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 1v3h_1_A DATA FIRST_RESID 5 DATA SEQUENCE SNMLLNYVPV YVMLPLGVVN VDNVFEDPDG LKEQLLQLRA AGVDGVMVDV DATA SEQUENCE WWGIIELKGP KQYDWRAYRS LLQLVQECGL TLQAIMSFHQ CGGNVGDIVN DATA SEQUENCE IPIPQWVLDI GESNHDIFYT NRSGTRNKEY LTVGVDNEPI FHGRTAIEIY DATA SEQUENCE SDYMKSFREN MSDFLESGLI IDIEVGLGPA GQLRYPSYPQ SQGWEFPGIG DATA SEQUENCE EFQCYDKYLK ADFKAAVARA GHPEWELPDD AGKYNDVPES TGFFKSNGTY DATA SEQUENCE VTEKGKFFLT WYSNKLLNHG DQILDEANKA FLGCKVKLAI KVSGIHWWYK DATA SEQUENCE VENHAAELTA GYYNLNDRDG YRPIARMLSR HHAILNFTCL EMRDSEQPSD DATA SEQUENCE AKSGPQELVQ QVLSGGWRED IRVAGENALP RYDATAYNQI ILNARPQGVN DATA SEQUENCE NNGPPKLSMF GVTYLRLSDD LLQKSNFNIF KKFVLKMHAD QDYCANPQKY DATA SEQUENCE NHAITPLKPS APKIPIEVLL EATKPTLPFP WLPETDMKVD G 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.584 174.600 -0.027 0.000 1.055 5 S CA 0.000 58.182 58.200 -0.031 0.000 1.107 5 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 6 N N 1.873 120.558 118.700 -0.025 0.000 2.166 6 N HA 0.036 4.777 4.740 0.002 0.000 0.186 6 N C 1.512 177.008 175.510 -0.024 0.000 1.019 6 N CA 1.639 54.675 53.050 -0.023 0.000 0.856 6 N CB -0.461 38.011 38.487 -0.025 0.000 0.993 6 N HN 0.359 nan 8.380 nan 0.000 0.426 7 M N 0.426 120.010 119.600 -0.026 0.000 2.159 7 M HA -0.057 4.424 4.480 0.002 0.000 0.263 7 M C 1.991 178.282 176.300 -0.016 0.000 1.063 7 M CA 0.663 55.947 55.300 -0.027 0.000 1.110 7 M CB -0.934 31.648 32.600 -0.029 0.000 1.374 7 M HN 0.081 nan 8.290 nan 0.000 0.411 8 L N 0.361 121.574 121.223 -0.016 0.000 2.191 8 L HA -0.084 4.257 4.340 0.002 0.000 0.212 8 L C 1.953 178.826 176.870 0.005 0.000 1.103 8 L CA 1.424 56.254 54.840 -0.016 0.000 0.769 8 L CB -0.659 41.368 42.059 -0.052 0.000 0.908 8 L HN 0.234 nan 8.230 nan 0.000 0.438 9 L N -0.641 120.587 121.223 0.009 0.000 2.551 9 L HA -0.081 4.260 4.340 0.002 0.000 0.228 9 L C 1.522 178.409 176.870 0.029 0.000 1.153 9 L CA 0.401 55.261 54.840 0.033 0.000 0.851 9 L CB -0.480 41.587 42.059 0.014 0.000 0.959 9 L HN 0.383 nan 8.230 nan 0.000 0.451 10 N N -1.186 117.516 118.700 0.003 0.000 2.280 10 N HA -0.042 4.699 4.740 0.002 0.000 0.192 10 N C 0.128 175.616 175.510 -0.038 0.000 1.109 10 N CA -0.078 52.957 53.050 -0.025 0.000 0.855 10 N CB 0.490 38.948 38.487 -0.049 0.000 0.974 10 N HN 0.163 nan 8.380 nan 0.000 0.482 11 Y N 2.125 122.284 120.300 -0.234 0.000 2.632 11 Y HA 0.019 4.570 4.550 0.001 0.000 0.329 11 Y C -0.179 175.432 175.900 -0.481 0.000 1.174 11 Y CA 0.223 58.071 58.100 -0.420 0.000 1.469 11 Y CB 0.441 38.481 38.460 -0.700 0.000 1.242 11 Y HN -0.289 nan 8.280 nan 0.000 0.540 12 V N 9.633 129.332 119.914 -0.359 0.000 2.378 12 V HA 0.322 4.443 4.120 0.002 0.000 0.288 12 V C -2.102 173.768 176.094 -0.374 0.000 1.016 12 V CA -2.067 60.077 62.300 -0.261 0.000 0.840 12 V CB 1.447 33.184 31.823 -0.143 0.000 0.994 12 V HN 0.713 nan 8.190 nan 0.000 0.431 13 P HA 0.171 nan 4.420 nan 0.000 0.269 13 P C -0.808 176.255 177.300 -0.396 0.000 1.209 13 P CA 0.090 63.017 63.100 -0.288 0.000 0.776 13 P CB 1.433 33.029 31.700 -0.174 0.000 0.876 14 V N 3.962 123.584 119.914 -0.487 0.000 2.540 14 V HA 0.369 4.489 4.120 0.002 0.000 0.302 14 V C -0.448 175.369 176.094 -0.461 0.000 1.035 14 V CA -0.374 61.689 62.300 -0.396 0.000 0.873 14 V CB 1.003 32.566 31.823 -0.434 0.000 0.992 14 V HN 0.434 nan 8.190 nan 0.000 0.428 15 Y N 2.542 122.957 120.300 0.192 0.000 2.562 15 Y HA 0.786 5.337 4.550 0.001 0.000 0.343 15 Y C -0.100 175.972 175.900 0.288 0.000 1.025 15 Y CA -1.149 57.077 58.100 0.209 0.000 1.082 15 Y CB 2.150 40.713 38.460 0.172 0.000 1.264 15 Y HN 0.319 nan 8.280 nan 0.000 0.478 16 V N 3.009 123.173 119.914 0.417 0.000 2.588 16 V HA 0.343 4.464 4.120 0.002 0.000 0.304 16 V C -0.308 175.948 176.094 0.269 0.000 1.042 16 V CA -1.125 61.404 62.300 0.381 0.000 0.877 16 V CB 1.708 33.729 31.823 0.330 0.000 0.996 16 V HN 0.730 nan 8.190 nan 0.000 0.425 17 M N 4.899 124.635 119.600 0.227 0.000 2.228 17 M HA 0.350 4.831 4.480 0.002 0.000 0.351 17 M C -0.276 176.101 176.300 0.129 0.000 1.233 17 M CA 0.150 55.535 55.300 0.143 0.000 1.129 17 M CB 0.459 33.116 32.600 0.095 0.000 1.604 17 M HN 0.435 nan 8.290 nan 0.000 0.457 18 L N 3.743 125.030 121.223 0.107 0.000 2.466 18 L HA 0.327 4.668 4.340 0.002 0.000 0.257 18 L C -2.046 174.886 176.870 0.103 0.000 1.189 18 L CA -1.995 52.904 54.840 0.098 0.000 0.813 18 L CB 0.044 42.151 42.059 0.080 0.000 1.118 18 L HN 0.339 nan 8.230 nan 0.000 0.471 19 P HA 0.077 nan 4.420 nan 0.000 0.268 19 P C -0.674 176.707 177.300 0.134 0.000 1.205 19 P CA -0.151 63.011 63.100 0.102 0.000 0.771 19 P CB 0.412 32.163 31.700 0.086 0.000 0.858 20 L N 2.294 123.605 121.223 0.146 0.000 2.453 20 L HA 0.250 4.591 4.340 0.002 0.000 0.272 20 L C 1.646 178.613 176.870 0.162 0.000 1.182 20 L CA 0.728 55.693 54.840 0.209 0.000 0.858 20 L CB -0.591 41.580 42.059 0.186 0.000 1.120 20 L HN 0.792 nan 8.230 nan 0.000 0.474 21 G N 2.008 110.934 108.800 0.210 0.000 2.141 21 G HA2 -0.256 3.705 3.960 0.002 0.000 0.242 21 G HA3 -0.256 3.705 3.960 0.002 0.000 0.242 21 G C 0.679 175.653 174.900 0.122 0.000 0.982 21 G CA 0.165 45.339 45.100 0.124 0.000 0.662 21 G HN 0.454 nan 8.290 nan 0.000 0.527 22 V N -0.702 119.292 119.914 0.133 0.000 2.370 22 V HA -0.132 3.988 4.120 0.002 0.000 0.252 22 V C 1.715 177.871 176.094 0.103 0.000 1.068 22 V CA 2.081 64.451 62.300 0.117 0.000 1.061 22 V CB -0.209 31.644 31.823 0.050 0.000 0.656 22 V HN 0.428 nan 8.190 nan 0.000 0.455 23 V N 1.855 121.772 119.914 0.004 0.000 2.357 23 V HA 0.352 4.473 4.120 0.002 0.000 0.284 23 V C 0.045 176.184 176.094 0.075 0.000 1.018 23 V CA -1.045 61.230 62.300 -0.041 0.000 0.841 23 V CB 1.478 33.069 31.823 -0.388 0.000 0.991 23 V HN 0.699 nan 8.190 nan 0.000 0.437 24 N N 4.231 122.977 118.700 0.078 0.000 2.317 24 N HA 0.115 4.856 4.740 0.002 0.000 0.245 24 N C 1.204 176.740 175.510 0.043 0.000 1.294 24 N CA 0.005 53.085 53.050 0.050 0.000 0.924 24 N CB 0.565 39.075 38.487 0.038 0.000 1.186 24 N HN 0.397 nan 8.380 nan 0.000 0.495 25 V N -3.992 115.918 119.914 -0.006 0.000 2.688 25 V HA -0.130 3.991 4.120 0.002 0.000 0.256 25 V C 0.447 176.550 176.094 0.016 0.000 1.084 25 V CA 1.780 64.067 62.300 -0.022 0.000 1.103 25 V CB -0.704 31.081 31.823 -0.064 0.000 0.688 25 V HN 0.565 nan 8.190 nan 0.000 0.480 26 D N 0.375 120.794 120.400 0.030 0.000 2.325 26 D HA 0.104 4.745 4.640 0.002 0.000 0.225 26 D C 0.744 177.084 176.300 0.067 0.000 1.096 26 D CA 0.269 54.293 54.000 0.040 0.000 0.844 26 D CB -0.320 40.498 40.800 0.031 0.000 0.925 26 D HN 0.556 nan 8.370 nan 0.000 0.513 27 N N 0.462 119.218 118.700 0.092 0.000 2.756 27 N HA -0.171 4.570 4.740 0.002 0.000 0.248 27 N C -1.401 174.176 175.510 0.113 0.000 1.062 27 N CA 0.227 53.353 53.050 0.127 0.000 0.696 27 N CB -1.251 37.317 38.487 0.134 0.000 0.946 27 N HN -0.033 nan 8.380 nan 0.000 0.548 28 V N 2.027 122.002 119.914 0.101 0.000 2.588 28 V HA 0.401 4.522 4.120 0.002 0.000 0.304 28 V C 0.064 176.257 176.094 0.165 0.000 1.042 28 V CA -0.932 61.436 62.300 0.114 0.000 0.877 28 V CB 1.545 33.415 31.823 0.079 0.000 0.996 28 V HN 0.202 nan 8.190 nan 0.000 0.425 29 F N 4.149 124.088 119.950 -0.018 0.000 2.566 29 F HA 0.358 4.885 4.527 0.001 0.000 0.349 29 F C 1.280 177.069 175.800 -0.017 0.000 1.245 29 F CA -0.643 57.333 58.000 -0.041 0.000 1.169 29 F CB -0.179 38.795 39.000 -0.044 0.000 1.470 29 F HN 0.748 nan 8.300 nan 0.000 0.634 30 E N 1.890 122.176 120.200 0.145 0.000 2.035 30 E HA -0.261 4.090 4.350 0.002 0.000 0.204 30 E C 0.094 176.607 176.600 -0.145 0.000 1.025 30 E CA 1.805 58.202 56.400 -0.005 0.000 0.835 30 E CB 0.053 29.776 29.700 0.038 0.000 0.764 30 E HN 0.487 nan 8.360 nan 0.000 0.457 31 D N -1.226 119.067 120.400 -0.178 0.000 2.456 31 D HA 0.142 4.783 4.640 0.002 0.000 0.287 31 D C -2.188 173.888 176.300 -0.373 0.000 1.186 31 D CA -2.018 51.848 54.000 -0.222 0.000 0.916 31 D CB 1.033 41.785 40.800 -0.080 0.000 1.029 31 D HN -0.175 nan 8.370 nan 0.000 0.498 32 P HA -0.053 nan 4.420 nan 0.000 0.216 32 P C 0.833 178.003 177.300 -0.216 0.000 1.153 32 P CA 0.713 63.398 63.100 -0.693 0.000 0.848 32 P CB 0.436 31.692 31.700 -0.740 0.000 0.787 33 D N -0.741 119.556 120.400 -0.172 0.000 2.117 33 D HA -0.097 4.544 4.640 0.002 0.000 0.197 33 D C 2.246 178.515 176.300 -0.052 0.000 0.987 33 D CA 1.698 55.648 54.000 -0.083 0.000 0.829 33 D CB -1.086 39.669 40.800 -0.074 0.000 0.961 33 D HN 0.156 nan 8.370 nan 0.000 0.460 34 G N 0.958 109.723 108.800 -0.059 0.000 2.421 34 G HA2 -0.212 3.749 3.960 0.002 0.000 0.216 34 G HA3 -0.212 3.749 3.960 0.002 0.000 0.216 34 G C 1.622 176.519 174.900 -0.004 0.000 1.171 34 G CA 0.436 45.517 45.100 -0.032 0.000 0.775 34 G HN 0.211 nan 8.290 nan 0.000 0.543 35 L N 0.905 122.143 121.223 0.025 0.000 2.046 35 L HA 0.048 4.389 4.340 0.002 0.000 0.208 35 L C 2.690 179.600 176.870 0.068 0.000 1.077 35 L CA 2.394 57.283 54.840 0.083 0.000 0.747 35 L CB -0.546 41.639 42.059 0.211 0.000 0.896 35 L HN 0.270 nan 8.230 nan 0.000 0.432 36 K N -0.792 119.641 120.400 0.056 0.000 2.044 36 K HA -0.240 4.081 4.320 0.002 0.000 0.210 36 K C 1.955 178.570 176.600 0.026 0.000 1.049 36 K CA 1.771 58.087 56.287 0.048 0.000 0.927 36 K CB -0.111 32.408 32.500 0.031 0.000 0.713 36 K HN 0.297 nan 8.250 nan 0.000 0.443 37 E N 0.891 121.094 120.200 0.005 0.000 2.085 37 E HA -0.209 4.142 4.350 0.002 0.000 0.194 37 E C 2.133 178.720 176.600 -0.021 0.000 0.994 37 E CA 1.356 57.751 56.400 -0.010 0.000 0.801 37 E CB -0.146 29.539 29.700 -0.024 0.000 0.743 37 E HN 0.501 nan 8.360 nan 0.000 0.453 38 Q N 0.057 119.843 119.800 -0.023 0.000 2.046 38 Q HA -0.052 4.289 4.340 0.002 0.000 0.200 38 Q C 2.521 178.515 176.000 -0.010 0.000 0.975 38 Q CA 0.903 56.677 55.803 -0.047 0.000 0.836 38 Q CB -0.143 28.574 28.738 -0.035 0.000 0.896 38 Q HN 0.264 nan 8.270 nan 0.000 0.428 39 L N 0.438 121.678 121.223 0.028 0.000 2.083 39 L HA -0.198 4.143 4.340 0.002 0.000 0.209 39 L C 2.312 179.211 176.870 0.048 0.000 1.083 39 L CA 0.897 55.767 54.840 0.051 0.000 0.752 39 L CB -0.442 41.656 42.059 0.064 0.000 0.899 39 L HN 0.262 nan 8.230 nan 0.000 0.433 40 L N -0.788 120.458 121.223 0.037 0.000 2.131 40 L HA -0.222 4.119 4.340 0.002 0.000 0.210 40 L C 2.663 179.566 176.870 0.054 0.000 1.092 40 L CA 1.161 56.023 54.840 0.037 0.000 0.759 40 L CB -0.424 41.652 42.059 0.029 0.000 0.903 40 L HN 0.360 nan 8.230 nan 0.000 0.435 41 Q N -0.219 119.612 119.800 0.052 0.000 2.119 41 Q HA -0.153 4.188 4.340 0.002 0.000 0.201 41 Q C 2.379 178.538 176.000 0.265 0.000 0.972 41 Q CA 1.166 57.038 55.803 0.114 0.000 0.847 41 Q CB -0.019 28.687 28.738 -0.054 0.000 0.903 41 Q HN 0.532 nan 8.270 nan 0.000 0.433 42 L N 0.052 121.396 121.223 0.201 0.000 2.093 42 L HA -0.170 4.171 4.340 0.002 0.000 0.208 42 L C 2.544 179.482 176.870 0.114 0.000 1.085 42 L CA 0.892 55.880 54.840 0.247 0.000 0.755 42 L CB -0.351 41.812 42.059 0.174 0.000 0.904 42 L HN 0.137 nan 8.230 nan 0.000 0.435 43 R N 1.091 121.616 120.500 0.042 0.000 2.073 43 R HA -0.137 4.204 4.340 0.002 0.000 0.234 43 R C 2.195 178.449 176.300 -0.077 0.000 1.134 43 R CA 1.883 57.944 56.100 -0.065 0.000 0.952 43 R CB -0.731 29.548 30.300 -0.035 0.000 0.850 43 R HN 0.288 nan 8.270 nan 0.000 0.433 44 A N -0.009 122.818 122.820 0.012 0.000 2.015 44 A HA 0.057 4.378 4.320 0.002 0.000 0.219 44 A C 2.196 179.781 177.584 0.001 0.000 1.163 44 A CA 1.497 53.546 52.037 0.019 0.000 0.646 44 A CB -0.769 18.269 19.000 0.063 0.000 0.806 44 A HN 0.478 nan 8.150 nan 0.000 0.448 45 A N -1.916 120.917 122.820 0.022 0.000 2.206 45 A HA 0.389 4.710 4.320 0.002 0.000 0.211 45 A C 1.835 179.345 177.584 -0.123 0.000 1.158 45 A CA 1.307 53.296 52.037 -0.080 0.000 0.761 45 A CB -0.798 18.140 19.000 -0.104 0.000 0.801 45 A HN 1.827 nan 8.150 nan 0.000 0.473 46 G N -1.822 106.912 108.800 -0.110 0.000 2.176 46 G HA2 -0.198 3.763 3.960 0.002 0.000 0.232 46 G HA3 -0.198 3.763 3.960 0.002 0.000 0.232 46 G C 0.239 175.092 174.900 -0.078 0.000 0.986 46 G CA 0.011 45.055 45.100 -0.095 0.000 0.643 46 G HN 0.750 nan 8.290 nan 0.000 0.522 47 V N 1.711 121.569 119.914 -0.093 0.000 2.694 47 V HA 0.095 4.216 4.120 0.002 0.000 0.306 47 V C 1.515 177.581 176.094 -0.047 0.000 1.054 47 V CA 1.034 63.318 62.300 -0.027 0.000 1.161 47 V CB 1.012 32.903 31.823 0.113 0.000 0.916 47 V HN 0.381 nan 8.190 nan 0.000 0.490 48 D N 2.809 123.217 120.400 0.014 0.000 2.137 48 D HA 0.133 4.774 4.640 0.002 0.000 0.202 48 D C 0.750 177.154 176.300 0.174 0.000 0.970 48 D CA 1.483 55.557 54.000 0.124 0.000 0.837 48 D CB 0.663 41.475 40.800 0.020 0.000 0.981 48 D HN 0.738 nan 8.370 nan 0.000 0.475 49 G N -0.235 108.695 108.800 0.217 0.000 2.619 49 G HA2 0.470 4.431 3.960 0.002 0.000 0.305 49 G HA3 0.470 4.431 3.960 0.002 0.000 0.305 49 G C -1.361 173.785 174.900 0.411 0.000 1.330 49 G CA -0.181 45.159 45.100 0.401 0.000 0.789 49 G HN 0.083 nan 8.290 nan 0.000 0.487 50 V N -2.748 117.352 119.914 0.309 0.000 3.141 50 V HA 0.910 5.031 4.120 0.002 0.000 0.312 50 V C -0.355 175.825 176.094 0.143 0.000 1.157 50 V CA -1.072 61.367 62.300 0.230 0.000 1.041 50 V CB 2.005 33.920 31.823 0.153 0.000 1.071 50 V HN 1.083 nan 8.190 nan 0.000 0.441 51 M N 2.469 122.138 119.600 0.114 0.000 2.465 51 M HA 0.867 5.348 4.480 0.002 0.000 0.316 51 M C -2.016 174.301 176.300 0.030 0.000 1.121 51 M CA -0.701 54.621 55.300 0.037 0.000 0.934 51 M CB 2.036 34.656 32.600 0.034 0.000 1.692 51 M HN 0.845 nan 8.290 nan 0.000 0.444 52 V N 3.699 123.606 119.914 -0.012 0.000 3.012 52 V HA 0.443 4.564 4.120 0.002 0.000 0.307 52 V C -1.430 174.597 176.094 -0.111 0.000 1.166 52 V CA -0.686 61.610 62.300 -0.007 0.000 0.974 52 V CB 2.650 34.508 31.823 0.058 0.000 1.040 52 V HN 0.914 nan 8.190 nan 0.000 0.428 53 D N 3.512 123.784 120.400 -0.214 0.000 2.312 53 D HA 0.298 4.939 4.640 0.002 0.000 0.252 53 D C -0.477 175.511 176.300 -0.518 0.000 1.150 53 D CA 0.132 53.751 54.000 -0.635 0.000 0.870 53 D CB 2.046 41.998 40.800 -1.414 0.000 1.153 53 D HN 0.319 nan 8.370 nan 0.000 0.457 54 V N 4.015 123.608 119.914 -0.536 0.000 2.240 54 V HA 0.100 4.221 4.120 0.002 0.000 0.265 54 V C -0.272 175.645 176.094 -0.296 0.000 1.073 54 V CA -0.909 61.085 62.300 -0.509 0.000 0.857 54 V CB -0.397 31.151 31.823 -0.458 0.000 1.114 54 V HN 0.446 nan 8.190 nan 0.000 0.469 55 W N 3.392 124.695 121.300 0.006 0.000 2.489 55 W HA 0.086 4.748 4.660 0.003 0.000 0.327 55 W C 1.098 177.699 176.519 0.137 0.000 1.436 55 W CA -0.188 57.175 57.345 0.031 0.000 1.315 55 W CB 0.306 29.805 29.460 0.066 0.000 1.373 55 W HN 0.772 nan 8.180 nan 0.000 0.557 56 W N 3.607 124.941 121.300 0.057 0.000 2.338 56 W HA -0.156 4.506 4.660 0.004 0.000 0.304 56 W C 1.932 178.546 176.519 0.158 0.000 1.212 56 W CA 2.203 59.535 57.345 -0.022 0.000 1.264 56 W CB -0.861 28.496 29.460 -0.171 0.000 1.142 56 W HN 0.403 nan 8.180 nan 0.000 0.512 57 G N 0.324 109.150 108.800 0.043 0.000 2.498 57 G HA2 -0.180 3.781 3.960 0.002 0.000 0.219 57 G HA3 -0.180 3.781 3.960 0.002 0.000 0.219 57 G C 1.505 176.394 174.900 -0.019 0.000 1.119 57 G CA 1.159 46.157 45.100 -0.170 0.000 0.766 57 G HN 0.386 nan 8.290 nan 0.000 0.552 58 I N 0.145 120.804 120.570 0.148 0.000 2.512 58 I HA 0.046 4.217 4.170 0.002 0.000 0.247 58 I C 2.323 178.542 176.117 0.171 0.000 1.094 58 I CA 0.023 61.427 61.300 0.173 0.000 1.427 58 I CB -0.029 38.159 38.000 0.312 0.000 1.149 58 I HN -0.017 nan 8.210 nan 0.000 0.438 59 I N 0.857 121.556 120.570 0.215 0.000 2.142 59 I HA -0.248 3.923 4.170 0.002 0.000 0.240 59 I C 1.862 178.062 176.117 0.137 0.000 1.078 59 I CA 1.699 63.045 61.300 0.077 0.000 1.343 59 I CB -0.965 36.980 38.000 -0.092 0.000 1.046 59 I HN 0.319 nan 8.210 nan 0.000 0.405 60 E N 0.818 121.217 120.200 0.333 0.000 2.405 60 E HA 0.026 4.377 4.350 0.002 0.000 0.214 60 E C 1.541 178.310 176.600 0.282 0.000 1.101 60 E CA -0.242 56.367 56.400 0.349 0.000 1.254 60 E CB 0.152 30.281 29.700 0.714 0.000 1.240 60 E HN 0.163 nan 8.360 nan 0.000 0.439 61 L N 0.950 122.263 121.223 0.150 0.000 2.056 61 L HA -0.094 4.247 4.340 0.002 0.000 0.207 61 L C 2.086 179.069 176.870 0.188 0.000 1.078 61 L CA 1.790 56.707 54.840 0.128 0.000 0.749 61 L CB -0.264 41.830 42.059 0.058 0.000 0.901 61 L HN 0.045 nan 8.230 nan 0.000 0.433 62 K N -0.108 120.346 120.400 0.091 0.000 2.074 62 K HA 0.074 4.395 4.320 0.002 0.000 0.209 62 K C 0.717 177.293 176.600 -0.040 0.000 1.048 62 K CA 1.239 57.541 56.287 0.025 0.000 0.926 62 K CB -0.438 32.046 32.500 -0.026 0.000 0.713 62 K HN 0.571 nan 8.250 nan 0.000 0.444 63 G N -2.319 106.376 108.800 -0.175 0.000 2.315 63 G HA2 0.204 4.165 3.960 0.002 0.000 0.294 63 G HA3 0.204 4.165 3.960 0.002 0.000 0.294 63 G C -2.994 171.359 174.900 -0.913 0.000 1.300 63 G CA -1.090 43.600 45.100 -0.682 0.000 0.843 63 G HN -0.177 nan 8.290 nan 0.000 0.527 64 P HA 0.187 nan 4.420 nan 0.000 0.261 64 P C 0.102 177.113 177.300 -0.481 0.000 1.183 64 P CA 0.680 63.255 63.100 -0.874 0.000 0.761 64 P CB 0.321 31.562 31.700 -0.765 0.000 0.785 65 K N 0.722 120.854 120.400 -0.447 0.000 3.193 65 K HA -0.230 4.091 4.320 0.002 0.000 0.294 65 K C -0.165 175.979 176.600 -0.759 0.000 1.185 65 K CA 0.708 56.571 56.287 -0.708 0.000 0.866 65 K CB -1.157 31.209 32.500 -0.223 0.000 1.227 65 K HN 0.620 nan 8.250 nan 0.000 0.467 66 Q N 0.917 120.363 119.800 -0.591 0.000 2.835 66 Q HA 0.128 4.469 4.340 0.002 0.000 0.235 66 Q C -0.822 175.010 176.000 -0.281 0.000 1.313 66 Q CA 0.153 55.760 55.803 -0.327 0.000 1.053 66 Q CB 0.033 28.642 28.738 -0.215 0.000 1.443 66 Q HN 0.159 nan 8.270 nan 0.000 0.576 67 Y N 0.323 120.600 120.300 -0.038 0.000 2.310 67 Y HA 0.242 4.793 4.550 0.001 0.000 0.326 67 Y C 0.510 176.241 175.900 -0.282 0.000 1.151 67 Y CA -1.129 56.826 58.100 -0.241 0.000 1.195 67 Y CB 0.885 39.140 38.460 -0.342 0.000 1.210 67 Y HN 0.210 nan 8.280 nan 0.000 0.483 68 D N 2.295 122.565 120.400 -0.218 0.000 2.440 68 D HA 0.188 4.829 4.640 0.002 0.000 0.252 68 D C -0.954 175.284 176.300 -0.104 0.000 1.180 68 D CA -0.812 53.142 54.000 -0.076 0.000 0.894 68 D CB 0.300 41.112 40.800 0.021 0.000 1.111 68 D HN 0.592 nan 8.370 nan 0.000 0.544 69 W N 2.835 124.249 121.300 0.189 0.000 3.278 69 W HA 0.243 4.905 4.660 0.003 0.000 0.308 69 W C 1.966 178.603 176.519 0.197 0.000 1.253 69 W CA -0.546 56.908 57.345 0.182 0.000 1.759 69 W CB 0.439 29.953 29.460 0.090 0.000 1.093 69 W HN 0.248 nan 8.180 nan 0.000 0.648 70 R N 0.896 121.602 120.500 0.342 0.000 2.080 70 R HA -0.184 4.157 4.340 0.002 0.000 0.236 70 R C 2.403 178.853 176.300 0.249 0.000 1.137 70 R CA 1.888 58.147 56.100 0.264 0.000 0.943 70 R CB -0.893 29.522 30.300 0.192 0.000 0.846 70 R HN 0.182 nan 8.270 nan 0.000 0.431 71 A N 0.234 123.195 122.820 0.234 0.000 1.902 71 A HA -0.177 4.144 4.320 0.002 0.000 0.217 71 A C 1.887 179.500 177.584 0.049 0.000 1.181 71 A CA 1.213 53.345 52.037 0.158 0.000 0.623 71 A CB -0.671 18.399 19.000 0.115 0.000 0.818 71 A HN 0.348 nan 8.150 nan 0.000 0.443 72 Y N -0.368 120.018 120.300 0.142 0.000 2.293 72 Y HA -0.091 4.460 4.550 0.002 0.000 0.291 72 Y C 2.648 178.570 175.900 0.037 0.000 1.137 72 Y CA 1.450 59.603 58.100 0.088 0.000 1.202 72 Y CB -0.111 38.504 38.460 0.259 0.000 0.990 72 Y HN 0.219 nan 8.280 nan 0.000 0.537 73 R N -0.849 119.812 120.500 0.268 0.000 2.096 73 R HA -0.132 4.209 4.340 0.002 0.000 0.235 73 R C 2.318 178.716 176.300 0.162 0.000 1.127 73 R CA 1.504 57.750 56.100 0.244 0.000 0.968 73 R CB -0.366 30.125 30.300 0.319 0.000 0.861 73 R HN 0.188 nan 8.270 nan 0.000 0.440 74 S N 1.183 116.976 115.700 0.156 0.000 2.383 74 S HA -0.118 4.353 4.470 0.002 0.000 0.227 74 S C 1.755 176.406 174.600 0.086 0.000 1.026 74 S CA 0.843 59.159 58.200 0.193 0.000 0.981 74 S CB -0.160 63.232 63.200 0.319 0.000 0.818 74 S HN 0.174 nan 8.310 nan 0.000 0.472 75 L N 1.427 122.505 121.223 -0.241 0.000 2.027 75 L HA 0.040 4.381 4.340 0.002 0.000 0.206 75 L C 1.851 178.567 176.870 -0.256 0.000 1.074 75 L CA 1.582 56.104 54.840 -0.530 0.000 0.745 75 L CB -0.753 40.826 42.059 -0.801 0.000 0.898 75 L HN 0.149 nan 8.230 nan 0.000 0.433 76 L N -0.412 120.630 121.223 -0.302 0.000 2.083 76 L HA -0.201 4.140 4.340 0.002 0.000 0.209 76 L C 2.650 179.227 176.870 -0.487 0.000 1.083 76 L CA 1.777 56.302 54.840 -0.524 0.000 0.752 76 L CB -1.099 40.338 42.059 -1.037 0.000 0.899 76 L HN 0.453 nan 8.230 nan 0.000 0.433 77 Q N -0.521 119.132 119.800 -0.246 0.000 2.084 77 Q HA -0.219 4.122 4.340 0.002 0.000 0.202 77 Q C 2.128 178.184 176.000 0.094 0.000 0.978 77 Q CA 1.749 57.620 55.803 0.112 0.000 0.844 77 Q CB -0.506 28.389 28.738 0.262 0.000 0.898 77 Q HN 0.383 nan 8.270 nan 0.000 0.426 78 L N -0.682 120.593 121.223 0.086 0.000 2.056 78 L HA -0.077 4.263 4.340 0.002 0.000 0.207 78 L C 2.103 179.017 176.870 0.074 0.000 1.078 78 L CA 1.472 56.383 54.840 0.117 0.000 0.749 78 L CB -0.750 41.436 42.059 0.212 0.000 0.901 78 L HN 0.155 nan 8.230 nan 0.000 0.433 79 V N -0.104 119.822 119.914 0.021 0.000 2.332 79 V HA -0.362 3.759 4.120 0.002 0.000 0.248 79 V C 2.618 178.738 176.094 0.044 0.000 1.055 79 V CA 2.150 64.463 62.300 0.022 0.000 1.038 79 V CB -0.762 31.049 31.823 -0.020 0.000 0.651 79 V HN 0.689 nan 8.190 nan 0.000 0.450 80 Q N -0.027 119.796 119.800 0.040 0.000 2.084 80 Q HA -0.263 4.078 4.340 0.002 0.000 0.202 80 Q C 2.202 178.261 176.000 0.099 0.000 0.978 80 Q CA 2.083 57.941 55.803 0.093 0.000 0.844 80 Q CB -0.126 28.709 28.738 0.162 0.000 0.898 80 Q HN 0.732 nan 8.270 nan 0.000 0.426 81 E N -0.587 119.671 120.200 0.097 0.000 2.153 81 E HA -0.171 4.180 4.350 0.002 0.000 0.194 81 E C 1.704 178.348 176.600 0.073 0.000 0.988 81 E CA 1.163 57.616 56.400 0.088 0.000 0.811 81 E CB 0.013 29.766 29.700 0.088 0.000 0.746 81 E HN 0.401 nan 8.360 nan 0.000 0.466 82 C N 0.499 119.841 119.300 0.070 0.000 2.573 82 C HA 0.233 4.694 4.460 0.002 0.000 0.273 82 C C 1.476 176.498 174.990 0.054 0.000 1.346 82 C CA 0.308 59.362 59.018 0.059 0.000 1.702 82 C CB -1.227 26.548 27.740 0.059 0.000 1.751 82 C HN 0.657 nan 8.230 nan 0.000 0.583 83 G N 1.018 109.859 108.800 0.070 0.000 2.221 83 G HA2 -0.247 3.714 3.960 0.002 0.000 0.265 83 G HA3 -0.247 3.714 3.960 0.002 0.000 0.265 83 G C -0.288 174.662 174.900 0.084 0.000 1.041 83 G CA 0.081 45.230 45.100 0.081 0.000 0.807 83 G HN 0.549 nan 8.290 nan 0.000 0.502 84 L N 0.210 121.487 121.223 0.090 0.000 2.333 84 L HA 0.754 5.095 4.340 0.002 0.000 0.269 84 L C 1.109 178.063 176.870 0.140 0.000 1.010 84 L CA -0.599 54.309 54.840 0.113 0.000 0.818 84 L CB 2.095 44.214 42.059 0.099 0.000 1.306 84 L HN 0.327 nan 8.230 nan 0.000 0.430 85 T N -0.472 114.199 114.554 0.195 0.000 2.849 85 T HA 0.690 5.041 4.350 0.002 0.000 0.276 85 T C -0.678 174.118 174.700 0.159 0.000 0.971 85 T CA -0.694 61.517 62.100 0.186 0.000 0.949 85 T CB 1.775 70.791 68.868 0.247 0.000 1.093 85 T HN 0.321 nan 8.240 nan 0.000 0.545 86 L N 0.068 121.348 121.223 0.095 0.000 2.431 86 L HA 0.458 4.799 4.340 0.002 0.000 0.266 86 L C -1.149 175.700 176.870 -0.035 0.000 0.978 86 L CA -0.523 54.340 54.840 0.040 0.000 0.822 86 L CB 2.285 44.356 42.059 0.020 0.000 1.310 86 L HN 0.772 nan 8.230 nan 0.000 0.409 87 Q N 3.877 123.624 119.800 -0.088 0.000 2.372 87 Q HA 0.723 5.063 4.340 0.002 0.000 0.259 87 Q C -0.792 175.138 176.000 -0.117 0.000 0.993 87 Q CA -0.637 55.074 55.803 -0.154 0.000 0.854 87 Q CB 1.787 30.385 28.738 -0.234 0.000 1.231 87 Q HN 0.777 nan 8.270 nan 0.000 0.462 88 A N 4.430 127.166 122.820 -0.141 0.000 2.260 88 A HA 0.509 4.830 4.320 0.002 0.000 0.308 88 A C -0.279 177.136 177.584 -0.283 0.000 1.254 88 A CA -0.560 51.365 52.037 -0.187 0.000 0.874 88 A CB 0.232 19.125 19.000 -0.179 0.000 1.153 88 A HN 0.767 nan 8.150 nan 0.000 0.527 89 I N 3.486 123.887 120.570 -0.282 0.000 2.342 89 I HA 0.167 4.338 4.170 0.002 0.000 0.291 89 I C 0.015 175.889 176.117 -0.405 0.000 1.010 89 I CA -0.337 60.780 61.300 -0.305 0.000 1.308 89 I CB 1.258 39.091 38.000 -0.278 0.000 1.400 89 I HN 0.500 nan 8.210 nan 0.000 0.488 90 M N 5.263 124.624 119.600 -0.399 0.000 2.497 90 M HA 0.151 4.632 4.480 0.002 0.000 0.336 90 M C -0.115 175.733 176.300 -0.754 0.000 1.378 90 M CA 0.188 55.157 55.300 -0.552 0.000 1.375 90 M CB -0.228 32.150 32.600 -0.369 0.000 1.337 90 M HN 0.413 nan 8.290 nan 0.000 0.461 91 S N 3.550 118.835 115.700 -0.691 0.000 2.681 91 S HA 0.309 4.780 4.470 0.002 0.000 0.313 91 S C 0.295 174.670 174.600 -0.376 0.000 1.137 91 S CA -0.416 57.475 58.200 -0.515 0.000 1.045 91 S CB -0.460 62.188 63.200 -0.919 0.000 1.208 91 S HN 0.393 nan 8.310 nan 0.000 0.523 92 F N 3.545 123.556 119.950 0.102 0.000 2.777 92 F HA 0.195 4.723 4.527 0.001 0.000 0.291 92 F C 1.463 177.601 175.800 0.564 0.000 1.187 92 F CA -0.517 57.583 58.000 0.167 0.000 1.406 92 F CB -0.325 38.441 39.000 -0.389 0.000 0.982 92 F HN 0.574 nan 8.300 nan 0.000 0.509 93 H N -1.572 117.841 119.070 0.573 0.000 2.908 93 H HA 0.425 4.983 4.556 0.002 0.000 0.350 93 H C -0.976 174.650 175.328 0.497 0.000 1.217 93 H CA -1.181 55.205 56.048 0.563 0.000 1.168 93 H CB 1.041 31.058 29.762 0.425 0.000 1.891 93 H HN 0.161 nan 8.280 nan 0.000 0.566 94 Q N 0.701 120.733 119.800 0.387 0.000 2.230 94 Q HA 0.404 4.745 4.340 0.002 0.000 0.248 94 Q C -1.074 174.987 176.000 0.101 0.000 0.915 94 Q CA -0.678 55.198 55.803 0.122 0.000 0.900 94 Q CB 1.394 30.183 28.738 0.084 0.000 1.229 94 Q HN 0.600 nan 8.270 nan 0.000 0.439 95 C N 2.728 121.880 119.300 -0.247 0.000 2.329 95 C HA 0.863 5.324 4.460 0.002 0.000 0.329 95 C C 0.994 175.901 174.990 -0.138 0.000 1.275 95 C CA 0.936 59.830 59.018 -0.206 0.000 1.726 95 C CB 0.077 27.418 27.740 -0.665 0.000 2.291 95 C HN 1.065 nan 8.230 nan 0.000 0.514 96 G N 3.501 112.282 108.800 -0.031 0.000 3.675 96 G HA2 -0.008 3.953 3.960 0.002 0.000 0.206 96 G HA3 -0.008 3.953 3.960 0.002 0.000 0.206 96 G C 0.924 175.822 174.900 -0.003 0.000 1.086 96 G CA 0.372 45.451 45.100 -0.035 0.000 0.894 96 G HN 1.288 nan 8.290 nan 0.000 0.412 97 G N 0.491 109.299 108.800 0.014 0.000 3.088 97 G HA2 0.345 4.306 3.960 0.002 0.000 0.217 97 G HA3 0.345 4.306 3.960 0.002 0.000 0.217 97 G C 0.282 175.203 174.900 0.035 0.000 1.159 97 G CA 0.189 45.298 45.100 0.016 0.000 0.760 97 G HN 0.369 nan 8.290 nan 0.000 0.550 98 N N -0.083 118.649 118.700 0.053 0.000 2.459 98 N HA 0.244 4.985 4.740 0.002 0.000 0.288 98 N C -0.277 175.283 175.510 0.083 0.000 1.186 98 N CA -0.592 52.502 53.050 0.072 0.000 0.917 98 N CB 2.359 40.889 38.487 0.071 0.000 1.219 98 N HN -0.132 nan 8.380 nan 0.000 0.525 99 V N 1.087 121.064 119.914 0.105 0.000 2.625 99 V HA 0.117 4.238 4.120 0.002 0.000 0.305 99 V C 1.395 177.518 176.094 0.049 0.000 1.055 99 V CA 1.978 64.323 62.300 0.074 0.000 1.209 99 V CB -0.545 31.321 31.823 0.072 0.000 0.877 99 V HN 1.002 nan 8.190 nan 0.000 0.489 100 G N 4.630 113.448 108.800 0.030 0.000 2.234 100 G HA2 -0.224 3.737 3.960 0.002 0.000 0.260 100 G HA3 -0.224 3.737 3.960 0.002 0.000 0.260 100 G C -0.043 174.881 174.900 0.040 0.000 0.987 100 G CA 0.248 45.363 45.100 0.025 0.000 0.625 100 G HN 0.844 nan 8.290 nan 0.000 0.532 101 D N 0.942 121.372 120.400 0.049 0.000 2.346 101 D HA 0.351 4.992 4.640 0.002 0.000 0.267 101 D C 1.843 178.154 176.300 0.019 0.000 1.320 101 D CA 0.294 54.322 54.000 0.047 0.000 0.951 101 D CB 0.041 40.869 40.800 0.046 0.000 1.079 101 D HN 0.637 nan 8.370 nan 0.000 0.509 102 I N -0.236 120.345 120.570 0.018 0.000 3.928 102 I HA 0.117 4.288 4.170 0.002 0.000 0.335 102 I C 0.055 176.164 176.117 -0.012 0.000 1.325 102 I CA -0.373 60.930 61.300 0.005 0.000 1.107 102 I CB 0.134 38.142 38.000 0.014 0.000 1.014 102 I HN -0.018 nan 8.210 nan 0.000 0.400 103 V N -1.604 118.291 119.914 -0.031 0.000 2.841 103 V HA 0.581 4.702 4.120 0.002 0.000 0.310 103 V C -1.153 174.868 176.094 -0.123 0.000 1.090 103 V CA -0.748 61.511 62.300 -0.068 0.000 0.930 103 V CB 1.779 33.560 31.823 -0.070 0.000 1.014 103 V HN 0.143 nan 8.190 nan 0.000 0.425 104 N N 3.844 122.465 118.700 -0.131 0.000 2.437 104 N HA 0.631 5.372 4.740 0.002 0.000 0.259 104 N C -0.972 174.400 175.510 -0.231 0.000 0.983 104 N CA -0.077 52.878 53.050 -0.159 0.000 0.937 104 N CB 1.817 40.240 38.487 -0.107 0.000 1.122 104 N HN 0.788 nan 8.380 nan 0.000 0.499 105 I N 3.905 124.269 120.570 -0.345 0.000 2.521 105 I HA 0.259 4.430 4.170 0.002 0.000 0.277 105 I C -2.257 173.654 176.117 -0.343 0.000 1.054 105 I CA -1.709 59.327 61.300 -0.439 0.000 1.117 105 I CB 2.339 39.803 38.000 -0.893 0.000 1.217 105 I HN 0.148 nan 8.210 nan 0.000 0.469 106 P HA 0.318 nan 4.420 nan 0.000 0.277 106 P C -0.021 177.176 177.300 -0.172 0.000 1.271 106 P CA -0.380 62.626 63.100 -0.156 0.000 0.795 106 P CB 1.287 32.907 31.700 -0.132 0.000 1.101 107 I N -3.346 117.123 120.570 -0.168 0.000 3.079 107 I HA 0.351 4.522 4.170 0.002 0.000 0.295 107 I C -2.350 173.444 176.117 -0.538 0.000 1.094 107 I CA -2.776 58.304 61.300 -0.366 0.000 1.295 107 I CB -1.056 36.753 38.000 -0.319 0.000 1.443 107 I HN 0.075 nan 8.210 nan 0.000 0.607 108 P HA -0.074 nan 4.420 nan 0.000 0.261 108 P C -0.096 176.876 177.300 -0.547 0.000 1.173 108 P CA 0.375 63.020 63.100 -0.757 0.000 0.760 108 P CB 0.487 31.468 31.700 -1.199 0.000 0.783 109 Q N 4.780 124.436 119.800 -0.241 0.000 2.135 109 Q HA -0.164 4.176 4.340 0.002 0.000 0.204 109 Q C 1.569 177.557 176.000 -0.020 0.000 0.981 109 Q CA 1.880 57.627 55.803 -0.094 0.000 0.856 109 Q CB -0.614 28.127 28.738 0.004 0.000 0.902 109 Q HN 0.683 nan 8.270 nan 0.000 0.425 110 W N -1.170 120.124 121.300 -0.010 0.000 2.392 110 W HA -0.034 4.625 4.660 -0.000 0.000 0.279 110 W C 1.131 177.714 176.519 0.107 0.000 1.225 110 W CA 0.843 58.229 57.345 0.068 0.000 1.233 110 W CB -0.737 28.775 29.460 0.086 0.000 1.122 110 W HN -0.001 nan 8.180 nan 0.000 0.561 111 V N 2.185 121.744 119.914 -0.591 0.000 2.407 111 V HA -0.246 3.874 4.120 0.002 0.000 0.245 111 V C 2.696 178.737 176.094 -0.089 0.000 1.041 111 V CA 1.405 63.417 62.300 -0.480 0.000 1.040 111 V CB -0.760 30.553 31.823 -0.850 0.000 0.671 111 V HN 0.094 nan 8.190 nan 0.000 0.455 112 L N -0.153 121.029 121.223 -0.068 0.000 2.131 112 L HA -0.167 4.174 4.340 0.002 0.000 0.210 112 L C 2.310 179.269 176.870 0.148 0.000 1.092 112 L CA 1.312 56.224 54.840 0.120 0.000 0.759 112 L CB -0.698 41.390 42.059 0.049 0.000 0.903 112 L HN 0.348 nan 8.230 nan 0.000 0.435 113 D N 0.400 120.872 120.400 0.121 0.000 2.117 113 D HA -0.150 4.491 4.640 0.002 0.000 0.197 113 D C 2.274 178.663 176.300 0.147 0.000 0.987 113 D CA 1.281 55.369 54.000 0.147 0.000 0.829 113 D CB -0.028 40.879 40.800 0.179 0.000 0.961 113 D HN 0.333 nan 8.370 nan 0.000 0.460 114 I N 0.868 121.523 120.570 0.142 0.000 2.315 114 I HA -0.137 4.034 4.170 0.002 0.000 0.248 114 I C 2.470 178.632 176.117 0.074 0.000 1.117 114 I CA 1.107 62.455 61.300 0.080 0.000 1.404 114 I CB -0.364 37.677 38.000 0.068 0.000 1.071 114 I HN 0.001 nan 8.210 nan 0.000 0.419 115 G N 0.231 109.097 108.800 0.112 0.000 2.448 115 G HA2 -0.194 3.767 3.960 0.002 0.000 0.219 115 G HA3 -0.194 3.767 3.960 0.002 0.000 0.219 115 G C 1.526 176.645 174.900 0.364 0.000 1.127 115 G CA 0.368 45.557 45.100 0.149 0.000 0.766 115 G HN 0.259 nan 8.290 nan 0.000 0.552 116 E N 0.991 121.363 120.200 0.287 0.000 2.150 116 E HA -0.095 4.256 4.350 0.002 0.000 0.193 116 E C 2.892 179.673 176.600 0.303 0.000 0.985 116 E CA 1.298 57.883 56.400 0.309 0.000 0.814 116 E CB -0.142 29.673 29.700 0.192 0.000 0.752 116 E HN 0.600 nan 8.360 nan 0.000 0.466 117 S N -0.663 115.135 115.700 0.163 0.000 2.503 117 S HA 0.042 4.513 4.470 0.002 0.000 0.217 117 S C 0.817 175.410 174.600 -0.011 0.000 0.999 117 S CA -0.143 58.087 58.200 0.050 0.000 0.914 117 S CB 0.011 63.228 63.200 0.028 0.000 0.782 117 S HN 0.113 nan 8.310 nan 0.000 0.520 118 N N 0.139 118.872 118.700 0.056 0.000 2.690 118 N HA 0.288 5.029 4.740 0.002 0.000 0.255 118 N C -0.014 175.585 175.510 0.147 0.000 1.195 118 N CA -0.397 52.668 53.050 0.024 0.000 0.790 118 N CB 0.486 38.960 38.487 -0.022 0.000 1.216 118 N HN 0.289 nan 8.380 nan 0.000 0.528 119 H N 0.355 119.485 119.070 0.099 0.000 2.543 119 H HA -0.059 4.498 4.556 0.002 0.000 0.286 119 H C 0.270 175.714 175.328 0.194 0.000 1.037 119 H CA 0.426 56.598 56.048 0.207 0.000 1.250 119 H CB 0.503 30.388 29.762 0.204 0.000 1.373 119 H HN 0.542 nan 8.280 nan 0.000 0.580 120 D N 1.326 121.864 120.400 0.230 0.000 2.352 120 D HA -0.030 4.611 4.640 0.002 0.000 0.232 120 D C 1.744 178.185 176.300 0.234 0.000 1.055 120 D CA 0.354 54.493 54.000 0.231 0.000 0.891 120 D CB 0.163 41.034 40.800 0.119 0.000 0.897 120 D HN 0.662 nan 8.370 nan 0.000 0.529 121 I N -3.316 117.237 120.570 -0.029 0.000 3.684 121 I HA 0.111 4.282 4.170 0.002 0.000 0.304 121 I C -0.198 175.727 176.117 -0.321 0.000 1.278 121 I CA 0.102 61.277 61.300 -0.209 0.000 1.272 121 I CB -0.107 37.692 38.000 -0.335 0.000 1.029 121 I HN -0.337 nan 8.210 nan 0.000 0.458 122 F N 0.309 120.339 119.950 0.133 0.000 2.458 122 F HA 0.501 5.028 4.527 0.001 0.000 0.330 122 F C 0.004 175.903 175.800 0.166 0.000 1.082 122 F CA -1.213 56.850 58.000 0.106 0.000 0.995 122 F CB 0.359 39.441 39.000 0.137 0.000 1.170 122 F HN -0.226 nan 8.300 nan 0.000 0.478 123 Y N 0.982 121.542 120.300 0.433 0.000 2.712 123 Y HA 0.233 4.784 4.550 0.001 0.000 0.333 123 Y C 0.687 176.790 175.900 0.338 0.000 1.225 123 Y CA 0.173 58.493 58.100 0.367 0.000 1.499 123 Y CB 0.036 38.704 38.460 0.346 0.000 1.288 123 Y HN 0.438 nan 8.280 nan 0.000 0.575 124 T N 4.900 119.767 114.554 0.522 0.000 2.861 124 T HA 0.296 4.647 4.350 0.002 0.000 0.287 124 T C -0.327 174.606 174.700 0.389 0.000 1.003 124 T CA -1.228 61.107 62.100 0.392 0.000 0.977 124 T CB 1.052 70.132 68.868 0.352 0.000 0.996 124 T HN 0.616 nan 8.240 nan 0.000 0.448 125 N N 1.591 120.426 118.700 0.226 0.000 2.448 125 N HA 0.260 5.001 4.740 0.002 0.000 0.274 125 N C 1.086 176.370 175.510 -0.377 0.000 1.239 125 N CA -0.980 52.094 53.050 0.040 0.000 0.982 125 N CB 0.797 39.290 38.487 0.010 0.000 1.199 125 N HN 0.556 nan 8.380 nan 0.000 0.576 126 R N -0.231 119.682 120.500 -0.978 0.000 2.105 126 R HA -0.065 4.276 4.340 0.002 0.000 0.239 126 R C 1.336 177.365 176.300 -0.451 0.000 1.135 126 R CA 1.652 57.050 56.100 -1.170 0.000 0.967 126 R CB -0.275 29.428 30.300 -0.994 0.000 0.861 126 R HN 0.656 nan 8.270 nan 0.000 0.442 127 S N -1.087 114.446 115.700 -0.278 0.000 2.474 127 S HA 0.042 4.513 4.470 0.002 0.000 0.235 127 S C 1.160 175.728 174.600 -0.054 0.000 0.997 127 S CA 0.947 59.070 58.200 -0.128 0.000 0.949 127 S CB 0.469 63.624 63.200 -0.074 0.000 0.766 127 S HN 0.739 nan 8.310 nan 0.000 0.517 128 G N 0.908 109.687 108.800 -0.036 0.000 2.159 128 G HA2 -0.214 3.747 3.960 0.002 0.000 0.227 128 G HA3 -0.214 3.747 3.960 0.002 0.000 0.227 128 G C 0.112 175.064 174.900 0.086 0.000 0.986 128 G CA 0.049 45.177 45.100 0.046 0.000 0.651 128 G HN 0.446 nan 8.290 nan 0.000 0.523 129 T N 2.653 117.256 114.554 0.082 0.000 2.901 129 T HA 0.497 4.848 4.350 0.002 0.000 0.301 129 T C 0.480 175.259 174.700 0.131 0.000 1.012 129 T CA -0.066 62.091 62.100 0.095 0.000 1.135 129 T CB 0.894 69.826 68.868 0.107 0.000 0.936 129 T HN 0.266 nan 8.240 nan 0.000 0.539 130 R N 3.375 123.929 120.500 0.091 0.000 2.255 130 R HA 0.284 4.625 4.340 0.002 0.000 0.326 130 R C -0.102 176.196 176.300 -0.003 0.000 0.986 130 R CA -0.429 55.736 56.100 0.109 0.000 0.847 130 R CB 0.379 30.730 30.300 0.085 0.000 1.111 130 R HN 0.665 nan 8.270 nan 0.000 0.452 131 N N 1.880 120.636 118.700 0.094 0.000 2.426 131 N HA 0.088 4.829 4.740 0.002 0.000 0.257 131 N C 0.016 175.484 175.510 -0.070 0.000 1.002 131 N CA -0.308 52.769 53.050 0.046 0.000 0.942 131 N CB 0.744 39.343 38.487 0.188 0.000 1.112 131 N HN 0.317 nan 8.380 nan 0.000 0.499 132 K N 2.201 122.416 120.400 -0.310 0.000 2.469 132 K HA -0.016 4.305 4.320 0.002 0.000 0.201 132 K C 0.747 177.345 176.600 -0.004 0.000 1.028 132 K CA 0.128 56.120 56.287 -0.492 0.000 1.170 132 K CB 0.226 32.308 32.500 -0.697 0.000 0.874 132 K HN 0.691 nan 8.250 nan 0.000 0.507 133 E N -0.132 120.150 120.200 0.136 0.000 2.435 133 E HA -0.094 4.257 4.350 0.002 0.000 0.195 133 E C -0.195 176.674 176.600 0.449 0.000 1.029 133 E CA 0.373 56.916 56.400 0.240 0.000 0.865 133 E CB 0.055 29.876 29.700 0.202 0.000 0.833 133 E HN 0.204 nan 8.360 nan 0.000 0.510 134 Y N -0.127 120.363 120.300 0.318 0.000 2.620 134 Y HA 0.294 4.845 4.550 0.001 0.000 0.331 134 Y C -1.714 174.342 175.900 0.260 0.000 1.173 134 Y CA -1.158 57.142 58.100 0.333 0.000 1.076 134 Y CB 1.184 39.841 38.460 0.327 0.000 1.336 134 Y HN -0.119 nan 8.280 nan 0.000 0.459 135 L N 4.158 125.133 121.223 -0.414 0.000 2.331 135 L HA 0.278 4.619 4.340 0.002 0.000 0.278 135 L C 0.747 177.333 176.870 -0.473 0.000 1.106 135 L CA -0.343 54.291 54.840 -0.344 0.000 0.824 135 L CB 1.108 42.954 42.059 -0.355 0.000 1.142 135 L HN 0.761 nan 8.230 nan 0.000 0.443 136 T N 1.585 115.831 114.554 -0.513 0.000 2.937 136 T HA -0.045 4.306 4.350 0.002 0.000 0.316 136 T C 1.177 175.665 174.700 -0.354 0.000 1.079 136 T CA 0.037 61.648 62.100 -0.816 0.000 1.131 136 T CB 0.956 69.594 68.868 -0.383 0.000 1.000 136 T HN 0.481 nan 8.240 nan 0.000 0.549 137 V N 4.871 124.638 119.914 -0.245 0.000 2.688 137 V HA 0.011 4.132 4.120 0.002 0.000 0.256 137 V C 2.280 178.368 176.094 -0.011 0.000 1.084 137 V CA 2.651 64.878 62.300 -0.122 0.000 1.103 137 V CB -1.245 30.466 31.823 -0.187 0.000 0.688 137 V HN 1.075 nan 8.190 nan 0.000 0.480 138 G N 0.062 108.877 108.800 0.026 0.000 2.462 138 G HA2 -0.196 3.765 3.960 0.002 0.000 0.220 138 G HA3 -0.196 3.765 3.960 0.002 0.000 0.220 138 G C 1.336 176.155 174.900 -0.135 0.000 1.121 138 G CA 1.454 46.603 45.100 0.082 0.000 0.758 138 G HN 1.122 nan 8.290 nan 0.000 0.559 139 V N -2.659 117.124 119.914 -0.217 0.000 3.271 139 V HA 0.271 4.392 4.120 0.002 0.000 0.327 139 V C 1.320 177.341 176.094 -0.121 0.000 1.389 139 V CA 0.296 62.411 62.300 -0.308 0.000 1.156 139 V CB 0.372 32.021 31.823 -0.290 0.000 1.103 139 V HN -0.064 nan 8.190 nan 0.000 0.453 140 D N 2.994 123.356 120.400 -0.063 0.000 2.133 140 D HA -0.175 4.466 4.640 0.002 0.000 0.195 140 D C 1.228 177.494 176.300 -0.057 0.000 0.997 140 D CA 2.279 56.264 54.000 -0.026 0.000 0.840 140 D CB -0.183 40.667 40.800 0.083 0.000 0.947 140 D HN 0.720 nan 8.370 nan 0.000 0.452 141 N N 0.022 118.696 118.700 -0.045 0.000 2.338 141 N HA 0.070 4.810 4.740 0.002 0.000 0.251 141 N C -0.758 174.721 175.510 -0.053 0.000 1.199 141 N CA -0.160 52.868 53.050 -0.036 0.000 0.879 141 N CB 0.974 39.457 38.487 -0.007 0.000 1.159 141 N HN -0.069 nan 8.380 nan 0.000 0.514 142 E N 1.903 122.042 120.200 -0.102 0.000 2.109 142 E HA 0.145 4.496 4.350 0.002 0.000 0.278 142 E C -2.235 174.292 176.600 -0.121 0.000 0.954 142 E CA -1.973 54.336 56.400 -0.151 0.000 0.779 142 E CB 1.501 30.990 29.700 -0.352 0.000 1.093 142 E HN 0.135 nan 8.360 nan 0.000 0.401 143 P HA 0.093 nan 4.420 nan 0.000 0.226 143 P C 0.600 177.827 177.300 -0.122 0.000 1.783 143 P CA 0.185 63.255 63.100 -0.051 0.000 0.980 143 P CB -0.703 30.985 31.700 -0.020 0.000 1.967 144 I N -4.744 115.645 120.570 -0.302 0.000 4.018 144 I HA 0.329 4.500 4.170 0.002 0.000 0.337 144 I C -0.348 175.383 176.117 -0.644 0.000 1.327 144 I CA -0.393 60.615 61.300 -0.486 0.000 1.100 144 I CB -0.219 37.406 38.000 -0.625 0.000 1.025 144 I HN -0.256 nan 8.210 nan 0.000 0.396 145 F N 3.543 123.471 119.950 -0.037 0.000 2.344 145 F HA 0.465 4.992 4.527 0.001 0.000 0.344 145 F C 0.368 176.238 175.800 0.117 0.000 1.140 145 F CA -0.829 57.195 58.000 0.040 0.000 1.256 145 F CB -0.554 38.540 39.000 0.157 0.000 1.573 145 F HN 0.136 nan 8.300 nan 0.000 0.547 146 H N 1.009 120.190 119.070 0.185 0.000 2.692 146 H HA -0.200 4.357 4.556 0.001 0.000 0.316 146 H C 1.540 176.909 175.328 0.067 0.000 1.176 146 H CA 0.832 56.938 56.048 0.095 0.000 1.142 146 H CB -1.168 28.627 29.762 0.055 0.000 1.475 146 H HN 0.943 nan 8.280 nan 0.000 0.423 147 G N -0.660 108.209 108.800 0.116 0.000 2.241 147 G HA2 -0.308 3.653 3.960 0.002 0.000 0.244 147 G HA3 -0.308 3.653 3.960 0.002 0.000 0.244 147 G C 0.512 175.464 174.900 0.087 0.000 0.998 147 G CA 0.373 45.521 45.100 0.080 0.000 0.621 147 G HN 0.553 nan 8.290 nan 0.000 0.519 148 R N 1.074 121.665 120.500 0.152 0.000 2.598 148 R HA 0.607 4.948 4.340 0.002 0.000 0.279 148 R C 0.803 177.217 176.300 0.189 0.000 0.984 148 R CA 0.160 56.349 56.100 0.148 0.000 0.999 148 R CB 1.051 31.454 30.300 0.172 0.000 1.114 148 R HN 0.374 nan 8.270 nan 0.000 0.493 149 T N -1.870 112.740 114.554 0.093 0.000 2.881 149 T HA 0.333 4.684 4.350 0.002 0.000 0.278 149 T C 1.294 175.966 174.700 -0.045 0.000 0.982 149 T CA -0.355 61.791 62.100 0.076 0.000 0.989 149 T CB 1.557 70.411 68.868 -0.023 0.000 1.058 149 T HN 0.585 nan 8.240 nan 0.000 0.529 150 A N 0.473 123.194 122.820 -0.164 0.000 1.902 150 A HA 0.058 4.379 4.320 0.002 0.000 0.217 150 A C 2.307 179.231 177.584 -1.101 0.000 1.181 150 A CA 1.188 52.789 52.037 -0.727 0.000 0.623 150 A CB -1.084 17.550 19.000 -0.609 0.000 0.818 150 A HN 0.866 nan 8.150 nan 0.000 0.443 151 I N -0.420 119.805 120.570 -0.574 0.000 2.361 151 I HA -0.246 3.925 4.170 0.002 0.000 0.251 151 I C 2.400 178.324 176.117 -0.322 0.000 1.133 151 I CA 1.438 62.498 61.300 -0.399 0.000 1.413 151 I CB -0.417 37.501 38.000 -0.135 0.000 1.073 151 I HN 0.456 nan 8.210 nan 0.000 0.424 152 E N 0.878 120.936 120.200 -0.238 0.000 2.106 152 E HA -0.182 4.169 4.350 0.002 0.000 0.192 152 E C 2.286 178.811 176.600 -0.125 0.000 0.984 152 E CA 1.095 57.426 56.400 -0.115 0.000 0.806 152 E CB -0.013 29.665 29.700 -0.038 0.000 0.750 152 E HN 0.501 nan 8.360 nan 0.000 0.458 153 I N 0.522 120.920 120.570 -0.285 0.000 2.179 153 I HA -0.291 3.880 4.170 0.002 0.000 0.242 153 I C 2.051 178.019 176.117 -0.249 0.000 1.088 153 I CA 1.127 62.295 61.300 -0.221 0.000 1.357 153 I CB -0.302 37.442 38.000 -0.426 0.000 1.051 153 I HN 0.120 nan 8.210 nan 0.000 0.409 154 Y N 0.134 120.092 120.300 -0.570 0.000 2.181 154 Y HA -0.220 4.331 4.550 0.001 0.000 0.288 154 Y C 3.005 178.804 175.900 -0.167 0.000 1.146 154 Y CA 1.120 58.729 58.100 -0.818 0.000 1.164 154 Y CB -1.424 36.368 38.460 -1.113 0.000 0.982 154 Y HN 0.116 nan 8.280 nan 0.000 0.515 155 S N -0.102 115.614 115.700 0.027 0.000 2.356 155 S HA -0.182 4.289 4.470 0.002 0.000 0.223 155 S C 1.754 176.428 174.600 0.122 0.000 1.032 155 S CA 1.688 59.930 58.200 0.071 0.000 1.005 155 S CB -0.393 62.819 63.200 0.021 0.000 0.867 155 S HN 0.422 nan 8.310 nan 0.000 0.449 156 D N -0.348 120.145 120.400 0.154 0.000 2.144 156 D HA -0.101 4.540 4.640 0.002 0.000 0.199 156 D C 1.587 178.050 176.300 0.273 0.000 0.984 156 D CA 1.136 55.271 54.000 0.225 0.000 0.834 156 D CB -0.518 40.468 40.800 0.310 0.000 0.955 156 D HN 0.599 nan 8.370 nan 0.000 0.465 157 Y N 0.981 121.419 120.300 0.231 0.000 2.145 157 Y HA -0.185 4.365 4.550 0.001 0.000 0.286 157 Y C 2.438 178.461 175.900 0.204 0.000 1.145 157 Y CA 1.579 59.827 58.100 0.248 0.000 1.148 157 Y CB -0.175 38.584 38.460 0.498 0.000 0.981 157 Y HN -0.136 nan 8.280 nan 0.000 0.507 158 M N -0.107 119.727 119.600 0.389 0.000 2.159 158 M HA -0.211 4.270 4.480 0.002 0.000 0.263 158 M C 2.304 178.508 176.300 -0.160 0.000 1.063 158 M CA 1.881 57.284 55.300 0.172 0.000 1.110 158 M CB -0.334 32.407 32.600 0.237 0.000 1.374 158 M HN 0.158 nan 8.290 nan 0.000 0.411 159 K N -0.091 120.237 120.400 -0.120 0.000 2.057 159 K HA -0.152 4.169 4.320 0.002 0.000 0.207 159 K C 2.211 178.698 176.600 -0.189 0.000 1.049 159 K CA 1.664 57.837 56.287 -0.190 0.000 0.931 159 K CB -0.107 32.347 32.500 -0.076 0.000 0.714 159 K HN 0.116 nan 8.250 nan 0.000 0.440 160 S N -0.202 115.409 115.700 -0.149 0.000 2.382 160 S HA -0.158 4.313 4.470 0.002 0.000 0.228 160 S C 1.688 176.025 174.600 -0.438 0.000 1.027 160 S CA 1.060 59.150 58.200 -0.183 0.000 0.991 160 S CB -0.428 62.592 63.200 -0.301 0.000 0.823 160 S HN 0.456 nan 8.310 nan 0.000 0.469 161 F N 2.993 122.517 119.950 -0.710 0.000 2.102 161 F HA 0.008 4.535 4.527 0.001 0.000 0.298 161 F C 2.555 177.989 175.800 -0.611 0.000 1.105 161 F CA 1.822 59.166 58.000 -1.094 0.000 1.239 161 F CB -0.459 38.112 39.000 -0.716 0.000 0.991 161 F HN 0.095 nan 8.300 nan 0.000 0.474 162 R N 1.007 121.331 120.500 -0.294 0.000 2.091 162 R HA -0.190 4.151 4.340 0.002 0.000 0.238 162 R C 1.987 178.110 176.300 -0.295 0.000 1.136 162 R CA 2.319 58.257 56.100 -0.271 0.000 0.959 162 R CB -0.623 29.374 30.300 -0.505 0.000 0.856 162 R HN 0.470 nan 8.270 nan 0.000 0.437 163 E N -0.245 119.774 120.200 -0.302 0.000 2.051 163 E HA -0.059 4.292 4.350 0.002 0.000 0.189 163 E C 1.836 178.274 176.600 -0.270 0.000 0.979 163 E CA 0.746 57.010 56.400 -0.226 0.000 0.803 163 E CB -0.096 29.514 29.700 -0.151 0.000 0.761 163 E HN 0.398 nan 8.360 nan 0.000 0.451 164 N N 0.134 118.590 118.700 -0.408 0.000 2.459 164 N HA -0.049 4.692 4.740 0.002 0.000 0.181 164 N C 0.867 176.126 175.510 -0.419 0.000 1.046 164 N CA 0.790 53.599 53.050 -0.401 0.000 0.904 164 N CB 0.234 38.394 38.487 -0.544 0.000 0.964 164 N HN 0.164 nan 8.380 nan 0.000 0.444 165 M N 0.216 119.480 119.600 -0.560 0.000 2.576 165 M HA 0.137 4.618 4.480 0.002 0.000 0.322 165 M C 1.603 177.764 176.300 -0.232 0.000 1.184 165 M CA 0.020 55.083 55.300 -0.396 0.000 0.967 165 M CB -0.461 31.654 32.600 -0.808 0.000 1.372 165 M HN -0.021 nan 8.290 nan 0.000 0.509 166 S N 1.423 116.986 115.700 -0.227 0.000 2.387 166 S HA -0.206 4.265 4.470 0.002 0.000 0.230 166 S C 1.422 175.940 174.600 -0.136 0.000 1.035 166 S CA 1.926 60.037 58.200 -0.148 0.000 1.014 166 S CB -0.529 62.591 63.200 -0.134 0.000 0.836 166 S HN 0.568 nan 8.310 nan 0.000 0.466 167 D N 1.295 121.557 120.400 -0.230 0.000 2.117 167 D HA -0.127 4.514 4.640 0.002 0.000 0.198 167 D C 1.605 177.757 176.300 -0.247 0.000 0.982 167 D CA 0.902 54.730 54.000 -0.286 0.000 0.828 167 D CB -0.936 39.603 40.800 -0.435 0.000 0.967 167 D HN 0.486 nan 8.370 nan 0.000 0.464 168 F N 0.779 120.687 119.950 -0.069 0.000 2.186 168 F HA 0.082 4.610 4.527 0.001 0.000 0.299 168 F C 2.572 178.358 175.800 -0.024 0.000 1.090 168 F CA 0.471 58.446 58.000 -0.042 0.000 1.307 168 F CB -0.629 38.335 39.000 -0.060 0.000 1.019 168 F HN -0.080 nan 8.300 nan 0.000 0.489 169 L N -0.437 120.862 121.223 0.127 0.000 2.056 169 L HA -0.176 4.165 4.340 0.002 0.000 0.207 169 L C 2.496 179.406 176.870 0.065 0.000 1.078 169 L CA 1.381 56.280 54.840 0.099 0.000 0.749 169 L CB -0.514 41.600 42.059 0.091 0.000 0.901 169 L HN 0.042 nan 8.230 nan 0.000 0.433 170 E N 0.306 120.521 120.200 0.025 0.000 2.106 170 E HA -0.190 4.161 4.350 0.002 0.000 0.192 170 E C 2.154 178.766 176.600 0.020 0.000 0.984 170 E CA 1.492 57.898 56.400 0.010 0.000 0.806 170 E CB -0.067 29.619 29.700 -0.023 0.000 0.750 170 E HN 0.431 nan 8.360 nan 0.000 0.458 171 S N -1.351 114.368 115.700 0.031 0.000 2.561 171 S HA 0.149 4.620 4.470 0.002 0.000 0.225 171 S C 1.606 176.247 174.600 0.069 0.000 0.977 171 S CA 0.519 58.747 58.200 0.046 0.000 0.926 171 S CB -0.121 63.114 63.200 0.059 0.000 0.769 171 S HN 0.566 nan 8.310 nan 0.000 0.533 172 G N 0.767 109.615 108.800 0.079 0.000 2.132 172 G HA2 -0.236 3.725 3.960 0.002 0.000 0.234 172 G HA3 -0.236 3.725 3.960 0.002 0.000 0.234 172 G C 0.369 175.331 174.900 0.103 0.000 0.989 172 G CA 0.303 45.451 45.100 0.081 0.000 0.676 172 G HN 0.596 nan 8.290 nan 0.000 0.522 173 L N 0.263 121.565 121.223 0.131 0.000 2.093 173 L HA 0.367 4.708 4.340 0.002 0.000 0.208 173 L C 1.509 178.439 176.870 0.099 0.000 1.085 173 L CA 1.453 56.371 54.840 0.130 0.000 0.755 173 L CB 0.003 42.160 42.059 0.163 0.000 0.904 173 L HN 0.406 nan 8.230 nan 0.000 0.435 174 I N 0.097 120.723 120.570 0.094 0.000 2.312 174 I HA 0.058 4.229 4.170 0.002 0.000 0.291 174 I C 1.029 177.173 176.117 0.044 0.000 1.031 174 I CA -0.183 61.154 61.300 0.062 0.000 1.293 174 I CB 1.372 39.419 38.000 0.078 0.000 1.403 174 I HN 0.144 nan 8.210 nan 0.000 0.484 175 I N 5.311 125.898 120.570 0.028 0.000 2.333 175 I HA -0.080 4.091 4.170 0.002 0.000 0.246 175 I C 0.379 176.498 176.117 0.004 0.000 1.106 175 I CA 1.437 62.762 61.300 0.041 0.000 1.411 175 I CB 0.172 38.200 38.000 0.046 0.000 1.082 175 I HN 0.822 nan 8.210 nan 0.000 0.420 176 D N -1.093 119.267 120.400 -0.068 0.000 2.609 176 D HA 0.332 4.973 4.640 0.002 0.000 0.239 176 D C -1.091 175.094 176.300 -0.191 0.000 1.229 176 D CA -0.526 53.411 54.000 -0.104 0.000 0.808 176 D CB 0.944 41.713 40.800 -0.052 0.000 1.448 176 D HN -0.171 nan 8.370 nan 0.000 0.433 177 I N 1.336 121.740 120.570 -0.276 0.000 2.328 177 I HA 0.212 4.383 4.170 0.002 0.000 0.287 177 I C -0.157 175.808 176.117 -0.254 0.000 1.012 177 I CA -0.607 60.465 61.300 -0.379 0.000 1.195 177 I CB 1.105 38.670 38.000 -0.725 0.000 1.350 177 I HN 0.449 nan 8.210 nan 0.000 0.464 178 E N 6.102 126.172 120.200 -0.217 0.000 2.052 178 E HA 0.202 4.553 4.350 0.002 0.000 0.283 178 E C -0.467 176.038 176.600 -0.157 0.000 1.071 178 E CA -0.441 55.865 56.400 -0.157 0.000 0.851 178 E CB 1.971 31.587 29.700 -0.140 0.000 1.066 178 E HN 0.225 nan 8.360 nan 0.000 0.396 179 V N 3.140 122.985 119.914 -0.114 0.000 2.387 179 V HA 0.138 4.259 4.120 0.002 0.000 0.260 179 V C 1.060 177.119 176.094 -0.059 0.000 1.054 179 V CA -0.484 61.774 62.300 -0.069 0.000 0.967 179 V CB 0.682 32.475 31.823 -0.050 0.000 1.036 179 V HN 0.675 nan 8.190 nan 0.000 0.481 180 G N 4.552 113.324 108.800 -0.047 0.000 2.340 180 G HA2 0.347 4.308 3.960 0.002 0.000 0.245 180 G HA3 0.347 4.308 3.960 0.002 0.000 0.245 180 G C 0.275 175.185 174.900 0.017 0.000 1.294 180 G CA -0.238 44.854 45.100 -0.013 0.000 0.896 180 G HN 0.758 nan 8.290 nan 0.000 0.522 181 L N 2.229 123.404 121.223 -0.080 0.000 3.184 181 L HA 0.448 4.789 4.340 0.002 0.000 0.283 181 L C 1.091 177.800 176.870 -0.269 0.000 1.218 181 L CA 0.301 55.107 54.840 -0.057 0.000 1.028 181 L CB 0.098 42.129 42.059 -0.047 0.000 1.400 181 L HN 0.868 nan 8.230 nan 0.000 0.591 182 G N -0.790 107.542 108.800 -0.781 0.000 2.336 182 G HA2 0.151 4.112 3.960 0.002 0.000 0.286 182 G HA3 0.151 4.112 3.960 0.002 0.000 0.286 182 G C -3.161 171.236 174.900 -0.837 0.000 1.269 182 G CA -0.765 43.464 45.100 -1.451 0.000 0.873 182 G HN -0.328 nan 8.290 nan 0.000 0.494 183 P HA 0.346 nan 4.420 nan 0.000 0.264 183 P C 0.674 177.767 177.300 -0.345 0.000 1.183 183 P CA 2.009 64.974 63.100 -0.226 0.000 0.763 183 P CB 1.064 32.658 31.700 -0.177 0.000 0.807 184 A N 3.707 126.300 122.820 -0.378 0.000 2.816 184 A HA -0.113 4.208 4.320 0.002 0.000 0.270 184 A C 1.586 178.747 177.584 -0.704 0.000 1.413 184 A CA 1.522 53.319 52.037 -0.401 0.000 0.866 184 A CB -2.426 16.509 19.000 -0.107 0.000 1.032 184 A HN 1.043 nan 8.150 nan 0.000 0.642 185 G N -2.678 105.388 108.800 -1.224 0.000 2.184 185 G HA2 -0.284 3.677 3.960 0.002 0.000 0.264 185 G HA3 -0.284 3.677 3.960 0.002 0.000 0.264 185 G C -0.001 174.718 174.900 -0.301 0.000 0.975 185 G CA 1.146 45.877 45.100 -0.615 0.000 0.642 185 G HN 1.383 nan 8.290 nan 0.000 0.536 186 Q N -0.807 118.825 119.800 -0.280 0.000 2.230 186 Q HA 0.636 4.977 4.340 0.002 0.000 0.248 186 Q C 0.120 176.037 176.000 -0.137 0.000 0.915 186 Q CA -1.008 54.715 55.803 -0.132 0.000 0.900 186 Q CB 1.832 30.544 28.738 -0.043 0.000 1.229 186 Q HN 0.269 nan 8.270 nan 0.000 0.439 187 L N 4.380 125.587 121.223 -0.025 0.000 2.448 187 L HA 0.179 4.520 4.340 0.002 0.000 0.278 187 L C -0.567 176.284 176.870 -0.030 0.000 1.201 187 L CA 0.886 55.717 54.840 -0.015 0.000 1.036 187 L CB -0.932 41.168 42.059 0.069 0.000 1.325 187 L HN 0.637 nan 8.230 nan 0.000 0.441 188 R N 2.067 122.417 120.500 -0.250 0.000 2.741 188 R HA 0.370 4.711 4.340 0.002 0.000 0.276 188 R C -1.596 174.380 176.300 -0.539 0.000 1.028 188 R CA -0.991 54.871 56.100 -0.397 0.000 0.865 188 R CB 0.477 30.653 30.300 -0.206 0.000 1.268 188 R HN 0.115 nan 8.270 nan 0.000 0.475 189 Y N 0.513 120.539 120.300 -0.456 0.000 2.403 189 Y HA 0.399 4.950 4.550 0.001 0.000 0.323 189 Y C -1.671 173.968 175.900 -0.436 0.000 1.226 189 Y CA -2.290 55.461 58.100 -0.581 0.000 1.235 189 Y CB 1.342 39.526 38.460 -0.460 0.000 1.248 189 Y HN 0.408 nan 8.280 nan 0.000 0.489 190 P HA 0.049 nan 4.420 nan 0.000 0.220 190 P C 0.060 177.258 177.300 -0.170 0.000 1.806 190 P CA 0.063 63.009 63.100 -0.257 0.000 0.976 190 P CB -0.088 31.552 31.700 -0.101 0.000 1.952 191 S N 0.098 115.722 115.700 -0.126 0.000 2.489 191 S HA -0.104 4.367 4.470 0.002 0.000 0.228 191 S C 0.714 175.331 174.600 0.027 0.000 0.995 191 S CA 0.165 58.399 58.200 0.058 0.000 0.934 191 S CB -0.996 62.271 63.200 0.112 0.000 0.771 191 S HN 0.401 nan 8.310 nan 0.000 0.522 192 Y N 0.238 120.309 120.300 -0.383 0.000 2.562 192 Y HA 0.619 5.170 4.550 0.002 0.000 0.363 192 Y C -3.200 172.324 175.900 -0.627 0.000 0.991 192 Y CA -3.970 53.508 58.100 -1.037 0.000 1.121 192 Y CB -0.062 37.307 38.460 -1.817 0.000 1.159 192 Y HN 0.003 nan 8.280 nan 0.000 0.651 193 P HA 0.137 nan 4.420 nan 0.000 0.280 193 P C -0.001 177.281 177.300 -0.030 0.000 1.300 193 P CA 0.060 63.021 63.100 -0.230 0.000 0.785 193 P CB 1.824 33.380 31.700 -0.241 0.000 0.874 194 Q N 1.877 121.745 119.800 0.113 0.000 2.226 194 Q HA -0.118 4.223 4.340 0.002 0.000 0.204 194 Q C 1.965 177.988 176.000 0.039 0.000 0.975 194 Q CA 1.947 57.848 55.803 0.163 0.000 0.866 194 Q CB -0.212 28.623 28.738 0.161 0.000 0.915 194 Q HN 0.594 nan 8.270 nan 0.000 0.440 195 S N -0.025 115.671 115.700 -0.006 0.000 2.507 195 S HA -0.130 4.341 4.470 0.002 0.000 0.235 195 S C 1.315 175.893 174.600 -0.037 0.000 0.988 195 S CA 0.754 58.940 58.200 -0.023 0.000 0.944 195 S CB 0.068 63.250 63.200 -0.029 0.000 0.762 195 S HN 0.366 nan 8.310 nan 0.000 0.526 196 Q N 0.051 119.803 119.800 -0.080 0.000 2.155 196 Q HA 0.401 4.742 4.340 0.002 0.000 0.220 196 Q C 0.901 176.861 176.000 -0.065 0.000 0.819 196 Q CA 0.131 55.885 55.803 -0.082 0.000 1.032 196 Q CB 0.954 29.610 28.738 -0.137 0.000 1.151 196 Q HN 0.674 nan 8.270 nan 0.000 0.487 197 G N 1.029 109.811 108.800 -0.031 0.000 2.175 197 G HA2 -0.270 3.691 3.960 0.002 0.000 0.244 197 G HA3 -0.270 3.691 3.960 0.002 0.000 0.244 197 G C -0.288 174.627 174.900 0.024 0.000 0.982 197 G CA -0.148 44.955 45.100 0.005 0.000 0.641 197 G HN 0.473 nan 8.290 nan 0.000 0.527 198 W N 2.067 123.257 121.300 -0.183 0.000 2.223 198 W HA 0.567 5.227 4.660 0.001 0.000 0.334 198 W C 0.205 176.716 176.519 -0.014 0.000 1.334 198 W CA 0.307 57.598 57.345 -0.091 0.000 1.246 198 W CB 0.472 29.847 29.460 -0.142 0.000 1.184 198 W HN 0.230 nan 8.180 nan 0.000 0.563 199 E N 5.886 125.424 120.200 -1.104 0.000 2.275 199 E HA 0.148 4.499 4.350 0.002 0.000 0.270 199 E C -1.357 174.285 176.600 -1.597 0.000 0.882 199 E CA -1.266 54.465 56.400 -1.116 0.000 0.758 199 E CB 1.736 31.138 29.700 -0.496 0.000 1.195 199 E HN 0.359 nan 8.360 nan 0.000 0.419 200 F N 5.229 124.188 119.950 -1.651 0.000 2.607 200 F HA 0.111 4.639 4.527 0.002 0.000 0.374 200 F C -1.525 173.895 175.800 -0.635 0.000 1.104 200 F CA -1.031 56.288 58.000 -1.135 0.000 1.296 200 F CB 0.763 39.287 39.000 -0.794 0.000 1.085 200 F HN 0.259 nan 8.300 nan 0.000 0.584 201 P HA 0.225 nan 4.420 nan 0.000 0.228 201 P C -0.090 177.127 177.300 -0.137 0.000 1.873 201 P CA -0.207 62.068 63.100 -1.375 0.000 1.033 201 P CB 0.063 30.735 31.700 -1.714 0.000 1.707 202 G N 1.457 110.246 108.800 -0.018 0.000 2.484 202 G HA2 0.061 4.022 3.960 0.002 0.000 0.235 202 G HA3 0.061 4.022 3.960 0.002 0.000 0.235 202 G C 1.217 176.610 174.900 0.821 0.000 1.282 202 G CA -0.548 44.793 45.100 0.401 0.000 0.857 202 G HN 0.382 nan 8.290 nan 0.000 0.571 203 I N 0.423 121.263 120.570 0.450 0.000 2.756 203 I HA 0.231 4.402 4.170 0.002 0.000 0.262 203 I C 1.275 177.508 176.117 0.193 0.000 1.225 203 I CA 0.601 62.000 61.300 0.164 0.000 1.472 203 I CB -0.910 36.885 38.000 -0.342 0.000 1.094 203 I HN 0.969 nan 8.210 nan 0.000 0.454 204 G N 1.264 110.300 108.800 0.394 0.000 2.725 204 G HA2 -0.187 3.774 3.960 0.002 0.000 0.220 204 G HA3 -0.187 3.774 3.960 0.002 0.000 0.220 204 G C -0.744 174.189 174.900 0.054 0.000 1.357 204 G CA -0.230 45.072 45.100 0.337 0.000 0.866 204 G HN 0.585 nan 8.290 nan 0.000 0.548 205 E N -1.234 118.962 120.200 -0.008 0.000 2.340 205 E HA 0.538 4.889 4.350 0.002 0.000 0.273 205 E C -0.809 175.692 176.600 -0.165 0.000 0.891 205 E CA -0.884 55.349 56.400 -0.278 0.000 0.757 205 E CB 1.497 30.843 29.700 -0.590 0.000 1.231 205 E HN 0.318 nan 8.360 nan 0.000 0.439 206 F N 1.591 121.509 119.950 -0.053 0.000 2.518 206 F HA 0.034 4.562 4.527 0.002 0.000 0.359 206 F C 1.275 177.149 175.800 0.124 0.000 1.118 206 F CA 0.153 58.105 58.000 -0.081 0.000 1.287 206 F CB 0.502 39.333 39.000 -0.283 0.000 1.132 206 F HN 0.208 nan 8.300 nan 0.000 0.587 207 Q N 2.874 122.859 119.800 0.309 0.000 2.354 207 Q HA 0.194 4.535 4.340 0.002 0.000 0.372 207 Q C 0.034 176.264 176.000 0.383 0.000 0.923 207 Q CA 0.045 56.042 55.803 0.324 0.000 1.123 207 Q CB 0.660 29.494 28.738 0.159 0.000 1.298 207 Q HN 0.788 nan 8.270 nan 0.000 0.419 208 C N -2.348 117.137 119.300 0.308 0.000 2.638 208 C HA 0.445 4.906 4.460 0.002 0.000 0.282 208 C C 0.693 175.690 174.990 0.011 0.000 1.473 208 C CA -0.678 58.491 59.018 0.253 0.000 1.781 208 C CB -1.617 26.328 27.740 0.342 0.000 2.780 208 C HN 0.320 nan 8.230 nan 0.000 0.531 209 Y N 1.937 122.371 120.300 0.223 0.000 2.457 209 Y HA 0.173 4.724 4.550 0.001 0.000 0.263 209 Y C 1.044 177.049 175.900 0.174 0.000 1.164 209 Y CA -0.508 57.680 58.100 0.146 0.000 1.274 209 Y CB -0.442 38.065 38.460 0.079 0.000 1.097 209 Y HN 0.540 nan 8.280 nan 0.000 0.523 210 D N 0.097 120.703 120.400 0.343 0.000 2.382 210 D HA -0.007 4.634 4.640 0.002 0.000 0.240 210 D C 1.264 177.677 176.300 0.188 0.000 1.146 210 D CA -0.389 53.781 54.000 0.283 0.000 0.897 210 D CB 0.841 41.841 40.800 0.335 0.000 1.197 210 D HN 0.289 nan 8.370 nan 0.000 0.432 211 K N 0.467 120.896 120.400 0.048 0.000 2.211 211 K HA -0.283 4.038 4.320 0.002 0.000 0.204 211 K C 1.168 177.697 176.600 -0.118 0.000 1.047 211 K CA 1.139 57.369 56.287 -0.096 0.000 0.935 211 K CB -0.484 31.860 32.500 -0.261 0.000 0.728 211 K HN 0.535 nan 8.250 nan 0.000 0.452 212 Y N 1.536 121.914 120.300 0.131 0.000 2.153 212 Y HA -0.037 4.514 4.550 0.001 0.000 0.289 212 Y C 2.295 178.326 175.900 0.219 0.000 1.127 212 Y CA 0.989 59.173 58.100 0.140 0.000 1.131 212 Y CB -0.374 38.151 38.460 0.108 0.000 0.995 212 Y HN -0.101 nan 8.280 nan 0.000 0.505 213 L N 0.072 121.555 121.223 0.433 0.000 2.093 213 L HA -0.223 4.118 4.340 0.002 0.000 0.208 213 L C 2.508 179.655 176.870 0.462 0.000 1.085 213 L CA 1.525 56.686 54.840 0.536 0.000 0.755 213 L CB -0.486 41.912 42.059 0.565 0.000 0.904 213 L HN 0.197 nan 8.230 nan 0.000 0.435 214 K N 0.485 121.040 120.400 0.259 0.000 2.057 214 K HA -0.198 4.123 4.320 0.002 0.000 0.207 214 K C 2.123 178.818 176.600 0.159 0.000 1.049 214 K CA 1.441 57.810 56.287 0.136 0.000 0.931 214 K CB -0.068 32.481 32.500 0.081 0.000 0.714 214 K HN 0.261 nan 8.250 nan 0.000 0.440 215 A N 1.392 124.300 122.820 0.147 0.000 1.930 215 A HA -0.198 4.123 4.320 0.002 0.000 0.217 215 A C 1.940 179.614 177.584 0.150 0.000 1.175 215 A CA 1.881 53.987 52.037 0.115 0.000 0.627 215 A CB -0.651 18.399 19.000 0.084 0.000 0.815 215 A HN 0.537 nan 8.150 nan 0.000 0.443 216 D N -0.842 119.716 120.400 0.263 0.000 2.097 216 D HA -0.190 4.451 4.640 0.002 0.000 0.195 216 D C 1.742 178.184 176.300 0.237 0.000 0.989 216 D CA 1.552 55.763 54.000 0.351 0.000 0.827 216 D CB -0.349 40.796 40.800 0.575 0.000 0.966 216 D HN 0.369 nan 8.370 nan 0.000 0.456 217 F N 1.588 121.446 119.950 -0.153 0.000 2.102 217 F HA -0.146 4.382 4.527 0.002 0.000 0.298 217 F C 2.127 177.747 175.800 -0.301 0.000 1.105 217 F CA 1.335 58.860 58.000 -0.793 0.000 1.239 217 F CB -0.124 38.181 39.000 -1.158 0.000 0.991 217 F HN -0.180 nan 8.300 nan 0.000 0.474 218 K N 0.770 121.064 120.400 -0.177 0.000 2.103 218 K HA -0.102 4.219 4.320 0.002 0.000 0.207 218 K C 2.305 178.786 176.600 -0.198 0.000 1.048 218 K CA 1.254 57.421 56.287 -0.200 0.000 0.930 218 K CB -1.143 31.347 32.500 -0.015 0.000 0.716 218 K HN 0.413 nan 8.250 nan 0.000 0.444 219 A N 1.178 123.941 122.820 -0.095 0.000 1.930 219 A HA -0.026 4.295 4.320 0.002 0.000 0.217 219 A C 2.397 179.942 177.584 -0.065 0.000 1.175 219 A CA 1.831 53.837 52.037 -0.051 0.000 0.627 219 A CB -0.498 18.518 19.000 0.027 0.000 0.815 219 A HN 0.283 nan 8.150 nan 0.000 0.443 220 A N 0.110 122.894 122.820 -0.061 0.000 1.877 220 A HA -0.032 4.289 4.320 0.002 0.000 0.216 220 A C 2.325 179.875 177.584 -0.057 0.000 1.186 220 A CA 2.272 54.346 52.037 0.062 0.000 0.620 220 A CB -1.296 17.814 19.000 0.184 0.000 0.822 220 A HN 1.138 nan 8.150 nan 0.000 0.443 221 V N -2.384 117.315 119.914 -0.360 0.000 2.515 221 V HA -0.031 4.090 4.120 0.002 0.000 0.250 221 V C 2.492 178.315 176.094 -0.452 0.000 1.058 221 V CA 1.767 63.733 62.300 -0.557 0.000 1.064 221 V CB -1.485 30.014 31.823 -0.540 0.000 0.675 221 V HN 0.509 nan 8.190 nan 0.000 0.461 222 A N 0.854 123.488 122.820 -0.309 0.000 1.898 222 A HA -0.117 4.204 4.320 0.002 0.000 0.216 222 A C 2.423 179.869 177.584 -0.229 0.000 1.181 222 A CA 1.762 53.646 52.037 -0.255 0.000 0.620 222 A CB -0.578 18.320 19.000 -0.169 0.000 0.819 222 A HN 0.552 nan 8.150 nan 0.000 0.442 223 R N -0.547 119.860 120.500 -0.155 0.000 2.189 223 R HA -0.013 4.328 4.340 0.002 0.000 0.223 223 R C 1.963 178.186 176.300 -0.129 0.000 1.092 223 R CA 0.929 56.971 56.100 -0.098 0.000 0.989 223 R CB -0.319 29.976 30.300 -0.009 0.000 0.876 223 R HN 0.491 nan 8.270 nan 0.000 0.457 224 A N 0.062 122.749 122.820 -0.222 0.000 2.251 224 A HA 0.226 4.547 4.320 0.002 0.000 0.209 224 A C 1.362 178.696 177.584 -0.417 0.000 1.187 224 A CA 0.740 52.619 52.037 -0.263 0.000 0.823 224 A CB 0.072 18.778 19.000 -0.491 0.000 0.846 224 A HN 0.420 nan 8.150 nan 0.000 0.486 225 G N -1.220 107.287 108.800 -0.487 0.000 2.141 225 G HA2 -0.189 3.772 3.960 0.002 0.000 0.242 225 G HA3 -0.189 3.772 3.960 0.002 0.000 0.242 225 G C -0.020 174.249 174.900 -1.051 0.000 0.982 225 G CA 0.277 44.984 45.100 -0.654 0.000 0.662 225 G HN 0.684 nan 8.290 nan 0.000 0.527 226 H N -0.264 118.357 119.070 -0.748 0.000 2.379 226 H HA 0.215 4.772 4.556 0.002 0.000 0.229 226 H C -1.766 173.122 175.328 -0.732 0.000 1.423 226 H CA -0.661 54.775 56.048 -1.020 0.000 1.375 226 H CB 1.492 29.892 29.762 -2.269 0.000 1.592 226 H HN 0.262 nan 8.280 nan 0.000 0.507 227 P HA -0.171 nan 4.420 nan 0.000 0.221 227 P C 1.316 178.530 177.300 -0.142 0.000 1.145 227 P CA 1.122 64.078 63.100 -0.240 0.000 0.795 227 P CB 0.469 32.055 31.700 -0.189 0.000 0.775 228 E N -1.314 118.810 120.200 -0.127 0.000 2.427 228 E HA -0.114 4.237 4.350 0.002 0.000 0.196 228 E C 0.294 176.982 176.600 0.147 0.000 1.028 228 E CA 0.066 56.464 56.400 -0.003 0.000 0.864 228 E CB -0.855 28.846 29.700 0.003 0.000 0.813 228 E HN 0.168 nan 8.360 nan 0.000 0.514 229 W N 2.541 123.815 121.300 -0.045 0.000 2.264 229 W HA 0.148 4.809 4.660 0.002 0.000 0.331 229 W C 0.770 177.348 176.519 0.097 0.000 1.364 229 W CA -0.328 57.012 57.345 -0.009 0.000 1.253 229 W CB 0.231 29.651 29.460 -0.067 0.000 1.215 229 W HN -0.058 nan 8.180 nan 0.000 0.561 230 E N 1.906 122.294 120.200 0.314 0.000 2.281 230 E HA 0.413 4.764 4.350 0.002 0.000 0.262 230 E C -0.142 176.450 176.600 -0.013 0.000 0.933 230 E CA -1.248 55.281 56.400 0.214 0.000 0.809 230 E CB 1.566 31.307 29.700 0.068 0.000 1.242 230 E HN 0.209 nan 8.360 nan 0.000 0.418 231 L N 1.769 122.787 121.223 -0.342 0.000 2.482 231 L HA 0.119 4.460 4.340 0.002 0.000 0.273 231 L C -1.924 174.557 176.870 -0.648 0.000 1.228 231 L CA -1.468 52.828 54.840 -0.907 0.000 0.827 231 L CB -0.323 41.165 42.059 -0.951 0.000 1.099 231 L HN 0.147 nan 8.230 nan 0.000 0.494 232 P HA -0.086 nan 4.420 nan 0.000 0.261 232 P C -0.554 176.560 177.300 -0.310 0.000 1.173 232 P CA 0.405 63.100 63.100 -0.675 0.000 0.760 232 P CB 0.304 31.318 31.700 -1.143 0.000 0.783 233 D N 1.460 121.742 120.400 -0.195 0.000 2.527 233 D HA -0.013 4.628 4.640 0.002 0.000 0.224 233 D C -0.083 176.161 176.300 -0.093 0.000 1.217 233 D CA 0.029 53.958 54.000 -0.119 0.000 0.819 233 D CB -0.011 40.739 40.800 -0.084 0.000 1.061 233 D HN 0.310 nan 8.370 nan 0.000 0.515 234 D N -0.073 120.278 120.400 -0.082 0.000 2.673 234 D HA 0.247 4.888 4.640 0.002 0.000 0.278 234 D C 0.852 177.144 176.300 -0.012 0.000 1.393 234 D CA -0.421 53.559 54.000 -0.032 0.000 0.805 234 D CB 0.159 40.959 40.800 -0.000 0.000 1.110 234 D HN 0.100 nan 8.370 nan 0.000 0.476 235 A N 0.239 123.005 122.820 -0.090 0.000 2.275 235 A HA 0.621 4.942 4.320 0.002 0.000 0.212 235 A C 1.460 179.030 177.584 -0.023 0.000 1.201 235 A CA 0.448 52.427 52.037 -0.096 0.000 0.843 235 A CB -0.525 18.319 19.000 -0.261 0.000 0.873 235 A HN 0.646 nan 8.150 nan 0.000 0.492 236 G N -0.132 108.639 108.800 -0.048 0.000 2.598 236 G HA2 -0.231 3.730 3.960 0.002 0.000 0.244 236 G HA3 -0.231 3.730 3.960 0.002 0.000 0.244 236 G C -0.216 174.620 174.900 -0.107 0.000 1.302 236 G CA 0.254 45.323 45.100 -0.051 0.000 0.903 236 G HN 0.620 nan 8.290 nan 0.000 0.575 237 K N -1.319 119.029 120.400 -0.086 0.000 2.346 237 K HA 0.588 4.909 4.320 0.002 0.000 0.238 237 K C 0.939 177.516 176.600 -0.038 0.000 1.039 237 K CA -0.861 55.343 56.287 -0.139 0.000 0.861 237 K CB 1.236 33.692 32.500 -0.073 0.000 1.278 237 K HN 0.372 nan 8.250 nan 0.000 0.460 238 Y N 0.984 121.344 120.300 0.099 0.000 2.062 238 Y HA -0.312 4.239 4.550 0.002 0.000 0.273 238 Y C 1.313 177.379 175.900 0.277 0.000 1.206 238 Y CA 2.014 60.257 58.100 0.238 0.000 1.125 238 Y CB -0.606 38.036 38.460 0.304 0.000 0.951 238 Y HN 0.615 nan 8.280 nan 0.000 0.501 239 N N -0.187 118.692 118.700 0.299 0.000 2.313 239 N HA 0.004 4.745 4.740 0.002 0.000 0.207 239 N C -0.575 174.988 175.510 0.088 0.000 1.141 239 N CA -0.279 52.854 53.050 0.140 0.000 0.830 239 N CB 0.136 38.650 38.487 0.045 0.000 1.008 239 N HN 0.221 nan 8.380 nan 0.000 0.481 240 D N 0.720 121.168 120.400 0.079 0.000 2.383 240 D HA 0.125 4.766 4.640 0.002 0.000 0.248 240 D C 0.335 176.622 176.300 -0.021 0.000 1.170 240 D CA -0.229 53.782 54.000 0.019 0.000 0.977 240 D CB 1.374 42.170 40.800 -0.007 0.000 1.120 240 D HN -0.131 nan 8.370 nan 0.000 0.481 241 V N -1.440 118.423 119.914 -0.085 0.000 2.732 241 V HA 0.394 4.515 4.120 0.002 0.000 0.310 241 V C -1.762 174.092 176.094 -0.400 0.000 1.053 241 V CA -1.482 60.655 62.300 -0.272 0.000 0.957 241 V CB 1.638 33.413 31.823 -0.079 0.000 1.018 241 V HN 0.354 nan 8.190 nan 0.000 0.452 242 P HA -0.225 nan 4.420 nan 0.000 0.216 242 P C 1.231 178.435 177.300 -0.161 0.000 1.153 242 P CA 2.033 64.862 63.100 -0.451 0.000 0.858 242 P CB 0.123 31.421 31.700 -0.669 0.000 0.789 243 E N 0.876 120.981 120.200 -0.158 0.000 2.409 243 E HA -0.104 4.247 4.350 0.002 0.000 0.198 243 E C 1.538 178.124 176.600 -0.023 0.000 1.024 243 E CA 1.422 57.791 56.400 -0.052 0.000 0.861 243 E CB -0.904 28.779 29.700 -0.029 0.000 0.788 243 E HN 0.367 nan 8.360 nan 0.000 0.521 244 S N 0.376 116.055 115.700 -0.035 0.000 2.593 244 S HA 0.016 4.486 4.470 0.002 0.000 0.217 244 S C 0.893 175.496 174.600 0.005 0.000 0.966 244 S CA 0.123 58.316 58.200 -0.013 0.000 0.914 244 S CB -0.334 62.856 63.200 -0.017 0.000 0.776 244 S HN 0.357 nan 8.310 nan 0.000 0.523 245 T N -2.778 111.792 114.554 0.027 0.000 2.885 245 T HA 0.697 5.048 4.350 0.002 0.000 0.285 245 T C 1.192 175.924 174.700 0.054 0.000 1.019 245 T CA -0.221 61.913 62.100 0.056 0.000 1.010 245 T CB 1.430 70.379 68.868 0.134 0.000 1.022 245 T HN 0.051 nan 8.240 nan 0.000 0.466 246 G N 0.273 109.096 108.800 0.037 0.000 2.448 246 G HA2 -0.019 3.942 3.960 0.002 0.000 0.218 246 G HA3 -0.019 3.942 3.960 0.002 0.000 0.218 246 G C 0.927 175.832 174.900 0.008 0.000 1.135 246 G CA -0.011 45.100 45.100 0.018 0.000 0.784 246 G HN 0.695 nan 8.290 nan 0.000 0.543 247 F N 0.316 120.167 119.950 -0.166 0.000 2.163 247 F HA 0.209 4.737 4.527 0.002 0.000 0.297 247 F C 1.710 177.304 175.800 -0.344 0.000 1.094 247 F CA 0.934 58.738 58.000 -0.326 0.000 1.290 247 F CB 0.193 38.840 39.000 -0.587 0.000 1.017 247 F HN 0.103 nan 8.300 nan 0.000 0.483 248 F N 0.693 120.690 119.950 0.078 0.000 2.721 248 F HA 0.164 4.692 4.527 0.001 0.000 0.301 248 F C 1.017 176.730 175.800 -0.146 0.000 1.096 248 F CA -0.398 57.486 58.000 -0.193 0.000 1.308 248 F CB -0.802 38.065 39.000 -0.223 0.000 1.086 248 F HN -0.209 nan 8.300 nan 0.000 0.587 249 K N 0.103 120.572 120.400 0.114 0.000 2.230 249 K HA 0.191 4.512 4.320 0.002 0.000 0.253 249 K C 0.669 177.371 176.600 0.169 0.000 1.008 249 K CA -0.382 55.961 56.287 0.094 0.000 0.910 249 K CB 0.461 32.993 32.500 0.054 0.000 0.994 249 K HN -0.061 nan 8.250 nan 0.000 0.495 250 S N 1.350 117.127 115.700 0.128 0.000 2.552 250 S HA -0.047 4.424 4.470 0.002 0.000 0.289 250 S C -0.008 174.639 174.600 0.078 0.000 1.304 250 S CA 0.175 58.454 58.200 0.132 0.000 1.063 250 S CB -0.622 62.624 63.200 0.077 0.000 0.848 250 S HN 0.840 nan 8.310 nan 0.000 0.499 251 N N 1.358 120.079 118.700 0.034 0.000 2.753 251 N HA -0.138 4.603 4.740 0.002 0.000 0.251 251 N C 0.342 175.812 175.510 -0.066 0.000 1.097 251 N CA 1.209 54.229 53.050 -0.051 0.000 0.786 251 N CB -1.860 36.607 38.487 -0.033 0.000 1.137 251 N HN 0.753 nan 8.380 nan 0.000 0.566 252 G N -0.556 108.244 108.800 -0.001 0.000 2.570 252 G HA2 0.228 4.189 3.960 0.002 0.000 0.276 252 G HA3 0.228 4.189 3.960 0.002 0.000 0.276 252 G C 1.124 175.912 174.900 -0.187 0.000 1.346 252 G CA 0.571 45.652 45.100 -0.031 0.000 1.034 252 G HN 0.139 nan 8.290 nan 0.000 0.512 253 T N -0.136 114.244 114.554 -0.289 0.000 2.849 253 T HA -0.208 4.143 4.350 0.002 0.000 0.270 253 T C 1.990 176.266 174.700 -0.707 0.000 1.066 253 T CA 2.095 63.926 62.100 -0.448 0.000 1.130 253 T CB -0.419 68.233 68.868 -0.360 0.000 0.864 253 T HN 0.626 nan 8.240 nan 0.000 0.481 254 Y N 1.873 121.465 120.300 -1.180 0.000 2.483 254 Y HA 0.033 4.584 4.550 0.002 0.000 0.291 254 Y C 1.929 177.634 175.900 -0.325 0.000 1.143 254 Y CA 0.236 57.773 58.100 -0.938 0.000 1.289 254 Y CB -0.981 37.063 38.460 -0.694 0.000 0.983 254 Y HN 0.185 nan 8.280 nan 0.000 0.556 255 V N -1.529 117.960 119.914 -0.709 0.000 3.621 255 V HA 0.241 4.362 4.120 0.002 0.000 0.285 255 V C 0.777 176.702 176.094 -0.282 0.000 1.346 255 V CA 0.135 62.115 62.300 -0.533 0.000 1.104 255 V CB -1.286 30.159 31.823 -0.630 0.000 0.913 255 V HN 0.472 nan 8.190 nan 0.000 0.432 256 T N -2.900 111.494 114.554 -0.266 0.000 2.849 256 T HA 0.284 4.635 4.350 0.002 0.000 0.284 256 T C 0.973 175.584 174.700 -0.148 0.000 1.004 256 T CA 0.449 62.436 62.100 -0.188 0.000 1.021 256 T CB 1.780 70.522 68.868 -0.210 0.000 1.013 256 T HN 0.419 nan 8.240 nan 0.000 0.527 257 E N 0.431 120.573 120.200 -0.097 0.000 2.085 257 E HA -0.234 4.117 4.350 0.002 0.000 0.194 257 E C 2.046 178.526 176.600 -0.200 0.000 0.994 257 E CA 1.360 57.747 56.400 -0.022 0.000 0.801 257 E CB -0.088 29.668 29.700 0.094 0.000 0.743 257 E HN 0.764 nan 8.360 nan 0.000 0.453 258 K N -0.313 119.733 120.400 -0.591 0.000 2.026 258 K HA -0.125 4.196 4.320 0.002 0.000 0.208 258 K C 2.132 178.435 176.600 -0.496 0.000 1.048 258 K CA 1.528 57.047 56.287 -1.280 0.000 0.929 258 K CB -0.389 31.285 32.500 -1.377 0.000 0.713 258 K HN 0.198 nan 8.250 nan 0.000 0.439 259 G N 1.231 109.864 108.800 -0.279 0.000 2.418 259 G HA2 -0.228 3.733 3.960 0.002 0.000 0.217 259 G HA3 -0.228 3.733 3.960 0.002 0.000 0.217 259 G C 1.317 176.258 174.900 0.069 0.000 1.158 259 G CA 0.723 45.783 45.100 -0.066 0.000 0.771 259 G HN 0.299 nan 8.290 nan 0.000 0.545 260 K N -0.617 119.805 120.400 0.037 0.000 2.097 260 K HA -0.018 4.303 4.320 0.002 0.000 0.206 260 K C 2.142 178.855 176.600 0.189 0.000 1.049 260 K CA 0.989 57.366 56.287 0.150 0.000 0.933 260 K CB -0.287 32.311 32.500 0.164 0.000 0.717 260 K HN 0.335 nan 8.250 nan 0.000 0.442 261 F N 1.006 121.007 119.950 0.086 0.000 2.134 261 F HA -0.218 4.310 4.527 0.002 0.000 0.299 261 F C 2.044 177.995 175.800 0.252 0.000 1.097 261 F CA 1.216 59.332 58.000 0.193 0.000 1.264 261 F CB -0.283 38.876 39.000 0.264 0.000 1.001 261 F HN -0.032 nan 8.300 nan 0.000 0.479 262 F N 0.815 120.922 119.950 0.260 0.000 2.102 262 F HA -0.191 4.337 4.527 0.001 0.000 0.298 262 F C 1.856 177.693 175.800 0.062 0.000 1.105 262 F CA 1.832 59.963 58.000 0.218 0.000 1.239 262 F CB -0.818 38.149 39.000 -0.056 0.000 0.991 262 F HN -0.045 nan 8.300 nan 0.000 0.474 263 L N -0.301 120.691 121.223 -0.386 0.000 2.083 263 L HA -0.228 4.113 4.340 0.002 0.000 0.209 263 L C 2.341 178.907 176.870 -0.506 0.000 1.083 263 L CA 1.780 56.195 54.840 -0.709 0.000 0.752 263 L CB -1.175 40.248 42.059 -1.061 0.000 0.899 263 L HN 0.191 nan 8.230 nan 0.000 0.433 264 T N -1.465 112.970 114.554 -0.198 0.000 2.737 264 T HA -0.233 4.117 4.350 0.002 0.000 0.265 264 T C 1.342 176.001 174.700 -0.068 0.000 1.038 264 T CA 1.419 63.537 62.100 0.030 0.000 1.144 264 T CB -0.369 68.526 68.868 0.046 0.000 0.866 264 T HN 0.526 nan 8.240 nan 0.000 0.434 265 W N 0.906 122.012 121.300 -0.324 0.000 2.355 265 W HA -0.199 4.462 4.660 0.001 0.000 0.309 265 W C 2.079 178.528 176.519 -0.117 0.000 1.206 265 W CA 0.858 58.069 57.345 -0.223 0.000 1.284 265 W CB -0.662 28.705 29.460 -0.154 0.000 1.145 265 W HN 0.250 nan 8.180 nan 0.000 0.502 266 Y N 1.911 121.929 120.300 -0.469 0.000 2.128 266 Y HA -0.277 4.274 4.550 0.001 0.000 0.284 266 Y C 2.937 178.634 175.900 -0.338 0.000 1.154 266 Y CA 2.989 60.689 58.100 -0.667 0.000 1.149 266 Y CB -0.982 36.939 38.460 -0.898 0.000 0.976 266 Y HN 0.075 nan 8.280 nan 0.000 0.505 267 S N -0.832 114.772 115.700 -0.160 0.000 2.406 267 S HA -0.169 4.302 4.470 0.002 0.000 0.228 267 S C 1.743 176.267 174.600 -0.127 0.000 1.020 267 S CA 1.222 59.366 58.200 -0.093 0.000 0.965 267 S CB -0.892 62.358 63.200 0.083 0.000 0.798 267 S HN 0.618 nan 8.310 nan 0.000 0.488 268 N N 1.471 120.077 118.700 -0.157 0.000 2.223 268 N HA -0.057 4.684 4.740 0.002 0.000 0.185 268 N C 1.535 176.931 175.510 -0.191 0.000 1.016 268 N CA 0.954 53.920 53.050 -0.141 0.000 0.863 268 N CB -0.046 38.362 38.487 -0.131 0.000 0.983 268 N HN 0.258 nan 8.380 nan 0.000 0.429 269 K N 1.194 121.392 120.400 -0.336 0.000 2.103 269 K HA -0.100 4.221 4.320 0.002 0.000 0.207 269 K C 1.955 178.440 176.600 -0.191 0.000 1.048 269 K CA 0.812 56.919 56.287 -0.300 0.000 0.930 269 K CB -0.503 31.744 32.500 -0.422 0.000 0.716 269 K HN 0.323 nan 8.250 nan 0.000 0.444 270 L N 0.371 121.452 121.223 -0.236 0.000 2.109 270 L HA -0.100 4.241 4.340 0.002 0.000 0.207 270 L C 2.457 179.310 176.870 -0.029 0.000 1.086 270 L CA 0.662 55.394 54.840 -0.181 0.000 0.760 270 L CB -0.456 41.446 42.059 -0.262 0.000 0.910 270 L HN 0.079 nan 8.230 nan 0.000 0.437 271 L N -0.087 121.116 121.223 -0.034 0.000 2.012 271 L HA -0.239 4.102 4.340 0.002 0.000 0.210 271 L C 2.370 179.250 176.870 0.017 0.000 1.073 271 L CA 1.277 56.119 54.840 0.002 0.000 0.748 271 L CB -0.581 41.475 42.059 -0.004 0.000 0.891 271 L HN 0.394 nan 8.230 nan 0.000 0.431 272 N N -1.163 117.542 118.700 0.009 0.000 2.270 272 N HA -0.192 4.549 4.740 0.002 0.000 0.181 272 N C 1.780 177.323 175.510 0.056 0.000 1.016 272 N CA 1.027 54.094 53.050 0.028 0.000 0.870 272 N CB -0.319 38.178 38.487 0.016 0.000 0.979 272 N HN 0.427 nan 8.380 nan 0.000 0.431 273 H N 0.432 119.475 119.070 -0.044 0.000 2.321 273 H HA -0.019 4.538 4.556 0.001 0.000 0.300 273 H C 2.033 177.347 175.328 -0.024 0.000 1.087 273 H CA 2.207 58.237 56.048 -0.029 0.000 1.319 273 H CB -0.558 29.173 29.762 -0.051 0.000 1.379 273 H HN 0.183 nan 8.280 nan 0.000 0.501 274 G N -0.566 108.211 108.800 -0.038 0.000 2.402 274 G HA2 -0.278 3.683 3.960 0.002 0.000 0.216 274 G HA3 -0.278 3.683 3.960 0.002 0.000 0.216 274 G C 1.552 176.381 174.900 -0.118 0.000 1.162 274 G CA 0.898 45.927 45.100 -0.118 0.000 0.777 274 G HN 0.507 nan 8.290 nan 0.000 0.539 275 D N 0.294 120.680 120.400 -0.023 0.000 2.097 275 D HA -0.093 4.548 4.640 0.002 0.000 0.195 275 D C 2.618 178.927 176.300 0.016 0.000 0.989 275 D CA 1.116 55.155 54.000 0.065 0.000 0.827 275 D CB -0.177 40.689 40.800 0.110 0.000 0.966 275 D HN 0.399 nan 8.370 nan 0.000 0.456 276 Q N -0.520 119.271 119.800 -0.014 0.000 2.119 276 Q HA -0.051 4.290 4.340 0.002 0.000 0.201 276 Q C 2.432 178.393 176.000 -0.065 0.000 0.972 276 Q CA 0.931 56.723 55.803 -0.018 0.000 0.847 276 Q CB 0.054 28.788 28.738 -0.008 0.000 0.903 276 Q HN 0.415 nan 8.270 nan 0.000 0.433 277 I N 0.210 120.695 120.570 -0.141 0.000 2.439 277 I HA -0.225 3.946 4.170 0.002 0.000 0.251 277 I C 1.942 177.973 176.117 -0.144 0.000 1.139 277 I CA 0.739 61.952 61.300 -0.144 0.000 1.438 277 I CB -0.046 37.808 38.000 -0.243 0.000 1.085 277 I HN 0.195 nan 8.210 nan 0.000 0.427 278 L N 0.264 121.334 121.223 -0.254 0.000 2.201 278 L HA -0.211 4.130 4.340 0.002 0.000 0.212 278 L C 2.045 178.745 176.870 -0.284 0.000 1.105 278 L CA 1.015 55.610 54.840 -0.409 0.000 0.775 278 L CB -0.571 40.928 42.059 -0.933 0.000 0.913 278 L HN 0.266 nan 8.230 nan 0.000 0.440 279 D N -0.066 120.264 120.400 -0.115 0.000 2.123 279 D HA -0.177 4.464 4.640 0.002 0.000 0.196 279 D C 2.134 178.463 176.300 0.048 0.000 0.992 279 D CA 1.090 55.137 54.000 0.078 0.000 0.833 279 D CB 0.042 40.899 40.800 0.095 0.000 0.954 279 D HN 0.276 nan 8.370 nan 0.000 0.455 280 E N 0.560 120.769 120.200 0.014 0.000 2.152 280 E HA -0.050 4.301 4.350 0.002 0.000 0.192 280 E C 2.058 178.694 176.600 0.060 0.000 0.983 280 E CA 0.579 56.997 56.400 0.030 0.000 0.818 280 E CB -0.241 29.470 29.700 0.018 0.000 0.758 280 E HN 0.210 nan 8.360 nan 0.000 0.467 281 A N 1.521 124.387 122.820 0.076 0.000 1.930 281 A HA -0.208 4.113 4.320 0.002 0.000 0.217 281 A C 2.067 179.797 177.584 0.242 0.000 1.175 281 A CA 1.761 53.914 52.037 0.194 0.000 0.627 281 A CB -0.682 18.402 19.000 0.140 0.000 0.815 281 A HN 0.278 nan 8.150 nan 0.000 0.443 282 N N -0.261 118.530 118.700 0.151 0.000 2.120 282 N HA -0.153 4.588 4.740 0.002 0.000 0.188 282 N C 1.631 177.224 175.510 0.138 0.000 1.024 282 N CA 1.919 55.073 53.050 0.174 0.000 0.852 282 N CB -0.215 38.384 38.487 0.187 0.000 1.003 282 N HN 0.516 nan 8.380 nan 0.000 0.424 283 K N -0.177 120.277 120.400 0.091 0.000 2.026 283 K HA -0.021 4.300 4.320 0.002 0.000 0.208 283 K C 2.087 178.684 176.600 -0.004 0.000 1.048 283 K CA 1.248 57.562 56.287 0.046 0.000 0.929 283 K CB -0.244 32.274 32.500 0.031 0.000 0.713 283 K HN 0.253 nan 8.250 nan 0.000 0.439 284 A N 0.676 123.466 122.820 -0.050 0.000 1.902 284 A HA -0.117 4.204 4.320 0.002 0.000 0.217 284 A C 1.504 178.834 177.584 -0.424 0.000 1.181 284 A CA 1.347 53.224 52.037 -0.268 0.000 0.623 284 A CB -0.441 18.321 19.000 -0.397 0.000 0.818 284 A HN 0.253 nan 8.150 nan 0.000 0.443 285 F N -1.093 118.882 119.950 0.042 0.000 2.641 285 F HA 0.334 4.862 4.527 0.001 0.000 0.302 285 F C 0.402 176.221 175.800 0.033 0.000 1.098 285 F CA -1.057 56.966 58.000 0.039 0.000 1.318 285 F CB -0.109 38.919 39.000 0.046 0.000 1.035 285 F HN 0.078 nan 8.300 nan 0.000 0.551 286 L N 1.101 122.403 121.223 0.131 0.000 2.640 286 L HA 0.269 4.610 4.340 0.002 0.000 0.280 286 L C 1.264 178.180 176.870 0.076 0.000 1.229 286 L CA 1.109 56.008 54.840 0.097 0.000 0.919 286 L CB -0.021 42.074 42.059 0.059 0.000 1.168 286 L HN 0.507 nan 8.230 nan 0.000 0.496 287 G N 2.235 111.077 108.800 0.070 0.000 2.225 287 G HA2 -0.283 3.678 3.960 0.002 0.000 0.254 287 G HA3 -0.283 3.678 3.960 0.002 0.000 0.254 287 G C 0.543 175.479 174.900 0.060 0.000 0.988 287 G CA 0.064 45.194 45.100 0.049 0.000 0.625 287 G HN 0.846 nan 8.290 nan 0.000 0.527 288 C N 1.415 120.775 119.300 0.101 0.000 2.605 288 C HA 0.470 4.931 4.460 0.002 0.000 0.404 288 C C 1.232 176.270 174.990 0.081 0.000 1.284 288 C CA -0.244 58.840 59.018 0.112 0.000 2.199 288 C CB 0.834 28.700 27.740 0.210 0.000 2.647 288 C HN 0.435 nan 8.230 nan 0.000 0.604 289 K N 2.204 122.643 120.400 0.064 0.000 2.278 289 K HA 0.380 4.701 4.320 0.002 0.000 0.237 289 K C -0.250 176.378 176.600 0.048 0.000 1.229 289 K CA 0.053 56.368 56.287 0.047 0.000 1.155 289 K CB -0.186 32.338 32.500 0.039 0.000 1.590 289 K HN 0.633 nan 8.250 nan 0.000 0.290 290 V N -2.286 117.650 119.914 0.038 0.000 3.216 290 V HA 0.491 4.612 4.120 0.002 0.000 0.302 290 V C -1.052 175.039 176.094 -0.005 0.000 1.286 290 V CA -1.345 60.957 62.300 0.005 0.000 1.048 290 V CB 2.076 33.864 31.823 -0.058 0.000 1.081 290 V HN 0.222 nan 8.190 nan 0.000 0.442 291 K N 1.566 121.957 120.400 -0.015 0.000 2.221 291 K HA 0.774 5.095 4.320 0.002 0.000 0.243 291 K C -1.274 175.288 176.600 -0.063 0.000 0.968 291 K CA -0.819 55.462 56.287 -0.011 0.000 0.846 291 K CB 2.314 34.831 32.500 0.028 0.000 1.141 291 K HN 0.641 nan 8.250 nan 0.000 0.434 292 L N 1.291 122.488 121.223 -0.043 0.000 2.344 292 L HA 0.710 5.051 4.340 0.002 0.000 0.272 292 L C -0.274 176.566 176.870 -0.051 0.000 1.035 292 L CA -0.658 54.139 54.840 -0.072 0.000 0.807 292 L CB 1.670 43.711 42.059 -0.031 0.000 1.237 292 L HN 0.742 nan 8.230 nan 0.000 0.442 293 A N 2.656 125.435 122.820 -0.068 0.000 2.606 293 A HA 0.855 5.176 4.320 0.002 0.000 0.293 293 A C -1.122 176.431 177.584 -0.052 0.000 1.082 293 A CA -0.504 51.507 52.037 -0.043 0.000 0.685 293 A CB 1.935 20.920 19.000 -0.026 0.000 1.284 293 A HN 0.706 nan 8.150 nan 0.000 0.408 294 I N -2.140 118.412 120.570 -0.030 0.000 3.145 294 I HA 0.742 4.913 4.170 0.002 0.000 0.313 294 I C -0.918 175.196 176.117 -0.004 0.000 1.122 294 I CA -1.026 60.255 61.300 -0.031 0.000 0.987 294 I CB 2.389 40.372 38.000 -0.028 0.000 1.236 294 I HN 0.471 nan 8.210 nan 0.000 0.453 295 K N 2.687 123.084 120.400 -0.005 0.000 2.292 295 K HA 0.678 4.999 4.320 0.002 0.000 0.257 295 K C -1.448 175.192 176.600 0.067 0.000 0.940 295 K CA -0.841 55.459 56.287 0.022 0.000 0.811 295 K CB 2.720 35.209 32.500 -0.018 0.000 1.120 295 K HN 0.438 nan 8.250 nan 0.000 0.428 296 V N 1.790 121.782 119.914 0.130 0.000 2.417 296 V HA 0.182 4.303 4.120 0.002 0.000 0.291 296 V C 0.168 176.375 176.094 0.189 0.000 1.024 296 V CA -0.664 61.754 62.300 0.197 0.000 0.861 296 V CB 1.686 33.606 31.823 0.162 0.000 0.985 296 V HN 0.803 nan 8.190 nan 0.000 0.436 297 S N 3.279 119.130 115.700 0.252 0.000 2.592 297 S HA 0.485 4.956 4.470 0.002 0.000 0.271 297 S C 0.561 175.209 174.600 0.079 0.000 1.326 297 S CA 0.016 58.313 58.200 0.161 0.000 1.024 297 S CB 0.901 64.286 63.200 0.309 0.000 0.921 297 S HN 1.076 nan 8.310 nan 0.000 0.527 298 G N 3.915 112.624 108.800 -0.153 0.000 2.571 298 G HA2 0.464 4.425 3.960 0.002 0.000 0.327 298 G HA3 0.464 4.425 3.960 0.002 0.000 0.327 298 G C -0.286 174.606 174.900 -0.013 0.000 1.008 298 G CA -0.491 44.496 45.100 -0.187 0.000 1.136 298 G HN 0.654 nan 8.290 nan 0.000 0.444 299 I N 4.152 124.684 120.570 -0.063 0.000 2.257 299 I HA 0.124 4.295 4.170 0.002 0.000 0.290 299 I C 1.106 177.003 176.117 -0.367 0.000 1.137 299 I CA -0.654 60.297 61.300 -0.582 0.000 1.255 299 I CB -0.269 37.455 38.000 -0.460 0.000 1.485 299 I HN 0.748 nan 8.210 nan 0.000 0.534 300 H N 2.912 121.944 119.070 -0.064 0.000 2.535 300 H HA 0.022 4.579 4.556 0.001 0.000 0.273 300 H C 0.302 175.764 175.328 0.223 0.000 0.983 300 H CA -0.601 55.510 56.048 0.105 0.000 1.238 300 H CB -0.465 29.366 29.762 0.115 0.000 1.412 300 H HN 0.524 nan 8.280 nan 0.000 0.562 301 W N -0.344 120.846 121.300 -0.183 0.000 2.238 301 W HA 0.299 4.960 4.660 0.002 0.000 0.321 301 W C -0.475 175.969 176.519 -0.126 0.000 1.293 301 W CA -1.277 55.921 57.345 -0.245 0.000 1.204 301 W CB 0.235 29.402 29.460 -0.488 0.000 1.167 301 W HN 0.323 nan 8.180 nan 0.000 0.553 302 W N 0.548 121.915 121.300 0.111 0.000 2.046 302 W HA -0.375 4.286 4.660 0.001 0.000 0.263 302 W C 1.400 177.835 176.519 -0.141 0.000 1.048 302 W CA 0.624 57.940 57.345 -0.048 0.000 0.474 302 W CB -2.317 27.062 29.460 -0.134 0.000 2.069 302 W HN 0.702 nan 8.180 nan 0.000 1.264 303 Y N 1.369 121.654 120.300 -0.024 0.000 2.333 303 Y HA -0.088 4.463 4.550 0.002 0.000 0.290 303 Y C 2.035 177.772 175.900 -0.271 0.000 1.144 303 Y CA 2.218 60.240 58.100 -0.129 0.000 1.228 303 Y CB -0.070 38.439 38.460 0.082 0.000 0.985 303 Y HN -0.053 nan 8.280 nan 0.000 0.542 304 K N 0.541 120.960 120.400 0.031 0.000 2.458 304 K HA 0.119 4.440 4.320 0.002 0.000 0.194 304 K C -0.237 176.337 176.600 -0.043 0.000 1.024 304 K CA 0.364 56.656 56.287 0.009 0.000 1.108 304 K CB 0.077 32.629 32.500 0.087 0.000 0.846 304 K HN 0.163 nan 8.250 nan 0.000 0.518 305 V N -3.010 116.841 119.914 -0.105 0.000 2.815 305 V HA 0.263 4.384 4.120 0.002 0.000 0.314 305 V C 1.139 177.167 176.094 -0.109 0.000 1.064 305 V CA -0.940 61.344 62.300 -0.026 0.000 0.952 305 V CB 2.022 33.911 31.823 0.110 0.000 1.020 305 V HN 0.010 nan 8.190 nan 0.000 0.439 306 E N 2.005 122.223 120.200 0.031 0.000 2.136 306 E HA -0.264 4.087 4.350 0.002 0.000 0.202 306 E C 1.780 178.534 176.600 0.256 0.000 1.019 306 E CA 2.351 58.842 56.400 0.151 0.000 0.819 306 E CB -0.018 29.798 29.700 0.193 0.000 0.739 306 E HN 0.972 nan 8.360 nan 0.000 0.458 307 N N -0.306 118.442 118.700 0.080 0.000 2.457 307 N HA -0.165 4.576 4.740 0.002 0.000 0.180 307 N C -0.118 175.430 175.510 0.064 0.000 1.050 307 N CA 0.669 53.658 53.050 -0.101 0.000 0.906 307 N CB -0.273 37.963 38.487 -0.418 0.000 0.968 307 N HN 0.280 nan 8.380 nan 0.000 0.445 308 H N 0.082 119.123 119.070 -0.049 0.000 2.594 308 H HA -0.173 4.384 4.556 0.001 0.000 0.316 308 H C 1.487 176.745 175.328 -0.117 0.000 1.107 308 H CA 0.368 56.410 56.048 -0.009 0.000 1.133 308 H CB -1.222 28.560 29.762 0.034 0.000 1.459 308 H HN 0.534 nan 8.280 nan 0.000 0.411 309 A N 0.735 123.353 122.820 -0.337 0.000 1.896 309 A HA -0.201 4.120 4.320 0.002 0.000 0.220 309 A C 2.558 179.821 177.584 -0.534 0.000 1.206 309 A CA 2.616 54.100 52.037 -0.922 0.000 0.647 309 A CB -0.795 17.276 19.000 -1.549 0.000 0.828 309 A HN 0.663 nan 8.150 nan 0.000 0.455 310 A N -0.807 121.853 122.820 -0.266 0.000 1.933 310 A HA -0.155 4.166 4.320 0.002 0.000 0.218 310 A C 1.927 179.399 177.584 -0.186 0.000 1.175 310 A CA 1.731 53.629 52.037 -0.232 0.000 0.628 310 A CB -0.512 18.186 19.000 -0.504 0.000 0.814 310 A HN 0.671 nan 8.150 nan 0.000 0.444 311 E N -0.622 119.549 120.200 -0.048 0.000 2.072 311 E HA -0.156 4.195 4.350 0.002 0.000 0.191 311 E C 1.831 178.538 176.600 0.178 0.000 0.985 311 E CA 1.096 57.588 56.400 0.153 0.000 0.801 311 E CB -0.232 29.660 29.700 0.320 0.000 0.750 311 E HN 0.440 nan 8.360 nan 0.000 0.452 312 L N 0.695 122.037 121.223 0.198 0.000 2.042 312 L HA -0.194 4.147 4.340 0.002 0.000 0.210 312 L C 2.711 179.809 176.870 0.380 0.000 1.076 312 L CA 2.162 57.208 54.840 0.343 0.000 0.749 312 L CB -1.117 41.246 42.059 0.507 0.000 0.893 312 L HN 0.295 nan 8.230 nan 0.000 0.432 313 T N -3.862 110.740 114.554 0.080 0.000 2.962 313 T HA -0.051 4.300 4.350 0.002 0.000 0.270 313 T C 1.780 176.598 174.700 0.198 0.000 1.088 313 T CA 0.779 62.825 62.100 -0.089 0.000 1.127 313 T CB -0.430 68.175 68.868 -0.437 0.000 0.883 313 T HN 0.241 nan 8.240 nan 0.000 0.493 314 A N 0.945 123.824 122.820 0.099 0.000 2.119 314 A HA 0.548 4.869 4.320 0.002 0.000 0.216 314 A C 2.123 179.620 177.584 -0.144 0.000 1.152 314 A CA 0.851 52.877 52.037 -0.017 0.000 0.708 314 A CB -0.934 17.993 19.000 -0.121 0.000 0.805 314 A HN 1.354 nan 8.150 nan 0.000 0.460 315 G N -2.956 105.861 108.800 0.028 0.000 2.184 315 G HA2 -0.190 3.771 3.960 0.002 0.000 0.206 315 G HA3 -0.190 3.771 3.960 0.002 0.000 0.206 315 G C -0.282 174.565 174.900 -0.087 0.000 0.995 315 G CA 0.025 45.087 45.100 -0.064 0.000 0.651 315 G HN 0.351 nan 8.290 nan 0.000 0.511 316 Y N 0.847 121.222 120.300 0.124 0.000 2.504 316 Y HA 0.443 4.994 4.550 0.001 0.000 0.339 316 Y C 0.544 176.474 175.900 0.049 0.000 0.974 316 Y CA -2.035 56.051 58.100 -0.023 0.000 1.232 316 Y CB 0.222 38.640 38.460 -0.070 0.000 1.108 316 Y HN 0.296 nan 8.280 nan 0.000 0.509 317 Y N 4.351 124.673 120.300 0.037 0.000 2.623 317 Y HA 0.126 4.677 4.550 0.002 0.000 0.341 317 Y C -0.150 175.701 175.900 -0.082 0.000 1.292 317 Y CA -0.483 57.639 58.100 0.037 0.000 1.840 317 Y CB -0.188 38.297 38.460 0.042 0.000 1.865 317 Y HN 0.585 nan 8.280 nan 0.000 0.440 318 N N 4.303 123.010 118.700 0.011 0.000 2.417 318 N HA 0.460 5.201 4.740 0.002 0.000 0.274 318 N C -1.581 173.679 175.510 -0.417 0.000 0.987 318 N CA -0.264 52.632 53.050 -0.257 0.000 0.912 318 N CB 0.943 39.243 38.487 -0.311 0.000 1.177 318 N HN 0.523 nan 8.380 nan 0.000 0.490 319 L N 1.823 122.785 121.223 -0.436 0.000 2.250 319 L HA 0.504 4.845 4.340 0.002 0.000 0.252 319 L C 0.972 177.643 176.870 -0.332 0.000 1.054 319 L CA -1.069 53.517 54.840 -0.422 0.000 0.856 319 L CB 1.161 43.186 42.059 -0.057 0.000 1.443 319 L HN 0.442 nan 8.230 nan 0.000 0.427 320 N N 0.732 119.378 118.700 -0.090 0.000 2.453 320 N HA -0.114 4.627 4.740 0.002 0.000 0.183 320 N C 0.280 175.766 175.510 -0.040 0.000 1.041 320 N CA 0.932 53.970 53.050 -0.019 0.000 0.900 320 N CB -0.179 38.349 38.487 0.068 0.000 0.961 320 N HN 0.604 nan 8.380 nan 0.000 0.443 321 D N -1.192 119.174 120.400 -0.057 0.000 2.571 321 D HA 0.106 4.747 4.640 0.002 0.000 0.239 321 D C -0.038 176.199 176.300 -0.106 0.000 1.267 321 D CA -0.233 53.731 54.000 -0.061 0.000 0.823 321 D CB 0.176 40.954 40.800 -0.037 0.000 1.056 321 D HN -0.022 nan 8.370 nan 0.000 0.494 322 R N 0.780 121.185 120.500 -0.158 0.000 2.549 322 R HA 0.143 4.484 4.340 0.002 0.000 0.291 322 R C -1.787 174.376 176.300 -0.227 0.000 1.164 322 R CA -0.475 55.491 56.100 -0.224 0.000 0.973 322 R CB 1.091 31.166 30.300 -0.375 0.000 1.210 322 R HN -0.138 nan 8.270 nan 0.000 0.422 323 D N 2.988 123.289 120.400 -0.165 0.000 2.336 323 D HA 0.125 4.766 4.640 0.002 0.000 0.249 323 D C 0.715 176.901 176.300 -0.189 0.000 1.213 323 D CA 0.351 54.272 54.000 -0.131 0.000 0.870 323 D CB 1.439 42.202 40.800 -0.062 0.000 1.076 323 D HN 0.821 nan 8.370 nan 0.000 0.483 324 G N 2.687 111.304 108.800 -0.305 0.000 2.985 324 G HA2 -0.130 3.831 3.960 0.002 0.000 0.209 324 G HA3 -0.130 3.831 3.960 0.002 0.000 0.209 324 G C 0.607 175.197 174.900 -0.517 0.000 1.165 324 G CA 0.230 45.094 45.100 -0.393 0.000 0.776 324 G HN 0.463 nan 8.290 nan 0.000 0.541 325 Y N -0.823 119.425 120.300 -0.087 0.000 2.558 325 Y HA 0.297 4.848 4.550 0.001 0.000 0.273 325 Y C 2.557 178.384 175.900 -0.121 0.000 1.100 325 Y CA -0.230 57.781 58.100 -0.148 0.000 1.276 325 Y CB 0.006 38.315 38.460 -0.251 0.000 1.196 325 Y HN 0.061 nan 8.280 nan 0.000 0.527 326 R N 0.662 121.181 120.500 0.031 0.000 2.120 326 R HA -0.103 4.238 4.340 0.002 0.000 0.234 326 R C -1.074 175.223 176.300 -0.006 0.000 1.123 326 R CA 1.415 57.518 56.100 0.005 0.000 0.975 326 R CB -1.001 29.300 30.300 0.001 0.000 0.866 326 R HN 0.207 nan 8.270 nan 0.000 0.446 327 P HA -0.115 nan 4.420 nan 0.000 0.218 327 P C 0.852 178.152 177.300 -0.000 0.000 1.149 327 P CA 1.215 64.307 63.100 -0.014 0.000 0.817 327 P CB 0.049 31.735 31.700 -0.024 0.000 0.785 328 I N -0.729 119.845 120.570 0.008 0.000 2.252 328 I HA -0.228 3.943 4.170 0.002 0.000 0.245 328 I C 2.303 178.427 176.117 0.011 0.000 1.102 328 I CA 1.405 62.719 61.300 0.022 0.000 1.385 328 I CB -0.867 37.158 38.000 0.042 0.000 1.064 328 I HN -0.085 nan 8.210 nan 0.000 0.414 329 A N 0.888 123.707 122.820 -0.003 0.000 1.902 329 A HA -0.252 4.068 4.320 0.002 0.000 0.217 329 A C 2.442 180.023 177.584 -0.005 0.000 1.181 329 A CA 1.857 53.886 52.037 -0.013 0.000 0.623 329 A CB -0.663 18.322 19.000 -0.026 0.000 0.818 329 A HN 0.359 nan 8.150 nan 0.000 0.443 330 R N -1.113 119.385 120.500 -0.003 0.000 2.096 330 R HA -0.109 4.231 4.340 0.002 0.000 0.235 330 R C 2.228 178.518 176.300 -0.017 0.000 1.127 330 R CA 1.645 57.740 56.100 -0.009 0.000 0.968 330 R CB -0.287 30.008 30.300 -0.008 0.000 0.861 330 R HN 0.509 nan 8.270 nan 0.000 0.440 331 M N 0.740 120.341 119.600 0.001 0.000 2.159 331 M HA -0.143 4.338 4.480 0.002 0.000 0.263 331 M C 1.734 178.067 176.300 0.054 0.000 1.063 331 M CA 1.651 56.964 55.300 0.020 0.000 1.110 331 M CB -0.300 32.326 32.600 0.044 0.000 1.374 331 M HN 0.299 nan 8.290 nan 0.000 0.411 332 L N 0.305 121.559 121.223 0.052 0.000 2.201 332 L HA -0.167 4.174 4.340 0.002 0.000 0.212 332 L C 2.633 179.502 176.870 -0.001 0.000 1.105 332 L CA 1.249 56.134 54.840 0.074 0.000 0.775 332 L CB -0.810 41.267 42.059 0.030 0.000 0.913 332 L HN 0.441 nan 8.230 nan 0.000 0.440 333 S N 1.203 116.869 115.700 -0.056 0.000 2.370 333 S HA -0.275 4.195 4.470 0.002 0.000 0.226 333 S C 2.021 176.449 174.600 -0.287 0.000 1.033 333 S CA 1.426 59.556 58.200 -0.115 0.000 1.011 333 S CB -0.574 62.582 63.200 -0.073 0.000 0.852 333 S HN 0.592 nan 8.310 nan 0.000 0.457 334 R N 0.541 120.840 120.500 -0.336 0.000 2.237 334 R HA 0.019 4.360 4.340 0.002 0.000 0.219 334 R C 1.487 177.357 176.300 -0.717 0.000 1.080 334 R CA 1.493 57.283 56.100 -0.516 0.000 0.995 334 R CB -0.735 29.283 30.300 -0.471 0.000 0.875 334 R HN 0.531 nan 8.270 nan 0.000 0.462 335 H N 0.151 119.036 119.070 -0.309 0.000 2.586 335 H HA 0.100 4.657 4.556 0.002 0.000 0.273 335 H C -0.263 174.993 175.328 -0.120 0.000 0.997 335 H CA 0.369 56.310 56.048 -0.180 0.000 1.177 335 H CB 0.038 29.760 29.762 -0.066 0.000 1.471 335 H HN 0.472 nan 8.280 nan 0.000 0.538 336 H N -0.757 118.340 119.070 0.045 0.000 2.741 336 H HA -0.115 4.442 4.556 0.001 0.000 0.305 336 H C 0.416 175.737 175.328 -0.012 0.000 1.169 336 H CA 0.324 56.371 56.048 -0.002 0.000 1.144 336 H CB -1.551 28.204 29.762 -0.011 0.000 1.397 336 H HN 0.483 nan 8.280 nan 0.000 0.409 337 A N 0.361 123.220 122.820 0.066 0.000 2.279 337 A HA 0.655 4.976 4.320 0.002 0.000 0.303 337 A C 0.484 178.056 177.584 -0.020 0.000 1.108 337 A CA -0.618 51.434 52.037 0.026 0.000 0.830 337 A CB 0.826 19.846 19.000 0.034 0.000 1.106 337 A HN 0.324 nan 8.150 nan 0.000 0.493 338 I N 1.051 121.601 120.570 -0.034 0.000 2.428 338 I HA 0.212 4.383 4.170 0.002 0.000 0.289 338 I C -0.103 176.014 176.117 -0.000 0.000 1.019 338 I CA -0.081 61.200 61.300 -0.031 0.000 1.351 338 I CB 1.234 39.236 38.000 0.003 0.000 1.412 338 I HN 0.546 nan 8.210 nan 0.000 0.513 339 L N 7.443 128.666 121.223 0.001 0.000 2.259 339 L HA 0.323 4.664 4.340 0.002 0.000 0.288 339 L C -0.041 176.859 176.870 0.050 0.000 1.051 339 L CA -0.106 54.736 54.840 0.004 0.000 0.824 339 L CB 0.156 42.186 42.059 -0.048 0.000 1.206 339 L HN 0.655 nan 8.230 nan 0.000 0.429 340 N N 4.027 122.771 118.700 0.075 0.000 2.437 340 N HA 0.147 4.888 4.740 0.002 0.000 0.243 340 N C -0.585 175.024 175.510 0.165 0.000 1.041 340 N CA -0.506 52.611 53.050 0.111 0.000 0.940 340 N CB 0.644 39.173 38.487 0.070 0.000 1.133 340 N HN 0.424 nan 8.380 nan 0.000 0.506 341 F N 2.331 122.263 119.950 -0.029 0.000 2.390 341 F HA 0.551 5.079 4.527 0.002 0.000 0.314 341 F C 0.853 176.636 175.800 -0.028 0.000 1.012 341 F CA -0.239 57.722 58.000 -0.065 0.000 1.122 341 F CB 1.193 40.118 39.000 -0.124 0.000 1.829 341 F HN 0.314 nan 8.300 nan 0.000 0.557 342 T N -2.051 112.039 114.554 -0.773 0.000 2.653 342 T HA 0.297 4.648 4.350 0.002 0.000 0.306 342 T C -0.784 173.598 174.700 -0.529 0.000 1.426 342 T CA 0.174 61.953 62.100 -0.535 0.000 1.008 342 T CB 0.225 68.803 68.868 -0.482 0.000 1.692 342 T HN 0.800 nan 8.240 nan 0.000 0.483 343 C N 0.878 119.992 119.300 -0.310 0.000 4.358 343 C HA -0.115 4.346 4.460 0.002 0.000 0.287 343 C C 2.023 176.938 174.990 -0.124 0.000 1.414 343 C CA 0.680 59.571 59.018 -0.213 0.000 1.949 343 C CB -3.000 24.607 27.740 -0.222 0.000 1.274 343 C HN 0.742 nan 8.230 nan 0.000 0.793 344 L N 1.011 122.195 121.223 -0.065 0.000 2.353 344 L HA -0.123 4.218 4.340 0.002 0.000 0.220 344 L C 2.565 179.441 176.870 0.011 0.000 1.133 344 L CA 2.087 56.945 54.840 0.030 0.000 0.798 344 L CB -0.344 41.773 42.059 0.097 0.000 0.922 344 L HN 0.695 nan 8.230 nan 0.000 0.445 345 E N 0.134 120.297 120.200 -0.061 0.000 2.452 345 E HA 0.018 4.369 4.350 0.002 0.000 0.197 345 E C 0.718 177.248 176.600 -0.116 0.000 1.022 345 E CA -0.029 56.313 56.400 -0.096 0.000 0.890 345 E CB 0.157 29.756 29.700 -0.168 0.000 0.918 345 E HN 0.370 nan 8.360 nan 0.000 0.496 346 M N 1.557 121.076 119.600 -0.134 0.000 2.235 346 M HA 0.335 4.816 4.480 0.002 0.000 0.351 346 M C 0.263 176.483 176.300 -0.133 0.000 1.178 346 M CA 0.064 55.263 55.300 -0.169 0.000 1.143 346 M CB 1.164 33.607 32.600 -0.262 0.000 1.530 346 M HN -0.230 nan 8.290 nan 0.000 0.461 347 R N 1.059 121.483 120.500 -0.126 0.000 2.670 347 R HA 0.226 4.567 4.340 0.002 0.000 0.289 347 R C -0.184 176.055 176.300 -0.101 0.000 0.965 347 R CA -0.889 55.158 56.100 -0.089 0.000 0.899 347 R CB 1.556 31.823 30.300 -0.056 0.000 1.173 347 R HN 0.641 nan 8.270 nan 0.000 0.456 348 D N 0.538 120.890 120.400 -0.079 0.000 2.158 348 D HA -0.187 4.454 4.640 0.002 0.000 0.197 348 D C 1.689 177.964 176.300 -0.042 0.000 0.995 348 D CA 2.044 56.008 54.000 -0.060 0.000 0.846 348 D CB -0.052 40.729 40.800 -0.032 0.000 0.941 348 D HN 0.544 nan 8.370 nan 0.000 0.456 349 S N 0.159 115.837 115.700 -0.036 0.000 2.469 349 S HA -0.146 4.325 4.470 0.002 0.000 0.238 349 S C 1.494 176.072 174.600 -0.037 0.000 0.998 349 S CA 0.702 58.885 58.200 -0.028 0.000 0.957 349 S CB -0.354 62.834 63.200 -0.021 0.000 0.764 349 S HN 0.366 nan 8.310 nan 0.000 0.514 350 E N 0.674 120.840 120.200 -0.057 0.000 2.478 350 E HA 0.081 4.432 4.350 0.002 0.000 0.194 350 E C 0.096 176.657 176.600 -0.064 0.000 1.045 350 E CA 0.159 56.518 56.400 -0.069 0.000 0.868 350 E CB 0.097 29.739 29.700 -0.098 0.000 0.885 350 E HN 0.558 nan 8.360 nan 0.000 0.505 351 Q N 1.517 121.292 119.800 -0.042 0.000 2.222 351 Q HA 0.288 4.629 4.340 0.002 0.000 0.252 351 Q C -2.186 173.831 176.000 0.028 0.000 0.926 351 Q CA -2.519 53.293 55.803 0.015 0.000 0.899 351 Q CB 0.298 29.079 28.738 0.072 0.000 1.250 351 Q HN 0.009 nan 8.270 nan 0.000 0.441 352 P HA -0.017 nan 4.420 nan 0.000 0.268 352 P C 0.542 177.828 177.300 -0.023 0.000 1.204 352 P CA 0.147 63.254 63.100 0.013 0.000 0.768 352 P CB 0.748 32.462 31.700 0.022 0.000 0.842 353 S N 2.185 117.867 115.700 -0.029 0.000 2.387 353 S HA -0.246 4.225 4.470 0.002 0.000 0.230 353 S C 1.297 175.851 174.600 -0.076 0.000 1.035 353 S CA 1.637 59.815 58.200 -0.038 0.000 1.014 353 S CB -1.101 62.088 63.200 -0.019 0.000 0.836 353 S HN 0.607 nan 8.310 nan 0.000 0.466 354 D N 2.208 122.553 120.400 -0.091 0.000 2.350 354 D HA 0.113 4.754 4.640 0.002 0.000 0.216 354 D C 1.535 177.632 176.300 -0.338 0.000 0.968 354 D CA 0.928 54.854 54.000 -0.124 0.000 0.894 354 D CB -0.432 40.323 40.800 -0.075 0.000 0.909 354 D HN 0.586 nan 8.370 nan 0.000 0.520 355 A N 0.209 122.786 122.820 -0.405 0.000 2.218 355 A HA 0.050 4.371 4.320 0.002 0.000 0.209 355 A C 0.810 177.926 177.584 -0.779 0.000 1.168 355 A CA -0.087 51.505 52.037 -0.743 0.000 0.804 355 A CB -0.252 18.456 19.000 -0.488 0.000 0.834 355 A HN 0.013 nan 8.150 nan 0.000 0.482 356 K N 0.816 120.975 120.400 -0.402 0.000 3.156 356 K HA -0.125 4.196 4.320 0.002 0.000 0.266 356 K C -0.488 176.066 176.600 -0.076 0.000 0.966 356 K CA 0.866 57.039 56.287 -0.189 0.000 0.719 356 K CB -2.410 30.019 32.500 -0.119 0.000 1.333 356 K HN 0.471 nan 8.250 nan 0.000 0.468 357 S N -0.293 115.414 115.700 0.011 0.000 2.513 357 S HA 0.483 4.954 4.470 0.002 0.000 0.276 357 S C 1.021 175.708 174.600 0.144 0.000 1.254 357 S CA -0.033 58.286 58.200 0.197 0.000 1.053 357 S CB 1.697 65.128 63.200 0.386 0.000 0.958 357 S HN 0.462 nan 8.310 nan 0.000 0.491 358 G N 3.490 112.384 108.800 0.156 0.000 4.956 358 G HA2 0.312 4.273 3.960 0.002 0.000 0.290 358 G HA3 0.312 4.273 3.960 0.002 0.000 0.290 358 G C -1.681 173.101 174.900 -0.196 0.000 1.352 358 G CA -1.054 44.050 45.100 0.006 0.000 0.983 358 G HN 0.471 nan 8.290 nan 0.000 0.581 359 P HA -0.217 nan 4.420 nan 0.000 0.216 359 P C 1.457 178.627 177.300 -0.216 0.000 1.150 359 P CA 1.122 64.100 63.100 -0.202 0.000 0.837 359 P CB 0.490 31.982 31.700 -0.346 0.000 0.786 360 Q N 0.030 119.713 119.800 -0.195 0.000 2.050 360 Q HA -0.189 4.152 4.340 0.002 0.000 0.202 360 Q C 2.224 178.043 176.000 -0.301 0.000 0.980 360 Q CA 1.646 57.329 55.803 -0.200 0.000 0.840 360 Q CB -0.406 28.247 28.738 -0.141 0.000 0.898 360 Q HN 0.319 nan 8.270 nan 0.000 0.424 361 E N 0.591 120.619 120.200 -0.287 0.000 2.106 361 E HA -0.161 4.190 4.350 0.002 0.000 0.192 361 E C 1.715 178.064 176.600 -0.418 0.000 0.984 361 E CA 0.531 56.761 56.400 -0.283 0.000 0.806 361 E CB -0.140 29.525 29.700 -0.059 0.000 0.750 361 E HN 0.154 nan 8.360 nan 0.000 0.458 362 L N 0.180 120.993 121.223 -0.684 0.000 2.017 362 L HA -0.132 4.209 4.340 0.002 0.000 0.208 362 L C 2.026 178.688 176.870 -0.346 0.000 1.073 362 L CA 1.434 55.893 54.840 -0.634 0.000 0.745 362 L CB -0.463 41.255 42.059 -0.568 0.000 0.894 362 L HN 0.012 nan 8.230 nan 0.000 0.432 363 V N -0.282 119.510 119.914 -0.203 0.000 2.343 363 V HA -0.344 3.777 4.120 0.002 0.000 0.247 363 V C 2.619 178.513 176.094 -0.334 0.000 1.051 363 V CA 2.119 64.360 62.300 -0.099 0.000 1.036 363 V CB -0.690 31.138 31.823 0.009 0.000 0.654 363 V HN 0.572 nan 8.190 nan 0.000 0.451 364 Q N -0.678 118.784 119.800 -0.562 0.000 2.096 364 Q HA -0.290 4.051 4.340 0.002 0.000 0.204 364 Q C 2.389 178.151 176.000 -0.397 0.000 0.982 364 Q CA 2.016 57.287 55.803 -0.886 0.000 0.850 364 Q CB -0.193 27.927 28.738 -1.030 0.000 0.901 364 Q HN 0.689 nan 8.270 nan 0.000 0.422 365 Q N 0.127 119.756 119.800 -0.285 0.000 2.016 365 Q HA -0.155 4.186 4.340 0.002 0.000 0.200 365 Q C 2.112 177.974 176.000 -0.231 0.000 0.978 365 Q CA 1.493 57.208 55.803 -0.148 0.000 0.833 365 Q CB 0.138 28.868 28.738 -0.013 0.000 0.895 365 Q HN 0.248 nan 8.270 nan 0.000 0.427 366 V N 0.972 120.598 119.914 -0.480 0.000 2.295 366 V HA -0.269 3.852 4.120 0.002 0.000 0.246 366 V C 2.342 178.119 176.094 -0.529 0.000 1.049 366 V CA 1.315 63.206 62.300 -0.681 0.000 1.024 366 V CB -0.527 30.406 31.823 -1.483 0.000 0.648 366 V HN 0.306 nan 8.190 nan 0.000 0.447 367 L N 0.009 120.929 121.223 -0.506 0.000 2.046 367 L HA -0.125 4.216 4.340 0.002 0.000 0.208 367 L C 2.634 179.102 176.870 -0.671 0.000 1.077 367 L CA 1.951 56.369 54.840 -0.703 0.000 0.747 367 L CB -1.024 40.684 42.059 -0.585 0.000 0.896 367 L HN 0.247 nan 8.230 nan 0.000 0.432 368 S N -0.502 115.145 115.700 -0.087 0.000 2.368 368 S HA -0.142 4.329 4.470 0.002 0.000 0.225 368 S C 2.054 176.812 174.600 0.263 0.000 1.030 368 S CA 1.161 59.610 58.200 0.415 0.000 0.999 368 S CB -0.801 62.672 63.200 0.454 0.000 0.844 368 S HN 0.605 nan 8.310 nan 0.000 0.459 369 G N 1.178 109.996 108.800 0.030 0.000 2.418 369 G HA2 -0.061 3.900 3.960 0.002 0.000 0.217 369 G HA3 -0.061 3.900 3.960 0.002 0.000 0.217 369 G C 1.431 176.340 174.900 0.014 0.000 1.158 369 G CA 0.945 46.058 45.100 0.022 0.000 0.771 369 G HN 0.560 nan 8.290 nan 0.000 0.545 370 G N 0.000 108.729 108.800 -0.119 0.000 2.421 370 G HA2 -0.181 3.780 3.960 0.002 0.000 0.216 370 G HA3 -0.181 3.780 3.960 0.002 0.000 0.216 370 G C 1.588 176.523 174.900 0.059 0.000 1.171 370 G CA 0.891 45.922 45.100 -0.116 0.000 0.775 370 G HN 0.388 nan 8.290 nan 0.000 0.543 371 W N 0.741 122.108 121.300 0.112 0.000 2.402 371 W HA 0.076 4.737 4.660 0.002 0.000 0.286 371 W C 2.606 179.244 176.519 0.198 0.000 1.221 371 W CA 0.691 58.095 57.345 0.099 0.000 1.257 371 W CB -0.694 28.741 29.460 -0.041 0.000 1.120 371 W HN 0.202 nan 8.180 nan 0.000 0.551 372 R N 1.285 122.078 120.500 0.488 0.000 2.096 372 R HA -0.134 4.207 4.340 0.002 0.000 0.235 372 R C 1.514 177.931 176.300 0.194 0.000 1.127 372 R CA 1.526 57.826 56.100 0.335 0.000 0.968 372 R CB -0.543 29.885 30.300 0.213 0.000 0.861 372 R HN -0.122 nan 8.270 nan 0.000 0.440 373 E N 0.541 120.832 120.200 0.151 0.000 2.476 373 E HA -0.013 4.338 4.350 0.002 0.000 0.191 373 E C -0.339 176.315 176.600 0.090 0.000 1.064 373 E CA 0.348 56.802 56.400 0.090 0.000 0.866 373 E CB -0.117 29.613 29.700 0.049 0.000 0.952 373 E HN 0.288 nan 8.360 nan 0.000 0.492 374 D N 0.632 121.114 120.400 0.138 0.000 2.699 374 D HA -0.190 4.450 4.640 0.002 0.000 0.239 374 D C -0.427 175.925 176.300 0.087 0.000 1.136 374 D CA 0.539 54.611 54.000 0.119 0.000 0.668 374 D CB -1.496 39.353 40.800 0.082 0.000 1.060 374 D HN 0.431 nan 8.370 nan 0.000 0.429 375 I N -3.512 117.117 120.570 0.099 0.000 3.067 375 I HA 0.624 4.795 4.170 0.002 0.000 0.312 375 I C 0.201 176.358 176.117 0.066 0.000 1.073 375 I CA -1.370 59.956 61.300 0.042 0.000 1.016 375 I CB 1.659 39.663 38.000 0.007 0.000 1.227 375 I HN -0.217 nan 8.210 nan 0.000 0.456 376 R N 1.983 122.461 120.500 -0.038 0.000 2.441 376 R HA 0.652 4.993 4.340 0.002 0.000 0.284 376 R C -1.184 175.136 176.300 0.032 0.000 1.070 376 R CA -0.684 55.385 56.100 -0.052 0.000 1.047 376 R CB 1.620 31.632 30.300 -0.480 0.000 1.016 376 R HN 0.488 nan 8.270 nan 0.000 0.477 377 V N 2.052 122.064 119.914 0.165 0.000 2.531 377 V HA 0.617 4.738 4.120 0.002 0.000 0.301 377 V C -0.186 176.049 176.094 0.236 0.000 1.034 377 V CA -0.668 61.683 62.300 0.084 0.000 0.865 377 V CB 1.518 33.223 31.823 -0.197 0.000 0.995 377 V HN 0.986 nan 8.190 nan 0.000 0.424 378 A N 3.264 126.214 122.820 0.216 0.000 2.414 378 A HA 1.098 5.419 4.320 0.002 0.000 0.278 378 A C 0.109 177.824 177.584 0.218 0.000 1.228 378 A CA -0.229 51.972 52.037 0.273 0.000 0.857 378 A CB 1.992 21.172 19.000 0.301 0.000 1.389 378 A HN 1.498 nan 8.150 nan 0.000 0.452 379 G N -1.318 107.613 108.800 0.218 0.000 2.506 379 G HA2 0.571 4.532 3.960 0.002 0.000 0.292 379 G HA3 0.571 4.532 3.960 0.002 0.000 0.292 379 G C -1.749 173.242 174.900 0.151 0.000 1.425 379 G CA -0.575 44.629 45.100 0.174 0.000 0.788 379 G HN 0.736 nan 8.290 nan 0.000 0.490 380 E N -0.300 119.944 120.200 0.073 0.000 2.433 380 E HA 0.359 4.710 4.350 0.002 0.000 0.273 380 E C -0.764 175.827 176.600 -0.014 0.000 0.950 380 E CA -1.162 55.271 56.400 0.055 0.000 0.796 380 E CB 1.972 31.680 29.700 0.013 0.000 1.330 380 E HN 0.610 nan 8.360 nan 0.000 0.455 381 N N 0.357 119.030 118.700 -0.045 0.000 2.518 381 N HA 0.195 4.936 4.740 0.002 0.000 0.283 381 N C 0.101 175.518 175.510 -0.156 0.000 1.119 381 N CA -0.098 52.881 53.050 -0.119 0.000 0.983 381 N CB 1.722 40.099 38.487 -0.183 0.000 1.139 381 N HN 0.538 nan 8.380 nan 0.000 0.465 382 A N 2.454 125.179 122.820 -0.159 0.000 1.929 382 A HA 0.139 4.460 4.320 0.002 0.000 0.216 382 A C 0.946 178.445 177.584 -0.141 0.000 1.176 382 A CA 0.669 52.625 52.037 -0.134 0.000 0.628 382 A CB -0.127 18.810 19.000 -0.106 0.000 0.816 382 A HN 0.673 nan 8.150 nan 0.000 0.444 383 L N -1.395 119.716 121.223 -0.186 0.000 2.333 383 L HA 0.418 4.759 4.340 0.002 0.000 0.263 383 L C -2.772 173.928 176.870 -0.283 0.000 1.014 383 L CA -2.572 52.148 54.840 -0.201 0.000 0.820 383 L CB 1.897 43.844 42.059 -0.187 0.000 1.352 383 L HN -0.151 nan 8.230 nan 0.000 0.421 384 P HA 0.146 nan 4.420 nan 0.000 0.263 384 P C -1.183 175.822 177.300 -0.493 0.000 1.195 384 P CA 0.013 62.859 63.100 -0.424 0.000 0.762 384 P CB 0.423 31.953 31.700 -0.284 0.000 0.799 385 R N 2.990 123.087 120.500 -0.673 0.000 2.584 385 R HA 0.292 4.633 4.340 0.002 0.000 0.276 385 R C -0.662 175.229 176.300 -0.682 0.000 1.046 385 R CA -0.505 55.253 56.100 -0.571 0.000 0.906 385 R CB 1.367 31.407 30.300 -0.434 0.000 1.215 385 R HN 0.467 nan 8.270 nan 0.000 0.449 386 Y N -0.478 119.762 120.300 -0.099 0.000 2.563 386 Y HA 0.095 4.645 4.550 0.001 0.000 0.250 386 Y C 0.580 176.488 175.900 0.013 0.000 1.126 386 Y CA -0.707 57.407 58.100 0.024 0.000 1.231 386 Y CB 0.756 39.279 38.460 0.106 0.000 1.288 386 Y HN 0.459 nan 8.280 nan 0.000 0.537 387 D N -0.055 120.317 120.400 -0.047 0.000 2.294 387 D HA 0.299 4.940 4.640 0.002 0.000 0.250 387 D C 1.185 177.480 176.300 -0.009 0.000 1.058 387 D CA 0.193 54.199 54.000 0.010 0.000 0.950 387 D CB 2.184 42.974 40.800 -0.018 0.000 1.158 387 D HN 0.074 nan 8.370 nan 0.000 0.453 388 A N 1.909 124.804 122.820 0.126 0.000 1.940 388 A HA -0.173 4.148 4.320 0.002 0.000 0.219 388 A C 2.130 179.760 177.584 0.075 0.000 1.176 388 A CA 1.965 54.104 52.037 0.170 0.000 0.631 388 A CB -1.026 18.045 19.000 0.119 0.000 0.814 388 A HN 0.722 nan 8.150 nan 0.000 0.446 389 T N 0.357 114.916 114.554 0.009 0.000 2.684 389 T HA -0.095 4.256 4.350 0.002 0.000 0.267 389 T C 2.222 176.890 174.700 -0.054 0.000 1.036 389 T CA 1.795 63.886 62.100 -0.015 0.000 1.148 389 T CB -0.489 68.360 68.868 -0.031 0.000 0.863 389 T HN 0.631 nan 8.240 nan 0.000 0.436 390 A N 0.560 123.288 122.820 -0.154 0.000 1.877 390 A HA -0.076 4.245 4.320 0.002 0.000 0.216 390 A C 2.077 179.529 177.584 -0.219 0.000 1.186 390 A CA 1.437 53.327 52.037 -0.245 0.000 0.620 390 A CB -1.078 17.671 19.000 -0.419 0.000 0.822 390 A HN 0.528 nan 8.150 nan 0.000 0.443 391 Y N 0.834 121.054 120.300 -0.132 0.000 2.181 391 Y HA -0.183 4.367 4.550 0.001 0.000 0.288 391 Y C 2.438 178.348 175.900 0.016 0.000 1.146 391 Y CA 1.355 59.339 58.100 -0.193 0.000 1.164 391 Y CB -0.601 37.743 38.460 -0.194 0.000 0.982 391 Y HN 0.314 nan 8.280 nan 0.000 0.515 392 N N -0.085 118.717 118.700 0.170 0.000 2.223 392 N HA -0.174 4.567 4.740 0.002 0.000 0.185 392 N C 1.864 177.442 175.510 0.114 0.000 1.016 392 N CA 1.247 54.375 53.050 0.131 0.000 0.863 392 N CB -0.385 38.154 38.487 0.087 0.000 0.983 392 N HN 0.374 nan 8.380 nan 0.000 0.429 393 Q N 0.926 120.775 119.800 0.082 0.000 2.123 393 Q HA 0.111 4.452 4.340 0.002 0.000 0.199 393 Q C 1.920 177.998 176.000 0.131 0.000 0.966 393 Q CA 0.975 56.830 55.803 0.087 0.000 0.845 393 Q CB -0.199 28.557 28.738 0.030 0.000 0.907 393 Q HN 0.385 nan 8.270 nan 0.000 0.439 394 I N -0.268 120.384 120.570 0.136 0.000 2.252 394 I HA -0.245 3.926 4.170 0.002 0.000 0.245 394 I C 1.988 178.256 176.117 0.252 0.000 1.102 394 I CA 1.017 62.442 61.300 0.208 0.000 1.385 394 I CB -0.270 37.883 38.000 0.256 0.000 1.064 394 I HN 0.213 nan 8.210 nan 0.000 0.414 395 I N 0.218 120.942 120.570 0.258 0.000 2.286 395 I HA -0.285 3.886 4.170 0.002 0.000 0.248 395 I C 2.495 178.669 176.117 0.096 0.000 1.115 395 I CA 0.997 62.392 61.300 0.157 0.000 1.392 395 I CB -0.279 37.793 38.000 0.120 0.000 1.065 395 I HN 0.254 nan 8.210 nan 0.000 0.418 396 L N 1.166 122.459 121.223 0.117 0.000 2.017 396 L HA -0.197 4.144 4.340 0.002 0.000 0.208 396 L C 2.138 179.071 176.870 0.106 0.000 1.073 396 L CA 1.970 56.867 54.840 0.095 0.000 0.745 396 L CB -0.965 41.187 42.059 0.156 0.000 0.894 396 L HN 0.203 nan 8.230 nan 0.000 0.432 397 N N 0.121 118.969 118.700 0.247 0.000 2.223 397 N HA -0.110 4.631 4.740 0.002 0.000 0.185 397 N C 1.796 177.452 175.510 0.243 0.000 1.016 397 N CA 1.348 54.617 53.050 0.366 0.000 0.863 397 N CB -0.315 38.410 38.487 0.396 0.000 0.983 397 N HN 0.553 nan 8.380 nan 0.000 0.429 398 A N 0.774 123.697 122.820 0.172 0.000 1.933 398 A HA -0.026 4.295 4.320 0.002 0.000 0.218 398 A C 1.061 178.681 177.584 0.060 0.000 1.175 398 A CA 1.115 53.237 52.037 0.141 0.000 0.628 398 A CB 0.064 19.114 19.000 0.084 0.000 0.814 398 A HN 0.187 nan 8.150 nan 0.000 0.444 399 R N -1.345 119.132 120.500 -0.039 0.000 2.734 399 R HA 0.221 4.562 4.340 0.002 0.000 0.268 399 R C -2.511 173.636 176.300 -0.254 0.000 1.785 399 R CA -1.453 54.557 56.100 -0.149 0.000 1.461 399 R CB 1.090 31.315 30.300 -0.125 0.000 1.308 399 R HN 0.136 nan 8.270 nan 0.000 0.586 400 P HA -0.189 nan 4.420 nan 0.000 0.218 400 P C 0.367 177.371 177.300 -0.493 0.000 1.146 400 P CA 1.404 63.997 63.100 -0.846 0.000 0.813 400 P CB 0.330 31.032 31.700 -1.663 0.000 0.778 401 Q N -1.342 118.252 119.800 -0.344 0.000 2.157 401 Q HA 0.374 4.715 4.340 0.002 0.000 0.229 401 Q C 0.770 176.683 176.000 -0.146 0.000 0.827 401 Q CA 0.010 55.693 55.803 -0.200 0.000 1.055 401 Q CB 0.633 29.265 28.738 -0.177 0.000 1.157 401 Q HN 0.116 nan 8.270 nan 0.000 0.482 402 G N 1.048 109.759 108.800 -0.149 0.000 2.741 402 G HA2 -0.258 3.703 3.960 0.002 0.000 0.222 402 G HA3 -0.258 3.703 3.960 0.002 0.000 0.222 402 G C -0.103 174.733 174.900 -0.107 0.000 1.364 402 G CA -0.425 44.611 45.100 -0.106 0.000 0.866 402 G HN 0.470 nan 8.290 nan 0.000 0.555 403 V N -1.753 118.111 119.914 -0.084 0.000 2.785 403 V HA 0.688 4.809 4.120 0.002 0.000 0.300 403 V C 0.642 176.694 176.094 -0.070 0.000 1.062 403 V CA -0.106 62.147 62.300 -0.078 0.000 1.029 403 V CB 1.683 33.466 31.823 -0.067 0.000 1.024 403 V HN 1.079 nan 8.190 nan 0.000 0.477 404 N N 2.328 120.988 118.700 -0.067 0.000 2.444 404 N HA 0.346 5.087 4.740 0.002 0.000 0.262 404 N C 0.109 175.593 175.510 -0.045 0.000 0.974 404 N CA -0.657 52.359 53.050 -0.057 0.000 0.933 404 N CB 0.907 39.356 38.487 -0.062 0.000 1.137 404 N HN 0.807 nan 8.380 nan 0.000 0.498 405 N N 2.081 120.758 118.700 -0.038 0.000 2.467 405 N HA 0.017 4.758 4.740 0.002 0.000 0.184 405 N C -0.115 175.378 175.510 -0.029 0.000 1.106 405 N CA 0.329 53.360 53.050 -0.032 0.000 0.892 405 N CB 0.239 38.708 38.487 -0.029 0.000 0.969 405 N HN 0.544 nan 8.380 nan 0.000 0.454 406 N N -0.407 118.275 118.700 -0.029 0.000 2.205 406 N HA 0.256 4.997 4.740 0.002 0.000 0.201 406 N C 0.640 176.135 175.510 -0.026 0.000 1.128 406 N CA 0.237 53.272 53.050 -0.026 0.000 0.867 406 N CB 1.255 39.728 38.487 -0.024 0.000 0.996 406 N HN 0.221 nan 8.380 nan 0.000 0.503 407 G N 0.388 109.171 108.800 -0.029 0.000 2.373 407 G HA2 0.025 3.986 3.960 0.002 0.000 0.250 407 G HA3 0.025 3.986 3.960 0.002 0.000 0.250 407 G C -3.193 171.688 174.900 -0.031 0.000 1.304 407 G CA -0.814 44.270 45.100 -0.027 0.000 0.948 407 G HN -0.104 nan 8.290 nan 0.000 0.474 408 P HA 0.329 nan 4.420 nan 0.000 0.274 408 P C -2.642 174.620 177.300 -0.063 0.000 1.231 408 P CA -0.925 62.157 63.100 -0.031 0.000 0.790 408 P CB 0.874 32.566 31.700 -0.013 0.000 0.951 409 P HA 0.089 nan 4.420 nan 0.000 0.275 409 P C 0.775 177.963 177.300 -0.186 0.000 1.227 409 P CA -0.235 62.784 63.100 -0.135 0.000 0.781 409 P CB 1.068 32.678 31.700 -0.151 0.000 0.906 410 K N 2.033 122.306 120.400 -0.211 0.000 2.211 410 K HA -0.005 4.316 4.320 0.002 0.000 0.203 410 K C 0.249 176.573 176.600 -0.461 0.000 1.050 410 K CA 1.016 57.148 56.287 -0.259 0.000 0.945 410 K CB -0.030 32.348 32.500 -0.203 0.000 0.732 410 K HN 0.521 nan 8.250 nan 0.000 0.451 411 L N 1.082 121.973 121.223 -0.553 0.000 2.381 411 L HA 0.262 4.603 4.340 0.002 0.000 0.274 411 L C -0.779 175.675 176.870 -0.693 0.000 0.988 411 L CA -0.750 53.519 54.840 -0.953 0.000 0.824 411 L CB 2.056 43.446 42.059 -1.116 0.000 1.263 411 L HN -0.001 nan 8.230 nan 0.000 0.410 412 S N 2.566 117.874 115.700 -0.654 0.000 2.542 412 S HA 0.593 5.064 4.470 0.002 0.000 0.276 412 S C -0.890 173.826 174.600 0.194 0.000 1.148 412 S CA -1.030 57.074 58.200 -0.161 0.000 0.886 412 S CB 1.565 64.723 63.200 -0.070 0.000 1.109 412 S HN 0.508 nan 8.310 nan 0.000 0.458 413 M N 2.151 121.973 119.600 0.370 0.000 2.241 413 M HA 0.344 4.825 4.480 0.002 0.000 0.335 413 M C 0.439 177.012 176.300 0.455 0.000 1.122 413 M CA -0.361 55.237 55.300 0.497 0.000 1.164 413 M CB 0.202 33.034 32.600 0.387 0.000 1.459 413 M HN 0.852 nan 8.290 nan 0.000 0.461 414 F N 0.666 120.812 119.950 0.327 0.000 2.558 414 F HA 0.265 4.793 4.527 0.001 0.000 0.298 414 F C 0.877 176.943 175.800 0.444 0.000 1.119 414 F CA 0.696 58.911 58.000 0.359 0.000 1.451 414 F CB 0.259 39.399 39.000 0.233 0.000 1.091 414 F HN 0.564 nan 8.300 nan 0.000 0.563 415 G N -0.621 108.399 108.800 0.367 0.000 2.340 415 G HA2 0.442 4.403 3.960 0.002 0.000 0.298 415 G HA3 0.442 4.403 3.960 0.002 0.000 0.298 415 G C -2.315 172.780 174.900 0.324 0.000 1.498 415 G CA -0.597 44.695 45.100 0.320 0.000 0.847 415 G HN -0.023 nan 8.290 nan 0.000 0.594 416 V N 0.192 120.290 119.914 0.306 0.000 2.686 416 V HA 0.748 4.869 4.120 0.002 0.000 0.306 416 V C -0.245 176.090 176.094 0.402 0.000 1.065 416 V CA -0.657 61.832 62.300 0.315 0.000 0.894 416 V CB 2.241 34.236 31.823 0.287 0.000 1.004 416 V HN 0.926 nan 8.190 nan 0.000 0.424 417 T N 4.148 118.925 114.554 0.372 0.000 2.770 417 T HA 0.431 4.782 4.350 0.002 0.000 0.283 417 T C -0.932 173.976 174.700 0.347 0.000 0.988 417 T CA -0.222 62.110 62.100 0.387 0.000 0.957 417 T CB 0.735 69.765 68.868 0.270 0.000 0.930 417 T HN 0.530 nan 8.240 nan 0.000 0.443 418 Y N 4.061 124.536 120.300 0.291 0.000 2.336 418 Y HA 0.554 5.104 4.550 0.001 0.000 0.335 418 Y C -0.481 175.513 175.900 0.156 0.000 1.046 418 Y CA -1.062 57.189 58.100 0.252 0.000 1.198 418 Y CB 0.575 39.292 38.460 0.429 0.000 1.182 418 Y HN 0.582 nan 8.280 nan 0.000 0.502 419 L N 8.761 129.689 121.223 -0.493 0.000 2.265 419 L HA 0.600 4.941 4.340 0.002 0.000 0.289 419 L C -0.819 175.598 176.870 -0.754 0.000 1.033 419 L CA -0.387 54.215 54.840 -0.397 0.000 0.814 419 L CB 0.278 42.183 42.059 -0.258 0.000 1.203 419 L HN 0.870 nan 8.230 nan 0.000 0.423 420 R N 4.041 124.334 120.500 -0.345 0.000 2.734 420 R HA 0.365 4.706 4.340 0.002 0.000 0.271 420 R C -1.756 174.634 176.300 0.149 0.000 1.021 420 R CA -0.968 55.120 56.100 -0.020 0.000 0.893 420 R CB 1.431 31.726 30.300 -0.008 0.000 1.244 420 R HN 0.562 nan 8.270 nan 0.000 0.464 421 L N 2.639 123.955 121.223 0.155 0.000 2.513 421 L HA 0.308 4.649 4.340 0.002 0.000 0.272 421 L C -0.929 175.994 176.870 0.089 0.000 1.187 421 L CA 1.156 56.067 54.840 0.118 0.000 0.895 421 L CB 0.658 42.769 42.059 0.086 0.000 1.147 421 L HN 0.760 nan 8.230 nan 0.000 0.483 422 S N 1.811 117.554 115.700 0.071 0.000 2.615 422 S HA 0.459 4.930 4.470 0.002 0.000 0.269 422 S C 0.183 174.770 174.600 -0.021 0.000 1.161 422 S CA -0.645 57.583 58.200 0.048 0.000 0.817 422 S CB 0.914 64.178 63.200 0.107 0.000 1.131 422 S HN 0.565 nan 8.310 nan 0.000 0.467 423 D N 0.965 121.342 120.400 -0.039 0.000 2.144 423 D HA -0.061 4.580 4.640 0.002 0.000 0.199 423 D C 0.991 177.215 176.300 -0.128 0.000 0.984 423 D CA 1.358 55.306 54.000 -0.085 0.000 0.834 423 D CB -0.349 40.411 40.800 -0.065 0.000 0.955 423 D HN 0.569 nan 8.370 nan 0.000 0.465 424 D N 0.341 120.663 120.400 -0.131 0.000 2.123 424 D HA -0.127 4.514 4.640 0.002 0.000 0.196 424 D C 2.146 178.217 176.300 -0.383 0.000 0.992 424 D CA 0.297 54.124 54.000 -0.287 0.000 0.833 424 D CB -0.345 40.235 40.800 -0.368 0.000 0.954 424 D HN 0.134 nan 8.370 nan 0.000 0.455 425 L N 0.496 121.610 121.223 -0.181 0.000 2.079 425 L HA -0.104 4.237 4.340 0.002 0.000 0.210 425 L C 1.864 178.664 176.870 -0.116 0.000 1.081 425 L CA 1.446 56.274 54.840 -0.021 0.000 0.752 425 L CB -0.338 41.797 42.059 0.125 0.000 0.896 425 L HN 0.035 nan 8.230 nan 0.000 0.433 426 L N -0.445 120.603 121.223 -0.293 0.000 2.599 426 L HA 0.020 4.360 4.340 0.002 0.000 0.230 426 L C 0.711 177.425 176.870 -0.261 0.000 1.141 426 L CA -0.352 54.168 54.840 -0.532 0.000 0.877 426 L CB -0.607 41.126 42.059 -0.543 0.000 1.009 426 L HN 0.275 nan 8.230 nan 0.000 0.447 427 Q N 0.798 120.513 119.800 -0.142 0.000 2.392 427 Q HA -0.033 4.308 4.340 0.002 0.000 0.262 427 Q C 1.030 177.042 176.000 0.021 0.000 1.003 427 Q CA 0.306 56.063 55.803 -0.076 0.000 0.888 427 Q CB 1.045 29.723 28.738 -0.099 0.000 1.260 427 Q HN 0.107 nan 8.270 nan 0.000 0.435 428 K N 1.325 121.742 120.400 0.028 0.000 2.013 428 K HA -0.288 4.033 4.320 0.002 0.000 0.225 428 K C 1.769 178.425 176.600 0.093 0.000 1.056 428 K CA 2.363 58.692 56.287 0.070 0.000 0.971 428 K CB -0.084 32.438 32.500 0.037 0.000 0.731 428 K HN 0.507 nan 8.250 nan 0.000 0.450 429 S N 0.733 116.468 115.700 0.058 0.000 2.348 429 S HA -0.121 4.350 4.470 0.002 0.000 0.221 429 S C 1.668 176.330 174.600 0.103 0.000 1.033 429 S CA 1.464 59.703 58.200 0.064 0.000 1.010 429 S CB -0.530 62.696 63.200 0.043 0.000 0.891 429 S HN 0.368 nan 8.310 nan 0.000 0.442 430 N N 0.901 119.658 118.700 0.095 0.000 2.069 430 N HA -0.077 4.664 4.740 0.002 0.000 0.191 430 N C 1.392 177.065 175.510 0.271 0.000 1.031 430 N CA 1.061 54.205 53.050 0.157 0.000 0.852 430 N CB -0.625 37.857 38.487 -0.009 0.000 1.018 430 N HN 0.309 nan 8.380 nan 0.000 0.423 431 F N 2.015 121.990 119.950 0.041 0.000 2.234 431 F HA -0.009 4.519 4.527 0.003 0.000 0.299 431 F C 1.863 177.720 175.800 0.096 0.000 1.087 431 F CA 0.808 58.849 58.000 0.068 0.000 1.340 431 F CB -0.344 38.663 39.000 0.011 0.000 1.031 431 F HN -0.005 nan 8.300 nan 0.000 0.500 432 N N 0.493 119.250 118.700 0.095 0.000 2.244 432 N HA -0.121 4.620 4.740 0.002 0.000 0.183 432 N C 2.055 177.528 175.510 -0.062 0.000 1.016 432 N CA 1.411 54.446 53.050 -0.024 0.000 0.866 432 N CB -0.339 38.157 38.487 0.015 0.000 0.980 432 N HN 0.320 nan 8.380 nan 0.000 0.430 433 I N -0.475 120.104 120.570 0.014 0.000 2.353 433 I HA -0.205 3.966 4.170 0.002 0.000 0.248 433 I C 1.941 177.930 176.117 -0.213 0.000 1.119 433 I CA 0.599 61.890 61.300 -0.014 0.000 1.417 433 I CB -0.236 37.857 38.000 0.154 0.000 1.078 433 I HN -0.018 nan 8.210 nan 0.000 0.421 434 F N 2.330 122.080 119.950 -0.332 0.000 2.171 434 F HA -0.216 4.312 4.527 0.002 0.000 0.300 434 F C 2.364 177.876 175.800 -0.481 0.000 1.090 434 F CA 1.705 59.383 58.000 -0.536 0.000 1.293 434 F CB -0.216 38.608 39.000 -0.294 0.000 1.013 434 F HN -0.150 nan 8.300 nan 0.000 0.486 435 K N 0.211 120.337 120.400 -0.457 0.000 2.097 435 K HA -0.177 4.144 4.320 0.002 0.000 0.206 435 K C 2.018 178.339 176.600 -0.465 0.000 1.049 435 K CA 1.678 57.658 56.287 -0.512 0.000 0.933 435 K CB -0.170 32.089 32.500 -0.402 0.000 0.717 435 K HN 0.281 nan 8.250 nan 0.000 0.442 436 K N 0.095 120.278 120.400 -0.361 0.000 2.097 436 K HA -0.130 4.191 4.320 0.002 0.000 0.205 436 K C 1.975 178.360 176.600 -0.359 0.000 1.050 436 K CA 1.164 57.277 56.287 -0.291 0.000 0.938 436 K CB -0.203 32.188 32.500 -0.182 0.000 0.718 436 K HN 0.077 nan 8.250 nan 0.000 0.442 437 F N 1.828 121.376 119.950 -0.670 0.000 2.095 437 F HA -0.226 4.302 4.527 0.001 0.000 0.298 437 F C 1.842 177.206 175.800 -0.726 0.000 1.104 437 F CA 1.208 58.770 58.000 -0.731 0.000 1.232 437 F CB -0.541 37.732 39.000 -1.212 0.000 0.987 437 F HN -0.292 nan 8.300 nan 0.000 0.475 438 V N 0.735 119.955 119.914 -1.156 0.000 2.332 438 V HA -0.281 3.840 4.120 0.002 0.000 0.248 438 V C 2.454 177.898 176.094 -1.083 0.000 1.055 438 V CA 1.827 63.351 62.300 -1.293 0.000 1.038 438 V CB -0.976 30.215 31.823 -1.053 0.000 0.651 438 V HN 0.491 nan 8.190 nan 0.000 0.450 439 L N 0.161 120.978 121.223 -0.676 0.000 2.012 439 L HA -0.149 4.192 4.340 0.002 0.000 0.210 439 L C 2.417 179.052 176.870 -0.392 0.000 1.073 439 L CA 2.003 56.586 54.840 -0.427 0.000 0.748 439 L CB -0.725 41.166 42.059 -0.281 0.000 0.891 439 L HN 0.146 nan 8.230 nan 0.000 0.431 440 K N -0.977 119.181 120.400 -0.404 0.000 2.097 440 K HA -0.038 4.283 4.320 0.002 0.000 0.205 440 K C 2.050 178.427 176.600 -0.372 0.000 1.050 440 K CA 1.150 57.255 56.287 -0.304 0.000 0.938 440 K CB -0.490 31.884 32.500 -0.210 0.000 0.718 440 K HN 0.337 nan 8.250 nan 0.000 0.442 441 M N 0.201 119.439 119.600 -0.602 0.000 2.213 441 M HA -0.122 4.359 4.480 0.002 0.000 0.263 441 M C 1.374 177.353 176.300 -0.536 0.000 1.062 441 M CA 1.546 56.479 55.300 -0.613 0.000 1.105 441 M CB -0.952 31.080 32.600 -0.947 0.000 1.385 441 M HN 0.285 nan 8.290 nan 0.000 0.417 442 H N -0.188 118.451 119.070 -0.718 0.000 2.536 442 H HA 0.300 4.857 4.556 0.001 0.000 0.276 442 H C 0.795 175.878 175.328 -0.408 0.000 1.019 442 H CA 0.006 55.535 56.048 -0.866 0.000 1.159 442 H CB 0.088 29.346 29.762 -0.840 0.000 1.373 442 H HN 0.469 nan 8.280 nan 0.000 0.584 443 A N 1.603 124.300 122.820 -0.205 0.000 2.791 443 A HA -0.284 4.037 4.320 0.002 0.000 0.292 443 A C 0.530 178.059 177.584 -0.091 0.000 1.487 443 A CA 0.815 52.775 52.037 -0.127 0.000 0.760 443 A CB -1.905 17.042 19.000 -0.088 0.000 1.031 443 A HN 0.745 nan 8.150 nan 0.000 0.503 444 D N -2.555 117.779 120.400 -0.109 0.000 3.046 444 D HA -0.166 4.475 4.640 0.002 0.000 0.210 444 D C 0.247 176.519 176.300 -0.047 0.000 1.124 444 D CA 2.021 55.971 54.000 -0.083 0.000 0.986 444 D CB -0.621 40.138 40.800 -0.069 0.000 1.118 444 D HN 0.886 nan 8.370 nan 0.000 0.416 445 Q N 0.718 120.507 119.800 -0.019 0.000 2.227 445 Q HA 0.343 4.684 4.340 0.002 0.000 0.245 445 Q C 0.267 176.296 176.000 0.049 0.000 0.926 445 Q CA -0.321 55.492 55.803 0.016 0.000 0.895 445 Q CB 0.902 29.671 28.738 0.050 0.000 1.230 445 Q HN 0.084 nan 8.270 nan 0.000 0.450 446 D N 0.511 120.934 120.400 0.038 0.000 2.361 446 D HA -0.014 4.627 4.640 0.002 0.000 0.239 446 D C -0.240 176.131 176.300 0.118 0.000 1.200 446 D CA -0.098 53.946 54.000 0.073 0.000 0.915 446 D CB 0.214 41.039 40.800 0.042 0.000 1.170 446 D HN 0.333 nan 8.370 nan 0.000 0.444 447 Y N 0.765 121.100 120.300 0.059 0.000 2.810 447 Y HA -0.020 4.531 4.550 0.002 0.000 0.332 447 Y C -0.250 175.638 175.900 -0.020 0.000 1.243 447 Y CA -0.509 57.617 58.100 0.042 0.000 1.537 447 Y CB 0.288 38.788 38.460 0.066 0.000 1.265 447 Y HN 0.235 nan 8.280 nan 0.000 0.572 448 C N 8.277 127.108 119.300 -0.782 0.000 2.258 448 C HA 0.678 5.139 4.460 0.002 0.000 0.321 448 C C 1.341 175.761 174.990 -0.949 0.000 1.168 448 C CA -0.163 58.375 59.018 -0.799 0.000 1.531 448 C CB -1.289 26.000 27.740 -0.750 0.000 2.095 448 C HN 1.094 nan 8.230 nan 0.000 0.449 449 A N 4.538 126.806 122.820 -0.920 0.000 1.933 449 A HA -0.066 4.255 4.320 0.002 0.000 0.218 449 A C 1.249 178.700 177.584 -0.222 0.000 1.175 449 A CA 1.387 53.133 52.037 -0.485 0.000 0.628 449 A CB -0.312 18.583 19.000 -0.175 0.000 0.814 449 A HN 0.809 nan 8.150 nan 0.000 0.444 450 N N -0.142 118.409 118.700 -0.248 0.000 2.500 450 N HA 0.293 5.034 4.740 0.002 0.000 0.236 450 N C -2.337 172.953 175.510 -0.367 0.000 1.022 450 N CA -2.318 50.601 53.050 -0.219 0.000 0.935 450 N CB 1.224 39.605 38.487 -0.177 0.000 1.147 450 N HN -0.079 nan 8.380 nan 0.000 0.512 451 P HA -0.154 nan 4.420 nan 0.000 0.221 451 P C 1.130 177.933 177.300 -0.828 0.000 1.145 451 P CA 0.970 63.502 63.100 -0.946 0.000 0.795 451 P CB 0.347 31.771 31.700 -0.460 0.000 0.775 452 Q N 0.378 119.932 119.800 -0.411 0.000 2.181 452 Q HA -0.215 4.126 4.340 0.002 0.000 0.205 452 Q C 1.777 177.615 176.000 -0.270 0.000 0.980 452 Q CA 1.548 57.192 55.803 -0.264 0.000 0.862 452 Q CB -0.232 28.410 28.738 -0.160 0.000 0.905 452 Q HN 0.211 nan 8.270 nan 0.000 0.429 453 K N -0.117 120.094 120.400 -0.315 0.000 2.147 453 K HA -0.175 4.146 4.320 0.002 0.000 0.205 453 K C 0.931 177.443 176.600 -0.147 0.000 1.049 453 K CA 1.473 57.635 56.287 -0.210 0.000 0.936 453 K CB -0.066 32.316 32.500 -0.196 0.000 0.722 453 K HN 0.481 nan 8.250 nan 0.000 0.446 454 Y N -0.816 119.347 120.300 -0.228 0.000 2.756 454 Y HA 0.336 4.887 4.550 0.001 0.000 0.300 454 Y C -0.295 175.602 175.900 -0.004 0.000 1.113 454 Y CA -0.954 57.031 58.100 -0.191 0.000 1.291 454 Y CB -0.961 37.268 38.460 -0.386 0.000 1.175 454 Y HN 0.056 nan 8.280 nan 0.000 0.534 455 N N 1.132 119.823 118.700 -0.014 0.000 2.740 455 N HA -0.278 4.463 4.740 0.002 0.000 0.248 455 N C -0.913 174.712 175.510 0.192 0.000 1.062 455 N CA 0.510 53.604 53.050 0.074 0.000 0.704 455 N CB -0.978 37.581 38.487 0.120 0.000 0.968 455 N HN 0.692 nan 8.380 nan 0.000 0.547 456 H N -0.678 118.260 119.070 -0.221 0.000 2.562 456 H HA 0.452 5.009 4.556 0.001 0.000 0.249 456 H C 0.231 175.486 175.328 -0.122 0.000 1.195 456 H CA 0.493 56.464 56.048 -0.128 0.000 0.938 456 H CB 0.513 30.094 29.762 -0.302 0.000 1.891 456 H HN 0.449 nan 8.280 nan 0.000 0.595 457 A N 0.951 123.759 122.820 -0.020 0.000 2.462 457 A HA 0.350 4.671 4.320 0.002 0.000 0.243 457 A C 0.081 177.677 177.584 0.021 0.000 1.076 457 A CA -0.108 51.911 52.037 -0.030 0.000 0.773 457 A CB 0.001 18.976 19.000 -0.043 0.000 1.010 457 A HN 0.445 nan 8.150 nan 0.000 0.493 458 I N 2.569 123.153 120.570 0.023 0.000 2.354 458 I HA 0.320 4.491 4.170 0.002 0.000 0.292 458 I C 0.595 176.721 176.117 0.016 0.000 0.989 458 I CA -0.309 61.015 61.300 0.040 0.000 1.188 458 I CB 1.804 39.840 38.000 0.060 0.000 1.342 458 I HN 0.801 nan 8.210 nan 0.000 0.457 459 T N 3.168 117.725 114.554 0.005 0.000 2.948 459 T HA 0.520 4.871 4.350 0.002 0.000 0.285 459 T C -2.660 172.038 174.700 -0.002 0.000 1.019 459 T CA -2.401 59.695 62.100 -0.007 0.000 1.013 459 T CB 1.338 70.191 68.868 -0.024 0.000 1.117 459 T HN 0.181 nan 8.240 nan 0.000 0.533 460 P HA 0.156 nan 4.420 nan 0.000 0.265 460 P C -0.459 176.843 177.300 0.004 0.000 1.193 460 P CA -0.535 62.572 63.100 0.010 0.000 0.765 460 P CB 0.159 31.863 31.700 0.007 0.000 0.823 461 L N 4.630 125.872 121.223 0.032 0.000 2.534 461 L HA 0.065 4.406 4.340 0.002 0.000 0.271 461 L C 0.383 177.273 176.870 0.034 0.000 1.178 461 L CA 0.751 55.615 54.840 0.040 0.000 0.907 461 L CB -0.319 41.797 42.059 0.095 0.000 1.164 461 L HN 0.192 nan 8.230 nan 0.000 0.482 462 K N 6.760 127.158 120.400 -0.003 0.000 2.090 462 K HA 0.519 4.840 4.320 0.002 0.000 0.249 462 K C -2.398 174.252 176.600 0.084 0.000 0.995 462 K CA -1.920 54.369 56.287 0.003 0.000 0.914 462 K CB 0.264 32.713 32.500 -0.084 0.000 1.057 462 K HN 0.443 nan 8.250 nan 0.000 0.462 463 P HA 0.039 nan 4.420 nan 0.000 0.269 463 P C -0.416 176.983 177.300 0.164 0.000 1.215 463 P CA -0.065 63.100 63.100 0.109 0.000 0.780 463 P CB 0.491 32.234 31.700 0.072 0.000 0.898 464 S N 0.519 116.305 115.700 0.144 0.000 2.572 464 S HA 0.348 4.819 4.470 0.002 0.000 0.279 464 S C 0.743 175.341 174.600 -0.003 0.000 1.341 464 S CA -0.398 57.843 58.200 0.067 0.000 1.043 464 S CB 0.278 63.501 63.200 0.038 0.000 0.887 464 S HN 0.667 nan 8.310 nan 0.000 0.516 465 A N 3.579 126.337 122.820 -0.102 0.000 2.366 465 A HA 0.464 4.785 4.320 0.002 0.000 0.250 465 A C -2.302 175.223 177.584 -0.099 0.000 1.099 465 A CA -1.212 50.779 52.037 -0.076 0.000 0.794 465 A CB -0.857 18.074 19.000 -0.116 0.000 1.056 465 A HN 0.535 nan 8.150 nan 0.000 0.499 466 P HA 0.009 nan 4.420 nan 0.000 0.267 466 P C -0.182 177.074 177.300 -0.073 0.000 1.201 466 P CA -0.111 62.960 63.100 -0.048 0.000 0.775 466 P CB 0.382 32.066 31.700 -0.027 0.000 0.854 467 K N 2.785 123.155 120.400 -0.051 0.000 2.485 467 K HA 0.105 4.426 4.320 0.002 0.000 0.277 467 K C -0.156 176.419 176.600 -0.042 0.000 0.990 467 K CA 0.350 56.609 56.287 -0.048 0.000 0.994 467 K CB -0.057 32.435 32.500 -0.014 0.000 0.906 467 K HN 0.401 nan 8.250 nan 0.000 0.488 468 I N 7.333 127.875 120.570 -0.045 0.000 2.312 468 I HA 0.181 4.352 4.170 0.002 0.000 0.290 468 I C -1.744 174.365 176.117 -0.013 0.000 1.008 468 I CA -2.237 59.044 61.300 -0.033 0.000 1.226 468 I CB 1.635 39.610 38.000 -0.043 0.000 1.371 468 I HN 0.429 nan 8.210 nan 0.000 0.468 469 P HA -0.028 nan 4.420 nan 0.000 0.267 469 P C 0.853 178.157 177.300 0.007 0.000 1.200 469 P CA -0.152 62.951 63.100 0.005 0.000 0.772 469 P CB 1.399 33.104 31.700 0.008 0.000 0.855 470 I N 2.433 123.010 120.570 0.013 0.000 2.248 470 I HA -0.289 3.882 4.170 0.002 0.000 0.248 470 I C 2.147 178.271 176.117 0.012 0.000 1.107 470 I CA 1.731 63.038 61.300 0.012 0.000 1.373 470 I CB -0.691 37.320 38.000 0.018 0.000 1.055 470 I HN 0.403 nan 8.210 nan 0.000 0.418 471 E N 0.054 120.264 120.200 0.016 0.000 2.110 471 E HA -0.172 4.179 4.350 0.002 0.000 0.193 471 E C 2.193 178.797 176.600 0.008 0.000 0.988 471 E CA 1.786 58.196 56.400 0.016 0.000 0.804 471 E CB -1.243 28.469 29.700 0.021 0.000 0.745 471 E HN 0.430 nan 8.360 nan 0.000 0.458 472 V N 1.777 121.694 119.914 0.005 0.000 2.453 472 V HA -0.170 3.951 4.120 0.002 0.000 0.247 472 V C 2.635 178.727 176.094 -0.004 0.000 1.048 472 V CA 1.093 63.392 62.300 -0.000 0.000 1.049 472 V CB -0.539 31.282 31.823 -0.003 0.000 0.672 472 V HN 0.149 nan 8.190 nan 0.000 0.457 473 L N -0.532 120.688 121.223 -0.004 0.000 2.046 473 L HA -0.154 4.187 4.340 0.002 0.000 0.208 473 L C 2.262 179.126 176.870 -0.009 0.000 1.077 473 L CA 1.518 56.354 54.840 -0.006 0.000 0.747 473 L CB -0.443 41.614 42.059 -0.003 0.000 0.896 473 L HN 0.302 nan 8.230 nan 0.000 0.432 474 L N -0.632 120.587 121.223 -0.007 0.000 2.551 474 L HA -0.114 4.227 4.340 0.002 0.000 0.228 474 L C 2.147 179.006 176.870 -0.019 0.000 1.153 474 L CA 0.507 55.339 54.840 -0.014 0.000 0.851 474 L CB -0.410 41.646 42.059 -0.005 0.000 0.959 474 L HN 0.323 nan 8.230 nan 0.000 0.451 475 E N 0.676 120.868 120.200 -0.012 0.000 2.268 475 E HA -0.147 4.204 4.350 0.002 0.000 0.195 475 E C 2.068 178.657 176.600 -0.018 0.000 0.995 475 E CA 0.853 57.246 56.400 -0.012 0.000 0.836 475 E CB 0.028 29.725 29.700 -0.006 0.000 0.763 475 E HN 0.481 nan 8.360 nan 0.000 0.491 476 A N 1.021 123.829 122.820 -0.019 0.000 2.239 476 A HA -0.074 4.247 4.320 0.002 0.000 0.209 476 A C 2.131 179.693 177.584 -0.037 0.000 1.171 476 A CA 1.191 53.216 52.037 -0.020 0.000 0.768 476 A CB -0.627 18.364 19.000 -0.014 0.000 0.790 476 A HN 0.308 nan 8.150 nan 0.000 0.478 477 T N -2.321 112.201 114.554 -0.052 0.000 3.085 477 T HA 0.040 4.391 4.350 0.002 0.000 0.263 477 T C 0.856 175.511 174.700 -0.076 0.000 1.127 477 T CA 0.381 62.430 62.100 -0.085 0.000 1.103 477 T CB -0.409 68.388 68.868 -0.117 0.000 0.921 477 T HN 0.430 nan 8.240 nan 0.000 0.510 478 K N 3.051 123.420 120.400 -0.051 0.000 2.453 478 K HA 0.138 4.459 4.320 0.002 0.000 0.280 478 K C -2.603 173.973 176.600 -0.040 0.000 1.045 478 K CA -1.590 54.672 56.287 -0.042 0.000 1.059 478 K CB 0.159 32.643 32.500 -0.027 0.000 0.901 478 K HN 0.114 nan 8.250 nan 0.000 0.475 479 P HA -0.018 nan 4.420 nan 0.000 0.266 479 P C -1.087 176.197 177.300 -0.026 0.000 1.195 479 P CA 0.074 63.154 63.100 -0.035 0.000 0.768 479 P CB 0.877 32.557 31.700 -0.034 0.000 0.838 480 T N 0.039 114.579 114.554 -0.024 0.000 2.896 480 T HA 0.583 4.934 4.350 0.002 0.000 0.297 480 T C -0.329 174.351 174.700 -0.034 0.000 1.108 480 T CA -1.039 61.041 62.100 -0.034 0.000 1.004 480 T CB 0.666 69.509 68.868 -0.041 0.000 1.159 480 T HN 0.053 nan 8.240 nan 0.000 0.499 481 L N 2.892 124.083 121.223 -0.053 0.000 2.380 481 L HA 0.420 4.761 4.340 0.002 0.000 0.273 481 L C -1.529 175.297 176.870 -0.073 0.000 1.138 481 L CA -1.802 53.012 54.840 -0.044 0.000 0.832 481 L CB 0.275 42.307 42.059 -0.044 0.000 1.124 481 L HN 0.566 nan 8.230 nan 0.000 0.454 482 P HA 0.165 nan 4.420 nan 0.000 0.274 482 P C -0.756 176.611 177.300 0.112 0.000 1.246 482 P CA -0.423 62.713 63.100 0.060 0.000 0.795 482 P CB 0.583 32.326 31.700 0.072 0.000 1.006 483 F N 0.568 120.721 119.950 0.337 0.000 2.459 483 F HA 0.225 4.753 4.527 0.002 0.000 0.346 483 F C -1.502 174.560 175.800 0.436 0.000 1.128 483 F CA -1.435 56.779 58.000 0.357 0.000 1.268 483 F CB -0.634 38.618 39.000 0.421 0.000 1.161 483 F HN 0.157 nan 8.300 nan 0.000 0.583 484 P HA -0.042 nan 4.420 nan 0.000 0.268 484 P C -0.848 176.741 177.300 0.481 0.000 1.204 484 P CA -0.035 63.300 63.100 0.391 0.000 0.768 484 P CB 0.455 32.296 31.700 0.235 0.000 0.842 485 W N 3.911 125.290 121.300 0.132 0.000 2.606 485 W HA 0.365 5.026 4.660 0.001 0.000 0.332 485 W C -0.348 176.219 176.519 0.080 0.000 1.052 485 W CA -0.750 56.664 57.345 0.115 0.000 1.223 485 W CB 1.347 30.874 29.460 0.111 0.000 1.383 485 W HN 0.216 nan 8.180 nan 0.000 0.524 486 L N 5.446 126.763 121.223 0.157 0.000 2.464 486 L HA 0.079 4.420 4.340 0.002 0.000 0.264 486 L C -0.752 176.221 176.870 0.173 0.000 1.199 486 L CA -1.122 53.785 54.840 0.113 0.000 0.818 486 L CB 0.612 42.687 42.059 0.028 0.000 1.102 486 L HN 0.257 nan 8.230 nan 0.000 0.473 487 P HA -0.070 nan 4.420 nan 0.000 0.225 487 P C -0.408 176.955 177.300 0.105 0.000 1.156 487 P CA 0.962 64.133 63.100 0.118 0.000 0.787 487 P CB 0.315 32.064 31.700 0.083 0.000 0.802 488 E N -2.139 118.112 120.200 0.085 0.000 2.392 488 E HA 0.362 4.713 4.350 0.002 0.000 0.279 488 E C -1.073 175.556 176.600 0.049 0.000 0.964 488 E CA -0.902 55.539 56.400 0.069 0.000 0.777 488 E CB 0.965 30.695 29.700 0.049 0.000 1.249 488 E HN -0.333 nan 8.360 nan 0.000 0.449 489 T N 0.100 114.680 114.554 0.044 0.000 2.860 489 T HA 0.040 4.391 4.350 0.002 0.000 0.299 489 T C 0.567 175.269 174.700 0.003 0.000 1.045 489 T CA 0.337 62.448 62.100 0.017 0.000 1.071 489 T CB 0.457 69.339 68.868 0.023 0.000 0.985 489 T HN 0.630 nan 8.240 nan 0.000 0.537 490 D N 2.465 122.855 120.400 -0.016 0.000 2.339 490 D HA 0.034 4.675 4.640 0.002 0.000 0.217 490 D C 0.348 176.631 176.300 -0.027 0.000 1.050 490 D CA 0.140 54.128 54.000 -0.020 0.000 0.856 490 D CB 0.122 40.904 40.800 -0.030 0.000 0.922 490 D HN 0.330 nan 8.370 nan 0.000 0.518 491 M N 1.127 120.710 119.600 -0.029 0.000 2.952 491 M HA 0.242 4.723 4.480 0.002 0.000 0.259 491 M C -0.540 175.744 176.300 -0.026 0.000 1.306 491 M CA -0.374 54.901 55.300 -0.041 0.000 0.626 491 M CB 0.967 33.527 32.600 -0.068 0.000 1.423 491 M HN -0.195 nan 8.290 nan 0.000 0.459 492 K N 0.413 120.807 120.400 -0.010 0.000 2.355 492 K HA 0.165 4.486 4.320 0.002 0.000 0.270 492 K C 1.517 178.114 176.600 -0.005 0.000 1.003 492 K CA -0.227 56.066 56.287 0.010 0.000 0.957 492 K CB 1.691 34.200 32.500 0.015 0.000 0.939 492 K HN 0.295 nan 8.250 nan 0.000 0.482 493 V N -1.166 118.756 119.914 0.014 0.000 2.568 493 V HA -0.215 3.906 4.120 0.002 0.000 0.253 493 V C 0.781 176.862 176.094 -0.021 0.000 1.072 493 V CA 1.533 63.824 62.300 -0.014 0.000 1.084 493 V CB -0.444 31.387 31.823 0.013 0.000 0.676 493 V HN 0.594 nan 8.190 nan 0.000 0.469 494 D N 0.930 121.329 120.400 -0.001 0.000 2.350 494 D HA 0.385 5.025 4.640 0.002 0.000 0.272 494 D C 1.056 177.349 176.300 -0.011 0.000 1.204 494 D CA 0.511 54.508 54.000 -0.004 0.000 1.124 494 D CB -0.473 40.332 40.800 0.009 0.000 1.189 494 D HN 0.411 nan 8.370 nan 0.000 0.556 495 G N 0.000 108.797 108.800 -0.006 0.000 5.446 495 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 495 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 495 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 495 G HN 0.000 nan 8.290 nan 0.000 0.925