0.960 107 R CB -0.240 29.600 30.300 -0.767 0.000 0.856 107 R HN 0.364 nan 8.270 nan 0.000 0.436 108 H N -0.142 118.398 119.070 -0.882 0.000 2.353 108 H HA -0.076 4.479 4.556 -0.001 0.000 0.300 108 H C 1.869 177.074 175.328 -0.205 0.000 1.090 108 H CA 1.953 57.697 56.048 -0.508 0.000 1.327 108 H CB -0.004 29.556 29.762 -0.337 0.000 1.383 108 H HN 0.141 nan 8.280 nan 0.000 0.508 109 L N -0.443 120.726 121.223 -0.090 0.000 2.093 109 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 109 L C 2.064 178.908 176.870 -0.044 0.000 1.085 109 L CA 0.853 55.670 54.840 -0.037 0.000 0.755 109 L CB -0.262 41.769 42.059 -0.045 0.000 0.904 109 L HN 0.299 nan 8.230 nan 0.000 0.435 110 I N -1.469 119.022 120.570 -0.133 0.000 2.286 110 I HA -0.283 3.886 4.170 -0.001 0.000 0.248 110 I C 2.290 178.433 176.117 0.043 0.000 1.115 110 I CA 1.196 62.443 61.300 -0.088 0.000 1.392 110 I CB -0.312 37.589 38.000 -0.166 0.000 1.065 110 I HN 0.365 nan 8.210 nan 0.000 0.418 111 W N 1.212 122.472 121.300 -0.067 0.000 2.379 111 W HA -0.154 4.506 4.660 -0.001 0.000 0.307 111 W C 2.335 178.821 176.519 -0.055 0.000 1.200 111 W CA 0.704 57.998 57.345 -0.085 0.000 1.297 111 W CB -1.306 28.057 29.460 -0.162 0.000 1.140 111 W HN 0.187 nan 8.180 nan 0.000 0.507 112 D N -0.091 120.430 120.400 0.200 0.000 2.263 112 D HA -0.115 4.525 4.640 -0.001 0.000 0.208 112 D C 2.161 178.507 176.300 0.075 0.000 0.971 112 D CA 0.855 54.925 54.000 0.118 0.000 0.867 112 D CB -0.466 40.395 40.800 0.101 0.000 0.929 112 D HN 0.069 nan 8.370 nan 0.000 0.492 113 L N -0.471 120.794 121.223 0.069 0.000 2.376 113 L HA 0.098 4.437 4.340 -0.001 0.000 0.219 113 L C 1.645 178.543 176.870 0.048 0.000 1.133 113 L CA 1.428 56.295 54.840 0.046 0.000 0.816 113 L CB 0.016 42.093 42.059 0.031 0.000 0.933 113 L HN 0.231 nan 8.230 nan 0.000 0.449 114 G N -1.435 107.407 108.800 0.069 0.000 2.211 114 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.201 114 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.201 114 G C 0.466 175.402 174.900 0.060 0.000 0.997 114 G CA -0.094 45.038 45.100 0.052 0.000 0.652 114 G HN 0.310 nan 8.290 nan 0.000 0.500 115 K N 0.053 120.506 120.400 0.088 0.000 2.123 115 K HA 0.544 4.864 4.320 -0.001 0.000 0.259 115 K C 1.013 177.707 176.600 0.156 0.000 0.960 115 K CA -0.069 56.270 56.287 0.086 0.000 0.872 115 K CB 1.598 34.131 32.500 0.056 0.000 1.079 115 K HN 1.245 nan 8.250 nan 0.000 0.440 116 G N 1.917 110.787 108.800 0.117 0.000 2.212 116 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.255 116 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.255 116 G C 0.037 175.023 174.900 0.144 0.000 1.062 116 G CA -0.304 44.888 45.100 0.154 0.000 0.815 116 G HN 0.551 nan 8.290 nan 0.000 0.497 117 L N 1.439 122.674 121.223 0.019 0.000 2.984 117 L HA 0.301 4.640 4.340 -0.001 0.000 0.246 117 L C 1.357 178.169 176.870 -0.097 0.000 1.268 117 L CA 0.359 55.127 54.840 -0.121 0.000 1.054 117 L CB 0.158 42.116 42.059 -0.168 0.000 1.393 117 L HN 0.480 nan 8.230 nan 0.000 0.532 118 T N -4.508 110.021 114.554 -0.042 0.000 2.943 118 T HA 0.328 4.677 4.350 -0.001 0.000 0.284 118 T C 1.511 176.193 174.700 -0.030 0.000 1.015 118 T CA -0.825 61.254 62.100 -0.035 0.000 1.042 118 T CB 2.054 70.915 68.868 -0.012 0.000 1.055 118 T HN -0.157 nan 8.240 nan 0.000 0.500 119 I N 1.851 122.403 120.570 -0.029 0.000 2.208 119 I HA -0.042 4.127 4.170 -0.001 0.000 0.245 119 I C -0.313 175.808 176.117 0.007 0.000 1.097 119 I CA 0.689 61.979 61.300 -0.017 0.000 1.363 119 I CB -2.379 35.613 38.000 -0.014 0.000 1.051 119 I HN 0.614 nan 8.210 nan 0.000 0.413 120 P HA -0.175 nan 4.420 nan 0.000 0.214 120 P C 1.693 179.012 177.300 0.032 0.000 1.162 120 P CA 1.427 64.539 63.100 0.020 0.000 0.879 120 P CB -0.138 31.571 31.700 0.014 0.000 0.786 121 Q N -0.922 118.899 119.800 0.034 0.000 2.181 121 Q HA -0.144 4.195 4.340 -0.001 0.000 0.205 121 Q C 2.307 178.363 176.000 0.093 0.000 0.980 121 Q CA 0.864 56.701 55.803 0.056 0.000 0.862 121 Q CB -0.610 28.164 28.738 0.059 0.000 0.905 121 Q HN 0.120 nan 8.270 nan 0.000 0.429 122 L N -0.072 121.206 121.223 0.091 0.000 2.017 122 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 122 L C 2.160 179.110 176.870 0.133 0.000 1.073 122 L CA 1.886 56.810 54.840 0.140 0.000 0.745 122 L CB -0.520 41.566 42.059 0.044 0.000 0.894 122 L HN 0.171 nan 8.230 nan 0.000 0.432 123 T N -1.737 112.868 114.554 0.086 0.000 2.951 123 T HA -0.140 4.210 4.350 -0.001 0.000 0.268 123 T C 1.775 176.516 174.700 0.068 0.000 1.073 123 T CA 0.960 63.108 62.100 0.080 0.000 1.134 123 T CB -0.101 68.805 68.868 0.062 0.000 0.884 123 T HN 0.397 nan 8.240 nan 0.000 0.479 124 Q N 1.319 121.153 119.800 0.057 0.000 1.990 124 Q HA -0.093 4.246 4.340 -0.001 0.000 0.200 124 Q C 2.833 178.853 176.000 0.032 0.000 0.980 124 Q CA 1.778 57.604 55.803 0.039 0.000 0.832 124 Q CB -0.247 28.509 28.738 0.031 0.000 0.897 124 Q HN 0.663 nan 8.270 nan 0.000 0.427 125 S N -0.111 115.616 115.700 0.044 0.000 2.419 125 S HA -0.089 4.380 4.470 -0.001 0.000 0.233 125 S C 1.993 176.599 174.600 0.010 0.000 1.016 125 S CA 0.990 59.199 58.200 0.014 0.000 0.974 125 S CB -0.614 62.601 63.200 0.026 0.000 0.786 125 S HN 0.460 nan 8.310 nan 0.000 0.492 126 G N 1.529 110.369 108.800 0.067 0.000 2.418 126 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.217 126 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.217 126 G C 1.413 176.351 174.900 0.064 0.000 1.158 126 G CA 1.007 46.157 45.100 0.084 0.000 0.771 126 G HN 0.483 nan 8.290 nan 0.000 0.545 127 V N 0.567 120.512 119.914 0.051 0.000 2.307 127 V HA -0.160 3.960 4.120 -0.001 0.000 0.245 127 V C 3.044 179.136 176.094 -0.003 0.000 1.045 127 V CA 1.428 63.752 62.300 0.039 0.000 1.024 127 V CB -0.391 31.452 31.823 0.034 0.000 0.651 127 V HN 0.247 nan 8.190 nan 0.000 0.449 128 V N -0.173 119.720 119.914 -0.036 0.000 2.282 128 V HA -0.267 3.853 4.120 -0.001 0.000 0.249 128 V C 2.438 178.435 176.094 -0.161 0.000 1.057 128 V CA 2.113 64.354 62.300 -0.099 0.000 1.032 128 V CB -0.649 31.111 31.823 -0.105 0.000 0.645 128 V HN 0.409 nan 8.190 nan 0.000 0.447 129 V N -0.735 119.105 119.914 -0.123 0.000 2.343 129 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 129 V C 2.334 178.392 176.094 -0.060 0.000 1.051 129 V CA 2.029 64.251 62.300 -0.131 0.000 1.036 129 V CB -0.488 31.268 31.823 -0.112 0.000 0.654 129 V HN 0.448 nan 8.190 nan 0.000 0.451 130 L N -0.777 120.464 121.223 0.030 0.000 2.141 130 L HA -0.102 4.238 4.340 -0.001 0.000 0.209 130 L C 2.126 179.046 176.870 0.084 0.000 1.094 130 L CA 1.713 56.630 54.840 0.128 0.000 0.763 130 L CB -0.338 41.813 42.059 0.154 0.000 0.908 130 L HN 0.170 nan 8.230 nan 0.000 0.437 131 I N -1.194 119.377 120.570 0.002 0.000 2.277 131 I HA -0.215 3.955 4.170 -0.001 0.000 0.243 131 I C 2.394 178.464 176.117 -0.079 0.000 1.094 131 I CA 1.159 62.452 61.300 -0.013 0.000 1.393 131 I CB -0.987 36.992 38.000 -0.036 0.000 1.078 131 I HN 0.213 nan 8.210 nan 0.000 0.417 132 L N 0.351 121.414 121.223 -0.266 0.000 2.081 132 L HA -0.256 4.083 4.340 -0.001 0.000 0.212 132 L C 2.526 179.245 176.870 -0.251 0.000 1.080 132 L CA 1.490 56.007 54.840 -0.538 0.000 0.754 132 L CB -0.768 40.489 42.059 -1.337 0.000 0.893 132 L HN 0.266 nan 8.230 nan 0.000 0.433 133 T N -0.804 113.737 114.554 -0.023 0.000 2.643 133 T HA -0.180 4.169 4.350 -0.001 0.000 0.264 133 T C 1.929 176.771 174.700 0.236 0.000 1.045 133 T CA 1.676 63.916 62.100 0.233 0.000 1.155 133 T CB -0.338 68.617 68.868 0.146 0.000 0.863 133 T HN 0.098 nan 8.240 nan 0.000 0.420 134 V N 1.448 121.522 119.914 0.267 0.000 2.407 134 V HA -0.118 4.002 4.120 -0.001 0.000 0.248 134 V C 2.467 178.742 176.094 0.301 0.000 1.055 134 V CA 1.420 63.949 62.300 0.381 0.000 1.049 134 V CB -0.801 31.215 31.823 0.322 0.000 0.662 134 V HN 0.384 nan 8.190 nan 0.000 0.455 135 L N 0.731 122.066 121.223 0.188 0.000 2.044 135 L HA -0.122 4.218 4.340 -0.001 0.000 0.205 135 L C 2.757 179.741 176.870 0.191 0.000 1.075 135 L CA 1.839 56.770 54.840 0.152 0.000 0.747 135 L CB -0.590 41.506 42.059 0.061 0.000 0.903 135 L HN 0.543 nan 8.230 nan 0.000 0.435 136 S N -1.833 114.006 115.700 0.232 0.000 2.406 136 S HA -0.105 4.364 4.470 -0.001 0.000 0.228 136 S C 2.017 176.746 174.600 0.215 0.000 1.020 136 S CA 1.137 59.500 58.200 0.272 0.000 0.965 136 S CB -0.232 63.259 63.200 0.486 0.000 0.798 136 S HN 0.281 nan 8.310 nan 0.000 0.488 137 S N 1.263 117.101 115.700 0.229 0.000 2.387 137 S HA 0.072 4.541 4.470 -0.001 0.000 0.226 137 S C 1.892 176.680 174.600 0.314 0.000 1.026 137 S CA 0.986 59.280 58.200 0.158 0.000 0.972 137 S CB -0.395 62.845 63.200 0.067 0.000 0.814 137 S HN 0.416 nan 8.310 nan 0.000 0.477 138 V N 1.655 121.832 119.914 0.438 0.000 2.453 138 V HA -0.056 4.064 4.120 -0.001 0.000 0.247 138 V C 2.577 178.840 176.094 0.282 0.000 1.048 138 V CA 1.805 64.357 62.300 0.420 0.000 1.049 138 V CB -1.297 30.733 31.823 0.345 0.000 0.672 138 V HN 0.573 nan 8.190 nan 0.000 0.457 139 G N -0.532 108.398 108.800 0.216 0.000 2.422 139 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.218 139 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.218 139 G C 1.560 176.541 174.900 0.135 0.000 1.140 139 G CA 0.669 45.866 45.100 0.160 0.000 0.775 139 G HN 0.472 nan 8.290 nan 0.000 0.545 140 L N 0.225 121.522 121.223 0.124 0.000 2.249 140 L HA 0.208 4.547 4.340 -0.001 0.000 0.207 140 L C 3.189 180.102 176.870 0.072 0.000 1.090 140 L CA 0.638 55.525 54.840 0.078 0.000 0.802 140 L CB -0.077 42.007 42.059 0.042 0.000 0.947 140 L HN 0.257 nan 8.230 nan 0.000 0.453 141 A N 0.043 122.916 122.820 0.088 0.000 2.015 141 A HA -0.030 4.290 4.320 -0.001 0.000 0.219 141 A C 2.310 179.991 177.584 0.162 0.000 1.163 141 A CA 1.353 53.413 52.037 0.038 0.000 0.646 141 A CB -0.434 18.467 19.000 -0.164 0.000 0.806 141 A HN 0.346 nan 8.150 nan 0.000 0.448 142 A N -1.121 121.826 122.820 0.211 0.000 2.235 142 A HA 0.382 4.702 4.320 -0.001 0.000 0.208 142 A C 1.198 178.857 177.584 0.126 0.000 1.172 142 A CA 0.166 52.324 52.037 0.201 0.000 0.786 142 A CB -0.351 18.757 19.000 0.180 0.000 0.804 142 A HN 0.547 nan 8.150 nan 0.000 0.479 143 M N 0.000 119.661 119.600 0.101 0.000 2.572 143 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 143 M CA 0.000 55.343 55.300 0.072 0.000 0.988 143 M CB 0.000 32.633 32.600 0.056 0.000 1.302 143 M HN 0.000 nan 8.290 nan 0.000 0.411