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 1qun_1_L DATA FIRST_RESID 1 DATA SEQUENCE FAcKTANGTA IPIGGGSANV YVNLAPVVNV GQNLVVDLST QIFcHNDYPE DATA SEQUENCE TITDYVTLQR GSAYGGVLSN FSGTVKYSGS SYPFPTTSET PRVVYNSRTD DATA SEQUENCE KPWPVALYLT PVSSAGGVAI KAGSLIAVLI LRQTNNYNSD DFQFVWNIYA DATA SEQUENCE NNDVVVPTGG cDVSARDVTV TLPDYPGSVP IPLTVYcAKS QNLGYYLSGT DATA SEQUENCE TADAGNSIFT NTASFSPAQG VGVQLTRNGT IIPANNTVSL GAVGTSAVSL DATA SEQUENCE GLTANYARTG GQVTAGNVQS IIGVTFVYQ 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.722 175.800 -0.131 0.000 0.967 1 F CA 0.000 57.929 58.000 -0.118 0.000 1.383 1 F CB 0.000 38.953 39.000 -0.079 0.000 1.145 2 A N 2.916 125.089 122.820 -1.078 0.000 2.609 2 A HA 0.918 5.238 4.320 -0.000 0.000 0.291 2 A C -1.677 175.381 177.584 -0.877 0.000 1.096 2 A CA -0.512 51.121 52.037 -0.673 0.000 0.684 2 A CB 1.391 20.202 19.000 -0.315 0.000 1.282 2 A HN 1.243 nan 8.150 nan 0.000 0.412 3 c N 0.209 118.609 118.600 -0.333 0.000 3.241 3 c HA 0.909 5.479 4.570 -0.000 0.000 0.312 3 c C -0.548 173.621 174.090 0.131 0.000 1.350 3 c CA -0.813 55.412 56.329 -0.174 0.000 1.415 3 c CB 2.040 44.499 42.510 -0.086 0.000 1.770 3 c HN 1.136 nan 8.230 nan 0.000 0.466 4 K N -0.252 120.248 120.400 0.167 0.000 2.495 4 K HA 0.781 5.101 4.320 -0.000 0.000 0.268 4 K C -1.325 175.416 176.600 0.234 0.000 1.008 4 K CA -0.216 56.211 56.287 0.232 0.000 0.882 4 K CB 1.605 34.202 32.500 0.160 0.000 1.443 4 K HN 0.602 nan 8.250 nan 0.000 0.447 5 T N 0.477 115.181 114.554 0.250 0.000 2.925 5 T HA 0.384 4.734 4.350 -0.000 0.000 0.285 5 T C 1.158 176.001 174.700 0.239 0.000 1.021 5 T CA -0.170 62.060 62.100 0.217 0.000 1.042 5 T CB 1.595 70.606 68.868 0.239 0.000 1.037 5 T HN 0.671 nan 8.240 nan 0.000 0.481 6 A N 1.785 124.762 122.820 0.262 0.000 2.076 6 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 6 A C 1.889 179.563 177.584 0.150 0.000 1.160 6 A CA 1.704 53.879 52.037 0.230 0.000 0.653 6 A CB -0.824 18.325 19.000 0.248 0.000 0.801 6 A HN 0.802 nan 8.150 nan 0.000 0.455 7 N N -0.805 117.989 118.700 0.157 0.000 2.515 7 N HA 0.178 4.918 4.740 -0.000 0.000 0.191 7 N C 1.094 176.674 175.510 0.117 0.000 1.182 7 N CA 1.231 54.362 53.050 0.135 0.000 0.879 7 N CB -0.299 38.297 38.487 0.183 0.000 0.984 7 N HN 0.525 nan 8.380 nan 0.000 0.453 8 G N -1.067 107.804 108.800 0.118 0.000 2.220 8 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.269 8 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.269 8 G C 0.347 175.309 174.900 0.104 0.000 0.977 8 G CA 0.956 46.114 45.100 0.096 0.000 0.634 8 G HN 0.458 nan 8.290 nan 0.000 0.539 9 T N 1.341 115.971 114.554 0.127 0.000 2.940 9 T HA 0.533 4.883 4.350 -0.000 0.000 0.309 9 T C 0.618 175.395 174.700 0.129 0.000 1.056 9 T CA 0.641 62.809 62.100 0.113 0.000 1.137 9 T CB 1.647 70.592 68.868 0.128 0.000 0.976 9 T HN 1.410 nan 8.240 nan 0.000 0.547 10 A N 2.783 125.652 122.820 0.081 0.000 2.322 10 A HA 0.853 5.173 4.320 -0.000 0.000 0.327 10 A C -0.525 177.067 177.584 0.013 0.000 1.134 10 A CA -0.940 51.141 52.037 0.072 0.000 0.831 10 A CB 0.897 19.922 19.000 0.042 0.000 1.288 10 A HN 0.840 nan 8.150 nan 0.000 0.472 11 I N 1.982 122.560 120.570 0.013 0.000 2.529 11 I HA 0.318 4.488 4.170 -0.000 0.000 0.284 11 I C -2.434 173.680 176.117 -0.006 0.000 1.088 11 I CA -1.682 59.574 61.300 -0.074 0.000 1.062 11 I CB 2.324 40.221 38.000 -0.171 0.000 1.218 11 I HN 0.528 nan 8.210 nan 0.000 0.442 12 P HA 0.287 nan 4.420 nan 0.000 0.312 12 P C 0.140 177.385 177.300 -0.092 0.000 1.308 12 P CA -0.436 62.621 63.100 -0.072 0.000 0.743 12 P CB 1.107 32.747 31.700 -0.100 0.000 1.364 13 I N -0.185 120.335 120.570 -0.082 0.000 2.821 13 I HA -0.056 4.114 4.170 -0.000 0.000 0.294 13 I C 1.638 177.533 176.117 -0.370 0.000 1.210 13 I CA 1.516 62.760 61.300 -0.094 0.000 1.430 13 I CB -1.029 36.950 38.000 -0.035 0.000 1.356 13 I HN 0.768 nan 8.210 nan 0.000 0.563 14 G N 4.498 112.895 108.800 -0.671 0.000 2.187 14 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.261 14 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.261 14 G C 0.574 174.725 174.900 -1.247 0.000 1.000 14 G CA 0.134 44.078 45.100 -1.926 0.000 0.718 14 G HN 1.046 nan 8.290 nan 0.000 0.519 15 G N -0.696 107.462 108.800 -1.071 0.000 2.527 15 G HA2 0.614 4.574 3.960 -0.000 0.000 0.248 15 G HA3 0.614 4.574 3.960 -0.000 0.000 0.248 15 G C 1.076 175.346 174.900 -1.049 0.000 1.231 15 G CA 0.285 44.806 45.100 -0.965 0.000 0.838 15 G HN 0.982 nan 8.290 nan 0.000 0.570 16 G N 0.272 108.696 108.800 -0.627 0.000 2.832 16 G HA2 0.414 4.374 3.960 -0.000 0.000 0.187 16 G HA3 0.414 4.374 3.960 -0.000 0.000 0.187 16 G C 0.511 175.135 174.900 -0.460 0.000 1.817 16 G CA 0.967 45.786 45.100 -0.467 0.000 0.896 16 G HN 1.194 nan 8.290 nan 0.000 0.453 17 S N -1.733 113.747 115.700 -0.366 0.000 2.632 17 S HA 0.828 5.298 4.470 -0.000 0.000 0.289 17 S C -0.702 173.708 174.600 -0.317 0.000 1.115 17 S CA -0.115 57.854 58.200 -0.386 0.000 0.889 17 S CB 2.114 65.167 63.200 -0.244 0.000 1.116 17 S HN 1.595 nan 8.310 nan 0.000 0.486 18 A N 0.978 123.616 122.820 -0.304 0.000 2.604 18 A HA 0.752 5.072 4.320 -0.000 0.000 0.295 18 A C -1.625 175.960 177.584 0.002 0.000 1.067 18 A CA -0.922 51.036 52.037 -0.131 0.000 0.683 18 A CB 0.954 19.893 19.000 -0.101 0.000 1.281 18 A HN 0.647 nan 8.150 nan 0.000 0.407 19 N N -0.039 118.674 118.700 0.023 0.000 2.499 19 N HA 0.555 5.295 4.740 -0.000 0.000 0.281 19 N C -0.814 174.621 175.510 -0.126 0.000 1.098 19 N CA -0.116 52.901 53.050 -0.056 0.000 0.979 19 N CB 1.609 39.978 38.487 -0.198 0.000 1.121 19 N HN 0.400 nan 8.380 nan 0.000 0.466 20 V N 2.886 122.715 119.914 -0.141 0.000 2.495 20 V HA 0.378 4.498 4.120 -0.000 0.000 0.298 20 V C -0.988 174.964 176.094 -0.237 0.000 1.031 20 V CA -0.748 61.518 62.300 -0.057 0.000 0.871 20 V CB 0.664 32.549 31.823 0.104 0.000 0.988 20 V HN 0.505 nan 8.190 nan 0.000 0.432 21 Y N 3.701 124.096 120.300 0.159 0.000 2.334 21 Y HA 0.656 5.206 4.550 -0.000 0.000 0.336 21 Y C 0.201 176.160 175.900 0.098 0.000 0.960 21 Y CA -0.900 57.283 58.100 0.138 0.000 1.164 21 Y CB 1.993 40.501 38.460 0.081 0.000 1.155 21 Y HN 0.566 nan 8.280 nan 0.000 0.478 22 V N 0.069 120.098 119.914 0.192 0.000 2.815 22 V HA 0.616 4.736 4.120 -0.000 0.000 0.314 22 V C -0.676 175.471 176.094 0.088 0.000 1.064 22 V CA -1.159 61.205 62.300 0.106 0.000 0.952 22 V CB 1.995 33.845 31.823 0.044 0.000 1.020 22 V HN 0.635 nan 8.190 nan 0.000 0.439 23 N N 2.802 121.536 118.700 0.056 0.000 2.455 23 N HA 0.625 5.365 4.740 -0.000 0.000 0.280 23 N C -0.863 174.658 175.510 0.019 0.000 1.055 23 N CA -0.206 52.871 53.050 0.045 0.000 0.961 23 N CB 1.779 40.287 38.487 0.036 0.000 1.121 23 N HN 0.699 nan 8.380 nan 0.000 0.476 24 L N 1.055 122.290 121.223 0.020 0.000 2.329 24 L HA 0.539 4.879 4.340 -0.000 0.000 0.279 24 L C 0.639 177.514 176.870 0.008 0.000 1.014 24 L CA -1.293 53.547 54.840 0.000 0.000 0.814 24 L CB 1.446 43.503 42.059 -0.003 0.000 1.257 24 L HN 0.442 nan 8.230 nan 0.000 0.424 25 A N 3.793 126.611 122.820 -0.003 0.000 2.573 25 A HA 0.146 4.466 4.320 -0.000 0.000 0.250 25 A C -1.662 175.940 177.584 0.029 0.000 1.049 25 A CA -0.594 51.449 52.037 0.011 0.000 0.767 25 A CB -0.374 18.630 19.000 0.007 0.000 0.965 25 A HN 0.631 nan 8.150 nan 0.000 0.514 26 P HA 0.019 nan 4.420 nan 0.000 0.223 26 P C -0.174 177.155 177.300 0.047 0.000 1.151 26 P CA 0.840 63.964 63.100 0.039 0.000 0.787 26 P CB 0.218 31.937 31.700 0.032 0.000 0.788 27 V N 0.144 120.085 119.914 0.044 0.000 2.524 27 V HA 0.233 4.353 4.120 -0.000 0.000 0.297 27 V C -0.567 175.559 176.094 0.053 0.000 1.035 27 V CA -0.746 61.582 62.300 0.047 0.000 0.867 27 V CB 2.646 34.488 31.823 0.033 0.000 1.004 27 V HN -0.336 nan 8.190 nan 0.000 0.426 28 V N 4.185 124.143 119.914 0.074 0.000 2.604 28 V HA 0.606 4.726 4.120 -0.000 0.000 0.305 28 V C -0.022 176.106 176.094 0.057 0.000 1.043 28 V CA -0.866 61.485 62.300 0.086 0.000 0.888 28 V CB 1.897 33.818 31.823 0.164 0.000 0.995 28 V HN 0.761 nan 8.190 nan 0.000 0.429 29 N N 1.068 119.791 118.700 0.039 0.000 2.476 29 N HA 0.479 5.219 4.740 -0.000 0.000 0.287 29 N C -0.488 175.022 175.510 0.000 0.000 1.262 29 N CA -0.484 52.572 53.050 0.011 0.000 0.980 29 N CB 1.799 40.287 38.487 0.001 0.000 1.163 29 N HN 0.452 nan 8.380 nan 0.000 0.592 30 V N 0.778 120.678 119.914 -0.023 0.000 2.529 30 V HA 0.230 4.350 4.120 -0.000 0.000 0.292 30 V C 1.341 177.428 176.094 -0.012 0.000 1.028 30 V CA 1.213 63.491 62.300 -0.036 0.000 1.074 30 V CB 0.157 31.950 31.823 -0.051 0.000 0.958 30 V HN 0.992 nan 8.190 nan 0.000 0.481 31 G N 4.075 112.876 108.800 0.001 0.000 2.179 31 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 31 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 31 G C 0.099 175.023 174.900 0.040 0.000 0.977 31 G CA 0.276 45.388 45.100 0.020 0.000 0.641 31 G HN 0.653 nan 8.290 nan 0.000 0.533 32 Q N -0.061 119.771 119.800 0.053 0.000 2.214 32 Q HA 0.581 4.921 4.340 -0.000 0.000 0.251 32 Q C 0.120 176.182 176.000 0.104 0.000 0.936 32 Q CA -0.603 55.239 55.803 0.065 0.000 0.894 32 Q CB 0.776 29.547 28.738 0.055 0.000 1.252 32 Q HN 0.420 nan 8.270 nan 0.000 0.448 33 N N 0.494 119.254 118.700 0.101 0.000 2.518 33 N HA 0.287 5.027 4.740 -0.000 0.000 0.283 33 N C -1.428 174.128 175.510 0.077 0.000 1.119 33 N CA -0.413 52.709 53.050 0.121 0.000 0.983 33 N CB 0.613 39.196 38.487 0.160 0.000 1.139 33 N HN 0.265 nan 8.380 nan 0.000 0.465 34 L N 3.949 125.204 121.223 0.053 0.000 2.264 34 L HA 0.380 4.720 4.340 -0.000 0.000 0.287 34 L C -1.183 175.595 176.870 -0.153 0.000 1.039 34 L CA -0.539 54.281 54.840 -0.033 0.000 0.829 34 L CB 0.647 42.652 42.059 -0.090 0.000 1.211 34 L HN 0.254 nan 8.230 nan 0.000 0.427 35 V N 5.958 125.756 119.914 -0.192 0.000 2.406 35 V HA 0.303 4.423 4.120 -0.000 0.000 0.272 35 V C -0.052 175.862 176.094 -0.299 0.000 1.043 35 V CA -0.630 61.445 62.300 -0.374 0.000 0.915 35 V CB 1.368 32.910 31.823 -0.468 0.000 0.988 35 V HN 0.461 nan 8.190 nan 0.000 0.466 36 V N 3.528 123.238 119.914 -0.340 0.000 2.294 36 V HA 0.309 4.429 4.120 -0.000 0.000 0.272 36 V C -0.023 175.909 176.094 -0.269 0.000 1.027 36 V CA -0.583 61.566 62.300 -0.253 0.000 0.823 36 V CB 1.113 32.799 31.823 -0.229 0.000 1.030 36 V HN 0.816 nan 8.190 nan 0.000 0.457 37 D N 4.031 124.299 120.400 -0.220 0.000 2.339 37 D HA 0.299 4.939 4.640 -0.000 0.000 0.241 37 D C 0.583 176.780 176.300 -0.171 0.000 1.183 37 D CA -0.052 53.826 54.000 -0.203 0.000 0.859 37 D CB 1.649 42.356 40.800 -0.156 0.000 1.067 37 D HN 0.446 nan 8.370 nan 0.000 0.484 38 L N 2.721 123.824 121.223 -0.200 0.000 2.567 38 L HA -0.007 4.333 4.340 -0.000 0.000 0.225 38 L C 2.224 178.957 176.870 -0.229 0.000 1.119 38 L CA 0.146 54.879 54.840 -0.178 0.000 0.871 38 L CB 0.007 41.973 42.059 -0.155 0.000 1.036 38 L HN 0.354 nan 8.230 nan 0.000 0.459 39 S N -2.561 112.990 115.700 -0.247 0.000 2.603 39 S HA -0.094 4.376 4.470 -0.000 0.000 0.229 39 S C 1.604 175.968 174.600 -0.393 0.000 0.972 39 S CA 1.186 59.211 58.200 -0.292 0.000 0.935 39 S CB -0.188 62.892 63.200 -0.200 0.000 0.769 39 S HN 0.300 nan 8.310 nan 0.000 0.536 40 T N 0.375 114.762 114.554 -0.279 0.000 3.010 40 T HA 0.274 4.624 4.350 -0.000 0.000 0.257 40 T C 1.404 176.078 174.700 -0.044 0.000 1.020 40 T CA -0.050 62.012 62.100 -0.062 0.000 0.938 40 T CB 0.160 69.022 68.868 -0.010 0.000 1.049 40 T HN 0.332 nan 8.240 nan 0.000 0.522 41 Q N -0.128 119.519 119.800 -0.255 0.000 2.422 41 Q HA 0.389 4.729 4.340 -0.000 0.000 0.255 41 Q C 0.254 176.091 176.000 -0.271 0.000 0.864 41 Q CA 0.365 56.094 55.803 -0.124 0.000 0.968 41 Q CB 1.423 30.116 28.738 -0.075 0.000 1.130 41 Q HN 0.436 nan 8.270 nan 0.000 0.556 42 I N 1.500 121.740 120.570 -0.549 0.000 2.355 42 I HA 0.339 4.509 4.170 -0.000 0.000 0.288 42 I C -1.062 174.692 176.117 -0.604 0.000 0.999 42 I CA -0.548 60.383 61.300 -0.615 0.000 1.163 42 I CB 0.807 38.249 38.000 -0.929 0.000 1.316 42 I HN -0.182 nan 8.210 nan 0.000 0.454 43 F N 4.816 124.684 119.950 -0.137 0.000 2.520 43 F HA 0.614 5.141 4.527 -0.000 0.000 0.322 43 F C 0.044 175.799 175.800 -0.075 0.000 1.103 43 F CA -0.562 57.425 58.000 -0.021 0.000 0.926 43 F CB 1.680 40.696 39.000 0.027 0.000 1.154 43 F HN 0.354 nan 8.300 nan 0.000 0.453 44 c N 1.710 120.389 118.600 0.133 0.000 3.044 44 c HA 0.764 5.334 4.570 -0.000 0.000 0.315 44 c C -0.724 173.373 174.090 0.012 0.000 1.320 44 c CA -0.695 55.503 56.329 -0.218 0.000 1.582 44 c CB 2.284 44.380 42.510 -0.691 0.000 2.039 44 c HN 0.972 nan 8.230 nan 0.000 0.466 45 H N -0.169 118.755 119.070 -0.243 0.000 2.990 45 H HA 0.444 5.000 4.556 -0.000 0.000 0.336 45 H C -1.617 173.721 175.328 0.016 0.000 1.306 45 H CA -0.496 55.559 56.048 0.011 0.000 1.118 45 H CB 0.968 30.730 29.762 0.002 0.000 1.856 45 H HN 0.563 nan 8.280 nan 0.000 0.538 46 N N 0.704 119.609 118.700 0.342 0.000 2.444 46 N HA 0.006 4.746 4.740 -0.000 0.000 0.271 46 N C 0.230 175.855 175.510 0.191 0.000 1.069 46 N CA 0.075 53.287 53.050 0.270 0.000 0.965 46 N CB 0.982 39.595 38.487 0.211 0.000 1.092 46 N HN 0.541 nan 8.380 nan 0.000 0.476 47 D N 2.359 122.774 120.400 0.026 0.000 2.162 47 D HA -0.112 4.528 4.640 -0.000 0.000 0.203 47 D C -0.220 175.725 176.300 -0.592 0.000 0.967 47 D CA 1.417 55.240 54.000 -0.295 0.000 0.840 47 D CB 0.302 40.791 40.800 -0.518 0.000 0.972 47 D HN 0.599 nan 8.370 nan 0.000 0.482 48 Y N -0.175 120.159 120.300 0.058 0.000 2.658 48 Y HA 0.232 4.782 4.550 -0.000 0.000 0.362 48 Y C -1.737 174.172 175.900 0.015 0.000 1.017 48 Y CA -1.686 56.421 58.100 0.011 0.000 1.134 48 Y CB 1.561 39.990 38.460 -0.052 0.000 1.144 48 Y HN -0.072 nan 8.280 nan 0.000 0.655 49 P HA -0.112 nan 4.420 nan 0.000 0.221 49 P C 0.559 177.910 177.300 0.085 0.000 1.150 49 P CA 1.240 64.397 63.100 0.096 0.000 0.800 49 P CB 0.498 32.248 31.700 0.084 0.000 0.787 50 E N -0.603 119.653 120.200 0.093 0.000 2.338 50 E HA -0.064 4.286 4.350 -0.000 0.000 0.197 50 E C 1.158 177.798 176.600 0.068 0.000 1.007 50 E CA 1.522 57.965 56.400 0.072 0.000 0.849 50 E CB -0.632 29.108 29.700 0.068 0.000 0.774 50 E HN 0.367 nan 8.360 nan 0.000 0.506 51 T N -1.664 112.936 114.554 0.078 0.000 2.966 51 T HA 0.325 4.675 4.350 -0.000 0.000 0.254 51 T C 0.571 175.320 174.700 0.082 0.000 0.961 51 T CA -0.252 61.892 62.100 0.073 0.000 0.915 51 T CB 0.620 69.523 68.868 0.060 0.000 1.186 51 T HN -0.086 nan 8.240 nan 0.000 0.505 52 I N 1.621 122.232 120.570 0.069 0.000 2.509 52 I HA 0.446 4.616 4.170 -0.000 0.000 0.293 52 I C -0.678 175.438 176.117 -0.001 0.000 1.020 52 I CA -0.812 60.517 61.300 0.049 0.000 1.088 52 I CB 2.286 40.299 38.000 0.021 0.000 1.267 52 I HN -0.154 nan 8.210 nan 0.000 0.430 53 T N 3.953 118.455 114.554 -0.088 0.000 2.749 53 T HA 0.246 4.596 4.350 -0.000 0.000 0.287 53 T C -0.600 173.819 174.700 -0.469 0.000 0.970 53 T CA -0.386 61.570 62.100 -0.239 0.000 0.980 53 T CB 0.571 69.281 68.868 -0.263 0.000 0.924 53 T HN 0.384 nan 8.240 nan 0.000 0.456 54 D N 2.367 122.593 120.400 -0.290 0.000 2.177 54 D HA 0.302 4.942 4.640 -0.000 0.000 0.247 54 D C -0.730 175.412 176.300 -0.263 0.000 1.063 54 D CA 0.008 53.835 54.000 -0.288 0.000 0.867 54 D CB 1.006 41.713 40.800 -0.154 0.000 1.168 54 D HN 0.527 nan 8.370 nan 0.000 0.445 55 Y N 0.591 120.844 120.300 -0.079 0.000 2.326 55 Y HA 0.431 4.981 4.550 -0.000 0.000 0.331 55 Y C -0.209 175.648 175.900 -0.073 0.000 0.962 55 Y CA -0.992 57.102 58.100 -0.010 0.000 1.167 55 Y CB 1.742 40.201 38.460 -0.001 0.000 1.148 55 Y HN -0.036 nan 8.280 nan 0.000 0.463 56 V N 3.254 123.308 119.914 0.233 0.000 2.487 56 V HA 0.426 4.546 4.120 -0.000 0.000 0.298 56 V C -0.113 176.200 176.094 0.365 0.000 1.028 56 V CA -0.551 61.862 62.300 0.190 0.000 0.860 56 V CB 1.906 33.837 31.823 0.179 0.000 0.991 56 V HN 0.769 nan 8.190 nan 0.000 0.427 57 T N 4.453 119.153 114.554 0.243 0.000 2.940 57 T HA 0.622 4.972 4.350 -0.000 0.000 0.288 57 T C -0.726 174.015 174.700 0.069 0.000 1.033 57 T CA -0.346 61.816 62.100 0.103 0.000 1.033 57 T CB 1.480 70.372 68.868 0.040 0.000 1.079 57 T HN 0.535 nan 8.240 nan 0.000 0.496 58 L N 3.362 124.350 121.223 -0.391 0.000 2.321 58 L HA 0.421 4.761 4.340 -0.000 0.000 0.272 58 L C 1.329 178.121 176.870 -0.130 0.000 1.050 58 L CA 0.049 54.765 54.840 -0.208 0.000 0.893 58 L CB 0.661 42.411 42.059 -0.515 0.000 1.272 58 L HN 0.616 nan 8.230 nan 0.000 0.435 59 Q N 2.663 122.482 119.800 0.031 0.000 2.123 59 Q HA -0.032 4.308 4.340 -0.000 0.000 0.199 59 Q C 0.089 176.097 176.000 0.013 0.000 0.966 59 Q CA 0.952 56.760 55.803 0.008 0.000 0.845 59 Q CB 0.403 29.175 28.738 0.056 0.000 0.907 59 Q HN 0.723 nan 8.270 nan 0.000 0.439 60 R N -1.586 118.956 120.500 0.070 0.000 2.563 60 R HA 0.432 4.772 4.340 -0.000 0.000 0.262 60 R C -1.499 174.891 176.300 0.150 0.000 1.128 60 R CA 0.062 56.205 56.100 0.071 0.000 0.969 60 R CB 1.512 31.843 30.300 0.051 0.000 1.251 60 R HN 0.101 nan 8.270 nan 0.000 0.442 61 G N 1.449 110.353 108.800 0.174 0.000 2.470 61 G HA2 0.577 4.537 3.960 -0.000 0.000 0.320 61 G HA3 0.577 4.537 3.960 -0.000 0.000 0.320 61 G C -1.210 173.725 174.900 0.057 0.000 1.245 61 G CA -0.461 44.849 45.100 0.350 0.000 0.935 61 G HN 0.480 nan 8.290 nan 0.000 0.476 62 S N -0.347 115.398 115.700 0.075 0.000 2.526 62 S HA 0.805 5.275 4.470 -0.000 0.000 0.293 62 S C 0.019 174.486 174.600 -0.222 0.000 1.092 62 S CA -0.475 57.590 58.200 -0.225 0.000 0.980 62 S CB 1.955 65.064 63.200 -0.151 0.000 1.048 62 S HN 1.133 nan 8.310 nan 0.000 0.483 63 A N 1.949 124.453 122.820 -0.527 0.000 2.320 63 A HA 0.903 5.223 4.320 -0.000 0.000 0.334 63 A C -1.508 175.798 177.584 -0.463 0.000 1.147 63 A CA -0.446 51.418 52.037 -0.287 0.000 0.820 63 A CB 0.525 19.343 19.000 -0.304 0.000 1.218 63 A HN 0.769 nan 8.150 nan 0.000 0.482 64 Y N -0.479 119.831 120.300 0.016 0.000 2.638 64 Y HA 0.509 5.059 4.550 -0.000 0.000 0.335 64 Y C 1.248 177.165 175.900 0.029 0.000 1.155 64 Y CA 0.137 58.240 58.100 0.006 0.000 1.046 64 Y CB 1.527 39.976 38.460 -0.018 0.000 1.303 64 Y HN 1.367 nan 8.280 nan 0.000 0.460 65 G N 1.165 110.099 108.800 0.222 0.000 2.700 65 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.350 65 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.350 65 G C 1.446 176.431 174.900 0.141 0.000 1.250 65 G CA 1.237 46.428 45.100 0.152 0.000 0.978 65 G HN 1.442 nan 8.290 nan 0.000 0.551 66 G N -0.866 108.029 108.800 0.157 0.000 2.422 66 G HA2 0.064 4.024 3.960 -0.000 0.000 0.218 66 G HA3 0.064 4.024 3.960 -0.000 0.000 0.218 66 G C 1.856 176.949 174.900 0.322 0.000 1.146 66 G CA 2.261 47.489 45.100 0.213 0.000 0.769 66 G HN 1.023 nan 8.290 nan 0.000 0.547 67 V N 0.677 120.730 119.914 0.233 0.000 2.270 67 V HA -0.122 3.998 4.120 -0.000 0.000 0.245 67 V C 2.657 178.896 176.094 0.241 0.000 1.043 67 V CA 1.584 64.028 62.300 0.241 0.000 1.014 67 V CB -0.559 31.333 31.823 0.115 0.000 0.645 67 V HN 0.340 nan 8.190 nan 0.000 0.447 68 L N -0.027 121.267 121.223 0.118 0.000 2.127 68 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 68 L C 2.381 179.285 176.870 0.056 0.000 1.089 68 L CA 2.159 57.019 54.840 0.034 0.000 0.757 68 L CB -0.440 41.602 42.059 -0.029 0.000 0.899 68 L HN 0.297 nan 8.230 nan 0.000 0.434 69 S N 0.056 115.810 115.700 0.089 0.000 2.387 69 S HA 0.049 4.519 4.470 -0.000 0.000 0.221 69 S C 1.008 175.633 174.600 0.042 0.000 1.041 69 S CA 0.963 59.199 58.200 0.059 0.000 0.959 69 S CB -0.207 63.028 63.200 0.057 0.000 0.843 69 S HN 0.750 nan 8.310 nan 0.000 0.488 70 N N -0.396 118.337 118.700 0.056 0.000 2.536 70 N HA 0.282 5.022 4.740 -0.000 0.000 0.286 70 N C -1.304 173.980 175.510 -0.378 0.000 1.577 70 N CA -0.126 52.853 53.050 -0.119 0.000 0.883 70 N CB 0.346 38.758 38.487 -0.124 0.000 1.390 70 N HN 0.208 nan 8.380 nan 0.000 0.491 71 F N 0.788 120.759 119.950 0.036 0.000 2.628 71 F HA 0.430 4.957 4.527 -0.000 0.000 0.309 71 F C -0.170 175.660 175.800 0.050 0.000 1.108 71 F CA -0.794 57.235 58.000 0.048 0.000 0.971 71 F CB 2.217 41.258 39.000 0.069 0.000 1.279 71 F HN 0.028 nan 8.300 nan 0.000 0.441 72 S N 1.530 117.389 115.700 0.264 0.000 2.568 72 S HA 1.006 5.476 4.470 -0.000 0.000 0.293 72 S C -0.570 174.160 174.600 0.216 0.000 1.089 72 S CA 0.170 58.483 58.200 0.189 0.000 0.945 72 S CB 2.137 65.401 63.200 0.107 0.000 1.077 72 S HN 1.402 nan 8.310 nan 0.000 0.485 73 G N 1.070 109.990 108.800 0.200 0.000 2.364 73 G HA2 0.552 4.512 3.960 -0.000 0.000 0.286 73 G HA3 0.552 4.512 3.960 -0.000 0.000 0.286 73 G C -0.884 174.150 174.900 0.223 0.000 1.241 73 G CA 0.036 45.260 45.100 0.207 0.000 0.887 73 G HN 1.534 nan 8.290 nan 0.000 0.484 74 T N -2.635 112.052 114.554 0.222 0.000 2.906 74 T HA 0.713 5.063 4.350 -0.000 0.000 0.295 74 T C -1.049 173.771 174.700 0.199 0.000 1.061 74 T CA -0.580 61.644 62.100 0.207 0.000 1.000 74 T CB 1.888 70.812 68.868 0.094 0.000 1.103 74 T HN 1.628 nan 8.240 nan 0.000 0.486 75 V N 1.393 121.426 119.914 0.197 0.000 2.435 75 V HA 0.625 4.745 4.120 -0.000 0.000 0.290 75 V C -0.292 175.912 176.094 0.184 0.000 1.030 75 V CA -0.826 61.538 62.300 0.108 0.000 0.881 75 V CB 1.192 33.057 31.823 0.071 0.000 0.983 75 V HN 1.002 nan 8.190 nan 0.000 0.445 76 K N 5.874 126.376 120.400 0.170 0.000 2.264 76 K HA 0.348 4.668 4.320 -0.000 0.000 0.277 76 K C -1.687 174.993 176.600 0.132 0.000 1.067 76 K CA -0.532 55.838 56.287 0.139 0.000 0.900 76 K CB 0.711 33.323 32.500 0.187 0.000 1.124 76 K HN 0.759 nan 8.250 nan 0.000 0.469 77 Y N 3.438 123.784 120.300 0.077 0.000 2.328 77 Y HA 0.162 4.712 4.550 -0.000 0.000 0.333 77 Y C 0.026 175.941 175.900 0.026 0.000 0.958 77 Y CA -0.296 57.807 58.100 0.005 0.000 1.167 77 Y CB 1.498 39.982 38.460 0.039 0.000 1.151 77 Y HN 0.811 nan 8.280 nan 0.000 0.470 78 S N 4.456 119.819 115.700 -0.561 0.000 3.550 78 S HA -0.207 4.263 4.470 -0.000 0.000 0.372 78 S C 1.129 175.644 174.600 -0.141 0.000 0.966 78 S CA 1.648 59.632 58.200 -0.360 0.000 1.229 78 S CB -1.698 61.298 63.200 -0.340 0.000 0.917 78 S HN 2.274 nan 8.310 nan 0.000 0.496 79 G N -0.749 107.982 108.800 -0.115 0.000 2.189 79 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.267 79 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.267 79 G C 0.082 174.932 174.900 -0.083 0.000 0.975 79 G CA 0.599 45.649 45.100 -0.084 0.000 0.644 79 G HN 1.490 nan 8.290 nan 0.000 0.537 80 S N -0.320 115.344 115.700 -0.061 0.000 2.532 80 S HA 0.699 5.169 4.470 -0.000 0.000 0.299 80 S C 0.103 174.512 174.600 -0.317 0.000 1.105 80 S CA -0.061 58.025 58.200 -0.189 0.000 1.018 80 S CB 1.676 64.788 63.200 -0.146 0.000 1.021 80 S HN 0.471 nan 8.310 nan 0.000 0.483 81 S N 2.750 118.193 115.700 -0.428 0.000 2.562 81 S HA 0.657 5.127 4.470 -0.000 0.000 0.275 81 S C -1.325 172.883 174.600 -0.654 0.000 1.281 81 S CA -0.302 57.668 58.200 -0.384 0.000 1.045 81 S CB 0.294 63.340 63.200 -0.258 0.000 0.962 81 S HN 0.597 nan 8.310 nan 0.000 0.503 82 Y N 0.257 120.579 120.300 0.037 0.000 2.562 82 Y HA 0.424 4.974 4.550 -0.000 0.000 0.345 82 Y C -2.581 173.367 175.900 0.080 0.000 1.045 82 Y CA -2.643 55.487 58.100 0.049 0.000 1.028 82 Y CB 0.529 39.022 38.460 0.054 0.000 1.297 82 Y HN 0.422 nan 8.280 nan 0.000 0.463 83 P HA -0.070 nan 4.420 nan 0.000 0.266 83 P C -1.061 176.392 177.300 0.254 0.000 1.186 83 P CA 0.627 63.831 63.100 0.173 0.000 0.767 83 P CB 0.340 32.107 31.700 0.112 0.000 0.820 84 F N 3.667 123.657 119.950 0.067 0.000 2.671 84 F HA 0.442 4.969 4.527 -0.000 0.000 0.332 84 F C -2.628 173.190 175.800 0.030 0.000 1.189 84 F CA -2.798 55.231 58.000 0.050 0.000 0.988 84 F CB 1.299 40.333 39.000 0.056 0.000 1.258 84 F HN 0.184 nan 8.300 nan 0.000 0.471 85 P HA 0.125 nan 4.420 nan 0.000 0.266 85 P C -0.399 176.775 177.300 -0.210 0.000 1.195 85 P CA 0.076 62.778 63.100 -0.663 0.000 0.768 85 P CB 0.556 31.983 31.700 -0.455 0.000 0.838 86 T N -1.391 113.102 114.554 -0.100 0.000 2.802 86 T HA 0.262 4.612 4.350 -0.000 0.000 0.305 86 T C 0.909 175.595 174.700 -0.024 0.000 1.053 86 T CA 0.266 62.375 62.100 0.015 0.000 1.058 86 T CB 0.201 69.100 68.868 0.052 0.000 0.988 86 T HN 0.538 nan 8.240 nan 0.000 0.539 87 T N -3.190 111.364 114.554 -0.001 0.000 3.087 87 T HA 0.425 4.775 4.350 -0.000 0.000 0.283 87 T C 0.418 175.110 174.700 -0.014 0.000 0.956 87 T CA 0.106 62.201 62.100 -0.009 0.000 0.894 87 T CB -0.248 68.622 68.868 0.003 0.000 1.160 87 T HN 1.192 nan 8.240 nan 0.000 0.532 88 S N 0.207 115.890 115.700 -0.030 0.000 2.615 88 S HA 0.474 4.944 4.470 -0.000 0.000 0.268 88 S C -1.460 173.082 174.600 -0.097 0.000 1.146 88 S CA -1.018 57.153 58.200 -0.048 0.000 0.818 88 S CB 1.676 64.856 63.200 -0.033 0.000 1.111 88 S HN 0.432 nan 8.310 nan 0.000 0.465 89 E N 0.867 121.011 120.200 -0.095 0.000 2.338 89 E HA 0.376 4.726 4.350 -0.000 0.000 0.272 89 E C -0.122 176.351 176.600 -0.212 0.000 1.029 89 E CA -0.305 56.016 56.400 -0.132 0.000 0.872 89 E CB 0.868 30.521 29.700 -0.079 0.000 1.015 89 E HN 0.599 nan 8.360 nan 0.000 0.417 90 T N 4.423 118.778 114.554 -0.332 0.000 2.855 90 T HA 0.163 4.513 4.350 -0.000 0.000 0.314 90 T C -2.185 172.410 174.700 -0.174 0.000 1.077 90 T CA -1.103 60.744 62.100 -0.422 0.000 1.095 90 T CB 0.587 69.089 68.868 -0.610 0.000 0.987 90 T HN 0.493 nan 8.240 nan 0.000 0.546 91 P HA 0.278 nan 4.420 nan 0.000 0.276 91 P C -0.677 176.685 177.300 0.104 0.000 1.261 91 P CA -0.727 62.390 63.100 0.029 0.000 0.800 91 P CB 0.389 32.130 31.700 0.068 0.000 1.066 92 R N -0.317 120.236 120.500 0.088 0.000 2.643 92 R HA 0.410 4.750 4.340 -0.000 0.000 0.270 92 R C -0.993 175.449 176.300 0.237 0.000 1.061 92 R CA -0.485 55.703 56.100 0.147 0.000 1.107 92 R CB -0.140 30.180 30.300 0.033 0.000 0.999 92 R HN 0.170 nan 8.270 nan 0.000 0.460 93 V N 3.962 124.077 119.914 0.336 0.000 2.495 93 V HA 0.244 4.364 4.120 -0.000 0.000 0.298 93 V C -0.343 175.950 176.094 0.333 0.000 1.031 93 V CA -0.908 61.556 62.300 0.274 0.000 0.871 93 V CB 1.785 33.740 31.823 0.220 0.000 0.988 93 V HN 0.694 nan 8.190 nan 0.000 0.432 94 V N 6.226 126.261 119.914 0.201 0.000 2.465 94 V HA 0.551 4.671 4.120 -0.000 0.000 0.279 94 V C -1.296 174.850 176.094 0.087 0.000 1.045 94 V CA -0.024 62.412 62.300 0.227 0.000 0.938 94 V CB 1.026 32.977 31.823 0.212 0.000 0.986 94 V HN 0.712 nan 8.190 nan 0.000 0.467 95 Y N 6.255 126.604 120.300 0.082 0.000 2.356 95 Y HA 0.459 5.009 4.550 -0.000 0.000 0.334 95 Y C 0.977 176.919 175.900 0.071 0.000 0.958 95 Y CA -0.752 57.413 58.100 0.108 0.000 1.196 95 Y CB 1.307 39.885 38.460 0.195 0.000 1.137 95 Y HN 0.822 nan 8.280 nan 0.000 0.485 96 N N 1.614 120.405 118.700 0.152 0.000 2.735 96 N HA 0.358 5.098 4.740 -0.000 0.000 0.312 96 N C -0.852 174.721 175.510 0.106 0.000 1.843 96 N CA -0.315 52.799 53.050 0.107 0.000 0.945 96 N CB 1.173 39.696 38.487 0.061 0.000 1.299 96 N HN 0.331 nan 8.380 nan 0.000 0.489 97 S N 0.022 115.814 115.700 0.153 0.000 2.558 97 S HA 0.258 4.728 4.470 -0.000 0.000 0.277 97 S C -0.018 174.672 174.600 0.150 0.000 1.143 97 S CA -0.635 57.637 58.200 0.121 0.000 0.865 97 S CB 1.878 65.132 63.200 0.091 0.000 1.102 97 S HN 0.389 nan 8.310 nan 0.000 0.454 98 R N 0.858 121.394 120.500 0.059 0.000 2.246 98 R HA 0.133 4.473 4.340 -0.000 0.000 0.199 98 R C 0.104 176.327 176.300 -0.128 0.000 0.984 98 R CA 0.564 56.633 56.100 -0.051 0.000 1.015 98 R CB -0.013 30.227 30.300 -0.100 0.000 0.930 98 R HN 0.588 nan 8.270 nan 0.000 0.475 99 T N 1.645 116.187 114.554 -0.020 0.000 2.814 99 T HA 0.019 4.369 4.350 -0.000 0.000 0.297 99 T C -0.429 174.314 174.700 0.071 0.000 0.956 99 T CA -0.150 61.937 62.100 -0.021 0.000 1.123 99 T CB 0.788 69.651 68.868 -0.008 0.000 0.902 99 T HN 0.052 nan 8.240 nan 0.000 0.528 100 D N 3.613 124.047 120.400 0.057 0.000 2.533 100 D HA 0.028 4.668 4.640 -0.000 0.000 0.236 100 D C 0.256 176.692 176.300 0.227 0.000 1.137 100 D CA 0.846 54.957 54.000 0.185 0.000 0.867 100 D CB 0.595 41.461 40.800 0.110 0.000 1.170 100 D HN 0.366 nan 8.370 nan 0.000 0.474 101 K N 3.441 124.061 120.400 0.367 0.000 2.426 101 K HA 0.401 4.721 4.320 -0.000 0.000 0.251 101 K C -2.985 173.904 176.600 0.482 0.000 0.941 101 K CA -2.032 54.479 56.287 0.373 0.000 0.808 101 K CB 2.121 34.753 32.500 0.219 0.000 1.265 101 K HN -0.050 nan 8.250 nan 0.000 0.432 102 P HA -0.106 nan 4.420 nan 0.000 0.261 102 P C -0.881 176.547 177.300 0.215 0.000 1.173 102 P CA 0.170 63.350 63.100 0.134 0.000 0.760 102 P CB 0.156 31.893 31.700 0.062 0.000 0.783 103 W N 7.774 129.016 121.300 -0.096 0.000 2.481 103 W HA 0.206 4.866 4.660 -0.000 0.000 0.320 103 W C -2.339 174.116 176.519 -0.108 0.000 1.209 103 W CA -2.628 54.709 57.345 -0.013 0.000 1.400 103 W CB 0.988 30.327 29.460 -0.201 0.000 1.361 103 W HN 0.339 nan 8.180 nan 0.000 0.456 104 P HA 0.102 nan 4.420 nan 0.000 0.219 104 P C -0.665 176.308 177.300 -0.545 0.000 1.832 104 P CA 0.154 63.002 63.100 -0.420 0.000 1.014 104 P CB 0.499 31.957 31.700 -0.402 0.000 1.939 105 V N 1.346 120.908 119.914 -0.587 0.000 2.581 105 V HA 0.847 4.967 4.120 -0.000 0.000 0.303 105 V C 0.122 176.032 176.094 -0.307 0.000 1.041 105 V CA -0.762 61.261 62.300 -0.461 0.000 0.907 105 V CB 1.863 33.221 31.823 -0.775 0.000 0.994 105 V HN 0.460 nan 8.190 nan 0.000 0.442 106 A N 4.612 127.310 122.820 -0.203 0.000 2.540 106 A HA 0.799 5.119 4.320 -0.000 0.000 0.297 106 A C -1.839 175.610 177.584 -0.224 0.000 1.056 106 A CA -0.477 51.424 52.037 -0.226 0.000 0.700 106 A CB 1.357 20.236 19.000 -0.202 0.000 1.280 106 A HN 0.543 nan 8.150 nan 0.000 0.398 107 L N 1.865 122.871 121.223 -0.361 0.000 2.295 107 L HA 0.463 4.803 4.340 -0.000 0.000 0.285 107 L C -0.991 175.650 176.870 -0.381 0.000 1.035 107 L CA -0.387 54.242 54.840 -0.351 0.000 0.806 107 L CB 0.293 42.063 42.059 -0.480 0.000 1.214 107 L HN 0.650 nan 8.230 nan 0.000 0.426 108 Y N 4.324 124.558 120.300 -0.110 0.000 2.721 108 Y HA 0.503 5.053 4.550 -0.000 0.000 0.328 108 Y C -0.230 175.672 175.900 0.003 0.000 1.003 108 Y CA -0.396 57.675 58.100 -0.047 0.000 1.275 108 Y CB 0.733 39.176 38.460 -0.030 0.000 1.097 108 Y HN 0.341 nan 8.280 nan 0.000 0.514 109 L N 3.585 124.846 121.223 0.063 0.000 2.287 109 L HA 0.625 4.965 4.340 -0.000 0.000 0.287 109 L C -0.244 176.802 176.870 0.294 0.000 1.022 109 L CA -0.615 54.302 54.840 0.128 0.000 0.814 109 L CB 1.552 43.536 42.059 -0.124 0.000 1.217 109 L HN 0.407 nan 8.230 nan 0.000 0.420 110 T N 1.713 116.479 114.554 0.354 0.000 2.786 110 T HA 0.451 4.801 4.350 -0.000 0.000 0.283 110 T C -2.646 172.191 174.700 0.229 0.000 0.992 110 T CA -1.864 60.398 62.100 0.271 0.000 0.954 110 T CB 1.459 70.414 68.868 0.146 0.000 0.934 110 T HN 0.266 nan 8.240 nan 0.000 0.440 111 P HA 0.239 nan 4.420 nan 0.000 0.275 111 P C -0.022 177.169 177.300 -0.183 0.000 1.228 111 P CA -0.510 62.330 63.100 -0.433 0.000 0.786 111 P CB 0.750 32.113 31.700 -0.561 0.000 0.927 112 V N 0.116 119.918 119.914 -0.187 0.000 2.509 112 V HA 0.224 4.344 4.120 -0.000 0.000 0.284 112 V C 1.689 177.724 176.094 -0.098 0.000 1.047 112 V CA 0.202 62.445 62.300 -0.096 0.000 0.952 112 V CB 0.409 32.190 31.823 -0.071 0.000 0.988 112 V HN 0.684 nan 8.190 nan 0.000 0.469 113 S N 2.657 118.321 115.700 -0.060 0.000 2.428 113 S HA -0.241 4.229 4.470 -0.000 0.000 0.240 113 S C 1.690 176.259 174.600 -0.050 0.000 1.036 113 S CA 1.860 60.028 58.200 -0.053 0.000 1.009 113 S CB -1.050 62.132 63.200 -0.031 0.000 0.803 113 S HN 1.770 nan 8.310 nan 0.000 0.486 114 S N 1.033 116.706 115.700 -0.044 0.000 2.603 114 S HA 0.583 5.053 4.470 -0.000 0.000 0.220 114 S C 0.606 175.176 174.600 -0.050 0.000 0.967 114 S CA -0.141 58.039 58.200 -0.033 0.000 0.920 114 S CB -0.495 62.696 63.200 -0.016 0.000 0.773 114 S HN 0.846 nan 8.310 nan 0.000 0.529 115 A N -0.102 122.664 122.820 -0.089 0.000 2.264 115 A HA 0.780 5.100 4.320 -0.000 0.000 0.304 115 A C 1.050 178.583 177.584 -0.086 0.000 1.100 115 A CA -0.232 51.734 52.037 -0.118 0.000 0.839 115 A CB 0.598 19.451 19.000 -0.244 0.000 1.121 115 A HN 1.090 nan 8.150 nan 0.000 0.496 116 G N -1.369 107.393 108.800 -0.063 0.000 4.080 116 G HA2 0.283 4.243 3.960 -0.000 0.000 0.219 116 G HA3 0.283 4.243 3.960 -0.000 0.000 0.219 116 G C 0.583 175.477 174.900 -0.010 0.000 0.843 116 G CA 0.733 45.812 45.100 -0.036 0.000 0.856 116 G HN 1.417 nan 8.290 nan 0.000 0.616 117 G N 0.174 108.974 108.800 0.000 0.000 2.992 117 G HA2 0.427 4.387 3.960 -0.000 0.000 0.201 117 G HA3 0.427 4.387 3.960 -0.000 0.000 0.201 117 G C -0.102 174.817 174.900 0.031 0.000 2.057 117 G CA 0.491 45.601 45.100 0.018 0.000 0.800 117 G HN 0.614 nan 8.290 nan 0.000 0.700 118 V N 2.181 122.120 119.914 0.042 0.000 2.258 118 V HA 0.441 4.561 4.120 -0.000 0.000 0.258 118 V C 1.468 177.610 176.094 0.081 0.000 1.121 118 V CA 0.031 62.369 62.300 0.062 0.000 0.942 118 V CB 0.101 31.960 31.823 0.061 0.000 1.170 118 V HN 0.724 nan 8.190 nan 0.000 0.487 119 A N 5.305 128.182 122.820 0.094 0.000 1.873 119 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 119 A C 0.933 178.656 177.584 0.231 0.000 1.193 119 A CA 1.573 53.697 52.037 0.146 0.000 0.629 119 A CB -0.138 18.948 19.000 0.142 0.000 0.826 119 A HN 0.595 nan 8.150 nan 0.000 0.447 120 I N -0.930 119.775 120.570 0.224 0.000 2.406 120 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 120 I C -0.215 175.976 176.117 0.124 0.000 0.999 120 I CA -0.524 60.879 61.300 0.172 0.000 1.124 120 I CB 1.955 40.044 38.000 0.148 0.000 1.289 120 I HN 0.061 nan 8.210 nan 0.000 0.441 121 K N 5.636 126.103 120.400 0.113 0.000 2.316 121 K HA 0.521 4.841 4.320 -0.000 0.000 0.289 121 K C -0.001 176.661 176.600 0.103 0.000 1.070 121 K CA -0.266 56.080 56.287 0.098 0.000 0.928 121 K CB 0.774 33.330 32.500 0.092 0.000 1.039 121 K HN 0.676 nan 8.250 nan 0.000 0.480 122 A N 3.421 126.295 122.820 0.090 0.000 2.598 122 A HA 0.297 4.617 4.320 -0.000 0.000 0.239 122 A C 1.331 178.982 177.584 0.112 0.000 1.032 122 A CA 1.085 53.179 52.037 0.094 0.000 0.760 122 A CB -0.721 18.323 19.000 0.073 0.000 0.946 122 A HN 1.142 nan 8.150 nan 0.000 0.512 123 G N 1.251 110.140 108.800 0.149 0.000 2.217 123 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.246 123 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.246 123 G C 0.578 175.646 174.900 0.280 0.000 0.990 123 G CA 0.831 46.043 45.100 0.186 0.000 0.627 123 G HN 2.273 nan 8.290 nan 0.000 0.522 124 S N 0.632 116.475 115.700 0.238 0.000 2.584 124 S HA 0.670 5.140 4.470 -0.000 0.000 0.273 124 S C 0.405 175.090 174.600 0.142 0.000 1.311 124 S CA -0.544 57.786 58.200 0.216 0.000 1.034 124 S CB 2.080 65.359 63.200 0.131 0.000 0.939 124 S HN 1.323 nan 8.310 nan 0.000 0.513 125 L N 3.419 124.618 121.223 -0.040 0.000 2.700 125 L HA 0.100 4.440 4.340 -0.000 0.000 0.276 125 L C 0.795 177.571 176.870 -0.158 0.000 1.200 125 L CA 0.405 54.960 54.840 -0.475 0.000 0.951 125 L CB -0.758 41.069 42.059 -0.386 0.000 1.226 125 L HN 0.899 nan 8.230 nan 0.000 0.489 126 I N 3.803 124.292 120.570 -0.135 0.000 2.296 126 I HA 0.110 4.280 4.170 -0.000 0.000 0.242 126 I C 0.894 177.095 176.117 0.139 0.000 1.087 126 I CA 0.943 62.251 61.300 0.012 0.000 1.393 126 I CB 0.027 38.015 38.000 -0.021 0.000 1.093 126 I HN 0.784 nan 8.210 nan 0.000 0.421 127 A N -0.344 122.537 122.820 0.102 0.000 2.612 127 A HA 0.661 4.981 4.320 -0.000 0.000 0.293 127 A C -1.455 176.258 177.584 0.215 0.000 1.075 127 A CA -0.358 51.842 52.037 0.273 0.000 0.680 127 A CB 1.581 20.749 19.000 0.281 0.000 1.279 127 A HN -0.154 nan 8.150 nan 0.000 0.411 128 V N 1.766 121.887 119.914 0.346 0.000 2.407 128 V HA 0.467 4.587 4.120 -0.000 0.000 0.291 128 V C -0.683 175.601 176.094 0.317 0.000 1.018 128 V CA -0.187 62.275 62.300 0.270 0.000 0.842 128 V CB 1.124 33.103 31.823 0.260 0.000 0.996 128 V HN 0.676 nan 8.190 nan 0.000 0.426 129 L N 6.077 127.509 121.223 0.347 0.000 2.305 129 L HA 0.599 4.939 4.340 -0.000 0.000 0.284 129 L C -0.515 176.633 176.870 0.463 0.000 1.013 129 L CA -0.382 54.712 54.840 0.424 0.000 0.819 129 L CB 1.898 44.265 42.059 0.514 0.000 1.227 129 L HN 0.473 nan 8.230 nan 0.000 0.417 130 I N 4.802 125.591 120.570 0.365 0.000 2.307 130 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 130 I C -0.245 176.081 176.117 0.348 0.000 1.021 130 I CA -0.435 61.036 61.300 0.286 0.000 1.224 130 I CB 1.784 39.887 38.000 0.172 0.000 1.376 130 I HN 0.472 nan 8.210 nan 0.000 0.470 131 L N 7.991 129.408 121.223 0.324 0.000 2.265 131 L HA 0.458 4.798 4.340 -0.000 0.000 0.288 131 L C -0.107 176.896 176.870 0.223 0.000 1.058 131 L CA -0.335 54.615 54.840 0.184 0.000 0.809 131 L CB 0.529 42.410 42.059 -0.296 0.000 1.179 131 L HN 0.613 nan 8.230 nan 0.000 0.429 132 R N 5.175 125.791 120.500 0.193 0.000 2.393 132 R HA 0.340 4.680 4.340 -0.000 0.000 0.315 132 R C -1.166 175.184 176.300 0.084 0.000 0.952 132 R CA -0.577 55.619 56.100 0.161 0.000 0.842 132 R CB 1.265 31.631 30.300 0.110 0.000 1.163 132 R HN 0.687 nan 8.270 nan 0.000 0.450 133 Q N 3.622 123.464 119.800 0.070 0.000 2.322 133 Q HA 0.305 4.645 4.340 -0.000 0.000 0.265 133 Q C -1.036 174.933 176.000 -0.053 0.000 0.985 133 Q CA -0.346 55.393 55.803 -0.106 0.000 0.849 133 Q CB 1.941 30.533 28.738 -0.244 0.000 1.274 133 Q HN 0.900 nan 8.270 nan 0.000 0.449 134 T N 0.856 115.385 114.554 -0.042 0.000 2.678 134 T HA 0.733 5.083 4.350 -0.000 0.000 0.260 134 T C -0.398 174.318 174.700 0.028 0.000 0.932 134 T CA -0.641 61.461 62.100 0.004 0.000 1.043 134 T CB 1.181 70.092 68.868 0.072 0.000 1.413 134 T HN 0.767 nan 8.240 nan 0.000 0.568 135 N N -1.295 117.467 118.700 0.105 0.000 3.179 135 N HA 0.210 4.950 4.740 -0.000 0.000 0.250 135 N C -1.069 174.511 175.510 0.116 0.000 1.507 135 N CA -0.841 52.191 53.050 -0.030 0.000 0.883 135 N CB 0.130 38.617 38.487 0.000 0.000 1.435 135 N HN 0.829 nan 8.380 nan 0.000 0.532 136 N N -1.888 116.816 118.700 0.006 0.000 2.295 136 N HA 0.085 4.825 4.740 -0.000 0.000 0.221 136 N C -0.381 175.227 175.510 0.163 0.000 1.129 136 N CA -0.475 52.672 53.050 0.162 0.000 0.836 136 N CB 0.127 38.697 38.487 0.139 0.000 1.040 136 N HN 0.438 nan 8.380 nan 0.000 0.494 137 Y N 2.165 122.481 120.300 0.026 0.000 2.662 137 Y HA 0.226 4.776 4.550 -0.000 0.000 0.205 137 Y C 0.837 176.754 175.900 0.028 0.000 0.979 137 Y CA 0.312 58.430 58.100 0.030 0.000 1.320 137 Y CB -0.189 38.294 38.460 0.039 0.000 1.075 137 Y HN 0.168 nan 8.280 nan 0.000 0.472 138 N N -0.862 117.907 118.700 0.114 0.000 2.645 138 N HA 0.176 4.916 4.740 -0.000 0.000 0.308 138 N C -0.070 175.456 175.510 0.027 0.000 1.335 138 N CA 0.084 53.133 53.050 -0.001 0.000 0.909 138 N CB 0.622 39.153 38.487 0.072 0.000 1.109 138 N HN 0.217 nan 8.380 nan 0.000 0.555 139 S N -1.712 113.986 115.700 -0.004 0.000 2.685 139 S HA 0.125 4.595 4.470 -0.000 0.000 0.240 139 S C -0.918 173.616 174.600 -0.110 0.000 0.967 139 S CA -0.792 57.385 58.200 -0.038 0.000 1.009 139 S CB -1.309 61.870 63.200 -0.037 0.000 0.776 139 S HN 0.533 nan 8.310 nan 0.000 0.467 140 D N 1.625 121.932 120.400 -0.155 0.000 2.382 140 D HA 0.420 5.060 4.640 -0.000 0.000 0.240 140 D C -0.270 175.702 176.300 -0.548 0.000 1.146 140 D CA 0.064 53.764 54.000 -0.500 0.000 0.897 140 D CB 0.252 40.634 40.800 -0.696 0.000 1.197 140 D HN 0.165 nan 8.370 nan 0.000 0.432 141 D N 0.462 120.323 120.400 -0.898 0.000 2.445 141 D HA 0.169 4.809 4.640 -0.000 0.000 0.236 141 D C -1.724 174.389 176.300 -0.312 0.000 1.315 141 D CA -0.405 53.334 54.000 -0.435 0.000 0.924 141 D CB -0.275 40.399 40.800 -0.211 0.000 1.447 141 D HN 0.280 nan 8.370 nan 0.000 0.532 142 F N 1.003 121.010 119.950 0.095 0.000 2.480 142 F HA 0.481 5.008 4.527 -0.000 0.000 0.329 142 F C 0.768 176.660 175.800 0.153 0.000 1.091 142 F CA -0.927 57.126 58.000 0.089 0.000 0.972 142 F CB 1.894 40.979 39.000 0.143 0.000 1.150 142 F HN -0.133 nan 8.300 nan 0.000 0.467 143 Q N 2.708 122.645 119.800 0.229 0.000 2.322 143 Q HA 0.409 4.749 4.340 -0.000 0.000 0.265 143 Q C -1.565 174.392 176.000 -0.071 0.000 0.985 143 Q CA -0.699 55.195 55.803 0.151 0.000 0.849 143 Q CB 1.930 30.708 28.738 0.067 0.000 1.274 143 Q HN 0.435 nan 8.270 nan 0.000 0.449 144 F N 1.844 121.735 119.950 -0.099 0.000 2.308 144 F HA 0.298 4.825 4.527 -0.000 0.000 0.370 144 F C -0.212 175.266 175.800 -0.536 0.000 1.100 144 F CA -0.940 56.854 58.000 -0.343 0.000 1.108 144 F CB 0.888 39.742 39.000 -0.242 0.000 1.293 144 F HN 0.186 nan 8.300 nan 0.000 0.478 145 V N 3.045 122.682 119.914 -0.461 0.000 2.406 145 V HA 0.154 4.274 4.120 -0.000 0.000 0.272 145 V C -0.829 174.916 176.094 -0.582 0.000 1.043 145 V CA -0.851 61.239 62.300 -0.349 0.000 0.915 145 V CB 0.355 32.066 31.823 -0.186 0.000 0.988 145 V HN 0.619 nan 8.190 nan 0.000 0.466 146 W N 4.370 125.694 121.300 0.040 0.000 2.278 146 W HA 0.491 5.151 4.660 -0.000 0.000 0.317 146 W C 0.207 176.750 176.519 0.041 0.000 1.030 146 W CA -0.680 56.687 57.345 0.037 0.000 1.334 146 W CB 0.515 30.014 29.460 0.064 0.000 1.215 146 W HN 0.418 nan 8.180 nan 0.000 0.405 147 N N 4.593 123.394 118.700 0.168 0.000 2.420 147 N HA 0.283 5.023 4.740 -0.000 0.000 0.249 147 N C -0.495 175.026 175.510 0.019 0.000 1.033 147 N CA -0.297 52.783 53.050 0.050 0.000 0.944 147 N CB 1.449 39.987 38.487 0.085 0.000 1.113 147 N HN 0.236 nan 8.380 nan 0.000 0.502 148 I N 2.861 123.375 120.570 -0.093 0.000 2.353 148 I HA 0.307 4.477 4.170 -0.000 0.000 0.293 148 I C -0.457 175.503 176.117 -0.261 0.000 0.992 148 I CA -0.437 60.824 61.300 -0.064 0.000 1.268 148 I CB 0.095 38.100 38.000 0.008 0.000 1.387 148 I HN 0.290 nan 8.210 nan 0.000 0.478 149 Y N 3.112 123.371 120.300 -0.068 0.000 2.425 149 Y HA 0.578 5.128 4.550 -0.000 0.000 0.344 149 Y C 0.530 176.469 175.900 0.066 0.000 0.969 149 Y CA -0.908 57.192 58.100 0.000 0.000 1.052 149 Y CB 1.961 40.434 38.460 0.021 0.000 1.215 149 Y HN 0.664 nan 8.280 nan 0.000 0.451 150 A N 2.178 125.130 122.820 0.219 0.000 2.477 150 A HA 0.141 4.461 4.320 -0.000 0.000 0.246 150 A C 0.737 178.444 177.584 0.206 0.000 1.078 150 A CA -0.220 51.915 52.037 0.163 0.000 0.770 150 A CB 0.208 19.276 19.000 0.112 0.000 1.011 150 A HN 0.908 nan 8.150 nan 0.000 0.494 151 N N 0.769 119.566 118.700 0.162 0.000 2.333 151 N HA -0.026 4.714 4.740 -0.000 0.000 0.178 151 N C -0.209 175.357 175.510 0.094 0.000 1.018 151 N CA 1.025 54.158 53.050 0.138 0.000 0.882 151 N CB -0.015 38.537 38.487 0.109 0.000 0.984 151 N HN 0.877 nan 8.380 nan 0.000 0.434 152 N N -0.055 118.695 118.700 0.084 0.000 2.242 152 N HA 0.134 4.874 4.740 -0.000 0.000 0.292 152 N C -1.373 174.180 175.510 0.071 0.000 1.125 152 N CA -0.551 52.539 53.050 0.067 0.000 0.783 152 N CB 1.072 39.590 38.487 0.052 0.000 1.558 152 N HN -0.259 nan 8.380 nan 0.000 0.472 153 D N 0.238 120.679 120.400 0.069 0.000 2.601 153 D HA 0.036 4.676 4.640 -0.000 0.000 0.229 153 D C -0.117 176.229 176.300 0.077 0.000 1.140 153 D CA 0.460 54.505 54.000 0.075 0.000 0.862 153 D CB 0.775 41.614 40.800 0.065 0.000 1.192 153 D HN 0.260 nan 8.370 nan 0.000 0.480 154 V N 2.689 122.661 119.914 0.098 0.000 2.459 154 V HA 0.314 4.434 4.120 -0.000 0.000 0.295 154 V C 0.431 176.595 176.094 0.116 0.000 1.029 154 V CA -0.812 61.553 62.300 0.110 0.000 0.874 154 V CB 1.980 33.892 31.823 0.150 0.000 0.985 154 V HN 0.213 nan 8.190 nan 0.000 0.438 155 V N 5.076 125.044 119.914 0.090 0.000 2.547 155 V HA 0.489 4.609 4.120 -0.000 0.000 0.299 155 V C -0.191 175.941 176.094 0.064 0.000 1.040 155 V CA -0.573 61.769 62.300 0.070 0.000 0.913 155 V CB 2.161 34.013 31.823 0.049 0.000 0.992 155 V HN 0.623 nan 8.190 nan 0.000 0.449 156 V N 6.337 126.272 119.914 0.035 0.000 2.370 156 V HA 0.378 4.498 4.120 -0.000 0.000 0.283 156 V C -2.418 173.673 176.094 -0.005 0.000 1.023 156 V CA -2.009 60.294 62.300 0.004 0.000 0.857 156 V CB 1.750 33.540 31.823 -0.056 0.000 0.985 156 V HN 0.772 nan 8.190 nan 0.000 0.443 157 P HA 0.159 nan 4.420 nan 0.000 0.281 157 P C 0.086 177.371 177.300 -0.025 0.000 1.286 157 P CA 0.014 63.108 63.100 -0.010 0.000 0.772 157 P CB 0.508 32.204 31.700 -0.008 0.000 0.862 158 T N 2.498 117.040 114.554 -0.020 0.000 2.928 158 T HA 0.390 4.740 4.350 -0.000 0.000 0.305 158 T C 0.722 175.395 174.700 -0.045 0.000 1.035 158 T CA 0.017 62.101 62.100 -0.026 0.000 1.145 158 T CB -0.190 68.674 68.868 -0.005 0.000 0.963 158 T HN 0.418 nan 8.240 nan 0.000 0.545 159 G N 2.648 111.409 108.800 -0.065 0.000 2.531 159 G HA2 0.636 4.596 3.960 -0.000 0.000 0.313 159 G HA3 0.636 4.596 3.960 -0.000 0.000 0.313 159 G C 0.507 175.325 174.900 -0.137 0.000 1.238 159 G CA -0.491 44.544 45.100 -0.109 0.000 0.994 159 G HN 1.059 nan 8.290 nan 0.000 0.493 160 G N -1.810 106.840 108.800 -0.250 0.000 2.647 160 G HA2 0.367 4.327 3.960 -0.000 0.000 0.271 160 G HA3 0.367 4.327 3.960 -0.000 0.000 0.271 160 G C -0.031 174.818 174.900 -0.085 0.000 1.300 160 G CA 0.102 45.009 45.100 -0.320 0.000 0.997 160 G HN 0.790 nan 8.290 nan 0.000 0.533 161 c N -1.136 117.497 118.600 0.054 0.000 2.407 161 c HA 0.519 5.089 4.570 -0.000 0.000 0.366 161 c C 0.096 174.075 174.090 -0.185 0.000 1.213 161 c CA -0.831 55.455 56.329 -0.073 0.000 2.011 161 c CB 1.645 44.167 42.510 0.020 0.000 2.306 161 c HN 0.693 nan 8.230 nan 0.000 0.527 162 D N 1.133 121.324 120.400 -0.349 0.000 2.274 162 D HA 0.349 4.989 4.640 -0.000 0.000 0.239 162 D C -0.486 175.712 176.300 -0.170 0.000 1.104 162 D CA 0.072 53.905 54.000 -0.278 0.000 0.840 162 D CB 1.466 42.059 40.800 -0.345 0.000 1.100 162 D HN 0.467 nan 8.370 nan 0.000 0.477 163 V N 1.959 121.738 119.914 -0.224 0.000 2.184 163 V HA 0.207 4.327 4.120 -0.000 0.000 0.262 163 V C 0.610 176.597 176.094 -0.178 0.000 1.209 163 V CA -0.951 61.147 62.300 -0.338 0.000 1.070 163 V CB 0.350 31.798 31.823 -0.626 0.000 1.244 163 V HN 0.391 nan 8.190 nan 0.000 0.477 164 S N 3.177 118.833 115.700 -0.073 0.000 2.519 164 S HA 0.502 4.972 4.470 -0.000 0.000 0.310 164 S C 1.313 175.889 174.600 -0.041 0.000 1.201 164 S CA 0.301 58.481 58.200 -0.033 0.000 1.179 164 S CB 0.380 63.583 63.200 0.006 0.000 1.104 164 S HN 1.078 nan 8.310 nan 0.000 0.527 165 A N 6.884 129.681 122.820 -0.039 0.000 1.861 165 A HA 0.068 4.388 4.320 -0.000 0.000 0.214 165 A C 1.950 179.519 177.584 -0.025 0.000 1.322 165 A CA 1.046 53.065 52.037 -0.029 0.000 0.601 165 A CB -0.654 18.330 19.000 -0.026 0.000 0.966 165 A HN 0.938 nan 8.150 nan 0.000 0.471 166 R N 0.178 120.664 120.500 -0.022 0.000 2.527 166 R HA -0.294 4.046 4.340 -0.000 0.000 0.132 166 R C -0.272 176.018 176.300 -0.017 0.000 0.631 166 R CA 2.440 58.529 56.100 -0.019 0.000 0.194 166 R CB -2.067 28.222 30.300 -0.018 0.000 0.586 166 R HN 0.871 nan 8.270 nan 0.000 0.227 167 D N -2.498 117.891 120.400 -0.018 0.000 2.742 167 D HA 0.276 4.916 4.640 -0.000 0.000 0.262 167 D C -0.495 175.793 176.300 -0.019 0.000 1.240 167 D CA -0.320 53.671 54.000 -0.016 0.000 0.752 167 D CB 1.052 41.845 40.800 -0.012 0.000 1.290 167 D HN 0.031 nan 8.370 nan 0.000 0.420 168 V N -0.242 119.659 119.914 -0.021 0.000 3.932 168 V HA -0.119 4.001 4.120 -0.000 0.000 0.535 168 V C -0.463 175.621 176.094 -0.016 0.000 0.690 168 V CA 1.539 63.829 62.300 -0.017 0.000 2.073 168 V CB -0.555 31.263 31.823 -0.008 0.000 2.455 168 V HN 0.913 nan 8.190 nan 0.000 0.518 169 T N 5.746 120.289 114.554 -0.018 0.000 2.881 169 T HA 0.556 4.906 4.350 -0.000 0.000 0.290 169 T C -0.380 174.315 174.700 -0.009 0.000 1.000 169 T CA -0.588 61.501 62.100 -0.019 0.000 0.978 169 T CB 1.799 70.646 68.868 -0.035 0.000 0.997 169 T HN 0.627 nan 8.240 nan 0.000 0.443 170 V N 3.330 123.245 119.914 0.002 0.000 2.530 170 V HA 0.386 4.506 4.120 -0.000 0.000 0.282 170 V C 0.677 176.779 176.094 0.014 0.000 1.048 170 V CA -0.428 61.883 62.300 0.019 0.000 0.997 170 V CB 0.972 32.813 31.823 0.030 0.000 0.987 170 V HN 0.927 nan 8.190 nan 0.000 0.477 171 T N 6.261 120.831 114.554 0.026 0.000 2.829 171 T HA 0.645 4.995 4.350 -0.000 0.000 0.282 171 T C -0.141 174.622 174.700 0.105 0.000 0.990 171 T CA -0.399 61.693 62.100 -0.013 0.000 1.028 171 T CB 1.062 69.879 68.868 -0.085 0.000 0.951 171 T HN 0.433 nan 8.240 nan 0.000 0.460 172 L N 4.365 125.643 121.223 0.092 0.000 2.453 172 L HA 0.383 4.723 4.340 -0.000 0.000 0.261 172 L C -1.529 175.588 176.870 0.411 0.000 1.179 172 L CA -1.616 53.355 54.840 0.218 0.000 0.813 172 L CB -0.326 41.837 42.059 0.174 0.000 1.110 172 L HN 0.335 nan 8.230 nan 0.000 0.466 173 P HA 0.022 nan 4.420 nan 0.000 0.235 173 P C 0.284 177.733 177.300 0.248 0.000 1.177 173 P CA 0.513 63.786 63.100 0.288 0.000 0.785 173 P CB 0.207 31.997 31.700 0.150 0.000 0.885 174 D N -1.608 118.920 120.400 0.214 0.000 2.310 174 D HA -0.136 4.504 4.640 -0.000 0.000 0.212 174 D C 0.227 176.676 176.300 0.248 0.000 0.965 174 D CA 0.757 54.844 54.000 0.144 0.000 0.879 174 D CB -0.554 40.313 40.800 0.112 0.000 0.921 174 D HN 0.081 nan 8.370 nan 0.000 0.510 175 Y N -1.709 118.609 120.300 0.031 0.000 4.943 175 Y HA -0.192 4.358 4.550 -0.000 0.000 0.258 175 Y C -1.135 174.812 175.900 0.079 0.000 0.930 175 Y CA 0.361 58.447 58.100 -0.023 0.000 1.902 175 Y CB -2.281 36.090 38.460 -0.149 0.000 1.386 175 Y HN 0.273 nan 8.280 nan 0.000 0.558 176 P HA 0.255 nan 4.420 nan 0.000 0.229 176 P C 1.360 178.737 177.300 0.129 0.000 1.160 176 P CA 1.176 64.359 63.100 0.138 0.000 0.855 176 P CB 0.103 31.867 31.700 0.106 0.000 0.898 177 G N 0.480 109.372 108.800 0.153 0.000 3.483 177 G HA2 0.058 4.018 3.960 -0.000 0.000 0.255 177 G HA3 0.058 4.018 3.960 -0.000 0.000 0.255 177 G C -0.224 174.703 174.900 0.045 0.000 1.284 177 G CA 0.336 45.507 45.100 0.119 0.000 0.913 177 G HN 0.300 nan 8.290 nan 0.000 0.633 178 S N -0.816 114.891 115.700 0.012 0.000 2.828 178 S HA 0.188 4.658 4.470 -0.000 0.000 0.149 178 S C -0.306 174.281 174.600 -0.021 0.000 0.924 178 S CA -0.423 57.769 58.200 -0.013 0.000 1.044 178 S CB 0.243 63.446 63.200 0.005 0.000 1.595 178 S HN 1.098 nan 8.310 nan 0.000 0.454 179 V N 2.522 122.407 119.914 -0.049 0.000 2.381 179 V HA 0.379 4.499 4.120 -0.000 0.000 0.257 179 V C -2.131 173.940 176.094 -0.039 0.000 1.057 179 V CA -2.032 60.243 62.300 -0.041 0.000 1.013 179 V CB -0.526 31.261 31.823 -0.060 0.000 1.069 179 V HN 0.431 nan 8.190 nan 0.000 0.484 180 P HA 0.126 nan 4.420 nan 0.000 0.262 180 P C -0.418 176.863 177.300 -0.031 0.000 1.182 180 P CA 0.287 63.373 63.100 -0.023 0.000 0.761 180 P CB 0.665 32.356 31.700 -0.015 0.000 0.795 181 I N 6.150 126.698 120.570 -0.037 0.000 2.331 181 I HA 0.233 4.403 4.170 -0.000 0.000 0.292 181 I C -1.880 174.214 176.117 -0.039 0.000 0.998 181 I CA -2.545 58.730 61.300 -0.043 0.000 1.267 181 I CB 0.627 38.594 38.000 -0.055 0.000 1.386 181 I HN 0.123 nan 8.210 nan 0.000 0.476 182 P HA 0.132 nan 4.420 nan 0.000 0.254 182 P C -1.003 176.278 177.300 -0.032 0.000 1.186 182 P CA 0.518 63.600 63.100 -0.029 0.000 0.868 182 P CB 0.036 31.720 31.700 -0.026 0.000 0.856 183 L N 3.040 124.244 121.223 -0.032 0.000 2.676 183 L HA 0.290 4.630 4.340 -0.000 0.000 0.262 183 L C -0.122 176.736 176.870 -0.020 0.000 0.965 183 L CA -0.280 54.543 54.840 -0.028 0.000 0.920 183 L CB 2.032 44.070 42.059 -0.034 0.000 1.260 183 L HN 0.247 nan 8.230 nan 0.000 0.422 184 T N 0.141 114.684 114.554 -0.018 0.000 2.932 184 T HA 0.834 5.184 4.350 -0.000 0.000 0.289 184 T C -0.358 174.334 174.700 -0.013 0.000 1.039 184 T CA -0.841 61.257 62.100 -0.004 0.000 1.024 184 T CB 2.312 71.178 68.868 -0.003 0.000 1.090 184 T HN 0.269 nan 8.240 nan 0.000 0.496 185 V N -0.063 119.862 119.914 0.020 0.000 2.709 185 V HA 0.842 4.962 4.120 -0.000 0.000 0.308 185 V C -1.190 174.979 176.094 0.125 0.000 1.062 185 V CA -1.427 60.877 62.300 0.007 0.000 0.901 185 V CB 0.925 32.730 31.823 -0.029 0.000 1.003 185 V HN 1.164 nan 8.190 nan 0.000 0.425 186 Y N 1.899 122.165 120.300 -0.057 0.000 2.477 186 Y HA 0.892 5.442 4.550 -0.000 0.000 0.347 186 Y C -0.834 175.059 175.900 -0.012 0.000 0.981 186 Y CA -0.984 57.100 58.100 -0.027 0.000 1.033 186 Y CB 1.834 40.278 38.460 -0.027 0.000 1.245 186 Y HN 0.791 nan 8.280 nan 0.000 0.455 187 c N 3.722 122.316 118.600 -0.010 0.000 2.441 187 c HA 0.756 5.326 4.570 -0.000 0.000 0.318 187 c C 1.384 175.454 174.090 -0.033 0.000 1.222 187 c CA -0.025 56.257 56.329 -0.079 0.000 1.474 187 c CB 0.862 43.380 42.510 0.013 0.000 2.125 187 c HN 1.163 nan 8.230 nan 0.000 0.479 188 A N 2.014 124.786 122.820 -0.079 0.000 1.841 188 A HA -0.046 4.274 4.320 -0.000 0.000 0.214 188 A C 1.197 178.784 177.584 0.006 0.000 1.195 188 A CA 1.603 53.635 52.037 -0.009 0.000 0.611 188 A CB -0.257 18.725 19.000 -0.030 0.000 0.835 188 A HN 0.692 nan 8.150 nan 0.000 0.443 189 K N 1.702 122.097 120.400 -0.009 0.000 2.338 189 K HA 0.209 4.529 4.320 -0.000 0.000 0.290 189 K C 0.122 176.740 176.600 0.030 0.000 1.069 189 K CA 0.155 56.447 56.287 0.009 0.000 0.941 189 K CB 0.040 32.542 32.500 0.003 0.000 1.023 189 K HN 0.383 nan 8.250 nan 0.000 0.477 190 S N 4.285 120.005 115.700 0.033 0.000 2.525 190 S HA 0.155 4.625 4.470 -0.000 0.000 0.285 190 S C -0.031 174.597 174.600 0.045 0.000 1.283 190 S CA 0.077 58.302 58.200 0.041 0.000 1.072 190 S CB 0.189 63.411 63.200 0.038 0.000 0.867 190 S HN 0.668 nan 8.310 nan 0.000 0.492 191 Q N 2.520 122.351 119.800 0.052 0.000 2.776 191 Q HA 0.479 4.819 4.340 -0.000 0.000 0.347 191 Q C -1.799 174.230 176.000 0.049 0.000 0.749 191 Q CA -1.218 54.620 55.803 0.058 0.000 0.866 191 Q CB 0.557 29.347 28.738 0.087 0.000 1.270 191 Q HN 0.572 nan 8.270 nan 0.000 0.512 192 N N 0.139 118.867 118.700 0.046 0.000 2.314 192 N HA 0.662 5.402 4.740 -0.000 0.000 0.294 192 N C -1.424 174.078 175.510 -0.014 0.000 1.029 192 N CA -0.286 52.778 53.050 0.023 0.000 0.845 192 N CB 1.820 40.323 38.487 0.025 0.000 1.321 192 N HN 0.493 nan 8.380 nan 0.000 0.481 193 L N 0.350 121.554 121.223 -0.031 0.000 2.415 193 L HA 0.783 5.123 4.340 -0.000 0.000 0.256 193 L C 0.074 176.924 176.870 -0.033 0.000 1.010 193 L CA -0.821 53.964 54.840 -0.091 0.000 0.826 193 L CB 2.540 44.552 42.059 -0.080 0.000 1.405 193 L HN 0.594 nan 8.230 nan 0.000 0.410 194 G N 0.196 108.960 108.800 -0.060 0.000 2.733 194 G HA2 0.698 4.658 3.960 -0.000 0.000 0.288 194 G HA3 0.698 4.658 3.960 -0.000 0.000 0.288 194 G C -2.125 172.707 174.900 -0.113 0.000 1.373 194 G CA -0.369 44.689 45.100 -0.071 0.000 0.895 194 G HN 0.554 nan 8.290 nan 0.000 0.479 195 Y N -1.584 118.564 120.300 -0.253 0.000 2.644 195 Y HA 0.839 5.389 4.550 -0.000 0.000 0.338 195 Y C -1.299 174.501 175.900 -0.167 0.000 1.119 195 Y CA -2.237 55.574 58.100 -0.482 0.000 1.060 195 Y CB 1.770 39.705 38.460 -0.876 0.000 1.294 195 Y HN 1.040 nan 8.280 nan 0.000 0.472 196 Y N -0.073 120.166 120.300 -0.102 0.000 2.521 196 Y HA 0.702 5.252 4.550 -0.000 0.000 0.332 196 Y C -2.212 173.703 175.900 0.025 0.000 1.121 196 Y CA -2.137 55.916 58.100 -0.077 0.000 1.037 196 Y CB 0.854 39.262 38.460 -0.087 0.000 1.330 196 Y HN 0.786 nan 8.280 nan 0.000 0.452 197 L N 3.945 125.335 121.223 0.278 0.000 2.375 197 L HA 0.786 5.126 4.340 -0.000 0.000 0.271 197 L C 0.043 177.110 176.870 0.329 0.000 1.107 197 L CA -0.739 54.225 54.840 0.208 0.000 0.806 197 L CB 1.654 43.866 42.059 0.256 0.000 1.146 197 L HN 0.906 nan 8.230 nan 0.000 0.447 198 S N 0.382 116.214 115.700 0.221 0.000 2.549 198 S HA 0.978 5.448 4.470 -0.000 0.000 0.280 198 S C -0.441 174.299 174.600 0.233 0.000 1.109 198 S CA -0.356 58.000 58.200 0.260 0.000 0.905 198 S CB 2.358 65.670 63.200 0.187 0.000 1.081 198 S HN 1.138 nan 8.310 nan 0.000 0.477 199 G N 0.706 109.700 108.800 0.324 0.000 2.345 199 G HA2 0.368 4.328 3.960 -0.000 0.000 0.310 199 G HA3 0.368 4.328 3.960 -0.000 0.000 0.310 199 G C -0.992 174.112 174.900 0.340 0.000 1.476 199 G CA -0.774 44.519 45.100 0.321 0.000 0.978 199 G HN 0.866 nan 8.290 nan 0.000 0.656 200 T N 1.366 116.063 114.554 0.239 0.000 2.834 200 T HA 0.523 4.873 4.350 -0.000 0.000 0.298 200 T C 0.423 175.196 174.700 0.121 0.000 0.966 200 T CA 0.439 62.623 62.100 0.140 0.000 1.141 200 T CB 1.299 70.222 68.868 0.092 0.000 0.905 200 T HN 0.610 nan 8.240 nan 0.000 0.535 201 T N 1.682 116.229 114.554 -0.012 0.000 2.859 201 T HA 0.544 4.894 4.350 -0.000 0.000 0.281 201 T C 1.095 175.740 174.700 -0.092 0.000 1.005 201 T CA -0.453 61.550 62.100 -0.161 0.000 1.025 201 T CB 1.083 69.787 68.868 -0.273 0.000 0.977 201 T HN 0.641 nan 8.240 nan 0.000 0.458 202 A N 2.994 125.755 122.820 -0.098 0.000 2.044 202 A HA 0.218 4.538 4.320 -0.000 0.000 0.213 202 A C 0.850 178.399 177.584 -0.058 0.000 1.169 202 A CA 0.200 52.206 52.037 -0.051 0.000 0.724 202 A CB -0.038 18.948 19.000 -0.025 0.000 0.840 202 A HN 0.846 nan 8.150 nan 0.000 0.463 203 D N -1.278 119.071 120.400 -0.085 0.000 2.332 203 D HA 0.511 5.151 4.640 -0.000 0.000 0.252 203 D C 0.752 177.009 176.300 -0.071 0.000 1.050 203 D CA 0.035 53.993 54.000 -0.071 0.000 0.970 203 D CB 1.563 42.319 40.800 -0.074 0.000 1.141 203 D HN -0.030 nan 8.370 nan 0.000 0.485 204 A N 0.355 123.143 122.820 -0.053 0.000 2.119 204 A HA 0.192 4.512 4.320 -0.000 0.000 0.216 204 A C 1.875 179.427 177.584 -0.054 0.000 1.152 204 A CA 1.059 53.068 52.037 -0.047 0.000 0.708 204 A CB -0.763 18.217 19.000 -0.034 0.000 0.805 204 A HN 0.683 nan 8.150 nan 0.000 0.460 205 G N -0.921 107.842 108.800 -0.061 0.000 2.813 205 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.209 205 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.209 205 G C 0.637 175.481 174.900 -0.094 0.000 1.150 205 G CA 0.413 45.474 45.100 -0.066 0.000 0.785 205 G HN 0.604 nan 8.290 nan 0.000 0.535 206 N N -0.158 118.470 118.700 -0.121 0.000 2.696 206 N HA -0.256 4.484 4.740 -0.000 0.000 0.249 206 N C 1.370 176.724 175.510 -0.261 0.000 1.090 206 N CA 0.689 53.633 53.050 -0.178 0.000 0.716 206 N CB -0.721 37.695 38.487 -0.118 0.000 1.020 206 N HN 0.542 nan 8.380 nan 0.000 0.548 207 S N -1.435 114.114 115.700 -0.252 0.000 2.526 207 S HA 0.301 4.771 4.470 -0.000 0.000 0.220 207 S C 0.522 174.903 174.600 -0.365 0.000 1.017 207 S CA -0.392 57.656 58.200 -0.253 0.000 0.930 207 S CB 0.573 63.713 63.200 -0.099 0.000 0.856 207 S HN 0.280 nan 8.310 nan 0.000 0.497 208 I N 2.627 122.980 120.570 -0.361 0.000 2.312 208 I HA 0.416 4.586 4.170 -0.000 0.000 0.290 208 I C -0.972 174.941 176.117 -0.341 0.000 1.008 208 I CA -0.764 60.386 61.300 -0.249 0.000 1.226 208 I CB 0.926 38.862 38.000 -0.106 0.000 1.371 208 I HN 0.085 nan 8.210 nan 0.000 0.468 209 F N 3.536 123.489 119.950 0.005 0.000 2.399 209 F HA 0.202 4.729 4.527 -0.000 0.000 0.342 209 F C 1.195 177.003 175.800 0.014 0.000 1.106 209 F CA -0.197 57.809 58.000 0.010 0.000 1.196 209 F CB 0.973 39.977 39.000 0.007 0.000 1.163 209 F HN 0.356 nan 8.300 nan 0.000 0.547 210 T N 2.728 117.390 114.554 0.180 0.000 2.870 210 T HA -0.010 4.340 4.350 -0.000 0.000 0.300 210 T C 0.176 174.943 174.700 0.112 0.000 0.989 210 T CA -0.518 61.649 62.100 0.110 0.000 1.139 210 T CB 0.025 68.941 68.868 0.079 0.000 0.920 210 T HN 0.568 nan 8.240 nan 0.000 0.537 211 N N 1.696 120.449 118.700 0.089 0.000 2.357 211 N HA -0.030 4.710 4.740 -0.000 0.000 0.257 211 N C 0.908 176.460 175.510 0.069 0.000 1.250 211 N CA 0.029 53.129 53.050 0.084 0.000 0.862 211 N CB 0.425 38.956 38.487 0.073 0.000 1.066 211 N HN 0.741 nan 8.380 nan 0.000 0.468 212 T N -0.054 114.541 114.554 0.069 0.000 3.091 212 T HA 0.337 4.687 4.350 -0.000 0.000 0.277 212 T C 0.392 175.125 174.700 0.056 0.000 0.996 212 T CA -0.588 61.547 62.100 0.058 0.000 0.897 212 T CB 0.367 69.267 68.868 0.054 0.000 1.109 212 T HN 0.465 nan 8.240 nan 0.000 0.534 213 A N 0.789 123.646 122.820 0.062 0.000 2.386 213 A HA 0.706 5.026 4.320 -0.000 0.000 0.248 213 A C 1.143 178.759 177.584 0.053 0.000 1.082 213 A CA -0.210 51.867 52.037 0.066 0.000 0.789 213 A CB 0.754 19.800 19.000 0.077 0.000 1.025 213 A HN 0.298 nan 8.150 nan 0.000 0.490 214 S N -0.229 115.512 115.700 0.068 0.000 2.687 214 S HA 0.196 4.666 4.470 -0.000 0.000 0.247 214 S C -0.227 174.421 174.600 0.081 0.000 1.050 214 S CA -0.287 57.946 58.200 0.055 0.000 1.063 214 S CB -0.145 63.090 63.200 0.059 0.000 1.039 214 S HN 0.559 nan 8.310 nan 0.000 0.580 215 F N 3.929 123.894 119.950 0.025 0.000 2.619 215 F HA 0.428 4.955 4.527 -0.000 0.000 0.350 215 F C 0.564 176.378 175.800 0.023 0.000 1.259 215 F CA 0.292 58.305 58.000 0.022 0.000 1.204 215 F CB -0.056 38.954 39.000 0.017 0.000 1.556 215 F HN 0.184 nan 8.300 nan 0.000 0.650 216 S N 4.162 119.541 115.700 -0.535 0.000 3.416 216 S HA -0.124 4.346 4.470 -0.000 0.000 0.534 216 S C -2.936 171.577 174.600 -0.146 0.000 0.664 216 S CA -0.792 57.136 58.200 -0.453 0.000 1.377 216 S CB -0.684 62.182 63.200 -0.556 0.000 1.037 216 S HN 0.402 nan 8.310 nan 0.000 0.845 217 P HA 0.593 nan 4.420 nan 0.000 0.292 217 P C -0.448 176.848 177.300 -0.007 0.000 1.283 217 P CA -0.314 62.773 63.100 -0.021 0.000 0.835 217 P CB 1.204 32.897 31.700 -0.012 0.000 1.017 218 A N 3.321 126.163 122.820 0.036 0.000 2.492 218 A HA 0.075 4.395 4.320 -0.000 0.000 0.254 218 A C 0.430 178.032 177.584 0.030 0.000 1.091 218 A CA -0.018 52.049 52.037 0.051 0.000 0.768 218 A CB -0.550 18.517 19.000 0.113 0.000 1.028 218 A HN 0.515 nan 8.150 nan 0.000 0.498 219 Q N 0.955 120.765 119.800 0.016 0.000 2.352 219 Q HA 0.358 4.698 4.340 -0.000 0.000 0.260 219 Q C 1.233 177.243 176.000 0.016 0.000 0.976 219 Q CA 0.879 56.687 55.803 0.009 0.000 0.881 219 Q CB 0.755 29.493 28.738 -0.000 0.000 1.235 219 Q HN 1.459 nan 8.270 nan 0.000 0.419 220 G N 1.288 110.095 108.800 0.012 0.000 2.296 220 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.282 220 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.282 220 G C -0.131 174.776 174.900 0.012 0.000 1.014 220 G CA 0.407 45.514 45.100 0.011 0.000 0.812 220 G HN 0.381 nan 8.290 nan 0.000 0.508 221 V N -1.195 118.730 119.914 0.018 0.000 3.001 221 V HA 1.005 5.125 4.120 -0.000 0.000 0.314 221 V C 0.741 176.867 176.094 0.054 0.000 1.099 221 V CA 0.116 62.427 62.300 0.018 0.000 0.989 221 V CB 2.109 33.914 31.823 -0.031 0.000 1.040 221 V HN 1.005 nan 8.190 nan 0.000 0.434 222 G N 0.732 109.580 108.800 0.079 0.000 2.782 222 G HA2 0.669 4.629 3.960 -0.000 0.000 0.304 222 G HA3 0.669 4.629 3.960 -0.000 0.000 0.304 222 G C -1.944 173.024 174.900 0.112 0.000 1.315 222 G CA -0.459 44.699 45.100 0.096 0.000 0.791 222 G HN 0.613 nan 8.290 nan 0.000 0.519 223 V N 0.531 120.507 119.914 0.104 0.000 2.656 223 V HA 0.706 4.825 4.120 -0.000 0.000 0.307 223 V C -0.377 175.799 176.094 0.136 0.000 1.051 223 V CA -0.630 61.700 62.300 0.050 0.000 0.893 223 V CB 1.464 33.293 31.823 0.011 0.000 0.999 223 V HN 0.981 nan 8.190 nan 0.000 0.426 224 Q N 4.435 124.280 119.800 0.075 0.000 2.397 224 Q HA 0.747 5.087 4.340 -0.000 0.000 0.275 224 Q C -2.123 173.934 176.000 0.094 0.000 1.090 224 Q CA -0.790 55.082 55.803 0.114 0.000 0.809 224 Q CB 2.599 31.361 28.738 0.040 0.000 1.362 224 Q HN 0.712 nan 8.270 nan 0.000 0.431 225 L N 1.337 122.649 121.223 0.149 0.000 2.334 225 L HA 0.739 5.079 4.340 -0.000 0.000 0.270 225 L C -0.136 176.780 176.870 0.077 0.000 1.018 225 L CA -0.976 53.921 54.840 0.095 0.000 0.811 225 L CB 2.069 44.192 42.059 0.106 0.000 1.271 225 L HN 0.732 nan 8.230 nan 0.000 0.443 226 T N 0.979 115.565 114.554 0.053 0.000 2.956 226 T HA 0.374 4.724 4.350 -0.000 0.000 0.312 226 T C -1.124 173.607 174.700 0.051 0.000 1.151 226 T CA -0.742 61.388 62.100 0.049 0.000 1.024 226 T CB 1.779 70.663 68.868 0.028 0.000 1.140 226 T HN 0.688 nan 8.240 nan 0.000 0.473 227 R N 3.007 123.545 120.500 0.062 0.000 2.275 227 R HA 0.355 4.695 4.340 -0.000 0.000 0.326 227 R C -0.484 175.843 176.300 0.045 0.000 0.973 227 R CA -0.456 55.683 56.100 0.066 0.000 0.854 227 R CB -0.453 29.915 30.300 0.113 0.000 1.156 227 R HN 0.935 nan 8.270 nan 0.000 0.487 228 N N 2.490 121.209 118.700 0.032 0.000 2.700 228 N HA -0.296 4.444 4.740 -0.000 0.000 0.265 228 N C 0.679 176.202 175.510 0.022 0.000 0.975 228 N CA 0.549 53.613 53.050 0.024 0.000 0.800 228 N CB -0.687 37.814 38.487 0.023 0.000 0.908 228 N HN 1.092 nan 8.380 nan 0.000 0.551 229 G N -1.644 107.169 108.800 0.021 0.000 2.345 229 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 229 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 229 G C 0.302 175.213 174.900 0.018 0.000 1.058 229 G CA 0.239 45.349 45.100 0.017 0.000 0.632 229 G HN 0.464 nan 8.290 nan 0.000 0.508 230 T N 2.547 117.114 114.554 0.022 0.000 2.884 230 T HA 0.572 4.922 4.350 -0.000 0.000 0.298 230 T C 0.799 175.515 174.700 0.026 0.000 0.998 230 T CA 0.081 62.193 62.100 0.019 0.000 1.124 230 T CB 1.303 70.181 68.868 0.018 0.000 0.931 230 T HN 0.369 nan 8.240 nan 0.000 0.531 231 I N 3.018 123.600 120.570 0.020 0.000 2.532 231 I HA 0.337 4.507 4.170 -0.000 0.000 0.292 231 I C 0.144 176.280 176.117 0.031 0.000 1.014 231 I CA -0.626 60.691 61.300 0.027 0.000 1.340 231 I CB 0.981 38.990 38.000 0.015 0.000 1.422 231 I HN 0.460 nan 8.210 nan 0.000 0.528 232 I N 7.154 127.759 120.570 0.059 0.000 2.337 232 I HA 0.277 4.447 4.170 -0.000 0.000 0.285 232 I C -2.201 173.965 176.117 0.081 0.000 1.041 232 I CA -1.848 59.496 61.300 0.073 0.000 1.199 232 I CB 0.718 38.798 38.000 0.134 0.000 1.370 232 I HN 0.267 nan 8.210 nan 0.000 0.470 233 P HA 0.234 nan 4.420 nan 0.000 0.276 233 P C -0.371 176.955 177.300 0.043 0.000 1.244 233 P CA -0.430 62.665 63.100 -0.008 0.000 0.801 233 P CB 0.985 32.663 31.700 -0.038 0.000 1.006 234 A N 1.658 124.492 122.820 0.024 0.000 2.477 234 A HA 0.182 4.502 4.320 -0.000 0.000 0.246 234 A C 0.504 178.123 177.584 0.058 0.000 1.078 234 A CA 0.007 52.120 52.037 0.128 0.000 0.770 234 A CB -1.410 17.642 19.000 0.086 0.000 1.011 234 A HN 0.729 nan 8.150 nan 0.000 0.494 235 N N -0.182 118.575 118.700 0.095 0.000 2.780 235 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 235 N C -0.802 174.614 175.510 -0.156 0.000 1.102 235 N CA 1.232 54.219 53.050 -0.104 0.000 0.697 235 N CB -1.326 37.083 38.487 -0.129 0.000 1.028 235 N HN 0.721 nan 8.380 nan 0.000 0.554 236 N N 0.047 118.706 118.700 -0.069 0.000 2.841 236 N HA 0.190 4.930 4.740 -0.000 0.000 0.257 236 N C -1.200 174.252 175.510 -0.097 0.000 1.396 236 N CA -0.219 52.780 53.050 -0.084 0.000 0.823 236 N CB 0.808 39.264 38.487 -0.053 0.000 1.162 236 N HN 0.081 nan 8.380 nan 0.000 0.503 237 T N 0.608 115.090 114.554 -0.120 0.000 2.903 237 T HA -0.001 4.349 4.350 -0.000 0.000 0.299 237 T C 0.143 174.716 174.700 -0.213 0.000 1.041 237 T CA 0.337 62.361 62.100 -0.127 0.000 1.138 237 T CB 0.240 69.053 68.868 -0.091 0.000 1.040 237 T HN -0.011 nan 8.240 nan 0.000 0.524 238 V N 3.657 123.335 119.914 -0.393 0.000 2.495 238 V HA 0.543 4.663 4.120 -0.000 0.000 0.298 238 V C 0.256 176.122 176.094 -0.379 0.000 1.031 238 V CA -1.026 60.992 62.300 -0.470 0.000 0.871 238 V CB 1.928 33.192 31.823 -0.931 0.000 0.988 238 V HN 1.008 nan 8.190 nan 0.000 0.432 239 S N 6.011 121.598 115.700 -0.187 0.000 2.442 239 S HA 0.699 5.169 4.470 -0.000 0.000 0.297 239 S C -0.542 174.047 174.600 -0.018 0.000 1.131 239 S CA -0.671 57.474 58.200 -0.092 0.000 1.092 239 S CB 0.617 63.783 63.200 -0.055 0.000 0.998 239 S HN 0.540 nan 8.310 nan 0.000 0.478 240 L N 3.743 124.992 121.223 0.043 0.000 2.439 240 L HA 0.465 4.805 4.340 -0.000 0.000 0.261 240 L C 1.651 178.552 176.870 0.052 0.000 1.153 240 L CA -0.587 54.309 54.840 0.094 0.000 0.808 240 L CB 0.269 42.418 42.059 0.150 0.000 1.126 240 L HN 0.956 nan 8.230 nan 0.000 0.460 241 G N 0.842 109.672 108.800 0.050 0.000 2.961 241 G HA2 0.237 4.197 3.960 -0.000 0.000 0.150 241 G HA3 0.237 4.197 3.960 -0.000 0.000 0.150 241 G C 0.108 175.030 174.900 0.037 0.000 1.864 241 G CA 0.267 45.389 45.100 0.036 0.000 0.992 241 G HN 0.717 nan 8.290 nan 0.000 0.458 242 A N -0.038 122.804 122.820 0.036 0.000 3.078 242 A HA 0.515 4.835 4.320 -0.000 0.000 0.279 242 A C 0.115 177.725 177.584 0.044 0.000 1.594 242 A CA -0.436 51.624 52.037 0.038 0.000 1.301 242 A CB -0.218 18.802 19.000 0.033 0.000 1.162 242 A HN 0.462 nan 8.150 nan 0.000 0.585 243 V N 3.085 123.030 119.914 0.051 0.000 2.456 243 V HA 0.099 4.219 4.120 -0.000 0.000 0.247 243 V C 1.527 177.657 176.094 0.060 0.000 1.056 243 V CA 0.799 63.134 62.300 0.059 0.000 1.203 243 V CB -1.035 30.827 31.823 0.064 0.000 1.185 243 V HN 0.818 nan 8.190 nan 0.000 0.477 244 G N 4.102 112.937 108.800 0.059 0.000 2.735 244 G HA2 0.176 4.136 3.960 -0.000 0.000 0.192 244 G HA3 0.176 4.136 3.960 -0.000 0.000 0.192 244 G C 1.291 176.241 174.900 0.083 0.000 1.547 244 G CA 0.562 45.698 45.100 0.060 0.000 1.080 244 G HN 0.599 nan 8.290 nan 0.000 0.569 245 T N -0.791 113.813 114.554 0.083 0.000 2.643 245 T HA -0.046 4.304 4.350 -0.000 0.000 0.256 245 T C 1.865 176.657 174.700 0.153 0.000 1.061 245 T CA 1.389 63.567 62.100 0.129 0.000 1.163 245 T CB -1.214 67.711 68.868 0.096 0.000 0.865 245 T HN 1.212 nan 8.240 nan 0.000 0.407 246 S N 2.446 118.189 115.700 0.073 0.000 2.715 246 S HA 0.251 4.721 4.470 -0.000 0.000 0.318 246 S C 0.439 175.068 174.600 0.048 0.000 1.242 246 S CA -0.518 57.699 58.200 0.029 0.000 1.044 246 S CB -0.664 62.546 63.200 0.017 0.000 0.760 246 S HN 0.974 nan 8.310 nan 0.000 0.501 247 A N 3.999 126.819 122.820 -0.000 0.000 2.546 247 A HA 0.454 4.774 4.320 -0.000 0.000 0.243 247 A C 0.156 177.757 177.584 0.029 0.000 1.063 247 A CA -0.414 51.638 52.037 0.025 0.000 0.757 247 A CB -0.064 18.906 19.000 -0.049 0.000 0.991 247 A HN 1.132 nan 8.150 nan 0.000 0.503 248 V N 3.283 123.227 119.914 0.050 0.000 2.448 248 V HA 0.310 4.430 4.120 -0.000 0.000 0.295 248 V C 0.392 176.507 176.094 0.036 0.000 1.025 248 V CA -0.364 61.961 62.300 0.043 0.000 0.859 248 V CB 1.874 33.730 31.823 0.056 0.000 0.988 248 V HN 0.925 nan 8.190 nan 0.000 0.431 249 S N 5.841 121.555 115.700 0.022 0.000 2.489 249 S HA 0.522 4.992 4.470 -0.000 0.000 0.277 249 S C -0.140 174.465 174.600 0.007 0.000 1.230 249 S CA -0.461 57.744 58.200 0.009 0.000 1.053 249 S CB 0.458 63.659 63.200 0.001 0.000 0.955 249 S HN 0.493 nan 8.310 nan 0.000 0.488 250 L N 2.990 124.200 121.223 -0.023 0.000 2.361 250 L HA 0.296 4.636 4.340 -0.000 0.000 0.278 250 L C 1.279 178.129 176.870 -0.034 0.000 1.113 250 L CA -0.502 54.300 54.840 -0.063 0.000 0.849 250 L CB 0.121 42.029 42.059 -0.251 0.000 1.155 250 L HN 0.776 nan 8.230 nan 0.000 0.452 251 G N 5.845 114.647 108.800 0.003 0.000 3.316 251 G HA2 0.340 4.300 3.960 -0.000 0.000 0.255 251 G HA3 0.340 4.300 3.960 -0.000 0.000 0.255 251 G C 0.244 175.146 174.900 0.003 0.000 0.880 251 G CA -0.470 44.633 45.100 0.004 0.000 1.956 251 G HN 0.416 nan 8.290 nan 0.000 0.634 252 L N 0.685 121.896 121.223 -0.019 0.000 2.397 252 L HA 0.411 4.751 4.340 -0.000 0.000 0.271 252 L C 0.510 177.370 176.870 -0.016 0.000 1.148 252 L CA -0.018 54.812 54.840 -0.017 0.000 0.825 252 L CB 1.304 43.332 42.059 -0.053 0.000 1.117 252 L HN 0.088 nan 8.230 nan 0.000 0.456 253 T N 1.542 116.092 114.554 -0.008 0.000 2.893 253 T HA 0.647 4.997 4.350 -0.000 0.000 0.293 253 T C -0.706 173.977 174.700 -0.029 0.000 1.027 253 T CA -0.500 61.590 62.100 -0.017 0.000 0.988 253 T CB 1.936 70.800 68.868 -0.007 0.000 1.043 253 T HN 0.667 nan 8.240 nan 0.000 0.461 254 A N 3.870 126.656 122.820 -0.058 0.000 2.287 254 A HA 0.765 5.085 4.320 -0.000 0.000 0.317 254 A C -0.370 177.128 177.584 -0.144 0.000 1.220 254 A CA -0.807 51.172 52.037 -0.097 0.000 0.835 254 A CB 0.479 19.405 19.000 -0.122 0.000 1.180 254 A HN 0.839 nan 8.150 nan 0.000 0.500 255 N N 1.923 120.539 118.700 -0.140 0.000 2.225 255 N HA 0.338 5.078 4.740 -0.000 0.000 0.298 255 N C -1.510 173.904 175.510 -0.160 0.000 1.076 255 N CA -0.462 52.502 53.050 -0.144 0.000 0.792 255 N CB 1.356 39.820 38.487 -0.038 0.000 1.498 255 N HN 0.573 nan 8.380 nan 0.000 0.474 256 Y N 0.874 121.126 120.300 -0.079 0.000 2.511 256 Y HA 0.290 4.840 4.550 -0.000 0.000 0.332 256 Y C 0.931 176.775 175.900 -0.093 0.000 1.177 256 Y CA 0.019 58.039 58.100 -0.133 0.000 1.422 256 Y CB 0.637 38.920 38.460 -0.294 0.000 1.271 256 Y HN 0.600 nan 8.280 nan 0.000 0.550 257 A N 3.854 126.725 122.820 0.085 0.000 2.485 257 A HA 0.786 5.106 4.320 -0.000 0.000 0.292 257 A C -0.937 176.660 177.584 0.021 0.000 1.147 257 A CA -1.160 50.898 52.037 0.036 0.000 0.750 257 A CB 1.414 20.424 19.000 0.017 0.000 1.331 257 A HN 0.803 nan 8.150 nan 0.000 0.419 258 R N 0.189 120.694 120.500 0.008 0.000 2.312 258 R HA 0.564 4.904 4.340 -0.000 0.000 0.311 258 R C -0.052 176.247 176.300 -0.002 0.000 1.004 258 R CA -0.135 55.967 56.100 0.002 0.000 0.902 258 R CB 1.627 31.928 30.300 0.002 0.000 1.073 258 R HN 0.847 nan 8.270 nan 0.000 0.457 259 T N 0.663 115.217 114.554 -0.001 0.000 3.160 259 T HA 0.229 4.579 4.350 -0.000 0.000 0.251 259 T C 1.487 176.185 174.700 -0.005 0.000 1.088 259 T CA 0.149 62.246 62.100 -0.005 0.000 1.119 259 T CB -0.171 68.698 68.868 0.001 0.000 2.590 259 T HN 0.739 nan 8.240 nan 0.000 0.482 260 G N 0.259 109.057 108.800 -0.004 0.000 3.248 260 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.228 260 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.228 260 G C 1.004 175.902 174.900 -0.003 0.000 1.100 260 G CA 1.629 46.727 45.100 -0.003 0.000 0.750 260 G HN 0.839 nan 8.290 nan 0.000 1.046 261 G N -1.092 107.708 108.800 -0.001 0.000 2.543 261 G HA2 0.413 4.373 3.960 -0.000 0.000 0.202 261 G HA3 0.413 4.373 3.960 -0.000 0.000 0.202 261 G C 0.410 175.312 174.900 0.003 0.000 1.897 261 G CA 0.710 45.810 45.100 0.000 0.000 0.726 261 G HN 0.871 nan 8.290 nan 0.000 0.804 262 Q N 0.603 120.404 119.800 0.003 0.000 2.340 262 Q HA 0.516 4.856 4.340 -0.000 0.000 0.249 262 Q C -1.133 174.874 176.000 0.010 0.000 0.957 262 Q CA -0.279 55.528 55.803 0.006 0.000 0.882 262 Q CB 1.853 30.593 28.738 0.003 0.000 1.235 262 Q HN 0.124 nan 8.270 nan 0.000 0.439 263 V N 3.009 122.934 119.914 0.018 0.000 2.407 263 V HA 0.265 4.385 4.120 -0.000 0.000 0.278 263 V C -0.288 175.825 176.094 0.031 0.000 1.037 263 V CA -0.429 61.890 62.300 0.032 0.000 0.900 263 V CB 1.540 33.395 31.823 0.053 0.000 0.983 263 V HN 0.909 nan 8.190 nan 0.000 0.459 264 T N 5.008 119.578 114.554 0.026 0.000 2.821 264 T HA 0.555 4.905 4.350 -0.000 0.000 0.307 264 T C 0.387 175.094 174.700 0.012 0.000 1.034 264 T CA -0.192 61.913 62.100 0.007 0.000 0.953 264 T CB 1.115 69.977 68.868 -0.010 0.000 0.968 264 T HN 0.931 nan 8.240 nan 0.000 0.462 265 A N 2.933 125.747 122.820 -0.010 0.000 2.586 265 A HA 0.601 4.921 4.320 -0.000 0.000 0.231 265 A C 1.066 178.622 177.584 -0.047 0.000 1.055 265 A CA 0.700 52.700 52.037 -0.062 0.000 0.756 265 A CB -0.305 18.560 19.000 -0.225 0.000 0.988 265 A HN 1.236 nan 8.150 nan 0.000 0.509 266 G N 0.676 109.458 108.800 -0.029 0.000 2.399 266 G HA2 0.252 4.212 3.960 -0.000 0.000 0.256 266 G HA3 0.252 4.212 3.960 -0.000 0.000 0.256 266 G C -0.902 174.031 174.900 0.056 0.000 1.236 266 G CA -0.588 44.510 45.100 -0.003 0.000 0.914 266 G HN 0.849 nan 8.290 nan 0.000 0.482 267 N N -0.502 118.239 118.700 0.068 0.000 2.444 267 N HA 0.487 5.227 4.740 -0.000 0.000 0.271 267 N C -0.792 174.790 175.510 0.120 0.000 1.069 267 N CA -0.216 52.897 53.050 0.106 0.000 0.965 267 N CB 1.901 40.452 38.487 0.107 0.000 1.092 267 N HN 0.258 nan 8.380 nan 0.000 0.476 268 V N 2.922 122.935 119.914 0.166 0.000 2.459 268 V HA 0.305 4.425 4.120 -0.000 0.000 0.295 268 V C -0.399 175.790 176.094 0.160 0.000 1.029 268 V CA -0.397 62.011 62.300 0.180 0.000 0.874 268 V CB 1.567 33.559 31.823 0.280 0.000 0.985 268 V HN 0.669 nan 8.190 nan 0.000 0.438 269 Q N 2.360 122.231 119.800 0.118 0.000 2.285 269 Q HA 0.549 4.889 4.340 -0.000 0.000 0.269 269 Q C -1.226 174.817 176.000 0.071 0.000 1.030 269 Q CA -0.275 55.581 55.803 0.088 0.000 0.788 269 Q CB 2.490 31.273 28.738 0.076 0.000 1.266 269 Q HN 0.676 nan 8.270 nan 0.000 0.438 270 S N 2.810 118.538 115.700 0.046 0.000 2.502 270 S HA 0.647 5.117 4.470 -0.000 0.000 0.304 270 S C -0.904 173.684 174.600 -0.019 0.000 1.097 270 S CA -0.488 57.729 58.200 0.028 0.000 1.045 270 S CB 0.661 63.872 63.200 0.018 0.000 1.019 270 S HN 0.457 nan 8.310 nan 0.000 0.481 271 I N 5.012 125.568 120.570 -0.024 0.000 2.382 271 I HA 0.513 4.683 4.170 -0.000 0.000 0.286 271 I C -0.760 175.277 176.117 -0.134 0.000 1.002 271 I CA -0.426 60.841 61.300 -0.055 0.000 1.135 271 I CB 1.290 39.281 38.000 -0.014 0.000 1.288 271 I HN 0.419 nan 8.210 nan 0.000 0.448 272 I N 4.328 124.772 120.570 -0.209 0.000 2.569 272 I HA 0.578 4.748 4.170 -0.000 0.000 0.296 272 I C 0.457 176.457 176.117 -0.194 0.000 1.028 272 I CA -0.513 60.579 61.300 -0.348 0.000 1.082 272 I CB 2.320 39.985 38.000 -0.559 0.000 1.264 272 I HN 0.623 nan 8.210 nan 0.000 0.429 273 G N 4.196 112.904 108.800 -0.153 0.000 2.410 273 G HA2 0.654 4.614 3.960 -0.000 0.000 0.330 273 G HA3 0.654 4.614 3.960 -0.000 0.000 0.330 273 G C -1.146 173.683 174.900 -0.118 0.000 1.142 273 G CA -0.381 44.663 45.100 -0.092 0.000 0.902 273 G HN 0.332 nan 8.290 nan 0.000 0.491 274 V N 0.638 120.492 119.914 -0.099 0.000 2.531 274 V HA 0.567 4.687 4.120 -0.000 0.000 0.301 274 V C -0.129 175.880 176.094 -0.142 0.000 1.034 274 V CA -0.651 61.571 62.300 -0.131 0.000 0.865 274 V CB 1.806 33.597 31.823 -0.054 0.000 0.995 274 V HN 0.741 nan 8.190 nan 0.000 0.424 275 T N 5.348 119.670 114.554 -0.388 0.000 2.809 275 T HA 0.625 4.975 4.350 -0.000 0.000 0.284 275 T C -0.715 173.737 174.700 -0.413 0.000 0.992 275 T CA -0.127 61.734 62.100 -0.398 0.000 0.957 275 T CB 0.520 68.853 68.868 -0.891 0.000 0.942 275 T HN 0.291 nan 8.240 nan 0.000 0.439 276 F N 2.610 122.498 119.950 -0.103 0.000 2.404 276 F HA 0.507 5.034 4.527 -0.000 0.000 0.345 276 F C 0.290 176.053 175.800 -0.061 0.000 1.110 276 F CA -0.845 57.107 58.000 -0.080 0.000 1.130 276 F CB 1.074 40.021 39.000 -0.089 0.000 1.129 276 F HN 0.166 nan 8.300 nan 0.000 0.500 277 V N 4.167 124.069 119.914 -0.019 0.000 2.417 277 V HA 0.292 4.412 4.120 -0.000 0.000 0.291 277 V C -0.810 175.248 176.094 -0.060 0.000 1.024 277 V CA -1.174 61.159 62.300 0.056 0.000 0.861 277 V CB 0.806 32.689 31.823 0.100 0.000 0.985 277 V HN 0.471 nan 8.190 nan 0.000 0.436 278 Y N 2.682 123.039 120.300 0.096 0.000 2.327 278 Y HA 0.447 4.997 4.550 -0.000 0.000 0.336 278 Y C 0.678 176.612 175.900 0.058 0.000 1.035 278 Y CA 0.021 58.166 58.100 0.075 0.000 1.165 278 Y CB 1.267 39.762 38.460 0.058 0.000 1.181 278 Y HN 0.697 nan 8.280 nan 0.000 0.494 279 Q N 0.000 119.879 119.800 0.131 0.000 2.315 279 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 279 Q CA 0.000 55.857 55.803 0.090 0.000 1.022 279 Q CB 0.000 28.772 28.738 0.057 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481