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_D 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 RLRYDXXXXX DATA SEQUENCE XXXXXXCFGG 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 0.057 0.000 1.274 10 A CA 0.000 52.090 52.037 0.088 0.000 0.836 10 A CB 0.000 19.081 19.000 0.134 0.000 0.831 11 A N -0.448 122.397 122.820 0.040 0.000 2.346 11 A HA 0.474 4.813 4.320 0.031 0.000 0.255 11 A C 0.559 178.162 177.584 0.033 0.000 1.113 11 A CA 0.928 52.980 52.037 0.025 0.000 0.798 11 A CB -0.427 18.576 19.000 0.005 0.000 1.073 11 A HN 0.762 nan 8.150 nan 0.000 0.502 12 D N 0.037 120.453 120.400 0.026 0.000 2.097 12 D HA -0.039 4.620 4.640 0.031 0.000 0.197 12 D C -0.957 175.362 176.300 0.031 0.000 0.984 12 D CA 2.071 56.087 54.000 0.027 0.000 0.826 12 D CB -1.166 39.646 40.800 0.020 0.000 0.973 12 D HN 0.423 nan 8.370 nan 0.000 0.460 13 P HA -0.020 nan 4.420 nan 0.000 0.222 13 P C 1.436 178.766 177.300 0.049 0.000 1.153 13 P CA 0.521 63.641 63.100 0.032 0.000 0.798 13 P CB 0.206 31.922 31.700 0.027 0.000 0.796 14 V N 0.451 120.390 119.914 0.042 0.000 2.379 14 V HA -0.172 3.967 4.120 0.031 0.000 0.245 14 V C 2.587 178.750 176.094 0.114 0.000 1.044 14 V CA 2.020 64.355 62.300 0.059 0.000 1.036 14 V CB -1.419 30.399 31.823 -0.008 0.000 0.664 14 V HN 0.027 nan 8.190 nan 0.000 0.453 15 V N -1.705 118.267 119.914 0.097 0.000 2.594 15 V HA -0.186 3.953 4.120 0.031 0.000 0.253 15 V C 2.123 178.276 176.094 0.099 0.000 1.069 15 V CA 1.721 64.085 62.300 0.107 0.000 1.082 15 V CB -0.877 30.994 31.823 0.081 0.000 0.680 15 V HN 0.440 nan 8.190 nan 0.000 0.469 16 L N -0.694 120.578 121.223 0.081 0.000 2.049 16 L HA -0.042 4.317 4.340 0.031 0.000 0.203 16 L C 2.792 179.718 176.870 0.093 0.000 1.074 16 L CA 2.073 56.955 54.840 0.070 0.000 0.749 16 L CB -0.643 41.444 42.059 0.047 0.000 0.907 16 L HN 0.308 nan 8.230 nan 0.000 0.439 17 M N 0.355 120.026 119.600 0.119 0.000 2.106 17 M HA -0.260 4.239 4.480 0.031 0.000 0.259 17 M C 1.985 178.412 176.300 0.211 0.000 1.068 17 M CA 1.988 57.399 55.300 0.184 0.000 1.100 17 M CB -0.406 32.323 32.600 0.215 0.000 1.351 17 M HN 0.286 nan 8.290 nan 0.000 0.404 18 E N -0.178 120.123 120.200 0.167 0.000 2.085 18 E HA -0.199 4.169 4.350 0.031 0.000 0.194 18 E C 1.847 178.500 176.600 0.088 0.000 0.994 18 E CA 2.254 58.745 56.400 0.150 0.000 0.801 18 E CB -0.227 29.636 29.700 0.270 0.000 0.743 18 E HN 0.748 nan 8.360 nan 0.000 0.453 19 T N -1.008 113.607 114.554 0.102 0.000 2.915 19 T HA 0.013 4.382 4.350 0.031 0.000 0.269 19 T C 2.042 176.765 174.700 0.039 0.000 1.071 19 T CA 0.846 62.988 62.100 0.069 0.000 1.132 19 T CB -0.134 68.772 68.868 0.063 0.000 0.878 19 T HN 0.155 nan 8.240 nan 0.000 0.479 20 A N 1.026 123.884 122.820 0.063 0.000 1.883 20 A HA 0.075 4.414 4.320 0.031 0.000 0.217 20 A C 2.039 179.598 177.584 -0.043 0.000 1.186 20 A CA 1.306 53.360 52.037 0.028 0.000 0.624 20 A CB -1.198 17.845 19.000 0.073 0.000 0.822 20 A HN 0.527 nan 8.150 nan 0.000 0.444 21 F N -0.529 119.248 119.950 -0.288 0.000 2.102 21 F HA -0.135 4.411 4.527 0.031 0.000 0.298 21 F C 2.701 178.257 175.800 -0.407 0.000 1.105 21 F CA 1.702 59.401 58.000 -0.503 0.000 1.239 21 F CB -0.165 38.087 39.000 -1.246 0.000 0.991 21 F HN 0.082 nan 8.300 nan 0.000 0.474 22 R N 0.092 120.503 120.500 -0.148 0.000 2.120 22 R HA -0.172 4.187 4.340 0.031 0.000 0.234 22 R C 2.125 178.431 176.300 0.010 0.000 1.123 22 R CA 1.260 57.364 56.100 0.005 0.000 0.975 22 R CB -0.273 30.089 30.300 0.103 0.000 0.866 22 R HN 0.221 nan 8.270 nan 0.000 0.446 23 K N 0.187 120.578 120.400 -0.015 0.000 2.228 23 K HA -0.012 4.327 4.320 0.031 0.000 0.202 23 K C 1.892 178.471 176.600 -0.035 0.000 1.051 23 K CA 0.887 57.165 56.287 -0.015 0.000 0.960 23 K CB 0.095 32.584 32.500 -0.017 0.000 0.743 23 K HN 0.117 nan 8.250 nan 0.000 0.458 24 A N 0.453 123.230 122.820 -0.073 0.000 1.930 24 A HA -0.084 4.254 4.320 0.031 0.000 0.217 24 A C 2.118 179.680 177.584 -0.036 0.000 1.175 24 A CA 1.248 53.233 52.037 -0.086 0.000 0.627 24 A CB -0.389 18.508 19.000 -0.172 0.000 0.815 24 A HN 0.134 nan 8.150 nan 0.000 0.443 25 V N 0.136 120.047 119.914 -0.006 0.000 2.323 25 V HA -0.216 3.922 4.120 0.031 0.000 0.244 25 V C 2.517 178.632 176.094 0.035 0.000 1.041 25 V CA 2.208 64.532 62.300 0.041 0.000 1.025 25 V CB -0.576 31.303 31.823 0.092 0.000 0.656 25 V HN 0.634 nan 8.190 nan 0.000 0.451 26 K N 0.809 121.227 120.400 0.030 0.000 2.103 26 K HA -0.165 4.173 4.320 0.031 0.000 0.207 26 K C 1.888 178.496 176.600 0.014 0.000 1.048 26 K CA 1.847 58.150 56.287 0.026 0.000 0.930 26 K CB -0.177 32.339 32.500 0.025 0.000 0.716 26 K HN 0.615 nan 8.250 nan 0.000 0.444 27 S N -0.002 115.699 115.700 0.002 0.000 2.679 27 S HA 0.183 4.672 4.470 0.031 0.000 0.233 27 S C 0.189 174.786 174.600 -0.005 0.000 0.951 27 S CA -0.243 57.955 58.200 -0.005 0.000 0.973 27 S CB 0.293 63.483 63.200 -0.017 0.000 0.778 27 S HN 0.300 nan 8.310 nan 0.000 0.477 28 R N 0.207 120.710 120.500 0.005 0.000 3.953 28 R HA -0.188 4.171 4.340 0.031 0.000 0.340 28 R C 1.122 177.421 176.300 -0.001 0.000 1.195 28 R CA 1.327 57.433 56.100 0.010 0.000 0.929 28 R CB -2.595 27.712 30.300 0.011 0.000 1.402 28 R HN 0.686 nan 8.270 nan 0.000 0.540 29 Q N -0.276 119.514 119.800 -0.017 0.000 2.020 29 Q HA 0.069 4.428 4.340 0.031 0.000 0.198 29 Q C 1.154 177.138 176.000 -0.027 0.000 0.974 29 Q CA 1.691 57.471 55.803 -0.039 0.000 0.829 29 Q CB 0.111 28.807 28.738 -0.069 0.000 0.894 29 Q HN 0.649 nan 8.270 nan 0.000 0.433 30 I N -4.033 116.538 120.570 0.001 0.000 2.846 30 I HA 0.346 4.535 4.170 0.031 0.000 0.307 30 I C -2.388 173.781 176.117 0.085 0.000 1.053 30 I CA -2.643 58.691 61.300 0.058 0.000 1.050 30 I CB 1.800 39.875 38.000 0.125 0.000 1.239 30 I HN -0.208 nan 8.210 nan 0.000 0.439 31 P HA 0.218 nan 4.420 nan 0.000 0.216 31 P C 0.388 177.764 177.300 0.126 0.000 1.156 31 P CA 0.626 63.795 63.100 0.114 0.000 0.855 31 P CB 0.170 31.945 31.700 0.123 0.000 0.786 32 G N -1.916 106.976 108.800 0.154 0.000 2.547 32 G HA2 0.594 4.573 3.960 0.031 0.000 0.291 32 G HA3 0.594 4.573 3.960 0.031 0.000 0.291 32 G C -2.129 172.832 174.900 0.102 0.000 1.471 32 G CA 0.007 45.198 45.100 0.151 0.000 0.798 32 G HN 0.196 nan 8.290 nan 0.000 0.504 33 A N -0.419 122.460 122.820 0.098 0.000 2.486 33 A HA 0.844 5.183 4.320 0.031 0.000 0.300 33 A C -1.071 176.498 177.584 -0.026 0.000 1.048 33 A CA -0.604 51.345 52.037 -0.148 0.000 0.696 33 A CB 2.062 20.917 19.000 -0.241 0.000 1.278 33 A HN 1.505 nan 8.150 nan 0.000 0.405 34 V N 3.079 122.914 119.914 -0.132 0.000 2.459 34 V HA 0.532 4.671 4.120 0.031 0.000 0.295 34 V C -0.624 175.369 176.094 -0.168 0.000 1.029 34 V CA -0.478 61.732 62.300 -0.151 0.000 0.874 34 V CB 1.496 33.226 31.823 -0.155 0.000 0.985 34 V HN 0.716 nan 8.190 nan 0.000 0.438 35 I N 5.761 126.176 120.570 -0.259 0.000 2.500 35 I HA 0.548 4.736 4.170 0.031 0.000 0.286 35 I C -0.578 175.421 176.117 -0.197 0.000 1.063 35 I CA -0.255 60.801 61.300 -0.406 0.000 1.062 35 I CB 1.834 39.453 38.000 -0.636 0.000 1.223 35 I HN 0.598 nan 8.210 nan 0.000 0.435 36 M N 5.558 125.188 119.600 0.050 0.000 2.446 36 M HA 0.777 5.276 4.480 0.031 0.000 0.294 36 M C -0.700 175.865 176.300 0.441 0.000 1.158 36 M CA -0.613 54.810 55.300 0.206 0.000 0.899 36 M CB 2.995 35.669 32.600 0.123 0.000 1.687 36 M HN 0.564 nan 8.290 nan 0.000 0.455 37 A N 2.240 125.289 122.820 0.382 0.000 2.422 37 A HA 0.959 5.297 4.320 0.031 0.000 0.302 37 A C -1.237 176.400 177.584 0.088 0.000 1.041 37 A CA -0.679 51.516 52.037 0.263 0.000 0.708 37 A CB 1.637 20.782 19.000 0.241 0.000 1.257 37 A HN 0.802 nan 8.150 nan 0.000 0.414 38 R N 0.590 121.084 120.500 -0.011 0.000 2.795 38 R HA 0.660 5.019 4.340 0.031 0.000 0.275 38 R C -1.470 174.769 176.300 -0.102 0.000 0.981 38 R CA -0.515 55.512 56.100 -0.122 0.000 0.917 38 R CB 1.766 31.869 30.300 -0.329 0.000 1.202 38 R HN 0.806 nan 8.270 nan 0.000 0.469 39 D N 0.292 120.656 120.400 -0.060 0.000 2.252 39 D HA 0.435 5.094 4.640 0.031 0.000 0.245 39 D C 0.437 176.796 176.300 0.099 0.000 1.009 39 D CA -0.398 53.563 54.000 -0.065 0.000 0.870 39 D CB 2.052 42.844 40.800 -0.013 0.000 1.251 39 D HN 0.470 nan 8.370 nan 0.000 0.460 40 A N 1.790 124.638 122.820 0.046 0.000 1.978 40 A HA -0.126 4.213 4.320 0.031 0.000 0.220 40 A C 1.922 179.544 177.584 0.064 0.000 1.170 40 A CA 1.717 53.783 52.037 0.048 0.000 0.636 40 A CB -0.486 18.519 19.000 0.007 0.000 0.810 40 A HN 0.525 nan 8.150 nan 0.000 0.448 41 S N -1.557 114.196 115.700 0.087 0.000 2.507 41 S HA 0.252 4.740 4.470 0.031 0.000 0.235 41 S C 1.669 176.328 174.600 0.098 0.000 0.988 41 S CA 1.085 59.335 58.200 0.083 0.000 0.944 41 S CB -0.251 63.006 63.200 0.095 0.000 0.762 41 S HN 1.646 nan 8.310 nan 0.000 0.526 42 G N 2.530 111.422 108.800 0.154 0.000 2.205 42 G HA2 -0.353 3.626 3.960 0.031 0.000 0.261 42 G HA3 -0.353 3.626 3.960 0.031 0.000 0.261 42 G C 0.737 175.709 174.900 0.121 0.000 0.980 42 G CA 0.522 45.741 45.100 0.198 0.000 0.632 42 G HN 0.685 nan 8.290 nan 0.000 0.533 43 N N -0.138 118.620 118.700 0.096 0.000 2.299 43 N HA 0.288 5.047 4.740 0.031 0.000 0.187 43 N C 0.772 176.326 175.510 0.073 0.000 1.099 43 N CA 0.187 53.282 53.050 0.074 0.000 0.867 43 N CB 0.114 38.642 38.487 0.068 0.000 0.974 43 N HN 0.590 nan 8.380 nan 0.000 0.477 44 L N 1.600 122.869 121.223 0.076 0.000 2.278 44 L HA 0.416 4.774 4.340 0.031 0.000 0.287 44 L C -0.541 176.345 176.870 0.028 0.000 1.072 44 L CA -0.054 54.828 54.840 0.069 0.000 0.819 44 L CB 0.433 42.524 42.059 0.054 0.000 1.176 44 L HN 0.024 nan 8.230 nan 0.000 0.435 45 N N 4.003 122.738 118.700 0.059 0.000 2.723 45 N HA 0.100 4.858 4.740 0.031 0.000 0.290 45 N C -1.688 173.873 175.510 0.085 0.000 1.882 45 N CA -0.396 52.672 53.050 0.030 0.000 0.851 45 N CB -0.001 38.490 38.487 0.005 0.000 1.234 45 N HN 0.511 nan 8.380 nan 0.000 0.491 46 Y N 1.246 121.541 120.300 -0.008 0.000 2.336 46 Y HA 0.509 5.077 4.550 0.031 0.000 0.335 46 Y C -0.168 175.735 175.900 0.006 0.000 1.046 46 Y CA -0.009 58.100 58.100 0.016 0.000 1.198 46 Y CB 1.082 39.578 38.460 0.061 0.000 1.182 46 Y HN 0.164 nan 8.280 nan 0.000 0.502 47 T N 7.810 122.072 114.554 -0.485 0.000 3.335 47 T HA 0.485 4.854 4.350 0.031 0.000 0.321 47 T C -1.611 172.754 174.700 -0.559 0.000 0.960 47 T CA -0.837 61.018 62.100 -0.407 0.000 1.034 47 T CB 0.041 68.784 68.868 -0.209 0.000 1.040 47 T HN 0.626 nan 8.240 nan 0.000 0.454 48 R N 3.134 123.260 120.500 -0.623 0.000 2.561 48 R HA 0.617 4.975 4.340 0.031 0.000 0.297 48 R C -1.018 174.817 176.300 -0.774 0.000 0.969 48 R CA -0.491 55.177 56.100 -0.721 0.000 0.879 48 R CB 1.390 31.244 30.300 -0.743 0.000 1.178 48 R HN 0.690 nan 8.270 nan 0.000 0.445 49 C N 3.330 122.132 119.300 -0.831 0.000 2.417 49 C HA 0.718 5.197 4.460 0.031 0.000 0.324 49 C C -0.667 173.829 174.990 -0.823 0.000 1.240 49 C CA -0.719 57.916 59.018 -0.639 0.000 1.632 49 C CB 0.100 27.631 27.740 -0.348 0.000 2.241 49 C HN 0.651 nan 8.230 nan 0.000 0.499 50 F N 1.377 121.290 119.950 -0.061 0.000 2.565 50 F HA 0.722 5.267 4.527 0.031 0.000 0.313 50 F C 0.809 176.618 175.800 0.015 0.000 1.091 50 F CA 0.542 58.545 58.000 0.004 0.000 0.915 50 F CB 1.289 40.342 39.000 0.089 0.000 1.208 50 F HN 1.046 nan 8.300 nan 0.000 0.453 51 G N 1.098 110.016 108.800 0.197 0.000 2.601 51 G HA2 0.190 4.169 3.960 0.031 0.000 0.252 51 G HA3 0.190 4.169 3.960 0.031 0.000 0.252 51 G C -0.720 174.229 174.900 0.082 0.000 1.294 51 G CA -0.356 44.824 45.100 0.133 0.000 0.912 51 G HN 1.294 nan 8.290 nan 0.000 0.574 52 A N -0.549 122.319 122.820 0.081 0.000 2.299 52 A HA 0.800 5.138 4.320 0.031 0.000 0.332 52 A C 1.367 178.995 177.584 0.073 0.000 1.131 52 A CA 0.638 52.714 52.037 0.065 0.000 0.844 52 A CB 1.033 20.072 19.000 0.065 0.000 1.251 52 A HN 1.575 nan 8.150 nan 0.000 0.486 53 R N -0.427 120.112 120.500 0.065 0.000 2.317 53 R HA 0.118 4.477 4.340 0.031 0.000 0.208 53 R C -0.045 176.319 176.300 0.105 0.000 0.914 53 R CA 1.030 57.175 56.100 0.076 0.000 1.060 53 R CB -0.386 29.947 30.300 0.054 0.000 1.015 53 R HN 0.745 nan 8.270 nan 0.000 0.498 54 T N -3.662 110.959 114.554 0.111 0.000 2.762 54 T HA 0.311 4.680 4.350 0.031 0.000 0.301 54 T C 0.501 175.283 174.700 0.137 0.000 1.299 54 T CA -0.377 61.812 62.100 0.149 0.000 1.005 54 T CB 1.723 70.691 68.868 0.166 0.000 1.377 54 T HN -0.028 nan 8.240 nan 0.000 0.504 55 V N -2.314 117.705 119.914 0.175 0.000 3.605 55 V HA 0.487 4.626 4.120 0.031 0.000 0.284 55 V C 0.806 176.960 176.094 0.100 0.000 1.386 55 V CA -0.081 62.298 62.300 0.132 0.000 1.053 55 V CB -0.638 31.268 31.823 0.138 0.000 0.857 55 V HN 0.936 nan 8.190 nan 0.000 0.436 56 R N 2.002 122.563 120.500 0.101 0.000 2.390 56 R HA 0.415 4.774 4.340 0.031 0.000 0.291 56 R C 0.011 176.303 176.300 -0.013 0.000 1.070 56 R CA -0.355 55.725 56.100 -0.034 0.000 1.014 56 R CB 0.609 30.780 30.300 -0.215 0.000 1.007 56 R HN 0.443 nan 8.270 nan 0.000 0.466 57 R N 2.889 123.370 120.500 -0.032 0.000 2.297 57 R HA 0.112 4.471 4.340 0.031 0.000 0.308 57 R C -0.318 175.967 176.300 -0.024 0.000 1.029 57 R CA -0.765 55.325 56.100 -0.015 0.000 0.929 57 R CB 0.851 31.143 30.300 -0.012 0.000 1.046 57 R HN 0.772 nan 8.270 nan 0.000 0.461 58 D N 1.812 122.206 120.400 -0.010 0.000 2.393 58 D HA -0.110 4.549 4.640 0.031 0.000 0.246 58 D C 1.147 177.439 176.300 -0.013 0.000 1.275 58 D CA -0.367 53.626 54.000 -0.011 0.000 0.979 58 D CB 0.485 41.285 40.800 -0.001 0.000 1.101 58 D HN 0.553 nan 8.370 nan 0.000 0.505 59 E N 0.698 120.891 120.200 -0.012 0.000 2.130 59 E HA -0.320 4.049 4.350 0.031 0.000 0.196 59 E C 0.796 177.391 176.600 -0.008 0.000 0.998 59 E CA 1.465 57.858 56.400 -0.011 0.000 0.806 59 E CB -0.965 28.729 29.700 -0.009 0.000 0.738 59 E HN 0.630 nan 8.360 nan 0.000 0.459 60 N N 1.457 120.154 118.700 -0.006 0.000 2.521 60 N HA -0.030 4.728 4.740 0.031 0.000 0.188 60 N C -0.149 175.359 175.510 -0.003 0.000 1.146 60 N CA 0.483 53.531 53.050 -0.004 0.000 0.893 60 N CB -0.196 38.290 38.487 -0.002 0.000 0.975 60 N HN 0.298 nan 8.380 nan 0.000 0.451 61 N N 0.338 119.035 118.700 -0.005 0.000 2.758 61 N HA -0.177 4.582 4.740 0.031 0.000 0.248 61 N C -1.241 174.270 175.510 0.001 0.000 1.076 61 N CA 0.141 53.188 53.050 -0.004 0.000 0.696 61 N CB -0.313 38.172 38.487 -0.004 0.000 0.979 61 N HN 0.261 nan 8.380 nan 0.000 0.550 62 Q N 0.333 120.134 119.800 0.003 0.000 2.416 62 Q HA 0.479 4.837 4.340 0.031 0.000 0.279 62 Q C -0.125 175.882 176.000 0.012 0.000 1.101 62 Q CA -0.506 55.301 55.803 0.008 0.000 0.830 62 Q CB 1.591 30.333 28.738 0.007 0.000 1.402 62 Q HN 0.268 nan 8.270 nan 0.000 0.445 63 L N 3.496 124.731 121.223 0.019 0.000 2.264 63 L HA 0.335 4.693 4.340 0.031 0.000 0.287 63 L C -1.999 174.887 176.870 0.027 0.000 1.039 63 L CA -1.735 53.122 54.840 0.028 0.000 0.829 63 L CB 0.931 43.013 42.059 0.037 0.000 1.211 63 L HN 0.212 nan 8.230 nan 0.000 0.427 64 P HA 0.164 nan 4.420 nan 0.000 0.268 64 P C -2.620 174.693 177.300 0.022 0.000 1.204 64 P CA -1.255 61.856 63.100 0.020 0.000 0.768 64 P CB 0.096 31.808 31.700 0.020 0.000 0.842 65 P HA 0.215 nan 4.420 nan 0.000 0.282 65 P C 0.054 177.350 177.300 -0.006 0.000 1.249 65 P CA -0.379 62.723 63.100 0.005 0.000 0.806 65 P CB 0.995 32.688 31.700 -0.011 0.000 0.984 66 L N 3.099 124.319 121.223 -0.004 0.000 2.453 66 L HA 0.064 4.422 4.340 0.031 0.000 0.272 66 L C 1.022 177.848 176.870 -0.073 0.000 1.182 66 L CA 0.632 55.453 54.840 -0.031 0.000 0.858 66 L CB 0.114 42.161 42.059 -0.020 0.000 1.120 66 L HN 0.523 nan 8.230 nan 0.000 0.474 67 Q N 1.685 121.428 119.800 -0.095 0.000 2.615 67 Q HA 0.267 4.625 4.340 0.031 0.000 0.298 67 Q C 0.591 176.506 176.000 -0.142 0.000 1.023 67 Q CA -0.779 54.953 55.803 -0.119 0.000 0.768 67 Q CB 1.581 30.264 28.738 -0.093 0.000 1.500 67 Q HN 0.419 nan 8.270 nan 0.000 0.441 68 V N -2.183 117.645 119.914 -0.144 0.000 2.594 68 V HA -0.200 3.938 4.120 0.031 0.000 0.253 68 V C 0.976 176.991 176.094 -0.132 0.000 1.069 68 V CA 2.207 64.418 62.300 -0.147 0.000 1.082 68 V CB -0.896 30.854 31.823 -0.122 0.000 0.680 68 V HN 0.914 nan 8.190 nan 0.000 0.469 69 D N -0.851 119.487 120.400 -0.103 0.000 2.363 69 D HA 0.058 4.716 4.640 0.031 0.000 0.214 69 D C 0.665 176.920 176.300 -0.075 0.000 1.093 69 D CA 0.073 54.027 54.000 -0.078 0.000 0.837 69 D CB -0.649 40.120 40.800 -0.051 0.000 0.948 69 D HN 0.425 nan 8.370 nan 0.000 0.507 70 T N 3.552 118.049 114.554 -0.095 0.000 2.831 70 T HA 0.153 4.521 4.350 0.031 0.000 0.291 70 T C -2.457 172.203 174.700 -0.068 0.000 0.981 70 T CA -0.601 61.456 62.100 -0.072 0.000 1.174 70 T CB 0.844 69.667 68.868 -0.075 0.000 0.929 70 T HN 0.073 nan 8.240 nan 0.000 0.532 71 P HA 0.237 nan 4.420 nan 0.000 0.267 71 P C -0.721 176.657 177.300 0.130 0.000 1.209 71 P CA -0.309 62.825 63.100 0.057 0.000 0.763 71 P CB 0.242 31.974 31.700 0.053 0.000 0.816 72 C N 3.826 123.231 119.300 0.175 0.000 2.634 72 C HA 0.447 4.926 4.460 0.031 0.000 0.313 72 C C 0.557 175.707 174.990 0.268 0.000 1.198 72 C CA -0.728 58.433 59.018 0.239 0.000 1.605 72 C CB 1.642 29.452 27.740 0.116 0.000 2.196 72 C HN 0.563 nan 8.230 nan 0.000 0.486 73 R N 2.164 122.747 120.500 0.139 0.000 2.404 73 R HA 0.184 4.543 4.340 0.031 0.000 0.315 73 R C 0.471 176.700 176.300 -0.119 0.000 1.032 73 R CA 0.087 55.965 56.100 -0.369 0.000 0.992 73 R CB 0.165 30.335 30.300 -0.215 0.000 0.959 73 R HN 0.799 nan 8.270 nan 0.000 0.428 74 L N 4.590 125.699 121.223 -0.189 0.000 2.162 74 L HA 0.109 4.468 4.340 0.031 0.000 0.205 74 L C 1.533 178.351 176.870 -0.087 0.000 1.086 74 L CA 0.877 55.666 54.840 -0.086 0.000 0.778 74 L CB -0.638 41.392 42.059 -0.049 0.000 0.928 74 L HN 1.018 nan 8.230 nan 0.000 0.446 75 A N 0.190 122.943 122.820 -0.112 0.000 5.581 75 A HA -0.400 3.938 4.320 0.031 0.000 0.286 75 A C 1.582 179.197 177.584 0.052 0.000 2.048 75 A CA 1.152 53.165 52.037 -0.040 0.000 0.715 75 A CB -1.968 17.014 19.000 -0.030 0.000 1.192 75 A HN 0.249 nan 8.150 nan 0.000 0.364 76 S N -0.169 115.588 115.700 0.094 0.000 2.500 76 S HA 0.104 4.593 4.470 0.031 0.000 0.239 76 S C 1.829 176.617 174.600 0.312 0.000 0.989 76 S CA 1.623 59.954 58.200 0.219 0.000 0.951 76 S CB -0.940 62.413 63.200 0.254 0.000 0.759 76 S HN 2.092 nan 8.310 nan 0.000 0.523 77 A N 0.294 123.249 122.820 0.226 0.000 2.121 77 A HA -0.016 4.322 4.320 0.031 0.000 0.218 77 A C 2.133 179.938 177.584 0.368 0.000 1.154 77 A CA 1.744 53.977 52.037 0.327 0.000 0.679 77 A CB -1.082 17.959 19.000 0.068 0.000 0.795 77 A HN 0.564 nan 8.150 nan 0.000 0.458 78 T N 0.167 114.870 114.554 0.249 0.000 2.929 78 T HA -0.112 4.257 4.350 0.031 0.000 0.271 78 T C 1.726 176.578 174.700 0.254 0.000 1.085 78 T CA 1.503 63.735 62.100 0.219 0.000 1.125 78 T CB -0.173 68.772 68.868 0.128 0.000 0.874 78 T HN 0.599 nan 8.240 nan 0.000 0.494 79 K N 0.601 121.186 120.400 0.308 0.000 2.103 79 K HA -0.078 4.261 4.320 0.031 0.000 0.207 79 K C 2.099 178.846 176.600 0.244 0.000 1.048 79 K CA 0.887 57.346 56.287 0.287 0.000 0.930 79 K CB -0.357 32.355 32.500 0.353 0.000 0.716 79 K HN 0.189 nan 8.250 nan 0.000 0.444 80 L N 1.495 122.894 121.223 0.293 0.000 1.989 80 L HA -0.181 4.177 4.340 0.031 0.000 0.211 80 L C 1.902 178.800 176.870 0.046 0.000 1.071 80 L CA 1.605 56.535 54.840 0.150 0.000 0.749 80 L CB -0.387 41.681 42.059 0.015 0.000 0.890 80 L HN 0.125 nan 8.230 nan 0.000 0.431 81 L N -1.296 119.968 121.223 0.069 0.000 2.042 81 L HA -0.227 4.132 4.340 0.031 0.000 0.210 81 L C 2.318 179.246 176.870 0.098 0.000 1.076 81 L CA 1.817 56.688 54.840 0.050 0.000 0.749 81 L CB -1.245 40.858 42.059 0.073 0.000 0.893 81 L HN 0.295 nan 8.230 nan 0.000 0.432 82 T N -1.437 113.198 114.554 0.134 0.000 2.867 82 T HA -0.132 4.237 4.350 0.031 0.000 0.268 82 T C 1.931 176.676 174.700 0.076 0.000 1.057 82 T CA 1.638 63.814 62.100 0.127 0.000 1.136 82 T CB -0.172 68.789 68.868 0.155 0.000 0.874 82 T HN 0.338 nan 8.240 nan 0.000 0.466 83 T N 2.636 117.232 114.554 0.070 0.000 2.777 83 T HA -0.024 4.345 4.350 0.031 0.000 0.266 83 T C 1.947 176.663 174.700 0.028 0.000 1.040 83 T CA 0.663 62.788 62.100 0.040 0.000 1.141 83 T CB -0.258 68.635 68.868 0.042 0.000 0.868 83 T HN 0.187 nan 8.240 nan 0.000 0.444 84 I N 1.447 122.031 120.570 0.024 0.000 2.091 84 I HA -0.209 3.980 4.170 0.031 0.000 0.239 84 I C 2.462 178.619 176.117 0.067 0.000 1.061 84 I CA 1.718 63.033 61.300 0.025 0.000 1.317 84 I CB -1.246 36.757 38.000 0.005 0.000 1.031 84 I HN 0.333 nan 8.210 nan 0.000 0.401 85 M N 0.365 120.024 119.600 0.098 0.000 2.088 85 M HA -0.267 4.232 4.480 0.031 0.000 0.256 85 M C 2.441 178.751 176.300 0.017 0.000 1.071 85 M CA 2.558 57.933 55.300 0.124 0.000 1.097 85 M CB -0.556 32.075 32.600 0.051 0.000 1.315 85 M HN 0.331 nan 8.290 nan 0.000 0.406 86 A N 0.149 122.963 122.820 -0.010 0.000 1.908 86 A HA -0.143 4.195 4.320 0.031 0.000 0.218 86 A C 2.088 179.675 177.584 0.004 0.000 1.181 86 A CA 1.505 53.528 52.037 -0.023 0.000 0.627 86 A CB -0.962 18.031 19.000 -0.011 0.000 0.818 86 A HN 0.489 nan 8.150 nan 0.000 0.445 87 L N -0.905 120.331 121.223 0.021 0.000 2.141 87 L HA -0.233 4.126 4.340 0.031 0.000 0.209 87 L C 2.850 179.745 176.870 0.043 0.000 1.094 87 L CA 1.307 56.162 54.840 0.025 0.000 0.763 87 L CB -0.573 41.500 42.059 0.023 0.000 0.908 87 L HN 0.505 nan 8.230 nan 0.000 0.437 88 Q N -0.864 118.980 119.800 0.073 0.000 2.135 88 Q HA -0.233 4.126 4.340 0.031 0.000 0.204 88 Q C 2.476 178.536 176.000 0.100 0.000 0.981 88 Q CA 1.842 57.708 55.803 0.105 0.000 0.856 88 Q CB -0.304 28.550 28.738 0.194 0.000 0.902 88 Q HN 0.589 nan 8.270 nan 0.000 0.425 89 C N 0.368 119.716 119.300 0.081 0.000 2.440 89 C HA -0.080 4.399 4.460 0.031 0.000 0.278 89 C C 2.598 177.608 174.990 0.033 0.000 1.295 89 C CA 0.381 59.431 59.018 0.054 0.000 1.738 89 C CB -0.749 26.992 27.740 0.002 0.000 1.987 89 C HN 0.577 nan 8.230 nan 0.000 0.492 90 M N 1.127 120.741 119.600 0.023 0.000 2.175 90 M HA -0.101 4.398 4.480 0.031 0.000 0.264 90 M C 2.055 178.366 176.300 0.018 0.000 1.063 90 M CA 1.688 56.996 55.300 0.014 0.000 1.119 90 M CB -0.747 31.857 32.600 0.007 0.000 1.377 90 M HN 0.458 nan 8.290 nan 0.000 0.415 91 E N -0.055 120.161 120.200 0.026 0.000 2.153 91 E HA -0.178 4.190 4.350 0.031 0.000 0.194 91 E C 1.545 178.160 176.600 0.025 0.000 0.988 91 E CA 0.941 57.356 56.400 0.025 0.000 0.811 91 E CB -0.014 29.704 29.700 0.029 0.000 0.746 91 E HN 0.563 nan 8.360 nan 0.000 0.466 92 R N -0.497 120.023 120.500 0.033 0.000 2.334 92 R HA 0.117 4.475 4.340 0.031 0.000 0.220 92 R C 0.914 177.229 176.300 0.025 0.000 0.917 92 R CA 0.437 56.557 56.100 0.032 0.000 1.073 92 R CB 0.637 30.966 30.300 0.048 0.000 1.056 92 R HN 0.172 nan 8.270 nan 0.000 0.506 93 G N 1.154 109.966 108.800 0.019 0.000 2.160 93 G HA2 -0.271 3.707 3.960 0.031 0.000 0.251 93 G HA3 -0.271 3.707 3.960 0.031 0.000 0.251 93 G C 0.578 175.486 174.900 0.012 0.000 1.008 93 G CA 0.062 45.170 45.100 0.013 0.000 0.724 93 G HN 0.311 nan 8.290 nan 0.000 0.514 94 L N -0.935 120.297 121.223 0.016 0.000 2.307 94 L HA 0.318 4.677 4.340 0.031 0.000 0.211 94 L C 1.453 178.326 176.870 0.004 0.000 1.099 94 L CA 1.286 56.134 54.840 0.013 0.000 0.816 94 L CB -0.003 42.068 42.059 0.021 0.000 0.952 94 L HN 0.518 nan 8.230 nan 0.000 0.455 95 V N -4.894 115.020 119.914 0.001 0.000 3.159 95 V HA 0.616 4.755 4.120 0.031 0.000 0.308 95 V C -1.641 174.448 176.094 -0.009 0.000 1.190 95 V CA -1.009 61.287 62.300 -0.007 0.000 1.037 95 V CB 2.586 34.402 31.823 -0.011 0.000 1.060 95 V HN -0.132 nan 8.190 nan 0.000 0.437 96 D N 0.425 120.815 120.400 -0.016 0.000 2.340 96 D HA 0.560 5.219 4.640 0.031 0.000 0.240 96 D C 0.770 177.051 176.300 -0.032 0.000 1.001 96 D CA -0.656 53.332 54.000 -0.020 0.000 0.888 96 D CB 2.195 42.983 40.800 -0.020 0.000 1.310 96 D HN 0.577 nan 8.370 nan 0.000 0.474 97 L N 1.166 122.367 121.223 -0.037 0.000 2.093 97 L HA -0.066 4.293 4.340 0.031 0.000 0.208 97 L C 0.692 177.509 176.870 -0.088 0.000 1.085 97 L CA 1.181 55.987 54.840 -0.057 0.000 0.755 97 L CB -0.067 41.961 42.059 -0.051 0.000 0.904 97 L HN 0.414 nan 8.230 nan 0.000 0.435 98 D N -1.210 119.144 120.400 -0.077 0.000 2.363 98 D HA 0.010 4.669 4.640 0.031 0.000 0.214 98 D C 0.529 176.793 176.300 -0.060 0.000 1.093 98 D CA 0.004 53.949 54.000 -0.091 0.000 0.837 98 D CB 0.141 40.896 40.800 -0.074 0.000 0.948 98 D HN 0.244 nan 8.370 nan 0.000 0.507 99 E N 0.802 120.974 120.200 -0.047 0.000 2.392 99 E HA 0.072 4.441 4.350 0.031 0.000 0.264 99 E C -0.306 176.272 176.600 -0.036 0.000 1.024 99 E CA -0.050 56.329 56.400 -0.035 0.000 0.903 99 E CB 0.624 30.307 29.700 -0.028 0.000 0.963 99 E HN -0.088 nan 8.360 nan 0.000 0.432 100 T N 3.146 117.682 114.554 -0.030 0.000 2.930 100 T HA -0.013 4.355 4.350 0.031 0.000 0.306 100 T C 0.849 175.525 174.700 -0.041 0.000 1.045 100 T CA -0.468 61.612 62.100 -0.032 0.000 1.134 100 T CB 1.380 70.228 68.868 -0.034 0.000 0.961 100 T HN 0.420 nan 8.240 nan 0.000 0.545 101 V N 2.435 122.316 119.914 -0.055 0.000 3.573 101 V HA -0.048 4.090 4.120 0.031 0.000 0.270 101 V C 1.842 177.894 176.094 -0.069 0.000 1.221 101 V CA 0.994 63.256 62.300 -0.064 0.000 1.163 101 V CB -0.569 31.199 31.823 -0.093 0.000 0.847 101 V HN 0.947 nan 8.190 nan 0.000 0.468 102 D N -0.206 120.152 120.400 -0.070 0.000 2.384 102 D HA -0.241 4.418 4.640 0.031 0.000 0.222 102 D C 1.956 178.231 176.300 -0.041 0.000 0.976 102 D CA 0.800 54.761 54.000 -0.066 0.000 0.915 102 D CB -0.264 40.498 40.800 -0.065 0.000 0.896 102 D HN 0.456 nan 8.370 nan 0.000 0.523 103 R N -0.285 120.196 120.500 -0.031 0.000 2.052 103 R HA 0.016 4.375 4.340 0.031 0.000 0.226 103 R C 1.934 178.229 176.300 -0.008 0.000 1.145 103 R CA 0.366 56.455 56.100 -0.017 0.000 0.952 103 R CB 0.042 30.333 30.300 -0.015 0.000 0.847 103 R HN 0.082 nan 8.270 nan 0.000 0.431 104 L N 0.520 121.740 121.223 -0.005 0.000 2.209 104 L HA 0.099 4.457 4.340 0.031 0.000 0.207 104 L C 1.079 177.969 176.870 0.034 0.000 1.094 104 L CA 1.144 55.992 54.840 0.013 0.000 0.790 104 L CB -0.280 41.786 42.059 0.013 0.000 0.932 104 L HN 0.229 nan 8.230 nan 0.000 0.447 105 L N 1.502 122.731 121.223 0.010 0.000 2.892 105 L HA 0.193 4.552 4.340 0.031 0.000 0.251 105 L C -1.301 175.532 176.870 -0.061 0.000 1.339 105 L CA -0.801 54.048 54.840 0.016 0.000 0.900 105 L CB 0.624 42.663 42.059 -0.033 0.000 1.246 105 L HN -0.048 nan 8.230 nan 0.000 0.524 106 P HA -0.178 nan 4.420 nan 0.000 0.218 106 P C 0.809 178.077 177.300 -0.054 0.000 1.149 106 P CA 1.299 64.372 63.100 -0.046 0.000 0.817 106 P CB 0.191 31.881 31.700 -0.017 0.000 0.785 107 D N 0.237 120.641 120.400 0.007 0.000 2.149 107 D HA -0.181 4.478 4.640 0.031 0.000 0.198 107 D C 1.984 178.243 176.300 -0.067 0.000 0.990 107 D CA 0.801 54.830 54.000 0.047 0.000 0.839 107 D CB -1.352 39.570 40.800 0.203 0.000 0.948 107 D HN 0.122 nan 8.370 nan 0.000 0.460 108 L N 0.784 121.803 121.223 -0.340 0.000 2.072 108 L HA -0.013 4.346 4.340 0.031 0.000 0.205 108 L C 2.105 178.716 176.870 -0.432 0.000 1.079 108 L CA 1.474 55.859 54.840 -0.760 0.000 0.752 108 L CB -0.783 40.367 42.059 -1.515 0.000 0.906 108 L HN -0.062 nan 8.230 nan 0.000 0.436 109 S N 0.122 115.641 115.700 -0.302 0.000 2.383 109 S HA -0.160 4.329 4.470 0.031 0.000 0.229 109 S C 2.089 176.589 174.600 -0.167 0.000 1.030 109 S CA 1.123 59.197 58.200 -0.211 0.000 1.002 109 S CB -0.654 62.456 63.200 -0.150 0.000 0.829 109 S HN 0.654 nan 8.310 nan 0.000 0.467 110 A N 1.747 124.482 122.820 -0.141 0.000 1.969 110 A HA 0.110 4.448 4.320 0.031 0.000 0.218 110 A C 1.113 178.623 177.584 -0.124 0.000 1.169 110 A CA 0.734 52.702 52.037 -0.114 0.000 0.635 110 A CB -0.446 18.500 19.000 -0.090 0.000 0.810 110 A HN 0.348 nan 8.150 nan 0.000 0.445 111 M N 0.879 120.395 119.600 -0.141 0.000 2.245 111 M HA 0.096 4.595 4.480 0.031 0.000 0.335 111 M C -1.991 174.221 176.300 -0.146 0.000 1.155 111 M CA -0.982 54.239 55.300 -0.131 0.000 1.055 111 M CB -0.438 32.080 32.600 -0.136 0.000 1.670 111 M HN 0.174 nan 8.290 nan 0.000 0.447 112 P HA 0.390 nan 4.420 nan 0.000 0.297 112 P C -1.045 176.144 177.300 -0.185 0.000 1.307 112 P CA -0.586 62.424 63.100 -0.150 0.000 0.773 112 P CB 1.074 32.693 31.700 -0.135 0.000 1.265 113 V N 0.586 120.386 119.914 -0.190 0.000 2.495 113 V HA 0.382 4.520 4.120 0.031 0.000 0.298 113 V C -0.640 175.306 176.094 -0.246 0.000 1.031 113 V CA -1.138 61.030 62.300 -0.220 0.000 0.871 113 V CB 0.965 32.671 31.823 -0.195 0.000 0.988 113 V HN 0.351 nan 8.190 nan 0.000 0.432 114 L N 5.342 126.377 121.223 -0.313 0.000 2.407 114 L HA 0.385 4.744 4.340 0.031 0.000 0.282 114 L C 1.210 177.912 176.870 -0.280 0.000 1.110 114 L CA 0.887 55.512 54.840 -0.358 0.000 0.863 114 L CB 0.431 42.200 42.059 -0.484 0.000 1.207 114 L HN 0.962 nan 8.230 nan 0.000 0.454 115 E N 3.205 123.261 120.200 -0.241 0.000 2.051 115 E HA 0.177 4.546 4.350 0.031 0.000 0.189 115 E C 0.725 177.233 176.600 -0.154 0.000 0.979 115 E CA 0.846 57.144 56.400 -0.170 0.000 0.803 115 E CB 0.238 29.857 29.700 -0.136 0.000 0.761 115 E HN 0.895 nan 8.360 nan 0.000 0.451 116 G N -1.426 107.225 108.800 -0.247 0.000 2.441 116 G HA2 0.286 4.265 3.960 0.031 0.000 0.225 116 G HA3 0.286 4.265 3.960 0.031 0.000 0.225 116 G C -1.545 173.076 174.900 -0.465 0.000 1.200 116 G CA -0.746 44.231 45.100 -0.205 0.000 0.947 116 G HN 0.079 nan 8.290 nan 0.000 0.484 117 F N 0.567 120.547 119.950 0.050 0.000 2.613 117 F HA 0.568 5.100 4.527 0.010 0.000 0.314 117 F C -0.183 175.641 175.800 0.040 0.000 1.075 117 F CA -0.598 57.436 58.000 0.056 0.000 0.945 117 F CB 2.153 41.197 39.000 0.073 0.000 1.310 117 F HN 0.349 nan 8.300 nan 0.000 0.467 118 D N 0.288 120.830 120.400 0.236 0.000 2.356 118 D HA 0.095 4.754 4.640 0.031 0.000 0.258 118 D C 0.631 177.005 176.300 0.123 0.000 1.279 118 D CA 0.039 54.120 54.000 0.134 0.000 1.016 118 D CB 0.439 41.301 40.800 0.104 0.000 1.107 118 D HN 0.416 nan 8.370 nan 0.000 0.544 119 D N -0.409 120.038 120.400 0.079 0.000 2.123 119 D HA -0.045 4.613 4.640 0.031 0.000 0.200 119 D C 1.639 177.972 176.300 0.055 0.000 0.976 119 D CA 1.263 55.298 54.000 0.060 0.000 0.831 119 D CB -0.405 40.420 40.800 0.042 0.000 0.974 119 D HN 0.339 nan 8.370 nan 0.000 0.469 120 A N -0.277 122.579 122.820 0.059 0.000 2.168 120 A HA 0.353 4.692 4.320 0.031 0.000 0.215 120 A C 1.801 179.425 177.584 0.066 0.000 1.152 120 A CA 1.322 53.391 52.037 0.053 0.000 0.716 120 A CB -0.380 18.650 19.000 0.050 0.000 0.794 120 A HN 0.305 nan 8.150 nan 0.000 0.465 121 G N -0.874 107.989 108.800 0.105 0.000 2.131 121 G HA2 -0.206 3.772 3.960 0.031 0.000 0.223 121 G HA3 -0.206 3.772 3.960 0.031 0.000 0.223 121 G C -0.286 174.771 174.900 0.261 0.000 0.990 121 G CA -0.011 45.163 45.100 0.123 0.000 0.671 121 G HN 0.478 nan 8.290 nan 0.000 0.521 122 N N 0.827 119.681 118.700 0.257 0.000 2.529 122 N HA 0.561 5.320 4.740 0.031 0.000 0.278 122 N C 0.551 176.257 175.510 0.326 0.000 1.146 122 N CA 0.571 53.780 53.050 0.265 0.000 0.980 122 N CB 1.352 39.923 38.487 0.139 0.000 1.124 122 N HN 0.712 nan 8.380 nan 0.000 0.458 123 A N 2.302 125.278 122.820 0.260 0.000 2.450 123 A HA 0.211 4.550 4.320 0.031 0.000 0.255 123 A C 0.343 177.842 177.584 -0.141 0.000 1.096 123 A CA -0.294 51.704 52.037 -0.066 0.000 0.778 123 A CB 0.070 19.085 19.000 0.024 0.000 1.031 123 A HN 0.546 nan 8.150 nan 0.000 0.494 124 R N 2.403 122.744 120.500 -0.265 0.000 2.230 124 R HA 0.342 4.701 4.340 0.031 0.000 0.337 124 R C -1.106 175.077 176.300 -0.194 0.000 1.063 124 R CA -0.562 55.433 56.100 -0.175 0.000 0.935 124 R CB 0.408 30.618 30.300 -0.150 0.000 1.121 124 R HN 0.515 nan 8.270 nan 0.000 0.486 125 L N 2.247 123.383 121.223 -0.145 0.000 2.399 125 L HA 0.517 4.876 4.340 0.031 0.000 0.265 125 L C 0.364 177.161 176.870 -0.122 0.000 1.089 125 L CA -0.151 54.602 54.840 -0.146 0.000 0.802 125 L CB 0.774 42.765 42.059 -0.114 0.000 1.180 125 L HN 0.496 nan 8.230 nan 0.000 0.454 126 R N 0.721 121.144 120.500 -0.128 0.000 2.629 126 R HA 0.251 4.610 4.340 0.031 0.000 0.266 126 R C -1.065 175.167 176.300 -0.113 0.000 1.051 126 R CA -0.671 55.363 56.100 -0.111 0.000 0.895 126 R CB 1.585 31.817 30.300 -0.113 0.000 1.246 126 R HN 0.760 nan 8.270 nan 0.000 0.459 127 E N 2.724 122.866 120.200 -0.097 0.000 2.398 127 E HA 0.034 4.402 4.350 0.031 0.000 0.263 127 E C -0.551 175.985 176.600 -0.107 0.000 1.046 127 E CA -0.237 56.104 56.400 -0.098 0.000 0.908 127 E CB 0.845 30.496 29.700 -0.081 0.000 0.963 127 E HN 0.327 nan 8.360 nan 0.000 0.431 128 R N 3.333 123.763 120.500 -0.118 0.000 2.489 128 R HA 0.055 4.414 4.340 0.031 0.000 0.287 128 R C -0.376 175.859 176.300 -0.108 0.000 1.053 128 R CA 0.066 56.089 56.100 -0.128 0.000 1.036 128 R CB 0.436 30.648 30.300 -0.147 0.000 0.966 128 R HN 0.477 nan 8.270 nan 0.000 0.432 129 R N 3.080 123.516 120.500 -0.107 0.000 2.198 129 R HA 0.331 4.690 4.340 0.031 0.000 0.339 129 R C -0.106 176.138 176.300 -0.095 0.000 1.020 129 R CA 0.069 56.115 56.100 -0.089 0.000 0.864 129 R CB 1.523 31.776 30.300 -0.078 0.000 1.105 129 R HN 0.965 nan 8.270 nan 0.000 0.463 130 G N 2.393 111.145 108.800 -0.080 0.000 2.690 130 G HA2 -0.177 3.801 3.960 0.031 0.000 0.686 130 G HA3 -0.177 3.801 3.960 0.031 0.000 0.686 130 G C -0.998 173.849 174.900 -0.088 0.000 1.277 130 G CA -0.975 44.080 45.100 -0.075 0.000 0.799 130 G HN 0.318 nan 8.290 nan 0.000 0.613 131 K N -0.028 120.338 120.400 -0.056 0.000 2.098 131 K HA 0.606 4.945 4.320 0.031 0.000 0.258 131 K C 0.677 177.263 176.600 -0.024 0.000 0.973 131 K CA -0.801 55.455 56.287 -0.052 0.000 0.898 131 K CB 1.677 34.159 32.500 -0.029 0.000 1.057 131 K HN 0.488 nan 8.250 nan 0.000 0.447 132 I N 1.967 122.507 120.570 -0.049 0.000 2.395 132 I HA 0.094 4.282 4.170 0.031 0.000 0.289 132 I C 0.824 176.987 176.117 0.077 0.000 1.023 132 I CA -0.032 61.276 61.300 0.013 0.000 1.350 132 I CB 1.438 39.359 38.000 -0.132 0.000 1.409 132 I HN 0.646 nan 8.210 nan 0.000 0.507 133 T N 3.933 118.610 114.554 0.204 0.000 2.930 133 T HA 0.286 4.655 4.350 0.031 0.000 0.290 133 T C 0.896 175.566 174.700 -0.050 0.000 1.052 133 T CA -0.851 61.243 62.100 -0.010 0.000 1.017 133 T CB 1.618 70.396 68.868 -0.150 0.000 1.137 133 T HN 0.479 nan 8.240 nan 0.000 0.511 134 L N 0.517 121.700 121.223 -0.068 0.000 2.131 134 L HA -0.031 4.328 4.340 0.031 0.000 0.210 134 L C 2.671 179.497 176.870 -0.074 0.000 1.092 134 L CA 1.636 56.442 54.840 -0.055 0.000 0.759 134 L CB -0.598 41.435 42.059 -0.042 0.000 0.903 134 L HN 0.871 nan 8.230 nan 0.000 0.435 135 R N -0.933 119.487 120.500 -0.133 0.000 2.096 135 R HA -0.206 4.152 4.340 0.031 0.000 0.235 135 R C 2.088 178.309 176.300 -0.133 0.000 1.127 135 R CA 1.763 57.773 56.100 -0.149 0.000 0.968 135 R CB -0.290 29.883 30.300 -0.211 0.000 0.861 135 R HN 0.549 nan 8.270 nan 0.000 0.440 136 H N -0.167 118.868 119.070 -0.058 0.000 2.389 136 H HA -0.084 4.491 4.556 0.033 0.000 0.299 136 H C 2.110 177.359 175.328 -0.132 0.000 1.081 136 H CA 1.551 57.548 56.048 -0.085 0.000 1.345 136 H CB 0.058 29.758 29.762 -0.104 0.000 1.393 136 H HN 0.141 nan 8.280 nan 0.000 0.520 137 L N 0.201 121.413 121.223 -0.019 0.000 1.976 137 L HA -0.190 4.169 4.340 0.031 0.000 0.209 137 L C 2.155 178.908 176.870 -0.196 0.000 1.071 137 L CA 1.117 55.894 54.840 -0.104 0.000 0.746 137 L CB -0.455 41.572 42.059 -0.053 0.000 0.890 137 L HN 0.298 nan 8.230 nan 0.000 0.432 138 L N -0.323 120.833 121.223 -0.112 0.000 2.265 138 L HA -0.130 4.229 4.340 0.031 0.000 0.215 138 L C 2.166 179.026 176.870 -0.016 0.000 1.117 138 L CA 1.489 56.278 54.840 -0.086 0.000 0.782 138 L CB -0.825 41.227 42.059 -0.012 0.000 0.914 138 L HN 0.489 nan 8.230 nan 0.000 0.441 139 T N -5.576 108.975 114.554 -0.005 0.000 3.145 139 T HA 0.051 4.419 4.350 0.031 0.000 0.255 139 T C 0.608 175.252 174.700 -0.093 0.000 1.039 139 T CA -0.437 61.753 62.100 0.151 0.000 0.928 139 T CB -0.208 68.787 68.868 0.212 0.000 1.029 139 T HN 0.278 nan 8.240 nan 0.000 0.554 140 H N 0.705 119.611 119.070 -0.273 0.000 2.626 140 H HA -0.116 4.459 4.556 0.031 0.000 0.317 140 H C -0.038 174.936 175.328 -0.591 0.000 1.140 140 H CA 1.286 56.975 56.048 -0.599 0.000 1.134 140 H CB -2.188 26.896 29.762 -1.131 0.000 1.486 140 H HN 0.481 nan 8.280 nan 0.000 0.417 141 T N -1.621 112.824 114.554 -0.181 0.000 3.288 141 T HA 0.059 4.427 4.350 0.031 0.000 0.293 141 T C 1.610 176.211 174.700 -0.164 0.000 1.008 141 T CA 0.468 62.501 62.100 -0.111 0.000 0.929 141 T CB 0.309 69.223 68.868 0.076 0.000 1.152 141 T HN 0.523 nan 8.240 nan 0.000 0.517 142 S N 0.855 116.444 115.700 -0.185 0.000 2.453 142 S HA 0.243 4.731 4.470 0.031 0.000 0.231 142 S C 2.129 176.563 174.600 -0.277 0.000 1.005 142 S CA 0.884 58.947 58.200 -0.229 0.000 0.949 142 S CB -0.266 62.818 63.200 -0.193 0.000 0.774 142 S HN 0.733 nan 8.310 nan 0.000 0.510 143 G N 0.442 109.087 108.800 -0.259 0.000 2.238 143 G HA2 -0.185 3.794 3.960 0.031 0.000 0.217 143 G HA3 -0.185 3.794 3.960 0.031 0.000 0.217 143 G C -0.124 174.624 174.900 -0.253 0.000 0.996 143 G CA -0.126 44.825 45.100 -0.247 0.000 0.632 143 G HN 0.931 nan 8.290 nan 0.000 0.503 144 L N 0.346 121.418 121.223 -0.252 0.000 2.375 144 L HA 0.952 5.310 4.340 0.031 0.000 0.271 144 L C 0.272 176.974 176.870 -0.280 0.000 1.107 144 L CA -0.341 54.356 54.840 -0.239 0.000 0.806 144 L CB 1.508 43.460 42.059 -0.180 0.000 1.146 144 L HN 0.303 nan 8.230 nan 0.000 0.447 145 S N 0.591 116.135 115.700 -0.260 0.000 2.810 145 S HA 0.722 5.211 4.470 0.031 0.000 0.315 145 S C -0.931 173.526 174.600 -0.239 0.000 1.138 145 S CA -0.505 57.545 58.200 -0.249 0.000 0.889 145 S CB 0.636 63.774 63.200 -0.103 0.000 1.236 145 S HN 0.478 nan 8.310 nan 0.000 0.548 146 Y N 0.523 120.831 120.300 0.013 0.000 2.354 146 Y HA 0.347 4.915 4.550 0.031 0.000 0.322 146 Y C 1.554 177.561 175.900 0.178 0.000 1.253 146 Y CA -0.508 57.655 58.100 0.105 0.000 1.272 146 Y CB 0.631 39.227 38.460 0.228 0.000 1.255 146 Y HN 0.356 nan 8.280 nan 0.000 0.500 147 V N 2.068 122.229 119.914 0.410 0.000 2.295 147 V HA -0.336 3.803 4.120 0.031 0.000 0.246 147 V C 1.910 178.222 176.094 0.363 0.000 1.049 147 V CA 2.468 64.957 62.300 0.316 0.000 1.024 147 V CB -0.813 31.162 31.823 0.253 0.000 0.648 147 V HN 0.891 nan 8.190 nan 0.000 0.447 148 F N -1.051 118.992 119.950 0.154 0.000 2.558 148 F HA 0.072 4.618 4.527 0.031 0.000 0.298 148 F C 1.876 177.769 175.800 0.156 0.000 1.119 148 F CA 0.861 58.938 58.000 0.129 0.000 1.451 148 F CB -0.405 38.647 39.000 0.087 0.000 1.091 148 F HN 0.034 nan 8.300 nan 0.000 0.563 149 L N -0.079 120.917 121.223 -0.378 0.000 2.072 149 L HA -0.055 4.304 4.340 0.031 0.000 0.205 149 L C 0.535 177.356 176.870 -0.081 0.000 1.079 149 L CA 0.986 55.595 54.840 -0.384 0.000 0.752 149 L CB -0.743 41.257 42.059 -0.098 0.000 0.906 149 L HN 0.194 nan 8.230 nan 0.000 0.436 150 H N -0.163 118.900 119.070 -0.012 0.000 2.489 150 H HA 0.140 4.713 4.556 0.028 0.000 0.322 150 H C -1.752 173.612 175.328 0.060 0.000 1.091 150 H CA -1.668 54.394 56.048 0.023 0.000 1.291 150 H CB 1.679 31.453 29.762 0.020 0.000 1.436 150 H HN -0.202 nan 8.280 nan 0.000 0.480 151 P HA -0.111 nan 4.420 nan 0.000 0.223 151 P C 1.068 178.515 177.300 0.244 0.000 1.151 151 P CA 0.930 64.100 63.100 0.117 0.000 0.787 151 P CB 0.382 32.104 31.700 0.036 0.000 0.788 152 L N -1.502 119.957 121.223 0.395 0.000 2.056 152 L HA -0.118 4.241 4.340 0.031 0.000 0.207 152 L C 2.338 179.461 176.870 0.421 0.000 1.078 152 L CA 1.272 56.389 54.840 0.461 0.000 0.749 152 L CB -0.943 41.326 42.059 0.350 0.000 0.901 152 L HN -0.035 nan 8.230 nan 0.000 0.433 153 L N -0.883 120.517 121.223 0.296 0.000 2.141 153 L HA -0.126 4.233 4.340 0.031 0.000 0.209 153 L C 2.935 179.989 176.870 0.306 0.000 1.094 153 L CA 0.612 55.608 54.840 0.260 0.000 0.763 153 L CB -0.486 41.673 42.059 0.167 0.000 0.908 153 L HN 0.253 nan 8.230 nan 0.000 0.437 154 R N 0.341 120.996 120.500 0.258 0.000 2.082 154 R HA -0.231 4.128 4.340 0.031 0.000 0.234 154 R C 2.094 178.503 176.300 0.182 0.000 1.136 154 R CA 1.796 58.015 56.100 0.198 0.000 0.935 154 R CB -0.570 29.817 30.300 0.146 0.000 0.842 154 R HN 0.431 nan 8.270 nan 0.000 0.430 155 E N -0.373 119.933 120.200 0.177 0.000 2.077 155 E HA -0.219 4.150 4.350 0.031 0.000 0.193 155 E C 1.930 178.646 176.600 0.193 0.000 0.989 155 E CA 0.988 57.422 56.400 0.057 0.000 0.800 155 E CB -0.207 29.376 29.700 -0.195 0.000 0.746 155 E HN 0.332 nan 8.360 nan 0.000 0.452 156 Y N 0.384 120.892 120.300 0.347 0.000 2.165 156 Y HA -0.276 4.289 4.550 0.024 0.000 0.286 156 Y C 2.355 178.410 175.900 0.259 0.000 1.155 156 Y CA 2.040 60.408 58.100 0.447 0.000 1.164 156 Y CB -0.040 38.640 38.460 0.368 0.000 0.978 156 Y HN 0.146 nan 8.280 nan 0.000 0.513 157 M N -0.205 119.570 119.600 0.291 0.000 2.099 157 M HA -0.160 4.339 4.480 0.031 0.000 0.262 157 M C 2.341 178.658 176.300 0.028 0.000 1.067 157 M CA 1.929 57.317 55.300 0.146 0.000 1.124 157 M CB -0.906 31.796 32.600 0.170 0.000 1.353 157 M HN 0.389 nan 8.290 nan 0.000 0.410 158 A N 0.559 123.399 122.820 0.033 0.000 1.917 158 A HA -0.240 4.099 4.320 0.031 0.000 0.219 158 A C 1.900 179.425 177.584 -0.097 0.000 1.182 158 A CA 1.805 53.827 52.037 -0.025 0.000 0.633 158 A CB -0.893 18.092 19.000 -0.025 0.000 0.819 158 A HN 0.713 nan 8.150 nan 0.000 0.448 159 Q N -1.648 118.064 119.800 -0.146 0.000 2.291 159 Q HA 0.033 4.392 4.340 0.031 0.000 0.205 159 Q C 1.128 176.842 176.000 -0.477 0.000 0.970 159 Q CA 0.906 56.529 55.803 -0.300 0.000 0.876 159 Q CB -0.305 28.244 28.738 -0.316 0.000 0.935 159 Q HN 1.133 nan 8.270 nan 0.000 0.455 160 G N 1.190 109.766 108.800 -0.373 0.000 2.303 160 G HA2 -0.209 3.770 3.960 0.031 0.000 0.260 160 G HA3 -0.209 3.770 3.960 0.031 0.000 0.260 160 G C 0.134 174.830 174.900 -0.340 0.000 1.106 160 G CA 0.144 45.078 45.100 -0.275 0.000 0.900 160 G HN 0.397 nan 8.290 nan 0.000 0.495 161 H N -0.795 118.142 119.070 -0.221 0.000 2.592 161 H HA 0.249 4.823 4.556 0.030 0.000 0.265 161 H C 2.553 177.852 175.328 -0.049 0.000 0.955 161 H CA 0.777 56.666 56.048 -0.264 0.000 1.175 161 H CB 0.342 29.608 29.762 -0.827 0.000 1.433 161 H HN 0.505 nan 8.280 nan 0.000 0.537 162 L N 0.775 122.064 121.223 0.110 0.000 2.307 162 L HA -0.089 4.270 4.340 0.031 0.000 0.211 162 L C 2.414 179.355 176.870 0.118 0.000 1.099 162 L CA 0.434 55.375 54.840 0.168 0.000 0.816 162 L CB -0.145 42.018 42.059 0.174 0.000 0.952 162 L HN 0.191 nan 8.230 nan 0.000 0.455 163 Q N -0.556 119.285 119.800 0.068 0.000 2.308 163 Q HA -0.164 4.195 4.340 0.031 0.000 0.209 163 Q C 1.799 177.835 176.000 0.061 0.000 0.985 163 Q CA 1.810 57.642 55.803 0.048 0.000 0.881 163 Q CB -0.557 28.188 28.738 0.012 0.000 0.917 163 Q HN 0.243 nan 8.270 nan 0.000 0.443 164 S N 0.411 116.173 115.700 0.103 0.000 2.607 164 S HA 0.166 4.655 4.470 0.031 0.000 0.224 164 S C 1.870 176.588 174.600 0.198 0.000 0.969 164 S CA 0.332 58.610 58.200 0.130 0.000 0.927 164 S CB -0.072 63.261 63.200 0.222 0.000 0.772 164 S HN 0.580 nan 8.310 nan 0.000 0.533 165 A N 2.311 125.246 122.820 0.190 0.000 1.908 165 A HA -0.194 4.145 4.320 0.031 0.000 0.218 165 A C 1.965 179.638 177.584 0.147 0.000 1.181 165 A CA 1.471 53.635 52.037 0.211 0.000 0.627 165 A CB -0.534 18.558 19.000 0.153 0.000 0.818 165 A HN 0.535 nan 8.150 nan 0.000 0.445 166 E N -0.158 120.083 120.200 0.069 0.000 2.130 166 E HA -0.250 4.118 4.350 0.031 0.000 0.196 166 E C 2.006 178.580 176.600 -0.044 0.000 0.998 166 E CA 1.613 58.025 56.400 0.019 0.000 0.806 166 E CB -0.204 29.497 29.700 0.002 0.000 0.738 166 E HN 0.632 nan 8.360 nan 0.000 0.459 167 K N -0.113 120.198 120.400 -0.149 0.000 2.148 167 K HA -0.097 4.241 4.320 0.031 0.000 0.204 167 K C 1.124 177.418 176.600 -0.510 0.000 1.050 167 K CA 0.983 57.029 56.287 -0.400 0.000 0.942 167 K CB 0.010 32.120 32.500 -0.648 0.000 0.724 167 K HN 0.113 nan 8.250 nan 0.000 0.446 168 F N -0.230 119.742 119.950 0.036 0.000 2.647 168 F HA 0.283 4.829 4.527 0.031 0.000 0.300 168 F C 1.187 177.010 175.800 0.039 0.000 1.106 168 F CA -0.143 57.880 58.000 0.037 0.000 1.313 168 F CB 0.537 39.563 39.000 0.043 0.000 1.007 168 F HN 0.084 nan 8.300 nan 0.000 0.536 169 G N 1.201 110.080 108.800 0.131 0.000 2.166 169 G HA2 -0.336 3.643 3.960 0.031 0.000 0.260 169 G HA3 -0.336 3.643 3.960 0.031 0.000 0.260 169 G C 0.305 175.275 174.900 0.116 0.000 0.986 169 G CA -0.013 45.145 45.100 0.098 0.000 0.683 169 G HN 0.389 nan 8.290 nan 0.000 0.527 170 I N 1.202 121.867 120.570 0.158 0.000 2.441 170 I HA 0.140 4.328 4.170 0.031 0.000 0.287 170 I C 0.805 176.986 176.117 0.106 0.000 1.049 170 I CA -0.588 60.797 61.300 0.142 0.000 1.381 170 I CB 0.824 38.930 38.000 0.178 0.000 1.409 170 I HN 0.082 nan 8.210 nan 0.000 0.523 171 Q N 4.307 124.157 119.800 0.084 0.000 2.311 171 Q HA -0.016 4.342 4.340 0.031 0.000 0.272 171 Q C 1.385 177.404 176.000 0.031 0.000 1.012 171 Q CA 0.165 56.023 55.803 0.091 0.000 0.891 171 Q CB 1.000 29.861 28.738 0.205 0.000 1.201 171 Q HN 0.826 nan 8.270 nan 0.000 0.391 172 S N 3.379 119.101 115.700 0.036 0.000 2.399 172 S HA -0.289 4.200 4.470 0.031 0.000 0.235 172 S C 1.604 176.169 174.600 -0.058 0.000 1.063 172 S CA 1.986 60.193 58.200 0.011 0.000 1.070 172 S CB 0.053 63.263 63.200 0.017 0.000 0.904 172 S HN 0.660 nan 8.310 nan 0.000 0.456 173 R N -0.589 119.793 120.500 -0.196 0.000 2.236 173 R HA 0.128 4.487 4.340 0.031 0.000 0.208 173 R C 0.947 177.027 176.300 -0.366 0.000 1.036 173 R CA 0.677 56.556 56.100 -0.367 0.000 1.001 173 R CB -0.023 29.774 30.300 -0.839 0.000 0.896 173 R HN 0.373 nan 8.270 nan 0.000 0.464 174 L N -0.549 120.487 121.223 -0.311 0.000 2.640 174 L HA 0.255 4.614 4.340 0.031 0.000 0.230 174 L C 1.741 178.653 176.870 0.070 0.000 1.123 174 L CA 0.486 55.170 54.840 -0.260 0.000 0.900 174 L CB -0.191 41.550 42.059 -0.529 0.000 1.146 174 L HN 0.107 nan 8.230 nan 0.000 0.484 175 A N 0.529 123.380 122.820 0.053 0.000 1.929 175 A HA 0.069 4.407 4.320 0.031 0.000 0.216 175 A C -1.216 176.450 177.584 0.137 0.000 1.176 175 A CA 0.580 52.689 52.037 0.119 0.000 0.628 175 A CB -1.442 17.628 19.000 0.116 0.000 0.816 175 A HN 0.257 nan 8.150 nan 0.000 0.444 176 P HA 0.233 nan 4.420 nan 0.000 0.271 176 P C -2.667 174.628 177.300 -0.009 0.000 1.216 176 P CA -1.112 62.032 63.100 0.073 0.000 0.776 176 P CB 0.237 31.972 31.700 0.059 0.000 0.881 177 P HA 0.156 nan 4.420 nan 0.000 0.274 177 P C -0.464 176.697 177.300 -0.231 0.000 1.246 177 P CA -0.324 62.652 63.100 -0.207 0.000 0.795 177 P CB 0.557 32.046 31.700 -0.351 0.000 1.006 178 A N 1.146 123.828 122.820 -0.229 0.000 2.425 178 A HA 0.262 4.600 4.320 0.031 0.000 0.242 178 A C 1.248 178.654 177.584 -0.297 0.000 1.077 178 A CA -0.041 51.846 52.037 -0.250 0.000 0.781 178 A CB -0.257 18.599 19.000 -0.240 0.000 1.020 178 A HN 0.456 nan 8.150 nan 0.000 0.494 179 V N -0.926 118.789 119.914 -0.333 0.000 3.621 179 V HA 0.296 4.434 4.120 0.031 0.000 0.285 179 V C 0.395 176.322 176.094 -0.279 0.000 1.346 179 V CA 0.646 62.703 62.300 -0.404 0.000 1.104 179 V CB -1.239 30.130 31.823 -0.756 0.000 0.913 179 V HN 0.788 nan 8.190 nan 0.000 0.432 180 N N -0.583 117.977 118.700 -0.233 0.000 3.116 180 N HA 0.254 5.012 4.740 0.031 0.000 0.244 180 N C -1.735 173.663 175.510 -0.188 0.000 1.485 180 N CA -0.439 52.503 53.050 -0.179 0.000 0.884 180 N CB 2.034 40.434 38.487 -0.145 0.000 1.415 180 N HN 0.143 nan 8.380 nan 0.000 0.524 181 D N 0.555 120.856 120.400 -0.166 0.000 2.358 181 D HA 0.312 4.971 4.640 0.031 0.000 0.244 181 D C -2.141 174.017 176.300 -0.236 0.000 1.163 181 D CA -0.613 53.277 54.000 -0.184 0.000 0.945 181 D CB 0.334 41.046 40.800 -0.148 0.000 1.152 181 D HN 0.276 nan 8.370 nan 0.000 0.451 182 P HA 0.162 nan 4.420 nan 0.000 0.276 182 P C 0.694 177.713 177.300 -0.468 0.000 1.230 182 P CA 0.135 62.919 63.100 -0.527 0.000 0.776 182 P CB 0.744 32.005 31.700 -0.732 0.000 0.888 183 G N 2.072 110.631 108.800 -0.402 0.000 2.179 183 G HA2 -0.304 3.675 3.960 0.031 0.000 0.260 183 G HA3 -0.304 3.675 3.960 0.031 0.000 0.260 183 G C 0.971 175.839 174.900 -0.053 0.000 0.977 183 G CA 0.408 45.441 45.100 -0.111 0.000 0.641 183 G HN 0.694 nan 8.290 nan 0.000 0.533 184 A N -0.686 122.080 122.820 -0.090 0.000 1.997 184 A HA 0.604 4.942 4.320 0.031 0.000 0.212 184 A C 0.918 178.488 177.584 -0.024 0.000 1.178 184 A CA 1.668 53.673 52.037 -0.054 0.000 0.698 184 A CB 0.243 19.198 19.000 -0.075 0.000 0.842 184 A HN 0.537 nan 8.150 nan 0.000 0.458 185 E N -2.881 117.299 120.200 -0.033 0.000 2.390 185 E HA 0.291 4.660 4.350 0.031 0.000 0.277 185 E C -1.936 174.682 176.600 0.030 0.000 0.939 185 E CA -0.817 55.586 56.400 0.006 0.000 0.769 185 E CB 1.574 31.257 29.700 -0.028 0.000 1.251 185 E HN 0.377 nan 8.360 nan 0.000 0.450 186 W N 3.974 125.217 121.300 -0.095 0.000 2.358 186 W HA 0.471 5.150 4.660 0.031 0.000 0.307 186 W C -1.114 175.302 176.519 -0.170 0.000 1.203 186 W CA 0.002 57.268 57.345 -0.132 0.000 1.279 186 W CB 0.280 29.656 29.460 -0.141 0.000 1.264 186 W HN 0.319 nan 8.180 nan 0.000 0.474 187 I N 6.812 126.981 120.570 -0.667 0.000 2.686 187 I HA 0.135 4.323 4.170 0.031 0.000 0.295 187 I C -1.202 174.349 176.117 -0.943 0.000 1.114 187 I CA -1.446 59.485 61.300 -0.615 0.000 1.038 187 I CB 1.767 39.584 38.000 -0.305 0.000 1.238 187 I HN 0.188 nan 8.210 nan 0.000 0.420 188 Y N 4.506 124.252 120.300 -0.924 0.000 2.486 188 Y HA 0.655 5.224 4.550 0.031 0.000 0.348 188 Y C 0.293 175.903 175.900 -0.484 0.000 1.000 188 Y CA -0.267 57.340 58.100 -0.822 0.000 1.253 188 Y CB 0.559 38.840 38.460 -0.299 0.000 1.140 188 Y HN 0.646 nan 8.280 nan 0.000 0.526 189 G N 2.618 110.898 108.800 -0.867 0.000 2.975 189 G HA2 0.518 4.497 3.960 0.031 0.000 0.291 189 G HA3 0.518 4.497 3.960 0.031 0.000 0.291 189 G C -0.988 173.178 174.900 -1.223 0.000 1.334 189 G CA -0.505 43.901 45.100 -1.156 0.000 0.843 189 G HN 0.710 nan 8.290 nan 0.000 0.548 190 A N -0.416 121.881 122.820 -0.872 0.000 2.916 190 A HA 0.259 4.597 4.320 0.031 0.000 0.254 190 A C 1.208 178.742 177.584 -0.084 0.000 1.544 190 A CA 0.009 51.823 52.037 -0.372 0.000 1.224 190 A CB -1.092 17.771 19.000 -0.229 0.000 1.012 190 A HN 0.560 nan 8.150 nan 0.000 0.636 191 N N -0.247 118.397 118.700 -0.093 0.000 2.216 191 N HA -0.072 4.687 4.740 0.031 0.000 0.183 191 N C 1.217 176.744 175.510 0.029 0.000 1.017 191 N CA 0.779 53.816 53.050 -0.022 0.000 0.861 191 N CB -0.033 38.325 38.487 -0.216 0.000 0.986 191 N HN 0.390 nan 8.380 nan 0.000 0.428 192 L N 1.134 122.367 121.223 0.017 0.000 2.395 192 L HA -0.027 4.332 4.340 0.031 0.000 0.218 192 L C 1.127 178.054 176.870 0.094 0.000 1.130 192 L CA 1.352 56.232 54.840 0.068 0.000 0.826 192 L CB -0.882 41.246 42.059 0.116 0.000 0.941 192 L HN 0.246 nan 8.230 nan 0.000 0.451 193 D N -1.001 119.425 120.400 0.043 0.000 2.117 193 D HA -0.214 4.445 4.640 0.031 0.000 0.198 193 D C 2.119 178.393 176.300 -0.043 0.000 0.982 193 D CA 1.183 55.178 54.000 -0.009 0.000 0.828 193 D CB -0.118 40.519 40.800 -0.273 0.000 0.967 193 D HN 0.372 nan 8.370 nan 0.000 0.464 194 W N 1.594 122.900 121.300 0.011 0.000 2.467 194 W HA 0.048 4.727 4.660 0.030 0.000 0.275 194 W C 2.566 179.078 176.519 -0.012 0.000 1.239 194 W CA 0.665 58.008 57.345 -0.004 0.000 1.266 194 W CB -0.025 29.404 29.460 -0.052 0.000 1.112 194 W HN -0.060 nan 8.180 nan 0.000 0.576 195 A N 0.232 123.167 122.820 0.192 0.000 1.929 195 A HA -0.004 4.335 4.320 0.031 0.000 0.216 195 A C 2.218 179.835 177.584 0.055 0.000 1.176 195 A CA 1.709 53.803 52.037 0.095 0.000 0.628 195 A CB -1.394 17.637 19.000 0.052 0.000 0.816 195 A HN 0.288 nan 8.150 nan 0.000 0.444 196 G N -0.287 108.550 108.800 0.061 0.000 2.422 196 G HA2 -0.174 3.804 3.960 0.031 0.000 0.218 196 G HA3 -0.174 3.804 3.960 0.031 0.000 0.218 196 G C 1.643 176.528 174.900 -0.025 0.000 1.140 196 G CA 0.930 46.037 45.100 0.013 0.000 0.775 196 G HN 0.388 nan 8.290 nan 0.000 0.545 197 K N 0.136 120.551 120.400 0.024 0.000 2.025 197 K HA 0.053 4.392 4.320 0.031 0.000 0.207 197 K C 2.362 178.982 176.600 0.034 0.000 1.049 197 K CA 0.317 56.617 56.287 0.022 0.000 0.933 197 K CB -0.811 31.739 32.500 0.083 0.000 0.714 197 K HN 0.251 nan 8.250 nan 0.000 0.438 198 L N 1.760 123.026 121.223 0.071 0.000 1.997 198 L HA -0.212 4.147 4.340 0.031 0.000 0.216 198 L C 2.223 179.073 176.870 -0.034 0.000 1.074 198 L CA 1.740 56.600 54.840 0.032 0.000 0.763 198 L CB -0.971 41.110 42.059 0.036 0.000 0.890 198 L HN -0.091 nan 8.230 nan 0.000 0.434 199 V N 0.226 120.089 119.914 -0.086 0.000 2.343 199 V HA -0.281 3.858 4.120 0.031 0.000 0.247 199 V C 2.593 178.575 176.094 -0.186 0.000 1.051 199 V CA 1.914 64.090 62.300 -0.206 0.000 1.036 199 V CB -0.540 31.083 31.823 -0.334 0.000 0.654 199 V HN 0.488 nan 8.190 nan 0.000 0.451 200 E N -0.167 119.959 120.200 -0.124 0.000 2.077 200 E HA -0.188 4.181 4.350 0.031 0.000 0.193 200 E C 2.449 179.023 176.600 -0.043 0.000 0.989 200 E CA 1.122 57.470 56.400 -0.086 0.000 0.800 200 E CB -0.123 29.523 29.700 -0.090 0.000 0.746 200 E HN 0.557 nan 8.360 nan 0.000 0.452 201 R N -0.119 120.364 120.500 -0.028 0.000 2.173 201 R HA 0.147 4.506 4.340 0.031 0.000 0.208 201 R C 2.165 178.463 176.300 -0.002 0.000 1.035 201 R CA 0.668 56.765 56.100 -0.006 0.000 1.004 201 R CB 0.086 30.393 30.300 0.011 0.000 0.917 201 R HN 0.041 nan 8.270 nan 0.000 0.462 202 A N 1.099 123.912 122.820 -0.012 0.000 1.968 202 A HA -0.110 4.229 4.320 0.031 0.000 0.217 202 A C 2.147 179.738 177.584 0.011 0.000 1.169 202 A CA 1.795 53.830 52.037 -0.004 0.000 0.638 202 A CB -0.313 18.679 19.000 -0.013 0.000 0.812 202 A HN 0.404 nan 8.150 nan 0.000 0.446 203 T N -5.678 108.882 114.554 0.011 0.000 2.990 203 T HA 0.407 4.776 4.350 0.031 0.000 0.249 203 T C 1.378 176.114 174.700 0.059 0.000 1.039 203 T CA 1.183 63.319 62.100 0.061 0.000 1.036 203 T CB 0.150 69.096 68.868 0.130 0.000 0.994 203 T HN 1.688 nan 8.240 nan 0.000 0.489 204 G N 1.417 110.236 108.800 0.031 0.000 2.137 204 G HA2 -0.147 3.832 3.960 0.031 0.000 0.237 204 G HA3 -0.147 3.832 3.960 0.031 0.000 0.237 204 G C -0.242 174.678 174.900 0.033 0.000 1.002 204 G CA 0.272 45.388 45.100 0.025 0.000 0.702 204 G HN 0.679 nan 8.290 nan 0.000 0.515 205 L N 0.970 122.221 121.223 0.048 0.000 2.401 205 L HA 0.457 4.816 4.340 0.031 0.000 0.266 205 L C 0.179 177.062 176.870 0.023 0.000 0.991 205 L CA -1.337 53.539 54.840 0.059 0.000 0.818 205 L CB 1.653 43.794 42.059 0.136 0.000 1.321 205 L HN 0.328 nan 8.230 nan 0.000 0.413 206 D N 2.183 122.580 120.400 -0.004 0.000 2.382 206 D HA 0.028 4.686 4.640 0.031 0.000 0.240 206 D C 0.997 177.277 176.300 -0.033 0.000 1.146 206 D CA -0.395 53.569 54.000 -0.061 0.000 0.897 206 D CB 1.852 42.600 40.800 -0.086 0.000 1.197 206 D HN 0.464 nan 8.370 nan 0.000 0.432 207 L N 0.129 121.271 121.223 -0.136 0.000 2.127 207 L HA -0.229 4.130 4.340 0.031 0.000 0.211 207 L C 2.523 179.452 176.870 0.097 0.000 1.089 207 L CA 1.405 56.196 54.840 -0.082 0.000 0.757 207 L CB -0.398 41.466 42.059 -0.325 0.000 0.899 207 L HN 0.547 nan 8.230 nan 0.000 0.434 208 E N 0.164 120.375 120.200 0.018 0.000 2.047 208 E HA -0.282 4.087 4.350 0.031 0.000 0.191 208 E C 2.130 178.847 176.600 0.194 0.000 0.987 208 E CA 1.516 58.060 56.400 0.240 0.000 0.799 208 E CB -0.111 29.686 29.700 0.161 0.000 0.752 208 E HN 0.373 nan 8.360 nan 0.000 0.449 209 Q N -1.418 118.456 119.800 0.124 0.000 2.172 209 Q HA -0.165 4.194 4.340 0.031 0.000 0.200 209 Q C 1.875 177.944 176.000 0.116 0.000 0.964 209 Q CA 1.202 57.064 55.803 0.099 0.000 0.855 209 Q CB -0.185 28.592 28.738 0.065 0.000 0.918 209 Q HN 0.476 nan 8.270 nan 0.000 0.444 210 Y N 0.337 120.667 120.300 0.051 0.000 2.163 210 Y HA -0.256 4.313 4.550 0.032 0.000 0.288 210 Y C 2.006 177.952 175.900 0.077 0.000 1.136 210 Y CA 1.267 59.399 58.100 0.053 0.000 1.147 210 Y CB -0.120 38.368 38.460 0.046 0.000 0.987 210 Y HN 0.196 nan 8.280 nan 0.000 0.509 211 L N 0.524 121.945 121.223 0.330 0.000 2.013 211 L HA -0.269 4.090 4.340 0.031 0.000 0.212 211 L C 2.282 179.216 176.870 0.108 0.000 1.073 211 L CA 2.130 57.123 54.840 0.255 0.000 0.753 211 L CB -0.908 41.346 42.059 0.326 0.000 0.890 211 L HN 0.276 nan 8.230 nan 0.000 0.432 212 Q N -0.475 119.381 119.800 0.092 0.000 2.083 212 Q HA -0.159 4.200 4.340 0.031 0.000 0.198 212 Q C 2.180 178.174 176.000 -0.010 0.000 0.969 212 Q CA 1.919 57.749 55.803 0.046 0.000 0.838 212 Q CB -0.033 28.738 28.738 0.056 0.000 0.900 212 Q HN 0.619 nan 8.270 nan 0.000 0.436 213 E N -0.665 119.503 120.200 -0.054 0.000 2.158 213 E HA -0.038 4.331 4.350 0.031 0.000 0.191 213 E C 1.096 177.600 176.600 -0.161 0.000 0.982 213 E CA 0.759 57.096 56.400 -0.105 0.000 0.823 213 E CB 0.144 29.766 29.700 -0.129 0.000 0.766 213 E HN 0.398 nan 8.360 nan 0.000 0.468 214 N N -0.432 118.125 118.700 -0.238 0.000 2.250 214 N HA 0.158 4.917 4.740 0.031 0.000 0.190 214 N C 1.377 176.824 175.510 -0.104 0.000 1.116 214 N CA 0.406 53.297 53.050 -0.265 0.000 0.881 214 N CB 1.200 39.310 38.487 -0.628 0.000 1.006 214 N HN 0.154 nan 8.380 nan 0.000 0.491 215 I N -0.663 119.879 120.570 -0.047 0.000 4.046 215 I HA 0.029 4.217 4.170 0.031 0.000 0.285 215 I C 1.564 177.675 176.117 -0.011 0.000 1.183 215 I CA 0.204 61.498 61.300 -0.010 0.000 1.337 215 I CB 0.237 38.254 38.000 0.028 0.000 1.478 215 I HN -0.016 nan 8.210 nan 0.000 0.452 216 C N 1.455 120.754 119.300 -0.000 0.000 2.476 216 C HA 0.043 4.521 4.460 0.031 0.000 0.278 216 C C 3.114 178.101 174.990 -0.006 0.000 1.274 216 C CA 1.061 60.082 59.018 0.004 0.000 1.713 216 C CB -0.979 26.773 27.740 0.019 0.000 2.039 216 C HN 0.566 nan 8.230 nan 0.000 0.484 217 A N 1.815 124.626 122.820 -0.016 0.000 1.877 217 A HA -0.098 4.241 4.320 0.031 0.000 0.216 217 A C 0.296 177.867 177.584 -0.021 0.000 1.186 217 A CA 1.896 53.921 52.037 -0.020 0.000 0.620 217 A CB -1.894 17.087 19.000 -0.031 0.000 0.822 217 A HN 0.469 nan 8.150 nan 0.000 0.443 218 P HA -0.087 nan 4.420 nan 0.000 0.217 218 P C 1.036 178.325 177.300 -0.017 0.000 1.150 218 P CA 0.879 63.964 63.100 -0.025 0.000 0.832 218 P CB -0.080 31.601 31.700 -0.031 0.000 0.787 219 L N -2.640 118.574 121.223 -0.014 0.000 2.592 219 L HA 0.285 4.644 4.340 0.031 0.000 0.227 219 L C 1.397 178.267 176.870 0.001 0.000 1.127 219 L CA 0.487 55.323 54.840 -0.006 0.000 0.884 219 L CB -0.830 41.225 42.059 -0.007 0.000 1.065 219 L HN 0.104 nan 8.230 nan 0.000 0.457 220 G N 1.014 109.813 108.800 -0.002 0.000 2.153 220 G HA2 -0.299 3.680 3.960 0.031 0.000 0.252 220 G HA3 -0.299 3.680 3.960 0.031 0.000 0.252 220 G C 0.329 175.232 174.900 0.005 0.000 0.994 220 G CA -0.097 45.004 45.100 0.001 0.000 0.698 220 G HN 0.315 nan 8.290 nan 0.000 0.521 221 I N 1.355 121.929 120.570 0.007 0.000 2.648 221 I HA 0.325 4.514 4.170 0.031 0.000 0.284 221 I C 1.388 177.514 176.117 0.015 0.000 1.153 221 I CA 1.266 62.574 61.300 0.013 0.000 1.426 221 I CB 0.999 39.010 38.000 0.018 0.000 1.381 221 I HN 0.283 nan 8.210 nan 0.000 0.571 222 T N -0.313 114.251 114.554 0.016 0.000 3.571 222 T HA 0.209 4.578 4.350 0.031 0.000 0.292 222 T C -0.356 174.357 174.700 0.021 0.000 0.994 222 T CA -0.565 61.545 62.100 0.017 0.000 0.996 222 T CB -0.332 68.542 68.868 0.010 0.000 1.185 222 T HN 0.727 nan 8.240 nan 0.000 0.482 223 D N 0.455 120.873 120.400 0.029 0.000 3.279 223 D HA 0.194 4.853 4.640 0.031 0.000 0.336 223 D C -0.313 176.021 176.300 0.055 0.000 1.512 223 D CA -0.300 53.721 54.000 0.035 0.000 0.754 223 D CB -0.385 40.428 40.800 0.021 0.000 1.278 223 D HN 0.522 nan 8.370 nan 0.000 0.553 224 M N 0.831 120.466 119.600 0.058 0.000 2.122 224 M HA 0.459 4.957 4.480 0.031 0.000 0.269 224 M C -2.058 174.275 176.300 0.054 0.000 0.954 224 M CA 0.183 55.521 55.300 0.064 0.000 0.998 224 M CB 2.028 34.662 32.600 0.056 0.000 1.755 224 M HN 0.033 nan 8.290 nan 0.000 0.459 225 T N 2.175 116.765 114.554 0.060 0.000 2.889 225 T HA 0.495 4.864 4.350 0.031 0.000 0.315 225 T C -0.264 174.481 174.700 0.074 0.000 1.291 225 T CA -0.398 61.753 62.100 0.085 0.000 1.028 225 T CB 0.994 69.934 68.868 0.121 0.000 1.235 225 T HN 0.548 nan 8.240 nan 0.000 0.491 226 F N 1.408 121.450 119.950 0.153 0.000 2.293 226 F HA 0.325 4.870 4.527 0.031 0.000 0.297 226 F C 1.796 177.696 175.800 0.167 0.000 1.089 226 F CA 0.375 58.474 58.000 0.166 0.000 1.377 226 F CB 0.405 39.470 39.000 0.109 0.000 1.051 226 F HN 0.154 nan 8.300 nan 0.000 0.511 227 K N 1.934 122.510 120.400 0.294 0.000 2.403 227 K HA 0.131 4.469 4.320 0.031 0.000 0.235 227 K C 1.246 177.903 176.600 0.096 0.000 1.142 227 K CA -0.030 56.362 56.287 0.175 0.000 1.114 227 K CB 0.407 32.984 32.500 0.129 0.000 1.777 227 K HN 0.183 nan 8.250 nan 0.000 0.424 228 L N 1.098 122.358 121.223 0.061 0.000 2.131 228 L HA -0.185 4.174 4.340 0.031 0.000 0.210 228 L C 1.532 178.352 176.870 -0.083 0.000 1.092 228 L CA 1.924 56.706 54.840 -0.096 0.000 0.759 228 L CB -0.021 41.783 42.059 -0.425 0.000 0.903 228 L HN 0.541 nan 8.230 nan 0.000 0.435 229 Q N -0.778 119.001 119.800 -0.036 0.000 2.291 229 Q HA -0.203 4.156 4.340 0.031 0.000 0.205 229 Q C 1.539 177.531 176.000 -0.013 0.000 0.970 229 Q CA 1.152 56.939 55.803 -0.027 0.000 0.876 229 Q CB 0.048 28.785 28.738 -0.002 0.000 0.935 229 Q HN 0.656 nan 8.270 nan 0.000 0.455 230 Q N -0.137 119.663 119.800 0.001 0.000 2.320 230 Q HA 0.094 4.453 4.340 0.031 0.000 0.201 230 Q C -0.219 175.782 176.000 0.002 0.000 0.910 230 Q CA 0.050 55.856 55.803 0.006 0.000 0.946 230 Q CB 0.734 29.483 28.738 0.019 0.000 1.062 230 Q HN -0.009 nan 8.270 nan 0.000 0.503 231 R N 1.074 121.568 120.500 -0.010 0.000 2.587 231 R HA 0.184 4.543 4.340 0.031 0.000 0.283 231 R C -2.189 174.095 176.300 -0.025 0.000 1.472 231 R CA -1.629 54.464 56.100 -0.012 0.000 1.578 231 R CB 0.623 30.919 30.300 -0.008 0.000 1.130 231 R HN 0.056 nan 8.270 nan 0.000 0.602 232 P HA -0.172 nan 4.420 nan 0.000 0.222 232 P C 0.703 177.991 177.300 -0.021 0.000 1.147 232 P CA 1.149 64.236 63.100 -0.022 0.000 0.790 232 P CB 0.331 32.023 31.700 -0.014 0.000 0.780 233 D N 0.909 121.299 120.400 -0.016 0.000 2.117 233 D HA -0.170 4.489 4.640 0.031 0.000 0.198 233 D C 1.864 178.153 176.300 -0.018 0.000 0.982 233 D CA 1.296 55.288 54.000 -0.014 0.000 0.828 233 D CB -1.000 39.795 40.800 -0.009 0.000 0.967 233 D HN 0.278 nan 8.370 nan 0.000 0.464 234 M N -0.646 118.941 119.600 -0.023 0.000 2.394 234 M HA 0.200 4.699 4.480 0.031 0.000 0.266 234 M C 2.561 178.832 176.300 -0.048 0.000 1.098 234 M CA 0.440 55.724 55.300 -0.027 0.000 1.149 234 M CB -0.350 32.240 32.600 -0.017 0.000 1.369 234 M HN -0.077 nan 8.290 nan 0.000 0.450 235 L N 1.594 122.778 121.223 -0.065 0.000 2.079 235 L HA -0.123 4.235 4.340 0.031 0.000 0.210 235 L C 2.753 179.596 176.870 -0.045 0.000 1.081 235 L CA 1.622 56.414 54.840 -0.081 0.000 0.752 235 L CB -0.307 41.707 42.059 -0.076 0.000 0.896 235 L HN 0.456 nan 8.230 nan 0.000 0.433 236 A N -0.491 122.312 122.820 -0.029 0.000 2.066 236 A HA -0.097 4.242 4.320 0.031 0.000 0.218 236 A C 2.044 179.622 177.584 -0.009 0.000 1.157 236 A CA 1.079 53.106 52.037 -0.016 0.000 0.670 236 A CB -0.287 18.705 19.000 -0.013 0.000 0.804 236 A HN 0.526 nan 8.150 nan 0.000 0.453 237 R N -0.381 120.112 120.500 -0.012 0.000 2.508 237 R HA 0.110 4.469 4.340 0.031 0.000 0.300 237 R C 0.224 176.526 176.300 0.003 0.000 0.970 237 R CA -0.330 55.767 56.100 -0.005 0.000 1.102 237 R CB 0.211 30.504 30.300 -0.011 0.000 1.246 237 R HN 0.629 nan 8.270 nan 0.000 0.539 238 R N 1.158 121.657 120.500 -0.001 0.000 2.734 238 R HA 0.328 4.687 4.340 0.031 0.000 0.266 238 R C -0.244 176.088 176.300 0.054 0.000 1.044 238 R CA 0.096 56.207 56.100 0.018 0.000 1.128 238 R CB 0.412 30.697 30.300 -0.025 0.000 1.010 238 R HN -0.125 nan 8.270 nan 0.000 0.461 239 A N 2.192 125.065 122.820 0.087 0.000 2.351 239 A HA 0.220 4.558 4.320 0.031 0.000 0.257 239 A C -0.668 176.994 177.584 0.131 0.000 1.087 239 A CA -0.654 51.447 52.037 0.107 0.000 0.798 239 A CB 0.449 19.518 19.000 0.115 0.000 1.033 239 A HN 0.831 nan 8.150 nan 0.000 0.488 240 D N 1.008 121.488 120.400 0.132 0.000 2.181 240 D HA 0.348 5.007 4.640 0.031 0.000 0.248 240 D C -0.222 176.115 176.300 0.063 0.000 1.020 240 D CA -0.164 53.901 54.000 0.110 0.000 0.891 240 D CB 0.959 41.883 40.800 0.208 0.000 1.187 240 D HN 0.375 nan 8.370 nan 0.000 0.443 241 Q N 0.606 120.400 119.800 -0.009 0.000 2.352 241 Q HA 0.296 4.655 4.340 0.031 0.000 0.260 241 Q C 0.187 176.157 176.000 -0.051 0.000 0.976 241 Q CA -0.007 55.796 55.803 0.001 0.000 0.881 241 Q CB 0.795 29.536 28.738 0.004 0.000 1.235 241 Q HN 0.513 nan 8.270 nan 0.000 0.419 242 T N -1.060 113.516 114.554 0.036 0.000 2.856 242 T HA 0.528 4.897 4.350 0.031 0.000 0.283 242 T C -0.841 173.913 174.700 0.090 0.000 1.008 242 T CA -0.819 61.316 62.100 0.059 0.000 0.997 242 T CB 1.535 70.457 68.868 0.089 0.000 0.992 242 T HN 0.591 nan 8.240 nan 0.000 0.454 243 H N 0.929 119.998 119.070 -0.002 0.000 2.495 243 H HA 0.565 5.139 4.556 0.031 0.000 0.348 243 H C -0.145 175.184 175.328 0.002 0.000 1.113 243 H CA -0.870 55.176 56.048 -0.003 0.000 1.195 243 H CB 1.385 31.142 29.762 -0.010 0.000 1.521 243 H HN 0.687 nan 8.280 nan 0.000 0.509 244 R N 3.859 124.129 120.500 -0.384 0.000 2.234 244 R HA 0.162 4.521 4.340 0.031 0.000 0.324 244 R C -0.738 175.472 176.300 -0.150 0.000 1.054 244 R CA -0.643 55.328 56.100 -0.215 0.000 0.912 244 R CB 0.085 30.252 30.300 -0.221 0.000 1.030 244 R HN 0.739 nan 8.270 nan 0.000 0.455 245 N N 1.119 119.840 118.700 0.035 0.000 2.447 245 N HA -0.099 4.659 4.740 0.031 0.000 0.263 245 N C 0.968 176.493 175.510 0.025 0.000 1.226 245 N CA 0.350 53.454 53.050 0.090 0.000 0.906 245 N CB 1.212 39.742 38.487 0.071 0.000 1.060 245 N HN 0.611 nan 8.380 nan 0.000 0.468 246 S N 1.353 117.084 115.700 0.051 0.000 2.428 246 S HA -0.088 4.401 4.470 0.031 0.000 0.230 246 S C 1.726 176.331 174.600 0.009 0.000 1.014 246 S CA 0.535 58.745 58.200 0.017 0.000 0.957 246 S CB -0.194 63.031 63.200 0.041 0.000 0.784 246 S HN 0.577 nan 8.310 nan 0.000 0.499 247 A N 3.278 126.109 122.820 0.019 0.000 1.832 247 A HA -0.075 4.263 4.320 0.031 0.000 0.214 247 A C 1.910 179.494 177.584 0.001 0.000 1.200 247 A CA 1.631 53.674 52.037 0.010 0.000 0.610 247 A CB -0.746 18.264 19.000 0.015 0.000 0.842 247 A HN 0.703 nan 8.150 nan 0.000 0.444 248 D N -3.355 117.047 120.400 0.002 0.000 2.398 248 D HA 0.307 4.966 4.640 0.031 0.000 0.210 248 D C 1.142 177.435 176.300 -0.013 0.000 1.094 248 D CA 0.973 54.970 54.000 -0.004 0.000 0.839 248 D CB -0.314 40.487 40.800 0.002 0.000 0.963 248 D HN 0.919 nan 8.370 nan 0.000 0.506 249 G N 0.915 109.704 108.800 -0.018 0.000 2.184 249 G HA2 -0.380 3.598 3.960 0.031 0.000 0.264 249 G HA3 -0.380 3.598 3.960 0.031 0.000 0.264 249 G C 0.383 175.266 174.900 -0.028 0.000 0.975 249 G CA 0.250 45.329 45.100 -0.035 0.000 0.642 249 G HN 0.627 nan 8.290 nan 0.000 0.536 250 R N 0.208 120.703 120.500 -0.008 0.000 2.641 250 R HA 0.534 4.893 4.340 0.031 0.000 0.269 250 R C 0.819 177.127 176.300 0.013 0.000 1.074 250 R CA -0.374 55.728 56.100 0.004 0.000 1.133 250 R CB 0.154 30.463 30.300 0.015 0.000 1.029 250 R HN 0.520 nan 8.270 nan 0.000 0.488 251 L N 1.555 122.790 121.223 0.021 0.000 2.325 251 L HA 0.642 5.001 4.340 0.031 0.000 0.279 251 L C -0.378 176.536 176.870 0.074 0.000 1.054 251 L CA -0.445 54.417 54.840 0.037 0.000 0.804 251 L CB 1.443 43.519 42.059 0.028 0.000 1.200 251 L HN 0.725 nan 8.230 nan 0.000 0.436 252 R N 1.277 121.841 120.500 0.107 0.000 2.836 252 R HA 0.524 4.883 4.340 0.031 0.000 0.269 252 R C -1.276 175.129 176.300 0.174 0.000 1.010 252 R CA -0.961 55.222 56.100 0.139 0.000 0.930 252 R CB 0.750 31.129 30.300 0.131 0.000 1.218 252 R HN 0.612 nan 8.270 nan 0.000 0.473 253 Y N 1.157 121.496 120.300 0.065 0.000 2.511 253 Y HA 0.236 4.805 4.550 0.031 0.000 0.332 253 Y C -0.560 175.378 175.900 0.063 0.000 1.177 253 Y CA 1.046 59.184 58.100 0.063 0.000 1.422 253 Y CB 0.806 39.294 38.460 0.045 0.000 1.271 253 Y HN 0.865 nan 8.280 nan 0.000 0.550 267 F N 0.503 120.346 119.950 -0.179 0.000 2.631 267 F HA 0.597 5.144 4.527 0.032 0.000 0.308 267 F C 1.028 176.876 175.800 0.080 0.000 1.097 267 F CA 0.085 58.037 58.000 -0.079 0.000 0.952 267 F CB 1.808 40.788 39.000 -0.035 0.000 1.307 267 F HN 0.652 nan 8.300 nan 0.000 0.450 268 G N 0.312 109.297 108.800 0.309 0.000 2.650 268 G HA2 0.112 4.091 3.960 0.031 0.000 0.214 268 G HA3 0.112 4.091 3.960 0.031 0.000 0.214 268 G C 1.383 176.450 174.900 0.279 0.000 1.136 268 G CA 0.669 45.942 45.100 0.287 0.000 0.789 268 G HN 0.895 nan 8.290 nan 0.000 0.536 269 G N -1.035 107.913 108.800 0.247 0.000 2.683 269 G HA2 0.400 4.379 3.960 0.031 0.000 0.213 269 G HA3 0.400 4.379 3.960 0.031 0.000 0.213 269 G C 0.444 175.477 174.900 0.221 0.000 1.142 269 G CA 0.229 45.461 45.100 0.220 0.000 0.793 269 G HN 0.484 nan 8.290 nan 0.000 0.534 270 Q N -3.150 116.793 119.800 0.238 0.000 2.630 270 Q HA 0.555 4.913 4.340 0.031 0.000 0.295 270 Q C 0.179 176.320 176.000 0.235 0.000 0.944 270 Q CA -0.147 55.762 55.803 0.176 0.000 0.766 270 Q CB 1.288 30.093 28.738 0.111 0.000 1.471 270 Q HN 0.572 nan 8.270 nan 0.000 0.416 271 G N -1.086 107.775 108.800 0.102 0.000 2.184 271 G HA2 -0.177 3.802 3.960 0.031 0.000 0.206 271 G HA3 -0.177 3.802 3.960 0.031 0.000 0.206 271 G C -0.491 174.413 174.900 0.007 0.000 0.995 271 G CA -0.146 45.036 45.100 0.138 0.000 0.651 271 G HN 0.487 nan 8.290 nan 0.000 0.511 272 V N 1.743 121.520 119.914 -0.229 0.000 2.461 272 V HA 0.624 4.763 4.120 0.031 0.000 0.275 272 V C 0.233 176.195 176.094 -0.220 0.000 1.047 272 V CA -0.263 61.832 62.300 -0.342 0.000 0.955 272 V CB 0.824 32.364 31.823 -0.472 0.000 0.988 272 V HN 0.210 nan 8.190 nan 0.000 0.471 273 F N 3.615 123.544 119.950 -0.035 0.000 2.399 273 F HA 0.697 5.243 4.527 0.031 0.000 0.334 273 F C 0.603 176.419 175.800 0.025 0.000 1.097 273 F CA 0.111 58.126 58.000 0.026 0.000 1.076 273 F CB 1.990 41.010 39.000 0.034 0.000 1.162 273 F HN 0.605 nan 8.300 nan 0.000 0.495 274 S N 0.621 116.449 115.700 0.214 0.000 2.615 274 S HA 0.698 5.186 4.470 0.031 0.000 0.268 274 S C -0.707 173.921 174.600 0.047 0.000 1.146 274 S CA -0.971 57.309 58.200 0.135 0.000 0.818 274 S CB 0.924 64.213 63.200 0.149 0.000 1.111 274 S HN 0.916 nan 8.310 nan 0.000 0.465 275 G N 0.782 109.582 108.800 -0.001 0.000 2.467 275 G HA2 0.524 4.503 3.960 0.031 0.000 0.257 275 G HA3 0.524 4.503 3.960 0.031 0.000 0.257 275 G C -1.655 173.150 174.900 -0.158 0.000 1.227 275 G CA -1.774 43.260 45.100 -0.109 0.000 0.835 275 G HN 0.505 nan 8.290 nan 0.000 0.556 276 P HA -0.105 nan 4.420 nan 0.000 0.218 276 P C 1.995 179.298 177.300 0.005 0.000 1.149 276 P CA 1.486 64.403 63.100 -0.304 0.000 0.817 276 P CB 0.072 31.474 31.700 -0.496 0.000 0.785 277 G N -0.060 108.716 108.800 -0.040 0.000 2.440 277 G HA2 -0.241 3.738 3.960 0.031 0.000 0.218 277 G HA3 -0.241 3.738 3.960 0.031 0.000 0.218 277 G C 1.755 176.686 174.900 0.051 0.000 1.154 277 G CA 0.928 46.030 45.100 0.004 0.000 0.767 277 G HN 0.227 nan 8.290 nan 0.000 0.552 278 S N -0.709 115.027 115.700 0.059 0.000 2.406 278 S HA -0.047 4.442 4.470 0.031 0.000 0.228 278 S C 1.926 176.596 174.600 0.115 0.000 1.020 278 S CA 0.656 58.900 58.200 0.073 0.000 0.965 278 S CB -0.326 62.913 63.200 0.065 0.000 0.798 278 S HN 0.492 nan 8.310 nan 0.000 0.488 279 Y N 1.207 121.544 120.300 0.062 0.000 2.242 279 Y HA -0.067 4.502 4.550 0.031 0.000 0.291 279 Y C 2.353 178.299 175.900 0.076 0.000 1.137 279 Y CA 1.216 59.370 58.100 0.090 0.000 1.181 279 Y CB -0.172 38.413 38.460 0.209 0.000 0.989 279 Y HN 0.139 nan 8.280 nan 0.000 0.527 280 M N 0.736 120.466 119.600 0.216 0.000 2.099 280 M HA -0.199 4.299 4.480 0.031 0.000 0.262 280 M C 1.905 178.257 176.300 0.087 0.000 1.067 280 M CA 1.750 57.142 55.300 0.154 0.000 1.124 280 M CB -0.783 31.901 32.600 0.140 0.000 1.353 280 M HN 0.148 nan 8.290 nan 0.000 0.410 281 K N -0.868 119.576 120.400 0.072 0.000 2.127 281 K HA -0.185 4.153 4.320 0.031 0.000 0.208 281 K C 1.839 178.450 176.600 0.017 0.000 1.047 281 K CA 1.704 58.035 56.287 0.074 0.000 0.927 281 K CB -0.416 32.111 32.500 0.046 0.000 0.716 281 K HN 0.256 nan 8.250 nan 0.000 0.450 282 V N 1.654 121.521 119.914 -0.079 0.000 2.270 282 V HA -0.234 3.905 4.120 0.031 0.000 0.245 282 V C 2.236 178.227 176.094 -0.172 0.000 1.043 282 V CA 1.593 63.789 62.300 -0.172 0.000 1.014 282 V CB -0.435 31.186 31.823 -0.337 0.000 0.645 282 V HN 0.269 nan 8.190 nan 0.000 0.447 283 L N -0.425 120.677 121.223 -0.202 0.000 2.079 283 L HA -0.231 4.128 4.340 0.031 0.000 0.210 283 L C 2.635 179.537 176.870 0.052 0.000 1.081 283 L CA 2.024 56.796 54.840 -0.113 0.000 0.752 283 L CB -0.838 41.204 42.059 -0.029 0.000 0.896 283 L HN 0.456 nan 8.230 nan 0.000 0.433 284 H N -0.627 118.429 119.070 -0.023 0.000 2.363 284 H HA -0.124 4.450 4.556 0.031 0.000 0.301 284 H C 2.506 177.829 175.328 -0.008 0.000 1.074 284 H CA 1.477 57.527 56.048 0.003 0.000 1.354 284 H CB -0.008 29.762 29.762 0.013 0.000 1.397 284 H HN 0.131 nan 8.280 nan 0.000 0.516 285 S N -0.626 115.021 115.700 -0.090 0.000 2.374 285 S HA -0.125 4.363 4.470 0.031 0.000 0.227 285 S C 2.218 176.755 174.600 -0.105 0.000 1.037 285 S CA 1.466 59.583 58.200 -0.139 0.000 1.024 285 S CB -0.379 62.774 63.200 -0.078 0.000 0.861 285 S HN 0.467 nan 8.310 nan 0.000 0.456 286 L N 0.480 121.672 121.223 -0.052 0.000 2.027 286 L HA -0.047 4.311 4.340 0.031 0.000 0.206 286 L C 2.502 179.377 176.870 0.009 0.000 1.074 286 L CA 1.042 55.885 54.840 0.004 0.000 0.745 286 L CB -0.662 41.428 42.059 0.050 0.000 0.898 286 L HN 0.349 nan 8.230 nan 0.000 0.433 287 L N 1.163 122.394 121.223 0.014 0.000 1.990 287 L HA -0.245 4.114 4.340 0.031 0.000 0.213 287 L C 2.426 179.255 176.870 -0.070 0.000 1.072 287 L CA 2.044 56.880 54.840 -0.007 0.000 0.755 287 L CB -0.578 41.515 42.059 0.056 0.000 0.889 287 L HN 0.309 nan 8.230 nan 0.000 0.432 288 K N -0.534 119.798 120.400 -0.114 0.000 2.458 288 K HA 0.070 4.409 4.320 0.031 0.000 0.194 288 K C 0.108 176.649 176.600 -0.097 0.000 1.024 288 K CA 0.005 56.222 56.287 -0.118 0.000 1.108 288 K CB -0.149 32.241 32.500 -0.183 0.000 0.846 288 K HN 0.343 nan 8.250 nan 0.000 0.518 289 R N 1.296 121.747 120.500 -0.082 0.000 3.525 289 R HA -0.159 4.200 4.340 0.031 0.000 0.276 289 R C 0.258 176.524 176.300 -0.056 0.000 1.116 289 R CA 1.013 57.079 56.100 -0.056 0.000 0.745 289 R CB -2.195 28.075 30.300 -0.049 0.000 1.185 289 R HN 0.699 nan 8.270 nan 0.000 0.454 290 D N 0.222 120.577 120.400 -0.076 0.000 2.347 290 D HA -0.046 4.613 4.640 0.031 0.000 0.215 290 D C 1.330 177.602 176.300 -0.047 0.000 0.976 290 D CA 1.103 55.061 54.000 -0.069 0.000 0.884 290 D CB 0.057 40.799 40.800 -0.098 0.000 0.915 290 D HN 0.524 nan 8.370 nan 0.000 0.526 291 G N 1.220 109.996 108.800 -0.040 0.000 2.159 291 G HA2 -0.304 3.675 3.960 0.031 0.000 0.256 291 G HA3 -0.304 3.675 3.960 0.031 0.000 0.256 291 G C 0.898 175.784 174.900 -0.023 0.000 0.977 291 G CA 0.653 45.738 45.100 -0.025 0.000 0.652 291 G HN 0.491 nan 8.290 nan 0.000 0.531 292 L N -2.207 118.998 121.223 -0.030 0.000 2.529 292 L HA 0.611 4.969 4.340 0.031 0.000 0.223 292 L C 2.123 178.978 176.870 -0.026 0.000 1.113 292 L CA 0.860 55.684 54.840 -0.027 0.000 0.861 292 L CB -0.271 41.771 42.059 -0.028 0.000 1.012 292 L HN 0.216 nan 8.230 nan 0.000 0.461 293 L N -1.038 120.170 121.223 -0.025 0.000 2.388 293 L HA 0.367 4.726 4.340 0.031 0.000 0.209 293 L C -0.088 176.780 176.870 -0.003 0.000 1.061 293 L CA 0.156 54.985 54.840 -0.018 0.000 0.834 293 L CB 0.609 42.652 42.059 -0.028 0.000 1.029 293 L HN 0.201 nan 8.230 nan 0.000 0.473 294 L N -0.708 120.513 121.223 -0.003 0.000 2.556 294 L HA 0.295 4.654 4.340 0.031 0.000 0.257 294 L C -0.664 176.211 176.870 0.007 0.000 0.955 294 L CA -0.193 54.652 54.840 0.009 0.000 0.850 294 L CB 1.952 44.020 42.059 0.014 0.000 1.398 294 L HN -0.075 nan 8.230 nan 0.000 0.412 295 Q N 4.310 124.118 119.800 0.013 0.000 2.313 295 Q HA 0.231 4.589 4.340 0.031 0.000 0.266 295 Q C -1.719 174.290 176.000 0.014 0.000 0.989 295 Q CA -1.292 54.517 55.803 0.010 0.000 0.890 295 Q CB 1.369 30.114 28.738 0.012 0.000 1.200 295 Q HN 0.391 nan 8.270 nan 0.000 0.396 296 P HA -0.239 nan 4.420 nan 0.000 0.216 296 P C 0.588 177.900 177.300 0.019 0.000 1.157 296 P CA 1.492 64.596 63.100 0.007 0.000 0.880 296 P CB 0.291 31.987 31.700 -0.006 0.000 0.791 297 Q N -1.403 118.406 119.800 0.016 0.000 2.135 297 Q HA -0.121 4.238 4.340 0.031 0.000 0.204 297 Q C 2.079 178.099 176.000 0.035 0.000 0.981 297 Q CA 2.252 58.068 55.803 0.021 0.000 0.856 297 Q CB -1.243 27.504 28.738 0.015 0.000 0.902 297 Q HN 0.270 nan 8.270 nan 0.000 0.425 298 T N -0.665 113.910 114.554 0.034 0.000 2.942 298 T HA -0.040 4.329 4.350 0.031 0.000 0.265 298 T C 1.838 176.576 174.700 0.063 0.000 1.062 298 T CA 0.890 63.014 62.100 0.040 0.000 1.139 298 T CB -0.127 68.759 68.868 0.031 0.000 0.883 298 T HN 0.028 nan 8.240 nan 0.000 0.468 299 V N 2.279 122.239 119.914 0.078 0.000 2.427 299 V HA -0.162 3.977 4.120 0.031 0.000 0.248 299 V C 2.319 178.556 176.094 0.238 0.000 1.051 299 V CA 1.610 63.995 62.300 0.142 0.000 1.048 299 V CB -0.559 31.338 31.823 0.124 0.000 0.666 299 V HN 0.410 nan 8.190 nan 0.000 0.456 300 D N 0.285 120.776 120.400 0.152 0.000 2.133 300 D HA -0.181 4.478 4.640 0.031 0.000 0.195 300 D C 2.126 178.541 176.300 0.192 0.000 0.997 300 D CA 1.281 55.376 54.000 0.157 0.000 0.840 300 D CB -0.338 40.502 40.800 0.067 0.000 0.947 300 D HN 0.349 nan 8.370 nan 0.000 0.452 301 L N 0.097 121.392 121.223 0.121 0.000 2.079 301 L HA -0.183 4.176 4.340 0.031 0.000 0.210 301 L C 2.595 179.506 176.870 0.068 0.000 1.081 301 L CA 0.918 55.807 54.840 0.081 0.000 0.752 301 L CB -0.395 41.692 42.059 0.046 0.000 0.896 301 L HN 0.053 nan 8.230 nan 0.000 0.433 302 M N -1.353 118.284 119.600 0.062 0.000 2.202 302 M HA -0.200 4.299 4.480 0.031 0.000 0.262 302 M C 1.425 177.582 176.300 -0.239 0.000 1.063 302 M CA 1.823 57.062 55.300 -0.102 0.000 1.097 302 M CB -0.258 32.236 32.600 -0.176 0.000 1.382 302 M HN 0.121 nan 8.290 nan 0.000 0.413 303 F N -0.327 119.627 119.950 0.007 0.000 2.693 303 F HA 0.122 4.667 4.527 0.032 0.000 0.303 303 F C 0.655 176.453 175.800 -0.003 0.000 1.097 303 F CA -0.270 57.732 58.000 0.004 0.000 1.330 303 F CB 0.141 39.150 39.000 0.015 0.000 1.067 303 F HN 0.010 nan 8.300 nan 0.000 0.565 304 Q N 1.362 121.235 119.800 0.121 0.000 2.271 304 Q HA 0.303 4.662 4.340 0.031 0.000 0.258 304 Q C -2.462 173.565 176.000 0.044 0.000 0.936 304 Q CA -2.750 53.102 55.803 0.080 0.000 0.909 304 Q CB 0.812 29.591 28.738 0.069 0.000 1.253 304 Q HN -0.044 nan 8.270 nan 0.000 0.440 305 P HA -0.047 nan 4.420 nan 0.000 0.258 305 P C -0.098 177.234 177.300 0.053 0.000 1.187 305 P CA 0.442 63.566 63.100 0.040 0.000 0.767 305 P CB 0.541 32.262 31.700 0.035 0.000 0.770 306 A N 5.457 128.323 122.820 0.077 0.000 2.030 306 A HA 0.034 4.373 4.320 0.031 0.000 0.215 306 A C 0.966 178.605 177.584 0.092 0.000 1.164 306 A CA 0.648 52.735 52.037 0.085 0.000 0.697 306 A CB -0.271 18.799 19.000 0.117 0.000 0.827 306 A HN 0.424 nan 8.150 nan 0.000 0.457 307 L N 1.520 122.810 121.223 0.112 0.000 2.426 307 L HA 0.189 4.548 4.340 0.031 0.000 0.271 307 L C -0.096 176.818 176.870 0.073 0.000 1.169 307 L CA 0.005 54.911 54.840 0.110 0.000 0.836 307 L CB 0.306 42.435 42.059 0.117 0.000 1.112 307 L HN 0.384 nan 8.230 nan 0.000 0.465 308 E N 3.930 124.172 120.200 0.070 0.000 2.398 308 E HA 0.068 4.437 4.350 0.031 0.000 0.263 308 E C -1.553 175.073 176.600 0.044 0.000 1.046 308 E CA -1.168 55.263 56.400 0.051 0.000 0.908 308 E CB 0.107 29.837 29.700 0.049 0.000 0.963 308 E HN 0.350 nan 8.360 nan 0.000 0.431 309 P HA -0.291 nan 4.420 nan 0.000 0.217 309 P C 1.219 178.535 177.300 0.027 0.000 1.158 309 P CA 1.399 64.515 63.100 0.026 0.000 0.887 309 P CB 0.156 31.868 31.700 0.021 0.000 0.792 310 R N 0.125 120.642 120.500 0.028 0.000 2.081 310 R HA -0.091 4.268 4.340 0.031 0.000 0.235 310 R C 2.111 178.433 176.300 0.037 0.000 1.131 310 R CA 1.427 57.544 56.100 0.028 0.000 0.960 310 R CB -1.049 29.265 30.300 0.025 0.000 0.856 310 R HN 0.232 nan 8.270 nan 0.000 0.436 311 L N 0.927 122.179 121.223 0.048 0.000 2.109 311 L HA -0.122 4.237 4.340 0.031 0.000 0.207 311 L C 2.534 179.438 176.870 0.057 0.000 1.086 311 L CA 1.695 56.575 54.840 0.067 0.000 0.760 311 L CB -0.632 41.483 42.059 0.093 0.000 0.910 311 L HN 0.364 nan 8.230 nan 0.000 0.437 312 E N 0.149 120.372 120.200 0.039 0.000 2.274 312 E HA -0.236 4.132 4.350 0.031 0.000 0.194 312 E C 1.955 178.556 176.600 0.001 0.000 0.996 312 E CA 0.780 57.186 56.400 0.011 0.000 0.840 312 E CB -0.117 29.591 29.700 0.014 0.000 0.772 312 E HN 0.379 nan 8.360 nan 0.000 0.491 313 E N 1.450 121.660 120.200 0.015 0.000 2.028 313 E HA -0.254 4.114 4.350 0.031 0.000 0.191 313 E C 2.208 178.823 176.600 0.025 0.000 0.988 313 E CA 1.869 58.279 56.400 0.016 0.000 0.799 313 E CB -0.023 29.689 29.700 0.019 0.000 0.755 313 E HN 0.507 nan 8.360 nan 0.000 0.447 314 Q N 0.459 120.283 119.800 0.039 0.000 2.167 314 Q HA -0.114 4.245 4.340 0.031 0.000 0.202 314 Q C 2.207 178.257 176.000 0.082 0.000 0.970 314 Q CA 1.791 57.632 55.803 0.062 0.000 0.855 314 Q CB -0.699 28.079 28.738 0.066 0.000 0.911 314 Q HN 0.263 nan 8.270 nan 0.000 0.438 315 M N 0.043 119.668 119.600 0.041 0.000 2.159 315 M HA -0.153 4.346 4.480 0.031 0.000 0.263 315 M C 1.053 177.327 176.300 -0.042 0.000 1.063 315 M CA 1.662 56.941 55.300 -0.035 0.000 1.110 315 M CB -0.157 32.297 32.600 -0.243 0.000 1.374 315 M HN 0.366 nan 8.290 nan 0.000 0.411 316 N N 0.064 118.745 118.700 -0.032 0.000 2.142 316 N HA -0.161 4.598 4.740 0.031 0.000 0.186 316 N C 1.646 177.162 175.510 0.010 0.000 1.023 316 N CA 1.169 54.204 53.050 -0.026 0.000 0.852 316 N CB -0.402 38.071 38.487 -0.024 0.000 0.998 316 N HN 0.545 nan 8.380 nan 0.000 0.424 317 Q N 0.203 120.027 119.800 0.040 0.000 2.014 317 Q HA -0.233 4.126 4.340 0.031 0.000 0.207 317 Q C 2.013 178.062 176.000 0.082 0.000 0.993 317 Q CA 1.814 57.651 55.803 0.057 0.000 0.850 317 Q CB -0.349 28.433 28.738 0.072 0.000 0.916 317 Q HN 0.513 nan 8.270 nan 0.000 0.417 318 H N 0.051 119.144 119.070 0.038 0.000 2.319 318 H HA -0.120 4.455 4.556 0.031 0.000 0.297 318 H C 1.968 177.340 175.328 0.074 0.000 1.097 318 H CA 2.194 58.286 56.048 0.073 0.000 1.285 318 H CB -0.109 29.726 29.762 0.121 0.000 1.368 318 H HN 0.152 nan 8.280 nan 0.000 0.495 319 M N -0.161 119.406 119.600 -0.055 0.000 2.132 319 M HA -0.134 4.365 4.480 0.031 0.000 0.263 319 M C 1.607 177.849 176.300 -0.097 0.000 1.065 319 M CA 1.642 56.889 55.300 -0.089 0.000 1.122 319 M CB -0.036 32.554 32.600 -0.018 0.000 1.365 319 M HN 0.300 nan 8.290 nan 0.000 0.411 320 D N 0.687 121.053 120.400 -0.057 0.000 2.178 320 D HA -0.084 4.575 4.640 0.031 0.000 0.201 320 D C 1.816 178.086 176.300 -0.051 0.000 0.980 320 D CA 1.448 55.422 54.000 -0.044 0.000 0.842 320 D CB -0.122 40.666 40.800 -0.021 0.000 0.948 320 D HN 0.340 nan 8.370 nan 0.000 0.472 321 A N 0.242 123.027 122.820 -0.058 0.000 2.123 321 A HA 0.032 4.371 4.320 0.031 0.000 0.214 321 A C 1.185 178.733 177.584 -0.059 0.000 1.152 321 A CA 0.608 52.624 52.037 -0.036 0.000 0.728 321 A CB 0.044 19.049 19.000 0.007 0.000 0.814 321 A HN 0.180 nan 8.150 nan 0.000 0.464 322 S N -0.502 115.091 115.700 -0.179 0.000 2.150 322 S HA 0.417 4.906 4.470 0.031 0.000 0.171 322 S C -1.858 172.542 174.600 -0.334 0.000 1.620 322 S CA -1.014 57.019 58.200 -0.280 0.000 1.190 322 S CB 1.087 63.981 63.200 -0.510 0.000 1.102 322 S HN 0.222 nan 8.310 nan 0.000 0.464 323 P HA -0.125 nan 4.420 nan 0.000 0.229 323 P C 1.398 178.632 177.300 -0.109 0.000 1.160 323 P CA 0.910 63.944 63.100 -0.111 0.000 0.777 323 P CB -0.309 31.369 31.700 -0.036 0.000 0.814 324 H N -0.497 118.529 119.070 -0.073 0.000 2.423 324 H HA 0.043 4.617 4.556 0.031 0.000 0.297 324 H C 1.809 177.107 175.328 -0.050 0.000 1.075 324 H CA 0.683 56.697 56.048 -0.056 0.000 1.342 324 H CB -0.911 28.828 29.762 -0.039 0.000 1.395 324 H HN 0.162 nan 8.280 nan 0.000 0.530 325 I N 0.676 120.903 120.570 -0.572 0.000 2.364 325 I HA -0.154 4.035 4.170 0.031 0.000 0.241 325 I C 0.532 176.513 176.117 -0.226 0.000 1.082 325 I CA 0.678 61.721 61.300 -0.429 0.000 1.401 325 I CB -0.260 37.276 38.000 -0.773 0.000 1.126 325 I HN 0.167 nan 8.210 nan 0.000 0.429 326 N N 0.515 119.034 118.700 -0.302 0.000 2.681 326 N HA -0.245 4.513 4.740 0.031 0.000 0.259 326 N C 0.244 175.815 175.510 0.102 0.000 1.066 326 N CA 0.357 53.362 53.050 -0.076 0.000 0.717 326 N CB -1.373 37.086 38.487 -0.046 0.000 0.885 326 N HN 0.316 nan 8.380 nan 0.000 0.547 327 Y N -0.825 119.470 120.300 -0.007 0.000 2.193 327 Y HA -0.119 4.449 4.550 0.030 0.000 0.285 327 Y C 2.429 178.261 175.900 -0.113 0.000 1.166 327 Y CA 1.845 59.834 58.100 -0.185 0.000 1.181 327 Y CB -0.462 37.885 38.460 -0.188 0.000 0.976 327 Y HN 0.468 nan 8.280 nan 0.000 0.520 328 G N -0.984 107.890 108.800 0.122 0.000 2.509 328 G HA2 0.204 4.183 3.960 0.031 0.000 0.218 328 G HA3 0.204 4.183 3.960 0.031 0.000 0.218 328 G C 1.523 176.465 174.900 0.071 0.000 1.124 328 G CA 0.774 45.902 45.100 0.048 0.000 0.776 328 G HN 0.736 nan 8.290 nan 0.000 0.547 329 G N 0.942 109.831 108.800 0.149 0.000 2.601 329 G HA2 -0.323 3.656 3.960 0.031 0.000 0.306 329 G HA3 -0.323 3.656 3.960 0.031 0.000 0.306 329 G C -0.443 174.424 174.900 -0.056 0.000 1.172 329 G CA 0.701 45.804 45.100 0.004 0.000 0.966 329 G HN 0.354 nan 8.290 nan 0.000 0.542 330 P HA 0.095 nan 4.420 nan 0.000 0.229 330 P C 1.368 178.785 177.300 0.196 0.000 1.160 330 P CA 1.484 64.650 63.100 0.109 0.000 0.777 330 P CB -0.280 31.551 31.700 0.219 0.000 0.814 331 M N -0.725 118.911 119.600 0.060 0.000 2.240 331 M HA 0.333 4.832 4.480 0.031 0.000 0.317 331 M C -2.257 174.065 176.300 0.036 0.000 1.087 331 M CA -1.834 53.434 55.300 -0.052 0.000 1.176 331 M CB -1.293 31.190 32.600 -0.195 0.000 1.439 331 M HN -0.325 nan 8.290 nan 0.000 0.452 332 P HA -0.024 nan 4.420 nan 0.000 0.261 332 P C 0.650 177.960 177.300 0.017 0.000 1.183 332 P CA 0.169 63.314 63.100 0.074 0.000 0.761 332 P CB 0.348 32.088 31.700 0.067 0.000 0.785 333 M N 2.432 122.041 119.600 0.015 0.000 2.089 333 M HA -0.107 4.392 4.480 0.031 0.000 0.257 333 M C 0.600 176.889 176.300 -0.017 0.000 1.071 333 M CA 1.749 57.042 55.300 -0.010 0.000 1.096 333 M CB -0.855 31.734 32.600 -0.017 0.000 1.330 333 M HN 0.060 nan 8.290 nan 0.000 0.403 334 V N 1.809 121.717 119.914 -0.010 0.000 2.407 334 V HA 0.492 4.631 4.120 0.031 0.000 0.278 334 V C 0.118 176.203 176.094 -0.015 0.000 1.037 334 V CA -0.413 61.879 62.300 -0.014 0.000 0.900 334 V CB 1.906 33.724 31.823 -0.008 0.000 0.983 334 V HN 0.285 nan 8.190 nan 0.000 0.459 335 L N 4.689 125.897 121.223 -0.026 0.000 2.794 335 L HA 0.509 4.867 4.340 0.031 0.000 0.261 335 L C -1.007 175.839 176.870 -0.039 0.000 0.989 335 L CA -0.642 54.176 54.840 -0.036 0.000 0.900 335 L CB 2.544 44.569 42.059 -0.057 0.000 1.473 335 L HN 0.629 nan 8.230 nan 0.000 0.414 336 R N 2.072 122.548 120.500 -0.040 0.000 2.204 336 R HA 0.539 4.898 4.340 0.031 0.000 0.341 336 R C -0.890 175.382 176.300 -0.047 0.000 1.035 336 R CA -0.428 55.651 56.100 -0.036 0.000 0.887 336 R CB 0.752 31.037 30.300 -0.025 0.000 1.114 336 R HN 0.490 nan 8.270 nan 0.000 0.473 337 R N 0.981 121.450 120.500 -0.053 0.000 2.919 337 R HA 0.566 4.924 4.340 0.031 0.000 0.260 337 R C -0.609 175.661 176.300 -0.050 0.000 1.067 337 R CA -0.781 55.283 56.100 -0.060 0.000 1.003 337 R CB 1.650 31.904 30.300 -0.076 0.000 1.192 337 R HN 0.389 nan 8.270 nan 0.000 0.488 338 S N -0.733 114.943 115.700 -0.040 0.000 2.851 338 S HA 0.681 5.170 4.470 0.031 0.000 0.317 338 S C -1.680 172.935 174.600 0.025 0.000 1.144 338 S CA -0.679 57.514 58.200 -0.011 0.000 0.862 338 S CB 0.781 63.989 63.200 0.013 0.000 1.259 338 S HN 0.360 nan 8.310 nan 0.000 0.564 339 F N 0.514 120.411 119.950 -0.090 0.000 2.520 339 F HA 0.688 5.234 4.527 0.033 0.000 0.322 339 F C 0.667 176.472 175.800 0.008 0.000 1.103 339 F CA -0.051 57.925 58.000 -0.041 0.000 0.926 339 F CB 1.703 40.709 39.000 0.010 0.000 1.154 339 F HN 0.717 nan 8.300 nan 0.000 0.453 340 G N 4.059 112.700 108.800 -0.265 0.000 3.182 340 G HA2 0.416 4.395 3.960 0.031 0.000 0.167 340 G HA3 0.416 4.395 3.960 0.031 0.000 0.167 340 G C -1.050 173.818 174.900 -0.053 0.000 1.537 340 G CA -0.647 44.376 45.100 -0.128 0.000 1.046 340 G HN 0.518 nan 8.290 nan 0.000 0.580 341 L N 0.674 121.832 121.223 -0.107 0.000 2.324 341 L HA 0.561 4.920 4.340 0.031 0.000 0.274 341 L C 0.870 177.683 176.870 -0.095 0.000 1.012 341 L CA 0.250 55.070 54.840 -0.033 0.000 0.859 341 L CB 1.362 43.414 42.059 -0.012 0.000 1.224 341 L HN 0.958 nan 8.230 nan 0.000 0.429 342 G N 1.904 110.669 108.800 -0.058 0.000 2.231 342 G HA2 -0.011 3.968 3.960 0.031 0.000 0.206 342 G HA3 -0.011 3.968 3.960 0.031 0.000 0.206 342 G C 0.203 175.070 174.900 -0.054 0.000 0.996 342 G CA -0.224 44.876 45.100 -0.001 0.000 0.645 342 G HN 1.089 nan 8.290 nan 0.000 0.498 343 G N -0.989 107.455 108.800 -0.592 0.000 2.340 343 G HA2 0.536 4.515 3.960 0.031 0.000 0.299 343 G HA3 0.536 4.515 3.960 0.031 0.000 0.299 343 G C -1.170 172.966 174.900 -1.273 0.000 1.291 343 G CA -0.396 44.250 45.100 -0.758 0.000 0.841 343 G HN 0.723 nan 8.290 nan 0.000 0.500 344 I N 0.929 121.225 120.570 -0.457 0.000 2.441 344 I HA 0.356 4.545 4.170 0.031 0.000 0.287 344 I C -0.061 175.921 176.117 -0.224 0.000 1.049 344 I CA -0.264 60.892 61.300 -0.240 0.000 1.381 344 I CB 1.090 39.103 38.000 0.022 0.000 1.409 344 I HN 0.179 nan 8.210 nan 0.000 0.523 345 I N 5.440 125.906 120.570 -0.173 0.000 2.377 345 I HA 0.413 4.601 4.170 0.031 0.000 0.293 345 I C 0.440 176.515 176.117 -0.070 0.000 0.987 345 I CA -0.689 60.550 61.300 -0.100 0.000 1.185 345 I CB 1.704 39.665 38.000 -0.064 0.000 1.341 345 I HN 0.584 nan 8.210 nan 0.000 0.455 346 A N 6.730 129.511 122.820 -0.065 0.000 2.454 346 A HA 0.367 4.705 4.320 0.031 0.000 0.260 346 A C 0.670 178.228 177.584 -0.043 0.000 1.106 346 A CA -0.176 51.816 52.037 -0.075 0.000 0.780 346 A CB 0.151 19.082 19.000 -0.115 0.000 1.044 346 A HN 0.885 nan 8.150 nan 0.000 0.498 347 L N 1.553 122.752 121.223 -0.040 0.000 2.612 347 L HA 0.164 4.522 4.340 0.031 0.000 0.230 347 L C 0.769 177.626 176.870 -0.022 0.000 1.140 347 L CA 0.413 55.240 54.840 -0.022 0.000 0.896 347 L CB -0.451 41.597 42.059 -0.017 0.000 1.065 347 L HN 0.955 nan 8.230 nan 0.000 0.447 348 E N -2.302 117.877 120.200 -0.036 0.000 2.423 348 E HA 0.206 4.575 4.350 0.031 0.000 0.280 348 E C -1.529 175.039 176.600 -0.053 0.000 1.030 348 E CA -1.000 55.380 56.400 -0.032 0.000 0.812 348 E CB 0.972 30.656 29.700 -0.026 0.000 1.313 348 E HN -0.210 nan 8.360 nan 0.000 0.456 349 D N 1.447 121.824 120.400 -0.039 0.000 2.488 349 D HA 0.032 4.690 4.640 0.031 0.000 0.238 349 D C 0.926 177.181 176.300 -0.076 0.000 1.138 349 D CA 0.022 53.990 54.000 -0.053 0.000 0.873 349 D CB 0.997 41.789 40.800 -0.013 0.000 1.183 349 D HN 0.333 nan 8.370 nan 0.000 0.458 350 L N 1.535 122.663 121.223 -0.159 0.000 2.141 350 L HA -0.070 4.289 4.340 0.031 0.000 0.209 350 L C 0.845 177.737 176.870 0.037 0.000 1.094 350 L CA 1.540 56.269 54.840 -0.186 0.000 0.763 350 L CB -0.228 41.456 42.059 -0.627 0.000 0.908 350 L HN 0.419 nan 8.230 nan 0.000 0.437 351 D N -1.452 118.999 120.400 0.085 0.000 2.668 351 D HA 0.397 5.056 4.640 0.031 0.000 0.234 351 D C 0.455 176.810 176.300 0.092 0.000 1.349 351 D CA 0.615 54.696 54.000 0.135 0.000 0.889 351 D CB -0.097 40.849 40.800 0.245 0.000 1.520 351 D HN 0.206 nan 8.370 nan 0.000 0.521 352 G N 2.888 111.723 108.800 0.057 0.000 2.614 352 G HA2 -0.368 3.611 3.960 0.031 0.000 0.303 352 G HA3 -0.368 3.611 3.960 0.031 0.000 0.303 352 G C 0.770 175.705 174.900 0.058 0.000 1.270 352 G CA 0.656 45.786 45.100 0.050 0.000 0.988 352 G HN 0.461 nan 8.290 nan 0.000 0.551 353 E N 1.248 121.487 120.200 0.066 0.000 2.489 353 E HA 0.157 4.525 4.350 0.031 0.000 0.193 353 E C 2.101 178.772 176.600 0.118 0.000 1.057 353 E CA 0.411 56.863 56.400 0.087 0.000 0.866 353 E CB 0.030 29.775 29.700 0.074 0.000 0.916 353 E HN 0.384 nan 8.360 nan 0.000 0.500 354 N N -0.439 118.321 118.700 0.100 0.000 2.331 354 N HA -0.065 4.694 4.740 0.031 0.000 0.180 354 N C -0.019 175.537 175.510 0.077 0.000 1.019 354 N CA 0.683 53.789 53.050 0.094 0.000 0.881 354 N CB 0.149 38.674 38.487 0.063 0.000 0.972 354 N HN 0.180 nan 8.380 nan 0.000 0.435 355 W N 0.591 121.740 121.300 -0.252 0.000 3.831 355 W HA 0.416 5.094 4.660 0.031 0.000 0.369 355 W C -0.612 175.558 176.519 -0.581 0.000 1.128 355 W CA -1.033 55.918 57.345 -0.657 0.000 0.988 355 W CB 0.034 29.120 29.460 -0.623 0.000 1.678 355 W HN -0.441 nan 8.180 nan 0.000 0.619 356 R N 2.895 122.891 120.500 -0.841 0.000 2.522 356 R HA 0.160 4.519 4.340 0.031 0.000 0.284 356 R C 0.189 176.355 176.300 -0.223 0.000 1.032 356 R CA -0.264 55.527 56.100 -0.516 0.000 1.049 356 R CB 0.256 30.138 30.300 -0.696 0.000 0.956 356 R HN 0.066 nan 8.270 nan 0.000 0.422 357 R N 2.154 122.636 120.500 -0.030 0.000 2.543 357 R HA 0.127 4.486 4.340 0.031 0.000 0.268 357 R C 0.305 176.590 176.300 -0.025 0.000 1.067 357 R CA -0.744 55.353 56.100 -0.004 0.000 1.142 357 R CB 0.427 30.759 30.300 0.054 0.000 1.110 357 R HN 0.500 nan 8.270 nan 0.000 0.549 358 K N 0.398 120.789 120.400 -0.016 0.000 2.550 358 K HA -0.062 4.277 4.320 0.031 0.000 0.280 358 K C 0.480 177.091 176.600 0.018 0.000 0.987 358 K CA 1.492 57.773 56.287 -0.009 0.000 1.048 358 K CB 0.044 32.543 32.500 -0.002 0.000 0.879 358 K HN 0.784 nan 8.250 nan 0.000 0.491 359 G N 2.315 111.134 108.800 0.033 0.000 2.137 359 G HA2 -0.262 3.717 3.960 0.031 0.000 0.237 359 G HA3 -0.262 3.717 3.960 0.031 0.000 0.237 359 G C -0.234 174.775 174.900 0.182 0.000 1.002 359 G CA 0.361 45.516 45.100 0.091 0.000 0.702 359 G HN 0.819 nan 8.290 nan 0.000 0.515 360 S N -0.564 115.213 115.700 0.129 0.000 2.480 360 S HA 0.760 5.249 4.470 0.031 0.000 0.286 360 S C -0.098 174.596 174.600 0.156 0.000 1.180 360 S CA -0.892 57.428 58.200 0.199 0.000 1.075 360 S CB 2.667 65.925 63.200 0.097 0.000 0.996 360 S HN 1.062 nan 8.310 nan 0.000 0.487 361 L N 2.735 124.111 121.223 0.255 0.000 2.334 361 L HA 0.762 5.120 4.340 0.031 0.000 0.277 361 L C 0.090 176.942 176.870 -0.030 0.000 1.075 361 L CA 0.687 55.523 54.840 -0.006 0.000 0.804 361 L CB 1.691 43.550 42.059 -0.334 0.000 1.174 361 L HN 1.020 nan 8.230 nan 0.000 0.438 362 T N 4.104 118.475 114.554 -0.305 0.000 2.942 362 T HA 0.564 4.933 4.350 0.031 0.000 0.327 362 T C -1.386 172.932 174.700 -0.637 0.000 1.360 362 T CA -0.280 61.421 62.100 -0.665 0.000 1.055 362 T CB 0.355 69.029 68.868 -0.324 0.000 1.261 362 T HN 0.481 nan 8.240 nan 0.000 0.485 363 F N 1.052 120.176 119.950 -1.377 0.000 3.129 363 F HA 0.775 5.320 4.527 0.030 0.000 0.326 363 F C 0.242 175.699 175.800 -0.573 0.000 1.202 363 F CA 0.117 57.734 58.000 -0.638 0.000 0.929 363 F CB 1.529 40.421 39.000 -0.181 0.000 1.473 363 F HN 0.882 nan 8.300 nan 0.000 0.512 364 G N -0.529 108.035 108.800 -0.393 0.000 2.846 364 G HA2 0.579 4.557 3.960 0.031 0.000 0.299 364 G HA3 0.579 4.557 3.960 0.031 0.000 0.299 364 G C -1.605 173.250 174.900 -0.074 0.000 1.242 364 G CA -0.382 44.628 45.100 -0.150 0.000 0.800 364 G HN 1.106 nan 8.290 nan 0.000 0.538 365 G N -1.805 106.957 108.800 -0.063 0.000 2.759 365 G HA2 0.584 4.562 3.960 0.031 0.000 0.297 365 G HA3 0.584 4.562 3.960 0.031 0.000 0.297 365 G C 0.892 175.815 174.900 0.038 0.000 1.434 365 G CA 0.547 45.620 45.100 -0.045 0.000 0.980 365 G HN 1.639 nan 8.290 nan 0.000 0.531 366 G N 2.223 111.022 108.800 -0.001 0.000 2.946 366 G HA2 -0.285 3.694 3.960 0.031 0.000 0.290 366 G HA3 -0.285 3.694 3.960 0.031 0.000 0.290 366 G C -0.597 174.436 174.900 0.221 0.000 1.077 366 G CA 1.673 46.838 45.100 0.107 0.000 0.808 366 G HN 0.664 nan 8.290 nan 0.000 0.792 367 P HA 0.158 nan 4.420 nan 0.000 0.261 367 P C -0.250 177.126 177.300 0.127 0.000 1.650 367 P CA -0.085 63.086 63.100 0.118 0.000 0.846 367 P CB -0.726 31.038 31.700 0.107 0.000 1.758 368 N N -0.472 118.329 118.700 0.168 0.000 2.727 368 N HA -0.180 4.578 4.740 0.031 0.000 0.249 368 N C -0.298 175.301 175.510 0.148 0.000 1.048 368 N CA 0.715 53.782 53.050 0.028 0.000 0.714 368 N CB -1.320 36.972 38.487 -0.323 0.000 0.959 368 N HN 0.401 nan 8.380 nan 0.000 0.544 369 I N 0.571 121.216 120.570 0.125 0.000 2.365 369 I HA 0.299 4.488 4.170 0.031 0.000 0.291 369 I C 0.504 176.701 176.117 0.132 0.000 1.004 369 I CA -0.450 60.809 61.300 -0.068 0.000 1.311 369 I CB 1.810 39.544 38.000 -0.443 0.000 1.401 369 I HN -0.144 nan 8.210 nan 0.000 0.491 370 V N 8.315 128.333 119.914 0.174 0.000 2.567 370 V HA 0.517 4.655 4.120 0.031 0.000 0.298 370 V C -1.173 175.109 176.094 0.313 0.000 1.047 370 V CA -0.288 62.132 62.300 0.200 0.000 0.880 370 V CB 1.447 33.393 31.823 0.205 0.000 1.009 370 V HN 0.817 nan 8.190 nan 0.000 0.429 371 W N 5.814 127.275 121.300 0.268 0.000 2.655 371 W HA 0.889 5.567 4.660 0.031 0.000 0.358 371 W C -1.372 175.308 176.519 0.268 0.000 1.100 371 W CA -0.904 56.628 57.345 0.313 0.000 1.195 371 W CB 1.734 31.438 29.460 0.407 0.000 1.403 371 W HN 0.697 nan 8.180 nan 0.000 0.589 372 Q N 1.276 121.458 119.800 0.637 0.000 2.364 372 Q HA 0.445 4.804 4.340 0.031 0.000 0.257 372 Q C -1.860 174.438 176.000 0.498 0.000 0.956 372 Q CA -0.636 55.428 55.803 0.434 0.000 0.924 372 Q CB 1.701 30.562 28.738 0.205 0.000 1.413 372 Q HN 0.372 nan 8.270 nan 0.000 0.418 373 I N 2.125 123.019 120.570 0.539 0.000 2.377 373 I HA 0.456 4.644 4.170 0.031 0.000 0.293 373 I C -0.600 175.748 176.117 0.386 0.000 0.987 373 I CA -0.447 61.130 61.300 0.461 0.000 1.185 373 I CB 1.452 39.825 38.000 0.622 0.000 1.341 373 I HN 0.845 nan 8.210 nan 0.000 0.455 374 D N 8.553 129.082 120.400 0.215 0.000 2.434 374 D HA 0.362 5.021 4.640 0.031 0.000 0.275 374 D C -1.909 174.400 176.300 0.016 0.000 1.172 374 D CA -1.992 52.091 54.000 0.138 0.000 0.916 374 D CB 1.743 42.652 40.800 0.182 0.000 1.041 374 D HN 0.099 nan 8.370 nan 0.000 0.501 375 P HA -0.152 nan 4.420 nan 0.000 0.216 375 P C 1.289 178.535 177.300 -0.089 0.000 1.150 375 P CA 1.137 64.126 63.100 -0.185 0.000 0.837 375 P CB 0.479 31.932 31.700 -0.411 0.000 0.786 376 K N -0.233 120.140 120.400 -0.045 0.000 2.057 376 K HA -0.034 4.305 4.320 0.031 0.000 0.206 376 K C 1.984 178.602 176.600 0.030 0.000 1.050 376 K CA 1.433 57.717 56.287 -0.005 0.000 0.935 376 K CB -0.690 31.817 32.500 0.011 0.000 0.715 376 K HN -0.053 nan 8.250 nan 0.000 0.439 377 A N -0.134 122.717 122.820 0.052 0.000 2.067 377 A HA 0.155 4.493 4.320 0.031 0.000 0.217 377 A C 1.463 179.059 177.584 0.020 0.000 1.156 377 A CA 1.015 53.096 52.037 0.073 0.000 0.683 377 A CB -0.609 18.463 19.000 0.120 0.000 0.808 377 A HN 0.568 nan 8.150 nan 0.000 0.455 378 G N -1.599 107.183 108.800 -0.029 0.000 2.147 378 G HA2 -0.196 3.783 3.960 0.031 0.000 0.244 378 G HA3 -0.196 3.783 3.960 0.031 0.000 0.244 378 G C -0.090 174.694 174.900 -0.192 0.000 1.005 378 G CA 0.532 45.599 45.100 -0.055 0.000 0.713 378 G HN 0.527 nan 8.290 nan 0.000 0.515 379 L N -0.755 120.327 121.223 -0.236 0.000 2.333 379 L HA 0.835 5.194 4.340 0.031 0.000 0.263 379 L C 0.617 177.443 176.870 -0.074 0.000 1.014 379 L CA -0.951 53.704 54.840 -0.309 0.000 0.820 379 L CB 2.432 44.112 42.059 -0.631 0.000 1.352 379 L HN 0.602 nan 8.230 nan 0.000 0.421 380 C N -0.767 118.532 119.300 -0.002 0.000 2.686 380 C HA 0.915 5.394 4.460 0.031 0.000 0.318 380 C C -0.110 174.993 174.990 0.187 0.000 1.160 380 C CA -0.530 58.580 59.018 0.153 0.000 1.396 380 C CB 0.976 28.846 27.740 0.216 0.000 1.924 380 C HN 0.900 nan 8.230 nan 0.000 0.471 381 T N 1.179 115.911 114.554 0.298 0.000 2.861 381 T HA 0.706 5.075 4.350 0.031 0.000 0.287 381 T C -1.169 173.845 174.700 0.524 0.000 1.003 381 T CA -0.480 61.857 62.100 0.396 0.000 0.977 381 T CB 1.569 70.627 68.868 0.316 0.000 0.996 381 T HN 1.325 nan 8.240 nan 0.000 0.448 382 L N 2.785 124.343 121.223 0.558 0.000 2.349 382 L HA 0.838 5.197 4.340 0.031 0.000 0.278 382 L C -0.590 176.534 176.870 0.422 0.000 0.996 382 L CA -0.805 54.345 54.840 0.516 0.000 0.825 382 L CB 1.241 43.585 42.059 0.476 0.000 1.243 382 L HN 1.065 nan 8.230 nan 0.000 0.412 383 A N 5.214 128.270 122.820 0.395 0.000 2.273 383 A HA 0.630 4.969 4.320 0.031 0.000 0.315 383 A C -1.356 176.368 177.584 0.233 0.000 1.256 383 A CA -0.285 51.891 52.037 0.232 0.000 0.851 383 A CB 0.138 19.385 19.000 0.412 0.000 1.172 383 A HN 0.629 nan 8.150 nan 0.000 0.508 384 F N 2.461 122.388 119.950 -0.039 0.000 2.444 384 F HA 0.740 5.286 4.527 0.031 0.000 0.342 384 F C -0.861 174.814 175.800 -0.209 0.000 1.121 384 F CA -0.304 57.688 58.000 -0.014 0.000 0.997 384 F CB 1.184 40.161 39.000 -0.037 0.000 1.130 384 F HN 0.545 nan 8.300 nan 0.000 0.454 385 F N 2.248 122.329 119.950 0.218 0.000 2.640 385 F HA 0.464 5.010 4.527 0.031 0.000 0.324 385 F C -0.421 175.508 175.800 0.214 0.000 1.077 385 F CA -0.832 57.288 58.000 0.201 0.000 0.965 385 F CB 1.762 40.806 39.000 0.075 0.000 1.351 385 F HN 0.152 nan 8.300 nan 0.000 0.487 386 Q N 2.570 122.599 119.800 0.381 0.000 2.965 386 Q HA 0.387 4.746 4.340 0.031 0.000 0.288 386 Q C -1.656 174.457 176.000 0.190 0.000 0.974 386 Q CA -0.266 55.694 55.803 0.260 0.000 0.849 386 Q CB 1.805 30.681 28.738 0.231 0.000 1.280 386 Q HN 0.488 nan 8.270 nan 0.000 0.441 387 L N 0.690 122.004 121.223 0.153 0.000 2.541 387 L HA 0.418 4.777 4.340 0.031 0.000 0.266 387 L C -0.818 176.053 176.870 0.002 0.000 0.966 387 L CA -0.006 54.872 54.840 0.063 0.000 0.871 387 L CB 1.544 43.624 42.059 0.035 0.000 1.232 387 L HN 0.060 nan 8.230 nan 0.000 0.408 388 E N 5.479 125.681 120.200 0.003 0.000 2.250 388 E HA 0.547 4.916 4.350 0.031 0.000 0.269 388 E C -2.515 173.953 176.600 -0.219 0.000 1.018 388 E CA -1.640 54.754 56.400 -0.009 0.000 0.873 388 E CB 1.423 31.191 29.700 0.113 0.000 1.134 388 E HN 0.401 nan 8.360 nan 0.000 0.403 389 P HA 0.042 nan 4.420 nan 0.000 0.279 389 P C 0.012 177.315 177.300 0.005 0.000 1.276 389 P CA -0.582 62.510 63.100 -0.014 0.000 0.801 389 P CB 0.774 32.481 31.700 0.011 0.000 1.127 390 W N 1.577 122.824 121.300 -0.089 0.000 2.123 390 W HA -0.010 4.669 4.660 0.031 0.000 0.351 390 W C 0.388 176.826 176.519 -0.135 0.000 1.292 390 W CA 0.657 57.932 57.345 -0.115 0.000 1.263 390 W CB -0.368 29.029 29.460 -0.105 0.000 1.165 390 W HN 0.666 nan 8.180 nan 0.000 0.590 391 N N 2.713 120.556 118.700 -1.429 0.000 2.754 391 N HA -0.285 4.474 4.740 0.031 0.000 0.248 391 N C -0.948 174.227 175.510 -0.558 0.000 1.093 391 N CA 1.441 53.857 53.050 -1.056 0.000 0.699 391 N CB -1.675 36.422 38.487 -0.650 0.000 1.016 391 N HN 0.540 nan 8.380 nan 0.000 0.552 392 D N -0.788 119.294 120.400 -0.530 0.000 2.443 392 D HA 0.146 4.805 4.640 0.031 0.000 0.239 392 D C -1.060 175.023 176.300 -0.362 0.000 1.136 392 D CA -1.339 52.430 54.000 -0.385 0.000 0.879 392 D CB 0.906 41.472 40.800 -0.390 0.000 1.195 392 D HN 0.132 nan 8.370 nan 0.000 0.443 393 P HA -0.124 nan 4.420 nan 0.000 0.215 393 P C 1.419 178.575 177.300 -0.239 0.000 1.157 393 P CA 0.863 63.827 63.100 -0.228 0.000 0.859 393 P CB -0.069 31.529 31.700 -0.170 0.000 0.786 394 V N -2.824 116.939 119.914 -0.252 0.000 2.488 394 V HA -0.174 3.965 4.120 0.031 0.000 0.246 394 V C 2.074 177.963 176.094 -0.343 0.000 1.046 394 V CA 1.679 63.827 62.300 -0.254 0.000 1.053 394 V CB -1.756 29.937 31.823 -0.216 0.000 0.679 394 V HN 0.083 nan 8.190 nan 0.000 0.458 395 C N 0.396 119.394 119.300 -0.502 0.000 2.432 395 C HA -0.060 4.418 4.460 0.031 0.000 0.277 395 C C 2.912 177.617 174.990 -0.475 0.000 1.249 395 C CA 1.735 60.254 59.018 -0.832 0.000 1.725 395 C CB -1.282 25.715 27.740 -1.239 0.000 2.028 395 C HN 0.726 nan 8.230 nan 0.000 0.477 396 R N 1.126 121.393 120.500 -0.389 0.000 2.083 396 R HA -0.193 4.166 4.340 0.031 0.000 0.237 396 R C 1.785 178.014 176.300 -0.119 0.000 1.137 396 R CA 2.474 58.430 56.100 -0.239 0.000 0.951 396 R CB -0.604 29.539 30.300 -0.262 0.000 0.851 396 R HN 0.542 nan 8.270 nan 0.000 0.434 397 D N -0.551 119.757 120.400 -0.153 0.000 2.104 397 D HA -0.152 4.507 4.640 0.031 0.000 0.194 397 D C 1.752 178.013 176.300 -0.065 0.000 0.994 397 D CA 1.200 55.130 54.000 -0.116 0.000 0.830 397 D CB 0.051 40.764 40.800 -0.144 0.000 0.959 397 D HN 0.119 nan 8.370 nan 0.000 0.452 398 L N 0.297 121.457 121.223 -0.105 0.000 2.017 398 L HA -0.103 4.255 4.340 0.031 0.000 0.208 398 L C 2.557 179.629 176.870 0.337 0.000 1.073 398 L CA 1.564 56.357 54.840 -0.078 0.000 0.745 398 L CB -1.319 40.428 42.059 -0.520 0.000 0.894 398 L HN 0.099 nan 8.230 nan 0.000 0.432 399 T N -1.243 113.525 114.554 0.358 0.000 2.833 399 T HA -0.208 4.161 4.350 0.031 0.000 0.269 399 T C 2.149 177.143 174.700 0.489 0.000 1.054 399 T CA 1.192 63.633 62.100 0.567 0.000 1.135 399 T CB -0.116 69.003 68.868 0.419 0.000 0.869 399 T HN 0.204 nan 8.240 nan 0.000 0.466 400 R N 0.642 121.304 120.500 0.270 0.000 2.062 400 R HA -0.090 4.269 4.340 0.031 0.000 0.231 400 R C 2.968 179.343 176.300 0.125 0.000 1.136 400 R CA 1.850 58.055 56.100 0.174 0.000 0.948 400 R CB -0.491 29.812 30.300 0.004 0.000 0.845 400 R HN 0.545 nan 8.270 nan 0.000 0.430 401 T N -1.255 113.344 114.554 0.075 0.000 2.915 401 T HA -0.153 4.216 4.350 0.031 0.000 0.269 401 T C 1.668 176.506 174.700 0.231 0.000 1.071 401 T CA 0.995 63.125 62.100 0.051 0.000 1.132 401 T CB -0.405 68.482 68.868 0.032 0.000 0.878 401 T HN 0.250 nan 8.240 nan 0.000 0.479 402 F N 2.677 122.780 119.950 0.255 0.000 2.069 402 F HA 0.011 4.557 4.527 0.031 0.000 0.298 402 F C 2.203 178.140 175.800 0.227 0.000 1.113 402 F CA 1.633 59.788 58.000 0.260 0.000 1.214 402 F CB -0.628 38.583 39.000 0.352 0.000 0.978 402 F HN 0.196 nan 8.300 nan 0.000 0.474 403 E N -0.844 119.198 120.200 -0.263 0.000 2.077 403 E HA -0.243 4.126 4.350 0.031 0.000 0.193 403 E C 2.032 178.565 176.600 -0.112 0.000 0.989 403 E CA 1.620 57.870 56.400 -0.249 0.000 0.800 403 E CB -0.481 29.321 29.700 0.170 0.000 0.746 403 E HN 0.575 nan 8.360 nan 0.000 0.452 404 H N 0.364 119.241 119.070 -0.322 0.000 2.390 404 H HA -0.139 4.436 4.556 0.031 0.000 0.298 404 H C 1.956 177.216 175.328 -0.113 0.000 1.106 404 H CA 1.668 57.505 56.048 -0.352 0.000 1.297 404 H CB -0.165 29.342 29.762 -0.426 0.000 1.375 404 H HN 0.218 nan 8.280 nan 0.000 0.509 405 A N 0.588 123.434 122.820 0.044 0.000 1.854 405 A HA -0.100 4.239 4.320 0.031 0.000 0.214 405 A C 2.316 179.895 177.584 -0.008 0.000 1.192 405 A CA 1.661 53.716 52.037 0.030 0.000 0.611 405 A CB -0.682 18.352 19.000 0.057 0.000 0.832 405 A HN 0.490 nan 8.150 nan 0.000 0.442 406 I N -3.514 117.010 120.570 -0.078 0.000 2.439 406 I HA -0.125 4.064 4.170 0.031 0.000 0.251 406 I C 2.147 178.254 176.117 -0.017 0.000 1.139 406 I CA 1.338 62.557 61.300 -0.135 0.000 1.438 406 I CB -0.825 37.012 38.000 -0.273 0.000 1.085 406 I HN 0.296 nan 8.210 nan 0.000 0.427 407 Y N 1.498 121.758 120.300 -0.066 0.000 2.181 407 Y HA -0.117 4.451 4.550 0.031 0.000 0.288 407 Y C 2.780 178.715 175.900 0.059 0.000 1.146 407 Y CA 1.833 59.951 58.100 0.030 0.000 1.164 407 Y CB -0.520 37.960 38.460 0.034 0.000 0.982 407 Y HN 0.291 nan 8.280 nan 0.000 0.515 408 A N -0.272 122.650 122.820 0.170 0.000 1.877 408 A HA -0.270 4.069 4.320 0.031 0.000 0.216 408 A C 2.157 179.781 177.584 0.067 0.000 1.186 408 A CA 1.911 54.008 52.037 0.100 0.000 0.620 408 A CB -0.779 18.259 19.000 0.064 0.000 0.822 408 A HN 0.533 nan 8.150 nan 0.000 0.443 409 Q N -1.997 117.832 119.800 0.049 0.000 2.049 409 Q HA -0.202 4.157 4.340 0.031 0.000 0.198 409 Q C 1.995 178.017 176.000 0.037 0.000 0.971 409 Q CA 1.795 57.612 55.803 0.024 0.000 0.833 409 Q CB -0.339 28.394 28.738 -0.008 0.000 0.896 409 Q HN 0.738 nan 8.270 nan 0.000 0.434 410 Y N 1.711 121.971 120.300 -0.066 0.000 2.049 410 Y HA -0.316 4.252 4.550 0.031 0.000 0.277 410 Y C 2.469 178.341 175.900 -0.047 0.000 1.143 410 Y CA 2.655 60.709 58.100 -0.076 0.000 1.115 410 Y CB -0.419 37.959 38.460 -0.136 0.000 0.975 410 Y HN 0.289 nan 8.280 nan 0.000 0.487 411 Q N -0.521 119.222 119.800 -0.095 0.000 2.089 411 Q HA -0.116 4.243 4.340 0.031 0.000 0.195 411 Q C 1.111 177.034 176.000 -0.129 0.000 0.963 411 Q CA 1.372 57.057 55.803 -0.196 0.000 0.834 411 Q CB -0.370 28.407 28.738 0.064 0.000 0.906 411 Q HN 0.553 nan 8.270 nan 0.000 0.452 412 Q N 0.838 120.613 119.800 -0.041 0.000 2.268 412 Q HA 0.392 4.751 4.340 0.031 0.000 0.289 412 Q C -0.529 175.453 176.000 -0.030 0.000 0.893 412 Q CA -0.176 55.611 55.803 -0.026 0.000 1.057 412 Q CB 1.527 30.270 28.738 0.010 0.000 1.173 412 Q HN 0.427 nan 8.270 nan 0.000 0.449 413 G N 0.000 108.766 108.800 -0.056 0.000 5.446 413 G HA2 0.000 3.979 3.960 0.031 0.000 0.244 413 G HA3 0.000 3.979 3.960 0.031 0.000 0.244 413 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 413 G HN 0.000 nan 8.290 nan 0.000 0.925