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 3hlb_1_B DATA FIRST_RESID 10 DATA SEQUENCE AADPVVLMET AFRKAVKSRQ IPGAVIMARD ASGNLNYTRC FGARTVRRDE DATA SEQUENCE NNQLPPLQVD TPCRLASATK LLTTIMALQC MERGLVDLDE TVDRLLPDLS DATA SEQUENCE AMPVLEGFDD AGNARLRERR GKITLRHLLT HTSGLSYVFL HPLLREYMAQ DATA SEQUENCE GHLQSAEKFG IQSRLAPPAV NDPGAEWIYG ANLDWAGKLV ERATGLDLEQ DATA SEQUENCE YLQENICAPL GITDMTFKLQ QRPDMLARRA DQTHRNSADG RLRYDDSVYF DATA SEQUENCE RADGEECFGG QGVFSGPGSY MKVLHSLLKR DGLLLQPQTV DLMFQPALEP DATA SEQUENCE RLEEQMNQHM DASPHINYGG PMPMVLRRSF GLGGIIALED LDGENWRRKG DATA SEQUENCE SLTFGGGPNI VWQIDPKAGL CTLAFFQLEP WNDPVCRDLT RTFEHAIYAQ DATA SEQUENCE YQQG 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.618 177.584 0.056 0.000 1.274 10 A CA 0.000 52.088 52.037 0.085 0.000 0.836 10 A CB 0.000 19.069 19.000 0.115 0.000 0.831 11 A N -0.510 122.338 122.820 0.047 0.000 2.274 11 A HA 0.626 4.945 4.320 -0.001 0.000 0.297 11 A C 0.453 178.060 177.584 0.038 0.000 1.191 11 A CA 0.523 52.579 52.037 0.031 0.000 0.889 11 A CB -0.081 18.929 19.000 0.015 0.000 1.294 11 A HN 0.722 nan 8.150 nan 0.000 0.506 12 D N -0.362 120.057 120.400 0.031 0.000 2.103 12 D HA -0.003 4.637 4.640 -0.001 0.000 0.199 12 D C -0.881 175.442 176.300 0.038 0.000 0.978 12 D CA 1.710 55.730 54.000 0.033 0.000 0.829 12 D CB -1.525 39.290 40.800 0.024 0.000 0.981 12 D HN 0.320 nan 8.370 nan 0.000 0.464 13 P HA -0.050 nan 4.420 nan 0.000 0.219 13 P C 1.576 178.911 177.300 0.058 0.000 1.150 13 P CA 0.603 63.726 63.100 0.038 0.000 0.814 13 P CB 0.181 31.899 31.700 0.030 0.000 0.787 14 V N -0.117 119.829 119.914 0.052 0.000 2.591 14 V HA -0.142 3.978 4.120 -0.001 0.000 0.249 14 V C 2.527 178.705 176.094 0.141 0.000 1.053 14 V CA 1.727 64.076 62.300 0.081 0.000 1.068 14 V CB -1.182 30.652 31.823 0.018 0.000 0.689 14 V HN 0.043 nan 8.190 nan 0.000 0.462 15 V N -1.846 118.136 119.914 0.113 0.000 2.453 15 V HA -0.132 3.988 4.120 -0.001 0.000 0.247 15 V C 2.179 178.339 176.094 0.110 0.000 1.048 15 V CA 1.515 63.886 62.300 0.118 0.000 1.049 15 V CB -0.829 31.047 31.823 0.088 0.000 0.672 15 V HN 0.418 nan 8.190 nan 0.000 0.457 16 L N -0.547 120.729 121.223 0.088 0.000 2.046 16 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 16 L C 2.830 179.761 176.870 0.101 0.000 1.077 16 L CA 2.277 57.162 54.840 0.075 0.000 0.747 16 L CB -0.570 41.519 42.059 0.050 0.000 0.896 16 L HN 0.367 nan 8.230 nan 0.000 0.432 17 M N 0.324 120.006 119.600 0.136 0.000 2.064 17 M HA -0.220 4.259 4.480 -0.001 0.000 0.260 17 M C 2.063 178.511 176.300 0.247 0.000 1.073 17 M CA 1.939 57.365 55.300 0.210 0.000 1.124 17 M CB -0.392 32.352 32.600 0.239 0.000 1.326 17 M HN 0.220 nan 8.290 nan 0.000 0.410 18 E N -0.051 120.277 120.200 0.213 0.000 2.114 18 E HA -0.245 4.104 4.350 -0.001 0.000 0.199 18 E C 1.799 178.483 176.600 0.140 0.000 1.008 18 E CA 2.470 58.994 56.400 0.207 0.000 0.810 18 E CB -0.306 29.579 29.700 0.308 0.000 0.739 18 E HN 0.758 nan 8.360 nan 0.000 0.456 19 T N -1.070 113.564 114.554 0.133 0.000 2.821 19 T HA -0.027 4.323 4.350 -0.001 0.000 0.267 19 T C 2.089 176.821 174.700 0.053 0.000 1.046 19 T CA 0.978 63.133 62.100 0.093 0.000 1.139 19 T CB -0.253 68.661 68.868 0.076 0.000 0.871 19 T HN 0.183 nan 8.240 nan 0.000 0.454 20 A N 0.783 123.640 122.820 0.061 0.000 1.940 20 A HA 0.082 4.401 4.320 -0.001 0.000 0.219 20 A C 2.046 179.580 177.584 -0.083 0.000 1.176 20 A CA 1.258 53.295 52.037 0.000 0.000 0.631 20 A CB -1.178 17.831 19.000 0.015 0.000 0.814 20 A HN 0.533 nan 8.150 nan 0.000 0.446 21 F N -0.542 119.238 119.950 -0.282 0.000 2.146 21 F HA -0.077 4.449 4.527 -0.001 0.000 0.298 21 F C 2.613 178.188 175.800 -0.375 0.000 1.096 21 F CA 1.508 59.210 58.000 -0.497 0.000 1.275 21 F CB -0.085 38.163 39.000 -1.254 0.000 1.008 21 F HN 0.083 nan 8.300 nan 0.000 0.480 22 R N -0.079 120.375 120.500 -0.076 0.000 2.189 22 R HA -0.116 4.223 4.340 -0.001 0.000 0.218 22 R C 2.050 178.372 176.300 0.037 0.000 1.074 22 R CA 0.838 56.977 56.100 0.064 0.000 0.991 22 R CB -0.180 30.212 30.300 0.153 0.000 0.883 22 R HN 0.209 nan 8.270 nan 0.000 0.457 23 K N 0.372 120.771 120.400 -0.002 0.000 2.228 23 K HA 0.017 4.336 4.320 -0.001 0.000 0.202 23 K C 1.787 178.367 176.600 -0.034 0.000 1.051 23 K CA 0.879 57.159 56.287 -0.012 0.000 0.960 23 K CB 0.135 32.623 32.500 -0.020 0.000 0.743 23 K HN 0.104 nan 8.250 nan 0.000 0.458 24 A N 0.334 123.109 122.820 -0.075 0.000 2.119 24 A HA -0.020 4.299 4.320 -0.001 0.000 0.217 24 A C 1.899 179.468 177.584 -0.026 0.000 1.153 24 A CA 0.847 52.830 52.037 -0.092 0.000 0.692 24 A CB -0.002 18.877 19.000 -0.201 0.000 0.799 24 A HN 0.135 nan 8.150 nan 0.000 0.458 25 V N -0.489 119.434 119.914 0.015 0.000 2.685 25 V HA -0.081 4.038 4.120 -0.001 0.000 0.244 25 V C 2.343 178.466 176.094 0.048 0.000 1.054 25 V CA 1.777 64.114 62.300 0.061 0.000 1.076 25 V CB -0.365 31.529 31.823 0.118 0.000 0.725 25 V HN 0.597 nan 8.190 nan 0.000 0.467 26 K N 1.233 121.656 120.400 0.039 0.000 2.057 26 K HA -0.139 4.180 4.320 -0.001 0.000 0.206 26 K C 1.954 178.566 176.600 0.020 0.000 1.050 26 K CA 1.773 58.080 56.287 0.033 0.000 0.935 26 K CB -0.142 32.376 32.500 0.031 0.000 0.715 26 K HN 0.576 nan 8.250 nan 0.000 0.439 27 S N 0.009 115.713 115.700 0.007 0.000 2.660 27 S HA 0.170 4.640 4.470 -0.001 0.000 0.227 27 S C 0.170 174.769 174.600 -0.002 0.000 0.948 27 S CA -0.192 58.008 58.200 -0.002 0.000 0.948 27 S CB 0.247 63.438 63.200 -0.014 0.000 0.779 27 S HN 0.317 nan 8.310 nan 0.000 0.487 28 R N 0.167 120.672 120.500 0.009 0.000 3.878 28 R HA -0.179 4.160 4.340 -0.001 0.000 0.330 28 R C 1.046 177.347 176.300 0.001 0.000 1.186 28 R CA 1.301 57.409 56.100 0.014 0.000 0.885 28 R CB -2.599 27.710 30.300 0.015 0.000 1.377 28 R HN 0.707 nan 8.270 nan 0.000 0.523 29 Q N -0.285 119.506 119.800 -0.016 0.000 1.969 29 Q HA 0.095 4.434 4.340 -0.001 0.000 0.198 29 Q C 1.192 177.174 176.000 -0.030 0.000 0.978 29 Q CA 1.614 57.393 55.803 -0.040 0.000 0.830 29 Q CB 0.083 28.778 28.738 -0.072 0.000 0.896 29 Q HN 0.650 nan 8.270 nan 0.000 0.431 30 I N -2.953 117.615 120.570 -0.004 0.000 2.607 30 I HA 0.308 4.478 4.170 -0.001 0.000 0.305 30 I C -2.313 173.860 176.117 0.093 0.000 0.995 30 I CA -2.631 58.703 61.300 0.056 0.000 1.148 30 I CB 1.655 39.736 38.000 0.135 0.000 1.323 30 I HN -0.147 nan 8.210 nan 0.000 0.461 31 P HA 0.203 nan 4.420 nan 0.000 0.217 31 P C 0.462 177.846 177.300 0.140 0.000 1.154 31 P CA 0.658 63.830 63.100 0.120 0.000 0.841 31 P CB 0.185 31.958 31.700 0.123 0.000 0.788 32 G N -2.054 106.853 108.800 0.178 0.000 2.488 32 G HA2 0.634 4.593 3.960 -0.001 0.000 0.301 32 G HA3 0.634 4.593 3.960 -0.001 0.000 0.301 32 G C -2.115 172.885 174.900 0.166 0.000 1.339 32 G CA -0.008 45.201 45.100 0.181 0.000 0.803 32 G HN 0.197 nan 8.290 nan 0.000 0.482 33 A N -1.295 121.600 122.820 0.125 0.000 2.594 33 A HA 0.757 5.076 4.320 -0.001 0.000 0.296 33 A C -1.655 175.907 177.584 -0.036 0.000 1.061 33 A CA -0.438 51.534 52.037 -0.107 0.000 0.689 33 A CB 1.673 20.567 19.000 -0.177 0.000 1.280 33 A HN 1.660 nan 8.150 nan 0.000 0.406 34 V N 2.863 122.689 119.914 -0.146 0.000 2.487 34 V HA 0.555 4.675 4.120 -0.001 0.000 0.298 34 V C -0.846 175.138 176.094 -0.184 0.000 1.028 34 V CA -0.500 61.709 62.300 -0.153 0.000 0.860 34 V CB 1.540 33.263 31.823 -0.168 0.000 0.991 34 V HN 0.722 nan 8.190 nan 0.000 0.427 35 I N 5.765 126.167 120.570 -0.280 0.000 2.466 35 I HA 0.613 4.782 4.170 -0.001 0.000 0.289 35 I C -0.394 175.590 176.117 -0.221 0.000 1.026 35 I CA -0.435 60.582 61.300 -0.471 0.000 1.078 35 I CB 1.849 39.398 38.000 -0.752 0.000 1.249 35 I HN 0.597 nan 8.210 nan 0.000 0.429 36 M N 5.214 124.836 119.600 0.037 0.000 2.433 36 M HA 0.728 5.208 4.480 -0.001 0.000 0.290 36 M C -0.981 175.609 176.300 0.484 0.000 1.173 36 M CA -0.529 54.912 55.300 0.236 0.000 0.905 36 M CB 2.986 35.669 32.600 0.138 0.000 1.692 36 M HN 0.601 nan 8.290 nan 0.000 0.462 37 A N 2.315 125.371 122.820 0.393 0.000 2.486 37 A HA 0.970 5.290 4.320 -0.001 0.000 0.300 37 A C -1.363 176.278 177.584 0.096 0.000 1.048 37 A CA -0.659 51.532 52.037 0.257 0.000 0.696 37 A CB 1.890 21.019 19.000 0.216 0.000 1.278 37 A HN 0.776 nan 8.150 nan 0.000 0.405 38 R N 0.399 120.898 120.500 -0.001 0.000 2.836 38 R HA 0.679 5.018 4.340 -0.001 0.000 0.269 38 R C -1.614 174.669 176.300 -0.030 0.000 1.010 38 R CA -0.543 55.503 56.100 -0.090 0.000 0.930 38 R CB 1.698 31.773 30.300 -0.375 0.000 1.218 38 R HN 0.798 nan 8.270 nan 0.000 0.473 39 D N -0.021 120.415 120.400 0.060 0.000 2.252 39 D HA 0.452 5.092 4.640 -0.001 0.000 0.245 39 D C 0.316 176.717 176.300 0.168 0.000 1.009 39 D CA -0.368 53.674 54.000 0.070 0.000 0.870 39 D CB 2.130 43.024 40.800 0.158 0.000 1.251 39 D HN 0.479 nan 8.370 nan 0.000 0.460 40 A N 1.799 124.667 122.820 0.081 0.000 1.972 40 A HA -0.098 4.222 4.320 -0.001 0.000 0.219 40 A C 1.891 179.504 177.584 0.049 0.000 1.169 40 A CA 1.468 53.532 52.037 0.045 0.000 0.635 40 A CB -0.337 18.668 19.000 0.007 0.000 0.810 40 A HN 0.509 nan 8.150 nan 0.000 0.446 41 S N -1.521 114.230 115.700 0.085 0.000 2.555 41 S HA 0.282 4.751 4.470 -0.001 0.000 0.230 41 S C 1.571 176.222 174.600 0.084 0.000 0.978 41 S CA 0.969 59.213 58.200 0.073 0.000 0.934 41 S CB -0.146 63.104 63.200 0.084 0.000 0.766 41 S HN 1.629 nan 8.310 nan 0.000 0.533 42 G N 2.560 111.441 108.800 0.135 0.000 2.176 42 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.253 42 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.253 42 G C 0.136 175.120 174.900 0.141 0.000 0.979 42 G CA 0.223 45.425 45.100 0.170 0.000 0.641 42 G HN 0.685 nan 8.290 nan 0.000 0.530 43 N N -0.466 118.304 118.700 0.117 0.000 2.610 43 N HA 0.551 5.291 4.740 -0.001 0.000 0.309 43 N C -0.418 175.153 175.510 0.102 0.000 1.536 43 N CA -0.487 52.618 53.050 0.091 0.000 0.954 43 N CB 0.818 39.344 38.487 0.066 0.000 1.310 43 N HN 0.575 nan 8.380 nan 0.000 0.502 44 L N 0.195 121.483 121.223 0.109 0.000 2.406 44 L HA 0.596 4.936 4.340 -0.001 0.000 0.270 44 L C -1.235 175.675 176.870 0.067 0.000 0.982 44 L CA -0.273 54.633 54.840 0.110 0.000 0.843 44 L CB 1.825 43.968 42.059 0.139 0.000 1.225 44 L HN 0.121 nan 8.230 nan 0.000 0.412 45 N N 3.472 122.220 118.700 0.080 0.000 2.757 45 N HA 0.173 4.912 4.740 -0.001 0.000 0.296 45 N C -1.796 173.766 175.510 0.085 0.000 1.874 45 N CA -0.281 52.794 53.050 0.042 0.000 0.885 45 N CB 0.128 38.626 38.487 0.018 0.000 1.242 45 N HN 0.540 nan 8.380 nan 0.000 0.488 46 Y N 1.320 121.622 120.300 0.004 0.000 2.425 46 Y HA 0.458 5.008 4.550 -0.001 0.000 0.347 46 Y C -0.247 175.663 175.900 0.017 0.000 0.976 46 Y CA -0.134 57.983 58.100 0.028 0.000 1.190 46 Y CB 0.810 39.317 38.460 0.077 0.000 1.136 46 Y HN 0.126 nan 8.280 nan 0.000 0.517 47 T N 7.752 122.056 114.554 -0.417 0.000 3.170 47 T HA 0.550 4.900 4.350 -0.001 0.000 0.315 47 T C -1.485 172.904 174.700 -0.518 0.000 0.967 47 T CA -0.894 60.979 62.100 -0.378 0.000 1.024 47 T CB 0.052 68.801 68.868 -0.198 0.000 1.018 47 T HN 0.597 nan 8.240 nan 0.000 0.449 48 R N 3.125 123.266 120.500 -0.598 0.000 2.670 48 R HA 0.687 5.027 4.340 -0.001 0.000 0.289 48 R C -0.876 175.002 176.300 -0.703 0.000 0.965 48 R CA -0.657 55.040 56.100 -0.672 0.000 0.899 48 R CB 0.926 30.787 30.300 -0.732 0.000 1.173 48 R HN 0.651 nan 8.270 nan 0.000 0.456 49 C N 2.412 121.256 119.300 -0.759 0.000 2.456 49 C HA 0.751 5.210 4.460 -0.001 0.000 0.325 49 C C -0.601 173.920 174.990 -0.781 0.000 1.217 49 C CA -0.673 57.989 59.018 -0.594 0.000 1.687 49 C CB 0.034 27.579 27.740 -0.325 0.000 2.270 49 C HN 0.682 nan 8.230 nan 0.000 0.499 50 F N 0.924 120.831 119.950 -0.072 0.000 2.576 50 F HA 0.729 5.255 4.527 -0.001 0.000 0.313 50 F C 0.883 176.695 175.800 0.020 0.000 1.078 50 F CA 0.615 58.615 58.000 0.000 0.000 0.921 50 F CB 1.232 40.280 39.000 0.080 0.000 1.232 50 F HN 1.023 nan 8.300 nan 0.000 0.459 51 G N 1.009 109.940 108.800 0.220 0.000 2.564 51 G HA2 0.147 4.106 3.960 -0.001 0.000 0.273 51 G HA3 0.147 4.106 3.960 -0.001 0.000 0.273 51 G C -0.658 174.299 174.900 0.095 0.000 1.242 51 G CA -0.150 45.040 45.100 0.149 0.000 0.951 51 G HN 1.374 nan 8.290 nan 0.000 0.564 52 A N -0.664 122.213 122.820 0.096 0.000 2.346 52 A HA 0.820 5.139 4.320 -0.001 0.000 0.313 52 A C 1.190 178.825 177.584 0.085 0.000 1.140 52 A CA 0.624 52.707 52.037 0.077 0.000 0.826 52 A CB 1.242 20.289 19.000 0.078 0.000 1.332 52 A HN 1.580 nan 8.150 nan 0.000 0.457 53 R N -0.409 120.137 120.500 0.077 0.000 2.359 53 R HA 0.176 4.515 4.340 -0.001 0.000 0.231 53 R C -0.036 176.331 176.300 0.111 0.000 0.913 53 R CA 0.923 57.076 56.100 0.089 0.000 1.075 53 R CB -0.311 30.030 30.300 0.068 0.000 1.087 53 R HN 0.798 nan 8.270 nan 0.000 0.515 54 T N -3.806 110.816 114.554 0.114 0.000 2.739 54 T HA 0.239 4.589 4.350 -0.001 0.000 0.303 54 T C 0.345 175.126 174.700 0.135 0.000 1.389 54 T CA -0.357 61.829 62.100 0.142 0.000 1.001 54 T CB 1.559 70.525 68.868 0.163 0.000 1.436 54 T HN 0.034 nan 8.240 nan 0.000 0.500 55 V N -1.768 118.247 119.914 0.167 0.000 3.578 55 V HA 0.530 4.649 4.120 -0.001 0.000 0.290 55 V C 0.616 176.787 176.094 0.129 0.000 1.376 55 V CA -0.043 62.341 62.300 0.140 0.000 1.083 55 V CB -0.668 31.241 31.823 0.143 0.000 0.911 55 V HN 0.928 nan 8.190 nan 0.000 0.433 56 R N 1.858 122.442 120.500 0.141 0.000 2.294 56 R HA 0.518 4.857 4.340 -0.001 0.000 0.319 56 R C 0.006 176.333 176.300 0.045 0.000 0.984 56 R CA -0.541 55.601 56.100 0.071 0.000 0.861 56 R CB 0.881 31.200 30.300 0.032 0.000 1.104 56 R HN 0.448 nan 8.270 nan 0.000 0.451 57 R N 2.828 123.341 120.500 0.022 0.000 2.490 57 R HA 0.067 4.406 4.340 -0.001 0.000 0.280 57 R C -0.000 176.305 176.300 0.008 0.000 1.077 57 R CA -0.514 55.597 56.100 0.018 0.000 1.065 57 R CB 0.517 30.825 30.300 0.013 0.000 1.003 57 R HN 0.745 nan 8.270 nan 0.000 0.470 58 D N 1.848 122.255 120.400 0.012 0.000 2.414 58 D HA -0.101 4.539 4.640 -0.001 0.000 0.259 58 D C 0.935 177.235 176.300 0.001 0.000 1.269 58 D CA -0.355 53.649 54.000 0.007 0.000 1.028 58 D CB 0.387 41.194 40.800 0.012 0.000 1.093 58 D HN 0.619 nan 8.370 nan 0.000 0.545 59 E N 0.020 120.220 120.200 -0.000 0.000 2.333 59 E HA -0.234 4.115 4.350 -0.001 0.000 0.198 59 E C 0.423 177.023 176.600 -0.000 0.000 1.007 59 E CA 0.956 57.355 56.400 -0.003 0.000 0.845 59 E CB -0.789 28.910 29.700 -0.003 0.000 0.766 59 E HN 0.545 nan 8.360 nan 0.000 0.507 60 N N 1.416 120.117 118.700 0.002 0.000 2.398 60 N HA 0.009 4.748 4.740 -0.001 0.000 0.188 60 N C -0.031 175.482 175.510 0.005 0.000 1.122 60 N CA 0.240 53.292 53.050 0.003 0.000 0.866 60 N CB 0.031 38.521 38.487 0.004 0.000 0.970 60 N HN 0.208 nan 8.380 nan 0.000 0.462 61 N N 0.516 119.219 118.700 0.005 0.000 2.741 61 N HA -0.176 4.563 4.740 -0.001 0.000 0.250 61 N C -1.167 174.350 175.510 0.012 0.000 1.115 61 N CA 0.416 53.470 53.050 0.007 0.000 0.724 61 N CB -0.343 38.147 38.487 0.005 0.000 1.090 61 N HN 0.316 nan 8.380 nan 0.000 0.558 62 Q N 0.421 120.229 119.800 0.014 0.000 2.351 62 Q HA 0.445 4.784 4.340 -0.001 0.000 0.273 62 Q C 0.025 176.040 176.000 0.025 0.000 1.077 62 Q CA -0.539 55.275 55.803 0.018 0.000 0.843 62 Q CB 1.546 30.293 28.738 0.015 0.000 1.367 62 Q HN 0.252 nan 8.270 nan 0.000 0.449 63 L N 3.764 125.006 121.223 0.031 0.000 2.268 63 L HA 0.289 4.629 4.340 -0.001 0.000 0.289 63 L C -1.938 174.955 176.870 0.037 0.000 1.064 63 L CA -1.710 53.155 54.840 0.041 0.000 0.824 63 L CB 0.541 42.630 42.059 0.050 0.000 1.202 63 L HN 0.204 nan 8.230 nan 0.000 0.433 64 P HA 0.156 nan 4.420 nan 0.000 0.271 64 P C -2.589 174.729 177.300 0.030 0.000 1.216 64 P CA -1.267 61.850 63.100 0.029 0.000 0.771 64 P CB 0.131 31.849 31.700 0.030 0.000 0.864 65 P HA 0.193 nan 4.420 nan 0.000 0.278 65 P C 0.053 177.354 177.300 0.001 0.000 1.238 65 P CA -0.321 62.785 63.100 0.010 0.000 0.794 65 P CB 0.974 32.669 31.700 -0.009 0.000 0.955 66 L N 3.109 124.335 121.223 0.005 0.000 2.453 66 L HA 0.078 4.417 4.340 -0.001 0.000 0.272 66 L C 0.993 177.823 176.870 -0.066 0.000 1.182 66 L CA 0.478 55.307 54.840 -0.019 0.000 0.858 66 L CB 0.150 42.208 42.059 -0.002 0.000 1.120 66 L HN 0.506 nan 8.230 nan 0.000 0.474 67 Q N 2.018 121.765 119.800 -0.089 0.000 2.605 67 Q HA 0.272 4.612 4.340 -0.001 0.000 0.296 67 Q C 0.640 176.550 176.000 -0.150 0.000 1.056 67 Q CA -0.781 54.952 55.803 -0.118 0.000 0.778 67 Q CB 1.642 30.325 28.738 -0.092 0.000 1.497 67 Q HN 0.451 nan 8.270 nan 0.000 0.443 68 V N -2.088 117.734 119.914 -0.153 0.000 2.594 68 V HA -0.225 3.895 4.120 -0.001 0.000 0.253 68 V C 1.322 177.329 176.094 -0.144 0.000 1.069 68 V CA 2.220 64.422 62.300 -0.163 0.000 1.082 68 V CB -0.933 30.811 31.823 -0.132 0.000 0.680 68 V HN 0.929 nan 8.190 nan 0.000 0.469 69 D N -0.444 119.892 120.400 -0.107 0.000 2.348 69 D HA -0.037 4.602 4.640 -0.001 0.000 0.211 69 D C 0.767 177.024 176.300 -0.072 0.000 0.998 69 D CA 0.380 54.334 54.000 -0.077 0.000 0.873 69 D CB -0.468 40.300 40.800 -0.053 0.000 0.925 69 D HN 0.458 nan 8.370 nan 0.000 0.524 70 T N 3.946 118.446 114.554 -0.091 0.000 2.758 70 T HA 0.107 4.456 4.350 -0.001 0.000 0.281 70 T C -2.435 172.239 174.700 -0.043 0.000 0.963 70 T CA -0.643 61.421 62.100 -0.060 0.000 1.201 70 T CB 0.830 69.660 68.868 -0.064 0.000 0.906 70 T HN 0.075 nan 8.240 nan 0.000 0.528 71 P HA 0.175 nan 4.420 nan 0.000 0.261 71 P C -0.664 176.755 177.300 0.199 0.000 1.203 71 P CA -0.215 62.943 63.100 0.096 0.000 0.767 71 P CB 0.069 31.816 31.700 0.079 0.000 0.785 72 C N 4.220 123.659 119.300 0.231 0.000 2.507 72 C HA 0.443 4.902 4.460 -0.001 0.000 0.319 72 C C 0.710 175.829 174.990 0.216 0.000 1.208 72 C CA -0.747 58.449 59.018 0.297 0.000 1.619 72 C CB 1.456 29.394 27.740 0.331 0.000 2.230 72 C HN 0.540 nan 8.230 nan 0.000 0.492 73 R N 2.365 122.874 120.500 0.015 0.000 2.399 73 R HA 0.173 4.512 4.340 -0.001 0.000 0.324 73 R C 0.456 176.629 176.300 -0.212 0.000 1.030 73 R CA 0.051 55.840 56.100 -0.517 0.000 0.984 73 R CB 0.132 30.209 30.300 -0.372 0.000 0.961 73 R HN 0.820 nan 8.270 nan 0.000 0.433 74 L N 4.696 125.771 121.223 -0.246 0.000 2.418 74 L HA 0.058 4.397 4.340 -0.001 0.000 0.218 74 L C 1.829 178.631 176.870 -0.113 0.000 1.125 74 L CA 0.624 55.370 54.840 -0.157 0.000 0.835 74 L CB -0.766 41.219 42.059 -0.123 0.000 0.953 74 L HN 1.005 nan 8.230 nan 0.000 0.454 75 A N 0.653 123.398 122.820 -0.125 0.000 5.328 75 A HA -0.466 3.853 4.320 -0.001 0.000 0.346 75 A C 1.863 179.477 177.584 0.050 0.000 1.675 75 A CA 2.242 54.257 52.037 -0.036 0.000 0.717 75 A CB -1.767 17.221 19.000 -0.021 0.000 1.467 75 A HN 0.316 nan 8.150 nan 0.000 0.409 76 S N -0.251 115.509 115.700 0.100 0.000 2.561 76 S HA 0.269 4.739 4.470 -0.001 0.000 0.225 76 S C 1.746 176.535 174.600 0.316 0.000 0.977 76 S CA 1.265 59.603 58.200 0.229 0.000 0.926 76 S CB -0.856 62.525 63.200 0.302 0.000 0.769 76 S HN 1.808 nan 8.310 nan 0.000 0.533 77 A N 0.491 123.447 122.820 0.225 0.000 2.178 77 A HA -0.013 4.306 4.320 -0.001 0.000 0.218 77 A C 2.080 179.857 177.584 0.322 0.000 1.157 77 A CA 1.716 53.938 52.037 0.307 0.000 0.689 77 A CB -1.039 17.963 19.000 0.005 0.000 0.787 77 A HN 0.557 nan 8.150 nan 0.000 0.465 78 T N 0.160 114.849 114.554 0.225 0.000 2.915 78 T HA -0.110 4.239 4.350 -0.001 0.000 0.269 78 T C 1.783 176.628 174.700 0.242 0.000 1.071 78 T CA 1.425 63.651 62.100 0.210 0.000 1.132 78 T CB -0.152 68.808 68.868 0.153 0.000 0.878 78 T HN 0.575 nan 8.240 nan 0.000 0.479 79 K N 0.706 121.272 120.400 0.276 0.000 2.113 79 K HA -0.101 4.218 4.320 -0.001 0.000 0.208 79 K C 2.161 178.884 176.600 0.204 0.000 1.047 79 K CA 0.966 57.401 56.287 0.246 0.000 0.928 79 K CB -0.447 32.215 32.500 0.270 0.000 0.716 79 K HN 0.202 nan 8.250 nan 0.000 0.446 80 L N 1.648 123.010 121.223 0.231 0.000 2.042 80 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 80 L C 1.870 178.751 176.870 0.018 0.000 1.076 80 L CA 1.555 56.446 54.840 0.085 0.000 0.749 80 L CB -0.427 41.560 42.059 -0.119 0.000 0.893 80 L HN 0.118 nan 8.230 nan 0.000 0.432 81 L N -1.337 119.925 121.223 0.065 0.000 2.027 81 L HA -0.181 4.158 4.340 -0.001 0.000 0.206 81 L C 2.289 179.220 176.870 0.102 0.000 1.074 81 L CA 1.738 56.612 54.840 0.058 0.000 0.745 81 L CB -1.304 40.810 42.059 0.093 0.000 0.898 81 L HN 0.232 nan 8.230 nan 0.000 0.433 82 T N -1.330 113.307 114.554 0.139 0.000 2.915 82 T HA -0.138 4.212 4.350 -0.001 0.000 0.269 82 T C 1.909 176.655 174.700 0.076 0.000 1.071 82 T CA 1.622 63.800 62.100 0.129 0.000 1.132 82 T CB -0.262 68.699 68.868 0.154 0.000 0.878 82 T HN 0.339 nan 8.240 nan 0.000 0.479 83 T N 2.606 117.202 114.554 0.069 0.000 2.708 83 T HA -0.043 4.307 4.350 -0.001 0.000 0.266 83 T C 1.922 176.642 174.700 0.033 0.000 1.037 83 T CA 0.753 62.879 62.100 0.044 0.000 1.146 83 T CB -0.262 68.632 68.868 0.045 0.000 0.865 83 T HN 0.205 nan 8.240 nan 0.000 0.435 84 I N 1.355 121.943 120.570 0.030 0.000 2.163 84 I HA -0.130 4.040 4.170 -0.001 0.000 0.243 84 I C 2.416 178.581 176.117 0.080 0.000 1.085 84 I CA 1.510 62.832 61.300 0.036 0.000 1.347 84 I CB -1.210 36.801 38.000 0.018 0.000 1.044 84 I HN 0.330 nan 8.210 nan 0.000 0.408 85 M N 0.297 119.961 119.600 0.108 0.000 2.108 85 M HA -0.211 4.269 4.480 -0.001 0.000 0.261 85 M C 2.428 178.733 176.300 0.008 0.000 1.066 85 M CA 2.152 57.530 55.300 0.130 0.000 1.107 85 M CB -0.477 32.157 32.600 0.057 0.000 1.356 85 M HN 0.281 nan 8.290 nan 0.000 0.406 86 A N 0.481 123.298 122.820 -0.005 0.000 1.877 86 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 86 A C 2.073 179.661 177.584 0.007 0.000 1.186 86 A CA 1.417 53.443 52.037 -0.019 0.000 0.620 86 A CB -0.952 18.044 19.000 -0.007 0.000 0.822 86 A HN 0.467 nan 8.150 nan 0.000 0.443 87 L N -0.808 120.429 121.223 0.025 0.000 2.201 87 L HA -0.222 4.118 4.340 -0.001 0.000 0.212 87 L C 2.810 179.708 176.870 0.046 0.000 1.105 87 L CA 1.190 56.048 54.840 0.030 0.000 0.775 87 L CB -0.563 41.514 42.059 0.029 0.000 0.913 87 L HN 0.504 nan 8.230 nan 0.000 0.440 88 Q N -0.849 118.996 119.800 0.075 0.000 2.124 88 Q HA -0.211 4.128 4.340 -0.001 0.000 0.202 88 Q C 2.472 178.535 176.000 0.104 0.000 0.977 88 Q CA 1.751 57.619 55.803 0.108 0.000 0.850 88 Q CB -0.215 28.640 28.738 0.196 0.000 0.901 88 Q HN 0.587 nan 8.270 nan 0.000 0.429 89 C N 0.261 119.609 119.300 0.080 0.000 2.435 89 C HA -0.050 4.410 4.460 -0.001 0.000 0.279 89 C C 2.564 177.573 174.990 0.031 0.000 1.321 89 C CA 0.297 59.345 59.018 0.050 0.000 1.752 89 C CB -0.700 27.036 27.740 -0.007 0.000 1.959 89 C HN 0.574 nan 8.230 nan 0.000 0.500 90 M N 1.187 120.802 119.600 0.024 0.000 2.156 90 M HA -0.095 4.385 4.480 -0.001 0.000 0.264 90 M C 2.107 178.420 176.300 0.022 0.000 1.067 90 M CA 1.696 57.006 55.300 0.017 0.000 1.131 90 M CB -0.801 31.806 32.600 0.011 0.000 1.368 90 M HN 0.434 nan 8.290 nan 0.000 0.416 91 E N 0.018 120.235 120.200 0.030 0.000 2.118 91 E HA -0.219 4.131 4.350 -0.001 0.000 0.195 91 E C 1.748 178.364 176.600 0.028 0.000 0.992 91 E CA 1.249 57.666 56.400 0.029 0.000 0.804 91 E CB -0.110 29.610 29.700 0.034 0.000 0.741 91 E HN 0.554 nan 8.360 nan 0.000 0.458 92 R N -0.588 119.933 120.500 0.036 0.000 2.313 92 R HA 0.074 4.413 4.340 -0.001 0.000 0.199 92 R C 1.033 177.349 176.300 0.026 0.000 0.958 92 R CA 0.455 56.576 56.100 0.034 0.000 1.047 92 R CB 0.423 30.753 30.300 0.051 0.000 0.955 92 R HN 0.219 nan 8.270 nan 0.000 0.481 93 G N 1.130 109.943 108.800 0.021 0.000 2.160 93 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.251 93 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.251 93 G C 0.592 175.499 174.900 0.013 0.000 1.008 93 G CA 0.066 45.174 45.100 0.014 0.000 0.724 93 G HN 0.306 nan 8.290 nan 0.000 0.514 94 L N -1.018 120.215 121.223 0.016 0.000 2.270 94 L HA 0.263 4.603 4.340 -0.001 0.000 0.210 94 L C 1.314 178.186 176.870 0.003 0.000 1.104 94 L CA 1.295 56.142 54.840 0.012 0.000 0.804 94 L CB -0.149 41.920 42.059 0.018 0.000 0.937 94 L HN 0.446 nan 8.230 nan 0.000 0.450 95 V N -5.463 114.452 119.914 0.002 0.000 3.114 95 V HA 0.548 4.668 4.120 -0.001 0.000 0.308 95 V C -1.346 174.745 176.094 -0.005 0.000 1.168 95 V CA -1.106 61.191 62.300 -0.005 0.000 1.015 95 V CB 2.618 34.435 31.823 -0.010 0.000 1.050 95 V HN -0.190 nan 8.190 nan 0.000 0.433 96 D N 0.284 120.678 120.400 -0.010 0.000 2.269 96 D HA 0.539 5.178 4.640 -0.001 0.000 0.244 96 D C 0.806 177.094 176.300 -0.020 0.000 0.992 96 D CA -0.569 53.424 54.000 -0.012 0.000 0.894 96 D CB 2.442 43.235 40.800 -0.013 0.000 1.248 96 D HN 0.601 nan 8.370 nan 0.000 0.468 97 L N 0.857 122.066 121.223 -0.024 0.000 2.056 97 L HA -0.092 4.247 4.340 -0.001 0.000 0.207 97 L C 1.080 177.915 176.870 -0.059 0.000 1.078 97 L CA 1.078 55.895 54.840 -0.038 0.000 0.749 97 L CB 0.060 42.098 42.059 -0.036 0.000 0.901 97 L HN 0.375 nan 8.230 nan 0.000 0.433 98 D N -0.614 119.755 120.400 -0.051 0.000 2.388 98 D HA 0.019 4.659 4.640 -0.001 0.000 0.221 98 D C 0.261 176.541 176.300 -0.033 0.000 1.133 98 D CA 0.102 54.068 54.000 -0.057 0.000 0.831 98 D CB 0.359 41.128 40.800 -0.053 0.000 0.962 98 D HN 0.347 nan 8.370 nan 0.000 0.502 99 E N 1.305 121.488 120.200 -0.028 0.000 2.259 99 E HA 0.095 4.445 4.350 -0.001 0.000 0.281 99 E C -0.281 176.305 176.600 -0.023 0.000 1.037 99 E CA -0.317 56.070 56.400 -0.022 0.000 0.854 99 E CB 0.810 30.498 29.700 -0.019 0.000 1.051 99 E HN -0.156 nan 8.360 nan 0.000 0.409 100 T N 3.033 117.573 114.554 -0.022 0.000 2.939 100 T HA -0.102 4.248 4.350 -0.001 0.000 0.312 100 T C 1.046 175.722 174.700 -0.041 0.000 1.064 100 T CA -0.192 61.890 62.100 -0.029 0.000 1.136 100 T CB 1.106 69.953 68.868 -0.036 0.000 1.035 100 T HN 0.454 nan 8.240 nan 0.000 0.538 101 V N 2.082 121.960 119.914 -0.059 0.000 3.041 101 V HA -0.079 4.041 4.120 -0.001 0.000 0.260 101 V C 2.001 178.046 176.094 -0.082 0.000 1.105 101 V CA 1.654 63.909 62.300 -0.075 0.000 1.125 101 V CB -0.536 31.216 31.823 -0.118 0.000 0.730 101 V HN 0.985 nan 8.190 nan 0.000 0.479 102 D N -0.227 120.123 120.400 -0.084 0.000 2.309 102 D HA -0.248 4.392 4.640 -0.001 0.000 0.212 102 D C 2.037 178.307 176.300 -0.051 0.000 0.968 102 D CA 0.987 54.939 54.000 -0.080 0.000 0.882 102 D CB -0.504 40.248 40.800 -0.079 0.000 0.918 102 D HN 0.445 nan 8.370 nan 0.000 0.503 103 R N -0.212 120.264 120.500 -0.039 0.000 2.061 103 R HA -0.058 4.281 4.340 -0.001 0.000 0.230 103 R C 1.682 177.973 176.300 -0.015 0.000 1.140 103 R CA 0.911 56.996 56.100 -0.024 0.000 0.940 103 R CB -0.033 30.255 30.300 -0.020 0.000 0.839 103 R HN 0.143 nan 8.270 nan 0.000 0.429 104 L N 0.268 121.484 121.223 -0.012 0.000 2.307 104 L HA 0.119 4.458 4.340 -0.001 0.000 0.211 104 L C 1.069 177.953 176.870 0.023 0.000 1.099 104 L CA 1.006 55.849 54.840 0.005 0.000 0.816 104 L CB -0.187 41.876 42.059 0.008 0.000 0.952 104 L HN 0.211 nan 8.230 nan 0.000 0.455 105 L N 1.657 122.877 121.223 -0.004 0.000 2.892 105 L HA 0.199 4.538 4.340 -0.001 0.000 0.251 105 L C -1.277 175.547 176.870 -0.077 0.000 1.339 105 L CA -0.737 54.099 54.840 -0.006 0.000 0.900 105 L CB 0.684 42.700 42.059 -0.071 0.000 1.246 105 L HN -0.048 nan 8.230 nan 0.000 0.524 106 P HA -0.167 nan 4.420 nan 0.000 0.220 106 P C 0.709 177.971 177.300 -0.062 0.000 1.148 106 P CA 1.203 64.269 63.100 -0.056 0.000 0.803 106 P CB 0.213 31.896 31.700 -0.027 0.000 0.782 107 D N 0.246 120.641 120.400 -0.008 0.000 2.117 107 D HA -0.155 4.484 4.640 -0.001 0.000 0.198 107 D C 2.050 178.309 176.300 -0.068 0.000 0.982 107 D CA 0.695 54.715 54.000 0.033 0.000 0.828 107 D CB -1.277 39.633 40.800 0.183 0.000 0.967 107 D HN 0.100 nan 8.370 nan 0.000 0.464 108 L N 0.853 121.874 121.223 -0.336 0.000 2.027 108 L HA -0.040 4.299 4.340 -0.001 0.000 0.206 108 L C 2.357 178.951 176.870 -0.459 0.000 1.074 108 L CA 1.692 56.050 54.840 -0.802 0.000 0.745 108 L CB -1.093 40.000 42.059 -1.610 0.000 0.898 108 L HN 0.071 nan 8.230 nan 0.000 0.433 109 S N -1.051 114.446 115.700 -0.337 0.000 2.442 109 S HA -0.091 4.378 4.470 -0.001 0.000 0.236 109 S C 1.951 176.441 174.600 -0.182 0.000 1.007 109 S CA 0.996 59.052 58.200 -0.239 0.000 0.965 109 S CB -0.323 62.771 63.200 -0.176 0.000 0.773 109 S HN 0.628 nan 8.310 nan 0.000 0.504 110 A N 1.130 123.854 122.820 -0.159 0.000 2.072 110 A HA 0.350 4.670 4.320 -0.001 0.000 0.216 110 A C 0.974 178.480 177.584 -0.131 0.000 1.156 110 A CA 0.148 52.110 52.037 -0.125 0.000 0.701 110 A CB -0.239 18.702 19.000 -0.098 0.000 0.816 110 A HN 0.475 nan 8.150 nan 0.000 0.458 111 M N 1.314 120.825 119.600 -0.148 0.000 2.250 111 M HA 0.132 4.612 4.480 -0.001 0.000 0.337 111 M C -2.244 173.967 176.300 -0.149 0.000 1.161 111 M CA -1.261 53.960 55.300 -0.132 0.000 1.088 111 M CB -0.513 32.004 32.600 -0.138 0.000 1.639 111 M HN 0.138 nan 8.290 nan 0.000 0.447 112 P HA 0.370 nan 4.420 nan 0.000 0.283 112 P C -1.001 176.187 177.300 -0.186 0.000 1.271 112 P CA -0.657 62.350 63.100 -0.155 0.000 0.841 112 P CB 1.528 33.143 31.700 -0.141 0.000 1.122 113 V N 2.345 122.145 119.914 -0.191 0.000 2.509 113 V HA 0.289 4.408 4.120 -0.001 0.000 0.284 113 V C -0.403 175.545 176.094 -0.244 0.000 1.047 113 V CA -0.878 61.293 62.300 -0.215 0.000 0.952 113 V CB 0.686 32.394 31.823 -0.191 0.000 0.988 113 V HN 0.387 nan 8.190 nan 0.000 0.469 114 L N 5.668 126.711 121.223 -0.299 0.000 2.278 114 L HA 0.430 4.770 4.340 -0.001 0.000 0.287 114 L C 0.966 177.671 176.870 -0.275 0.000 1.072 114 L CA 0.778 55.404 54.840 -0.356 0.000 0.819 114 L CB 0.868 42.641 42.059 -0.478 0.000 1.176 114 L HN 0.917 nan 8.230 nan 0.000 0.435 115 E N 3.148 123.195 120.200 -0.255 0.000 2.216 115 E HA 0.294 4.644 4.350 -0.001 0.000 0.192 115 E C 0.580 177.088 176.600 -0.153 0.000 0.973 115 E CA 0.629 56.923 56.400 -0.176 0.000 0.851 115 E CB 0.373 29.985 29.700 -0.146 0.000 0.804 115 E HN 0.934 nan 8.360 nan 0.000 0.477 116 G N -0.886 107.757 108.800 -0.263 0.000 2.441 116 G HA2 0.203 4.163 3.960 -0.001 0.000 0.222 116 G HA3 0.203 4.163 3.960 -0.001 0.000 0.222 116 G C -1.533 173.072 174.900 -0.493 0.000 1.254 116 G CA -0.754 44.227 45.100 -0.197 0.000 0.959 116 G HN 0.065 nan 8.290 nan 0.000 0.474 117 F N 0.549 120.529 119.950 0.050 0.000 2.626 117 F HA 0.558 5.084 4.527 -0.002 0.000 0.311 117 F C -0.373 175.452 175.800 0.043 0.000 1.088 117 F CA -0.646 57.390 58.000 0.060 0.000 0.949 117 F CB 2.148 41.196 39.000 0.080 0.000 1.322 117 F HN 0.365 nan 8.300 nan 0.000 0.461 118 D N 0.554 121.096 120.400 0.238 0.000 2.393 118 D HA 0.061 4.700 4.640 -0.001 0.000 0.246 118 D C 0.966 177.344 176.300 0.130 0.000 1.275 118 D CA 0.058 54.141 54.000 0.139 0.000 0.979 118 D CB 0.485 41.350 40.800 0.108 0.000 1.101 118 D HN 0.576 nan 8.370 nan 0.000 0.505 119 D N -0.327 120.123 120.400 0.084 0.000 2.178 119 D HA -0.155 4.485 4.640 -0.001 0.000 0.201 119 D C 1.459 177.795 176.300 0.060 0.000 0.980 119 D CA 0.990 55.028 54.000 0.063 0.000 0.842 119 D CB -0.416 40.411 40.800 0.044 0.000 0.948 119 D HN 0.303 nan 8.370 nan 0.000 0.472 120 A N 0.376 123.236 122.820 0.067 0.000 2.066 120 A HA 0.335 4.655 4.320 -0.001 0.000 0.218 120 A C 2.019 179.650 177.584 0.078 0.000 1.157 120 A CA 1.536 53.611 52.037 0.063 0.000 0.670 120 A CB -0.561 18.476 19.000 0.061 0.000 0.804 120 A HN 0.611 nan 8.150 nan 0.000 0.453 121 G N -0.912 107.961 108.800 0.122 0.000 2.134 121 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.209 121 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.209 121 G C -0.397 174.684 174.900 0.302 0.000 0.993 121 G CA -0.057 45.131 45.100 0.146 0.000 0.669 121 G HN 0.460 nan 8.290 nan 0.000 0.519 122 N N 0.958 119.832 118.700 0.290 0.000 2.472 122 N HA 0.544 5.284 4.740 -0.001 0.000 0.277 122 N C 0.553 176.248 175.510 0.309 0.000 1.081 122 N CA 0.555 53.774 53.050 0.282 0.000 0.973 122 N CB 1.547 40.120 38.487 0.143 0.000 1.105 122 N HN 0.686 nan 8.380 nan 0.000 0.470 123 A N 2.983 125.965 122.820 0.271 0.000 2.492 123 A HA 0.124 4.444 4.320 -0.001 0.000 0.254 123 A C 0.455 177.932 177.584 -0.180 0.000 1.091 123 A CA -0.174 51.764 52.037 -0.164 0.000 0.768 123 A CB 0.015 19.073 19.000 0.097 0.000 1.028 123 A HN 0.551 nan 8.150 nan 0.000 0.498 124 R N 2.459 122.781 120.500 -0.297 0.000 2.235 124 R HA 0.324 4.663 4.340 -0.001 0.000 0.338 124 R C -1.082 175.085 176.300 -0.222 0.000 1.087 124 R CA -0.544 55.440 56.100 -0.193 0.000 0.948 124 R CB 0.342 30.549 30.300 -0.155 0.000 1.099 124 R HN 0.522 nan 8.270 nan 0.000 0.483 125 L N 2.388 123.506 121.223 -0.176 0.000 2.399 125 L HA 0.495 4.835 4.340 -0.001 0.000 0.266 125 L C 0.424 177.210 176.870 -0.140 0.000 1.114 125 L CA -0.033 54.700 54.840 -0.179 0.000 0.804 125 L CB 0.799 42.768 42.059 -0.150 0.000 1.146 125 L HN 0.490 nan 8.230 nan 0.000 0.451 126 R N 0.662 121.076 120.500 -0.143 0.000 2.680 126 R HA 0.303 4.643 4.340 -0.001 0.000 0.269 126 R C -1.069 175.159 176.300 -0.120 0.000 1.026 126 R CA -0.740 55.288 56.100 -0.120 0.000 0.889 126 R CB 1.642 31.870 30.300 -0.120 0.000 1.241 126 R HN 0.735 nan 8.270 nan 0.000 0.463 127 E N 2.534 122.673 120.200 -0.102 0.000 2.360 127 E HA 0.041 4.390 4.350 -0.001 0.000 0.269 127 E C -0.502 176.031 176.600 -0.112 0.000 1.022 127 E CA -0.258 56.081 56.400 -0.103 0.000 0.887 127 E CB 0.848 30.497 29.700 -0.086 0.000 0.990 127 E HN 0.314 nan 8.360 nan 0.000 0.426 128 R N 3.498 123.923 120.500 -0.125 0.000 2.623 128 R HA 0.057 4.396 4.340 -0.001 0.000 0.271 128 R C -0.452 175.778 176.300 -0.118 0.000 1.043 128 R CA 0.129 56.147 56.100 -0.137 0.000 1.083 128 R CB 0.484 30.689 30.300 -0.159 0.000 0.974 128 R HN 0.520 nan 8.270 nan 0.000 0.436 129 R N 2.771 123.202 120.500 -0.116 0.000 2.255 129 R HA 0.387 4.727 4.340 -0.001 0.000 0.326 129 R C -0.059 176.179 176.300 -0.104 0.000 0.986 129 R CA -0.041 56.001 56.100 -0.097 0.000 0.847 129 R CB 1.731 31.980 30.300 -0.084 0.000 1.111 129 R HN 0.977 nan 8.270 nan 0.000 0.452 130 G N 2.378 111.125 108.800 -0.088 0.000 2.814 130 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.677 130 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.677 130 G C -0.987 173.849 174.900 -0.107 0.000 1.429 130 G CA -0.875 44.173 45.100 -0.086 0.000 0.868 130 G HN 0.370 nan 8.290 nan 0.000 0.553 131 K N -0.321 120.027 120.400 -0.087 0.000 2.156 131 K HA 0.611 4.930 4.320 -0.001 0.000 0.254 131 K C 0.752 177.290 176.600 -0.103 0.000 0.950 131 K CA -0.795 55.437 56.287 -0.092 0.000 0.849 131 K CB 1.711 34.178 32.500 -0.055 0.000 1.100 131 K HN 0.500 nan 8.250 nan 0.000 0.434 132 I N 1.664 122.156 120.570 -0.130 0.000 2.519 132 I HA 0.111 4.281 4.170 -0.001 0.000 0.287 132 I C 0.959 177.101 176.117 0.041 0.000 1.047 132 I CA -0.031 61.205 61.300 -0.106 0.000 1.381 132 I CB 1.214 39.093 38.000 -0.201 0.000 1.417 132 I HN 0.656 nan 8.210 nan 0.000 0.540 133 T N 2.796 117.492 114.554 0.236 0.000 2.907 133 T HA 0.283 4.632 4.350 -0.001 0.000 0.290 133 T C 0.675 175.382 174.700 0.011 0.000 1.066 133 T CA -0.867 61.280 62.100 0.079 0.000 1.012 133 T CB 1.620 70.492 68.868 0.007 0.000 1.184 133 T HN 0.456 nan 8.240 nan 0.000 0.522 134 L N 0.350 121.553 121.223 -0.033 0.000 2.191 134 L HA 0.021 4.361 4.340 -0.001 0.000 0.212 134 L C 2.529 179.366 176.870 -0.056 0.000 1.103 134 L CA 1.605 56.422 54.840 -0.039 0.000 0.769 134 L CB -0.705 41.335 42.059 -0.032 0.000 0.908 134 L HN 0.865 nan 8.230 nan 0.000 0.438 135 R N -1.016 119.422 120.500 -0.104 0.000 2.075 135 R HA -0.194 4.145 4.340 -0.001 0.000 0.232 135 R C 2.139 178.358 176.300 -0.136 0.000 1.126 135 R CA 1.664 57.683 56.100 -0.135 0.000 0.963 135 R CB -0.264 29.914 30.300 -0.203 0.000 0.858 135 R HN 0.502 nan 8.270 nan 0.000 0.435 136 H N 0.129 119.162 119.070 -0.063 0.000 2.321 136 H HA -0.122 4.433 4.556 -0.001 0.000 0.300 136 H C 2.136 177.374 175.328 -0.150 0.000 1.087 136 H CA 1.905 57.896 56.048 -0.095 0.000 1.319 136 H CB -0.066 29.627 29.762 -0.115 0.000 1.379 136 H HN 0.128 nan 8.280 nan 0.000 0.501 137 L N 0.156 121.361 121.223 -0.030 0.000 1.990 137 L HA -0.230 4.110 4.340 -0.001 0.000 0.213 137 L C 2.146 178.884 176.870 -0.221 0.000 1.072 137 L CA 1.268 56.029 54.840 -0.131 0.000 0.755 137 L CB -0.497 41.515 42.059 -0.078 0.000 0.889 137 L HN 0.301 nan 8.230 nan 0.000 0.432 138 L N -0.575 120.577 121.223 -0.119 0.000 2.376 138 L HA -0.099 4.241 4.340 -0.001 0.000 0.219 138 L C 2.175 179.053 176.870 0.013 0.000 1.133 138 L CA 1.306 56.101 54.840 -0.075 0.000 0.816 138 L CB -0.676 41.384 42.059 0.002 0.000 0.933 138 L HN 0.464 nan 8.230 nan 0.000 0.449 139 T N -5.610 108.941 114.554 -0.005 0.000 3.092 139 T HA 0.058 4.407 4.350 -0.001 0.000 0.258 139 T C 0.536 175.152 174.700 -0.140 0.000 1.031 139 T CA -0.401 61.774 62.100 0.125 0.000 0.925 139 T CB -0.153 68.832 68.868 0.195 0.000 1.036 139 T HN 0.290 nan 8.240 nan 0.000 0.544 140 H N 0.838 119.724 119.070 -0.308 0.000 2.677 140 H HA -0.111 4.444 4.556 -0.001 0.000 0.321 140 H C -0.262 174.725 175.328 -0.569 0.000 1.171 140 H CA 1.203 56.895 56.048 -0.594 0.000 1.139 140 H CB -2.189 26.918 29.762 -1.092 0.000 1.515 140 H HN 0.490 nan 8.280 nan 0.000 0.423 141 T N -1.756 112.687 114.554 -0.183 0.000 3.337 141 T HA 0.060 4.409 4.350 -0.001 0.000 0.299 141 T C 1.558 176.181 174.700 -0.128 0.000 0.998 141 T CA 0.418 62.467 62.100 -0.085 0.000 0.948 141 T CB 0.363 69.299 68.868 0.113 0.000 1.170 141 T HN 0.523 nan 8.240 nan 0.000 0.508 142 S N 0.996 116.582 115.700 -0.190 0.000 2.406 142 S HA 0.285 4.755 4.470 -0.001 0.000 0.228 142 S C 2.076 176.496 174.600 -0.300 0.000 1.020 142 S CA 1.029 59.070 58.200 -0.264 0.000 0.965 142 S CB -0.215 62.842 63.200 -0.238 0.000 0.798 142 S HN 0.783 nan 8.310 nan 0.000 0.488 143 G N 0.253 108.892 108.800 -0.268 0.000 2.255 143 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.196 143 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.196 143 G C -0.196 174.546 174.900 -0.262 0.000 0.998 143 G CA -0.201 44.747 45.100 -0.254 0.000 0.656 143 G HN 0.854 nan 8.290 nan 0.000 0.490 144 L N 0.223 121.286 121.223 -0.265 0.000 2.360 144 L HA 0.966 5.305 4.340 -0.001 0.000 0.271 144 L C 0.139 176.838 176.870 -0.285 0.000 1.057 144 L CA -0.972 53.716 54.840 -0.253 0.000 0.803 144 L CB 1.665 43.604 42.059 -0.201 0.000 1.207 144 L HN 0.300 nan 8.230 nan 0.000 0.445 145 S N 0.064 115.608 115.700 -0.261 0.000 2.569 145 S HA 0.673 5.142 4.470 -0.001 0.000 0.280 145 S C -0.968 173.530 174.600 -0.170 0.000 1.111 145 S CA -0.534 57.530 58.200 -0.227 0.000 0.887 145 S CB 0.552 63.675 63.200 -0.129 0.000 1.095 145 S HN 0.424 nan 8.310 nan 0.000 0.476 146 Y N 2.368 122.653 120.300 -0.026 0.000 2.597 146 Y HA 0.050 4.600 4.550 -0.002 0.000 0.336 146 Y C 1.852 177.829 175.900 0.128 0.000 1.216 146 Y CA 0.152 58.298 58.100 0.077 0.000 1.463 146 Y CB 0.282 38.855 38.460 0.188 0.000 1.303 146 Y HN 0.440 nan 8.280 nan 0.000 0.576 147 V N 3.748 123.884 119.914 0.370 0.000 2.255 147 V HA -0.368 3.752 4.120 -0.001 0.000 0.247 147 V C 1.997 178.283 176.094 0.320 0.000 1.051 147 V CA 2.427 64.905 62.300 0.297 0.000 1.018 147 V CB -0.956 31.030 31.823 0.272 0.000 0.641 147 V HN 0.925 nan 8.190 nan 0.000 0.445 148 F N -0.553 119.503 119.950 0.176 0.000 2.546 148 F HA -0.011 4.515 4.527 -0.001 0.000 0.298 148 F C 1.798 177.702 175.800 0.174 0.000 1.120 148 F CA 1.181 59.270 58.000 0.148 0.000 1.456 148 F CB -0.534 38.530 39.000 0.106 0.000 1.088 148 F HN 0.065 nan 8.300 nan 0.000 0.572 149 L N -0.680 120.288 121.223 -0.425 0.000 2.249 149 L HA 0.087 4.426 4.340 -0.001 0.000 0.207 149 L C 0.376 177.234 176.870 -0.020 0.000 1.090 149 L CA 0.336 54.977 54.840 -0.332 0.000 0.802 149 L CB -0.452 41.474 42.059 -0.222 0.000 0.947 149 L HN 0.159 nan 8.230 nan 0.000 0.453 150 H N 0.047 119.115 119.070 -0.003 0.000 2.467 150 H HA 0.174 4.729 4.556 -0.001 0.000 0.326 150 H C -1.768 173.603 175.328 0.072 0.000 1.094 150 H CA -1.755 54.315 56.048 0.037 0.000 1.253 150 H CB 1.793 31.570 29.762 0.025 0.000 1.439 150 H HN -0.225 nan 8.280 nan 0.000 0.479 151 P HA -0.142 nan 4.420 nan 0.000 0.217 151 P C 1.234 178.665 177.300 0.218 0.000 1.150 151 P CA 1.057 64.204 63.100 0.078 0.000 0.832 151 P CB 0.381 32.081 31.700 0.000 0.000 0.787 152 L N -1.425 120.021 121.223 0.372 0.000 2.056 152 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 152 L C 2.422 179.541 176.870 0.415 0.000 1.078 152 L CA 1.286 56.392 54.840 0.443 0.000 0.749 152 L CB -0.993 41.284 42.059 0.363 0.000 0.901 152 L HN -0.054 nan 8.230 nan 0.000 0.433 153 L N -0.953 120.461 121.223 0.319 0.000 2.201 153 L HA -0.115 4.225 4.340 -0.001 0.000 0.212 153 L C 2.888 179.939 176.870 0.301 0.000 1.105 153 L CA 0.462 55.470 54.840 0.280 0.000 0.775 153 L CB -0.493 41.678 42.059 0.186 0.000 0.913 153 L HN 0.236 nan 8.230 nan 0.000 0.440 154 R N 0.438 121.090 120.500 0.253 0.000 2.082 154 R HA -0.221 4.119 4.340 -0.001 0.000 0.234 154 R C 2.107 178.508 176.300 0.167 0.000 1.136 154 R CA 1.789 58.004 56.100 0.191 0.000 0.935 154 R CB -0.567 29.819 30.300 0.143 0.000 0.842 154 R HN 0.429 nan 8.270 nan 0.000 0.430 155 E N -0.457 119.840 120.200 0.161 0.000 2.106 155 E HA -0.193 4.156 4.350 -0.001 0.000 0.192 155 E C 1.907 178.595 176.600 0.148 0.000 0.984 155 E CA 0.778 57.200 56.400 0.036 0.000 0.806 155 E CB -0.181 29.395 29.700 -0.205 0.000 0.750 155 E HN 0.348 nan 8.360 nan 0.000 0.458 156 Y N 0.380 120.858 120.300 0.296 0.000 2.181 156 Y HA -0.247 4.303 4.550 0.000 0.000 0.288 156 Y C 2.339 178.376 175.900 0.228 0.000 1.146 156 Y CA 1.972 60.323 58.100 0.418 0.000 1.164 156 Y CB -0.009 38.688 38.460 0.395 0.000 0.982 156 Y HN 0.146 nan 8.280 nan 0.000 0.515 157 M N -0.258 119.484 119.600 0.237 0.000 2.175 157 M HA -0.143 4.337 4.480 -0.001 0.000 0.264 157 M C 2.202 178.503 176.300 0.000 0.000 1.063 157 M CA 1.907 57.272 55.300 0.108 0.000 1.119 157 M CB -0.703 31.990 32.600 0.155 0.000 1.377 157 M HN 0.384 nan 8.290 nan 0.000 0.415 158 A N 0.460 123.284 122.820 0.005 0.000 1.933 158 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 158 A C 1.914 179.427 177.584 -0.119 0.000 1.175 158 A CA 1.463 53.474 52.037 -0.044 0.000 0.628 158 A CB -0.734 18.245 19.000 -0.035 0.000 0.814 158 A HN 0.690 nan 8.150 nan 0.000 0.444 159 Q N -1.636 118.056 119.800 -0.181 0.000 2.226 159 Q HA -0.014 4.325 4.340 -0.001 0.000 0.204 159 Q C 1.267 176.975 176.000 -0.486 0.000 0.975 159 Q CA 1.133 56.735 55.803 -0.334 0.000 0.866 159 Q CB -0.235 28.266 28.738 -0.395 0.000 0.915 159 Q HN 1.082 nan 8.270 nan 0.000 0.440 160 G N 0.372 108.921 108.800 -0.418 0.000 2.141 160 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.195 160 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.195 160 G C 0.286 175.003 174.900 -0.306 0.000 1.012 160 G CA 0.156 45.083 45.100 -0.289 0.000 0.696 160 G HN 0.375 nan 8.290 nan 0.000 0.508 161 H N -0.247 118.666 119.070 -0.261 0.000 2.535 161 H HA 0.212 4.768 4.556 -0.001 0.000 0.273 161 H C 2.602 177.892 175.328 -0.064 0.000 0.983 161 H CA 0.929 56.811 56.048 -0.277 0.000 1.238 161 H CB 0.162 29.444 29.762 -0.800 0.000 1.412 161 H HN 0.493 nan 8.280 nan 0.000 0.562 162 L N 0.357 121.625 121.223 0.075 0.000 2.478 162 L HA -0.071 4.269 4.340 -0.001 0.000 0.223 162 L C 2.007 178.936 176.870 0.098 0.000 1.140 162 L CA 0.496 55.421 54.840 0.142 0.000 0.842 162 L CB -0.139 42.005 42.059 0.143 0.000 0.953 162 L HN 0.171 nan 8.230 nan 0.000 0.452 163 Q N -0.539 119.293 119.800 0.053 0.000 2.369 163 Q HA -0.070 4.270 4.340 -0.001 0.000 0.206 163 Q C 1.918 177.943 176.000 0.042 0.000 0.963 163 Q CA 1.019 56.842 55.803 0.033 0.000 0.894 163 Q CB 0.044 28.782 28.738 -0.001 0.000 0.965 163 Q HN 0.382 nan 8.270 nan 0.000 0.475 164 S N 0.465 116.214 115.700 0.081 0.000 2.593 164 S HA 0.114 4.584 4.470 -0.001 0.000 0.217 164 S C 1.747 176.425 174.600 0.129 0.000 0.966 164 S CA 0.373 58.621 58.200 0.080 0.000 0.914 164 S CB 0.224 63.520 63.200 0.160 0.000 0.776 164 S HN 0.411 nan 8.310 nan 0.000 0.523 165 A N 2.098 125.009 122.820 0.152 0.000 1.969 165 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 165 A C 1.961 179.617 177.584 0.120 0.000 1.169 165 A CA 1.082 53.229 52.037 0.183 0.000 0.635 165 A CB -0.347 18.740 19.000 0.144 0.000 0.810 165 A HN 0.512 nan 8.150 nan 0.000 0.445 166 E N 0.012 120.242 120.200 0.050 0.000 2.110 166 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 166 E C 1.920 178.492 176.600 -0.047 0.000 0.988 166 E CA 1.387 57.794 56.400 0.012 0.000 0.804 166 E CB -0.158 29.541 29.700 -0.003 0.000 0.745 166 E HN 0.607 nan 8.360 nan 0.000 0.458 167 K N -0.013 120.295 120.400 -0.153 0.000 2.147 167 K HA -0.107 4.212 4.320 -0.001 0.000 0.205 167 K C 1.204 177.542 176.600 -0.437 0.000 1.049 167 K CA 1.043 57.111 56.287 -0.364 0.000 0.936 167 K CB -0.009 32.133 32.500 -0.597 0.000 0.722 167 K HN 0.097 nan 8.250 nan 0.000 0.446 168 F N -0.468 119.502 119.950 0.034 0.000 2.664 168 F HA 0.267 4.797 4.527 0.005 0.000 0.303 168 F C 1.299 177.120 175.800 0.034 0.000 1.092 168 F CA 0.023 58.044 58.000 0.034 0.000 1.305 168 F CB 0.564 39.589 39.000 0.041 0.000 1.054 168 F HN 0.118 nan 8.300 nan 0.000 0.565 169 G N 1.099 109.979 108.800 0.133 0.000 2.148 169 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.254 169 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.254 169 G C 0.340 175.303 174.900 0.105 0.000 0.981 169 G CA -0.074 45.083 45.100 0.095 0.000 0.670 169 G HN 0.336 nan 8.290 nan 0.000 0.528 170 I N 1.261 121.917 120.570 0.143 0.000 2.529 170 I HA 0.155 4.325 4.170 -0.001 0.000 0.284 170 I C 0.875 177.045 176.117 0.089 0.000 1.082 170 I CA -0.504 60.869 61.300 0.122 0.000 1.406 170 I CB 0.800 38.895 38.000 0.157 0.000 1.405 170 I HN 0.099 nan 8.210 nan 0.000 0.548 171 Q N 3.760 123.601 119.800 0.067 0.000 2.352 171 Q HA 0.025 4.365 4.340 -0.001 0.000 0.260 171 Q C 1.275 177.284 176.000 0.015 0.000 0.976 171 Q CA 0.065 55.919 55.803 0.084 0.000 0.881 171 Q CB 1.217 30.095 28.738 0.233 0.000 1.235 171 Q HN 0.786 nan 8.270 nan 0.000 0.419 172 S N 2.617 118.330 115.700 0.022 0.000 2.381 172 S HA -0.261 4.208 4.470 -0.001 0.000 0.230 172 S C 1.630 176.188 174.600 -0.070 0.000 1.052 172 S CA 1.900 60.099 58.200 -0.002 0.000 1.068 172 S CB 0.075 63.282 63.200 0.012 0.000 0.918 172 S HN 0.617 nan 8.310 nan 0.000 0.448 173 R N -0.697 119.669 120.500 -0.222 0.000 2.153 173 R HA 0.123 4.462 4.340 -0.001 0.000 0.218 173 R C 1.320 177.433 176.300 -0.311 0.000 1.072 173 R CA 0.762 56.671 56.100 -0.319 0.000 0.990 173 R CB -0.099 29.817 30.300 -0.640 0.000 0.889 173 R HN 0.360 nan 8.270 nan 0.000 0.452 174 L N -0.284 120.736 121.223 -0.337 0.000 2.592 174 L HA 0.196 4.535 4.340 -0.001 0.000 0.227 174 L C 1.864 178.754 176.870 0.033 0.000 1.127 174 L CA 0.675 55.331 54.840 -0.306 0.000 0.884 174 L CB -0.019 41.663 42.059 -0.630 0.000 1.065 174 L HN 0.105 nan 8.230 nan 0.000 0.457 175 A N 0.093 122.933 122.820 0.033 0.000 1.929 175 A HA 0.060 4.380 4.320 -0.001 0.000 0.216 175 A C -1.198 176.466 177.584 0.132 0.000 1.176 175 A CA 0.532 52.635 52.037 0.110 0.000 0.628 175 A CB -1.607 17.458 19.000 0.108 0.000 0.816 175 A HN 0.259 nan 8.150 nan 0.000 0.444 176 P HA 0.238 nan 4.420 nan 0.000 0.271 176 P C -2.673 174.640 177.300 0.021 0.000 1.216 176 P CA -1.098 62.058 63.100 0.094 0.000 0.771 176 P CB 0.329 32.076 31.700 0.078 0.000 0.864 177 P HA 0.137 nan 4.420 nan 0.000 0.274 177 P C -0.238 176.948 177.300 -0.189 0.000 1.246 177 P CA -0.260 62.749 63.100 -0.152 0.000 0.795 177 P CB 0.546 32.077 31.700 -0.282 0.000 1.006 178 A N 1.007 123.702 122.820 -0.207 0.000 2.386 178 A HA 0.269 4.589 4.320 -0.001 0.000 0.246 178 A C 1.257 178.674 177.584 -0.280 0.000 1.089 178 A CA 0.261 52.155 52.037 -0.237 0.000 0.790 178 A CB -0.307 18.551 19.000 -0.237 0.000 1.042 178 A HN 0.468 nan 8.150 nan 0.000 0.497 179 V N -2.198 117.527 119.914 -0.316 0.000 3.645 179 V HA 0.318 4.437 4.120 -0.001 0.000 0.275 179 V C 0.393 176.331 176.094 -0.260 0.000 1.356 179 V CA 0.622 62.702 62.300 -0.366 0.000 1.051 179 V CB -0.750 30.663 31.823 -0.684 0.000 0.828 179 V HN 0.767 nan 8.190 nan 0.000 0.441 180 N N -0.253 118.311 118.700 -0.227 0.000 2.853 180 N HA 0.326 5.065 4.740 -0.001 0.000 0.258 180 N C -1.709 173.689 175.510 -0.186 0.000 1.444 180 N CA -0.409 52.536 53.050 -0.174 0.000 0.837 180 N CB 2.340 40.743 38.487 -0.141 0.000 1.489 180 N HN 0.129 nan 8.380 nan 0.000 0.529 181 D N 0.528 120.830 120.400 -0.163 0.000 2.358 181 D HA 0.319 4.958 4.640 -0.001 0.000 0.244 181 D C -2.127 174.036 176.300 -0.228 0.000 1.163 181 D CA -0.700 53.190 54.000 -0.183 0.000 0.945 181 D CB 0.257 40.970 40.800 -0.145 0.000 1.152 181 D HN 0.287 nan 8.370 nan 0.000 0.451 182 P HA 0.141 nan 4.420 nan 0.000 0.268 182 P C 0.686 177.751 177.300 -0.392 0.000 1.205 182 P CA 0.197 62.988 63.100 -0.516 0.000 0.771 182 P CB 0.542 31.778 31.700 -0.774 0.000 0.858 183 G N 1.758 110.389 108.800 -0.281 0.000 2.155 183 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.257 183 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.257 183 G C 0.897 175.794 174.900 -0.006 0.000 0.983 183 G CA 0.417 45.522 45.100 0.008 0.000 0.676 183 G HN 0.707 nan 8.290 nan 0.000 0.528 184 A N -0.879 121.910 122.820 -0.053 0.000 1.920 184 A HA 0.619 4.938 4.320 -0.001 0.000 0.209 184 A C 0.947 178.529 177.584 -0.003 0.000 1.229 184 A CA 1.600 53.618 52.037 -0.033 0.000 0.671 184 A CB 0.335 19.297 19.000 -0.063 0.000 0.886 184 A HN 0.538 nan 8.150 nan 0.000 0.461 185 E N -2.759 117.433 120.200 -0.014 0.000 2.393 185 E HA 0.326 4.675 4.350 -0.001 0.000 0.273 185 E C -1.869 174.756 176.600 0.042 0.000 0.918 185 E CA -0.830 55.584 56.400 0.023 0.000 0.773 185 E CB 1.709 31.403 29.700 -0.010 0.000 1.275 185 E HN 0.404 nan 8.360 nan 0.000 0.451 186 W N 3.887 125.139 121.300 -0.080 0.000 2.335 186 W HA 0.469 5.129 4.660 -0.000 0.000 0.306 186 W C -1.099 175.323 176.519 -0.163 0.000 1.216 186 W CA -0.046 57.228 57.345 -0.118 0.000 1.237 186 W CB 0.346 29.735 29.460 -0.119 0.000 1.243 186 W HN 0.318 nan 8.180 nan 0.000 0.493 187 I N 7.885 127.996 120.570 -0.765 0.000 2.548 187 I HA 0.059 4.229 4.170 -0.001 0.000 0.287 187 I C -1.133 174.457 176.117 -0.879 0.000 1.103 187 I CA -1.321 59.592 61.300 -0.646 0.000 1.049 187 I CB 1.283 39.085 38.000 -0.330 0.000 1.232 187 I HN 0.220 nan 8.210 nan 0.000 0.429 188 Y N 5.439 125.152 120.300 -0.978 0.000 2.569 188 Y HA 0.562 5.112 4.550 -0.000 0.000 0.332 188 Y C 0.498 176.182 175.900 -0.360 0.000 1.120 188 Y CA 0.288 57.946 58.100 -0.736 0.000 1.416 188 Y CB 0.571 38.868 38.460 -0.272 0.000 1.210 188 Y HN 0.700 nan 8.280 nan 0.000 0.528 189 G N 2.573 110.940 108.800 -0.723 0.000 2.731 189 G HA2 0.484 4.443 3.960 -0.001 0.000 0.309 189 G HA3 0.484 4.443 3.960 -0.001 0.000 0.309 189 G C -0.989 173.203 174.900 -1.181 0.000 1.273 189 G CA -0.380 44.033 45.100 -1.145 0.000 0.798 189 G HN 0.732 nan 8.290 nan 0.000 0.509 190 A N -0.462 121.879 122.820 -0.798 0.000 2.648 190 A HA 0.266 4.586 4.320 -0.001 0.000 0.269 190 A C 1.290 178.821 177.584 -0.089 0.000 1.392 190 A CA 0.274 52.079 52.037 -0.387 0.000 1.019 190 A CB -1.054 17.779 19.000 -0.279 0.000 1.009 190 A HN 0.544 nan 8.150 nan 0.000 0.565 191 N N -0.309 118.317 118.700 -0.122 0.000 2.244 191 N HA -0.077 4.662 4.740 -0.001 0.000 0.183 191 N C 1.215 176.717 175.510 -0.014 0.000 1.016 191 N CA 0.803 53.808 53.050 -0.075 0.000 0.866 191 N CB -0.019 38.271 38.487 -0.329 0.000 0.980 191 N HN 0.363 nan 8.380 nan 0.000 0.430 192 L N 1.018 122.228 121.223 -0.021 0.000 2.341 192 L HA -0.006 4.334 4.340 -0.001 0.000 0.214 192 L C 1.215 178.130 176.870 0.076 0.000 1.115 192 L CA 1.303 56.168 54.840 0.042 0.000 0.820 192 L CB -0.852 41.261 42.059 0.090 0.000 0.944 192 L HN 0.243 nan 8.230 nan 0.000 0.452 193 D N -0.925 119.494 120.400 0.031 0.000 2.117 193 D HA -0.223 4.416 4.640 -0.001 0.000 0.198 193 D C 2.130 178.410 176.300 -0.033 0.000 0.982 193 D CA 1.196 55.194 54.000 -0.004 0.000 0.828 193 D CB -0.103 40.537 40.800 -0.266 0.000 0.967 193 D HN 0.359 nan 8.370 nan 0.000 0.464 194 W N 1.730 123.024 121.300 -0.010 0.000 2.381 194 W HA -0.031 4.629 4.660 -0.000 0.000 0.301 194 W C 2.746 179.249 176.519 -0.027 0.000 1.205 194 W CA 0.925 58.257 57.345 -0.023 0.000 1.285 194 W CB -0.214 29.202 29.460 -0.072 0.000 1.133 194 W HN -0.067 nan 8.180 nan 0.000 0.521 195 A N 0.508 123.441 122.820 0.188 0.000 1.933 195 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 195 A C 2.193 179.804 177.584 0.046 0.000 1.175 195 A CA 1.909 53.997 52.037 0.085 0.000 0.628 195 A CB -1.529 17.495 19.000 0.040 0.000 0.814 195 A HN 0.328 nan 8.150 nan 0.000 0.444 196 G N -0.052 108.779 108.800 0.052 0.000 2.440 196 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.218 196 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.218 196 G C 1.654 176.535 174.900 -0.031 0.000 1.154 196 G CA 1.151 46.252 45.100 0.003 0.000 0.767 196 G HN 0.441 nan 8.290 nan 0.000 0.552 197 K N 0.155 120.565 120.400 0.018 0.000 2.025 197 K HA 0.061 4.380 4.320 -0.001 0.000 0.207 197 K C 2.366 178.982 176.600 0.027 0.000 1.049 197 K CA 0.341 56.639 56.287 0.019 0.000 0.933 197 K CB -0.884 31.667 32.500 0.085 0.000 0.714 197 K HN 0.271 nan 8.250 nan 0.000 0.438 198 L N 1.746 123.005 121.223 0.060 0.000 2.021 198 L HA -0.205 4.135 4.340 -0.001 0.000 0.215 198 L C 2.217 179.063 176.870 -0.041 0.000 1.074 198 L CA 1.707 56.560 54.840 0.023 0.000 0.760 198 L CB -0.911 41.163 42.059 0.025 0.000 0.889 198 L HN -0.098 nan 8.230 nan 0.000 0.433 199 V N 0.340 120.198 119.914 -0.093 0.000 2.287 199 V HA -0.296 3.823 4.120 -0.001 0.000 0.248 199 V C 2.601 178.586 176.094 -0.182 0.000 1.053 199 V CA 2.035 64.210 62.300 -0.208 0.000 1.027 199 V CB -0.546 31.073 31.823 -0.339 0.000 0.646 199 V HN 0.486 nan 8.190 nan 0.000 0.447 200 E N -0.311 119.813 120.200 -0.127 0.000 2.110 200 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 200 E C 2.426 178.998 176.600 -0.047 0.000 0.988 200 E CA 1.049 57.395 56.400 -0.089 0.000 0.804 200 E CB -0.100 29.545 29.700 -0.092 0.000 0.745 200 E HN 0.570 nan 8.360 nan 0.000 0.458 201 R N -0.150 120.330 120.500 -0.033 0.000 2.189 201 R HA 0.158 4.498 4.340 -0.001 0.000 0.203 201 R C 2.172 178.467 176.300 -0.008 0.000 1.012 201 R CA 0.688 56.782 56.100 -0.011 0.000 1.015 201 R CB 0.070 30.373 30.300 0.006 0.000 0.938 201 R HN 0.029 nan 8.270 nan 0.000 0.472 202 A N 1.262 124.071 122.820 -0.019 0.000 1.968 202 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 202 A C 2.154 179.741 177.584 0.005 0.000 1.169 202 A CA 1.799 53.829 52.037 -0.010 0.000 0.638 202 A CB -0.341 18.646 19.000 -0.022 0.000 0.812 202 A HN 0.414 nan 8.150 nan 0.000 0.446 203 T N -5.603 108.954 114.554 0.005 0.000 3.023 203 T HA 0.411 4.760 4.350 -0.001 0.000 0.249 203 T C 1.391 176.123 174.700 0.052 0.000 1.050 203 T CA 1.166 63.299 62.100 0.055 0.000 1.088 203 T CB 0.115 69.056 68.868 0.121 0.000 0.946 203 T HN 1.680 nan 8.240 nan 0.000 0.480 204 G N 1.393 110.210 108.800 0.027 0.000 2.149 204 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.235 204 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.235 204 G C -0.269 174.650 174.900 0.031 0.000 1.018 204 G CA 0.212 45.325 45.100 0.022 0.000 0.728 204 G HN 0.668 nan 8.290 nan 0.000 0.508 205 L N 0.352 121.602 121.223 0.045 0.000 2.370 205 L HA 0.557 4.896 4.340 -0.001 0.000 0.266 205 L C 0.102 176.986 176.870 0.024 0.000 1.002 205 L CA -1.228 53.648 54.840 0.060 0.000 0.818 205 L CB 1.689 43.833 42.059 0.142 0.000 1.325 205 L HN 0.315 nan 8.230 nan 0.000 0.418 206 D N 0.633 121.035 120.400 0.004 0.000 2.372 206 D HA 0.100 4.739 4.640 -0.001 0.000 0.243 206 D C 0.916 177.208 176.300 -0.013 0.000 1.121 206 D CA -0.575 53.397 54.000 -0.046 0.000 0.898 206 D CB 1.021 41.781 40.800 -0.068 0.000 1.202 206 D HN 0.226 nan 8.370 nan 0.000 0.428 207 L N 0.726 121.885 121.223 -0.105 0.000 2.081 207 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 207 L C 2.116 179.053 176.870 0.112 0.000 1.080 207 L CA 1.905 56.705 54.840 -0.067 0.000 0.754 207 L CB -1.185 40.676 42.059 -0.331 0.000 0.893 207 L HN 0.753 nan 8.230 nan 0.000 0.433 208 E N -0.698 119.530 120.200 0.046 0.000 2.051 208 E HA -0.275 4.075 4.350 -0.001 0.000 0.192 208 E C 2.230 178.950 176.600 0.200 0.000 0.991 208 E CA 1.730 58.277 56.400 0.245 0.000 0.799 208 E CB -0.337 29.459 29.700 0.160 0.000 0.748 208 E HN 0.583 nan 8.360 nan 0.000 0.449 209 Q N -1.456 118.422 119.800 0.129 0.000 2.167 209 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 209 Q C 1.919 177.988 176.000 0.116 0.000 0.970 209 Q CA 1.294 57.157 55.803 0.100 0.000 0.855 209 Q CB -0.216 28.562 28.738 0.068 0.000 0.911 209 Q HN 0.475 nan 8.270 nan 0.000 0.438 210 Y N 0.439 120.772 120.300 0.055 0.000 2.133 210 Y HA -0.285 4.264 4.550 -0.001 0.000 0.287 210 Y C 2.047 177.994 175.900 0.080 0.000 1.134 210 Y CA 1.455 59.589 58.100 0.056 0.000 1.133 210 Y CB -0.296 38.194 38.460 0.049 0.000 0.987 210 Y HN 0.210 nan 8.280 nan 0.000 0.502 211 L N 0.635 122.057 121.223 0.332 0.000 1.997 211 L HA -0.321 4.018 4.340 -0.001 0.000 0.216 211 L C 2.292 179.219 176.870 0.095 0.000 1.074 211 L CA 2.267 57.256 54.840 0.248 0.000 0.763 211 L CB -1.164 41.084 42.059 0.315 0.000 0.890 211 L HN 0.292 nan 8.230 nan 0.000 0.434 212 Q N -0.257 119.594 119.800 0.085 0.000 2.020 212 Q HA -0.200 4.139 4.340 -0.001 0.000 0.202 212 Q C 2.241 178.229 176.000 -0.021 0.000 0.982 212 Q CA 2.289 58.114 55.803 0.036 0.000 0.838 212 Q CB -0.195 28.572 28.738 0.047 0.000 0.899 212 Q HN 0.657 nan 8.270 nan 0.000 0.423 213 E N -0.689 119.473 120.200 -0.063 0.000 2.152 213 E HA -0.059 4.290 4.350 -0.001 0.000 0.192 213 E C 1.242 177.738 176.600 -0.174 0.000 0.983 213 E CA 0.841 57.173 56.400 -0.113 0.000 0.818 213 E CB 0.035 29.659 29.700 -0.127 0.000 0.758 213 E HN 0.425 nan 8.360 nan 0.000 0.467 214 N N -0.483 118.057 118.700 -0.266 0.000 2.250 214 N HA 0.159 4.899 4.740 -0.001 0.000 0.190 214 N C 1.396 176.833 175.510 -0.121 0.000 1.116 214 N CA 0.313 53.185 53.050 -0.297 0.000 0.881 214 N CB 0.979 39.037 38.487 -0.715 0.000 1.006 214 N HN 0.112 nan 8.380 nan 0.000 0.491 215 I N -0.385 120.149 120.570 -0.059 0.000 3.650 215 I HA -0.002 4.168 4.170 -0.001 0.000 0.261 215 I C 1.734 177.841 176.117 -0.017 0.000 1.154 215 I CA 0.243 61.534 61.300 -0.015 0.000 1.418 215 I CB 0.068 38.084 38.000 0.026 0.000 1.539 215 I HN 0.030 nan 8.210 nan 0.000 0.449 216 C N 1.520 120.816 119.300 -0.006 0.000 2.446 216 C HA -0.002 4.457 4.460 -0.001 0.000 0.277 216 C C 3.096 178.081 174.990 -0.009 0.000 1.275 216 C CA 1.014 60.032 59.018 -0.001 0.000 1.727 216 C CB -1.141 26.607 27.740 0.013 0.000 2.010 216 C HN 0.575 nan 8.230 nan 0.000 0.486 217 A N 1.787 124.595 122.820 -0.020 0.000 1.873 217 A HA -0.058 4.261 4.320 -0.001 0.000 0.215 217 A C 0.316 177.887 177.584 -0.022 0.000 1.186 217 A CA 1.663 53.687 52.037 -0.022 0.000 0.616 217 A CB -1.871 17.110 19.000 -0.032 0.000 0.823 217 A HN 0.455 nan 8.150 nan 0.000 0.442 218 P HA -0.081 nan 4.420 nan 0.000 0.219 218 P C 0.872 178.161 177.300 -0.018 0.000 1.146 218 P CA 0.876 63.961 63.100 -0.026 0.000 0.808 218 P CB -0.044 31.637 31.700 -0.032 0.000 0.779 219 L N -2.647 118.567 121.223 -0.015 0.000 2.667 219 L HA 0.330 4.669 4.340 -0.001 0.000 0.232 219 L C 1.118 177.988 176.870 -0.000 0.000 1.138 219 L CA 0.196 55.032 54.840 -0.006 0.000 0.921 219 L CB -0.757 41.297 42.059 -0.007 0.000 1.180 219 L HN 0.043 nan 8.230 nan 0.000 0.487 220 G N 1.604 110.402 108.800 -0.003 0.000 2.305 220 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.287 220 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.287 220 G C 0.123 175.024 174.900 0.003 0.000 1.036 220 G CA 0.056 45.156 45.100 -0.001 0.000 0.887 220 G HN 0.342 nan 8.290 nan 0.000 0.505 221 I N 0.499 121.071 120.570 0.004 0.000 2.396 221 I HA 0.422 4.592 4.170 -0.001 0.000 0.292 221 I C 1.407 177.530 176.117 0.010 0.000 0.999 221 I CA 0.401 61.707 61.300 0.009 0.000 1.310 221 I CB 1.572 39.580 38.000 0.014 0.000 1.404 221 I HN 0.261 nan 8.210 nan 0.000 0.496 222 T N -0.859 113.702 114.554 0.011 0.000 3.231 222 T HA 0.170 4.519 4.350 -0.001 0.000 0.292 222 T C -0.114 174.595 174.700 0.016 0.000 1.001 222 T CA -0.415 61.691 62.100 0.011 0.000 0.920 222 T CB -0.293 68.578 68.868 0.006 0.000 1.140 222 T HN 0.686 nan 8.240 nan 0.000 0.525 223 D N 0.613 121.026 120.400 0.022 0.000 3.007 223 D HA 0.275 4.915 4.640 -0.001 0.000 0.363 223 D C -0.312 176.018 176.300 0.049 0.000 1.474 223 D CA -0.356 53.662 54.000 0.030 0.000 0.767 223 D CB -0.228 40.584 40.800 0.019 0.000 1.227 223 D HN 0.477 nan 8.370 nan 0.000 0.471 224 M N 0.884 120.513 119.600 0.048 0.000 2.106 224 M HA 0.490 4.969 4.480 -0.001 0.000 0.288 224 M C -1.790 174.529 176.300 0.032 0.000 0.941 224 M CA 0.116 55.446 55.300 0.049 0.000 0.934 224 M CB 2.037 34.664 32.600 0.045 0.000 1.551 224 M HN 0.059 nan 8.290 nan 0.000 0.437 225 T N 2.194 116.763 114.554 0.025 0.000 2.840 225 T HA 0.475 4.824 4.350 -0.001 0.000 0.317 225 T C -0.379 174.328 174.700 0.011 0.000 1.401 225 T CA -0.429 61.695 62.100 0.041 0.000 1.028 225 T CB 0.927 69.852 68.868 0.096 0.000 1.317 225 T HN 0.543 nan 8.240 nan 0.000 0.495 226 F N 1.223 121.258 119.950 0.142 0.000 2.270 226 F HA 0.358 4.885 4.527 -0.001 0.000 0.295 226 F C 1.580 177.468 175.800 0.148 0.000 1.087 226 F CA 0.237 58.330 58.000 0.155 0.000 1.365 226 F CB 0.338 39.397 39.000 0.099 0.000 1.056 226 F HN 0.140 nan 8.300 nan 0.000 0.506 227 K N 2.380 122.944 120.400 0.272 0.000 2.183 227 K HA 0.107 4.426 4.320 -0.001 0.000 0.272 227 K C 1.081 177.721 176.600 0.066 0.000 1.113 227 K CA 0.020 56.394 56.287 0.146 0.000 0.949 227 K CB 0.729 33.291 32.500 0.103 0.000 1.365 227 K HN 0.163 nan 8.250 nan 0.000 0.420 228 L N 2.116 123.345 121.223 0.009 0.000 2.072 228 L HA -0.123 4.216 4.340 -0.001 0.000 0.205 228 L C 1.618 178.413 176.870 -0.125 0.000 1.079 228 L CA 1.797 56.543 54.840 -0.157 0.000 0.752 228 L CB -0.105 41.645 42.059 -0.515 0.000 0.906 228 L HN 0.617 nan 8.230 nan 0.000 0.436 229 Q N -0.642 119.106 119.800 -0.088 0.000 2.291 229 Q HA -0.216 4.123 4.340 -0.001 0.000 0.206 229 Q C 1.562 177.536 176.000 -0.044 0.000 0.976 229 Q CA 1.151 56.911 55.803 -0.071 0.000 0.875 229 Q CB 0.032 28.736 28.738 -0.056 0.000 0.927 229 Q HN 0.641 nan 8.270 nan 0.000 0.450 230 Q N -0.020 119.766 119.800 -0.024 0.000 2.365 230 Q HA 0.069 4.408 4.340 -0.001 0.000 0.203 230 Q C -0.267 175.726 176.000 -0.013 0.000 0.929 230 Q CA 0.123 55.919 55.803 -0.012 0.000 0.948 230 Q CB 0.660 29.401 28.738 0.005 0.000 1.043 230 Q HN 0.029 nan 8.270 nan 0.000 0.505 231 R N 0.869 121.354 120.500 -0.027 0.000 2.494 231 R HA 0.189 4.528 4.340 -0.001 0.000 0.284 231 R C -2.199 174.080 176.300 -0.036 0.000 1.525 231 R CA -1.637 54.449 56.100 -0.025 0.000 1.460 231 R CB 0.723 31.010 30.300 -0.021 0.000 1.134 231 R HN 0.029 nan 8.270 nan 0.000 0.592 232 P HA -0.187 nan 4.420 nan 0.000 0.217 232 P C 0.719 178.004 177.300 -0.025 0.000 1.150 232 P CA 1.272 64.355 63.100 -0.028 0.000 0.832 232 P CB 0.316 32.005 31.700 -0.020 0.000 0.787 233 D N 1.365 121.754 120.400 -0.019 0.000 2.104 233 D HA -0.213 4.427 4.640 -0.001 0.000 0.194 233 D C 1.938 178.227 176.300 -0.018 0.000 0.994 233 D CA 1.649 55.640 54.000 -0.015 0.000 0.830 233 D CB -1.329 39.464 40.800 -0.011 0.000 0.959 233 D HN 0.306 nan 8.370 nan 0.000 0.452 234 M N -0.827 118.760 119.600 -0.023 0.000 2.334 234 M HA 0.198 4.678 4.480 -0.001 0.000 0.266 234 M C 2.538 178.813 176.300 -0.042 0.000 1.082 234 M CA 0.629 55.915 55.300 -0.024 0.000 1.141 234 M CB -0.348 32.242 32.600 -0.017 0.000 1.380 234 M HN -0.030 nan 8.290 nan 0.000 0.440 235 L N 1.333 122.519 121.223 -0.063 0.000 2.191 235 L HA -0.070 4.270 4.340 -0.001 0.000 0.212 235 L C 2.720 179.566 176.870 -0.041 0.000 1.103 235 L CA 1.293 56.083 54.840 -0.082 0.000 0.769 235 L CB -0.276 41.728 42.059 -0.091 0.000 0.908 235 L HN 0.420 nan 8.230 nan 0.000 0.438 236 A N 0.941 123.746 122.820 -0.024 0.000 1.898 236 A HA -0.172 4.148 4.320 -0.001 0.000 0.216 236 A C 1.946 179.531 177.584 0.002 0.000 1.181 236 A CA 1.528 53.560 52.037 -0.008 0.000 0.620 236 A CB -0.369 18.627 19.000 -0.007 0.000 0.819 236 A HN 0.633 nan 8.150 nan 0.000 0.442 237 R N 0.382 120.882 120.500 0.000 0.000 2.831 237 R HA 0.235 4.574 4.340 -0.001 0.000 0.337 237 R C 0.053 176.364 176.300 0.019 0.000 1.200 237 R CA -0.581 55.525 56.100 0.010 0.000 1.088 237 R CB -0.256 30.045 30.300 0.002 0.000 1.397 237 R HN 0.565 nan 8.270 nan 0.000 0.581 238 R N 0.243 120.757 120.500 0.023 0.000 2.582 238 R HA 0.510 4.850 4.340 -0.001 0.000 0.271 238 R C -0.450 175.902 176.300 0.088 0.000 1.078 238 R CA -0.219 55.911 56.100 0.050 0.000 1.127 238 R CB 0.746 31.054 30.300 0.014 0.000 1.038 238 R HN 0.128 nan 8.270 nan 0.000 0.500 239 A N 2.380 125.273 122.820 0.122 0.000 2.386 239 A HA 0.171 4.490 4.320 -0.001 0.000 0.248 239 A C -0.634 177.045 177.584 0.157 0.000 1.082 239 A CA -0.452 51.666 52.037 0.135 0.000 0.789 239 A CB 0.260 19.349 19.000 0.149 0.000 1.025 239 A HN 0.829 nan 8.150 nan 0.000 0.490 240 D N 1.090 121.577 120.400 0.144 0.000 2.163 240 D HA 0.325 4.964 4.640 -0.001 0.000 0.248 240 D C -0.146 176.180 176.300 0.043 0.000 1.035 240 D CA -0.168 53.901 54.000 0.115 0.000 0.872 240 D CB 0.937 41.860 40.800 0.206 0.000 1.183 240 D HN 0.411 nan 8.370 nan 0.000 0.445 241 Q N 0.521 120.298 119.800 -0.038 0.000 2.352 241 Q HA 0.295 4.634 4.340 -0.001 0.000 0.260 241 Q C 0.259 176.192 176.000 -0.112 0.000 0.976 241 Q CA 0.111 55.895 55.803 -0.031 0.000 0.881 241 Q CB 1.066 29.797 28.738 -0.012 0.000 1.235 241 Q HN 0.525 nan 8.270 nan 0.000 0.419 242 T N -0.300 114.252 114.554 -0.004 0.000 2.861 242 T HA 0.477 4.826 4.350 -0.001 0.000 0.287 242 T C -1.222 173.517 174.700 0.066 0.000 1.003 242 T CA -0.747 61.365 62.100 0.021 0.000 0.977 242 T CB 1.398 70.302 68.868 0.059 0.000 0.996 242 T HN 0.622 nan 8.240 nan 0.000 0.448 243 H N 1.540 120.605 119.070 -0.009 0.000 2.524 243 H HA 0.610 5.165 4.556 -0.000 0.000 0.353 243 H C -0.136 175.195 175.328 0.004 0.000 1.136 243 H CA -0.869 55.179 56.048 -0.000 0.000 1.193 243 H CB 1.437 31.201 29.762 0.003 0.000 1.558 243 H HN 0.727 nan 8.280 nan 0.000 0.515 244 R N 3.883 124.185 120.500 -0.331 0.000 2.221 244 R HA 0.213 4.553 4.340 -0.001 0.000 0.327 244 R C -0.766 175.519 176.300 -0.026 0.000 1.033 244 R CA -0.510 55.499 56.100 -0.151 0.000 0.887 244 R CB 0.219 30.402 30.300 -0.195 0.000 1.057 244 R HN 0.813 nan 8.270 nan 0.000 0.455 245 N N 1.597 120.342 118.700 0.075 0.000 2.447 245 N HA -0.093 4.646 4.740 -0.001 0.000 0.263 245 N C 1.080 176.617 175.510 0.045 0.000 1.226 245 N CA 0.033 53.143 53.050 0.100 0.000 0.906 245 N CB 1.085 39.612 38.487 0.067 0.000 1.060 245 N HN 0.668 nan 8.380 nan 0.000 0.468 246 S N 1.987 117.724 115.700 0.062 0.000 2.402 246 S HA -0.156 4.314 4.470 -0.001 0.000 0.229 246 S C 1.745 176.353 174.600 0.012 0.000 1.021 246 S CA 0.730 58.947 58.200 0.028 0.000 0.974 246 S CB -0.146 63.080 63.200 0.043 0.000 0.800 246 S HN 0.630 nan 8.310 nan 0.000 0.484 247 A N 3.381 126.212 122.820 0.019 0.000 1.819 247 A HA -0.054 4.266 4.320 -0.001 0.000 0.215 247 A C 1.894 179.479 177.584 0.002 0.000 1.226 247 A CA 1.566 53.608 52.037 0.009 0.000 0.608 247 A CB -1.190 17.818 19.000 0.013 0.000 0.877 247 A HN 0.709 nan 8.150 nan 0.000 0.452 248 D N -2.516 117.887 120.400 0.006 0.000 2.355 248 D HA 0.297 4.936 4.640 -0.001 0.000 0.218 248 D C 1.191 177.486 176.300 -0.007 0.000 1.004 248 D CA 1.197 55.197 54.000 -0.000 0.000 0.880 248 D CB -0.295 40.507 40.800 0.005 0.000 0.911 248 D HN 0.990 nan 8.370 nan 0.000 0.528 249 G N 0.097 108.891 108.800 -0.009 0.000 2.205 249 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.261 249 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.261 249 G C 0.490 175.378 174.900 -0.021 0.000 0.980 249 G CA 0.211 45.296 45.100 -0.025 0.000 0.632 249 G HN 0.583 nan 8.290 nan 0.000 0.533 250 R N -0.107 120.392 120.500 -0.003 0.000 2.652 250 R HA 0.617 4.956 4.340 -0.001 0.000 0.271 250 R C 0.604 176.914 176.300 0.017 0.000 1.129 250 R CA -0.158 55.946 56.100 0.006 0.000 1.200 250 R CB 0.131 30.441 30.300 0.016 0.000 1.146 250 R HN 0.487 nan 8.270 nan 0.000 0.581 251 L N -0.519 120.721 121.223 0.028 0.000 2.334 251 L HA 0.688 5.028 4.340 -0.001 0.000 0.273 251 L C -0.564 176.353 176.870 0.077 0.000 1.013 251 L CA -0.664 54.203 54.840 0.045 0.000 0.816 251 L CB 1.661 43.738 42.059 0.031 0.000 1.278 251 L HN 0.688 nan 8.230 nan 0.000 0.431 252 R N 0.552 121.117 120.500 0.109 0.000 2.855 252 R HA 0.546 4.886 4.340 -0.001 0.000 0.266 252 R C -1.194 175.209 176.300 0.171 0.000 1.034 252 R CA -0.952 55.231 56.100 0.138 0.000 0.944 252 R CB 0.762 31.141 30.300 0.132 0.000 1.219 252 R HN 0.619 nan 8.270 nan 0.000 0.474 253 Y N 0.911 121.256 120.300 0.074 0.000 2.480 253 Y HA 0.167 4.716 4.550 -0.002 0.000 0.338 253 Y C -0.571 175.384 175.900 0.091 0.000 1.220 253 Y CA 0.964 59.110 58.100 0.077 0.000 1.430 253 Y CB 0.911 39.402 38.460 0.052 0.000 1.311 253 Y HN 0.728 nan 8.280 nan 0.000 0.575 254 D N 3.000 123.082 120.400 -0.530 0.000 2.896 254 D HA 0.195 4.834 4.640 -0.001 0.000 0.241 254 D C -1.494 174.582 176.300 -0.373 0.000 1.188 254 D CA -0.666 53.183 54.000 -0.250 0.000 0.879 254 D CB 1.218 41.976 40.800 -0.070 0.000 1.553 254 D HN 0.606 nan 8.370 nan 0.000 0.515 255 D N 1.471 121.860 120.400 -0.018 0.000 2.819 255 D HA 0.083 4.722 4.640 -0.001 0.000 0.326 255 D C 0.952 177.387 176.300 0.225 0.000 1.408 255 D CA -0.335 53.730 54.000 0.108 0.000 0.811 255 D CB 0.160 41.075 40.800 0.191 0.000 1.148 255 D HN 0.127 nan 8.370 nan 0.000 0.457 256 S N -0.307 115.489 115.700 0.161 0.000 2.392 256 S HA -0.198 4.272 4.470 -0.001 0.000 0.232 256 S C 1.712 176.426 174.600 0.189 0.000 1.041 256 S CA 1.704 60.008 58.200 0.172 0.000 1.026 256 S CB -0.214 63.040 63.200 0.090 0.000 0.845 256 S HN 0.242 nan 8.310 nan 0.000 0.465 257 V N 0.180 120.191 119.914 0.163 0.000 2.667 257 V HA -0.065 4.054 4.120 -0.001 0.000 0.252 257 V C 1.898 178.080 176.094 0.147 0.000 1.065 257 V CA 1.764 64.157 62.300 0.155 0.000 1.083 257 V CB -0.900 31.026 31.823 0.172 0.000 0.692 257 V HN 0.638 nan 8.190 nan 0.000 0.468 258 Y N -0.030 120.278 120.300 0.014 0.000 2.163 258 Y HA -0.200 4.349 4.550 -0.002 0.000 0.288 258 Y C 2.190 177.988 175.900 -0.170 0.000 1.136 258 Y CA 1.954 59.978 58.100 -0.126 0.000 1.147 258 Y CB -0.140 38.153 38.460 -0.277 0.000 0.987 258 Y HN 0.231 nan 8.280 nan 0.000 0.509 259 F N -0.548 119.576 119.950 0.289 0.000 2.234 259 F HA -0.005 4.521 4.527 -0.003 0.000 0.296 259 F C 2.497 178.354 175.800 0.096 0.000 1.089 259 F CA 1.252 59.362 58.000 0.183 0.000 1.343 259 F CB -0.597 38.486 39.000 0.137 0.000 1.040 259 F HN -0.154 nan 8.300 nan 0.000 0.498 260 R N 1.199 121.853 120.500 0.255 0.000 2.193 260 R HA 0.055 4.394 4.340 -0.001 0.000 0.229 260 R C 0.623 176.983 176.300 0.100 0.000 1.110 260 R CA 0.873 57.062 56.100 0.148 0.000 0.988 260 R CB -0.305 30.064 30.300 0.115 0.000 0.871 260 R HN 0.134 nan 8.270 nan 0.000 0.458 261 A N 0.842 123.701 122.820 0.066 0.000 2.734 261 A HA -0.194 4.126 4.320 -0.001 0.000 0.294 261 A C 0.449 178.050 177.584 0.029 0.000 1.455 261 A CA 0.686 52.726 52.037 0.005 0.000 0.730 261 A CB -2.075 16.938 19.000 0.021 0.000 1.077 261 A HN 0.601 nan 8.150 nan 0.000 0.448 262 D N 0.185 120.615 120.400 0.050 0.000 2.157 262 D HA 0.133 4.772 4.640 -0.001 0.000 0.191 262 D C 2.014 178.360 176.300 0.077 0.000 1.004 262 D CA 3.011 57.070 54.000 0.099 0.000 0.854 262 D CB -0.307 40.593 40.800 0.166 0.000 0.936 262 D HN 2.062 nan 8.370 nan 0.000 0.446 263 G N 0.169 108.984 108.800 0.025 0.000 2.583 263 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.292 263 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.292 263 G C -0.270 174.648 174.900 0.031 0.000 1.203 263 G CA 0.327 45.431 45.100 0.006 0.000 0.987 263 G HN 0.363 nan 8.290 nan 0.000 0.554 264 E N 1.614 121.828 120.200 0.023 0.000 3.037 264 E HA 0.437 4.787 4.350 -0.001 0.000 0.220 264 E C -0.885 175.716 176.600 0.001 0.000 1.142 264 E CA -0.068 56.347 56.400 0.026 0.000 0.888 264 E CB 0.950 30.654 29.700 0.007 0.000 1.329 264 E HN 0.495 nan 8.360 nan 0.000 0.409 265 E N 0.930 121.141 120.200 0.017 0.000 2.224 265 E HA 0.336 4.685 4.350 -0.001 0.000 0.265 265 E C -1.125 175.413 176.600 -0.104 0.000 0.878 265 E CA -0.699 55.668 56.400 -0.054 0.000 0.759 265 E CB 1.808 31.525 29.700 0.028 0.000 1.164 265 E HN 0.254 nan 8.360 nan 0.000 0.414 266 C N 4.340 123.430 119.300 -0.350 0.000 2.206 266 C HA 0.465 4.925 4.460 -0.001 0.000 0.324 266 C C -0.814 173.758 174.990 -0.697 0.000 1.120 266 C CA -0.669 58.019 59.018 -0.550 0.000 1.546 266 C CB -1.473 25.892 27.740 -0.624 0.000 2.023 266 C HN 0.545 nan 8.230 nan 0.000 0.448 267 F N 0.429 120.253 119.950 -0.211 0.000 2.522 267 F HA 0.534 5.060 4.527 -0.002 0.000 0.324 267 F C 1.324 177.124 175.800 -0.001 0.000 1.077 267 F CA -0.324 57.601 58.000 -0.124 0.000 0.944 267 F CB 1.485 40.452 39.000 -0.054 0.000 1.175 267 F HN 0.547 nan 8.300 nan 0.000 0.468 268 G N 0.733 109.678 108.800 0.242 0.000 2.572 268 G HA2 0.005 3.965 3.960 -0.001 0.000 0.216 268 G HA3 0.005 3.965 3.960 -0.001 0.000 0.216 268 G C 1.534 176.601 174.900 0.277 0.000 1.133 268 G CA 0.678 45.933 45.100 0.258 0.000 0.791 268 G HN 0.889 nan 8.290 nan 0.000 0.538 269 G N -0.806 108.140 108.800 0.243 0.000 2.464 269 G HA2 0.332 4.291 3.960 -0.001 0.000 0.217 269 G HA3 0.332 4.291 3.960 -0.001 0.000 0.217 269 G C 0.662 175.701 174.900 0.232 0.000 1.138 269 G CA 0.587 45.817 45.100 0.216 0.000 0.793 269 G HN 0.512 nan 8.290 nan 0.000 0.539 270 Q N -3.656 116.297 119.800 0.255 0.000 2.814 270 Q HA 0.567 4.907 4.340 -0.001 0.000 0.322 270 Q C 0.335 176.497 176.000 0.269 0.000 0.888 270 Q CA -0.163 55.762 55.803 0.203 0.000 0.768 270 Q CB 1.018 29.837 28.738 0.136 0.000 1.443 270 Q HN 0.565 nan 8.270 nan 0.000 0.497 271 G N -1.239 107.647 108.800 0.143 0.000 2.179 271 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.220 271 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.220 271 G C -0.430 174.524 174.900 0.090 0.000 0.990 271 G CA -0.083 45.133 45.100 0.194 0.000 0.646 271 G HN 0.446 nan 8.290 nan 0.000 0.517 272 V N 1.552 121.375 119.914 -0.152 0.000 2.461 272 V HA 0.606 4.726 4.120 -0.001 0.000 0.275 272 V C 0.213 176.191 176.094 -0.192 0.000 1.047 272 V CA -0.183 61.937 62.300 -0.301 0.000 0.955 272 V CB 0.880 32.433 31.823 -0.451 0.000 0.988 272 V HN 0.211 nan 8.190 nan 0.000 0.471 273 F N 3.827 123.752 119.950 -0.042 0.000 2.420 273 F HA 0.657 5.183 4.527 -0.001 0.000 0.342 273 F C 0.560 176.371 175.800 0.018 0.000 1.113 273 F CA 0.066 58.079 58.000 0.022 0.000 1.059 273 F CB 1.926 40.945 39.000 0.032 0.000 1.128 273 F HN 0.599 nan 8.300 nan 0.000 0.475 274 S N 1.436 117.257 115.700 0.201 0.000 2.615 274 S HA 0.772 5.242 4.470 -0.001 0.000 0.269 274 S C -0.584 174.060 174.600 0.073 0.000 1.161 274 S CA -0.888 57.395 58.200 0.139 0.000 0.817 274 S CB 1.117 64.402 63.200 0.142 0.000 1.131 274 S HN 0.881 nan 8.310 nan 0.000 0.467 275 G N 0.954 109.762 108.800 0.013 0.000 2.467 275 G HA2 0.503 4.462 3.960 -0.001 0.000 0.257 275 G HA3 0.503 4.462 3.960 -0.001 0.000 0.257 275 G C -1.704 173.095 174.900 -0.168 0.000 1.227 275 G CA -1.669 43.369 45.100 -0.103 0.000 0.835 275 G HN 0.517 nan 8.290 nan 0.000 0.556 276 P HA -0.126 nan 4.420 nan 0.000 0.216 276 P C 2.001 179.278 177.300 -0.037 0.000 1.150 276 P CA 1.643 64.479 63.100 -0.439 0.000 0.837 276 P CB 0.083 31.365 31.700 -0.696 0.000 0.786 277 G N -0.439 108.321 108.800 -0.067 0.000 2.422 277 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.218 277 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.218 277 G C 1.711 176.635 174.900 0.040 0.000 1.146 277 G CA 0.794 45.888 45.100 -0.010 0.000 0.769 277 G HN 0.218 nan 8.290 nan 0.000 0.547 278 S N -0.686 115.043 115.700 0.049 0.000 2.423 278 S HA -0.064 4.405 4.470 -0.001 0.000 0.231 278 S C 1.895 176.556 174.600 0.101 0.000 1.014 278 S CA 0.696 58.935 58.200 0.064 0.000 0.965 278 S CB -0.298 62.938 63.200 0.061 0.000 0.785 278 S HN 0.518 nan 8.310 nan 0.000 0.495 279 Y N 1.167 121.495 120.300 0.048 0.000 2.337 279 Y HA 0.039 4.588 4.550 -0.001 0.000 0.293 279 Y C 2.225 178.171 175.900 0.078 0.000 1.123 279 Y CA 1.105 59.253 58.100 0.080 0.000 1.201 279 Y CB -0.194 38.379 38.460 0.188 0.000 1.011 279 Y HN 0.201 nan 8.280 nan 0.000 0.545 280 M N 0.742 120.463 119.600 0.202 0.000 2.175 280 M HA -0.140 4.340 4.480 -0.001 0.000 0.264 280 M C 1.778 178.121 176.300 0.072 0.000 1.063 280 M CA 1.702 57.083 55.300 0.135 0.000 1.119 280 M CB -0.426 32.249 32.600 0.124 0.000 1.377 280 M HN 0.021 nan 8.290 nan 0.000 0.415 281 K N -0.799 119.634 120.400 0.055 0.000 2.113 281 K HA -0.146 4.174 4.320 -0.001 0.000 0.208 281 K C 1.788 178.391 176.600 0.005 0.000 1.047 281 K CA 1.682 58.004 56.287 0.059 0.000 0.928 281 K CB -0.431 32.090 32.500 0.036 0.000 0.716 281 K HN 0.305 nan 8.250 nan 0.000 0.446 282 V N 1.657 121.509 119.914 -0.103 0.000 2.323 282 V HA -0.206 3.913 4.120 -0.001 0.000 0.244 282 V C 2.242 178.230 176.094 -0.177 0.000 1.041 282 V CA 1.376 63.564 62.300 -0.187 0.000 1.025 282 V CB -0.414 31.193 31.823 -0.359 0.000 0.656 282 V HN 0.248 nan 8.190 nan 0.000 0.451 283 L N -0.435 120.670 121.223 -0.198 0.000 1.989 283 L HA -0.250 4.090 4.340 -0.001 0.000 0.211 283 L C 2.691 179.603 176.870 0.071 0.000 1.071 283 L CA 2.263 57.055 54.840 -0.080 0.000 0.749 283 L CB -0.982 41.090 42.059 0.021 0.000 0.890 283 L HN 0.403 nan 8.230 nan 0.000 0.431 284 H N -0.266 118.798 119.070 -0.010 0.000 2.353 284 H HA -0.200 4.355 4.556 -0.001 0.000 0.298 284 H C 2.540 177.868 175.328 -0.000 0.000 1.103 284 H CA 1.713 57.768 56.048 0.011 0.000 1.293 284 H CB -0.165 29.607 29.762 0.017 0.000 1.372 284 H HN 0.237 nan 8.280 nan 0.000 0.501 285 S N -0.774 114.902 115.700 -0.041 0.000 2.370 285 S HA -0.113 4.356 4.470 -0.001 0.000 0.226 285 S C 2.304 176.861 174.600 -0.072 0.000 1.033 285 S CA 1.421 59.560 58.200 -0.101 0.000 1.011 285 S CB -0.386 62.779 63.200 -0.059 0.000 0.852 285 S HN 0.474 nan 8.310 nan 0.000 0.457 286 L N 0.647 121.855 121.223 -0.024 0.000 2.093 286 L HA -0.023 4.316 4.340 -0.001 0.000 0.208 286 L C 2.519 179.406 176.870 0.028 0.000 1.085 286 L CA 0.801 55.657 54.840 0.027 0.000 0.755 286 L CB -0.590 41.514 42.059 0.076 0.000 0.904 286 L HN 0.355 nan 8.230 nan 0.000 0.435 287 L N 1.110 122.347 121.223 0.024 0.000 2.017 287 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 287 L C 2.389 179.226 176.870 -0.055 0.000 1.073 287 L CA 1.924 56.767 54.840 0.004 0.000 0.745 287 L CB -0.591 41.507 42.059 0.064 0.000 0.894 287 L HN 0.313 nan 8.230 nan 0.000 0.432 288 K N -0.737 119.606 120.400 -0.095 0.000 2.404 288 K HA 0.103 4.423 4.320 -0.001 0.000 0.194 288 K C 0.084 176.635 176.600 -0.081 0.000 1.023 288 K CA -0.113 56.113 56.287 -0.103 0.000 1.094 288 K CB -0.060 32.339 32.500 -0.168 0.000 0.841 288 K HN 0.256 nan 8.250 nan 0.000 0.523 289 R N 1.393 121.853 120.500 -0.067 0.000 3.422 289 R HA -0.140 4.199 4.340 -0.001 0.000 0.267 289 R C -0.241 176.032 176.300 -0.045 0.000 1.074 289 R CA 0.808 56.882 56.100 -0.044 0.000 0.718 289 R CB -1.952 28.323 30.300 -0.041 0.000 1.157 289 R HN 0.649 nan 8.270 nan 0.000 0.440 290 D N -0.404 119.960 120.400 -0.060 0.000 2.317 290 D HA 0.008 4.648 4.640 -0.001 0.000 0.211 290 D C 1.425 177.703 176.300 -0.036 0.000 0.966 290 D CA 1.045 55.012 54.000 -0.056 0.000 0.876 290 D CB -0.026 40.727 40.800 -0.078 0.000 0.927 290 D HN 0.510 nan 8.370 nan 0.000 0.519 291 G N -0.040 108.743 108.800 -0.028 0.000 2.159 291 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.256 291 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.256 291 G C 0.910 175.800 174.900 -0.017 0.000 0.977 291 G CA 0.402 45.492 45.100 -0.017 0.000 0.652 291 G HN 0.319 nan 8.290 nan 0.000 0.531 292 L N -0.451 120.758 121.223 -0.024 0.000 2.095 292 L HA 0.237 4.577 4.340 -0.001 0.000 0.204 292 L C 2.892 179.749 176.870 -0.021 0.000 1.080 292 L CA 1.753 56.578 54.840 -0.024 0.000 0.759 292 L CB -0.886 41.156 42.059 -0.028 0.000 0.914 292 L HN 0.434 nan 8.230 nan 0.000 0.439 293 L N -1.831 119.380 121.223 -0.019 0.000 2.316 293 L HA 0.110 4.449 4.340 -0.001 0.000 0.207 293 L C 0.101 176.973 176.870 0.004 0.000 1.070 293 L CA 0.241 55.074 54.840 -0.012 0.000 0.820 293 L CB 0.427 42.473 42.059 -0.022 0.000 0.992 293 L HN 0.097 nan 8.230 nan 0.000 0.466 294 L N -0.796 120.429 121.223 0.004 0.000 2.466 294 L HA 0.326 4.666 4.340 -0.001 0.000 0.258 294 L C -0.446 176.433 176.870 0.014 0.000 0.973 294 L CA -0.217 54.633 54.840 0.017 0.000 0.826 294 L CB 1.999 44.073 42.059 0.024 0.000 1.372 294 L HN -0.077 nan 8.230 nan 0.000 0.409 295 Q N 3.818 123.630 119.800 0.019 0.000 2.311 295 Q HA 0.182 4.522 4.340 -0.001 0.000 0.272 295 Q C -1.720 174.293 176.000 0.021 0.000 1.012 295 Q CA -1.091 54.721 55.803 0.016 0.000 0.891 295 Q CB 1.259 30.008 28.738 0.018 0.000 1.201 295 Q HN 0.373 nan 8.270 nan 0.000 0.391 296 P HA -0.205 nan 4.420 nan 0.000 0.216 296 P C 0.562 177.878 177.300 0.026 0.000 1.153 296 P CA 1.336 64.445 63.100 0.015 0.000 0.858 296 P CB 0.295 31.994 31.700 -0.001 0.000 0.789 297 Q N -1.170 118.643 119.800 0.022 0.000 2.135 297 Q HA -0.131 4.209 4.340 -0.001 0.000 0.204 297 Q C 2.085 178.111 176.000 0.043 0.000 0.981 297 Q CA 2.281 58.100 55.803 0.028 0.000 0.856 297 Q CB -1.401 27.349 28.738 0.020 0.000 0.902 297 Q HN 0.255 nan 8.270 nan 0.000 0.425 298 T N -0.534 114.045 114.554 0.042 0.000 2.867 298 T HA -0.071 4.279 4.350 -0.001 0.000 0.268 298 T C 1.837 176.582 174.700 0.075 0.000 1.057 298 T CA 1.070 63.199 62.100 0.049 0.000 1.136 298 T CB -0.171 68.720 68.868 0.039 0.000 0.874 298 T HN 0.042 nan 8.240 nan 0.000 0.466 299 V N 2.141 122.110 119.914 0.092 0.000 2.358 299 V HA -0.157 3.963 4.120 -0.001 0.000 0.246 299 V C 2.370 178.623 176.094 0.265 0.000 1.047 299 V CA 1.588 63.988 62.300 0.166 0.000 1.035 299 V CB -0.559 31.353 31.823 0.149 0.000 0.658 299 V HN 0.396 nan 8.190 nan 0.000 0.452 300 D N 0.201 120.699 120.400 0.164 0.000 2.158 300 D HA -0.181 4.458 4.640 -0.001 0.000 0.197 300 D C 2.125 178.544 176.300 0.199 0.000 0.995 300 D CA 1.263 55.358 54.000 0.158 0.000 0.846 300 D CB -0.257 40.582 40.800 0.066 0.000 0.941 300 D HN 0.345 nan 8.370 nan 0.000 0.456 301 L N 0.031 121.336 121.223 0.136 0.000 2.079 301 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 301 L C 2.562 179.489 176.870 0.094 0.000 1.081 301 L CA 0.814 55.713 54.840 0.098 0.000 0.752 301 L CB -0.292 41.803 42.059 0.060 0.000 0.896 301 L HN 0.052 nan 8.230 nan 0.000 0.433 302 M N -1.461 118.195 119.600 0.093 0.000 2.267 302 M HA -0.216 4.263 4.480 -0.001 0.000 0.263 302 M C 1.509 177.681 176.300 -0.213 0.000 1.063 302 M CA 1.861 57.113 55.300 -0.079 0.000 1.090 302 M CB -0.227 32.265 32.600 -0.180 0.000 1.392 302 M HN 0.133 nan 8.290 nan 0.000 0.422 303 F N -0.759 119.205 119.950 0.023 0.000 2.727 303 F HA 0.109 4.636 4.527 -0.001 0.000 0.302 303 F C 0.799 176.604 175.800 0.008 0.000 1.097 303 F CA -0.366 57.643 58.000 0.016 0.000 1.330 303 F CB 0.207 39.219 39.000 0.021 0.000 1.084 303 F HN -0.023 nan 8.300 nan 0.000 0.578 304 Q N 2.128 122.020 119.800 0.153 0.000 2.288 304 Q HA 0.220 4.559 4.340 -0.001 0.000 0.258 304 Q C -2.366 173.672 176.000 0.063 0.000 0.957 304 Q CA -2.386 53.474 55.803 0.096 0.000 0.919 304 Q CB 0.208 28.992 28.738 0.077 0.000 1.185 304 Q HN -0.011 nan 8.270 nan 0.000 0.408 305 P HA -0.058 nan 4.420 nan 0.000 0.260 305 P C -0.168 177.170 177.300 0.063 0.000 1.185 305 P CA 0.444 63.575 63.100 0.051 0.000 0.763 305 P CB 0.565 32.290 31.700 0.042 0.000 0.776 306 A N 5.192 128.067 122.820 0.090 0.000 2.095 306 A HA 0.075 4.394 4.320 -0.001 0.000 0.212 306 A C 0.840 178.480 177.584 0.094 0.000 1.162 306 A CA 0.470 52.562 52.037 0.091 0.000 0.753 306 A CB -0.136 18.938 19.000 0.124 0.000 0.840 306 A HN 0.416 nan 8.150 nan 0.000 0.468 307 L N 1.748 123.039 121.223 0.114 0.000 2.380 307 L HA 0.218 4.557 4.340 -0.001 0.000 0.273 307 L C -0.100 176.814 176.870 0.073 0.000 1.138 307 L CA 0.011 54.916 54.840 0.109 0.000 0.832 307 L CB 0.386 42.516 42.059 0.118 0.000 1.124 307 L HN 0.368 nan 8.230 nan 0.000 0.454 308 E N 4.420 124.661 120.200 0.068 0.000 2.404 308 E HA 0.046 4.395 4.350 -0.001 0.000 0.261 308 E C -1.512 175.116 176.600 0.046 0.000 1.074 308 E CA -1.074 55.356 56.400 0.050 0.000 0.917 308 E CB 0.130 29.859 29.700 0.049 0.000 0.965 308 E HN 0.364 nan 8.360 nan 0.000 0.433 309 P HA -0.266 nan 4.420 nan 0.000 0.216 309 P C 1.162 178.481 177.300 0.032 0.000 1.154 309 P CA 1.358 64.476 63.100 0.030 0.000 0.865 309 P CB 0.171 31.886 31.700 0.024 0.000 0.789 310 R N -0.033 120.487 120.500 0.034 0.000 2.090 310 R HA -0.032 4.307 4.340 -0.001 0.000 0.228 310 R C 2.129 178.457 176.300 0.046 0.000 1.110 310 R CA 1.136 57.257 56.100 0.035 0.000 0.973 310 R CB -1.004 29.315 30.300 0.031 0.000 0.869 310 R HN 0.232 nan 8.270 nan 0.000 0.440 311 L N 1.122 122.379 121.223 0.058 0.000 2.056 311 L HA -0.153 4.187 4.340 -0.001 0.000 0.207 311 L C 2.563 179.477 176.870 0.073 0.000 1.078 311 L CA 1.859 56.748 54.840 0.081 0.000 0.749 311 L CB -0.451 41.672 42.059 0.106 0.000 0.901 311 L HN 0.352 nan 8.230 nan 0.000 0.433 312 E N -0.392 119.840 120.200 0.052 0.000 2.204 312 E HA -0.249 4.100 4.350 -0.001 0.000 0.194 312 E C 1.951 178.559 176.600 0.013 0.000 0.989 312 E CA 0.901 57.314 56.400 0.022 0.000 0.824 312 E CB -0.187 29.526 29.700 0.021 0.000 0.756 312 E HN 0.350 nan 8.360 nan 0.000 0.477 313 E N 1.080 121.296 120.200 0.026 0.000 2.107 313 E HA -0.212 4.138 4.350 -0.001 0.000 0.191 313 E C 2.134 178.757 176.600 0.038 0.000 0.982 313 E CA 1.644 58.059 56.400 0.026 0.000 0.809 313 E CB 0.129 29.846 29.700 0.027 0.000 0.756 313 E HN 0.533 nan 8.360 nan 0.000 0.459 314 Q N 0.019 119.852 119.800 0.054 0.000 2.269 314 Q HA -0.021 4.319 4.340 -0.001 0.000 0.201 314 Q C 2.090 178.154 176.000 0.107 0.000 0.946 314 Q CA 1.235 57.085 55.803 0.079 0.000 0.877 314 Q CB -0.527 28.260 28.738 0.081 0.000 0.963 314 Q HN 0.201 nan 8.270 nan 0.000 0.472 315 M N 0.036 119.679 119.600 0.073 0.000 2.175 315 M HA -0.103 4.377 4.480 -0.001 0.000 0.264 315 M C 0.951 177.243 176.300 -0.013 0.000 1.063 315 M CA 1.522 56.832 55.300 0.016 0.000 1.119 315 M CB -0.075 32.422 32.600 -0.172 0.000 1.377 315 M HN 0.301 nan 8.290 nan 0.000 0.415 316 N N 0.309 118.999 118.700 -0.017 0.000 2.188 316 N HA -0.157 4.582 4.740 -0.001 0.000 0.184 316 N C 1.638 177.159 175.510 0.017 0.000 1.018 316 N CA 1.282 54.321 53.050 -0.019 0.000 0.858 316 N CB -0.377 38.098 38.487 -0.019 0.000 0.989 316 N HN 0.559 nan 8.380 nan 0.000 0.426 317 Q N -0.192 119.638 119.800 0.049 0.000 2.050 317 Q HA -0.199 4.140 4.340 -0.001 0.000 0.202 317 Q C 1.906 177.961 176.000 0.093 0.000 0.980 317 Q CA 1.510 57.351 55.803 0.063 0.000 0.840 317 Q CB -0.218 28.564 28.738 0.073 0.000 0.898 317 Q HN 0.522 nan 8.270 nan 0.000 0.424 318 H N 0.199 119.300 119.070 0.052 0.000 2.293 318 H HA -0.072 4.483 4.556 -0.001 0.000 0.300 318 H C 1.906 177.289 175.328 0.091 0.000 1.082 318 H CA 1.955 58.057 56.048 0.091 0.000 1.308 318 H CB -0.013 29.837 29.762 0.146 0.000 1.375 318 H HN 0.119 nan 8.280 nan 0.000 0.495 319 M N -0.137 119.447 119.600 -0.027 0.000 2.175 319 M HA -0.125 4.355 4.480 -0.001 0.000 0.264 319 M C 1.557 177.812 176.300 -0.074 0.000 1.063 319 M CA 1.557 56.821 55.300 -0.060 0.000 1.119 319 M CB 0.009 32.608 32.600 -0.003 0.000 1.377 319 M HN 0.279 nan 8.290 nan 0.000 0.415 320 D N 0.777 121.151 120.400 -0.043 0.000 2.144 320 D HA -0.083 4.557 4.640 -0.001 0.000 0.199 320 D C 1.900 178.179 176.300 -0.034 0.000 0.984 320 D CA 1.510 55.491 54.000 -0.032 0.000 0.834 320 D CB -0.130 40.662 40.800 -0.013 0.000 0.955 320 D HN 0.335 nan 8.370 nan 0.000 0.465 321 A N 0.228 123.024 122.820 -0.040 0.000 2.119 321 A HA 0.008 4.328 4.320 -0.001 0.000 0.216 321 A C 1.209 178.778 177.584 -0.025 0.000 1.152 321 A CA 0.825 52.850 52.037 -0.020 0.000 0.708 321 A CB -0.012 18.994 19.000 0.009 0.000 0.805 321 A HN 0.199 nan 8.150 nan 0.000 0.460 322 S N -0.693 114.939 115.700 -0.113 0.000 2.080 322 S HA 0.404 4.873 4.470 -0.001 0.000 0.162 322 S C -1.879 172.599 174.600 -0.203 0.000 1.618 322 S CA -0.967 57.152 58.200 -0.135 0.000 1.200 322 S CB 0.938 63.927 63.200 -0.352 0.000 1.135 322 S HN 0.270 nan 8.310 nan 0.000 0.455 323 P HA -0.115 nan 4.420 nan 0.000 0.233 323 P C 1.295 178.558 177.300 -0.062 0.000 1.167 323 P CA 0.817 63.877 63.100 -0.067 0.000 0.770 323 P CB -0.332 31.358 31.700 -0.017 0.000 0.837 324 H N -0.738 118.291 119.070 -0.069 0.000 2.495 324 H HA 0.093 4.648 4.556 -0.001 0.000 0.287 324 H C 1.647 176.946 175.328 -0.049 0.000 1.033 324 H CA 0.544 56.561 56.048 -0.052 0.000 1.307 324 H CB -0.731 29.012 29.762 -0.031 0.000 1.401 324 H HN 0.184 nan 8.280 nan 0.000 0.555 325 I N 0.308 120.537 120.570 -0.569 0.000 2.681 325 I HA -0.081 4.089 4.170 -0.001 0.000 0.247 325 I C 0.236 176.208 176.117 -0.241 0.000 1.091 325 I CA 0.410 61.452 61.300 -0.430 0.000 1.442 325 I CB -0.131 37.433 38.000 -0.727 0.000 1.219 325 I HN 0.119 nan 8.210 nan 0.000 0.451 326 N N 0.447 118.957 118.700 -0.317 0.000 2.643 326 N HA -0.225 4.514 4.740 -0.001 0.000 0.267 326 N C 0.061 175.582 175.510 0.020 0.000 1.158 326 N CA 0.272 53.254 53.050 -0.114 0.000 0.684 326 N CB -1.314 37.130 38.487 -0.073 0.000 0.879 326 N HN 0.281 nan 8.380 nan 0.000 0.553 327 Y N -0.441 119.843 120.300 -0.026 0.000 2.181 327 Y HA 0.056 4.605 4.550 -0.001 0.000 0.288 327 Y C 2.213 178.027 175.900 -0.143 0.000 1.146 327 Y CA 1.529 59.515 58.100 -0.191 0.000 1.164 327 Y CB -0.089 38.235 38.460 -0.227 0.000 0.982 327 Y HN 0.510 nan 8.280 nan 0.000 0.515 328 G N 0.249 109.089 108.800 0.067 0.000 2.865 328 G HA2 0.347 4.307 3.960 -0.001 0.000 0.292 328 G HA3 0.347 4.307 3.960 -0.001 0.000 0.292 328 G C 1.056 175.969 174.900 0.023 0.000 0.800 328 G CA 0.238 45.339 45.100 0.001 0.000 1.838 328 G HN 0.466 nan 8.290 nan 0.000 0.535 329 G N 3.401 112.250 108.800 0.081 0.000 2.808 329 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.211 329 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.211 329 G C 0.201 175.066 174.900 -0.059 0.000 1.364 329 G CA 1.045 46.130 45.100 -0.024 0.000 0.824 329 G HN 0.479 nan 8.290 nan 0.000 0.630 330 P HA 0.038 nan 4.420 nan 0.000 0.229 330 P C 1.010 178.461 177.300 0.251 0.000 1.160 330 P CA 0.584 63.753 63.100 0.115 0.000 0.777 330 P CB -0.180 31.646 31.700 0.210 0.000 0.814 331 M N -0.529 119.141 119.600 0.116 0.000 2.207 331 M HA 0.342 4.821 4.480 -0.001 0.000 0.311 331 M C -2.221 174.129 176.300 0.084 0.000 1.127 331 M CA -1.975 53.341 55.300 0.027 0.000 1.181 331 M CB -1.383 31.108 32.600 -0.183 0.000 1.409 331 M HN -0.330 nan 8.290 nan 0.000 0.461 332 P HA -0.000 nan 4.420 nan 0.000 0.262 332 P C 0.562 177.871 177.300 0.014 0.000 1.182 332 P CA 0.108 63.252 63.100 0.073 0.000 0.761 332 P CB 0.357 32.094 31.700 0.062 0.000 0.795 333 M N 2.291 121.897 119.600 0.009 0.000 2.082 333 M HA -0.095 4.384 4.480 -0.001 0.000 0.258 333 M C 0.532 176.820 176.300 -0.019 0.000 1.069 333 M CA 1.750 57.041 55.300 -0.014 0.000 1.102 333 M CB -0.808 31.780 32.600 -0.019 0.000 1.336 333 M HN 0.056 nan 8.290 nan 0.000 0.404 334 V N 2.060 121.967 119.914 -0.012 0.000 2.347 334 V HA 0.509 4.629 4.120 -0.001 0.000 0.280 334 V C -0.154 175.930 176.094 -0.017 0.000 1.021 334 V CA -0.534 61.757 62.300 -0.015 0.000 0.847 334 V CB 1.954 33.772 31.823 -0.010 0.000 0.990 334 V HN 0.257 nan 8.190 nan 0.000 0.444 335 L N 5.489 126.695 121.223 -0.028 0.000 2.591 335 L HA 0.542 4.881 4.340 -0.001 0.000 0.257 335 L C -0.759 176.084 176.870 -0.045 0.000 0.935 335 L CA -0.556 54.260 54.840 -0.040 0.000 0.873 335 L CB 2.522 44.545 42.059 -0.059 0.000 1.397 335 L HN 0.624 nan 8.230 nan 0.000 0.414 336 R N 3.336 123.811 120.500 -0.042 0.000 2.288 336 R HA 0.451 4.791 4.340 -0.001 0.000 0.330 336 R C -0.717 175.551 176.300 -0.052 0.000 1.069 336 R CA -0.278 55.798 56.100 -0.039 0.000 0.941 336 R CB 0.640 30.923 30.300 -0.028 0.000 0.998 336 R HN 0.459 nan 8.270 nan 0.000 0.452 337 R N 0.875 121.340 120.500 -0.059 0.000 2.939 337 R HA 0.593 4.932 4.340 -0.001 0.000 0.254 337 R C -0.495 175.773 176.300 -0.054 0.000 1.123 337 R CA -0.822 55.237 56.100 -0.068 0.000 1.020 337 R CB 1.570 31.815 30.300 -0.092 0.000 1.206 337 R HN 0.422 nan 8.270 nan 0.000 0.491 338 S N -0.821 114.852 115.700 -0.044 0.000 2.851 338 S HA 0.695 5.164 4.470 -0.001 0.000 0.313 338 S C -1.799 172.818 174.600 0.028 0.000 1.163 338 S CA -0.653 57.543 58.200 -0.006 0.000 0.850 338 S CB 0.818 64.028 63.200 0.018 0.000 1.245 338 S HN 0.352 nan 8.310 nan 0.000 0.558 339 F N 0.701 120.613 119.950 -0.064 0.000 2.529 339 F HA 0.693 5.220 4.527 -0.001 0.000 0.320 339 F C 0.589 176.413 175.800 0.040 0.000 1.118 339 F CA -0.065 57.929 58.000 -0.009 0.000 0.915 339 F CB 1.629 40.652 39.000 0.038 0.000 1.161 339 F HN 0.699 nan 8.300 nan 0.000 0.445 340 G N 4.161 112.851 108.800 -0.184 0.000 3.022 340 G HA2 0.409 4.368 3.960 -0.001 0.000 0.157 340 G HA3 0.409 4.368 3.960 -0.001 0.000 0.157 340 G C -0.992 173.933 174.900 0.042 0.000 1.468 340 G CA -0.687 44.376 45.100 -0.063 0.000 1.058 340 G HN 0.531 nan 8.290 nan 0.000 0.581 341 L N 0.778 121.979 121.223 -0.036 0.000 2.337 341 L HA 0.572 4.912 4.340 -0.001 0.000 0.269 341 L C 0.885 177.739 176.870 -0.027 0.000 1.018 341 L CA 0.243 55.102 54.840 0.032 0.000 0.876 341 L CB 1.127 43.198 42.059 0.021 0.000 1.236 341 L HN 0.947 nan 8.230 nan 0.000 0.436 342 G N 1.587 110.404 108.800 0.028 0.000 2.480 342 G HA2 0.044 4.003 3.960 -0.001 0.000 0.193 342 G HA3 0.044 4.003 3.960 -0.001 0.000 0.193 342 G C 0.177 175.106 174.900 0.049 0.000 1.004 342 G CA -0.180 44.959 45.100 0.065 0.000 0.696 342 G HN 0.997 nan 8.290 nan 0.000 0.478 343 G N -0.812 107.744 108.800 -0.407 0.000 2.427 343 G HA2 0.547 4.506 3.960 -0.001 0.000 0.306 343 G HA3 0.547 4.506 3.960 -0.001 0.000 0.306 343 G C -1.182 173.045 174.900 -1.121 0.000 1.280 343 G CA -0.368 44.388 45.100 -0.573 0.000 0.837 343 G HN 0.683 nan 8.290 nan 0.000 0.482 344 I N 0.744 121.051 120.570 -0.438 0.000 2.519 344 I HA 0.364 4.533 4.170 -0.001 0.000 0.287 344 I C -0.089 175.871 176.117 -0.262 0.000 1.047 344 I CA -0.195 60.920 61.300 -0.307 0.000 1.381 344 I CB 1.117 39.074 38.000 -0.072 0.000 1.417 344 I HN 0.169 nan 8.210 nan 0.000 0.540 345 I N 5.058 125.512 120.570 -0.193 0.000 2.378 345 I HA 0.389 4.559 4.170 -0.001 0.000 0.291 345 I C 0.281 176.347 176.117 -0.086 0.000 0.992 345 I CA -0.693 60.540 61.300 -0.113 0.000 1.154 345 I CB 1.748 39.708 38.000 -0.068 0.000 1.315 345 I HN 0.594 nan 8.210 nan 0.000 0.448 346 A N 6.951 129.719 122.820 -0.087 0.000 2.451 346 A HA 0.362 4.682 4.320 -0.001 0.000 0.266 346 A C 0.677 178.226 177.584 -0.059 0.000 1.119 346 A CA -0.156 51.822 52.037 -0.098 0.000 0.786 346 A CB 0.082 18.993 19.000 -0.149 0.000 1.061 346 A HN 0.875 nan 8.150 nan 0.000 0.503 347 L N 1.839 123.032 121.223 -0.051 0.000 2.612 347 L HA 0.148 4.487 4.340 -0.001 0.000 0.230 347 L C 0.680 177.532 176.870 -0.030 0.000 1.140 347 L CA 0.415 55.237 54.840 -0.029 0.000 0.896 347 L CB -0.585 41.460 42.059 -0.022 0.000 1.065 347 L HN 0.928 nan 8.230 nan 0.000 0.447 348 E N -2.317 117.854 120.200 -0.048 0.000 2.388 348 E HA 0.172 4.521 4.350 -0.001 0.000 0.281 348 E C -1.571 174.987 176.600 -0.070 0.000 1.046 348 E CA -0.974 55.399 56.400 -0.044 0.000 0.825 348 E CB 0.848 30.526 29.700 -0.037 0.000 1.243 348 E HN -0.219 nan 8.360 nan 0.000 0.438 349 D N 1.899 122.268 120.400 -0.052 0.000 2.531 349 D HA 0.003 4.642 4.640 -0.001 0.000 0.239 349 D C 0.947 177.194 176.300 -0.089 0.000 1.144 349 D CA 0.103 54.063 54.000 -0.066 0.000 0.869 349 D CB 0.802 41.591 40.800 -0.020 0.000 1.160 349 D HN 0.348 nan 8.370 nan 0.000 0.484 350 L N 1.818 122.931 121.223 -0.182 0.000 2.141 350 L HA -0.084 4.255 4.340 -0.001 0.000 0.209 350 L C 1.033 177.926 176.870 0.039 0.000 1.094 350 L CA 1.593 56.314 54.840 -0.199 0.000 0.763 350 L CB -0.221 41.441 42.059 -0.662 0.000 0.908 350 L HN 0.401 nan 8.230 nan 0.000 0.437 351 D N -1.397 119.056 120.400 0.088 0.000 3.250 351 D HA 0.365 5.005 4.640 -0.001 0.000 0.252 351 D C 0.585 176.946 176.300 0.102 0.000 1.342 351 D CA 0.636 54.723 54.000 0.145 0.000 0.807 351 D CB -0.210 40.754 40.800 0.272 0.000 1.449 351 D HN 0.186 nan 8.370 nan 0.000 0.610 352 G N 2.325 111.161 108.800 0.061 0.000 2.611 352 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.301 352 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.301 352 G C 0.773 175.711 174.900 0.063 0.000 1.233 352 G CA 0.651 45.783 45.100 0.054 0.000 0.993 352 G HN 0.413 nan 8.290 nan 0.000 0.553 353 E N 1.449 121.695 120.200 0.076 0.000 2.479 353 E HA 0.184 4.534 4.350 -0.001 0.000 0.193 353 E C 1.981 178.663 176.600 0.137 0.000 1.049 353 E CA 0.309 56.769 56.400 0.099 0.000 0.870 353 E CB 0.083 29.836 29.700 0.088 0.000 0.944 353 E HN 0.389 nan 8.360 nan 0.000 0.492 354 N N -0.416 118.362 118.700 0.130 0.000 2.463 354 N HA -0.042 4.697 4.740 -0.001 0.000 0.181 354 N C -0.034 175.558 175.510 0.137 0.000 1.078 354 N CA 0.527 53.664 53.050 0.144 0.000 0.902 354 N CB 0.285 38.850 38.487 0.131 0.000 0.970 354 N HN 0.177 nan 8.380 nan 0.000 0.451 355 W N 0.670 121.838 121.300 -0.220 0.000 3.631 355 W HA 0.364 5.023 4.660 -0.001 0.000 0.399 355 W C -0.769 175.321 176.519 -0.715 0.000 1.241 355 W CA -0.869 56.059 57.345 -0.694 0.000 1.270 355 W CB -0.052 29.040 29.460 -0.612 0.000 1.515 355 W HN -0.465 nan 8.180 nan 0.000 0.638 356 R N 2.839 122.763 120.500 -0.959 0.000 2.537 356 R HA 0.233 4.573 4.340 -0.001 0.000 0.280 356 R C 0.148 176.282 176.300 -0.277 0.000 1.058 356 R CA -0.344 55.371 56.100 -0.641 0.000 1.057 356 R CB 0.356 30.159 30.300 -0.828 0.000 0.973 356 R HN 0.071 nan 8.270 nan 0.000 0.438 357 R N 1.999 122.457 120.500 -0.070 0.000 2.549 357 R HA 0.163 4.502 4.340 -0.001 0.000 0.267 357 R C 0.240 176.511 176.300 -0.047 0.000 1.045 357 R CA -0.840 55.243 56.100 -0.028 0.000 1.115 357 R CB 0.487 30.810 30.300 0.038 0.000 1.121 357 R HN 0.497 nan 8.270 nan 0.000 0.543 358 K N 0.269 120.650 120.400 -0.032 0.000 2.527 358 K HA -0.027 4.293 4.320 -0.001 0.000 0.278 358 K C 0.517 177.118 176.600 0.003 0.000 0.981 358 K CA 1.469 57.742 56.287 -0.024 0.000 1.009 358 K CB 0.067 32.560 32.500 -0.012 0.000 0.895 358 K HN 0.772 nan 8.250 nan 0.000 0.493 359 G N 2.188 110.999 108.800 0.019 0.000 2.136 359 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.242 359 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.242 359 G C -0.196 174.802 174.900 0.164 0.000 0.989 359 G CA 0.376 45.523 45.100 0.078 0.000 0.682 359 G HN 0.823 nan 8.290 nan 0.000 0.522 360 S N -0.509 115.254 115.700 0.105 0.000 2.537 360 S HA 0.773 5.242 4.470 -0.001 0.000 0.275 360 S C -0.027 174.655 174.600 0.138 0.000 1.272 360 S CA -0.840 57.462 58.200 0.170 0.000 1.050 360 S CB 2.690 65.927 63.200 0.061 0.000 0.961 360 S HN 0.971 nan 8.310 nan 0.000 0.496 361 L N 2.209 123.575 121.223 0.238 0.000 2.360 361 L HA 0.813 5.152 4.340 -0.001 0.000 0.271 361 L C 0.132 176.970 176.870 -0.053 0.000 1.057 361 L CA 0.572 55.420 54.840 0.013 0.000 0.803 361 L CB 1.907 43.849 42.059 -0.195 0.000 1.207 361 L HN 1.042 nan 8.230 nan 0.000 0.445 362 T N 3.212 117.546 114.554 -0.366 0.000 3.087 362 T HA 0.545 4.894 4.350 -0.001 0.000 0.351 362 T C -1.571 172.653 174.700 -0.793 0.000 1.520 362 T CA -0.295 61.337 62.100 -0.780 0.000 1.111 362 T CB 0.230 68.871 68.868 -0.377 0.000 1.353 362 T HN 0.451 nan 8.240 nan 0.000 0.481 363 F N 1.139 120.164 119.950 -1.541 0.000 2.831 363 F HA 0.759 5.285 4.527 -0.001 0.000 0.318 363 F C -0.031 175.415 175.800 -0.591 0.000 1.174 363 F CA 0.154 57.748 58.000 -0.677 0.000 0.918 363 F CB 1.712 40.623 39.000 -0.147 0.000 1.364 363 F HN 0.885 nan 8.300 nan 0.000 0.475 364 G N -0.335 108.280 108.800 -0.308 0.000 2.866 364 G HA2 0.598 4.557 3.960 -0.001 0.000 0.289 364 G HA3 0.598 4.557 3.960 -0.001 0.000 0.289 364 G C -1.635 173.241 174.900 -0.040 0.000 1.396 364 G CA -0.437 44.617 45.100 -0.078 0.000 0.848 364 G HN 0.971 nan 8.290 nan 0.000 0.515 365 G N -1.666 107.130 108.800 -0.007 0.000 2.563 365 G HA2 0.557 4.516 3.960 -0.001 0.000 0.302 365 G HA3 0.557 4.516 3.960 -0.001 0.000 0.302 365 G C 0.981 175.893 174.900 0.020 0.000 1.301 365 G CA 0.567 45.656 45.100 -0.019 0.000 0.965 365 G HN 1.279 nan 8.290 nan 0.000 0.480 366 G N 1.113 109.914 108.800 0.002 0.000 2.649 366 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.220 366 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.220 366 G C -0.714 174.319 174.900 0.221 0.000 1.189 366 G CA 1.173 46.327 45.100 0.091 0.000 0.777 366 G HN 0.549 nan 8.290 nan 0.000 0.602 367 P HA 0.129 nan 4.420 nan 0.000 0.277 367 P C -0.181 177.205 177.300 0.143 0.000 1.617 367 P CA -0.127 63.044 63.100 0.119 0.000 0.829 367 P CB -0.684 31.067 31.700 0.085 0.000 1.774 368 N N -0.961 117.875 118.700 0.228 0.000 2.721 368 N HA -0.184 4.555 4.740 -0.001 0.000 0.249 368 N C -0.233 175.401 175.510 0.207 0.000 1.072 368 N CA 0.723 53.824 53.050 0.086 0.000 0.710 368 N CB -1.404 36.910 38.487 -0.287 0.000 0.993 368 N HN 0.390 nan 8.380 nan 0.000 0.547 369 I N 0.734 121.429 120.570 0.208 0.000 2.371 369 I HA 0.239 4.409 4.170 -0.001 0.000 0.290 369 I C 0.615 176.862 176.117 0.216 0.000 1.028 369 I CA -0.381 60.933 61.300 0.024 0.000 1.345 369 I CB 1.597 39.377 38.000 -0.367 0.000 1.407 369 I HN -0.128 nan 8.210 nan 0.000 0.501 370 V N 8.366 128.422 119.914 0.237 0.000 2.569 370 V HA 0.542 4.661 4.120 -0.001 0.000 0.301 370 V C -1.114 175.180 176.094 0.333 0.000 1.044 370 V CA -0.325 62.122 62.300 0.245 0.000 0.874 370 V CB 1.516 33.474 31.823 0.225 0.000 1.002 370 V HN 0.834 nan 8.190 nan 0.000 0.424 371 W N 5.778 127.248 121.300 0.283 0.000 2.647 371 W HA 0.886 5.545 4.660 -0.001 0.000 0.353 371 W C -1.211 175.468 176.519 0.267 0.000 1.080 371 W CA -0.759 56.777 57.345 0.318 0.000 1.208 371 W CB 1.646 31.349 29.460 0.405 0.000 1.396 371 W HN 0.790 nan 8.180 nan 0.000 0.573 372 Q N 1.335 121.484 119.800 0.582 0.000 2.386 372 Q HA 0.552 4.891 4.340 -0.001 0.000 0.274 372 Q C -2.033 174.268 176.000 0.502 0.000 1.011 372 Q CA -0.696 55.349 55.803 0.404 0.000 0.867 372 Q CB 2.080 30.917 28.738 0.165 0.000 1.409 372 Q HN 0.365 nan 8.270 nan 0.000 0.395 373 I N 2.068 122.944 120.570 0.509 0.000 2.406 373 I HA 0.466 4.635 4.170 -0.001 0.000 0.290 373 I C -0.890 175.443 176.117 0.361 0.000 0.999 373 I CA -0.524 61.042 61.300 0.443 0.000 1.124 373 I CB 1.588 39.943 38.000 0.591 0.000 1.289 373 I HN 0.879 nan 8.210 nan 0.000 0.441 374 D N 8.371 128.890 120.400 0.197 0.000 2.412 374 D HA 0.360 4.999 4.640 -0.001 0.000 0.276 374 D C -1.943 174.357 176.300 0.001 0.000 1.196 374 D CA -1.882 52.189 54.000 0.118 0.000 0.905 374 D CB 1.908 42.805 40.800 0.162 0.000 1.081 374 D HN 0.084 nan 8.370 nan 0.000 0.502 375 P HA -0.162 nan 4.420 nan 0.000 0.216 375 P C 1.300 178.546 177.300 -0.090 0.000 1.153 375 P CA 1.245 64.237 63.100 -0.180 0.000 0.858 375 P CB 0.504 31.979 31.700 -0.375 0.000 0.789 376 K N -0.630 119.739 120.400 -0.051 0.000 2.103 376 K HA 0.001 4.321 4.320 -0.001 0.000 0.204 376 K C 1.955 178.566 176.600 0.019 0.000 1.052 376 K CA 1.253 57.532 56.287 -0.014 0.000 0.945 376 K CB -0.546 31.955 32.500 0.000 0.000 0.722 376 K HN -0.047 nan 8.250 nan 0.000 0.443 377 A N -0.113 122.726 122.820 0.032 0.000 2.119 377 A HA 0.168 4.487 4.320 -0.001 0.000 0.216 377 A C 1.395 178.952 177.584 -0.045 0.000 1.152 377 A CA 0.917 52.975 52.037 0.035 0.000 0.708 377 A CB -0.491 18.559 19.000 0.084 0.000 0.805 377 A HN 0.501 nan 8.150 nan 0.000 0.460 378 G N -1.533 107.230 108.800 -0.062 0.000 2.160 378 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.244 378 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.244 378 G C -0.141 174.645 174.900 -0.191 0.000 1.022 378 G CA 0.534 45.589 45.100 -0.076 0.000 0.741 378 G HN 0.522 nan 8.290 nan 0.000 0.508 379 L N -0.474 120.609 121.223 -0.234 0.000 2.388 379 L HA 0.771 5.110 4.340 -0.001 0.000 0.264 379 L C 0.650 177.474 176.870 -0.077 0.000 0.998 379 L CA -0.970 53.688 54.840 -0.303 0.000 0.817 379 L CB 2.446 44.119 42.059 -0.642 0.000 1.338 379 L HN 0.546 nan 8.230 nan 0.000 0.414 380 C N -0.543 118.757 119.300 0.001 0.000 2.563 380 C HA 0.993 5.452 4.460 -0.001 0.000 0.314 380 C C 0.015 175.104 174.990 0.166 0.000 1.199 380 C CA -0.565 58.539 59.018 0.143 0.000 1.564 380 C CB 0.994 28.855 27.740 0.201 0.000 2.173 380 C HN 0.886 nan 8.230 nan 0.000 0.485 381 T N 0.750 115.470 114.554 0.277 0.000 2.900 381 T HA 0.746 5.095 4.350 -0.001 0.000 0.295 381 T C -1.228 173.766 174.700 0.490 0.000 1.044 381 T CA -0.522 61.798 62.100 0.368 0.000 0.995 381 T CB 1.666 70.724 68.868 0.316 0.000 1.072 381 T HN 1.122 nan 8.240 nan 0.000 0.473 382 L N 1.917 123.466 121.223 0.544 0.000 2.404 382 L HA 0.797 5.137 4.340 -0.001 0.000 0.272 382 L C -0.705 176.419 176.870 0.423 0.000 0.980 382 L CA -0.742 54.402 54.840 0.506 0.000 0.836 382 L CB 1.352 43.689 42.059 0.464 0.000 1.238 382 L HN 1.091 nan 8.230 nan 0.000 0.408 383 A N 5.054 128.118 122.820 0.407 0.000 2.256 383 A HA 0.619 4.938 4.320 -0.001 0.000 0.317 383 A C -1.292 176.435 177.584 0.239 0.000 1.318 383 A CA -0.242 51.951 52.037 0.259 0.000 0.894 383 A CB 0.016 19.282 19.000 0.444 0.000 1.165 383 A HN 0.615 nan 8.150 nan 0.000 0.525 384 F N 2.831 122.743 119.950 -0.062 0.000 2.426 384 F HA 0.718 5.244 4.527 -0.001 0.000 0.348 384 F C -0.957 174.704 175.800 -0.232 0.000 1.124 384 F CA -0.365 57.614 58.000 -0.036 0.000 1.008 384 F CB 1.014 39.988 39.000 -0.043 0.000 1.139 384 F HN 0.537 nan 8.300 nan 0.000 0.452 385 F N 2.429 122.470 119.950 0.151 0.000 2.631 385 F HA 0.472 4.999 4.527 -0.001 0.000 0.328 385 F C -0.242 175.648 175.800 0.151 0.000 1.067 385 F CA -0.766 57.335 58.000 0.169 0.000 0.969 385 F CB 1.742 40.783 39.000 0.068 0.000 1.332 385 F HN 0.159 nan 8.300 nan 0.000 0.490 386 Q N 2.480 122.497 119.800 0.362 0.000 2.928 386 Q HA 0.370 4.709 4.340 -0.001 0.000 0.353 386 Q C -1.621 174.483 176.000 0.172 0.000 0.870 386 Q CA -0.161 55.784 55.803 0.237 0.000 0.963 386 Q CB 1.777 30.651 28.738 0.227 0.000 1.419 386 Q HN 0.550 nan 8.270 nan 0.000 0.396 387 L N 0.251 121.558 121.223 0.140 0.000 2.439 387 L HA 0.468 4.808 4.340 -0.001 0.000 0.270 387 L C -0.822 176.040 176.870 -0.013 0.000 0.972 387 L CA -0.136 54.731 54.840 0.045 0.000 0.836 387 L CB 1.694 43.755 42.059 0.003 0.000 1.255 387 L HN -0.025 nan 8.230 nan 0.000 0.404 388 E N 5.563 125.741 120.200 -0.036 0.000 2.212 388 E HA 0.542 4.892 4.350 -0.001 0.000 0.270 388 E C -2.576 173.822 176.600 -0.336 0.000 0.956 388 E CA -1.731 54.633 56.400 -0.060 0.000 0.825 388 E CB 1.708 31.468 29.700 0.100 0.000 1.167 388 E HN 0.383 nan 8.360 nan 0.000 0.400 389 P HA 0.075 nan 4.420 nan 0.000 0.278 389 P C 0.011 177.305 177.300 -0.010 0.000 1.266 389 P CA -0.632 62.442 63.100 -0.043 0.000 0.807 389 P CB 0.891 32.587 31.700 -0.006 0.000 1.094 390 W N 1.867 123.112 121.300 -0.092 0.000 2.123 390 W HA -0.032 4.628 4.660 -0.001 0.000 0.351 390 W C 0.443 176.880 176.519 -0.137 0.000 1.292 390 W CA 0.779 58.055 57.345 -0.115 0.000 1.263 390 W CB -0.324 29.076 29.460 -0.100 0.000 1.165 390 W HN 0.645 nan 8.180 nan 0.000 0.590 391 N N 2.586 120.502 118.700 -1.307 0.000 2.776 391 N HA -0.275 4.465 4.740 -0.001 0.000 0.249 391 N C -0.931 174.260 175.510 -0.531 0.000 1.111 391 N CA 1.468 53.947 53.050 -0.951 0.000 0.711 391 N CB -1.789 36.376 38.487 -0.536 0.000 1.065 391 N HN 0.548 nan 8.380 nan 0.000 0.556 392 D N -0.566 119.522 120.400 -0.519 0.000 2.424 392 D HA 0.187 4.827 4.640 -0.001 0.000 0.244 392 D C -1.124 174.957 176.300 -0.365 0.000 1.134 392 D CA -1.383 52.388 54.000 -0.381 0.000 0.881 392 D CB 0.947 41.515 40.800 -0.385 0.000 1.191 392 D HN 0.123 nan 8.370 nan 0.000 0.445 393 P HA -0.100 nan 4.420 nan 0.000 0.218 393 P C 1.443 178.598 177.300 -0.241 0.000 1.152 393 P CA 0.703 63.663 63.100 -0.233 0.000 0.826 393 P CB -0.082 31.514 31.700 -0.174 0.000 0.790 394 V N -2.661 117.100 119.914 -0.255 0.000 2.453 394 V HA -0.178 3.941 4.120 -0.001 0.000 0.247 394 V C 2.098 177.983 176.094 -0.348 0.000 1.048 394 V CA 1.685 63.829 62.300 -0.260 0.000 1.049 394 V CB -1.798 29.890 31.823 -0.225 0.000 0.672 394 V HN 0.078 nan 8.190 nan 0.000 0.457 395 C N 0.530 119.532 119.300 -0.496 0.000 2.432 395 C HA -0.083 4.376 4.460 -0.001 0.000 0.277 395 C C 2.948 177.663 174.990 -0.459 0.000 1.249 395 C CA 1.817 60.362 59.018 -0.788 0.000 1.725 395 C CB -1.338 25.738 27.740 -1.108 0.000 2.028 395 C HN 0.734 nan 8.230 nan 0.000 0.477 396 R N 0.846 121.115 120.500 -0.384 0.000 2.105 396 R HA -0.168 4.172 4.340 -0.001 0.000 0.239 396 R C 1.661 177.879 176.300 -0.137 0.000 1.135 396 R CA 2.240 58.187 56.100 -0.254 0.000 0.967 396 R CB -0.428 29.705 30.300 -0.278 0.000 0.861 396 R HN 0.519 nan 8.270 nan 0.000 0.442 397 D N -0.461 119.840 120.400 -0.165 0.000 2.120 397 D HA -0.088 4.552 4.640 -0.001 0.000 0.202 397 D C 1.703 177.954 176.300 -0.082 0.000 0.972 397 D CA 0.735 54.659 54.000 -0.125 0.000 0.837 397 D CB 0.089 40.797 40.800 -0.153 0.000 0.989 397 D HN 0.087 nan 8.370 nan 0.000 0.469 398 L N 0.521 121.663 121.223 -0.135 0.000 2.012 398 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 398 L C 2.496 179.529 176.870 0.273 0.000 1.073 398 L CA 1.629 56.386 54.840 -0.138 0.000 0.748 398 L CB -1.275 40.448 42.059 -0.559 0.000 0.891 398 L HN 0.095 nan 8.230 nan 0.000 0.431 399 T N -1.300 113.449 114.554 0.325 0.000 2.759 399 T HA -0.245 4.104 4.350 -0.001 0.000 0.269 399 T C 2.121 177.069 174.700 0.414 0.000 1.042 399 T CA 1.387 63.792 62.100 0.507 0.000 1.140 399 T CB -0.156 68.941 68.868 0.381 0.000 0.864 399 T HN 0.204 nan 8.240 nan 0.000 0.455 400 R N 0.597 121.227 120.500 0.217 0.000 2.070 400 R HA -0.120 4.220 4.340 -0.001 0.000 0.233 400 R C 2.865 179.246 176.300 0.134 0.000 1.137 400 R CA 1.968 58.141 56.100 0.123 0.000 0.945 400 R CB -0.482 29.814 30.300 -0.006 0.000 0.845 400 R HN 0.571 nan 8.270 nan 0.000 0.430 401 T N -1.481 113.146 114.554 0.122 0.000 2.951 401 T HA -0.136 4.213 4.350 -0.001 0.000 0.268 401 T C 1.644 176.496 174.700 0.252 0.000 1.073 401 T CA 0.904 63.072 62.100 0.115 0.000 1.134 401 T CB -0.417 68.500 68.868 0.081 0.000 0.884 401 T HN 0.240 nan 8.240 nan 0.000 0.479 402 F N 2.826 122.928 119.950 0.254 0.000 2.046 402 F HA -0.014 4.513 4.527 -0.001 0.000 0.297 402 F C 2.219 178.133 175.800 0.190 0.000 1.123 402 F CA 1.624 59.774 58.000 0.250 0.000 1.199 402 F CB -0.692 38.504 39.000 0.327 0.000 0.972 402 F HN 0.182 nan 8.300 nan 0.000 0.474 403 E N -0.900 119.164 120.200 -0.225 0.000 2.077 403 E HA -0.262 4.088 4.350 -0.001 0.000 0.193 403 E C 2.036 178.532 176.600 -0.174 0.000 0.989 403 E CA 1.730 57.971 56.400 -0.264 0.000 0.800 403 E CB -0.492 29.267 29.700 0.099 0.000 0.746 403 E HN 0.605 nan 8.360 nan 0.000 0.452 404 H N 0.172 119.062 119.070 -0.301 0.000 2.387 404 H HA -0.095 4.461 4.556 -0.001 0.000 0.299 404 H C 1.988 177.256 175.328 -0.100 0.000 1.099 404 H CA 1.542 57.404 56.048 -0.309 0.000 1.315 404 H CB -0.049 29.475 29.762 -0.396 0.000 1.380 404 H HN 0.207 nan 8.280 nan 0.000 0.513 405 A N 0.649 123.487 122.820 0.031 0.000 1.872 405 A HA -0.093 4.226 4.320 -0.001 0.000 0.214 405 A C 2.228 179.793 177.584 -0.031 0.000 1.187 405 A CA 1.644 53.694 52.037 0.021 0.000 0.614 405 A CB -0.570 18.463 19.000 0.055 0.000 0.826 405 A HN 0.498 nan 8.150 nan 0.000 0.442 406 I N -4.277 116.218 120.570 -0.125 0.000 2.761 406 I HA -0.010 4.160 4.170 -0.001 0.000 0.261 406 I C 2.034 178.100 176.117 -0.085 0.000 1.198 406 I CA 1.069 62.258 61.300 -0.184 0.000 1.482 406 I CB -0.730 37.055 38.000 -0.358 0.000 1.100 406 I HN 0.242 nan 8.210 nan 0.000 0.445 407 Y N 1.417 121.654 120.300 -0.105 0.000 2.293 407 Y HA 0.004 4.553 4.550 -0.001 0.000 0.291 407 Y C 2.699 178.628 175.900 0.048 0.000 1.137 407 Y CA 1.533 59.626 58.100 -0.012 0.000 1.202 407 Y CB -0.239 38.222 38.460 0.002 0.000 0.990 407 Y HN 0.293 nan 8.280 nan 0.000 0.537 408 A N -0.587 122.329 122.820 0.159 0.000 1.935 408 A HA -0.165 4.154 4.320 -0.001 0.000 0.214 408 A C 2.104 179.730 177.584 0.070 0.000 1.178 408 A CA 1.271 53.373 52.037 0.108 0.000 0.640 408 A CB -0.575 18.472 19.000 0.078 0.000 0.825 408 A HN 0.475 nan 8.150 nan 0.000 0.447 409 Q N -1.595 118.232 119.800 0.045 0.000 2.016 409 Q HA -0.233 4.107 4.340 -0.001 0.000 0.200 409 Q C 1.958 177.981 176.000 0.037 0.000 0.978 409 Q CA 1.989 57.805 55.803 0.022 0.000 0.833 409 Q CB -0.379 28.350 28.738 -0.015 0.000 0.895 409 Q HN 0.709 nan 8.270 nan 0.000 0.427 410 Y N 1.440 121.696 120.300 -0.073 0.000 2.114 410 Y HA -0.328 4.222 4.550 -0.001 0.000 0.282 410 Y C 2.316 178.189 175.900 -0.046 0.000 1.165 410 Y CA 2.649 60.702 58.100 -0.080 0.000 1.148 410 Y CB -0.062 38.313 38.460 -0.142 0.000 0.972 410 Y HN 0.342 nan 8.280 nan 0.000 0.504 411 Q N -0.761 119.050 119.800 0.019 0.000 2.389 411 Q HA 0.026 4.365 4.340 -0.001 0.000 0.201 411 Q C 0.487 176.464 176.000 -0.038 0.000 0.956 411 Q CA 0.152 55.928 55.803 -0.046 0.000 0.871 411 Q CB -0.429 28.384 28.738 0.124 0.000 0.990 411 Q HN 0.351 nan 8.270 nan 0.000 0.554 412 Q N 1.764 121.573 119.800 0.015 0.000 2.513 412 Q HA 0.408 4.748 4.340 -0.001 0.000 0.227 412 Q C -0.226 175.769 176.000 -0.008 0.000 1.257 412 Q CA 0.644 56.453 55.803 0.010 0.000 0.915 412 Q CB 0.410 29.168 28.738 0.033 0.000 1.507 412 Q HN 0.545 nan 8.270 nan 0.000 0.543 413 G N 0.000 108.783 108.800 -0.029 0.000 5.446 413 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 413 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 413 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 413 G HN 0.000 nan 8.290 nan 0.000 0.925