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 1pwy_1_E DATA FIRST_RESID 2 DATA SEQUENCE ENGYTYEDYK NTAEWLLSHT KHRPQVAIIC GSGLGGLTDK LTQAQIFDYS DATA SEQUENCE EIPNFPRSTV PGHAGRLVFG FLNGRACVMM QGRFHMYEGY PLWKVTFPVR DATA SEQUENCE VFHLLGVDTL VVTNAAGGLN PKFEVGDIML IRDHINLPGF SGQNPLRGPN DATA SEQUENCE DERFGDRFPA MSDAYDRTMR QRALSTWKQM GEQRELQEGT YVMVAGPSFE DATA SEQUENCE TVAECRVLQK LGADAVGMST VPEVIVARHC GLRVFGFSLI TNKVIMDYES DATA SEQUENCE LEKANHEEVL AAGKQAAQKL EQFVSILMAS IPLPDKAS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.658 176.600 0.097 0.000 1.382 2 E CA 0.000 56.469 56.400 0.116 0.000 0.976 2 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 3 N N 0.305 118.920 118.700 -0.141 0.000 2.174 3 N HA -0.034 4.706 4.740 0.000 0.000 0.215 3 N C 1.113 175.877 175.510 -1.242 0.000 1.322 3 N CA 2.451 55.153 53.050 -0.581 0.000 0.880 3 N CB 0.244 38.335 38.487 -0.660 0.000 1.090 3 N HN 0.723 nan 8.380 nan 0.000 0.436 4 G N -0.479 107.441 108.800 -1.465 0.000 2.990 4 G HA2 -0.317 3.643 3.960 0.000 0.000 0.225 4 G HA3 -0.317 3.643 3.960 0.000 0.000 0.225 4 G C -0.048 174.283 174.900 -0.948 0.000 1.304 4 G CA 0.795 44.782 45.100 -1.855 0.000 0.816 4 G HN 0.590 nan 8.290 nan 0.000 0.528 5 Y N 1.869 121.877 120.300 -0.486 0.000 2.458 5 Y HA 0.601 5.151 4.550 0.000 0.000 0.322 5 Y C 1.159 176.965 175.900 -0.157 0.000 1.259 5 Y CA 0.120 58.024 58.100 -0.327 0.000 1.302 5 Y CB 1.549 39.687 38.460 -0.537 0.000 1.314 5 Y HN 0.451 nan 8.280 nan 0.000 0.509 6 T N -3.024 111.586 114.554 0.093 0.000 2.942 6 T HA 0.183 4.533 4.350 0.000 0.000 0.289 6 T C 0.405 175.323 174.700 0.363 0.000 1.044 6 T CA -0.633 61.582 62.100 0.191 0.000 1.023 6 T CB 0.757 69.692 68.868 0.112 0.000 1.123 6 T HN 0.682 nan 8.240 nan 0.000 0.512 7 Y N 1.409 121.927 120.300 0.363 0.000 2.151 7 Y HA -0.145 4.405 4.550 0.000 0.000 0.284 7 Y C 2.193 178.303 175.900 0.349 0.000 1.166 7 Y CA 2.136 60.517 58.100 0.469 0.000 1.163 7 Y CB -0.305 38.283 38.460 0.214 0.000 0.974 7 Y HN 0.827 nan 8.280 nan 0.000 0.511 8 E N -0.020 120.376 120.200 0.327 0.000 2.338 8 E HA -0.166 4.184 4.350 0.000 0.000 0.197 8 E C 1.604 178.268 176.600 0.107 0.000 1.007 8 E CA 1.150 57.668 56.400 0.196 0.000 0.849 8 E CB -0.161 29.645 29.700 0.177 0.000 0.774 8 E HN 0.519 nan 8.360 nan 0.000 0.506 9 D N -0.371 120.079 120.400 0.084 0.000 2.097 9 D HA -0.133 4.507 4.640 0.000 0.000 0.197 9 D C 1.532 177.846 176.300 0.023 0.000 0.984 9 D CA 1.062 55.082 54.000 0.033 0.000 0.826 9 D CB -0.191 40.618 40.800 0.015 0.000 0.973 9 D HN 0.283 nan 8.370 nan 0.000 0.460 10 Y N 1.441 121.781 120.300 0.067 0.000 2.133 10 Y HA -0.097 4.453 4.550 0.000 0.000 0.287 10 Y C 2.454 178.270 175.900 -0.140 0.000 1.134 10 Y CA 0.906 58.948 58.100 -0.097 0.000 1.133 10 Y CB -0.419 37.973 38.460 -0.113 0.000 0.987 10 Y HN -0.154 nan 8.280 nan 0.000 0.502 11 K N 0.633 120.993 120.400 -0.067 0.000 1.988 11 K HA -0.310 4.010 4.320 0.000 0.000 0.221 11 K C 1.784 178.422 176.600 0.062 0.000 1.053 11 K CA 2.304 58.561 56.287 -0.049 0.000 0.959 11 K CB -0.444 32.064 32.500 0.014 0.000 0.728 11 K HN 0.259 nan 8.250 nan 0.000 0.447 12 N N -0.187 118.566 118.700 0.090 0.000 2.049 12 N HA -0.174 4.566 4.740 0.000 0.000 0.198 12 N C 1.730 177.333 175.510 0.155 0.000 1.030 12 N CA 2.392 55.516 53.050 0.123 0.000 0.870 12 N CB -0.709 37.842 38.487 0.106 0.000 1.045 12 N HN 0.264 nan 8.380 nan 0.000 0.434 13 T N 0.024 114.660 114.554 0.137 0.000 2.746 13 T HA -0.060 4.290 4.350 0.000 0.000 0.267 13 T C 1.864 176.680 174.700 0.193 0.000 1.039 13 T CA 1.266 63.460 62.100 0.157 0.000 1.142 13 T CB -0.465 68.536 68.868 0.222 0.000 0.866 13 T HN 0.383 nan 8.240 nan 0.000 0.444 14 A N 1.664 124.563 122.820 0.132 0.000 1.845 14 A HA -0.161 4.159 4.320 0.000 0.000 0.215 14 A C 2.170 179.846 177.584 0.153 0.000 1.195 14 A CA 1.819 53.935 52.037 0.132 0.000 0.616 14 A CB -0.695 18.348 19.000 0.072 0.000 0.832 14 A HN 0.567 nan 8.150 nan 0.000 0.443 15 E N -1.668 118.617 120.200 0.142 0.000 2.097 15 E HA -0.278 4.072 4.350 0.000 0.000 0.196 15 E C 1.806 178.521 176.600 0.192 0.000 1.000 15 E CA 1.528 58.010 56.400 0.136 0.000 0.804 15 E CB -0.293 29.483 29.700 0.127 0.000 0.740 15 E HN 0.853 nan 8.360 nan 0.000 0.454 16 W N 1.368 122.691 121.300 0.037 0.000 2.358 16 W HA -0.172 4.488 4.660 -0.000 0.000 0.303 16 W C 1.809 178.327 176.519 -0.003 0.000 1.208 16 W CA 1.146 58.510 57.345 0.033 0.000 1.274 16 W CB -0.172 29.250 29.460 -0.064 0.000 1.138 16 W HN -0.030 nan 8.180 nan 0.000 0.515 17 L N -0.022 121.466 121.223 0.441 0.000 2.012 17 L HA -0.289 4.051 4.340 0.000 0.000 0.210 17 L C 2.449 179.223 176.870 -0.160 0.000 1.073 17 L CA 0.880 55.784 54.840 0.107 0.000 0.748 17 L CB -1.067 41.068 42.059 0.126 0.000 0.891 17 L HN 0.080 nan 8.230 nan 0.000 0.431 18 L N -0.106 121.091 121.223 -0.043 0.000 1.970 18 L HA -0.202 4.139 4.340 0.000 0.000 0.212 18 L C 2.674 179.485 176.870 -0.098 0.000 1.071 18 L CA 2.230 57.028 54.840 -0.071 0.000 0.751 18 L CB -1.474 40.581 42.059 -0.006 0.000 0.889 18 L HN 0.396 nan 8.230 nan 0.000 0.432 19 S N -2.132 113.527 115.700 -0.068 0.000 2.805 19 S HA -0.116 4.354 4.470 0.000 0.000 0.230 19 S C 1.007 175.394 174.600 -0.356 0.000 0.968 19 S CA 0.707 58.821 58.200 -0.143 0.000 0.976 19 S CB -0.679 62.471 63.200 -0.084 0.000 0.787 19 S HN 0.591 nan 8.310 nan 0.000 0.533 20 H N -0.770 118.065 119.070 -0.392 0.000 3.540 20 H HA 0.365 4.921 4.556 0.000 0.000 0.259 20 H C -0.082 175.200 175.328 -0.077 0.000 1.197 20 H CA 0.202 56.024 56.048 -0.377 0.000 1.136 20 H CB 1.292 30.538 29.762 -0.860 0.000 1.605 20 H HN 0.406 nan 8.280 nan 0.000 0.657 21 T N 0.198 114.710 114.554 -0.071 0.000 2.928 21 T HA 0.256 4.606 4.350 0.000 0.000 0.296 21 T C 0.500 175.184 174.700 -0.026 0.000 1.000 21 T CA -0.767 61.324 62.100 -0.014 0.000 0.989 21 T CB 0.938 69.592 68.868 -0.358 0.000 1.005 21 T HN 0.261 nan 8.240 nan 0.000 0.442 22 K N 2.905 123.316 120.400 0.017 0.000 2.211 22 K HA 0.037 4.357 4.320 0.000 0.000 0.203 22 K C 0.841 177.389 176.600 -0.085 0.000 1.050 22 K CA 1.094 57.332 56.287 -0.082 0.000 0.945 22 K CB -0.370 32.042 32.500 -0.146 0.000 0.732 22 K HN 0.668 nan 8.250 nan 0.000 0.451 23 H N 0.861 119.899 119.070 -0.053 0.000 2.690 23 H HA 0.261 4.817 4.556 0.000 0.000 0.365 23 H C -0.489 174.830 175.328 -0.015 0.000 1.142 23 H CA -0.306 55.725 56.048 -0.029 0.000 1.417 23 H CB 0.744 30.442 29.762 -0.107 0.000 1.446 23 H HN -0.080 nan 8.280 nan 0.000 0.599 24 R N 2.707 123.310 120.500 0.172 0.000 2.467 24 R HA 0.244 4.584 4.340 0.000 0.000 0.299 24 R C -2.548 173.847 176.300 0.158 0.000 1.120 24 R CA -1.576 54.603 56.100 0.132 0.000 0.940 24 R CB 1.091 31.447 30.300 0.093 0.000 1.161 24 R HN 0.490 nan 8.270 nan 0.000 0.506 25 P HA 0.127 nan 4.420 nan 0.000 0.278 25 P C -0.792 176.545 177.300 0.060 0.000 1.258 25 P CA -0.245 62.912 63.100 0.094 0.000 0.811 25 P CB 1.684 33.397 31.700 0.021 0.000 1.063 26 Q N 0.385 120.211 119.800 0.043 0.000 2.342 26 Q HA 0.159 4.499 4.340 0.000 0.000 0.261 26 Q C -0.605 175.405 176.000 0.017 0.000 0.841 26 Q CA 0.482 56.312 55.803 0.045 0.000 0.969 26 Q CB 0.904 29.683 28.738 0.069 0.000 1.136 26 Q HN 0.278 nan 8.270 nan 0.000 0.528 27 V N 1.807 121.710 119.914 -0.018 0.000 2.448 27 V HA 0.697 4.817 4.120 0.000 0.000 0.295 27 V C -0.541 175.447 176.094 -0.177 0.000 1.025 27 V CA -0.640 61.632 62.300 -0.047 0.000 0.859 27 V CB 1.364 33.189 31.823 0.003 0.000 0.988 27 V HN 0.275 nan 8.190 nan 0.000 0.431 28 A N 6.381 129.070 122.820 -0.218 0.000 2.288 28 A HA 0.886 5.206 4.320 0.000 0.000 0.320 28 A C -0.691 176.747 177.584 -0.242 0.000 1.217 28 A CA -0.459 51.324 52.037 -0.424 0.000 0.840 28 A CB 0.517 19.222 19.000 -0.492 0.000 1.179 28 A HN 0.778 nan 8.150 nan 0.000 0.504 29 I N 3.301 123.724 120.570 -0.245 0.000 2.436 29 I HA 0.357 4.527 4.170 0.000 0.000 0.289 29 I C -0.785 175.280 176.117 -0.086 0.000 1.010 29 I CA -0.330 60.880 61.300 -0.150 0.000 1.098 29 I CB 1.811 39.732 38.000 -0.132 0.000 1.266 29 I HN 0.506 nan 8.210 nan 0.000 0.434 30 I N 5.476 126.011 120.570 -0.059 0.000 2.328 30 I HA 0.282 4.452 4.170 0.000 0.000 0.287 30 I C -0.308 175.785 176.117 -0.041 0.000 1.012 30 I CA -0.462 60.818 61.300 -0.033 0.000 1.195 30 I CB 1.208 39.183 38.000 -0.042 0.000 1.350 30 I HN 0.547 nan 8.210 nan 0.000 0.464 31 C N 5.513 124.801 119.300 -0.021 0.000 2.514 31 C HA 0.483 4.943 4.460 0.000 0.000 0.392 31 C C 1.398 176.404 174.990 0.027 0.000 1.294 31 C CA -0.559 58.461 59.018 0.004 0.000 1.957 31 C CB -0.130 27.618 27.740 0.013 0.000 2.541 31 C HN 0.938 nan 8.230 nan 0.000 0.569 32 G N 1.751 110.582 108.800 0.052 0.000 2.525 32 G HA2 0.351 4.311 3.960 0.000 0.000 0.276 32 G HA3 0.351 4.311 3.960 0.000 0.000 0.276 32 G C 0.058 175.033 174.900 0.124 0.000 1.388 32 G CA -0.230 44.926 45.100 0.094 0.000 1.050 32 G HN 0.828 nan 8.290 nan 0.000 0.520 33 S N -0.880 114.922 115.700 0.170 0.000 2.465 33 S HA 0.431 4.902 4.470 0.000 0.000 0.280 33 S C 1.291 175.986 174.600 0.158 0.000 1.232 33 S CA 0.802 59.112 58.200 0.182 0.000 1.066 33 S CB -0.188 63.147 63.200 0.224 0.000 0.929 33 S HN 2.229 nan 8.310 nan 0.000 0.494 34 G N 3.750 112.630 108.800 0.134 0.000 2.143 34 G HA2 -0.180 3.780 3.960 0.000 0.000 0.249 34 G HA3 -0.180 3.780 3.960 0.000 0.000 0.249 34 G C 0.299 175.251 174.900 0.086 0.000 0.981 34 G CA 0.405 45.570 45.100 0.108 0.000 0.665 34 G HN 0.804 nan 8.290 nan 0.000 0.528 35 L N -0.056 121.216 121.223 0.082 0.000 3.016 35 L HA 0.359 4.699 4.340 0.000 0.000 0.267 35 L C 2.383 179.282 176.870 0.047 0.000 1.182 35 L CA 0.436 55.314 54.840 0.064 0.000 0.997 35 L CB 0.312 42.411 42.059 0.066 0.000 1.354 35 L HN 0.186 nan 8.230 nan 0.000 0.569 36 G N 0.497 109.328 108.800 0.050 0.000 2.470 36 G HA2 -0.168 3.792 3.960 0.000 0.000 0.220 36 G HA3 -0.168 3.792 3.960 0.000 0.000 0.220 36 G C 1.548 176.461 174.900 0.022 0.000 1.121 36 G CA 0.764 45.884 45.100 0.033 0.000 0.766 36 G HN 0.451 nan 8.290 nan 0.000 0.553 37 G N 1.193 110.011 108.800 0.030 0.000 2.507 37 G HA2 -0.264 3.696 3.960 0.000 0.000 0.221 37 G HA3 -0.264 3.696 3.960 0.000 0.000 0.221 37 G C 1.696 176.606 174.900 0.018 0.000 1.119 37 G CA 0.753 45.868 45.100 0.025 0.000 0.751 37 G HN 0.454 nan 8.290 nan 0.000 0.574 38 L N 1.276 122.509 121.223 0.016 0.000 2.270 38 L HA -0.174 4.166 4.340 0.000 0.000 0.217 38 L C 3.265 180.135 176.870 -0.001 0.000 1.107 38 L CA 1.746 56.591 54.840 0.009 0.000 0.772 38 L CB -0.573 41.486 42.059 0.000 0.000 0.902 38 L HN 0.470 nan 8.230 nan 0.000 0.439 39 T N -4.881 109.668 114.554 -0.007 0.000 2.929 39 T HA -0.182 4.168 4.350 0.000 0.000 0.271 39 T C 1.333 176.030 174.700 -0.005 0.000 1.085 39 T CA 1.297 63.386 62.100 -0.018 0.000 1.125 39 T CB -0.327 68.526 68.868 -0.025 0.000 0.874 39 T HN 0.246 nan 8.240 nan 0.000 0.494 40 D N 1.528 121.932 120.400 0.006 0.000 2.277 40 D HA 0.058 4.699 4.640 0.000 0.000 0.208 40 D C 1.771 178.085 176.300 0.023 0.000 0.962 40 D CA 0.702 54.711 54.000 0.014 0.000 0.865 40 D CB -0.105 40.704 40.800 0.016 0.000 0.939 40 D HN 0.494 nan 8.370 nan 0.000 0.510 41 K N -0.049 120.365 120.400 0.024 0.000 2.505 41 K HA 0.149 4.469 4.320 0.000 0.000 0.192 41 K C 0.337 176.966 176.600 0.049 0.000 1.025 41 K CA 0.056 56.365 56.287 0.035 0.000 1.086 41 K CB 0.520 33.041 32.500 0.034 0.000 0.840 41 K HN 0.112 nan 8.250 nan 0.000 0.514 42 L N 1.151 122.399 121.223 0.043 0.000 2.360 42 L HA 0.246 4.586 4.340 0.000 0.000 0.271 42 L C 0.507 177.437 176.870 0.100 0.000 1.057 42 L CA -0.707 54.172 54.840 0.065 0.000 0.803 42 L CB 1.535 43.600 42.059 0.009 0.000 1.207 42 L HN 0.053 nan 8.230 nan 0.000 0.445 43 T N -1.565 113.101 114.554 0.187 0.000 2.885 43 T HA 0.345 4.695 4.350 0.000 0.000 0.285 43 T C -0.081 174.824 174.700 0.343 0.000 1.019 43 T CA -0.637 61.598 62.100 0.225 0.000 1.010 43 T CB 1.847 70.845 68.868 0.217 0.000 1.022 43 T HN 0.513 nan 8.240 nan 0.000 0.466 44 Q N -1.311 118.656 119.800 0.279 0.000 2.494 44 Q HA -0.170 4.170 4.340 0.000 0.000 0.266 44 Q C 0.492 176.644 176.000 0.255 0.000 1.053 44 Q CA 0.933 56.937 55.803 0.334 0.000 1.029 44 Q CB -2.699 26.391 28.738 0.586 0.000 1.423 44 Q HN 1.329 nan 8.270 nan 0.000 0.516 45 A N 0.679 123.562 122.820 0.103 0.000 2.565 45 A HA 0.213 4.533 4.320 0.000 0.000 0.237 45 A C 0.437 178.010 177.584 -0.019 0.000 1.053 45 A CA 0.658 52.685 52.037 -0.017 0.000 0.755 45 A CB 0.274 19.268 19.000 -0.009 0.000 0.980 45 A HN 0.290 nan 8.150 nan 0.000 0.506 46 Q N 1.953 121.703 119.800 -0.084 0.000 2.303 46 Q HA 0.534 4.874 4.340 0.000 0.000 0.267 46 Q C -1.377 174.605 176.000 -0.030 0.000 1.011 46 Q CA -0.332 55.432 55.803 -0.065 0.000 0.740 46 Q CB 1.060 29.783 28.738 -0.025 0.000 1.250 46 Q HN 0.758 nan 8.270 nan 0.000 0.458 47 I N 3.392 123.885 120.570 -0.128 0.000 2.440 47 I HA 0.378 4.548 4.170 0.000 0.000 0.294 47 I C -0.724 175.264 176.117 -0.215 0.000 0.995 47 I CA -0.417 60.838 61.300 -0.076 0.000 1.306 47 I CB 0.758 38.711 38.000 -0.078 0.000 1.407 47 I HN 0.512 nan 8.210 nan 0.000 0.501 48 F N 3.096 123.079 119.950 0.055 0.000 2.536 48 F HA 0.300 4.828 4.527 0.000 0.000 0.322 48 F C -0.059 175.707 175.800 -0.057 0.000 1.144 48 F CA -0.905 57.138 58.000 0.072 0.000 0.924 48 F CB 1.440 40.550 39.000 0.184 0.000 1.181 48 F HN 0.371 nan 8.300 nan 0.000 0.438 49 D N 3.204 123.664 120.400 0.100 0.000 2.351 49 D HA 0.010 4.650 4.640 0.000 0.000 0.251 49 D C 0.871 177.177 176.300 0.009 0.000 1.137 49 D CA 0.080 54.053 54.000 -0.045 0.000 0.879 49 D CB 0.965 41.761 40.800 -0.006 0.000 1.181 49 D HN 0.449 nan 8.370 nan 0.000 0.448 50 Y N 1.745 122.033 120.300 -0.021 0.000 2.096 50 Y HA -0.316 4.234 4.550 0.000 0.000 0.278 50 Y C 2.554 178.472 175.900 0.031 0.000 1.192 50 Y CA 0.884 58.945 58.100 -0.065 0.000 1.143 50 Y CB -1.233 37.362 38.460 0.225 0.000 0.963 50 Y HN 0.346 nan 8.280 nan 0.000 0.505 51 S N 0.335 116.167 115.700 0.219 0.000 2.393 51 S HA -0.340 4.130 4.470 0.000 0.000 0.235 51 S C 1.687 176.327 174.600 0.067 0.000 1.061 51 S CA 2.049 60.330 58.200 0.134 0.000 1.129 51 S CB -0.843 62.414 63.200 0.096 0.000 1.011 51 S HN 0.807 nan 8.310 nan 0.000 0.436 52 E N 1.213 121.449 120.200 0.060 0.000 2.478 52 E HA 0.073 4.423 4.350 0.000 0.000 0.198 52 E C 0.147 176.616 176.600 -0.218 0.000 1.046 52 E CA 0.250 56.664 56.400 0.024 0.000 0.870 52 E CB -0.445 29.354 29.700 0.165 0.000 0.818 52 E HN 0.515 nan 8.360 nan 0.000 0.527 53 I N 2.175 122.589 120.570 -0.260 0.000 2.371 53 I HA 0.095 4.265 4.170 0.000 0.000 0.290 53 I C -1.610 174.260 176.117 -0.411 0.000 1.028 53 I CA -2.393 58.551 61.300 -0.593 0.000 1.345 53 I CB 1.012 38.845 38.000 -0.278 0.000 1.407 53 I HN -0.243 nan 8.210 nan 0.000 0.501 54 P HA -0.252 nan 4.420 nan 0.000 0.225 54 P C 0.475 177.717 177.300 -0.096 0.000 1.154 54 P CA 2.028 64.919 63.100 -0.347 0.000 0.933 54 P CB 0.119 31.583 31.700 -0.394 0.000 0.790 55 N N -4.496 114.225 118.700 0.034 0.000 2.159 55 N HA 0.149 4.889 4.740 0.000 0.000 0.217 55 N C -0.227 175.135 175.510 -0.247 0.000 1.223 55 N CA -0.345 52.663 53.050 -0.071 0.000 0.896 55 N CB -0.058 38.369 38.487 -0.099 0.000 1.064 55 N HN -0.014 nan 8.380 nan 0.000 0.518 56 F N 2.523 122.438 119.950 -0.059 0.000 2.612 56 F HA 0.057 4.584 4.527 0.000 0.000 0.389 56 F C -1.735 173.984 175.800 -0.134 0.000 1.055 56 F CA -1.366 56.644 58.000 0.016 0.000 1.232 56 F CB 0.378 39.488 39.000 0.184 0.000 1.044 56 F HN -0.056 nan 8.300 nan 0.000 0.560 57 P HA 0.021 nan 4.420 nan 0.000 0.264 57 P C -0.327 176.975 177.300 0.003 0.000 1.193 57 P CA 0.107 62.991 63.100 -0.360 0.000 0.763 57 P CB 0.538 31.554 31.700 -1.139 0.000 0.810 58 R N 1.745 122.331 120.500 0.142 0.000 2.574 58 R HA 0.427 4.767 4.340 0.000 0.000 0.266 58 R C 0.183 176.726 176.300 0.405 0.000 1.157 58 R CA -0.313 55.973 56.100 0.310 0.000 1.187 58 R CB 0.490 30.900 30.300 0.185 0.000 1.179 58 R HN 0.501 nan 8.270 nan 0.000 0.600 59 S N -0.823 115.137 115.700 0.434 0.000 2.758 59 S HA 0.326 4.796 4.470 0.000 0.000 0.292 59 S C 0.326 175.054 174.600 0.212 0.000 1.131 59 S CA -0.755 57.721 58.200 0.460 0.000 0.997 59 S CB 1.630 65.102 63.200 0.454 0.000 1.111 59 S HN 0.773 nan 8.310 nan 0.000 0.552 60 T N -2.002 112.640 114.554 0.147 0.000 3.405 60 T HA 0.286 4.636 4.350 0.000 0.000 0.282 60 T C 1.446 176.126 174.700 -0.033 0.000 1.198 60 T CA -0.171 61.930 62.100 0.002 0.000 0.959 60 T CB -0.793 68.030 68.868 -0.076 0.000 2.368 60 T HN 0.150 nan 8.240 nan 0.000 0.519 61 V N 3.541 123.420 119.914 -0.058 0.000 2.282 61 V HA -0.088 4.032 4.120 0.000 0.000 0.249 61 V C -0.216 175.558 176.094 -0.533 0.000 1.057 61 V CA 2.357 64.568 62.300 -0.148 0.000 1.032 61 V CB -1.725 30.093 31.823 -0.007 0.000 0.645 61 V HN 0.765 nan 8.190 nan 0.000 0.447 62 P HA -0.143 nan 4.420 nan 0.000 0.223 62 P C 1.746 178.873 177.300 -0.288 0.000 1.144 62 P CA 1.721 64.647 63.100 -0.291 0.000 0.783 62 P CB -0.370 31.351 31.700 0.035 0.000 0.771 63 G N 1.627 110.315 108.800 -0.187 0.000 2.596 63 G HA2 -0.279 3.681 3.960 0.000 0.000 0.223 63 G HA3 -0.279 3.681 3.960 0.000 0.000 0.223 63 G C 0.937 175.828 174.900 -0.014 0.000 1.120 63 G CA 1.193 46.283 45.100 -0.016 0.000 0.752 63 G HN 0.520 nan 8.290 nan 0.000 0.596 64 H N -0.997 118.118 119.070 0.075 0.000 3.383 64 H HA 0.583 5.139 4.556 0.000 0.000 0.283 64 H C 0.459 175.810 175.328 0.038 0.000 1.218 64 H CA -1.187 54.889 56.048 0.046 0.000 1.223 64 H CB -0.803 28.986 29.762 0.045 0.000 1.352 64 H HN 0.401 nan 8.280 nan 0.000 0.654 65 A N -0.134 122.785 122.820 0.166 0.000 1.959 65 A HA 0.497 4.818 4.320 0.000 0.000 0.239 65 A C 0.141 177.745 177.584 0.032 0.000 1.707 65 A CA -0.293 51.814 52.037 0.116 0.000 1.784 65 A CB -0.427 18.689 19.000 0.194 0.000 0.844 65 A HN 0.828 nan 8.150 nan 0.000 0.888 66 G N 1.657 110.408 108.800 -0.083 0.000 3.025 66 G HA2 0.564 4.524 3.960 0.000 0.000 0.305 66 G HA3 0.564 4.524 3.960 0.000 0.000 0.305 66 G C -0.603 173.783 174.900 -0.856 0.000 1.568 66 G CA -0.230 44.693 45.100 -0.295 0.000 0.916 66 G HN 1.030 nan 8.290 nan 0.000 0.502 67 R N 1.413 121.418 120.500 -0.825 0.000 2.764 67 R HA 0.703 5.043 4.340 0.000 0.000 0.270 67 R C -2.430 173.629 176.300 -0.402 0.000 1.014 67 R CA -1.140 54.534 56.100 -0.710 0.000 0.904 67 R CB 1.562 31.692 30.300 -0.284 0.000 1.236 67 R HN 0.341 nan 8.270 nan 0.000 0.466 68 L N 1.428 122.559 121.223 -0.153 0.000 2.298 68 L HA 0.478 4.818 4.340 0.000 0.000 0.284 68 L C -1.244 175.659 176.870 0.055 0.000 1.013 68 L CA -0.630 54.222 54.840 0.019 0.000 0.824 68 L CB 1.873 43.968 42.059 0.061 0.000 1.221 68 L HN 0.475 nan 8.230 nan 0.000 0.418 69 V N 5.491 125.363 119.914 -0.070 0.000 2.378 69 V HA 0.394 4.514 4.120 0.000 0.000 0.288 69 V C -0.470 175.507 176.094 -0.195 0.000 1.016 69 V CA -0.524 61.755 62.300 -0.035 0.000 0.840 69 V CB 1.010 32.796 31.823 -0.061 0.000 0.994 69 V HN 0.426 nan 8.190 nan 0.000 0.431 70 F N 3.679 123.532 119.950 -0.162 0.000 2.421 70 F HA 0.713 5.240 4.527 -0.000 0.000 0.358 70 F C 1.031 176.456 175.800 -0.626 0.000 1.115 70 F CA 0.222 57.992 58.000 -0.384 0.000 1.160 70 F CB 1.337 40.074 39.000 -0.437 0.000 1.123 70 F HN 0.625 nan 8.300 nan 0.000 0.508 71 G N 1.848 110.405 108.800 -0.405 0.000 3.377 71 G HA2 0.636 4.596 3.960 0.000 0.000 0.182 71 G HA3 0.636 4.596 3.960 0.000 0.000 0.182 71 G C -1.726 172.838 174.900 -0.560 0.000 1.166 71 G CA -0.401 44.477 45.100 -0.371 0.000 0.771 71 G HN 0.219 nan 8.290 nan 0.000 0.701 72 F N -0.484 119.508 119.950 0.070 0.000 2.749 72 F HA 0.492 5.019 4.527 -0.000 0.000 0.339 72 F C -1.084 174.742 175.800 0.044 0.000 1.211 72 F CA -0.509 57.539 58.000 0.080 0.000 1.099 72 F CB 2.003 41.065 39.000 0.103 0.000 1.359 72 F HN 0.301 nan 8.300 nan 0.000 0.549 73 L N 4.107 125.456 121.223 0.210 0.000 2.325 73 L HA 0.529 4.869 4.340 0.000 0.000 0.281 73 L C 0.449 177.392 176.870 0.122 0.000 1.004 73 L CA -0.363 54.553 54.840 0.127 0.000 0.823 73 L CB 1.277 43.376 42.059 0.066 0.000 1.236 73 L HN 0.614 nan 8.230 nan 0.000 0.415 74 N N 4.378 123.138 118.700 0.100 0.000 2.698 74 N HA -0.203 4.537 4.740 0.000 0.000 0.258 74 N C 0.633 176.187 175.510 0.073 0.000 0.978 74 N CA 1.404 54.500 53.050 0.077 0.000 0.777 74 N CB -0.831 37.699 38.487 0.071 0.000 0.907 74 N HN 1.238 nan 8.380 nan 0.000 0.543 75 G N -0.457 108.387 108.800 0.073 0.000 2.248 75 G HA2 -0.255 3.705 3.960 0.000 0.000 0.263 75 G HA3 -0.255 3.705 3.960 0.000 0.000 0.263 75 G C -0.159 174.793 174.900 0.087 0.000 1.082 75 G CA 0.354 45.486 45.100 0.052 0.000 0.863 75 G HN 0.754 nan 8.290 nan 0.000 0.495 76 R N -0.875 119.716 120.500 0.152 0.000 2.561 76 R HA 0.674 5.014 4.340 0.000 0.000 0.266 76 R C -0.078 176.394 176.300 0.287 0.000 1.091 76 R CA 0.185 56.389 56.100 0.174 0.000 0.927 76 R CB 1.037 31.410 30.300 0.121 0.000 1.240 76 R HN 1.123 nan 8.270 nan 0.000 0.449 77 A N 3.117 126.110 122.820 0.289 0.000 2.410 77 A HA 0.373 4.693 4.320 0.000 0.000 0.292 77 A C -0.058 177.565 177.584 0.065 0.000 1.232 77 A CA -0.179 52.022 52.037 0.274 0.000 0.893 77 A CB -0.412 18.756 19.000 0.279 0.000 1.131 77 A HN 0.724 nan 8.150 nan 0.000 0.530 78 C N 0.782 120.060 119.300 -0.037 0.000 2.380 78 C HA 0.799 5.259 4.460 0.000 0.000 0.393 78 C C 0.398 175.208 174.990 -0.300 0.000 1.284 78 C CA -0.103 58.828 59.018 -0.145 0.000 2.033 78 C CB 1.596 29.263 27.740 -0.122 0.000 2.165 78 C HN 0.929 nan 8.230 nan 0.000 0.540 79 V N 2.579 122.212 119.914 -0.468 0.000 2.777 79 V HA 0.357 4.477 4.120 0.000 0.000 0.267 79 V C -0.925 174.784 176.094 -0.641 0.000 1.031 79 V CA -0.120 61.675 62.300 -0.842 0.000 0.921 79 V CB 0.802 31.869 31.823 -1.260 0.000 1.055 79 V HN 0.929 nan 8.190 nan 0.000 0.485 80 M N 6.031 125.374 119.600 -0.427 0.000 2.274 80 M HA 0.612 5.092 4.480 0.000 0.000 0.344 80 M C -0.290 175.912 176.300 -0.163 0.000 1.161 80 M CA -0.225 54.928 55.300 -0.245 0.000 1.126 80 M CB 1.606 34.112 32.600 -0.156 0.000 1.522 80 M HN 0.780 nan 8.290 nan 0.000 0.461 81 M N 4.176 123.751 119.600 -0.041 0.000 2.085 81 M HA 0.312 4.792 4.480 0.000 0.000 0.309 81 M C -1.387 174.944 176.300 0.052 0.000 0.947 81 M CA -0.395 54.961 55.300 0.092 0.000 0.918 81 M CB 1.180 33.894 32.600 0.190 0.000 1.504 81 M HN 0.657 nan 8.290 nan 0.000 0.420 82 Q N 4.269 124.095 119.800 0.042 0.000 2.390 82 Q HA 0.540 4.880 4.340 0.000 0.000 0.249 82 Q C -0.305 175.726 176.000 0.051 0.000 0.996 82 Q CA 0.247 56.061 55.803 0.018 0.000 0.899 82 Q CB 0.997 29.722 28.738 -0.021 0.000 1.216 82 Q HN 1.069 nan 8.270 nan 0.000 0.465 83 G N 3.745 112.583 108.800 0.062 0.000 2.897 83 G HA2 -0.209 3.751 3.960 0.000 0.000 0.436 83 G HA3 -0.209 3.751 3.960 0.000 0.000 0.436 83 G C -0.521 174.372 174.900 -0.011 0.000 1.079 83 G CA -0.179 44.974 45.100 0.089 0.000 1.090 83 G HN 0.774 nan 8.290 nan 0.000 0.480 84 R N 0.629 121.063 120.500 -0.110 0.000 2.580 84 R HA 0.803 5.143 4.340 0.000 0.000 0.267 84 R C -0.283 175.779 176.300 -0.395 0.000 1.125 84 R CA -0.630 55.230 56.100 -0.401 0.000 1.188 84 R CB 0.541 30.632 30.300 -0.348 0.000 1.155 84 R HN 0.188 nan 8.270 nan 0.000 0.586 85 F N -0.155 119.587 119.950 -0.347 0.000 2.394 85 F HA 0.340 4.867 4.527 -0.000 0.000 0.340 85 F C 0.093 175.643 175.800 -0.418 0.000 1.105 85 F CA -0.590 57.143 58.000 -0.446 0.000 1.124 85 F CB 1.013 39.439 39.000 -0.956 0.000 1.145 85 F HN 0.453 nan 8.300 nan 0.000 0.505 86 H N 1.566 120.614 119.070 -0.037 0.000 2.679 86 H HA 0.339 4.895 4.556 0.000 0.000 0.367 86 H C 0.899 176.074 175.328 -0.255 0.000 1.162 86 H CA -0.879 54.991 56.048 -0.296 0.000 1.181 86 H CB 1.765 30.970 29.762 -0.927 0.000 1.693 86 H HN 0.717 nan 8.280 nan 0.000 0.538 87 M N 1.395 120.946 119.600 -0.082 0.000 2.080 87 M HA -0.176 4.304 4.480 0.000 0.000 0.260 87 M C 1.322 177.592 176.300 -0.051 0.000 1.068 87 M CA 1.769 57.045 55.300 -0.040 0.000 1.109 87 M CB -0.157 32.444 32.600 0.002 0.000 1.342 87 M HN 0.887 nan 8.290 nan 0.000 0.405 88 Y N -0.605 119.753 120.300 0.097 0.000 2.736 88 Y HA -0.082 4.468 4.550 0.000 0.000 0.298 88 Y C 1.091 176.993 175.900 0.003 0.000 1.156 88 Y CA 0.756 58.879 58.100 0.037 0.000 1.384 88 Y CB -1.086 37.391 38.460 0.028 0.000 0.976 88 Y HN 0.360 nan 8.280 nan 0.000 0.556 89 E N 0.268 120.362 120.200 -0.177 0.000 2.463 89 E HA 0.219 4.569 4.350 0.000 0.000 0.193 89 E C 1.586 177.984 176.600 -0.336 0.000 1.041 89 E CA 0.313 56.603 56.400 -0.184 0.000 0.879 89 E CB 0.284 29.849 29.700 -0.224 0.000 0.997 89 E HN 0.713 nan 8.360 nan 0.000 0.478 90 G N 0.959 109.630 108.800 -0.215 0.000 2.199 90 G HA2 -0.300 3.660 3.960 0.000 0.000 0.254 90 G HA3 -0.300 3.660 3.960 0.000 0.000 0.254 90 G C -0.196 174.536 174.900 -0.281 0.000 0.982 90 G CA -0.182 44.776 45.100 -0.236 0.000 0.632 90 G HN 0.248 nan 8.290 nan 0.000 0.529 91 Y N 2.674 122.828 120.300 -0.245 0.000 2.496 91 Y HA 0.387 4.937 4.550 0.000 0.000 0.334 91 Y C -1.336 174.310 175.900 -0.424 0.000 1.080 91 Y CA -1.666 56.208 58.100 -0.377 0.000 1.355 91 Y CB 0.428 38.656 38.460 -0.386 0.000 1.193 91 Y HN 0.056 nan 8.280 nan 0.000 0.523 92 P HA 0.028 nan 4.420 nan 0.000 0.271 92 P C 0.739 177.699 177.300 -0.566 0.000 1.218 92 P CA -0.077 62.704 63.100 -0.531 0.000 0.780 92 P CB 1.125 32.276 31.700 -0.915 0.000 0.901 93 L N 1.383 122.429 121.223 -0.295 0.000 2.189 93 L HA -0.150 4.190 4.340 0.000 0.000 0.214 93 L C 2.185 178.966 176.870 -0.149 0.000 1.097 93 L CA 1.424 56.154 54.840 -0.183 0.000 0.764 93 L CB -0.739 41.277 42.059 -0.072 0.000 0.900 93 L HN 0.619 nan 8.230 nan 0.000 0.436 94 W N -0.528 120.751 121.300 -0.035 0.000 3.077 94 W HA 0.014 4.674 4.660 0.000 0.000 0.245 94 W C 1.579 178.129 176.519 0.051 0.000 1.316 94 W CA -0.024 57.325 57.345 0.006 0.000 1.537 94 W CB -0.453 29.028 29.460 0.035 0.000 1.131 94 W HN 0.169 nan 8.180 nan 0.000 0.695 95 K N 0.326 120.475 120.400 -0.417 0.000 2.344 95 K HA 0.017 4.337 4.320 0.000 0.000 0.200 95 K C 2.069 178.359 176.600 -0.516 0.000 1.132 95 K CA 0.317 56.327 56.287 -0.461 0.000 0.935 95 K CB 0.112 32.139 32.500 -0.788 0.000 1.089 95 K HN -0.129 nan 8.250 nan 0.000 0.496 96 V N 1.751 121.397 119.914 -0.447 0.000 2.252 96 V HA -0.266 3.854 4.120 0.000 0.000 0.249 96 V C 2.162 178.167 176.094 -0.148 0.000 1.056 96 V CA 2.532 64.647 62.300 -0.308 0.000 1.022 96 V CB -0.661 31.037 31.823 -0.209 0.000 0.641 96 V HN 0.573 nan 8.190 nan 0.000 0.445 97 T N -2.945 111.512 114.554 -0.162 0.000 3.169 97 T HA -0.008 4.342 4.350 0.000 0.000 0.250 97 T C 1.492 176.075 174.700 -0.196 0.000 1.111 97 T CA 0.260 62.255 62.100 -0.174 0.000 1.010 97 T CB -0.462 68.313 68.868 -0.155 0.000 0.984 97 T HN 0.334 nan 8.240 nan 0.000 0.537 98 F N 4.514 124.246 119.950 -0.364 0.000 2.043 98 F HA -0.051 4.476 4.527 0.000 0.000 0.297 98 F C -0.722 174.720 175.800 -0.596 0.000 1.118 98 F CA 1.315 59.038 58.000 -0.461 0.000 1.202 98 F CB -1.277 37.279 39.000 -0.740 0.000 0.965 98 F HN 0.130 nan 8.300 nan 0.000 0.482 99 P HA -0.199 nan 4.420 nan 0.000 0.216 99 P C 2.002 178.452 177.300 -1.417 0.000 1.154 99 P CA 2.339 64.702 63.100 -1.228 0.000 0.865 99 P CB -0.384 30.764 31.700 -0.920 0.000 0.789 100 V N 0.130 119.505 119.914 -0.898 0.000 2.490 100 V HA -0.178 3.942 4.120 0.000 0.000 0.250 100 V C 2.898 178.729 176.094 -0.438 0.000 1.061 100 V CA 1.946 63.890 62.300 -0.594 0.000 1.064 100 V CB -1.302 30.327 31.823 -0.323 0.000 0.670 100 V HN 0.028 nan 8.190 nan 0.000 0.461 101 R N -0.417 119.755 120.500 -0.547 0.000 2.115 101 R HA -0.029 4.311 4.340 0.000 0.000 0.226 101 R C 2.110 178.204 176.300 -0.343 0.000 1.100 101 R CA 0.866 56.615 56.100 -0.585 0.000 0.980 101 R CB -0.398 29.252 30.300 -1.082 0.000 0.875 101 R HN 0.380 nan 8.270 nan 0.000 0.445 102 V N 0.312 119.919 119.914 -0.511 0.000 2.307 102 V HA -0.229 3.891 4.120 0.000 0.000 0.245 102 V C 1.822 177.946 176.094 0.049 0.000 1.045 102 V CA 1.585 63.694 62.300 -0.319 0.000 1.024 102 V CB -0.534 30.957 31.823 -0.553 0.000 0.651 102 V HN 0.168 nan 8.190 nan 0.000 0.449 103 F N 0.864 120.774 119.950 -0.067 0.000 2.065 103 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 103 F C 2.521 178.343 175.800 0.036 0.000 1.112 103 F CA 1.927 59.926 58.000 -0.001 0.000 1.212 103 F CB -1.732 37.251 39.000 -0.030 0.000 0.975 103 F HN 0.399 nan 8.300 nan 0.000 0.476 104 H N 0.254 119.428 119.070 0.172 0.000 2.319 104 H HA -0.173 4.383 4.556 -0.000 0.000 0.297 104 H C 2.005 177.404 175.328 0.119 0.000 1.097 104 H CA 2.098 58.219 56.048 0.121 0.000 1.285 104 H CB -0.620 29.205 29.762 0.106 0.000 1.368 104 H HN 0.277 nan 8.280 nan 0.000 0.495 105 L N -0.467 120.702 121.223 -0.090 0.000 2.275 105 L HA -0.099 4.241 4.340 0.000 0.000 0.215 105 L C 1.959 178.800 176.870 -0.049 0.000 1.119 105 L CA 0.282 55.027 54.840 -0.158 0.000 0.790 105 L CB -0.222 41.820 42.059 -0.028 0.000 0.919 105 L HN 0.304 nan 8.230 nan 0.000 0.443 106 L N -0.445 120.809 121.223 0.053 0.000 2.313 106 L HA 0.035 4.375 4.340 0.000 0.000 0.214 106 L C 1.633 178.537 176.870 0.056 0.000 1.119 106 L CA 1.584 56.483 54.840 0.099 0.000 0.809 106 L CB -0.374 41.808 42.059 0.206 0.000 0.933 106 L HN 0.375 nan 8.230 nan 0.000 0.449 107 G N -2.161 106.648 108.800 0.015 0.000 2.211 107 G HA2 -0.207 3.753 3.960 0.000 0.000 0.201 107 G HA3 -0.207 3.753 3.960 0.000 0.000 0.201 107 G C 0.279 175.206 174.900 0.044 0.000 0.997 107 G CA -0.040 45.066 45.100 0.011 0.000 0.652 107 G HN 0.027 nan 8.290 nan 0.000 0.500 108 V N 2.773 122.726 119.914 0.065 0.000 2.557 108 V HA 0.281 4.401 4.120 0.000 0.000 0.301 108 V C 1.499 177.649 176.094 0.094 0.000 1.026 108 V CA 1.475 63.811 62.300 0.059 0.000 1.137 108 V CB 1.266 33.112 31.823 0.039 0.000 0.917 108 V HN 0.595 nan 8.190 nan 0.000 0.484 109 D N 2.131 122.576 120.400 0.075 0.000 2.423 109 D HA 0.055 4.695 4.640 0.000 0.000 0.208 109 D C 0.556 176.903 176.300 0.078 0.000 1.068 109 D CA 0.158 54.209 54.000 0.085 0.000 0.860 109 D CB 0.569 41.412 40.800 0.072 0.000 0.992 109 D HN 0.506 nan 8.370 nan 0.000 0.504 110 T N 0.527 115.122 114.554 0.068 0.000 2.900 110 T HA 0.565 4.915 4.350 0.000 0.000 0.295 110 T C -1.314 173.400 174.700 0.022 0.000 1.044 110 T CA -0.703 61.443 62.100 0.077 0.000 0.995 110 T CB 2.280 71.230 68.868 0.137 0.000 1.072 110 T HN 0.093 nan 8.240 nan 0.000 0.473 111 L N 3.478 124.690 121.223 -0.020 0.000 2.404 111 L HA 0.773 5.113 4.340 0.000 0.000 0.272 111 L C -0.849 175.863 176.870 -0.263 0.000 0.980 111 L CA -0.799 53.987 54.840 -0.090 0.000 0.836 111 L CB 1.470 43.507 42.059 -0.036 0.000 1.238 111 L HN 0.511 nan 8.230 nan 0.000 0.408 112 V N 6.481 126.167 119.914 -0.381 0.000 2.370 112 V HA 0.753 4.873 4.120 0.000 0.000 0.279 112 V C -0.718 175.160 176.094 -0.359 0.000 1.029 112 V CA -0.192 61.685 62.300 -0.706 0.000 0.870 112 V CB 1.659 32.951 31.823 -0.885 0.000 0.984 112 V HN 0.751 nan 8.190 nan 0.000 0.451 113 V N 4.007 123.735 119.914 -0.309 0.000 2.357 113 V HA 0.816 4.936 4.120 0.000 0.000 0.284 113 V C 0.269 176.297 176.094 -0.110 0.000 1.018 113 V CA 0.266 62.466 62.300 -0.168 0.000 0.841 113 V CB 0.630 32.368 31.823 -0.142 0.000 0.991 113 V HN 1.058 nan 8.190 nan 0.000 0.437 114 T N 2.427 116.952 114.554 -0.048 0.000 2.923 114 T HA 0.846 5.196 4.350 0.000 0.000 0.281 114 T C -0.382 174.334 174.700 0.026 0.000 0.995 114 T CA -0.416 61.701 62.100 0.029 0.000 0.985 114 T CB 1.628 70.532 68.868 0.059 0.000 1.114 114 T HN 1.444 nan 8.240 nan 0.000 0.548 115 N N -1.629 117.122 118.700 0.086 0.000 3.340 115 N HA 0.470 5.210 4.740 0.000 0.000 0.234 115 N C -1.580 174.038 175.510 0.181 0.000 1.196 115 N CA -0.834 52.294 53.050 0.131 0.000 0.958 115 N CB 0.721 39.284 38.487 0.127 0.000 1.608 115 N HN 0.994 nan 8.380 nan 0.000 0.515 116 A N 0.518 123.457 122.820 0.198 0.000 2.304 116 A HA 0.963 5.283 4.320 0.000 0.000 0.301 116 A C -0.067 177.633 177.584 0.194 0.000 1.132 116 A CA 0.128 52.278 52.037 0.188 0.000 0.819 116 A CB 0.419 19.536 19.000 0.195 0.000 1.094 116 A HN 1.391 nan 8.150 nan 0.000 0.492 117 A N 0.841 123.755 122.820 0.157 0.000 2.602 117 A HA 0.829 5.149 4.320 0.000 0.000 0.290 117 A C 0.143 177.763 177.584 0.059 0.000 1.114 117 A CA -0.111 51.976 52.037 0.084 0.000 0.683 117 A CB 0.701 19.753 19.000 0.088 0.000 1.281 117 A HN 1.895 nan 8.150 nan 0.000 0.416 118 G N -0.904 107.880 108.800 -0.027 0.000 2.528 118 G HA2 0.544 4.504 3.960 0.000 0.000 0.289 118 G HA3 0.544 4.504 3.960 0.000 0.000 0.289 118 G C 0.189 175.102 174.900 0.022 0.000 1.192 118 G CA 0.009 45.108 45.100 -0.002 0.000 0.921 118 G HN 1.454 nan 8.290 nan 0.000 0.512 119 G N -0.419 108.404 108.800 0.038 0.000 2.468 119 G HA2 0.463 4.423 3.960 0.000 0.000 0.315 119 G HA3 0.463 4.423 3.960 0.000 0.000 0.315 119 G C 0.586 175.432 174.900 -0.089 0.000 1.203 119 G CA -0.523 44.598 45.100 0.036 0.000 0.962 119 G HN 0.452 nan 8.290 nan 0.000 0.476 120 L N 1.900 123.005 121.223 -0.197 0.000 2.253 120 L HA 0.173 4.513 4.340 0.000 0.000 0.205 120 L C 1.230 177.924 176.870 -0.294 0.000 1.078 120 L CA -0.124 54.591 54.840 -0.209 0.000 0.805 120 L CB -0.066 41.876 42.059 -0.195 0.000 0.963 120 L HN 0.388 nan 8.230 nan 0.000 0.459 121 N N 0.801 119.160 118.700 -0.570 0.000 2.470 121 N HA 0.054 4.794 4.740 0.000 0.000 0.268 121 N C -1.927 173.353 175.510 -0.384 0.000 1.136 121 N CA -1.614 51.061 53.050 -0.626 0.000 0.961 121 N CB 1.576 39.355 38.487 -1.181 0.000 1.067 121 N HN -0.176 nan 8.380 nan 0.000 0.468 122 P HA -0.122 nan 4.420 nan 0.000 0.216 122 P C 0.706 178.029 177.300 0.039 0.000 1.150 122 P CA 1.429 64.501 63.100 -0.047 0.000 0.837 122 P CB 0.302 31.980 31.700 -0.036 0.000 0.786 123 K N -1.433 119.008 120.400 0.069 0.000 2.442 123 K HA -0.033 4.287 4.320 0.000 0.000 0.198 123 K C 0.559 177.361 176.600 0.336 0.000 1.044 123 K CA 0.552 56.944 56.287 0.175 0.000 0.948 123 K CB -0.893 31.716 32.500 0.182 0.000 0.762 123 K HN 0.206 nan 8.250 nan 0.000 0.472 124 F N 1.887 121.838 119.950 0.003 0.000 2.429 124 F HA 0.173 4.700 4.527 -0.000 0.000 0.348 124 F C 0.504 176.310 175.800 0.011 0.000 1.109 124 F CA -1.353 56.651 58.000 0.005 0.000 1.232 124 F CB 0.413 39.415 39.000 0.003 0.000 1.157 124 F HN -0.098 nan 8.300 nan 0.000 0.564 125 E N 0.688 120.983 120.200 0.158 0.000 2.210 125 E HA 0.392 4.742 4.350 0.000 0.000 0.266 125 E C -1.042 175.609 176.600 0.085 0.000 0.883 125 E CA -1.127 55.333 56.400 0.100 0.000 0.761 125 E CB 2.449 32.187 29.700 0.064 0.000 1.156 125 E HN 0.408 nan 8.360 nan 0.000 0.412 126 V N 3.227 123.191 119.914 0.082 0.000 2.583 126 V HA 0.230 4.350 4.120 0.000 0.000 0.302 126 V C 0.981 177.109 176.094 0.057 0.000 1.033 126 V CA 2.116 64.460 62.300 0.074 0.000 1.194 126 V CB -0.401 31.460 31.823 0.063 0.000 0.879 126 V HN 0.960 nan 8.190 nan 0.000 0.482 127 G N 4.186 113.018 108.800 0.054 0.000 2.352 127 G HA2 -0.184 3.776 3.960 0.000 0.000 0.204 127 G HA3 -0.184 3.776 3.960 0.000 0.000 0.204 127 G C -0.025 174.889 174.900 0.024 0.000 1.004 127 G CA 0.075 45.202 45.100 0.045 0.000 0.648 127 G HN 0.855 nan 8.290 nan 0.000 0.491 128 D N 0.338 120.733 120.400 -0.008 0.000 2.341 128 D HA 0.444 5.084 4.640 0.000 0.000 0.235 128 D C 0.699 176.929 176.300 -0.117 0.000 1.265 128 D CA 0.637 54.581 54.000 -0.093 0.000 0.888 128 D CB 0.552 41.234 40.800 -0.196 0.000 1.192 128 D HN 0.363 nan 8.370 nan 0.000 0.462 129 I N 1.146 121.592 120.570 -0.208 0.000 2.468 129 I HA 0.175 4.345 4.170 0.000 0.000 0.284 129 I C -0.456 175.538 176.117 -0.204 0.000 1.038 129 I CA -0.448 60.764 61.300 -0.147 0.000 1.083 129 I CB 1.401 39.314 38.000 -0.144 0.000 1.223 129 I HN 0.106 nan 8.210 nan 0.000 0.443 130 M N 7.352 126.880 119.600 -0.120 0.000 2.080 130 M HA 0.382 4.862 4.480 0.000 0.000 0.350 130 M C -1.010 175.324 176.300 0.057 0.000 1.173 130 M CA -0.604 54.618 55.300 -0.130 0.000 1.052 130 M CB 1.117 33.647 32.600 -0.117 0.000 1.577 130 M HN 0.511 nan 8.290 nan 0.000 0.455 131 L N 6.285 127.541 121.223 0.054 0.000 2.410 131 L HA 0.265 4.605 4.340 0.000 0.000 0.273 131 L C -0.644 176.149 176.870 -0.127 0.000 1.152 131 L CA -0.062 54.771 54.840 -0.011 0.000 0.855 131 L CB 0.582 42.664 42.059 0.038 0.000 1.129 131 L HN 0.748 nan 8.230 nan 0.000 0.463 132 I N 6.053 126.461 120.570 -0.270 0.000 2.322 132 I HA 0.100 4.270 4.170 0.000 0.000 0.292 132 I C 1.221 177.090 176.117 -0.413 0.000 1.060 132 I CA 0.154 61.225 61.300 -0.381 0.000 1.309 132 I CB 0.950 38.577 38.000 -0.623 0.000 1.415 132 I HN 0.696 nan 8.210 nan 0.000 0.492 133 R N 3.650 123.981 120.500 -0.280 0.000 2.189 133 R HA 0.105 4.445 4.340 0.000 0.000 0.203 133 R C 0.037 176.232 176.300 -0.176 0.000 1.012 133 R CA 0.706 56.715 56.100 -0.152 0.000 1.015 133 R CB 0.498 30.764 30.300 -0.056 0.000 0.938 133 R HN 0.672 nan 8.270 nan 0.000 0.472 134 D N -1.221 118.996 120.400 -0.305 0.000 2.768 134 D HA 0.184 4.824 4.640 0.000 0.000 0.327 134 D C -1.678 174.524 176.300 -0.163 0.000 1.302 134 D CA -0.420 53.471 54.000 -0.181 0.000 0.897 134 D CB 1.428 42.202 40.800 -0.042 0.000 1.420 134 D HN 0.333 nan 8.370 nan 0.000 0.494 135 H N -1.245 117.854 119.070 0.048 0.000 3.046 135 H HA 0.585 5.141 4.556 0.000 0.000 0.361 135 H C -1.112 174.262 175.328 0.076 0.000 1.235 135 H CA -0.919 55.181 56.048 0.086 0.000 1.146 135 H CB 1.135 30.994 29.762 0.162 0.000 1.859 135 H HN 0.208 nan 8.280 nan 0.000 0.548 136 I N 2.926 123.663 120.570 0.278 0.000 2.405 136 I HA 0.059 4.229 4.170 0.000 0.000 0.280 136 I C -0.017 176.061 176.117 -0.064 0.000 1.027 136 I CA -0.689 60.683 61.300 0.120 0.000 1.161 136 I CB 1.097 39.147 38.000 0.083 0.000 1.300 136 I HN 0.492 nan 8.210 nan 0.000 0.463 137 N N 6.412 124.980 118.700 -0.219 0.000 2.549 137 N HA 0.059 4.799 4.740 0.000 0.000 0.267 137 N C 0.657 175.825 175.510 -0.569 0.000 1.182 137 N CA -0.068 52.748 53.050 -0.391 0.000 1.019 137 N CB 0.679 38.938 38.487 -0.379 0.000 1.380 137 N HN 0.500 nan 8.380 nan 0.000 0.505 138 L N 5.305 126.325 121.223 -0.338 0.000 2.027 138 L HA 0.042 4.382 4.340 0.000 0.000 0.206 138 L C -0.583 176.196 176.870 -0.152 0.000 1.074 138 L CA 1.666 56.358 54.840 -0.247 0.000 0.745 138 L CB -1.108 40.910 42.059 -0.069 0.000 0.898 138 L HN 0.490 nan 8.230 nan 0.000 0.433 139 P HA -0.035 nan 4.420 nan 0.000 0.237 139 P C 1.430 178.705 177.300 -0.042 0.000 1.178 139 P CA 1.239 64.313 63.100 -0.042 0.000 0.766 139 P CB -0.085 31.599 31.700 -0.028 0.000 0.876 140 G N -0.613 108.110 108.800 -0.128 0.000 2.430 140 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 140 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 140 G C 1.180 176.119 174.900 0.065 0.000 1.146 140 G CA 0.044 45.102 45.100 -0.070 0.000 0.793 140 G HN 0.049 nan 8.290 nan 0.000 0.537 141 F N 2.243 122.211 119.950 0.029 0.000 2.161 141 F HA -0.021 4.506 4.527 -0.000 0.000 0.300 141 F C 2.679 178.494 175.800 0.026 0.000 1.089 141 F CA 0.967 58.985 58.000 0.030 0.000 1.282 141 F CB -0.566 38.451 39.000 0.028 0.000 1.010 141 F HN 0.067 nan 8.300 nan 0.000 0.485 142 S N -1.125 114.704 115.700 0.215 0.000 2.631 142 S HA 0.366 4.836 4.470 0.000 0.000 0.217 142 S C 1.784 176.437 174.600 0.089 0.000 0.958 142 S CA 0.604 58.882 58.200 0.129 0.000 0.920 142 S CB 0.008 63.269 63.200 0.102 0.000 0.776 142 S HN 0.601 nan 8.310 nan 0.000 0.517 143 G N 1.053 109.905 108.800 0.088 0.000 2.316 143 G HA2 -0.170 3.790 3.960 0.000 0.000 0.203 143 G HA3 -0.170 3.790 3.960 0.000 0.000 0.203 143 G C 0.059 174.987 174.900 0.046 0.000 0.999 143 G CA -0.629 44.510 45.100 0.065 0.000 0.649 143 G HN 0.357 nan 8.290 nan 0.000 0.489 144 Q N 1.610 121.430 119.800 0.034 0.000 2.815 144 Q HA 0.211 4.551 4.340 0.000 0.000 0.235 144 Q C -0.294 175.702 176.000 -0.008 0.000 1.354 144 Q CA 0.164 55.975 55.803 0.014 0.000 0.953 144 Q CB -0.061 28.680 28.738 0.005 0.000 1.613 144 Q HN 0.549 nan 8.270 nan 0.000 0.572 145 N N 2.030 120.732 118.700 0.003 0.000 2.284 145 N HA 0.258 4.998 4.740 0.000 0.000 0.300 145 N C -2.061 173.443 175.510 -0.010 0.000 1.047 145 N CA -1.864 51.176 53.050 -0.017 0.000 0.821 145 N CB 2.136 40.621 38.487 -0.003 0.000 1.337 145 N HN 0.004 nan 8.380 nan 0.000 0.482 146 P HA -0.048 nan 4.420 nan 0.000 0.228 146 P C 0.905 178.183 177.300 -0.036 0.000 1.151 146 P CA 0.412 63.501 63.100 -0.018 0.000 0.770 146 P CB 0.583 32.244 31.700 -0.065 0.000 0.786 147 L N -1.085 120.084 121.223 -0.090 0.000 2.607 147 L HA 0.216 4.556 4.340 0.000 0.000 0.228 147 L C 1.400 178.209 176.870 -0.102 0.000 1.123 147 L CA -0.250 54.492 54.840 -0.163 0.000 0.890 147 L CB -1.247 40.648 42.059 -0.273 0.000 1.103 147 L HN -0.094 nan 8.230 nan 0.000 0.468 148 R N 0.598 121.078 120.500 -0.032 0.000 2.679 148 R HA 0.366 4.706 4.340 0.000 0.000 0.268 148 R C 0.484 176.766 176.300 -0.029 0.000 1.044 148 R CA 1.126 57.218 56.100 -0.013 0.000 1.105 148 R CB 0.273 30.590 30.300 0.028 0.000 0.989 148 R HN 0.369 nan 8.270 nan 0.000 0.447 149 G N 3.438 112.216 108.800 -0.037 0.000 2.592 149 G HA2 -0.172 3.788 3.960 0.000 0.000 0.684 149 G HA3 -0.172 3.788 3.960 0.000 0.000 0.684 149 G C -2.786 172.079 174.900 -0.058 0.000 1.291 149 G CA -1.154 43.914 45.100 -0.052 0.000 0.891 149 G HN 0.432 nan 8.290 nan 0.000 0.544 150 P HA 0.239 nan 4.420 nan 0.000 0.266 150 P C -0.044 177.236 177.300 -0.033 0.000 1.195 150 P CA -0.081 62.994 63.100 -0.041 0.000 0.768 150 P CB 0.494 32.179 31.700 -0.025 0.000 0.838 151 N N 1.954 120.628 118.700 -0.043 0.000 2.499 151 N HA 0.071 4.811 4.740 0.000 0.000 0.281 151 N C -0.703 174.847 175.510 0.067 0.000 1.098 151 N CA -0.099 52.945 53.050 -0.010 0.000 0.979 151 N CB 0.276 38.734 38.487 -0.049 0.000 1.121 151 N HN 0.163 nan 8.380 nan 0.000 0.466 152 D N 2.197 122.701 120.400 0.173 0.000 2.441 152 D HA 0.088 4.728 4.640 0.000 0.000 0.221 152 D C 0.619 177.019 176.300 0.167 0.000 1.156 152 D CA -0.197 53.931 54.000 0.214 0.000 0.896 152 D CB 0.646 41.709 40.800 0.437 0.000 1.028 152 D HN 0.570 nan 8.370 nan 0.000 0.509 153 E N 2.647 122.877 120.200 0.049 0.000 2.219 153 E HA -0.187 4.163 4.350 0.000 0.000 0.198 153 E C 1.616 178.178 176.600 -0.064 0.000 0.998 153 E CA 1.165 57.559 56.400 -0.009 0.000 0.818 153 E CB 0.170 29.851 29.700 -0.032 0.000 0.741 153 E HN 0.394 nan 8.360 nan 0.000 0.477 154 R N -1.471 118.958 120.500 -0.118 0.000 2.159 154 R HA -0.124 4.216 4.340 0.000 0.000 0.237 154 R C 1.528 177.675 176.300 -0.254 0.000 1.131 154 R CA 1.294 57.238 56.100 -0.261 0.000 0.982 154 R CB -0.156 29.819 30.300 -0.542 0.000 0.868 154 R HN 0.225 nan 8.270 nan 0.000 0.453 155 F N -1.466 118.460 119.950 -0.040 0.000 2.383 155 F HA 0.300 4.827 4.527 0.000 0.000 0.287 155 F C 1.381 176.901 175.800 -0.466 0.000 1.069 155 F CA 0.886 58.783 58.000 -0.171 0.000 1.402 155 F CB 0.404 39.352 39.000 -0.086 0.000 1.116 155 F HN 0.057 nan 8.300 nan 0.000 0.549 156 G N -1.320 107.274 108.800 -0.343 0.000 2.428 156 G HA2 0.186 4.147 3.960 0.000 0.000 0.305 156 G HA3 0.186 4.147 3.960 0.000 0.000 0.305 156 G C -1.805 172.952 174.900 -0.239 0.000 1.260 156 G CA -0.812 43.895 45.100 -0.655 0.000 0.853 156 G HN -0.236 nan 8.290 nan 0.000 0.480 157 D N -0.392 119.933 120.400 -0.125 0.000 2.358 157 D HA 0.339 4.979 4.640 0.000 0.000 0.244 157 D C 1.263 177.645 176.300 0.137 0.000 1.163 157 D CA -0.570 53.461 54.000 0.051 0.000 0.945 157 D CB 1.506 42.342 40.800 0.059 0.000 1.152 157 D HN 0.275 nan 8.370 nan 0.000 0.451 158 R N 0.623 121.079 120.500 -0.073 0.000 2.090 158 R HA -0.009 4.331 4.340 0.000 0.000 0.228 158 R C 0.143 176.097 176.300 -0.578 0.000 1.110 158 R CA 0.825 56.685 56.100 -0.400 0.000 0.973 158 R CB -0.046 29.844 30.300 -0.683 0.000 0.869 158 R HN 0.328 nan 8.270 nan 0.000 0.440 159 F N 1.381 121.372 119.950 0.069 0.000 2.530 159 F HA 0.389 4.916 4.527 -0.000 0.000 0.318 159 F C -1.986 173.850 175.800 0.061 0.000 1.356 159 F CA -2.662 55.369 58.000 0.052 0.000 1.135 159 F CB 0.518 39.541 39.000 0.038 0.000 1.315 159 F HN -0.165 nan 8.300 nan 0.000 0.549 160 P HA 0.240 nan 4.420 nan 0.000 0.267 160 P C -0.331 177.043 177.300 0.124 0.000 1.200 160 P CA -0.146 63.045 63.100 0.152 0.000 0.772 160 P CB 0.864 32.667 31.700 0.172 0.000 0.855 161 A N 2.791 125.662 122.820 0.085 0.000 2.310 161 A HA 0.487 4.807 4.320 0.000 0.000 0.299 161 A C 0.547 178.149 177.584 0.031 0.000 1.147 161 A CA -0.327 51.746 52.037 0.061 0.000 0.818 161 A CB 0.310 19.337 19.000 0.045 0.000 1.096 161 A HN 0.470 nan 8.150 nan 0.000 0.495 162 M N 1.858 121.472 119.600 0.023 0.000 2.292 162 M HA 0.020 4.500 4.480 0.000 0.000 0.286 162 M C 1.909 178.176 176.300 -0.055 0.000 1.002 162 M CA 0.899 56.183 55.300 -0.027 0.000 1.029 162 M CB -0.861 31.744 32.600 0.007 0.000 1.537 162 M HN 0.933 nan 8.290 nan 0.000 0.543 163 S N 1.628 117.322 115.700 -0.011 0.000 2.402 163 S HA -0.184 4.286 4.470 0.000 0.000 0.233 163 S C 0.978 175.571 174.600 -0.011 0.000 1.030 163 S CA 1.999 60.196 58.200 -0.005 0.000 1.003 163 S CB -0.737 62.471 63.200 0.013 0.000 0.813 163 S HN 0.564 nan 8.310 nan 0.000 0.477 164 D N 0.621 121.009 120.400 -0.020 0.000 2.402 164 D HA 0.588 5.228 4.640 0.000 0.000 0.216 164 D C 1.453 177.722 176.300 -0.052 0.000 1.128 164 D CA 0.301 54.291 54.000 -0.017 0.000 0.833 164 D CB -0.090 40.704 40.800 -0.010 0.000 0.971 164 D HN 0.367 nan 8.370 nan 0.000 0.503 165 A N 0.551 123.298 122.820 -0.122 0.000 1.873 165 A HA -0.239 4.081 4.320 0.000 0.000 0.219 165 A C 0.396 177.772 177.584 -0.347 0.000 1.269 165 A CA 1.073 52.927 52.037 -0.306 0.000 0.671 165 A CB -1.472 17.192 19.000 -0.561 0.000 0.842 165 A HN 0.405 nan 8.150 nan 0.000 0.460 166 Y N 0.957 121.219 120.300 -0.063 0.000 2.584 166 Y HA 0.312 4.862 4.550 0.000 0.000 0.351 166 Y C 0.273 176.164 175.900 -0.014 0.000 1.030 166 Y CA -0.657 57.422 58.100 -0.034 0.000 1.332 166 Y CB -0.347 38.077 38.460 -0.060 0.000 1.148 166 Y HN 0.341 nan 8.280 nan 0.000 0.528 167 D N 3.285 123.740 120.400 0.092 0.000 2.661 167 D HA -0.115 4.525 4.640 0.000 0.000 0.244 167 D C 1.502 177.821 176.300 0.032 0.000 1.196 167 D CA 0.456 54.486 54.000 0.050 0.000 0.881 167 D CB 0.568 41.394 40.800 0.043 0.000 1.141 167 D HN 0.621 nan 8.370 nan 0.000 0.530 168 R N 2.506 123.019 120.500 0.022 0.000 2.080 168 R HA -0.198 4.142 4.340 0.000 0.000 0.236 168 R C 1.443 177.739 176.300 -0.006 0.000 1.137 168 R CA 1.925 58.033 56.100 0.013 0.000 0.943 168 R CB -0.455 29.853 30.300 0.013 0.000 0.846 168 R HN 0.478 nan 8.270 nan 0.000 0.431 169 T N 1.766 116.309 114.554 -0.017 0.000 2.570 169 T HA -0.198 4.152 4.350 0.000 0.000 0.266 169 T C 1.879 176.536 174.700 -0.072 0.000 1.071 169 T CA 2.013 64.093 62.100 -0.033 0.000 1.172 169 T CB -0.177 68.670 68.868 -0.034 0.000 0.864 169 T HN 0.235 nan 8.240 nan 0.000 0.421 170 M N 0.705 120.223 119.600 -0.138 0.000 2.267 170 M HA -0.028 4.453 4.480 0.000 0.000 0.263 170 M C 2.211 178.385 176.300 -0.210 0.000 1.063 170 M CA 1.406 56.524 55.300 -0.303 0.000 1.090 170 M CB -0.975 31.235 32.600 -0.650 0.000 1.392 170 M HN 0.209 nan 8.290 nan 0.000 0.422 171 R N -0.468 119.980 120.500 -0.085 0.000 2.153 171 R HA -0.101 4.239 4.340 0.000 0.000 0.218 171 R C 2.183 178.499 176.300 0.027 0.000 1.072 171 R CA 0.859 56.950 56.100 -0.014 0.000 0.990 171 R CB -0.015 30.289 30.300 0.007 0.000 0.889 171 R HN 0.269 nan 8.270 nan 0.000 0.452 172 Q N -0.017 119.791 119.800 0.012 0.000 2.165 172 Q HA 0.069 4.409 4.340 0.000 0.000 0.197 172 Q C 1.162 177.189 176.000 0.046 0.000 0.952 172 Q CA 0.988 56.811 55.803 0.033 0.000 0.848 172 Q CB 0.133 28.883 28.738 0.021 0.000 0.931 172 Q HN 0.034 nan 8.270 nan 0.000 0.470 173 R N -0.167 120.342 120.500 0.014 0.000 2.535 173 R HA 0.180 4.520 4.340 0.000 0.000 0.233 173 R C 0.225 176.560 176.300 0.059 0.000 1.202 173 R CA 0.587 56.697 56.100 0.017 0.000 1.205 173 R CB -0.103 30.174 30.300 -0.038 0.000 1.153 173 R HN 0.209 nan 8.270 nan 0.000 0.512 174 A N -1.037 121.864 122.820 0.136 0.000 1.827 174 A HA 0.119 4.439 4.320 0.000 0.000 0.196 174 A C 1.314 179.124 177.584 0.376 0.000 1.833 174 A CA -0.358 51.864 52.037 0.308 0.000 1.363 174 A CB 0.026 19.220 19.000 0.324 0.000 1.439 174 A HN 0.299 nan 8.150 nan 0.000 0.391 175 L N 1.455 122.823 121.223 0.240 0.000 2.141 175 L HA -0.150 4.190 4.340 0.000 0.000 0.209 175 L C 2.942 179.937 176.870 0.209 0.000 1.094 175 L CA 1.846 56.806 54.840 0.200 0.000 0.763 175 L CB -0.195 41.934 42.059 0.117 0.000 0.908 175 L HN 0.639 nan 8.230 nan 0.000 0.437 176 S N -1.579 114.220 115.700 0.166 0.000 2.335 176 S HA -0.188 4.282 4.470 0.000 0.000 0.216 176 S C 1.952 176.642 174.600 0.150 0.000 1.032 176 S CA 1.511 59.788 58.200 0.129 0.000 1.000 176 S CB -0.992 62.262 63.200 0.089 0.000 0.928 176 S HN 0.301 nan 8.310 nan 0.000 0.434 177 T N 1.111 115.777 114.554 0.187 0.000 2.760 177 T HA -0.159 4.191 4.350 0.000 0.000 0.269 177 T C 1.280 176.082 174.700 0.170 0.000 1.047 177 T CA 1.465 63.683 62.100 0.197 0.000 1.139 177 T CB -0.628 68.416 68.868 0.294 0.000 0.855 177 T HN 0.608 nan 8.240 nan 0.000 0.471 178 W N 2.196 123.479 121.300 -0.028 0.000 2.381 178 W HA -0.111 4.549 4.660 -0.000 0.000 0.301 178 W C 1.837 178.263 176.519 -0.155 0.000 1.205 178 W CA 0.996 58.182 57.345 -0.265 0.000 1.285 178 W CB -0.137 29.143 29.460 -0.299 0.000 1.133 178 W HN 0.284 nan 8.180 nan 0.000 0.521 179 K N 0.299 120.730 120.400 0.053 0.000 1.985 179 K HA -0.310 4.010 4.320 0.000 0.000 0.210 179 K C 2.115 178.652 176.600 -0.105 0.000 1.047 179 K CA 1.929 58.198 56.287 -0.031 0.000 0.932 179 K CB -1.019 31.506 32.500 0.043 0.000 0.716 179 K HN 0.186 nan 8.250 nan 0.000 0.439 180 Q N 1.064 120.835 119.800 -0.048 0.000 2.066 180 Q HA -0.274 4.066 4.340 0.000 0.000 0.216 180 Q C 1.406 177.340 176.000 -0.110 0.000 1.035 180 Q CA 2.831 58.602 55.803 -0.052 0.000 0.897 180 Q CB -0.276 28.457 28.738 -0.009 0.000 1.010 180 Q HN 0.276 nan 8.270 nan 0.000 0.416 181 M N 0.074 119.568 119.600 -0.177 0.000 2.654 181 M HA 0.275 4.755 4.480 0.000 0.000 0.217 181 M C 0.788 176.919 176.300 -0.283 0.000 1.183 181 M CA 0.845 56.017 55.300 -0.213 0.000 0.991 181 M CB -0.284 32.179 32.600 -0.228 0.000 1.749 181 M HN 0.330 nan 8.290 nan 0.000 0.475 182 G N 0.916 109.557 108.800 -0.265 0.000 2.395 182 G HA2 -0.235 3.725 3.960 0.000 0.000 0.292 182 G HA3 -0.235 3.725 3.960 0.000 0.000 0.292 182 G C 0.516 175.204 174.900 -0.355 0.000 0.953 182 G CA 0.023 44.971 45.100 -0.253 0.000 1.207 182 G HN 0.595 nan 8.290 nan 0.000 0.503 183 E N 0.122 119.942 120.200 -0.634 0.000 2.461 183 E HA -0.017 4.333 4.350 0.000 0.000 0.196 183 E C 1.765 178.147 176.600 -0.364 0.000 1.129 183 E CA 0.710 56.627 56.400 -0.805 0.000 0.902 183 E CB -0.003 28.436 29.700 -2.101 0.000 0.963 183 E HN 0.734 nan 8.360 nan 0.000 0.503 184 Q N -0.621 119.061 119.800 -0.196 0.000 1.945 184 Q HA -0.304 4.036 4.340 0.000 0.000 0.247 184 Q C 0.767 176.795 176.000 0.048 0.000 2.684 184 Q CA 1.852 57.623 55.803 -0.054 0.000 0.607 184 Q CB -1.133 27.585 28.738 -0.034 0.000 1.195 184 Q HN 0.396 nan 8.270 nan 0.000 0.526 185 R N 2.405 122.986 120.500 0.136 0.000 2.265 185 R HA 0.235 4.575 4.340 0.000 0.000 0.314 185 R C -0.189 176.355 176.300 0.406 0.000 1.053 185 R CA -0.064 56.153 56.100 0.195 0.000 0.931 185 R CB 0.703 31.086 30.300 0.137 0.000 1.024 185 R HN 0.220 nan 8.270 nan 0.000 0.457 186 E N 3.444 123.803 120.200 0.265 0.000 2.452 186 E HA -0.104 4.246 4.350 0.000 0.000 0.261 186 E C -0.783 175.711 176.600 -0.176 0.000 0.987 186 E CA -0.190 56.343 56.400 0.222 0.000 0.926 186 E CB 0.441 30.209 29.700 0.112 0.000 0.934 186 E HN 0.448 nan 8.360 nan 0.000 0.452 187 L N 5.447 126.195 121.223 -0.792 0.000 2.698 187 L HA -0.033 4.307 4.340 0.000 0.000 0.272 187 L C -0.114 176.492 176.870 -0.439 0.000 1.154 187 L CA 0.654 54.837 54.840 -1.096 0.000 0.964 187 L CB -0.172 41.291 42.059 -0.993 0.000 1.272 187 L HN 0.511 nan 8.230 nan 0.000 0.483 188 Q N 4.077 123.637 119.800 -0.399 0.000 2.428 188 Q HA 0.035 4.375 4.340 0.000 0.000 0.276 188 Q C -0.223 175.665 176.000 -0.186 0.000 1.059 188 Q CA 0.557 56.184 55.803 -0.293 0.000 0.923 188 Q CB 0.657 29.053 28.738 -0.570 0.000 1.283 188 Q HN 0.696 nan 8.270 nan 0.000 0.447 189 E N -0.908 119.254 120.200 -0.062 0.000 2.293 189 E HA 0.675 5.025 4.350 0.000 0.000 0.270 189 E C -1.084 175.576 176.600 0.099 0.000 0.879 189 E CA -0.508 55.892 56.400 0.000 0.000 0.756 189 E CB 1.733 31.438 29.700 0.007 0.000 1.208 189 E HN 0.702 nan 8.360 nan 0.000 0.428 190 G N 0.983 109.839 108.800 0.094 0.000 2.488 190 G HA2 0.315 4.275 3.960 0.000 0.000 0.301 190 G HA3 0.315 4.275 3.960 0.000 0.000 0.301 190 G C -1.275 173.663 174.900 0.064 0.000 1.339 190 G CA -0.613 44.578 45.100 0.152 0.000 0.803 190 G HN 0.366 nan 8.290 nan 0.000 0.482 191 T N 0.679 115.272 114.554 0.066 0.000 2.767 191 T HA 0.466 4.816 4.350 0.000 0.000 0.288 191 T C -1.016 173.747 174.700 0.106 0.000 0.963 191 T CA 0.047 62.175 62.100 0.046 0.000 1.019 191 T CB 0.880 69.771 68.868 0.038 0.000 0.923 191 T HN 0.449 nan 8.240 nan 0.000 0.468 192 Y N 3.656 123.935 120.300 -0.036 0.000 2.342 192 Y HA 0.622 5.172 4.550 0.000 0.000 0.334 192 Y C -0.481 175.418 175.900 -0.000 0.000 1.067 192 Y CA -0.898 57.194 58.100 -0.013 0.000 1.128 192 Y CB 0.959 39.398 38.460 -0.035 0.000 1.200 192 Y HN 0.424 nan 8.280 nan 0.000 0.464 193 V N 9.030 128.832 119.914 -0.185 0.000 2.417 193 V HA 0.345 4.465 4.120 0.000 0.000 0.291 193 V C -0.463 175.484 176.094 -0.245 0.000 1.024 193 V CA -0.818 61.416 62.300 -0.110 0.000 0.861 193 V CB 1.230 32.985 31.823 -0.114 0.000 0.985 193 V HN 1.005 nan 8.190 nan 0.000 0.436 194 M N 6.811 126.416 119.600 0.009 0.000 2.250 194 M HA 0.615 5.095 4.480 0.000 0.000 0.344 194 M C -1.487 174.782 176.300 -0.052 0.000 1.150 194 M CA 0.056 55.382 55.300 0.043 0.000 1.147 194 M CB 1.429 34.079 32.600 0.083 0.000 1.498 194 M HN 0.547 nan 8.290 nan 0.000 0.461 195 V N 4.015 123.904 119.914 -0.042 0.000 2.752 195 V HA 0.654 4.774 4.120 0.000 0.000 0.302 195 V C -0.307 175.793 176.094 0.010 0.000 1.133 195 V CA -0.538 61.736 62.300 -0.043 0.000 0.919 195 V CB 1.796 33.559 31.823 -0.099 0.000 1.026 195 V HN 1.102 nan 8.190 nan 0.000 0.429 196 A N 3.766 126.608 122.820 0.037 0.000 2.529 196 A HA 0.950 5.270 4.320 0.000 0.000 0.269 196 A C 0.773 178.416 177.584 0.097 0.000 1.509 196 A CA 0.070 52.168 52.037 0.102 0.000 0.857 196 A CB -0.167 18.882 19.000 0.082 0.000 1.531 196 A HN 2.490 nan 8.150 nan 0.000 0.541 197 G N -1.585 107.304 108.800 0.148 0.000 2.892 197 G HA2 -0.050 3.910 3.960 0.000 0.000 0.686 197 G HA3 -0.050 3.910 3.960 0.000 0.000 0.686 197 G C -1.643 173.265 174.900 0.013 0.000 1.244 197 G CA -0.101 45.056 45.100 0.096 0.000 0.947 197 G HN 0.486 nan 8.290 nan 0.000 0.584 198 P HA -0.084 nan 4.420 nan 0.000 0.212 198 P C 1.529 178.807 177.300 -0.037 0.000 1.178 198 P CA 1.460 64.414 63.100 -0.243 0.000 0.915 198 P CB -0.068 31.551 31.700 -0.134 0.000 0.788 199 S N -0.673 115.049 115.700 0.036 0.000 2.536 199 S HA -0.090 4.380 4.470 0.000 0.000 0.294 199 S C 0.152 174.904 174.600 0.254 0.000 1.289 199 S CA 0.305 58.582 58.200 0.129 0.000 1.035 199 S CB -0.564 62.675 63.200 0.065 0.000 0.783 199 S HN -0.077 nan 8.310 nan 0.000 0.497 200 F N 1.246 121.161 119.950 -0.058 0.000 2.422 200 F HA 0.388 4.915 4.527 0.000 0.000 0.333 200 F C 0.827 176.605 175.800 -0.038 0.000 1.095 200 F CA -1.595 56.376 58.000 -0.048 0.000 1.038 200 F CB 0.578 39.556 39.000 -0.036 0.000 1.156 200 F HN 0.447 nan 8.300 nan 0.000 0.483 201 E N 0.069 120.280 120.200 0.019 0.000 2.485 201 E HA 0.142 4.492 4.350 0.000 0.000 0.266 201 E C 0.226 176.842 176.600 0.026 0.000 1.137 201 E CA 0.209 56.606 56.400 -0.004 0.000 1.010 201 E CB 0.001 29.668 29.700 -0.056 0.000 0.986 201 E HN 0.588 nan 8.360 nan 0.000 0.460 202 T N -2.795 111.762 114.554 0.006 0.000 2.952 202 T HA 0.306 4.656 4.350 0.000 0.000 0.286 202 T C 1.094 175.766 174.700 -0.046 0.000 1.024 202 T CA -0.838 61.264 62.100 0.003 0.000 1.029 202 T CB 1.064 69.948 68.868 0.026 0.000 1.094 202 T HN 0.107 nan 8.240 nan 0.000 0.515 203 V N 1.362 121.211 119.914 -0.107 0.000 2.453 203 V HA -0.164 3.956 4.120 0.000 0.000 0.252 203 V C 3.064 179.056 176.094 -0.170 0.000 1.068 203 V CA 2.385 64.545 62.300 -0.233 0.000 1.070 203 V CB -1.663 29.817 31.823 -0.572 0.000 0.664 203 V HN 1.066 nan 8.190 nan 0.000 0.461 204 A N -0.252 122.526 122.820 -0.071 0.000 1.898 204 A HA -0.229 4.091 4.320 0.000 0.000 0.216 204 A C 2.194 179.768 177.584 -0.015 0.000 1.181 204 A CA 1.831 53.867 52.037 -0.001 0.000 0.620 204 A CB -0.410 18.628 19.000 0.064 0.000 0.819 204 A HN 0.625 nan 8.150 nan 0.000 0.442 205 E N -1.060 119.129 120.200 -0.019 0.000 2.152 205 E HA -0.134 4.216 4.350 0.000 0.000 0.192 205 E C 1.984 178.557 176.600 -0.044 0.000 0.983 205 E CA 0.923 57.309 56.400 -0.023 0.000 0.818 205 E CB -0.350 29.339 29.700 -0.019 0.000 0.758 205 E HN 0.636 nan 8.360 nan 0.000 0.467 206 C N 0.845 120.108 119.300 -0.063 0.000 2.413 206 C HA -0.116 4.344 4.460 0.000 0.000 0.276 206 C C 2.548 177.493 174.990 -0.075 0.000 1.248 206 C CA 0.755 59.726 59.018 -0.079 0.000 1.742 206 C CB -0.790 26.893 27.740 -0.095 0.000 2.017 206 C HN 0.391 nan 8.230 nan 0.000 0.481 207 R N 0.255 120.714 120.500 -0.068 0.000 2.090 207 R HA -0.082 4.258 4.340 0.000 0.000 0.228 207 R C 2.156 178.435 176.300 -0.034 0.000 1.110 207 R CA 1.565 57.633 56.100 -0.053 0.000 0.973 207 R CB -0.758 29.515 30.300 -0.045 0.000 0.869 207 R HN 0.583 nan 8.270 nan 0.000 0.440 208 V N 0.228 120.128 119.914 -0.024 0.000 2.913 208 V HA -0.106 4.014 4.120 0.000 0.000 0.260 208 V C 1.672 177.757 176.094 -0.016 0.000 1.098 208 V CA 1.398 63.691 62.300 -0.011 0.000 1.121 208 V CB -0.215 31.609 31.823 0.003 0.000 0.714 208 V HN 0.071 nan 8.190 nan 0.000 0.487 209 L N 1.204 122.406 121.223 -0.035 0.000 2.095 209 L HA -0.051 4.289 4.340 0.000 0.000 0.204 209 L C 2.894 179.731 176.870 -0.054 0.000 1.080 209 L CA 2.438 57.250 54.840 -0.047 0.000 0.759 209 L CB -0.897 41.116 42.059 -0.076 0.000 0.914 209 L HN 0.652 nan 8.230 nan 0.000 0.439 210 Q N -0.461 119.301 119.800 -0.064 0.000 2.046 210 Q HA -0.219 4.121 4.340 0.000 0.000 0.200 210 Q C 1.915 177.887 176.000 -0.047 0.000 0.975 210 Q CA 1.453 57.213 55.803 -0.072 0.000 0.836 210 Q CB -0.510 28.180 28.738 -0.079 0.000 0.896 210 Q HN 0.359 nan 8.270 nan 0.000 0.428 211 K N 0.271 120.653 120.400 -0.031 0.000 2.103 211 K HA -0.117 4.203 4.320 0.000 0.000 0.207 211 K C 1.880 178.478 176.600 -0.004 0.000 1.048 211 K CA 1.142 57.420 56.287 -0.016 0.000 0.930 211 K CB -0.130 32.364 32.500 -0.009 0.000 0.716 211 K HN 0.101 nan 8.250 nan 0.000 0.444 212 L N -0.194 121.031 121.223 0.003 0.000 2.353 212 L HA -0.044 4.296 4.340 0.000 0.000 0.220 212 L C 1.449 178.334 176.870 0.024 0.000 1.133 212 L CA 1.856 56.712 54.840 0.026 0.000 0.798 212 L CB -0.726 41.359 42.059 0.044 0.000 0.922 212 L HN 0.583 nan 8.230 nan 0.000 0.445 213 G N -2.230 106.570 108.800 -0.001 0.000 2.163 213 G HA2 -0.149 3.811 3.960 0.000 0.000 0.213 213 G HA3 -0.149 3.811 3.960 0.000 0.000 0.213 213 G C 0.475 175.364 174.900 -0.018 0.000 0.991 213 G CA -0.041 45.055 45.100 -0.006 0.000 0.653 213 G HN 0.650 nan 8.290 nan 0.000 0.518 214 A N 0.228 123.028 122.820 -0.032 0.000 2.450 214 A HA 0.579 4.899 4.320 0.000 0.000 0.255 214 A C 1.051 178.572 177.584 -0.105 0.000 1.096 214 A CA 0.665 52.672 52.037 -0.050 0.000 0.778 214 A CB 0.362 19.321 19.000 -0.068 0.000 1.031 214 A HN 0.152 nan 8.150 nan 0.000 0.494 215 D N 0.872 121.215 120.400 -0.094 0.000 2.271 215 D HA 0.298 4.938 4.640 0.000 0.000 0.206 215 D C 0.599 176.763 176.300 -0.227 0.000 0.967 215 D CA 1.635 55.505 54.000 -0.217 0.000 0.867 215 D CB 0.468 41.232 40.800 -0.059 0.000 0.960 215 D HN 0.712 nan 8.370 nan 0.000 0.509 216 A N 0.104 122.883 122.820 -0.067 0.000 2.572 216 A HA 0.551 4.871 4.320 0.000 0.000 0.295 216 A C -1.407 176.016 177.584 -0.269 0.000 1.072 216 A CA -0.580 51.422 52.037 -0.059 0.000 0.691 216 A CB 2.128 21.219 19.000 0.152 0.000 1.291 216 A HN -0.076 nan 8.150 nan 0.000 0.404 217 V N 0.929 120.651 119.914 -0.319 0.000 2.628 217 V HA 0.950 5.070 4.120 0.000 0.000 0.306 217 V C 0.208 175.979 176.094 -0.538 0.000 1.045 217 V CA 0.715 62.736 62.300 -0.465 0.000 0.905 217 V CB 1.678 33.323 31.823 -0.296 0.000 0.997 217 V HN 1.919 nan 8.190 nan 0.000 0.436 218 G N 4.547 112.944 108.800 -0.672 0.000 2.645 218 G HA2 0.534 4.494 3.960 0.000 0.000 0.292 218 G HA3 0.534 4.494 3.960 0.000 0.000 0.292 218 G C -1.050 173.828 174.900 -0.036 0.000 1.415 218 G CA -0.756 44.167 45.100 -0.295 0.000 0.785 218 G HN 0.690 nan 8.290 nan 0.000 0.483 219 M N 1.815 121.520 119.600 0.175 0.000 3.036 219 M HA 0.404 4.884 4.480 0.000 0.000 0.323 219 M C 0.129 176.625 176.300 0.327 0.000 1.248 219 M CA -0.341 55.118 55.300 0.265 0.000 0.819 219 M CB 0.584 33.399 32.600 0.358 0.000 1.361 219 M HN 0.713 nan 8.290 nan 0.000 0.510 220 S N -3.294 112.557 115.700 0.251 0.000 2.647 220 S HA 0.547 5.017 4.470 0.000 0.000 0.276 220 S C 0.323 174.899 174.600 -0.040 0.000 1.184 220 S CA -0.039 58.184 58.200 0.038 0.000 1.025 220 S CB 1.217 64.341 63.200 -0.127 0.000 1.238 220 S HN 0.258 nan 8.310 nan 0.000 0.472 221 T N 0.281 114.737 114.554 -0.163 0.000 13.275 221 T HA -0.293 4.057 4.350 0.000 0.000 0.419 221 T C 1.445 176.024 174.700 -0.201 0.000 1.444 221 T CA 2.068 64.030 62.100 -0.230 0.000 2.363 221 T CB -2.264 66.343 68.868 -0.434 0.000 2.804 221 T HN 1.381 nan 8.240 nan 0.000 0.610 222 V N 3.261 123.038 119.914 -0.228 0.000 2.250 222 V HA -0.235 3.885 4.120 0.000 0.000 0.253 222 V C -0.199 175.771 176.094 -0.207 0.000 1.065 222 V CA 3.067 65.204 62.300 -0.271 0.000 1.039 222 V CB -1.830 29.764 31.823 -0.382 0.000 0.647 222 V HN 0.467 nan 8.190 nan 0.000 0.446 223 P HA -0.133 nan 4.420 nan 0.000 0.215 223 P C 1.543 178.757 177.300 -0.143 0.000 1.153 223 P CA 1.442 64.456 63.100 -0.143 0.000 0.853 223 P CB -0.041 31.581 31.700 -0.129 0.000 0.788 224 E N -0.929 119.178 120.200 -0.155 0.000 2.150 224 E HA -0.094 4.256 4.350 0.000 0.000 0.193 224 E C 1.959 178.472 176.600 -0.144 0.000 0.985 224 E CA 0.701 57.005 56.400 -0.159 0.000 0.814 224 E CB -0.968 28.633 29.700 -0.165 0.000 0.752 224 E HN 0.023 nan 8.360 nan 0.000 0.466 225 V N 1.239 121.071 119.914 -0.136 0.000 2.270 225 V HA -0.257 3.863 4.120 0.000 0.000 0.245 225 V C 2.107 178.128 176.094 -0.122 0.000 1.043 225 V CA 1.311 63.518 62.300 -0.156 0.000 1.014 225 V CB -0.432 31.301 31.823 -0.149 0.000 0.645 225 V HN 0.279 nan 8.190 nan 0.000 0.447 226 I N 0.906 121.433 120.570 -0.071 0.000 2.091 226 I HA -0.252 3.918 4.170 0.000 0.000 0.240 226 I C 2.711 178.791 176.117 -0.062 0.000 1.046 226 I CA 2.522 63.795 61.300 -0.045 0.000 1.306 226 I CB -1.477 36.489 38.000 -0.057 0.000 1.018 226 I HN 0.427 nan 8.210 nan 0.000 0.404 227 V N 0.292 120.144 119.914 -0.103 0.000 2.809 227 V HA 0.017 4.137 4.120 0.000 0.000 0.256 227 V C 2.562 178.593 176.094 -0.105 0.000 1.080 227 V CA 1.411 63.644 62.300 -0.112 0.000 1.102 227 V CB -0.613 31.093 31.823 -0.195 0.000 0.705 227 V HN 0.312 nan 8.190 nan 0.000 0.475 228 A N 0.753 123.504 122.820 -0.115 0.000 1.898 228 A HA -0.068 4.252 4.320 0.000 0.000 0.216 228 A C 2.341 179.873 177.584 -0.086 0.000 1.181 228 A CA 1.513 53.489 52.037 -0.102 0.000 0.620 228 A CB -0.537 18.402 19.000 -0.102 0.000 0.819 228 A HN 0.494 nan 8.150 nan 0.000 0.442 229 R N -0.679 119.772 120.500 -0.081 0.000 2.070 229 R HA -0.128 4.212 4.340 0.000 0.000 0.233 229 R C 2.132 178.416 176.300 -0.026 0.000 1.137 229 R CA 1.625 57.687 56.100 -0.063 0.000 0.945 229 R CB -1.451 28.809 30.300 -0.066 0.000 0.845 229 R HN 0.843 nan 8.270 nan 0.000 0.430 230 H N -0.276 118.729 119.070 -0.108 0.000 2.431 230 H HA -0.156 4.400 4.556 0.000 0.000 0.297 230 H C 1.481 176.740 175.328 -0.115 0.000 1.115 230 H CA 1.747 57.735 56.048 -0.100 0.000 1.277 230 H CB 0.283 29.974 29.762 -0.118 0.000 1.372 230 H HN 0.162 nan 8.280 nan 0.000 0.516 231 C N -0.701 118.482 119.300 -0.195 0.000 2.485 231 C HA 0.197 4.657 4.460 0.000 0.000 0.277 231 C C 2.147 176.997 174.990 -0.232 0.000 1.376 231 C CA 0.812 59.628 59.018 -0.337 0.000 1.759 231 C CB -0.043 27.470 27.740 -0.379 0.000 1.970 231 C HN 0.924 nan 8.230 nan 0.000 0.509 232 G N -0.656 108.069 108.800 -0.125 0.000 3.151 232 G HA2 -0.135 3.825 3.960 0.000 0.000 0.197 232 G HA3 -0.135 3.825 3.960 0.000 0.000 0.197 232 G C -0.121 174.761 174.900 -0.030 0.000 1.682 232 G CA -0.233 44.831 45.100 -0.060 0.000 1.205 232 G HN 0.181 nan 8.290 nan 0.000 0.510 233 L N 2.132 123.351 121.223 -0.006 0.000 4.305 233 L HA -0.099 4.242 4.340 0.000 0.000 0.522 233 L C 1.247 178.120 176.870 0.004 0.000 0.928 233 L CA 1.342 56.191 54.840 0.016 0.000 0.590 233 L CB -0.325 41.740 42.059 0.009 0.000 0.860 233 L HN 0.719 nan 8.230 nan 0.000 1.016 234 R N 2.801 123.322 120.500 0.036 0.000 2.502 234 R HA 0.298 4.638 4.340 0.000 0.000 0.292 234 R C -0.974 175.366 176.300 0.067 0.000 0.998 234 R CA -0.112 56.020 56.100 0.054 0.000 1.056 234 R CB 0.365 30.717 30.300 0.086 0.000 0.939 234 R HN 0.397 nan 8.270 nan 0.000 0.411 235 V N 7.020 126.954 119.914 0.034 0.000 2.588 235 V HA 0.572 4.692 4.120 0.000 0.000 0.304 235 V C -0.751 175.404 176.094 0.102 0.000 1.042 235 V CA -0.564 61.725 62.300 -0.018 0.000 0.877 235 V CB 1.224 32.924 31.823 -0.206 0.000 0.996 235 V HN 0.759 nan 8.190 nan 0.000 0.425 236 F N 1.988 121.896 119.950 -0.070 0.000 2.654 236 F HA 1.016 5.543 4.527 0.000 0.000 0.308 236 F C -0.177 175.540 175.800 -0.137 0.000 1.108 236 F CA -0.453 57.507 58.000 -0.068 0.000 0.957 236 F CB 1.952 40.885 39.000 -0.112 0.000 1.309 236 F HN 0.793 nan 8.300 nan 0.000 0.446 237 G N 1.117 109.728 108.800 -0.315 0.000 2.523 237 G HA2 0.582 4.542 3.960 0.000 0.000 0.291 237 G HA3 0.582 4.542 3.960 0.000 0.000 0.291 237 G C -2.379 172.121 174.900 -0.666 0.000 1.450 237 G CA -0.937 43.877 45.100 -0.476 0.000 0.790 237 G HN 0.667 nan 8.290 nan 0.000 0.496 238 F N -0.346 119.575 119.950 -0.048 0.000 2.671 238 F HA 0.852 5.379 4.527 0.000 0.000 0.373 238 F C 0.700 176.495 175.800 -0.007 0.000 1.122 238 F CA -0.987 57.003 58.000 -0.017 0.000 1.082 238 F CB 2.497 41.496 39.000 -0.001 0.000 1.399 238 F HN 0.432 nan 8.300 nan 0.000 0.509 239 S N 1.120 116.952 115.700 0.220 0.000 2.750 239 S HA 0.400 4.870 4.470 0.000 0.000 0.276 239 S C -1.657 173.034 174.600 0.152 0.000 1.165 239 S CA -0.484 57.829 58.200 0.188 0.000 1.047 239 S CB 0.661 64.003 63.200 0.238 0.000 1.056 239 S HN 0.529 nan 8.310 nan 0.000 0.481 240 L N 6.488 127.797 121.223 0.144 0.000 2.385 240 L HA 0.502 4.842 4.340 0.000 0.000 0.285 240 L C -0.679 176.256 176.870 0.107 0.000 1.125 240 L CA -0.163 54.740 54.840 0.105 0.000 0.890 240 L CB -0.195 41.929 42.059 0.108 0.000 1.251 240 L HN 0.563 nan 8.230 nan 0.000 0.445 241 I N 4.777 125.397 120.570 0.084 0.000 2.818 241 I HA -0.063 4.107 4.170 0.000 0.000 0.285 241 I C 1.725 177.905 176.117 0.105 0.000 1.160 241 I CA 0.805 62.175 61.300 0.116 0.000 1.370 241 I CB -0.088 37.992 38.000 0.132 0.000 1.440 241 I HN 0.776 nan 8.210 nan 0.000 0.555 242 T N 2.386 117.011 114.554 0.117 0.000 3.057 242 T HA 0.150 4.500 4.350 0.000 0.000 0.254 242 T C 0.499 175.262 174.700 0.104 0.000 1.094 242 T CA -0.040 62.127 62.100 0.112 0.000 1.088 242 T CB -0.268 68.682 68.868 0.136 0.000 0.934 242 T HN 0.661 nan 8.240 nan 0.000 0.497 243 N N -0.070 118.697 118.700 0.111 0.000 2.815 243 N HA 0.173 4.913 4.740 0.000 0.000 0.253 243 N C -1.978 173.587 175.510 0.092 0.000 1.202 243 N CA -0.979 52.131 53.050 0.099 0.000 0.925 243 N CB 1.499 40.053 38.487 0.112 0.000 1.622 243 N HN 0.025 nan 8.380 nan 0.000 0.497 244 K N 1.127 121.571 120.400 0.073 0.000 2.234 244 K HA 0.282 4.602 4.320 0.000 0.000 0.282 244 K C 0.466 177.087 176.600 0.034 0.000 1.039 244 K CA -0.733 55.586 56.287 0.053 0.000 0.928 244 K CB 1.766 34.292 32.500 0.045 0.000 1.039 244 K HN 0.484 nan 8.250 nan 0.000 0.470 245 V N 0.811 120.730 119.914 0.008 0.000 2.614 245 V HA 0.214 4.334 4.120 0.000 0.000 0.291 245 V C 0.187 176.266 176.094 -0.026 0.000 1.049 245 V CA -0.767 61.531 62.300 -0.004 0.000 1.038 245 V CB 0.288 32.087 31.823 -0.039 0.000 0.980 245 V HN 0.491 nan 8.190 nan 0.000 0.481 246 I N 5.168 125.722 120.570 -0.027 0.000 2.460 246 I HA 0.153 4.323 4.170 0.000 0.000 0.297 246 I C 1.222 177.276 176.117 -0.105 0.000 1.139 246 I CA 0.410 61.676 61.300 -0.055 0.000 1.340 246 I CB 0.735 38.706 38.000 -0.049 0.000 1.444 246 I HN 0.790 nan 8.210 nan 0.000 0.557 247 M N 4.384 123.923 119.600 -0.101 0.000 2.659 247 M HA 0.007 4.487 4.480 0.000 0.000 0.243 247 M C -0.235 175.961 176.300 -0.173 0.000 1.111 247 M CA 0.685 55.910 55.300 -0.124 0.000 1.070 247 M CB -0.353 32.193 32.600 -0.090 0.000 1.525 247 M HN 0.689 nan 8.290 nan 0.000 0.517 248 D N -3.381 116.901 120.400 -0.197 0.000 2.596 248 D HA 0.110 4.750 4.640 0.000 0.000 0.262 248 D C -0.477 175.652 176.300 -0.285 0.000 1.210 248 D CA -0.638 53.220 54.000 -0.237 0.000 0.873 248 D CB -0.077 40.681 40.800 -0.070 0.000 1.408 248 D HN 0.000 nan 8.370 nan 0.000 0.441 249 Y N -0.785 119.516 120.300 0.002 0.000 2.619 249 Y HA 0.159 4.709 4.550 0.000 0.000 0.308 249 Y C 0.320 176.222 175.900 0.003 0.000 1.192 249 Y CA 0.224 58.326 58.100 0.003 0.000 1.319 249 Y CB -0.161 38.301 38.460 0.002 0.000 1.030 249 Y HN 0.252 nan 8.280 nan 0.000 0.517 250 E N -0.169 120.076 120.200 0.074 0.000 1.932 250 E HA 0.193 4.543 4.350 0.000 0.000 0.259 250 E C 0.180 176.797 176.600 0.028 0.000 1.099 250 E CA -0.145 56.287 56.400 0.053 0.000 0.970 250 E CB 0.208 29.930 29.700 0.035 0.000 1.143 250 E HN 0.140 nan 8.360 nan 0.000 0.441 251 S N 1.467 117.191 115.700 0.040 0.000 2.232 251 S HA 0.231 4.701 4.470 0.000 0.000 0.240 251 S C 0.474 175.086 174.600 0.021 0.000 1.224 251 S CA -0.609 57.605 58.200 0.024 0.000 1.019 251 S CB 0.267 63.488 63.200 0.035 0.000 1.039 251 S HN 0.469 nan 8.310 nan 0.000 0.439 252 L N -0.543 120.690 121.223 0.018 0.000 4.813 252 L HA -0.127 4.213 4.340 0.000 0.000 0.434 252 L C 0.159 177.033 176.870 0.008 0.000 1.106 252 L CA 0.987 55.834 54.840 0.012 0.000 0.991 252 L CB -2.224 39.844 42.059 0.014 0.000 2.005 252 L HN 0.623 nan 8.230 nan 0.000 0.817 253 E N 0.889 121.094 120.200 0.008 0.000 2.183 253 E HA 0.535 4.885 4.350 0.000 0.000 0.271 253 E C -0.011 176.593 176.600 0.007 0.000 0.919 253 E CA -0.509 55.895 56.400 0.007 0.000 0.781 253 E CB 1.852 31.557 29.700 0.007 0.000 1.140 253 E HN -0.046 nan 8.360 nan 0.000 0.402 254 K N 0.927 121.331 120.400 0.007 0.000 2.280 254 K HA 0.766 5.086 4.320 0.000 0.000 0.234 254 K C -0.723 175.892 176.600 0.025 0.000 1.028 254 K CA -0.945 55.346 56.287 0.008 0.000 0.882 254 K CB 1.866 34.360 32.500 -0.010 0.000 1.194 254 K HN 0.414 nan 8.250 nan 0.000 0.458 255 A N 1.400 124.241 122.820 0.034 0.000 3.165 255 A HA 0.202 4.522 4.320 0.000 0.000 0.212 255 A C -0.605 177.024 177.584 0.075 0.000 0.935 255 A CA -0.633 51.456 52.037 0.087 0.000 1.100 255 A CB -0.408 18.675 19.000 0.139 0.000 1.260 255 A HN 0.624 nan 8.150 nan 0.000 0.532 256 N N 0.385 119.069 118.700 -0.027 0.000 2.518 256 N HA 0.062 4.802 4.740 0.000 0.000 0.266 256 N C 0.807 176.264 175.510 -0.089 0.000 1.196 256 N CA 0.301 53.268 53.050 -0.137 0.000 0.947 256 N CB 0.778 39.185 38.487 -0.133 0.000 1.098 256 N HN 0.677 nan 8.380 nan 0.000 0.450 257 H N 1.369 120.321 119.070 -0.196 0.000 2.482 257 H HA 0.059 4.615 4.556 0.000 0.000 0.286 257 H C 1.029 176.342 175.328 -0.024 0.000 1.017 257 H CA 1.288 57.326 56.048 -0.017 0.000 1.322 257 H CB 0.333 30.102 29.762 0.012 0.000 1.426 257 H HN 0.497 nan 8.280 nan 0.000 0.546 258 E N 0.850 120.733 120.200 -0.530 0.000 2.160 258 E HA -0.181 4.169 4.350 0.000 0.000 0.195 258 E C 0.990 177.407 176.600 -0.305 0.000 0.991 258 E CA 0.989 57.130 56.400 -0.432 0.000 0.810 258 E CB -0.153 29.430 29.700 -0.195 0.000 0.742 258 E HN 0.737 nan 8.360 nan 0.000 0.466 259 E N 1.756 121.829 120.200 -0.211 0.000 2.452 259 E HA 0.023 4.373 4.350 0.000 0.000 0.293 259 E C 0.618 177.171 176.600 -0.079 0.000 1.535 259 E CA -0.120 56.214 56.400 -0.110 0.000 1.816 259 E CB 0.052 29.713 29.700 -0.064 0.000 1.494 259 E HN -0.074 nan 8.360 nan 0.000 0.464 260 V N 3.047 122.879 119.914 -0.137 0.000 3.649 260 V HA -0.086 4.034 4.120 0.000 0.000 0.275 260 V C 1.855 177.948 176.094 -0.002 0.000 1.281 260 V CA 0.296 62.571 62.300 -0.042 0.000 1.143 260 V CB -0.389 31.384 31.823 -0.084 0.000 0.892 260 V HN 0.618 nan 8.190 nan 0.000 0.441 261 L N -0.407 120.802 121.223 -0.023 0.000 2.369 261 L HA -0.169 4.171 4.340 0.000 0.000 0.220 261 L C 2.256 179.139 176.870 0.021 0.000 1.119 261 L CA 2.329 57.167 54.840 -0.002 0.000 0.780 261 L CB -2.394 39.659 42.059 -0.010 0.000 0.906 261 L HN 0.381 nan 8.230 nan 0.000 0.442 262 A N 1.347 124.187 122.820 0.034 0.000 1.835 262 A HA 0.040 4.360 4.320 0.000 0.000 0.215 262 A C 2.550 180.167 177.584 0.054 0.000 1.199 262 A CA 2.145 54.211 52.037 0.048 0.000 0.615 262 A CB -0.974 18.063 19.000 0.062 0.000 0.838 262 A HN 0.538 nan 8.150 nan 0.000 0.444 263 A N -0.950 121.911 122.820 0.067 0.000 2.172 263 A HA 0.258 4.578 4.320 0.000 0.000 0.216 263 A C 1.840 179.460 177.584 0.060 0.000 1.154 263 A CA 1.422 53.505 52.037 0.077 0.000 0.701 263 A CB -0.829 18.235 19.000 0.107 0.000 0.789 263 A HN 0.875 nan 8.150 nan 0.000 0.465 264 G N -1.407 107.418 108.800 0.042 0.000 3.523 264 G HA2 0.362 4.322 3.960 0.000 0.000 0.270 264 G HA3 0.362 4.322 3.960 0.000 0.000 0.270 264 G C 0.585 175.500 174.900 0.024 0.000 1.134 264 G CA 0.285 45.401 45.100 0.027 0.000 0.825 264 G HN 0.345 nan 8.290 nan 0.000 0.534 265 K N 0.030 120.450 120.400 0.032 0.000 2.041 265 K HA 0.305 4.625 4.320 0.000 0.000 0.277 265 K C 1.495 178.115 176.600 0.033 0.000 0.965 265 K CA -0.176 56.129 56.287 0.029 0.000 1.138 265 K CB 0.142 32.660 32.500 0.030 0.000 3.194 265 K HN 0.004 nan 8.250 nan 0.000 1.085 266 Q N -0.362 119.459 119.800 0.035 0.000 2.217 266 Q HA 0.353 4.693 4.340 0.000 0.000 0.217 266 Q C 1.154 177.184 176.000 0.050 0.000 0.844 266 Q CA 0.406 56.232 55.803 0.037 0.000 0.957 266 Q CB 0.881 29.637 28.738 0.029 0.000 1.127 266 Q HN 0.369 nan 8.270 nan 0.000 0.503 267 A N 2.138 124.990 122.820 0.053 0.000 1.858 267 A HA -0.019 4.301 4.320 0.000 0.000 0.216 267 A C 2.424 180.052 177.584 0.073 0.000 1.190 267 A CA 1.920 53.996 52.037 0.065 0.000 0.617 267 A CB -0.880 18.157 19.000 0.061 0.000 0.827 267 A HN 0.478 nan 8.150 nan 0.000 0.443 268 A N -1.363 121.498 122.820 0.067 0.000 1.940 268 A HA -0.211 4.109 4.320 0.000 0.000 0.219 268 A C 2.104 179.728 177.584 0.067 0.000 1.176 268 A CA 1.814 53.893 52.037 0.070 0.000 0.631 268 A CB -0.470 18.570 19.000 0.066 0.000 0.814 268 A HN 0.500 nan 8.150 nan 0.000 0.446 269 Q N -0.441 119.395 119.800 0.060 0.000 2.119 269 Q HA -0.151 4.189 4.340 0.000 0.000 0.201 269 Q C 2.055 178.099 176.000 0.073 0.000 0.972 269 Q CA 1.815 57.652 55.803 0.057 0.000 0.847 269 Q CB -0.330 28.434 28.738 0.043 0.000 0.903 269 Q HN 0.684 nan 8.270 nan 0.000 0.433 270 K N 1.113 121.566 120.400 0.088 0.000 2.025 270 K HA -0.125 4.195 4.320 0.000 0.000 0.207 270 K C 1.859 178.575 176.600 0.194 0.000 1.049 270 K CA 0.796 57.158 56.287 0.125 0.000 0.933 270 K CB -0.633 31.953 32.500 0.143 0.000 0.714 270 K HN 0.152 nan 8.250 nan 0.000 0.438 271 L N 1.342 122.661 121.223 0.161 0.000 2.141 271 L HA -0.039 4.301 4.340 0.000 0.000 0.209 271 L C 1.664 178.577 176.870 0.071 0.000 1.094 271 L CA 1.716 56.638 54.840 0.137 0.000 0.763 271 L CB -0.490 41.611 42.059 0.070 0.000 0.908 271 L HN 0.318 nan 8.230 nan 0.000 0.437 272 E N -0.568 119.675 120.200 0.072 0.000 2.028 272 E HA -0.279 4.072 4.350 0.000 0.000 0.191 272 E C 2.050 178.687 176.600 0.061 0.000 0.988 272 E CA 1.512 57.941 56.400 0.047 0.000 0.799 272 E CB -0.223 29.504 29.700 0.046 0.000 0.755 272 E HN 0.758 nan 8.360 nan 0.000 0.447 273 Q N 0.457 120.311 119.800 0.090 0.000 2.061 273 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 273 Q C 2.185 178.280 176.000 0.158 0.000 0.984 273 Q CA 1.521 57.382 55.803 0.098 0.000 0.846 273 Q CB -0.643 28.143 28.738 0.080 0.000 0.902 273 Q HN 0.229 nan 8.270 nan 0.000 0.421 274 F N 2.250 122.205 119.950 0.008 0.000 2.154 274 F HA -0.165 4.362 4.527 0.000 0.000 0.301 274 F C 1.931 177.727 175.800 -0.006 0.000 1.087 274 F CA 0.907 58.915 58.000 0.013 0.000 1.274 274 F CB -0.467 38.559 39.000 0.044 0.000 1.009 274 F HN -0.067 nan 8.300 nan 0.000 0.485 275 V N -0.874 118.938 119.914 -0.170 0.000 2.453 275 V HA -0.215 3.905 4.120 0.000 0.000 0.247 275 V C 2.570 178.660 176.094 -0.006 0.000 1.048 275 V CA 1.765 63.958 62.300 -0.178 0.000 1.049 275 V CB -0.850 30.916 31.823 -0.095 0.000 0.672 275 V HN 0.318 nan 8.190 nan 0.000 0.457 276 S N 0.097 115.817 115.700 0.033 0.000 2.348 276 S HA -0.132 4.338 4.470 0.000 0.000 0.221 276 S C 1.896 176.542 174.600 0.077 0.000 1.033 276 S CA 1.745 59.980 58.200 0.058 0.000 1.010 276 S CB -0.322 62.914 63.200 0.059 0.000 0.891 276 S HN 0.503 nan 8.310 nan 0.000 0.442 277 I N 1.534 122.164 120.570 0.099 0.000 2.151 277 I HA -0.212 3.958 4.170 0.000 0.000 0.243 277 I C 1.932 178.117 176.117 0.112 0.000 1.080 277 I CA 1.154 62.523 61.300 0.114 0.000 1.339 277 I CB -0.423 37.677 38.000 0.167 0.000 1.039 277 I HN 0.222 nan 8.210 nan 0.000 0.409 278 L N -0.085 121.204 121.223 0.111 0.000 2.447 278 L HA -0.210 4.130 4.340 0.000 0.000 0.225 278 L C 2.459 179.392 176.870 0.106 0.000 1.148 278 L CA 0.472 55.371 54.840 0.098 0.000 0.808 278 L CB -0.366 41.731 42.059 0.064 0.000 0.928 278 L HN 0.356 nan 8.230 nan 0.000 0.448 279 M N -0.786 118.880 119.600 0.109 0.000 2.279 279 M HA -0.165 4.315 4.480 0.000 0.000 0.264 279 M C 2.499 178.848 176.300 0.082 0.000 1.062 279 M CA 1.687 57.052 55.300 0.109 0.000 1.099 279 M CB -1.163 31.494 32.600 0.095 0.000 1.394 279 M HN 0.306 nan 8.290 nan 0.000 0.426 280 A N -0.851 122.010 122.820 0.069 0.000 1.930 280 A HA -0.076 4.244 4.320 0.000 0.000 0.217 280 A C 2.403 180.010 177.584 0.037 0.000 1.175 280 A CA 1.822 53.890 52.037 0.051 0.000 0.627 280 A CB -0.611 18.418 19.000 0.050 0.000 0.815 280 A HN 0.475 nan 8.150 nan 0.000 0.443 281 S N -0.495 115.222 115.700 0.029 0.000 2.489 281 S HA 0.155 4.625 4.470 0.000 0.000 0.228 281 S C 0.679 175.258 174.600 -0.035 0.000 0.995 281 S CA -0.007 58.187 58.200 -0.009 0.000 0.934 281 S CB -0.328 62.850 63.200 -0.037 0.000 0.771 281 S HN 0.486 nan 8.310 nan 0.000 0.522 282 I N 3.308 123.878 120.570 0.000 0.000 2.517 282 I HA 0.121 4.291 4.170 0.000 0.000 0.285 282 I C -2.392 173.743 176.117 0.030 0.000 1.106 282 I CA -2.216 59.096 61.300 0.021 0.000 1.402 282 I CB 0.616 38.684 38.000 0.113 0.000 1.399 282 I HN -0.089 nan 8.210 nan 0.000 0.535 283 P HA 0.047 nan 4.420 nan 0.000 0.266 283 P C -0.747 176.575 177.300 0.037 0.000 1.193 283 P CA 0.073 63.186 63.100 0.022 0.000 0.770 283 P CB 0.513 32.223 31.700 0.017 0.000 0.836 284 L N 5.257 126.500 121.223 0.033 0.000 2.375 284 L HA 0.385 4.725 4.340 0.000 0.000 0.268 284 L C -0.942 175.949 176.870 0.035 0.000 1.058 284 L CA -1.292 53.571 54.840 0.038 0.000 0.803 284 L CB 0.665 42.744 42.059 0.033 0.000 1.212 284 L HN 0.389 nan 8.230 nan 0.000 0.451 285 P HA 0.013 nan 4.420 nan 0.000 0.240 285 P C 0.151 177.468 177.300 0.028 0.000 1.190 285 P CA 0.567 63.687 63.100 0.035 0.000 0.781 285 P CB 0.467 32.191 31.700 0.039 0.000 0.931 286 D N 0.172 120.588 120.400 0.026 0.000 2.075 286 D HA -0.098 4.542 4.640 0.000 0.000 0.196 286 D C 1.597 177.907 176.300 0.017 0.000 0.985 286 D CA 1.591 55.603 54.000 0.020 0.000 0.834 286 D CB 0.034 40.845 40.800 0.019 0.000 0.987 286 D HN 0.096 nan 8.370 nan 0.000 0.452 287 K N -2.882 117.529 120.400 0.017 0.000 9.655 287 K HA -0.265 4.056 4.320 0.000 0.000 0.407 287 K C -0.451 176.156 176.600 0.011 0.000 1.104 287 K CA 1.038 57.333 56.287 0.014 0.000 1.557 287 K CB -1.541 30.966 32.500 0.012 0.000 0.621 287 K HN 0.391 nan 8.250 nan 0.000 0.941 288 A N 0.819 123.645 122.820 0.010 0.000 2.800 288 A HA 0.008 4.328 4.320 0.000 0.000 0.292 288 A C 0.487 178.075 177.584 0.007 0.000 1.474 288 A CA 2.257 54.298 52.037 0.007 0.000 0.744 288 A CB -2.220 16.784 19.000 0.007 0.000 1.044 288 A HN 1.578 nan 8.150 nan 0.000 0.489 289 S N 0.000 115.704 115.700 0.007 0.000 2.498 289 S HA 0.000 4.470 4.470 0.000 0.000 0.327 289 S CA 0.000 58.203 58.200 0.006 0.000 1.107 289 S CB 0.000 63.203 63.200 0.005 0.000 0.593 289 S HN 0.000 nan 8.310 nan 0.000 0.517