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 1jre_1_K DATA FIRST_RESID 13 DATA SEQUENCE NLLYTRNDVS DSEKKATVEL LNRQVIQFID LSLITKQAHW NMRGANFIAV DATA SEQUENCE HEMLDGFRTA LICHLATMAE RAVQLGGVAL GTTQVINSKT PLKSYPLDIH DATA SEQUENCE NVQDHLKELA DRYAIVANDV RKAIGEAKDD DTADILTAAS RDLDKFLWFI DATA SEQUENCE ESNIE 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.518 175.510 0.013 0.000 1.280 13 N CA 0.000 53.057 53.050 0.012 0.000 0.885 13 N CB 0.000 38.492 38.487 0.009 0.000 1.341 14 L N 2.193 123.428 121.223 0.021 0.000 2.752 14 L HA 0.313 4.657 4.340 0.007 0.000 0.257 14 L C -0.680 176.212 176.870 0.037 0.000 0.968 14 L CA -0.522 54.331 54.840 0.021 0.000 0.953 14 L CB 1.434 43.506 42.059 0.022 0.000 1.286 14 L HN 0.014 nan 8.230 nan 0.000 0.443 15 L N 2.117 123.357 121.223 0.029 0.000 2.506 15 L HA -0.019 4.325 4.340 0.007 0.000 0.281 15 L C 0.157 177.065 176.870 0.063 0.000 1.228 15 L CA 0.544 55.412 54.840 0.047 0.000 0.850 15 L CB -0.244 41.829 42.059 0.023 0.000 1.110 15 L HN 0.442 nan 8.230 nan 0.000 0.496 16 Y N 2.325 122.623 120.300 -0.004 0.000 2.425 16 Y HA 0.313 4.868 4.550 0.008 0.000 0.331 16 Y C 0.416 176.314 175.900 -0.004 0.000 1.157 16 Y CA 0.154 58.252 58.100 -0.004 0.000 1.372 16 Y CB 0.959 39.417 38.460 -0.003 0.000 1.253 16 Y HN 0.658 nan 8.280 nan 0.000 0.536 17 T N 5.969 119.885 114.554 -1.064 0.000 3.012 17 T HA 0.315 4.669 4.350 0.007 0.000 0.330 17 T C 0.074 174.260 174.700 -0.856 0.000 1.321 17 T CA -0.839 60.745 62.100 -0.860 0.000 1.067 17 T CB 0.954 69.613 68.868 -0.349 0.000 1.235 17 T HN 0.798 nan 8.240 nan 0.000 0.479 18 R N 1.958 122.120 120.500 -0.564 0.000 2.346 18 R HA 0.096 4.440 4.340 0.007 0.000 0.199 18 R C 0.817 177.029 176.300 -0.147 0.000 1.015 18 R CA -0.110 55.841 56.100 -0.249 0.000 1.058 18 R CB -0.114 30.125 30.300 -0.102 0.000 0.921 18 R HN 0.371 nan 8.270 nan 0.000 0.475 19 N N 1.736 120.332 118.700 -0.173 0.000 2.438 19 N HA -0.088 4.656 4.740 0.007 0.000 0.267 19 N C 0.066 175.535 175.510 -0.069 0.000 1.222 19 N CA 0.371 53.360 53.050 -0.102 0.000 0.930 19 N CB 1.037 39.463 38.487 -0.100 0.000 1.083 19 N HN -0.007 nan 8.380 nan 0.000 0.476 20 D N 2.047 122.421 120.400 -0.042 0.000 2.315 20 D HA -0.087 4.557 4.640 0.007 0.000 0.211 20 D C 0.248 176.537 176.300 -0.019 0.000 0.977 20 D CA 0.614 54.600 54.000 -0.023 0.000 0.894 20 D CB 0.297 41.087 40.800 -0.017 0.000 0.910 20 D HN 0.279 nan 8.370 nan 0.000 0.490 21 V N 1.129 121.027 119.914 -0.026 0.000 2.673 21 V HA -0.024 4.100 4.120 0.007 0.000 0.303 21 V C 0.778 176.864 176.094 -0.014 0.000 1.046 21 V CA -0.277 62.010 62.300 -0.021 0.000 1.126 21 V CB 0.965 32.773 31.823 -0.025 0.000 0.934 21 V HN 0.255 nan 8.190 nan 0.000 0.487 22 S N 2.438 118.133 115.700 -0.008 0.000 2.549 22 S HA 0.029 4.504 4.470 0.007 0.000 0.286 22 S C 0.714 175.312 174.600 -0.002 0.000 1.314 22 S CA -0.331 57.868 58.200 -0.002 0.000 1.062 22 S CB 0.529 63.728 63.200 -0.002 0.000 0.865 22 S HN 0.738 nan 8.310 nan 0.000 0.498 23 D N 2.346 122.749 120.400 0.004 0.000 2.203 23 D HA -0.139 4.505 4.640 0.007 0.000 0.199 23 D C 1.964 178.265 176.300 0.001 0.000 0.997 23 D CA 1.758 55.761 54.000 0.005 0.000 0.863 23 D CB -0.325 40.483 40.800 0.013 0.000 0.928 23 D HN 0.603 nan 8.370 nan 0.000 0.458 24 S N -0.060 115.640 115.700 0.000 0.000 2.343 24 S HA -0.243 4.232 4.470 0.007 0.000 0.219 24 S C 1.955 176.552 174.600 -0.005 0.000 1.033 24 S CA 1.567 59.766 58.200 -0.001 0.000 1.014 24 S CB -0.233 62.966 63.200 -0.001 0.000 0.915 24 S HN 0.139 nan 8.310 nan 0.000 0.435 25 E N 1.002 121.198 120.200 -0.007 0.000 2.085 25 E HA -0.119 4.235 4.350 0.007 0.000 0.194 25 E C 2.069 178.661 176.600 -0.013 0.000 0.994 25 E CA 1.559 57.953 56.400 -0.010 0.000 0.801 25 E CB -0.228 29.465 29.700 -0.012 0.000 0.743 25 E HN 0.565 nan 8.360 nan 0.000 0.453 26 K N 0.253 120.645 120.400 -0.013 0.000 2.001 26 K HA -0.188 4.136 4.320 0.007 0.000 0.214 26 K C 2.260 178.852 176.600 -0.014 0.000 1.050 26 K CA 1.918 58.195 56.287 -0.016 0.000 0.934 26 K CB -0.211 32.280 32.500 -0.016 0.000 0.718 26 K HN 0.046 nan 8.250 nan 0.000 0.443 27 K N 0.399 120.794 120.400 -0.009 0.000 2.113 27 K HA -0.167 4.157 4.320 0.007 0.000 0.208 27 K C 2.244 178.839 176.600 -0.009 0.000 1.047 27 K CA 1.356 57.639 56.287 -0.007 0.000 0.928 27 K CB -0.206 32.292 32.500 -0.003 0.000 0.716 27 K HN 0.186 nan 8.250 nan 0.000 0.446 28 A N 0.977 123.792 122.820 -0.009 0.000 1.877 28 A HA -0.157 4.167 4.320 0.007 0.000 0.216 28 A C 2.269 179.844 177.584 -0.014 0.000 1.186 28 A CA 2.067 54.097 52.037 -0.010 0.000 0.620 28 A CB -0.950 18.044 19.000 -0.010 0.000 0.822 28 A HN 0.256 nan 8.150 nan 0.000 0.443 29 T N -0.192 114.352 114.554 -0.017 0.000 2.737 29 T HA -0.111 4.243 4.350 0.007 0.000 0.265 29 T C 1.884 176.570 174.700 -0.024 0.000 1.038 29 T CA 1.548 63.635 62.100 -0.022 0.000 1.144 29 T CB -0.534 68.319 68.868 -0.025 0.000 0.866 29 T HN 0.142 nan 8.240 nan 0.000 0.434 30 V N 1.812 121.713 119.914 -0.022 0.000 2.380 30 V HA -0.180 3.944 4.120 0.007 0.000 0.251 30 V C 2.680 178.762 176.094 -0.019 0.000 1.063 30 V CA 1.708 63.995 62.300 -0.022 0.000 1.055 30 V CB -0.548 31.264 31.823 -0.017 0.000 0.657 30 V HN 0.470 nan 8.190 nan 0.000 0.455 31 E N 0.109 120.300 120.200 -0.015 0.000 2.046 31 E HA -0.185 4.170 4.350 0.007 0.000 0.190 31 E C 2.176 178.768 176.600 -0.013 0.000 0.982 31 E CA 1.243 57.636 56.400 -0.011 0.000 0.800 31 E CB -0.177 29.518 29.700 -0.007 0.000 0.756 31 E HN 0.478 nan 8.360 nan 0.000 0.449 32 L N 0.893 122.106 121.223 -0.016 0.000 2.046 32 L HA -0.174 4.171 4.340 0.007 0.000 0.208 32 L C 2.272 179.126 176.870 -0.027 0.000 1.077 32 L CA 1.356 56.185 54.840 -0.018 0.000 0.747 32 L CB -0.793 41.254 42.059 -0.021 0.000 0.896 32 L HN 0.117 nan 8.230 nan 0.000 0.432 33 L N 0.147 121.348 121.223 -0.037 0.000 1.994 33 L HA -0.181 4.163 4.340 0.007 0.000 0.208 33 L C 2.450 179.290 176.870 -0.051 0.000 1.071 33 L CA 1.611 56.417 54.840 -0.057 0.000 0.745 33 L CB -1.544 40.480 42.059 -0.058 0.000 0.892 33 L HN 0.392 nan 8.230 nan 0.000 0.431 34 N N -0.540 118.141 118.700 -0.031 0.000 2.205 34 N HA -0.189 4.555 4.740 0.007 0.000 0.186 34 N C 1.978 177.485 175.510 -0.005 0.000 1.015 34 N CA 0.875 53.914 53.050 -0.019 0.000 0.862 34 N CB -0.096 38.385 38.487 -0.011 0.000 0.986 34 N HN 0.336 nan 8.380 nan 0.000 0.429 35 R N 0.747 121.246 120.500 -0.002 0.000 2.080 35 R HA -0.086 4.259 4.340 0.007 0.000 0.236 35 R C 2.131 178.453 176.300 0.037 0.000 1.137 35 R CA 1.208 57.317 56.100 0.015 0.000 0.943 35 R CB -0.031 30.276 30.300 0.012 0.000 0.846 35 R HN 0.276 nan 8.270 nan 0.000 0.431 36 Q N 0.048 119.862 119.800 0.025 0.000 2.084 36 Q HA -0.116 4.228 4.340 0.007 0.000 0.202 36 Q C 2.307 178.349 176.000 0.071 0.000 0.978 36 Q CA 1.238 57.082 55.803 0.068 0.000 0.844 36 Q CB -0.462 28.229 28.738 -0.079 0.000 0.898 36 Q HN 0.210 nan 8.270 nan 0.000 0.426 37 V N 1.593 121.488 119.914 -0.032 0.000 2.282 37 V HA -0.278 3.847 4.120 0.007 0.000 0.249 37 V C 2.367 178.502 176.094 0.068 0.000 1.057 37 V CA 1.701 63.990 62.300 -0.018 0.000 1.032 37 V CB -0.597 31.207 31.823 -0.033 0.000 0.645 37 V HN 0.284 nan 8.190 nan 0.000 0.447 38 I N -0.672 119.934 120.570 0.060 0.000 2.252 38 I HA -0.297 3.878 4.170 0.007 0.000 0.245 38 I C 2.640 178.804 176.117 0.080 0.000 1.102 38 I CA 1.803 63.138 61.300 0.059 0.000 1.385 38 I CB -0.392 37.631 38.000 0.038 0.000 1.064 38 I HN 0.384 nan 8.210 nan 0.000 0.414 39 Q N 0.594 120.461 119.800 0.112 0.000 2.084 39 Q HA -0.214 4.130 4.340 0.007 0.000 0.202 39 Q C 2.220 178.261 176.000 0.069 0.000 0.978 39 Q CA 1.937 57.791 55.803 0.086 0.000 0.844 39 Q CB -0.022 28.785 28.738 0.115 0.000 0.898 39 Q HN 0.325 nan 8.270 nan 0.000 0.426 40 F N 0.359 120.271 119.950 -0.062 0.000 2.084 40 F HA -0.141 4.389 4.527 0.005 0.000 0.296 40 F C 2.100 177.866 175.800 -0.057 0.000 1.111 40 F CA 0.941 58.901 58.000 -0.068 0.000 1.224 40 F CB -0.402 38.578 39.000 -0.034 0.000 0.991 40 F HN 0.078 nan 8.300 nan 0.000 0.471 41 I N -0.007 120.662 120.570 0.166 0.000 2.118 41 I HA -0.362 3.812 4.170 0.007 0.000 0.241 41 I C 2.257 178.387 176.117 0.022 0.000 1.070 41 I CA 2.024 63.370 61.300 0.078 0.000 1.327 41 I CB -0.507 37.529 38.000 0.060 0.000 1.034 41 I HN 0.115 nan 8.210 nan 0.000 0.405 42 D N 0.793 121.199 120.400 0.011 0.000 2.097 42 D HA -0.190 4.455 4.640 0.007 0.000 0.195 42 D C 2.203 178.460 176.300 -0.072 0.000 0.989 42 D CA 0.971 54.960 54.000 -0.018 0.000 0.827 42 D CB -0.097 40.700 40.800 -0.006 0.000 0.966 42 D HN 0.132 nan 8.370 nan 0.000 0.456 43 L N 0.573 121.719 121.223 -0.128 0.000 2.079 43 L HA -0.178 4.166 4.340 0.007 0.000 0.210 43 L C 2.200 178.950 176.870 -0.201 0.000 1.081 43 L CA 2.249 56.943 54.840 -0.243 0.000 0.752 43 L CB -1.073 40.710 42.059 -0.460 0.000 0.896 43 L HN 0.232 nan 8.230 nan 0.000 0.433 44 S N -0.592 115.032 115.700 -0.127 0.000 2.371 44 S HA -0.167 4.307 4.470 0.007 0.000 0.224 44 S C 2.077 176.601 174.600 -0.126 0.000 1.029 44 S CA 0.831 58.977 58.200 -0.090 0.000 0.978 44 S CB -0.704 62.481 63.200 -0.026 0.000 0.833 44 S HN 0.474 nan 8.310 nan 0.000 0.466 45 L N 0.827 121.989 121.223 -0.101 0.000 2.079 45 L HA -0.043 4.301 4.340 0.007 0.000 0.210 45 L C 2.614 179.375 176.870 -0.181 0.000 1.081 45 L CA 1.324 56.097 54.840 -0.112 0.000 0.752 45 L CB -0.610 41.426 42.059 -0.038 0.000 0.896 45 L HN 0.334 nan 8.230 nan 0.000 0.433 46 I N -0.761 119.699 120.570 -0.184 0.000 2.179 46 I HA -0.274 3.901 4.170 0.007 0.000 0.242 46 I C 2.487 178.373 176.117 -0.385 0.000 1.088 46 I CA 1.517 62.631 61.300 -0.309 0.000 1.357 46 I CB -0.560 37.283 38.000 -0.261 0.000 1.051 46 I HN 0.238 nan 8.210 nan 0.000 0.409 47 T N 0.321 114.739 114.554 -0.228 0.000 2.759 47 T HA -0.260 4.094 4.350 0.007 0.000 0.269 47 T C 1.936 176.442 174.700 -0.324 0.000 1.042 47 T CA 1.513 63.514 62.100 -0.165 0.000 1.140 47 T CB -0.199 68.659 68.868 -0.016 0.000 0.864 47 T HN 0.266 nan 8.240 nan 0.000 0.455 48 K N 0.275 120.400 120.400 -0.458 0.000 2.217 48 K HA -0.069 4.255 4.320 0.007 0.000 0.202 48 K C 2.485 178.514 176.600 -0.953 0.000 1.051 48 K CA 0.750 56.545 56.287 -0.820 0.000 0.952 48 K CB -0.009 31.937 32.500 -0.923 0.000 0.736 48 K HN 0.115 nan 8.250 nan 0.000 0.453 49 Q N 0.569 120.051 119.800 -0.530 0.000 2.050 49 Q HA -0.092 4.252 4.340 0.007 0.000 0.202 49 Q C 1.714 177.661 176.000 -0.088 0.000 0.980 49 Q CA 2.134 57.833 55.803 -0.173 0.000 0.840 49 Q CB -0.348 28.325 28.738 -0.109 0.000 0.898 49 Q HN 0.325 nan 8.270 nan 0.000 0.424 50 A N -0.559 122.106 122.820 -0.258 0.000 1.873 50 A HA -0.214 4.111 4.320 0.007 0.000 0.215 50 A C 2.021 179.445 177.584 -0.267 0.000 1.186 50 A CA 1.806 53.658 52.037 -0.310 0.000 0.616 50 A CB -1.209 17.681 19.000 -0.183 0.000 0.823 50 A HN 0.715 nan 8.150 nan 0.000 0.442 51 H N -1.427 117.458 119.070 -0.308 0.000 2.321 51 H HA -0.239 4.322 4.556 0.008 0.000 0.295 51 H C 1.817 177.208 175.328 0.105 0.000 1.102 51 H CA 2.671 58.567 56.048 -0.253 0.000 1.266 51 H CB -0.258 29.194 29.762 -0.517 0.000 1.363 51 H HN 0.629 nan 8.280 nan 0.000 0.492 52 W N 0.532 121.829 121.300 -0.006 0.000 2.409 52 W HA 0.020 4.685 4.660 0.009 0.000 0.299 52 W C 1.134 177.692 176.519 0.065 0.000 1.203 52 W CA 0.688 58.049 57.345 0.026 0.000 1.298 52 W CB -0.646 28.862 29.460 0.080 0.000 1.127 52 W HN 0.336 nan 8.180 nan 0.000 0.528 53 N N 0.429 119.308 118.700 0.298 0.000 2.327 53 N HA 0.075 4.819 4.740 0.007 0.000 0.231 53 N C 0.263 175.938 175.510 0.276 0.000 1.130 53 N CA 0.202 53.425 53.050 0.289 0.000 0.845 53 N CB -0.091 38.618 38.487 0.371 0.000 1.073 53 N HN 0.222 nan 8.380 nan 0.000 0.496 54 M N -0.599 119.103 119.600 0.170 0.000 2.478 54 M HA 0.572 5.056 4.480 0.007 0.000 0.327 54 M C -0.463 175.981 176.300 0.239 0.000 1.187 54 M CA -0.465 54.990 55.300 0.259 0.000 1.022 54 M CB 1.904 34.616 32.600 0.186 0.000 1.629 54 M HN -0.235 nan 8.290 nan 0.000 0.461 55 R N 0.363 120.983 120.500 0.199 0.000 2.710 55 R HA 0.872 5.216 4.340 0.007 0.000 0.270 55 R C -0.643 175.706 176.300 0.082 0.000 1.021 55 R CA -0.332 55.754 56.100 -0.024 0.000 0.889 55 R CB 2.290 32.535 30.300 -0.092 0.000 1.243 55 R HN 1.181 nan 8.270 nan 0.000 0.464 56 G N 0.302 109.117 108.800 0.024 0.000 2.352 56 G HA2 0.212 4.176 3.960 0.007 0.000 0.324 56 G HA3 0.212 4.176 3.960 0.007 0.000 0.324 56 G C -1.150 173.809 174.900 0.099 0.000 1.249 56 G CA -0.573 44.564 45.100 0.062 0.000 1.053 56 G HN 0.775 nan 8.290 nan 0.000 0.492 57 A N -0.211 122.654 122.820 0.075 0.000 2.540 57 A HA 0.502 4.826 4.320 0.007 0.000 0.239 57 A C 1.282 178.917 177.584 0.084 0.000 1.061 57 A CA 1.749 53.826 52.037 0.067 0.000 0.758 57 A CB -0.229 18.796 19.000 0.042 0.000 0.991 57 A HN 2.607 nan 8.150 nan 0.000 0.502 58 N N 0.128 118.869 118.700 0.068 0.000 2.747 58 N HA -0.244 4.501 4.740 0.007 0.000 0.249 58 N C -0.041 175.501 175.510 0.053 0.000 1.107 58 N CA 1.451 54.522 53.050 0.036 0.000 0.707 58 N CB -1.884 36.604 38.487 0.002 0.000 1.054 58 N HN 0.777 nan 8.380 nan 0.000 0.555 59 F N 0.570 120.509 119.950 -0.018 0.000 2.000 59 F HA -0.073 4.459 4.527 0.009 0.000 0.295 59 F C 2.165 177.958 175.800 -0.011 0.000 1.159 59 F CA 1.755 59.745 58.000 -0.017 0.000 1.171 59 F CB -0.699 38.277 39.000 -0.040 0.000 0.971 59 F HN 0.160 nan 8.300 nan 0.000 0.479 60 I N 1.422 121.718 120.570 -0.456 0.000 2.113 60 I HA -0.362 3.813 4.170 0.007 0.000 0.242 60 I C 2.418 178.330 176.117 -0.341 0.000 1.057 60 I CA 1.922 62.912 61.300 -0.516 0.000 1.314 60 I CB -1.269 36.671 38.000 -0.100 0.000 1.022 60 I HN 0.362 nan 8.210 nan 0.000 0.408 61 A N -0.757 121.933 122.820 -0.216 0.000 1.877 61 A HA -0.154 4.171 4.320 0.007 0.000 0.216 61 A C 2.393 179.833 177.584 -0.240 0.000 1.186 61 A CA 2.201 54.120 52.037 -0.196 0.000 0.620 61 A CB -1.267 17.639 19.000 -0.157 0.000 0.822 61 A HN 0.341 nan 8.150 nan 0.000 0.443 62 V N -0.447 119.330 119.914 -0.227 0.000 2.358 62 V HA -0.269 3.855 4.120 0.007 0.000 0.246 62 V C 2.440 178.385 176.094 -0.248 0.000 1.047 62 V CA 2.481 64.649 62.300 -0.220 0.000 1.035 62 V CB -1.025 30.723 31.823 -0.125 0.000 0.658 62 V HN 0.858 nan 8.190 nan 0.000 0.452 63 H N 0.933 119.742 119.070 -0.435 0.000 2.289 63 H HA -0.211 4.350 4.556 0.008 0.000 0.296 63 H C 2.281 177.512 175.328 -0.162 0.000 1.091 63 H CA 2.507 58.312 56.048 -0.405 0.000 1.274 63 H CB -0.017 29.170 29.762 -0.958 0.000 1.364 63 H HN 0.534 nan 8.280 nan 0.000 0.490 64 E N -0.226 119.851 120.200 -0.205 0.000 2.107 64 E HA -0.161 4.193 4.350 0.007 0.000 0.191 64 E C 2.373 178.750 176.600 -0.373 0.000 0.982 64 E CA 0.886 57.148 56.400 -0.231 0.000 0.809 64 E CB -0.117 29.496 29.700 -0.145 0.000 0.756 64 E HN 0.559 nan 8.360 nan 0.000 0.459 65 M N 0.926 120.267 119.600 -0.431 0.000 2.108 65 M HA -0.193 4.291 4.480 0.007 0.000 0.261 65 M C 2.007 177.681 176.300 -1.043 0.000 1.066 65 M CA 1.466 56.372 55.300 -0.656 0.000 1.107 65 M CB 0.010 32.248 32.600 -0.603 0.000 1.356 65 M HN 0.127 nan 8.290 nan 0.000 0.406 66 L N -0.279 120.476 121.223 -0.781 0.000 2.083 66 L HA -0.250 4.094 4.340 0.007 0.000 0.209 66 L C 2.368 178.848 176.870 -0.649 0.000 1.083 66 L CA 1.350 55.760 54.840 -0.717 0.000 0.752 66 L CB -1.105 40.730 42.059 -0.374 0.000 0.899 66 L HN 0.424 nan 8.230 nan 0.000 0.433 67 D N 0.374 120.372 120.400 -0.669 0.000 2.116 67 D HA -0.181 4.464 4.640 0.007 0.000 0.193 67 D C 2.013 178.072 176.300 -0.401 0.000 0.998 67 D CA 1.681 55.315 54.000 -0.610 0.000 0.836 67 D CB 0.075 40.554 40.800 -0.536 0.000 0.951 67 D HN 0.335 nan 8.370 nan 0.000 0.449 68 G N -0.141 108.405 108.800 -0.423 0.000 2.440 68 G HA2 -0.264 3.700 3.960 0.007 0.000 0.218 68 G HA3 -0.264 3.700 3.960 0.007 0.000 0.218 68 G C 1.498 176.300 174.900 -0.164 0.000 1.154 68 G CA 0.522 45.457 45.100 -0.275 0.000 0.767 68 G HN 0.207 nan 8.290 nan 0.000 0.552 69 F N 0.855 120.557 119.950 -0.414 0.000 2.126 69 F HA 0.025 4.555 4.527 0.005 0.000 0.299 69 F C 2.628 178.322 175.800 -0.177 0.000 1.096 69 F CA 0.887 58.542 58.000 -0.575 0.000 1.255 69 F CB -1.033 37.587 39.000 -0.633 0.000 0.997 69 F HN 0.077 nan 8.300 nan 0.000 0.479 70 R N 0.129 120.637 120.500 0.014 0.000 2.096 70 R HA -0.186 4.158 4.340 0.007 0.000 0.240 70 R C 2.110 178.430 176.300 0.033 0.000 1.139 70 R CA 2.282 58.375 56.100 -0.012 0.000 0.952 70 R CB -0.628 29.584 30.300 -0.148 0.000 0.854 70 R HN 0.239 nan 8.270 nan 0.000 0.436 71 T N 0.445 115.003 114.554 0.006 0.000 2.720 71 T HA -0.168 4.186 4.350 0.007 0.000 0.268 71 T C 1.766 176.522 174.700 0.094 0.000 1.037 71 T CA 1.562 63.680 62.100 0.030 0.000 1.144 71 T CB -0.283 68.589 68.868 0.007 0.000 0.864 71 T HN 0.480 nan 8.240 nan 0.000 0.444 72 A N 0.837 123.772 122.820 0.190 0.000 1.929 72 A HA 0.067 4.392 4.320 0.007 0.000 0.216 72 A C 2.177 179.974 177.584 0.355 0.000 1.176 72 A CA 0.909 53.114 52.037 0.279 0.000 0.628 72 A CB -0.652 18.696 19.000 0.580 0.000 0.816 72 A HN 0.319 nan 8.150 nan 0.000 0.444 73 L N 0.103 121.561 121.223 0.391 0.000 1.989 73 L HA -0.151 4.193 4.340 0.007 0.000 0.211 73 L C 2.406 179.472 176.870 0.327 0.000 1.071 73 L CA 1.664 56.756 54.840 0.420 0.000 0.749 73 L CB -0.731 41.479 42.059 0.252 0.000 0.890 73 L HN 0.419 nan 8.230 nan 0.000 0.431 74 I N -1.797 118.879 120.570 0.177 0.000 2.286 74 I HA -0.380 3.795 4.170 0.007 0.000 0.248 74 I C 2.784 178.935 176.117 0.056 0.000 1.115 74 I CA 1.178 62.539 61.300 0.102 0.000 1.392 74 I CB -0.501 37.532 38.000 0.054 0.000 1.065 74 I HN 0.444 nan 8.210 nan 0.000 0.418 75 C N 0.880 120.192 119.300 0.020 0.000 2.432 75 C HA -0.208 4.256 4.460 0.007 0.000 0.277 75 C C 2.941 177.870 174.990 -0.102 0.000 1.249 75 C CA 1.156 60.129 59.018 -0.075 0.000 1.725 75 C CB -1.179 26.468 27.740 -0.156 0.000 2.028 75 C HN 0.467 nan 8.230 nan 0.000 0.477 76 H N 0.293 119.380 119.070 0.029 0.000 2.299 76 H HA -0.100 4.458 4.556 0.004 0.000 0.302 76 H C 2.345 177.548 175.328 -0.209 0.000 1.078 76 H CA 1.939 57.945 56.048 -0.069 0.000 1.323 76 H CB -1.029 28.731 29.762 -0.004 0.000 1.381 76 H HN 0.581 nan 8.280 nan 0.000 0.498 77 L N 0.632 121.825 121.223 -0.049 0.000 1.978 77 L HA -0.260 4.084 4.340 0.007 0.000 0.218 77 L C 2.632 179.446 176.870 -0.094 0.000 1.075 77 L CA 1.981 56.736 54.840 -0.141 0.000 0.767 77 L CB -0.560 41.529 42.059 0.049 0.000 0.890 77 L HN 0.229 nan 8.230 nan 0.000 0.434 78 A N -0.806 121.990 122.820 -0.040 0.000 1.908 78 A HA -0.229 4.096 4.320 0.007 0.000 0.218 78 A C 2.217 179.769 177.584 -0.052 0.000 1.181 78 A CA 2.450 54.465 52.037 -0.038 0.000 0.627 78 A CB -1.236 17.750 19.000 -0.024 0.000 0.818 78 A HN 0.595 nan 8.150 nan 0.000 0.445 79 T N 0.178 114.697 114.554 -0.057 0.000 2.720 79 T HA -0.167 4.187 4.350 0.007 0.000 0.268 79 T C 1.934 176.593 174.700 -0.068 0.000 1.037 79 T CA 1.866 63.934 62.100 -0.054 0.000 1.144 79 T CB -0.333 68.510 68.868 -0.041 0.000 0.864 79 T HN 0.483 nan 8.240 nan 0.000 0.444 80 M N 0.837 120.374 119.600 -0.105 0.000 2.099 80 M HA 0.010 4.494 4.480 0.007 0.000 0.262 80 M C 2.900 179.146 176.300 -0.090 0.000 1.067 80 M CA 1.492 56.719 55.300 -0.122 0.000 1.124 80 M CB -0.522 31.952 32.600 -0.210 0.000 1.353 80 M HN 0.287 nan 8.290 nan 0.000 0.410 81 A N 0.525 123.296 122.820 -0.082 0.000 1.883 81 A HA -0.206 4.119 4.320 0.007 0.000 0.217 81 A C 1.950 179.508 177.584 -0.044 0.000 1.186 81 A CA 1.960 53.964 52.037 -0.055 0.000 0.624 81 A CB -0.797 18.178 19.000 -0.042 0.000 0.822 81 A HN 0.537 nan 8.150 nan 0.000 0.444 82 E N -1.232 118.943 120.200 -0.043 0.000 2.150 82 E HA -0.202 4.152 4.350 0.007 0.000 0.193 82 E C 2.266 178.843 176.600 -0.039 0.000 0.985 82 E CA 1.041 57.419 56.400 -0.036 0.000 0.814 82 E CB -0.079 29.601 29.700 -0.033 0.000 0.752 82 E HN 0.436 nan 8.360 nan 0.000 0.466 83 R N 1.157 121.630 120.500 -0.045 0.000 2.096 83 R HA -0.073 4.271 4.340 0.007 0.000 0.235 83 R C 1.887 178.162 176.300 -0.042 0.000 1.127 83 R CA 1.611 57.685 56.100 -0.044 0.000 0.968 83 R CB -0.675 29.596 30.300 -0.049 0.000 0.861 83 R HN 0.138 nan 8.270 nan 0.000 0.440 84 A N -0.327 122.468 122.820 -0.042 0.000 1.902 84 A HA -0.075 4.250 4.320 0.007 0.000 0.217 84 A C 2.305 179.869 177.584 -0.032 0.000 1.181 84 A CA 1.694 53.710 52.037 -0.036 0.000 0.623 84 A CB -0.670 18.309 19.000 -0.035 0.000 0.818 84 A HN 0.170 nan 8.150 nan 0.000 0.443 85 V N -0.136 119.760 119.914 -0.031 0.000 2.490 85 V HA -0.303 3.821 4.120 0.007 0.000 0.250 85 V C 2.566 178.638 176.094 -0.036 0.000 1.061 85 V CA 2.200 64.483 62.300 -0.029 0.000 1.064 85 V CB -0.901 30.906 31.823 -0.025 0.000 0.670 85 V HN 0.639 nan 8.190 nan 0.000 0.461 86 Q N -0.466 119.310 119.800 -0.040 0.000 2.167 86 Q HA -0.055 4.290 4.340 0.007 0.000 0.202 86 Q C 1.947 177.914 176.000 -0.056 0.000 0.970 86 Q CA 1.198 56.972 55.803 -0.048 0.000 0.855 86 Q CB -0.111 28.601 28.738 -0.044 0.000 0.911 86 Q HN 0.543 nan 8.270 nan 0.000 0.438 87 L N -1.135 120.060 121.223 -0.047 0.000 2.591 87 L HA 0.159 4.503 4.340 0.007 0.000 0.228 87 L C 1.042 177.886 176.870 -0.044 0.000 1.133 87 L CA 0.434 55.246 54.840 -0.046 0.000 0.880 87 L CB 0.097 42.133 42.059 -0.037 0.000 1.033 87 L HN 0.451 nan 8.230 nan 0.000 0.450 88 G N -0.634 108.139 108.800 -0.044 0.000 2.194 88 G HA2 -0.217 3.748 3.960 0.007 0.000 0.236 88 G HA3 -0.217 3.748 3.960 0.007 0.000 0.236 88 G C 0.605 175.495 174.900 -0.017 0.000 0.987 88 G CA -0.211 44.870 45.100 -0.033 0.000 0.635 88 G HN 0.489 nan 8.290 nan 0.000 0.520 89 G N -1.050 107.739 108.800 -0.019 0.000 2.516 89 G HA2 0.581 4.545 3.960 0.007 0.000 0.276 89 G HA3 0.581 4.545 3.960 0.007 0.000 0.276 89 G C -0.383 174.510 174.900 -0.011 0.000 1.390 89 G CA 0.231 45.323 45.100 -0.013 0.000 1.050 89 G HN 1.031 nan 8.290 nan 0.000 0.519 90 V N 0.432 120.341 119.914 -0.008 0.000 2.443 90 V HA 0.574 4.698 4.120 0.007 0.000 0.293 90 V C 0.466 176.555 176.094 -0.008 0.000 1.021 90 V CA -0.774 61.523 62.300 -0.006 0.000 0.848 90 V CB 1.033 32.855 31.823 -0.001 0.000 0.998 90 V HN 1.052 nan 8.190 nan 0.000 0.424 91 A N 6.599 129.412 122.820 -0.011 0.000 2.450 91 A HA 0.670 4.994 4.320 0.007 0.000 0.255 91 A C -0.377 177.204 177.584 -0.005 0.000 1.096 91 A CA -0.008 52.022 52.037 -0.012 0.000 0.778 91 A CB 0.017 19.007 19.000 -0.017 0.000 1.031 91 A HN 0.814 nan 8.150 nan 0.000 0.494 92 L N 3.074 124.295 121.223 -0.003 0.000 2.280 92 L HA 0.593 4.938 4.340 0.007 0.000 0.287 92 L C 0.969 177.843 176.870 0.007 0.000 1.023 92 L CA -0.096 54.746 54.840 0.003 0.000 0.819 92 L CB 1.751 43.812 42.059 0.005 0.000 1.212 92 L HN 0.868 nan 8.230 nan 0.000 0.420 93 G N 0.696 109.502 108.800 0.010 0.000 4.658 93 G HA2 0.101 4.065 3.960 0.007 0.000 0.279 93 G HA3 0.101 4.065 3.960 0.007 0.000 0.279 93 G C 0.258 175.170 174.900 0.019 0.000 0.997 93 G CA -0.054 45.056 45.100 0.016 0.000 0.765 93 G HN 0.516 nan 8.290 nan 0.000 0.442 94 T N -3.032 111.533 114.554 0.018 0.000 2.904 94 T HA 0.331 4.685 4.350 0.007 0.000 0.290 94 T C 1.516 176.230 174.700 0.024 0.000 1.018 94 T CA 0.591 62.703 62.100 0.020 0.000 1.075 94 T CB 1.912 70.790 68.868 0.018 0.000 0.986 94 T HN -0.057 nan 8.240 nan 0.000 0.523 95 T N 1.070 115.640 114.554 0.027 0.000 2.737 95 T HA -0.200 4.154 4.350 0.007 0.000 0.269 95 T C 2.007 176.724 174.700 0.028 0.000 1.040 95 T CA 2.045 64.163 62.100 0.030 0.000 1.142 95 T CB -0.505 68.383 68.868 0.034 0.000 0.861 95 T HN 0.741 nan 8.240 nan 0.000 0.456 96 Q N 0.502 120.317 119.800 0.025 0.000 2.050 96 Q HA -0.038 4.306 4.340 0.007 0.000 0.202 96 Q C 2.471 178.484 176.000 0.021 0.000 0.980 96 Q CA 1.364 57.181 55.803 0.022 0.000 0.840 96 Q CB -1.262 27.488 28.738 0.020 0.000 0.898 96 Q HN 0.510 nan 8.270 nan 0.000 0.424 97 V N 1.799 121.725 119.914 0.020 0.000 2.407 97 V HA -0.223 3.901 4.120 0.007 0.000 0.248 97 V C 2.504 178.611 176.094 0.021 0.000 1.055 97 V CA 1.254 63.565 62.300 0.018 0.000 1.049 97 V CB -0.530 31.302 31.823 0.016 0.000 0.662 97 V HN 0.241 nan 8.190 nan 0.000 0.455 98 I N 0.918 121.502 120.570 0.024 0.000 2.163 98 I HA -0.192 3.982 4.170 0.007 0.000 0.240 98 I C 2.403 178.536 176.117 0.027 0.000 1.081 98 I CA 2.041 63.357 61.300 0.026 0.000 1.353 98 I CB -1.641 36.376 38.000 0.029 0.000 1.054 98 I HN 0.433 nan 8.210 nan 0.000 0.407 99 N N 0.675 119.392 118.700 0.028 0.000 2.205 99 N HA -0.195 4.550 4.740 0.007 0.000 0.186 99 N C 1.980 177.505 175.510 0.026 0.000 1.015 99 N CA 1.758 54.826 53.050 0.030 0.000 0.862 99 N CB -0.036 38.470 38.487 0.031 0.000 0.986 99 N HN 0.244 nan 8.380 nan 0.000 0.429 100 S N -0.613 115.100 115.700 0.023 0.000 2.377 100 S HA 0.082 4.556 4.470 0.007 0.000 0.223 100 S C 1.216 175.827 174.600 0.018 0.000 1.030 100 S CA 0.696 58.907 58.200 0.020 0.000 0.970 100 S CB -0.038 63.172 63.200 0.017 0.000 0.830 100 S HN 0.368 nan 8.310 nan 0.000 0.473 101 K N 1.202 121.613 120.400 0.019 0.000 2.387 101 K HA 0.157 4.482 4.320 0.007 0.000 0.203 101 K C 0.215 176.827 176.600 0.019 0.000 1.030 101 K CA -0.079 56.219 56.287 0.018 0.000 1.099 101 K CB 0.693 33.202 32.500 0.016 0.000 0.863 101 K HN 0.262 nan 8.250 nan 0.000 0.529 102 T N 2.778 117.345 114.554 0.021 0.000 2.916 102 T HA 0.105 4.459 4.350 0.007 0.000 0.303 102 T C -1.498 173.213 174.700 0.018 0.000 1.025 102 T CA -1.270 60.842 62.100 0.020 0.000 1.142 102 T CB 0.784 69.665 68.868 0.022 0.000 0.947 102 T HN 0.061 nan 8.240 nan 0.000 0.544 103 P HA 0.247 nan 4.420 nan 0.000 0.261 103 P C -0.200 177.107 177.300 0.011 0.000 1.268 103 P CA 0.010 63.117 63.100 0.011 0.000 0.833 103 P CB 0.239 31.943 31.700 0.008 0.000 1.231 104 L N 1.011 122.242 121.223 0.013 0.000 2.264 104 L HA 0.332 4.676 4.340 0.007 0.000 0.289 104 L C 0.891 177.788 176.870 0.044 0.000 1.044 104 L CA -0.972 53.882 54.840 0.023 0.000 0.807 104 L CB 1.230 43.296 42.059 0.012 0.000 1.192 104 L HN -0.111 nan 8.230 nan 0.000 0.425 105 K N 2.836 123.265 120.400 0.049 0.000 2.511 105 K HA -0.015 4.310 4.320 0.007 0.000 0.280 105 K C 0.364 177.010 176.600 0.077 0.000 1.008 105 K CA -0.076 56.241 56.287 0.050 0.000 1.050 105 K CB 0.681 33.203 32.500 0.038 0.000 0.889 105 K HN 0.579 nan 8.250 nan 0.000 0.484 106 S N 3.839 119.579 115.700 0.067 0.000 2.626 106 S HA -0.155 4.320 4.470 0.007 0.000 0.303 106 S C -0.549 174.124 174.600 0.122 0.000 1.256 106 S CA -0.229 58.026 58.200 0.092 0.000 1.069 106 S CB -0.094 63.144 63.200 0.064 0.000 0.807 106 S HN 0.471 nan 8.310 nan 0.000 0.500 107 Y N 7.304 127.627 120.300 0.038 0.000 2.425 107 Y HA 0.314 4.869 4.550 0.008 0.000 0.331 107 Y C -1.610 174.315 175.900 0.043 0.000 1.157 107 Y CA -1.797 56.332 58.100 0.048 0.000 1.372 107 Y CB 0.505 39.008 38.460 0.071 0.000 1.253 107 Y HN 0.542 nan 8.280 nan 0.000 0.536 108 P HA 0.024 nan 4.420 nan 0.000 0.268 108 P C -0.271 176.968 177.300 -0.103 0.000 1.204 108 P CA 0.331 63.287 63.100 -0.239 0.000 0.768 108 P CB 0.923 32.406 31.700 -0.361 0.000 0.842 109 L N 1.924 123.140 121.223 -0.011 0.000 2.700 109 L HA 0.126 4.471 4.340 0.007 0.000 0.234 109 L C 1.191 178.054 176.870 -0.012 0.000 1.156 109 L CA 0.210 55.086 54.840 0.061 0.000 0.946 109 L CB -0.328 41.787 42.059 0.093 0.000 1.216 109 L HN 0.396 nan 8.230 nan 0.000 0.493 110 D N 0.611 120.944 120.400 -0.112 0.000 2.469 110 D HA 0.068 4.713 4.640 0.007 0.000 0.213 110 D C 0.732 176.794 176.300 -0.398 0.000 1.135 110 D CA -0.176 53.723 54.000 -0.168 0.000 0.834 110 D CB 0.303 41.057 40.800 -0.076 0.000 1.009 110 D HN 0.382 nan 8.370 nan 0.000 0.507 111 I N -1.796 118.507 120.570 -0.445 0.000 2.713 111 I HA 0.338 4.512 4.170 0.007 0.000 0.300 111 I C 0.473 176.192 176.117 -0.663 0.000 1.009 111 I CA -0.491 60.501 61.300 -0.514 0.000 1.305 111 I CB 1.102 38.787 38.000 -0.524 0.000 1.430 111 I HN -0.220 nan 8.210 nan 0.000 0.546 112 H N 1.238 120.301 119.070 -0.013 0.000 3.329 112 H HA 0.176 4.736 4.556 0.007 0.000 0.234 112 H C 0.173 175.630 175.328 0.215 0.000 0.957 112 H CA -0.260 55.897 56.048 0.182 0.000 1.066 112 H CB 0.038 29.862 29.762 0.104 0.000 1.435 112 H HN 0.652 nan 8.280 nan 0.000 0.513 113 N N 2.197 121.016 118.700 0.198 0.000 2.454 113 N HA -0.046 4.698 4.740 0.007 0.000 0.254 113 N C 1.430 177.081 175.510 0.235 0.000 1.228 113 N CA 0.185 53.339 53.050 0.172 0.000 0.900 113 N CB 1.730 40.269 38.487 0.087 0.000 1.089 113 N HN -0.144 nan 8.380 nan 0.000 0.449 114 V N 3.348 123.401 119.914 0.232 0.000 2.282 114 V HA -0.256 3.869 4.120 0.007 0.000 0.249 114 V C 2.412 178.611 176.094 0.176 0.000 1.057 114 V CA 1.601 64.041 62.300 0.234 0.000 1.032 114 V CB -0.476 31.453 31.823 0.177 0.000 0.645 114 V HN 0.677 nan 8.190 nan 0.000 0.447 115 Q N -0.417 119.451 119.800 0.113 0.000 2.124 115 Q HA -0.205 4.140 4.340 0.007 0.000 0.202 115 Q C 2.054 178.094 176.000 0.067 0.000 0.977 115 Q CA 1.644 57.493 55.803 0.077 0.000 0.850 115 Q CB -0.566 28.202 28.738 0.051 0.000 0.901 115 Q HN 0.669 nan 8.270 nan 0.000 0.429 116 D N -0.158 120.266 120.400 0.041 0.000 2.078 116 D HA -0.150 4.494 4.640 0.007 0.000 0.193 116 D C 1.904 178.197 176.300 -0.011 0.000 0.990 116 D CA 1.016 54.993 54.000 -0.038 0.000 0.827 116 D CB -0.335 40.381 40.800 -0.141 0.000 0.975 116 D HN 0.361 nan 8.370 nan 0.000 0.451 117 H N 0.112 119.240 119.070 0.096 0.000 2.352 117 H HA -0.100 4.460 4.556 0.007 0.000 0.299 117 H C 2.298 177.723 175.328 0.161 0.000 1.097 117 H CA 0.621 56.781 56.048 0.186 0.000 1.311 117 H CB -0.339 29.548 29.762 0.209 0.000 1.377 117 H HN 0.073 nan 8.280 nan 0.000 0.504 118 L N 1.401 122.760 121.223 0.227 0.000 2.013 118 L HA -0.197 4.147 4.340 0.007 0.000 0.212 118 L C 2.409 179.345 176.870 0.110 0.000 1.073 118 L CA 1.730 56.648 54.840 0.131 0.000 0.753 118 L CB -0.456 41.655 42.059 0.087 0.000 0.890 118 L HN 0.137 nan 8.230 nan 0.000 0.432 119 K N -1.156 119.300 120.400 0.093 0.000 2.025 119 K HA -0.206 4.118 4.320 0.007 0.000 0.207 119 K C 2.073 178.729 176.600 0.095 0.000 1.049 119 K CA 1.326 57.656 56.287 0.072 0.000 0.933 119 K CB -0.144 32.380 32.500 0.040 0.000 0.714 119 K HN 0.129 nan 8.250 nan 0.000 0.438 120 E N 1.297 121.561 120.200 0.107 0.000 2.058 120 E HA -0.138 4.216 4.350 0.007 0.000 0.194 120 E C 1.871 178.647 176.600 0.293 0.000 0.997 120 E CA 1.141 57.626 56.400 0.142 0.000 0.801 120 E CB -0.168 29.555 29.700 0.038 0.000 0.746 120 E HN 0.178 nan 8.360 nan 0.000 0.450 121 L N -0.462 120.962 121.223 0.334 0.000 2.056 121 L HA -0.155 4.189 4.340 0.007 0.000 0.207 121 L C 2.438 179.450 176.870 0.237 0.000 1.078 121 L CA 1.037 56.059 54.840 0.303 0.000 0.749 121 L CB -0.583 41.575 42.059 0.166 0.000 0.901 121 L HN 0.176 nan 8.230 nan 0.000 0.433 122 A N 0.105 123.006 122.820 0.135 0.000 1.892 122 A HA -0.270 4.054 4.320 0.007 0.000 0.218 122 A C 1.918 179.587 177.584 0.142 0.000 1.188 122 A CA 2.205 54.306 52.037 0.106 0.000 0.631 122 A CB -0.599 18.446 19.000 0.076 0.000 0.822 122 A HN 0.365 nan 8.150 nan 0.000 0.447 123 D N -0.534 119.944 120.400 0.131 0.000 2.087 123 D HA -0.146 4.498 4.640 0.007 0.000 0.192 123 D C 2.216 178.586 176.300 0.117 0.000 0.993 123 D CA 1.491 55.554 54.000 0.106 0.000 0.828 123 D CB -0.421 40.431 40.800 0.087 0.000 0.968 123 D HN 0.461 nan 8.370 nan 0.000 0.448 124 R N -0.642 119.951 120.500 0.154 0.000 2.096 124 R HA -0.143 4.201 4.340 0.007 0.000 0.235 124 R C 2.395 178.734 176.300 0.065 0.000 1.127 124 R CA 0.839 57.006 56.100 0.112 0.000 0.968 124 R CB -0.353 30.035 30.300 0.147 0.000 0.861 124 R HN 0.299 nan 8.270 nan 0.000 0.440 125 Y N 0.513 120.806 120.300 -0.012 0.000 2.242 125 Y HA -0.116 4.437 4.550 0.005 0.000 0.291 125 Y C 2.488 178.352 175.900 -0.060 0.000 1.137 125 Y CA 1.124 59.190 58.100 -0.057 0.000 1.181 125 Y CB -0.354 38.082 38.460 -0.039 0.000 0.989 125 Y HN 0.094 nan 8.280 nan 0.000 0.527 126 A N 0.120 123.017 122.820 0.128 0.000 1.902 126 A HA -0.180 4.144 4.320 0.007 0.000 0.217 126 A C 2.263 179.853 177.584 0.010 0.000 1.181 126 A CA 1.763 53.836 52.037 0.060 0.000 0.623 126 A CB -1.021 18.016 19.000 0.062 0.000 0.818 126 A HN 0.460 nan 8.150 nan 0.000 0.443 127 I N -0.407 120.165 120.570 0.003 0.000 2.099 127 I HA -0.250 3.924 4.170 0.007 0.000 0.239 127 I C 2.383 178.469 176.117 -0.052 0.000 1.066 127 I CA 1.566 62.856 61.300 -0.018 0.000 1.324 127 I CB -0.426 37.566 38.000 -0.013 0.000 1.037 127 I HN 0.173 nan 8.210 nan 0.000 0.401 128 V N 0.986 120.833 119.914 -0.111 0.000 2.343 128 V HA -0.287 3.837 4.120 0.007 0.000 0.247 128 V C 2.656 178.655 176.094 -0.158 0.000 1.051 128 V CA 1.897 64.089 62.300 -0.181 0.000 1.036 128 V CB -1.138 30.453 31.823 -0.388 0.000 0.654 128 V HN 0.500 nan 8.190 nan 0.000 0.451 129 A N 0.814 123.552 122.820 -0.136 0.000 1.845 129 A HA -0.240 4.084 4.320 0.007 0.000 0.215 129 A C 2.107 179.655 177.584 -0.060 0.000 1.195 129 A CA 2.130 54.107 52.037 -0.099 0.000 0.616 129 A CB -0.767 18.203 19.000 -0.051 0.000 0.832 129 A HN 0.584 nan 8.150 nan 0.000 0.443 130 N N 0.255 118.932 118.700 -0.039 0.000 2.104 130 N HA -0.170 4.574 4.740 0.007 0.000 0.190 130 N C 1.509 177.005 175.510 -0.023 0.000 1.024 130 N CA 1.600 54.634 53.050 -0.026 0.000 0.853 130 N CB -0.522 37.956 38.487 -0.015 0.000 1.008 130 N HN 0.607 nan 8.380 nan 0.000 0.424 131 D N 1.016 121.403 120.400 -0.021 0.000 2.078 131 D HA -0.103 4.541 4.640 0.007 0.000 0.193 131 D C 1.920 178.221 176.300 0.002 0.000 0.990 131 D CA 0.621 54.617 54.000 -0.007 0.000 0.827 131 D CB -0.387 40.412 40.800 -0.002 0.000 0.975 131 D HN 0.000 nan 8.370 nan 0.000 0.451 132 V N 0.646 120.570 119.914 0.015 0.000 2.594 132 V HA -0.173 3.952 4.120 0.007 0.000 0.253 132 V C 2.607 178.699 176.094 -0.004 0.000 1.069 132 V CA 2.175 64.497 62.300 0.037 0.000 1.082 132 V CB -0.486 31.408 31.823 0.117 0.000 0.680 132 V HN 0.180 nan 8.190 nan 0.000 0.469 133 R N -0.555 119.932 120.500 -0.022 0.000 2.115 133 R HA -0.162 4.182 4.340 0.007 0.000 0.230 133 R C 2.283 178.567 176.300 -0.028 0.000 1.111 133 R CA 1.611 57.690 56.100 -0.035 0.000 0.976 133 R CB -0.133 30.141 30.300 -0.043 0.000 0.870 133 R HN 0.352 nan 8.270 nan 0.000 0.445 134 K N 0.195 120.583 120.400 -0.020 0.000 2.031 134 K HA 0.091 4.415 4.320 0.007 0.000 0.205 134 K C 1.788 178.379 176.600 -0.015 0.000 1.049 134 K CA 1.387 57.663 56.287 -0.017 0.000 0.939 134 K CB -0.310 32.183 32.500 -0.012 0.000 0.717 134 K HN 0.245 nan 8.250 nan 0.000 0.438 135 A N 0.838 123.651 122.820 -0.012 0.000 2.084 135 A HA -0.188 4.136 4.320 0.007 0.000 0.221 135 A C 2.033 179.605 177.584 -0.020 0.000 1.161 135 A CA 1.434 53.463 52.037 -0.013 0.000 0.653 135 A CB -0.861 18.134 19.000 -0.008 0.000 0.802 135 A HN 0.282 nan 8.150 nan 0.000 0.457 136 I N -0.547 120.008 120.570 -0.024 0.000 2.099 136 I HA -0.232 3.942 4.170 0.007 0.000 0.239 136 I C 2.686 178.788 176.117 -0.025 0.000 1.066 136 I CA 1.434 62.717 61.300 -0.029 0.000 1.324 136 I CB -0.787 37.194 38.000 -0.033 0.000 1.037 136 I HN 0.399 nan 8.210 nan 0.000 0.401 137 G N -0.325 108.462 108.800 -0.023 0.000 2.509 137 G HA2 -0.225 3.739 3.960 0.007 0.000 0.218 137 G HA3 -0.225 3.739 3.960 0.007 0.000 0.218 137 G C 1.526 176.415 174.900 -0.018 0.000 1.124 137 G CA 0.413 45.501 45.100 -0.020 0.000 0.776 137 G HN 0.465 nan 8.290 nan 0.000 0.547 138 E N 0.137 120.326 120.200 -0.017 0.000 2.299 138 E HA 0.290 4.644 4.350 0.007 0.000 0.193 138 E C 1.317 177.907 176.600 -0.017 0.000 0.998 138 E CA -0.055 56.336 56.400 -0.015 0.000 0.851 138 E CB 0.037 29.729 29.700 -0.013 0.000 0.795 138 E HN 0.287 nan 8.360 nan 0.000 0.492 139 A N 1.375 124.183 122.820 -0.020 0.000 2.396 139 A HA 0.116 4.441 4.320 0.007 0.000 0.279 139 A C 0.534 178.106 177.584 -0.020 0.000 1.165 139 A CA -0.256 51.768 52.037 -0.022 0.000 0.824 139 A CB 0.367 19.351 19.000 -0.027 0.000 1.100 139 A HN 0.163 nan 8.150 nan 0.000 0.516 140 K N 1.544 121.933 120.400 -0.018 0.000 2.116 140 K HA -0.056 4.269 4.320 0.007 0.000 0.203 140 K C 0.151 176.741 176.600 -0.018 0.000 1.052 140 K CA 0.800 57.077 56.287 -0.017 0.000 0.952 140 K CB 0.027 32.518 32.500 -0.014 0.000 0.729 140 K HN 0.752 nan 8.250 nan 0.000 0.446 141 D N 1.794 122.182 120.400 -0.020 0.000 2.346 141 D HA -0.036 4.608 4.640 0.007 0.000 0.260 141 D C 0.395 176.682 176.300 -0.022 0.000 1.252 141 D CA 0.057 54.044 54.000 -0.021 0.000 0.895 141 D CB 0.582 41.367 40.800 -0.024 0.000 1.097 141 D HN -0.000 nan 8.370 nan 0.000 0.489 142 D N 3.388 123.776 120.400 -0.020 0.000 2.177 142 D HA -0.220 4.425 4.640 0.007 0.000 0.189 142 D C 1.084 177.371 176.300 -0.022 0.000 1.002 142 D CA 1.288 55.276 54.000 -0.020 0.000 0.845 142 D CB 0.039 40.828 40.800 -0.018 0.000 0.960 142 D HN 0.569 nan 8.370 nan 0.000 0.447 143 D N -0.006 120.381 120.400 -0.023 0.000 2.133 143 D HA -0.130 4.514 4.640 0.007 0.000 0.192 143 D C 2.047 178.331 176.300 -0.028 0.000 1.001 143 D CA 1.415 55.400 54.000 -0.024 0.000 0.844 143 D CB -0.710 40.075 40.800 -0.025 0.000 0.944 143 D HN 0.203 nan 8.370 nan 0.000 0.447 144 T N 0.303 114.839 114.554 -0.031 0.000 2.833 144 T HA -0.067 4.288 4.350 0.007 0.000 0.269 144 T C 1.929 176.606 174.700 -0.038 0.000 1.054 144 T CA 1.248 63.326 62.100 -0.037 0.000 1.135 144 T CB -0.173 68.673 68.868 -0.037 0.000 0.869 144 T HN 0.230 nan 8.240 nan 0.000 0.466 145 A N 1.386 124.187 122.820 -0.032 0.000 1.929 145 A HA -0.078 4.246 4.320 0.007 0.000 0.216 145 A C 2.064 179.628 177.584 -0.032 0.000 1.176 145 A CA 1.817 53.835 52.037 -0.032 0.000 0.628 145 A CB -0.681 18.302 19.000 -0.027 0.000 0.816 145 A HN 0.496 nan 8.150 nan 0.000 0.444 146 D N -0.033 120.351 120.400 -0.027 0.000 2.084 146 D HA -0.129 4.515 4.640 0.007 0.000 0.194 146 D C 1.746 178.033 176.300 -0.022 0.000 0.990 146 D CA 1.482 55.469 54.000 -0.023 0.000 0.826 146 D CB -0.214 40.575 40.800 -0.018 0.000 0.971 146 D HN 0.445 nan 8.370 nan 0.000 0.453 147 I N 0.132 120.688 120.570 -0.024 0.000 2.194 147 I HA -0.275 3.899 4.170 0.007 0.000 0.246 147 I C 2.266 178.357 176.117 -0.043 0.000 1.093 147 I CA 0.834 62.121 61.300 -0.021 0.000 1.355 147 I CB -0.251 37.726 38.000 -0.037 0.000 1.046 147 I HN 0.175 nan 8.210 nan 0.000 0.413 148 L N -0.290 120.896 121.223 -0.062 0.000 2.156 148 L HA -0.151 4.194 4.340 0.007 0.000 0.208 148 L C 2.557 179.381 176.870 -0.077 0.000 1.095 148 L CA 1.228 56.021 54.840 -0.079 0.000 0.770 148 L CB -0.808 41.215 42.059 -0.061 0.000 0.914 148 L HN 0.235 nan 8.230 nan 0.000 0.439 149 T N -0.061 114.457 114.554 -0.060 0.000 2.777 149 T HA -0.121 4.233 4.350 0.007 0.000 0.266 149 T C 2.075 176.730 174.700 -0.076 0.000 1.040 149 T CA 1.240 63.303 62.100 -0.062 0.000 1.141 149 T CB -0.183 68.659 68.868 -0.044 0.000 0.868 149 T HN 0.423 nan 8.240 nan 0.000 0.444 150 A N 1.686 124.478 122.820 -0.047 0.000 1.865 150 A HA 0.089 4.413 4.320 0.007 0.000 0.217 150 A C 2.668 180.150 177.584 -0.170 0.000 1.191 150 A CA 1.975 54.009 52.037 -0.006 0.000 0.623 150 A CB -1.238 17.829 19.000 0.112 0.000 0.826 150 A HN 0.505 nan 8.150 nan 0.000 0.444 151 A N -0.911 121.693 122.820 -0.361 0.000 1.940 151 A HA -0.121 4.204 4.320 0.007 0.000 0.219 151 A C 2.494 179.838 177.584 -0.400 0.000 1.176 151 A CA 2.294 53.844 52.037 -0.811 0.000 0.631 151 A CB -0.930 17.817 19.000 -0.423 0.000 0.814 151 A HN 0.605 nan 8.150 nan 0.000 0.446 152 S N -0.868 114.705 115.700 -0.212 0.000 2.368 152 S HA -0.191 4.284 4.470 0.007 0.000 0.224 152 S C 2.184 176.660 174.600 -0.206 0.000 1.029 152 S CA 1.562 59.666 58.200 -0.160 0.000 0.988 152 S CB -0.334 62.804 63.200 -0.102 0.000 0.838 152 S HN 0.576 nan 8.310 nan 0.000 0.462 153 R N 0.785 121.171 120.500 -0.190 0.000 2.103 153 R HA -0.100 4.245 4.340 0.007 0.000 0.242 153 R C 1.747 177.883 176.300 -0.274 0.000 1.142 153 R CA 2.099 58.091 56.100 -0.179 0.000 0.960 153 R CB -0.402 29.828 30.300 -0.116 0.000 0.858 153 R HN 0.362 nan 8.270 nan 0.000 0.439 154 D N -0.455 119.718 120.400 -0.377 0.000 2.149 154 D HA -0.077 4.567 4.640 0.007 0.000 0.201 154 D C 1.769 177.409 176.300 -1.100 0.000 0.972 154 D CA 0.814 54.386 54.000 -0.712 0.000 0.835 154 D CB 0.038 40.498 40.800 -0.567 0.000 0.966 154 D HN 0.176 nan 8.370 nan 0.000 0.476 155 L N 0.661 121.500 121.223 -0.640 0.000 2.056 155 L HA -0.143 4.202 4.340 0.007 0.000 0.207 155 L C 1.812 178.529 176.870 -0.256 0.000 1.078 155 L CA 1.152 55.736 54.840 -0.427 0.000 0.749 155 L CB -0.104 41.791 42.059 -0.273 0.000 0.901 155 L HN -0.112 nan 8.230 nan 0.000 0.433 156 D N -0.469 119.796 120.400 -0.225 0.000 2.144 156 D HA -0.206 4.439 4.640 0.007 0.000 0.199 156 D C 2.102 178.350 176.300 -0.088 0.000 0.984 156 D CA 0.972 54.897 54.000 -0.124 0.000 0.834 156 D CB -0.019 40.705 40.800 -0.127 0.000 0.955 156 D HN 0.225 nan 8.370 nan 0.000 0.465 157 K N -0.232 120.053 120.400 -0.192 0.000 2.026 157 K HA -0.135 4.190 4.320 0.007 0.000 0.208 157 K C 1.913 178.450 176.600 -0.104 0.000 1.048 157 K CA 0.917 57.131 56.287 -0.122 0.000 0.929 157 K CB -0.110 32.247 32.500 -0.239 0.000 0.713 157 K HN -0.040 nan 8.250 nan 0.000 0.439 158 F N 1.379 121.130 119.950 -0.332 0.000 2.102 158 F HA -0.162 4.370 4.527 0.008 0.000 0.298 158 F C 2.244 177.831 175.800 -0.356 0.000 1.105 158 F CA 0.544 58.173 58.000 -0.617 0.000 1.239 158 F CB -1.312 37.140 39.000 -0.914 0.000 0.991 158 F HN 0.076 nan 8.300 nan 0.000 0.474 159 L N -0.192 121.055 121.223 0.039 0.000 1.990 159 L HA -0.246 4.099 4.340 0.007 0.000 0.213 159 L C 2.325 179.275 176.870 0.132 0.000 1.072 159 L CA 1.960 56.838 54.840 0.063 0.000 0.755 159 L CB -1.309 40.806 42.059 0.094 0.000 0.889 159 L HN 0.331 nan 8.230 nan 0.000 0.432 160 W N 0.129 121.409 121.300 -0.032 0.000 2.318 160 W HA -0.294 4.369 4.660 0.004 0.000 0.313 160 W C 2.355 178.978 176.519 0.174 0.000 1.221 160 W CA 2.142 59.498 57.345 0.019 0.000 1.266 160 W CB -1.046 28.378 29.460 -0.059 0.000 1.150 160 W HN 0.234 nan 8.180 nan 0.000 0.496 161 F N 0.063 119.893 119.950 -0.201 0.000 2.126 161 F HA -0.265 4.266 4.527 0.007 0.000 0.299 161 F C 2.365 178.070 175.800 -0.158 0.000 1.096 161 F CA 1.300 59.097 58.000 -0.338 0.000 1.255 161 F CB -0.497 38.486 39.000 -0.028 0.000 0.997 161 F HN -0.142 nan 8.300 nan 0.000 0.479 162 I N 0.172 120.818 120.570 0.126 0.000 2.142 162 I HA -0.285 3.889 4.170 0.007 0.000 0.240 162 I C 2.204 178.338 176.117 0.028 0.000 1.078 162 I CA 1.484 62.806 61.300 0.037 0.000 1.343 162 I CB -0.578 37.378 38.000 -0.073 0.000 1.046 162 I HN 0.118 nan 8.210 nan 0.000 0.405 163 E N 0.526 120.759 120.200 0.054 0.000 2.160 163 E HA -0.183 4.171 4.350 0.007 0.000 0.195 163 E C 2.214 178.850 176.600 0.060 0.000 0.991 163 E CA 1.412 57.856 56.400 0.073 0.000 0.810 163 E CB -0.061 29.712 29.700 0.120 0.000 0.742 163 E HN 0.361 nan 8.360 nan 0.000 0.466 164 S N 0.747 116.461 115.700 0.024 0.000 2.515 164 S HA -0.011 4.463 4.470 0.007 0.000 0.231 164 S C 1.300 175.880 174.600 -0.033 0.000 0.987 164 S CA 0.339 58.534 58.200 -0.009 0.000 0.936 164 S CB 0.011 63.131 63.200 -0.134 0.000 0.766 164 S HN 0.254 nan 8.310 nan 0.000 0.528 165 N N 0.837 119.514 118.700 -0.037 0.000 2.280 165 N HA 0.216 4.960 4.740 0.007 0.000 0.192 165 N C -0.085 175.423 175.510 -0.004 0.000 1.109 165 N CA 0.163 53.189 53.050 -0.040 0.000 0.855 165 N CB 0.338 38.788 38.487 -0.061 0.000 0.974 165 N HN 0.394 nan 8.380 nan 0.000 0.482 166 I N 2.028 122.607 120.570 0.014 0.000 2.396 166 I HA 0.031 4.205 4.170 0.007 0.000 0.289 166 I C 0.916 177.049 176.117 0.026 0.000 1.056 166 I CA -0.183 61.133 61.300 0.027 0.000 1.365 166 I CB 0.739 38.762 38.000 0.038 0.000 1.407 166 I HN -0.100 nan 8.210 nan 0.000 0.509 167 E N 0.000 120.215 120.200 0.024 0.000 2.725 167 E HA 0.000 4.354 4.350 0.007 0.000 0.291 167 E CA 0.000 56.413 56.400 0.022 0.000 0.976 167 E CB 0.000 29.712 29.700 0.021 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440