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 1sbk_1_A DATA FIRST_RESID 2 DATA SEQUENCE IWKRKITLEA LNAXGEGNXV GFLDIRFEHI GDDTLEATXP VDSRTKQPFG DATA SEQUENCE LLHGGASVVL AESIGSVAGY LCTEGEQKVV GLEINANHVR SAREGRVRGV DATA SEQUENCE CKPLHLGSRH QVWQIEIFDE KGRLCCSSRL TTAILLE 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.914 176.117 -0.339 0.000 1.063 2 I CA 0.000 61.002 61.300 -0.496 0.000 1.566 2 I CB 0.000 37.677 38.000 -0.539 0.000 1.214 3 W N 3.454 124.778 121.300 0.041 0.000 2.190 3 W HA 0.454 5.115 4.660 0.001 0.000 0.330 3 W C 1.169 177.679 176.519 -0.014 0.000 1.299 3 W CA -0.595 56.759 57.345 0.015 0.000 1.215 3 W CB 0.720 30.179 29.460 -0.002 0.000 1.147 3 W HN -0.119 nan 8.180 nan 0.000 0.563 4 K N 0.928 121.458 120.400 0.217 0.000 2.436 4 K HA 0.167 4.487 4.320 0.001 0.000 0.198 4 K C 0.381 177.000 176.600 0.031 0.000 1.174 4 K CA 0.087 56.422 56.287 0.080 0.000 0.951 4 K CB 0.509 33.025 32.500 0.027 0.000 1.040 4 K HN 0.340 nan 8.250 nan 0.000 0.536 5 R N 1.709 122.213 120.500 0.006 0.000 2.346 5 R HA 0.243 4.583 4.340 0.001 0.000 0.311 5 R C -0.653 175.620 176.300 -0.045 0.000 0.983 5 R CA -0.336 55.724 56.100 -0.066 0.000 0.880 5 R CB 1.359 31.549 30.300 -0.184 0.000 1.100 5 R HN -0.148 nan 8.270 nan 0.000 0.453 6 K N 3.731 124.107 120.400 -0.039 0.000 2.206 6 K HA 0.284 4.605 4.320 0.001 0.000 0.268 6 K C -0.527 176.032 176.600 -0.069 0.000 1.111 6 K CA 0.037 56.299 56.287 -0.042 0.000 0.955 6 K CB 0.477 32.965 32.500 -0.019 0.000 1.406 6 K HN 0.448 nan 8.250 nan 0.000 0.427 7 I N 1.840 122.343 120.570 -0.112 0.000 2.569 7 I HA 0.193 4.363 4.170 0.001 0.000 0.290 7 I C 0.084 176.109 176.117 -0.153 0.000 1.088 7 I CA -0.477 60.755 61.300 -0.114 0.000 1.047 7 I CB 1.878 39.815 38.000 -0.105 0.000 1.237 7 I HN 0.522 nan 8.210 nan 0.000 0.421 8 T N 4.239 118.723 114.554 -0.116 0.000 2.828 8 T HA 0.283 4.634 4.350 0.001 0.000 0.290 8 T C 1.349 175.969 174.700 -0.134 0.000 1.019 8 T CA -0.567 61.464 62.100 -0.116 0.000 1.031 8 T CB 1.111 69.936 68.868 -0.073 0.000 1.001 8 T HN 0.618 nan 8.240 nan 0.000 0.531 9 L N 0.247 121.400 121.223 -0.117 0.000 2.131 9 L HA -0.054 4.286 4.340 0.001 0.000 0.210 9 L C 3.022 179.866 176.870 -0.042 0.000 1.092 9 L CA 1.721 56.510 54.840 -0.086 0.000 0.759 9 L CB -0.709 41.336 42.059 -0.024 0.000 0.903 9 L HN 0.899 nan 8.230 nan 0.000 0.435 10 E N 0.742 120.921 120.200 -0.035 0.000 2.038 10 E HA -0.283 4.067 4.350 0.001 0.000 0.195 10 E C 2.241 178.825 176.600 -0.026 0.000 1.000 10 E CA 1.498 57.887 56.400 -0.018 0.000 0.803 10 E CB -0.016 29.673 29.700 -0.019 0.000 0.750 10 E HN 0.458 nan 8.360 nan 0.000 0.448 11 A N 0.922 123.712 122.820 -0.049 0.000 1.902 11 A HA -0.160 4.161 4.320 0.001 0.000 0.217 11 A C 2.233 179.773 177.584 -0.075 0.000 1.181 11 A CA 1.201 53.206 52.037 -0.054 0.000 0.623 11 A CB -0.698 18.266 19.000 -0.060 0.000 0.818 11 A HN 0.320 nan 8.150 nan 0.000 0.443 12 L N -0.113 121.033 121.223 -0.128 0.000 1.989 12 L HA -0.250 4.091 4.340 0.001 0.000 0.211 12 L C 2.429 179.267 176.870 -0.053 0.000 1.071 12 L CA 1.577 56.288 54.840 -0.217 0.000 0.749 12 L CB -0.568 41.210 42.059 -0.469 0.000 0.890 12 L HN 0.406 nan 8.230 nan 0.000 0.431 13 N N 0.075 118.806 118.700 0.051 0.000 2.166 13 N HA -0.071 4.670 4.740 0.001 0.000 0.186 13 N C 0.961 176.505 175.510 0.056 0.000 1.019 13 N CA 0.982 54.105 53.050 0.122 0.000 0.856 13 N CB -0.376 38.174 38.487 0.106 0.000 0.993 13 N HN 0.317 nan 8.380 nan 0.000 0.426 17 E N 1.035 121.253 120.200 0.029 0.000 2.376 17 E HA 0.427 4.778 4.350 0.001 0.000 0.266 17 E C 1.256 177.867 176.600 0.019 0.000 1.009 17 E CA 1.058 57.475 56.400 0.029 0.000 0.902 17 E CB 1.032 30.744 29.700 0.020 0.000 0.972 17 E HN 0.983 nan 8.360 nan 0.000 0.439 18 G N 3.217 112.033 108.800 0.026 0.000 2.194 18 G HA2 -0.277 3.684 3.960 0.001 0.000 0.236 18 G HA3 -0.277 3.684 3.960 0.001 0.000 0.236 18 G C 0.198 175.095 174.900 -0.007 0.000 0.987 18 G CA 0.391 45.495 45.100 0.007 0.000 0.635 18 G HN 0.633 nan 8.290 nan 0.000 0.520 22 G N -0.295 108.552 108.800 0.077 0.000 2.403 22 G HA2 -0.227 3.734 3.960 0.001 0.000 0.216 22 G HA3 -0.227 3.734 3.960 0.001 0.000 0.216 22 G C 1.313 176.273 174.900 0.101 0.000 1.154 22 G CA 1.267 46.410 45.100 0.072 0.000 0.784 22 G HN 0.438 nan 8.290 nan 0.000 0.538 23 F N 1.099 121.035 119.950 -0.024 0.000 2.171 23 F HA 0.098 4.625 4.527 0.001 0.000 0.300 23 F C 1.979 177.760 175.800 -0.032 0.000 1.090 23 F CA 0.989 58.973 58.000 -0.027 0.000 1.293 23 F CB 0.051 39.033 39.000 -0.029 0.000 1.013 23 F HN 0.023 nan 8.300 nan 0.000 0.486 24 L N -0.124 121.055 121.223 -0.073 0.000 2.628 24 L HA 0.097 4.438 4.340 0.001 0.000 0.229 24 L C 0.299 177.092 176.870 -0.129 0.000 1.137 24 L CA 0.455 55.192 54.840 -0.172 0.000 0.909 24 L CB -0.611 41.407 42.059 -0.069 0.000 1.137 24 L HN 0.066 nan 8.230 nan 0.000 0.470 25 D N 1.239 121.582 120.400 -0.094 0.000 2.751 25 D HA -0.237 4.404 4.640 0.001 0.000 0.233 25 D C -0.016 176.237 176.300 -0.079 0.000 1.149 25 D CA 0.501 54.457 54.000 -0.074 0.000 0.682 25 D CB -0.966 39.783 40.800 -0.085 0.000 1.068 25 D HN 0.266 nan 8.370 nan 0.000 0.429 26 I N 0.884 121.402 120.570 -0.087 0.000 2.471 26 I HA 0.183 4.354 4.170 0.001 0.000 0.286 26 I C 0.953 176.965 176.117 -0.174 0.000 1.079 26 I CA 0.139 61.349 61.300 -0.149 0.000 1.398 26 I CB 0.628 38.524 38.000 -0.173 0.000 1.403 26 I HN -0.013 nan 8.210 nan 0.000 0.530 27 R N 6.003 126.380 120.500 -0.206 0.000 2.561 27 R HA 0.464 4.804 4.340 0.001 0.000 0.297 27 R C -1.344 174.824 176.300 -0.221 0.000 0.969 27 R CA -0.782 55.233 56.100 -0.142 0.000 0.879 27 R CB 1.760 32.033 30.300 -0.046 0.000 1.178 27 R HN 0.301 nan 8.270 nan 0.000 0.445 28 F N 1.722 121.661 119.950 -0.019 0.000 2.438 28 F HA 0.143 4.671 4.527 0.001 0.000 0.356 28 F C 1.383 177.181 175.800 -0.004 0.000 1.099 28 F CA 0.202 58.190 58.000 -0.019 0.000 1.185 28 F CB 1.046 40.014 39.000 -0.052 0.000 1.115 28 F HN 0.553 nan 8.300 nan 0.000 0.526 29 E N 0.632 120.926 120.200 0.157 0.000 2.541 29 E HA 0.040 4.391 4.350 0.001 0.000 0.219 29 E C -0.226 176.485 176.600 0.184 0.000 0.922 29 E CA 0.065 56.542 56.400 0.130 0.000 1.095 29 E CB 0.819 30.572 29.700 0.088 0.000 1.112 29 E HN 0.449 nan 8.360 nan 0.000 0.516 30 H N 0.029 119.150 119.070 0.084 0.000 3.079 30 H HA 0.438 4.995 4.556 0.001 0.000 0.356 30 H C -1.962 173.412 175.328 0.076 0.000 1.221 30 H CA -0.639 55.450 56.048 0.070 0.000 1.185 30 H CB 1.711 31.515 29.762 0.070 0.000 1.882 30 H HN 0.064 nan 8.280 nan 0.000 0.543 31 I N 3.522 123.834 120.570 -0.430 0.000 2.571 31 I HA 0.577 4.747 4.170 0.001 0.000 0.289 31 I C -0.558 175.451 176.117 -0.181 0.000 1.115 31 I CA -0.334 60.875 61.300 -0.152 0.000 1.045 31 I CB 1.515 39.342 38.000 -0.288 0.000 1.238 31 I HN 0.660 nan 8.210 nan 0.000 0.424 32 G N 4.041 113.026 108.800 0.307 0.000 2.938 32 G HA2 0.234 4.195 3.960 0.001 0.000 0.258 32 G HA3 0.234 4.195 3.960 0.001 0.000 0.258 32 G C -0.029 175.145 174.900 0.455 0.000 1.356 32 G CA -0.181 45.133 45.100 0.357 0.000 1.052 32 G HN 0.579 nan 8.290 nan 0.000 0.550 33 D N -0.081 120.470 120.400 0.251 0.000 2.149 33 D HA -0.073 4.568 4.640 0.001 0.000 0.198 33 D C 1.226 177.445 176.300 -0.135 0.000 0.990 33 D CA 1.741 55.795 54.000 0.089 0.000 0.839 33 D CB 0.249 41.066 40.800 0.029 0.000 0.948 33 D HN 0.590 nan 8.370 nan 0.000 0.460 34 D N -0.787 119.613 120.400 0.000 0.000 2.651 34 D HA -0.010 4.631 4.640 0.001 0.000 0.280 34 D C -0.441 175.972 176.300 0.189 0.000 1.496 34 D CA -0.179 53.752 54.000 -0.116 0.000 0.792 34 D CB 0.015 40.755 40.800 -0.099 0.000 1.144 34 D HN 0.126 nan 8.370 nan 0.000 0.470 35 T N -1.755 113.067 114.554 0.446 0.000 2.900 35 T HA 0.625 4.976 4.350 0.001 0.000 0.303 35 T C -1.168 173.870 174.700 0.564 0.000 1.142 35 T CA -0.879 61.507 62.100 0.477 0.000 1.007 35 T CB 2.523 71.586 68.868 0.325 0.000 1.156 35 T HN 0.042 nan 8.240 nan 0.000 0.490 36 L N 1.017 122.495 121.223 0.424 0.000 2.410 36 L HA 0.700 5.041 4.340 0.001 0.000 0.270 36 L C -1.042 175.987 176.870 0.266 0.000 0.983 36 L CA -0.363 54.656 54.840 0.298 0.000 0.822 36 L CB 1.973 44.132 42.059 0.167 0.000 1.285 36 L HN 0.913 nan 8.230 nan 0.000 0.409 37 E N 3.346 123.706 120.200 0.266 0.000 2.266 37 E HA 0.860 5.210 4.350 0.001 0.000 0.268 37 E C -1.334 175.333 176.600 0.113 0.000 0.879 37 E CA -0.942 55.566 56.400 0.180 0.000 0.762 37 E CB 2.200 31.995 29.700 0.159 0.000 1.199 37 E HN 0.734 nan 8.360 nan 0.000 0.422 38 A N 1.457 124.260 122.820 -0.028 0.000 2.556 38 A HA 0.784 5.105 4.320 0.001 0.000 0.294 38 A C -0.424 177.078 177.584 -0.137 0.000 1.091 38 A CA -0.661 51.245 52.037 -0.218 0.000 0.704 38 A CB 1.686 20.288 19.000 -0.665 0.000 1.300 38 A HN 0.586 nan 8.150 nan 0.000 0.406 42 V N 1.957 121.854 119.914 -0.028 0.000 2.217 42 V HA 0.358 4.479 4.120 0.001 0.000 0.264 42 V C 0.045 176.124 176.094 -0.026 0.000 1.107 42 V CA 0.000 62.288 62.300 -0.020 0.000 0.913 42 V CB -0.000 31.819 31.823 -0.006 0.000 1.153 42 V HN 0.794 nan 8.190 nan 0.000 0.469 43 D N 1.577 121.951 120.400 -0.042 0.000 2.758 43 D HA 0.285 4.926 4.640 0.001 0.000 0.262 43 D C 1.498 177.766 176.300 -0.053 0.000 1.113 43 D CA 0.110 54.081 54.000 -0.048 0.000 1.114 43 D CB 0.544 41.306 40.800 -0.064 0.000 1.363 43 D HN 0.157 nan 8.370 nan 0.000 0.617 44 S N -0.746 114.918 115.700 -0.058 0.000 2.402 44 S HA -0.253 4.217 4.470 0.001 0.000 0.233 44 S C 1.544 176.100 174.600 -0.073 0.000 1.030 44 S CA 0.946 59.112 58.200 -0.056 0.000 1.003 44 S CB -0.564 62.604 63.200 -0.054 0.000 0.813 44 S HN 0.476 nan 8.310 nan 0.000 0.477 45 R N 0.902 121.327 120.500 -0.125 0.000 2.297 45 R HA 0.105 4.446 4.340 0.001 0.000 0.197 45 R C 1.538 177.767 176.300 -0.119 0.000 0.943 45 R CA 1.205 57.203 56.100 -0.170 0.000 1.038 45 R CB -0.033 30.035 30.300 -0.387 0.000 0.957 45 R HN 0.793 nan 8.270 nan 0.000 0.484 46 T N -3.626 110.880 114.554 -0.079 0.000 3.016 46 T HA 0.249 4.599 4.350 0.001 0.000 0.271 46 T C 0.511 175.222 174.700 0.019 0.000 0.968 46 T CA -0.425 61.649 62.100 -0.044 0.000 0.891 46 T CB 0.579 69.417 68.868 -0.049 0.000 1.149 46 T HN -0.136 nan 8.240 nan 0.000 0.524 47 K N 2.159 122.567 120.400 0.013 0.000 2.098 47 K HA 0.435 4.756 4.320 0.001 0.000 0.257 47 K C 0.435 177.068 176.600 0.056 0.000 0.999 47 K CA -0.713 55.594 56.287 0.032 0.000 0.924 47 K CB 1.081 33.584 32.500 0.004 0.000 1.028 47 K HN 0.516 nan 8.250 nan 0.000 0.466 48 Q N 1.024 120.837 119.800 0.023 0.000 2.222 48 Q HA 0.235 4.576 4.340 0.001 0.000 0.211 48 Q C -2.056 173.867 176.000 -0.128 0.000 1.013 48 Q CA -1.557 54.219 55.803 -0.045 0.000 0.993 48 Q CB 0.115 28.771 28.738 -0.137 0.000 1.151 48 Q HN 0.182 nan 8.270 nan 0.000 0.544 49 P HA -0.111 nan 4.420 nan 0.000 0.219 49 P C -0.213 176.836 177.300 -0.420 0.000 1.146 49 P CA 1.214 64.044 63.100 -0.449 0.000 0.808 49 P CB 0.091 31.347 31.700 -0.740 0.000 0.779 50 F N -1.747 118.191 119.950 -0.020 0.000 2.660 50 F HA 0.427 4.954 4.527 0.001 0.000 0.297 50 F C 1.773 177.562 175.800 -0.019 0.000 1.132 50 F CA 0.067 58.055 58.000 -0.020 0.000 1.372 50 F CB -0.778 38.206 39.000 -0.027 0.000 1.003 50 F HN -0.020 nan 8.300 nan 0.000 0.524 51 G N 0.163 109.019 108.800 0.094 0.000 2.179 51 G HA2 -0.290 3.670 3.960 0.001 0.000 0.260 51 G HA3 -0.290 3.670 3.960 0.001 0.000 0.260 51 G C 0.251 175.178 174.900 0.046 0.000 0.977 51 G CA -0.054 45.082 45.100 0.060 0.000 0.641 51 G HN 0.305 nan 8.290 nan 0.000 0.533 52 L N 0.582 121.837 121.223 0.053 0.000 2.379 52 L HA 0.541 4.882 4.340 0.001 0.000 0.269 52 L C 1.310 178.189 176.870 0.014 0.000 1.084 52 L CA -1.035 53.822 54.840 0.029 0.000 0.802 52 L CB 1.305 43.379 42.059 0.026 0.000 1.175 52 L HN 0.153 nan 8.230 nan 0.000 0.448 53 L N 2.829 124.059 121.223 0.011 0.000 2.499 53 L HA 0.000 4.341 4.340 0.001 0.000 0.273 53 L C 0.320 177.207 176.870 0.029 0.000 1.195 53 L CA -0.097 54.756 54.840 0.022 0.000 0.882 53 L CB 0.215 42.282 42.059 0.015 0.000 1.133 53 L HN 0.566 nan 8.230 nan 0.000 0.483 54 H N 4.269 123.309 119.070 -0.050 0.000 2.848 54 H HA 0.030 4.587 4.556 0.002 0.000 0.317 54 H C 1.019 176.296 175.328 -0.086 0.000 1.046 54 H CA 0.591 56.600 56.048 -0.066 0.000 1.470 54 H CB 1.721 31.454 29.762 -0.049 0.000 1.483 54 H HN 0.855 nan 8.280 nan 0.000 0.548 55 G N 3.571 112.365 108.800 -0.010 0.000 2.475 55 G HA2 -0.288 3.673 3.960 0.001 0.000 0.220 55 G HA3 -0.288 3.673 3.960 0.001 0.000 0.220 55 G C 1.663 176.667 174.900 0.174 0.000 1.125 55 G CA 0.624 45.638 45.100 -0.143 0.000 0.755 55 G HN 0.711 nan 8.290 nan 0.000 0.565 56 G N 0.876 109.937 108.800 0.435 0.000 2.432 56 G HA2 0.082 4.042 3.960 0.001 0.000 0.219 56 G HA3 0.082 4.042 3.960 0.001 0.000 0.219 56 G C 1.982 176.904 174.900 0.038 0.000 1.135 56 G CA 1.361 46.560 45.100 0.165 0.000 0.767 56 G HN 0.626 nan 8.290 nan 0.000 0.550 57 A N 0.782 123.614 122.820 0.020 0.000 1.930 57 A HA 0.053 4.374 4.320 0.001 0.000 0.217 57 A C 2.679 180.276 177.584 0.021 0.000 1.175 57 A CA 2.112 54.143 52.037 -0.010 0.000 0.627 57 A CB -0.489 18.507 19.000 -0.007 0.000 0.815 57 A HN 0.292 nan 8.150 nan 0.000 0.443 58 S N -0.437 115.300 115.700 0.062 0.000 2.383 58 S HA -0.107 4.363 4.470 0.001 0.000 0.227 58 S C 1.815 176.450 174.600 0.057 0.000 1.026 58 S CA 1.403 59.640 58.200 0.061 0.000 0.981 58 S CB -0.316 62.950 63.200 0.110 0.000 0.818 58 S HN 0.350 nan 8.310 nan 0.000 0.472 59 V N 1.313 121.280 119.914 0.088 0.000 2.548 59 V HA -0.075 4.046 4.120 0.001 0.000 0.249 59 V C 2.241 178.354 176.094 0.032 0.000 1.055 59 V CA 1.026 63.365 62.300 0.064 0.000 1.065 59 V CB -0.625 31.250 31.823 0.086 0.000 0.681 59 V HN 0.320 nan 8.190 nan 0.000 0.462 60 V N -0.045 119.881 119.914 0.020 0.000 2.343 60 V HA -0.244 3.877 4.120 0.001 0.000 0.247 60 V C 2.394 178.481 176.094 -0.010 0.000 1.051 60 V CA 2.118 64.420 62.300 0.004 0.000 1.036 60 V CB -0.560 31.259 31.823 -0.007 0.000 0.654 60 V HN 0.525 nan 8.190 nan 0.000 0.451 61 L N 0.860 122.070 121.223 -0.022 0.000 2.046 61 L HA -0.083 4.257 4.340 0.001 0.000 0.208 61 L C 2.413 179.259 176.870 -0.039 0.000 1.077 61 L CA 2.410 57.218 54.840 -0.053 0.000 0.747 61 L CB -0.959 41.065 42.059 -0.057 0.000 0.896 61 L HN 0.217 nan 8.230 nan 0.000 0.432 62 A N -0.930 121.884 122.820 -0.010 0.000 1.873 62 A HA -0.244 4.077 4.320 0.001 0.000 0.215 62 A C 2.343 179.938 177.584 0.017 0.000 1.186 62 A CA 1.717 53.758 52.037 0.007 0.000 0.616 62 A CB -0.699 18.311 19.000 0.015 0.000 0.823 62 A HN 0.593 nan 8.150 nan 0.000 0.442 63 E N -0.350 119.862 120.200 0.020 0.000 2.152 63 E HA -0.095 4.256 4.350 0.001 0.000 0.192 63 E C 2.111 178.720 176.600 0.015 0.000 0.983 63 E CA 1.015 57.430 56.400 0.025 0.000 0.818 63 E CB -0.021 29.697 29.700 0.030 0.000 0.758 63 E HN 0.549 nan 8.360 nan 0.000 0.467 64 S N 0.379 116.087 115.700 0.012 0.000 2.356 64 S HA -0.126 4.344 4.470 0.001 0.000 0.223 64 S C 1.892 176.549 174.600 0.096 0.000 1.032 64 S CA 1.023 59.246 58.200 0.038 0.000 1.005 64 S CB -0.144 63.061 63.200 0.009 0.000 0.867 64 S HN 0.294 nan 8.310 nan 0.000 0.449 65 I N 1.188 121.790 120.570 0.054 0.000 2.202 65 I HA -0.096 4.075 4.170 0.001 0.000 0.242 65 I C 2.761 178.853 176.117 -0.041 0.000 1.091 65 I CA 1.158 62.530 61.300 0.119 0.000 1.368 65 I CB -1.016 37.013 38.000 0.048 0.000 1.058 65 I HN 0.363 nan 8.210 nan 0.000 0.410 66 G N 0.925 109.662 108.800 -0.105 0.000 2.440 66 G HA2 -0.290 3.670 3.960 0.001 0.000 0.218 66 G HA3 -0.290 3.670 3.960 0.001 0.000 0.218 66 G C 1.811 176.444 174.900 -0.445 0.000 1.154 66 G CA 1.258 46.166 45.100 -0.320 0.000 0.767 66 G HN 0.517 nan 8.290 nan 0.000 0.552 67 S N 0.643 116.246 115.700 -0.163 0.000 2.387 67 S HA -0.110 4.361 4.470 0.001 0.000 0.226 67 S C 2.475 177.022 174.600 -0.088 0.000 1.026 67 S CA 1.641 59.788 58.200 -0.088 0.000 0.972 67 S CB -0.653 62.537 63.200 -0.017 0.000 0.814 67 S HN 0.691 nan 8.310 nan 0.000 0.477 68 V N 0.388 120.242 119.914 -0.101 0.000 2.453 68 V HA 0.172 4.293 4.120 0.001 0.000 0.247 68 V C 2.719 178.732 176.094 -0.135 0.000 1.048 68 V CA 1.130 63.364 62.300 -0.109 0.000 1.049 68 V CB -1.696 29.988 31.823 -0.232 0.000 0.672 68 V HN 0.521 nan 8.190 nan 0.000 0.457 69 A N 1.609 124.243 122.820 -0.310 0.000 1.877 69 A HA 0.045 4.366 4.320 0.001 0.000 0.216 69 A C 2.419 179.883 177.584 -0.200 0.000 1.186 69 A CA 2.056 53.862 52.037 -0.385 0.000 0.620 69 A CB -1.569 16.928 19.000 -0.838 0.000 0.822 69 A HN 0.690 nan 8.150 nan 0.000 0.443 70 G N -1.629 106.962 108.800 -0.348 0.000 2.418 70 G HA2 -0.291 3.670 3.960 0.001 0.000 0.217 70 G HA3 -0.291 3.670 3.960 0.001 0.000 0.217 70 G C 1.558 176.624 174.900 0.277 0.000 1.158 70 G CA 1.333 46.621 45.100 0.314 0.000 0.771 70 G HN 0.627 nan 8.290 nan 0.000 0.545 71 Y N 0.840 121.161 120.300 0.035 0.000 2.145 71 Y HA -0.060 4.491 4.550 0.001 0.000 0.286 71 Y C 2.372 178.297 175.900 0.041 0.000 1.145 71 Y CA 1.113 59.226 58.100 0.021 0.000 1.148 71 Y CB -0.317 38.117 38.460 -0.043 0.000 0.981 71 Y HN 0.073 nan 8.280 nan 0.000 0.507 72 L N -0.337 120.895 121.223 0.015 0.000 2.353 72 L HA -0.201 4.139 4.340 0.001 0.000 0.220 72 L C 1.849 178.806 176.870 0.144 0.000 1.133 72 L CA 1.099 55.912 54.840 -0.046 0.000 0.798 72 L CB -1.111 40.891 42.059 -0.095 0.000 0.922 72 L HN 0.424 nan 8.230 nan 0.000 0.445 73 C N -1.061 118.378 119.300 0.230 0.000 2.693 73 C HA 0.251 4.712 4.460 0.001 0.000 0.286 73 C C 1.433 176.473 174.990 0.085 0.000 1.277 73 C CA 0.139 59.296 59.018 0.231 0.000 1.705 73 C CB -1.581 26.366 27.740 0.345 0.000 1.879 73 C HN 0.585 nan 8.230 nan 0.000 0.607 74 T N -2.052 112.492 114.554 -0.017 0.000 2.841 74 T HA 0.658 5.009 4.350 0.001 0.000 0.276 74 T C -0.980 173.651 174.700 -0.116 0.000 1.003 74 T CA -0.497 61.570 62.100 -0.056 0.000 0.995 74 T CB 1.735 70.572 68.868 -0.051 0.000 1.260 74 T HN 0.330 nan 8.240 nan 0.000 0.581 75 E N -0.928 119.217 120.200 -0.093 0.000 2.317 75 E HA 0.535 4.886 4.350 0.001 0.000 0.270 75 E C 0.698 177.254 176.600 -0.072 0.000 0.885 75 E CA -0.686 55.661 56.400 -0.089 0.000 0.760 75 E CB 1.800 31.471 29.700 -0.048 0.000 1.227 75 E HN 1.104 nan 8.360 nan 0.000 0.434 76 G N 2.106 110.867 108.800 -0.066 0.000 2.698 76 G HA2 -0.436 3.525 3.960 0.001 0.000 0.337 76 G HA3 -0.436 3.525 3.960 0.001 0.000 0.337 76 G C 0.738 175.635 174.900 -0.004 0.000 1.286 76 G CA 0.889 45.971 45.100 -0.030 0.000 1.000 76 G HN 0.716 nan 8.290 nan 0.000 0.547 77 E N 1.479 121.685 120.200 0.009 0.000 2.478 77 E HA 0.010 4.361 4.350 0.001 0.000 0.198 77 E C 1.364 177.988 176.600 0.040 0.000 1.046 77 E CA 0.222 56.639 56.400 0.029 0.000 0.870 77 E CB 0.011 29.723 29.700 0.021 0.000 0.818 77 E HN 0.575 nan 8.360 nan 0.000 0.527 78 Q N 1.229 121.042 119.800 0.022 0.000 2.395 78 Q HA 0.083 4.424 4.340 0.001 0.000 0.271 78 Q C -0.242 175.810 176.000 0.088 0.000 1.026 78 Q CA 0.758 56.580 55.803 0.031 0.000 0.900 78 Q CB 0.687 29.427 28.738 0.002 0.000 1.266 78 Q HN -0.182 nan 8.270 nan 0.000 0.430 79 K N 0.542 121.004 120.400 0.103 0.000 2.482 79 K HA 0.567 4.888 4.320 0.001 0.000 0.257 79 K C -1.812 174.872 176.600 0.141 0.000 0.969 79 K CA -0.676 55.709 56.287 0.165 0.000 0.842 79 K CB 2.015 34.580 32.500 0.109 0.000 1.359 79 K HN 0.342 nan 8.250 nan 0.000 0.441 80 V N 2.457 122.472 119.914 0.169 0.000 2.604 80 V HA 0.612 4.733 4.120 0.001 0.000 0.305 80 V C -0.906 175.249 176.094 0.102 0.000 1.043 80 V CA -0.884 61.502 62.300 0.143 0.000 0.888 80 V CB 1.832 33.771 31.823 0.192 0.000 0.995 80 V HN 0.503 nan 8.190 nan 0.000 0.429 81 V N 2.448 122.421 119.914 0.098 0.000 2.604 81 V HA 0.684 4.805 4.120 0.001 0.000 0.305 81 V C 0.644 176.797 176.094 0.099 0.000 1.043 81 V CA -0.642 61.706 62.300 0.080 0.000 0.888 81 V CB 2.017 33.880 31.823 0.066 0.000 0.995 81 V HN 0.964 nan 8.190 nan 0.000 0.429 82 G N 2.074 110.924 108.800 0.083 0.000 2.360 82 G HA2 0.412 4.373 3.960 0.001 0.000 0.279 82 G HA3 0.412 4.373 3.960 0.001 0.000 0.279 82 G C 0.284 175.236 174.900 0.086 0.000 1.189 82 G CA -0.090 45.066 45.100 0.093 0.000 0.941 82 G HN 0.571 nan 8.290 nan 0.000 0.445 83 L N 1.148 122.432 121.223 0.102 0.000 2.286 83 L HA 0.356 4.697 4.340 0.001 0.000 0.203 83 L C 0.924 177.835 176.870 0.068 0.000 1.068 83 L CA 1.171 56.063 54.840 0.087 0.000 0.811 83 L CB 0.032 42.156 42.059 0.107 0.000 0.989 83 L HN 0.712 nan 8.230 nan 0.000 0.467 84 E N -0.808 119.436 120.200 0.073 0.000 2.335 84 E HA 0.500 4.850 4.350 0.001 0.000 0.280 84 E C -1.465 175.173 176.600 0.064 0.000 0.918 84 E CA -0.360 56.074 56.400 0.056 0.000 0.765 84 E CB 1.621 31.347 29.700 0.043 0.000 1.218 84 E HN 0.071 nan 8.360 nan 0.000 0.425 85 I N 3.426 124.027 120.570 0.051 0.000 2.769 85 I HA 0.647 4.818 4.170 0.001 0.000 0.298 85 I C -1.924 174.211 176.117 0.030 0.000 1.128 85 I CA -0.759 60.571 61.300 0.050 0.000 1.031 85 I CB 1.701 39.733 38.000 0.053 0.000 1.235 85 I HN 0.844 nan 8.210 nan 0.000 0.423 86 N N 5.478 124.189 118.700 0.019 0.000 2.396 86 N HA 0.879 5.620 4.740 0.001 0.000 0.275 86 N C -1.717 173.770 175.510 -0.038 0.000 1.218 86 N CA -0.676 52.369 53.050 -0.008 0.000 0.812 86 N CB 2.225 40.707 38.487 -0.008 0.000 1.592 86 N HN 0.723 nan 8.380 nan 0.000 0.480 87 A N 0.723 123.485 122.820 -0.097 0.000 2.574 87 A HA 0.604 4.924 4.320 0.001 0.000 0.297 87 A C -1.692 175.711 177.584 -0.300 0.000 1.062 87 A CA -0.912 51.021 52.037 -0.173 0.000 0.686 87 A CB 1.299 20.190 19.000 -0.182 0.000 1.285 87 A HN 0.689 nan 8.150 nan 0.000 0.403 88 N N 1.107 119.650 118.700 -0.262 0.000 2.424 88 N HA 0.333 5.074 4.740 0.001 0.000 0.271 88 N C -1.389 173.967 175.510 -0.256 0.000 0.985 88 N CA -0.155 52.751 53.050 -0.241 0.000 0.921 88 N CB 1.038 39.461 38.487 -0.107 0.000 1.149 88 N HN 0.731 nan 8.380 nan 0.000 0.492 89 H N 0.398 119.463 119.070 -0.009 0.000 2.652 89 H HA 0.141 4.697 4.556 0.000 0.000 0.298 89 H C 1.397 176.718 175.328 -0.012 0.000 1.076 89 H CA -0.559 55.482 56.048 -0.012 0.000 1.360 89 H CB 1.174 30.933 29.762 -0.005 0.000 1.421 89 H HN 0.363 nan 8.280 nan 0.000 0.464 90 V N 1.049 121.010 119.914 0.079 0.000 3.572 90 V HA 0.346 4.467 4.120 0.001 0.000 0.260 90 V C 0.570 176.689 176.094 0.041 0.000 1.324 90 V CA -0.009 62.318 62.300 0.044 0.000 1.068 90 V CB 0.313 32.145 31.823 0.015 0.000 0.837 90 V HN 0.449 nan 8.190 nan 0.000 0.450 91 R N 1.380 121.906 120.500 0.043 0.000 2.604 91 R HA 0.627 4.967 4.340 0.001 0.000 0.281 91 R C -0.329 175.989 176.300 0.030 0.000 1.020 91 R CA 0.527 56.648 56.100 0.033 0.000 0.899 91 R CB 2.144 32.464 30.300 0.032 0.000 1.205 91 R HN 0.503 nan 8.270 nan 0.000 0.450 92 S N 2.184 117.896 115.700 0.020 0.000 2.617 92 S HA 0.823 5.294 4.470 0.001 0.000 0.269 92 S C -0.303 174.307 174.600 0.016 0.000 1.292 92 S CA -0.383 57.823 58.200 0.011 0.000 1.010 92 S CB 1.741 64.943 63.200 0.004 0.000 0.944 92 S HN 0.751 nan 8.310 nan 0.000 0.536 93 A N 1.009 123.837 122.820 0.013 0.000 2.414 93 A HA 0.809 5.130 4.320 0.001 0.000 0.306 93 A C 0.026 177.618 177.584 0.014 0.000 1.054 93 A CA -1.021 51.027 52.037 0.018 0.000 0.724 93 A CB 1.542 20.553 19.000 0.019 0.000 1.267 93 A HN 0.767 nan 8.150 nan 0.000 0.418 94 R N 0.065 120.574 120.500 0.015 0.000 2.513 94 R HA 0.250 4.590 4.340 0.001 0.000 0.245 94 R C 0.061 176.367 176.300 0.010 0.000 0.908 94 R CA 1.030 57.138 56.100 0.014 0.000 1.023 94 R CB 0.631 30.940 30.300 0.015 0.000 1.338 94 R HN 0.898 nan 8.270 nan 0.000 0.575 95 E N -1.936 118.269 120.200 0.009 0.000 2.456 95 E HA 0.604 4.955 4.350 0.001 0.000 0.278 95 E C 0.053 176.655 176.600 0.004 0.000 1.034 95 E CA -1.000 55.403 56.400 0.004 0.000 0.846 95 E CB 0.570 30.273 29.700 0.005 0.000 1.460 95 E HN 0.018 nan 8.360 nan 0.000 0.463 96 G N 0.532 109.332 108.800 -0.001 0.000 2.564 96 G HA2 -0.288 3.673 3.960 0.001 0.000 0.273 96 G HA3 -0.288 3.673 3.960 0.001 0.000 0.273 96 G C -0.670 174.227 174.900 -0.004 0.000 1.242 96 G CA 0.308 45.407 45.100 -0.001 0.000 0.951 96 G HN 0.621 nan 8.290 nan 0.000 0.564 97 R N -0.678 119.821 120.500 -0.000 0.000 2.670 97 R HA 0.617 4.957 4.340 0.001 0.000 0.289 97 R C 0.208 176.515 176.300 0.012 0.000 0.965 97 R CA -0.429 55.669 56.100 -0.004 0.000 0.899 97 R CB 2.258 32.552 30.300 -0.010 0.000 1.173 97 R HN 0.950 nan 8.270 nan 0.000 0.456 98 V N -0.522 119.397 119.914 0.010 0.000 2.837 98 V HA 0.603 4.724 4.120 0.001 0.000 0.310 98 V C -0.048 176.067 176.094 0.036 0.000 1.059 98 V CA -0.916 61.404 62.300 0.032 0.000 1.004 98 V CB 1.585 33.420 31.823 0.020 0.000 1.045 98 V HN 0.739 nan 8.190 nan 0.000 0.465 99 R N 1.282 121.835 120.500 0.087 0.000 2.476 99 R HA 0.642 4.982 4.340 0.001 0.000 0.305 99 R C -0.185 176.201 176.300 0.143 0.000 0.965 99 R CA -0.190 55.972 56.100 0.103 0.000 0.867 99 R CB 1.684 32.061 30.300 0.128 0.000 1.176 99 R HN 1.176 nan 8.270 nan 0.000 0.447 100 G N 2.545 111.386 108.800 0.070 0.000 2.343 100 G HA2 0.471 4.432 3.960 0.001 0.000 0.319 100 G HA3 0.471 4.432 3.960 0.001 0.000 0.319 100 G C -0.999 173.972 174.900 0.119 0.000 1.126 100 G CA -0.354 44.784 45.100 0.063 0.000 0.889 100 G HN 0.369 nan 8.290 nan 0.000 0.457 101 V N 1.791 121.814 119.914 0.181 0.000 2.409 101 V HA 0.410 4.531 4.120 0.001 0.000 0.291 101 V C -0.142 176.071 176.094 0.198 0.000 1.020 101 V CA -0.993 61.433 62.300 0.210 0.000 0.848 101 V CB 1.288 33.279 31.823 0.280 0.000 0.990 101 V HN 0.864 nan 8.190 nan 0.000 0.430 102 C N 6.437 125.866 119.300 0.215 0.000 2.351 102 C HA 0.767 5.228 4.460 0.001 0.000 0.326 102 C C -0.262 174.945 174.990 0.362 0.000 1.272 102 C CA -0.547 58.625 59.018 0.257 0.000 1.650 102 C CB 0.390 28.241 27.740 0.185 0.000 2.257 102 C HN 1.034 nan 8.230 nan 0.000 0.505 103 K N 6.876 127.516 120.400 0.400 0.000 2.469 103 K HA 0.653 4.974 4.320 0.001 0.000 0.254 103 K C -2.862 173.948 176.600 0.351 0.000 0.939 103 K CA -1.391 55.118 56.287 0.370 0.000 0.812 103 K CB 2.534 35.163 32.500 0.215 0.000 1.301 103 K HN 0.515 nan 8.250 nan 0.000 0.433 104 P HA 0.135 nan 4.420 nan 0.000 0.279 104 P C -0.114 177.067 177.300 -0.197 0.000 1.239 104 P CA -0.292 62.597 63.100 -0.352 0.000 0.789 104 P CB 1.169 32.498 31.700 -0.618 0.000 0.933 105 L N 0.977 122.063 121.223 -0.227 0.000 2.500 105 L HA 0.240 4.581 4.340 0.001 0.000 0.219 105 L C 0.645 177.483 176.870 -0.054 0.000 1.057 105 L CA 0.469 55.255 54.840 -0.090 0.000 0.854 105 L CB -0.038 42.000 42.059 -0.035 0.000 1.078 105 L HN 0.548 nan 8.230 nan 0.000 0.480 106 H N -0.164 118.744 119.070 -0.270 0.000 3.129 106 H HA 0.479 5.035 4.556 0.002 0.000 0.342 106 H C -1.709 173.443 175.328 -0.293 0.000 1.092 106 H CA -0.583 55.334 56.048 -0.219 0.000 1.310 106 H CB 1.019 30.700 29.762 -0.136 0.000 1.932 106 H HN -0.134 nan 8.280 nan 0.000 0.507 107 L N 5.321 126.040 121.223 -0.841 0.000 2.345 107 L HA 0.664 5.005 4.340 0.001 0.000 0.274 107 L C 0.532 176.993 176.870 -0.681 0.000 0.999 107 L CA -0.423 54.017 54.840 -0.667 0.000 0.849 107 L CB 1.593 43.406 42.059 -0.410 0.000 1.220 107 L HN 0.801 nan 8.230 nan 0.000 0.422 108 G N 0.167 108.623 108.800 -0.573 0.000 2.932 108 G HA2 0.393 4.354 3.960 0.001 0.000 0.283 108 G HA3 0.393 4.354 3.960 0.001 0.000 0.283 108 G C 0.750 175.590 174.900 -0.099 0.000 1.336 108 G CA 0.124 45.080 45.100 -0.240 0.000 1.056 108 G HN 0.534 nan 8.290 nan 0.000 0.522 109 S N -1.071 114.607 115.700 -0.036 0.000 2.428 109 S HA -0.028 4.443 4.470 0.001 0.000 0.230 109 S C 1.682 176.237 174.600 -0.074 0.000 1.014 109 S CA 0.730 58.906 58.200 -0.040 0.000 0.957 109 S CB -0.024 63.165 63.200 -0.018 0.000 0.784 109 S HN 0.562 nan 8.310 nan 0.000 0.499 110 R N -0.213 120.216 120.500 -0.119 0.000 2.469 110 R HA 0.367 4.708 4.340 0.001 0.000 0.250 110 R C -0.216 175.678 176.300 -0.676 0.000 0.909 110 R CA -0.043 55.841 56.100 -0.360 0.000 1.050 110 R CB 0.469 30.524 30.300 -0.409 0.000 1.256 110 R HN 0.446 nan 8.270 nan 0.000 0.550 111 H N 0.335 119.439 119.070 0.057 0.000 3.016 111 H HA 0.407 4.964 4.556 0.002 0.000 0.362 111 H C -0.893 174.452 175.328 0.028 0.000 1.233 111 H CA -0.697 55.398 56.048 0.078 0.000 1.124 111 H CB 1.954 31.782 29.762 0.110 0.000 1.850 111 H HN -0.101 nan 8.280 nan 0.000 0.549 112 Q N 0.636 120.540 119.800 0.172 0.000 2.456 112 Q HA 0.604 4.945 4.340 0.001 0.000 0.283 112 Q C -1.272 174.726 176.000 -0.004 0.000 1.084 112 Q CA -1.036 54.746 55.803 -0.035 0.000 0.801 112 Q CB 3.748 32.480 28.738 -0.011 0.000 1.434 112 Q HN 0.251 nan 8.270 nan 0.000 0.419 113 V N 1.059 120.848 119.914 -0.208 0.000 2.482 113 V HA 0.483 4.603 4.120 0.001 0.000 0.295 113 V C -1.490 174.443 176.094 -0.269 0.000 1.026 113 V CA -0.765 61.486 62.300 -0.082 0.000 0.856 113 V CB 0.821 32.652 31.823 0.014 0.000 1.001 113 V HN 0.654 nan 8.190 nan 0.000 0.424 114 W N 2.399 123.751 121.300 0.086 0.000 2.666 114 W HA 0.669 5.330 4.660 0.001 0.000 0.334 114 W C 0.004 176.565 176.519 0.070 0.000 1.051 114 W CA -0.451 56.945 57.345 0.085 0.000 1.224 114 W CB 1.524 31.045 29.460 0.102 0.000 1.405 114 W HN 0.445 nan 8.180 nan 0.000 0.513 115 Q N 2.822 122.807 119.800 0.307 0.000 2.322 115 Q HA 0.569 4.910 4.340 0.001 0.000 0.265 115 Q C -1.478 174.640 176.000 0.196 0.000 0.985 115 Q CA -0.725 55.192 55.803 0.190 0.000 0.849 115 Q CB 1.192 30.007 28.738 0.129 0.000 1.274 115 Q HN 0.523 nan 8.270 nan 0.000 0.449 116 I N 3.637 124.284 120.570 0.129 0.000 2.418 116 I HA 0.275 4.446 4.170 0.001 0.000 0.287 116 I C -0.628 175.493 176.117 0.007 0.000 1.008 116 I CA -0.470 60.885 61.300 0.093 0.000 1.104 116 I CB 1.810 39.853 38.000 0.073 0.000 1.264 116 I HN 0.410 nan 8.210 nan 0.000 0.438 117 E N 6.992 127.184 120.200 -0.014 0.000 2.158 117 E HA 0.564 4.914 4.350 0.001 0.000 0.271 117 E C -0.686 175.669 176.600 -0.408 0.000 0.911 117 E CA -0.404 55.854 56.400 -0.237 0.000 0.767 117 E CB 2.421 32.025 29.700 -0.161 0.000 1.120 117 E HN 0.443 nan 8.360 nan 0.000 0.405 118 I N 3.396 123.638 120.570 -0.547 0.000 2.378 118 I HA 0.384 4.554 4.170 0.001 0.000 0.291 118 I C -0.526 175.241 176.117 -0.582 0.000 0.992 118 I CA -0.717 60.354 61.300 -0.382 0.000 1.154 118 I CB 0.686 38.593 38.000 -0.154 0.000 1.315 118 I HN 0.267 nan 8.210 nan 0.000 0.448 119 F N 2.883 122.843 119.950 0.016 0.000 2.538 119 F HA 0.389 4.916 4.527 0.001 0.000 0.325 119 F C 0.310 176.115 175.800 0.009 0.000 1.066 119 F CA -1.017 56.991 58.000 0.014 0.000 0.946 119 F CB 0.998 40.004 39.000 0.010 0.000 1.199 119 F HN 0.452 nan 8.300 nan 0.000 0.473 120 D N -0.548 119.970 120.400 0.197 0.000 2.433 120 D HA 0.096 4.736 4.640 0.001 0.000 0.255 120 D C 0.922 177.281 176.300 0.099 0.000 1.226 120 D CA -0.439 53.627 54.000 0.110 0.000 1.015 120 D CB 0.185 41.030 40.800 0.076 0.000 1.091 120 D HN 0.778 nan 8.370 nan 0.000 0.527 121 E N -0.448 119.787 120.200 0.058 0.000 2.209 121 E HA -0.237 4.114 4.350 0.001 0.000 0.196 121 E C 0.906 177.525 176.600 0.030 0.000 0.993 121 E CA 0.878 57.301 56.400 0.038 0.000 0.819 121 E CB -0.330 29.384 29.700 0.023 0.000 0.745 121 E HN 0.336 nan 8.360 nan 0.000 0.477 122 K N 0.209 120.632 120.400 0.038 0.000 2.469 122 K HA 0.106 4.426 4.320 0.001 0.000 0.201 122 K C 0.773 177.389 176.600 0.026 0.000 1.028 122 K CA 0.491 56.793 56.287 0.025 0.000 1.170 122 K CB 0.716 33.231 32.500 0.026 0.000 0.874 122 K HN 0.389 nan 8.250 nan 0.000 0.507 123 G N 2.254 111.078 108.800 0.039 0.000 2.162 123 G HA2 -0.319 3.641 3.960 0.001 0.000 0.260 123 G HA3 -0.319 3.641 3.960 0.001 0.000 0.260 123 G C -0.050 174.920 174.900 0.117 0.000 0.976 123 G CA 0.077 45.179 45.100 0.005 0.000 0.655 123 G HN 0.327 nan 8.290 nan 0.000 0.533 124 R N -0.561 120.047 120.500 0.180 0.000 2.441 124 R HA 0.526 4.866 4.340 0.001 0.000 0.284 124 R C 0.392 176.884 176.300 0.320 0.000 1.070 124 R CA -0.897 55.331 56.100 0.213 0.000 1.047 124 R CB 1.015 31.384 30.300 0.115 0.000 1.016 124 R HN 0.215 nan 8.270 nan 0.000 0.477 125 L N 2.751 124.148 121.223 0.290 0.000 2.477 125 L HA 0.011 4.351 4.340 0.001 0.000 0.272 125 L C 0.034 176.886 176.870 -0.029 0.000 1.157 125 L CA 0.464 55.325 54.840 0.035 0.000 0.889 125 L CB 0.615 42.688 42.059 0.023 0.000 1.158 125 L HN 0.776 nan 8.230 nan 0.000 0.473 126 C N 3.120 122.357 119.300 -0.105 0.000 2.563 126 C HA 0.347 4.808 4.460 0.001 0.000 0.346 126 C C 0.664 175.633 174.990 -0.035 0.000 1.334 126 C CA -0.363 58.634 59.018 -0.035 0.000 1.938 126 C CB -0.216 27.518 27.740 -0.009 0.000 2.445 126 C HN 0.864 nan 8.230 nan 0.000 0.541 127 C N 0.673 119.905 119.300 -0.113 0.000 2.782 127 C HA 0.684 5.145 4.460 0.001 0.000 0.328 127 C C -0.665 174.229 174.990 -0.159 0.000 1.145 127 C CA -0.267 58.701 59.018 -0.083 0.000 1.358 127 C CB 0.775 28.514 27.740 -0.000 0.000 1.841 127 C HN 0.394 nan 8.230 nan 0.000 0.477 128 S N 3.237 118.860 115.700 -0.128 0.000 2.502 128 S HA 0.849 5.319 4.470 0.001 0.000 0.304 128 S C -0.711 173.841 174.600 -0.079 0.000 1.097 128 S CA -0.138 57.997 58.200 -0.109 0.000 1.045 128 S CB 1.423 64.574 63.200 -0.081 0.000 1.019 128 S HN 1.218 nan 8.310 nan 0.000 0.481 129 S N 3.264 118.940 115.700 -0.040 0.000 2.618 129 S HA 0.727 5.198 4.470 0.001 0.000 0.277 129 S C -1.379 173.242 174.600 0.035 0.000 1.138 129 S CA -0.827 57.364 58.200 -0.014 0.000 0.844 129 S CB 1.624 64.818 63.200 -0.010 0.000 1.127 129 S HN 0.860 nan 8.310 nan 0.000 0.474 130 R N 2.096 122.624 120.500 0.046 0.000 2.574 130 R HA 0.686 5.026 4.340 0.001 0.000 0.288 130 R C -2.134 174.229 176.300 0.104 0.000 1.004 130 R CA -0.710 55.441 56.100 0.085 0.000 0.895 130 R CB 1.432 31.766 30.300 0.058 0.000 1.191 130 R HN 0.601 nan 8.270 nan 0.000 0.444 131 L N 2.664 123.989 121.223 0.170 0.000 2.365 131 L HA 0.553 4.894 4.340 0.001 0.000 0.273 131 L C -1.197 175.808 176.870 0.225 0.000 1.000 131 L CA 0.047 54.999 54.840 0.187 0.000 0.819 131 L CB 2.486 44.671 42.059 0.211 0.000 1.284 131 L HN 0.620 nan 8.230 nan 0.000 0.418 132 T N 3.090 117.748 114.554 0.174 0.000 2.779 132 T HA 0.647 4.998 4.350 0.001 0.000 0.280 132 T C -0.280 174.539 174.700 0.199 0.000 0.987 132 T CA -0.370 61.832 62.100 0.169 0.000 0.966 132 T CB 1.072 70.001 68.868 0.102 0.000 0.933 132 T HN 0.804 nan 8.240 nan 0.000 0.442 133 T N -0.016 114.688 114.554 0.250 0.000 2.930 133 T HA 0.869 5.219 4.350 0.001 0.000 0.290 133 T C -0.591 174.265 174.700 0.260 0.000 1.052 133 T CA -1.052 61.195 62.100 0.245 0.000 1.017 133 T CB 1.870 70.914 68.868 0.293 0.000 1.137 133 T HN 0.647 nan 8.240 nan 0.000 0.511 134 A N 1.936 124.873 122.820 0.195 0.000 2.365 134 A HA 0.723 5.044 4.320 0.001 0.000 0.318 134 A C -0.523 177.085 177.584 0.040 0.000 1.091 134 A CA -0.986 51.122 52.037 0.118 0.000 0.763 134 A CB 0.713 19.796 19.000 0.138 0.000 1.248 134 A HN 0.783 nan 8.150 nan 0.000 0.442 135 I N 2.877 123.412 120.570 -0.059 0.000 2.336 135 I HA 0.443 4.614 4.170 0.001 0.000 0.292 135 I C -0.294 175.806 176.117 -0.029 0.000 0.991 135 I CA -0.013 61.277 61.300 -0.017 0.000 1.227 135 I CB 0.397 38.374 38.000 -0.039 0.000 1.366 135 I HN 0.522 nan 8.210 nan 0.000 0.466 136 L N 6.366 127.596 121.223 0.011 0.000 2.327 136 L HA 0.618 4.959 4.340 0.001 0.000 0.258 136 L C -1.102 175.780 176.870 0.019 0.000 1.024 136 L CA -0.987 53.859 54.840 0.010 0.000 0.825 136 L CB 2.516 44.589 42.059 0.022 0.000 1.386 136 L HN 0.254 nan 8.230 nan 0.000 0.417 137 L N 1.459 122.690 121.223 0.014 0.000 2.427 137 L HA 0.484 4.824 4.340 0.001 0.000 0.264 137 L C -0.475 176.404 176.870 0.015 0.000 0.989 137 L CA 0.138 54.988 54.840 0.016 0.000 0.865 137 L CB 1.564 43.628 42.059 0.008 0.000 1.209 137 L HN 0.545 nan 8.230 nan 0.000 0.430 138 E N 0.000 120.212 120.200 0.019 0.000 2.725 138 E HA 0.000 4.351 4.350 0.001 0.000 0.291 138 E CA 0.000 56.410 56.400 0.016 0.000 0.976 138 E CB 0.000 29.710 29.700 0.017 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440