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 1a7l_1_C DATA FIRST_RESID 4 DATA SEQUENCE EGKLVIWING DKGYNGLAEV GKKFEKDTGI KVTVEHPDKL EEKFPQVAAT DATA SEQUENCE GDGPDIIFWA HDRFGGYAQS GLLAEITPDK AFQDKLYPFT WDAVRYNGKL DATA SEQUENCE IAYPIAVEAL SLIYNKDLLP NPPKTWEEIP ALDKELKAKG KSALMFNLQE DATA SEQUENCE PYFTWPLIAA DGGYAFKYEN GKYDIKDVGV DNAGAKAGLT FLVDLIKNKH DATA SEQUENCE MNADTDYSIA EAAFNKGETA MTINGPWAWS NIDTSKVNYG VTVLPTFKGQ DATA SEQUENCE PSKPFVGVLS AGINAASPNK ELAKEFLENY LLTDEGLEAV NKDKPLGAVA DATA SEQUENCE LKSYEEELAK DPRIAATMEN AQKGEIMPNI PQMSAFWYAV RTAVINAASG DATA SEQUENCE RQTVDEALKD GS 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.593 176.600 -0.011 0.000 1.382 4 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 4 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 5 G N 2.156 110.953 108.800 -0.005 0.000 2.304 5 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.252 5 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.252 5 G C 0.117 175.016 174.900 -0.002 0.000 1.014 5 G CA 1.258 46.355 45.100 -0.006 0.000 0.619 5 G HN 0.692 nan 8.290 nan 0.000 0.525 6 K N -0.608 119.791 120.400 -0.003 0.000 2.279 6 K HA 0.891 5.211 4.320 -0.000 0.000 0.238 6 K C -0.713 175.883 176.600 -0.007 0.000 1.084 6 K CA -1.272 55.013 56.287 -0.002 0.000 0.885 6 K CB 1.430 33.923 32.500 -0.012 0.000 1.319 6 K HN 0.231 nan 8.250 nan 0.000 0.494 7 L N 1.686 122.892 121.223 -0.028 0.000 2.376 7 L HA 0.443 4.783 4.340 -0.000 0.000 0.275 7 L C -1.228 175.604 176.870 -0.063 0.000 0.987 7 L CA -1.282 53.521 54.840 -0.062 0.000 0.828 7 L CB 2.111 44.080 42.059 -0.150 0.000 1.249 7 L HN 0.408 nan 8.230 nan 0.000 0.409 8 V N 4.718 124.607 119.914 -0.043 0.000 2.398 8 V HA 0.515 4.634 4.120 -0.000 0.000 0.286 8 V C 0.049 176.145 176.094 0.004 0.000 1.026 8 V CA -0.324 61.969 62.300 -0.012 0.000 0.868 8 V CB 2.101 33.908 31.823 -0.026 0.000 0.982 8 V HN 0.508 nan 8.190 nan 0.000 0.443 9 I N 3.368 123.995 120.570 0.094 0.000 2.509 9 I HA 0.464 4.634 4.170 -0.000 0.000 0.293 9 I C -1.209 175.135 176.117 0.378 0.000 1.020 9 I CA -0.450 60.960 61.300 0.184 0.000 1.088 9 I CB 2.300 40.395 38.000 0.159 0.000 1.267 9 I HN 0.503 nan 8.210 nan 0.000 0.430 10 W N 6.993 128.364 121.300 0.119 0.000 2.417 10 W HA 0.665 5.325 4.660 -0.000 0.000 0.315 10 W C -0.541 176.047 176.519 0.114 0.000 1.045 10 W CA -0.982 56.415 57.345 0.087 0.000 1.221 10 W CB 1.371 30.879 29.460 0.080 0.000 1.309 10 W HN 0.196 nan 8.180 nan 0.000 0.453 11 I N 3.604 124.300 120.570 0.211 0.000 2.686 11 I HA 0.289 4.458 4.170 -0.000 0.000 0.295 11 I C -0.080 176.067 176.117 0.049 0.000 1.114 11 I CA -0.877 60.483 61.300 0.100 0.000 1.038 11 I CB 1.600 39.496 38.000 -0.174 0.000 1.238 11 I HN 0.233 nan 8.210 nan 0.000 0.420 12 N N 3.621 122.377 118.700 0.093 0.000 2.395 12 N HA 0.109 4.849 4.740 -0.000 0.000 0.246 12 N C 1.142 176.547 175.510 -0.175 0.000 1.246 12 N CA 1.267 54.324 53.050 0.012 0.000 0.879 12 N CB 1.348 39.836 38.487 0.000 0.000 1.098 12 N HN 0.757 nan 8.380 nan 0.000 0.444 13 G N 1.031 109.694 108.800 -0.228 0.000 2.470 13 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 13 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 13 G C 0.645 175.418 174.900 -0.212 0.000 1.121 13 G CA 1.073 45.946 45.100 -0.379 0.000 0.766 13 G HN 0.838 nan 8.290 nan 0.000 0.553 14 D N -0.512 119.747 120.400 -0.234 0.000 2.340 14 D HA 0.091 4.731 4.640 -0.000 0.000 0.220 14 D C 0.933 177.155 176.300 -0.129 0.000 1.039 14 D CA 0.123 54.004 54.000 -0.198 0.000 0.866 14 D CB 0.249 40.767 40.800 -0.469 0.000 0.913 14 D HN 0.016 nan 8.370 nan 0.000 0.523 15 K N 0.193 120.536 120.400 -0.094 0.000 2.177 15 K HA 0.538 4.858 4.320 -0.000 0.000 0.238 15 K C 0.946 177.615 176.600 0.116 0.000 1.015 15 K CA -0.759 55.517 56.287 -0.018 0.000 0.922 15 K CB 0.452 32.909 32.500 -0.072 0.000 1.127 15 K HN 0.025 nan 8.250 nan 0.000 0.469 16 G N 1.781 110.613 108.800 0.054 0.000 3.213 16 G HA2 0.098 4.057 3.960 -0.000 0.000 0.263 16 G HA3 0.098 4.057 3.960 -0.000 0.000 0.263 16 G C 0.659 175.535 174.900 -0.040 0.000 0.829 16 G CA -0.203 44.891 45.100 -0.009 0.000 1.983 16 G HN 0.574 nan 8.290 nan 0.000 0.616 17 Y N -0.291 119.932 120.300 -0.128 0.000 2.421 17 Y HA -0.057 4.493 4.550 -0.000 0.000 0.292 17 Y C 1.839 177.694 175.900 -0.076 0.000 1.136 17 Y CA 0.684 58.705 58.100 -0.133 0.000 1.255 17 Y CB -0.613 37.740 38.460 -0.178 0.000 0.991 17 Y HN 0.350 nan 8.280 nan 0.000 0.552 18 N N 0.703 119.110 118.700 -0.489 0.000 2.207 18 N HA 0.018 4.757 4.740 -0.000 0.000 0.182 18 N C 2.157 177.590 175.510 -0.128 0.000 1.020 18 N CA 1.143 54.004 53.050 -0.316 0.000 0.858 18 N CB -0.608 37.644 38.487 -0.391 0.000 0.991 18 N HN 0.503 nan 8.380 nan 0.000 0.427 19 G N 0.832 109.568 108.800 -0.107 0.000 2.422 19 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 19 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 19 G C 1.429 176.338 174.900 0.014 0.000 1.140 19 G CA 0.306 45.389 45.100 -0.028 0.000 0.775 19 G HN 0.153 nan 8.290 nan 0.000 0.545 20 L N 1.269 122.495 121.223 0.006 0.000 2.093 20 L HA 0.197 4.536 4.340 -0.000 0.000 0.208 20 L C 2.998 179.920 176.870 0.088 0.000 1.085 20 L CA 1.987 56.858 54.840 0.052 0.000 0.755 20 L CB -0.534 41.511 42.059 -0.023 0.000 0.904 20 L HN 0.211 nan 8.230 nan 0.000 0.435 21 A N -1.267 121.580 122.820 0.045 0.000 1.969 21 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 21 A C 2.223 179.840 177.584 0.055 0.000 1.169 21 A CA 1.536 53.600 52.037 0.045 0.000 0.635 21 A CB -0.537 18.484 19.000 0.035 0.000 0.810 21 A HN 0.567 nan 8.150 nan 0.000 0.445 22 E N -0.461 119.770 120.200 0.053 0.000 2.204 22 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 22 E C 1.681 178.349 176.600 0.114 0.000 0.989 22 E CA 1.037 57.476 56.400 0.064 0.000 0.824 22 E CB -0.026 29.701 29.700 0.044 0.000 0.756 22 E HN 0.427 nan 8.360 nan 0.000 0.477 23 V N -0.103 119.907 119.914 0.160 0.000 2.871 23 V HA -0.061 4.059 4.120 -0.000 0.000 0.256 23 V C 2.139 178.427 176.094 0.324 0.000 1.082 23 V CA 1.502 63.962 62.300 0.267 0.000 1.105 23 V CB -0.046 31.959 31.823 0.304 0.000 0.713 23 V HN 0.335 nan 8.190 nan 0.000 0.473 24 G N -0.218 108.687 108.800 0.175 0.000 2.448 24 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 24 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 24 G C 1.621 176.572 174.900 0.085 0.000 1.135 24 G CA 0.399 45.510 45.100 0.019 0.000 0.784 24 G HN 0.374 nan 8.290 nan 0.000 0.543 25 K N 0.420 120.879 120.400 0.099 0.000 2.116 25 K HA 0.135 4.455 4.320 -0.000 0.000 0.203 25 K C 2.225 178.891 176.600 0.111 0.000 1.052 25 K CA 0.740 57.075 56.287 0.081 0.000 0.952 25 K CB -0.119 32.418 32.500 0.062 0.000 0.729 25 K HN 0.315 nan 8.250 nan 0.000 0.446 26 K N -0.694 119.812 120.400 0.178 0.000 2.148 26 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 26 K C 1.836 178.605 176.600 0.281 0.000 1.050 26 K CA 0.903 57.325 56.287 0.225 0.000 0.942 26 K CB -0.133 32.535 32.500 0.278 0.000 0.724 26 K HN 0.045 nan 8.250 nan 0.000 0.446 27 F N 2.030 122.011 119.950 0.051 0.000 2.128 27 F HA -0.059 4.467 4.527 -0.000 0.000 0.295 27 F C 2.165 177.873 175.800 -0.154 0.000 1.100 27 F CA 1.610 59.467 58.000 -0.238 0.000 1.260 27 F CB -0.265 38.513 39.000 -0.369 0.000 1.009 27 F HN 0.116 nan 8.300 nan 0.000 0.476 28 E N -0.019 120.156 120.200 -0.042 0.000 2.118 28 E HA -0.285 4.065 4.350 -0.000 0.000 0.195 28 E C 1.911 178.442 176.600 -0.115 0.000 0.992 28 E CA 1.282 57.616 56.400 -0.110 0.000 0.804 28 E CB -0.038 29.650 29.700 -0.019 0.000 0.741 28 E HN 0.109 nan 8.360 nan 0.000 0.458 29 K N 0.478 120.848 120.400 -0.049 0.000 2.296 29 K HA -0.061 4.258 4.320 -0.000 0.000 0.200 29 K C 1.076 177.647 176.600 -0.047 0.000 1.048 29 K CA 1.143 57.413 56.287 -0.028 0.000 0.966 29 K CB 0.215 32.727 32.500 0.020 0.000 0.754 29 K HN 0.176 nan 8.250 nan 0.000 0.466 30 D N -1.863 118.487 120.400 -0.083 0.000 2.323 30 D HA -0.024 4.616 4.640 -0.000 0.000 0.218 30 D C 1.451 177.637 176.300 -0.190 0.000 0.973 30 D CA 1.410 55.364 54.000 -0.076 0.000 0.890 30 D CB 0.196 41.029 40.800 0.054 0.000 1.011 30 D HN 0.328 nan 8.370 nan 0.000 0.499 31 T N -3.886 110.434 114.554 -0.390 0.000 2.990 31 T HA 0.369 4.719 4.350 -0.000 0.000 0.250 31 T C 1.737 176.268 174.700 -0.281 0.000 1.041 31 T CA 0.690 62.542 62.100 -0.414 0.000 1.010 31 T CB 0.871 69.273 68.868 -0.776 0.000 1.003 31 T HN 0.162 nan 8.240 nan 0.000 0.499 32 G N 1.406 110.061 108.800 -0.242 0.000 2.179 32 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.260 32 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.260 32 G C -0.126 174.694 174.900 -0.134 0.000 0.977 32 G CA 0.040 45.052 45.100 -0.146 0.000 0.641 32 G HN 0.580 nan 8.290 nan 0.000 0.533 33 I N 1.500 121.953 120.570 -0.196 0.000 2.379 33 I HA 0.300 4.469 4.170 -0.000 0.000 0.290 33 I C 0.751 176.841 176.117 -0.045 0.000 1.063 33 I CA -0.795 60.442 61.300 -0.105 0.000 1.351 33 I CB 1.227 39.182 38.000 -0.074 0.000 1.410 33 I HN -0.117 nan 8.210 nan 0.000 0.505 34 K N 5.932 126.316 120.400 -0.028 0.000 2.383 34 K HA 0.221 4.541 4.320 -0.000 0.000 0.286 34 K C -1.000 175.590 176.600 -0.018 0.000 1.051 34 K CA -0.077 56.199 56.287 -0.018 0.000 0.974 34 K CB 0.617 33.107 32.500 -0.016 0.000 0.968 34 K HN 0.301 nan 8.250 nan 0.000 0.475 35 V N 3.818 123.713 119.914 -0.031 0.000 2.350 35 V HA 0.165 4.284 4.120 -0.000 0.000 0.276 35 V C 0.428 176.487 176.094 -0.057 0.000 1.028 35 V CA -0.613 61.628 62.300 -0.097 0.000 0.860 35 V CB 1.451 33.145 31.823 -0.214 0.000 0.990 35 V HN 0.701 nan 8.190 nan 0.000 0.453 36 T N 5.501 120.034 114.554 -0.034 0.000 2.842 36 T HA 0.486 4.836 4.350 -0.000 0.000 0.308 36 T C -0.546 174.188 174.700 0.057 0.000 1.041 36 T CA -0.284 61.827 62.100 0.018 0.000 0.964 36 T CB 0.656 69.542 68.868 0.030 0.000 0.972 36 T HN 0.347 nan 8.240 nan 0.000 0.460 37 V N 6.272 126.232 119.914 0.077 0.000 2.461 37 V HA 0.452 4.571 4.120 -0.000 0.000 0.275 37 V C 0.346 176.552 176.094 0.186 0.000 1.047 37 V CA -0.331 62.047 62.300 0.130 0.000 0.955 37 V CB 1.085 32.978 31.823 0.116 0.000 0.988 37 V HN 0.845 nan 8.190 nan 0.000 0.471 38 E N 2.728 123.059 120.200 0.218 0.000 2.359 38 E HA 0.622 4.971 4.350 -0.000 0.000 0.266 38 E C -1.170 175.425 176.600 -0.008 0.000 0.920 38 E CA -0.825 55.633 56.400 0.097 0.000 0.788 38 E CB 2.193 31.942 29.700 0.081 0.000 1.279 38 E HN 1.002 nan 8.360 nan 0.000 0.438 39 H N -1.297 117.586 119.070 -0.312 0.000 2.514 39 H HA 0.309 4.864 4.556 -0.000 0.000 0.226 39 H C -2.712 172.348 175.328 -0.447 0.000 1.421 39 H CA -1.896 53.903 56.048 -0.414 0.000 1.394 39 H CB -0.319 29.099 29.762 -0.573 0.000 1.701 39 H HN 0.182 nan 8.280 nan 0.000 0.515 40 P HA 0.084 nan 4.420 nan 0.000 0.272 40 P C -0.386 176.653 177.300 -0.435 0.000 1.240 40 P CA -0.278 62.451 63.100 -0.619 0.000 0.791 40 P CB 1.376 32.541 31.700 -0.892 0.000 0.978 41 D N 0.627 120.836 120.400 -0.319 0.000 2.350 41 D HA 0.106 4.746 4.640 -0.000 0.000 0.249 41 D C 0.159 176.327 176.300 -0.221 0.000 1.119 41 D CA 0.192 54.062 54.000 -0.218 0.000 0.886 41 D CB 0.114 40.821 40.800 -0.155 0.000 1.195 41 D HN 0.250 nan 8.370 nan 0.000 0.437 42 K N 0.982 121.273 120.400 -0.182 0.000 3.096 42 K HA -0.227 4.093 4.320 -0.000 0.000 0.266 42 K C 0.886 177.340 176.600 -0.242 0.000 1.043 42 K CA 0.150 56.326 56.287 -0.185 0.000 0.758 42 K CB -1.622 30.804 32.500 -0.124 0.000 1.260 42 K HN 0.414 nan 8.250 nan 0.000 0.481 43 L N -0.533 120.506 121.223 -0.308 0.000 2.265 43 L HA -0.123 4.216 4.340 -0.000 0.000 0.215 43 L C 2.229 178.983 176.870 -0.193 0.000 1.117 43 L CA 1.862 56.532 54.840 -0.284 0.000 0.782 43 L CB -0.427 41.452 42.059 -0.300 0.000 0.914 43 L HN 0.337 nan 8.230 nan 0.000 0.441 44 E N 0.720 120.605 120.200 -0.525 0.000 2.358 44 E HA -0.171 4.178 4.350 -0.000 0.000 0.195 44 E C 1.356 177.840 176.600 -0.194 0.000 1.010 44 E CA 1.138 57.162 56.400 -0.626 0.000 0.856 44 E CB -0.184 28.624 29.700 -1.487 0.000 0.795 44 E HN 0.811 nan 8.360 nan 0.000 0.504 45 E N 0.090 120.203 120.200 -0.146 0.000 2.389 45 E HA 0.059 4.409 4.350 -0.000 0.000 0.199 45 E C 1.786 178.394 176.600 0.014 0.000 0.978 45 E CA -0.183 56.192 56.400 -0.041 0.000 0.912 45 E CB 0.386 30.050 29.700 -0.059 0.000 0.907 45 E HN 0.050 nan 8.360 nan 0.000 0.494 46 K N 0.857 121.272 120.400 0.024 0.000 1.991 46 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 46 K C 1.962 178.692 176.600 0.217 0.000 1.045 46 K CA 0.737 57.084 56.287 0.099 0.000 0.937 46 K CB -0.699 31.823 32.500 0.037 0.000 0.720 46 K HN 0.073 nan 8.250 nan 0.000 0.438 47 F N 3.928 123.999 119.950 0.202 0.000 2.063 47 F HA -0.218 4.308 4.527 -0.001 0.000 0.298 47 F C -0.889 174.777 175.800 -0.224 0.000 1.105 47 F CA 2.018 59.993 58.000 -0.042 0.000 1.215 47 F CB -1.114 37.742 39.000 -0.239 0.000 0.972 47 F HN 0.073 nan 8.300 nan 0.000 0.483 48 P HA -0.174 nan 4.420 nan 0.000 0.225 48 P C 1.131 178.324 177.300 -0.178 0.000 1.148 48 P CA 1.377 64.395 63.100 -0.137 0.000 0.779 48 P CB -0.116 31.689 31.700 0.175 0.000 0.780 49 Q N -0.248 119.472 119.800 -0.134 0.000 2.250 49 Q HA -0.006 4.334 4.340 -0.000 0.000 0.200 49 Q C 2.256 178.160 176.000 -0.159 0.000 0.941 49 Q CA 1.066 56.804 55.803 -0.109 0.000 0.872 49 Q CB -0.376 28.334 28.738 -0.047 0.000 0.965 49 Q HN 0.270 nan 8.270 nan 0.000 0.480 50 V N -2.093 117.692 119.914 -0.215 0.000 2.379 50 V HA 0.135 4.255 4.120 -0.000 0.000 0.243 50 V C 2.150 178.015 176.094 -0.381 0.000 1.035 50 V CA 1.408 63.563 62.300 -0.242 0.000 1.035 50 V CB -1.285 30.428 31.823 -0.183 0.000 0.673 50 V HN 0.118 nan 8.190 nan 0.000 0.457 51 A N 0.564 122.987 122.820 -0.663 0.000 2.172 51 A HA 0.256 4.575 4.320 -0.000 0.000 0.216 51 A C 2.292 179.630 177.584 -0.410 0.000 1.154 51 A CA 1.688 53.309 52.037 -0.692 0.000 0.701 51 A CB -0.754 17.480 19.000 -1.276 0.000 0.789 51 A HN 0.931 nan 8.150 nan 0.000 0.465 52 A N -1.257 121.368 122.820 -0.325 0.000 2.067 52 A HA 0.079 4.398 4.320 -0.000 0.000 0.217 52 A C 1.741 179.234 177.584 -0.151 0.000 1.156 52 A CA 1.644 53.562 52.037 -0.197 0.000 0.683 52 A CB -0.379 18.531 19.000 -0.151 0.000 0.808 52 A HN 0.317 nan 8.150 nan 0.000 0.455 53 T N -0.729 113.728 114.554 -0.162 0.000 3.214 53 T HA 0.415 4.765 4.350 -0.000 0.000 0.264 53 T C 1.228 175.852 174.700 -0.127 0.000 1.012 53 T CA 0.580 62.608 62.100 -0.121 0.000 0.901 53 T CB 0.118 68.924 68.868 -0.102 0.000 1.070 53 T HN 1.210 nan 8.240 nan 0.000 0.561 54 G N 1.926 110.633 108.800 -0.155 0.000 2.189 54 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.267 54 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.267 54 G C -0.027 174.774 174.900 -0.164 0.000 0.975 54 G CA 0.257 45.270 45.100 -0.145 0.000 0.644 54 G HN 0.497 nan 8.290 nan 0.000 0.537 55 D N 0.126 120.408 120.400 -0.196 0.000 2.539 55 D HA 0.606 5.245 4.640 -0.000 0.000 0.280 55 D C 1.057 177.166 176.300 -0.318 0.000 1.208 55 D CA 0.983 54.863 54.000 -0.200 0.000 1.088 55 D CB 0.830 41.541 40.800 -0.149 0.000 1.149 55 D HN 1.364 nan 8.370 nan 0.000 0.596 56 G N 0.118 108.717 108.800 -0.334 0.000 2.549 56 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.404 56 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.404 56 G C -2.884 171.671 174.900 -0.575 0.000 1.292 56 G CA -0.795 43.951 45.100 -0.590 0.000 0.935 56 G HN 0.431 nan 8.290 nan 0.000 0.512 57 P HA 0.384 nan 4.420 nan 0.000 0.285 57 P C 0.040 177.194 177.300 -0.243 0.000 1.269 57 P CA -0.371 62.385 63.100 -0.573 0.000 0.844 57 P CB 1.428 32.547 31.700 -0.969 0.000 1.094 58 D N 0.745 121.070 120.400 -0.125 0.000 2.097 58 D HA -0.023 4.617 4.640 -0.000 0.000 0.195 58 D C 0.737 177.054 176.300 0.030 0.000 0.989 58 D CA 1.453 55.432 54.000 -0.034 0.000 0.827 58 D CB 0.257 41.048 40.800 -0.014 0.000 0.966 58 D HN 0.368 nan 8.370 nan 0.000 0.456 59 I N 0.790 121.399 120.570 0.065 0.000 2.474 59 I HA 0.327 4.497 4.170 -0.000 0.000 0.294 59 I C -0.696 175.528 176.117 0.179 0.000 1.005 59 I CA -0.987 60.408 61.300 0.159 0.000 1.113 59 I CB 2.607 40.787 38.000 0.300 0.000 1.289 59 I HN -0.177 nan 8.210 nan 0.000 0.436 60 I N 5.924 126.567 120.570 0.122 0.000 2.466 60 I HA 0.485 4.655 4.170 -0.000 0.000 0.289 60 I C -1.455 174.873 176.117 0.351 0.000 1.026 60 I CA -0.099 61.267 61.300 0.111 0.000 1.078 60 I CB 1.143 38.806 38.000 -0.563 0.000 1.249 60 I HN 0.189 nan 8.210 nan 0.000 0.429 61 F N 7.461 127.574 119.950 0.273 0.000 2.421 61 F HA 0.657 5.184 4.527 -0.000 0.000 0.337 61 F C -0.387 175.719 175.800 0.510 0.000 1.105 61 F CA -0.211 57.990 58.000 0.335 0.000 1.049 61 F CB 1.253 40.386 39.000 0.221 0.000 1.139 61 F HN 0.470 nan 8.300 nan 0.000 0.479 62 W N 1.431 122.934 121.300 0.337 0.000 3.235 62 W HA 0.477 5.137 4.660 -0.001 0.000 0.318 62 W C -1.440 175.138 176.519 0.098 0.000 1.124 62 W CA -1.334 56.160 57.345 0.248 0.000 1.110 62 W CB 1.049 30.727 29.460 0.363 0.000 1.415 62 W HN 0.702 nan 8.180 nan 0.000 0.563 63 A N 3.332 125.877 122.820 -0.459 0.000 2.520 63 A HA 0.050 4.369 4.320 -0.000 0.000 0.235 63 A C 1.457 179.027 177.584 -0.024 0.000 1.065 63 A CA 1.101 52.983 52.037 -0.257 0.000 0.764 63 A CB -0.068 18.683 19.000 -0.416 0.000 1.002 63 A HN 0.849 nan 8.150 nan 0.000 0.502 64 H N 2.091 121.039 119.070 -0.202 0.000 2.426 64 H HA -0.215 4.341 4.556 -0.001 0.000 0.298 64 H C 1.169 176.531 175.328 0.057 0.000 1.107 64 H CA 1.756 57.684 56.048 -0.200 0.000 1.298 64 H CB -0.751 28.908 29.762 -0.171 0.000 1.377 64 H HN 0.820 nan 8.280 nan 0.000 0.519 65 D N 1.079 121.092 120.400 -0.646 0.000 2.271 65 D HA -0.204 4.436 4.640 -0.000 0.000 0.207 65 D C 1.851 178.124 176.300 -0.045 0.000 0.983 65 D CA 0.811 54.605 54.000 -0.343 0.000 0.878 65 D CB -0.312 40.345 40.800 -0.239 0.000 0.920 65 D HN 0.323 nan 8.370 nan 0.000 0.479 66 R N -0.830 119.733 120.500 0.105 0.000 2.189 66 R HA 0.076 4.415 4.340 -0.000 0.000 0.203 66 R C 2.129 178.208 176.300 -0.368 0.000 1.012 66 R CA 0.037 56.068 56.100 -0.116 0.000 1.015 66 R CB -0.543 29.690 30.300 -0.111 0.000 0.938 66 R HN 0.223 nan 8.270 nan 0.000 0.472 67 F N 0.651 120.445 119.950 -0.261 0.000 2.202 67 F HA -0.059 4.467 4.527 -0.001 0.000 0.301 67 F C 2.447 178.098 175.800 -0.248 0.000 1.082 67 F CA 1.305 59.218 58.000 -0.146 0.000 1.313 67 F CB -1.092 37.931 39.000 0.039 0.000 1.024 67 F HN 0.124 nan 8.300 nan 0.000 0.495 68 G N -0.335 108.377 108.800 -0.147 0.000 2.422 68 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.218 68 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.218 68 G C 2.073 176.566 174.900 -0.677 0.000 1.146 68 G CA 0.850 45.600 45.100 -0.583 0.000 0.769 68 G HN 0.515 nan 8.290 nan 0.000 0.547 69 G N -0.050 108.512 108.800 -0.397 0.000 2.404 69 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.215 69 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.215 69 G C 1.603 176.390 174.900 -0.189 0.000 1.174 69 G CA 0.885 45.808 45.100 -0.295 0.000 0.780 69 G HN 0.365 nan 8.290 nan 0.000 0.537 70 Y N 1.465 121.668 120.300 -0.161 0.000 2.224 70 Y HA 0.031 4.580 4.550 -0.000 0.000 0.289 70 Y C 3.113 178.945 175.900 -0.113 0.000 1.146 70 Y CA 0.117 58.150 58.100 -0.112 0.000 1.182 70 Y CB -1.030 37.330 38.460 -0.166 0.000 0.983 70 Y HN 0.267 nan 8.280 nan 0.000 0.524 71 A N -0.105 122.681 122.820 -0.058 0.000 1.908 71 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 71 A C 2.290 179.853 177.584 -0.035 0.000 1.181 71 A CA 1.965 53.950 52.037 -0.085 0.000 0.627 71 A CB -0.901 17.912 19.000 -0.312 0.000 0.818 71 A HN 0.531 nan 8.150 nan 0.000 0.445 72 Q N -0.205 119.522 119.800 -0.121 0.000 2.050 72 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 72 Q C 1.803 177.828 176.000 0.042 0.000 0.980 72 Q CA 1.892 57.711 55.803 0.026 0.000 0.840 72 Q CB -0.179 28.566 28.738 0.011 0.000 0.898 72 Q HN 0.543 nan 8.270 nan 0.000 0.424 73 S N -0.480 115.239 115.700 0.031 0.000 2.603 73 S HA 0.109 4.578 4.470 -0.000 0.000 0.229 73 S C 0.876 175.492 174.600 0.027 0.000 0.972 73 S CA 0.568 58.788 58.200 0.033 0.000 0.935 73 S CB -0.015 63.212 63.200 0.044 0.000 0.769 73 S HN 0.725 nan 8.310 nan 0.000 0.536 74 G N 1.442 110.268 108.800 0.043 0.000 2.273 74 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.280 74 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.280 74 G C 0.435 175.347 174.900 0.021 0.000 1.047 74 G CA 0.391 45.514 45.100 0.038 0.000 0.869 74 G HN 0.549 nan 8.290 nan 0.000 0.502 75 L N -1.511 119.734 121.223 0.038 0.000 2.529 75 L HA 0.389 4.729 4.340 -0.000 0.000 0.223 75 L C 1.272 178.187 176.870 0.075 0.000 1.113 75 L CA 0.254 55.099 54.840 0.009 0.000 0.861 75 L CB 0.062 42.119 42.059 -0.003 0.000 1.012 75 L HN 0.227 nan 8.230 nan 0.000 0.461 76 L N 0.185 121.461 121.223 0.089 0.000 2.329 76 L HA 0.614 4.954 4.340 -0.000 0.000 0.279 76 L C 0.114 177.035 176.870 0.085 0.000 1.014 76 L CA -0.587 54.310 54.840 0.094 0.000 0.814 76 L CB 1.864 43.988 42.059 0.109 0.000 1.257 76 L HN -0.108 nan 8.230 nan 0.000 0.424 77 A N 2.207 125.075 122.820 0.081 0.000 2.328 77 A HA 0.260 4.579 4.320 -0.000 0.000 0.284 77 A C -0.003 177.624 177.584 0.072 0.000 1.160 77 A CA -0.369 51.710 52.037 0.069 0.000 0.818 77 A CB 0.410 19.448 19.000 0.064 0.000 1.087 77 A HN 0.788 nan 8.150 nan 0.000 0.504 78 E N 2.521 122.756 120.200 0.059 0.000 2.415 78 E HA 0.135 4.485 4.350 -0.000 0.000 0.263 78 E C -0.431 176.179 176.600 0.016 0.000 0.995 78 E CA -0.298 56.128 56.400 0.044 0.000 0.915 78 E CB 0.274 29.996 29.700 0.037 0.000 0.951 78 E HN 0.464 nan 8.360 nan 0.000 0.449 79 I N 4.320 124.874 120.570 -0.027 0.000 2.428 79 I HA 0.073 4.243 4.170 -0.000 0.000 0.289 79 I C 0.653 176.717 176.117 -0.090 0.000 1.019 79 I CA -0.098 61.141 61.300 -0.101 0.000 1.351 79 I CB 0.833 38.651 38.000 -0.303 0.000 1.412 79 I HN 0.593 nan 8.210 nan 0.000 0.513 80 T N 2.678 117.207 114.554 -0.043 0.000 3.504 80 T HA 0.456 4.805 4.350 -0.000 0.000 0.286 80 T C -2.406 172.297 174.700 0.005 0.000 1.530 80 T CA -1.430 60.649 62.100 -0.034 0.000 1.652 80 T CB 0.156 69.019 68.868 -0.008 0.000 0.895 80 T HN 0.243 nan 8.240 nan 0.000 0.674 81 P HA 0.258 nan 4.420 nan 0.000 0.275 81 P C 0.010 177.355 177.300 0.075 0.000 1.228 81 P CA -0.374 62.814 63.100 0.146 0.000 0.786 81 P CB 0.661 32.578 31.700 0.361 0.000 0.927 82 D N 1.971 122.440 120.400 0.116 0.000 2.382 82 D HA -0.028 4.612 4.640 -0.000 0.000 0.240 82 D C 0.874 177.221 176.300 0.078 0.000 1.146 82 D CA -0.396 53.649 54.000 0.075 0.000 0.897 82 D CB 1.312 42.159 40.800 0.078 0.000 1.197 82 D HN 0.367 nan 8.370 nan 0.000 0.432 83 K N 0.832 121.245 120.400 0.022 0.000 2.160 83 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 83 K C 1.839 178.460 176.600 0.036 0.000 1.047 83 K CA 1.323 57.609 56.287 -0.003 0.000 0.930 83 K CB -0.248 32.244 32.500 -0.013 0.000 0.720 83 K HN 0.546 nan 8.250 nan 0.000 0.450 84 A N 0.486 123.351 122.820 0.076 0.000 1.930 84 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 84 A C 1.882 179.558 177.584 0.153 0.000 1.175 84 A CA 1.092 53.184 52.037 0.093 0.000 0.627 84 A CB -0.598 18.457 19.000 0.092 0.000 0.815 84 A HN 0.503 nan 8.150 nan 0.000 0.443 85 F N 0.532 120.516 119.950 0.056 0.000 2.234 85 F HA -0.043 4.484 4.527 -0.001 0.000 0.296 85 F C 2.299 178.212 175.800 0.188 0.000 1.089 85 F CA 1.626 59.693 58.000 0.111 0.000 1.343 85 F CB -0.368 38.715 39.000 0.137 0.000 1.040 85 F HN 0.278 nan 8.300 nan 0.000 0.498 86 Q N -0.224 119.599 119.800 0.038 0.000 2.291 86 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 86 Q C 1.128 177.178 176.000 0.084 0.000 0.976 86 Q CA 1.581 57.388 55.803 0.006 0.000 0.875 86 Q CB -0.255 28.314 28.738 -0.282 0.000 0.927 86 Q HN 0.413 nan 8.270 nan 0.000 0.450 87 D N 0.031 120.433 120.400 0.003 0.000 2.347 87 D HA -0.043 4.597 4.640 -0.000 0.000 0.215 87 D C 1.031 177.292 176.300 -0.065 0.000 0.976 87 D CA 0.706 54.700 54.000 -0.012 0.000 0.884 87 D CB 0.200 40.995 40.800 -0.008 0.000 0.915 87 D HN 0.111 nan 8.370 nan 0.000 0.526 88 K N -0.433 119.897 120.400 -0.117 0.000 2.365 88 K HA 0.121 4.441 4.320 -0.000 0.000 0.197 88 K C 0.386 176.855 176.600 -0.218 0.000 1.042 88 K CA 0.465 56.654 56.287 -0.165 0.000 0.987 88 K CB 0.561 32.945 32.500 -0.194 0.000 0.779 88 K HN 0.129 nan 8.250 nan 0.000 0.484 89 L N 0.192 121.289 121.223 -0.211 0.000 2.330 89 L HA 0.341 4.681 4.340 -0.000 0.000 0.271 89 L C -0.275 176.468 176.870 -0.212 0.000 1.013 89 L CA -1.344 53.332 54.840 -0.274 0.000 0.816 89 L CB 0.660 42.411 42.059 -0.512 0.000 1.287 89 L HN -0.095 nan 8.230 nan 0.000 0.435 90 Y N 1.874 122.031 120.300 -0.239 0.000 2.526 90 Y HA 0.011 4.561 4.550 -0.001 0.000 0.330 90 Y C -1.371 174.428 175.900 -0.169 0.000 1.156 90 Y CA -0.720 57.283 58.100 -0.161 0.000 1.419 90 Y CB 0.337 38.676 38.460 -0.203 0.000 1.250 90 Y HN 0.434 nan 8.280 nan 0.000 0.540 91 P HA -0.299 nan 4.420 nan 0.000 0.215 91 P C 1.480 178.894 177.300 0.190 0.000 1.163 91 P CA 1.992 65.234 63.100 0.236 0.000 0.894 91 P CB -0.173 31.670 31.700 0.239 0.000 0.791 92 F N -0.189 119.835 119.950 0.123 0.000 2.408 92 F HA -0.127 4.400 4.527 -0.001 0.000 0.300 92 F C 1.720 177.517 175.800 -0.004 0.000 1.090 92 F CA 1.568 59.601 58.000 0.055 0.000 1.427 92 F CB -2.087 36.923 39.000 0.017 0.000 1.070 92 F HN -0.072 nan 8.300 nan 0.000 0.549 93 T N -3.721 110.348 114.554 -0.808 0.000 2.942 93 T HA -0.142 4.208 4.350 -0.000 0.000 0.265 93 T C 1.635 176.087 174.700 -0.412 0.000 1.062 93 T CA 0.883 62.530 62.100 -0.755 0.000 1.139 93 T CB -1.144 67.215 68.868 -0.849 0.000 0.883 93 T HN 0.582 nan 8.240 nan 0.000 0.468 94 W N 1.978 123.166 121.300 -0.186 0.000 2.388 94 W HA 0.065 4.725 4.660 -0.000 0.000 0.294 94 W C 1.893 178.376 176.519 -0.060 0.000 1.212 94 W CA 0.514 57.795 57.345 -0.107 0.000 1.271 94 W CB -0.108 29.306 29.460 -0.076 0.000 1.126 94 W HN 0.310 nan 8.180 nan 0.000 0.535 95 D N -0.071 120.451 120.400 0.203 0.000 2.178 95 D HA -0.183 4.456 4.640 -0.000 0.000 0.201 95 D C 2.211 178.581 176.300 0.116 0.000 0.980 95 D CA 1.691 55.786 54.000 0.157 0.000 0.842 95 D CB -0.437 40.458 40.800 0.158 0.000 0.948 95 D HN 0.085 nan 8.370 nan 0.000 0.472 96 A N 0.336 123.172 122.820 0.025 0.000 1.972 96 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 96 A C 1.896 179.514 177.584 0.058 0.000 1.169 96 A CA 1.398 53.408 52.037 -0.045 0.000 0.635 96 A CB -0.414 18.388 19.000 -0.331 0.000 0.810 96 A HN 0.263 nan 8.150 nan 0.000 0.446 97 V N -3.027 116.923 119.914 0.059 0.000 3.099 97 V HA 0.412 4.532 4.120 -0.000 0.000 0.356 97 V C 0.338 176.545 176.094 0.189 0.000 1.364 97 V CA -0.366 61.995 62.300 0.102 0.000 1.229 97 V CB -0.829 31.013 31.823 0.030 0.000 1.227 97 V HN 0.387 nan 8.190 nan 0.000 0.493 98 R N 0.978 121.596 120.500 0.197 0.000 2.246 98 R HA 0.444 4.784 4.340 -0.000 0.000 0.332 98 R C -1.782 174.656 176.300 0.230 0.000 0.974 98 R CA -0.724 55.487 56.100 0.186 0.000 0.837 98 R CB 1.169 31.553 30.300 0.140 0.000 1.145 98 R HN 0.528 nan 8.270 nan 0.000 0.467 99 Y N 5.565 125.926 120.300 0.102 0.000 2.328 99 Y HA 0.178 4.728 4.550 -0.000 0.000 0.333 99 Y C 0.113 176.058 175.900 0.075 0.000 0.958 99 Y CA -0.761 57.398 58.100 0.098 0.000 1.167 99 Y CB 0.848 39.374 38.460 0.111 0.000 1.151 99 Y HN 0.841 nan 8.280 nan 0.000 0.470 100 N N 4.273 122.689 118.700 -0.474 0.000 2.754 100 N HA -0.234 4.506 4.740 -0.000 0.000 0.248 100 N C 0.815 176.252 175.510 -0.120 0.000 1.093 100 N CA 1.359 54.194 53.050 -0.358 0.000 0.699 100 N CB -1.040 37.189 38.487 -0.431 0.000 1.016 100 N HN 1.421 nan 8.380 nan 0.000 0.552 101 G N -0.569 108.196 108.800 -0.058 0.000 2.284 101 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.247 101 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.247 101 G C -0.151 174.750 174.900 0.001 0.000 1.012 101 G CA 0.978 46.066 45.100 -0.020 0.000 0.618 101 G HN 0.724 nan 8.290 nan 0.000 0.521 102 K N 1.174 121.589 120.400 0.025 0.000 2.164 102 K HA 0.726 5.046 4.320 -0.000 0.000 0.258 102 K C 0.081 176.725 176.600 0.073 0.000 0.951 102 K CA -1.066 55.244 56.287 0.038 0.000 0.844 102 K CB 2.254 34.782 32.500 0.047 0.000 1.099 102 K HN 0.260 nan 8.250 nan 0.000 0.435 103 L N 3.430 124.670 121.223 0.028 0.000 2.426 103 L HA 0.171 4.511 4.340 -0.000 0.000 0.271 103 L C 1.190 178.106 176.870 0.078 0.000 1.169 103 L CA -0.121 54.748 54.840 0.048 0.000 0.836 103 L CB 0.262 42.284 42.059 -0.062 0.000 1.112 103 L HN 0.773 nan 8.230 nan 0.000 0.465 104 I N -0.542 120.108 120.570 0.133 0.000 4.310 104 I HA 0.605 4.775 4.170 -0.000 0.000 0.328 104 I C 0.122 176.355 176.117 0.193 0.000 1.406 104 I CA -0.261 61.137 61.300 0.164 0.000 1.174 104 I CB 0.692 38.831 38.000 0.231 0.000 1.279 104 I HN 0.475 nan 8.210 nan 0.000 0.471 105 A N 0.279 123.165 122.820 0.110 0.000 2.601 105 A HA 0.717 5.037 4.320 -0.000 0.000 0.291 105 A C -2.217 175.354 177.584 -0.022 0.000 1.075 105 A CA -0.384 51.691 52.037 0.063 0.000 0.671 105 A CB 0.789 19.777 19.000 -0.020 0.000 1.277 105 A HN 0.156 nan 8.150 nan 0.000 0.417 106 Y N 0.734 121.036 120.300 0.004 0.000 2.353 106 Y HA 0.462 5.012 4.550 -0.000 0.000 0.340 106 Y C -2.281 173.429 175.900 -0.317 0.000 0.972 106 Y CA -1.897 56.161 58.100 -0.070 0.000 1.157 106 Y CB 1.314 39.778 38.460 0.007 0.000 1.157 106 Y HN 0.385 nan 8.280 nan 0.000 0.495 107 P HA 0.043 nan 4.420 nan 0.000 0.269 107 P C -0.015 177.102 177.300 -0.306 0.000 1.209 107 P CA 0.363 63.198 63.100 -0.441 0.000 0.776 107 P CB 1.024 32.294 31.700 -0.716 0.000 0.876 108 I N 0.645 121.078 120.570 -0.227 0.000 3.650 108 I HA 0.411 4.581 4.170 -0.000 0.000 0.261 108 I C 0.761 176.832 176.117 -0.078 0.000 1.154 108 I CA 0.355 61.585 61.300 -0.116 0.000 1.418 108 I CB -0.988 36.988 38.000 -0.040 0.000 1.539 108 I HN 0.278 nan 8.210 nan 0.000 0.449 109 A N 0.657 123.431 122.820 -0.077 0.000 2.606 109 A HA 0.688 5.008 4.320 -0.000 0.000 0.293 109 A C -1.348 176.209 177.584 -0.044 0.000 1.082 109 A CA -0.369 51.645 52.037 -0.038 0.000 0.685 109 A CB 1.632 20.645 19.000 0.022 0.000 1.284 109 A HN -0.147 nan 8.150 nan 0.000 0.408 110 V N 1.714 121.624 119.914 -0.008 0.000 2.394 110 V HA 0.393 4.513 4.120 -0.000 0.000 0.282 110 V C -0.147 175.995 176.094 0.079 0.000 1.031 110 V CA -0.215 62.107 62.300 0.036 0.000 0.881 110 V CB 1.010 32.889 31.823 0.093 0.000 0.982 110 V HN 0.878 nan 8.190 nan 0.000 0.451 111 E N 3.314 123.586 120.200 0.119 0.000 2.195 111 E HA 0.828 5.178 4.350 -0.000 0.000 0.271 111 E C -0.507 176.219 176.600 0.209 0.000 0.923 111 E CA -0.706 55.804 56.400 0.184 0.000 0.790 111 E CB 2.310 32.188 29.700 0.298 0.000 1.155 111 E HN 0.797 nan 8.360 nan 0.000 0.402 112 A N 2.953 125.872 122.820 0.166 0.000 2.517 112 A HA 0.436 4.756 4.320 -0.000 0.000 0.297 112 A C -0.935 176.700 177.584 0.085 0.000 1.050 112 A CA -0.721 51.403 52.037 0.145 0.000 0.694 112 A CB 0.837 19.904 19.000 0.112 0.000 1.277 112 A HN 0.565 nan 8.150 nan 0.000 0.400 113 L N 1.444 122.706 121.223 0.064 0.000 2.452 113 L HA 0.484 4.824 4.340 -0.000 0.000 0.267 113 L C 0.599 177.491 176.870 0.036 0.000 1.188 113 L CA 0.196 55.052 54.840 0.027 0.000 0.821 113 L CB 1.261 43.317 42.059 -0.006 0.000 1.102 113 L HN 0.768 nan 8.230 nan 0.000 0.470 114 S N 1.583 117.305 115.700 0.037 0.000 2.638 114 S HA 0.468 4.938 4.470 -0.000 0.000 0.274 114 S C -1.090 173.516 174.600 0.010 0.000 1.157 114 S CA -0.654 57.572 58.200 0.045 0.000 0.826 114 S CB 1.965 65.227 63.200 0.102 0.000 1.139 114 S HN 0.429 nan 8.310 nan 0.000 0.474 115 L N 2.898 124.118 121.223 -0.005 0.000 2.260 115 L HA 0.547 4.886 4.340 -0.000 0.000 0.289 115 L C -1.479 175.420 176.870 0.049 0.000 1.057 115 L CA -0.299 54.515 54.840 -0.043 0.000 0.811 115 L CB -0.056 41.946 42.059 -0.095 0.000 1.184 115 L HN 0.617 nan 8.230 nan 0.000 0.429 116 I N 6.425 126.978 120.570 -0.029 0.000 2.321 116 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 116 I C -0.772 175.354 176.117 0.014 0.000 0.998 116 I CA -0.680 60.606 61.300 -0.023 0.000 1.227 116 I CB 1.204 39.049 38.000 -0.258 0.000 1.368 116 I HN 0.480 nan 8.210 nan 0.000 0.466 117 Y N 4.393 124.748 120.300 0.091 0.000 2.545 117 Y HA 0.498 5.047 4.550 -0.000 0.000 0.348 117 Y C -0.572 175.554 175.900 0.377 0.000 1.002 117 Y CA -1.703 56.529 58.100 0.220 0.000 1.039 117 Y CB 0.789 39.296 38.460 0.078 0.000 1.271 117 Y HN 0.437 nan 8.280 nan 0.000 0.467 118 N N 3.025 121.955 118.700 0.384 0.000 2.439 118 N HA 0.092 4.832 4.740 -0.000 0.000 0.243 118 N C 0.341 175.900 175.510 0.081 0.000 1.088 118 N CA 0.060 53.182 53.050 0.120 0.000 0.940 118 N CB 0.753 39.250 38.487 0.017 0.000 1.180 118 N HN 0.880 nan 8.380 nan 0.000 0.505 119 K N 1.857 122.222 120.400 -0.058 0.000 2.218 119 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 119 K C 0.491 177.114 176.600 0.039 0.000 1.046 119 K CA 1.212 57.499 56.287 0.000 0.000 0.933 119 K CB 0.305 32.751 32.500 -0.090 0.000 0.728 119 K HN 0.580 nan 8.250 nan 0.000 0.454 120 D N 0.762 121.167 120.400 0.009 0.000 2.123 120 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 120 D C 1.997 178.310 176.300 0.023 0.000 0.976 120 D CA 1.015 55.018 54.000 0.005 0.000 0.831 120 D CB -0.005 40.784 40.800 -0.018 0.000 0.974 120 D HN 0.176 nan 8.370 nan 0.000 0.469 121 L N -0.352 120.892 121.223 0.035 0.000 2.209 121 L HA 0.043 4.383 4.340 -0.000 0.000 0.207 121 L C 0.592 177.503 176.870 0.068 0.000 1.094 121 L CA 0.274 55.140 54.840 0.044 0.000 0.790 121 L CB 0.381 42.466 42.059 0.044 0.000 0.932 121 L HN -0.041 nan 8.230 nan 0.000 0.447 122 L N 0.776 122.069 121.223 0.117 0.000 2.481 122 L HA 0.346 4.686 4.340 -0.000 0.000 0.255 122 L C -1.818 175.166 176.870 0.191 0.000 1.192 122 L CA -1.500 53.419 54.840 0.131 0.000 0.924 122 L CB 1.064 43.215 42.059 0.153 0.000 1.179 122 L HN -0.261 nan 8.230 nan 0.000 0.491 123 P HA -0.083 nan 4.420 nan 0.000 0.222 123 P C -0.435 176.933 177.300 0.114 0.000 1.147 123 P CA 0.923 64.096 63.100 0.122 0.000 0.790 123 P CB 0.304 32.037 31.700 0.056 0.000 0.780 124 N N 0.424 119.135 118.700 0.017 0.000 2.480 124 N HA 0.232 4.972 4.740 -0.000 0.000 0.289 124 N C -2.755 172.621 175.510 -0.224 0.000 1.073 124 N CA -1.407 51.588 53.050 -0.091 0.000 0.885 124 N CB 2.282 40.732 38.487 -0.063 0.000 1.421 124 N HN 0.075 nan 8.380 nan 0.000 0.503 125 P HA 0.228 nan 4.420 nan 0.000 0.268 125 P C -2.623 174.482 177.300 -0.326 0.000 1.205 125 P CA -0.827 61.921 63.100 -0.586 0.000 0.771 125 P CB -0.070 31.036 31.700 -0.990 0.000 0.858 126 P HA 0.030 nan 4.420 nan 0.000 0.264 126 P C 1.021 178.201 177.300 -0.201 0.000 1.193 126 P CA 0.231 63.213 63.100 -0.197 0.000 0.763 126 P CB 0.294 31.872 31.700 -0.204 0.000 0.810 127 K N 0.672 120.987 120.400 -0.143 0.000 2.228 127 K HA 0.030 4.349 4.320 -0.000 0.000 0.202 127 K C 1.020 177.560 176.600 -0.100 0.000 1.051 127 K CA 1.168 57.385 56.287 -0.116 0.000 0.960 127 K CB -0.316 32.135 32.500 -0.081 0.000 0.743 127 K HN 0.597 nan 8.250 nan 0.000 0.458 128 T N -4.318 110.181 114.554 -0.090 0.000 2.916 128 T HA 0.312 4.662 4.350 -0.000 0.000 0.292 128 T C 0.405 175.077 174.700 -0.045 0.000 1.064 128 T CA -0.914 61.166 62.100 -0.035 0.000 1.011 128 T CB 1.100 69.975 68.868 0.011 0.000 1.152 128 T HN 0.132 nan 8.240 nan 0.000 0.510 129 W N 0.483 121.776 121.300 -0.012 0.000 2.453 129 W HA 0.135 4.795 4.660 -0.000 0.000 0.289 129 W C 2.237 178.874 176.519 0.196 0.000 1.215 129 W CA 0.742 58.105 57.345 0.030 0.000 1.297 129 W CB -0.146 29.218 29.460 -0.160 0.000 1.113 129 W HN 0.829 nan 8.180 nan 0.000 0.551 130 E N 0.290 120.695 120.200 0.342 0.000 2.160 130 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 130 E C 1.724 178.486 176.600 0.271 0.000 0.991 130 E CA 1.785 58.420 56.400 0.391 0.000 0.810 130 E CB -0.433 29.382 29.700 0.192 0.000 0.742 130 E HN 0.517 nan 8.360 nan 0.000 0.466 131 E N 0.148 120.434 120.200 0.145 0.000 2.502 131 E HA -0.017 4.333 4.350 -0.000 0.000 0.194 131 E C 1.615 178.232 176.600 0.029 0.000 1.062 131 E CA 0.153 56.590 56.400 0.063 0.000 0.867 131 E CB -0.098 29.608 29.700 0.011 0.000 0.888 131 E HN 0.271 nan 8.360 nan 0.000 0.510 132 I N 1.483 122.089 120.570 0.060 0.000 2.202 132 I HA -0.123 4.047 4.170 -0.000 0.000 0.242 132 I C -0.534 175.513 176.117 -0.117 0.000 1.091 132 I CA 0.721 62.011 61.300 -0.017 0.000 1.368 132 I CB -0.936 37.073 38.000 0.016 0.000 1.058 132 I HN 0.099 nan 8.210 nan 0.000 0.410 133 P HA -0.174 nan 4.420 nan 0.000 0.215 133 P C 1.457 178.613 177.300 -0.239 0.000 1.153 133 P CA 1.761 64.544 63.100 -0.528 0.000 0.853 133 P CB 0.001 31.512 31.700 -0.316 0.000 0.788 134 A N -0.861 121.917 122.820 -0.070 0.000 1.969 134 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 134 A C 2.071 179.651 177.584 -0.007 0.000 1.169 134 A CA 1.283 53.316 52.037 -0.006 0.000 0.635 134 A CB -1.540 17.468 19.000 0.013 0.000 0.810 134 A HN 0.168 nan 8.150 nan 0.000 0.445 135 L N 0.112 121.318 121.223 -0.029 0.000 2.179 135 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 135 L C 1.878 178.746 176.870 -0.003 0.000 1.096 135 L CA 2.332 57.161 54.840 -0.017 0.000 0.779 135 L CB -0.493 41.547 42.059 -0.031 0.000 0.922 135 L HN 0.529 nan 8.230 nan 0.000 0.443 136 D N -0.354 120.032 120.400 -0.023 0.000 2.084 136 D HA -0.235 4.404 4.640 -0.000 0.000 0.196 136 D C 1.877 178.235 176.300 0.096 0.000 0.985 136 D CA 1.178 55.202 54.000 0.039 0.000 0.826 136 D CB 0.174 40.997 40.800 0.039 0.000 0.978 136 D HN 0.364 nan 8.370 nan 0.000 0.456 137 K N 0.418 120.892 120.400 0.123 0.000 2.211 137 K HA -0.165 4.154 4.320 -0.000 0.000 0.204 137 K C 2.157 178.797 176.600 0.066 0.000 1.047 137 K CA 0.882 57.240 56.287 0.118 0.000 0.935 137 K CB -0.025 32.554 32.500 0.130 0.000 0.728 137 K HN 0.287 nan 8.250 nan 0.000 0.452 138 E N 0.761 120.990 120.200 0.048 0.000 2.072 138 E HA -0.134 4.215 4.350 -0.000 0.000 0.190 138 E C 1.865 178.484 176.600 0.032 0.000 0.982 138 E CA 0.654 57.074 56.400 0.033 0.000 0.803 138 E CB 0.144 29.858 29.700 0.023 0.000 0.755 138 E HN 0.221 nan 8.360 nan 0.000 0.453 139 L N 0.543 121.789 121.223 0.038 0.000 2.131 139 L HA -0.092 4.248 4.340 -0.000 0.000 0.206 139 L C 2.515 179.408 176.870 0.039 0.000 1.087 139 L CA 0.547 55.409 54.840 0.037 0.000 0.767 139 L CB -0.224 41.860 42.059 0.042 0.000 0.917 139 L HN -0.026 nan 8.230 nan 0.000 0.441 140 K N 0.500 120.930 120.400 0.049 0.000 2.160 140 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 140 K C 2.123 178.741 176.600 0.030 0.000 1.047 140 K CA 1.529 57.842 56.287 0.044 0.000 0.930 140 K CB -0.444 32.089 32.500 0.055 0.000 0.720 140 K HN 0.306 nan 8.250 nan 0.000 0.450 141 A N 1.529 124.366 122.820 0.029 0.000 1.972 141 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 141 A C 1.830 179.424 177.584 0.017 0.000 1.169 141 A CA 1.508 53.557 52.037 0.021 0.000 0.635 141 A CB -0.240 18.773 19.000 0.020 0.000 0.810 141 A HN 0.317 nan 8.150 nan 0.000 0.446 142 K N -1.338 119.073 120.400 0.018 0.000 2.487 142 K HA 0.248 4.567 4.320 -0.000 0.000 0.192 142 K C 0.912 177.520 176.600 0.014 0.000 1.027 142 K CA 0.452 56.748 56.287 0.015 0.000 1.054 142 K CB -0.029 32.481 32.500 0.015 0.000 0.824 142 K HN 0.659 nan 8.250 nan 0.000 0.510 143 G N 1.609 110.419 108.800 0.017 0.000 2.149 143 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.235 143 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.235 143 G C -0.283 174.628 174.900 0.019 0.000 1.018 143 G CA 0.140 45.249 45.100 0.015 0.000 0.728 143 G HN 0.171 nan 8.290 nan 0.000 0.508 144 K N -0.401 120.014 120.400 0.026 0.000 2.279 144 K HA 0.910 5.230 4.320 -0.000 0.000 0.238 144 K C 0.087 176.715 176.600 0.047 0.000 1.084 144 K CA -0.376 55.931 56.287 0.033 0.000 0.885 144 K CB 1.503 34.021 32.500 0.031 0.000 1.319 144 K HN 0.165 nan 8.250 nan 0.000 0.494 145 S N -0.794 114.941 115.700 0.058 0.000 2.599 145 S HA 0.630 5.100 4.470 -0.000 0.000 0.287 145 S C -0.047 174.600 174.600 0.078 0.000 1.105 145 S CA -0.437 57.807 58.200 0.074 0.000 0.899 145 S CB 1.788 65.036 63.200 0.080 0.000 1.100 145 S HN 0.598 nan 8.310 nan 0.000 0.482 146 A N 0.287 123.153 122.820 0.076 0.000 1.973 146 A HA 0.568 4.888 4.320 -0.000 0.000 0.210 146 A C 0.155 177.779 177.584 0.066 0.000 1.200 146 A CA 0.705 52.777 52.037 0.057 0.000 0.707 146 A CB -0.093 18.919 19.000 0.018 0.000 0.862 146 A HN 0.579 nan 8.150 nan 0.000 0.461 147 L N -1.447 119.830 121.223 0.089 0.000 2.445 147 L HA 0.812 5.152 4.340 -0.000 0.000 0.262 147 L C -1.094 175.886 176.870 0.182 0.000 0.974 147 L CA -0.380 54.531 54.840 0.119 0.000 0.822 147 L CB 2.076 44.195 42.059 0.099 0.000 1.339 147 L HN 0.283 nan 8.230 nan 0.000 0.409 148 M N 5.595 125.326 119.600 0.218 0.000 2.265 148 M HA 0.592 5.072 4.480 -0.000 0.000 0.251 148 M C -2.078 174.360 176.300 0.230 0.000 1.005 148 M CA -0.324 55.086 55.300 0.184 0.000 0.998 148 M CB 1.105 33.768 32.600 0.106 0.000 2.070 148 M HN 0.573 nan 8.290 nan 0.000 0.476 149 F N 1.723 121.646 119.950 -0.045 0.000 2.685 149 F HA 0.642 5.168 4.527 -0.001 0.000 0.315 149 F C -0.832 174.864 175.800 -0.174 0.000 1.126 149 F CA -1.470 56.449 58.000 -0.136 0.000 0.950 149 F CB 0.740 39.707 39.000 -0.055 0.000 1.360 149 F HN 0.541 nan 8.300 nan 0.000 0.469 150 N N 1.757 120.214 118.700 -0.404 0.000 2.412 150 N HA 0.100 4.839 4.740 -0.000 0.000 0.279 150 N C 0.217 175.551 175.510 -0.293 0.000 1.287 150 N CA 0.213 53.013 53.050 -0.416 0.000 0.948 150 N CB 0.141 38.286 38.487 -0.569 0.000 1.255 150 N HN 0.791 nan 8.380 nan 0.000 0.485 151 L N 1.898 122.943 121.223 -0.297 0.000 2.558 151 L HA 0.033 4.373 4.340 -0.000 0.000 0.225 151 L C 1.552 178.414 176.870 -0.014 0.000 1.128 151 L CA 0.213 54.932 54.840 -0.201 0.000 0.868 151 L CB -0.072 41.838 42.059 -0.249 0.000 1.006 151 L HN 0.510 nan 8.230 nan 0.000 0.454 152 Q N -0.099 119.711 119.800 0.017 0.000 2.378 152 Q HA 0.073 4.412 4.340 -0.000 0.000 0.205 152 Q C 0.211 176.288 176.000 0.129 0.000 0.954 152 Q CA 0.729 56.566 55.803 0.057 0.000 0.901 152 Q CB 0.237 28.999 28.738 0.040 0.000 0.981 152 Q HN 0.342 nan 8.270 nan 0.000 0.483 153 E N 1.506 121.855 120.200 0.247 0.000 2.145 153 E HA 0.166 4.516 4.350 -0.000 0.000 0.270 153 E C -1.826 175.029 176.600 0.426 0.000 0.906 153 E CA -2.131 54.465 56.400 0.327 0.000 0.761 153 E CB 1.771 31.742 29.700 0.453 0.000 1.116 153 E HN -0.075 nan 8.360 nan 0.000 0.408 154 P HA -0.173 nan 4.420 nan 0.000 0.231 154 P C 1.149 178.860 177.300 0.684 0.000 1.158 154 P CA 0.828 64.217 63.100 0.481 0.000 0.763 154 P CB 0.136 32.114 31.700 0.464 0.000 0.805 155 Y N -0.026 120.462 120.300 0.314 0.000 2.314 155 Y HA -0.102 4.447 4.550 -0.001 0.000 0.293 155 Y C 1.912 177.934 175.900 0.204 0.000 1.129 155 Y CA 1.429 59.621 58.100 0.153 0.000 1.201 155 Y CB -0.681 37.566 38.460 -0.355 0.000 0.999 155 Y HN -0.252 nan 8.280 nan 0.000 0.541 156 F N -0.993 119.262 119.950 0.508 0.000 2.367 156 F HA -0.069 4.457 4.527 -0.000 0.000 0.298 156 F C 2.283 178.378 175.800 0.492 0.000 1.094 156 F CA 1.519 59.811 58.000 0.487 0.000 1.409 156 F CB -0.563 38.831 39.000 0.656 0.000 1.064 156 F HN -0.122 nan 8.300 nan 0.000 0.528 157 T N -0.574 114.359 114.554 0.633 0.000 3.054 157 T HA -0.133 4.217 4.350 -0.000 0.000 0.259 157 T C 1.800 176.663 174.700 0.272 0.000 1.092 157 T CA 0.206 62.581 62.100 0.458 0.000 1.121 157 T CB -0.331 68.747 68.868 0.351 0.000 0.912 157 T HN 0.459 nan 8.240 nan 0.000 0.489 158 W N 3.607 125.003 121.300 0.161 0.000 2.318 158 W HA -0.135 4.525 4.660 -0.001 0.000 0.313 158 W C -1.383 175.102 176.519 -0.056 0.000 1.221 158 W CA 1.375 58.752 57.345 0.054 0.000 1.266 158 W CB -1.108 28.438 29.460 0.143 0.000 1.150 158 W HN 0.209 nan 8.180 nan 0.000 0.496 159 P HA -0.246 nan 4.420 nan 0.000 0.217 159 P C 2.050 179.173 177.300 -0.295 0.000 1.148 159 P CA 1.660 64.668 63.100 -0.154 0.000 0.834 159 P CB -0.482 31.225 31.700 0.012 0.000 0.783 160 L N -0.986 120.025 121.223 -0.353 0.000 2.068 160 L HA -0.037 4.303 4.340 -0.000 0.000 0.204 160 L C 2.736 179.241 176.870 -0.608 0.000 1.076 160 L CA 1.030 55.503 54.840 -0.611 0.000 0.753 160 L CB -0.486 41.102 42.059 -0.784 0.000 0.910 160 L HN -0.179 nan 8.230 nan 0.000 0.439 161 I N -0.115 120.108 120.570 -0.579 0.000 2.264 161 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 161 I C 2.535 178.202 176.117 -0.750 0.000 1.111 161 I CA 1.279 62.214 61.300 -0.608 0.000 1.382 161 I CB -0.414 37.238 38.000 -0.581 0.000 1.060 161 I HN 0.247 nan 8.210 nan 0.000 0.418 162 A N 0.413 122.617 122.820 -1.026 0.000 2.072 162 A HA 0.174 4.494 4.320 -0.000 0.000 0.216 162 A C 2.527 179.878 177.584 -0.390 0.000 1.156 162 A CA 0.982 52.526 52.037 -0.822 0.000 0.701 162 A CB -0.454 17.921 19.000 -1.041 0.000 0.816 162 A HN 0.367 nan 8.150 nan 0.000 0.458 163 A N 0.428 123.054 122.820 -0.323 0.000 1.884 163 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 163 A C 1.766 179.309 177.584 -0.067 0.000 1.197 163 A CA 2.275 54.227 52.037 -0.141 0.000 0.637 163 A CB -0.642 18.310 19.000 -0.080 0.000 0.827 163 A HN 0.451 nan 8.150 nan 0.000 0.450 164 D N -3.076 117.307 120.400 -0.029 0.000 2.340 164 D HA 0.331 4.971 4.640 -0.000 0.000 0.220 164 D C 1.015 177.293 176.300 -0.035 0.000 1.039 164 D CA 1.240 55.236 54.000 -0.007 0.000 0.866 164 D CB 0.196 41.046 40.800 0.084 0.000 0.913 164 D HN 0.502 nan 8.370 nan 0.000 0.523 165 G N -1.305 107.456 108.800 -0.064 0.000 3.259 165 G HA2 -0.058 3.901 3.960 -0.000 0.000 0.217 165 G HA3 -0.058 3.901 3.960 -0.000 0.000 0.217 165 G C 0.766 175.677 174.900 0.019 0.000 0.993 165 G CA -0.201 44.892 45.100 -0.011 0.000 0.836 165 G HN 0.458 nan 8.290 nan 0.000 0.514 166 G N 0.486 109.213 108.800 -0.123 0.000 2.484 166 G HA2 0.588 4.548 3.960 -0.000 0.000 0.235 166 G HA3 0.588 4.548 3.960 -0.000 0.000 0.235 166 G C -0.248 174.647 174.900 -0.008 0.000 1.282 166 G CA 0.837 45.838 45.100 -0.165 0.000 0.857 166 G HN 1.529 nan 8.290 nan 0.000 0.571 167 Y N -1.786 118.563 120.300 0.081 0.000 2.638 167 Y HA 0.702 5.251 4.550 -0.000 0.000 0.335 167 Y C 0.647 176.604 175.900 0.095 0.000 1.155 167 Y CA -0.733 57.487 58.100 0.200 0.000 1.046 167 Y CB 0.848 39.357 38.460 0.081 0.000 1.303 167 Y HN 0.662 nan 8.280 nan 0.000 0.460 168 A N 1.407 124.216 122.820 -0.018 0.000 1.831 168 A HA 0.405 4.724 4.320 -0.000 0.000 0.213 168 A C -0.344 176.647 177.584 -0.988 0.000 1.223 168 A CA 1.211 52.649 52.037 -0.999 0.000 0.604 168 A CB -0.422 17.775 19.000 -1.338 0.000 0.878 168 A HN 0.600 nan 8.150 nan 0.000 0.450 169 F N -1.626 118.383 119.950 0.099 0.000 2.629 169 F HA 0.479 5.005 4.527 -0.000 0.000 0.316 169 F C 0.010 176.044 175.800 0.388 0.000 1.081 169 F CA -0.933 57.217 58.000 0.250 0.000 0.954 169 F CB 1.590 40.600 39.000 0.018 0.000 1.337 169 F HN -0.098 nan 8.300 nan 0.000 0.474 170 K N 0.391 121.106 120.400 0.524 0.000 2.144 170 K HA 0.260 4.580 4.320 -0.000 0.000 0.270 170 K C -1.557 175.296 176.600 0.421 0.000 1.005 170 K CA -0.664 55.776 56.287 0.255 0.000 0.932 170 K CB 1.183 33.738 32.500 0.092 0.000 1.021 170 K HN 0.591 nan 8.250 nan 0.000 0.462 171 Y N 3.567 123.913 120.300 0.077 0.000 2.919 171 Y HA 0.109 4.659 4.550 -0.000 0.000 0.341 171 Y C 0.478 176.308 175.900 -0.117 0.000 1.045 171 Y CA -0.466 57.541 58.100 -0.154 0.000 1.218 171 Y CB -0.067 38.237 38.460 -0.260 0.000 1.137 171 Y HN 0.639 nan 8.280 nan 0.000 0.577 172 E N 1.865 121.930 120.200 -0.225 0.000 3.840 172 E HA -0.047 4.303 4.350 -0.000 0.000 0.562 172 E C -0.274 176.110 176.600 -0.360 0.000 0.276 172 E CA 0.080 56.348 56.400 -0.220 0.000 3.476 172 E CB -0.074 29.558 29.700 -0.114 0.000 2.293 172 E HN 0.610 nan 8.360 nan 0.000 0.336 173 N N 0.968 119.511 118.700 -0.261 0.000 2.814 173 N HA 0.168 4.908 4.740 -0.000 0.000 0.304 173 N C 0.399 175.702 175.510 -0.345 0.000 1.211 173 N CA 0.402 53.305 53.050 -0.245 0.000 1.158 173 N CB -0.316 38.083 38.487 -0.147 0.000 1.458 173 N HN 0.538 nan 8.380 nan 0.000 0.519 174 G N 0.442 108.905 108.800 -0.561 0.000 2.258 174 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.274 174 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.274 174 G C 0.042 174.571 174.900 -0.619 0.000 1.021 174 G CA 0.530 45.253 45.100 -0.630 0.000 0.798 174 G HN 0.505 nan 8.290 nan 0.000 0.507 175 K N -1.902 118.017 120.400 -0.801 0.000 2.587 175 K HA 0.563 4.883 4.320 -0.000 0.000 0.276 175 K C -1.012 175.481 176.600 -0.178 0.000 0.956 175 K CA -0.856 55.249 56.287 -0.304 0.000 0.857 175 K CB 0.738 33.167 32.500 -0.118 0.000 1.431 175 K HN 0.043 nan 8.250 nan 0.000 0.420 176 Y N 1.065 121.489 120.300 0.207 0.000 2.336 176 Y HA 0.189 4.739 4.550 -0.000 0.000 0.335 176 Y C 0.127 176.059 175.900 0.053 0.000 1.046 176 Y CA -0.329 57.876 58.100 0.174 0.000 1.198 176 Y CB 0.896 39.415 38.460 0.099 0.000 1.182 176 Y HN 0.438 nan 8.280 nan 0.000 0.502 177 D N 3.337 123.892 120.400 0.258 0.000 2.393 177 D HA 0.157 4.796 4.640 -0.000 0.000 0.232 177 D C 0.584 177.002 176.300 0.197 0.000 1.192 177 D CA 0.029 54.132 54.000 0.172 0.000 0.882 177 D CB 0.505 41.403 40.800 0.162 0.000 1.038 177 D HN 0.419 nan 8.370 nan 0.000 0.499 178 I N 3.229 123.836 120.570 0.062 0.000 2.454 178 I HA -0.198 3.972 4.170 -0.000 0.000 0.254 178 I C 2.107 178.339 176.117 0.190 0.000 1.156 178 I CA 1.123 62.419 61.300 -0.007 0.000 1.433 178 I CB -0.207 37.731 38.000 -0.103 0.000 1.082 178 I HN 0.358 nan 8.210 nan 0.000 0.432 179 K N 0.120 120.613 120.400 0.154 0.000 2.439 179 K HA -0.040 4.279 4.320 -0.000 0.000 0.197 179 K C -0.046 176.662 176.600 0.179 0.000 1.041 179 K CA 0.637 57.013 56.287 0.148 0.000 0.970 179 K CB -0.176 32.385 32.500 0.101 0.000 0.773 179 K HN 0.250 nan 8.250 nan 0.000 0.479 180 D N 1.072 121.621 120.400 0.248 0.000 2.493 180 D HA 0.104 4.744 4.640 -0.000 0.000 0.235 180 D C -1.271 175.206 176.300 0.296 0.000 1.117 180 D CA -0.109 54.053 54.000 0.269 0.000 0.930 180 D CB 0.874 41.852 40.800 0.296 0.000 1.010 180 D HN -0.236 nan 8.370 nan 0.000 0.514 181 V N 1.267 121.231 119.914 0.084 0.000 2.481 181 V HA 0.595 4.714 4.120 -0.000 0.000 0.286 181 V C 1.315 177.136 176.094 -0.456 0.000 1.042 181 V CA -0.673 61.501 62.300 -0.210 0.000 0.928 181 V CB 1.897 33.620 31.823 -0.167 0.000 0.986 181 V HN 0.565 nan 8.190 nan 0.000 0.462 182 G N 1.840 110.032 108.800 -1.013 0.000 3.936 182 G HA2 0.260 4.220 3.960 -0.000 0.000 0.296 182 G HA3 0.260 4.220 3.960 -0.000 0.000 0.296 182 G C 0.771 175.368 174.900 -0.505 0.000 1.121 182 G CA 0.530 44.924 45.100 -1.177 0.000 0.899 182 G HN 0.818 nan 8.290 nan 0.000 0.542 183 V N -2.986 116.785 119.914 -0.238 0.000 3.623 183 V HA 0.183 4.302 4.120 -0.000 0.000 0.271 183 V C 1.180 177.242 176.094 -0.054 0.000 1.248 183 V CA 1.493 63.772 62.300 -0.035 0.000 1.156 183 V CB 0.482 32.372 31.823 0.111 0.000 0.870 183 V HN 0.155 nan 8.190 nan 0.000 0.453 184 D N 1.228 121.575 120.400 -0.089 0.000 2.398 184 D HA 0.107 4.747 4.640 -0.000 0.000 0.210 184 D C 0.705 176.976 176.300 -0.048 0.000 1.094 184 D CA -0.008 53.962 54.000 -0.050 0.000 0.839 184 D CB -0.026 40.754 40.800 -0.033 0.000 0.963 184 D HN 0.793 nan 8.370 nan 0.000 0.506 185 N N -0.421 118.236 118.700 -0.072 0.000 2.379 185 N HA 0.253 4.992 4.740 -0.000 0.000 0.260 185 N C 1.284 176.780 175.510 -0.022 0.000 1.254 185 N CA 0.126 53.156 53.050 -0.033 0.000 0.958 185 N CB 0.493 38.972 38.487 -0.012 0.000 1.208 185 N HN -0.130 nan 8.380 nan 0.000 0.532 186 A N 0.139 122.957 122.820 -0.003 0.000 1.892 186 A HA -0.085 4.234 4.320 -0.000 0.000 0.218 186 A C 2.078 179.660 177.584 -0.003 0.000 1.188 186 A CA 2.196 54.234 52.037 0.001 0.000 0.631 186 A CB -1.855 17.149 19.000 0.007 0.000 0.822 186 A HN 0.840 nan 8.150 nan 0.000 0.447 187 G N -0.772 108.023 108.800 -0.008 0.000 2.440 187 G HA2 -0.024 3.935 3.960 -0.000 0.000 0.218 187 G HA3 -0.024 3.935 3.960 -0.000 0.000 0.218 187 G C 1.735 176.600 174.900 -0.059 0.000 1.154 187 G CA 1.589 46.678 45.100 -0.018 0.000 0.767 187 G HN 0.871 nan 8.290 nan 0.000 0.552 188 A N 0.676 123.440 122.820 -0.094 0.000 1.898 188 A HA 0.060 4.380 4.320 -0.000 0.000 0.216 188 A C 2.310 179.836 177.584 -0.098 0.000 1.181 188 A CA 1.865 53.815 52.037 -0.144 0.000 0.620 188 A CB -0.297 18.623 19.000 -0.133 0.000 0.819 188 A HN 0.377 nan 8.150 nan 0.000 0.442 189 K N -0.164 120.207 120.400 -0.049 0.000 2.057 189 K HA -0.033 4.286 4.320 -0.000 0.000 0.207 189 K C 2.308 178.906 176.600 -0.003 0.000 1.049 189 K CA 1.044 57.317 56.287 -0.023 0.000 0.931 189 K CB -0.336 32.161 32.500 -0.005 0.000 0.714 189 K HN 0.424 nan 8.250 nan 0.000 0.440 190 A N 1.354 124.191 122.820 0.027 0.000 1.908 190 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 190 A C 2.399 180.027 177.584 0.074 0.000 1.181 190 A CA 2.112 54.222 52.037 0.121 0.000 0.627 190 A CB -1.260 17.850 19.000 0.183 0.000 0.818 190 A HN 0.443 nan 8.150 nan 0.000 0.445 191 G N -0.508 108.223 108.800 -0.115 0.000 2.414 191 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.215 191 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.215 191 G C 1.466 176.172 174.900 -0.323 0.000 1.188 191 G CA 1.064 45.885 45.100 -0.465 0.000 0.783 191 G HN 0.438 nan 8.290 nan 0.000 0.537 192 L N 1.042 122.156 121.223 -0.181 0.000 2.079 192 L HA -0.015 4.324 4.340 -0.000 0.000 0.210 192 L C 2.937 179.774 176.870 -0.055 0.000 1.081 192 L CA 2.334 57.112 54.840 -0.104 0.000 0.752 192 L CB -0.957 41.066 42.059 -0.060 0.000 0.896 192 L HN 0.194 nan 8.230 nan 0.000 0.433 193 T N -0.823 113.718 114.554 -0.021 0.000 2.684 193 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 193 T C 1.651 176.376 174.700 0.042 0.000 1.036 193 T CA 1.947 64.061 62.100 0.023 0.000 1.148 193 T CB -0.534 68.371 68.868 0.062 0.000 0.863 193 T HN 0.382 nan 8.240 nan 0.000 0.436 194 F N 1.218 121.097 119.950 -0.117 0.000 2.126 194 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 194 F C 1.966 177.706 175.800 -0.099 0.000 1.096 194 F CA 0.857 58.789 58.000 -0.113 0.000 1.255 194 F CB -0.406 38.399 39.000 -0.326 0.000 0.997 194 F HN 0.054 nan 8.300 nan 0.000 0.479 195 L N -0.320 120.886 121.223 -0.030 0.000 2.056 195 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 195 L C 2.200 179.042 176.870 -0.046 0.000 1.078 195 L CA 1.518 56.340 54.840 -0.030 0.000 0.749 195 L CB -0.814 41.234 42.059 -0.019 0.000 0.901 195 L HN 0.031 nan 8.230 nan 0.000 0.433 196 V N -0.418 119.469 119.914 -0.045 0.000 2.407 196 V HA -0.268 3.851 4.120 -0.000 0.000 0.248 196 V C 2.247 178.310 176.094 -0.050 0.000 1.055 196 V CA 1.807 64.085 62.300 -0.037 0.000 1.049 196 V CB -0.822 30.987 31.823 -0.024 0.000 0.662 196 V HN 0.428 nan 8.190 nan 0.000 0.455 197 D N 0.194 120.542 120.400 -0.086 0.000 2.117 197 D HA -0.109 4.530 4.640 -0.000 0.000 0.197 197 D C 2.155 178.411 176.300 -0.073 0.000 0.987 197 D CA 1.134 55.078 54.000 -0.095 0.000 0.829 197 D CB -0.243 40.466 40.800 -0.151 0.000 0.961 197 D HN 0.338 nan 8.370 nan 0.000 0.460 198 L N 0.336 121.490 121.223 -0.114 0.000 2.042 198 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 198 L C 2.498 179.407 176.870 0.065 0.000 1.076 198 L CA 0.884 55.738 54.840 0.024 0.000 0.749 198 L CB -0.391 41.678 42.059 0.017 0.000 0.893 198 L HN 0.066 nan 8.230 nan 0.000 0.432 199 I N -0.331 120.243 120.570 0.007 0.000 2.163 199 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 199 I C 2.554 178.652 176.117 -0.033 0.000 1.081 199 I CA 1.424 62.718 61.300 -0.009 0.000 1.353 199 I CB -0.323 37.665 38.000 -0.020 0.000 1.054 199 I HN 0.176 nan 8.210 nan 0.000 0.407 200 K N 0.691 121.070 120.400 -0.036 0.000 2.097 200 K HA -0.118 4.201 4.320 -0.000 0.000 0.206 200 K C 1.264 177.822 176.600 -0.071 0.000 1.049 200 K CA 1.178 57.439 56.287 -0.044 0.000 0.933 200 K CB -0.222 32.258 32.500 -0.033 0.000 0.717 200 K HN 0.272 nan 8.250 nan 0.000 0.442 201 N N 1.229 119.876 118.700 -0.088 0.000 2.421 201 N HA -0.020 4.720 4.740 -0.000 0.000 0.201 201 N C -0.545 174.737 175.510 -0.380 0.000 1.198 201 N CA 0.404 53.342 53.050 -0.186 0.000 0.838 201 N CB 0.508 38.927 38.487 -0.114 0.000 1.011 201 N HN -0.044 nan 8.380 nan 0.000 0.463 202 K N -0.257 120.011 120.400 -0.220 0.000 3.069 202 K HA -0.192 4.128 4.320 -0.000 0.000 0.267 202 K C 0.406 176.879 176.600 -0.212 0.000 1.082 202 K CA 0.469 56.643 56.287 -0.188 0.000 0.782 202 K CB -1.995 30.406 32.500 -0.165 0.000 1.230 202 K HN 0.469 nan 8.250 nan 0.000 0.488 203 H N -1.385 117.680 119.070 -0.008 0.000 2.520 203 H HA 0.284 4.840 4.556 -0.000 0.000 0.279 203 H C 0.658 175.998 175.328 0.020 0.000 0.990 203 H CA 0.837 56.889 56.048 0.008 0.000 1.288 203 H CB 0.389 30.154 29.762 0.005 0.000 1.446 203 H HN 0.232 nan 8.280 nan 0.000 0.538 204 M N 0.400 120.065 119.600 0.108 0.000 2.575 204 M HA 0.262 4.742 4.480 -0.000 0.000 0.284 204 M C -0.747 175.557 176.300 0.006 0.000 1.253 204 M CA -0.649 54.686 55.300 0.058 0.000 0.861 204 M CB 2.838 35.473 32.600 0.059 0.000 1.733 204 M HN -0.089 nan 8.290 nan 0.000 0.462 205 N N 0.388 119.079 118.700 -0.016 0.000 2.473 205 N HA 0.398 5.138 4.740 -0.000 0.000 0.291 205 N C 0.391 175.873 175.510 -0.048 0.000 1.083 205 N CA -0.072 52.962 53.050 -0.028 0.000 0.951 205 N CB 2.053 40.526 38.487 -0.024 0.000 1.164 205 N HN 0.811 nan 8.380 nan 0.000 0.480 206 A N 1.656 124.451 122.820 -0.041 0.000 1.972 206 A HA -0.184 4.135 4.320 -0.000 0.000 0.219 206 A C 0.860 178.414 177.584 -0.049 0.000 1.169 206 A CA 1.523 53.533 52.037 -0.045 0.000 0.635 206 A CB -0.380 18.601 19.000 -0.032 0.000 0.810 206 A HN 0.790 nan 8.150 nan 0.000 0.446 207 D N -1.150 119.225 120.400 -0.041 0.000 2.460 207 D HA 0.167 4.806 4.640 -0.000 0.000 0.229 207 D C -0.212 176.063 176.300 -0.042 0.000 1.170 207 D CA -0.020 53.959 54.000 -0.035 0.000 0.827 207 D CB -0.532 40.255 40.800 -0.022 0.000 0.973 207 D HN 0.032 nan 8.370 nan 0.000 0.496 208 T N 1.434 115.947 114.554 -0.068 0.000 2.752 208 T HA 0.293 4.643 4.350 -0.000 0.000 0.295 208 T C -0.130 174.517 174.700 -0.089 0.000 0.923 208 T CA -0.460 61.591 62.100 -0.081 0.000 1.112 208 T CB 0.619 69.416 68.868 -0.118 0.000 0.884 208 T HN 0.373 nan 8.240 nan 0.000 0.525 209 D N 1.240 121.611 120.400 -0.049 0.000 2.569 209 D HA 0.211 4.850 4.640 -0.000 0.000 0.266 209 D C 1.051 177.344 176.300 -0.011 0.000 1.164 209 D CA -0.972 53.019 54.000 -0.015 0.000 1.071 209 D CB 0.340 41.158 40.800 0.029 0.000 1.183 209 D HN 0.333 nan 8.370 nan 0.000 0.613 210 Y N 0.276 120.527 120.300 -0.081 0.000 2.114 210 Y HA -0.245 4.305 4.550 -0.000 0.000 0.282 210 Y C 2.314 178.206 175.900 -0.014 0.000 1.165 210 Y CA 2.313 60.368 58.100 -0.074 0.000 1.148 210 Y CB -0.249 38.209 38.460 -0.003 0.000 0.972 210 Y HN 0.346 nan 8.280 nan 0.000 0.504 211 S N 0.217 116.031 115.700 0.191 0.000 2.368 211 S HA -0.155 4.314 4.470 -0.000 0.000 0.224 211 S C 2.039 176.657 174.600 0.030 0.000 1.029 211 S CA 1.490 59.764 58.200 0.124 0.000 0.988 211 S CB -0.447 62.829 63.200 0.126 0.000 0.838 211 S HN 0.456 nan 8.310 nan 0.000 0.462 212 I N 1.712 122.290 120.570 0.013 0.000 2.208 212 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 212 I C 2.680 178.786 176.117 -0.019 0.000 1.097 212 I CA 1.161 62.460 61.300 -0.002 0.000 1.363 212 I CB -0.495 37.499 38.000 -0.009 0.000 1.051 212 I HN 0.271 nan 8.210 nan 0.000 0.413 213 A N 0.330 123.111 122.820 -0.065 0.000 1.855 213 A HA -0.258 4.062 4.320 -0.000 0.000 0.215 213 A C 2.323 179.870 177.584 -0.061 0.000 1.191 213 A CA 1.851 53.841 52.037 -0.078 0.000 0.613 213 A CB -0.681 18.221 19.000 -0.164 0.000 0.829 213 A HN 0.476 nan 8.150 nan 0.000 0.442 214 E N -0.079 120.032 120.200 -0.148 0.000 2.058 214 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 214 E C 2.163 178.784 176.600 0.035 0.000 0.997 214 E CA 1.204 57.551 56.400 -0.087 0.000 0.801 214 E CB -0.296 29.317 29.700 -0.145 0.000 0.746 214 E HN 0.507 nan 8.360 nan 0.000 0.450 215 A N 1.407 124.241 122.820 0.024 0.000 1.865 215 A HA -0.193 4.126 4.320 -0.000 0.000 0.217 215 A C 2.467 180.071 177.584 0.033 0.000 1.191 215 A CA 2.297 54.353 52.037 0.032 0.000 0.623 215 A CB -1.108 17.908 19.000 0.027 0.000 0.826 215 A HN 0.457 nan 8.150 nan 0.000 0.444 216 A N -1.167 121.679 122.820 0.042 0.000 1.873 216 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 216 A C 2.113 179.738 177.584 0.069 0.000 1.193 216 A CA 1.910 53.977 52.037 0.050 0.000 0.629 216 A CB -0.873 18.163 19.000 0.060 0.000 0.826 216 A HN 0.761 nan 8.150 nan 0.000 0.447 217 F N 1.506 121.437 119.950 -0.031 0.000 2.102 217 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 217 F C 1.923 177.700 175.800 -0.038 0.000 1.105 217 F CA 2.102 60.083 58.000 -0.031 0.000 1.239 217 F CB -0.301 38.672 39.000 -0.046 0.000 0.991 217 F HN 0.225 nan 8.300 nan 0.000 0.474 218 N N 0.545 119.210 118.700 -0.057 0.000 2.381 218 N HA -0.123 4.617 4.740 -0.000 0.000 0.182 218 N C 1.345 176.762 175.510 -0.155 0.000 1.025 218 N CA 1.047 54.011 53.050 -0.143 0.000 0.888 218 N CB -0.329 38.151 38.487 -0.010 0.000 0.965 218 N HN 0.428 nan 8.380 nan 0.000 0.438 219 K N -0.290 120.045 120.400 -0.109 0.000 2.404 219 K HA 0.151 4.471 4.320 -0.000 0.000 0.194 219 K C 0.606 177.141 176.600 -0.108 0.000 1.023 219 K CA 0.290 56.527 56.287 -0.083 0.000 1.094 219 K CB 0.483 32.961 32.500 -0.038 0.000 0.841 219 K HN 0.156 nan 8.250 nan 0.000 0.523 220 G N 2.371 111.061 108.800 -0.183 0.000 2.160 220 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.251 220 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.251 220 G C 0.402 175.253 174.900 -0.082 0.000 1.008 220 G CA 0.455 45.450 45.100 -0.175 0.000 0.724 220 G HN 0.462 nan 8.290 nan 0.000 0.514 221 E N -0.919 119.254 120.200 -0.046 0.000 2.442 221 E HA 0.145 4.494 4.350 -0.000 0.000 0.195 221 E C 1.011 177.630 176.600 0.030 0.000 1.030 221 E CA 0.923 57.322 56.400 -0.003 0.000 0.869 221 E CB 0.456 30.161 29.700 0.008 0.000 0.857 221 E HN 0.337 nan 8.360 nan 0.000 0.505 222 T N -1.484 113.103 114.554 0.055 0.000 2.909 222 T HA 0.472 4.822 4.350 -0.000 0.000 0.299 222 T C 0.171 174.973 174.700 0.169 0.000 1.073 222 T CA -0.231 61.941 62.100 0.120 0.000 0.999 222 T CB 1.702 70.667 68.868 0.162 0.000 1.098 222 T HN -0.045 nan 8.240 nan 0.000 0.477 223 A N 3.926 126.845 122.820 0.165 0.000 2.016 223 A HA 0.440 4.760 4.320 -0.000 0.000 0.217 223 A C 0.776 178.555 177.584 0.325 0.000 1.162 223 A CA 0.764 52.920 52.037 0.197 0.000 0.662 223 A CB -0.178 18.897 19.000 0.126 0.000 0.812 223 A HN 0.737 nan 8.150 nan 0.000 0.450 224 M N -2.510 117.250 119.600 0.266 0.000 2.618 224 M HA 0.527 5.006 4.480 -0.000 0.000 0.281 224 M C -0.657 175.632 176.300 -0.018 0.000 1.267 224 M CA -0.357 55.029 55.300 0.144 0.000 0.845 224 M CB 2.434 35.053 32.600 0.032 0.000 1.732 224 M HN 0.045 nan 8.290 nan 0.000 0.461 225 T N 0.540 114.945 114.554 -0.248 0.000 2.786 225 T HA 0.722 5.071 4.350 -0.000 0.000 0.316 225 T C -2.192 172.367 174.700 -0.236 0.000 1.503 225 T CA -0.581 61.365 62.100 -0.257 0.000 1.019 225 T CB 1.437 70.019 68.868 -0.477 0.000 1.415 225 T HN 0.602 nan 8.240 nan 0.000 0.496 226 I N 3.759 124.255 120.570 -0.123 0.000 2.410 226 I HA 0.542 4.712 4.170 -0.000 0.000 0.286 226 I C -0.292 175.927 176.117 0.170 0.000 1.009 226 I CA -0.777 60.497 61.300 -0.044 0.000 1.111 226 I CB 1.578 39.485 38.000 -0.156 0.000 1.262 226 I HN 0.474 nan 8.210 nan 0.000 0.443 227 N N 2.972 121.728 118.700 0.093 0.000 2.825 227 N HA 0.492 5.232 4.740 -0.000 0.000 0.253 227 N C -0.594 174.772 175.510 -0.240 0.000 1.426 227 N CA -0.341 52.778 53.050 0.115 0.000 0.851 227 N CB 2.698 41.164 38.487 -0.036 0.000 1.470 227 N HN 0.630 nan 8.380 nan 0.000 0.517 228 G N 0.149 108.413 108.800 -0.893 0.000 2.588 228 G HA2 0.285 4.244 3.960 -0.000 0.000 0.281 228 G HA3 0.285 4.244 3.960 -0.000 0.000 0.281 228 G C -1.491 172.541 174.900 -1.447 0.000 1.236 228 G CA -0.749 43.442 45.100 -1.515 0.000 0.969 228 G HN 0.391 nan 8.290 nan 0.000 0.504 229 P HA -0.134 nan 4.420 nan 0.000 0.219 229 P C 1.372 177.838 177.300 -1.390 0.000 1.146 229 P CA 1.597 63.562 63.100 -1.892 0.000 0.808 229 P CB -0.089 30.830 31.700 -1.302 0.000 0.779 230 W N 0.557 121.546 121.300 -0.518 0.000 2.468 230 W HA 0.171 4.831 4.660 -0.001 0.000 0.262 230 W C 1.748 178.183 176.519 -0.139 0.000 1.241 230 W CA 0.901 58.091 57.345 -0.257 0.000 1.232 230 W CB -1.741 27.642 29.460 -0.128 0.000 1.124 230 W HN -0.074 nan 8.180 nan 0.000 0.597 231 A N -0.297 122.283 122.820 -0.400 0.000 2.238 231 A HA 0.113 4.433 4.320 -0.000 0.000 0.210 231 A C 1.433 179.047 177.584 0.049 0.000 1.179 231 A CA 0.400 52.403 52.037 -0.058 0.000 0.827 231 A CB -1.085 17.867 19.000 -0.079 0.000 0.856 231 A HN 0.379 nan 8.150 nan 0.000 0.488 232 W N 0.945 122.216 121.300 -0.048 0.000 2.350 232 W HA -0.093 4.567 4.660 -0.000 0.000 0.289 232 W C 2.252 178.771 176.519 0.000 0.000 1.215 232 W CA 0.835 58.159 57.345 -0.034 0.000 1.236 232 W CB -1.510 28.006 29.460 0.093 0.000 1.130 232 W HN 0.345 nan 8.180 nan 0.000 0.541 233 S N 0.636 116.484 115.700 0.247 0.000 2.356 233 S HA -0.186 4.284 4.470 -0.000 0.000 0.223 233 S C 1.674 176.345 174.600 0.118 0.000 1.032 233 S CA 1.497 59.802 58.200 0.175 0.000 1.005 233 S CB -0.492 62.791 63.200 0.138 0.000 0.867 233 S HN 0.246 nan 8.310 nan 0.000 0.449 234 N N 1.636 120.400 118.700 0.106 0.000 2.166 234 N HA 0.014 4.753 4.740 -0.000 0.000 0.186 234 N C 1.605 177.139 175.510 0.041 0.000 1.019 234 N CA 0.986 54.085 53.050 0.080 0.000 0.856 234 N CB -0.440 38.109 38.487 0.103 0.000 0.993 234 N HN 0.442 nan 8.380 nan 0.000 0.426 235 I N 0.610 121.179 120.570 -0.001 0.000 2.439 235 I HA -0.168 4.002 4.170 -0.000 0.000 0.251 235 I C 1.456 177.545 176.117 -0.048 0.000 1.139 235 I CA 0.832 62.066 61.300 -0.110 0.000 1.438 235 I CB -0.219 37.531 38.000 -0.418 0.000 1.085 235 I HN -0.085 nan 8.210 nan 0.000 0.427 236 D N 0.896 121.326 120.400 0.049 0.000 2.117 236 D HA -0.137 4.502 4.640 -0.000 0.000 0.197 236 D C 2.247 178.594 176.300 0.078 0.000 0.987 236 D CA 1.552 55.631 54.000 0.132 0.000 0.829 236 D CB -0.198 40.698 40.800 0.160 0.000 0.961 236 D HN 0.250 nan 8.370 nan 0.000 0.460 237 T N -0.322 114.266 114.554 0.056 0.000 2.821 237 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 237 T C 2.011 176.724 174.700 0.020 0.000 1.046 237 T CA 0.960 63.083 62.100 0.039 0.000 1.139 237 T CB -0.172 68.719 68.868 0.039 0.000 0.871 237 T HN -0.012 nan 8.240 nan 0.000 0.454 238 S N 0.752 116.455 115.700 0.005 0.000 2.507 238 S HA -0.023 4.446 4.470 -0.000 0.000 0.235 238 S C 0.698 175.283 174.600 -0.025 0.000 0.988 238 S CA 0.365 58.553 58.200 -0.022 0.000 0.944 238 S CB -0.132 63.034 63.200 -0.056 0.000 0.762 238 S HN 0.337 nan 8.310 nan 0.000 0.526 239 K N 0.037 120.439 120.400 0.003 0.000 3.069 239 K HA -0.127 4.193 4.320 -0.000 0.000 0.267 239 K C -0.487 176.113 176.600 -0.001 0.000 1.082 239 K CA 0.198 56.493 56.287 0.014 0.000 0.782 239 K CB -2.762 29.740 32.500 0.003 0.000 1.230 239 K HN 0.292 nan 8.250 nan 0.000 0.488 240 V N 1.813 121.719 119.914 -0.014 0.000 2.530 240 V HA 0.079 4.198 4.120 -0.000 0.000 0.282 240 V C 0.946 177.088 176.094 0.081 0.000 1.048 240 V CA -0.638 61.628 62.300 -0.056 0.000 0.997 240 V CB 1.355 33.037 31.823 -0.235 0.000 0.987 240 V HN 0.255 nan 8.190 nan 0.000 0.477 241 N N 5.400 124.109 118.700 0.015 0.000 2.402 241 N HA 0.160 4.900 4.740 -0.000 0.000 0.259 241 N C -0.857 174.663 175.510 0.016 0.000 1.167 241 N CA -0.064 52.987 53.050 0.001 0.000 0.949 241 N CB -0.062 38.397 38.487 -0.047 0.000 1.212 241 N HN 0.591 nan 8.380 nan 0.000 0.493 242 Y N 0.603 120.810 120.300 -0.155 0.000 2.598 242 Y HA 0.890 5.440 4.550 -0.000 0.000 0.340 242 Y C 0.126 175.806 175.900 -0.367 0.000 1.038 242 Y CA -1.613 56.365 58.100 -0.204 0.000 1.100 242 Y CB 0.783 39.258 38.460 0.025 0.000 1.281 242 Y HN 0.280 nan 8.280 nan 0.000 0.488 243 G N 0.262 108.690 108.800 -0.620 0.000 2.563 243 G HA2 0.581 4.541 3.960 -0.000 0.000 0.302 243 G HA3 0.581 4.541 3.960 -0.000 0.000 0.302 243 G C -2.192 172.549 174.900 -0.266 0.000 1.301 243 G CA -1.120 43.576 45.100 -0.673 0.000 0.965 243 G HN 0.664 nan 8.290 nan 0.000 0.480 244 V N 0.851 120.678 119.914 -0.144 0.000 2.378 244 V HA 0.750 4.869 4.120 -0.000 0.000 0.288 244 V C 0.224 176.352 176.094 0.056 0.000 1.016 244 V CA -0.400 61.891 62.300 -0.014 0.000 0.840 244 V CB 1.128 32.851 31.823 -0.167 0.000 0.994 244 V HN 0.908 nan 8.190 nan 0.000 0.431 245 T N 2.707 117.334 114.554 0.122 0.000 2.812 245 T HA 0.585 4.935 4.350 -0.000 0.000 0.294 245 T C -0.450 174.260 174.700 0.018 0.000 1.159 245 T CA -0.284 61.855 62.100 0.065 0.000 1.008 245 T CB 1.917 70.825 68.868 0.067 0.000 1.289 245 T HN 0.761 nan 8.240 nan 0.000 0.514 246 V N 1.755 121.662 119.914 -0.011 0.000 2.901 246 V HA 0.396 4.516 4.120 -0.000 0.000 0.307 246 V C 0.495 176.558 176.094 -0.050 0.000 1.084 246 V CA -0.384 61.904 62.300 -0.020 0.000 1.184 246 V CB -0.568 31.241 31.823 -0.023 0.000 0.941 246 V HN 0.751 nan 8.190 nan 0.000 0.493 247 L N 4.081 125.285 121.223 -0.033 0.000 2.467 247 L HA 0.337 4.676 4.340 -0.000 0.000 0.270 247 L C -1.934 174.892 176.870 -0.073 0.000 1.205 247 L CA -1.335 53.471 54.840 -0.057 0.000 0.828 247 L CB 0.079 42.155 42.059 0.028 0.000 1.101 247 L HN 0.515 nan 8.230 nan 0.000 0.479 248 P HA 0.068 nan 4.420 nan 0.000 0.269 248 P C -0.594 176.769 177.300 0.104 0.000 1.215 248 P CA -0.369 62.598 63.100 -0.222 0.000 0.780 248 P CB 0.532 31.821 31.700 -0.685 0.000 0.898 249 T N -0.869 113.759 114.554 0.122 0.000 2.849 249 T HA 0.510 4.859 4.350 -0.000 0.000 0.284 249 T C -0.719 174.189 174.700 0.346 0.000 1.004 249 T CA -0.362 61.852 62.100 0.190 0.000 1.021 249 T CB 0.288 69.188 68.868 0.054 0.000 1.013 249 T HN 0.172 nan 8.240 nan 0.000 0.527 250 F N 1.502 121.462 119.950 0.016 0.000 2.499 250 F HA 0.475 5.002 4.527 -0.001 0.000 0.333 250 F C 0.433 176.140 175.800 -0.156 0.000 1.138 250 F CA -1.381 56.529 58.000 -0.152 0.000 0.945 250 F CB 1.047 39.815 39.000 -0.387 0.000 1.181 250 F HN 0.881 nan 8.300 nan 0.000 0.435 251 K N 4.618 124.546 120.400 -0.786 0.000 3.096 251 K HA -0.204 4.115 4.320 -0.000 0.000 0.266 251 K C 0.961 177.381 176.600 -0.300 0.000 1.043 251 K CA 0.838 56.751 56.287 -0.622 0.000 0.758 251 K CB -1.555 30.451 32.500 -0.824 0.000 1.260 251 K HN 1.390 nan 8.250 nan 0.000 0.481 252 G N -0.629 108.057 108.800 -0.189 0.000 2.267 252 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.257 252 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.257 252 G C 0.031 174.886 174.900 -0.075 0.000 0.998 252 G CA 0.755 45.790 45.100 -0.108 0.000 0.620 252 G HN 0.352 nan 8.290 nan 0.000 0.529 253 Q N 1.639 121.391 119.800 -0.080 0.000 2.243 253 Q HA 0.545 4.884 4.340 -0.000 0.000 0.252 253 Q C -1.967 174.037 176.000 0.007 0.000 0.909 253 Q CA -1.971 53.808 55.803 -0.040 0.000 0.922 253 Q CB 1.864 30.571 28.738 -0.051 0.000 1.215 253 Q HN 0.336 nan 8.270 nan 0.000 0.427 254 P HA 0.069 nan 4.420 nan 0.000 0.274 254 P C -0.873 176.446 177.300 0.031 0.000 1.231 254 P CA -0.285 62.832 63.100 0.028 0.000 0.790 254 P CB 0.956 32.661 31.700 0.008 0.000 0.951 255 S N 1.802 117.543 115.700 0.067 0.000 2.531 255 S HA 0.110 4.580 4.470 -0.000 0.000 0.279 255 S C 0.406 175.002 174.600 -0.006 0.000 1.305 255 S CA -0.269 57.953 58.200 0.037 0.000 1.058 255 S CB -0.112 63.170 63.200 0.138 0.000 0.899 255 S HN 0.281 nan 8.310 nan 0.000 0.493 256 K N 4.248 124.605 120.400 -0.071 0.000 2.290 256 K HA 0.244 4.564 4.320 -0.000 0.000 0.250 256 K C -2.462 174.141 176.600 0.006 0.000 1.092 256 K CA -1.795 54.467 56.287 -0.042 0.000 1.006 256 K CB 0.621 33.078 32.500 -0.072 0.000 1.549 256 K HN 0.421 nan 8.250 nan 0.000 0.436 257 P HA -0.013 nan 4.420 nan 0.000 0.271 257 P C -0.627 176.849 177.300 0.293 0.000 1.218 257 P CA -0.277 62.908 63.100 0.142 0.000 0.780 257 P CB 0.554 32.295 31.700 0.069 0.000 0.901 258 F N 2.574 122.680 119.950 0.260 0.000 2.439 258 F HA 0.102 4.629 4.527 -0.001 0.000 0.356 258 F C 0.446 176.388 175.800 0.235 0.000 1.161 258 F CA -0.973 57.183 58.000 0.260 0.000 1.151 258 F CB -0.117 39.029 39.000 0.243 0.000 1.222 258 F HN -0.018 nan 8.300 nan 0.000 0.558 259 V N 4.347 124.534 119.914 0.456 0.000 2.572 259 V HA 0.432 4.552 4.120 -0.000 0.000 0.291 259 V C 0.720 177.035 176.094 0.369 0.000 1.039 259 V CA -0.118 62.382 62.300 0.333 0.000 1.055 259 V CB 0.713 32.678 31.823 0.237 0.000 0.969 259 V HN 0.815 nan 8.190 nan 0.000 0.482 260 G N 3.374 112.376 108.800 0.336 0.000 2.524 260 G HA2 0.599 4.559 3.960 -0.000 0.000 0.310 260 G HA3 0.599 4.559 3.960 -0.000 0.000 0.310 260 G C -1.288 173.698 174.900 0.143 0.000 1.279 260 G CA -0.511 44.810 45.100 0.368 0.000 0.974 260 G HN 0.538 nan 8.290 nan 0.000 0.484 261 V N 2.765 122.698 119.914 0.032 0.000 2.347 261 V HA 0.243 4.363 4.120 -0.000 0.000 0.280 261 V C 0.222 176.254 176.094 -0.104 0.000 1.021 261 V CA -0.748 61.465 62.300 -0.145 0.000 0.847 261 V CB 1.133 32.720 31.823 -0.394 0.000 0.990 261 V HN 0.715 nan 8.190 nan 0.000 0.444 262 L N 6.006 127.163 121.223 -0.110 0.000 2.534 262 L HA 0.267 4.606 4.340 -0.000 0.000 0.271 262 L C 0.379 177.129 176.870 -0.201 0.000 1.178 262 L CA 1.346 56.112 54.840 -0.123 0.000 0.907 262 L CB 0.444 42.479 42.059 -0.040 0.000 1.164 262 L HN 0.732 nan 8.230 nan 0.000 0.482 263 S N 3.517 119.040 115.700 -0.295 0.000 2.568 263 S HA 0.884 5.354 4.470 -0.000 0.000 0.293 263 S C -0.667 173.660 174.600 -0.455 0.000 1.089 263 S CA -0.385 57.536 58.200 -0.466 0.000 0.945 263 S CB 1.852 64.554 63.200 -0.829 0.000 1.077 263 S HN 0.892 nan 8.310 nan 0.000 0.485 264 A N 1.457 124.023 122.820 -0.424 0.000 2.285 264 A HA 0.768 5.087 4.320 -0.000 0.000 0.310 264 A C 0.177 177.809 177.584 0.081 0.000 1.266 264 A CA -0.607 51.163 52.037 -0.445 0.000 0.832 264 A CB 0.382 18.942 19.000 -0.734 0.000 1.163 264 A HN 0.891 nan 8.150 nan 0.000 0.499 265 G N 1.242 110.228 108.800 0.310 0.000 2.420 265 G HA2 0.586 4.546 3.960 -0.000 0.000 0.331 265 G HA3 0.586 4.546 3.960 -0.000 0.000 0.331 265 G C -0.638 174.346 174.900 0.140 0.000 1.168 265 G CA -0.624 44.678 45.100 0.337 0.000 0.936 265 G HN 0.667 nan 8.290 nan 0.000 0.479 266 I N 1.886 122.542 120.570 0.143 0.000 2.331 266 I HA 0.115 4.284 4.170 -0.000 0.000 0.292 266 I C 0.275 176.450 176.117 0.096 0.000 0.998 266 I CA -0.893 60.477 61.300 0.117 0.000 1.267 266 I CB 1.375 39.457 38.000 0.136 0.000 1.386 266 I HN 0.368 nan 8.210 nan 0.000 0.476 267 N N 4.490 123.250 118.700 0.100 0.000 2.357 267 N HA -0.027 4.713 4.740 -0.000 0.000 0.257 267 N C 0.822 176.355 175.510 0.038 0.000 1.250 267 N CA 0.385 53.501 53.050 0.110 0.000 0.862 267 N CB 1.429 39.931 38.487 0.025 0.000 1.066 267 N HN 0.804 nan 8.380 nan 0.000 0.468 268 A N 4.121 126.953 122.820 0.020 0.000 1.930 268 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 268 A C 1.765 179.334 177.584 -0.025 0.000 1.175 268 A CA 1.705 53.743 52.037 0.003 0.000 0.627 268 A CB -0.525 18.473 19.000 -0.002 0.000 0.815 268 A HN 0.755 nan 8.150 nan 0.000 0.443 269 A N -0.507 122.273 122.820 -0.065 0.000 2.276 269 A HA 0.363 4.683 4.320 -0.000 0.000 0.212 269 A C 1.139 178.686 177.584 -0.063 0.000 1.230 269 A CA 0.633 52.625 52.037 -0.075 0.000 0.844 269 A CB -0.592 18.337 19.000 -0.119 0.000 0.860 269 A HN 0.367 nan 8.150 nan 0.000 0.486 270 S N 0.824 116.499 115.700 -0.040 0.000 2.513 270 S HA 0.403 4.873 4.470 -0.000 0.000 0.276 270 S C -1.299 173.294 174.600 -0.011 0.000 1.254 270 S CA -1.223 56.960 58.200 -0.029 0.000 1.053 270 S CB 0.957 64.151 63.200 -0.010 0.000 0.958 270 S HN 0.324 nan 8.310 nan 0.000 0.491 271 P HA 0.149 nan 4.420 nan 0.000 0.251 271 P C -0.307 176.999 177.300 0.009 0.000 1.223 271 P CA 0.251 63.348 63.100 -0.004 0.000 0.796 271 P CB -0.137 31.556 31.700 -0.012 0.000 1.068 272 N N 0.079 118.787 118.700 0.013 0.000 2.320 272 N HA 0.128 4.868 4.740 -0.000 0.000 0.237 272 N C 1.216 176.755 175.510 0.048 0.000 1.129 272 N CA -0.254 52.814 53.050 0.030 0.000 0.854 272 N CB 0.079 38.582 38.487 0.026 0.000 1.083 272 N HN 0.030 nan 8.380 nan 0.000 0.504 273 K N 0.741 121.169 120.400 0.046 0.000 2.074 273 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 273 K C 1.165 177.812 176.600 0.079 0.000 1.048 273 K CA 1.048 57.373 56.287 0.064 0.000 0.926 273 K CB 0.078 32.611 32.500 0.055 0.000 0.713 273 K HN 0.270 nan 8.250 nan 0.000 0.444 274 E N 0.773 121.015 120.200 0.070 0.000 2.208 274 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 274 E C 2.048 178.709 176.600 0.102 0.000 0.988 274 E CA 0.694 57.141 56.400 0.078 0.000 0.828 274 E CB 0.002 29.740 29.700 0.062 0.000 0.763 274 E HN 0.342 nan 8.360 nan 0.000 0.478 275 L N 0.146 121.435 121.223 0.110 0.000 2.131 275 L HA -0.067 4.273 4.340 -0.000 0.000 0.206 275 L C 2.451 179.403 176.870 0.137 0.000 1.087 275 L CA 0.833 55.775 54.840 0.169 0.000 0.767 275 L CB -0.373 41.784 42.059 0.164 0.000 0.917 275 L HN 0.048 nan 8.230 nan 0.000 0.441 276 A N 0.277 123.157 122.820 0.099 0.000 1.883 276 A HA -0.286 4.033 4.320 -0.000 0.000 0.217 276 A C 2.352 179.990 177.584 0.090 0.000 1.186 276 A CA 2.107 54.207 52.037 0.104 0.000 0.624 276 A CB -0.517 18.556 19.000 0.121 0.000 0.822 276 A HN 0.330 nan 8.150 nan 0.000 0.444 277 K N -0.702 119.758 120.400 0.099 0.000 2.074 277 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 277 K C 1.835 178.425 176.600 -0.017 0.000 1.048 277 K CA 1.701 58.030 56.287 0.070 0.000 0.926 277 K CB -0.133 32.432 32.500 0.109 0.000 0.713 277 K HN 0.389 nan 8.250 nan 0.000 0.444 278 E N 0.059 120.299 120.200 0.068 0.000 2.106 278 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 278 E C 1.756 178.440 176.600 0.140 0.000 0.984 278 E CA 0.811 57.298 56.400 0.145 0.000 0.806 278 E CB -0.288 29.590 29.700 0.297 0.000 0.750 278 E HN 0.355 nan 8.360 nan 0.000 0.458 279 F N 1.346 121.111 119.950 -0.309 0.000 2.113 279 F HA -0.112 4.415 4.527 -0.000 0.000 0.297 279 F C 2.056 177.724 175.800 -0.220 0.000 1.103 279 F CA 1.082 58.709 58.000 -0.621 0.000 1.248 279 F CB -0.452 37.950 39.000 -0.996 0.000 0.999 279 F HN -0.091 nan 8.300 nan 0.000 0.475 280 L N 0.113 121.042 121.223 -0.489 0.000 2.005 280 L HA -0.174 4.165 4.340 -0.000 0.000 0.207 280 L C 2.510 179.035 176.870 -0.575 0.000 1.072 280 L CA 1.815 56.267 54.840 -0.646 0.000 0.744 280 L CB -0.808 40.852 42.059 -0.665 0.000 0.895 280 L HN 0.133 nan 8.230 nan 0.000 0.433 281 E N -0.167 119.693 120.200 -0.567 0.000 2.072 281 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 281 E C 1.398 177.792 176.600 -0.343 0.000 0.982 281 E CA 0.910 56.918 56.400 -0.654 0.000 0.803 281 E CB -0.008 29.206 29.700 -0.810 0.000 0.755 281 E HN 0.467 nan 8.360 nan 0.000 0.453 282 N N -1.029 117.578 118.700 -0.155 0.000 2.205 282 N HA 0.043 4.782 4.740 -0.000 0.000 0.201 282 N C 0.502 175.843 175.510 -0.283 0.000 1.128 282 N CA 0.399 53.373 53.050 -0.126 0.000 0.867 282 N CB 0.606 39.068 38.487 -0.042 0.000 0.996 282 N HN 0.183 nan 8.380 nan 0.000 0.503 283 Y N -0.506 119.701 120.300 -0.155 0.000 2.736 283 Y HA 0.200 4.749 4.550 -0.001 0.000 0.272 283 Y C 1.746 177.508 175.900 -0.229 0.000 1.118 283 Y CA -0.249 57.785 58.100 -0.109 0.000 1.248 283 Y CB -0.176 38.314 38.460 0.050 0.000 1.437 283 Y HN -0.144 nan 8.280 nan 0.000 0.481 284 L N -0.064 120.952 121.223 -0.346 0.000 2.022 284 L HA 0.084 4.424 4.340 -0.000 0.000 0.204 284 L C 0.713 177.488 176.870 -0.159 0.000 1.076 284 L CA 1.552 56.194 54.840 -0.331 0.000 0.749 284 L CB -0.678 41.040 42.059 -0.568 0.000 0.903 284 L HN 0.056 nan 8.230 nan 0.000 0.439 285 L N 1.423 122.557 121.223 -0.149 0.000 2.544 285 L HA 0.162 4.501 4.340 -0.000 0.000 0.240 285 L C -0.271 176.613 176.870 0.023 0.000 1.421 285 L CA 0.582 55.412 54.840 -0.015 0.000 1.206 285 L CB -1.712 40.416 42.059 0.114 0.000 1.463 285 L HN 0.279 nan 8.230 nan 0.000 0.437 286 T N -2.935 111.596 114.554 -0.040 0.000 2.865 286 T HA 0.236 4.586 4.350 -0.000 0.000 0.294 286 T C 0.552 175.181 174.700 -0.118 0.000 1.119 286 T CA -0.653 61.414 62.100 -0.054 0.000 1.007 286 T CB 1.794 70.608 68.868 -0.091 0.000 1.225 286 T HN 0.058 nan 8.240 nan 0.000 0.515 287 D N 0.598 120.916 120.400 -0.136 0.000 2.144 287 D HA -0.059 4.581 4.640 -0.000 0.000 0.199 287 D C 1.675 177.711 176.300 -0.440 0.000 0.984 287 D CA 1.199 55.019 54.000 -0.301 0.000 0.834 287 D CB 0.103 40.820 40.800 -0.139 0.000 0.955 287 D HN 0.535 nan 8.370 nan 0.000 0.465 288 E N 0.028 120.087 120.200 -0.234 0.000 2.107 288 E HA 0.041 4.391 4.350 -0.000 0.000 0.191 288 E C 2.237 178.746 176.600 -0.152 0.000 0.982 288 E CA 1.051 57.344 56.400 -0.179 0.000 0.809 288 E CB -0.554 29.088 29.700 -0.097 0.000 0.756 288 E HN 0.298 nan 8.360 nan 0.000 0.459 289 G N 0.768 109.490 108.800 -0.130 0.000 2.404 289 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.215 289 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.215 289 G C 1.519 176.375 174.900 -0.074 0.000 1.174 289 G CA 0.497 45.554 45.100 -0.071 0.000 0.780 289 G HN 0.140 nan 8.290 nan 0.000 0.537 290 L N 0.108 121.251 121.223 -0.133 0.000 2.093 290 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 290 L C 2.718 179.558 176.870 -0.050 0.000 1.085 290 L CA 1.303 56.114 54.840 -0.048 0.000 0.755 290 L CB -0.362 41.726 42.059 0.049 0.000 0.904 290 L HN 0.359 nan 8.230 nan 0.000 0.435 291 E N 0.681 120.681 120.200 -0.333 0.000 2.051 291 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 291 E C 2.246 178.850 176.600 0.007 0.000 0.991 291 E CA 1.310 57.614 56.400 -0.160 0.000 0.799 291 E CB -0.002 29.527 29.700 -0.285 0.000 0.748 291 E HN 0.432 nan 8.360 nan 0.000 0.449 292 A N 0.427 123.234 122.820 -0.021 0.000 1.892 292 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 292 A C 2.403 180.008 177.584 0.036 0.000 1.188 292 A CA 1.820 53.867 52.037 0.017 0.000 0.631 292 A CB -0.730 18.284 19.000 0.023 0.000 0.822 292 A HN 0.246 nan 8.150 nan 0.000 0.447 293 V N 0.241 120.183 119.914 0.046 0.000 2.323 293 V HA -0.208 3.912 4.120 -0.000 0.000 0.244 293 V C 2.348 178.490 176.094 0.079 0.000 1.041 293 V CA 2.152 64.485 62.300 0.054 0.000 1.025 293 V CB -1.136 30.727 31.823 0.066 0.000 0.656 293 V HN 0.714 nan 8.190 nan 0.000 0.451 294 N N 0.386 119.163 118.700 0.129 0.000 2.149 294 N HA -0.211 4.529 4.740 -0.000 0.000 0.188 294 N C 1.751 177.347 175.510 0.142 0.000 1.019 294 N CA 1.463 54.612 53.050 0.166 0.000 0.857 294 N CB -0.163 38.494 38.487 0.284 0.000 0.997 294 N HN 0.386 nan 8.380 nan 0.000 0.426 295 K N -0.267 120.207 120.400 0.123 0.000 2.147 295 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 295 K C 1.369 178.014 176.600 0.075 0.000 1.049 295 K CA 1.290 57.638 56.287 0.102 0.000 0.936 295 K CB -0.096 32.452 32.500 0.080 0.000 0.722 295 K HN 0.276 nan 8.250 nan 0.000 0.446 296 D N 0.218 120.647 120.400 0.048 0.000 2.110 296 D HA -0.028 4.612 4.640 -0.000 0.000 0.202 296 D C -0.321 176.000 176.300 0.035 0.000 0.975 296 D CA 1.232 55.239 54.000 0.011 0.000 0.839 296 D CB 0.438 41.212 40.800 -0.044 0.000 0.996 296 D HN -0.098 nan 8.370 nan 0.000 0.464 297 K N -0.263 120.171 120.400 0.056 0.000 2.656 297 K HA 0.310 4.630 4.320 -0.000 0.000 0.253 297 K C -2.740 173.906 176.600 0.077 0.000 1.002 297 K CA -1.711 54.624 56.287 0.081 0.000 0.880 297 K CB 2.782 35.339 32.500 0.094 0.000 1.232 297 K HN -0.121 nan 8.250 nan 0.000 0.456 298 P HA -0.098 nan 4.420 nan 0.000 0.259 298 P C 0.236 177.511 177.300 -0.041 0.000 1.163 298 P CA 0.453 63.552 63.100 -0.001 0.000 0.760 298 P CB 0.515 32.138 31.700 -0.128 0.000 0.762 299 L N 2.225 123.465 121.223 0.029 0.000 2.270 299 L HA 0.126 4.466 4.340 -0.000 0.000 0.210 299 L C 1.626 178.507 176.870 0.017 0.000 1.104 299 L CA 1.267 56.139 54.840 0.052 0.000 0.804 299 L CB -0.718 41.396 42.059 0.092 0.000 0.937 299 L HN 0.756 nan 8.230 nan 0.000 0.450 300 G N -0.325 108.457 108.800 -0.030 0.000 2.545 300 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.211 300 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.211 300 G C -0.525 174.404 174.900 0.048 0.000 1.167 300 G CA -0.277 44.816 45.100 -0.012 0.000 1.151 300 G HN 0.314 nan 8.290 nan 0.000 0.581 301 A N 0.933 123.782 122.820 0.048 0.000 2.582 301 A HA 0.745 5.064 4.320 -0.000 0.000 0.336 301 A C 0.839 178.435 177.584 0.020 0.000 1.445 301 A CA 0.510 52.567 52.037 0.033 0.000 0.997 301 A CB -0.255 18.766 19.000 0.035 0.000 1.148 301 A HN 2.264 nan 8.150 nan 0.000 0.514 302 V N 0.426 120.353 119.914 0.022 0.000 2.928 302 V HA 0.288 4.408 4.120 -0.000 0.000 0.307 302 V C 1.316 177.436 176.094 0.044 0.000 1.105 302 V CA 0.568 62.894 62.300 0.042 0.000 1.223 302 V CB 0.017 31.904 31.823 0.106 0.000 0.930 302 V HN 1.023 nan 8.190 nan 0.000 0.499 303 A N 3.768 126.578 122.820 -0.016 0.000 1.968 303 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 303 A C 1.258 178.841 177.584 -0.002 0.000 1.169 303 A CA 0.703 52.706 52.037 -0.057 0.000 0.638 303 A CB -0.440 18.403 19.000 -0.261 0.000 0.812 303 A HN 1.071 nan 8.150 nan 0.000 0.446 304 L N 1.161 122.379 121.223 -0.008 0.000 2.597 304 L HA 0.072 4.411 4.340 -0.000 0.000 0.271 304 L C 1.099 177.989 176.870 0.032 0.000 1.157 304 L CA 0.431 55.264 54.840 -0.011 0.000 0.928 304 L CB 0.104 42.193 42.059 0.050 0.000 1.216 304 L HN 0.291 nan 8.230 nan 0.000 0.481 305 K N 1.865 122.215 120.400 -0.083 0.000 2.152 305 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 305 K C 1.871 178.475 176.600 0.006 0.000 1.048 305 K CA 1.633 57.855 56.287 -0.108 0.000 0.933 305 K CB -0.069 32.229 32.500 -0.337 0.000 0.721 305 K HN 0.790 nan 8.250 nan 0.000 0.447 306 S N 0.612 116.325 115.700 0.023 0.000 2.359 306 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 306 S C 1.764 176.455 174.600 0.153 0.000 1.035 306 S CA 1.270 59.511 58.200 0.068 0.000 1.018 306 S CB -0.404 62.830 63.200 0.058 0.000 0.876 306 S HN 0.339 nan 8.310 nan 0.000 0.448 307 Y N 1.941 122.253 120.300 0.020 0.000 2.475 307 Y HA 0.169 4.719 4.550 -0.001 0.000 0.289 307 Y C 2.342 178.276 175.900 0.056 0.000 1.121 307 Y CA 0.412 58.533 58.100 0.035 0.000 1.257 307 Y CB -0.320 38.159 38.460 0.031 0.000 1.026 307 Y HN 0.234 nan 8.280 nan 0.000 0.555 308 E N 0.396 120.622 120.200 0.044 0.000 2.106 308 E HA -0.223 4.126 4.350 -0.000 0.000 0.192 308 E C 1.463 178.063 176.600 0.000 0.000 0.984 308 E CA 1.339 57.739 56.400 -0.000 0.000 0.806 308 E CB 0.187 29.982 29.700 0.158 0.000 0.750 308 E HN 0.416 nan 8.360 nan 0.000 0.458 309 E N 0.570 120.796 120.200 0.043 0.000 2.204 309 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 309 E C 1.856 178.462 176.600 0.010 0.000 0.990 309 E CA 0.856 57.279 56.400 0.040 0.000 0.821 309 E CB 0.063 29.794 29.700 0.052 0.000 0.750 309 E HN 0.287 nan 8.360 nan 0.000 0.477 310 E N -0.408 119.786 120.200 -0.010 0.000 2.076 310 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 310 E C 1.809 178.365 176.600 -0.074 0.000 0.979 310 E CA 0.437 56.829 56.400 -0.013 0.000 0.807 310 E CB -0.150 29.580 29.700 0.049 0.000 0.761 310 E HN 0.199 nan 8.360 nan 0.000 0.454 311 L N 1.038 122.152 121.223 -0.182 0.000 2.456 311 L HA -0.007 4.333 4.340 -0.000 0.000 0.224 311 L C 2.149 178.981 176.870 -0.063 0.000 1.148 311 L CA 0.827 55.566 54.840 -0.168 0.000 0.825 311 L CB -0.761 41.130 42.059 -0.281 0.000 0.937 311 L HN 0.011 nan 8.230 nan 0.000 0.450 312 A N -1.082 121.715 122.820 -0.039 0.000 1.972 312 A HA -0.151 4.168 4.320 -0.000 0.000 0.219 312 A C 2.104 179.681 177.584 -0.013 0.000 1.169 312 A CA 1.152 53.183 52.037 -0.011 0.000 0.635 312 A CB -0.289 18.716 19.000 0.008 0.000 0.810 312 A HN 0.212 nan 8.150 nan 0.000 0.446 313 K N 0.687 121.077 120.400 -0.017 0.000 2.504 313 K HA -0.030 4.290 4.320 -0.000 0.000 0.195 313 K C -0.132 176.448 176.600 -0.033 0.000 1.036 313 K CA 0.157 56.432 56.287 -0.020 0.000 0.984 313 K CB -0.345 32.146 32.500 -0.014 0.000 0.788 313 K HN 0.434 nan 8.250 nan 0.000 0.488 314 D N 2.094 122.473 120.400 -0.035 0.000 2.325 314 D HA 0.033 4.673 4.640 -0.000 0.000 0.251 314 D C -1.435 174.815 176.300 -0.083 0.000 1.196 314 D CA -2.194 51.770 54.000 -0.059 0.000 0.866 314 D CB 1.387 42.167 40.800 -0.034 0.000 1.101 314 D HN -0.070 nan 8.370 nan 0.000 0.476 315 P HA -0.137 nan 4.420 nan 0.000 0.221 315 P C 0.955 178.157 177.300 -0.164 0.000 1.145 315 P CA 0.828 63.855 63.100 -0.123 0.000 0.795 315 P CB 0.492 32.110 31.700 -0.137 0.000 0.775 316 R N -0.642 119.693 120.500 -0.275 0.000 2.073 316 R HA 0.030 4.370 4.340 -0.000 0.000 0.229 316 R C 2.451 178.671 176.300 -0.132 0.000 1.120 316 R CA 0.857 56.699 56.100 -0.431 0.000 0.967 316 R CB -0.548 29.095 30.300 -1.094 0.000 0.862 316 R HN 0.167 nan 8.270 nan 0.000 0.436 317 I N 1.088 121.656 120.570 -0.004 0.000 2.315 317 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 317 I C 2.506 178.667 176.117 0.075 0.000 1.117 317 I CA 1.141 62.533 61.300 0.153 0.000 1.404 317 I CB -1.258 36.811 38.000 0.115 0.000 1.071 317 I HN 0.137 nan 8.210 nan 0.000 0.419 318 A N 1.179 124.006 122.820 0.013 0.000 1.877 318 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 318 A C 2.611 180.202 177.584 0.011 0.000 1.186 318 A CA 2.085 54.123 52.037 0.002 0.000 0.620 318 A CB -0.775 18.212 19.000 -0.021 0.000 0.822 318 A HN 0.406 nan 8.150 nan 0.000 0.443 319 A N -1.001 121.823 122.820 0.007 0.000 1.902 319 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 319 A C 2.297 179.915 177.584 0.058 0.000 1.181 319 A CA 2.342 54.391 52.037 0.020 0.000 0.623 319 A CB -1.399 17.606 19.000 0.008 0.000 0.818 319 A HN 0.438 nan 8.150 nan 0.000 0.443 320 T N 0.111 114.731 114.554 0.110 0.000 2.759 320 T HA -0.177 4.172 4.350 -0.000 0.000 0.269 320 T C 1.945 176.694 174.700 0.082 0.000 1.042 320 T CA 1.690 63.873 62.100 0.138 0.000 1.140 320 T CB -0.267 68.730 68.868 0.214 0.000 0.864 320 T HN 0.289 nan 8.240 nan 0.000 0.455 321 M N 0.876 120.510 119.600 0.057 0.000 2.132 321 M HA -0.015 4.465 4.480 -0.000 0.000 0.263 321 M C 2.354 178.658 176.300 0.007 0.000 1.065 321 M CA 1.371 56.684 55.300 0.021 0.000 1.122 321 M CB -1.049 31.553 32.600 0.003 0.000 1.365 321 M HN 0.360 nan 8.290 nan 0.000 0.411 322 E N 0.238 120.444 120.200 0.010 0.000 2.077 322 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 322 E C 1.802 178.408 176.600 0.010 0.000 0.989 322 E CA 1.032 57.433 56.400 0.002 0.000 0.800 322 E CB 0.115 29.815 29.700 -0.001 0.000 0.746 322 E HN 0.445 nan 8.360 nan 0.000 0.452 323 N N 0.045 118.760 118.700 0.026 0.000 2.188 323 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 323 N C 1.676 177.211 175.510 0.042 0.000 1.018 323 N CA 1.117 54.187 53.050 0.034 0.000 0.858 323 N CB -0.107 38.408 38.487 0.046 0.000 0.989 323 N HN 0.199 nan 8.380 nan 0.000 0.426 324 A N 1.165 124.011 122.820 0.044 0.000 1.969 324 A HA -0.104 4.215 4.320 -0.000 0.000 0.218 324 A C 2.131 179.727 177.584 0.019 0.000 1.169 324 A CA 0.981 53.048 52.037 0.050 0.000 0.635 324 A CB -0.197 18.833 19.000 0.048 0.000 0.810 324 A HN 0.177 nan 8.150 nan 0.000 0.445 325 Q N 0.107 119.902 119.800 -0.009 0.000 2.119 325 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 325 Q C 1.728 177.724 176.000 -0.008 0.000 0.972 325 Q CA 1.438 57.222 55.803 -0.031 0.000 0.847 325 Q CB -0.290 28.423 28.738 -0.042 0.000 0.903 325 Q HN 0.709 nan 8.270 nan 0.000 0.433 326 K N -0.034 120.371 120.400 0.007 0.000 2.288 326 K HA 0.019 4.339 4.320 -0.000 0.000 0.201 326 K C 1.257 177.874 176.600 0.028 0.000 1.048 326 K CA 0.668 56.962 56.287 0.012 0.000 0.956 326 K CB 0.090 32.597 32.500 0.011 0.000 0.746 326 K HN 0.106 nan 8.250 nan 0.000 0.461 327 G N 1.585 110.417 108.800 0.052 0.000 2.543 327 G HA2 0.238 4.198 3.960 -0.000 0.000 0.267 327 G HA3 0.238 4.198 3.960 -0.000 0.000 0.267 327 G C -0.946 174.027 174.900 0.123 0.000 1.406 327 G CA -0.474 44.682 45.100 0.094 0.000 1.048 327 G HN 0.241 nan 8.290 nan 0.000 0.548 328 E N -1.418 118.913 120.200 0.218 0.000 2.308 328 E HA 0.449 4.799 4.350 -0.000 0.000 0.275 328 E C -0.958 175.880 176.600 0.396 0.000 0.890 328 E CA -0.887 55.669 56.400 0.259 0.000 0.754 328 E CB 1.852 31.709 29.700 0.261 0.000 1.207 328 E HN 0.327 nan 8.360 nan 0.000 0.426 329 I N 3.915 124.652 120.570 0.279 0.000 2.668 329 I HA -0.032 4.138 4.170 -0.000 0.000 0.285 329 I C 0.906 177.204 176.117 0.301 0.000 1.168 329 I CA 0.084 61.554 61.300 0.284 0.000 1.424 329 I CB 0.252 38.362 38.000 0.183 0.000 1.377 329 I HN 0.597 nan 8.210 nan 0.000 0.560 330 M N 8.886 128.603 119.600 0.194 0.000 2.239 330 M HA 0.345 4.825 4.480 -0.000 0.000 0.348 330 M C -2.376 173.860 176.300 -0.106 0.000 1.239 330 M CA -1.529 53.572 55.300 -0.332 0.000 1.114 330 M CB -0.222 31.902 32.600 -0.793 0.000 1.641 330 M HN 0.205 nan 8.290 nan 0.000 0.453 331 P HA 0.048 nan 4.420 nan 0.000 0.269 331 P C -1.032 176.177 177.300 -0.152 0.000 1.215 331 P CA 0.054 63.037 63.100 -0.195 0.000 0.780 331 P CB 0.226 31.500 31.700 -0.710 0.000 0.898 332 N N 0.879 119.579 118.700 -0.000 0.000 2.275 332 N HA 0.152 4.892 4.740 -0.000 0.000 0.236 332 N C 0.782 176.324 175.510 0.054 0.000 1.154 332 N CA -0.602 52.457 53.050 0.015 0.000 0.866 332 N CB -0.391 38.171 38.487 0.125 0.000 1.093 332 N HN 0.350 nan 8.380 nan 0.000 0.515 333 I N -3.230 117.343 120.570 0.005 0.000 2.938 333 I HA 0.271 4.441 4.170 -0.000 0.000 0.285 333 I C -1.617 174.485 176.117 -0.026 0.000 1.182 333 I CA -1.767 59.555 61.300 0.037 0.000 1.388 333 I CB 0.589 38.522 38.000 -0.111 0.000 1.390 333 I HN -0.200 nan 8.210 nan 0.000 0.600 334 P HA -0.162 nan 4.420 nan 0.000 0.219 334 P C 0.995 178.276 177.300 -0.031 0.000 1.146 334 P CA 1.404 64.477 63.100 -0.045 0.000 0.808 334 P CB 0.042 31.740 31.700 -0.003 0.000 0.779 335 Q N -1.965 117.805 119.800 -0.051 0.000 2.436 335 Q HA 0.002 4.342 4.340 -0.000 0.000 0.209 335 Q C 1.882 177.966 176.000 0.140 0.000 0.965 335 Q CA 0.890 56.695 55.803 0.003 0.000 0.910 335 Q CB -0.788 27.872 28.738 -0.129 0.000 0.980 335 Q HN 0.220 nan 8.270 nan 0.000 0.491 336 M N -0.369 119.296 119.600 0.109 0.000 2.144 336 M HA -0.178 4.301 4.480 -0.000 0.000 0.260 336 M C 2.101 178.607 176.300 0.344 0.000 1.067 336 M CA 1.441 56.881 55.300 0.234 0.000 1.095 336 M CB -1.172 31.513 32.600 0.143 0.000 1.365 336 M HN 0.288 nan 8.290 nan 0.000 0.406 337 S N 0.365 116.192 115.700 0.213 0.000 2.348 337 S HA -0.090 4.380 4.470 -0.000 0.000 0.221 337 S C 2.027 176.764 174.600 0.227 0.000 1.033 337 S CA 1.661 59.979 58.200 0.196 0.000 1.010 337 S CB -0.162 63.075 63.200 0.061 0.000 0.891 337 S HN 0.505 nan 8.310 nan 0.000 0.442 338 A N 0.556 123.484 122.820 0.180 0.000 1.972 338 A HA 0.028 4.347 4.320 -0.000 0.000 0.219 338 A C 1.977 179.722 177.584 0.267 0.000 1.169 338 A CA 1.606 53.748 52.037 0.176 0.000 0.635 338 A CB -0.996 18.081 19.000 0.128 0.000 0.810 338 A HN 0.723 nan 8.150 nan 0.000 0.446 339 F N -0.802 119.228 119.950 0.134 0.000 2.051 339 F HA -0.144 4.383 4.527 -0.000 0.000 0.296 339 F C 1.966 177.777 175.800 0.018 0.000 1.122 339 F CA 1.471 59.478 58.000 0.012 0.000 1.201 339 F CB -0.867 38.062 39.000 -0.118 0.000 0.978 339 F HN 0.355 nan 8.300 nan 0.000 0.472 340 W N -0.957 120.117 121.300 -0.376 0.000 2.350 340 W HA -0.250 4.410 4.660 -0.000 0.000 0.289 340 W C 2.464 178.878 176.519 -0.175 0.000 1.215 340 W CA 1.586 58.675 57.345 -0.426 0.000 1.236 340 W CB -0.802 28.578 29.460 -0.133 0.000 1.130 340 W HN 0.260 nan 8.180 nan 0.000 0.541 341 Y N 0.674 121.026 120.300 0.088 0.000 2.184 341 Y HA -0.138 4.411 4.550 -0.000 0.000 0.290 341 Y C 2.333 178.244 175.900 0.019 0.000 1.129 341 Y CA 1.997 60.136 58.100 0.064 0.000 1.144 341 Y CB -0.856 37.645 38.460 0.067 0.000 0.995 341 Y HN -0.108 nan 8.280 nan 0.000 0.513 342 A N -0.455 122.483 122.820 0.196 0.000 1.883 342 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 342 A C 2.284 179.847 177.584 -0.035 0.000 1.186 342 A CA 2.281 54.379 52.037 0.102 0.000 0.624 342 A CB -1.358 17.718 19.000 0.127 0.000 0.822 342 A HN 0.342 nan 8.150 nan 0.000 0.444 343 V N 0.120 119.951 119.914 -0.138 0.000 2.548 343 V HA -0.207 3.912 4.120 -0.000 0.000 0.249 343 V C 2.619 178.694 176.094 -0.033 0.000 1.055 343 V CA 2.040 64.269 62.300 -0.117 0.000 1.065 343 V CB -0.843 30.790 31.823 -0.316 0.000 0.681 343 V HN 0.697 nan 8.190 nan 0.000 0.462 344 R N 0.403 120.877 120.500 -0.043 0.000 2.070 344 R HA -0.185 4.154 4.340 -0.000 0.000 0.233 344 R C 2.270 178.508 176.300 -0.103 0.000 1.137 344 R CA 2.333 58.410 56.100 -0.038 0.000 0.945 344 R CB -0.627 29.620 30.300 -0.088 0.000 0.845 344 R HN 0.520 nan 8.270 nan 0.000 0.430 345 T N 0.775 115.202 114.554 -0.211 0.000 2.788 345 T HA -0.063 4.287 4.350 -0.000 0.000 0.268 345 T C 1.894 176.547 174.700 -0.078 0.000 1.044 345 T CA 1.249 63.238 62.100 -0.185 0.000 1.139 345 T CB -0.284 68.435 68.868 -0.248 0.000 0.867 345 T HN 0.476 nan 8.240 nan 0.000 0.454 346 A N 1.220 124.012 122.820 -0.048 0.000 1.858 346 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 346 A C 2.610 180.191 177.584 -0.005 0.000 1.190 346 A CA 1.373 53.401 52.037 -0.014 0.000 0.617 346 A CB -1.089 17.913 19.000 0.003 0.000 0.827 346 A HN 0.335 nan 8.150 nan 0.000 0.443 347 V N 0.450 120.369 119.914 0.008 0.000 2.287 347 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 347 V C 2.428 178.525 176.094 0.004 0.000 1.053 347 V CA 2.168 64.481 62.300 0.022 0.000 1.027 347 V CB -0.740 31.121 31.823 0.064 0.000 0.646 347 V HN 0.572 nan 8.190 nan 0.000 0.447 348 I N 0.280 120.845 120.570 -0.008 0.000 2.353 348 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 348 I C 2.266 178.371 176.117 -0.019 0.000 1.119 348 I CA 1.272 62.562 61.300 -0.017 0.000 1.417 348 I CB -0.546 37.438 38.000 -0.027 0.000 1.078 348 I HN 0.336 nan 8.210 nan 0.000 0.421 349 N N 1.390 120.077 118.700 -0.021 0.000 2.142 349 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 349 N C 1.902 177.406 175.510 -0.011 0.000 1.023 349 N CA 1.589 54.629 53.050 -0.016 0.000 0.852 349 N CB -0.356 38.123 38.487 -0.014 0.000 0.998 349 N HN 0.329 nan 8.380 nan 0.000 0.424 350 A N 0.411 123.225 122.820 -0.009 0.000 1.930 350 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 350 A C 2.228 179.805 177.584 -0.011 0.000 1.175 350 A CA 1.665 53.697 52.037 -0.008 0.000 0.627 350 A CB -0.728 18.268 19.000 -0.006 0.000 0.815 350 A HN 0.299 nan 8.150 nan 0.000 0.443 351 A N -0.889 121.923 122.820 -0.014 0.000 1.968 351 A HA 0.039 4.358 4.320 -0.000 0.000 0.217 351 A C 2.239 179.811 177.584 -0.020 0.000 1.169 351 A CA 1.706 53.732 52.037 -0.019 0.000 0.638 351 A CB -0.505 18.481 19.000 -0.023 0.000 0.812 351 A HN 0.398 nan 8.150 nan 0.000 0.446 352 S N -1.668 114.021 115.700 -0.017 0.000 2.562 352 S HA 0.325 4.794 4.470 -0.000 0.000 0.221 352 S C 1.498 176.090 174.600 -0.014 0.000 0.975 352 S CA 0.863 59.053 58.200 -0.016 0.000 0.918 352 S CB 0.063 63.254 63.200 -0.015 0.000 0.772 352 S HN 1.530 nan 8.310 nan 0.000 0.531 353 G N 1.812 110.605 108.800 -0.012 0.000 2.179 353 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.260 353 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.260 353 G C 0.944 175.840 174.900 -0.007 0.000 0.977 353 G CA 0.660 45.754 45.100 -0.010 0.000 0.641 353 G HN 0.457 nan 8.290 nan 0.000 0.533 354 R N 0.362 120.858 120.500 -0.007 0.000 2.120 354 R HA 0.121 4.461 4.340 -0.000 0.000 0.234 354 R C 1.146 177.445 176.300 -0.002 0.000 1.123 354 R CA 2.178 58.275 56.100 -0.004 0.000 0.975 354 R CB -0.038 30.259 30.300 -0.005 0.000 0.866 354 R HN 0.600 nan 8.270 nan 0.000 0.446 355 Q N -1.158 118.641 119.800 -0.002 0.000 2.501 355 Q HA 0.263 4.603 4.340 -0.000 0.000 0.288 355 Q C -1.130 174.870 176.000 -0.000 0.000 1.051 355 Q CA -0.626 55.178 55.803 0.000 0.000 0.788 355 Q CB 2.260 30.999 28.738 0.002 0.000 1.469 355 Q HN 0.235 nan 8.270 nan 0.000 0.416 356 T N -2.468 112.087 114.554 0.002 0.000 2.882 356 T HA 0.232 4.582 4.350 -0.000 0.000 0.287 356 T C 1.344 176.045 174.700 0.002 0.000 1.014 356 T CA -0.685 61.417 62.100 0.002 0.000 1.049 356 T CB 0.754 69.625 68.868 0.004 0.000 1.001 356 T HN 0.344 nan 8.240 nan 0.000 0.525 357 V N 1.508 121.422 119.914 0.001 0.000 2.282 357 V HA -0.195 3.925 4.120 -0.000 0.000 0.249 357 V C 2.336 178.431 176.094 0.002 0.000 1.057 357 V CA 2.242 64.542 62.300 -0.000 0.000 1.032 357 V CB -1.087 30.736 31.823 0.000 0.000 0.645 357 V HN 0.896 nan 8.190 nan 0.000 0.447 358 D N -0.423 119.980 120.400 0.004 0.000 2.117 358 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 358 D C 2.258 178.562 176.300 0.007 0.000 0.987 358 D CA 1.463 55.466 54.000 0.005 0.000 0.829 358 D CB -0.131 40.674 40.800 0.007 0.000 0.961 358 D HN 0.638 nan 8.370 nan 0.000 0.460 359 E N 0.215 120.420 120.200 0.007 0.000 2.072 359 E HA -0.147 4.202 4.350 -0.000 0.000 0.191 359 E C 1.964 178.570 176.600 0.010 0.000 0.985 359 E CA 0.898 57.304 56.400 0.009 0.000 0.801 359 E CB -0.006 29.699 29.700 0.009 0.000 0.750 359 E HN 0.223 nan 8.360 nan 0.000 0.452 360 A N 1.454 124.278 122.820 0.007 0.000 1.845 360 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 360 A C 2.232 179.823 177.584 0.011 0.000 1.195 360 A CA 1.242 53.283 52.037 0.007 0.000 0.616 360 A CB -0.831 18.170 19.000 0.002 0.000 0.832 360 A HN 0.328 nan 8.150 nan 0.000 0.443 361 L N -0.185 121.043 121.223 0.008 0.000 2.265 361 L HA -0.179 4.161 4.340 -0.000 0.000 0.215 361 L C 2.620 179.497 176.870 0.012 0.000 1.117 361 L CA 1.591 56.436 54.840 0.010 0.000 0.782 361 L CB -0.471 41.588 42.059 -0.000 0.000 0.914 361 L HN 0.540 nan 8.230 nan 0.000 0.441 362 K N 0.493 120.900 120.400 0.012 0.000 2.057 362 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 362 K C 1.323 177.938 176.600 0.024 0.000 1.050 362 K CA 1.756 58.052 56.287 0.015 0.000 0.935 362 K CB -0.028 32.481 32.500 0.015 0.000 0.715 362 K HN 0.256 nan 8.250 nan 0.000 0.439 363 D N 0.163 120.580 120.400 0.027 0.000 2.219 363 D HA -0.076 4.564 4.640 -0.000 0.000 0.205 363 D C 1.656 177.985 176.300 0.049 0.000 0.970 363 D CA 1.126 55.149 54.000 0.038 0.000 0.851 363 D CB -0.270 40.551 40.800 0.035 0.000 0.943 363 D HN 0.497 nan 8.370 nan 0.000 0.488 364 G N -0.345 108.480 108.800 0.042 0.000 2.776 364 G HA2 0.016 3.976 3.960 -0.000 0.000 0.209 364 G HA3 0.016 3.976 3.960 -0.000 0.000 0.209 364 G C 0.599 175.535 174.900 0.061 0.000 1.145 364 G CA 0.139 45.271 45.100 0.053 0.000 0.791 364 G HN 0.122 nan 8.290 nan 0.000 0.530 365 S N 0.000 115.729 115.700 0.048 0.000 2.498 365 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 365 S CA 0.000 58.226 58.200 0.044 0.000 1.107 365 S CB 0.000 63.209 63.200 0.015 0.000 0.593 365 S HN 0.000 nan 8.310 nan 0.000 0.517