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 3d1v_1_A 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 0.000 176.547 176.600 -0.088 0.000 1.382 2 E CA 0.000 56.477 56.400 0.129 0.000 0.976 2 E CB 0.000 29.701 29.700 0.003 0.000 0.812 3 N N 0.863 119.208 118.700 -0.592 0.000 2.003 3 N HA -0.190 4.550 4.740 -0.001 0.000 0.281 3 N C 1.124 175.555 175.510 -1.799 0.000 1.205 3 N CA 2.794 55.134 53.050 -1.183 0.000 0.840 3 N CB -0.086 37.604 38.487 -1.329 0.000 1.049 3 N HN 0.720 nan 8.380 nan 0.000 0.480 4 G N 0.293 108.311 108.800 -1.304 0.000 2.562 4 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.241 4 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.241 4 G C -0.439 173.912 174.900 -0.915 0.000 1.120 4 G CA 0.768 45.060 45.100 -1.347 0.000 0.673 4 G HN 0.611 nan 8.290 nan 0.000 0.519 5 Y N 2.051 122.047 120.300 -0.505 0.000 2.377 5 Y HA 0.609 5.159 4.550 -0.001 0.000 0.339 5 Y C 1.056 176.857 175.900 -0.165 0.000 1.011 5 Y CA -0.381 57.528 58.100 -0.318 0.000 1.093 5 Y CB 1.835 40.026 38.460 -0.449 0.000 1.201 5 Y HN 0.354 nan 8.280 nan 0.000 0.455 6 T N -1.813 112.802 114.554 0.101 0.000 2.897 6 T HA 0.143 4.492 4.350 -0.001 0.000 0.278 6 T C 0.776 175.695 174.700 0.365 0.000 0.981 6 T CA -0.474 61.742 62.100 0.192 0.000 0.973 6 T CB 0.685 69.633 68.868 0.134 0.000 1.092 6 T HN 0.652 nan 8.240 nan 0.000 0.543 7 Y N 1.534 122.028 120.300 0.324 0.000 2.207 7 Y HA -0.152 4.398 4.550 -0.001 0.000 0.287 7 Y C 2.448 178.530 175.900 0.303 0.000 1.156 7 Y CA 2.072 60.422 58.100 0.416 0.000 1.182 7 Y CB -0.244 38.316 38.460 0.167 0.000 0.979 7 Y HN 0.687 nan 8.280 nan 0.000 0.521 8 E N -0.040 120.321 120.200 0.267 0.000 2.110 8 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 8 E C 1.656 178.302 176.600 0.077 0.000 0.988 8 E CA 1.385 57.874 56.400 0.148 0.000 0.804 8 E CB -0.691 29.083 29.700 0.123 0.000 0.745 8 E HN 0.568 nan 8.360 nan 0.000 0.458 9 D N 0.509 120.943 120.400 0.057 0.000 2.104 9 D HA -0.160 4.479 4.640 -0.001 0.000 0.194 9 D C 2.051 178.337 176.300 -0.022 0.000 0.994 9 D CA 1.098 55.091 54.000 -0.010 0.000 0.830 9 D CB -0.524 40.242 40.800 -0.057 0.000 0.959 9 D HN 0.272 nan 8.370 nan 0.000 0.452 10 Y N 1.216 121.510 120.300 -0.010 0.000 2.145 10 Y HA -0.131 4.419 4.550 -0.001 0.000 0.286 10 Y C 2.441 178.265 175.900 -0.127 0.000 1.145 10 Y CA 0.905 58.945 58.100 -0.101 0.000 1.148 10 Y CB -0.242 38.142 38.460 -0.125 0.000 0.981 10 Y HN -0.179 nan 8.280 nan 0.000 0.507 11 K N 0.539 120.917 120.400 -0.037 0.000 2.032 11 K HA -0.177 4.142 4.320 -0.001 0.000 0.209 11 K C 1.612 178.245 176.600 0.056 0.000 1.048 11 K CA 1.463 57.734 56.287 -0.027 0.000 0.927 11 K CB -0.694 31.789 32.500 -0.027 0.000 0.712 11 K HN 0.363 nan 8.250 nan 0.000 0.441 12 N N 0.157 118.897 118.700 0.067 0.000 2.094 12 N HA -0.125 4.614 4.740 -0.001 0.000 0.191 12 N C 1.789 177.374 175.510 0.126 0.000 1.023 12 N CA 1.605 54.713 53.050 0.097 0.000 0.857 12 N CB -0.731 37.799 38.487 0.072 0.000 1.013 12 N HN 0.207 nan 8.380 nan 0.000 0.426 13 T N 0.846 115.461 114.554 0.101 0.000 2.777 13 T HA -0.003 4.347 4.350 -0.001 0.000 0.266 13 T C 1.969 176.781 174.700 0.186 0.000 1.040 13 T CA 1.290 63.465 62.100 0.125 0.000 1.141 13 T CB -0.296 68.668 68.868 0.160 0.000 0.868 13 T HN 0.359 nan 8.240 nan 0.000 0.444 14 A N 1.536 124.441 122.820 0.142 0.000 1.855 14 A HA -0.116 4.203 4.320 -0.001 0.000 0.215 14 A C 2.169 179.846 177.584 0.155 0.000 1.191 14 A CA 1.689 53.810 52.037 0.141 0.000 0.613 14 A CB -0.679 18.370 19.000 0.081 0.000 0.829 14 A HN 0.530 nan 8.150 nan 0.000 0.442 15 E N -1.585 118.700 120.200 0.141 0.000 2.065 15 E HA -0.298 4.052 4.350 -0.001 0.000 0.201 15 E C 1.747 178.471 176.600 0.205 0.000 1.016 15 E CA 1.690 58.176 56.400 0.143 0.000 0.818 15 E CB -0.310 29.466 29.700 0.128 0.000 0.749 15 E HN 0.821 nan 8.360 nan 0.000 0.453 16 W N 0.861 122.184 121.300 0.038 0.000 2.364 16 W HA -0.143 4.516 4.660 -0.001 0.000 0.281 16 W C 1.642 178.169 176.519 0.014 0.000 1.219 16 W CA 1.134 58.499 57.345 0.034 0.000 1.220 16 W CB 0.050 29.453 29.460 -0.095 0.000 1.127 16 W HN 0.038 nan 8.180 nan 0.000 0.556 17 L N -0.920 120.463 121.223 0.267 0.000 2.298 17 L HA -0.120 4.220 4.340 -0.001 0.000 0.209 17 L C 2.182 179.018 176.870 -0.057 0.000 1.084 17 L CA -0.054 54.827 54.840 0.068 0.000 0.816 17 L CB -0.674 41.483 42.059 0.163 0.000 0.967 17 L HN -0.031 nan 8.230 nan 0.000 0.460 18 L N 0.141 121.381 121.223 0.028 0.000 1.961 18 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 18 L C 2.676 179.527 176.870 -0.033 0.000 1.072 18 L CA 2.289 57.134 54.840 0.009 0.000 0.749 18 L CB -1.235 40.850 42.059 0.043 0.000 0.889 18 L HN 0.319 nan 8.230 nan 0.000 0.432 19 S N -2.214 113.474 115.700 -0.020 0.000 2.723 19 S HA -0.122 4.348 4.470 -0.001 0.000 0.231 19 S C 1.087 175.564 174.600 -0.204 0.000 0.967 19 S CA 0.632 58.784 58.200 -0.080 0.000 0.958 19 S CB -0.652 62.520 63.200 -0.047 0.000 0.778 19 S HN 0.572 nan 8.310 nan 0.000 0.537 20 H N -0.472 118.391 119.070 -0.346 0.000 3.078 20 H HA 0.446 5.002 4.556 -0.001 0.000 0.263 20 H C -0.051 175.174 175.328 -0.171 0.000 1.177 20 H CA 0.080 55.892 56.048 -0.394 0.000 1.128 20 H CB 1.171 30.441 29.762 -0.820 0.000 1.623 20 H HN 0.376 nan 8.280 nan 0.000 0.592 21 T N -0.826 113.689 114.554 -0.065 0.000 2.894 21 T HA 0.185 4.535 4.350 -0.001 0.000 0.309 21 T C 0.562 175.251 174.700 -0.018 0.000 1.208 21 T CA -0.651 61.431 62.100 -0.029 0.000 1.016 21 T CB 1.261 69.996 68.868 -0.221 0.000 1.192 21 T HN -0.136 nan 8.240 nan 0.000 0.491 22 K N 1.120 121.538 120.400 0.030 0.000 2.057 22 K HA 0.037 4.357 4.320 -0.001 0.000 0.206 22 K C 0.785 177.334 176.600 -0.085 0.000 1.050 22 K CA 1.123 57.355 56.287 -0.092 0.000 0.935 22 K CB -0.412 31.932 32.500 -0.261 0.000 0.715 22 K HN 0.642 nan 8.250 nan 0.000 0.439 23 H N 1.711 120.751 119.070 -0.050 0.000 2.897 23 H HA 0.047 4.603 4.556 -0.001 0.000 0.347 23 H C 0.149 175.482 175.328 0.008 0.000 1.068 23 H CA 0.350 56.379 56.048 -0.032 0.000 1.426 23 H CB 0.488 30.221 29.762 -0.048 0.000 1.410 23 H HN -0.147 nan 8.280 nan 0.000 0.597 24 R N 3.785 124.372 120.500 0.145 0.000 2.337 24 R HA 0.285 4.625 4.340 -0.001 0.000 0.319 24 R C -2.560 173.810 176.300 0.116 0.000 0.954 24 R CA -2.147 54.030 56.100 0.128 0.000 0.840 24 R CB 1.326 31.678 30.300 0.087 0.000 1.164 24 R HN 0.530 nan 8.270 nan 0.000 0.472 25 P HA 0.257 nan 4.420 nan 0.000 0.286 25 P C -0.210 177.086 177.300 -0.006 0.000 1.261 25 P CA -0.453 62.652 63.100 0.008 0.000 0.821 25 P CB 1.896 33.542 31.700 -0.091 0.000 1.013 26 Q N 0.931 120.721 119.800 -0.016 0.000 2.394 26 Q HA 0.141 4.480 4.340 -0.001 0.000 0.218 26 Q C -0.184 175.798 176.000 -0.029 0.000 0.907 26 Q CA 0.815 56.621 55.803 0.004 0.000 0.919 26 Q CB 0.664 29.426 28.738 0.039 0.000 1.051 26 Q HN 0.285 nan 8.270 nan 0.000 0.538 27 V N 1.428 121.299 119.914 -0.073 0.000 2.448 27 V HA 0.588 4.708 4.120 -0.001 0.000 0.295 27 V C -0.466 175.484 176.094 -0.241 0.000 1.025 27 V CA -0.685 61.552 62.300 -0.105 0.000 0.859 27 V CB 1.337 33.127 31.823 -0.056 0.000 0.988 27 V HN 0.233 nan 8.190 nan 0.000 0.431 28 A N 5.877 128.526 122.820 -0.286 0.000 2.312 28 A HA 0.920 5.240 4.320 -0.001 0.000 0.326 28 A C -0.745 176.654 177.584 -0.308 0.000 1.172 28 A CA -0.444 51.311 52.037 -0.470 0.000 0.821 28 A CB 0.597 19.163 19.000 -0.723 0.000 1.166 28 A HN 0.753 nan 8.150 nan 0.000 0.493 29 I N 1.673 122.064 120.570 -0.299 0.000 2.509 29 I HA 0.466 4.635 4.170 -0.001 0.000 0.293 29 I C -0.684 175.351 176.117 -0.136 0.000 1.020 29 I CA -0.151 61.030 61.300 -0.199 0.000 1.088 29 I CB 2.025 39.931 38.000 -0.158 0.000 1.267 29 I HN 0.489 nan 8.210 nan 0.000 0.430 30 I N 4.804 125.312 120.570 -0.103 0.000 2.447 30 I HA 0.370 4.540 4.170 -0.001 0.000 0.287 30 I C -0.744 175.337 176.117 -0.060 0.000 1.023 30 I CA -0.400 60.860 61.300 -0.066 0.000 1.083 30 I CB 1.541 39.495 38.000 -0.076 0.000 1.245 30 I HN 0.566 nan 8.210 nan 0.000 0.434 31 C N 4.291 123.574 119.300 -0.028 0.000 2.398 31 C HA 0.789 5.249 4.460 -0.001 0.000 0.364 31 C C 1.115 176.122 174.990 0.029 0.000 1.219 31 C CA -0.369 58.652 59.018 0.005 0.000 2.312 31 C CB 0.703 28.457 27.740 0.024 0.000 2.428 31 C HN 0.921 nan 8.230 nan 0.000 0.564 32 G N 0.906 109.738 108.800 0.053 0.000 2.753 32 G HA2 0.577 4.536 3.960 -0.001 0.000 0.285 32 G HA3 0.577 4.536 3.960 -0.001 0.000 0.285 32 G C -0.554 174.422 174.900 0.127 0.000 1.344 32 G CA -0.311 44.842 45.100 0.088 0.000 1.050 32 G HN 0.811 nan 8.290 nan 0.000 0.532 33 S N -1.067 114.732 115.700 0.165 0.000 2.576 33 S HA 0.427 4.897 4.470 -0.001 0.000 0.276 33 S C 1.329 176.125 174.600 0.327 0.000 1.339 33 S CA 0.537 58.896 58.200 0.265 0.000 1.039 33 S CB 1.071 64.499 63.200 0.381 0.000 0.902 33 S HN 2.067 nan 8.310 nan 0.000 0.516 34 G N 0.924 109.924 108.800 0.335 0.000 2.166 34 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.260 34 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.260 34 G C 0.195 175.201 174.900 0.176 0.000 0.986 34 G CA 0.553 45.823 45.100 0.283 0.000 0.683 34 G HN 0.724 nan 8.290 nan 0.000 0.527 35 L N -0.579 120.722 121.223 0.130 0.000 3.168 35 L HA 0.453 4.792 4.340 -0.001 0.000 0.277 35 L C 2.126 179.038 176.870 0.070 0.000 1.245 35 L CA 0.253 55.146 54.840 0.089 0.000 1.035 35 L CB 0.349 42.450 42.059 0.071 0.000 1.399 35 L HN 0.132 nan 8.230 nan 0.000 0.580 36 G N 0.278 109.123 108.800 0.076 0.000 2.572 36 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.216 36 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.216 36 G C 1.464 176.390 174.900 0.044 0.000 1.133 36 G CA 0.693 45.826 45.100 0.055 0.000 0.791 36 G HN 0.442 nan 8.290 nan 0.000 0.538 37 G N 1.048 109.879 108.800 0.052 0.000 2.448 37 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.219 37 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.219 37 G C 1.646 176.568 174.900 0.038 0.000 1.127 37 G CA 0.677 45.804 45.100 0.045 0.000 0.766 37 G HN 0.451 nan 8.290 nan 0.000 0.552 38 L N 1.633 122.878 121.223 0.037 0.000 2.261 38 L HA -0.111 4.229 4.340 -0.001 0.000 0.216 38 L C 3.058 179.940 176.870 0.020 0.000 1.114 38 L CA 1.988 56.847 54.840 0.030 0.000 0.777 38 L CB -0.422 41.652 42.059 0.026 0.000 0.910 38 L HN 0.402 nan 8.230 nan 0.000 0.440 39 T N -4.359 110.204 114.554 0.015 0.000 3.007 39 T HA -0.149 4.200 4.350 -0.001 0.000 0.270 39 T C 1.366 176.076 174.700 0.017 0.000 1.107 39 T CA 0.986 63.089 62.100 0.006 0.000 1.118 39 T CB -0.491 68.379 68.868 0.003 0.000 0.889 39 T HN 0.388 nan 8.240 nan 0.000 0.506 40 D N 2.301 122.716 120.400 0.024 0.000 2.097 40 D HA -0.090 4.549 4.640 -0.001 0.000 0.195 40 D C 1.992 178.313 176.300 0.036 0.000 0.989 40 D CA 1.067 55.085 54.000 0.029 0.000 0.827 40 D CB -0.244 40.573 40.800 0.029 0.000 0.966 40 D HN 0.480 nan 8.370 nan 0.000 0.456 41 K N 0.355 120.777 120.400 0.038 0.000 2.520 41 K HA -0.078 4.242 4.320 -0.001 0.000 0.197 41 K C 0.970 177.605 176.600 0.058 0.000 1.044 41 K CA 0.209 56.524 56.287 0.046 0.000 0.938 41 K CB -0.090 32.437 32.500 0.045 0.000 0.767 41 K HN 0.241 nan 8.250 nan 0.000 0.481 42 L N 1.495 122.748 121.223 0.050 0.000 2.452 42 L HA 0.046 4.386 4.340 -0.001 0.000 0.267 42 L C 0.725 177.657 176.870 0.104 0.000 1.188 42 L CA -0.034 54.845 54.840 0.066 0.000 0.821 42 L CB 0.864 42.940 42.059 0.029 0.000 1.102 42 L HN 0.122 nan 8.230 nan 0.000 0.470 43 T N -0.858 113.800 114.554 0.174 0.000 2.893 43 T HA 0.328 4.677 4.350 -0.001 0.000 0.293 43 T C -0.386 174.491 174.700 0.295 0.000 1.027 43 T CA -0.660 61.555 62.100 0.192 0.000 0.988 43 T CB 1.829 70.798 68.868 0.168 0.000 1.043 43 T HN 0.648 nan 8.240 nan 0.000 0.461 44 Q N -0.088 119.849 119.800 0.229 0.000 2.487 44 Q HA -0.167 4.173 4.340 -0.001 0.000 0.279 44 Q C 0.369 176.528 176.000 0.265 0.000 1.228 44 Q CA 0.610 56.583 55.803 0.282 0.000 0.873 44 Q CB -2.107 26.889 28.738 0.430 0.000 1.260 44 Q HN 1.293 nan 8.270 nan 0.000 0.471 45 A N 1.244 124.140 122.820 0.126 0.000 2.561 45 A HA 0.108 4.428 4.320 -0.001 0.000 0.251 45 A C 0.391 177.978 177.584 0.005 0.000 1.062 45 A CA 0.668 52.723 52.037 0.030 0.000 0.761 45 A CB 0.226 19.240 19.000 0.024 0.000 0.986 45 A HN 0.368 nan 8.150 nan 0.000 0.510 46 Q N 2.713 122.462 119.800 -0.085 0.000 2.347 46 Q HA 0.554 4.894 4.340 -0.001 0.000 0.262 46 Q C -1.045 174.875 176.000 -0.134 0.000 0.980 46 Q CA -0.408 55.319 55.803 -0.128 0.000 0.867 46 Q CB 0.694 29.351 28.738 -0.136 0.000 1.242 46 Q HN 0.733 nan 8.270 nan 0.000 0.453 47 I N 3.728 124.178 120.570 -0.200 0.000 2.472 47 I HA 0.307 4.477 4.170 -0.001 0.000 0.290 47 I C -0.659 175.263 176.117 -0.324 0.000 1.016 47 I CA -0.282 60.944 61.300 -0.124 0.000 1.348 47 I CB 0.686 38.641 38.000 -0.075 0.000 1.417 47 I HN 0.530 nan 8.210 nan 0.000 0.521 48 F N 2.708 122.713 119.950 0.091 0.000 2.540 48 F HA 0.306 4.833 4.527 -0.001 0.000 0.317 48 F C 0.036 175.839 175.800 0.004 0.000 1.104 48 F CA -0.784 57.271 58.000 0.093 0.000 0.913 48 F CB 1.517 40.615 39.000 0.163 0.000 1.170 48 F HN 0.379 nan 8.300 nan 0.000 0.450 49 D N 1.020 121.536 120.400 0.194 0.000 2.345 49 D HA 0.126 4.766 4.640 -0.001 0.000 0.247 49 D C 0.549 176.896 176.300 0.078 0.000 1.108 49 D CA 0.160 54.179 54.000 0.032 0.000 0.894 49 D CB 0.749 41.569 40.800 0.035 0.000 1.203 49 D HN 0.339 nan 8.370 nan 0.000 0.430 50 Y N 1.727 122.001 120.300 -0.044 0.000 2.097 50 Y HA -0.244 4.306 4.550 -0.001 0.000 0.282 50 Y C 2.472 178.335 175.900 -0.062 0.000 1.152 50 Y CA 0.857 58.862 58.100 -0.157 0.000 1.136 50 Y CB -1.138 37.390 38.460 0.113 0.000 0.975 50 Y HN 0.431 nan 8.280 nan 0.000 0.498 51 S N 0.098 115.920 115.700 0.204 0.000 2.396 51 S HA -0.434 4.035 4.470 -0.001 0.000 0.476 51 S C 1.611 176.218 174.600 0.012 0.000 1.048 51 S CA 2.533 60.786 58.200 0.088 0.000 2.784 51 S CB -1.200 62.040 63.200 0.066 0.000 2.036 51 S HN 0.764 nan 8.310 nan 0.000 0.520 52 E N 1.405 121.616 120.200 0.017 0.000 2.409 52 E HA 0.083 4.432 4.350 -0.001 0.000 0.198 52 E C 0.329 176.671 176.600 -0.429 0.000 1.024 52 E CA 0.539 56.910 56.400 -0.048 0.000 0.861 52 E CB -0.410 29.412 29.700 0.203 0.000 0.788 52 E HN 0.577 nan 8.360 nan 0.000 0.521 53 I N 2.253 122.577 120.570 -0.410 0.000 2.325 53 I HA 0.083 4.253 4.170 -0.001 0.000 0.291 53 I C -1.640 174.187 176.117 -0.484 0.000 1.019 53 I CA -2.411 58.453 61.300 -0.727 0.000 1.302 53 I CB 1.074 38.812 38.000 -0.436 0.000 1.401 53 I HN -0.271 nan 8.210 nan 0.000 0.485 54 P HA -0.261 nan 4.420 nan 0.000 0.224 54 P C 0.584 177.799 177.300 -0.141 0.000 1.153 54 P CA 1.830 64.701 63.100 -0.382 0.000 0.947 54 P CB 0.070 31.529 31.700 -0.402 0.000 0.790 55 N N -3.321 115.364 118.700 -0.024 0.000 2.200 55 N HA 0.105 4.845 4.740 -0.001 0.000 0.224 55 N C -0.150 175.240 175.510 -0.201 0.000 1.179 55 N CA -0.207 52.776 53.050 -0.111 0.000 0.877 55 N CB 0.210 38.595 38.487 -0.170 0.000 1.072 55 N HN 0.119 nan 8.380 nan 0.000 0.519 56 F N 2.813 122.660 119.950 -0.171 0.000 2.484 56 F HA 0.211 4.737 4.527 -0.001 0.000 0.360 56 F C -1.689 173.997 175.800 -0.190 0.000 1.101 56 F CA -1.594 56.343 58.000 -0.106 0.000 1.251 56 F CB 0.576 39.586 39.000 0.016 0.000 1.132 56 F HN -0.090 nan 8.300 nan 0.000 0.570 57 P HA -0.022 nan 4.420 nan 0.000 0.263 57 P C -0.542 176.771 177.300 0.021 0.000 1.175 57 P CA 0.407 63.283 63.100 -0.373 0.000 0.761 57 P CB 0.421 31.399 31.700 -1.203 0.000 0.794 58 R N 1.738 122.316 120.500 0.130 0.000 2.577 58 R HA 0.348 4.688 4.340 -0.001 0.000 0.269 58 R C 0.629 177.160 176.300 0.385 0.000 1.084 58 R CA -0.346 55.943 56.100 0.315 0.000 1.163 58 R CB 0.631 31.037 30.300 0.177 0.000 1.100 58 R HN 0.518 nan 8.270 nan 0.000 0.547 59 S N -0.327 115.668 115.700 0.492 0.000 2.625 59 S HA 0.025 4.495 4.470 -0.001 0.000 0.262 59 S C 1.284 176.053 174.600 0.281 0.000 1.223 59 S CA -0.356 58.154 58.200 0.518 0.000 0.993 59 S CB 0.851 64.278 63.200 0.379 0.000 1.051 59 S HN 0.784 nan 8.310 nan 0.000 0.562 60 T N -3.042 111.655 114.554 0.239 0.000 3.086 60 T HA 0.354 4.704 4.350 -0.001 0.000 0.250 60 T C 0.610 175.357 174.700 0.079 0.000 1.074 60 T CA 0.288 62.444 62.100 0.093 0.000 0.988 60 T CB 0.089 68.954 68.868 -0.006 0.000 0.988 60 T HN 0.353 nan 8.240 nan 0.000 0.530 61 V N 0.268 120.241 119.914 0.097 0.000 3.373 61 V HA 0.185 4.304 4.120 -0.001 0.000 0.249 61 V C -2.638 173.525 176.094 0.115 0.000 1.785 61 V CA -0.045 62.303 62.300 0.080 0.000 0.924 61 V CB 0.422 32.287 31.823 0.070 0.000 0.934 61 V HN 0.529 nan 8.190 nan 0.000 0.388 62 P HA 0.686 nan 4.420 nan 0.000 0.293 62 P C 0.257 177.619 177.300 0.103 0.000 1.427 62 P CA 0.720 63.941 63.100 0.202 0.000 1.031 62 P CB 1.033 32.888 31.700 0.258 0.000 1.035 63 G N 3.667 112.480 108.800 0.021 0.000 2.784 63 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.204 63 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.204 63 G C 0.741 175.424 174.900 -0.362 0.000 1.300 63 G CA -0.013 44.987 45.100 -0.166 0.000 0.863 63 G HN 0.557 nan 8.290 nan 0.000 0.541 64 H N 1.237 120.302 119.070 -0.009 0.000 2.553 64 H HA 0.629 5.185 4.556 -0.001 0.000 0.265 64 H C 2.427 177.744 175.328 -0.018 0.000 0.964 64 H CA 1.128 57.159 56.048 -0.028 0.000 1.156 64 H CB 0.337 30.094 29.762 -0.008 0.000 1.411 64 H HN 0.622 nan 8.280 nan 0.000 0.558 65 A N 1.069 123.936 122.820 0.079 0.000 2.252 65 A HA 0.192 4.512 4.320 -0.001 0.000 0.207 65 A C 1.694 179.266 177.584 -0.021 0.000 1.194 65 A CA 0.616 52.681 52.037 0.048 0.000 0.809 65 A CB -0.477 18.577 19.000 0.090 0.000 0.814 65 A HN 0.391 nan 8.150 nan 0.000 0.482 66 G N 0.880 109.586 108.800 -0.157 0.000 3.727 66 G HA2 0.501 4.461 3.960 -0.001 0.000 0.301 66 G HA3 0.501 4.461 3.960 -0.001 0.000 0.301 66 G C -0.125 174.119 174.900 -1.093 0.000 1.128 66 G CA -0.682 44.136 45.100 -0.469 0.000 1.545 66 G HN 0.575 nan 8.290 nan 0.000 0.555 67 R N -0.189 119.862 120.500 -0.748 0.000 2.808 67 R HA 0.729 5.068 4.340 -0.001 0.000 0.272 67 R C -1.523 174.778 176.300 0.003 0.000 0.995 67 R CA -1.180 54.653 56.100 -0.446 0.000 0.917 67 R CB 1.565 31.768 30.300 -0.161 0.000 1.217 67 R HN 0.060 nan 8.270 nan 0.000 0.471 68 L N 1.681 123.001 121.223 0.162 0.000 2.295 68 L HA 0.478 4.818 4.340 -0.001 0.000 0.281 68 L C -1.304 175.703 176.870 0.229 0.000 1.018 68 L CA -0.579 54.389 54.840 0.214 0.000 0.841 68 L CB 1.900 44.093 42.059 0.223 0.000 1.218 68 L HN 0.598 nan 8.230 nan 0.000 0.424 69 V N 5.409 125.367 119.914 0.073 0.000 2.347 69 V HA 0.380 4.500 4.120 -0.001 0.000 0.280 69 V C -0.156 175.916 176.094 -0.036 0.000 1.021 69 V CA -0.569 61.774 62.300 0.072 0.000 0.847 69 V CB 0.774 32.598 31.823 0.001 0.000 0.990 69 V HN 0.389 nan 8.190 nan 0.000 0.444 70 F N 3.093 122.951 119.950 -0.153 0.000 2.396 70 F HA 0.752 5.278 4.527 -0.001 0.000 0.343 70 F C 0.995 176.478 175.800 -0.528 0.000 1.104 70 F CA 0.166 57.953 58.000 -0.356 0.000 1.161 70 F CB 1.591 40.301 39.000 -0.485 0.000 1.146 70 F HN 0.627 nan 8.300 nan 0.000 0.522 71 G N 1.798 110.421 108.800 -0.295 0.000 2.727 71 G HA2 0.667 4.627 3.960 -0.001 0.000 0.289 71 G HA3 0.667 4.627 3.960 -0.001 0.000 0.289 71 G C -2.209 172.472 174.900 -0.364 0.000 1.418 71 G CA -0.663 44.316 45.100 -0.201 0.000 0.818 71 G HN 0.246 nan 8.290 nan 0.000 0.486 72 F N -0.170 119.844 119.950 0.107 0.000 2.477 72 F HA 0.569 5.096 4.527 -0.000 0.000 0.335 72 F C -0.352 175.478 175.800 0.051 0.000 1.130 72 F CA -0.707 57.344 58.000 0.085 0.000 0.948 72 F CB 2.320 41.374 39.000 0.090 0.000 1.154 72 F HN 0.238 nan 8.300 nan 0.000 0.439 73 L N 4.879 126.224 121.223 0.203 0.000 2.324 73 L HA 0.434 4.774 4.340 -0.001 0.000 0.274 73 L C 0.167 177.125 176.870 0.146 0.000 1.012 73 L CA -0.384 54.535 54.840 0.131 0.000 0.859 73 L CB 0.483 42.580 42.059 0.063 0.000 1.224 73 L HN 0.675 nan 8.230 nan 0.000 0.429 74 N N 3.606 122.386 118.700 0.134 0.000 2.738 74 N HA -0.142 4.597 4.740 -0.001 0.000 0.249 74 N C 0.317 175.881 175.510 0.091 0.000 1.047 74 N CA 1.696 54.801 53.050 0.092 0.000 0.707 74 N CB -0.911 37.622 38.487 0.077 0.000 0.937 74 N HN 1.185 nan 8.380 nan 0.000 0.545 75 G N -0.814 108.052 108.800 0.110 0.000 1.829 75 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.214 75 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.214 75 G C -0.897 174.114 174.900 0.186 0.000 1.627 75 G CA -0.231 44.929 45.100 0.100 0.000 1.390 75 G HN 0.388 nan 8.290 nan 0.000 0.458 76 R N 1.748 122.356 120.500 0.180 0.000 2.570 76 R HA 0.505 4.844 4.340 -0.001 0.000 0.277 76 R C 0.754 177.214 176.300 0.266 0.000 1.039 76 R CA 0.436 56.654 56.100 0.195 0.000 1.065 76 R CB 0.112 30.478 30.300 0.110 0.000 0.964 76 R HN 1.180 nan 8.270 nan 0.000 0.428 77 A N 3.675 126.644 122.820 0.247 0.000 2.594 77 A HA 0.046 4.365 4.320 -0.001 0.000 0.291 77 A C 0.291 177.806 177.584 -0.114 0.000 1.374 77 A CA -0.108 51.893 52.037 -0.059 0.000 1.025 77 A CB -0.599 18.433 19.000 0.053 0.000 1.072 77 A HN 0.652 nan 8.150 nan 0.000 0.555 78 C N 1.551 120.745 119.300 -0.177 0.000 2.405 78 C HA 0.557 5.017 4.460 -0.001 0.000 0.365 78 C C 0.687 175.471 174.990 -0.344 0.000 1.233 78 C CA -0.477 58.413 59.018 -0.214 0.000 2.230 78 C CB 1.025 28.664 27.740 -0.169 0.000 2.443 78 C HN 0.709 nan 8.230 nan 0.000 0.556 79 V N 5.525 125.132 119.914 -0.511 0.000 2.409 79 V HA 0.562 4.682 4.120 -0.001 0.000 0.291 79 V C -0.471 175.221 176.094 -0.669 0.000 1.020 79 V CA -0.237 61.569 62.300 -0.823 0.000 0.848 79 V CB 1.222 32.268 31.823 -1.296 0.000 0.990 79 V HN 0.944 nan 8.190 nan 0.000 0.430 80 M N 6.588 125.915 119.600 -0.456 0.000 2.537 80 M HA 0.563 5.043 4.480 -0.001 0.000 0.324 80 M C -0.619 175.611 176.300 -0.118 0.000 1.187 80 M CA -0.460 54.683 55.300 -0.261 0.000 0.993 80 M CB 2.217 34.723 32.600 -0.155 0.000 1.666 80 M HN 0.530 nan 8.290 nan 0.000 0.461 81 M N 2.209 121.791 119.600 -0.030 0.000 2.125 81 M HA 0.278 4.758 4.480 -0.001 0.000 0.321 81 M C -1.084 175.253 176.300 0.062 0.000 0.983 81 M CA -0.310 55.044 55.300 0.089 0.000 0.934 81 M CB 1.444 34.106 32.600 0.103 0.000 1.542 81 M HN 0.563 nan 8.290 nan 0.000 0.424 82 Q N 2.880 122.733 119.800 0.087 0.000 2.430 82 Q HA 0.499 4.838 4.340 -0.001 0.000 0.245 82 Q C -0.418 175.628 176.000 0.078 0.000 1.021 82 Q CA -0.095 55.739 55.803 0.052 0.000 0.867 82 Q CB 1.289 30.036 28.738 0.016 0.000 1.210 82 Q HN 1.027 nan 8.270 nan 0.000 0.487 83 G N 3.401 112.256 108.800 0.092 0.000 2.698 83 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.360 83 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.360 83 G C -0.560 174.362 174.900 0.037 0.000 1.005 83 G CA -0.517 44.661 45.100 0.130 0.000 1.293 83 G HN 0.682 nan 8.290 nan 0.000 0.590 84 R N 0.407 120.859 120.500 -0.080 0.000 2.679 84 R HA 0.763 5.103 4.340 -0.001 0.000 0.269 84 R C -0.151 175.947 176.300 -0.338 0.000 1.076 84 R CA -0.545 55.330 56.100 -0.376 0.000 1.160 84 R CB 0.497 30.601 30.300 -0.327 0.000 1.054 84 R HN 0.119 nan 8.270 nan 0.000 0.507 85 F N 0.592 120.335 119.950 -0.344 0.000 2.399 85 F HA 0.286 4.813 4.527 -0.000 0.000 0.342 85 F C 0.299 175.797 175.800 -0.505 0.000 1.106 85 F CA -0.547 57.218 58.000 -0.390 0.000 1.196 85 F CB 0.529 38.978 39.000 -0.919 0.000 1.163 85 F HN 0.503 nan 8.300 nan 0.000 0.547 86 H N 1.890 120.967 119.070 0.010 0.000 2.622 86 H HA 0.300 4.855 4.556 -0.001 0.000 0.363 86 H C 0.906 176.138 175.328 -0.160 0.000 1.151 86 H CA -0.814 55.070 56.048 -0.274 0.000 1.184 86 H CB 1.651 30.775 29.762 -1.063 0.000 1.643 86 H HN 0.642 nan 8.280 nan 0.000 0.531 87 M N 1.241 120.832 119.600 -0.016 0.000 2.549 87 M HA -0.072 4.407 4.480 -0.001 0.000 0.260 87 M C 0.570 176.865 176.300 -0.009 0.000 1.076 87 M CA 1.383 56.681 55.300 -0.004 0.000 1.090 87 M CB -0.323 32.271 32.600 -0.009 0.000 1.418 87 M HN 0.736 nan 8.290 nan 0.000 0.486 88 Y N 0.083 120.449 120.300 0.110 0.000 2.509 88 Y HA 0.161 4.710 4.550 -0.001 0.000 0.293 88 Y C 1.380 177.264 175.900 -0.027 0.000 1.133 88 Y CA 0.647 58.754 58.100 0.012 0.000 1.283 88 Y CB -0.891 37.556 38.460 -0.021 0.000 1.001 88 Y HN 0.355 nan 8.280 nan 0.000 0.555 89 E N 0.348 120.501 120.200 -0.078 0.000 2.478 89 E HA 0.184 4.533 4.350 -0.001 0.000 0.194 89 E C 1.650 178.092 176.600 -0.263 0.000 1.045 89 E CA 0.505 56.858 56.400 -0.078 0.000 0.868 89 E CB 0.179 29.808 29.700 -0.119 0.000 0.885 89 E HN 0.757 nan 8.360 nan 0.000 0.505 90 G N 0.431 109.084 108.800 -0.243 0.000 2.307 90 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.210 90 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.210 90 G C -0.060 174.565 174.900 -0.459 0.000 1.005 90 G CA -0.310 44.587 45.100 -0.339 0.000 0.634 90 G HN 0.176 nan 8.290 nan 0.000 0.496 91 Y N 3.203 123.335 120.300 -0.280 0.000 2.426 91 Y HA 0.458 5.008 4.550 -0.001 0.000 0.344 91 Y C -0.751 174.847 175.900 -0.503 0.000 1.256 91 Y CA -1.054 56.780 58.100 -0.444 0.000 1.451 91 Y CB 0.124 38.278 38.460 -0.510 0.000 1.342 91 Y HN 0.149 nan 8.280 nan 0.000 0.600 92 P HA 0.118 nan 4.420 nan 0.000 0.279 92 P C 0.403 177.333 177.300 -0.616 0.000 1.276 92 P CA -0.359 62.377 63.100 -0.607 0.000 0.801 92 P CB 1.106 32.473 31.700 -0.555 0.000 1.127 93 L N -0.801 120.222 121.223 -0.334 0.000 2.357 93 L HA -0.132 4.208 4.340 -0.001 0.000 0.220 93 L C 1.722 178.467 176.870 -0.209 0.000 1.123 93 L CA 1.356 56.090 54.840 -0.176 0.000 0.782 93 L CB -0.870 41.153 42.059 -0.060 0.000 0.910 93 L HN 0.582 nan 8.230 nan 0.000 0.442 94 W N -1.486 119.823 121.300 0.015 0.000 3.102 94 W HA 0.285 4.945 4.660 -0.001 0.000 0.401 94 W C 1.261 177.881 176.519 0.168 0.000 1.070 94 W CA -0.536 56.860 57.345 0.085 0.000 1.921 94 W CB -0.523 28.998 29.460 0.102 0.000 1.118 94 W HN 0.080 nan 8.180 nan 0.000 0.647 95 K N 0.537 120.697 120.400 -0.401 0.000 2.306 95 K HA 0.015 4.334 4.320 -0.001 0.000 0.200 95 K C 2.050 178.465 176.600 -0.308 0.000 1.083 95 K CA 0.419 56.517 56.287 -0.315 0.000 0.959 95 K CB 0.086 32.211 32.500 -0.625 0.000 0.994 95 K HN -0.162 nan 8.250 nan 0.000 0.492 96 V N 1.980 121.711 119.914 -0.305 0.000 2.250 96 V HA -0.301 3.818 4.120 -0.001 0.000 0.253 96 V C 2.147 178.175 176.094 -0.109 0.000 1.065 96 V CA 2.539 64.746 62.300 -0.154 0.000 1.039 96 V CB -0.980 30.754 31.823 -0.148 0.000 0.647 96 V HN 0.545 nan 8.190 nan 0.000 0.446 97 T N -3.022 111.480 114.554 -0.086 0.000 3.272 97 T HA 0.066 4.416 4.350 -0.001 0.000 0.250 97 T C 1.191 175.778 174.700 -0.187 0.000 1.082 97 T CA 0.391 62.408 62.100 -0.138 0.000 0.968 97 T CB -0.439 68.362 68.868 -0.111 0.000 1.015 97 T HN 0.507 nan 8.240 nan 0.000 0.563 98 F N 2.243 122.016 119.950 -0.295 0.000 2.262 98 F HA 0.353 4.879 4.527 -0.000 0.000 0.292 98 F C -1.296 174.169 175.800 -0.559 0.000 1.081 98 F CA -0.720 57.096 58.000 -0.307 0.000 1.355 98 F CB -0.556 38.291 39.000 -0.255 0.000 1.069 98 F HN 0.089 nan 8.300 nan 0.000 0.506 99 P HA -0.172 nan 4.420 nan 0.000 0.218 99 P C 1.900 178.333 177.300 -1.444 0.000 1.146 99 P CA 1.637 63.905 63.100 -1.387 0.000 0.813 99 P CB 0.021 31.045 31.700 -1.127 0.000 0.778 100 V N -0.819 118.555 119.914 -0.901 0.000 2.515 100 V HA -0.197 3.923 4.120 -0.001 0.000 0.250 100 V C 2.371 178.160 176.094 -0.508 0.000 1.058 100 V CA 1.700 63.642 62.300 -0.597 0.000 1.064 100 V CB -0.775 30.846 31.823 -0.336 0.000 0.675 100 V HN 0.023 nan 8.190 nan 0.000 0.461 101 R N -0.044 120.056 120.500 -0.667 0.000 2.193 101 R HA -0.052 4.288 4.340 -0.001 0.000 0.213 101 R C 2.148 178.169 176.300 -0.464 0.000 1.055 101 R CA 1.225 56.916 56.100 -0.680 0.000 0.995 101 R CB -0.213 29.386 30.300 -1.168 0.000 0.893 101 R HN 0.561 nan 8.270 nan 0.000 0.459 102 V N -1.318 118.237 119.914 -0.598 0.000 2.283 102 V HA -0.131 3.988 4.120 -0.001 0.000 0.243 102 V C 1.693 177.791 176.094 0.007 0.000 1.039 102 V CA 1.303 63.433 62.300 -0.283 0.000 1.016 102 V CB -0.695 30.969 31.823 -0.265 0.000 0.650 102 V HN 0.047 nan 8.190 nan 0.000 0.449 103 F N 1.877 121.753 119.950 -0.123 0.000 2.063 103 F HA -0.217 4.309 4.527 -0.000 0.000 0.297 103 F C 2.457 178.257 175.800 0.001 0.000 1.099 103 F CA 2.110 60.070 58.000 -0.066 0.000 1.220 103 F CB -1.995 36.938 39.000 -0.112 0.000 0.972 103 F HN 0.544 nan 8.300 nan 0.000 0.487 104 H N 0.461 119.587 119.070 0.093 0.000 2.472 104 H HA -0.192 4.364 4.556 -0.001 0.000 0.295 104 H C 2.256 177.626 175.328 0.070 0.000 1.051 104 H CA 2.400 58.480 56.048 0.053 0.000 1.138 104 H CB -0.867 28.907 29.762 0.020 0.000 1.404 104 H HN 0.157 nan 8.280 nan 0.000 0.603 105 L N -0.484 120.673 121.223 -0.109 0.000 2.256 105 L HA -0.231 4.108 4.340 -0.001 0.000 0.218 105 L C 2.192 179.035 176.870 -0.045 0.000 1.089 105 L CA 0.842 55.596 54.840 -0.143 0.000 0.777 105 L CB -0.655 41.386 42.059 -0.031 0.000 0.890 105 L HN 0.363 nan 8.230 nan 0.000 0.439 106 L N 0.070 121.319 121.223 0.043 0.000 2.622 106 L HA 0.026 4.366 4.340 -0.001 0.000 0.233 106 L C 1.751 178.649 176.870 0.047 0.000 1.156 106 L CA 1.370 56.266 54.840 0.093 0.000 0.866 106 L CB -1.215 40.959 42.059 0.191 0.000 0.980 106 L HN 0.432 nan 8.230 nan 0.000 0.448 107 G N -1.092 107.698 108.800 -0.017 0.000 2.166 107 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.260 107 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.260 107 G C 0.566 175.483 174.900 0.028 0.000 0.986 107 G CA 0.383 45.475 45.100 -0.014 0.000 0.683 107 G HN 0.186 nan 8.290 nan 0.000 0.527 108 V N 1.255 121.198 119.914 0.049 0.000 2.740 108 V HA 0.373 4.493 4.120 -0.001 0.000 0.303 108 V C 1.262 177.400 176.094 0.074 0.000 1.054 108 V CA 1.285 63.605 62.300 0.033 0.000 1.106 108 V CB 1.483 33.305 31.823 -0.003 0.000 0.957 108 V HN 0.606 nan 8.190 nan 0.000 0.486 109 D N 0.451 120.882 120.400 0.050 0.000 2.520 109 D HA 0.117 4.756 4.640 -0.001 0.000 0.223 109 D C 0.204 176.528 176.300 0.040 0.000 1.186 109 D CA -0.008 54.031 54.000 0.065 0.000 0.821 109 D CB 0.513 41.350 40.800 0.061 0.000 1.072 109 D HN 0.486 nan 8.370 nan 0.000 0.518 110 T N 0.683 115.249 114.554 0.021 0.000 2.893 110 T HA 0.552 4.902 4.350 -0.001 0.000 0.293 110 T C -1.451 173.221 174.700 -0.046 0.000 1.027 110 T CA -0.720 61.393 62.100 0.021 0.000 0.988 110 T CB 2.219 71.132 68.868 0.077 0.000 1.043 110 T HN 0.092 nan 8.240 nan 0.000 0.461 111 L N 3.724 124.894 121.223 -0.089 0.000 2.356 111 L HA 0.844 5.184 4.340 -0.001 0.000 0.277 111 L C -0.762 175.919 176.870 -0.315 0.000 0.996 111 L CA -0.860 53.884 54.840 -0.160 0.000 0.822 111 L CB 1.522 43.509 42.059 -0.120 0.000 1.256 111 L HN 0.525 nan 8.230 nan 0.000 0.413 112 V N 6.662 126.334 119.914 -0.403 0.000 2.483 112 V HA 0.837 4.957 4.120 -0.001 0.000 0.295 112 V C -0.919 174.964 176.094 -0.352 0.000 1.035 112 V CA -0.237 61.694 62.300 -0.615 0.000 0.896 112 V CB 1.922 33.163 31.823 -0.969 0.000 0.986 112 V HN 0.793 nan 8.190 nan 0.000 0.447 113 V N 3.566 123.288 119.914 -0.320 0.000 2.555 113 V HA 0.932 5.051 4.120 -0.001 0.000 0.302 113 V C 0.042 176.060 176.094 -0.127 0.000 1.038 113 V CA 0.197 62.380 62.300 -0.194 0.000 0.887 113 V CB 1.109 32.820 31.823 -0.188 0.000 0.991 113 V HN 1.152 nan 8.190 nan 0.000 0.434 114 T N 1.231 115.752 114.554 -0.055 0.000 2.926 114 T HA 0.767 5.117 4.350 -0.001 0.000 0.289 114 T C -0.617 174.086 174.700 0.004 0.000 1.054 114 T CA -0.580 61.533 62.100 0.022 0.000 1.015 114 T CB 2.121 71.038 68.868 0.081 0.000 1.167 114 T HN 1.248 nan 8.240 nan 0.000 0.526 115 N N -0.798 117.925 118.700 0.038 0.000 3.116 115 N HA 0.499 5.239 4.740 -0.001 0.000 0.244 115 N C -1.773 173.775 175.510 0.064 0.000 1.485 115 N CA -1.313 51.773 53.050 0.061 0.000 0.884 115 N CB 1.482 40.014 38.487 0.075 0.000 1.415 115 N HN 0.963 nan 8.380 nan 0.000 0.524 116 A N -0.153 122.697 122.820 0.049 0.000 2.304 116 A HA 0.875 5.195 4.320 -0.001 0.000 0.323 116 A C -0.606 177.036 177.584 0.096 0.000 1.195 116 A CA -0.236 51.779 52.037 -0.037 0.000 0.826 116 A CB 1.005 19.837 19.000 -0.281 0.000 1.184 116 A HN 0.965 nan 8.150 nan 0.000 0.496 117 A N 1.236 124.124 122.820 0.113 0.000 2.532 117 A HA 0.905 5.225 4.320 -0.001 0.000 0.290 117 A C 0.069 177.702 177.584 0.082 0.000 1.143 117 A CA -0.199 51.920 52.037 0.137 0.000 0.728 117 A CB 1.295 20.420 19.000 0.208 0.000 1.317 117 A HN 1.830 nan 8.150 nan 0.000 0.414 118 G N -0.515 108.310 108.800 0.042 0.000 2.379 118 G HA2 0.553 4.513 3.960 -0.001 0.000 0.327 118 G HA3 0.553 4.513 3.960 -0.001 0.000 0.327 118 G C 0.106 175.021 174.900 0.025 0.000 1.145 118 G CA 0.103 45.203 45.100 -0.000 0.000 0.905 118 G HN 1.176 nan 8.290 nan 0.000 0.466 119 G N 0.289 109.127 108.800 0.063 0.000 2.395 119 G HA2 0.478 4.437 3.960 -0.001 0.000 0.283 119 G HA3 0.478 4.437 3.960 -0.001 0.000 0.283 119 G C 0.466 175.324 174.900 -0.070 0.000 1.178 119 G CA -0.520 44.633 45.100 0.088 0.000 0.837 119 G HN 0.521 nan 8.290 nan 0.000 0.518 120 L N 1.234 122.330 121.223 -0.212 0.000 2.600 120 L HA 0.224 4.564 4.340 -0.001 0.000 0.213 120 L C 1.050 177.752 176.870 -0.281 0.000 1.045 120 L CA -0.389 54.328 54.840 -0.205 0.000 0.863 120 L CB -0.072 41.870 42.059 -0.196 0.000 1.189 120 L HN 0.405 nan 8.230 nan 0.000 0.484 121 N N 1.757 120.141 118.700 -0.526 0.000 2.411 121 N HA -0.023 4.716 4.740 -0.001 0.000 0.265 121 N C -1.890 173.408 175.510 -0.355 0.000 1.266 121 N CA -1.014 51.675 53.050 -0.601 0.000 0.889 121 N CB 1.255 39.020 38.487 -1.204 0.000 1.069 121 N HN -0.076 nan 8.380 nan 0.000 0.476 122 P HA -0.114 nan 4.420 nan 0.000 0.221 122 P C 0.182 177.510 177.300 0.047 0.000 1.150 122 P CA 1.253 64.328 63.100 -0.042 0.000 0.800 122 P CB -0.000 31.677 31.700 -0.038 0.000 0.787 123 K N -0.778 119.669 120.400 0.078 0.000 3.077 123 K HA 0.072 4.392 4.320 -0.001 0.000 0.269 123 K C -0.676 176.151 176.600 0.379 0.000 0.973 123 K CA 0.322 56.720 56.287 0.185 0.000 1.162 123 K CB -0.906 31.689 32.500 0.158 0.000 1.079 123 K HN 0.042 nan 8.250 nan 0.000 0.456 124 F N 0.375 120.319 119.950 -0.010 0.000 2.601 124 F HA 0.430 4.957 4.527 -0.000 0.000 0.309 124 F C -0.659 175.136 175.800 -0.009 0.000 1.089 124 F CA -1.331 56.662 58.000 -0.011 0.000 0.940 124 F CB 2.492 41.484 39.000 -0.014 0.000 1.273 124 F HN 0.028 nan 8.300 nan 0.000 0.450 125 E N 0.748 121.006 120.200 0.097 0.000 2.331 125 E HA 0.452 4.801 4.350 -0.001 0.000 0.275 125 E C -1.405 175.210 176.600 0.025 0.000 0.895 125 E CA -0.717 55.715 56.400 0.053 0.000 0.753 125 E CB 2.330 32.044 29.700 0.024 0.000 1.216 125 E HN 0.444 nan 8.360 nan 0.000 0.434 126 V N 3.158 123.094 119.914 0.036 0.000 2.720 126 V HA 0.421 4.541 4.120 -0.001 0.000 0.307 126 V C 0.964 177.069 176.094 0.018 0.000 1.071 126 V CA 1.905 64.224 62.300 0.032 0.000 1.199 126 V CB 0.143 31.988 31.823 0.037 0.000 0.900 126 V HN 0.984 nan 8.190 nan 0.000 0.494 127 G N 3.859 112.668 108.800 0.015 0.000 2.284 127 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.216 127 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.216 127 G C -0.046 174.836 174.900 -0.029 0.000 1.009 127 G CA 0.108 45.215 45.100 0.011 0.000 0.625 127 G HN 0.913 nan 8.290 nan 0.000 0.501 128 D N 1.296 121.650 120.400 -0.077 0.000 2.493 128 D HA 0.380 5.020 4.640 -0.001 0.000 0.240 128 D C 1.116 177.302 176.300 -0.190 0.000 1.142 128 D CA 0.343 54.234 54.000 -0.183 0.000 0.872 128 D CB 0.628 41.234 40.800 -0.324 0.000 1.173 128 D HN 0.442 nan 8.370 nan 0.000 0.467 129 I N 1.953 122.375 120.570 -0.248 0.000 2.713 129 I HA 0.261 4.431 4.170 -0.001 0.000 0.300 129 I C 0.530 176.505 176.117 -0.237 0.000 1.009 129 I CA -0.364 60.816 61.300 -0.199 0.000 1.305 129 I CB 0.930 38.772 38.000 -0.262 0.000 1.430 129 I HN 0.144 nan 8.210 nan 0.000 0.546 130 M N 6.539 126.113 119.600 -0.044 0.000 2.267 130 M HA 0.375 4.855 4.480 -0.001 0.000 0.289 130 M C -1.963 174.421 176.300 0.140 0.000 1.043 130 M CA -0.710 54.578 55.300 -0.020 0.000 0.928 130 M CB 1.779 34.407 32.600 0.047 0.000 1.613 130 M HN 0.429 nan 8.290 nan 0.000 0.450 131 L N 6.402 127.696 121.223 0.119 0.000 2.289 131 L HA 0.540 4.880 4.340 -0.001 0.000 0.285 131 L C -1.241 175.601 176.870 -0.047 0.000 1.049 131 L CA -0.396 54.513 54.840 0.115 0.000 0.804 131 L CB 1.326 43.504 42.059 0.198 0.000 1.195 131 L HN 0.838 nan 8.230 nan 0.000 0.428 132 I N 6.011 126.470 120.570 -0.185 0.000 2.379 132 I HA 0.158 4.328 4.170 -0.001 0.000 0.290 132 I C 1.463 177.353 176.117 -0.378 0.000 1.063 132 I CA 0.180 61.309 61.300 -0.285 0.000 1.351 132 I CB 0.851 38.608 38.000 -0.406 0.000 1.410 132 I HN 0.698 nan 8.210 nan 0.000 0.505 133 R N 3.001 123.317 120.500 -0.307 0.000 2.156 133 R HA 0.101 4.441 4.340 -0.001 0.000 0.207 133 R C -0.066 176.023 176.300 -0.352 0.000 1.040 133 R CA 0.782 56.745 56.100 -0.228 0.000 1.013 133 R CB 0.421 30.670 30.300 -0.085 0.000 0.931 133 R HN 0.666 nan 8.270 nan 0.000 0.465 134 D N -1.564 118.538 120.400 -0.498 0.000 2.665 134 D HA 0.178 4.818 4.640 -0.001 0.000 0.287 134 D C -1.505 174.609 176.300 -0.311 0.000 1.266 134 D CA -0.440 53.324 54.000 -0.395 0.000 0.830 134 D CB 1.382 42.093 40.800 -0.148 0.000 1.356 134 D HN 0.278 nan 8.370 nan 0.000 0.437 135 H N -1.185 117.856 119.070 -0.048 0.000 2.946 135 H HA 0.715 5.270 4.556 -0.001 0.000 0.365 135 H C -0.967 174.382 175.328 0.035 0.000 1.197 135 H CA -0.949 55.129 56.048 0.050 0.000 1.131 135 H CB 1.537 31.402 29.762 0.172 0.000 1.849 135 H HN 0.219 nan 8.280 nan 0.000 0.555 136 I N 1.948 122.678 120.570 0.267 0.000 2.436 136 I HA 0.092 4.261 4.170 -0.001 0.000 0.289 136 I C -0.255 175.812 176.117 -0.083 0.000 1.010 136 I CA -0.720 60.630 61.300 0.083 0.000 1.098 136 I CB 1.708 39.713 38.000 0.009 0.000 1.266 136 I HN 0.527 nan 8.210 nan 0.000 0.434 137 N N 6.268 124.784 118.700 -0.306 0.000 3.105 137 N HA 0.161 4.900 4.740 -0.001 0.000 0.256 137 N C 0.567 175.792 175.510 -0.476 0.000 1.174 137 N CA -0.240 52.587 53.050 -0.371 0.000 1.030 137 N CB 0.578 38.872 38.487 -0.323 0.000 1.305 137 N HN 0.520 nan 8.380 nan 0.000 0.509 138 L N 3.511 124.575 121.223 -0.265 0.000 2.046 138 L HA 0.106 4.446 4.340 -0.001 0.000 0.208 138 L C -0.804 176.041 176.870 -0.041 0.000 1.077 138 L CA 1.684 56.443 54.840 -0.134 0.000 0.747 138 L CB -0.977 41.069 42.059 -0.022 0.000 0.896 138 L HN 0.405 nan 8.230 nan 0.000 0.432 139 P HA -0.042 nan 4.420 nan 0.000 0.218 139 P C 1.649 178.955 177.300 0.011 0.000 1.152 139 P CA 1.366 64.470 63.100 0.007 0.000 0.826 139 P CB -0.191 31.508 31.700 -0.002 0.000 0.790 140 G N -0.473 108.291 108.800 -0.060 0.000 2.505 140 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.220 140 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.220 140 G C 1.185 176.164 174.900 0.131 0.000 1.145 140 G CA 0.660 45.753 45.100 -0.012 0.000 0.761 140 G HN 0.126 nan 8.290 nan 0.000 0.571 141 F N 1.597 121.575 119.950 0.047 0.000 2.269 141 F HA 0.016 4.542 4.527 -0.001 0.000 0.301 141 F C 2.816 178.640 175.800 0.040 0.000 1.082 141 F CA 0.915 58.944 58.000 0.047 0.000 1.360 141 F CB -0.450 38.575 39.000 0.042 0.000 1.041 141 F HN 0.097 nan 8.300 nan 0.000 0.512 142 S N -1.212 114.633 115.700 0.242 0.000 2.593 142 S HA 0.317 4.787 4.470 -0.001 0.000 0.217 142 S C 1.881 176.541 174.600 0.101 0.000 0.966 142 S CA 0.692 58.977 58.200 0.142 0.000 0.914 142 S CB 0.064 63.331 63.200 0.112 0.000 0.776 142 S HN 0.590 nan 8.310 nan 0.000 0.523 143 G N 0.808 109.668 108.800 0.100 0.000 2.796 143 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.198 143 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.198 143 G C -0.005 174.937 174.900 0.069 0.000 1.062 143 G CA -0.638 44.509 45.100 0.078 0.000 0.752 143 G HN 0.314 nan 8.290 nan 0.000 0.487 144 Q N 1.940 121.777 119.800 0.061 0.000 3.004 144 Q HA 0.244 4.584 4.340 -0.001 0.000 0.256 144 Q C -0.327 175.691 176.000 0.031 0.000 1.387 144 Q CA 0.148 55.976 55.803 0.043 0.000 0.962 144 Q CB -0.142 28.613 28.738 0.028 0.000 1.676 144 Q HN 0.568 nan 8.270 nan 0.000 0.568 145 N N 1.392 120.115 118.700 0.039 0.000 2.296 145 N HA 0.277 5.017 4.740 -0.001 0.000 0.294 145 N C -2.364 173.160 175.510 0.023 0.000 1.033 145 N CA -1.966 51.096 53.050 0.020 0.000 0.839 145 N CB 2.151 40.664 38.487 0.042 0.000 1.395 145 N HN -0.094 nan 8.380 nan 0.000 0.479 146 P HA 0.046 nan 4.420 nan 0.000 0.239 146 P C 0.559 177.875 177.300 0.027 0.000 1.184 146 P CA 0.380 63.490 63.100 0.017 0.000 0.760 146 P CB 0.369 32.045 31.700 -0.039 0.000 0.884 147 L N -1.515 119.686 121.223 -0.037 0.000 2.906 147 L HA 0.283 4.623 4.340 -0.001 0.000 0.255 147 L C 1.184 178.027 176.870 -0.046 0.000 1.166 147 L CA -0.711 54.064 54.840 -0.108 0.000 0.977 147 L CB -0.886 41.063 42.059 -0.184 0.000 1.313 147 L HN -0.107 nan 8.230 nan 0.000 0.549 148 R N 0.423 120.936 120.500 0.023 0.000 2.905 148 R HA 0.405 4.745 4.340 -0.001 0.000 0.273 148 R C 0.772 177.072 176.300 0.001 0.000 1.033 148 R CA 1.053 57.168 56.100 0.024 0.000 1.182 148 R CB 0.131 30.467 30.300 0.060 0.000 1.097 148 R HN 0.275 nan 8.270 nan 0.000 0.504 149 G N 1.089 109.878 108.800 -0.018 0.000 2.741 149 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.222 149 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.222 149 G C -2.455 172.410 174.900 -0.057 0.000 1.364 149 G CA -0.513 44.559 45.100 -0.047 0.000 0.866 149 G HN 0.639 nan 8.290 nan 0.000 0.555 150 P HA 0.351 nan 4.420 nan 0.000 0.272 150 P C -0.174 177.102 177.300 -0.040 0.000 1.230 150 P CA -0.262 62.807 63.100 -0.051 0.000 0.788 150 P CB 0.613 32.292 31.700 -0.036 0.000 0.949 151 N N 0.865 119.540 118.700 -0.041 0.000 2.405 151 N HA 0.199 4.939 4.740 -0.001 0.000 0.299 151 N C -1.332 174.213 175.510 0.059 0.000 1.075 151 N CA -0.469 52.575 53.050 -0.010 0.000 0.884 151 N CB 0.761 39.221 38.487 -0.046 0.000 1.194 151 N HN 0.154 nan 8.380 nan 0.000 0.491 152 D N 2.146 122.647 120.400 0.167 0.000 2.427 152 D HA 0.135 4.775 4.640 -0.001 0.000 0.226 152 D C 0.271 176.633 176.300 0.105 0.000 1.076 152 D CA -0.186 53.896 54.000 0.136 0.000 0.849 152 D CB 0.918 41.867 40.800 0.248 0.000 1.052 152 D HN 0.524 nan 8.370 nan 0.000 0.515 153 E N 2.691 122.893 120.200 0.004 0.000 2.331 153 E HA -0.158 4.192 4.350 -0.001 0.000 0.199 153 E C 1.549 178.100 176.600 -0.082 0.000 1.008 153 E CA 0.507 56.893 56.400 -0.023 0.000 0.843 153 E CB 0.221 29.895 29.700 -0.044 0.000 0.761 153 E HN 0.532 nan 8.360 nan 0.000 0.507 154 R N -0.702 119.685 120.500 -0.188 0.000 2.120 154 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 154 R C 1.839 177.991 176.300 -0.248 0.000 1.123 154 R CA 1.180 57.083 56.100 -0.327 0.000 0.975 154 R CB -0.097 29.769 30.300 -0.724 0.000 0.866 154 R HN 0.135 nan 8.270 nan 0.000 0.446 155 F N -1.389 118.587 119.950 0.043 0.000 2.374 155 F HA 0.297 4.824 4.527 -0.001 0.000 0.291 155 F C 1.364 176.966 175.800 -0.330 0.000 1.084 155 F CA 0.719 58.694 58.000 -0.043 0.000 1.413 155 F CB 0.232 39.266 39.000 0.056 0.000 1.099 155 F HN 0.047 nan 8.300 nan 0.000 0.534 156 G N -1.344 107.340 108.800 -0.194 0.000 2.490 156 G HA2 0.258 4.217 3.960 -0.001 0.000 0.308 156 G HA3 0.258 4.217 3.960 -0.001 0.000 0.308 156 G C -1.960 172.826 174.900 -0.191 0.000 1.286 156 G CA -0.806 43.907 45.100 -0.645 0.000 0.825 156 G HN -0.230 nan 8.290 nan 0.000 0.479 157 D N -0.081 120.233 120.400 -0.144 0.000 2.253 157 D HA 0.348 4.987 4.640 -0.001 0.000 0.249 157 D C 1.293 177.656 176.300 0.104 0.000 1.049 157 D CA -0.710 53.308 54.000 0.030 0.000 0.929 157 D CB 1.909 42.735 40.800 0.042 0.000 1.176 157 D HN 0.244 nan 8.370 nan 0.000 0.437 158 R N 0.997 121.460 120.500 -0.063 0.000 2.133 158 R HA -0.131 4.209 4.340 -0.001 0.000 0.247 158 R C 0.122 176.144 176.300 -0.462 0.000 1.151 158 R CA 1.213 57.078 56.100 -0.392 0.000 0.971 158 R CB -0.155 29.660 30.300 -0.807 0.000 0.866 158 R HN 0.405 nan 8.270 nan 0.000 0.447 159 F N 1.370 121.376 119.950 0.095 0.000 2.584 159 F HA 0.330 4.856 4.527 -0.001 0.000 0.328 159 F C -1.898 173.951 175.800 0.081 0.000 1.407 159 F CA -2.246 55.801 58.000 0.078 0.000 1.145 159 F CB 0.830 39.863 39.000 0.055 0.000 1.440 159 F HN -0.120 nan 8.300 nan 0.000 0.580 160 P HA 0.101 nan 4.420 nan 0.000 0.265 160 P C -0.055 177.332 177.300 0.144 0.000 1.187 160 P CA 0.094 63.295 63.100 0.169 0.000 0.766 160 P CB 0.958 32.775 31.700 0.195 0.000 0.820 161 A N 3.507 126.385 122.820 0.096 0.000 2.351 161 A HA 0.424 4.744 4.320 -0.001 0.000 0.257 161 A C 1.007 178.626 177.584 0.059 0.000 1.087 161 A CA -0.224 51.859 52.037 0.077 0.000 0.798 161 A CB 0.155 19.186 19.000 0.052 0.000 1.033 161 A HN 0.522 nan 8.150 nan 0.000 0.488 162 M N 1.283 120.917 119.600 0.057 0.000 2.279 162 M HA 0.018 4.497 4.480 -0.001 0.000 0.306 162 M C 1.864 178.163 176.300 -0.003 0.000 0.965 162 M CA 0.927 56.243 55.300 0.027 0.000 1.038 162 M CB -0.914 31.725 32.600 0.065 0.000 1.636 162 M HN 0.921 nan 8.290 nan 0.000 0.574 163 S N 1.772 117.483 115.700 0.018 0.000 2.392 163 S HA -0.176 4.294 4.470 -0.001 0.000 0.232 163 S C 0.933 175.544 174.600 0.017 0.000 1.041 163 S CA 1.968 60.176 58.200 0.014 0.000 1.026 163 S CB -0.822 62.392 63.200 0.022 0.000 0.845 163 S HN 0.560 nan 8.310 nan 0.000 0.465 164 D N 0.924 121.332 120.400 0.013 0.000 2.615 164 D HA 0.613 5.253 4.640 -0.001 0.000 0.236 164 D C 1.258 177.550 176.300 -0.013 0.000 1.233 164 D CA 0.239 54.248 54.000 0.016 0.000 0.829 164 D CB -0.078 40.727 40.800 0.008 0.000 1.024 164 D HN 0.351 nan 8.370 nan 0.000 0.490 165 A N 0.165 122.960 122.820 -0.041 0.000 1.884 165 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 165 A C 0.419 177.784 177.584 -0.365 0.000 1.197 165 A CA 0.973 52.866 52.037 -0.240 0.000 0.637 165 A CB -1.015 17.765 19.000 -0.365 0.000 0.827 165 A HN 0.420 nan 8.150 nan 0.000 0.450 166 Y N 0.905 121.177 120.300 -0.045 0.000 2.518 166 Y HA 0.349 4.898 4.550 -0.001 0.000 0.344 166 Y C -0.107 175.784 175.900 -0.015 0.000 0.982 166 Y CA -1.295 56.790 58.100 -0.024 0.000 1.234 166 Y CB 0.009 38.442 38.460 -0.045 0.000 1.114 166 Y HN 0.175 nan 8.280 nan 0.000 0.515 167 D N 2.543 122.978 120.400 0.058 0.000 2.877 167 D HA -0.123 4.516 4.640 -0.001 0.000 0.220 167 D C 1.204 177.514 176.300 0.016 0.000 1.089 167 D CA 0.674 54.686 54.000 0.021 0.000 0.811 167 D CB 0.711 41.503 40.800 -0.014 0.000 1.162 167 D HN 0.551 nan 8.370 nan 0.000 0.513 168 R N 1.913 122.420 120.500 0.011 0.000 2.070 168 R HA -0.125 4.214 4.340 -0.001 0.000 0.233 168 R C 1.997 178.287 176.300 -0.017 0.000 1.137 168 R CA 1.529 57.633 56.100 0.007 0.000 0.945 168 R CB -0.488 29.818 30.300 0.009 0.000 0.845 168 R HN 0.493 nan 8.270 nan 0.000 0.430 169 T N 1.439 115.976 114.554 -0.028 0.000 2.665 169 T HA -0.164 4.185 4.350 -0.001 0.000 0.268 169 T C 1.845 176.491 174.700 -0.090 0.000 1.035 169 T CA 1.527 63.599 62.100 -0.046 0.000 1.151 169 T CB -0.051 68.790 68.868 -0.045 0.000 0.862 169 T HN 0.149 nan 8.240 nan 0.000 0.438 170 M N 0.335 119.843 119.600 -0.152 0.000 2.388 170 M HA 0.141 4.620 4.480 -0.001 0.000 0.265 170 M C 2.250 178.408 176.300 -0.237 0.000 1.088 170 M CA 1.033 56.141 55.300 -0.321 0.000 1.134 170 M CB -0.786 31.397 32.600 -0.694 0.000 1.384 170 M HN 0.152 nan 8.290 nan 0.000 0.447 171 R N 0.239 120.675 120.500 -0.107 0.000 2.092 171 R HA -0.114 4.225 4.340 -0.001 0.000 0.231 171 R C 2.349 178.657 176.300 0.013 0.000 1.119 171 R CA 1.090 57.177 56.100 -0.022 0.000 0.970 171 R CB -0.370 29.940 30.300 0.017 0.000 0.864 171 R HN 0.404 nan 8.270 nan 0.000 0.440 172 Q N 1.340 121.138 119.800 -0.003 0.000 1.927 172 Q HA -0.257 4.083 4.340 -0.001 0.000 0.210 172 Q C 1.967 177.982 176.000 0.025 0.000 1.001 172 Q CA 1.915 57.727 55.803 0.016 0.000 0.862 172 Q CB -0.129 28.610 28.738 0.002 0.000 0.934 172 Q HN 0.128 nan 8.270 nan 0.000 0.420 173 R N 0.178 120.668 120.500 -0.017 0.000 2.140 173 R HA -0.209 4.131 4.340 -0.001 0.000 0.250 173 R C 2.338 178.673 176.300 0.058 0.000 1.150 173 R CA 1.945 58.042 56.100 -0.004 0.000 0.966 173 R CB -0.772 29.490 30.300 -0.064 0.000 0.869 173 R HN 0.501 nan 8.270 nan 0.000 0.445 174 A N 0.235 123.087 122.820 0.054 0.000 1.858 174 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 174 A C 1.963 179.781 177.584 0.391 0.000 1.190 174 A CA 1.161 53.330 52.037 0.220 0.000 0.617 174 A CB -0.606 18.538 19.000 0.240 0.000 0.827 174 A HN 0.183 nan 8.150 nan 0.000 0.443 175 L N 0.336 121.719 121.223 0.267 0.000 2.046 175 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 175 L C 2.687 179.700 176.870 0.239 0.000 1.077 175 L CA 2.021 57.011 54.840 0.251 0.000 0.747 175 L CB -1.157 40.991 42.059 0.148 0.000 0.896 175 L HN 0.395 nan 8.230 nan 0.000 0.432 176 S N -0.835 114.967 115.700 0.171 0.000 2.482 176 S HA -0.276 4.194 4.470 -0.001 0.000 0.226 176 S C 1.842 176.541 174.600 0.164 0.000 1.048 176 S CA 2.238 60.516 58.200 0.130 0.000 1.158 176 S CB -0.880 62.374 63.200 0.091 0.000 1.130 176 S HN 0.539 nan 8.310 nan 0.000 0.413 177 T N 1.557 116.231 114.554 0.201 0.000 2.653 177 T HA -0.253 4.097 4.350 -0.001 0.000 0.267 177 T C 1.312 176.157 174.700 0.242 0.000 1.037 177 T CA 1.701 63.946 62.100 0.243 0.000 1.159 177 T CB -0.680 68.407 68.868 0.366 0.000 0.859 177 T HN 0.600 nan 8.240 nan 0.000 0.449 178 W N 2.113 123.481 121.300 0.113 0.000 2.364 178 W HA -0.110 4.550 4.660 -0.000 0.000 0.281 178 W C 1.990 178.432 176.519 -0.130 0.000 1.219 178 W CA 1.156 58.384 57.345 -0.195 0.000 1.220 178 W CB -0.153 29.162 29.460 -0.242 0.000 1.127 178 W HN 0.308 nan 8.180 nan 0.000 0.556 179 K N -0.352 120.052 120.400 0.006 0.000 2.078 179 K HA -0.150 4.170 4.320 -0.001 0.000 0.203 179 K C 2.175 178.704 176.600 -0.118 0.000 1.043 179 K CA 0.987 57.227 56.287 -0.077 0.000 0.960 179 K CB -0.391 32.129 32.500 0.034 0.000 0.761 179 K HN -0.089 nan 8.250 nan 0.000 0.448 180 Q N 0.254 120.027 119.800 -0.044 0.000 2.340 180 Q HA -0.238 4.102 4.340 -0.001 0.000 0.215 180 Q C 1.607 177.550 176.000 -0.095 0.000 0.998 180 Q CA 1.915 57.692 55.803 -0.044 0.000 0.921 180 Q CB -0.564 28.176 28.738 0.003 0.000 0.926 180 Q HN 0.538 nan 8.270 nan 0.000 0.426 181 M N -1.645 117.845 119.600 -0.182 0.000 2.346 181 M HA 0.435 4.915 4.480 -0.001 0.000 0.280 181 M C 0.634 176.753 176.300 -0.302 0.000 1.075 181 M CA 0.199 55.365 55.300 -0.223 0.000 0.989 181 M CB 0.590 33.046 32.600 -0.240 0.000 1.447 181 M HN -0.019 nan 8.290 nan 0.000 0.511 182 G N 2.199 110.818 108.800 -0.303 0.000 2.712 182 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.243 182 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.243 182 G C -0.736 173.951 174.900 -0.355 0.000 0.118 182 G CA -0.094 44.840 45.100 -0.278 0.000 1.170 182 G HN 0.561 nan 8.290 nan 0.000 0.560 183 E N 2.405 122.371 120.200 -0.389 0.000 2.317 183 E HA 0.290 4.640 4.350 -0.001 0.000 0.270 183 E C 0.944 177.464 176.600 -0.134 0.000 0.885 183 E CA -0.947 55.206 56.400 -0.411 0.000 0.760 183 E CB 1.485 30.578 29.700 -1.011 0.000 1.227 183 E HN 0.505 nan 8.360 nan 0.000 0.434 184 Q N 0.791 120.534 119.800 -0.095 0.000 2.686 184 Q HA -0.285 4.054 4.340 -0.001 0.000 0.419 184 Q C 0.716 176.753 176.000 0.061 0.000 0.624 184 Q CA 1.928 57.734 55.803 0.005 0.000 1.008 184 Q CB -0.694 28.075 28.738 0.051 0.000 1.298 184 Q HN 0.588 nan 8.270 nan 0.000 0.961 185 R N 0.178 120.766 120.500 0.146 0.000 3.024 185 R HA 0.503 4.842 4.340 -0.001 0.000 0.224 185 R C -0.016 176.430 176.300 0.242 0.000 1.490 185 R CA -0.951 55.225 56.100 0.127 0.000 1.057 185 R CB 0.131 30.462 30.300 0.052 0.000 1.723 185 R HN 0.190 nan 8.270 nan 0.000 0.520 186 E N 1.248 121.514 120.200 0.110 0.000 2.343 186 E HA 0.109 4.459 4.350 -0.001 0.000 0.269 186 E C -0.969 175.492 176.600 -0.231 0.000 1.047 186 E CA -0.308 56.139 56.400 0.080 0.000 0.874 186 E CB 0.717 30.423 29.700 0.009 0.000 1.033 186 E HN 0.397 nan 8.360 nan 0.000 0.409 187 L N 5.206 126.079 121.223 -0.583 0.000 2.454 187 L HA 0.085 4.425 4.340 -0.001 0.000 0.284 187 L C 0.143 176.795 176.870 -0.364 0.000 1.139 187 L CA -0.254 54.034 54.840 -0.921 0.000 0.911 187 L CB -0.013 41.297 42.059 -1.247 0.000 1.262 187 L HN 0.487 nan 8.230 nan 0.000 0.453 188 Q N 4.025 123.615 119.800 -0.350 0.000 2.614 188 Q HA 0.102 4.441 4.340 -0.001 0.000 0.244 188 Q C -0.369 175.586 176.000 -0.077 0.000 1.097 188 Q CA 0.506 56.166 55.803 -0.237 0.000 0.986 188 Q CB 0.727 29.133 28.738 -0.555 0.000 1.308 188 Q HN 0.669 nan 8.270 nan 0.000 0.546 189 E N -1.761 118.471 120.200 0.054 0.000 2.388 189 E HA 0.595 4.945 4.350 -0.001 0.000 0.280 189 E C -1.530 175.160 176.600 0.150 0.000 1.019 189 E CA -0.364 56.085 56.400 0.082 0.000 0.806 189 E CB 1.993 31.723 29.700 0.050 0.000 1.246 189 E HN 0.724 nan 8.360 nan 0.000 0.443 190 G N 1.099 109.957 108.800 0.095 0.000 2.429 190 G HA2 0.251 4.210 3.960 -0.001 0.000 0.300 190 G HA3 0.251 4.210 3.960 -0.001 0.000 0.300 190 G C -1.213 173.706 174.900 0.031 0.000 1.598 190 G CA -0.684 44.486 45.100 0.115 0.000 0.863 190 G HN 0.288 nan 8.290 nan 0.000 0.614 191 T N 1.377 115.940 114.554 0.015 0.000 2.832 191 T HA 0.401 4.750 4.350 -0.001 0.000 0.296 191 T C -0.731 174.020 174.700 0.085 0.000 0.968 191 T CA 0.279 62.387 62.100 0.014 0.000 1.107 191 T CB 0.733 69.600 68.868 -0.002 0.000 0.916 191 T HN 0.454 nan 8.240 nan 0.000 0.517 192 Y N 4.170 124.442 120.300 -0.047 0.000 2.335 192 Y HA 0.529 5.079 4.550 -0.001 0.000 0.339 192 Y C -0.254 175.655 175.900 0.016 0.000 0.987 192 Y CA -0.857 57.241 58.100 -0.003 0.000 1.140 192 Y CB 0.845 39.301 38.460 -0.006 0.000 1.173 192 Y HN 0.402 nan 8.280 nan 0.000 0.486 193 V N 9.415 129.066 119.914 -0.439 0.000 2.406 193 V HA 0.244 4.363 4.120 -0.001 0.000 0.272 193 V C -0.138 175.657 176.094 -0.498 0.000 1.043 193 V CA -0.629 61.487 62.300 -0.307 0.000 0.915 193 V CB 0.696 32.408 31.823 -0.186 0.000 0.988 193 V HN 0.939 nan 8.190 nan 0.000 0.466 194 M N 7.847 127.356 119.600 -0.151 0.000 2.156 194 M HA 0.423 4.903 4.480 -0.001 0.000 0.345 194 M C -1.220 175.055 176.300 -0.043 0.000 1.398 194 M CA 0.153 55.441 55.300 -0.020 0.000 1.148 194 M CB 1.049 33.710 32.600 0.102 0.000 1.663 194 M HN 0.541 nan 8.290 nan 0.000 0.464 195 V N 5.162 125.058 119.914 -0.030 0.000 2.630 195 V HA 0.760 4.880 4.120 -0.001 0.000 0.305 195 V C 0.239 176.367 176.094 0.057 0.000 1.046 195 V CA -0.489 61.812 62.300 0.001 0.000 0.934 195 V CB 1.849 33.670 31.823 -0.003 0.000 1.003 195 V HN 1.025 nan 8.190 nan 0.000 0.451 196 A N 3.504 126.356 122.820 0.053 0.000 2.296 196 A HA 0.790 5.110 4.320 -0.001 0.000 0.264 196 A C 0.582 178.238 177.584 0.120 0.000 1.097 196 A CA 0.317 52.412 52.037 0.096 0.000 0.811 196 A CB 0.269 19.306 19.000 0.061 0.000 1.072 196 A HN 2.373 nan 8.150 nan 0.000 0.495 197 G N 0.303 109.255 108.800 0.254 0.000 3.409 197 G HA2 0.001 3.960 3.960 -0.001 0.000 0.686 197 G HA3 0.001 3.960 3.960 -0.001 0.000 0.686 197 G C -1.761 173.135 174.900 -0.006 0.000 1.017 197 G CA -0.026 45.129 45.100 0.092 0.000 0.854 197 G HN 0.654 nan 8.290 nan 0.000 0.508 198 P HA 0.101 nan 4.420 nan 0.000 0.259 198 P C 1.271 178.306 177.300 -0.442 0.000 1.233 198 P CA 0.730 63.623 63.100 -0.343 0.000 0.827 198 P CB 0.209 31.646 31.700 -0.438 0.000 1.154 199 S N 0.212 115.752 115.700 -0.268 0.000 2.589 199 S HA 0.104 4.574 4.470 -0.001 0.000 0.256 199 S C 0.225 174.667 174.600 -0.265 0.000 1.383 199 S CA -0.160 57.898 58.200 -0.237 0.000 0.983 199 S CB -0.386 62.755 63.200 -0.098 0.000 0.908 199 S HN -0.122 nan 8.310 nan 0.000 0.572 200 F N 0.767 120.686 119.950 -0.051 0.000 2.380 200 F HA 0.509 5.036 4.527 -0.001 0.000 0.319 200 F C 1.062 176.844 175.800 -0.030 0.000 1.113 200 F CA -1.191 56.784 58.000 -0.041 0.000 1.056 200 F CB 0.236 39.215 39.000 -0.035 0.000 1.289 200 F HN 0.505 nan 8.300 nan 0.000 0.515 201 E N -0.396 119.916 120.200 0.187 0.000 2.371 201 E HA 0.270 4.619 4.350 -0.001 0.000 0.257 201 E C 0.086 176.723 176.600 0.063 0.000 1.134 201 E CA -0.246 56.204 56.400 0.083 0.000 0.919 201 E CB 0.289 30.013 29.700 0.039 0.000 1.025 201 E HN 0.589 nan 8.360 nan 0.000 0.438 202 T N -2.604 111.974 114.554 0.039 0.000 2.810 202 T HA 0.208 4.558 4.350 -0.001 0.000 0.277 202 T C 1.195 175.883 174.700 -0.019 0.000 0.973 202 T CA -0.752 61.367 62.100 0.031 0.000 0.949 202 T CB 0.573 69.470 68.868 0.049 0.000 1.075 202 T HN 0.091 nan 8.240 nan 0.000 0.537 203 V N 1.048 120.927 119.914 -0.058 0.000 2.358 203 V HA -0.049 4.071 4.120 -0.001 0.000 0.246 203 V C 3.075 179.081 176.094 -0.146 0.000 1.047 203 V CA 2.147 64.327 62.300 -0.200 0.000 1.035 203 V CB -1.529 29.971 31.823 -0.539 0.000 0.658 203 V HN 1.055 nan 8.190 nan 0.000 0.452 204 A N -0.673 122.118 122.820 -0.050 0.000 2.015 204 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 204 A C 2.160 179.733 177.584 -0.019 0.000 1.163 204 A CA 1.726 53.755 52.037 -0.012 0.000 0.646 204 A CB -0.353 18.681 19.000 0.056 0.000 0.806 204 A HN 0.622 nan 8.150 nan 0.000 0.448 205 E N -0.907 119.285 120.200 -0.014 0.000 2.046 205 E HA -0.139 4.210 4.350 -0.001 0.000 0.190 205 E C 2.055 178.638 176.600 -0.028 0.000 0.982 205 E CA 1.164 57.559 56.400 -0.008 0.000 0.800 205 E CB -0.309 29.396 29.700 0.008 0.000 0.756 205 E HN 0.645 nan 8.360 nan 0.000 0.449 206 C N 0.799 120.071 119.300 -0.047 0.000 2.385 206 C HA -0.191 4.268 4.460 -0.001 0.000 0.275 206 C C 2.561 177.507 174.990 -0.073 0.000 1.207 206 C CA 0.921 59.898 59.018 -0.067 0.000 1.760 206 C CB -0.996 26.691 27.740 -0.088 0.000 2.051 206 C HN 0.421 nan 8.230 nan 0.000 0.467 207 R N 0.408 120.860 120.500 -0.080 0.000 2.094 207 R HA -0.180 4.160 4.340 -0.001 0.000 0.239 207 R C 2.237 178.510 176.300 -0.045 0.000 1.137 207 R CA 1.895 57.954 56.100 -0.069 0.000 0.943 207 R CB -1.070 29.187 30.300 -0.071 0.000 0.850 207 R HN 0.586 nan 8.270 nan 0.000 0.433 208 V N 1.028 120.925 119.914 -0.029 0.000 2.380 208 V HA -0.215 3.905 4.120 -0.001 0.000 0.251 208 V C 1.760 177.843 176.094 -0.018 0.000 1.063 208 V CA 1.859 64.151 62.300 -0.014 0.000 1.055 208 V CB -0.281 31.544 31.823 0.002 0.000 0.657 208 V HN 0.160 nan 8.190 nan 0.000 0.455 209 L N -0.096 121.107 121.223 -0.033 0.000 2.240 209 L HA 0.009 4.349 4.340 -0.001 0.000 0.211 209 L C 2.657 179.495 176.870 -0.054 0.000 1.106 209 L CA 1.750 56.566 54.840 -0.040 0.000 0.793 209 L CB -0.999 41.024 42.059 -0.060 0.000 0.927 209 L HN 0.401 nan 8.230 nan 0.000 0.446 210 Q N 0.201 119.963 119.800 -0.063 0.000 1.965 210 Q HA -0.209 4.131 4.340 -0.001 0.000 0.200 210 Q C 2.082 178.052 176.000 -0.050 0.000 0.981 210 Q CA 1.678 57.437 55.803 -0.073 0.000 0.834 210 Q CB -0.070 28.621 28.738 -0.079 0.000 0.900 210 Q HN 0.544 nan 8.270 nan 0.000 0.426 211 K N 0.273 120.651 120.400 -0.036 0.000 2.281 211 K HA -0.153 4.167 4.320 -0.001 0.000 0.203 211 K C 1.773 178.367 176.600 -0.010 0.000 1.046 211 K CA 0.899 57.173 56.287 -0.022 0.000 0.938 211 K CB -0.178 32.313 32.500 -0.014 0.000 0.737 211 K HN 0.054 nan 8.250 nan 0.000 0.458 212 L N 0.562 121.782 121.223 -0.005 0.000 2.376 212 L HA 0.043 4.383 4.340 -0.001 0.000 0.219 212 L C 1.206 178.083 176.870 0.011 0.000 1.133 212 L CA 1.826 56.677 54.840 0.018 0.000 0.816 212 L CB -0.400 41.677 42.059 0.031 0.000 0.933 212 L HN 0.631 nan 8.230 nan 0.000 0.449 213 G N -2.064 106.726 108.800 -0.016 0.000 2.135 213 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.183 213 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.183 213 G C 0.276 175.149 174.900 -0.046 0.000 1.004 213 G CA -0.001 45.084 45.100 -0.026 0.000 0.677 213 G HN 0.678 nan 8.290 nan 0.000 0.512 214 A N -0.577 122.202 122.820 -0.068 0.000 2.320 214 A HA 0.796 5.116 4.320 -0.001 0.000 0.334 214 A C 0.678 178.175 177.584 -0.144 0.000 1.147 214 A CA 0.174 52.160 52.037 -0.086 0.000 0.820 214 A CB 1.016 19.960 19.000 -0.094 0.000 1.218 214 A HN 0.036 nan 8.150 nan 0.000 0.482 215 D N 0.014 120.320 120.400 -0.156 0.000 2.463 215 D HA 0.291 4.930 4.640 -0.001 0.000 0.237 215 D C 0.523 176.666 176.300 -0.262 0.000 1.013 215 D CA 1.248 55.063 54.000 -0.307 0.000 0.910 215 D CB 0.584 41.212 40.800 -0.286 0.000 1.080 215 D HN 0.640 nan 8.370 nan 0.000 0.498 216 A N 1.134 123.906 122.820 -0.079 0.000 2.355 216 A HA 0.555 4.875 4.320 -0.001 0.000 0.317 216 A C -0.907 176.541 177.584 -0.227 0.000 1.094 216 A CA -0.541 51.492 52.037 -0.007 0.000 0.764 216 A CB 2.245 21.376 19.000 0.219 0.000 1.230 216 A HN -0.041 nan 8.150 nan 0.000 0.448 217 V N 2.627 122.417 119.914 -0.208 0.000 2.459 217 V HA 0.899 5.018 4.120 -0.001 0.000 0.295 217 V C 0.341 176.286 176.094 -0.249 0.000 1.029 217 V CA 0.814 62.922 62.300 -0.318 0.000 0.874 217 V CB 1.326 33.051 31.823 -0.163 0.000 0.985 217 V HN 1.534 nan 8.190 nan 0.000 0.438 218 G N 4.517 113.068 108.800 -0.415 0.000 3.003 218 G HA2 0.531 4.491 3.960 -0.001 0.000 0.243 218 G HA3 0.531 4.491 3.960 -0.001 0.000 0.243 218 G C -0.618 174.353 174.900 0.119 0.000 1.176 218 G CA -0.274 44.828 45.100 0.003 0.000 0.812 218 G HN 0.649 nan 8.290 nan 0.000 0.584 219 M N 0.806 120.634 119.600 0.379 0.000 3.836 219 M HA 0.272 4.751 4.480 -0.001 0.000 0.525 219 M C 0.008 176.499 176.300 0.318 0.000 1.740 219 M CA -0.025 55.472 55.300 0.329 0.000 0.680 219 M CB 1.258 34.137 32.600 0.465 0.000 1.532 219 M HN 0.625 nan 8.290 nan 0.000 0.574 220 S N -3.011 112.831 115.700 0.236 0.000 3.629 220 S HA 0.642 5.111 4.470 -0.001 0.000 0.319 220 S C 0.848 175.432 174.600 -0.027 0.000 1.149 220 S CA 0.209 58.433 58.200 0.040 0.000 1.099 220 S CB 1.125 64.295 63.200 -0.049 0.000 1.433 220 S HN 0.207 nan 8.310 nan 0.000 0.736 221 T N 0.665 115.142 114.554 -0.128 0.000 11.558 221 T HA -0.289 4.061 4.350 -0.001 0.000 0.419 221 T C 1.389 176.006 174.700 -0.138 0.000 1.442 221 T CA 1.989 63.986 62.100 -0.171 0.000 2.408 221 T CB -2.093 66.569 68.868 -0.343 0.000 2.890 221 T HN 0.767 nan 8.240 nan 0.000 0.961 222 V N 2.873 122.698 119.914 -0.148 0.000 2.548 222 V HA -0.066 4.054 4.120 -0.001 0.000 0.249 222 V C -0.243 175.718 176.094 -0.222 0.000 1.055 222 V CA 2.275 64.366 62.300 -0.349 0.000 1.065 222 V CB -1.331 30.188 31.823 -0.507 0.000 0.681 222 V HN 0.496 nan 8.190 nan 0.000 0.462 223 P HA -0.157 nan 4.420 nan 0.000 0.213 223 P C 1.418 178.646 177.300 -0.120 0.000 1.170 223 P CA 1.297 64.333 63.100 -0.106 0.000 0.898 223 P CB 0.024 31.661 31.700 -0.105 0.000 0.787 224 E N -0.397 119.720 120.200 -0.139 0.000 2.086 224 E HA -0.184 4.165 4.350 -0.001 0.000 0.200 224 E C 1.975 178.490 176.600 -0.141 0.000 1.012 224 E CA 1.494 57.802 56.400 -0.154 0.000 0.812 224 E CB -1.124 28.478 29.700 -0.162 0.000 0.743 224 E HN 0.043 nan 8.360 nan 0.000 0.453 225 V N 0.994 120.831 119.914 -0.128 0.000 2.244 225 V HA -0.250 3.870 4.120 -0.001 0.000 0.244 225 V C 2.221 178.268 176.094 -0.078 0.000 1.042 225 V CA 1.827 64.048 62.300 -0.132 0.000 1.006 225 V CB -0.541 31.226 31.823 -0.094 0.000 0.641 225 V HN 0.273 nan 8.190 nan 0.000 0.446 226 I N 0.933 121.488 120.570 -0.025 0.000 2.185 226 I HA -0.264 3.906 4.170 -0.001 0.000 0.246 226 I C 2.487 178.590 176.117 -0.023 0.000 1.088 226 I CA 2.209 63.508 61.300 -0.002 0.000 1.347 226 I CB -0.672 37.324 38.000 -0.007 0.000 1.041 226 I HN 0.424 nan 8.210 nan 0.000 0.415 227 V N -0.736 119.130 119.914 -0.080 0.000 2.878 227 V HA 0.135 4.255 4.120 -0.001 0.000 0.250 227 V C 2.469 178.497 176.094 -0.110 0.000 1.075 227 V CA 1.110 63.345 62.300 -0.108 0.000 1.096 227 V CB -0.184 31.529 31.823 -0.183 0.000 0.724 227 V HN 0.272 nan 8.190 nan 0.000 0.467 228 A N 1.324 124.071 122.820 -0.123 0.000 1.845 228 A HA -0.103 4.217 4.320 -0.001 0.000 0.215 228 A C 2.354 179.872 177.584 -0.111 0.000 1.195 228 A CA 1.801 53.761 52.037 -0.128 0.000 0.616 228 A CB -0.631 18.290 19.000 -0.131 0.000 0.832 228 A HN 0.489 nan 8.150 nan 0.000 0.443 229 R N -0.677 119.770 120.500 -0.088 0.000 2.115 229 R HA -0.119 4.220 4.340 -0.001 0.000 0.230 229 R C 2.055 178.320 176.300 -0.057 0.000 1.111 229 R CA 1.358 57.413 56.100 -0.076 0.000 0.976 229 R CB -1.025 29.235 30.300 -0.068 0.000 0.870 229 R HN 0.853 nan 8.270 nan 0.000 0.445 230 H N -0.464 118.540 119.070 -0.109 0.000 2.491 230 H HA -0.053 4.503 4.556 -0.001 0.000 0.290 230 H C 1.175 176.435 175.328 -0.114 0.000 1.050 230 H CA 1.101 57.095 56.048 -0.091 0.000 1.309 230 H CB 0.269 29.975 29.762 -0.094 0.000 1.392 230 H HN 0.103 nan 8.280 nan 0.000 0.554 231 C N -0.244 118.899 119.300 -0.263 0.000 2.634 231 C HA 0.267 4.727 4.460 -0.001 0.000 0.268 231 C C 1.901 176.693 174.990 -0.330 0.000 1.322 231 C CA 0.874 59.654 59.018 -0.397 0.000 1.737 231 C CB -0.290 27.199 27.740 -0.419 0.000 1.976 231 C HN 0.889 nan 8.230 nan 0.000 0.547 232 G N 0.259 108.941 108.800 -0.197 0.000 2.176 232 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.232 232 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.232 232 G C 0.125 174.984 174.900 -0.068 0.000 0.986 232 G CA -0.145 44.888 45.100 -0.112 0.000 0.643 232 G HN 0.447 nan 8.290 nan 0.000 0.522 233 L N 0.492 121.667 121.223 -0.080 0.000 2.467 233 L HA 0.311 4.650 4.340 -0.001 0.000 0.270 233 L C 1.393 178.241 176.870 -0.037 0.000 1.205 233 L CA -0.441 54.378 54.840 -0.035 0.000 0.828 233 L CB 0.532 42.563 42.059 -0.047 0.000 1.101 233 L HN 0.374 nan 8.230 nan 0.000 0.479 234 R N 1.586 122.083 120.500 -0.005 0.000 2.298 234 R HA 0.437 4.776 4.340 -0.001 0.000 0.310 234 R C -1.363 174.949 176.300 0.020 0.000 1.068 234 R CA -0.370 55.739 56.100 0.014 0.000 0.957 234 R CB 0.802 31.135 30.300 0.055 0.000 1.003 234 R HN 0.405 nan 8.270 nan 0.000 0.454 235 V N 6.571 126.474 119.914 -0.019 0.000 2.604 235 V HA 0.608 4.727 4.120 -0.001 0.000 0.305 235 V C -0.566 175.566 176.094 0.063 0.000 1.043 235 V CA -0.605 61.645 62.300 -0.084 0.000 0.888 235 V CB 1.209 32.858 31.823 -0.291 0.000 0.995 235 V HN 0.804 nan 8.190 nan 0.000 0.429 236 F N 1.336 121.187 119.950 -0.164 0.000 2.715 236 F HA 1.057 5.584 4.527 -0.000 0.000 0.318 236 F C 0.025 175.667 175.800 -0.263 0.000 1.141 236 F CA -0.347 57.557 58.000 -0.159 0.000 0.950 236 F CB 1.832 40.735 39.000 -0.162 0.000 1.374 236 F HN 0.868 nan 8.300 nan 0.000 0.477 237 G N -0.055 108.511 108.800 -0.390 0.000 2.428 237 G HA2 0.574 4.534 3.960 -0.001 0.000 0.304 237 G HA3 0.574 4.534 3.960 -0.001 0.000 0.304 237 G C -2.525 171.744 174.900 -1.051 0.000 1.303 237 G CA -0.938 43.707 45.100 -0.758 0.000 0.825 237 G HN 0.694 nan 8.290 nan 0.000 0.484 238 F N -0.524 119.423 119.950 -0.005 0.000 2.645 238 F HA 0.763 5.289 4.527 -0.001 0.000 0.310 238 F C 0.204 176.001 175.800 -0.006 0.000 1.102 238 F CA -0.828 57.180 58.000 0.014 0.000 0.952 238 F CB 2.510 41.531 39.000 0.035 0.000 1.326 238 F HN 0.402 nan 8.300 nan 0.000 0.456 239 S N 1.616 117.440 115.700 0.206 0.000 2.482 239 S HA 0.600 5.069 4.470 -0.001 0.000 0.303 239 S C -1.382 173.294 174.600 0.128 0.000 1.091 239 S CA -0.511 57.787 58.200 0.163 0.000 1.057 239 S CB 1.690 65.024 63.200 0.223 0.000 1.031 239 S HN 0.508 nan 8.310 nan 0.000 0.485 240 L N 4.668 125.940 121.223 0.081 0.000 2.281 240 L HA 0.431 4.771 4.340 -0.001 0.000 0.285 240 L C -0.849 176.040 176.870 0.031 0.000 1.074 240 L CA -0.259 54.600 54.840 0.032 0.000 0.817 240 L CB 0.084 42.144 42.059 0.002 0.000 1.168 240 L HN 0.456 nan 8.230 nan 0.000 0.434 241 I N 5.310 125.895 120.570 0.025 0.000 2.483 241 I HA 0.058 4.228 4.170 -0.001 0.000 0.291 241 I C 1.511 177.654 176.117 0.044 0.000 1.112 241 I CA 0.254 61.591 61.300 0.061 0.000 1.350 241 I CB -0.053 37.998 38.000 0.085 0.000 1.419 241 I HN 0.777 nan 8.210 nan 0.000 0.523 242 T N 2.048 116.625 114.554 0.038 0.000 3.107 242 T HA 0.267 4.617 4.350 -0.001 0.000 0.249 242 T C 0.447 175.182 174.700 0.059 0.000 1.096 242 T CA -0.180 61.962 62.100 0.069 0.000 1.012 242 T CB -0.397 68.526 68.868 0.091 0.000 0.977 242 T HN 0.544 nan 8.240 nan 0.000 0.527 243 N N -0.018 118.702 118.700 0.034 0.000 2.555 243 N HA 0.336 5.076 4.740 -0.001 0.000 0.265 243 N C -1.795 173.720 175.510 0.008 0.000 1.135 243 N CA -0.791 52.256 53.050 -0.004 0.000 0.925 243 N CB 1.916 40.359 38.487 -0.072 0.000 1.662 243 N HN 0.014 nan 8.380 nan 0.000 0.489 244 K N 1.444 121.842 120.400 -0.002 0.000 2.234 244 K HA 0.479 4.798 4.320 -0.001 0.000 0.277 244 K C -1.027 175.549 176.600 -0.039 0.000 1.038 244 K CA -0.536 55.753 56.287 0.003 0.000 0.888 244 K CB 1.154 33.662 32.500 0.014 0.000 1.091 244 K HN 0.246 nan 8.250 nan 0.000 0.467 245 V N 5.739 125.621 119.914 -0.053 0.000 2.546 245 V HA 0.140 4.259 4.120 -0.001 0.000 0.284 245 V C 0.228 176.274 176.094 -0.080 0.000 1.050 245 V CA -0.762 61.489 62.300 -0.081 0.000 0.981 245 V CB 1.119 32.892 31.823 -0.084 0.000 0.990 245 V HN 0.640 nan 8.190 nan 0.000 0.474 246 I N 6.946 127.464 120.570 -0.087 0.000 2.505 246 I HA 0.097 4.266 4.170 -0.001 0.000 0.287 246 I C 0.847 176.892 176.117 -0.119 0.000 1.104 246 I CA 0.372 61.620 61.300 -0.088 0.000 1.387 246 I CB 0.830 38.783 38.000 -0.078 0.000 1.404 246 I HN 0.575 nan 8.210 nan 0.000 0.528 247 M N 3.971 123.499 119.600 -0.120 0.000 2.431 247 M HA 0.189 4.669 4.480 -0.001 0.000 0.237 247 M C -0.129 176.049 176.300 -0.203 0.000 1.130 247 M CA 0.281 55.496 55.300 -0.141 0.000 1.002 247 M CB -0.919 31.619 32.600 -0.104 0.000 1.524 247 M HN 0.556 nan 8.290 nan 0.000 0.482 248 D N -1.002 119.245 120.400 -0.256 0.000 2.836 248 D HA 0.235 4.874 4.640 -0.001 0.000 0.215 248 D C -1.584 174.578 176.300 -0.230 0.000 1.255 248 D CA -0.365 53.502 54.000 -0.223 0.000 0.822 248 D CB 1.393 42.136 40.800 -0.095 0.000 1.656 248 D HN -0.113 nan 8.370 nan 0.000 0.511 249 Y N 2.254 122.550 120.300 -0.006 0.000 2.402 249 Y HA 0.437 4.987 4.550 -0.001 0.000 0.333 249 Y C -0.071 175.827 175.900 -0.004 0.000 1.076 249 Y CA 0.132 58.229 58.100 -0.004 0.000 1.299 249 Y CB 0.739 39.198 38.460 -0.003 0.000 1.197 249 Y HN 0.226 nan 8.280 nan 0.000 0.517 250 E N 0.814 121.116 120.200 0.170 0.000 3.538 250 E HA 0.260 4.610 4.350 -0.001 0.000 0.363 250 E C -0.233 176.408 176.600 0.067 0.000 1.052 250 E CA -0.643 55.812 56.400 0.093 0.000 0.848 250 E CB 0.041 29.775 29.700 0.057 0.000 1.255 250 E HN 0.372 nan 8.360 nan 0.000 0.483 251 S N 0.718 116.451 115.700 0.055 0.000 2.959 251 S HA -0.222 4.247 4.470 -0.001 0.000 0.444 251 S C 0.135 174.752 174.600 0.030 0.000 3.165 251 S CA 0.833 59.055 58.200 0.036 0.000 3.325 251 S CB -0.122 63.093 63.200 0.025 0.000 0.416 251 S HN 0.594 nan 8.310 nan 0.000 1.450 252 L N 2.268 123.503 121.223 0.021 0.000 2.530 252 L HA 0.385 4.725 4.340 -0.001 0.000 0.273 252 L C 0.781 177.657 176.870 0.010 0.000 1.141 252 L CA 0.879 55.729 54.840 0.016 0.000 0.905 252 L CB -0.213 41.854 42.059 0.013 0.000 1.202 252 L HN 0.562 nan 8.230 nan 0.000 0.473 253 E N 2.097 122.300 120.200 0.005 0.000 3.471 253 E HA 0.429 4.778 4.350 -0.001 0.000 0.253 253 E C -0.505 176.089 176.600 -0.011 0.000 1.036 253 E CA -0.153 56.246 56.400 -0.001 0.000 0.924 253 E CB 0.547 30.246 29.700 -0.001 0.000 3.088 253 E HN 0.379 nan 8.360 nan 0.000 0.570 254 K N -0.182 120.204 120.400 -0.023 0.000 2.723 254 K HA 0.807 5.126 4.320 -0.001 0.000 0.229 254 K C -1.844 174.720 176.600 -0.061 0.000 1.022 254 K CA -0.144 56.124 56.287 -0.032 0.000 1.045 254 K CB 1.956 34.442 32.500 -0.023 0.000 1.227 254 K HN 0.342 nan 8.250 nan 0.000 0.516 255 A N 2.663 125.441 122.820 -0.069 0.000 2.596 255 A HA 0.457 4.777 4.320 -0.001 0.000 0.305 255 A C -1.388 176.145 177.584 -0.085 0.000 1.032 255 A CA -0.979 50.985 52.037 -0.122 0.000 0.776 255 A CB 0.789 19.654 19.000 -0.225 0.000 1.253 255 A HN 0.666 nan 8.150 nan 0.000 0.402 256 N N 0.369 119.028 118.700 -0.068 0.000 3.662 256 N HA 0.201 4.941 4.740 -0.001 0.000 0.343 256 N C 0.835 176.363 175.510 0.030 0.000 1.583 256 N CA 0.003 53.008 53.050 -0.075 0.000 0.710 256 N CB 0.046 38.411 38.487 -0.204 0.000 2.746 256 N HN 0.718 nan 8.380 nan 0.000 0.577 257 H N 0.940 120.003 119.070 -0.012 0.000 2.326 257 H HA -0.034 4.522 4.556 -0.001 0.000 0.301 257 H C 0.399 175.752 175.328 0.042 0.000 1.081 257 H CA 1.977 58.042 56.048 0.030 0.000 1.334 257 H CB -0.229 29.573 29.762 0.067 0.000 1.385 257 H HN 0.595 nan 8.280 nan 0.000 0.504 258 E N 1.347 121.346 120.200 -0.336 0.000 1.979 258 E HA 0.019 4.369 4.350 -0.001 0.000 0.285 258 E C -0.229 176.304 176.600 -0.112 0.000 1.188 258 E CA 0.434 56.646 56.400 -0.312 0.000 1.214 258 E CB -0.334 29.242 29.700 -0.207 0.000 1.210 258 E HN 0.926 nan 8.360 nan 0.000 0.477 259 E N 0.238 120.386 120.200 -0.087 0.000 2.197 259 E HA -0.003 4.347 4.350 -0.001 0.000 0.113 259 E C -1.013 175.577 176.600 -0.017 0.000 0.767 259 E CA -0.044 56.334 56.400 -0.036 0.000 1.376 259 E CB -0.841 28.848 29.700 -0.018 0.000 1.664 259 E HN 0.144 nan 8.360 nan 0.000 0.514 260 V N 1.737 121.644 119.914 -0.010 0.000 2.713 260 V HA 0.380 4.500 4.120 -0.001 0.000 0.307 260 V C 1.751 177.851 176.094 0.009 0.000 1.052 260 V CA -0.775 61.532 62.300 0.011 0.000 0.967 260 V CB 1.419 33.261 31.823 0.032 0.000 1.019 260 V HN 0.150 nan 8.190 nan 0.000 0.459 261 L N 2.762 123.993 121.223 0.013 0.000 1.947 261 L HA 0.148 4.488 4.340 -0.001 0.000 0.211 261 L C 2.202 179.083 176.870 0.019 0.000 1.098 261 L CA 1.956 56.803 54.840 0.012 0.000 0.767 261 L CB -0.781 41.284 42.059 0.010 0.000 0.891 261 L HN 0.756 nan 8.230 nan 0.000 0.436 262 A N -0.863 121.971 122.820 0.022 0.000 2.252 262 A HA 0.483 4.803 4.320 -0.001 0.000 0.213 262 A C 2.003 179.609 177.584 0.037 0.000 1.188 262 A CA 0.523 52.577 52.037 0.028 0.000 0.863 262 A CB -0.328 18.685 19.000 0.022 0.000 0.893 262 A HN 0.345 nan 8.150 nan 0.000 0.495 263 A N -0.494 122.348 122.820 0.037 0.000 2.276 263 A HA 0.455 4.774 4.320 -0.001 0.000 0.212 263 A C 1.613 179.241 177.584 0.074 0.000 1.230 263 A CA 1.025 53.090 52.037 0.048 0.000 0.844 263 A CB -0.553 18.470 19.000 0.038 0.000 0.860 263 A HN 0.542 nan 8.150 nan 0.000 0.486 264 G N -0.301 108.543 108.800 0.073 0.000 2.797 264 G HA2 0.076 4.035 3.960 -0.001 0.000 0.211 264 G HA3 0.076 4.035 3.960 -0.001 0.000 0.211 264 G C 1.348 176.308 174.900 0.099 0.000 1.236 264 G CA 0.231 45.397 45.100 0.110 0.000 0.833 264 G HN 0.382 nan 8.290 nan 0.000 0.624 265 K N -0.042 120.397 120.400 0.064 0.000 2.305 265 K HA 0.151 4.470 4.320 -0.001 0.000 0.199 265 K C 2.456 179.089 176.600 0.055 0.000 1.047 265 K CA 0.537 56.861 56.287 0.061 0.000 0.976 265 K CB 0.147 32.673 32.500 0.043 0.000 0.765 265 K HN 0.215 nan 8.250 nan 0.000 0.474 266 Q N 0.331 120.161 119.800 0.048 0.000 2.049 266 Q HA -0.029 4.311 4.340 -0.001 0.000 0.198 266 Q C 2.011 178.044 176.000 0.055 0.000 0.971 266 Q CA 1.585 57.414 55.803 0.044 0.000 0.833 266 Q CB -0.072 28.687 28.738 0.035 0.000 0.896 266 Q HN 0.332 nan 8.270 nan 0.000 0.434 267 A N 0.562 123.418 122.820 0.060 0.000 1.908 267 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 267 A C 2.246 179.874 177.584 0.073 0.000 1.181 267 A CA 1.883 53.958 52.037 0.064 0.000 0.627 267 A CB -1.219 17.817 19.000 0.060 0.000 0.818 267 A HN 0.481 nan 8.150 nan 0.000 0.445 268 A N -0.026 122.845 122.820 0.085 0.000 1.873 268 A HA -0.277 4.042 4.320 -0.001 0.000 0.218 268 A C 2.150 179.780 177.584 0.077 0.000 1.193 268 A CA 1.875 53.966 52.037 0.089 0.000 0.629 268 A CB -0.779 18.287 19.000 0.108 0.000 0.826 268 A HN 0.714 nan 8.150 nan 0.000 0.447 269 Q N -0.809 119.032 119.800 0.070 0.000 2.124 269 Q HA -0.214 4.126 4.340 -0.001 0.000 0.202 269 Q C 2.016 178.062 176.000 0.076 0.000 0.977 269 Q CA 1.428 57.270 55.803 0.064 0.000 0.850 269 Q CB -0.364 28.405 28.738 0.051 0.000 0.901 269 Q HN 0.500 nan 8.270 nan 0.000 0.429 270 K N 2.004 122.453 120.400 0.081 0.000 2.001 270 K HA -0.123 4.196 4.320 -0.001 0.000 0.214 270 K C 1.911 178.605 176.600 0.157 0.000 1.050 270 K CA 1.266 57.618 56.287 0.109 0.000 0.934 270 K CB -0.810 31.762 32.500 0.119 0.000 0.718 270 K HN 0.231 nan 8.250 nan 0.000 0.443 271 L N 0.629 121.925 121.223 0.121 0.000 2.042 271 L HA -0.246 4.094 4.340 -0.001 0.000 0.210 271 L C 2.070 178.997 176.870 0.095 0.000 1.076 271 L CA 1.913 56.816 54.840 0.103 0.000 0.749 271 L CB -0.356 41.732 42.059 0.047 0.000 0.893 271 L HN 0.393 nan 8.230 nan 0.000 0.432 272 E N -0.397 119.854 120.200 0.084 0.000 2.085 272 E HA -0.314 4.036 4.350 -0.001 0.000 0.194 272 E C 2.036 178.686 176.600 0.084 0.000 0.994 272 E CA 1.752 58.194 56.400 0.069 0.000 0.801 272 E CB -0.093 29.643 29.700 0.061 0.000 0.743 272 E HN 0.700 nan 8.360 nan 0.000 0.453 273 Q N 0.183 120.049 119.800 0.109 0.000 2.079 273 Q HA -0.179 4.160 4.340 -0.001 0.000 0.200 273 Q C 2.031 178.149 176.000 0.196 0.000 0.974 273 Q CA 1.237 57.112 55.803 0.120 0.000 0.840 273 Q CB -0.538 28.254 28.738 0.090 0.000 0.898 273 Q HN 0.190 nan 8.270 nan 0.000 0.430 274 F N 1.821 121.784 119.950 0.023 0.000 2.120 274 F HA -0.167 4.359 4.527 -0.001 0.000 0.300 274 F C 1.904 177.707 175.800 0.006 0.000 1.095 274 F CA 0.831 58.849 58.000 0.030 0.000 1.249 274 F CB -0.484 38.526 39.000 0.017 0.000 0.995 274 F HN -0.026 nan 8.300 nan 0.000 0.480 275 V N -1.016 118.886 119.914 -0.021 0.000 2.379 275 V HA -0.233 3.886 4.120 -0.001 0.000 0.245 275 V C 2.684 178.780 176.094 0.003 0.000 1.044 275 V CA 1.813 64.058 62.300 -0.092 0.000 1.036 275 V CB -0.904 30.901 31.823 -0.030 0.000 0.664 275 V HN 0.457 nan 8.190 nan 0.000 0.453 276 S N -0.209 115.518 115.700 0.044 0.000 2.356 276 S HA -0.183 4.287 4.470 -0.001 0.000 0.223 276 S C 1.933 176.574 174.600 0.068 0.000 1.032 276 S CA 1.857 60.091 58.200 0.058 0.000 1.005 276 S CB -0.369 62.868 63.200 0.063 0.000 0.867 276 S HN 0.463 nan 8.310 nan 0.000 0.449 277 I N 1.540 122.164 120.570 0.089 0.000 2.091 277 I HA -0.235 3.935 4.170 -0.001 0.000 0.239 277 I C 2.244 178.405 176.117 0.074 0.000 1.061 277 I CA 1.419 62.778 61.300 0.098 0.000 1.317 277 I CB -0.476 37.623 38.000 0.165 0.000 1.031 277 I HN 0.297 nan 8.210 nan 0.000 0.401 278 L N -0.275 120.964 121.223 0.027 0.000 2.270 278 L HA -0.291 4.048 4.340 -0.001 0.000 0.217 278 L C 2.544 179.461 176.870 0.077 0.000 1.107 278 L CA 0.773 55.620 54.840 0.012 0.000 0.772 278 L CB -0.518 41.496 42.059 -0.076 0.000 0.902 278 L HN 0.372 nan 8.230 nan 0.000 0.439 279 M N -0.797 118.856 119.600 0.089 0.000 2.192 279 M HA -0.262 4.218 4.480 -0.001 0.000 0.259 279 M C 2.465 178.812 176.300 0.078 0.000 1.071 279 M CA 2.064 57.422 55.300 0.096 0.000 1.082 279 M CB -1.389 31.262 32.600 0.085 0.000 1.373 279 M HN 0.378 nan 8.290 nan 0.000 0.408 280 A N -0.586 122.271 122.820 0.062 0.000 1.897 280 A HA -0.066 4.254 4.320 -0.001 0.000 0.215 280 A C 2.277 179.882 177.584 0.034 0.000 1.181 280 A CA 1.774 53.840 52.037 0.048 0.000 0.620 280 A CB -0.688 18.341 19.000 0.048 0.000 0.821 280 A HN 0.522 nan 8.150 nan 0.000 0.443 281 S N -0.294 115.420 115.700 0.022 0.000 2.603 281 S HA 0.111 4.580 4.470 -0.001 0.000 0.229 281 S C 0.499 175.091 174.600 -0.013 0.000 0.972 281 S CA 0.112 58.307 58.200 -0.009 0.000 0.935 281 S CB -0.488 62.682 63.200 -0.051 0.000 0.769 281 S HN 0.459 nan 8.310 nan 0.000 0.536 282 I N 3.488 124.075 120.570 0.029 0.000 2.363 282 I HA 0.166 4.336 4.170 -0.001 0.000 0.292 282 I C -2.362 173.776 176.117 0.036 0.000 1.075 282 I CA -2.433 58.894 61.300 0.045 0.000 1.333 282 I CB 0.420 38.491 38.000 0.118 0.000 1.415 282 I HN -0.163 nan 8.210 nan 0.000 0.502 283 P HA -0.112 nan 4.420 nan 0.000 0.255 283 P C -0.275 177.046 177.300 0.034 0.000 1.141 283 P CA 0.204 63.317 63.100 0.022 0.000 0.767 283 P CB -0.273 31.437 31.700 0.017 0.000 0.726 284 L N 5.735 126.978 121.223 0.035 0.000 2.489 284 L HA -0.007 4.333 4.340 -0.001 0.000 0.285 284 L C -1.127 175.764 176.870 0.036 0.000 1.259 284 L CA -0.738 54.126 54.840 0.040 0.000 0.828 284 L CB -1.090 40.991 42.059 0.036 0.000 1.094 284 L HN 0.268 nan 8.230 nan 0.000 0.524 285 P HA -0.030 nan 4.420 nan 0.000 0.220 285 P C 0.825 178.143 177.300 0.029 0.000 1.154 285 P CA 0.442 63.563 63.100 0.036 0.000 0.837 285 P CB 0.232 31.956 31.700 0.040 0.000 0.815 286 D N 0.290 120.706 120.400 0.027 0.000 2.368 286 D HA -0.083 4.557 4.640 -0.001 0.000 0.250 286 D C 1.297 177.608 176.300 0.018 0.000 1.142 286 D CA 0.829 54.843 54.000 0.023 0.000 0.925 286 D CB -0.027 40.786 40.800 0.022 0.000 0.896 286 D HN 0.112 nan 8.370 nan 0.000 0.525 287 K N -0.869 119.542 120.400 0.018 0.000 6.211 287 K HA -0.344 3.976 4.320 -0.001 0.000 0.464 287 K C 0.659 177.268 176.600 0.015 0.000 0.365 287 K CA 2.412 58.708 56.287 0.015 0.000 1.948 287 K CB -2.066 30.441 32.500 0.012 0.000 0.668 287 K HN 0.385 nan 8.250 nan 0.000 0.711 288 A N 0.747 123.576 122.820 0.015 0.000 2.415 288 A HA -0.012 4.308 4.320 -0.001 0.000 0.292 288 A C 0.599 178.191 177.584 0.014 0.000 1.452 288 A CA 1.782 53.828 52.037 0.016 0.000 0.750 288 A CB -2.226 16.786 19.000 0.021 0.000 1.099 288 A HN 1.860 nan 8.150 nan 0.000 0.391 289 S N 0.000 115.707 115.700 0.011 0.000 2.498 289 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 289 S CA 0.000 58.206 58.200 0.009 0.000 1.107 289 S CB 0.000 63.205 63.200 0.008 0.000 0.593 289 S HN 0.000 nan 8.310 nan 0.000 0.517