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_A DATA FIRST_RESID 10 DATA SEQUENCE AADPVVLMET AFRKAVKSRQ IPGAVIMARD ASGNLNYTRC FGARTVRRDE DATA SEQUENCE NNQLPPLQVD TPCRLASATK LLTTIMALQC MERGLVDLDE TVDRLLPDLS DATA SEQUENCE AMPVLEGFDD AGNARLRERR GKITLRHLLT HTSGLSYVFL HPLLREYMAQ DATA SEQUENCE GHLQSAEKFG IQSRLAPPAV NDPGAEWIYG ANLDWAGKLV ERATGLDLEQ DATA SEQUENCE YLQENICAPL GITDMTFKLQ QRPDMLARRA DQTHRNSADG RLRYDDSVYF DATA SEQUENCE RADGEECFGG QGVFSGPGSY MKVLHSLLKR DGLLLQPQTV DLMFQPALEP DATA SEQUENCE RLEEQMNQHM DASPHINYGG PMPMVLRRSF GLGGIIALED LDGENWRRKG DATA SEQUENCE SLTFGGGPNI VWQIDPKAGL CTLAFFQLEP WNDPVCRDLT RTFEHAIYAQ DATA SEQUENCE YQQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.628 177.584 0.073 0.000 1.274 10 A CA 0.000 52.096 52.037 0.099 0.000 0.836 10 A CB 0.000 19.081 19.000 0.134 0.000 0.831 11 A N -0.500 122.361 122.820 0.069 0.000 2.246 11 A HA 0.583 4.906 4.320 0.006 0.000 0.291 11 A C 0.516 178.131 177.584 0.053 0.000 1.103 11 A CA 0.523 52.590 52.037 0.049 0.000 0.844 11 A CB -0.121 18.901 19.000 0.037 0.000 1.136 11 A HN 0.758 nan 8.150 nan 0.000 0.500 12 D N 0.133 120.558 120.400 0.042 0.000 2.084 12 D HA -0.066 4.578 4.640 0.006 0.000 0.194 12 D C -0.881 175.448 176.300 0.047 0.000 0.990 12 D CA 2.201 56.226 54.000 0.041 0.000 0.826 12 D CB -1.202 39.616 40.800 0.030 0.000 0.971 12 D HN 0.388 nan 8.370 nan 0.000 0.453 13 P HA -0.072 nan 4.420 nan 0.000 0.218 13 P C 1.528 178.872 177.300 0.073 0.000 1.149 13 P CA 0.644 63.773 63.100 0.049 0.000 0.817 13 P CB 0.148 31.873 31.700 0.042 0.000 0.785 14 V N 0.119 120.078 119.914 0.075 0.000 2.379 14 V HA -0.167 3.957 4.120 0.006 0.000 0.245 14 V C 2.553 178.741 176.094 0.158 0.000 1.044 14 V CA 1.955 64.322 62.300 0.112 0.000 1.036 14 V CB -1.348 30.524 31.823 0.083 0.000 0.664 14 V HN 0.035 nan 8.190 nan 0.000 0.453 15 V N -1.848 118.143 119.914 0.127 0.000 2.626 15 V HA -0.163 3.961 4.120 0.006 0.000 0.252 15 V C 2.119 178.281 176.094 0.112 0.000 1.067 15 V CA 1.672 64.046 62.300 0.124 0.000 1.081 15 V CB -0.844 31.034 31.823 0.093 0.000 0.686 15 V HN 0.446 nan 8.190 nan 0.000 0.468 16 L N -0.705 120.575 121.223 0.095 0.000 2.095 16 L HA -0.035 4.308 4.340 0.006 0.000 0.204 16 L C 2.765 179.697 176.870 0.103 0.000 1.080 16 L CA 1.970 56.858 54.840 0.079 0.000 0.759 16 L CB -0.518 41.573 42.059 0.053 0.000 0.914 16 L HN 0.337 nan 8.230 nan 0.000 0.439 17 M N 0.443 120.129 119.600 0.144 0.000 2.067 17 M HA -0.230 4.253 4.480 0.006 0.000 0.260 17 M C 1.996 178.456 176.300 0.266 0.000 1.069 17 M CA 1.981 57.416 55.300 0.224 0.000 1.117 17 M CB -0.353 32.410 32.600 0.271 0.000 1.334 17 M HN 0.224 nan 8.290 nan 0.000 0.407 18 E N -0.022 120.316 120.200 0.230 0.000 2.130 18 E HA -0.220 4.133 4.350 0.006 0.000 0.196 18 E C 1.842 178.524 176.600 0.137 0.000 0.998 18 E CA 2.300 58.832 56.400 0.219 0.000 0.806 18 E CB -0.266 29.621 29.700 0.312 0.000 0.738 18 E HN 0.761 nan 8.360 nan 0.000 0.459 19 T N -1.234 113.395 114.554 0.125 0.000 2.857 19 T HA 0.015 4.368 4.350 0.006 0.000 0.266 19 T C 2.104 176.826 174.700 0.038 0.000 1.048 19 T CA 0.854 63.002 62.100 0.080 0.000 1.139 19 T CB -0.206 68.703 68.868 0.067 0.000 0.874 19 T HN 0.163 nan 8.240 nan 0.000 0.455 20 A N 0.776 123.623 122.820 0.045 0.000 1.940 20 A HA 0.075 4.399 4.320 0.006 0.000 0.219 20 A C 2.038 179.553 177.584 -0.115 0.000 1.176 20 A CA 1.312 53.335 52.037 -0.024 0.000 0.631 20 A CB -1.158 17.834 19.000 -0.013 0.000 0.814 20 A HN 0.528 nan 8.150 nan 0.000 0.446 21 F N -0.645 119.140 119.950 -0.276 0.000 2.128 21 F HA -0.051 4.479 4.527 0.004 0.000 0.295 21 F C 2.613 178.183 175.800 -0.383 0.000 1.100 21 F CA 1.549 59.260 58.000 -0.482 0.000 1.260 21 F CB -0.153 38.127 39.000 -1.200 0.000 1.009 21 F HN 0.061 nan 8.300 nan 0.000 0.476 22 R N 0.064 120.496 120.500 -0.113 0.000 2.152 22 R HA -0.161 4.183 4.340 0.006 0.000 0.232 22 R C 2.065 178.381 176.300 0.027 0.000 1.117 22 R CA 1.128 57.252 56.100 0.040 0.000 0.981 22 R CB -0.230 30.150 30.300 0.134 0.000 0.870 22 R HN 0.207 nan 8.270 nan 0.000 0.451 23 K N 0.258 120.652 120.400 -0.010 0.000 2.228 23 K HA -0.011 4.312 4.320 0.006 0.000 0.202 23 K C 1.850 178.431 176.600 -0.033 0.000 1.051 23 K CA 0.975 57.253 56.287 -0.016 0.000 0.960 23 K CB 0.103 32.588 32.500 -0.026 0.000 0.743 23 K HN 0.118 nan 8.250 nan 0.000 0.458 24 A N 0.251 123.031 122.820 -0.066 0.000 1.968 24 A HA -0.040 4.283 4.320 0.006 0.000 0.217 24 A C 2.043 179.619 177.584 -0.013 0.000 1.169 24 A CA 1.040 53.033 52.037 -0.072 0.000 0.638 24 A CB -0.207 18.704 19.000 -0.148 0.000 0.812 24 A HN 0.133 nan 8.150 nan 0.000 0.446 25 V N 0.016 119.944 119.914 0.024 0.000 2.407 25 V HA -0.177 3.947 4.120 0.006 0.000 0.245 25 V C 2.455 178.579 176.094 0.051 0.000 1.041 25 V CA 2.117 64.457 62.300 0.067 0.000 1.040 25 V CB -0.560 31.336 31.823 0.121 0.000 0.671 25 V HN 0.619 nan 8.190 nan 0.000 0.455 26 K N 0.945 121.370 120.400 0.041 0.000 2.057 26 K HA -0.146 4.177 4.320 0.006 0.000 0.206 26 K C 2.022 178.634 176.600 0.019 0.000 1.050 26 K CA 1.731 58.038 56.287 0.034 0.000 0.935 26 K CB -0.155 32.364 32.500 0.031 0.000 0.715 26 K HN 0.595 nan 8.250 nan 0.000 0.439 27 S N -0.121 115.583 115.700 0.007 0.000 2.671 27 S HA 0.146 4.619 4.470 0.006 0.000 0.220 27 S C 0.263 174.861 174.600 -0.003 0.000 0.951 27 S CA -0.117 58.081 58.200 -0.003 0.000 0.932 27 S CB 0.224 63.414 63.200 -0.017 0.000 0.777 27 S HN 0.320 nan 8.310 nan 0.000 0.508 28 R N 0.092 120.597 120.500 0.008 0.000 3.989 28 R HA -0.173 4.171 4.340 0.006 0.000 0.377 28 R C 1.093 177.392 176.300 -0.001 0.000 1.158 28 R CA 1.367 57.474 56.100 0.013 0.000 1.035 28 R CB -2.585 27.723 30.300 0.014 0.000 1.557 28 R HN 0.685 nan 8.270 nan 0.000 0.551 29 Q N -0.234 119.554 119.800 -0.020 0.000 2.020 29 Q HA 0.083 4.426 4.340 0.006 0.000 0.198 29 Q C 1.200 177.174 176.000 -0.043 0.000 0.974 29 Q CA 1.644 57.419 55.803 -0.047 0.000 0.829 29 Q CB 0.093 28.784 28.738 -0.078 0.000 0.894 29 Q HN 0.653 nan 8.270 nan 0.000 0.433 30 I N -3.420 117.144 120.570 -0.010 0.000 2.750 30 I HA 0.324 4.497 4.170 0.006 0.000 0.308 30 I C -2.335 173.838 176.117 0.092 0.000 1.016 30 I CA -2.695 58.633 61.300 0.046 0.000 1.098 30 I CB 1.738 39.810 38.000 0.120 0.000 1.279 30 I HN -0.199 nan 8.210 nan 0.000 0.454 31 P HA 0.229 nan 4.420 nan 0.000 0.217 31 P C 0.446 177.841 177.300 0.157 0.000 1.154 31 P CA 0.626 63.802 63.100 0.126 0.000 0.841 31 P CB 0.233 32.007 31.700 0.124 0.000 0.790 32 G N -1.865 107.061 108.800 0.211 0.000 2.451 32 G HA2 0.596 4.559 3.960 0.006 0.000 0.292 32 G HA3 0.596 4.559 3.960 0.006 0.000 0.292 32 G C -2.155 172.879 174.900 0.223 0.000 1.427 32 G CA 0.026 45.257 45.100 0.218 0.000 0.792 32 G HN 0.191 nan 8.290 nan 0.000 0.498 33 A N -0.886 122.023 122.820 0.148 0.000 2.566 33 A HA 0.763 5.087 4.320 0.006 0.000 0.297 33 A C -1.354 176.181 177.584 -0.080 0.000 1.059 33 A CA -0.465 51.484 52.037 -0.147 0.000 0.691 33 A CB 1.723 20.491 19.000 -0.386 0.000 1.282 33 A HN 1.652 nan 8.150 nan 0.000 0.401 34 V N 3.160 122.970 119.914 -0.173 0.000 2.459 34 V HA 0.572 4.696 4.120 0.006 0.000 0.295 34 V C -0.566 175.390 176.094 -0.230 0.000 1.029 34 V CA -0.518 61.674 62.300 -0.180 0.000 0.874 34 V CB 1.510 33.233 31.823 -0.166 0.000 0.985 34 V HN 0.713 nan 8.190 nan 0.000 0.438 35 I N 5.871 126.248 120.570 -0.322 0.000 2.478 35 I HA 0.587 4.760 4.170 0.006 0.000 0.287 35 I C -0.515 175.453 176.117 -0.248 0.000 1.042 35 I CA -0.294 60.696 61.300 -0.517 0.000 1.067 35 I CB 1.837 39.358 38.000 -0.799 0.000 1.233 35 I HN 0.613 nan 8.210 nan 0.000 0.431 36 M N 5.637 125.244 119.600 0.012 0.000 2.433 36 M HA 0.779 5.262 4.480 0.006 0.000 0.290 36 M C -0.849 175.717 176.300 0.443 0.000 1.173 36 M CA -0.622 54.800 55.300 0.204 0.000 0.905 36 M CB 3.019 35.678 32.600 0.097 0.000 1.692 36 M HN 0.557 nan 8.290 nan 0.000 0.462 37 A N 2.083 125.129 122.820 0.377 0.000 2.488 37 A HA 0.961 5.285 4.320 0.006 0.000 0.298 37 A C -1.363 176.268 177.584 0.078 0.000 1.044 37 A CA -0.671 51.513 52.037 0.246 0.000 0.693 37 A CB 1.770 20.896 19.000 0.211 0.000 1.272 37 A HN 0.780 nan 8.150 nan 0.000 0.402 38 R N 0.676 121.163 120.500 -0.022 0.000 2.795 38 R HA 0.649 4.992 4.340 0.006 0.000 0.275 38 R C -1.388 174.877 176.300 -0.059 0.000 0.981 38 R CA -0.559 55.475 56.100 -0.111 0.000 0.917 38 R CB 1.681 31.749 30.300 -0.387 0.000 1.202 38 R HN 0.801 nan 8.270 nan 0.000 0.469 39 D N 0.249 120.656 120.400 0.013 0.000 2.268 39 D HA 0.434 5.077 4.640 0.006 0.000 0.249 39 D C 0.410 176.796 176.300 0.144 0.000 1.008 39 D CA -0.287 53.729 54.000 0.026 0.000 0.939 39 D CB 2.051 42.907 40.800 0.094 0.000 1.170 39 D HN 0.479 nan 8.370 nan 0.000 0.468 40 A N 1.326 124.191 122.820 0.076 0.000 1.969 40 A HA -0.092 4.231 4.320 0.006 0.000 0.218 40 A C 1.927 179.543 177.584 0.052 0.000 1.169 40 A CA 1.352 53.421 52.037 0.054 0.000 0.635 40 A CB -0.340 18.668 19.000 0.014 0.000 0.810 40 A HN 0.502 nan 8.150 nan 0.000 0.445 41 S N -1.244 114.504 115.700 0.079 0.000 2.555 41 S HA 0.268 4.741 4.470 0.006 0.000 0.230 41 S C 1.511 176.158 174.600 0.078 0.000 0.978 41 S CA 0.922 59.163 58.200 0.068 0.000 0.934 41 S CB -0.265 62.983 63.200 0.079 0.000 0.766 41 S HN 1.649 nan 8.310 nan 0.000 0.533 42 G N 2.657 111.534 108.800 0.129 0.000 2.148 42 G HA2 -0.283 3.681 3.960 0.006 0.000 0.254 42 G HA3 -0.283 3.681 3.960 0.006 0.000 0.254 42 G C 0.151 175.131 174.900 0.132 0.000 0.981 42 G CA 0.289 45.487 45.100 0.164 0.000 0.670 42 G HN 0.696 nan 8.290 nan 0.000 0.528 43 N N -0.827 117.940 118.700 0.112 0.000 2.433 43 N HA 0.480 5.223 4.740 0.006 0.000 0.270 43 N C -0.314 175.252 175.510 0.094 0.000 1.354 43 N CA -0.426 52.677 53.050 0.088 0.000 0.889 43 N CB 0.614 39.142 38.487 0.069 0.000 1.285 43 N HN 0.525 nan 8.380 nan 0.000 0.503 44 L N 0.387 121.667 121.223 0.095 0.000 2.343 44 L HA 0.603 4.946 4.340 0.006 0.000 0.278 44 L C -0.859 176.041 176.870 0.050 0.000 0.996 44 L CA -0.239 54.654 54.840 0.089 0.000 0.831 44 L CB 1.720 43.832 42.059 0.088 0.000 1.232 44 L HN 0.083 nan 8.230 nan 0.000 0.413 45 N N 3.367 122.108 118.700 0.068 0.000 2.644 45 N HA 0.131 4.874 4.740 0.006 0.000 0.313 45 N C -1.604 173.943 175.510 0.062 0.000 1.863 45 N CA -0.328 52.740 53.050 0.030 0.000 0.918 45 N CB 0.019 38.512 38.487 0.010 0.000 1.320 45 N HN 0.548 nan 8.380 nan 0.000 0.490 46 Y N 1.255 121.550 120.300 -0.009 0.000 2.436 46 Y HA 0.394 4.947 4.550 0.006 0.000 0.343 46 Y C -0.086 175.812 175.900 -0.003 0.000 1.008 46 Y CA 0.153 58.262 58.100 0.014 0.000 1.241 46 Y CB 0.622 39.122 38.460 0.065 0.000 1.153 46 Y HN 0.102 nan 8.280 nan 0.000 0.521 47 T N 7.715 121.997 114.554 -0.454 0.000 3.170 47 T HA 0.545 4.898 4.350 0.006 0.000 0.315 47 T C -1.423 172.951 174.700 -0.542 0.000 0.967 47 T CA -0.944 60.920 62.100 -0.393 0.000 1.024 47 T CB 0.107 68.848 68.868 -0.212 0.000 1.018 47 T HN 0.610 nan 8.240 nan 0.000 0.449 48 R N 2.838 122.972 120.500 -0.609 0.000 2.803 48 R HA 0.784 5.128 4.340 0.006 0.000 0.276 48 R C -0.905 174.976 176.300 -0.699 0.000 0.978 48 R CA -0.707 54.986 56.100 -0.678 0.000 0.939 48 R CB 1.090 30.945 30.300 -0.741 0.000 1.179 48 R HN 0.677 nan 8.270 nan 0.000 0.472 49 C N 1.634 120.443 119.300 -0.820 0.000 2.498 49 C HA 0.742 5.205 4.460 0.006 0.000 0.316 49 C C -0.983 173.531 174.990 -0.792 0.000 1.209 49 C CA -0.716 57.923 59.018 -0.633 0.000 1.518 49 C CB 0.426 27.961 27.740 -0.342 0.000 2.147 49 C HN 0.688 nan 8.230 nan 0.000 0.483 50 F N 1.238 121.142 119.950 -0.077 0.000 2.565 50 F HA 0.716 5.245 4.527 0.003 0.000 0.313 50 F C 0.830 176.645 175.800 0.025 0.000 1.091 50 F CA 0.654 58.651 58.000 -0.004 0.000 0.915 50 F CB 1.396 40.435 39.000 0.064 0.000 1.208 50 F HN 1.063 nan 8.300 nan 0.000 0.453 51 G N 1.159 110.087 108.800 0.215 0.000 2.575 51 G HA2 0.155 4.118 3.960 0.006 0.000 0.267 51 G HA3 0.155 4.118 3.960 0.006 0.000 0.267 51 G C -0.595 174.366 174.900 0.101 0.000 1.264 51 G CA -0.232 44.959 45.100 0.151 0.000 0.935 51 G HN 1.317 nan 8.290 nan 0.000 0.568 52 A N -0.629 122.252 122.820 0.102 0.000 2.288 52 A HA 0.806 5.130 4.320 0.006 0.000 0.328 52 A C 1.327 178.967 177.584 0.093 0.000 1.123 52 A CA 0.638 52.725 52.037 0.083 0.000 0.861 52 A CB 1.088 20.135 19.000 0.079 0.000 1.272 52 A HN 1.566 nan 8.150 nan 0.000 0.490 53 R N -0.436 120.114 120.500 0.082 0.000 2.317 53 R HA 0.149 4.493 4.340 0.006 0.000 0.208 53 R C 0.081 176.447 176.300 0.109 0.000 0.914 53 R CA 0.967 57.124 56.100 0.094 0.000 1.060 53 R CB -0.316 30.029 30.300 0.074 0.000 1.015 53 R HN 0.782 nan 8.270 nan 0.000 0.498 54 T N -3.535 111.086 114.554 0.112 0.000 2.739 54 T HA 0.242 4.595 4.350 0.006 0.000 0.303 54 T C 0.484 175.265 174.700 0.134 0.000 1.389 54 T CA -0.348 61.835 62.100 0.138 0.000 1.001 54 T CB 1.580 70.553 68.868 0.175 0.000 1.436 54 T HN 0.006 nan 8.240 nan 0.000 0.500 55 V N -1.582 118.433 119.914 0.169 0.000 3.660 55 V HA 0.500 4.623 4.120 0.006 0.000 0.276 55 V C 0.841 177.017 176.094 0.137 0.000 1.317 55 V CA 0.170 62.557 62.300 0.144 0.000 1.097 55 V CB -0.743 31.167 31.823 0.145 0.000 0.863 55 V HN 0.901 nan 8.190 nan 0.000 0.438 56 R N 2.216 122.815 120.500 0.166 0.000 2.234 56 R HA 0.391 4.735 4.340 0.006 0.000 0.324 56 R C 0.145 176.469 176.300 0.040 0.000 1.054 56 R CA -0.379 55.763 56.100 0.071 0.000 0.912 56 R CB 0.503 30.807 30.300 0.007 0.000 1.030 56 R HN 0.469 nan 8.270 nan 0.000 0.455 57 R N 3.132 123.641 120.500 0.015 0.000 2.438 57 R HA 0.052 4.395 4.340 0.006 0.000 0.287 57 R C -0.101 176.198 176.300 -0.003 0.000 1.077 57 R CA -0.438 55.668 56.100 0.012 0.000 1.034 57 R CB 0.447 30.752 30.300 0.008 0.000 0.993 57 R HN 0.742 nan 8.270 nan 0.000 0.459 58 D N 1.777 122.179 120.400 0.003 0.000 2.414 58 D HA -0.094 4.550 4.640 0.006 0.000 0.251 58 D C 1.121 177.415 176.300 -0.009 0.000 1.252 58 D CA -0.477 53.521 54.000 -0.004 0.000 0.999 58 D CB 0.437 41.239 40.800 0.004 0.000 1.093 58 D HN 0.543 nan 8.370 nan 0.000 0.515 59 E N 0.916 121.109 120.200 -0.012 0.000 2.187 59 E HA -0.336 4.017 4.350 0.006 0.000 0.199 59 E C 0.722 177.318 176.600 -0.008 0.000 1.004 59 E CA 1.637 58.029 56.400 -0.012 0.000 0.813 59 E CB -1.073 28.619 29.700 -0.012 0.000 0.736 59 E HN 0.662 nan 8.360 nan 0.000 0.468 60 N N 1.521 120.219 118.700 -0.004 0.000 2.515 60 N HA -0.047 4.696 4.740 0.006 0.000 0.185 60 N C 0.247 175.757 175.510 0.000 0.000 1.109 60 N CA 0.672 53.722 53.050 -0.001 0.000 0.903 60 N CB -0.133 38.354 38.487 0.000 0.000 0.969 60 N HN 0.299 nan 8.380 nan 0.000 0.450 61 N N -0.263 118.437 118.700 -0.000 0.000 2.776 61 N HA -0.185 4.559 4.740 0.006 0.000 0.250 61 N C -1.082 174.433 175.510 0.008 0.000 1.112 61 N CA 0.298 53.349 53.050 0.002 0.000 0.733 61 N CB -0.330 38.158 38.487 0.001 0.000 1.097 61 N HN 0.302 nan 8.380 nan 0.000 0.558 62 Q N 0.301 120.107 119.800 0.010 0.000 2.306 62 Q HA 0.493 4.836 4.340 0.006 0.000 0.269 62 Q C 0.029 176.042 176.000 0.022 0.000 1.053 62 Q CA -0.467 55.345 55.803 0.015 0.000 0.879 62 Q CB 1.347 30.093 28.738 0.013 0.000 1.344 62 Q HN 0.254 nan 8.270 nan 0.000 0.464 63 L N 3.349 124.590 121.223 0.029 0.000 2.255 63 L HA 0.329 4.673 4.340 0.006 0.000 0.289 63 L C -2.010 174.882 176.870 0.036 0.000 1.046 63 L CA -1.793 53.071 54.840 0.040 0.000 0.816 63 L CB 0.969 43.058 42.059 0.050 0.000 1.197 63 L HN 0.209 nan 8.230 nan 0.000 0.427 64 P HA 0.173 nan 4.420 nan 0.000 0.271 64 P C -2.600 174.718 177.300 0.030 0.000 1.220 64 P CA -1.358 61.758 63.100 0.027 0.000 0.768 64 P CB 0.232 31.948 31.700 0.026 0.000 0.848 65 P HA 0.163 nan 4.420 nan 0.000 0.275 65 P C 0.255 177.558 177.300 0.006 0.000 1.227 65 P CA -0.271 62.837 63.100 0.013 0.000 0.781 65 P CB 0.916 32.612 31.700 -0.006 0.000 0.906 66 L N 3.269 124.501 121.223 0.014 0.000 2.525 66 L HA -0.002 4.341 4.340 0.006 0.000 0.278 66 L C 1.049 177.886 176.870 -0.055 0.000 1.218 66 L CA 0.804 55.641 54.840 -0.005 0.000 0.878 66 L CB -0.005 42.063 42.059 0.015 0.000 1.127 66 L HN 0.528 nan 8.230 nan 0.000 0.492 67 Q N 1.925 121.681 119.800 -0.075 0.000 2.501 67 Q HA 0.202 4.546 4.340 0.006 0.000 0.288 67 Q C 0.147 176.067 176.000 -0.133 0.000 1.051 67 Q CA -0.931 54.807 55.803 -0.107 0.000 0.788 67 Q CB 1.833 30.520 28.738 -0.085 0.000 1.469 67 Q HN 0.288 nan 8.270 nan 0.000 0.416 68 V N 0.883 120.709 119.914 -0.147 0.000 2.688 68 V HA -0.203 3.920 4.120 0.006 0.000 0.256 68 V C 0.872 176.878 176.094 -0.146 0.000 1.084 68 V CA 2.677 64.880 62.300 -0.163 0.000 1.103 68 V CB -0.424 31.312 31.823 -0.144 0.000 0.688 68 V HN 0.902 nan 8.190 nan 0.000 0.480 69 D N -2.180 118.154 120.400 -0.109 0.000 2.369 69 D HA 0.023 4.666 4.640 0.006 0.000 0.211 69 D C 0.768 177.026 176.300 -0.070 0.000 1.077 69 D CA 0.026 53.977 54.000 -0.082 0.000 0.842 69 D CB -0.345 40.422 40.800 -0.056 0.000 0.947 69 D HN 0.369 nan 8.370 nan 0.000 0.509 70 T N 3.835 118.339 114.554 -0.082 0.000 2.792 70 T HA 0.134 4.487 4.350 0.006 0.000 0.286 70 T C -2.442 172.241 174.700 -0.029 0.000 0.970 70 T CA -0.582 61.490 62.100 -0.046 0.000 1.187 70 T CB 0.877 69.721 68.868 -0.040 0.000 0.915 70 T HN 0.048 nan 8.240 nan 0.000 0.529 71 P HA 0.252 nan 4.420 nan 0.000 0.267 71 P C -0.768 176.656 177.300 0.206 0.000 1.205 71 P CA -0.317 62.846 63.100 0.105 0.000 0.765 71 P CB 0.297 32.051 31.700 0.091 0.000 0.828 72 C N 3.639 123.104 119.300 0.275 0.000 2.626 72 C HA 0.421 4.884 4.460 0.006 0.000 0.310 72 C C 0.453 175.596 174.990 0.254 0.000 1.191 72 C CA -0.745 58.479 59.018 0.343 0.000 1.517 72 C CB 1.688 29.669 27.740 0.401 0.000 2.102 72 C HN 0.567 nan 8.230 nan 0.000 0.479 73 R N 2.411 122.954 120.500 0.072 0.000 2.446 73 R HA 0.148 4.491 4.340 0.006 0.000 0.325 73 R C 0.603 176.797 176.300 -0.177 0.000 0.997 73 R CA 0.105 55.940 56.100 -0.443 0.000 1.010 73 R CB 0.091 30.237 30.300 -0.255 0.000 0.946 73 R HN 0.814 nan 8.270 nan 0.000 0.422 74 L N 4.498 125.600 121.223 -0.201 0.000 2.240 74 L HA 0.028 4.371 4.340 0.006 0.000 0.211 74 L C 1.706 178.541 176.870 -0.058 0.000 1.106 74 L CA 0.781 55.577 54.840 -0.074 0.000 0.793 74 L CB -0.861 41.209 42.059 0.020 0.000 0.927 74 L HN 0.996 nan 8.230 nan 0.000 0.446 75 A N 0.418 123.190 122.820 -0.080 0.000 5.481 75 A HA -0.428 3.896 4.320 0.006 0.000 0.318 75 A C 1.681 179.323 177.584 0.097 0.000 1.837 75 A CA 1.589 53.626 52.037 -0.001 0.000 0.717 75 A CB -1.828 17.172 19.000 -0.001 0.000 1.349 75 A HN 0.262 nan 8.150 nan 0.000 0.388 76 S N -0.271 115.513 115.700 0.140 0.000 2.547 76 S HA 0.170 4.644 4.470 0.006 0.000 0.235 76 S C 1.722 176.554 174.600 0.387 0.000 0.980 76 S CA 1.459 59.828 58.200 0.283 0.000 0.941 76 S CB -0.922 62.486 63.200 0.346 0.000 0.763 76 S HN 1.949 nan 8.310 nan 0.000 0.532 77 A N 0.231 123.231 122.820 0.300 0.000 2.216 77 A HA 0.016 4.340 4.320 0.006 0.000 0.214 77 A C 2.037 179.890 177.584 0.448 0.000 1.160 77 A CA 1.486 53.779 52.037 0.426 0.000 0.725 77 A CB -0.846 18.259 19.000 0.174 0.000 0.784 77 A HN 0.544 nan 8.150 nan 0.000 0.472 78 T N 0.087 114.830 114.554 0.315 0.000 2.904 78 T HA -0.093 4.260 4.350 0.006 0.000 0.267 78 T C 1.796 176.657 174.700 0.269 0.000 1.059 78 T CA 1.423 63.677 62.100 0.257 0.000 1.137 78 T CB -0.130 68.861 68.868 0.205 0.000 0.879 78 T HN 0.584 nan 8.240 nan 0.000 0.467 79 K N 0.705 121.294 120.400 0.315 0.000 2.113 79 K HA -0.103 4.220 4.320 0.006 0.000 0.208 79 K C 2.122 178.850 176.600 0.214 0.000 1.047 79 K CA 0.966 57.417 56.287 0.274 0.000 0.928 79 K CB -0.383 32.307 32.500 0.316 0.000 0.716 79 K HN 0.177 nan 8.250 nan 0.000 0.446 80 L N 1.473 122.841 121.223 0.242 0.000 2.017 80 L HA -0.153 4.190 4.340 0.006 0.000 0.208 80 L C 1.857 178.728 176.870 0.003 0.000 1.073 80 L CA 1.538 56.433 54.840 0.091 0.000 0.745 80 L CB -0.385 41.633 42.059 -0.067 0.000 0.894 80 L HN 0.117 nan 8.230 nan 0.000 0.432 81 L N -1.217 120.019 121.223 0.022 0.000 2.042 81 L HA -0.215 4.129 4.340 0.006 0.000 0.210 81 L C 2.283 179.203 176.870 0.083 0.000 1.076 81 L CA 1.829 56.677 54.840 0.013 0.000 0.749 81 L CB -1.374 40.705 42.059 0.033 0.000 0.893 81 L HN 0.267 nan 8.230 nan 0.000 0.432 82 T N -1.512 113.119 114.554 0.128 0.000 2.915 82 T HA -0.126 4.227 4.350 0.006 0.000 0.269 82 T C 1.917 176.664 174.700 0.078 0.000 1.071 82 T CA 1.569 63.747 62.100 0.129 0.000 1.132 82 T CB -0.232 68.733 68.868 0.161 0.000 0.878 82 T HN 0.334 nan 8.240 nan 0.000 0.479 83 T N 2.519 117.112 114.554 0.066 0.000 2.746 83 T HA -0.031 4.323 4.350 0.006 0.000 0.267 83 T C 1.881 176.599 174.700 0.030 0.000 1.039 83 T CA 0.696 62.820 62.100 0.040 0.000 1.142 83 T CB -0.237 68.653 68.868 0.037 0.000 0.866 83 T HN 0.209 nan 8.240 nan 0.000 0.444 84 I N 1.316 121.903 120.570 0.027 0.000 2.226 84 I HA -0.084 4.089 4.170 0.006 0.000 0.245 84 I C 2.351 178.518 176.117 0.083 0.000 1.100 84 I CA 1.368 62.689 61.300 0.035 0.000 1.374 84 I CB -1.157 36.849 38.000 0.010 0.000 1.057 84 I HN 0.340 nan 8.210 nan 0.000 0.413 85 M N 0.266 119.933 119.600 0.112 0.000 2.117 85 M HA -0.175 4.309 4.480 0.006 0.000 0.262 85 M C 2.466 178.770 176.300 0.005 0.000 1.065 85 M CA 2.007 57.390 55.300 0.139 0.000 1.114 85 M CB -0.499 32.147 32.600 0.077 0.000 1.361 85 M HN 0.245 nan 8.290 nan 0.000 0.408 86 A N 0.671 123.488 122.820 -0.005 0.000 1.877 86 A HA -0.132 4.192 4.320 0.006 0.000 0.216 86 A C 2.098 179.685 177.584 0.005 0.000 1.186 86 A CA 1.458 53.485 52.037 -0.018 0.000 0.620 86 A CB -0.979 18.018 19.000 -0.004 0.000 0.822 86 A HN 0.458 nan 8.150 nan 0.000 0.443 87 L N -0.936 120.301 121.223 0.023 0.000 2.141 87 L HA -0.224 4.119 4.340 0.006 0.000 0.209 87 L C 2.853 179.750 176.870 0.045 0.000 1.094 87 L CA 1.270 56.127 54.840 0.029 0.000 0.763 87 L CB -0.551 41.525 42.059 0.028 0.000 0.908 87 L HN 0.504 nan 8.230 nan 0.000 0.437 88 Q N -0.868 118.977 119.800 0.074 0.000 2.084 88 Q HA -0.231 4.113 4.340 0.006 0.000 0.202 88 Q C 2.490 178.551 176.000 0.102 0.000 0.978 88 Q CA 1.861 57.730 55.803 0.110 0.000 0.844 88 Q CB -0.244 28.620 28.738 0.209 0.000 0.898 88 Q HN 0.583 nan 8.270 nan 0.000 0.426 89 C N 0.310 119.654 119.300 0.072 0.000 2.422 89 C HA -0.101 4.362 4.460 0.006 0.000 0.279 89 C C 2.613 177.620 174.990 0.027 0.000 1.305 89 C CA 0.403 59.444 59.018 0.039 0.000 1.757 89 C CB -0.779 26.946 27.740 -0.025 0.000 1.962 89 C HN 0.590 nan 8.230 nan 0.000 0.499 90 M N 1.307 120.920 119.600 0.021 0.000 2.099 90 M HA -0.124 4.360 4.480 0.006 0.000 0.262 90 M C 2.134 178.446 176.300 0.021 0.000 1.067 90 M CA 1.791 57.100 55.300 0.015 0.000 1.124 90 M CB -0.939 31.668 32.600 0.011 0.000 1.353 90 M HN 0.440 nan 8.290 nan 0.000 0.410 91 E N -0.029 120.188 120.200 0.029 0.000 2.130 91 E HA -0.223 4.131 4.350 0.006 0.000 0.196 91 E C 1.685 178.302 176.600 0.027 0.000 0.998 91 E CA 1.236 57.653 56.400 0.028 0.000 0.806 91 E CB -0.156 29.564 29.700 0.033 0.000 0.738 91 E HN 0.581 nan 8.360 nan 0.000 0.459 92 R N -0.527 119.994 120.500 0.035 0.000 2.320 92 R HA 0.100 4.444 4.340 0.006 0.000 0.211 92 R C 0.999 177.315 176.300 0.025 0.000 0.931 92 R CA 0.434 56.554 56.100 0.034 0.000 1.071 92 R CB 0.495 30.826 30.300 0.051 0.000 1.025 92 R HN 0.193 nan 8.270 nan 0.000 0.495 93 G N 1.181 109.993 108.800 0.020 0.000 2.198 93 G HA2 -0.269 3.694 3.960 0.006 0.000 0.260 93 G HA3 -0.269 3.694 3.960 0.006 0.000 0.260 93 G C 0.575 175.482 174.900 0.011 0.000 1.025 93 G CA 0.101 45.208 45.100 0.013 0.000 0.769 93 G HN 0.315 nan 8.290 nan 0.000 0.507 94 L N -1.223 120.008 121.223 0.013 0.000 2.249 94 L HA 0.256 4.599 4.340 0.006 0.000 0.207 94 L C 1.287 178.157 176.870 0.001 0.000 1.090 94 L CA 1.178 56.023 54.840 0.009 0.000 0.802 94 L CB -0.145 41.922 42.059 0.012 0.000 0.947 94 L HN 0.322 nan 8.230 nan 0.000 0.453 95 V N -4.032 115.882 119.914 -0.001 0.000 3.167 95 V HA 0.588 4.711 4.120 0.006 0.000 0.310 95 V C -1.456 174.636 176.094 -0.005 0.000 1.207 95 V CA -1.014 61.283 62.300 -0.006 0.000 1.059 95 V CB 2.434 34.251 31.823 -0.010 0.000 1.079 95 V HN -0.171 nan 8.190 nan 0.000 0.446 96 D N -0.680 119.715 120.400 -0.009 0.000 2.738 96 D HA 0.513 5.156 4.640 0.006 0.000 0.237 96 D C 0.673 176.963 176.300 -0.017 0.000 1.123 96 D CA -0.643 53.352 54.000 -0.010 0.000 0.856 96 D CB 2.363 43.157 40.800 -0.010 0.000 1.552 96 D HN 0.491 nan 8.370 nan 0.000 0.480 97 L N 1.202 122.413 121.223 -0.019 0.000 2.081 97 L HA -0.117 4.226 4.340 0.006 0.000 0.212 97 L C 0.889 177.730 176.870 -0.048 0.000 1.080 97 L CA 1.200 56.021 54.840 -0.032 0.000 0.754 97 L CB -0.001 42.039 42.059 -0.032 0.000 0.893 97 L HN 0.434 nan 8.230 nan 0.000 0.433 98 D N -0.787 119.589 120.400 -0.040 0.000 2.424 98 D HA 0.031 4.674 4.640 0.006 0.000 0.220 98 D C 0.343 176.630 176.300 -0.020 0.000 1.150 98 D CA 0.061 54.037 54.000 -0.040 0.000 0.831 98 D CB 0.375 41.151 40.800 -0.040 0.000 0.981 98 D HN 0.360 nan 8.370 nan 0.000 0.500 99 E N 1.272 121.461 120.200 -0.018 0.000 2.316 99 E HA 0.080 4.433 4.350 0.006 0.000 0.275 99 E C -0.285 176.305 176.600 -0.015 0.000 1.029 99 E CA -0.250 56.140 56.400 -0.016 0.000 0.871 99 E CB 0.797 30.488 29.700 -0.016 0.000 1.022 99 E HN -0.165 nan 8.360 nan 0.000 0.418 100 T N 3.180 117.724 114.554 -0.018 0.000 2.946 100 T HA -0.077 4.277 4.350 0.006 0.000 0.312 100 T C 0.974 175.650 174.700 -0.041 0.000 1.066 100 T CA -0.286 61.797 62.100 -0.029 0.000 1.138 100 T CB 1.171 70.016 68.868 -0.038 0.000 1.014 100 T HN 0.436 nan 8.240 nan 0.000 0.544 101 V N 2.177 122.054 119.914 -0.061 0.000 3.461 101 V HA -0.059 4.065 4.120 0.006 0.000 0.267 101 V C 1.811 177.859 176.094 -0.077 0.000 1.186 101 V CA 1.249 63.505 62.300 -0.072 0.000 1.154 101 V CB -0.526 31.231 31.823 -0.110 0.000 0.802 101 V HN 0.958 nan 8.190 nan 0.000 0.474 102 D N -0.234 120.118 120.400 -0.080 0.000 2.378 102 D HA -0.219 4.425 4.640 0.006 0.000 0.222 102 D C 1.967 178.237 176.300 -0.049 0.000 0.980 102 D CA 0.730 54.684 54.000 -0.077 0.000 0.907 102 D CB -0.374 40.379 40.800 -0.079 0.000 0.899 102 D HN 0.464 nan 8.370 nan 0.000 0.527 103 R N -0.016 120.462 120.500 -0.037 0.000 2.052 103 R HA -0.003 4.340 4.340 0.006 0.000 0.226 103 R C 1.729 178.021 176.300 -0.014 0.000 1.145 103 R CA 0.501 56.587 56.100 -0.023 0.000 0.952 103 R CB -0.012 30.276 30.300 -0.019 0.000 0.847 103 R HN 0.094 nan 8.270 nan 0.000 0.431 104 L N 0.620 121.836 121.223 -0.012 0.000 2.307 104 L HA 0.133 4.477 4.340 0.006 0.000 0.211 104 L C 0.919 177.802 176.870 0.023 0.000 1.099 104 L CA 0.977 55.820 54.840 0.005 0.000 0.816 104 L CB -0.187 41.875 42.059 0.005 0.000 0.952 104 L HN 0.235 nan 8.230 nan 0.000 0.455 105 L N 1.690 122.910 121.223 -0.004 0.000 2.732 105 L HA 0.211 4.555 4.340 0.006 0.000 0.246 105 L C -1.444 175.381 176.870 -0.076 0.000 1.407 105 L CA -0.743 54.093 54.840 -0.006 0.000 0.861 105 L CB 1.039 43.061 42.059 -0.061 0.000 1.161 105 L HN -0.091 nan 8.230 nan 0.000 0.510 106 P HA -0.118 nan 4.420 nan 0.000 0.229 106 P C 0.639 177.905 177.300 -0.057 0.000 1.160 106 P CA 0.941 64.009 63.100 -0.054 0.000 0.777 106 P CB 0.261 31.945 31.700 -0.026 0.000 0.814 107 D N 0.021 120.417 120.400 -0.007 0.000 2.162 107 D HA -0.121 4.522 4.640 0.006 0.000 0.203 107 D C 2.005 178.262 176.300 -0.073 0.000 0.967 107 D CA 0.523 54.541 54.000 0.031 0.000 0.840 107 D CB -1.164 39.742 40.800 0.176 0.000 0.972 107 D HN 0.068 nan 8.370 nan 0.000 0.482 108 L N 1.090 122.107 121.223 -0.343 0.000 2.027 108 L HA -0.053 4.290 4.340 0.006 0.000 0.206 108 L C 2.375 178.966 176.870 -0.465 0.000 1.074 108 L CA 1.717 56.067 54.840 -0.817 0.000 0.745 108 L CB -1.133 39.961 42.059 -1.608 0.000 0.898 108 L HN 0.072 nan 8.230 nan 0.000 0.433 109 S N -1.023 114.472 115.700 -0.341 0.000 2.440 109 S HA -0.114 4.360 4.470 0.006 0.000 0.238 109 S C 1.920 176.409 174.600 -0.185 0.000 1.010 109 S CA 1.042 59.098 58.200 -0.241 0.000 0.972 109 S CB -0.343 62.751 63.200 -0.177 0.000 0.774 109 S HN 0.628 nan 8.310 nan 0.000 0.501 110 A N 0.968 123.691 122.820 -0.162 0.000 2.132 110 A HA 0.377 4.700 4.320 0.006 0.000 0.213 110 A C 0.939 178.442 177.584 -0.135 0.000 1.154 110 A CA 0.046 52.007 52.037 -0.128 0.000 0.753 110 A CB -0.190 18.750 19.000 -0.099 0.000 0.826 110 A HN 0.483 nan 8.150 nan 0.000 0.469 111 M N 1.502 121.008 119.600 -0.156 0.000 2.249 111 M HA 0.164 4.648 4.480 0.006 0.000 0.340 111 M C -2.163 174.042 176.300 -0.159 0.000 1.166 111 M CA -1.311 53.903 55.300 -0.143 0.000 1.115 111 M CB -0.369 32.141 32.600 -0.151 0.000 1.606 111 M HN 0.126 nan 8.290 nan 0.000 0.448 112 P HA 0.359 nan 4.420 nan 0.000 0.284 112 P C -1.042 176.142 177.300 -0.194 0.000 1.292 112 P CA -0.592 62.412 63.100 -0.161 0.000 0.800 112 P CB 1.293 32.906 31.700 -0.146 0.000 1.188 113 V N 1.366 121.163 119.914 -0.196 0.000 2.398 113 V HA 0.309 4.432 4.120 0.006 0.000 0.286 113 V C -0.457 175.490 176.094 -0.244 0.000 1.026 113 V CA -1.103 61.064 62.300 -0.221 0.000 0.868 113 V CB 0.834 32.539 31.823 -0.196 0.000 0.982 113 V HN 0.363 nan 8.190 nan 0.000 0.443 114 L N 5.613 126.653 121.223 -0.305 0.000 2.385 114 L HA 0.364 4.708 4.340 0.006 0.000 0.281 114 L C 1.119 177.826 176.870 -0.271 0.000 1.106 114 L CA 0.894 55.522 54.840 -0.352 0.000 0.856 114 L CB 0.645 42.426 42.059 -0.464 0.000 1.186 114 L HN 0.923 nan 8.230 nan 0.000 0.453 115 E N 3.192 123.244 120.200 -0.247 0.000 2.140 115 E HA 0.265 4.619 4.350 0.006 0.000 0.191 115 E C 0.663 177.168 176.600 -0.159 0.000 0.973 115 E CA 0.670 56.965 56.400 -0.174 0.000 0.829 115 E CB 0.280 29.894 29.700 -0.144 0.000 0.781 115 E HN 0.916 nan 8.360 nan 0.000 0.466 116 G N -1.232 107.403 108.800 -0.275 0.000 2.368 116 G HA2 0.228 4.191 3.960 0.006 0.000 0.269 116 G HA3 0.228 4.191 3.960 0.006 0.000 0.269 116 G C -1.554 173.031 174.900 -0.525 0.000 1.291 116 G CA -0.794 44.162 45.100 -0.240 0.000 0.903 116 G HN 0.063 nan 8.290 nan 0.000 0.483 117 F N 0.481 120.463 119.950 0.055 0.000 2.613 117 F HA 0.584 5.114 4.527 0.006 0.000 0.314 117 F C -0.263 175.562 175.800 0.042 0.000 1.075 117 F CA -0.675 57.361 58.000 0.060 0.000 0.945 117 F CB 2.155 41.201 39.000 0.077 0.000 1.310 117 F HN 0.358 nan 8.300 nan 0.000 0.467 118 D N 0.165 120.710 120.400 0.241 0.000 2.447 118 D HA 0.101 4.745 4.640 0.006 0.000 0.265 118 D C 0.800 177.175 176.300 0.125 0.000 1.250 118 D CA -0.093 53.989 54.000 0.137 0.000 1.046 118 D CB 0.458 41.320 40.800 0.103 0.000 1.095 118 D HN 0.544 nan 8.370 nan 0.000 0.555 119 D N -0.544 119.905 120.400 0.081 0.000 2.269 119 D HA -0.086 4.558 4.640 0.006 0.000 0.208 119 D C 1.364 177.697 176.300 0.055 0.000 0.963 119 D CA 0.575 54.611 54.000 0.060 0.000 0.864 119 D CB -0.396 40.429 40.800 0.043 0.000 0.936 119 D HN 0.292 nan 8.370 nan 0.000 0.505 120 A N 0.389 123.248 122.820 0.064 0.000 2.119 120 A HA 0.397 4.720 4.320 0.006 0.000 0.216 120 A C 1.984 179.613 177.584 0.075 0.000 1.152 120 A CA 1.155 53.227 52.037 0.059 0.000 0.708 120 A CB -0.518 18.517 19.000 0.057 0.000 0.805 120 A HN 0.506 nan 8.150 nan 0.000 0.460 121 G N -0.711 108.157 108.800 0.113 0.000 2.131 121 G HA2 -0.206 3.758 3.960 0.006 0.000 0.223 121 G HA3 -0.206 3.758 3.960 0.006 0.000 0.223 121 G C -0.277 174.785 174.900 0.270 0.000 0.990 121 G CA -0.008 45.172 45.100 0.133 0.000 0.671 121 G HN 0.484 nan 8.290 nan 0.000 0.521 122 N N 0.916 119.773 118.700 0.262 0.000 2.514 122 N HA 0.525 5.269 4.740 0.006 0.000 0.277 122 N C 0.528 176.223 175.510 0.307 0.000 1.126 122 N CA 0.578 53.783 53.050 0.258 0.000 0.978 122 N CB 1.486 40.052 38.487 0.131 0.000 1.106 122 N HN 0.654 nan 8.380 nan 0.000 0.461 123 A N 2.896 125.873 122.820 0.262 0.000 2.454 123 A HA 0.173 4.496 4.320 0.006 0.000 0.260 123 A C 0.396 177.880 177.584 -0.166 0.000 1.106 123 A CA -0.277 51.682 52.037 -0.130 0.000 0.780 123 A CB 0.075 19.116 19.000 0.069 0.000 1.044 123 A HN 0.561 nan 8.150 nan 0.000 0.498 124 R N 2.493 122.825 120.500 -0.279 0.000 2.230 124 R HA 0.328 4.672 4.340 0.006 0.000 0.337 124 R C -0.979 175.198 176.300 -0.205 0.000 1.063 124 R CA -0.573 55.419 56.100 -0.181 0.000 0.935 124 R CB 0.370 30.580 30.300 -0.149 0.000 1.121 124 R HN 0.522 nan 8.270 nan 0.000 0.486 125 L N 2.287 123.416 121.223 -0.157 0.000 2.421 125 L HA 0.487 4.830 4.340 0.006 0.000 0.263 125 L C 0.424 177.215 176.870 -0.132 0.000 1.122 125 L CA -0.029 54.715 54.840 -0.160 0.000 0.804 125 L CB 0.620 42.602 42.059 -0.127 0.000 1.150 125 L HN 0.519 nan 8.230 nan 0.000 0.457 126 R N 0.643 121.061 120.500 -0.137 0.000 2.629 126 R HA 0.241 4.585 4.340 0.006 0.000 0.266 126 R C -1.087 175.141 176.300 -0.120 0.000 1.051 126 R CA -0.690 55.340 56.100 -0.117 0.000 0.895 126 R CB 1.520 31.750 30.300 -0.117 0.000 1.246 126 R HN 0.748 nan 8.270 nan 0.000 0.459 127 E N 2.702 122.840 120.200 -0.103 0.000 2.392 127 E HA 0.028 4.381 4.350 0.006 0.000 0.264 127 E C -0.464 176.067 176.600 -0.114 0.000 1.024 127 E CA -0.193 56.144 56.400 -0.105 0.000 0.903 127 E CB 0.830 30.478 29.700 -0.087 0.000 0.963 127 E HN 0.316 nan 8.360 nan 0.000 0.432 128 R N 3.189 123.612 120.500 -0.128 0.000 2.590 128 R HA 0.053 4.397 4.340 0.006 0.000 0.274 128 R C -0.417 175.811 176.300 -0.120 0.000 1.061 128 R CA 0.129 56.145 56.100 -0.140 0.000 1.081 128 R CB 0.481 30.683 30.300 -0.164 0.000 0.984 128 R HN 0.501 nan 8.270 nan 0.000 0.448 129 R N 2.804 123.234 120.500 -0.118 0.000 2.229 129 R HA 0.369 4.712 4.340 0.006 0.000 0.332 129 R C -0.093 176.143 176.300 -0.107 0.000 0.989 129 R CA 0.018 56.059 56.100 -0.098 0.000 0.842 129 R CB 1.644 31.893 30.300 -0.084 0.000 1.119 129 R HN 0.974 nan 8.270 nan 0.000 0.456 130 G N 2.384 111.127 108.800 -0.095 0.000 2.746 130 G HA2 -0.188 3.775 3.960 0.006 0.000 0.685 130 G HA3 -0.188 3.775 3.960 0.006 0.000 0.685 130 G C -1.066 173.761 174.900 -0.121 0.000 1.350 130 G CA -0.967 44.075 45.100 -0.096 0.000 0.837 130 G HN 0.344 nan 8.290 nan 0.000 0.564 131 K N -0.276 120.061 120.400 -0.105 0.000 2.123 131 K HA 0.614 4.937 4.320 0.006 0.000 0.259 131 K C 0.633 177.146 176.600 -0.144 0.000 0.960 131 K CA -0.778 55.441 56.287 -0.112 0.000 0.872 131 K CB 1.769 34.229 32.500 -0.066 0.000 1.079 131 K HN 0.499 nan 8.250 nan 0.000 0.440 132 I N 1.812 122.280 120.570 -0.170 0.000 2.428 132 I HA 0.096 4.270 4.170 0.006 0.000 0.289 132 I C 0.990 177.107 176.117 -0.000 0.000 1.019 132 I CA -0.054 61.144 61.300 -0.170 0.000 1.351 132 I CB 1.264 39.120 38.000 -0.240 0.000 1.412 132 I HN 0.651 nan 8.210 nan 0.000 0.513 133 T N 3.330 118.016 114.554 0.221 0.000 2.926 133 T HA 0.296 4.649 4.350 0.006 0.000 0.289 133 T C 0.797 175.523 174.700 0.043 0.000 1.054 133 T CA -0.871 61.299 62.100 0.116 0.000 1.015 133 T CB 1.628 70.548 68.868 0.086 0.000 1.167 133 T HN 0.477 nan 8.240 nan 0.000 0.526 134 L N 0.464 121.680 121.223 -0.012 0.000 2.083 134 L HA 0.010 4.354 4.340 0.006 0.000 0.209 134 L C 2.623 179.468 176.870 -0.042 0.000 1.083 134 L CA 1.682 56.507 54.840 -0.025 0.000 0.752 134 L CB -0.719 41.326 42.059 -0.023 0.000 0.899 134 L HN 0.891 nan 8.230 nan 0.000 0.433 135 R N -1.001 119.450 120.500 -0.082 0.000 2.096 135 R HA -0.221 4.123 4.340 0.006 0.000 0.235 135 R C 2.117 178.335 176.300 -0.138 0.000 1.127 135 R CA 1.844 57.871 56.100 -0.122 0.000 0.968 135 R CB -0.290 29.899 30.300 -0.185 0.000 0.861 135 R HN 0.535 nan 8.270 nan 0.000 0.440 136 H N -0.136 118.895 119.070 -0.065 0.000 2.353 136 H HA -0.094 4.465 4.556 0.006 0.000 0.300 136 H C 2.084 177.322 175.328 -0.150 0.000 1.090 136 H CA 1.836 57.826 56.048 -0.097 0.000 1.327 136 H CB -0.006 29.686 29.762 -0.116 0.000 1.383 136 H HN 0.132 nan 8.280 nan 0.000 0.508 137 L N 0.122 121.328 121.223 -0.028 0.000 2.017 137 L HA -0.190 4.153 4.340 0.006 0.000 0.208 137 L C 1.966 178.710 176.870 -0.210 0.000 1.073 137 L CA 1.084 55.848 54.840 -0.127 0.000 0.745 137 L CB -0.375 41.641 42.059 -0.072 0.000 0.894 137 L HN 0.307 nan 8.230 nan 0.000 0.432 138 L N -0.548 120.609 121.223 -0.111 0.000 2.465 138 L HA -0.068 4.276 4.340 0.006 0.000 0.224 138 L C 1.931 178.812 176.870 0.018 0.000 1.145 138 L CA 1.163 55.964 54.840 -0.066 0.000 0.834 138 L CB -0.708 41.351 42.059 0.000 0.000 0.944 138 L HN 0.450 nan 8.230 nan 0.000 0.451 139 T N -5.863 108.677 114.554 -0.025 0.000 3.129 139 T HA 0.082 4.436 4.350 0.006 0.000 0.267 139 T C 0.560 175.158 174.700 -0.171 0.000 1.018 139 T CA -0.420 61.731 62.100 0.085 0.000 0.903 139 T CB -0.118 68.849 68.868 0.164 0.000 1.067 139 T HN 0.252 nan 8.240 nan 0.000 0.549 140 H N 0.869 119.738 119.070 -0.335 0.000 2.692 140 H HA -0.114 4.446 4.556 0.006 0.000 0.316 140 H C -0.120 174.860 175.328 -0.580 0.000 1.176 140 H CA 1.293 56.968 56.048 -0.622 0.000 1.142 140 H CB -2.093 26.966 29.762 -1.172 0.000 1.475 140 H HN 0.496 nan 8.280 nan 0.000 0.423 141 T N -1.863 112.582 114.554 -0.180 0.000 3.231 141 T HA 0.055 4.409 4.350 0.006 0.000 0.292 141 T C 1.624 176.268 174.700 -0.093 0.000 1.001 141 T CA 0.453 62.513 62.100 -0.066 0.000 0.920 141 T CB 0.349 69.294 68.868 0.128 0.000 1.140 141 T HN 0.515 nan 8.240 nan 0.000 0.525 142 S N 1.099 116.695 115.700 -0.172 0.000 2.428 142 S HA 0.254 4.728 4.470 0.006 0.000 0.230 142 S C 2.082 176.509 174.600 -0.289 0.000 1.014 142 S CA 0.891 58.939 58.200 -0.254 0.000 0.957 142 S CB -0.331 62.724 63.200 -0.241 0.000 0.784 142 S HN 0.789 nan 8.310 nan 0.000 0.499 143 G N 0.324 108.969 108.800 -0.259 0.000 2.184 143 G HA2 -0.134 3.829 3.960 0.006 0.000 0.206 143 G HA3 -0.134 3.829 3.960 0.006 0.000 0.206 143 G C -0.250 174.492 174.900 -0.264 0.000 0.995 143 G CA -0.105 44.846 45.100 -0.249 0.000 0.651 143 G HN 0.932 nan 8.290 nan 0.000 0.511 144 L N -0.198 120.864 121.223 -0.269 0.000 2.322 144 L HA 0.967 5.311 4.340 0.006 0.000 0.279 144 L C 0.179 176.874 176.870 -0.293 0.000 1.036 144 L CA -0.983 53.702 54.840 -0.259 0.000 0.807 144 L CB 1.666 43.601 42.059 -0.206 0.000 1.226 144 L HN 0.229 nan 8.230 nan 0.000 0.433 145 S N 0.909 116.447 115.700 -0.270 0.000 2.648 145 S HA 0.698 5.171 4.470 0.006 0.000 0.305 145 S C -0.839 173.634 174.600 -0.212 0.000 1.094 145 S CA -0.479 57.578 58.200 -0.238 0.000 0.983 145 S CB 0.579 63.705 63.200 -0.123 0.000 1.101 145 S HN 0.434 nan 8.310 nan 0.000 0.514 146 Y N 1.872 122.136 120.300 -0.061 0.000 2.425 146 Y HA 0.147 4.701 4.550 0.006 0.000 0.331 146 Y C 1.669 177.623 175.900 0.091 0.000 1.157 146 Y CA -0.095 58.026 58.100 0.034 0.000 1.372 146 Y CB 0.447 38.973 38.460 0.109 0.000 1.253 146 Y HN 0.413 nan 8.280 nan 0.000 0.536 147 V N 3.826 123.941 119.914 0.334 0.000 2.282 147 V HA -0.372 3.751 4.120 0.006 0.000 0.249 147 V C 1.939 178.215 176.094 0.304 0.000 1.057 147 V CA 2.485 64.950 62.300 0.275 0.000 1.032 147 V CB -0.891 31.087 31.823 0.258 0.000 0.645 147 V HN 0.912 nan 8.190 nan 0.000 0.447 148 F N -1.084 118.968 119.950 0.169 0.000 2.699 148 F HA 0.092 4.622 4.527 0.006 0.000 0.298 148 F C 1.706 177.607 175.800 0.168 0.000 1.154 148 F CA 0.948 59.034 58.000 0.143 0.000 1.457 148 F CB -0.483 38.579 39.000 0.103 0.000 1.106 148 F HN 0.059 nan 8.300 nan 0.000 0.585 149 L N -0.591 120.397 121.223 -0.392 0.000 2.253 149 L HA 0.104 4.448 4.340 0.006 0.000 0.205 149 L C 0.439 177.297 176.870 -0.021 0.000 1.078 149 L CA 0.300 54.956 54.840 -0.306 0.000 0.805 149 L CB -0.467 41.467 42.059 -0.208 0.000 0.963 149 L HN 0.138 nan 8.230 nan 0.000 0.459 150 H N 0.531 119.596 119.070 -0.009 0.000 2.489 150 H HA 0.150 4.710 4.556 0.006 0.000 0.322 150 H C -1.773 173.597 175.328 0.070 0.000 1.091 150 H CA -1.722 54.345 56.048 0.031 0.000 1.291 150 H CB 1.666 31.437 29.762 0.015 0.000 1.436 150 H HN -0.201 nan 8.280 nan 0.000 0.480 151 P HA -0.118 nan 4.420 nan 0.000 0.221 151 P C 1.091 178.525 177.300 0.223 0.000 1.150 151 P CA 0.963 64.112 63.100 0.082 0.000 0.800 151 P CB 0.390 32.092 31.700 0.004 0.000 0.787 152 L N -1.399 120.055 121.223 0.386 0.000 2.044 152 L HA -0.098 4.246 4.340 0.006 0.000 0.205 152 L C 2.441 179.571 176.870 0.435 0.000 1.075 152 L CA 1.225 56.343 54.840 0.464 0.000 0.747 152 L CB -1.019 41.264 42.059 0.374 0.000 0.903 152 L HN -0.082 nan 8.230 nan 0.000 0.435 153 L N -0.835 120.580 121.223 0.320 0.000 2.141 153 L HA -0.140 4.203 4.340 0.006 0.000 0.209 153 L C 2.924 179.977 176.870 0.304 0.000 1.094 153 L CA 0.606 55.609 54.840 0.272 0.000 0.763 153 L CB -0.531 41.630 42.059 0.171 0.000 0.908 153 L HN 0.252 nan 8.230 nan 0.000 0.437 154 R N 0.396 121.050 120.500 0.255 0.000 2.080 154 R HA -0.228 4.115 4.340 0.006 0.000 0.236 154 R C 2.113 178.513 176.300 0.166 0.000 1.137 154 R CA 1.853 58.070 56.100 0.194 0.000 0.943 154 R CB -0.558 29.830 30.300 0.146 0.000 0.846 154 R HN 0.460 nan 8.270 nan 0.000 0.431 155 E N -0.526 119.766 120.200 0.155 0.000 2.072 155 E HA -0.202 4.151 4.350 0.006 0.000 0.191 155 E C 1.928 178.600 176.600 0.121 0.000 0.985 155 E CA 0.838 57.247 56.400 0.016 0.000 0.801 155 E CB -0.246 29.308 29.700 -0.243 0.000 0.750 155 E HN 0.339 nan 8.360 nan 0.000 0.452 156 Y N 0.483 120.958 120.300 0.291 0.000 2.207 156 Y HA -0.264 4.289 4.550 0.006 0.000 0.287 156 Y C 2.329 178.377 175.900 0.248 0.000 1.156 156 Y CA 2.090 60.446 58.100 0.426 0.000 1.182 156 Y CB -0.026 38.673 38.460 0.398 0.000 0.979 156 Y HN 0.160 nan 8.280 nan 0.000 0.521 157 M N -0.476 119.289 119.600 0.275 0.000 2.200 157 M HA -0.124 4.360 4.480 0.006 0.000 0.265 157 M C 2.212 178.531 176.300 0.032 0.000 1.066 157 M CA 1.858 57.246 55.300 0.147 0.000 1.127 157 M CB -0.634 32.071 32.600 0.175 0.000 1.379 157 M HN 0.377 nan 8.290 nan 0.000 0.420 158 A N 0.299 123.134 122.820 0.025 0.000 1.972 158 A HA -0.177 4.147 4.320 0.006 0.000 0.219 158 A C 1.888 179.414 177.584 -0.097 0.000 1.169 158 A CA 1.254 53.273 52.037 -0.029 0.000 0.635 158 A CB -0.644 18.339 19.000 -0.029 0.000 0.810 158 A HN 0.669 nan 8.150 nan 0.000 0.446 159 Q N -1.554 118.162 119.800 -0.141 0.000 2.291 159 Q HA 0.009 4.352 4.340 0.006 0.000 0.205 159 Q C 1.280 177.011 176.000 -0.448 0.000 0.970 159 Q CA 1.058 56.699 55.803 -0.270 0.000 0.876 159 Q CB -0.173 28.425 28.738 -0.234 0.000 0.935 159 Q HN 1.046 nan 8.270 nan 0.000 0.455 160 G N 0.416 109.003 108.800 -0.355 0.000 2.134 160 G HA2 -0.203 3.760 3.960 0.006 0.000 0.209 160 G HA3 -0.203 3.760 3.960 0.006 0.000 0.209 160 G C 0.364 175.086 174.900 -0.296 0.000 0.993 160 G CA 0.180 45.117 45.100 -0.271 0.000 0.669 160 G HN 0.395 nan 8.290 nan 0.000 0.519 161 H N -0.196 118.744 119.070 -0.216 0.000 2.548 161 H HA 0.216 4.776 4.556 0.006 0.000 0.268 161 H C 2.528 177.845 175.328 -0.019 0.000 0.975 161 H CA 0.932 56.845 56.048 -0.224 0.000 1.195 161 H CB 0.196 29.556 29.762 -0.669 0.000 1.397 161 H HN 0.489 nan 8.280 nan 0.000 0.572 162 L N 0.235 121.530 121.223 0.120 0.000 2.554 162 L HA -0.029 4.315 4.340 0.006 0.000 0.226 162 L C 1.994 178.934 176.870 0.116 0.000 1.137 162 L CA 0.315 55.258 54.840 0.172 0.000 0.863 162 L CB -0.106 42.060 42.059 0.177 0.000 0.985 162 L HN 0.148 nan 8.230 nan 0.000 0.451 163 Q N -0.319 119.522 119.800 0.069 0.000 2.291 163 Q HA -0.097 4.247 4.340 0.006 0.000 0.205 163 Q C 2.020 178.057 176.000 0.063 0.000 0.970 163 Q CA 1.133 56.963 55.803 0.046 0.000 0.876 163 Q CB 0.006 28.747 28.738 0.006 0.000 0.935 163 Q HN 0.373 nan 8.270 nan 0.000 0.455 164 S N 0.471 116.237 115.700 0.109 0.000 2.603 164 S HA 0.065 4.538 4.470 0.006 0.000 0.220 164 S C 1.816 176.536 174.600 0.200 0.000 0.967 164 S CA 0.411 58.690 58.200 0.132 0.000 0.920 164 S CB 0.096 63.432 63.200 0.227 0.000 0.773 164 S HN 0.430 nan 8.310 nan 0.000 0.529 165 A N 2.213 125.151 122.820 0.196 0.000 1.908 165 A HA -0.196 4.128 4.320 0.006 0.000 0.218 165 A C 1.942 179.616 177.584 0.150 0.000 1.181 165 A CA 1.516 53.680 52.037 0.211 0.000 0.627 165 A CB -0.515 18.576 19.000 0.152 0.000 0.818 165 A HN 0.540 nan 8.150 nan 0.000 0.445 166 E N -0.086 120.159 120.200 0.076 0.000 2.086 166 E HA -0.270 4.084 4.350 0.006 0.000 0.200 166 E C 2.053 178.641 176.600 -0.020 0.000 1.012 166 E CA 1.826 58.243 56.400 0.028 0.000 0.812 166 E CB -0.233 29.470 29.700 0.004 0.000 0.743 166 E HN 0.640 nan 8.360 nan 0.000 0.453 167 K N -0.016 120.317 120.400 -0.112 0.000 2.103 167 K HA -0.132 4.191 4.320 0.006 0.000 0.207 167 K C 1.513 177.884 176.600 -0.382 0.000 1.048 167 K CA 1.254 57.349 56.287 -0.321 0.000 0.930 167 K CB -0.128 32.035 32.500 -0.563 0.000 0.716 167 K HN 0.106 nan 8.250 nan 0.000 0.444 168 F N -0.191 119.779 119.950 0.033 0.000 2.692 168 F HA 0.237 4.767 4.527 0.006 0.000 0.303 168 F C 1.359 177.179 175.800 0.034 0.000 1.114 168 F CA 0.208 58.228 58.000 0.034 0.000 1.361 168 F CB 0.295 39.319 39.000 0.041 0.000 1.063 168 F HN 0.153 nan 8.300 nan 0.000 0.550 169 G N 1.035 109.916 108.800 0.134 0.000 2.155 169 G HA2 -0.336 3.628 3.960 0.006 0.000 0.257 169 G HA3 -0.336 3.628 3.960 0.006 0.000 0.257 169 G C 0.365 175.329 174.900 0.107 0.000 0.983 169 G CA -0.021 45.136 45.100 0.095 0.000 0.676 169 G HN 0.356 nan 8.290 nan 0.000 0.528 170 I N 1.168 121.826 120.570 0.146 0.000 2.588 170 I HA 0.140 4.314 4.170 0.006 0.000 0.283 170 I C 0.979 177.150 176.117 0.091 0.000 1.119 170 I CA -0.381 60.993 61.300 0.123 0.000 1.419 170 I CB 0.713 38.805 38.000 0.153 0.000 1.394 170 I HN 0.093 nan 8.210 nan 0.000 0.562 171 Q N 3.857 123.698 119.800 0.069 0.000 2.352 171 Q HA 0.020 4.363 4.340 0.006 0.000 0.260 171 Q C 1.242 177.253 176.000 0.018 0.000 0.976 171 Q CA 0.099 55.951 55.803 0.082 0.000 0.881 171 Q CB 1.269 30.129 28.738 0.203 0.000 1.235 171 Q HN 0.794 nan 8.270 nan 0.000 0.419 172 S N 2.874 118.587 115.700 0.021 0.000 2.374 172 S HA -0.224 4.250 4.470 0.006 0.000 0.227 172 S C 1.605 176.165 174.600 -0.067 0.000 1.037 172 S CA 1.627 59.826 58.200 -0.001 0.000 1.024 172 S CB 0.090 63.297 63.200 0.011 0.000 0.861 172 S HN 0.609 nan 8.310 nan 0.000 0.456 173 R N -0.594 119.780 120.500 -0.210 0.000 2.189 173 R HA 0.104 4.447 4.340 0.006 0.000 0.218 173 R C 1.166 177.280 176.300 -0.310 0.000 1.074 173 R CA 0.741 56.656 56.100 -0.309 0.000 0.991 173 R CB -0.090 29.834 30.300 -0.627 0.000 0.883 173 R HN 0.365 nan 8.270 nan 0.000 0.457 174 L N -0.635 120.397 121.223 -0.318 0.000 2.607 174 L HA 0.213 4.556 4.340 0.006 0.000 0.228 174 L C 1.849 178.742 176.870 0.039 0.000 1.123 174 L CA 0.546 55.210 54.840 -0.294 0.000 0.890 174 L CB 0.247 41.938 42.059 -0.614 0.000 1.103 174 L HN 0.074 nan 8.230 nan 0.000 0.468 175 A N 0.124 122.963 122.820 0.032 0.000 1.930 175 A HA 0.064 4.387 4.320 0.006 0.000 0.217 175 A C -1.206 176.450 177.584 0.120 0.000 1.175 175 A CA 0.593 52.691 52.037 0.102 0.000 0.627 175 A CB -1.629 17.432 19.000 0.102 0.000 0.815 175 A HN 0.246 nan 8.150 nan 0.000 0.443 176 P HA 0.243 nan 4.420 nan 0.000 0.271 176 P C -2.726 174.565 177.300 -0.015 0.000 1.216 176 P CA -1.102 62.036 63.100 0.064 0.000 0.776 176 P CB 0.237 31.968 31.700 0.052 0.000 0.881 177 P HA 0.163 nan 4.420 nan 0.000 0.276 177 P C -0.312 176.849 177.300 -0.232 0.000 1.244 177 P CA -0.308 62.670 63.100 -0.203 0.000 0.801 177 P CB 0.540 32.034 31.700 -0.342 0.000 1.006 178 A N 1.323 124.002 122.820 -0.234 0.000 2.448 178 A HA 0.227 4.550 4.320 0.006 0.000 0.239 178 A C 1.270 178.673 177.584 -0.303 0.000 1.080 178 A CA 0.230 52.112 52.037 -0.258 0.000 0.779 178 A CB -0.329 18.520 19.000 -0.251 0.000 1.026 178 A HN 0.468 nan 8.150 nan 0.000 0.499 179 V N -1.679 118.030 119.914 -0.342 0.000 3.643 179 V HA 0.319 4.443 4.120 0.006 0.000 0.280 179 V C 0.390 176.321 176.094 -0.271 0.000 1.351 179 V CA 0.624 62.684 62.300 -0.400 0.000 1.073 179 V CB -0.990 30.355 31.823 -0.796 0.000 0.863 179 V HN 0.783 nan 8.190 nan 0.000 0.436 180 N N -0.452 118.109 118.700 -0.232 0.000 3.020 180 N HA 0.297 5.040 4.740 0.006 0.000 0.248 180 N C -1.791 173.609 175.510 -0.184 0.000 1.480 180 N CA -0.430 52.516 53.050 -0.174 0.000 0.874 180 N CB 2.199 40.605 38.487 -0.136 0.000 1.433 180 N HN 0.128 nan 8.380 nan 0.000 0.530 181 D N 0.464 120.768 120.400 -0.159 0.000 2.358 181 D HA 0.334 4.978 4.640 0.006 0.000 0.244 181 D C -2.160 174.011 176.300 -0.216 0.000 1.163 181 D CA -0.727 53.167 54.000 -0.178 0.000 0.945 181 D CB 0.334 41.050 40.800 -0.140 0.000 1.152 181 D HN 0.276 nan 8.370 nan 0.000 0.451 182 P HA 0.148 nan 4.420 nan 0.000 0.271 182 P C 0.661 177.783 177.300 -0.296 0.000 1.216 182 P CA 0.214 63.031 63.100 -0.471 0.000 0.771 182 P CB 0.597 31.821 31.700 -0.792 0.000 0.864 183 G N 2.035 110.750 108.800 -0.141 0.000 2.148 183 G HA2 -0.274 3.689 3.960 0.006 0.000 0.254 183 G HA3 -0.274 3.689 3.960 0.006 0.000 0.254 183 G C 0.930 175.840 174.900 0.016 0.000 0.981 183 G CA 0.401 45.537 45.100 0.060 0.000 0.670 183 G HN 0.685 nan 8.290 nan 0.000 0.528 184 A N -0.701 122.100 122.820 -0.031 0.000 1.871 184 A HA 0.589 4.913 4.320 0.006 0.000 0.211 184 A C 0.993 178.581 177.584 0.007 0.000 1.207 184 A CA 1.670 53.694 52.037 -0.021 0.000 0.620 184 A CB 0.225 19.194 19.000 -0.052 0.000 0.860 184 A HN 0.544 nan 8.150 nan 0.000 0.450 185 E N -2.795 117.403 120.200 -0.004 0.000 2.393 185 E HA 0.332 4.685 4.350 0.006 0.000 0.273 185 E C -1.825 174.805 176.600 0.051 0.000 0.918 185 E CA -0.853 55.566 56.400 0.032 0.000 0.773 185 E CB 1.729 31.429 29.700 -0.000 0.000 1.275 185 E HN 0.431 nan 8.360 nan 0.000 0.451 186 W N 3.798 125.054 121.300 -0.074 0.000 2.345 186 W HA 0.448 5.111 4.660 0.005 0.000 0.308 186 W C -1.089 175.334 176.519 -0.159 0.000 1.273 186 W CA -0.001 57.276 57.345 -0.113 0.000 1.243 186 W CB 0.334 29.725 29.460 -0.116 0.000 1.260 186 W HN 0.321 nan 8.180 nan 0.000 0.509 187 I N 7.635 127.768 120.570 -0.729 0.000 2.571 187 I HA 0.077 4.251 4.170 0.006 0.000 0.289 187 I C -1.156 174.390 176.117 -0.951 0.000 1.115 187 I CA -1.359 59.555 61.300 -0.644 0.000 1.045 187 I CB 1.467 39.270 38.000 -0.329 0.000 1.238 187 I HN 0.217 nan 8.210 nan 0.000 0.424 188 Y N 5.069 124.765 120.300 -1.006 0.000 2.496 188 Y HA 0.607 5.160 4.550 0.006 0.000 0.334 188 Y C 0.419 176.064 175.900 -0.424 0.000 1.080 188 Y CA 0.033 57.627 58.100 -0.843 0.000 1.355 188 Y CB 0.663 38.931 38.460 -0.319 0.000 1.193 188 Y HN 0.681 nan 8.280 nan 0.000 0.523 189 G N 2.566 110.886 108.800 -0.799 0.000 2.782 189 G HA2 0.496 4.459 3.960 0.006 0.000 0.304 189 G HA3 0.496 4.459 3.960 0.006 0.000 0.304 189 G C -1.120 173.032 174.900 -1.246 0.000 1.315 189 G CA -0.427 43.974 45.100 -1.165 0.000 0.791 189 G HN 0.746 nan 8.290 nan 0.000 0.519 190 A N -0.411 121.857 122.820 -0.920 0.000 2.728 190 A HA 0.267 4.591 4.320 0.006 0.000 0.258 190 A C 1.232 178.754 177.584 -0.103 0.000 1.454 190 A CA 0.151 51.930 52.037 -0.430 0.000 1.146 190 A CB -1.114 17.706 19.000 -0.300 0.000 0.985 190 A HN 0.562 nan 8.150 nan 0.000 0.603 191 N N -0.363 118.267 118.700 -0.117 0.000 2.216 191 N HA -0.063 4.680 4.740 0.006 0.000 0.183 191 N C 1.183 176.696 175.510 0.005 0.000 1.017 191 N CA 0.744 53.758 53.050 -0.060 0.000 0.861 191 N CB -0.009 38.288 38.487 -0.318 0.000 0.986 191 N HN 0.384 nan 8.380 nan 0.000 0.428 192 L N 1.047 122.268 121.223 -0.004 0.000 2.418 192 L HA -0.004 4.339 4.340 0.006 0.000 0.218 192 L C 1.141 178.064 176.870 0.088 0.000 1.125 192 L CA 1.290 56.163 54.840 0.056 0.000 0.835 192 L CB -0.834 41.287 42.059 0.103 0.000 0.953 192 L HN 0.246 nan 8.230 nan 0.000 0.454 193 D N -1.095 119.328 120.400 0.038 0.000 2.149 193 D HA -0.204 4.439 4.640 0.006 0.000 0.201 193 D C 2.117 178.384 176.300 -0.054 0.000 0.972 193 D CA 1.062 55.060 54.000 -0.004 0.000 0.835 193 D CB -0.003 40.633 40.800 -0.274 0.000 0.966 193 D HN 0.367 nan 8.370 nan 0.000 0.476 194 W N 1.754 123.054 121.300 0.001 0.000 2.407 194 W HA 0.007 4.670 4.660 0.006 0.000 0.305 194 W C 2.767 179.274 176.519 -0.020 0.000 1.196 194 W CA 0.844 58.179 57.345 -0.016 0.000 1.311 194 W CB -0.247 29.172 29.460 -0.069 0.000 1.135 194 W HN -0.090 nan 8.180 nan 0.000 0.514 195 A N 0.604 123.542 122.820 0.197 0.000 1.940 195 A HA -0.118 4.206 4.320 0.006 0.000 0.219 195 A C 2.181 179.797 177.584 0.053 0.000 1.176 195 A CA 2.030 54.122 52.037 0.092 0.000 0.631 195 A CB -1.562 17.466 19.000 0.047 0.000 0.814 195 A HN 0.336 nan 8.150 nan 0.000 0.446 196 G N -0.229 108.607 108.800 0.059 0.000 2.440 196 G HA2 -0.244 3.720 3.960 0.006 0.000 0.218 196 G HA3 -0.244 3.720 3.960 0.006 0.000 0.218 196 G C 1.640 176.525 174.900 -0.024 0.000 1.154 196 G CA 1.097 46.205 45.100 0.013 0.000 0.767 196 G HN 0.442 nan 8.290 nan 0.000 0.552 197 K N 0.145 120.557 120.400 0.020 0.000 2.057 197 K HA 0.059 4.383 4.320 0.006 0.000 0.206 197 K C 2.349 178.969 176.600 0.033 0.000 1.050 197 K CA 0.302 56.600 56.287 0.018 0.000 0.935 197 K CB -0.728 31.814 32.500 0.070 0.000 0.715 197 K HN 0.280 nan 8.250 nan 0.000 0.439 198 L N 1.660 122.921 121.223 0.064 0.000 1.990 198 L HA -0.187 4.157 4.340 0.006 0.000 0.213 198 L C 2.212 179.060 176.870 -0.037 0.000 1.072 198 L CA 1.672 56.529 54.840 0.028 0.000 0.755 198 L CB -0.923 41.155 42.059 0.031 0.000 0.889 198 L HN -0.107 nan 8.230 nan 0.000 0.432 199 V N 0.479 120.342 119.914 -0.085 0.000 2.287 199 V HA -0.309 3.815 4.120 0.006 0.000 0.248 199 V C 2.608 178.591 176.094 -0.185 0.000 1.053 199 V CA 2.072 64.254 62.300 -0.198 0.000 1.027 199 V CB -0.623 31.015 31.823 -0.307 0.000 0.646 199 V HN 0.480 nan 8.190 nan 0.000 0.447 200 E N -0.153 119.969 120.200 -0.130 0.000 2.085 200 E HA -0.214 4.139 4.350 0.006 0.000 0.194 200 E C 2.461 179.029 176.600 -0.053 0.000 0.994 200 E CA 1.297 57.641 56.400 -0.093 0.000 0.801 200 E CB -0.166 29.479 29.700 -0.092 0.000 0.743 200 E HN 0.563 nan 8.360 nan 0.000 0.453 201 R N -0.001 120.477 120.500 -0.037 0.000 2.161 201 R HA 0.104 4.448 4.340 0.006 0.000 0.213 201 R C 2.234 178.526 176.300 -0.013 0.000 1.055 201 R CA 0.725 56.816 56.100 -0.016 0.000 0.996 201 R CB -0.031 30.270 30.300 0.002 0.000 0.901 201 R HN 0.062 nan 8.270 nan 0.000 0.456 202 A N 1.237 124.043 122.820 -0.025 0.000 1.929 202 A HA -0.133 4.191 4.320 0.006 0.000 0.216 202 A C 2.244 179.823 177.584 -0.007 0.000 1.176 202 A CA 1.911 53.937 52.037 -0.018 0.000 0.628 202 A CB -0.457 18.524 19.000 -0.031 0.000 0.816 202 A HN 0.430 nan 8.150 nan 0.000 0.444 203 T N -5.414 109.131 114.554 -0.014 0.000 3.039 203 T HA 0.405 4.758 4.350 0.006 0.000 0.250 203 T C 1.478 176.202 174.700 0.040 0.000 1.052 203 T CA 1.228 63.347 62.100 0.032 0.000 1.125 203 T CB 0.091 68.996 68.868 0.063 0.000 0.908 203 T HN 1.695 nan 8.240 nan 0.000 0.473 204 G N 1.241 110.052 108.800 0.018 0.000 2.141 204 G HA2 -0.137 3.827 3.960 0.006 0.000 0.231 204 G HA3 -0.137 3.827 3.960 0.006 0.000 0.231 204 G C -0.206 174.709 174.900 0.026 0.000 0.984 204 G CA 0.128 45.238 45.100 0.018 0.000 0.660 204 G HN 0.652 nan 8.290 nan 0.000 0.525 205 L N 0.992 122.239 121.223 0.040 0.000 2.354 205 L HA 0.526 4.869 4.340 0.006 0.000 0.269 205 L C 0.122 177.007 176.870 0.025 0.000 1.005 205 L CA -1.133 53.740 54.840 0.055 0.000 0.819 205 L CB 1.630 43.766 42.059 0.129 0.000 1.311 205 L HN 0.338 nan 8.230 nan 0.000 0.423 206 D N 1.034 121.437 120.400 0.005 0.000 2.399 206 D HA 0.062 4.706 4.640 0.006 0.000 0.241 206 D C 1.132 177.429 176.300 -0.005 0.000 1.133 206 D CA -0.373 53.602 54.000 -0.042 0.000 0.890 206 D CB 1.091 41.851 40.800 -0.066 0.000 1.201 206 D HN 0.393 nan 8.370 nan 0.000 0.432 207 L N 0.201 121.374 121.223 -0.083 0.000 2.064 207 L HA -0.282 4.062 4.340 0.006 0.000 0.216 207 L C 2.330 179.298 176.870 0.164 0.000 1.077 207 L CA 2.114 56.944 54.840 -0.017 0.000 0.766 207 L CB -0.482 41.423 42.059 -0.256 0.000 0.890 207 L HN 0.665 nan 8.230 nan 0.000 0.435 208 E N 0.053 120.313 120.200 0.101 0.000 2.058 208 E HA -0.296 4.057 4.350 0.006 0.000 0.194 208 E C 2.103 178.823 176.600 0.201 0.000 0.997 208 E CA 1.729 58.292 56.400 0.272 0.000 0.801 208 E CB -0.192 29.624 29.700 0.193 0.000 0.746 208 E HN 0.411 nan 8.360 nan 0.000 0.450 209 Q N -1.483 118.398 119.800 0.135 0.000 2.172 209 Q HA -0.176 4.168 4.340 0.006 0.000 0.200 209 Q C 1.925 177.993 176.000 0.115 0.000 0.964 209 Q CA 1.256 57.120 55.803 0.102 0.000 0.855 209 Q CB -0.233 28.549 28.738 0.073 0.000 0.918 209 Q HN 0.474 nan 8.270 nan 0.000 0.444 210 Y N 0.600 120.933 120.300 0.055 0.000 2.114 210 Y HA -0.289 4.264 4.550 0.006 0.000 0.284 210 Y C 2.044 177.986 175.900 0.071 0.000 1.143 210 Y CA 1.581 59.713 58.100 0.054 0.000 1.135 210 Y CB -0.315 38.175 38.460 0.049 0.000 0.980 210 Y HN 0.229 nan 8.280 nan 0.000 0.499 211 L N 0.523 121.918 121.223 0.286 0.000 2.013 211 L HA -0.286 4.058 4.340 0.006 0.000 0.212 211 L C 2.290 179.195 176.870 0.058 0.000 1.073 211 L CA 2.214 57.174 54.840 0.200 0.000 0.753 211 L CB -1.091 41.131 42.059 0.272 0.000 0.890 211 L HN 0.282 nan 8.230 nan 0.000 0.432 212 Q N -0.131 119.705 119.800 0.061 0.000 2.020 212 Q HA -0.202 4.141 4.340 0.006 0.000 0.202 212 Q C 2.227 178.205 176.000 -0.036 0.000 0.982 212 Q CA 2.269 58.084 55.803 0.020 0.000 0.838 212 Q CB -0.202 28.559 28.738 0.038 0.000 0.899 212 Q HN 0.653 nan 8.270 nan 0.000 0.423 213 E N -0.601 119.553 120.200 -0.077 0.000 2.106 213 E HA -0.085 4.269 4.350 0.006 0.000 0.192 213 E C 1.078 177.564 176.600 -0.189 0.000 0.984 213 E CA 0.988 57.314 56.400 -0.125 0.000 0.806 213 E CB 0.049 29.666 29.700 -0.139 0.000 0.750 213 E HN 0.406 nan 8.360 nan 0.000 0.458 214 N N -0.590 117.933 118.700 -0.295 0.000 2.184 214 N HA 0.174 4.918 4.740 0.006 0.000 0.206 214 N C 1.262 176.676 175.510 -0.159 0.000 1.151 214 N CA 0.310 53.162 53.050 -0.331 0.000 0.878 214 N CB 1.252 39.274 38.487 -0.776 0.000 1.014 214 N HN 0.158 nan 8.380 nan 0.000 0.512 215 I N -0.742 119.771 120.570 -0.094 0.000 4.046 215 I HA 0.029 4.203 4.170 0.006 0.000 0.285 215 I C 1.580 177.674 176.117 -0.039 0.000 1.183 215 I CA 0.196 61.469 61.300 -0.045 0.000 1.337 215 I CB 0.189 38.183 38.000 -0.009 0.000 1.478 215 I HN -0.020 nan 8.210 nan 0.000 0.452 216 C N 1.521 120.803 119.300 -0.030 0.000 2.476 216 C HA 0.014 4.477 4.460 0.006 0.000 0.278 216 C C 3.123 178.099 174.990 -0.024 0.000 1.274 216 C CA 1.107 60.113 59.018 -0.020 0.000 1.713 216 C CB -1.027 26.710 27.740 -0.005 0.000 2.039 216 C HN 0.575 nan 8.230 nan 0.000 0.484 217 A N 1.908 124.708 122.820 -0.033 0.000 1.865 217 A HA -0.107 4.217 4.320 0.006 0.000 0.217 217 A C 0.318 177.883 177.584 -0.031 0.000 1.191 217 A CA 1.985 54.002 52.037 -0.032 0.000 0.623 217 A CB -1.970 17.005 19.000 -0.042 0.000 0.826 217 A HN 0.458 nan 8.150 nan 0.000 0.444 218 P HA -0.118 nan 4.420 nan 0.000 0.216 218 P C 1.028 178.312 177.300 -0.026 0.000 1.150 218 P CA 0.959 64.038 63.100 -0.034 0.000 0.843 218 P CB -0.101 31.574 31.700 -0.041 0.000 0.787 219 L N -2.722 118.486 121.223 -0.025 0.000 2.592 219 L HA 0.286 4.629 4.340 0.006 0.000 0.227 219 L C 1.278 178.143 176.870 -0.009 0.000 1.127 219 L CA 0.421 55.252 54.840 -0.016 0.000 0.884 219 L CB -0.883 41.165 42.059 -0.018 0.000 1.065 219 L HN 0.102 nan 8.230 nan 0.000 0.457 220 G N 1.293 110.086 108.800 -0.012 0.000 2.198 220 G HA2 -0.289 3.674 3.960 0.006 0.000 0.260 220 G HA3 -0.289 3.674 3.960 0.006 0.000 0.260 220 G C 0.240 175.137 174.900 -0.006 0.000 1.025 220 G CA -0.070 45.025 45.100 -0.009 0.000 0.769 220 G HN 0.324 nan 8.290 nan 0.000 0.507 221 I N 0.697 121.263 120.570 -0.007 0.000 2.575 221 I HA 0.390 4.564 4.170 0.006 0.000 0.285 221 I C 1.484 177.601 176.117 0.000 0.000 1.085 221 I CA 0.889 62.188 61.300 -0.003 0.000 1.403 221 I CB 1.340 39.338 38.000 -0.003 0.000 1.409 221 I HN 0.282 nan 8.210 nan 0.000 0.557 222 T N -0.760 113.795 114.554 0.003 0.000 3.399 222 T HA 0.144 4.498 4.350 0.006 0.000 0.305 222 T C -0.122 174.585 174.700 0.011 0.000 0.983 222 T CA -0.472 61.631 62.100 0.006 0.000 0.967 222 T CB -0.277 68.592 68.868 0.002 0.000 1.186 222 T HN 0.705 nan 8.240 nan 0.000 0.504 223 D N 0.760 121.169 120.400 0.015 0.000 2.940 223 D HA 0.291 4.934 4.640 0.006 0.000 0.366 223 D C -0.208 176.118 176.300 0.043 0.000 1.446 223 D CA -0.364 53.651 54.000 0.024 0.000 0.780 223 D CB -0.052 40.755 40.800 0.013 0.000 1.206 223 D HN 0.497 nan 8.370 nan 0.000 0.454 224 M N 0.797 120.421 119.600 0.041 0.000 2.151 224 M HA 0.483 4.966 4.480 0.006 0.000 0.290 224 M C -1.777 174.542 176.300 0.032 0.000 0.965 224 M CA 0.094 55.419 55.300 0.041 0.000 0.930 224 M CB 2.225 34.839 32.600 0.024 0.000 1.560 224 M HN 0.022 nan 8.290 nan 0.000 0.438 225 T N 2.227 116.801 114.554 0.032 0.000 2.802 225 T HA 0.489 4.842 4.350 0.006 0.000 0.311 225 T C -0.484 174.227 174.700 0.019 0.000 1.405 225 T CA -0.412 61.720 62.100 0.053 0.000 1.016 225 T CB 0.988 69.920 68.868 0.106 0.000 1.352 225 T HN 0.571 nan 8.240 nan 0.000 0.498 226 F N 1.103 121.147 119.950 0.156 0.000 2.317 226 F HA 0.374 4.904 4.527 0.006 0.000 0.293 226 F C 1.557 177.463 175.800 0.175 0.000 1.085 226 F CA 0.150 58.255 58.000 0.174 0.000 1.390 226 F CB 0.381 39.451 39.000 0.116 0.000 1.077 226 F HN 0.141 nan 8.300 nan 0.000 0.517 227 K N 2.500 123.079 120.400 0.299 0.000 2.150 227 K HA 0.108 4.432 4.320 0.006 0.000 0.261 227 K C 1.068 177.728 176.600 0.100 0.000 1.127 227 K CA 0.051 56.443 56.287 0.174 0.000 0.989 227 K CB 0.680 33.254 32.500 0.124 0.000 1.475 227 K HN 0.193 nan 8.250 nan 0.000 0.391 228 L N 1.995 123.252 121.223 0.057 0.000 2.156 228 L HA -0.113 4.231 4.340 0.006 0.000 0.208 228 L C 1.555 178.374 176.870 -0.086 0.000 1.095 228 L CA 1.697 56.476 54.840 -0.101 0.000 0.770 228 L CB -0.014 41.779 42.059 -0.444 0.000 0.914 228 L HN 0.584 nan 8.230 nan 0.000 0.439 229 Q N -0.588 119.189 119.800 -0.038 0.000 2.226 229 Q HA -0.206 4.138 4.340 0.006 0.000 0.204 229 Q C 1.453 177.448 176.000 -0.009 0.000 0.975 229 Q CA 1.196 56.985 55.803 -0.023 0.000 0.866 229 Q CB 0.029 28.767 28.738 0.001 0.000 0.915 229 Q HN 0.631 nan 8.270 nan 0.000 0.440 230 Q N -0.009 119.794 119.800 0.006 0.000 2.280 230 Q HA 0.087 4.431 4.340 0.006 0.000 0.202 230 Q C -0.287 175.716 176.000 0.006 0.000 0.903 230 Q CA 0.057 55.866 55.803 0.011 0.000 0.948 230 Q CB 0.702 29.455 28.738 0.024 0.000 1.058 230 Q HN 0.012 nan 8.270 nan 0.000 0.493 231 R N 0.807 121.303 120.500 -0.006 0.000 2.585 231 R HA 0.182 4.525 4.340 0.006 0.000 0.278 231 R C -2.210 174.077 176.300 -0.021 0.000 1.663 231 R CA -1.561 54.534 56.100 -0.008 0.000 1.592 231 R CB 0.694 30.991 30.300 -0.004 0.000 1.200 231 R HN 0.050 nan 8.270 nan 0.000 0.611 232 P HA -0.184 nan 4.420 nan 0.000 0.218 232 P C 0.677 177.966 177.300 -0.018 0.000 1.149 232 P CA 1.235 64.324 63.100 -0.018 0.000 0.817 232 P CB 0.314 32.007 31.700 -0.011 0.000 0.785 233 D N 1.167 121.559 120.400 -0.013 0.000 2.097 233 D HA -0.185 4.459 4.640 0.006 0.000 0.195 233 D C 1.906 178.197 176.300 -0.015 0.000 0.989 233 D CA 1.365 55.358 54.000 -0.012 0.000 0.827 233 D CB -1.040 39.755 40.800 -0.008 0.000 0.966 233 D HN 0.310 nan 8.370 nan 0.000 0.456 234 M N -0.857 118.733 119.600 -0.018 0.000 2.556 234 M HA 0.253 4.736 4.480 0.006 0.000 0.245 234 M C 2.137 178.414 176.300 -0.039 0.000 1.128 234 M CA 0.352 55.641 55.300 -0.019 0.000 1.069 234 M CB 0.097 32.692 32.600 -0.009 0.000 1.469 234 M HN -0.064 nan 8.290 nan 0.000 0.494 235 L N 1.117 122.309 121.223 -0.052 0.000 2.179 235 L HA 0.107 4.451 4.340 0.006 0.000 0.208 235 L C 2.730 179.575 176.870 -0.041 0.000 1.096 235 L CA 1.068 55.865 54.840 -0.073 0.000 0.779 235 L CB -0.232 41.782 42.059 -0.075 0.000 0.922 235 L HN 0.438 nan 8.230 nan 0.000 0.443 236 A N 0.955 123.760 122.820 -0.026 0.000 1.972 236 A HA -0.194 4.130 4.320 0.006 0.000 0.219 236 A C 1.920 179.500 177.584 -0.007 0.000 1.169 236 A CA 1.682 53.711 52.037 -0.014 0.000 0.635 236 A CB -0.424 18.569 19.000 -0.012 0.000 0.810 236 A HN 0.648 nan 8.150 nan 0.000 0.446 237 R N 0.026 120.522 120.500 -0.007 0.000 2.700 237 R HA 0.237 4.580 4.340 0.006 0.000 0.377 237 R C 0.051 176.358 176.300 0.012 0.000 1.130 237 R CA -0.589 55.512 56.100 0.003 0.000 1.055 237 R CB -0.179 30.119 30.300 -0.002 0.000 1.387 237 R HN 0.536 nan 8.270 nan 0.000 0.580 238 R N 0.427 120.933 120.500 0.010 0.000 2.539 238 R HA 0.509 4.852 4.340 0.006 0.000 0.275 238 R C -0.398 175.944 176.300 0.070 0.000 1.077 238 R CA -0.138 55.981 56.100 0.031 0.000 1.097 238 R CB 0.715 31.003 30.300 -0.021 0.000 1.018 238 R HN 0.125 nan 8.270 nan 0.000 0.483 239 A N 2.482 125.369 122.820 0.112 0.000 2.386 239 A HA 0.180 4.503 4.320 0.006 0.000 0.248 239 A C -0.582 177.085 177.584 0.139 0.000 1.082 239 A CA -0.456 51.658 52.037 0.127 0.000 0.789 239 A CB 0.265 19.357 19.000 0.153 0.000 1.025 239 A HN 0.848 nan 8.150 nan 0.000 0.490 240 D N 0.410 120.882 120.400 0.120 0.000 2.326 240 D HA 0.403 5.047 4.640 0.006 0.000 0.251 240 D C -0.234 176.076 176.300 0.017 0.000 1.023 240 D CA -0.177 53.868 54.000 0.075 0.000 0.966 240 D CB 0.699 41.572 40.800 0.122 0.000 1.156 240 D HN 0.403 nan 8.370 nan 0.000 0.494 241 Q N 0.323 120.068 119.800 -0.090 0.000 2.261 241 Q HA 0.424 4.767 4.340 0.006 0.000 0.252 241 Q C -0.082 175.815 176.000 -0.170 0.000 0.915 241 Q CA -0.313 55.445 55.803 -0.075 0.000 0.915 241 Q CB 1.207 29.917 28.738 -0.047 0.000 1.204 241 Q HN 0.516 nan 8.270 nan 0.000 0.421 242 T N -1.275 113.255 114.554 -0.040 0.000 2.876 242 T HA 0.526 4.879 4.350 0.006 0.000 0.289 242 T C -0.891 173.842 174.700 0.056 0.000 1.014 242 T CA -0.809 61.286 62.100 -0.008 0.000 0.986 242 T CB 1.598 70.487 68.868 0.035 0.000 1.021 242 T HN 0.589 nan 8.240 nan 0.000 0.458 243 H N 0.957 120.015 119.070 -0.021 0.000 2.469 243 H HA 0.592 5.151 4.556 0.005 0.000 0.342 243 H C -0.094 175.233 175.328 -0.002 0.000 1.115 243 H CA -0.867 55.177 56.048 -0.007 0.000 1.204 243 H CB 1.370 31.134 29.762 0.004 0.000 1.492 243 H HN 0.711 nan 8.280 nan 0.000 0.499 244 R N 4.012 124.305 120.500 -0.346 0.000 2.254 244 R HA 0.207 4.550 4.340 0.006 0.000 0.318 244 R C -0.762 175.467 176.300 -0.117 0.000 1.031 244 R CA -0.503 55.485 56.100 -0.188 0.000 0.905 244 R CB 0.257 30.433 30.300 -0.208 0.000 1.050 244 R HN 0.822 nan 8.270 nan 0.000 0.456 245 N N 1.356 120.072 118.700 0.027 0.000 2.483 245 N HA -0.076 4.667 4.740 0.006 0.000 0.264 245 N C 0.947 176.470 175.510 0.021 0.000 1.197 245 N CA -0.027 53.069 53.050 0.076 0.000 0.927 245 N CB 1.116 39.641 38.487 0.064 0.000 1.065 245 N HN 0.654 nan 8.380 nan 0.000 0.461 246 S N 1.460 117.185 115.700 0.042 0.000 2.453 246 S HA -0.069 4.405 4.470 0.006 0.000 0.231 246 S C 1.611 176.216 174.600 0.008 0.000 1.005 246 S CA 0.487 58.695 58.200 0.014 0.000 0.949 246 S CB -0.026 63.194 63.200 0.032 0.000 0.774 246 S HN 0.618 nan 8.310 nan 0.000 0.510 247 A N 3.407 126.237 122.820 0.018 0.000 1.824 247 A HA -0.005 4.319 4.320 0.006 0.000 0.215 247 A C 1.833 179.417 177.584 0.001 0.000 1.244 247 A CA 1.376 53.419 52.037 0.010 0.000 0.604 247 A CB -1.032 17.978 19.000 0.017 0.000 0.900 247 A HN 0.668 nan 8.150 nan 0.000 0.455 248 D N -2.364 118.039 120.400 0.004 0.000 2.349 248 D HA 0.310 4.953 4.640 0.006 0.000 0.215 248 D C 1.139 177.433 176.300 -0.011 0.000 1.016 248 D CA 1.003 55.002 54.000 -0.002 0.000 0.870 248 D CB -0.349 40.453 40.800 0.004 0.000 0.917 248 D HN 0.976 nan 8.370 nan 0.000 0.524 249 G N 0.354 109.145 108.800 -0.015 0.000 2.162 249 G HA2 -0.380 3.583 3.960 0.006 0.000 0.260 249 G HA3 -0.380 3.583 3.960 0.006 0.000 0.260 249 G C 0.340 175.223 174.900 -0.028 0.000 0.976 249 G CA 0.212 45.292 45.100 -0.032 0.000 0.655 249 G HN 0.588 nan 8.290 nan 0.000 0.533 250 R N -0.283 120.213 120.500 -0.007 0.000 2.543 250 R HA 0.660 5.003 4.340 0.006 0.000 0.268 250 R C 0.557 176.865 176.300 0.013 0.000 1.067 250 R CA -0.643 55.459 56.100 0.003 0.000 1.142 250 R CB 0.255 30.564 30.300 0.014 0.000 1.110 250 R HN 0.425 nan 8.270 nan 0.000 0.549 251 L N 0.615 121.851 121.223 0.022 0.000 2.325 251 L HA 0.651 4.995 4.340 0.006 0.000 0.278 251 L C -0.423 176.492 176.870 0.073 0.000 1.023 251 L CA -0.577 54.286 54.840 0.037 0.000 0.811 251 L CB 1.495 43.568 42.059 0.023 0.000 1.249 251 L HN 0.660 nan 8.230 nan 0.000 0.431 252 R N 1.146 121.709 120.500 0.105 0.000 2.912 252 R HA 0.551 4.895 4.340 0.006 0.000 0.262 252 R C -1.132 175.268 176.300 0.166 0.000 1.057 252 R CA -0.949 55.234 56.100 0.138 0.000 0.981 252 R CB 0.804 31.187 30.300 0.138 0.000 1.201 252 R HN 0.611 nan 8.270 nan 0.000 0.484 253 Y N 1.117 121.461 120.300 0.073 0.000 2.511 253 Y HA 0.071 4.624 4.550 0.005 0.000 0.332 253 Y C -0.466 175.484 175.900 0.084 0.000 1.177 253 Y CA 0.562 58.704 58.100 0.071 0.000 1.422 253 Y CB 0.868 39.355 38.460 0.046 0.000 1.271 253 Y HN 0.636 nan 8.280 nan 0.000 0.550 254 D N 4.851 124.999 120.400 -0.420 0.000 2.441 254 D HA 0.111 4.755 4.640 0.006 0.000 0.231 254 D C -0.769 175.369 176.300 -0.269 0.000 1.073 254 D CA -0.602 53.282 54.000 -0.192 0.000 0.850 254 D CB 0.566 41.320 40.800 -0.077 0.000 1.062 254 D HN 0.667 nan 8.370 nan 0.000 0.524 255 D N 1.223 121.646 120.400 0.038 0.000 2.525 255 D HA -0.026 4.617 4.640 0.006 0.000 0.229 255 D C 1.104 177.467 176.300 0.105 0.000 1.202 255 D CA -0.208 53.853 54.000 0.101 0.000 0.828 255 D CB -0.030 40.891 40.800 0.202 0.000 1.008 255 D HN 0.176 nan 8.370 nan 0.000 0.493 256 S N -0.736 115.038 115.700 0.124 0.000 2.387 256 S HA -0.135 4.339 4.470 0.006 0.000 0.226 256 S C 1.914 176.596 174.600 0.137 0.000 1.026 256 S CA 0.566 58.871 58.200 0.176 0.000 0.972 256 S CB -0.703 62.551 63.200 0.091 0.000 0.814 256 S HN 0.132 nan 8.310 nan 0.000 0.477 257 V N 1.074 121.044 119.914 0.093 0.000 2.332 257 V HA -0.182 3.941 4.120 0.006 0.000 0.248 257 V C 2.263 178.405 176.094 0.080 0.000 1.055 257 V CA 2.164 64.523 62.300 0.097 0.000 1.038 257 V CB -1.075 30.822 31.823 0.124 0.000 0.651 257 V HN 0.642 nan 8.190 nan 0.000 0.450 258 Y N 0.377 120.616 120.300 -0.101 0.000 2.145 258 Y HA -0.234 4.320 4.550 0.007 0.000 0.286 258 Y C 2.100 177.898 175.900 -0.171 0.000 1.145 258 Y CA 1.808 59.784 58.100 -0.208 0.000 1.148 258 Y CB -0.389 37.818 38.460 -0.422 0.000 0.981 258 Y HN 0.260 nan 8.280 nan 0.000 0.507 259 F N -0.046 119.948 119.950 0.073 0.000 2.502 259 F HA 0.036 4.566 4.527 0.005 0.000 0.298 259 F C 2.527 178.290 175.800 -0.062 0.000 1.111 259 F CA 1.110 59.094 58.000 -0.028 0.000 1.445 259 F CB -0.651 38.401 39.000 0.086 0.000 1.081 259 F HN -0.028 nan 8.300 nan 0.000 0.558 260 R N 0.851 121.418 120.500 0.112 0.000 2.073 260 R HA 0.184 4.527 4.340 0.006 0.000 0.229 260 R C 0.777 177.083 176.300 0.011 0.000 1.120 260 R CA 1.009 57.146 56.100 0.062 0.000 0.967 260 R CB -0.213 30.123 30.300 0.061 0.000 0.862 260 R HN 0.063 nan 8.270 nan 0.000 0.436 261 A N 1.177 123.974 122.820 -0.038 0.000 2.632 261 A HA -0.179 4.145 4.320 0.006 0.000 0.294 261 A C 0.264 177.855 177.584 0.011 0.000 1.447 261 A CA 0.723 52.726 52.037 -0.056 0.000 0.728 261 A CB -2.090 16.867 19.000 -0.071 0.000 1.102 261 A HN 0.614 nan 8.150 nan 0.000 0.422 262 D N 0.752 121.181 120.400 0.048 0.000 2.103 262 D HA 0.215 4.858 4.640 0.006 0.000 0.190 262 D C 1.596 177.948 176.300 0.088 0.000 0.997 262 D CA 2.413 56.468 54.000 0.091 0.000 0.833 262 D CB -0.285 40.602 40.800 0.145 0.000 0.961 262 D HN 2.212 nan 8.370 nan 0.000 0.447 263 G N 0.902 109.748 108.800 0.077 0.000 2.460 263 G HA2 -0.332 3.632 3.960 0.006 0.000 0.259 263 G HA3 -0.332 3.632 3.960 0.006 0.000 0.259 263 G C -0.311 174.626 174.900 0.061 0.000 0.959 263 G CA 0.365 45.497 45.100 0.054 0.000 1.330 263 G HN 0.387 nan 8.290 nan 0.000 0.451 264 E N -0.190 120.055 120.200 0.075 0.000 2.149 264 E HA -0.227 4.127 4.350 0.006 0.000 0.191 264 E C 0.250 176.864 176.600 0.022 0.000 1.384 264 E CA 1.493 57.928 56.400 0.058 0.000 0.698 264 E CB -0.500 29.220 29.700 0.034 0.000 1.086 264 E HN 0.847 nan 8.360 nan 0.000 0.338 265 E N 0.358 120.579 120.200 0.035 0.000 2.279 265 E HA 0.240 4.593 4.350 0.006 0.000 0.252 265 E C -0.907 175.627 176.600 -0.111 0.000 0.894 265 E CA -0.642 55.734 56.400 -0.040 0.000 0.785 265 E CB 1.212 30.943 29.700 0.052 0.000 1.237 265 E HN 0.193 nan 8.360 nan 0.000 0.418 266 C N 4.181 123.277 119.300 -0.340 0.000 2.482 266 C HA 0.436 4.899 4.460 0.006 0.000 0.378 266 C C -0.410 174.142 174.990 -0.731 0.000 1.284 266 C CA -0.281 58.404 59.018 -0.555 0.000 1.826 266 C CB -1.400 25.955 27.740 -0.641 0.000 2.473 266 C HN 0.548 nan 8.230 nan 0.000 0.562 267 F N 0.491 120.268 119.950 -0.288 0.000 2.613 267 F HA 0.514 5.044 4.527 0.005 0.000 0.310 267 F C 1.084 176.869 175.800 -0.024 0.000 1.085 267 F CA -0.441 57.468 58.000 -0.153 0.000 0.945 267 F CB 1.516 40.478 39.000 -0.064 0.000 1.298 267 F HN 0.572 nan 8.300 nan 0.000 0.455 268 G N 0.418 109.368 108.800 0.251 0.000 2.572 268 G HA2 0.070 4.033 3.960 0.006 0.000 0.216 268 G HA3 0.070 4.033 3.960 0.006 0.000 0.216 268 G C 1.457 176.530 174.900 0.288 0.000 1.133 268 G CA 0.698 45.957 45.100 0.265 0.000 0.791 268 G HN 0.893 nan 8.290 nan 0.000 0.538 269 G N -0.748 108.206 108.800 0.257 0.000 2.430 269 G HA2 0.348 4.311 3.960 0.006 0.000 0.216 269 G HA3 0.348 4.311 3.960 0.006 0.000 0.216 269 G C 0.621 175.680 174.900 0.265 0.000 1.146 269 G CA 0.631 45.877 45.100 0.243 0.000 0.793 269 G HN 0.521 nan 8.290 nan 0.000 0.537 270 Q N -3.665 116.303 119.800 0.280 0.000 2.737 270 Q HA 0.579 4.923 4.340 0.006 0.000 0.307 270 Q C 0.259 176.449 176.000 0.316 0.000 0.905 270 Q CA -0.182 55.762 55.803 0.234 0.000 0.753 270 Q CB 1.047 29.878 28.738 0.154 0.000 1.463 270 Q HN 0.611 nan 8.270 nan 0.000 0.455 271 G N -1.360 107.557 108.800 0.195 0.000 2.253 271 G HA2 -0.182 3.781 3.960 0.006 0.000 0.209 271 G HA3 -0.182 3.781 3.960 0.006 0.000 0.209 271 G C -0.401 174.572 174.900 0.121 0.000 0.997 271 G CA -0.165 45.092 45.100 0.262 0.000 0.640 271 G HN 0.514 nan 8.290 nan 0.000 0.496 272 V N 1.923 121.755 119.914 -0.137 0.000 2.555 272 V HA 0.578 4.702 4.120 0.006 0.000 0.286 272 V C 0.144 176.113 176.094 -0.208 0.000 1.044 272 V CA 0.095 62.196 62.300 -0.332 0.000 1.026 272 V CB 0.865 32.382 31.823 -0.511 0.000 0.981 272 V HN 0.215 nan 8.190 nan 0.000 0.480 273 F N 3.665 123.600 119.950 -0.027 0.000 2.443 273 F HA 0.673 5.203 4.527 0.005 0.000 0.335 273 F C 0.446 176.267 175.800 0.035 0.000 1.104 273 F CA 0.045 58.070 58.000 0.042 0.000 1.013 273 F CB 2.012 41.042 39.000 0.051 0.000 1.136 273 F HN 0.589 nan 8.300 nan 0.000 0.470 274 S N 1.510 117.344 115.700 0.223 0.000 2.615 274 S HA 0.759 5.233 4.470 0.006 0.000 0.269 274 S C -0.670 173.969 174.600 0.065 0.000 1.161 274 S CA -0.815 57.471 58.200 0.143 0.000 0.817 274 S CB 1.108 64.391 63.200 0.138 0.000 1.131 274 S HN 0.911 nan 8.310 nan 0.000 0.467 275 G N 1.137 109.935 108.800 -0.003 0.000 2.467 275 G HA2 0.513 4.477 3.960 0.006 0.000 0.257 275 G HA3 0.513 4.477 3.960 0.006 0.000 0.257 275 G C -1.546 173.217 174.900 -0.228 0.000 1.227 275 G CA -1.678 43.348 45.100 -0.125 0.000 0.835 275 G HN 0.535 nan 8.290 nan 0.000 0.556 276 P HA -0.126 nan 4.420 nan 0.000 0.218 276 P C 1.992 179.208 177.300 -0.140 0.000 1.148 276 P CA 1.545 64.289 63.100 -0.594 0.000 0.822 276 P CB 0.058 31.259 31.700 -0.831 0.000 0.784 277 G N -0.046 108.678 108.800 -0.127 0.000 2.442 277 G HA2 -0.242 3.721 3.960 0.006 0.000 0.219 277 G HA3 -0.242 3.721 3.960 0.006 0.000 0.219 277 G C 1.721 176.624 174.900 0.005 0.000 1.141 277 G CA 0.951 46.021 45.100 -0.051 0.000 0.763 277 G HN 0.244 nan 8.290 nan 0.000 0.554 278 S N -0.887 114.821 115.700 0.014 0.000 2.428 278 S HA -0.020 4.453 4.470 0.006 0.000 0.230 278 S C 1.876 176.518 174.600 0.070 0.000 1.014 278 S CA 0.567 58.788 58.200 0.035 0.000 0.957 278 S CB -0.282 62.936 63.200 0.030 0.000 0.784 278 S HN 0.527 nan 8.310 nan 0.000 0.499 279 Y N 1.265 121.572 120.300 0.011 0.000 2.286 279 Y HA -0.007 4.547 4.550 0.006 0.000 0.293 279 Y C 2.280 178.214 175.900 0.057 0.000 1.124 279 Y CA 1.197 59.331 58.100 0.056 0.000 1.178 279 Y CB -0.158 38.402 38.460 0.167 0.000 1.010 279 Y HN 0.201 nan 8.280 nan 0.000 0.536 280 M N 0.782 120.527 119.600 0.243 0.000 2.296 280 M HA -0.150 4.333 4.480 0.006 0.000 0.265 280 M C 1.678 178.035 176.300 0.095 0.000 1.064 280 M CA 1.685 57.087 55.300 0.170 0.000 1.109 280 M CB -0.375 32.301 32.600 0.126 0.000 1.396 280 M HN 0.021 nan 8.290 nan 0.000 0.430 281 K N -0.963 119.475 120.400 0.063 0.000 2.147 281 K HA -0.083 4.240 4.320 0.006 0.000 0.205 281 K C 1.767 178.379 176.600 0.021 0.000 1.049 281 K CA 1.378 57.705 56.287 0.067 0.000 0.936 281 K CB -0.217 32.304 32.500 0.035 0.000 0.722 281 K HN 0.280 nan 8.250 nan 0.000 0.446 282 V N 1.649 121.516 119.914 -0.079 0.000 2.323 282 V HA -0.202 3.922 4.120 0.006 0.000 0.244 282 V C 2.182 178.201 176.094 -0.126 0.000 1.041 282 V CA 1.386 63.590 62.300 -0.159 0.000 1.025 282 V CB -0.380 31.235 31.823 -0.348 0.000 0.656 282 V HN 0.262 nan 8.190 nan 0.000 0.451 283 L N -0.402 120.748 121.223 -0.121 0.000 2.079 283 L HA -0.245 4.098 4.340 0.006 0.000 0.210 283 L C 2.643 179.582 176.870 0.115 0.000 1.081 283 L CA 1.945 56.776 54.840 -0.014 0.000 0.752 283 L CB -0.810 41.303 42.059 0.089 0.000 0.896 283 L HN 0.444 nan 8.230 nan 0.000 0.433 284 H N -0.644 118.430 119.070 0.006 0.000 2.357 284 H HA -0.133 4.427 4.556 0.006 0.000 0.301 284 H C 2.535 177.867 175.328 0.006 0.000 1.082 284 H CA 1.538 57.598 56.048 0.019 0.000 1.342 284 H CB -0.032 29.742 29.762 0.020 0.000 1.389 284 H HN 0.161 nan 8.280 nan 0.000 0.511 285 S N -0.518 115.168 115.700 -0.023 0.000 2.359 285 S HA -0.105 4.369 4.470 0.006 0.000 0.224 285 S C 2.306 176.875 174.600 -0.052 0.000 1.035 285 S CA 1.394 59.542 58.200 -0.087 0.000 1.018 285 S CB -0.425 62.743 63.200 -0.054 0.000 0.876 285 S HN 0.462 nan 8.310 nan 0.000 0.448 286 L N 0.693 121.913 121.223 -0.005 0.000 2.083 286 L HA -0.067 4.277 4.340 0.006 0.000 0.209 286 L C 2.533 179.436 176.870 0.055 0.000 1.083 286 L CA 0.892 55.759 54.840 0.046 0.000 0.752 286 L CB -0.606 41.502 42.059 0.082 0.000 0.899 286 L HN 0.366 nan 8.230 nan 0.000 0.433 287 L N 1.029 122.284 121.223 0.053 0.000 2.027 287 L HA -0.197 4.147 4.340 0.006 0.000 0.206 287 L C 2.394 179.242 176.870 -0.036 0.000 1.074 287 L CA 1.859 56.718 54.840 0.031 0.000 0.745 287 L CB -0.517 41.598 42.059 0.095 0.000 0.898 287 L HN 0.286 nan 8.230 nan 0.000 0.433 288 K N -0.642 119.713 120.400 -0.075 0.000 2.417 288 K HA 0.109 4.432 4.320 0.006 0.000 0.196 288 K C -0.003 176.550 176.600 -0.077 0.000 1.023 288 K CA -0.170 56.061 56.287 -0.094 0.000 1.122 288 K CB -0.059 32.343 32.500 -0.164 0.000 0.850 288 K HN 0.269 nan 8.250 nan 0.000 0.521 289 R N 1.339 121.802 120.500 -0.060 0.000 3.525 289 R HA -0.136 4.208 4.340 0.006 0.000 0.276 289 R C -0.317 175.957 176.300 -0.044 0.000 1.116 289 R CA 0.933 57.008 56.100 -0.042 0.000 0.745 289 R CB -2.018 28.257 30.300 -0.041 0.000 1.185 289 R HN 0.642 nan 8.270 nan 0.000 0.454 290 D N -0.221 120.144 120.400 -0.058 0.000 2.355 290 D HA 0.037 4.680 4.640 0.006 0.000 0.218 290 D C 1.382 177.659 176.300 -0.038 0.000 1.004 290 D CA 0.850 54.816 54.000 -0.056 0.000 0.880 290 D CB -0.001 40.751 40.800 -0.081 0.000 0.911 290 D HN 0.492 nan 8.370 nan 0.000 0.528 291 G N 0.180 108.962 108.800 -0.030 0.000 2.162 291 G HA2 -0.312 3.651 3.960 0.006 0.000 0.260 291 G HA3 -0.312 3.651 3.960 0.006 0.000 0.260 291 G C 0.832 175.720 174.900 -0.020 0.000 0.976 291 G CA 0.538 45.627 45.100 -0.019 0.000 0.655 291 G HN 0.337 nan 8.290 nan 0.000 0.533 292 L N -0.549 120.657 121.223 -0.027 0.000 2.179 292 L HA 0.344 4.688 4.340 0.006 0.000 0.208 292 L C 2.783 179.637 176.870 -0.026 0.000 1.096 292 L CA 1.670 56.493 54.840 -0.028 0.000 0.779 292 L CB -0.478 41.561 42.059 -0.033 0.000 0.922 292 L HN 0.429 nan 8.230 nan 0.000 0.443 293 L N -2.384 118.825 121.223 -0.024 0.000 2.388 293 L HA 0.176 4.520 4.340 0.006 0.000 0.209 293 L C -0.330 176.540 176.870 -0.001 0.000 1.061 293 L CA 0.108 54.937 54.840 -0.018 0.000 0.834 293 L CB 0.676 42.719 42.059 -0.027 0.000 1.029 293 L HN 0.048 nan 8.230 nan 0.000 0.473 294 L N -0.808 120.416 121.223 0.002 0.000 2.505 294 L HA 0.299 4.642 4.340 0.006 0.000 0.259 294 L C -0.561 176.317 176.870 0.013 0.000 0.952 294 L CA -0.208 54.641 54.840 0.015 0.000 0.840 294 L CB 1.907 43.979 42.059 0.022 0.000 1.358 294 L HN -0.081 nan 8.230 nan 0.000 0.409 295 Q N 4.418 124.229 119.800 0.018 0.000 2.289 295 Q HA 0.171 4.515 4.340 0.006 0.000 0.273 295 Q C -1.618 174.394 176.000 0.019 0.000 1.029 295 Q CA -1.168 54.644 55.803 0.014 0.000 0.896 295 Q CB 1.208 29.956 28.738 0.016 0.000 1.182 295 Q HN 0.368 nan 8.270 nan 0.000 0.385 296 P HA -0.243 nan 4.420 nan 0.000 0.216 296 P C 0.608 177.921 177.300 0.022 0.000 1.154 296 P CA 1.397 64.504 63.100 0.011 0.000 0.865 296 P CB 0.303 32.001 31.700 -0.004 0.000 0.789 297 Q N -1.320 118.491 119.800 0.019 0.000 2.135 297 Q HA -0.125 4.218 4.340 0.006 0.000 0.204 297 Q C 2.088 178.112 176.000 0.040 0.000 0.981 297 Q CA 2.220 58.038 55.803 0.025 0.000 0.856 297 Q CB -1.322 27.427 28.738 0.018 0.000 0.902 297 Q HN 0.264 nan 8.270 nan 0.000 0.425 298 T N -0.616 113.962 114.554 0.040 0.000 2.821 298 T HA -0.086 4.267 4.350 0.006 0.000 0.267 298 T C 1.833 176.579 174.700 0.077 0.000 1.046 298 T CA 1.199 63.328 62.100 0.048 0.000 1.139 298 T CB -0.241 68.651 68.868 0.039 0.000 0.871 298 T HN 0.049 nan 8.240 nan 0.000 0.454 299 V N 2.238 122.207 119.914 0.092 0.000 2.358 299 V HA -0.167 3.956 4.120 0.006 0.000 0.246 299 V C 2.371 178.622 176.094 0.262 0.000 1.047 299 V CA 1.604 64.006 62.300 0.170 0.000 1.035 299 V CB -0.627 31.287 31.823 0.151 0.000 0.658 299 V HN 0.393 nan 8.190 nan 0.000 0.452 300 D N 0.392 120.882 120.400 0.150 0.000 2.133 300 D HA -0.185 4.458 4.640 0.006 0.000 0.195 300 D C 2.098 178.511 176.300 0.188 0.000 0.997 300 D CA 1.361 55.444 54.000 0.139 0.000 0.840 300 D CB -0.303 40.531 40.800 0.057 0.000 0.947 300 D HN 0.367 nan 8.370 nan 0.000 0.452 301 L N -0.089 121.214 121.223 0.133 0.000 2.083 301 L HA -0.135 4.208 4.340 0.006 0.000 0.209 301 L C 2.573 179.501 176.870 0.096 0.000 1.083 301 L CA 0.776 55.675 54.840 0.098 0.000 0.752 301 L CB -0.372 41.723 42.059 0.060 0.000 0.899 301 L HN 0.028 nan 8.230 nan 0.000 0.433 302 M N -1.246 118.415 119.600 0.102 0.000 2.279 302 M HA -0.185 4.299 4.480 0.006 0.000 0.264 302 M C 1.495 177.684 176.300 -0.186 0.000 1.062 302 M CA 1.847 57.111 55.300 -0.060 0.000 1.099 302 M CB -0.211 32.297 32.600 -0.153 0.000 1.394 302 M HN 0.131 nan 8.290 nan 0.000 0.426 303 F N -0.678 119.283 119.950 0.019 0.000 2.727 303 F HA 0.114 4.644 4.527 0.006 0.000 0.302 303 F C 0.836 176.639 175.800 0.006 0.000 1.097 303 F CA -0.315 57.693 58.000 0.013 0.000 1.330 303 F CB 0.184 39.196 39.000 0.021 0.000 1.084 303 F HN -0.023 nan 8.300 nan 0.000 0.578 304 Q N 1.885 121.772 119.800 0.146 0.000 2.279 304 Q HA 0.227 4.570 4.340 0.006 0.000 0.256 304 Q C -2.367 173.670 176.000 0.061 0.000 0.937 304 Q CA -2.447 53.412 55.803 0.094 0.000 0.933 304 Q CB 0.509 29.293 28.738 0.076 0.000 1.189 304 Q HN -0.027 nan 8.270 nan 0.000 0.417 305 P HA -0.028 nan 4.420 nan 0.000 0.260 305 P C -0.146 177.189 177.300 0.059 0.000 1.207 305 P CA 0.378 63.508 63.100 0.049 0.000 0.780 305 P CB 0.473 32.196 31.700 0.039 0.000 0.789 306 A N 5.363 128.232 122.820 0.082 0.000 2.072 306 A HA 0.027 4.351 4.320 0.006 0.000 0.216 306 A C 0.920 178.552 177.584 0.081 0.000 1.156 306 A CA 0.663 52.748 52.037 0.080 0.000 0.701 306 A CB -0.272 18.794 19.000 0.111 0.000 0.816 306 A HN 0.397 nan 8.150 nan 0.000 0.458 307 L N 1.474 122.759 121.223 0.103 0.000 2.397 307 L HA 0.231 4.574 4.340 0.006 0.000 0.271 307 L C -0.017 176.891 176.870 0.064 0.000 1.148 307 L CA 0.094 54.993 54.840 0.098 0.000 0.825 307 L CB 0.289 42.413 42.059 0.109 0.000 1.117 307 L HN 0.360 nan 8.230 nan 0.000 0.456 308 E N 4.249 124.485 120.200 0.060 0.000 2.390 308 E HA 0.097 4.450 4.350 0.006 0.000 0.261 308 E C -1.525 175.100 176.600 0.042 0.000 1.076 308 E CA -1.152 55.275 56.400 0.044 0.000 0.905 308 E CB 0.159 29.885 29.700 0.043 0.000 0.984 308 E HN 0.356 nan 8.360 nan 0.000 0.427 309 P HA -0.256 nan 4.420 nan 0.000 0.216 309 P C 1.192 178.510 177.300 0.029 0.000 1.153 309 P CA 1.319 64.435 63.100 0.027 0.000 0.858 309 P CB 0.170 31.883 31.700 0.021 0.000 0.789 310 R N 0.138 120.657 120.500 0.032 0.000 2.073 310 R HA -0.091 4.253 4.340 0.006 0.000 0.234 310 R C 2.159 178.486 176.300 0.045 0.000 1.134 310 R CA 1.432 57.552 56.100 0.034 0.000 0.952 310 R CB -1.155 29.164 30.300 0.031 0.000 0.850 310 R HN 0.217 nan 8.270 nan 0.000 0.433 311 L N 1.055 122.312 121.223 0.056 0.000 2.046 311 L HA -0.180 4.164 4.340 0.006 0.000 0.208 311 L C 2.681 179.594 176.870 0.072 0.000 1.077 311 L CA 1.983 56.871 54.840 0.080 0.000 0.747 311 L CB -0.502 41.620 42.059 0.104 0.000 0.896 311 L HN 0.405 nan 8.230 nan 0.000 0.432 312 E N -0.217 120.012 120.200 0.049 0.000 2.150 312 E HA -0.256 4.097 4.350 0.006 0.000 0.193 312 E C 1.996 178.602 176.600 0.009 0.000 0.985 312 E CA 0.994 57.405 56.400 0.018 0.000 0.814 312 E CB -0.246 29.464 29.700 0.017 0.000 0.752 312 E HN 0.366 nan 8.360 nan 0.000 0.466 313 E N 0.912 121.126 120.200 0.023 0.000 2.077 313 E HA -0.253 4.100 4.350 0.006 0.000 0.193 313 E C 2.189 178.809 176.600 0.034 0.000 0.989 313 E CA 1.865 58.278 56.400 0.022 0.000 0.800 313 E CB 0.055 29.770 29.700 0.025 0.000 0.746 313 E HN 0.521 nan 8.360 nan 0.000 0.452 314 Q N 0.153 119.983 119.800 0.050 0.000 2.245 314 Q HA -0.055 4.288 4.340 0.006 0.000 0.201 314 Q C 2.076 178.136 176.000 0.100 0.000 0.955 314 Q CA 1.321 57.169 55.803 0.075 0.000 0.870 314 Q CB -0.557 28.229 28.738 0.079 0.000 0.945 314 Q HN 0.220 nan 8.270 nan 0.000 0.461 315 M N -0.032 119.607 119.600 0.064 0.000 2.175 315 M HA -0.116 4.368 4.480 0.006 0.000 0.264 315 M C 0.836 177.118 176.300 -0.029 0.000 1.063 315 M CA 1.511 56.810 55.300 -0.001 0.000 1.119 315 M CB -0.091 32.391 32.600 -0.197 0.000 1.377 315 M HN 0.302 nan 8.290 nan 0.000 0.415 316 N N 0.385 119.071 118.700 -0.024 0.000 2.171 316 N HA -0.148 4.596 4.740 0.006 0.000 0.184 316 N C 1.629 177.147 175.510 0.013 0.000 1.021 316 N CA 1.266 54.302 53.050 -0.024 0.000 0.854 316 N CB -0.446 38.028 38.487 -0.022 0.000 0.994 316 N HN 0.525 nan 8.380 nan 0.000 0.426 317 Q N -0.139 119.687 119.800 0.044 0.000 2.045 317 Q HA -0.230 4.114 4.340 0.006 0.000 0.206 317 Q C 1.941 177.994 176.000 0.088 0.000 0.991 317 Q CA 1.797 57.636 55.803 0.060 0.000 0.851 317 Q CB -0.291 28.491 28.738 0.073 0.000 0.911 317 Q HN 0.538 nan 8.270 nan 0.000 0.418 318 H N 0.113 119.213 119.070 0.049 0.000 2.290 318 H HA -0.097 4.463 4.556 0.006 0.000 0.298 318 H C 1.949 177.328 175.328 0.085 0.000 1.087 318 H CA 2.076 58.177 56.048 0.087 0.000 1.291 318 H CB -0.083 29.765 29.762 0.145 0.000 1.369 318 H HN 0.130 nan 8.280 nan 0.000 0.492 319 M N -0.080 119.490 119.600 -0.050 0.000 2.117 319 M HA -0.144 4.339 4.480 0.006 0.000 0.262 319 M C 1.594 177.842 176.300 -0.087 0.000 1.065 319 M CA 1.697 56.948 55.300 -0.083 0.000 1.114 319 M CB -0.038 32.550 32.600 -0.021 0.000 1.361 319 M HN 0.309 nan 8.290 nan 0.000 0.408 320 D N 0.593 120.963 120.400 -0.049 0.000 2.178 320 D HA -0.067 4.577 4.640 0.006 0.000 0.201 320 D C 1.713 177.991 176.300 -0.036 0.000 0.980 320 D CA 1.368 55.347 54.000 -0.035 0.000 0.842 320 D CB -0.091 40.699 40.800 -0.016 0.000 0.948 320 D HN 0.336 nan 8.370 nan 0.000 0.472 321 A N 0.121 122.915 122.820 -0.043 0.000 2.251 321 A HA 0.101 4.425 4.320 0.006 0.000 0.209 321 A C 0.841 178.407 177.584 -0.030 0.000 1.187 321 A CA 0.284 52.308 52.037 -0.022 0.000 0.823 321 A CB 0.054 19.060 19.000 0.009 0.000 0.846 321 A HN 0.141 nan 8.150 nan 0.000 0.486 322 S N -0.768 114.866 115.700 -0.110 0.000 2.112 322 S HA 0.399 4.872 4.470 0.006 0.000 0.151 322 S C -2.069 172.417 174.600 -0.190 0.000 1.723 322 S CA -0.906 57.216 58.200 -0.129 0.000 1.263 322 S CB 1.076 64.077 63.200 -0.331 0.000 1.194 322 S HN 0.205 nan 8.310 nan 0.000 0.419 323 P HA -0.105 nan 4.420 nan 0.000 0.233 323 P C 1.297 178.566 177.300 -0.051 0.000 1.167 323 P CA 0.841 63.908 63.100 -0.055 0.000 0.770 323 P CB -0.322 31.373 31.700 -0.008 0.000 0.837 324 H N -0.759 118.274 119.070 -0.061 0.000 2.495 324 H HA 0.110 4.669 4.556 0.006 0.000 0.287 324 H C 1.673 176.980 175.328 -0.034 0.000 1.033 324 H CA 0.518 56.540 56.048 -0.042 0.000 1.307 324 H CB -0.755 28.992 29.762 -0.023 0.000 1.401 324 H HN 0.177 nan 8.280 nan 0.000 0.555 325 I N 0.433 120.665 120.570 -0.564 0.000 2.512 325 I HA -0.103 4.071 4.170 0.006 0.000 0.247 325 I C 0.365 176.345 176.117 -0.228 0.000 1.094 325 I CA 0.457 61.498 61.300 -0.432 0.000 1.427 325 I CB -0.171 37.386 38.000 -0.739 0.000 1.149 325 I HN 0.123 nan 8.210 nan 0.000 0.438 326 N N 0.596 119.127 118.700 -0.281 0.000 2.663 326 N HA -0.246 4.498 4.740 0.006 0.000 0.263 326 N C 0.186 175.734 175.510 0.063 0.000 1.109 326 N CA 0.310 53.315 53.050 -0.076 0.000 0.701 326 N CB -1.319 37.147 38.487 -0.035 0.000 0.879 326 N HN 0.286 nan 8.380 nan 0.000 0.550 327 Y N -0.518 119.777 120.300 -0.007 0.000 2.165 327 Y HA -0.037 4.517 4.550 0.006 0.000 0.286 327 Y C 2.213 178.058 175.900 -0.092 0.000 1.155 327 Y CA 1.853 59.859 58.100 -0.157 0.000 1.164 327 Y CB -0.257 38.100 38.460 -0.172 0.000 0.978 327 Y HN 0.504 nan 8.280 nan 0.000 0.513 328 G N 0.058 108.925 108.800 0.111 0.000 2.741 328 G HA2 0.355 4.318 3.960 0.006 0.000 0.301 328 G HA3 0.355 4.318 3.960 0.006 0.000 0.301 328 G C 1.084 176.023 174.900 0.064 0.000 0.834 328 G CA 0.208 45.332 45.100 0.040 0.000 1.683 328 G HN 0.485 nan 8.290 nan 0.000 0.506 329 G N 3.459 112.345 108.800 0.144 0.000 2.844 329 G HA2 -0.149 3.815 3.960 0.006 0.000 0.211 329 G HA3 -0.149 3.815 3.960 0.006 0.000 0.211 329 G C 0.158 175.033 174.900 -0.042 0.000 1.368 329 G CA 1.096 46.210 45.100 0.023 0.000 0.815 329 G HN 0.494 nan 8.290 nan 0.000 0.649 330 P HA 0.080 nan 4.420 nan 0.000 0.241 330 P C 0.906 178.349 177.300 0.238 0.000 1.191 330 P CA 0.398 63.568 63.100 0.117 0.000 0.771 330 P CB -0.149 31.677 31.700 0.210 0.000 0.929 331 M N -0.542 119.115 119.600 0.094 0.000 2.198 331 M HA 0.384 4.868 4.480 0.006 0.000 0.315 331 M C -2.250 174.091 176.300 0.068 0.000 1.134 331 M CA -2.096 53.203 55.300 -0.002 0.000 1.171 331 M CB -1.287 31.204 32.600 -0.181 0.000 1.413 331 M HN -0.339 nan 8.290 nan 0.000 0.467 332 P HA -0.000 nan 4.420 nan 0.000 0.262 332 P C 0.599 177.907 177.300 0.013 0.000 1.182 332 P CA 0.140 63.281 63.100 0.068 0.000 0.761 332 P CB 0.335 32.071 31.700 0.060 0.000 0.795 333 M N 2.173 121.779 119.600 0.010 0.000 2.108 333 M HA -0.102 4.381 4.480 0.006 0.000 0.257 333 M C 0.540 176.830 176.300 -0.017 0.000 1.071 333 M CA 1.749 57.043 55.300 -0.011 0.000 1.093 333 M CB -0.788 31.802 32.600 -0.017 0.000 1.345 333 M HN 0.059 nan 8.290 nan 0.000 0.403 334 V N 1.931 121.839 119.914 -0.011 0.000 2.370 334 V HA 0.537 4.660 4.120 0.006 0.000 0.283 334 V C -0.166 175.918 176.094 -0.016 0.000 1.023 334 V CA -0.536 61.755 62.300 -0.014 0.000 0.857 334 V CB 2.147 33.965 31.823 -0.009 0.000 0.985 334 V HN 0.245 nan 8.190 nan 0.000 0.443 335 L N 5.394 126.600 121.223 -0.028 0.000 2.612 335 L HA 0.534 4.878 4.340 0.006 0.000 0.256 335 L C -0.881 175.963 176.870 -0.043 0.000 0.949 335 L CA -0.506 54.311 54.840 -0.040 0.000 0.867 335 L CB 2.639 44.662 42.059 -0.060 0.000 1.417 335 L HN 0.631 nan 8.230 nan 0.000 0.414 336 R N 3.301 123.776 120.500 -0.042 0.000 2.210 336 R HA 0.527 4.870 4.340 0.006 0.000 0.338 336 R C -0.856 175.414 176.300 -0.051 0.000 1.062 336 R CA -0.562 55.515 56.100 -0.039 0.000 0.902 336 R CB 0.789 31.072 30.300 -0.027 0.000 1.050 336 R HN 0.434 nan 8.270 nan 0.000 0.461 337 R N 0.802 121.267 120.500 -0.058 0.000 2.854 337 R HA 0.490 4.833 4.340 0.006 0.000 0.271 337 R C -0.456 175.809 176.300 -0.057 0.000 0.994 337 R CA -0.788 55.272 56.100 -0.067 0.000 0.945 337 R CB 1.566 31.814 30.300 -0.088 0.000 1.194 337 R HN 0.400 nan 8.270 nan 0.000 0.476 338 S N -0.218 115.457 115.700 -0.041 0.000 2.795 338 S HA 0.705 5.178 4.470 0.006 0.000 0.308 338 S C -1.512 173.109 174.600 0.035 0.000 1.098 338 S CA -0.626 57.571 58.200 -0.005 0.000 0.934 338 S CB 0.664 63.875 63.200 0.018 0.000 1.300 338 S HN 0.376 nan 8.310 nan 0.000 0.566 339 F N 0.304 120.214 119.950 -0.067 0.000 2.547 339 F HA 0.661 5.191 4.527 0.006 0.000 0.316 339 F C 0.518 176.333 175.800 0.025 0.000 1.121 339 F CA -0.230 57.760 58.000 -0.017 0.000 0.911 339 F CB 1.557 40.583 39.000 0.043 0.000 1.179 339 F HN 0.697 nan 8.300 nan 0.000 0.443 340 G N 3.992 112.692 108.800 -0.167 0.000 2.773 340 G HA2 0.423 4.387 3.960 0.006 0.000 0.186 340 G HA3 0.423 4.387 3.960 0.006 0.000 0.186 340 G C -1.019 173.902 174.900 0.036 0.000 1.411 340 G CA -0.787 44.278 45.100 -0.059 0.000 1.054 340 G HN 0.560 nan 8.290 nan 0.000 0.579 341 L N 0.883 122.093 121.223 -0.022 0.000 2.272 341 L HA 0.542 4.885 4.340 0.006 0.000 0.284 341 L C 1.039 177.889 176.870 -0.034 0.000 1.045 341 L CA 0.442 55.304 54.840 0.036 0.000 0.842 341 L CB 0.973 43.046 42.059 0.024 0.000 1.224 341 L HN 0.963 nan 8.230 nan 0.000 0.430 342 G N 1.840 110.648 108.800 0.013 0.000 2.380 342 G HA2 0.011 3.974 3.960 0.006 0.000 0.197 342 G HA3 0.011 3.974 3.960 0.006 0.000 0.197 342 G C 0.185 175.053 174.900 -0.052 0.000 1.001 342 G CA -0.267 44.845 45.100 0.020 0.000 0.668 342 G HN 1.036 nan 8.290 nan 0.000 0.483 343 G N -0.882 107.580 108.800 -0.563 0.000 2.428 343 G HA2 0.548 4.511 3.960 0.006 0.000 0.304 343 G HA3 0.548 4.511 3.960 0.006 0.000 0.304 343 G C -1.221 172.913 174.900 -1.275 0.000 1.303 343 G CA -0.398 44.249 45.100 -0.755 0.000 0.825 343 G HN 0.704 nan 8.290 nan 0.000 0.484 344 I N 0.794 121.051 120.570 -0.523 0.000 2.474 344 I HA 0.349 4.522 4.170 0.006 0.000 0.287 344 I C -0.064 175.898 176.117 -0.258 0.000 1.048 344 I CA -0.191 60.921 61.300 -0.313 0.000 1.383 344 I CB 1.109 39.078 38.000 -0.053 0.000 1.412 344 I HN 0.168 nan 8.210 nan 0.000 0.531 345 I N 5.571 126.026 120.570 -0.191 0.000 2.354 345 I HA 0.370 4.543 4.170 0.006 0.000 0.292 345 I C 0.402 176.470 176.117 -0.082 0.000 0.989 345 I CA -0.639 60.594 61.300 -0.112 0.000 1.188 345 I CB 1.675 39.634 38.000 -0.068 0.000 1.342 345 I HN 0.606 nan 8.210 nan 0.000 0.457 346 A N 7.252 130.024 122.820 -0.079 0.000 2.444 346 A HA 0.335 4.659 4.320 0.006 0.000 0.273 346 A C 0.682 178.234 177.584 -0.054 0.000 1.136 346 A CA -0.116 51.866 52.037 -0.091 0.000 0.799 346 A CB -0.016 18.902 19.000 -0.137 0.000 1.081 346 A HN 0.865 nan 8.150 nan 0.000 0.509 347 L N 2.069 123.262 121.223 -0.049 0.000 2.627 347 L HA 0.170 4.514 4.340 0.006 0.000 0.232 347 L C 0.699 177.552 176.870 -0.029 0.000 1.150 347 L CA 0.321 55.145 54.840 -0.028 0.000 0.917 347 L CB -0.668 41.378 42.059 -0.021 0.000 1.104 347 L HN 0.934 nan 8.230 nan 0.000 0.445 348 E N -2.200 117.972 120.200 -0.047 0.000 2.401 348 E HA 0.203 4.556 4.350 0.006 0.000 0.280 348 E C -1.581 174.978 176.600 -0.069 0.000 1.039 348 E CA -0.974 55.400 56.400 -0.043 0.000 0.814 348 E CB 0.939 30.617 29.700 -0.036 0.000 1.275 348 E HN -0.220 nan 8.360 nan 0.000 0.448 349 D N 1.620 121.988 120.400 -0.052 0.000 2.450 349 D HA 0.051 4.695 4.640 0.006 0.000 0.247 349 D C 0.886 177.133 176.300 -0.089 0.000 1.162 349 D CA -0.072 53.887 54.000 -0.069 0.000 0.879 349 D CB 0.885 41.671 40.800 -0.023 0.000 1.163 349 D HN 0.323 nan 8.370 nan 0.000 0.472 350 L N 1.823 122.934 121.223 -0.187 0.000 2.191 350 L HA -0.069 4.274 4.340 0.006 0.000 0.212 350 L C 0.768 177.667 176.870 0.050 0.000 1.103 350 L CA 1.545 56.264 54.840 -0.202 0.000 0.769 350 L CB -0.343 41.304 42.059 -0.686 0.000 0.908 350 L HN 0.410 nan 8.230 nan 0.000 0.438 351 D N -1.586 118.867 120.400 0.089 0.000 2.881 351 D HA 0.373 5.016 4.640 0.006 0.000 0.238 351 D C 0.632 176.991 176.300 0.098 0.000 1.368 351 D CA 0.613 54.701 54.000 0.148 0.000 0.871 351 D CB -0.156 40.811 40.800 0.279 0.000 1.516 351 D HN 0.166 nan 8.370 nan 0.000 0.544 352 G N 2.855 111.690 108.800 0.058 0.000 2.652 352 G HA2 -0.392 3.572 3.960 0.006 0.000 0.318 352 G HA3 -0.392 3.572 3.960 0.006 0.000 0.318 352 G C 0.846 175.779 174.900 0.056 0.000 1.295 352 G CA 0.875 46.004 45.100 0.049 0.000 0.999 352 G HN 0.478 nan 8.290 nan 0.000 0.548 353 E N 1.320 121.561 120.200 0.068 0.000 2.478 353 E HA 0.132 4.485 4.350 0.006 0.000 0.194 353 E C 2.111 178.782 176.600 0.120 0.000 1.045 353 E CA 0.337 56.790 56.400 0.088 0.000 0.868 353 E CB 0.042 29.790 29.700 0.081 0.000 0.885 353 E HN 0.391 nan 8.360 nan 0.000 0.505 354 N N -0.210 118.556 118.700 0.110 0.000 2.396 354 N HA -0.084 4.659 4.740 0.006 0.000 0.180 354 N C 0.007 175.573 175.510 0.094 0.000 1.028 354 N CA 0.757 53.878 53.050 0.118 0.000 0.893 354 N CB 0.181 38.737 38.487 0.115 0.000 0.967 354 N HN 0.179 nan 8.380 nan 0.000 0.440 355 W N 0.659 121.803 121.300 -0.259 0.000 3.305 355 W HA 0.383 5.047 4.660 0.006 0.000 0.398 355 W C -0.643 175.479 176.519 -0.662 0.000 1.077 355 W CA -1.162 55.766 57.345 -0.695 0.000 1.137 355 W CB 0.048 29.106 29.460 -0.671 0.000 1.501 355 W HN -0.426 nan 8.180 nan 0.000 0.612 356 R N 2.805 122.708 120.500 -0.996 0.000 2.566 356 R HA 0.063 4.407 4.340 0.006 0.000 0.273 356 R C 0.183 176.315 176.300 -0.281 0.000 0.981 356 R CA 0.009 55.737 56.100 -0.621 0.000 1.091 356 R CB 0.146 29.993 30.300 -0.755 0.000 0.924 356 R HN 0.092 nan 8.270 nan 0.000 0.411 357 R N 2.260 122.715 120.500 -0.074 0.000 2.549 357 R HA 0.146 4.490 4.340 0.006 0.000 0.267 357 R C 0.189 176.462 176.300 -0.044 0.000 1.045 357 R CA -0.867 55.215 56.100 -0.030 0.000 1.115 357 R CB 0.463 30.787 30.300 0.040 0.000 1.121 357 R HN 0.506 nan 8.270 nan 0.000 0.543 358 K N 0.266 120.647 120.400 -0.031 0.000 2.550 358 K HA -0.060 4.264 4.320 0.006 0.000 0.280 358 K C 0.574 177.179 176.600 0.008 0.000 0.987 358 K CA 1.551 57.825 56.287 -0.021 0.000 1.048 358 K CB 0.023 32.517 32.500 -0.010 0.000 0.879 358 K HN 0.777 nan 8.250 nan 0.000 0.491 359 G N 2.194 111.008 108.800 0.024 0.000 2.141 359 G HA2 -0.276 3.687 3.960 0.006 0.000 0.242 359 G HA3 -0.276 3.687 3.960 0.006 0.000 0.242 359 G C -0.174 174.829 174.900 0.172 0.000 0.982 359 G CA 0.343 45.492 45.100 0.083 0.000 0.662 359 G HN 0.843 nan 8.290 nan 0.000 0.527 360 S N -0.358 115.409 115.700 0.111 0.000 2.565 360 S HA 0.747 5.220 4.470 0.006 0.000 0.274 360 S C -0.096 174.583 174.600 0.132 0.000 1.309 360 S CA -0.752 57.552 58.200 0.173 0.000 1.043 360 S CB 2.664 65.903 63.200 0.065 0.000 0.939 360 S HN 1.079 nan 8.310 nan 0.000 0.504 361 L N 2.131 123.482 121.223 0.213 0.000 2.322 361 L HA 0.782 5.125 4.340 0.006 0.000 0.279 361 L C -0.035 176.811 176.870 -0.040 0.000 1.036 361 L CA 0.413 55.255 54.840 0.005 0.000 0.807 361 L CB 1.837 43.755 42.059 -0.234 0.000 1.226 361 L HN 1.001 nan 8.230 nan 0.000 0.433 362 T N 4.315 118.673 114.554 -0.327 0.000 3.041 362 T HA 0.619 4.972 4.350 0.006 0.000 0.321 362 T C -1.529 172.741 174.700 -0.717 0.000 1.184 362 T CA -0.250 61.432 62.100 -0.696 0.000 1.050 362 T CB 0.349 69.008 68.868 -0.349 0.000 1.159 362 T HN 0.457 nan 8.240 nan 0.000 0.469 363 F N 1.338 120.363 119.950 -1.541 0.000 2.779 363 F HA 0.733 5.264 4.527 0.006 0.000 0.316 363 F C 0.209 175.597 175.800 -0.687 0.000 1.164 363 F CA -0.077 57.494 58.000 -0.716 0.000 0.924 363 F CB 1.718 40.626 39.000 -0.153 0.000 1.348 363 F HN 0.817 nan 8.300 nan 0.000 0.467 364 G N -0.254 108.271 108.800 -0.459 0.000 3.183 364 G HA2 0.663 4.627 3.960 0.006 0.000 0.247 364 G HA3 0.663 4.627 3.960 0.006 0.000 0.247 364 G C -1.312 173.547 174.900 -0.069 0.000 1.211 364 G CA -0.493 44.503 45.100 -0.174 0.000 0.835 364 G HN 1.090 nan 8.290 nan 0.000 0.604 365 G N -2.078 106.674 108.800 -0.079 0.000 2.720 365 G HA2 0.566 4.530 3.960 0.006 0.000 0.295 365 G HA3 0.566 4.530 3.960 0.006 0.000 0.295 365 G C 0.823 175.735 174.900 0.020 0.000 1.437 365 G CA 0.528 45.602 45.100 -0.044 0.000 0.886 365 G HN 1.329 nan 8.290 nan 0.000 0.509 366 G N 0.988 109.791 108.800 0.004 0.000 2.766 366 G HA2 -0.188 3.776 3.960 0.006 0.000 0.222 366 G HA3 -0.188 3.776 3.960 0.006 0.000 0.222 366 G C -0.713 174.304 174.900 0.194 0.000 1.225 366 G CA 1.547 46.698 45.100 0.085 0.000 0.784 366 G HN 0.591 nan 8.290 nan 0.000 0.631 367 P HA 0.148 nan 4.420 nan 0.000 0.249 367 P C -0.319 177.047 177.300 0.109 0.000 1.686 367 P CA -0.240 62.917 63.100 0.096 0.000 0.873 367 P CB -0.715 31.025 31.700 0.066 0.000 1.828 368 N N -0.228 118.585 118.700 0.187 0.000 2.725 368 N HA -0.180 4.563 4.740 0.006 0.000 0.251 368 N C -0.373 175.244 175.510 0.179 0.000 1.031 368 N CA 0.727 53.834 53.050 0.095 0.000 0.720 368 N CB -1.207 37.151 38.487 -0.215 0.000 0.930 368 N HN 0.385 nan 8.380 nan 0.000 0.543 369 I N 0.478 121.135 120.570 0.144 0.000 2.365 369 I HA 0.328 4.502 4.170 0.006 0.000 0.291 369 I C 0.505 176.713 176.117 0.152 0.000 1.004 369 I CA -0.536 60.727 61.300 -0.062 0.000 1.311 369 I CB 1.814 39.565 38.000 -0.416 0.000 1.401 369 I HN -0.121 nan 8.210 nan 0.000 0.491 370 V N 8.071 128.092 119.914 0.177 0.000 2.638 370 V HA 0.637 4.760 4.120 0.006 0.000 0.306 370 V C -1.501 174.775 176.094 0.304 0.000 1.052 370 V CA -0.264 62.158 62.300 0.202 0.000 0.885 370 V CB 1.803 33.752 31.823 0.210 0.000 0.999 370 V HN 0.846 nan 8.190 nan 0.000 0.424 371 W N 5.704 127.154 121.300 0.251 0.000 2.864 371 W HA 0.865 5.529 4.660 0.005 0.000 0.343 371 W C -1.515 175.157 176.519 0.256 0.000 1.109 371 W CA -0.833 56.689 57.345 0.296 0.000 1.192 371 W CB 1.747 31.441 29.460 0.389 0.000 1.426 371 W HN 0.758 nan 8.180 nan 0.000 0.529 372 Q N 1.647 121.810 119.800 0.605 0.000 2.391 372 Q HA 0.640 4.984 4.340 0.006 0.000 0.279 372 Q C -1.918 174.391 176.000 0.515 0.000 1.028 372 Q CA -0.755 55.308 55.803 0.433 0.000 0.836 372 Q CB 2.528 31.378 28.738 0.188 0.000 1.414 372 Q HN 0.369 nan 8.270 nan 0.000 0.397 373 I N 1.925 122.798 120.570 0.505 0.000 2.466 373 I HA 0.438 4.611 4.170 0.006 0.000 0.289 373 I C -1.030 175.317 176.117 0.384 0.000 1.026 373 I CA -0.508 61.060 61.300 0.446 0.000 1.078 373 I CB 1.679 40.025 38.000 0.577 0.000 1.249 373 I HN 0.887 nan 8.210 nan 0.000 0.429 374 D N 8.481 129.015 120.400 0.223 0.000 2.434 374 D HA 0.367 5.010 4.640 0.006 0.000 0.275 374 D C -1.967 174.353 176.300 0.032 0.000 1.172 374 D CA -1.945 52.142 54.000 0.145 0.000 0.916 374 D CB 1.945 42.852 40.800 0.179 0.000 1.041 374 D HN 0.076 nan 8.370 nan 0.000 0.501 375 P HA -0.168 nan 4.420 nan 0.000 0.215 375 P C 1.317 178.573 177.300 -0.073 0.000 1.157 375 P CA 1.318 64.321 63.100 -0.161 0.000 0.874 375 P CB 0.448 31.923 31.700 -0.376 0.000 0.790 376 K N -0.495 119.882 120.400 -0.039 0.000 2.097 376 K HA -0.058 4.266 4.320 0.006 0.000 0.206 376 K C 1.925 178.546 176.600 0.035 0.000 1.049 376 K CA 1.450 57.735 56.287 -0.002 0.000 0.933 376 K CB -0.607 31.899 32.500 0.009 0.000 0.717 376 K HN -0.034 nan 8.250 nan 0.000 0.442 377 A N -0.303 122.551 122.820 0.057 0.000 2.119 377 A HA 0.180 4.504 4.320 0.006 0.000 0.216 377 A C 1.502 179.101 177.584 0.025 0.000 1.152 377 A CA 0.938 53.027 52.037 0.086 0.000 0.708 377 A CB -0.466 18.628 19.000 0.156 0.000 0.805 377 A HN 0.538 nan 8.150 nan 0.000 0.460 378 G N -1.809 106.982 108.800 -0.014 0.000 2.148 378 G HA2 -0.211 3.752 3.960 0.006 0.000 0.254 378 G HA3 -0.211 3.752 3.960 0.006 0.000 0.254 378 G C -0.006 174.810 174.900 -0.140 0.000 0.981 378 G CA 0.572 45.652 45.100 -0.033 0.000 0.670 378 G HN 0.486 nan 8.290 nan 0.000 0.528 379 L N -0.312 120.784 121.223 -0.211 0.000 2.323 379 L HA 0.836 5.180 4.340 0.006 0.000 0.265 379 L C 0.645 177.461 176.870 -0.090 0.000 1.012 379 L CA -0.805 53.848 54.840 -0.312 0.000 0.820 379 L CB 2.408 44.056 42.059 -0.685 0.000 1.334 379 L HN 0.626 nan 8.230 nan 0.000 0.427 380 C N -0.732 118.547 119.300 -0.035 0.000 2.686 380 C HA 0.901 5.364 4.460 0.006 0.000 0.318 380 C C -0.094 174.982 174.990 0.143 0.000 1.160 380 C CA -0.513 58.577 59.018 0.121 0.000 1.396 380 C CB 0.792 28.647 27.740 0.191 0.000 1.924 380 C HN 0.907 nan 8.230 nan 0.000 0.471 381 T N 0.954 115.658 114.554 0.249 0.000 2.916 381 T HA 0.810 5.164 4.350 0.006 0.000 0.292 381 T C -1.146 173.840 174.700 0.475 0.000 1.055 381 T CA -0.608 61.696 62.100 0.341 0.000 1.009 381 T CB 1.734 70.753 68.868 0.252 0.000 1.118 381 T HN 1.622 nan 8.240 nan 0.000 0.497 382 L N 1.376 122.932 121.223 0.554 0.000 2.476 382 L HA 0.807 5.150 4.340 0.006 0.000 0.269 382 L C -1.007 176.123 176.870 0.434 0.000 0.965 382 L CA -0.771 54.373 54.840 0.506 0.000 0.845 382 L CB 1.555 43.884 42.059 0.449 0.000 1.259 382 L HN 1.119 nan 8.230 nan 0.000 0.403 383 A N 4.957 128.016 122.820 0.399 0.000 2.267 383 A HA 0.657 4.981 4.320 0.006 0.000 0.315 383 A C -1.423 176.269 177.584 0.179 0.000 1.297 383 A CA -0.213 51.971 52.037 0.246 0.000 0.865 383 A CB 0.065 19.331 19.000 0.442 0.000 1.165 383 A HN 0.611 nan 8.150 nan 0.000 0.513 384 F N 2.991 122.866 119.950 -0.125 0.000 2.375 384 F HA 0.692 5.222 4.527 0.005 0.000 0.361 384 F C -0.923 174.722 175.800 -0.258 0.000 1.117 384 F CA -0.330 57.615 58.000 -0.091 0.000 1.037 384 F CB 0.832 39.782 39.000 -0.083 0.000 1.192 384 F HN 0.529 nan 8.300 nan 0.000 0.452 385 F N 2.350 122.350 119.950 0.084 0.000 2.618 385 F HA 0.480 5.009 4.527 0.004 0.000 0.332 385 F C -0.030 175.823 175.800 0.088 0.000 1.061 385 F CA -0.803 57.270 58.000 0.121 0.000 0.974 385 F CB 1.529 40.558 39.000 0.049 0.000 1.310 385 F HN 0.140 nan 8.300 nan 0.000 0.491 386 Q N 2.430 122.423 119.800 0.322 0.000 2.831 386 Q HA 0.365 4.709 4.340 0.006 0.000 0.366 386 Q C -1.605 174.482 176.000 0.145 0.000 0.899 386 Q CA -0.215 55.711 55.803 0.205 0.000 0.987 386 Q CB 1.646 30.506 28.738 0.205 0.000 1.382 386 Q HN 0.511 nan 8.270 nan 0.000 0.403 387 L N 0.267 121.557 121.223 0.112 0.000 2.476 387 L HA 0.462 4.805 4.340 0.006 0.000 0.269 387 L C -0.859 176.000 176.870 -0.019 0.000 0.965 387 L CA -0.108 54.751 54.840 0.031 0.000 0.845 387 L CB 1.739 43.791 42.059 -0.011 0.000 1.259 387 L HN -0.023 nan 8.230 nan 0.000 0.403 388 E N 5.501 125.685 120.200 -0.027 0.000 2.222 388 E HA 0.551 4.905 4.350 0.006 0.000 0.272 388 E C -2.582 173.847 176.600 -0.285 0.000 0.982 388 E CA -1.747 54.628 56.400 -0.042 0.000 0.842 388 E CB 1.637 31.409 29.700 0.120 0.000 1.144 388 E HN 0.393 nan 8.360 nan 0.000 0.397 389 P HA 0.052 nan 4.420 nan 0.000 0.278 389 P C 0.114 177.406 177.300 -0.012 0.000 1.258 389 P CA -0.635 62.440 63.100 -0.041 0.000 0.811 389 P CB 0.824 32.517 31.700 -0.012 0.000 1.063 390 W N 2.510 123.757 121.300 -0.087 0.000 2.253 390 W HA -0.114 4.550 4.660 0.006 0.000 0.348 390 W C 0.464 176.906 176.519 -0.129 0.000 1.267 390 W CA 1.047 58.326 57.345 -0.110 0.000 1.298 390 W CB -0.506 28.895 29.460 -0.099 0.000 1.181 390 W HN 0.684 nan 8.180 nan 0.000 0.585 391 N N 2.099 120.004 118.700 -1.325 0.000 2.780 391 N HA -0.245 4.499 4.740 0.006 0.000 0.248 391 N C -0.594 174.604 175.510 -0.520 0.000 1.102 391 N CA 1.340 53.804 53.050 -0.977 0.000 0.697 391 N CB -1.615 36.528 38.487 -0.574 0.000 1.028 391 N HN 0.561 nan 8.380 nan 0.000 0.554 392 D N -0.390 119.710 120.400 -0.499 0.000 2.350 392 D HA 0.132 4.775 4.640 0.006 0.000 0.249 392 D C -1.378 174.708 176.300 -0.356 0.000 1.119 392 D CA -1.419 52.361 54.000 -0.367 0.000 0.886 392 D CB 1.183 41.765 40.800 -0.363 0.000 1.195 392 D HN 0.143 nan 8.370 nan 0.000 0.437 393 P HA -0.110 nan 4.420 nan 0.000 0.216 393 P C 1.545 178.695 177.300 -0.249 0.000 1.153 393 P CA 0.637 63.596 63.100 -0.235 0.000 0.844 393 P CB 0.032 31.625 31.700 -0.177 0.000 0.787 394 V N -2.153 117.602 119.914 -0.266 0.000 2.591 394 V HA -0.160 3.963 4.120 0.006 0.000 0.249 394 V C 1.994 177.861 176.094 -0.379 0.000 1.053 394 V CA 1.673 63.807 62.300 -0.277 0.000 1.068 394 V CB -1.561 30.119 31.823 -0.238 0.000 0.689 394 V HN 0.081 nan 8.190 nan 0.000 0.462 395 C N 0.569 119.558 119.300 -0.519 0.000 2.436 395 C HA -0.057 4.406 4.460 0.006 0.000 0.277 395 C C 2.877 177.590 174.990 -0.463 0.000 1.241 395 C CA 1.771 60.301 59.018 -0.813 0.000 1.721 395 C CB -1.280 25.848 27.740 -1.020 0.000 2.043 395 C HN 0.757 nan 8.230 nan 0.000 0.472 396 R N 0.979 121.252 120.500 -0.379 0.000 2.091 396 R HA -0.181 4.162 4.340 0.006 0.000 0.238 396 R C 1.773 177.990 176.300 -0.138 0.000 1.136 396 R CA 2.412 58.363 56.100 -0.248 0.000 0.959 396 R CB -0.531 29.604 30.300 -0.276 0.000 0.856 396 R HN 0.523 nan 8.270 nan 0.000 0.437 397 D N -0.327 119.969 120.400 -0.174 0.000 2.084 397 D HA -0.120 4.523 4.640 0.006 0.000 0.196 397 D C 1.789 178.023 176.300 -0.110 0.000 0.985 397 D CA 0.927 54.843 54.000 -0.140 0.000 0.826 397 D CB -0.010 40.690 40.800 -0.167 0.000 0.978 397 D HN 0.123 nan 8.370 nan 0.000 0.456 398 L N 0.603 121.718 121.223 -0.181 0.000 2.013 398 L HA -0.155 4.189 4.340 0.006 0.000 0.212 398 L C 2.552 179.533 176.870 0.185 0.000 1.073 398 L CA 1.661 56.359 54.840 -0.238 0.000 0.753 398 L CB -1.361 40.321 42.059 -0.629 0.000 0.890 398 L HN 0.127 nan 8.230 nan 0.000 0.432 399 T N -1.438 113.292 114.554 0.292 0.000 2.746 399 T HA -0.246 4.107 4.350 0.006 0.000 0.267 399 T C 2.110 177.050 174.700 0.400 0.000 1.039 399 T CA 1.400 63.803 62.100 0.504 0.000 1.142 399 T CB -0.197 68.906 68.868 0.392 0.000 0.866 399 T HN 0.206 nan 8.240 nan 0.000 0.444 400 R N 0.672 121.293 120.500 0.202 0.000 2.091 400 R HA -0.129 4.214 4.340 0.006 0.000 0.238 400 R C 2.792 179.137 176.300 0.075 0.000 1.136 400 R CA 1.922 58.083 56.100 0.101 0.000 0.959 400 R CB -0.453 29.831 30.300 -0.026 0.000 0.856 400 R HN 0.598 nan 8.270 nan 0.000 0.437 401 T N -1.868 112.742 114.554 0.093 0.000 2.951 401 T HA -0.115 4.239 4.350 0.006 0.000 0.268 401 T C 1.593 176.451 174.700 0.264 0.000 1.073 401 T CA 0.743 62.901 62.100 0.096 0.000 1.134 401 T CB -0.332 68.575 68.868 0.065 0.000 0.884 401 T HN 0.237 nan 8.240 nan 0.000 0.479 402 F N 2.662 122.774 119.950 0.269 0.000 2.084 402 F HA 0.095 4.626 4.527 0.007 0.000 0.296 402 F C 2.168 178.091 175.800 0.204 0.000 1.111 402 F CA 1.294 59.464 58.000 0.283 0.000 1.224 402 F CB -0.601 38.623 39.000 0.373 0.000 0.991 402 F HN 0.172 nan 8.300 nan 0.000 0.471 403 E N -0.682 119.407 120.200 -0.185 0.000 2.031 403 E HA -0.250 4.103 4.350 0.006 0.000 0.193 403 E C 2.081 178.609 176.600 -0.120 0.000 0.994 403 E CA 1.757 58.016 56.400 -0.234 0.000 0.800 403 E CB -0.575 29.208 29.700 0.138 0.000 0.752 403 E HN 0.558 nan 8.360 nan 0.000 0.447 404 H N 0.382 119.254 119.070 -0.330 0.000 2.357 404 H HA -0.159 4.401 4.556 0.006 0.000 0.296 404 H C 1.990 177.260 175.328 -0.097 0.000 1.108 404 H CA 1.787 57.633 56.048 -0.336 0.000 1.273 404 H CB -0.160 29.342 29.762 -0.433 0.000 1.367 404 H HN 0.228 nan 8.280 nan 0.000 0.498 405 A N 0.482 123.334 122.820 0.053 0.000 1.873 405 A HA -0.106 4.217 4.320 0.006 0.000 0.215 405 A C 2.290 179.873 177.584 -0.001 0.000 1.186 405 A CA 1.715 53.780 52.037 0.046 0.000 0.616 405 A CB -0.575 18.477 19.000 0.086 0.000 0.823 405 A HN 0.525 nan 8.150 nan 0.000 0.442 406 I N -4.147 116.372 120.570 -0.085 0.000 2.716 406 I HA 0.005 4.178 4.170 0.006 0.000 0.259 406 I C 2.067 178.141 176.117 -0.072 0.000 1.172 406 I CA 1.029 62.227 61.300 -0.169 0.000 1.478 406 I CB -0.647 37.130 38.000 -0.372 0.000 1.104 406 I HN 0.241 nan 8.210 nan 0.000 0.439 407 Y N 1.582 121.824 120.300 -0.098 0.000 2.181 407 Y HA -0.108 4.445 4.550 0.005 0.000 0.288 407 Y C 2.767 178.710 175.900 0.072 0.000 1.146 407 Y CA 1.981 60.083 58.100 0.003 0.000 1.164 407 Y CB -0.528 37.939 38.460 0.011 0.000 0.982 407 Y HN 0.297 nan 8.280 nan 0.000 0.515 408 A N -0.172 122.758 122.820 0.183 0.000 1.858 408 A HA -0.282 4.041 4.320 0.006 0.000 0.216 408 A C 2.165 179.802 177.584 0.088 0.000 1.190 408 A CA 1.843 53.952 52.037 0.121 0.000 0.617 408 A CB -0.981 18.069 19.000 0.084 0.000 0.827 408 A HN 0.526 nan 8.150 nan 0.000 0.443 409 Q N -1.702 118.136 119.800 0.063 0.000 2.077 409 Q HA -0.272 4.071 4.340 0.006 0.000 0.206 409 Q C 2.004 178.037 176.000 0.056 0.000 0.989 409 Q CA 2.405 58.233 55.803 0.042 0.000 0.853 409 Q CB -0.384 28.362 28.738 0.014 0.000 0.907 409 Q HN 0.798 nan 8.270 nan 0.000 0.418 410 Y N 1.019 121.288 120.300 -0.053 0.000 2.163 410 Y HA -0.193 4.360 4.550 0.005 0.000 0.288 410 Y C 2.163 178.043 175.900 -0.032 0.000 1.136 410 Y CA 2.170 60.233 58.100 -0.061 0.000 1.147 410 Y CB -0.081 38.305 38.460 -0.123 0.000 0.987 410 Y HN 0.277 nan 8.280 nan 0.000 0.509 411 Q N -0.226 119.575 119.800 0.002 0.000 2.402 411 Q HA 0.120 4.463 4.340 0.006 0.000 0.206 411 Q C -0.326 175.619 176.000 -0.091 0.000 0.919 411 Q CA 0.339 56.081 55.803 -0.101 0.000 0.923 411 Q CB 0.282 29.145 28.738 0.208 0.000 1.048 411 Q HN 0.464 nan 8.270 nan 0.000 0.515 412 Q N 0.175 119.948 119.800 -0.046 0.000 2.295 412 Q HA 0.577 4.920 4.340 0.006 0.000 0.259 412 Q C -0.721 175.261 176.000 -0.031 0.000 0.966 412 Q CA -0.197 55.588 55.803 -0.030 0.000 0.763 412 Q CB 2.256 30.999 28.738 0.009 0.000 1.283 412 Q HN 0.369 nan 8.270 nan 0.000 0.445 413 G N 0.000 108.773 108.800 -0.045 0.000 5.446 413 G HA2 0.000 3.963 3.960 0.006 0.000 0.244 413 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 413 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 413 G HN 0.000 nan 8.290 nan 0.000 0.925