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 1ods_1_G DATA FIRST_RESID 2 DATA SEQUENCE QLFDLPLDQL QTYKPEKTAP KDFSEFWKLS LEELAKVQAE PDLQPVDYPA DATA SEQUENCE DGVKVYRLTY KSFGNARITG WYAVPDKEGP HPAIVKYHGY NASYDGEIHE DATA SEQUENCE MVNWALHGYA TFGMLVRGQQ SSEDTSISPH GHALGWMTKG ILDKDTYYYR DATA SEQUENCE GVYLDAVRAL EVISSFDEVD ETRIGVTGGS QGGGLTIAAA ALSDIPKAAV DATA SEQUENCE ADYPYLSNFE RAIDVALEEP YLEINSFFRR NGSPETEVQA MKTLSYFDIM DATA SEQUENCE NLAYRVKVPV LMSIGLIDKV TPPSTVFAAY NHLETKKELK VYRYFGHEYI DATA SEQUENCE PAFQTEKLAF FKQHLK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.090 176.000 0.150 0.000 1.003 2 Q CA 0.000 55.854 55.803 0.085 0.000 1.022 2 Q CB 0.000 28.779 28.738 0.068 0.000 1.108 3 L N 2.325 123.620 121.223 0.120 0.000 2.554 3 L HA 0.006 4.345 4.340 -0.001 0.000 0.293 3 L C 0.563 177.567 176.870 0.224 0.000 1.252 3 L CA 1.637 56.553 54.840 0.126 0.000 0.862 3 L CB -0.471 41.600 42.059 0.019 0.000 1.113 3 L HN 0.812 nan 8.230 nan 0.000 0.510 4 F N -1.968 117.968 119.950 -0.024 0.000 2.866 4 F HA 0.315 4.842 4.527 -0.001 0.000 0.400 4 F C 0.411 176.189 175.800 -0.037 0.000 0.898 4 F CA -0.566 57.421 58.000 -0.023 0.000 1.010 4 F CB 0.024 39.017 39.000 -0.010 0.000 1.168 4 F HN 0.384 nan 8.300 nan 0.000 0.575 5 D N 1.672 121.446 120.400 -1.043 0.000 2.507 5 D HA 0.365 5.004 4.640 -0.001 0.000 0.280 5 D C 0.151 176.192 176.300 -0.432 0.000 1.219 5 D CA -0.274 53.220 54.000 -0.843 0.000 1.085 5 D CB 1.008 41.217 40.800 -0.985 0.000 1.134 5 D HN 0.134 nan 8.370 nan 0.000 0.583 6 L N 1.161 122.151 121.223 -0.387 0.000 2.506 6 L HA 0.124 4.463 4.340 -0.001 0.000 0.281 6 L C -1.764 174.937 176.870 -0.282 0.000 1.228 6 L CA -1.169 53.485 54.840 -0.309 0.000 0.850 6 L CB -0.087 41.759 42.059 -0.356 0.000 1.110 6 L HN 0.282 nan 8.230 nan 0.000 0.496 7 P HA -0.029 nan 4.420 nan 0.000 0.269 7 P C 0.474 177.640 177.300 -0.223 0.000 1.215 7 P CA -0.483 62.506 63.100 -0.184 0.000 0.780 7 P CB 0.602 32.223 31.700 -0.132 0.000 0.898 8 L N 3.109 124.211 121.223 -0.201 0.000 2.051 8 L HA -0.241 4.099 4.340 -0.001 0.000 0.214 8 L C 1.800 178.530 176.870 -0.233 0.000 1.076 8 L CA 2.188 56.886 54.840 -0.237 0.000 0.758 8 L CB -1.312 40.666 42.059 -0.136 0.000 0.890 8 L HN 0.503 nan 8.230 nan 0.000 0.433 9 D N -1.639 118.671 120.400 -0.151 0.000 2.182 9 D HA -0.274 4.365 4.640 -0.001 0.000 0.201 9 D C 1.750 177.976 176.300 -0.123 0.000 0.986 9 D CA 1.596 55.530 54.000 -0.110 0.000 0.847 9 D CB -0.344 40.412 40.800 -0.074 0.000 0.942 9 D HN 0.613 nan 8.370 nan 0.000 0.467 10 Q N 0.013 119.719 119.800 -0.157 0.000 2.163 10 Q HA 0.104 4.443 4.340 -0.001 0.000 0.198 10 Q C 2.748 178.631 176.000 -0.196 0.000 0.954 10 Q CA 0.198 55.916 55.803 -0.142 0.000 0.851 10 Q CB 0.147 28.798 28.738 -0.145 0.000 0.928 10 Q HN 0.308 nan 8.270 nan 0.000 0.459 11 L N 0.741 121.732 121.223 -0.387 0.000 2.013 11 L HA -0.285 4.055 4.340 -0.001 0.000 0.212 11 L C 2.383 178.902 176.870 -0.586 0.000 1.073 11 L CA 1.522 55.928 54.840 -0.724 0.000 0.753 11 L CB -0.433 40.808 42.059 -1.364 0.000 0.890 11 L HN 0.293 nan 8.230 nan 0.000 0.432 12 Q N -0.838 118.740 119.800 -0.369 0.000 2.234 12 Q HA -0.188 4.151 4.340 -0.001 0.000 0.206 12 Q C 1.965 178.021 176.000 0.093 0.000 0.980 12 Q CA 2.028 57.835 55.803 0.007 0.000 0.869 12 Q CB -0.087 28.669 28.738 0.030 0.000 0.912 12 Q HN 0.656 nan 8.270 nan 0.000 0.436 13 T N -3.871 110.702 114.554 0.033 0.000 3.040 13 T HA -0.003 4.347 4.350 -0.001 0.000 0.250 13 T C 0.178 174.924 174.700 0.076 0.000 1.058 13 T CA -0.434 61.694 62.100 0.046 0.000 0.988 13 T CB -0.086 68.792 68.868 0.015 0.000 0.993 13 T HN 0.123 nan 8.240 nan 0.000 0.519 14 Y N 3.099 123.383 120.300 -0.026 0.000 2.697 14 Y HA 0.380 4.929 4.550 -0.001 0.000 0.349 14 Y C 0.314 176.235 175.900 0.034 0.000 1.120 14 Y CA -0.900 57.195 58.100 -0.008 0.000 1.468 14 Y CB 0.009 38.453 38.460 -0.028 0.000 1.182 14 Y HN 0.145 nan 8.280 nan 0.000 0.525 15 K N 8.512 128.669 120.400 -0.404 0.000 2.803 15 K HA 0.373 4.692 4.320 -0.001 0.000 0.229 15 K C -2.978 173.413 176.600 -0.348 0.000 1.084 15 K CA -1.754 54.290 56.287 -0.405 0.000 1.063 15 K CB 0.733 33.027 32.500 -0.343 0.000 1.254 15 K HN 0.369 nan 8.250 nan 0.000 0.551 16 P HA -0.013 nan 4.420 nan 0.000 0.269 16 P C -0.644 176.663 177.300 0.012 0.000 1.215 16 P CA -0.223 62.760 63.100 -0.194 0.000 0.780 16 P CB 0.621 32.201 31.700 -0.200 0.000 0.898 17 E N 1.668 121.854 120.200 -0.023 0.000 2.452 17 E HA -0.040 4.310 4.350 -0.001 0.000 0.261 17 E C -0.073 176.498 176.600 -0.048 0.000 0.987 17 E CA 0.082 56.474 56.400 -0.014 0.000 0.926 17 E CB 0.369 30.048 29.700 -0.035 0.000 0.934 17 E HN 0.246 nan 8.360 nan 0.000 0.452 18 K N 1.339 121.693 120.400 -0.077 0.000 2.485 18 K HA -0.028 4.292 4.320 -0.001 0.000 0.277 18 K C 0.918 177.419 176.600 -0.166 0.000 0.990 18 K CA 0.646 56.809 56.287 -0.206 0.000 0.994 18 K CB 0.410 32.751 32.500 -0.264 0.000 0.906 18 K HN 0.558 nan 8.250 nan 0.000 0.488 19 T N -1.893 112.556 114.554 -0.174 0.000 3.129 19 T HA 0.230 4.580 4.350 -0.001 0.000 0.267 19 T C 0.468 175.067 174.700 -0.169 0.000 1.018 19 T CA -0.612 61.411 62.100 -0.127 0.000 0.903 19 T CB 0.396 69.224 68.868 -0.066 0.000 1.067 19 T HN 0.504 nan 8.240 nan 0.000 0.549 20 A N 3.230 125.897 122.820 -0.255 0.000 2.492 20 A HA 0.554 4.874 4.320 -0.001 0.000 0.254 20 A C -2.018 175.456 177.584 -0.184 0.000 1.091 20 A CA -1.073 50.786 52.037 -0.296 0.000 0.768 20 A CB -0.268 18.305 19.000 -0.712 0.000 1.028 20 A HN 0.318 nan 8.150 nan 0.000 0.498 21 P HA 0.115 nan 4.420 nan 0.000 0.272 21 P C 0.709 178.020 177.300 0.017 0.000 1.254 21 P CA -0.466 62.563 63.100 -0.118 0.000 0.795 21 P CB 0.503 32.074 31.700 -0.216 0.000 1.022 22 K N 0.818 121.240 120.400 0.037 0.000 2.209 22 K HA -0.109 4.211 4.320 -0.001 0.000 0.204 22 K C 0.751 177.432 176.600 0.135 0.000 1.048 22 K CA 1.485 57.813 56.287 0.068 0.000 0.940 22 K CB -0.755 31.773 32.500 0.046 0.000 0.729 22 K HN 0.597 nan 8.250 nan 0.000 0.451 23 D N -0.756 119.750 120.400 0.176 0.000 2.395 23 D HA -0.042 4.597 4.640 -0.001 0.000 0.226 23 D C 1.341 177.851 176.300 0.349 0.000 1.146 23 D CA -0.422 53.712 54.000 0.222 0.000 0.830 23 D CB -0.601 40.307 40.800 0.181 0.000 0.958 23 D HN -0.020 nan 8.370 nan 0.000 0.501 24 F N 1.708 121.786 119.950 0.213 0.000 2.025 24 F HA -0.279 4.247 4.527 -0.001 0.000 0.297 24 F C 2.238 178.271 175.800 0.388 0.000 1.132 24 F CA 1.866 60.044 58.000 0.296 0.000 1.191 24 F CB -0.352 38.747 39.000 0.166 0.000 0.963 24 F HN -0.023 nan 8.300 nan 0.000 0.481 25 S N -0.425 115.579 115.700 0.507 0.000 2.370 25 S HA -0.266 4.204 4.470 -0.001 0.000 0.226 25 S C 1.974 176.698 174.600 0.206 0.000 1.033 25 S CA 1.486 59.912 58.200 0.377 0.000 1.011 25 S CB -0.506 62.907 63.200 0.355 0.000 0.852 25 S HN 0.561 nan 8.310 nan 0.000 0.457 26 E N -0.115 120.189 120.200 0.174 0.000 2.106 26 E HA -0.165 4.185 4.350 -0.001 0.000 0.192 26 E C 1.815 178.432 176.600 0.029 0.000 0.984 26 E CA 0.903 57.362 56.400 0.098 0.000 0.806 26 E CB -0.175 29.584 29.700 0.099 0.000 0.750 26 E HN 0.521 nan 8.360 nan 0.000 0.458 27 F N -0.197 119.659 119.950 -0.157 0.000 2.126 27 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 27 F C 1.473 176.978 175.800 -0.492 0.000 1.096 27 F CA 1.703 59.456 58.000 -0.412 0.000 1.255 27 F CB -0.550 38.031 39.000 -0.698 0.000 0.997 27 F HN 0.102 nan 8.300 nan 0.000 0.479 28 W N 0.960 122.023 121.300 -0.395 0.000 2.418 28 W HA -0.071 4.589 4.660 -0.001 0.000 0.292 28 W C 2.680 179.018 176.519 -0.303 0.000 1.213 28 W CA 1.162 58.234 57.345 -0.456 0.000 1.283 28 W CB -0.423 28.850 29.460 -0.312 0.000 1.119 28 W HN -0.099 nan 8.180 nan 0.000 0.542 29 K N 0.874 121.290 120.400 0.026 0.000 2.032 29 K HA -0.211 4.108 4.320 -0.001 0.000 0.209 29 K C 1.787 178.352 176.600 -0.058 0.000 1.048 29 K CA 1.549 57.839 56.287 0.006 0.000 0.927 29 K CB -0.596 31.920 32.500 0.028 0.000 0.712 29 K HN 0.219 nan 8.250 nan 0.000 0.441 30 L N 0.619 121.767 121.223 -0.125 0.000 2.093 30 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 30 L C 2.516 179.279 176.870 -0.178 0.000 1.085 30 L CA 1.057 55.819 54.840 -0.131 0.000 0.755 30 L CB -0.286 41.696 42.059 -0.128 0.000 0.904 30 L HN 0.186 nan 8.230 nan 0.000 0.435 31 S N -0.055 115.426 115.700 -0.365 0.000 2.383 31 S HA -0.085 4.385 4.470 -0.001 0.000 0.227 31 S C 1.954 176.484 174.600 -0.117 0.000 1.026 31 S CA 1.024 58.997 58.200 -0.379 0.000 0.981 31 S CB -0.167 62.562 63.200 -0.787 0.000 0.818 31 S HN 0.289 nan 8.310 nan 0.000 0.472 32 L N 1.089 122.284 121.223 -0.047 0.000 2.141 32 L HA -0.087 4.253 4.340 -0.001 0.000 0.209 32 L C 2.492 179.369 176.870 0.012 0.000 1.094 32 L CA 1.122 55.968 54.840 0.010 0.000 0.763 32 L CB -0.473 41.597 42.059 0.018 0.000 0.908 32 L HN 0.337 nan 8.230 nan 0.000 0.437 33 E N -0.261 119.937 120.200 -0.004 0.000 2.077 33 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 33 E C 2.121 178.740 176.600 0.031 0.000 0.989 33 E CA 0.909 57.313 56.400 0.007 0.000 0.800 33 E CB 0.104 29.802 29.700 -0.004 0.000 0.746 33 E HN 0.363 nan 8.360 nan 0.000 0.452 34 E N 0.626 120.859 120.200 0.055 0.000 2.110 34 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 34 E C 2.162 178.860 176.600 0.162 0.000 0.988 34 E CA 0.494 56.966 56.400 0.119 0.000 0.804 34 E CB -0.243 29.596 29.700 0.231 0.000 0.745 34 E HN 0.171 nan 8.360 nan 0.000 0.458 35 L N 1.023 122.355 121.223 0.180 0.000 2.046 35 L HA -0.094 4.246 4.340 -0.001 0.000 0.208 35 L C 2.176 179.099 176.870 0.088 0.000 1.077 35 L CA 2.144 57.089 54.840 0.174 0.000 0.747 35 L CB -0.728 41.410 42.059 0.132 0.000 0.896 35 L HN 0.041 nan 8.230 nan 0.000 0.432 36 A N -0.788 122.063 122.820 0.052 0.000 2.019 36 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 36 A C 2.243 179.836 177.584 0.016 0.000 1.164 36 A CA 1.730 53.780 52.037 0.021 0.000 0.644 36 A CB -0.559 18.447 19.000 0.010 0.000 0.805 36 A HN 0.558 nan 8.150 nan 0.000 0.449 37 K N -0.475 119.938 120.400 0.023 0.000 2.362 37 K HA 0.050 4.369 4.320 -0.001 0.000 0.200 37 K C -0.235 176.368 176.600 0.004 0.000 1.046 37 K CA 0.400 56.692 56.287 0.009 0.000 0.952 37 K CB -0.036 32.468 32.500 0.006 0.000 0.753 37 K HN 0.313 nan 8.250 nan 0.000 0.466 38 V N 3.038 122.960 119.914 0.015 0.000 2.383 38 V HA 0.067 4.187 4.120 -0.001 0.000 0.275 38 V C 0.094 176.197 176.094 0.016 0.000 1.036 38 V CA -0.757 61.549 62.300 0.011 0.000 0.889 38 V CB 1.297 33.132 31.823 0.020 0.000 0.985 38 V HN 0.142 nan 8.190 nan 0.000 0.459 39 Q N 2.928 122.733 119.800 0.007 0.000 2.297 39 Q HA 0.282 4.622 4.340 -0.001 0.000 0.267 39 Q C 1.302 177.314 176.000 0.019 0.000 1.006 39 Q CA 0.380 56.186 55.803 0.004 0.000 0.896 39 Q CB 1.427 30.164 28.738 -0.000 0.000 1.186 39 Q HN 0.875 nan 8.270 nan 0.000 0.392 40 A N 3.938 126.763 122.820 0.008 0.000 1.892 40 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 40 A C 0.497 178.116 177.584 0.058 0.000 1.188 40 A CA 1.362 53.416 52.037 0.027 0.000 0.631 40 A CB -0.344 18.614 19.000 -0.071 0.000 0.822 40 A HN 0.944 nan 8.150 nan 0.000 0.447 41 E N -0.653 119.563 120.200 0.026 0.000 2.183 41 E HA -0.150 4.200 4.350 -0.001 0.000 0.196 41 E C -2.164 174.468 176.600 0.053 0.000 1.364 41 E CA 0.274 56.693 56.400 0.031 0.000 0.700 41 E CB -1.713 28.002 29.700 0.025 0.000 1.106 41 E HN 0.620 nan 8.360 nan 0.000 0.347 42 P HA 0.034 nan 4.420 nan 0.000 0.268 42 P C -0.422 176.915 177.300 0.062 0.000 1.205 42 P CA 0.498 63.653 63.100 0.092 0.000 0.771 42 P CB 0.734 32.505 31.700 0.118 0.000 0.858 43 D N 2.047 122.477 120.400 0.050 0.000 2.863 43 D HA 0.434 5.073 4.640 -0.001 0.000 0.245 43 D C -1.254 175.051 176.300 0.009 0.000 1.211 43 D CA -0.505 53.506 54.000 0.018 0.000 0.888 43 D CB 0.822 41.635 40.800 0.021 0.000 1.483 43 D HN 0.147 nan 8.370 nan 0.000 0.533 44 L N 3.364 124.569 121.223 -0.030 0.000 2.313 44 L HA 0.487 4.827 4.340 -0.001 0.000 0.283 44 L C -0.443 176.479 176.870 0.087 0.000 1.013 44 L CA -0.777 54.050 54.840 -0.021 0.000 0.816 44 L CB 1.725 43.629 42.059 -0.257 0.000 1.236 44 L HN 0.370 nan 8.230 nan 0.000 0.419 45 Q N 4.194 124.117 119.800 0.206 0.000 2.327 45 Q HA 0.406 4.745 4.340 -0.001 0.000 0.270 45 Q C -2.456 173.750 176.000 0.343 0.000 1.022 45 Q CA -1.970 53.969 55.803 0.227 0.000 0.773 45 Q CB 2.389 31.221 28.738 0.156 0.000 1.251 45 Q HN 0.262 nan 8.270 nan 0.000 0.457 46 P HA 0.078 nan 4.420 nan 0.000 0.268 46 P C -0.597 176.757 177.300 0.090 0.000 1.205 46 P CA -0.074 63.122 63.100 0.160 0.000 0.771 46 P CB 0.697 32.468 31.700 0.118 0.000 0.858 47 V N 2.990 122.901 119.914 -0.006 0.000 2.588 47 V HA 0.203 4.322 4.120 -0.001 0.000 0.304 47 V C -0.057 176.033 176.094 -0.006 0.000 1.042 47 V CA -0.578 61.754 62.300 0.053 0.000 0.877 47 V CB 1.960 33.862 31.823 0.131 0.000 0.996 47 V HN 0.470 nan 8.190 nan 0.000 0.425 48 D N 3.268 123.678 120.400 0.016 0.000 2.338 48 D HA 0.167 4.807 4.640 -0.001 0.000 0.255 48 D C -1.194 175.120 176.300 0.022 0.000 1.237 48 D CA 0.338 54.340 54.000 0.005 0.000 0.883 48 D CB 0.486 41.283 40.800 -0.004 0.000 1.087 48 D HN 0.503 nan 8.370 nan 0.000 0.485 49 Y N 4.565 124.801 120.300 -0.106 0.000 2.391 49 Y HA 0.358 4.908 4.550 -0.000 0.000 0.341 49 Y C -1.914 173.940 175.900 -0.077 0.000 0.965 49 Y CA -2.081 55.952 58.100 -0.112 0.000 1.067 49 Y CB 2.057 40.425 38.460 -0.153 0.000 1.199 49 Y HN 0.258 nan 8.280 nan 0.000 0.450 50 P HA 0.290 nan 4.420 nan 0.000 0.231 50 P C -1.274 175.946 177.300 -0.134 0.000 1.756 50 P CA 0.464 63.380 63.100 -0.307 0.000 0.990 50 P CB -0.348 31.129 31.700 -0.372 0.000 1.973 51 A N 1.226 124.105 122.820 0.099 0.000 2.547 51 A HA 0.521 4.841 4.320 -0.001 0.000 0.297 51 A C -0.980 176.653 177.584 0.083 0.000 1.056 51 A CA -0.736 51.389 52.037 0.147 0.000 0.688 51 A CB 1.391 20.582 19.000 0.317 0.000 1.282 51 A HN 0.091 nan 8.150 nan 0.000 0.400 52 D N 0.218 120.640 120.400 0.037 0.000 2.294 52 D HA 0.529 5.169 4.640 -0.001 0.000 0.250 52 D C 1.188 177.489 176.300 0.001 0.000 1.058 52 D CA 1.193 55.200 54.000 0.011 0.000 0.950 52 D CB 1.512 42.311 40.800 -0.001 0.000 1.158 52 D HN 1.538 nan 8.370 nan 0.000 0.453 53 G N -0.358 108.434 108.800 -0.013 0.000 2.176 53 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.253 53 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.253 53 G C 0.141 175.013 174.900 -0.046 0.000 0.979 53 G CA 0.549 45.633 45.100 -0.027 0.000 0.641 53 G HN 0.665 nan 8.290 nan 0.000 0.530 54 V N -3.674 116.211 119.914 -0.049 0.000 2.925 54 V HA 0.866 4.986 4.120 -0.001 0.000 0.311 54 V C -0.473 175.559 176.094 -0.104 0.000 1.104 54 V CA -1.815 60.432 62.300 -0.088 0.000 0.954 54 V CB 2.146 33.899 31.823 -0.116 0.000 1.022 54 V HN 0.140 nan 8.190 nan 0.000 0.427 55 K N 2.025 122.343 120.400 -0.138 0.000 2.244 55 K HA 0.777 5.097 4.320 -0.001 0.000 0.260 55 K C -1.362 175.017 176.600 -0.369 0.000 0.951 55 K CA -0.587 55.561 56.287 -0.231 0.000 0.826 55 K CB 2.453 34.878 32.500 -0.125 0.000 1.108 55 K HN 0.646 nan 8.250 nan 0.000 0.433 56 V N 3.901 123.513 119.914 -0.503 0.000 2.555 56 V HA 0.503 4.623 4.120 -0.001 0.000 0.302 56 V C -1.127 174.677 176.094 -0.483 0.000 1.038 56 V CA -0.848 61.228 62.300 -0.374 0.000 0.887 56 V CB 1.032 32.688 31.823 -0.280 0.000 0.991 56 V HN 0.621 nan 8.190 nan 0.000 0.434 57 Y N 1.916 122.333 120.300 0.194 0.000 2.581 57 Y HA 0.708 5.258 4.550 -0.000 0.000 0.345 57 Y C -0.090 176.074 175.900 0.440 0.000 1.036 57 Y CA -1.134 57.133 58.100 0.280 0.000 1.042 57 Y CB 1.793 40.404 38.460 0.251 0.000 1.289 57 Y HN 0.496 nan 8.280 nan 0.000 0.471 58 R N 2.109 122.916 120.500 0.510 0.000 2.198 58 R HA 0.489 4.828 4.340 -0.001 0.000 0.339 58 R C -1.762 174.676 176.300 0.229 0.000 1.020 58 R CA -0.550 55.722 56.100 0.286 0.000 0.864 58 R CB 0.118 30.483 30.300 0.109 0.000 1.105 58 R HN 0.632 nan 8.270 nan 0.000 0.463 59 L N 3.591 124.958 121.223 0.240 0.000 2.275 59 L HA 0.569 4.909 4.340 -0.001 0.000 0.288 59 L C -0.964 175.947 176.870 0.069 0.000 1.046 59 L CA 0.498 55.407 54.840 0.115 0.000 0.805 59 L CB 1.861 43.891 42.059 -0.050 0.000 1.193 59 L HN 0.662 nan 8.230 nan 0.000 0.426 60 T N 5.514 120.088 114.554 0.033 0.000 2.886 60 T HA 0.651 5.001 4.350 -0.001 0.000 0.292 60 T C -1.342 173.383 174.700 0.040 0.000 1.012 60 T CA -0.175 61.910 62.100 -0.024 0.000 0.982 60 T CB 1.114 69.961 68.868 -0.035 0.000 1.018 60 T HN 0.547 nan 8.240 nan 0.000 0.451 61 Y N -0.209 120.068 120.300 -0.038 0.000 2.644 61 Y HA 0.782 5.332 4.550 -0.000 0.000 0.338 61 Y C -0.923 174.966 175.900 -0.019 0.000 1.119 61 Y CA -1.525 56.548 58.100 -0.045 0.000 1.060 61 Y CB 1.070 39.476 38.460 -0.091 0.000 1.294 61 Y HN 0.133 nan 8.280 nan 0.000 0.472 62 K N 1.304 121.820 120.400 0.192 0.000 2.110 62 K HA 0.655 4.974 4.320 -0.001 0.000 0.263 62 K C -0.726 176.005 176.600 0.218 0.000 0.975 62 K CA -0.413 55.938 56.287 0.107 0.000 0.895 62 K CB 1.865 34.401 32.500 0.060 0.000 1.060 62 K HN 0.868 nan 8.250 nan 0.000 0.448 63 S N 0.876 116.658 115.700 0.135 0.000 2.819 63 S HA 0.407 4.876 4.470 -0.001 0.000 0.299 63 S C -1.155 173.533 174.600 0.147 0.000 1.192 63 S CA -0.796 57.521 58.200 0.195 0.000 0.847 63 S CB 0.231 63.581 63.200 0.250 0.000 1.224 63 S HN 0.433 nan 8.310 nan 0.000 0.537 64 F N 2.334 122.313 119.950 0.049 0.000 2.568 64 F HA 0.334 4.861 4.527 -0.001 0.000 0.394 64 F C 1.487 177.289 175.800 0.003 0.000 1.032 64 F CA 1.838 59.850 58.000 0.021 0.000 1.242 64 F CB -0.163 38.851 39.000 0.023 0.000 0.966 64 F HN 0.956 nan 8.300 nan 0.000 0.560 65 G N 4.836 113.158 108.800 -0.796 0.000 2.160 65 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.251 65 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.251 65 G C 0.401 175.142 174.900 -0.265 0.000 1.008 65 G CA 0.235 44.949 45.100 -0.644 0.000 0.724 65 G HN 1.212 nan 8.290 nan 0.000 0.514 66 N N -2.236 116.364 118.700 -0.167 0.000 2.747 66 N HA -0.189 4.551 4.740 -0.001 0.000 0.249 66 N C 0.684 176.157 175.510 -0.061 0.000 1.107 66 N CA 1.513 54.512 53.050 -0.084 0.000 0.707 66 N CB -1.497 36.941 38.487 -0.083 0.000 1.054 66 N HN 1.919 nan 8.380 nan 0.000 0.555 67 A N 0.639 123.430 122.820 -0.050 0.000 2.409 67 A HA 0.304 4.624 4.320 -0.001 0.000 0.262 67 A C 0.901 178.448 177.584 -0.061 0.000 1.113 67 A CA -0.341 51.671 52.037 -0.041 0.000 0.790 67 A CB 0.426 19.418 19.000 -0.013 0.000 1.046 67 A HN 0.319 nan 8.150 nan 0.000 0.496 68 R N 3.561 124.015 120.500 -0.077 0.000 2.242 68 R HA 0.329 4.668 4.340 -0.001 0.000 0.334 68 R C -0.953 175.243 176.300 -0.174 0.000 1.071 68 R CA -0.243 55.787 56.100 -0.117 0.000 0.922 68 R CB 0.006 30.257 30.300 -0.083 0.000 1.023 68 R HN 0.577 nan 8.270 nan 0.000 0.458 69 I N 3.104 123.475 120.570 -0.332 0.000 2.493 69 I HA 0.408 4.578 4.170 -0.001 0.000 0.298 69 I C 0.502 176.366 176.117 -0.421 0.000 0.998 69 I CA -0.489 60.565 61.300 -0.410 0.000 1.137 69 I CB 1.550 39.184 38.000 -0.611 0.000 1.310 69 I HN 0.640 nan 8.210 nan 0.000 0.445 70 T N 2.453 116.904 114.554 -0.172 0.000 2.787 70 T HA 0.885 5.235 4.350 -0.001 0.000 0.297 70 T C -0.749 173.987 174.700 0.060 0.000 1.221 70 T CA -0.211 61.865 62.100 -0.039 0.000 1.006 70 T CB 2.097 70.893 68.868 -0.121 0.000 1.328 70 T HN 1.128 nan 8.240 nan 0.000 0.509 71 G N 0.069 108.908 108.800 0.065 0.000 2.328 71 G HA2 0.357 4.317 3.960 -0.001 0.000 0.299 71 G HA3 0.357 4.317 3.960 -0.001 0.000 0.299 71 G C -2.099 172.835 174.900 0.057 0.000 1.435 71 G CA -0.939 44.104 45.100 -0.095 0.000 0.865 71 G HN 0.726 nan 8.290 nan 0.000 0.601 72 W N -0.185 121.243 121.300 0.214 0.000 2.238 72 W HA 0.560 5.220 4.660 -0.001 0.000 0.321 72 W C -0.353 176.436 176.519 0.450 0.000 1.293 72 W CA -0.380 57.121 57.345 0.259 0.000 1.204 72 W CB 0.898 30.419 29.460 0.103 0.000 1.167 72 W HN 0.489 nan 8.180 nan 0.000 0.553 73 Y N 3.103 123.747 120.300 0.574 0.000 2.326 73 Y HA 0.649 5.199 4.550 -0.001 0.000 0.331 73 Y C -0.680 175.445 175.900 0.375 0.000 0.962 73 Y CA -1.960 56.431 58.100 0.485 0.000 1.167 73 Y CB 0.638 39.353 38.460 0.426 0.000 1.148 73 Y HN 0.460 nan 8.280 nan 0.000 0.463 74 A N 5.774 128.577 122.820 -0.028 0.000 2.331 74 A HA 0.829 5.148 4.320 -0.001 0.000 0.320 74 A C -1.677 175.730 177.584 -0.295 0.000 1.138 74 A CA -0.617 51.329 52.037 -0.153 0.000 0.790 74 A CB 0.944 19.895 19.000 -0.082 0.000 1.206 74 A HN 0.520 nan 8.150 nan 0.000 0.470 75 V N 3.405 123.160 119.914 -0.265 0.000 2.656 75 V HA 0.414 4.534 4.120 -0.001 0.000 0.307 75 V C -2.565 173.406 176.094 -0.205 0.000 1.051 75 V CA -2.059 60.090 62.300 -0.252 0.000 0.893 75 V CB 1.882 33.601 31.823 -0.174 0.000 0.999 75 V HN 0.771 nan 8.190 nan 0.000 0.426 76 P HA 0.038 nan 4.420 nan 0.000 0.264 76 P C -0.202 176.976 177.300 -0.203 0.000 1.193 76 P CA 0.142 63.057 63.100 -0.309 0.000 0.763 76 P CB 0.360 31.734 31.700 -0.543 0.000 0.810 77 D N 3.424 123.765 120.400 -0.098 0.000 3.008 77 D HA -0.002 4.638 4.640 -0.001 0.000 0.242 77 D C 0.193 176.496 176.300 0.004 0.000 1.222 77 D CA 0.099 54.081 54.000 -0.030 0.000 0.883 77 D CB -0.393 40.391 40.800 -0.026 0.000 1.110 77 D HN 0.272 nan 8.370 nan 0.000 0.455 78 K N -0.753 119.668 120.400 0.035 0.000 2.409 78 K HA 0.361 4.681 4.320 -0.001 0.000 0.252 78 K C -0.343 176.385 176.600 0.212 0.000 1.036 78 K CA -0.943 55.405 56.287 0.102 0.000 0.871 78 K CB 0.957 33.512 32.500 0.092 0.000 1.374 78 K HN 0.061 nan 8.250 nan 0.000 0.459 79 E N 0.608 120.890 120.200 0.138 0.000 2.316 79 E HA 0.286 4.635 4.350 -0.001 0.000 0.275 79 E C 0.153 176.725 176.600 -0.045 0.000 1.029 79 E CA -0.737 55.706 56.400 0.072 0.000 0.871 79 E CB 0.838 30.549 29.700 0.020 0.000 1.022 79 E HN 0.682 nan 8.360 nan 0.000 0.418 80 G N 3.603 112.208 108.800 -0.325 0.000 2.485 80 G HA2 0.288 4.247 3.960 -0.001 0.000 0.260 80 G HA3 0.288 4.247 3.960 -0.001 0.000 0.260 80 G C -2.075 172.624 174.900 -0.335 0.000 1.459 80 G CA -0.973 43.630 45.100 -0.829 0.000 1.060 80 G HN 0.578 nan 8.290 nan 0.000 0.546 81 P HA 0.300 nan 4.420 nan 0.000 0.277 81 P C -0.728 176.339 177.300 -0.388 0.000 1.240 81 P CA -0.203 62.702 63.100 -0.325 0.000 0.798 81 P CB 0.758 32.386 31.700 -0.121 0.000 0.979 82 H N 0.547 119.640 119.070 0.038 0.000 2.533 82 H HA 0.380 4.936 4.556 -0.000 0.000 0.343 82 H C -2.170 173.184 175.328 0.044 0.000 1.160 82 H CA -2.163 53.901 56.048 0.027 0.000 1.218 82 H CB 0.633 30.415 29.762 0.033 0.000 1.566 82 H HN 0.299 nan 8.280 nan 0.000 0.522 83 P HA 0.298 nan 4.420 nan 0.000 0.272 83 P C -0.878 176.556 177.300 0.223 0.000 1.230 83 P CA -0.324 62.870 63.100 0.156 0.000 0.788 83 P CB 0.871 32.660 31.700 0.148 0.000 0.949 84 A N 1.650 124.571 122.820 0.169 0.000 2.515 84 A HA 0.834 5.154 4.320 -0.001 0.000 0.296 84 A C -1.104 176.424 177.584 -0.095 0.000 1.094 84 A CA -0.735 51.371 52.037 0.116 0.000 0.718 84 A CB 1.156 20.228 19.000 0.119 0.000 1.307 84 A HN 0.437 nan 8.150 nan 0.000 0.408 85 I N 0.691 121.151 120.570 -0.183 0.000 2.619 85 I HA 0.406 4.576 4.170 -0.001 0.000 0.292 85 I C -1.088 174.848 176.117 -0.301 0.000 1.100 85 I CA -0.922 60.105 61.300 -0.454 0.000 1.043 85 I CB 2.368 39.808 38.000 -0.933 0.000 1.239 85 I HN 0.331 nan 8.210 nan 0.000 0.420 86 V N 5.920 125.634 119.914 -0.334 0.000 2.370 86 V HA 0.402 4.522 4.120 -0.001 0.000 0.283 86 V C 0.021 175.718 176.094 -0.662 0.000 1.023 86 V CA -0.617 61.450 62.300 -0.389 0.000 0.857 86 V CB 1.551 33.179 31.823 -0.324 0.000 0.985 86 V HN 0.560 nan 8.190 nan 0.000 0.443 87 K N 4.584 124.602 120.400 -0.636 0.000 2.244 87 K HA 0.502 4.821 4.320 -0.001 0.000 0.260 87 K C -1.884 174.416 176.600 -0.499 0.000 0.951 87 K CA -0.482 55.504 56.287 -0.502 0.000 0.826 87 K CB 1.591 33.919 32.500 -0.288 0.000 1.108 87 K HN 0.558 nan 8.250 nan 0.000 0.433 88 Y N 2.072 122.350 120.300 -0.037 0.000 2.468 88 Y HA 0.280 4.829 4.550 -0.001 0.000 0.342 88 Y C 0.450 176.364 175.900 0.023 0.000 1.021 88 Y CA -0.785 57.283 58.100 -0.052 0.000 1.079 88 Y CB 1.218 39.636 38.460 -0.071 0.000 1.226 88 Y HN 0.681 nan 8.280 nan 0.000 0.460 89 H N -0.926 118.258 119.070 0.190 0.000 2.595 89 H HA 0.769 5.325 4.556 -0.001 0.000 0.346 89 H C 0.315 175.747 175.328 0.173 0.000 1.181 89 H CA -1.231 54.909 56.048 0.154 0.000 1.242 89 H CB 0.726 30.555 29.762 0.112 0.000 1.652 89 H HN 0.835 nan 8.280 nan 0.000 0.548 90 G N -0.370 108.664 108.800 0.391 0.000 2.614 90 G HA2 0.038 3.997 3.960 -0.001 0.000 0.239 90 G HA3 0.038 3.997 3.960 -0.001 0.000 0.239 90 G C -0.951 174.185 174.900 0.393 0.000 1.240 90 G CA -0.573 44.734 45.100 0.345 0.000 0.842 90 G HN 0.745 nan 8.290 nan 0.000 0.584 91 Y N 1.189 121.593 120.300 0.173 0.000 2.650 91 Y HA -0.026 4.524 4.550 -0.001 0.000 0.331 91 Y C 1.356 177.359 175.900 0.172 0.000 1.165 91 Y CA 0.999 59.190 58.100 0.152 0.000 1.473 91 Y CB 0.213 38.724 38.460 0.085 0.000 1.224 91 Y HN 0.841 nan 8.280 nan 0.000 0.533 92 N N 2.878 121.476 118.700 -0.171 0.000 2.693 92 N HA -0.269 4.471 4.740 -0.001 0.000 0.249 92 N C -0.442 175.091 175.510 0.039 0.000 1.119 92 N CA 1.239 54.253 53.050 -0.060 0.000 0.717 92 N CB -1.120 37.418 38.487 0.085 0.000 1.071 92 N HN 0.736 nan 8.380 nan 0.000 0.555 93 A N -1.465 121.418 122.820 0.105 0.000 2.589 93 A HA 0.420 4.740 4.320 -0.001 0.000 0.283 93 A C 0.463 178.146 177.584 0.165 0.000 1.187 93 A CA 0.354 52.515 52.037 0.207 0.000 0.957 93 A CB 0.429 19.602 19.000 0.289 0.000 1.175 93 A HN 0.347 nan 8.150 nan 0.000 0.532 94 S N 0.118 115.727 115.700 -0.151 0.000 2.457 94 S HA 0.616 5.086 4.470 -0.001 0.000 0.289 94 S C -1.334 173.172 174.600 -0.156 0.000 1.163 94 S CA -0.207 57.852 58.200 -0.235 0.000 1.078 94 S CB 0.111 62.821 63.200 -0.817 0.000 0.987 94 S HN 0.279 nan 8.310 nan 0.000 0.482 95 Y N 3.112 123.387 120.300 -0.043 0.000 2.478 95 Y HA 0.294 4.844 4.550 -0.001 0.000 0.329 95 Y C 0.654 176.586 175.900 0.053 0.000 0.967 95 Y CA -1.001 57.108 58.100 0.015 0.000 1.255 95 Y CB 0.689 39.172 38.460 0.039 0.000 1.103 95 Y HN 0.727 nan 8.280 nan 0.000 0.497 96 D N 3.004 123.491 120.400 0.145 0.000 2.792 96 D HA -0.222 4.418 4.640 -0.001 0.000 0.231 96 D C 1.355 177.855 176.300 0.333 0.000 1.160 96 D CA 1.786 55.910 54.000 0.206 0.000 0.697 96 D CB -0.751 40.185 40.800 0.227 0.000 1.070 96 D HN 1.118 nan 8.370 nan 0.000 0.426 97 G N 0.177 109.096 108.800 0.198 0.000 2.148 97 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.254 97 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.254 97 G C 0.343 175.434 174.900 0.317 0.000 0.981 97 G CA 0.691 45.927 45.100 0.228 0.000 0.670 97 G HN 0.387 nan 8.290 nan 0.000 0.528 98 E N -2.069 118.259 120.200 0.214 0.000 2.389 98 E HA -0.242 4.108 4.350 -0.001 0.000 0.243 98 E C 1.439 178.079 176.600 0.068 0.000 1.154 98 E CA 0.924 57.412 56.400 0.146 0.000 0.723 98 E CB -1.751 28.044 29.700 0.159 0.000 1.261 98 E HN 0.902 nan 8.360 nan 0.000 0.390 99 I N 0.113 120.595 120.570 -0.145 0.000 2.194 99 I HA -0.371 3.799 4.170 -0.001 0.000 0.246 99 I C 1.966 177.835 176.117 -0.412 0.000 1.093 99 I CA 1.629 62.590 61.300 -0.565 0.000 1.355 99 I CB 0.012 37.283 38.000 -1.213 0.000 1.046 99 I HN 0.401 nan 8.210 nan 0.000 0.413 100 H N 0.181 119.224 119.070 -0.044 0.000 2.389 100 H HA -0.203 4.353 4.556 -0.001 0.000 0.299 100 H C 2.021 177.336 175.328 -0.022 0.000 1.081 100 H CA 1.756 57.805 56.048 0.003 0.000 1.345 100 H CB -0.453 29.339 29.762 0.051 0.000 1.393 100 H HN 0.591 nan 8.280 nan 0.000 0.520 101 E N 0.560 120.822 120.200 0.104 0.000 2.072 101 E HA -0.169 4.180 4.350 -0.001 0.000 0.191 101 E C 1.973 178.664 176.600 0.152 0.000 0.985 101 E CA 0.824 57.275 56.400 0.085 0.000 0.801 101 E CB 0.033 29.813 29.700 0.133 0.000 0.750 101 E HN 0.086 nan 8.360 nan 0.000 0.452 102 M N 0.486 120.184 119.600 0.164 0.000 2.117 102 M HA -0.114 4.366 4.480 -0.001 0.000 0.262 102 M C 2.166 178.529 176.300 0.106 0.000 1.065 102 M CA 1.009 56.435 55.300 0.210 0.000 1.114 102 M CB -0.209 32.496 32.600 0.175 0.000 1.361 102 M HN 0.075 nan 8.290 nan 0.000 0.408 103 V N 0.570 120.434 119.914 -0.084 0.000 2.343 103 V HA -0.294 3.826 4.120 -0.001 0.000 0.247 103 V C 2.125 178.207 176.094 -0.020 0.000 1.051 103 V CA 1.762 63.953 62.300 -0.180 0.000 1.036 103 V CB -0.912 30.616 31.823 -0.492 0.000 0.654 103 V HN 0.461 nan 8.190 nan 0.000 0.451 104 N N -0.888 117.820 118.700 0.013 0.000 2.120 104 N HA -0.187 4.552 4.740 -0.001 0.000 0.188 104 N C 1.561 177.133 175.510 0.104 0.000 1.024 104 N CA 1.594 54.662 53.050 0.031 0.000 0.852 104 N CB -0.435 38.015 38.487 -0.063 0.000 1.003 104 N HN 0.625 nan 8.380 nan 0.000 0.424 105 W N 1.563 122.912 121.300 0.082 0.000 2.338 105 W HA -0.113 4.546 4.660 -0.000 0.000 0.304 105 W C 2.496 179.134 176.519 0.198 0.000 1.212 105 W CA 1.364 58.779 57.345 0.116 0.000 1.264 105 W CB -0.321 29.164 29.460 0.042 0.000 1.142 105 W HN 0.062 nan 8.180 nan 0.000 0.512 106 A N -0.186 122.822 122.820 0.313 0.000 1.930 106 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 106 A C 1.889 179.524 177.584 0.084 0.000 1.175 106 A CA 1.280 53.401 52.037 0.140 0.000 0.627 106 A CB -0.955 18.047 19.000 0.004 0.000 0.815 106 A HN 0.309 nan 8.150 nan 0.000 0.443 107 L N -1.303 119.978 121.223 0.096 0.000 2.201 107 L HA -0.143 4.197 4.340 -0.001 0.000 0.212 107 L C 2.169 179.058 176.870 0.032 0.000 1.105 107 L CA 0.870 55.731 54.840 0.036 0.000 0.775 107 L CB -0.576 41.495 42.059 0.021 0.000 0.913 107 L HN 0.509 nan 8.230 nan 0.000 0.440 108 H N -0.372 118.738 119.070 0.067 0.000 2.555 108 H HA 0.029 4.584 4.556 -0.001 0.000 0.269 108 H C 1.527 176.829 175.328 -0.042 0.000 0.988 108 H CA 0.812 56.919 56.048 0.099 0.000 1.178 108 H CB 0.563 30.490 29.762 0.275 0.000 1.373 108 H HN 0.500 nan 8.280 nan 0.000 0.588 109 G N 0.107 108.903 108.800 -0.006 0.000 2.168 109 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.197 109 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.197 109 G C -0.666 174.041 174.900 -0.322 0.000 0.997 109 G CA -0.506 44.456 45.100 -0.230 0.000 0.658 109 G HN 0.278 nan 8.290 nan 0.000 0.513 110 Y N 0.968 121.335 120.300 0.111 0.000 2.335 110 Y HA 0.677 5.226 4.550 -0.001 0.000 0.338 110 Y C 0.709 176.629 175.900 0.034 0.000 0.977 110 Y CA -0.530 57.614 58.100 0.073 0.000 1.114 110 Y CB 1.824 40.320 38.460 0.060 0.000 1.182 110 Y HN 0.421 nan 8.280 nan 0.000 0.463 111 A N 3.030 125.954 122.820 0.174 0.000 2.476 111 A HA 0.456 4.776 4.320 -0.001 0.000 0.275 111 A C -0.103 177.622 177.584 0.235 0.000 1.133 111 A CA 0.082 52.203 52.037 0.140 0.000 0.797 111 A CB -0.473 18.690 19.000 0.272 0.000 1.081 111 A HN 0.703 nan 8.150 nan 0.000 0.510 112 T N 3.124 117.796 114.554 0.197 0.000 2.841 112 T HA 0.502 4.851 4.350 -0.001 0.000 0.285 112 T C -1.043 173.925 174.700 0.448 0.000 0.991 112 T CA -0.153 62.077 62.100 0.216 0.000 0.966 112 T CB 0.756 69.688 68.868 0.107 0.000 0.962 112 T HN 0.474 nan 8.240 nan 0.000 0.438 113 F N 2.508 122.588 119.950 0.217 0.000 2.444 113 F HA 0.673 5.200 4.527 -0.000 0.000 0.342 113 F C 0.297 176.132 175.800 0.058 0.000 1.121 113 F CA -1.283 56.852 58.000 0.225 0.000 0.997 113 F CB 1.226 40.298 39.000 0.120 0.000 1.130 113 F HN 0.622 nan 8.300 nan 0.000 0.454 114 G N 7.663 116.209 108.800 -0.424 0.000 2.741 114 G HA2 0.295 4.255 3.960 -0.001 0.000 0.336 114 G HA3 0.295 4.255 3.960 -0.001 0.000 0.336 114 G C -0.376 174.044 174.900 -0.800 0.000 1.022 114 G CA -0.715 44.119 45.100 -0.443 0.000 1.193 114 G HN 0.776 nan 8.290 nan 0.000 0.455 115 M N 3.350 122.382 119.600 -0.947 0.000 2.246 115 M HA 0.237 4.716 4.480 -0.001 0.000 0.350 115 M C -0.578 175.644 176.300 -0.130 0.000 1.406 115 M CA 0.116 55.037 55.300 -0.633 0.000 1.089 115 M CB 0.290 32.847 32.600 -0.071 0.000 1.782 115 M HN 0.176 nan 8.290 nan 0.000 0.457 116 L N 6.173 127.356 121.223 -0.067 0.000 2.292 116 L HA 0.371 4.711 4.340 -0.001 0.000 0.284 116 L C -0.442 176.478 176.870 0.084 0.000 1.065 116 L CA -0.998 53.906 54.840 0.107 0.000 0.806 116 L CB 1.271 43.317 42.059 -0.023 0.000 1.175 116 L HN 0.444 nan 8.230 nan 0.000 0.431 117 V N 3.748 123.759 119.914 0.163 0.000 2.508 117 V HA 0.107 4.226 4.120 -0.001 0.000 0.281 117 V C 0.552 176.586 176.094 -0.100 0.000 1.041 117 V CA -0.664 61.594 62.300 -0.070 0.000 1.016 117 V CB 0.761 32.449 31.823 -0.225 0.000 0.984 117 V HN 0.806 nan 8.190 nan 0.000 0.478 118 R N 4.026 124.453 120.500 -0.122 0.000 2.494 118 R HA 0.300 4.639 4.340 -0.001 0.000 0.291 118 R C 1.128 177.382 176.300 -0.076 0.000 0.953 118 R CA 0.545 56.589 56.100 -0.093 0.000 1.098 118 R CB -0.467 29.777 30.300 -0.094 0.000 0.911 118 R HN 1.112 nan 8.270 nan 0.000 0.407 119 G N 1.961 110.751 108.800 -0.016 0.000 2.267 119 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.257 119 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.257 119 G C 0.850 175.753 174.900 0.005 0.000 0.998 119 G CA 0.629 45.778 45.100 0.082 0.000 0.620 119 G HN 0.683 nan 8.290 nan 0.000 0.529 120 Q N -1.123 118.494 119.800 -0.306 0.000 2.200 120 Q HA 0.267 4.607 4.340 -0.001 0.000 0.197 120 Q C 1.127 177.051 176.000 -0.126 0.000 0.953 120 Q CA 1.409 56.966 55.803 -0.410 0.000 0.851 120 Q CB 0.341 28.694 28.738 -0.642 0.000 0.938 120 Q HN 0.491 nan 8.270 nan 0.000 0.488 121 Q N -1.007 118.738 119.800 -0.092 0.000 2.296 121 Q HA 0.241 4.581 4.340 -0.001 0.000 0.254 121 Q C -0.583 175.376 176.000 -0.068 0.000 0.936 121 Q CA 0.196 55.947 55.803 -0.087 0.000 0.834 121 Q CB 1.305 29.941 28.738 -0.169 0.000 1.340 121 Q HN 0.191 nan 8.270 nan 0.000 0.428 122 S N 1.134 116.796 115.700 -0.064 0.000 1.706 122 S HA -0.241 4.229 4.470 -0.001 0.000 0.229 122 S C 0.351 174.908 174.600 -0.071 0.000 0.861 122 S CA 1.892 60.046 58.200 -0.077 0.000 1.488 122 S CB -1.471 61.652 63.200 -0.129 0.000 1.943 122 S HN 0.741 nan 8.310 nan 0.000 0.533 123 S N 2.187 117.844 115.700 -0.071 0.000 2.576 123 S HA 0.311 4.781 4.470 -0.001 0.000 0.276 123 S C 0.057 174.626 174.600 -0.052 0.000 1.339 123 S CA -0.301 57.853 58.200 -0.076 0.000 1.039 123 S CB 1.100 64.252 63.200 -0.080 0.000 0.902 123 S HN 0.505 nan 8.310 nan 0.000 0.516 124 E N 1.347 121.515 120.200 -0.054 0.000 2.289 124 E HA 0.081 4.431 4.350 -0.001 0.000 0.278 124 E C -1.178 175.412 176.600 -0.015 0.000 1.032 124 E CA -0.480 55.903 56.400 -0.028 0.000 0.854 124 E CB 0.621 30.299 29.700 -0.036 0.000 1.046 124 E HN 0.432 nan 8.360 nan 0.000 0.409 125 D N 3.443 123.854 120.400 0.019 0.000 2.454 125 D HA 0.066 4.705 4.640 -0.001 0.000 0.225 125 D C 0.642 176.963 176.300 0.035 0.000 1.081 125 D CA -0.409 53.614 54.000 0.040 0.000 0.864 125 D CB 1.186 42.054 40.800 0.112 0.000 1.040 125 D HN 0.477 nan 8.370 nan 0.000 0.517 126 T N -0.265 114.295 114.554 0.009 0.000 3.088 126 T HA 0.013 4.363 4.350 -0.001 0.000 0.259 126 T C 0.999 175.698 174.700 -0.002 0.000 1.122 126 T CA -0.123 61.971 62.100 -0.010 0.000 1.095 126 T CB -0.308 68.530 68.868 -0.050 0.000 0.930 126 T HN 0.304 nan 8.240 nan 0.000 0.508 127 S N 2.559 118.279 115.700 0.032 0.000 2.531 127 S HA 0.430 4.900 4.470 -0.001 0.000 0.279 127 S C 0.505 175.131 174.600 0.043 0.000 1.305 127 S CA -1.139 57.092 58.200 0.051 0.000 1.058 127 S CB -0.143 63.116 63.200 0.098 0.000 0.899 127 S HN 0.595 nan 8.310 nan 0.000 0.493 128 I N 0.748 121.334 120.570 0.027 0.000 3.276 128 I HA 0.479 4.648 4.170 -0.001 0.000 0.306 128 I C -0.081 176.040 176.117 0.007 0.000 1.060 128 I CA -0.858 60.452 61.300 0.017 0.000 1.133 128 I CB 0.646 38.650 38.000 0.008 0.000 1.473 128 I HN 0.534 nan 8.210 nan 0.000 0.649 129 S N 2.704 118.405 115.700 0.001 0.000 2.543 129 S HA 0.325 4.795 4.470 -0.001 0.000 0.299 129 S C -1.697 172.860 174.600 -0.071 0.000 1.125 129 S CA -0.848 57.340 58.200 -0.020 0.000 1.098 129 S CB 0.495 63.729 63.200 0.056 0.000 1.063 129 S HN 0.605 nan 8.310 nan 0.000 0.493 130 P HA -0.049 nan 4.420 nan 0.000 0.221 130 P C 0.468 177.774 177.300 0.009 0.000 1.150 130 P CA 1.230 64.291 63.100 -0.066 0.000 0.800 130 P CB 0.005 31.688 31.700 -0.029 0.000 0.787 131 H N -4.294 114.846 119.070 0.115 0.000 3.480 131 H HA 0.515 5.070 4.556 -0.001 0.000 0.257 131 H C 0.573 175.988 175.328 0.145 0.000 1.196 131 H CA -0.455 55.668 56.048 0.125 0.000 1.100 131 H CB -0.382 29.471 29.762 0.152 0.000 1.683 131 H HN 0.142 nan 8.280 nan 0.000 0.702 132 G N 0.856 109.783 108.800 0.212 0.000 2.764 132 G HA2 0.146 4.106 3.960 -0.001 0.000 0.686 132 G HA3 0.146 4.106 3.960 -0.001 0.000 0.686 132 G C -0.802 174.354 174.900 0.427 0.000 1.258 132 G CA -0.230 44.979 45.100 0.182 0.000 0.846 132 G HN 1.155 nan 8.290 nan 0.000 0.596 133 H N -0.691 118.528 119.070 0.248 0.000 3.008 133 H HA 0.905 5.461 4.556 -0.001 0.000 0.354 133 H C 0.310 175.763 175.328 0.209 0.000 1.252 133 H CA -0.249 55.978 56.048 0.298 0.000 1.117 133 H CB 0.793 30.590 29.762 0.059 0.000 1.857 133 H HN 1.705 nan 8.280 nan 0.000 0.547 134 A N 1.301 124.385 122.820 0.441 0.000 2.466 134 A HA 0.329 4.649 4.320 -0.001 0.000 0.238 134 A C 0.043 177.762 177.584 0.225 0.000 1.074 134 A CA -0.361 51.830 52.037 0.257 0.000 0.774 134 A CB -0.219 18.927 19.000 0.243 0.000 1.015 134 A HN 0.840 nan 8.150 nan 0.000 0.498 135 L N 2.070 123.341 121.223 0.081 0.000 2.706 135 L HA 0.380 4.720 4.340 -0.001 0.000 0.282 135 L C 0.755 177.636 176.870 0.018 0.000 1.219 135 L CA 2.201 57.049 54.840 0.013 0.000 0.935 135 L CB -1.082 40.972 42.059 -0.009 0.000 1.204 135 L HN 1.980 nan 8.230 nan 0.000 0.491 136 G N 4.254 112.985 108.800 -0.116 0.000 2.373 136 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.634 136 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.634 136 G C -0.075 174.574 174.900 -0.418 0.000 1.267 136 G CA -0.142 44.812 45.100 -0.243 0.000 1.008 136 G HN 0.649 nan 8.290 nan 0.000 0.497 137 W N -0.287 120.927 121.300 -0.142 0.000 3.013 137 W HA 0.172 4.832 4.660 -0.000 0.000 0.280 137 W C 2.360 178.638 176.519 -0.401 0.000 1.249 137 W CA 0.405 57.386 57.345 -0.606 0.000 1.577 137 W CB -0.237 28.520 29.460 -1.171 0.000 1.057 137 W HN 0.343 nan 8.180 nan 0.000 0.613 138 M N 0.455 120.176 119.600 0.203 0.000 2.267 138 M HA -0.110 4.370 4.480 -0.001 0.000 0.263 138 M C 1.673 178.072 176.300 0.166 0.000 1.063 138 M CA 1.885 57.345 55.300 0.266 0.000 1.090 138 M CB -1.882 30.853 32.600 0.225 0.000 1.392 138 M HN -0.046 nan 8.290 nan 0.000 0.422 139 T N -3.787 110.734 114.554 -0.054 0.000 3.132 139 T HA 0.180 4.529 4.350 -0.001 0.000 0.274 139 T C 0.476 175.055 174.700 -0.203 0.000 1.011 139 T CA -0.467 61.504 62.100 -0.215 0.000 0.899 139 T CB 0.249 68.774 68.868 -0.571 0.000 1.089 139 T HN 0.215 nan 8.240 nan 0.000 0.543 140 K N 1.732 121.907 120.400 -0.375 0.000 2.402 140 K HA 0.385 4.705 4.320 -0.001 0.000 0.285 140 K C 1.301 177.834 176.600 -0.112 0.000 1.054 140 K CA 0.903 56.910 56.287 -0.466 0.000 1.001 140 K CB -0.578 31.514 32.500 -0.679 0.000 0.946 140 K HN 0.422 nan 8.250 nan 0.000 0.473 141 G N 4.364 113.083 108.800 -0.135 0.000 2.153 141 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.252 141 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.252 141 G C 0.496 175.621 174.900 0.376 0.000 0.994 141 G CA 0.320 45.432 45.100 0.020 0.000 0.698 141 G HN 0.776 nan 8.290 nan 0.000 0.521 142 I N 0.012 120.828 120.570 0.410 0.000 3.001 142 I HA 0.102 4.272 4.170 -0.001 0.000 0.268 142 I C 2.208 178.345 176.117 0.035 0.000 1.267 142 I CA 0.594 61.940 61.300 0.078 0.000 1.472 142 I CB -0.016 37.840 38.000 -0.239 0.000 1.089 142 I HN 0.354 nan 8.210 nan 0.000 0.468 143 L N -0.186 121.150 121.223 0.189 0.000 2.554 143 L HA 0.072 4.412 4.340 -0.001 0.000 0.226 143 L C 0.120 177.039 176.870 0.081 0.000 1.137 143 L CA 0.463 55.335 54.840 0.054 0.000 0.863 143 L CB -0.292 41.717 42.059 -0.082 0.000 0.985 143 L HN 0.212 nan 8.230 nan 0.000 0.451 144 D N -0.371 120.093 120.400 0.106 0.000 2.970 144 D HA 0.084 4.724 4.640 -0.001 0.000 0.230 144 D C 0.598 176.906 176.300 0.012 0.000 1.276 144 D CA -0.307 53.718 54.000 0.042 0.000 0.910 144 D CB 1.725 42.568 40.800 0.073 0.000 1.590 144 D HN 0.009 nan 8.370 nan 0.000 0.551 145 K N 2.097 122.400 120.400 -0.161 0.000 2.113 145 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 145 K C 0.475 177.052 176.600 -0.038 0.000 1.047 145 K CA 1.135 57.233 56.287 -0.315 0.000 0.928 145 K CB 0.130 31.785 32.500 -1.409 0.000 0.716 145 K HN 0.177 nan 8.250 nan 0.000 0.446 146 D N 1.202 121.604 120.400 0.003 0.000 2.219 146 D HA -0.102 4.537 4.640 -0.001 0.000 0.205 146 D C 1.873 178.280 176.300 0.178 0.000 0.970 146 D CA 1.972 56.071 54.000 0.165 0.000 0.851 146 D CB -0.034 40.839 40.800 0.121 0.000 0.943 146 D HN 0.619 nan 8.370 nan 0.000 0.488 147 T N -3.036 111.605 114.554 0.144 0.000 3.022 147 T HA -0.012 4.337 4.350 -0.001 0.000 0.250 147 T C 0.777 175.548 174.700 0.117 0.000 1.060 147 T CA -0.532 61.648 62.100 0.132 0.000 1.013 147 T CB -0.329 68.603 68.868 0.106 0.000 0.982 147 T HN -0.061 nan 8.240 nan 0.000 0.508 148 Y N 2.144 122.424 120.300 -0.034 0.000 2.597 148 Y HA 0.189 4.739 4.550 -0.001 0.000 0.336 148 Y C 1.348 177.125 175.900 -0.206 0.000 1.216 148 Y CA -1.912 56.097 58.100 -0.152 0.000 1.463 148 Y CB 0.275 38.545 38.460 -0.317 0.000 1.303 148 Y HN 0.190 nan 8.280 nan 0.000 0.576 149 Y N 4.673 124.334 120.300 -1.064 0.000 2.114 149 Y HA -0.336 4.214 4.550 -0.000 0.000 0.282 149 Y C 1.374 176.708 175.900 -0.944 0.000 1.165 149 Y CA 2.201 59.765 58.100 -0.893 0.000 1.148 149 Y CB -0.652 37.279 38.460 -0.882 0.000 0.972 149 Y HN 0.756 nan 8.280 nan 0.000 0.504 150 Y N 0.229 119.759 120.300 -1.283 0.000 2.571 150 Y HA -0.065 4.485 4.550 -0.001 0.000 0.294 150 Y C 2.638 178.100 175.900 -0.731 0.000 1.141 150 Y CA 1.140 58.658 58.100 -0.970 0.000 1.308 150 Y CB -0.470 37.503 38.460 -0.812 0.000 1.002 150 Y HN 0.111 nan 8.280 nan 0.000 0.551 151 R N 0.171 120.403 120.500 -0.446 0.000 2.082 151 R HA -0.162 4.177 4.340 -0.001 0.000 0.234 151 R C 2.539 178.709 176.300 -0.217 0.000 1.136 151 R CA 1.718 57.811 56.100 -0.011 0.000 0.935 151 R CB -0.911 29.394 30.300 0.009 0.000 0.842 151 R HN 0.425 nan 8.270 nan 0.000 0.430 152 G N 0.046 108.647 108.800 -0.331 0.000 2.440 152 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.218 152 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.218 152 G C 1.453 176.288 174.900 -0.109 0.000 1.154 152 G CA 1.046 46.046 45.100 -0.167 0.000 0.767 152 G HN 0.265 nan 8.290 nan 0.000 0.552 153 V N -0.089 119.676 119.914 -0.248 0.000 2.295 153 V HA -0.179 3.941 4.120 -0.001 0.000 0.246 153 V C 2.465 178.650 176.094 0.151 0.000 1.049 153 V CA 1.390 63.611 62.300 -0.133 0.000 1.024 153 V CB -0.719 30.942 31.823 -0.270 0.000 0.648 153 V HN 0.363 nan 8.190 nan 0.000 0.447 154 Y N 0.049 120.360 120.300 0.018 0.000 2.224 154 Y HA -0.110 4.439 4.550 -0.001 0.000 0.289 154 Y C 2.290 178.182 175.900 -0.012 0.000 1.146 154 Y CA 0.753 58.866 58.100 0.021 0.000 1.182 154 Y CB -0.829 37.726 38.460 0.159 0.000 0.983 154 Y HN 0.176 nan 8.280 nan 0.000 0.524 155 L N -0.589 120.747 121.223 0.188 0.000 2.093 155 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 155 L C 1.999 178.946 176.870 0.129 0.000 1.085 155 L CA 1.207 56.115 54.840 0.112 0.000 0.755 155 L CB -0.513 41.570 42.059 0.039 0.000 0.904 155 L HN 0.073 nan 8.230 nan 0.000 0.435 156 D N 0.541 121.033 120.400 0.153 0.000 2.123 156 D HA -0.197 4.442 4.640 -0.001 0.000 0.196 156 D C 2.230 178.677 176.300 0.244 0.000 0.992 156 D CA 1.611 55.748 54.000 0.229 0.000 0.833 156 D CB -0.089 40.815 40.800 0.173 0.000 0.954 156 D HN 0.323 nan 8.370 nan 0.000 0.455 157 A N 0.464 123.367 122.820 0.138 0.000 1.972 157 A HA -0.110 4.210 4.320 -0.001 0.000 0.219 157 A C 2.511 180.168 177.584 0.121 0.000 1.169 157 A CA 1.029 53.140 52.037 0.124 0.000 0.635 157 A CB -0.584 18.240 19.000 -0.295 0.000 0.810 157 A HN 0.155 nan 8.150 nan 0.000 0.446 158 V N -0.112 119.821 119.914 0.033 0.000 2.358 158 V HA -0.191 3.929 4.120 -0.001 0.000 0.246 158 V C 2.668 178.743 176.094 -0.031 0.000 1.047 158 V CA 2.214 64.508 62.300 -0.009 0.000 1.035 158 V CB -0.719 31.086 31.823 -0.030 0.000 0.658 158 V HN 0.597 nan 8.190 nan 0.000 0.452 159 R N 1.198 121.690 120.500 -0.013 0.000 2.096 159 R HA -0.084 4.256 4.340 -0.001 0.000 0.235 159 R C 2.155 178.214 176.300 -0.401 0.000 1.127 159 R CA 1.865 57.875 56.100 -0.149 0.000 0.968 159 R CB -1.125 29.170 30.300 -0.009 0.000 0.861 159 R HN 0.443 nan 8.270 nan 0.000 0.440 160 A N 0.478 123.178 122.820 -0.199 0.000 1.917 160 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 160 A C 2.302 179.750 177.584 -0.227 0.000 1.182 160 A CA 1.762 53.699 52.037 -0.168 0.000 0.633 160 A CB -0.698 18.537 19.000 0.391 0.000 0.819 160 A HN 0.366 nan 8.150 nan 0.000 0.448 161 L N -0.922 120.232 121.223 -0.115 0.000 2.056 161 L HA -0.194 4.145 4.340 -0.001 0.000 0.207 161 L C 2.603 179.337 176.870 -0.227 0.000 1.078 161 L CA 1.641 56.399 54.840 -0.135 0.000 0.749 161 L CB -0.551 41.471 42.059 -0.062 0.000 0.901 161 L HN 0.467 nan 8.230 nan 0.000 0.433 162 E N -0.551 119.501 120.200 -0.247 0.000 2.110 162 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 162 E C 2.261 178.623 176.600 -0.397 0.000 0.988 162 E CA 1.187 57.427 56.400 -0.266 0.000 0.804 162 E CB -0.028 29.542 29.700 -0.217 0.000 0.745 162 E HN 0.272 nan 8.360 nan 0.000 0.458 163 V N 1.438 121.019 119.914 -0.556 0.000 2.283 163 V HA -0.209 3.910 4.120 -0.001 0.000 0.243 163 V C 2.283 177.704 176.094 -1.122 0.000 1.039 163 V CA 1.382 63.216 62.300 -0.776 0.000 1.016 163 V CB -0.264 31.017 31.823 -0.902 0.000 0.650 163 V HN 0.275 nan 8.190 nan 0.000 0.449 164 I N 0.892 120.925 120.570 -0.895 0.000 2.286 164 I HA -0.241 3.928 4.170 -0.001 0.000 0.248 164 I C 2.587 178.367 176.117 -0.562 0.000 1.115 164 I CA 1.844 62.649 61.300 -0.826 0.000 1.392 164 I CB -0.062 37.719 38.000 -0.365 0.000 1.065 164 I HN 0.515 nan 8.210 nan 0.000 0.418 165 S N -0.246 115.217 115.700 -0.395 0.000 2.447 165 S HA -0.139 4.331 4.470 -0.001 0.000 0.233 165 S C 1.958 176.424 174.600 -0.223 0.000 1.006 165 S CA 0.969 59.031 58.200 -0.231 0.000 0.957 165 S CB -0.748 62.349 63.200 -0.172 0.000 0.773 165 S HN 0.642 nan 8.310 nan 0.000 0.507 166 S N 0.200 115.685 115.700 -0.359 0.000 2.562 166 S HA 0.254 4.723 4.470 -0.001 0.000 0.221 166 S C 0.112 174.674 174.600 -0.063 0.000 0.975 166 S CA -0.567 57.496 58.200 -0.229 0.000 0.918 166 S CB -0.667 62.375 63.200 -0.263 0.000 0.772 166 S HN 0.315 nan 8.310 nan 0.000 0.531 167 F N 3.051 122.945 119.950 -0.095 0.000 2.443 167 F HA 0.388 4.915 4.527 -0.001 0.000 0.353 167 F C 1.256 177.038 175.800 -0.030 0.000 1.101 167 F CA -1.903 56.057 58.000 -0.066 0.000 1.226 167 F CB 0.284 39.251 39.000 -0.057 0.000 1.140 167 F HN -0.003 nan 8.300 nan 0.000 0.557 168 D N 0.973 121.479 120.400 0.177 0.000 2.178 168 D HA -0.168 4.472 4.640 -0.001 0.000 0.201 168 D C 1.953 178.291 176.300 0.063 0.000 0.980 168 D CA 1.277 55.323 54.000 0.077 0.000 0.842 168 D CB -0.090 40.731 40.800 0.036 0.000 0.948 168 D HN 0.742 nan 8.370 nan 0.000 0.472 169 E N 0.718 120.979 120.200 0.101 0.000 2.482 169 E HA -0.059 4.290 4.350 -0.001 0.000 0.196 169 E C 0.645 177.310 176.600 0.109 0.000 1.047 169 E CA 0.090 56.539 56.400 0.082 0.000 0.869 169 E CB 0.222 30.016 29.700 0.157 0.000 0.836 169 E HN 0.116 nan 8.360 nan 0.000 0.520 170 V N 1.132 121.141 119.914 0.158 0.000 2.513 170 V HA 0.244 4.364 4.120 -0.001 0.000 0.299 170 V C -0.943 175.186 176.094 0.058 0.000 1.035 170 V CA -0.927 61.459 62.300 0.144 0.000 0.889 170 V CB 1.748 33.693 31.823 0.204 0.000 0.988 170 V HN 0.038 nan 8.190 nan 0.000 0.440 171 D N 4.710 125.134 120.400 0.040 0.000 2.374 171 D HA 0.110 4.750 4.640 -0.001 0.000 0.240 171 D C 1.357 177.665 176.300 0.012 0.000 1.229 171 D CA 0.303 54.312 54.000 0.014 0.000 0.895 171 D CB 1.268 42.074 40.800 0.009 0.000 1.046 171 D HN 0.876 nan 8.370 nan 0.000 0.498 172 E N 1.408 121.605 120.200 -0.005 0.000 2.331 172 E HA -0.225 4.125 4.350 -0.001 0.000 0.199 172 E C 1.004 177.593 176.600 -0.017 0.000 1.008 172 E CA 1.187 57.574 56.400 -0.023 0.000 0.843 172 E CB -0.347 29.329 29.700 -0.039 0.000 0.761 172 E HN 0.447 nan 8.360 nan 0.000 0.507 173 T N -1.576 112.975 114.554 -0.006 0.000 3.100 173 T HA 0.122 4.471 4.350 -0.001 0.000 0.253 173 T C 1.223 175.930 174.700 0.012 0.000 1.118 173 T CA -0.285 61.815 62.100 -0.001 0.000 1.058 173 T CB 0.019 68.888 68.868 0.001 0.000 0.953 173 T HN 0.077 nan 8.240 nan 0.000 0.515 174 R N 0.767 121.279 120.500 0.020 0.000 2.881 174 R HA 0.473 4.813 4.340 -0.001 0.000 0.331 174 R C -0.945 175.375 176.300 0.032 0.000 1.207 174 R CA -0.263 55.862 56.100 0.041 0.000 1.265 174 R CB 0.416 30.751 30.300 0.057 0.000 1.351 174 R HN 0.409 nan 8.270 nan 0.000 0.613 175 I N 0.377 120.946 120.570 -0.001 0.000 2.354 175 I HA 0.421 4.591 4.170 -0.001 0.000 0.292 175 I C 0.675 176.747 176.117 -0.075 0.000 0.989 175 I CA -0.680 60.593 61.300 -0.043 0.000 1.188 175 I CB 1.978 39.951 38.000 -0.046 0.000 1.342 175 I HN 0.170 nan 8.210 nan 0.000 0.457 176 G N 4.764 113.441 108.800 -0.204 0.000 2.568 176 G HA2 0.746 4.706 3.960 -0.001 0.000 0.313 176 G HA3 0.746 4.706 3.960 -0.001 0.000 0.313 176 G C -0.942 173.832 174.900 -0.210 0.000 1.227 176 G CA -0.562 44.407 45.100 -0.218 0.000 0.979 176 G HN 0.498 nan 8.290 nan 0.000 0.486 177 V N -2.115 117.806 119.914 0.011 0.000 2.709 177 V HA 0.914 5.034 4.120 -0.001 0.000 0.308 177 V C -0.318 175.877 176.094 0.168 0.000 1.062 177 V CA -0.663 61.654 62.300 0.028 0.000 0.901 177 V CB 1.308 33.226 31.823 0.158 0.000 1.003 177 V HN 0.940 nan 8.190 nan 0.000 0.425 178 T N 1.748 116.330 114.554 0.047 0.000 2.868 178 T HA 0.929 5.278 4.350 -0.001 0.000 0.306 178 T C -0.349 174.418 174.700 0.111 0.000 1.224 178 T CA 0.289 62.462 62.100 0.123 0.000 1.012 178 T CB 1.717 70.695 68.868 0.183 0.000 1.221 178 T HN 2.128 nan 8.240 nan 0.000 0.499 179 G N -0.027 108.849 108.800 0.128 0.000 2.325 179 G HA2 0.518 4.478 3.960 -0.001 0.000 0.297 179 G HA3 0.518 4.478 3.960 -0.001 0.000 0.297 179 G C -0.837 174.090 174.900 0.045 0.000 1.448 179 G CA -0.066 45.114 45.100 0.134 0.000 0.838 179 G HN 0.946 nan 8.290 nan 0.000 0.579 180 G N -0.794 108.029 108.800 0.039 0.000 2.452 180 G HA2 0.714 4.674 3.960 -0.001 0.000 0.324 180 G HA3 0.714 4.674 3.960 -0.001 0.000 0.324 180 G C 0.482 175.437 174.900 0.091 0.000 1.214 180 G CA 1.079 46.114 45.100 -0.108 0.000 0.947 180 G HN 2.069 nan 8.290 nan 0.000 0.478 181 S N 0.368 116.160 115.700 0.153 0.000 4.140 181 S HA -0.388 4.082 4.470 -0.001 0.000 0.618 181 S C 2.026 176.811 174.600 0.309 0.000 1.896 181 S CA 2.014 60.440 58.200 0.376 0.000 4.240 181 S CB -1.607 61.856 63.200 0.439 0.000 0.208 181 S HN 1.100 nan 8.310 nan 0.000 0.487 182 Q N 0.968 120.940 119.800 0.286 0.000 2.096 182 Q HA -0.138 4.201 4.340 -0.001 0.000 0.208 182 Q C 2.155 178.275 176.000 0.201 0.000 0.993 182 Q CA 2.505 58.517 55.803 0.348 0.000 0.862 182 Q CB -1.167 27.796 28.738 0.376 0.000 0.915 182 Q HN 0.822 nan 8.270 nan 0.000 0.416 183 G N -0.540 108.362 108.800 0.170 0.000 2.432 183 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.219 183 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.219 183 G C 1.260 176.230 174.900 0.116 0.000 1.135 183 G CA 0.686 45.879 45.100 0.155 0.000 0.767 183 G HN 0.543 nan 8.290 nan 0.000 0.550 184 G N 0.797 109.646 108.800 0.081 0.000 2.402 184 G HA2 0.087 4.047 3.960 -0.001 0.000 0.216 184 G HA3 0.087 4.047 3.960 -0.001 0.000 0.216 184 G C 1.776 176.679 174.900 0.005 0.000 1.162 184 G CA 1.272 46.390 45.100 0.030 0.000 0.777 184 G HN 0.529 nan 8.290 nan 0.000 0.539 185 G N 1.013 109.831 108.800 0.030 0.000 2.446 185 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.217 185 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.217 185 G C 1.791 176.567 174.900 -0.207 0.000 1.168 185 G CA 0.756 45.831 45.100 -0.041 0.000 0.771 185 G HN 0.401 nan 8.290 nan 0.000 0.551 186 L N 0.394 121.473 121.223 -0.240 0.000 2.083 186 L HA -0.098 4.241 4.340 -0.001 0.000 0.209 186 L C 3.155 179.694 176.870 -0.552 0.000 1.083 186 L CA 1.530 56.045 54.840 -0.541 0.000 0.752 186 L CB -0.944 40.696 42.059 -0.698 0.000 0.899 186 L HN 0.199 nan 8.230 nan 0.000 0.433 187 T N 0.338 114.762 114.554 -0.217 0.000 2.708 187 T HA -0.142 4.208 4.350 -0.001 0.000 0.266 187 T C 1.974 176.620 174.700 -0.091 0.000 1.037 187 T CA 1.184 63.280 62.100 -0.008 0.000 1.146 187 T CB -0.033 68.893 68.868 0.097 0.000 0.865 187 T HN 0.084 nan 8.240 nan 0.000 0.435 188 I N 1.611 122.106 120.570 -0.126 0.000 2.226 188 I HA -0.095 4.075 4.170 -0.001 0.000 0.245 188 I C 2.910 178.891 176.117 -0.226 0.000 1.100 188 I CA 1.098 62.317 61.300 -0.135 0.000 1.374 188 I CB -1.671 36.270 38.000 -0.099 0.000 1.057 188 I HN 0.181 nan 8.210 nan 0.000 0.413 189 A N 0.944 123.542 122.820 -0.371 0.000 1.902 189 A HA -0.108 4.212 4.320 -0.001 0.000 0.217 189 A C 2.576 179.894 177.584 -0.444 0.000 1.181 189 A CA 2.004 53.717 52.037 -0.540 0.000 0.623 189 A CB -0.764 17.565 19.000 -1.118 0.000 0.818 189 A HN 0.411 nan 8.150 nan 0.000 0.443 190 A N -0.242 122.353 122.820 -0.374 0.000 1.898 190 A HA 0.196 4.516 4.320 -0.001 0.000 0.216 190 A C 2.449 179.939 177.584 -0.158 0.000 1.181 190 A CA 1.947 53.844 52.037 -0.234 0.000 0.620 190 A CB -0.905 18.019 19.000 -0.128 0.000 0.819 190 A HN 1.064 nan 8.150 nan 0.000 0.442 191 A N -0.527 122.214 122.820 -0.132 0.000 2.014 191 A HA 0.295 4.615 4.320 -0.001 0.000 0.218 191 A C 2.321 179.820 177.584 -0.142 0.000 1.163 191 A CA 1.655 53.633 52.037 -0.099 0.000 0.652 191 A CB -0.626 18.337 19.000 -0.061 0.000 0.808 191 A HN 0.935 nan 8.150 nan 0.000 0.449 192 A N -0.749 121.952 122.820 -0.198 0.000 1.975 192 A HA 0.260 4.580 4.320 -0.001 0.000 0.215 192 A C 1.836 179.266 177.584 -0.258 0.000 1.170 192 A CA 0.967 52.862 52.037 -0.238 0.000 0.656 192 A CB -0.246 18.595 19.000 -0.266 0.000 0.821 192 A HN 0.424 nan 8.150 nan 0.000 0.449 193 L N -1.011 120.050 121.223 -0.269 0.000 2.640 193 L HA 0.206 4.545 4.340 -0.001 0.000 0.230 193 L C 0.707 177.482 176.870 -0.158 0.000 1.123 193 L CA 0.216 54.903 54.840 -0.254 0.000 0.900 193 L CB 0.480 42.335 42.059 -0.339 0.000 1.146 193 L HN 0.316 nan 8.230 nan 0.000 0.484 194 S N -0.518 115.101 115.700 -0.134 0.000 2.540 194 S HA 0.207 4.677 4.470 -0.001 0.000 0.275 194 S C -0.027 174.525 174.600 -0.080 0.000 1.123 194 S CA -0.694 57.450 58.200 -0.094 0.000 0.907 194 S CB 1.483 64.634 63.200 -0.082 0.000 1.081 194 S HN 0.297 nan 8.310 nan 0.000 0.476 195 D N 3.943 124.304 120.400 -0.066 0.000 2.340 195 D HA 0.049 4.689 4.640 -0.001 0.000 0.220 195 D C 1.418 177.690 176.300 -0.047 0.000 1.039 195 D CA 0.208 54.176 54.000 -0.054 0.000 0.866 195 D CB -0.160 40.612 40.800 -0.046 0.000 0.913 195 D HN 0.581 nan 8.370 nan 0.000 0.523 196 I N 0.294 120.833 120.570 -0.052 0.000 2.193 196 I HA -0.034 4.136 4.170 -0.001 0.000 0.240 196 I C -1.157 174.938 176.117 -0.036 0.000 1.084 196 I CA 0.168 61.438 61.300 -0.050 0.000 1.365 196 I CB -1.434 36.527 38.000 -0.066 0.000 1.064 196 I HN -0.057 nan 8.210 nan 0.000 0.410 197 P HA -0.052 nan 4.420 nan 0.000 0.265 197 P C 0.167 177.467 177.300 -0.001 0.000 1.193 197 P CA 0.602 63.697 63.100 -0.009 0.000 0.765 197 P CB 0.576 32.280 31.700 0.008 0.000 0.823 198 K N 1.597 122.006 120.400 0.015 0.000 2.334 198 K HA 0.368 4.688 4.320 -0.001 0.000 0.195 198 K C 0.070 176.681 176.600 0.018 0.000 1.045 198 K CA 0.229 56.526 56.287 0.016 0.000 1.004 198 K CB 0.378 32.896 32.500 0.029 0.000 0.837 198 K HN 0.562 nan 8.250 nan 0.000 0.510 199 A N -0.039 122.836 122.820 0.092 0.000 2.608 199 A HA 0.717 5.037 4.320 -0.001 0.000 0.292 199 A C -1.833 175.966 177.584 0.358 0.000 1.066 199 A CA -0.550 51.591 52.037 0.174 0.000 0.676 199 A CB 1.501 20.576 19.000 0.125 0.000 1.277 199 A HN 0.128 nan 8.150 nan 0.000 0.413 200 A N 0.207 123.246 122.820 0.365 0.000 2.455 200 A HA 0.732 5.051 4.320 -0.001 0.000 0.300 200 A C -1.451 176.117 177.584 -0.026 0.000 1.040 200 A CA -0.464 51.706 52.037 0.222 0.000 0.697 200 A CB 1.615 20.675 19.000 0.100 0.000 1.265 200 A HN 1.675 nan 8.150 nan 0.000 0.407 201 V N 1.518 121.390 119.914 -0.071 0.000 2.443 201 V HA 0.702 4.822 4.120 -0.001 0.000 0.293 201 V C 0.128 176.196 176.094 -0.044 0.000 1.021 201 V CA -0.145 61.998 62.300 -0.261 0.000 0.848 201 V CB 1.421 32.938 31.823 -0.511 0.000 0.998 201 V HN 1.389 nan 8.190 nan 0.000 0.424 202 A N 3.627 126.419 122.820 -0.048 0.000 2.310 202 A HA 0.604 4.924 4.320 -0.001 0.000 0.304 202 A C -0.359 177.126 177.584 -0.165 0.000 1.231 202 A CA -0.633 51.370 52.037 -0.057 0.000 0.799 202 A CB 0.389 19.361 19.000 -0.046 0.000 1.162 202 A HN 0.758 nan 8.150 nan 0.000 0.486 203 D N 3.058 123.283 120.400 -0.291 0.000 2.348 203 D HA 0.243 4.882 4.640 -0.001 0.000 0.253 203 D C -0.313 175.475 176.300 -0.854 0.000 1.161 203 D CA 0.426 53.964 54.000 -0.771 0.000 0.876 203 D CB 0.399 40.541 40.800 -1.096 0.000 1.160 203 D HN 0.653 nan 8.370 nan 0.000 0.459 204 Y N -0.821 119.399 120.300 -0.134 0.000 3.015 204 Y HA -0.204 4.345 4.550 -0.000 0.000 0.216 204 Y C -2.270 173.691 175.900 0.102 0.000 1.134 204 Y CA -1.200 56.895 58.100 -0.009 0.000 0.783 204 Y CB -2.202 36.279 38.460 0.034 0.000 1.133 204 Y HN 0.224 nan 8.280 nan 0.000 0.422 205 P HA 0.016 nan 4.420 nan 0.000 0.268 205 P C -0.173 177.303 177.300 0.294 0.000 1.205 205 P CA 0.210 63.413 63.100 0.171 0.000 0.771 205 P CB 1.071 32.814 31.700 0.072 0.000 0.858 206 Y N 3.925 124.298 120.300 0.123 0.000 2.480 206 Y HA 0.342 4.891 4.550 -0.001 0.000 0.323 206 Y C 1.091 177.005 175.900 0.024 0.000 1.267 206 Y CA -0.831 57.312 58.100 0.072 0.000 1.336 206 Y CB 0.533 39.002 38.460 0.016 0.000 1.361 206 Y HN 0.309 nan 8.280 nan 0.000 0.518 207 L N 2.024 122.885 121.223 -0.603 0.000 3.598 207 L HA -0.204 4.135 4.340 -0.001 0.000 0.422 207 L C -0.494 176.043 176.870 -0.555 0.000 1.262 207 L CA 0.839 55.348 54.840 -0.552 0.000 0.889 207 L CB -2.028 39.906 42.059 -0.208 0.000 1.857 207 L HN 0.487 nan 8.230 nan 0.000 0.858 208 S N 0.543 115.949 115.700 -0.491 0.000 2.557 208 S HA 0.639 5.109 4.470 -0.001 0.000 0.291 208 S C 0.361 174.748 174.600 -0.356 0.000 1.116 208 S CA 0.001 58.010 58.200 -0.318 0.000 0.992 208 S CB 1.560 64.728 63.200 -0.053 0.000 1.028 208 S HN 0.496 nan 8.310 nan 0.000 0.484 209 N N 3.117 121.659 118.700 -0.263 0.000 2.708 209 N HA -0.166 4.574 4.740 -0.001 0.000 0.255 209 N C -0.023 175.407 175.510 -0.132 0.000 1.046 209 N CA 0.683 53.666 53.050 -0.112 0.000 0.715 209 N CB -1.862 36.637 38.487 0.019 0.000 0.895 209 N HN 0.598 nan 8.380 nan 0.000 0.545 210 F N 0.259 120.194 119.950 -0.026 0.000 2.192 210 F HA -0.130 4.396 4.527 -0.001 0.000 0.301 210 F C 2.285 178.054 175.800 -0.052 0.000 1.079 210 F CA 1.762 59.723 58.000 -0.064 0.000 1.303 210 F CB -0.176 38.844 39.000 0.035 0.000 1.024 210 F HN 0.452 nan 8.300 nan 0.000 0.494 211 E N -0.093 120.210 120.200 0.171 0.000 2.077 211 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 211 E C 2.467 179.112 176.600 0.075 0.000 0.989 211 E CA 1.004 57.476 56.400 0.119 0.000 0.800 211 E CB -0.058 29.699 29.700 0.094 0.000 0.746 211 E HN 0.285 nan 8.360 nan 0.000 0.452 212 R N -0.177 120.356 120.500 0.054 0.000 2.093 212 R HA -0.026 4.314 4.340 -0.001 0.000 0.224 212 R C 2.209 178.486 176.300 -0.038 0.000 1.101 212 R CA 0.944 57.064 56.100 0.033 0.000 0.979 212 R CB -0.115 30.234 30.300 0.081 0.000 0.877 212 R HN 0.118 nan 8.270 nan 0.000 0.441 213 A N 1.983 124.709 122.820 -0.156 0.000 1.892 213 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 213 A C 2.112 179.567 177.584 -0.215 0.000 1.188 213 A CA 1.837 53.629 52.037 -0.408 0.000 0.631 213 A CB -0.762 17.532 19.000 -1.178 0.000 0.822 213 A HN 0.589 nan 8.150 nan 0.000 0.447 214 I N -4.012 116.519 120.570 -0.065 0.000 3.001 214 I HA -0.023 4.147 4.170 -0.001 0.000 0.268 214 I C 0.741 176.910 176.117 0.087 0.000 1.267 214 I CA 1.638 62.982 61.300 0.073 0.000 1.472 214 I CB -0.248 37.848 38.000 0.160 0.000 1.089 214 I HN -0.023 nan 8.210 nan 0.000 0.468 215 D N 0.550 120.986 120.400 0.060 0.000 2.367 215 D HA 0.117 4.757 4.640 -0.001 0.000 0.207 215 D C 1.972 178.311 176.300 0.064 0.000 1.034 215 D CA 0.610 54.648 54.000 0.063 0.000 0.861 215 D CB 0.934 41.764 40.800 0.051 0.000 0.943 215 D HN 0.315 nan 8.370 nan 0.000 0.515 216 V N 0.049 120.002 119.914 0.065 0.000 3.371 216 V HA 0.319 4.439 4.120 -0.001 0.000 0.246 216 V C 0.948 177.156 176.094 0.190 0.000 1.303 216 V CA 0.100 62.468 62.300 0.115 0.000 1.156 216 V CB 0.265 32.129 31.823 0.067 0.000 0.929 216 V HN 0.093 nan 8.190 nan 0.000 0.459 217 A N 0.396 123.304 122.820 0.146 0.000 2.531 217 A HA 0.352 4.672 4.320 -0.001 0.000 0.236 217 A C 0.710 178.354 177.584 0.100 0.000 1.062 217 A CA 0.492 52.632 52.037 0.172 0.000 0.760 217 A CB 0.098 19.251 19.000 0.255 0.000 0.995 217 A HN 0.445 nan 8.150 nan 0.000 0.501 218 L N 0.721 121.953 121.223 0.015 0.000 2.731 218 L HA 0.214 4.553 4.340 -0.001 0.000 0.240 218 L C 0.604 177.455 176.870 -0.033 0.000 1.120 218 L CA 0.128 54.940 54.840 -0.046 0.000 0.913 218 L CB -0.214 41.733 42.059 -0.185 0.000 1.213 218 L HN 0.856 nan 8.230 nan 0.000 0.515 219 E N -0.859 119.333 120.200 -0.012 0.000 2.431 219 E HA 0.381 4.731 4.350 -0.001 0.000 0.268 219 E C -0.908 175.709 176.600 0.029 0.000 0.953 219 E CA -0.954 55.443 56.400 -0.004 0.000 0.810 219 E CB 1.123 30.798 29.700 -0.042 0.000 1.369 219 E HN -0.177 nan 8.360 nan 0.000 0.440 220 E N 1.060 121.270 120.200 0.016 0.000 2.425 220 E HA 0.090 4.440 4.350 -0.001 0.000 0.258 220 E C -1.735 174.811 176.600 -0.091 0.000 1.151 220 E CA -1.552 54.854 56.400 0.010 0.000 0.958 220 E CB 0.154 29.875 29.700 0.035 0.000 0.968 220 E HN 0.300 nan 8.360 nan 0.000 0.451 221 P HA 0.115 nan 4.420 nan 0.000 0.274 221 P C 0.552 177.887 177.300 0.058 0.000 1.352 221 P CA 0.122 63.139 63.100 -0.137 0.000 0.947 221 P CB 0.086 31.445 31.700 -0.568 0.000 1.437 222 Y N 0.847 121.262 120.300 0.192 0.000 2.224 222 Y HA -0.101 4.448 4.550 -0.001 0.000 0.289 222 Y C 2.055 178.034 175.900 0.132 0.000 1.146 222 Y CA 1.168 59.404 58.100 0.227 0.000 1.182 222 Y CB -1.206 37.396 38.460 0.238 0.000 0.983 222 Y HN -0.113 nan 8.280 nan 0.000 0.524 223 L N -0.241 121.134 121.223 0.254 0.000 2.549 223 L HA -0.151 4.188 4.340 -0.001 0.000 0.229 223 L C 1.837 178.776 176.870 0.114 0.000 1.158 223 L CA 0.815 55.752 54.840 0.161 0.000 0.842 223 L CB -0.520 41.612 42.059 0.123 0.000 0.952 223 L HN 0.286 nan 8.230 nan 0.000 0.452 224 E N 0.691 120.959 120.200 0.114 0.000 2.153 224 E HA -0.203 4.147 4.350 -0.001 0.000 0.194 224 E C 2.234 178.858 176.600 0.041 0.000 0.988 224 E CA 1.073 57.526 56.400 0.089 0.000 0.811 224 E CB -0.055 29.706 29.700 0.102 0.000 0.746 224 E HN 0.557 nan 8.360 nan 0.000 0.466 225 I N 1.537 122.109 120.570 0.003 0.000 2.202 225 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 225 I C 1.715 177.615 176.117 -0.362 0.000 1.091 225 I CA 1.049 62.220 61.300 -0.215 0.000 1.368 225 I CB -0.329 37.590 38.000 -0.135 0.000 1.058 225 I HN 0.057 nan 8.210 nan 0.000 0.410 226 N N 0.614 119.272 118.700 -0.070 0.000 2.094 226 N HA -0.175 4.565 4.740 -0.001 0.000 0.191 226 N C 1.911 177.457 175.510 0.060 0.000 1.023 226 N CA 1.650 54.737 53.050 0.062 0.000 0.857 226 N CB -0.437 38.122 38.487 0.121 0.000 1.013 226 N HN 0.174 nan 8.380 nan 0.000 0.426 227 S N 0.001 115.732 115.700 0.052 0.000 2.368 227 S HA -0.080 4.389 4.470 -0.001 0.000 0.225 227 S C 1.581 176.234 174.600 0.089 0.000 1.030 227 S CA 0.609 58.853 58.200 0.074 0.000 0.999 227 S CB -0.411 62.838 63.200 0.081 0.000 0.844 227 S HN 0.369 nan 8.310 nan 0.000 0.459 228 F N 1.822 121.709 119.950 -0.104 0.000 2.134 228 F HA -0.092 4.435 4.527 -0.000 0.000 0.299 228 F C 1.596 177.407 175.800 0.019 0.000 1.097 228 F CA 1.182 59.126 58.000 -0.093 0.000 1.264 228 F CB -0.406 38.464 39.000 -0.216 0.000 1.001 228 F HN 0.120 nan 8.300 nan 0.000 0.479 229 F N 0.696 120.672 119.950 0.042 0.000 2.234 229 F HA -0.052 4.475 4.527 -0.001 0.000 0.299 229 F C 2.462 178.205 175.800 -0.095 0.000 1.087 229 F CA 1.072 59.030 58.000 -0.070 0.000 1.340 229 F CB -1.339 37.685 39.000 0.040 0.000 1.031 229 F HN -0.086 nan 8.300 nan 0.000 0.500 230 R N 0.049 120.622 120.500 0.122 0.000 2.096 230 R HA -0.105 4.235 4.340 -0.001 0.000 0.235 230 R C 2.060 178.354 176.300 -0.011 0.000 1.127 230 R CA 1.318 57.450 56.100 0.053 0.000 0.968 230 R CB -0.277 30.054 30.300 0.052 0.000 0.861 230 R HN 0.231 nan 8.270 nan 0.000 0.440 231 R N -0.251 120.213 120.500 -0.060 0.000 2.280 231 R HA 0.128 4.468 4.340 -0.001 0.000 0.195 231 R C -0.046 176.156 176.300 -0.164 0.000 0.935 231 R CA 0.358 56.404 56.100 -0.091 0.000 1.033 231 R CB 0.355 30.615 30.300 -0.067 0.000 0.964 231 R HN 0.163 nan 8.270 nan 0.000 0.489 232 N N 0.006 118.555 118.700 -0.253 0.000 2.707 232 N HA 0.086 4.826 4.740 -0.001 0.000 0.249 232 N C -0.306 175.100 175.510 -0.174 0.000 1.299 232 N CA -0.061 52.811 53.050 -0.297 0.000 0.769 232 N CB 1.923 40.020 38.487 -0.650 0.000 1.236 232 N HN 0.130 nan 8.380 nan 0.000 0.524 233 G N 0.318 109.059 108.800 -0.099 0.000 3.042 233 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.212 233 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.212 233 G C 0.767 175.624 174.900 -0.071 0.000 1.166 233 G CA -0.003 45.059 45.100 -0.063 0.000 0.767 233 G HN 0.411 nan 8.290 nan 0.000 0.546 234 S N 0.817 116.472 115.700 -0.075 0.000 2.549 234 S HA 0.235 4.704 4.470 -0.001 0.000 0.283 234 S C -0.951 173.596 174.600 -0.088 0.000 1.320 234 S CA -0.784 57.376 58.200 -0.067 0.000 1.058 234 S CB 1.916 65.085 63.200 -0.052 0.000 0.882 234 S HN -0.056 nan 8.310 nan 0.000 0.498 235 P HA -0.123 nan 4.420 nan 0.000 0.216 235 P C 1.077 178.316 177.300 -0.102 0.000 1.153 235 P CA 1.391 64.429 63.100 -0.105 0.000 0.858 235 P CB 0.025 31.680 31.700 -0.074 0.000 0.789 236 E N -1.388 118.772 120.200 -0.067 0.000 2.153 236 E HA -0.112 4.238 4.350 -0.001 0.000 0.194 236 E C 1.998 178.575 176.600 -0.038 0.000 0.988 236 E CA 1.388 57.760 56.400 -0.047 0.000 0.811 236 E CB -1.293 28.390 29.700 -0.029 0.000 0.746 236 E HN 0.221 nan 8.360 nan 0.000 0.466 237 T N 0.414 114.945 114.554 -0.038 0.000 2.746 237 T HA -0.194 4.156 4.350 -0.001 0.000 0.267 237 T C 1.794 176.516 174.700 0.037 0.000 1.039 237 T CA 1.517 63.627 62.100 0.017 0.000 1.142 237 T CB -0.180 68.690 68.868 0.004 0.000 0.866 237 T HN 0.284 nan 8.240 nan 0.000 0.444 238 E N 0.340 120.438 120.200 -0.171 0.000 2.072 238 E HA -0.114 4.236 4.350 -0.001 0.000 0.191 238 E C 2.204 178.673 176.600 -0.217 0.000 0.985 238 E CA 0.872 56.968 56.400 -0.506 0.000 0.801 238 E CB -0.053 29.121 29.700 -0.877 0.000 0.750 238 E HN 0.237 nan 8.360 nan 0.000 0.452 239 V N 1.017 120.852 119.914 -0.131 0.000 2.295 239 V HA -0.263 3.857 4.120 -0.001 0.000 0.246 239 V C 2.532 178.620 176.094 -0.010 0.000 1.049 239 V CA 2.086 64.348 62.300 -0.064 0.000 1.024 239 V CB -0.600 31.191 31.823 -0.054 0.000 0.648 239 V HN 0.309 nan 8.190 nan 0.000 0.447 240 Q N 0.597 120.403 119.800 0.010 0.000 2.084 240 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 240 Q C 2.123 178.155 176.000 0.054 0.000 0.978 240 Q CA 2.319 58.142 55.803 0.033 0.000 0.844 240 Q CB -0.695 28.064 28.738 0.035 0.000 0.898 240 Q HN 0.587 nan 8.270 nan 0.000 0.426 241 A N -0.119 122.773 122.820 0.119 0.000 1.902 241 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 241 A C 1.948 179.566 177.584 0.057 0.000 1.181 241 A CA 1.844 53.962 52.037 0.134 0.000 0.623 241 A CB -0.491 18.760 19.000 0.418 0.000 0.818 241 A HN 0.422 nan 8.150 nan 0.000 0.443 242 M N -0.376 119.287 119.600 0.105 0.000 2.229 242 M HA -0.056 4.423 4.480 -0.001 0.000 0.264 242 M C 2.000 178.307 176.300 0.011 0.000 1.063 242 M CA 1.627 56.963 55.300 0.059 0.000 1.114 242 M CB -1.170 31.475 32.600 0.074 0.000 1.387 242 M HN 0.559 nan 8.290 nan 0.000 0.420 243 K N 0.064 120.470 120.400 0.011 0.000 2.026 243 K HA -0.130 4.189 4.320 -0.001 0.000 0.208 243 K C 1.873 178.504 176.600 0.053 0.000 1.048 243 K CA 1.864 58.151 56.287 0.000 0.000 0.929 243 K CB -0.004 32.508 32.500 0.020 0.000 0.713 243 K HN 0.212 nan 8.250 nan 0.000 0.439 244 T N 2.184 116.780 114.554 0.069 0.000 2.665 244 T HA -0.180 4.170 4.350 -0.001 0.000 0.268 244 T C 1.803 176.577 174.700 0.123 0.000 1.035 244 T CA 1.634 63.793 62.100 0.097 0.000 1.151 244 T CB -0.229 68.581 68.868 -0.097 0.000 0.862 244 T HN 0.181 nan 8.240 nan 0.000 0.438 245 L N 1.476 122.634 121.223 -0.107 0.000 2.079 245 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 245 L C 2.906 179.893 176.870 0.195 0.000 1.081 245 L CA 1.521 56.246 54.840 -0.192 0.000 0.752 245 L CB -0.783 40.910 42.059 -0.610 0.000 0.896 245 L HN 0.419 nan 8.230 nan 0.000 0.433 246 S N -0.987 114.790 115.700 0.128 0.000 2.419 246 S HA -0.239 4.231 4.470 -0.001 0.000 0.235 246 S C 1.825 176.527 174.600 0.171 0.000 1.019 246 S CA 1.048 59.321 58.200 0.122 0.000 0.982 246 S CB -0.810 62.355 63.200 -0.059 0.000 0.789 246 S HN 0.438 nan 8.310 nan 0.000 0.490 247 Y N 0.593 120.942 120.300 0.081 0.000 2.421 247 Y HA 0.139 4.688 4.550 -0.001 0.000 0.292 247 Y C 1.417 177.296 175.900 -0.035 0.000 1.136 247 Y CA 0.782 58.808 58.100 -0.124 0.000 1.255 247 Y CB -0.376 37.522 38.460 -0.937 0.000 0.991 247 Y HN 0.329 nan 8.280 nan 0.000 0.552 248 F N -1.505 118.826 119.950 0.635 0.000 2.678 248 F HA 0.131 4.657 4.527 -0.001 0.000 0.305 248 F C 0.622 176.811 175.800 0.649 0.000 1.090 248 F CA -0.633 57.764 58.000 0.663 0.000 1.272 248 F CB 0.178 39.419 39.000 0.401 0.000 1.060 248 F HN -0.210 nan 8.300 nan 0.000 0.576 249 D N 2.566 123.381 120.400 0.692 0.000 2.382 249 D HA 0.004 4.643 4.640 -0.001 0.000 0.259 249 D C 1.600 178.047 176.300 0.245 0.000 1.224 249 D CA 0.211 54.460 54.000 0.416 0.000 0.894 249 D CB 0.784 41.779 40.800 0.325 0.000 1.127 249 D HN 0.431 nan 8.370 nan 0.000 0.487 250 I N 2.218 122.860 120.570 0.121 0.000 2.700 250 I HA -0.222 3.948 4.170 -0.001 0.000 0.261 250 I C 2.076 178.199 176.117 0.010 0.000 1.219 250 I CA 0.756 62.092 61.300 0.060 0.000 1.463 250 I CB -0.416 37.581 38.000 -0.004 0.000 1.092 250 I HN 0.387 nan 8.210 nan 0.000 0.452 251 M N 0.652 120.227 119.600 -0.042 0.000 2.394 251 M HA -0.009 4.471 4.480 -0.001 0.000 0.264 251 M C 1.134 177.274 176.300 -0.266 0.000 1.073 251 M CA 1.571 56.783 55.300 -0.147 0.000 1.111 251 M CB -0.511 31.965 32.600 -0.207 0.000 1.401 251 M HN 0.126 nan 8.290 nan 0.000 0.448 252 N N 1.128 119.742 118.700 -0.144 0.000 2.395 252 N HA 0.138 4.878 4.740 -0.001 0.000 0.175 252 N C 1.693 177.202 175.510 -0.001 0.000 1.029 252 N CA 0.966 53.889 53.050 -0.212 0.000 0.897 252 N CB -0.029 38.288 38.487 -0.282 0.000 0.991 252 N HN 0.430 nan 8.380 nan 0.000 0.441 253 L N 0.417 121.733 121.223 0.155 0.000 2.341 253 L HA 0.164 4.503 4.340 -0.001 0.000 0.214 253 L C 2.233 179.084 176.870 -0.031 0.000 1.115 253 L CA 0.162 55.082 54.840 0.134 0.000 0.820 253 L CB -0.241 41.846 42.059 0.048 0.000 0.944 253 L HN 0.026 nan 8.230 nan 0.000 0.452 254 A N 0.770 123.603 122.820 0.022 0.000 1.948 254 A HA -0.289 4.031 4.320 -0.001 0.000 0.220 254 A C 2.142 179.728 177.584 0.004 0.000 1.177 254 A CA 2.064 54.105 52.037 0.006 0.000 0.636 254 A CB -0.983 18.052 19.000 0.057 0.000 0.815 254 A HN 0.656 nan 8.150 nan 0.000 0.449 255 Y N -1.049 119.235 120.300 -0.027 0.000 2.403 255 Y HA -0.019 4.530 4.550 -0.001 0.000 0.291 255 Y C 2.034 177.922 175.900 -0.019 0.000 1.143 255 Y CA 1.220 59.307 58.100 -0.021 0.000 1.257 255 Y CB -0.362 38.086 38.460 -0.022 0.000 0.984 255 Y HN 0.166 nan 8.280 nan 0.000 0.550 256 R N 0.640 120.719 120.500 -0.702 0.000 2.236 256 R HA 0.094 4.434 4.340 -0.001 0.000 0.208 256 R C 0.041 176.189 176.300 -0.254 0.000 1.036 256 R CA 0.342 56.104 56.100 -0.562 0.000 1.001 256 R CB -0.017 29.947 30.300 -0.560 0.000 0.896 256 R HN 0.152 nan 8.270 nan 0.000 0.464 257 V N 2.166 121.971 119.914 -0.181 0.000 2.521 257 V HA -0.001 4.118 4.120 -0.001 0.000 0.286 257 V C 0.801 176.849 176.094 -0.078 0.000 1.034 257 V CA 0.687 62.918 62.300 -0.114 0.000 1.045 257 V CB 1.337 33.108 31.823 -0.087 0.000 0.974 257 V HN 0.133 nan 8.190 nan 0.000 0.480 258 K N 3.278 123.640 120.400 -0.064 0.000 2.501 258 K HA 0.246 4.566 4.320 -0.001 0.000 0.204 258 K C -0.235 176.344 176.600 -0.034 0.000 1.067 258 K CA 0.093 56.353 56.287 -0.044 0.000 1.060 258 K CB 1.124 33.599 32.500 -0.041 0.000 0.873 258 K HN 0.629 nan 8.250 nan 0.000 0.540 259 V N -1.382 118.512 119.914 -0.033 0.000 3.096 259 V HA 0.675 4.795 4.120 -0.001 0.000 0.319 259 V C -2.801 173.278 176.094 -0.025 0.000 1.103 259 V CA -2.949 59.332 62.300 -0.033 0.000 1.016 259 V CB 1.697 33.507 31.823 -0.023 0.000 1.090 259 V HN -0.169 nan 8.190 nan 0.000 0.449 260 P HA 0.322 nan 4.420 nan 0.000 0.268 260 P C -0.869 176.535 177.300 0.173 0.000 1.204 260 P CA 0.128 63.222 63.100 -0.011 0.000 0.768 260 P CB 0.762 32.251 31.700 -0.352 0.000 0.842 261 V N 4.525 124.525 119.914 0.143 0.000 2.588 261 V HA 0.437 4.556 4.120 -0.001 0.000 0.304 261 V C -0.347 175.675 176.094 -0.120 0.000 1.042 261 V CA -0.643 61.671 62.300 0.023 0.000 0.877 261 V CB 1.861 33.689 31.823 0.008 0.000 0.996 261 V HN 0.337 nan 8.190 nan 0.000 0.425 262 L N 5.520 126.452 121.223 -0.486 0.000 2.356 262 L HA 0.812 5.152 4.340 -0.001 0.000 0.277 262 L C -0.693 176.067 176.870 -0.183 0.000 0.996 262 L CA -0.103 54.433 54.840 -0.506 0.000 0.822 262 L CB 1.484 42.808 42.059 -1.225 0.000 1.256 262 L HN 0.812 nan 8.230 nan 0.000 0.413 263 M N 3.632 123.202 119.600 -0.051 0.000 2.550 263 M HA 0.719 5.199 4.480 -0.001 0.000 0.292 263 M C -1.134 174.979 176.300 -0.312 0.000 1.221 263 M CA -0.337 54.889 55.300 -0.122 0.000 0.873 263 M CB 2.389 34.925 32.600 -0.107 0.000 1.727 263 M HN 0.785 nan 8.290 nan 0.000 0.459 264 S N 2.910 118.261 115.700 -0.583 0.000 2.568 264 S HA 0.896 5.366 4.470 -0.001 0.000 0.293 264 S C -1.216 173.207 174.600 -0.295 0.000 1.089 264 S CA -0.717 57.065 58.200 -0.697 0.000 0.945 264 S CB 2.181 64.471 63.200 -1.517 0.000 1.077 264 S HN 0.728 nan 8.310 nan 0.000 0.485 265 I N 0.925 121.423 120.570 -0.120 0.000 2.722 265 I HA 0.684 4.853 4.170 -0.001 0.000 0.292 265 I C -0.252 175.965 176.117 0.167 0.000 1.267 265 I CA -0.138 61.198 61.300 0.060 0.000 1.036 265 I CB 1.696 39.690 38.000 -0.010 0.000 1.281 265 I HN 1.028 nan 8.210 nan 0.000 0.423 266 G N 6.562 115.490 108.800 0.213 0.000 2.332 266 G HA2 0.481 4.440 3.960 -0.001 0.000 0.310 266 G HA3 0.481 4.440 3.960 -0.001 0.000 0.310 266 G C 0.432 175.451 174.900 0.198 0.000 1.123 266 G CA -0.534 44.713 45.100 0.244 0.000 0.873 266 G HN 0.732 nan 8.290 nan 0.000 0.460 267 L N 2.403 123.721 121.223 0.159 0.000 2.551 267 L HA 0.075 4.414 4.340 -0.001 0.000 0.228 267 L C 1.939 178.904 176.870 0.159 0.000 1.153 267 L CA 0.741 55.645 54.840 0.108 0.000 0.851 267 L CB -0.142 41.929 42.059 0.019 0.000 0.959 267 L HN 0.759 nan 8.230 nan 0.000 0.451 268 I N -4.523 116.164 120.570 0.194 0.000 3.914 268 I HA 0.222 4.391 4.170 -0.001 0.000 0.333 268 I C 0.221 176.483 176.117 0.241 0.000 1.449 268 I CA -0.431 61.017 61.300 0.248 0.000 1.135 268 I CB 0.013 38.095 38.000 0.136 0.000 1.073 268 I HN -0.106 nan 8.210 nan 0.000 0.401 269 D N 3.109 123.675 120.400 0.277 0.000 2.358 269 D HA 0.069 4.709 4.640 -0.001 0.000 0.258 269 D C 0.375 176.812 176.300 0.228 0.000 1.223 269 D CA 0.215 54.337 54.000 0.204 0.000 0.886 269 D CB 1.169 42.094 40.800 0.209 0.000 1.120 269 D HN 0.398 nan 8.370 nan 0.000 0.482 270 K N 2.274 122.658 120.400 -0.027 0.000 2.372 270 K HA 0.119 4.438 4.320 -0.001 0.000 0.200 270 K C 1.387 177.951 176.600 -0.061 0.000 1.022 270 K CA -0.206 55.978 56.287 -0.173 0.000 1.125 270 K CB 1.101 33.328 32.500 -0.454 0.000 0.855 270 K HN 0.167 nan 8.250 nan 0.000 0.524 271 V N 0.832 120.668 119.914 -0.130 0.000 2.403 271 V HA -0.065 4.055 4.120 -0.001 0.000 0.239 271 V C 1.020 177.110 176.094 -0.007 0.000 1.041 271 V CA 1.227 63.375 62.300 -0.255 0.000 1.051 271 V CB 0.332 31.604 31.823 -0.918 0.000 0.704 271 V HN 0.338 nan 8.190 nan 0.000 0.472 272 T N -0.338 114.231 114.554 0.025 0.000 3.149 272 T HA 0.451 4.801 4.350 -0.001 0.000 0.373 272 T C -2.807 172.083 174.700 0.317 0.000 1.364 272 T CA -2.075 60.228 62.100 0.339 0.000 1.110 272 T CB 0.866 69.992 68.868 0.430 0.000 1.127 272 T HN 0.097 nan 8.240 nan 0.000 0.576 273 P HA 0.153 nan 4.420 nan 0.000 0.265 273 P C -1.785 175.635 177.300 0.199 0.000 1.193 273 P CA -1.259 62.022 63.100 0.302 0.000 0.765 273 P CB 0.295 32.147 31.700 0.254 0.000 0.823 274 P HA -0.269 nan 4.420 nan 0.000 0.216 274 P C 1.551 179.009 177.300 0.264 0.000 1.154 274 P CA 2.075 65.301 63.100 0.210 0.000 0.865 274 P CB -0.342 31.424 31.700 0.110 0.000 0.789 275 S N -1.248 114.478 115.700 0.044 0.000 2.382 275 S HA -0.181 4.288 4.470 -0.001 0.000 0.228 275 S C 1.977 176.730 174.600 0.254 0.000 1.027 275 S CA 2.021 60.215 58.200 -0.010 0.000 0.991 275 S CB -2.157 60.784 63.200 -0.432 0.000 0.823 275 S HN 0.326 nan 8.310 nan 0.000 0.469 276 T N 0.123 114.792 114.554 0.192 0.000 2.821 276 T HA 0.022 4.371 4.350 -0.001 0.000 0.267 276 T C 1.773 176.607 174.700 0.225 0.000 1.046 276 T CA 1.151 63.371 62.100 0.200 0.000 1.139 276 T CB -0.910 68.021 68.868 0.105 0.000 0.871 276 T HN 0.253 nan 8.240 nan 0.000 0.454 277 V N 0.272 120.330 119.914 0.241 0.000 2.323 277 V HA 0.050 4.169 4.120 -0.001 0.000 0.244 277 V C 2.336 178.530 176.094 0.166 0.000 1.041 277 V CA 1.269 63.675 62.300 0.177 0.000 1.025 277 V CB -0.913 30.991 31.823 0.134 0.000 0.656 277 V HN 0.367 nan 8.190 nan 0.000 0.451 278 F N 0.913 120.958 119.950 0.158 0.000 2.202 278 F HA -0.190 4.336 4.527 -0.000 0.000 0.301 278 F C 2.377 178.321 175.800 0.240 0.000 1.082 278 F CA 1.425 59.544 58.000 0.199 0.000 1.313 278 F CB -0.603 38.506 39.000 0.182 0.000 1.024 278 F HN 0.106 nan 8.300 nan 0.000 0.495 279 A N -0.237 122.834 122.820 0.418 0.000 1.898 279 A HA -0.051 4.269 4.320 -0.001 0.000 0.216 279 A C 2.403 180.131 177.584 0.241 0.000 1.181 279 A CA 1.607 53.786 52.037 0.238 0.000 0.620 279 A CB -1.222 17.887 19.000 0.181 0.000 0.819 279 A HN 0.303 nan 8.150 nan 0.000 0.442 280 A N -1.397 121.536 122.820 0.189 0.000 1.873 280 A HA -0.097 4.223 4.320 -0.001 0.000 0.215 280 A C 2.165 179.835 177.584 0.143 0.000 1.186 280 A CA 1.637 53.756 52.037 0.137 0.000 0.616 280 A CB -0.915 18.138 19.000 0.088 0.000 0.823 280 A HN 0.719 nan 8.150 nan 0.000 0.442 281 Y N 1.397 121.704 120.300 0.012 0.000 2.165 281 Y HA -0.221 4.329 4.550 -0.001 0.000 0.286 281 Y C 2.041 177.937 175.900 -0.006 0.000 1.155 281 Y CA 2.184 60.260 58.100 -0.039 0.000 1.164 281 Y CB -0.209 38.159 38.460 -0.153 0.000 0.978 281 Y HN 0.315 nan 8.280 nan 0.000 0.513 282 N N -0.752 117.978 118.700 0.050 0.000 2.396 282 N HA -0.126 4.614 4.740 -0.001 0.000 0.180 282 N C 1.098 176.475 175.510 -0.223 0.000 1.028 282 N CA 1.317 54.315 53.050 -0.087 0.000 0.893 282 N CB -0.433 38.063 38.487 0.015 0.000 0.967 282 N HN 0.562 nan 8.380 nan 0.000 0.440 283 H N -0.426 118.594 119.070 -0.082 0.000 2.551 283 H HA 0.236 4.791 4.556 -0.001 0.000 0.266 283 H C 0.172 175.456 175.328 -0.073 0.000 0.977 283 H CA -0.080 55.924 56.048 -0.073 0.000 1.163 283 H CB 0.228 29.961 29.762 -0.049 0.000 1.381 283 H HN 0.038 nan 8.280 nan 0.000 0.581 284 L N 1.141 122.330 121.223 -0.055 0.000 2.416 284 L HA 0.076 4.416 4.340 -0.001 0.000 0.272 284 L C 0.533 177.334 176.870 -0.115 0.000 1.161 284 L CA 0.375 55.157 54.840 -0.096 0.000 0.845 284 L CB 0.726 42.672 42.059 -0.188 0.000 1.119 284 L HN 0.261 nan 8.230 nan 0.000 0.464 285 E N 2.654 122.821 120.200 -0.055 0.000 3.037 285 E HA 0.291 4.640 4.350 -0.001 0.000 0.220 285 E C -0.998 175.577 176.600 -0.041 0.000 1.142 285 E CA -0.040 56.331 56.400 -0.048 0.000 0.888 285 E CB 1.083 30.778 29.700 -0.007 0.000 1.329 285 E HN 0.656 nan 8.360 nan 0.000 0.409 286 T N 0.942 115.459 114.554 -0.061 0.000 2.749 286 T HA 0.168 4.518 4.350 -0.001 0.000 0.310 286 T C -1.394 173.284 174.700 -0.037 0.000 1.496 286 T CA -0.752 61.323 62.100 -0.041 0.000 1.006 286 T CB 1.338 70.182 68.868 -0.040 0.000 1.457 286 T HN 0.256 nan 8.240 nan 0.000 0.497 287 K N 1.976 122.371 120.400 -0.007 0.000 2.472 287 K HA 0.286 4.605 4.320 -0.001 0.000 0.280 287 K C -0.364 176.262 176.600 0.043 0.000 1.028 287 K CA 0.414 56.715 56.287 0.025 0.000 1.045 287 K CB 0.050 32.575 32.500 0.041 0.000 0.902 287 K HN 0.637 nan 8.250 nan 0.000 0.478 288 K N 2.073 122.513 120.400 0.067 0.000 2.597 288 K HA 0.330 4.650 4.320 -0.001 0.000 0.282 288 K C -1.777 174.953 176.600 0.217 0.000 0.975 288 K CA -1.105 55.248 56.287 0.110 0.000 0.867 288 K CB 1.673 34.156 32.500 -0.028 0.000 1.465 288 K HN 0.548 nan 8.250 nan 0.000 0.417 289 E N 1.631 122.005 120.200 0.290 0.000 2.335 289 E HA 0.374 4.724 4.350 -0.001 0.000 0.280 289 E C -2.139 174.463 176.600 0.005 0.000 0.918 289 E CA -0.945 55.575 56.400 0.201 0.000 0.765 289 E CB 1.941 31.706 29.700 0.108 0.000 1.218 289 E HN 0.519 nan 8.360 nan 0.000 0.425 290 L N 4.014 125.019 121.223 -0.363 0.000 2.319 290 L HA 0.501 4.841 4.340 -0.001 0.000 0.281 290 L C -1.309 175.322 176.870 -0.399 0.000 1.005 290 L CA -0.560 53.873 54.840 -0.679 0.000 0.828 290 L CB 1.068 42.226 42.059 -1.502 0.000 1.227 290 L HN 0.366 nan 8.230 nan 0.000 0.415 291 K N 4.694 124.930 120.400 -0.274 0.000 2.248 291 K HA 0.466 4.786 4.320 -0.001 0.000 0.281 291 K C -0.984 175.329 176.600 -0.478 0.000 1.054 291 K CA -0.383 55.730 56.287 -0.291 0.000 0.903 291 K CB 1.706 34.217 32.500 0.019 0.000 1.077 291 K HN 0.403 nan 8.250 nan 0.000 0.474 292 V N 4.710 124.292 119.914 -0.553 0.000 2.398 292 V HA 0.322 4.441 4.120 -0.001 0.000 0.286 292 V C -0.958 174.799 176.094 -0.561 0.000 1.026 292 V CA -0.846 61.224 62.300 -0.383 0.000 0.868 292 V CB 0.709 32.447 31.823 -0.143 0.000 0.982 292 V HN 0.514 nan 8.190 nan 0.000 0.443 293 Y N 3.970 124.281 120.300 0.019 0.000 2.338 293 Y HA 0.465 5.014 4.550 -0.001 0.000 0.328 293 Y C 0.992 176.952 175.900 0.100 0.000 0.965 293 Y CA -0.868 57.288 58.100 0.094 0.000 1.208 293 Y CB 1.482 40.000 38.460 0.096 0.000 1.132 293 Y HN 0.598 nan 8.280 nan 0.000 0.469 294 R N 1.497 122.048 120.500 0.085 0.000 2.081 294 R HA -0.145 4.195 4.340 -0.001 0.000 0.235 294 R C 0.241 176.357 176.300 -0.306 0.000 1.131 294 R CA 1.972 57.929 56.100 -0.238 0.000 0.960 294 R CB -0.403 29.549 30.300 -0.580 0.000 0.856 294 R HN 0.722 nan 8.270 nan 0.000 0.436 295 Y N -1.431 118.989 120.300 0.201 0.000 2.458 295 Y HA 0.332 4.882 4.550 -0.001 0.000 0.256 295 Y C -0.343 175.445 175.900 -0.186 0.000 1.159 295 Y CA -0.603 57.496 58.100 -0.003 0.000 1.261 295 Y CB 0.192 38.597 38.460 -0.092 0.000 1.119 295 Y HN -0.148 nan 8.280 nan 0.000 0.524 296 F N -0.721 119.330 119.950 0.168 0.000 2.470 296 F HA 0.677 5.203 4.527 -0.000 0.000 0.329 296 F C 0.988 176.834 175.800 0.077 0.000 1.072 296 F CA -0.921 57.142 58.000 0.104 0.000 0.989 296 F CB 1.282 40.315 39.000 0.055 0.000 1.193 296 F HN -0.092 nan 8.300 nan 0.000 0.481 297 G N -0.802 108.127 108.800 0.215 0.000 3.247 297 G HA2 0.139 4.099 3.960 -0.001 0.000 0.163 297 G HA3 0.139 4.099 3.960 -0.001 0.000 0.163 297 G C -1.258 173.654 174.900 0.020 0.000 1.206 297 G CA -0.379 44.797 45.100 0.126 0.000 0.918 297 G HN 0.573 nan 8.290 nan 0.000 0.625 298 H N 1.482 120.454 119.070 -0.163 0.000 3.045 298 H HA 0.403 4.959 4.556 -0.001 0.000 0.254 298 H C 0.086 175.252 175.328 -0.270 0.000 1.747 298 H CA 0.201 56.002 56.048 -0.413 0.000 1.444 298 H CB -0.666 28.939 29.762 -0.261 0.000 1.778 298 H HN 0.544 nan 8.280 nan 0.000 0.544 299 E N 1.649 121.662 120.200 -0.312 0.000 2.439 299 E HA 0.052 4.402 4.350 -0.001 0.000 0.279 299 E C -1.294 175.410 176.600 0.173 0.000 1.077 299 E CA -1.262 55.152 56.400 0.023 0.000 0.849 299 E CB 0.688 30.477 29.700 0.149 0.000 1.408 299 E HN 0.215 nan 8.360 nan 0.000 0.457 300 Y N 1.613 121.976 120.300 0.106 0.000 2.717 300 Y HA 0.246 4.795 4.550 -0.001 0.000 0.330 300 Y C -0.457 175.433 175.900 -0.017 0.000 1.217 300 Y CA 0.450 58.597 58.100 0.078 0.000 1.506 300 Y CB 0.370 38.867 38.460 0.063 0.000 1.268 300 Y HN 0.360 nan 8.280 nan 0.000 0.561 301 I N 10.054 130.214 120.570 -0.683 0.000 2.390 301 I HA 0.202 4.372 4.170 -0.001 0.000 0.283 301 I C -1.842 173.639 176.117 -1.060 0.000 1.016 301 I CA -2.044 58.638 61.300 -1.029 0.000 1.151 301 I CB 1.593 38.916 38.000 -1.128 0.000 1.293 301 I HN 0.558 nan 8.210 nan 0.000 0.458 302 P HA -0.199 nan 4.420 nan 0.000 0.215 302 P C 1.531 178.617 177.300 -0.356 0.000 1.153 302 P CA 1.188 63.962 63.100 -0.544 0.000 0.853 302 P CB 0.351 31.960 31.700 -0.152 0.000 0.788 303 A N -1.550 121.058 122.820 -0.353 0.000 1.972 303 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 303 A C 2.042 179.560 177.584 -0.111 0.000 1.169 303 A CA 1.164 53.105 52.037 -0.160 0.000 0.635 303 A CB -1.736 17.244 19.000 -0.034 0.000 0.810 303 A HN 0.150 nan 8.150 nan 0.000 0.446 304 F N 0.341 120.041 119.950 -0.417 0.000 2.259 304 F HA -0.063 4.464 4.527 -0.001 0.000 0.298 304 F C 2.283 177.967 175.800 -0.193 0.000 1.088 304 F CA 1.735 59.584 58.000 -0.250 0.000 1.358 304 F CB -0.252 38.535 39.000 -0.356 0.000 1.040 304 F HN 0.315 nan 8.300 nan 0.000 0.505 305 Q N 0.196 119.837 119.800 -0.265 0.000 2.096 305 Q HA -0.169 4.171 4.340 -0.001 0.000 0.204 305 Q C 2.032 177.920 176.000 -0.187 0.000 0.982 305 Q CA 2.754 58.432 55.803 -0.208 0.000 0.850 305 Q CB -0.771 27.907 28.738 -0.099 0.000 0.901 305 Q HN 0.372 nan 8.270 nan 0.000 0.422 306 T N 1.093 115.562 114.554 -0.141 0.000 2.720 306 T HA -0.159 4.191 4.350 -0.001 0.000 0.268 306 T C 1.391 176.023 174.700 -0.113 0.000 1.037 306 T CA 1.520 63.571 62.100 -0.081 0.000 1.144 306 T CB -0.228 68.616 68.868 -0.040 0.000 0.864 306 T HN 0.381 nan 8.240 nan 0.000 0.444 307 E N 1.055 121.124 120.200 -0.219 0.000 2.106 307 E HA -0.109 4.240 4.350 -0.001 0.000 0.192 307 E C 2.232 178.638 176.600 -0.324 0.000 0.984 307 E CA 0.889 57.142 56.400 -0.245 0.000 0.806 307 E CB -0.218 29.294 29.700 -0.313 0.000 0.750 307 E HN 0.542 nan 8.360 nan 0.000 0.458 308 K N 1.284 121.350 120.400 -0.557 0.000 2.057 308 K HA -0.101 4.219 4.320 -0.001 0.000 0.206 308 K C 2.297 178.852 176.600 -0.075 0.000 1.050 308 K CA 0.799 56.806 56.287 -0.466 0.000 0.935 308 K CB -0.103 32.105 32.500 -0.486 0.000 0.715 308 K HN 0.029 nan 8.250 nan 0.000 0.439 309 L N 0.643 121.873 121.223 0.013 0.000 2.056 309 L HA -0.112 4.228 4.340 -0.001 0.000 0.207 309 L C 2.732 179.728 176.870 0.210 0.000 1.078 309 L CA 1.181 56.128 54.840 0.179 0.000 0.749 309 L CB -0.586 41.542 42.059 0.115 0.000 0.901 309 L HN 0.330 nan 8.230 nan 0.000 0.433 310 A N -0.270 122.620 122.820 0.116 0.000 1.933 310 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 310 A C 2.171 179.836 177.584 0.134 0.000 1.175 310 A CA 1.414 53.517 52.037 0.110 0.000 0.628 310 A CB -0.754 18.282 19.000 0.061 0.000 0.814 310 A HN 0.403 nan 8.150 nan 0.000 0.444 311 F N -0.694 119.239 119.950 -0.028 0.000 2.084 311 F HA -0.114 4.412 4.527 -0.000 0.000 0.296 311 F C 1.892 177.777 175.800 0.141 0.000 1.111 311 F CA 1.684 59.679 58.000 -0.008 0.000 1.224 311 F CB -0.230 38.666 39.000 -0.174 0.000 0.991 311 F HN 0.206 nan 8.300 nan 0.000 0.471 312 F N 1.158 121.289 119.950 0.301 0.000 2.234 312 F HA -0.083 4.443 4.527 -0.001 0.000 0.299 312 F C 2.420 178.340 175.800 0.200 0.000 1.087 312 F CA 1.439 59.551 58.000 0.186 0.000 1.340 312 F CB -1.076 37.982 39.000 0.096 0.000 1.031 312 F HN -0.002 nan 8.300 nan 0.000 0.500 313 K N 0.333 120.968 120.400 0.392 0.000 2.057 313 K HA -0.220 4.100 4.320 -0.001 0.000 0.206 313 K C 2.211 178.866 176.600 0.091 0.000 1.050 313 K CA 1.371 57.824 56.287 0.276 0.000 0.935 313 K CB -0.227 32.406 32.500 0.221 0.000 0.715 313 K HN 0.299 nan 8.250 nan 0.000 0.439 314 Q N -0.453 119.318 119.800 -0.049 0.000 2.050 314 Q HA -0.212 4.128 4.340 -0.001 0.000 0.202 314 Q C 1.709 177.511 176.000 -0.330 0.000 0.980 314 Q CA 1.589 57.239 55.803 -0.256 0.000 0.840 314 Q CB -0.021 28.433 28.738 -0.474 0.000 0.898 314 Q HN 0.548 nan 8.270 nan 0.000 0.424 315 H N -0.498 118.505 119.070 -0.111 0.000 2.465 315 H HA 0.073 4.628 4.556 -0.001 0.000 0.289 315 H C 1.994 177.327 175.328 0.009 0.000 1.022 315 H CA 0.904 56.884 56.048 -0.113 0.000 1.340 315 H CB 0.418 30.012 29.762 -0.279 0.000 1.437 315 H HN 0.298 nan 8.280 nan 0.000 0.539 316 L N -0.063 121.280 121.223 0.199 0.000 2.408 316 L HA 0.109 4.449 4.340 -0.001 0.000 0.215 316 L C 0.816 177.773 176.870 0.144 0.000 1.081 316 L CA 0.507 55.464 54.840 0.195 0.000 0.840 316 L CB 0.234 42.471 42.059 0.297 0.000 1.002 316 L HN -0.010 nan 8.230 nan 0.000 0.468 317 K N 0.000 120.477 120.400 0.128 0.000 2.780 317 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 317 K CA 0.000 56.325 56.287 0.064 0.000 0.838 317 K CB 0.000 32.536 32.500 0.060 0.000 1.064 317 K HN 0.000 nan 8.250 nan 0.000 0.543