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_J 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 0.000 175.723 175.800 -0.128 0.000 0.967 1 F CA 0.000 57.927 58.000 -0.122 0.000 1.383 1 F CB 0.000 38.952 39.000 -0.080 0.000 1.145 2 A N 3.114 125.284 122.820 -1.083 0.000 2.609 2 A HA 0.924 5.244 4.320 0.000 0.000 0.291 2 A C -1.657 175.406 177.584 -0.868 0.000 1.096 2 A CA -0.528 51.109 52.037 -0.666 0.000 0.684 2 A CB 1.415 20.223 19.000 -0.320 0.000 1.282 2 A HN 1.215 nan 8.150 nan 0.000 0.412 3 c N 0.158 118.568 118.600 -0.317 0.000 3.241 3 c HA 0.909 5.479 4.570 0.000 0.000 0.312 3 c C -0.586 173.588 174.090 0.139 0.000 1.350 3 c CA -0.815 55.418 56.329 -0.160 0.000 1.415 3 c CB 2.036 44.504 42.510 -0.071 0.000 1.770 3 c HN 1.142 nan 8.230 nan 0.000 0.466 4 K N -0.262 120.242 120.400 0.173 0.000 2.522 4 K HA 0.774 5.094 4.320 0.000 0.000 0.275 4 K C -1.343 175.401 176.600 0.239 0.000 1.006 4 K CA -0.209 56.218 56.287 0.234 0.000 0.890 4 K CB 1.621 34.216 32.500 0.157 0.000 1.475 4 K HN 0.609 nan 8.250 nan 0.000 0.441 5 T N 0.556 115.262 114.554 0.253 0.000 2.929 5 T HA 0.378 4.728 4.350 0.000 0.000 0.284 5 T C 1.193 176.035 174.700 0.238 0.000 1.014 5 T CA -0.164 62.070 62.100 0.225 0.000 1.051 5 T CB 1.592 70.606 68.868 0.242 0.000 1.028 5 T HN 0.673 nan 8.240 nan 0.000 0.485 6 A N 1.848 124.827 122.820 0.264 0.000 2.076 6 A HA -0.127 4.193 4.320 0.000 0.000 0.220 6 A C 1.885 179.555 177.584 0.143 0.000 1.160 6 A CA 1.776 53.944 52.037 0.218 0.000 0.653 6 A CB -0.841 18.302 19.000 0.239 0.000 0.801 6 A HN 0.813 nan 8.150 nan 0.000 0.455 7 N N -0.836 117.957 118.700 0.154 0.000 2.515 7 N HA 0.192 4.932 4.740 0.000 0.000 0.191 7 N C 1.084 176.663 175.510 0.115 0.000 1.182 7 N CA 1.206 54.336 53.050 0.134 0.000 0.879 7 N CB -0.315 38.283 38.487 0.184 0.000 0.984 7 N HN 0.518 nan 8.380 nan 0.000 0.453 8 G N -0.951 107.917 108.800 0.114 0.000 2.228 8 G HA2 -0.335 3.625 3.960 0.000 0.000 0.270 8 G HA3 -0.335 3.625 3.960 0.000 0.000 0.270 8 G C 0.353 175.314 174.900 0.102 0.000 0.976 8 G CA 0.998 46.154 45.100 0.093 0.000 0.636 8 G HN 0.460 nan 8.290 nan 0.000 0.542 9 T N 1.274 115.903 114.554 0.125 0.000 2.940 9 T HA 0.520 4.870 4.350 0.000 0.000 0.309 9 T C 0.630 175.407 174.700 0.128 0.000 1.056 9 T CA 0.647 62.814 62.100 0.111 0.000 1.137 9 T CB 1.624 70.567 68.868 0.125 0.000 0.976 9 T HN 1.412 nan 8.240 nan 0.000 0.547 10 A N 2.727 125.594 122.820 0.080 0.000 2.322 10 A HA 0.856 5.176 4.320 0.000 0.000 0.327 10 A C -0.536 177.055 177.584 0.012 0.000 1.134 10 A CA -0.940 51.139 52.037 0.071 0.000 0.831 10 A CB 0.920 19.944 19.000 0.039 0.000 1.288 10 A HN 0.837 nan 8.150 nan 0.000 0.472 11 I N 1.921 122.496 120.570 0.008 0.000 2.529 11 I HA 0.317 4.487 4.170 0.000 0.000 0.284 11 I C -2.450 173.656 176.117 -0.018 0.000 1.088 11 I CA -1.653 59.597 61.300 -0.084 0.000 1.062 11 I CB 2.362 40.252 38.000 -0.183 0.000 1.218 11 I HN 0.530 nan 8.210 nan 0.000 0.442 12 P HA 0.295 nan 4.420 nan 0.000 0.312 12 P C 0.138 177.371 177.300 -0.111 0.000 1.308 12 P CA -0.441 62.608 63.100 -0.084 0.000 0.743 12 P CB 1.120 32.756 31.700 -0.108 0.000 1.364 13 I N -0.187 120.324 120.570 -0.098 0.000 2.826 13 I HA -0.058 4.112 4.170 0.000 0.000 0.295 13 I C 1.643 177.526 176.117 -0.389 0.000 1.213 13 I CA 1.490 62.723 61.300 -0.111 0.000 1.436 13 I CB -0.993 36.977 38.000 -0.049 0.000 1.348 13 I HN 0.762 nan 8.210 nan 0.000 0.570 14 G N 4.535 112.923 108.800 -0.687 0.000 2.187 14 G HA2 -0.221 3.739 3.960 0.000 0.000 0.261 14 G HA3 -0.221 3.739 3.960 0.000 0.000 0.261 14 G C 0.562 174.714 174.900 -1.248 0.000 1.000 14 G CA 0.186 44.114 45.100 -1.953 0.000 0.718 14 G HN 1.037 nan 8.290 nan 0.000 0.519 15 G N -0.839 107.313 108.800 -1.080 0.000 2.539 15 G HA2 0.636 4.596 3.960 0.000 0.000 0.258 15 G HA3 0.636 4.596 3.960 0.000 0.000 0.258 15 G C 1.062 175.341 174.900 -1.035 0.000 1.202 15 G CA 0.234 44.762 45.100 -0.955 0.000 0.851 15 G HN 0.953 nan 8.290 nan 0.000 0.556 16 G N 0.150 108.578 108.800 -0.620 0.000 2.832 16 G HA2 0.406 4.366 3.960 0.000 0.000 0.187 16 G HA3 0.406 4.366 3.960 0.000 0.000 0.187 16 G C 0.524 175.151 174.900 -0.456 0.000 1.817 16 G CA 1.010 45.834 45.100 -0.461 0.000 0.896 16 G HN 1.217 nan 8.290 nan 0.000 0.453 17 S N -1.812 113.669 115.700 -0.364 0.000 2.667 17 S HA 0.827 5.297 4.470 0.000 0.000 0.292 17 S C -0.703 173.708 174.600 -0.315 0.000 1.126 17 S CA -0.109 57.859 58.200 -0.385 0.000 0.881 17 S CB 2.111 65.164 63.200 -0.245 0.000 1.132 17 S HN 1.630 nan 8.310 nan 0.000 0.492 18 A N 0.981 123.621 122.820 -0.301 0.000 2.604 18 A HA 0.744 5.064 4.320 0.000 0.000 0.295 18 A C -1.611 175.973 177.584 -0.001 0.000 1.067 18 A CA -0.930 51.028 52.037 -0.132 0.000 0.683 18 A CB 0.932 19.867 19.000 -0.108 0.000 1.281 18 A HN 0.651 nan 8.150 nan 0.000 0.407 19 N N -0.037 118.669 118.700 0.011 0.000 2.499 19 N HA 0.560 5.300 4.740 0.000 0.000 0.281 19 N C -0.771 174.652 175.510 -0.145 0.000 1.098 19 N CA -0.125 52.881 53.050 -0.072 0.000 0.979 19 N CB 1.594 39.927 38.487 -0.257 0.000 1.121 19 N HN 0.409 nan 8.380 nan 0.000 0.466 20 V N 2.606 122.427 119.914 -0.155 0.000 2.540 20 V HA 0.388 4.508 4.120 0.000 0.000 0.302 20 V C -1.021 174.933 176.094 -0.232 0.000 1.035 20 V CA -0.768 61.495 62.300 -0.062 0.000 0.873 20 V CB 0.775 32.663 31.823 0.108 0.000 0.992 20 V HN 0.505 nan 8.190 nan 0.000 0.428 21 Y N 3.548 123.945 120.300 0.162 0.000 2.328 21 Y HA 0.671 5.221 4.550 0.000 0.000 0.337 21 Y C 0.186 176.147 175.900 0.102 0.000 0.966 21 Y CA -0.915 57.269 58.100 0.140 0.000 1.136 21 Y CB 2.048 40.558 38.460 0.082 0.000 1.170 21 Y HN 0.572 nan 8.280 nan 0.000 0.470 22 V N 0.029 120.064 119.914 0.202 0.000 2.864 22 V HA 0.620 4.740 4.120 0.000 0.000 0.314 22 V C -0.728 175.422 176.094 0.093 0.000 1.073 22 V CA -1.154 61.214 62.300 0.112 0.000 0.956 22 V CB 2.030 33.884 31.823 0.051 0.000 1.023 22 V HN 0.641 nan 8.190 nan 0.000 0.435 23 N N 2.755 121.491 118.700 0.060 0.000 2.455 23 N HA 0.625 5.365 4.740 0.000 0.000 0.280 23 N C -0.889 174.634 175.510 0.022 0.000 1.055 23 N CA -0.205 52.874 53.050 0.048 0.000 0.961 23 N CB 1.790 40.300 38.487 0.038 0.000 1.121 23 N HN 0.701 nan 8.380 nan 0.000 0.476 24 L N 1.106 122.344 121.223 0.024 0.000 2.329 24 L HA 0.527 4.867 4.340 0.000 0.000 0.279 24 L C 0.637 177.515 176.870 0.013 0.000 1.014 24 L CA -1.277 53.566 54.840 0.006 0.000 0.814 24 L CB 1.455 43.517 42.059 0.005 0.000 1.257 24 L HN 0.448 nan 8.230 nan 0.000 0.424 25 A N 4.053 126.874 122.820 0.001 0.000 2.563 25 A HA 0.125 4.445 4.320 0.000 0.000 0.256 25 A C -1.630 175.973 177.584 0.031 0.000 1.056 25 A CA -0.589 51.456 52.037 0.013 0.000 0.775 25 A CB -0.390 18.616 19.000 0.009 0.000 0.973 25 A HN 0.638 nan 8.150 nan 0.000 0.516 26 P HA -0.004 nan 4.420 nan 0.000 0.222 26 P C -0.152 177.177 177.300 0.048 0.000 1.147 26 P CA 0.915 64.039 63.100 0.041 0.000 0.790 26 P CB 0.206 31.925 31.700 0.033 0.000 0.780 27 V N 0.079 120.021 119.914 0.045 0.000 2.524 27 V HA 0.222 4.342 4.120 0.000 0.000 0.297 27 V C -0.564 175.562 176.094 0.053 0.000 1.035 27 V CA -0.728 61.600 62.300 0.047 0.000 0.867 27 V CB 2.591 34.433 31.823 0.032 0.000 1.004 27 V HN -0.339 nan 8.190 nan 0.000 0.426 28 V N 4.210 124.168 119.914 0.073 0.000 2.604 28 V HA 0.609 4.729 4.120 0.000 0.000 0.305 28 V C -0.012 176.114 176.094 0.054 0.000 1.043 28 V CA -0.861 61.490 62.300 0.084 0.000 0.888 28 V CB 1.909 33.830 31.823 0.163 0.000 0.995 28 V HN 0.755 nan 8.190 nan 0.000 0.429 29 N N 1.046 119.768 118.700 0.036 0.000 2.476 29 N HA 0.487 5.227 4.740 0.000 0.000 0.287 29 N C -0.481 175.027 175.510 -0.003 0.000 1.262 29 N CA -0.483 52.572 53.050 0.008 0.000 0.980 29 N CB 1.752 40.239 38.487 -0.000 0.000 1.163 29 N HN 0.450 nan 8.380 nan 0.000 0.592 30 V N 0.700 120.598 119.914 -0.026 0.000 2.585 30 V HA 0.229 4.349 4.120 0.000 0.000 0.296 30 V C 1.357 177.444 176.094 -0.013 0.000 1.035 30 V CA 1.201 63.478 62.300 -0.038 0.000 1.084 30 V CB 0.218 32.009 31.823 -0.053 0.000 0.953 30 V HN 0.987 nan 8.190 nan 0.000 0.483 31 G N 4.009 112.809 108.800 -0.000 0.000 2.179 31 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 31 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 31 G C 0.116 175.040 174.900 0.040 0.000 0.977 31 G CA 0.345 45.457 45.100 0.020 0.000 0.641 31 G HN 0.662 nan 8.290 nan 0.000 0.533 32 Q N -0.065 119.766 119.800 0.052 0.000 2.214 32 Q HA 0.573 4.913 4.340 0.000 0.000 0.251 32 Q C 0.150 176.213 176.000 0.104 0.000 0.936 32 Q CA -0.588 55.254 55.803 0.066 0.000 0.894 32 Q CB 0.738 29.509 28.738 0.055 0.000 1.252 32 Q HN 0.429 nan 8.270 nan 0.000 0.448 33 N N 0.514 119.276 118.700 0.102 0.000 2.514 33 N HA 0.264 5.004 4.740 0.000 0.000 0.277 33 N C -1.405 174.153 175.510 0.080 0.000 1.126 33 N CA -0.404 52.719 53.050 0.123 0.000 0.978 33 N CB 0.592 39.177 38.487 0.162 0.000 1.106 33 N HN 0.268 nan 8.380 nan 0.000 0.461 34 L N 4.099 125.358 121.223 0.060 0.000 2.259 34 L HA 0.362 4.702 4.340 0.000 0.000 0.288 34 L C -1.151 175.632 176.870 -0.145 0.000 1.051 34 L CA -0.499 54.326 54.840 -0.025 0.000 0.824 34 L CB 0.610 42.621 42.059 -0.080 0.000 1.206 34 L HN 0.256 nan 8.230 nan 0.000 0.429 35 V N 6.055 125.857 119.914 -0.187 0.000 2.406 35 V HA 0.291 4.411 4.120 0.000 0.000 0.272 35 V C -0.041 175.874 176.094 -0.299 0.000 1.043 35 V CA -0.638 61.439 62.300 -0.371 0.000 0.915 35 V CB 1.352 32.895 31.823 -0.466 0.000 0.988 35 V HN 0.465 nan 8.190 nan 0.000 0.466 36 V N 3.512 123.225 119.914 -0.336 0.000 2.277 36 V HA 0.292 4.412 4.120 0.000 0.000 0.269 36 V C 0.056 175.990 176.094 -0.267 0.000 1.036 36 V CA -0.584 61.567 62.300 -0.248 0.000 0.821 36 V CB 0.987 32.676 31.823 -0.224 0.000 1.052 36 V HN 0.807 nan 8.190 nan 0.000 0.462 37 D N 3.855 124.122 120.400 -0.222 0.000 2.336 37 D HA 0.265 4.905 4.640 0.000 0.000 0.249 37 D C 0.616 176.813 176.300 -0.171 0.000 1.213 37 D CA 0.022 53.900 54.000 -0.204 0.000 0.870 37 D CB 1.613 42.320 40.800 -0.156 0.000 1.076 37 D HN 0.441 nan 8.370 nan 0.000 0.483 38 L N 2.736 123.838 121.223 -0.202 0.000 2.567 38 L HA -0.015 4.325 4.340 0.000 0.000 0.225 38 L C 2.263 178.994 176.870 -0.232 0.000 1.119 38 L CA 0.142 54.874 54.840 -0.179 0.000 0.871 38 L CB 0.003 41.966 42.059 -0.159 0.000 1.036 38 L HN 0.351 nan 8.230 nan 0.000 0.459 39 S N -2.484 113.063 115.700 -0.255 0.000 2.603 39 S HA -0.102 4.368 4.470 0.000 0.000 0.229 39 S C 1.611 175.971 174.600 -0.401 0.000 0.972 39 S CA 1.249 59.266 58.200 -0.305 0.000 0.935 39 S CB -0.212 62.861 63.200 -0.212 0.000 0.769 39 S HN 0.304 nan 8.310 nan 0.000 0.536 40 T N 0.332 114.723 114.554 -0.272 0.000 3.010 40 T HA 0.282 4.632 4.350 0.000 0.000 0.257 40 T C 1.377 176.076 174.700 -0.001 0.000 1.020 40 T CA -0.084 61.988 62.100 -0.048 0.000 0.938 40 T CB 0.155 69.019 68.868 -0.006 0.000 1.049 40 T HN 0.331 nan 8.240 nan 0.000 0.522 41 Q N -0.127 119.542 119.800 -0.218 0.000 2.477 41 Q HA 0.391 4.731 4.340 0.000 0.000 0.252 41 Q C 0.293 176.165 176.000 -0.212 0.000 0.869 41 Q CA 0.375 56.131 55.803 -0.078 0.000 0.969 41 Q CB 1.372 30.075 28.738 -0.058 0.000 1.144 41 Q HN 0.435 nan 8.270 nan 0.000 0.577 42 I N 1.561 121.830 120.570 -0.503 0.000 2.330 42 I HA 0.337 4.507 4.170 0.000 0.000 0.289 42 I C -1.072 174.701 176.117 -0.574 0.000 1.001 42 I CA -0.540 60.413 61.300 -0.579 0.000 1.193 42 I CB 0.786 38.252 38.000 -0.891 0.000 1.345 42 I HN -0.179 nan 8.210 nan 0.000 0.461 43 F N 4.802 124.669 119.950 -0.139 0.000 2.540 43 F HA 0.611 5.138 4.527 0.000 0.000 0.317 43 F C 0.000 175.756 175.800 -0.074 0.000 1.104 43 F CA -0.590 57.398 58.000 -0.021 0.000 0.913 43 F CB 1.677 40.694 39.000 0.028 0.000 1.170 43 F HN 0.352 nan 8.300 nan 0.000 0.450 44 c N 1.619 120.295 118.600 0.128 0.000 3.108 44 c HA 0.784 5.354 4.570 0.000 0.000 0.321 44 c C -0.759 173.335 174.090 0.007 0.000 1.357 44 c CA -0.684 55.512 56.329 -0.222 0.000 1.562 44 c CB 2.378 44.481 42.510 -0.678 0.000 2.003 44 c HN 0.983 nan 8.230 nan 0.000 0.460 45 H N -0.169 118.751 119.070 -0.249 0.000 2.990 45 H HA 0.430 4.986 4.556 0.000 0.000 0.336 45 H C -1.646 173.691 175.328 0.014 0.000 1.306 45 H CA -0.485 55.568 56.048 0.008 0.000 1.118 45 H CB 0.947 30.710 29.762 0.002 0.000 1.856 45 H HN 0.567 nan 8.280 nan 0.000 0.538 46 N N 0.715 119.619 118.700 0.340 0.000 2.458 46 N HA 0.002 4.742 4.740 0.000 0.000 0.270 46 N C 0.225 175.846 175.510 0.186 0.000 1.102 46 N CA 0.102 53.314 53.050 0.270 0.000 0.967 46 N CB 0.975 39.589 38.487 0.211 0.000 1.078 46 N HN 0.545 nan 8.380 nan 0.000 0.471 47 D N 2.375 122.784 120.400 0.016 0.000 2.162 47 D HA -0.106 4.534 4.640 0.000 0.000 0.203 47 D C -0.232 175.702 176.300 -0.610 0.000 0.967 47 D CA 1.397 55.214 54.000 -0.306 0.000 0.840 47 D CB 0.303 40.786 40.800 -0.528 0.000 0.972 47 D HN 0.598 nan 8.370 nan 0.000 0.482 48 Y N -0.152 120.182 120.300 0.057 0.000 2.658 48 Y HA 0.235 4.785 4.550 0.000 0.000 0.362 48 Y C -1.741 174.169 175.900 0.016 0.000 1.017 48 Y CA -1.703 56.404 58.100 0.012 0.000 1.134 48 Y CB 1.565 39.995 38.460 -0.050 0.000 1.144 48 Y HN -0.077 nan 8.280 nan 0.000 0.655 49 P HA -0.116 nan 4.420 nan 0.000 0.221 49 P C 0.549 177.900 177.300 0.085 0.000 1.150 49 P CA 1.258 64.415 63.100 0.096 0.000 0.800 49 P CB 0.500 32.250 31.700 0.084 0.000 0.787 50 E N -0.591 119.665 120.200 0.094 0.000 2.338 50 E HA -0.065 4.285 4.350 0.000 0.000 0.197 50 E C 1.159 177.801 176.600 0.070 0.000 1.007 50 E CA 1.522 57.966 56.400 0.073 0.000 0.849 50 E CB -0.645 29.096 29.700 0.069 0.000 0.774 50 E HN 0.369 nan 8.360 nan 0.000 0.506 51 T N -1.646 112.956 114.554 0.081 0.000 2.992 51 T HA 0.321 4.671 4.350 0.000 0.000 0.255 51 T C 0.580 175.332 174.700 0.087 0.000 0.938 51 T CA -0.263 61.883 62.100 0.077 0.000 0.895 51 T CB 0.604 69.510 68.868 0.065 0.000 1.221 51 T HN -0.084 nan 8.240 nan 0.000 0.512 52 I N 1.717 122.331 120.570 0.074 0.000 2.474 52 I HA 0.441 4.611 4.170 0.000 0.000 0.294 52 I C -0.612 175.504 176.117 -0.000 0.000 1.005 52 I CA -0.804 60.528 61.300 0.053 0.000 1.113 52 I CB 2.197 40.213 38.000 0.026 0.000 1.289 52 I HN -0.148 nan 8.210 nan 0.000 0.436 53 T N 4.010 118.512 114.554 -0.086 0.000 2.749 53 T HA 0.238 4.588 4.350 0.000 0.000 0.287 53 T C -0.571 173.843 174.700 -0.478 0.000 0.970 53 T CA -0.388 61.567 62.100 -0.242 0.000 0.980 53 T CB 0.539 69.251 68.868 -0.260 0.000 0.924 53 T HN 0.385 nan 8.240 nan 0.000 0.456 54 D N 2.367 122.585 120.400 -0.304 0.000 2.177 54 D HA 0.302 4.942 4.640 0.000 0.000 0.247 54 D C -0.722 175.407 176.300 -0.285 0.000 1.063 54 D CA -0.004 53.813 54.000 -0.305 0.000 0.867 54 D CB 1.028 41.727 40.800 -0.168 0.000 1.168 54 D HN 0.525 nan 8.370 nan 0.000 0.445 55 Y N 0.560 120.810 120.300 -0.082 0.000 2.331 55 Y HA 0.443 4.993 4.550 0.000 0.000 0.334 55 Y C -0.173 175.682 175.900 -0.075 0.000 0.960 55 Y CA -0.987 57.105 58.100 -0.013 0.000 1.130 55 Y CB 1.779 40.237 38.460 -0.004 0.000 1.164 55 Y HN -0.037 nan 8.280 nan 0.000 0.458 56 V N 3.142 123.196 119.914 0.232 0.000 2.531 56 V HA 0.435 4.555 4.120 0.000 0.000 0.301 56 V C -0.165 176.144 176.094 0.358 0.000 1.034 56 V CA -0.571 61.838 62.300 0.183 0.000 0.865 56 V CB 2.006 33.922 31.823 0.155 0.000 0.995 56 V HN 0.773 nan 8.190 nan 0.000 0.424 57 T N 4.404 119.101 114.554 0.238 0.000 2.940 57 T HA 0.615 4.965 4.350 0.000 0.000 0.288 57 T C -0.735 174.000 174.700 0.060 0.000 1.033 57 T CA -0.343 61.816 62.100 0.098 0.000 1.033 57 T CB 1.465 70.354 68.868 0.036 0.000 1.079 57 T HN 0.547 nan 8.240 nan 0.000 0.496 58 L N 3.539 124.516 121.223 -0.411 0.000 2.287 58 L HA 0.424 4.764 4.340 0.000 0.000 0.280 58 L C 1.354 178.145 176.870 -0.132 0.000 1.055 58 L CA 0.071 54.795 54.840 -0.193 0.000 0.863 58 L CB 0.638 42.398 42.059 -0.499 0.000 1.245 58 L HN 0.625 nan 8.230 nan 0.000 0.432 59 Q N 2.694 122.511 119.800 0.028 0.000 2.123 59 Q HA -0.034 4.306 4.340 0.000 0.000 0.199 59 Q C 0.083 176.092 176.000 0.015 0.000 0.966 59 Q CA 0.931 56.738 55.803 0.007 0.000 0.845 59 Q CB 0.398 29.168 28.738 0.054 0.000 0.907 59 Q HN 0.727 nan 8.270 nan 0.000 0.439 60 R N -1.580 118.963 120.500 0.071 0.000 2.563 60 R HA 0.432 4.772 4.340 0.000 0.000 0.262 60 R C -1.502 174.888 176.300 0.151 0.000 1.128 60 R CA 0.056 56.200 56.100 0.073 0.000 0.969 60 R CB 1.494 31.826 30.300 0.053 0.000 1.251 60 R HN 0.093 nan 8.270 nan 0.000 0.442 61 G N 1.432 110.340 108.800 0.181 0.000 2.470 61 G HA2 0.580 4.540 3.960 0.000 0.000 0.320 61 G HA3 0.580 4.540 3.960 0.000 0.000 0.320 61 G C -1.222 173.719 174.900 0.069 0.000 1.245 61 G CA -0.478 44.837 45.100 0.359 0.000 0.935 61 G HN 0.482 nan 8.290 nan 0.000 0.476 62 S N -0.352 115.387 115.700 0.065 0.000 2.526 62 S HA 0.803 5.273 4.470 0.000 0.000 0.293 62 S C 0.018 174.466 174.600 -0.253 0.000 1.092 62 S CA -0.476 57.581 58.200 -0.238 0.000 0.980 62 S CB 1.945 65.044 63.200 -0.169 0.000 1.048 62 S HN 1.135 nan 8.310 nan 0.000 0.483 63 A N 2.007 124.489 122.820 -0.563 0.000 2.320 63 A HA 0.905 5.225 4.320 0.000 0.000 0.334 63 A C -1.508 175.774 177.584 -0.502 0.000 1.147 63 A CA -0.465 51.376 52.037 -0.327 0.000 0.820 63 A CB 0.552 19.352 19.000 -0.333 0.000 1.218 63 A HN 0.773 nan 8.150 nan 0.000 0.482 64 Y N -0.484 119.823 120.300 0.012 0.000 2.638 64 Y HA 0.507 5.057 4.550 0.000 0.000 0.335 64 Y C 1.214 177.130 175.900 0.027 0.000 1.155 64 Y CA 0.150 58.252 58.100 0.004 0.000 1.046 64 Y CB 1.622 40.071 38.460 -0.019 0.000 1.303 64 Y HN 1.390 nan 8.280 nan 0.000 0.460 65 G N 1.187 110.122 108.800 0.224 0.000 2.700 65 G HA2 -0.400 3.560 3.960 0.000 0.000 0.350 65 G HA3 -0.400 3.560 3.960 0.000 0.000 0.350 65 G C 1.437 176.421 174.900 0.141 0.000 1.250 65 G CA 1.155 46.346 45.100 0.152 0.000 0.978 65 G HN 1.447 nan 8.290 nan 0.000 0.551 66 G N -0.863 108.031 108.800 0.156 0.000 2.422 66 G HA2 0.048 4.008 3.960 0.000 0.000 0.218 66 G HA3 0.048 4.008 3.960 0.000 0.000 0.218 66 G C 1.862 176.952 174.900 0.317 0.000 1.146 66 G CA 2.344 47.570 45.100 0.210 0.000 0.769 66 G HN 1.071 nan 8.290 nan 0.000 0.547 67 V N 0.686 120.739 119.914 0.232 0.000 2.261 67 V HA -0.130 3.990 4.120 0.000 0.000 0.246 67 V C 2.661 178.896 176.094 0.234 0.000 1.047 67 V CA 1.620 64.060 62.300 0.233 0.000 1.015 67 V CB -0.554 31.329 31.823 0.099 0.000 0.642 67 V HN 0.349 nan 8.190 nan 0.000 0.446 68 L N -0.056 121.234 121.223 0.113 0.000 2.127 68 L HA -0.139 4.201 4.340 0.000 0.000 0.211 68 L C 2.359 179.263 176.870 0.057 0.000 1.089 68 L CA 2.148 57.008 54.840 0.032 0.000 0.757 68 L CB -0.381 41.657 42.059 -0.035 0.000 0.899 68 L HN 0.297 nan 8.230 nan 0.000 0.434 69 S N 0.067 115.822 115.700 0.091 0.000 2.387 69 S HA 0.061 4.531 4.470 0.000 0.000 0.221 69 S C 0.987 175.614 174.600 0.045 0.000 1.041 69 S CA 0.893 59.129 58.200 0.060 0.000 0.959 69 S CB -0.196 63.038 63.200 0.057 0.000 0.843 69 S HN 0.745 nan 8.310 nan 0.000 0.488 70 N N -0.345 118.393 118.700 0.063 0.000 2.536 70 N HA 0.293 5.033 4.740 0.000 0.000 0.286 70 N C -1.268 174.019 175.510 -0.372 0.000 1.577 70 N CA -0.128 52.853 53.050 -0.113 0.000 0.883 70 N CB 0.335 38.749 38.487 -0.122 0.000 1.390 70 N HN 0.214 nan 8.380 nan 0.000 0.491 71 F N 0.698 120.668 119.950 0.034 0.000 2.628 71 F HA 0.425 4.952 4.527 0.000 0.000 0.309 71 F C -0.226 175.603 175.800 0.048 0.000 1.108 71 F CA -0.795 57.233 58.000 0.046 0.000 0.971 71 F CB 2.218 41.258 39.000 0.067 0.000 1.279 71 F HN 0.034 nan 8.300 nan 0.000 0.441 72 S N 1.509 117.379 115.700 0.283 0.000 2.570 72 S HA 1.007 5.477 4.470 0.000 0.000 0.286 72 S C -0.594 174.136 174.600 0.217 0.000 1.099 72 S CA 0.173 58.489 58.200 0.193 0.000 0.913 72 S CB 2.170 65.435 63.200 0.110 0.000 1.085 72 S HN 1.433 nan 8.310 nan 0.000 0.480 73 G N 1.057 109.976 108.800 0.198 0.000 2.356 73 G HA2 0.539 4.499 3.960 0.000 0.000 0.281 73 G HA3 0.539 4.499 3.960 0.000 0.000 0.281 73 G C -0.851 174.181 174.900 0.221 0.000 1.246 73 G CA 0.047 45.268 45.100 0.203 0.000 0.889 73 G HN 1.558 nan 8.290 nan 0.000 0.486 74 T N -2.626 112.058 114.554 0.218 0.000 2.906 74 T HA 0.714 5.064 4.350 0.000 0.000 0.295 74 T C -1.028 173.786 174.700 0.191 0.000 1.061 74 T CA -0.578 61.642 62.100 0.201 0.000 1.000 74 T CB 1.907 70.827 68.868 0.087 0.000 1.103 74 T HN 1.638 nan 8.240 nan 0.000 0.486 75 V N 1.492 121.516 119.914 0.184 0.000 2.398 75 V HA 0.617 4.737 4.120 0.000 0.000 0.286 75 V C -0.270 175.930 176.094 0.177 0.000 1.026 75 V CA -0.823 61.533 62.300 0.094 0.000 0.868 75 V CB 1.133 32.987 31.823 0.053 0.000 0.982 75 V HN 1.008 nan 8.190 nan 0.000 0.443 76 K N 6.000 126.498 120.400 0.163 0.000 2.264 76 K HA 0.343 4.663 4.320 0.000 0.000 0.277 76 K C -1.675 175.003 176.600 0.129 0.000 1.067 76 K CA -0.540 55.828 56.287 0.136 0.000 0.900 76 K CB 0.715 33.325 32.500 0.184 0.000 1.124 76 K HN 0.759 nan 8.250 nan 0.000 0.469 77 Y N 3.519 123.868 120.300 0.081 0.000 2.328 77 Y HA 0.167 4.717 4.550 0.000 0.000 0.333 77 Y C 0.063 175.978 175.900 0.024 0.000 0.958 77 Y CA -0.269 57.832 58.100 0.001 0.000 1.167 77 Y CB 1.448 39.920 38.460 0.021 0.000 1.151 77 Y HN 0.827 nan 8.280 nan 0.000 0.470 78 S N 4.402 119.753 115.700 -0.582 0.000 3.631 78 S HA -0.209 4.261 4.470 0.000 0.000 0.366 78 S C 1.110 175.622 174.600 -0.146 0.000 0.993 78 S CA 1.638 59.618 58.200 -0.367 0.000 1.167 78 S CB -1.711 61.285 63.200 -0.340 0.000 0.909 78 S HN 2.275 nan 8.310 nan 0.000 0.478 79 G N -0.943 107.788 108.800 -0.115 0.000 2.168 79 G HA2 -0.264 3.696 3.960 0.000 0.000 0.263 79 G HA3 -0.264 3.696 3.960 0.000 0.000 0.263 79 G C 0.049 174.902 174.900 -0.078 0.000 0.977 79 G CA 0.596 45.647 45.100 -0.082 0.000 0.659 79 G HN 1.454 nan 8.290 nan 0.000 0.533 80 S N -0.345 115.325 115.700 -0.050 0.000 2.532 80 S HA 0.700 5.170 4.470 0.000 0.000 0.299 80 S C 0.121 174.549 174.600 -0.286 0.000 1.105 80 S CA -0.078 58.019 58.200 -0.171 0.000 1.018 80 S CB 1.658 64.783 63.200 -0.125 0.000 1.021 80 S HN 0.459 nan 8.310 nan 0.000 0.483 81 S N 2.770 118.223 115.700 -0.412 0.000 2.562 81 S HA 0.639 5.109 4.470 0.000 0.000 0.275 81 S C -1.297 172.905 174.600 -0.663 0.000 1.281 81 S CA -0.280 57.698 58.200 -0.370 0.000 1.045 81 S CB 0.271 63.316 63.200 -0.259 0.000 0.962 81 S HN 0.591 nan 8.310 nan 0.000 0.503 82 Y N 0.523 120.843 120.300 0.035 0.000 2.581 82 Y HA 0.442 4.992 4.550 0.000 0.000 0.345 82 Y C -2.515 173.432 175.900 0.077 0.000 1.036 82 Y CA -2.687 55.441 58.100 0.047 0.000 1.042 82 Y CB 0.466 38.958 38.460 0.053 0.000 1.289 82 Y HN 0.420 nan 8.280 nan 0.000 0.471 83 P HA -0.051 nan 4.420 nan 0.000 0.266 83 P C -1.083 176.369 177.300 0.253 0.000 1.186 83 P CA 0.584 63.785 63.100 0.169 0.000 0.767 83 P CB 0.333 32.099 31.700 0.110 0.000 0.820 84 F N 3.722 123.711 119.950 0.064 0.000 2.579 84 F HA 0.447 4.974 4.527 0.000 0.000 0.325 84 F C -2.627 173.189 175.800 0.027 0.000 1.162 84 F CA -2.844 55.184 58.000 0.046 0.000 0.946 84 F CB 1.312 40.343 39.000 0.052 0.000 1.211 84 F HN 0.185 nan 8.300 nan 0.000 0.447 85 P HA 0.121 nan 4.420 nan 0.000 0.266 85 P C -0.401 176.780 177.300 -0.198 0.000 1.195 85 P CA 0.093 62.803 63.100 -0.649 0.000 0.768 85 P CB 0.556 31.982 31.700 -0.457 0.000 0.838 86 T N -1.283 113.222 114.554 -0.082 0.000 2.802 86 T HA 0.251 4.601 4.350 0.000 0.000 0.305 86 T C 0.946 175.636 174.700 -0.017 0.000 1.053 86 T CA 0.340 62.456 62.100 0.027 0.000 1.058 86 T CB 0.241 69.147 68.868 0.064 0.000 0.988 86 T HN 0.539 nan 8.240 nan 0.000 0.539 87 T N -3.227 111.330 114.554 0.005 0.000 3.087 87 T HA 0.418 4.768 4.350 0.000 0.000 0.283 87 T C 0.436 175.130 174.700 -0.009 0.000 0.956 87 T CA 0.142 62.240 62.100 -0.005 0.000 0.894 87 T CB -0.232 68.641 68.868 0.007 0.000 1.160 87 T HN 1.208 nan 8.240 nan 0.000 0.532 88 S N 0.155 115.841 115.700 -0.023 0.000 2.615 88 S HA 0.483 4.953 4.470 0.000 0.000 0.268 88 S C -1.445 173.101 174.600 -0.091 0.000 1.146 88 S CA -1.001 57.173 58.200 -0.042 0.000 0.818 88 S CB 1.682 64.866 63.200 -0.028 0.000 1.111 88 S HN 0.436 nan 8.310 nan 0.000 0.465 89 E N 0.843 120.989 120.200 -0.091 0.000 2.338 89 E HA 0.377 4.727 4.350 0.000 0.000 0.272 89 E C -0.126 176.348 176.600 -0.210 0.000 1.029 89 E CA -0.310 56.012 56.400 -0.130 0.000 0.872 89 E CB 0.869 30.523 29.700 -0.078 0.000 1.015 89 E HN 0.600 nan 8.360 nan 0.000 0.417 90 T N 4.484 118.839 114.554 -0.332 0.000 2.855 90 T HA 0.150 4.500 4.350 0.000 0.000 0.314 90 T C -2.180 172.415 174.700 -0.174 0.000 1.077 90 T CA -1.082 60.765 62.100 -0.422 0.000 1.095 90 T CB 0.554 69.054 68.868 -0.613 0.000 0.987 90 T HN 0.492 nan 8.240 nan 0.000 0.546 91 P HA 0.262 nan 4.420 nan 0.000 0.276 91 P C -0.641 176.722 177.300 0.104 0.000 1.261 91 P CA -0.687 62.430 63.100 0.029 0.000 0.800 91 P CB 0.380 32.121 31.700 0.069 0.000 1.066 92 R N -0.359 120.194 120.500 0.088 0.000 2.643 92 R HA 0.427 4.767 4.340 0.000 0.000 0.270 92 R C -1.032 175.407 176.300 0.232 0.000 1.061 92 R CA -0.509 55.680 56.100 0.148 0.000 1.107 92 R CB -0.089 30.235 30.300 0.040 0.000 0.999 92 R HN 0.172 nan 8.270 nan 0.000 0.460 93 V N 3.997 124.108 119.914 0.329 0.000 2.540 93 V HA 0.234 4.354 4.120 0.000 0.000 0.302 93 V C -0.391 175.896 176.094 0.321 0.000 1.035 93 V CA -0.907 61.550 62.300 0.262 0.000 0.873 93 V CB 1.799 33.749 31.823 0.212 0.000 0.992 93 V HN 0.694 nan 8.190 nan 0.000 0.428 94 V N 6.358 126.387 119.914 0.192 0.000 2.432 94 V HA 0.543 4.663 4.120 0.000 0.000 0.275 94 V C -1.253 174.880 176.094 0.065 0.000 1.043 94 V CA -0.009 62.419 62.300 0.214 0.000 0.925 94 V CB 0.964 32.908 31.823 0.201 0.000 0.985 94 V HN 0.710 nan 8.190 nan 0.000 0.466 95 Y N 6.326 126.671 120.300 0.076 0.000 2.369 95 Y HA 0.462 5.012 4.550 0.000 0.000 0.337 95 Y C 0.991 176.931 175.900 0.067 0.000 0.961 95 Y CA -0.693 57.469 58.100 0.103 0.000 1.186 95 Y CB 1.290 39.862 38.460 0.188 0.000 1.139 95 Y HN 0.824 nan 8.280 nan 0.000 0.494 96 N N 1.769 120.560 118.700 0.152 0.000 2.696 96 N HA 0.377 5.117 4.740 0.000 0.000 0.308 96 N C -0.933 174.641 175.510 0.106 0.000 1.915 96 N CA -0.331 52.783 53.050 0.106 0.000 0.906 96 N CB 1.233 39.756 38.487 0.060 0.000 1.284 96 N HN 0.344 nan 8.380 nan 0.000 0.488 97 S N 0.040 115.830 115.700 0.150 0.000 2.580 97 S HA 0.254 4.724 4.470 0.000 0.000 0.281 97 S C -0.142 174.547 174.600 0.149 0.000 1.129 97 S CA -0.619 57.653 58.200 0.120 0.000 0.862 97 S CB 1.827 65.083 63.200 0.093 0.000 1.090 97 S HN 0.418 nan 8.310 nan 0.000 0.451 98 R N 0.764 121.300 120.500 0.060 0.000 2.254 98 R HA 0.159 4.499 4.340 0.000 0.000 0.195 98 R C 0.060 176.282 176.300 -0.129 0.000 0.957 98 R CA 0.457 56.528 56.100 -0.048 0.000 1.024 98 R CB 0.075 30.315 30.300 -0.100 0.000 0.952 98 R HN 0.583 nan 8.270 nan 0.000 0.484 99 T N 1.633 116.176 114.554 -0.018 0.000 2.814 99 T HA 0.024 4.374 4.350 0.000 0.000 0.297 99 T C -0.437 174.308 174.700 0.075 0.000 0.956 99 T CA -0.163 61.926 62.100 -0.018 0.000 1.123 99 T CB 0.818 69.684 68.868 -0.005 0.000 0.902 99 T HN 0.048 nan 8.240 nan 0.000 0.528 100 D N 3.630 124.068 120.400 0.062 0.000 2.531 100 D HA 0.020 4.660 4.640 0.000 0.000 0.239 100 D C 0.255 176.697 176.300 0.237 0.000 1.144 100 D CA 0.870 54.985 54.000 0.191 0.000 0.869 100 D CB 0.582 41.450 40.800 0.114 0.000 1.160 100 D HN 0.362 nan 8.370 nan 0.000 0.484 101 K N 3.493 124.116 120.400 0.372 0.000 2.426 101 K HA 0.405 4.725 4.320 0.000 0.000 0.251 101 K C -2.987 173.894 176.600 0.468 0.000 0.941 101 K CA -2.039 54.471 56.287 0.373 0.000 0.808 101 K CB 2.107 34.743 32.500 0.227 0.000 1.265 101 K HN -0.051 nan 8.250 nan 0.000 0.432 102 P HA -0.106 nan 4.420 nan 0.000 0.261 102 P C -0.891 176.529 177.300 0.200 0.000 1.173 102 P CA 0.165 63.320 63.100 0.092 0.000 0.760 102 P CB 0.171 31.886 31.700 0.025 0.000 0.783 103 W N 7.725 128.959 121.300 -0.111 0.000 2.546 103 W HA 0.192 4.852 4.660 0.000 0.000 0.323 103 W C -2.311 174.138 176.519 -0.116 0.000 1.272 103 W CA -2.631 54.699 57.345 -0.025 0.000 1.404 103 W CB 0.890 30.222 29.460 -0.213 0.000 1.411 103 W HN 0.340 nan 8.180 nan 0.000 0.480 104 P HA 0.101 nan 4.420 nan 0.000 0.219 104 P C -0.712 176.260 177.300 -0.548 0.000 1.832 104 P CA 0.203 63.049 63.100 -0.424 0.000 1.014 104 P CB 0.499 31.954 31.700 -0.408 0.000 1.939 105 V N 1.514 121.082 119.914 -0.577 0.000 2.680 105 V HA 0.862 4.982 4.120 0.000 0.000 0.309 105 V C -0.039 175.866 176.094 -0.316 0.000 1.052 105 V CA -0.816 61.202 62.300 -0.470 0.000 0.908 105 V CB 2.018 33.368 31.823 -0.787 0.000 1.001 105 V HN 0.472 nan 8.190 nan 0.000 0.431 106 A N 4.486 127.177 122.820 -0.214 0.000 2.513 106 A HA 0.780 5.100 4.320 0.000 0.000 0.296 106 A C -1.904 175.545 177.584 -0.225 0.000 1.052 106 A CA -0.450 51.447 52.037 -0.233 0.000 0.714 106 A CB 1.293 20.169 19.000 -0.207 0.000 1.279 106 A HN 0.546 nan 8.150 nan 0.000 0.397 107 L N 2.093 123.099 121.223 -0.360 0.000 2.289 107 L HA 0.461 4.801 4.340 0.000 0.000 0.285 107 L C -0.951 175.706 176.870 -0.355 0.000 1.049 107 L CA -0.359 54.274 54.840 -0.344 0.000 0.804 107 L CB 0.255 42.034 42.059 -0.467 0.000 1.195 107 L HN 0.639 nan 8.230 nan 0.000 0.428 108 Y N 4.513 124.747 120.300 -0.110 0.000 2.717 108 Y HA 0.495 5.045 4.550 0.000 0.000 0.329 108 Y C -0.219 175.681 175.900 0.001 0.000 1.017 108 Y CA -0.400 57.671 58.100 -0.049 0.000 1.275 108 Y CB 0.680 39.121 38.460 -0.031 0.000 1.109 108 Y HN 0.341 nan 8.280 nan 0.000 0.511 109 L N 3.701 124.961 121.223 0.062 0.000 2.287 109 L HA 0.612 4.952 4.340 0.000 0.000 0.287 109 L C -0.243 176.801 176.870 0.290 0.000 1.022 109 L CA -0.601 54.309 54.840 0.116 0.000 0.814 109 L CB 1.506 43.468 42.059 -0.162 0.000 1.217 109 L HN 0.415 nan 8.230 nan 0.000 0.420 110 T N 1.812 116.579 114.554 0.356 0.000 2.770 110 T HA 0.451 4.801 4.350 0.000 0.000 0.283 110 T C -2.643 172.204 174.700 0.246 0.000 0.988 110 T CA -1.866 60.401 62.100 0.278 0.000 0.957 110 T CB 1.468 70.426 68.868 0.149 0.000 0.930 110 T HN 0.262 nan 8.240 nan 0.000 0.443 111 P HA 0.239 nan 4.420 nan 0.000 0.275 111 P C -0.045 177.150 177.300 -0.175 0.000 1.228 111 P CA -0.510 62.340 63.100 -0.415 0.000 0.786 111 P CB 0.719 32.086 31.700 -0.555 0.000 0.927 112 V N 0.071 119.875 119.914 -0.183 0.000 2.509 112 V HA 0.235 4.355 4.120 0.000 0.000 0.284 112 V C 1.679 177.715 176.094 -0.097 0.000 1.047 112 V CA 0.176 62.420 62.300 -0.093 0.000 0.952 112 V CB 0.443 32.226 31.823 -0.067 0.000 0.988 112 V HN 0.681 nan 8.190 nan 0.000 0.469 113 S N 2.639 118.303 115.700 -0.060 0.000 2.428 113 S HA -0.243 4.227 4.470 0.000 0.000 0.240 113 S C 1.697 176.266 174.600 -0.052 0.000 1.036 113 S CA 1.878 60.045 58.200 -0.053 0.000 1.009 113 S CB -1.045 62.135 63.200 -0.033 0.000 0.803 113 S HN 1.769 nan 8.310 nan 0.000 0.486 114 S N 1.076 116.749 115.700 -0.045 0.000 2.603 114 S HA 0.581 5.051 4.470 0.000 0.000 0.220 114 S C 0.607 175.176 174.600 -0.051 0.000 0.967 114 S CA -0.139 58.041 58.200 -0.034 0.000 0.920 114 S CB -0.493 62.697 63.200 -0.016 0.000 0.773 114 S HN 0.844 nan 8.310 nan 0.000 0.529 115 A N -0.097 122.668 122.820 -0.091 0.000 2.264 115 A HA 0.770 5.090 4.320 0.000 0.000 0.304 115 A C 1.043 178.574 177.584 -0.089 0.000 1.100 115 A CA -0.220 51.745 52.037 -0.120 0.000 0.839 115 A CB 0.589 19.441 19.000 -0.247 0.000 1.121 115 A HN 1.081 nan 8.150 nan 0.000 0.496 116 G N -1.208 107.552 108.800 -0.067 0.000 4.226 116 G HA2 0.298 4.258 3.960 0.000 0.000 0.220 116 G HA3 0.298 4.258 3.960 0.000 0.000 0.220 116 G C 0.560 175.452 174.900 -0.013 0.000 0.817 116 G CA 0.755 45.831 45.100 -0.040 0.000 0.879 116 G HN 1.406 nan 8.290 nan 0.000 0.669 117 G N 0.172 108.970 108.800 -0.003 0.000 2.992 117 G HA2 0.426 4.386 3.960 0.000 0.000 0.201 117 G HA3 0.426 4.386 3.960 0.000 0.000 0.201 117 G C -0.114 174.802 174.900 0.027 0.000 2.057 117 G CA 0.461 45.570 45.100 0.015 0.000 0.800 117 G HN 0.590 nan 8.290 nan 0.000 0.700 118 V N 2.222 122.160 119.914 0.039 0.000 2.221 118 V HA 0.436 4.556 4.120 0.000 0.000 0.258 118 V C 1.493 177.633 176.094 0.077 0.000 1.179 118 V CA 0.051 62.386 62.300 0.059 0.000 1.022 118 V CB 0.060 31.918 31.823 0.058 0.000 1.228 118 V HN 0.724 nan 8.190 nan 0.000 0.487 119 A N 5.219 128.090 122.820 0.087 0.000 1.859 119 A HA -0.079 4.241 4.320 0.000 0.000 0.217 119 A C 0.942 178.660 177.584 0.225 0.000 1.198 119 A CA 1.584 53.701 52.037 0.134 0.000 0.629 119 A CB -0.146 18.926 19.000 0.119 0.000 0.830 119 A HN 0.591 nan 8.150 nan 0.000 0.446 120 I N -0.906 119.797 120.570 0.222 0.000 2.378 120 I HA 0.264 4.434 4.170 0.000 0.000 0.291 120 I C -0.182 176.010 176.117 0.125 0.000 0.992 120 I CA -0.514 60.890 61.300 0.174 0.000 1.154 120 I CB 1.925 40.019 38.000 0.156 0.000 1.315 120 I HN 0.072 nan 8.210 nan 0.000 0.448 121 K N 5.696 126.165 120.400 0.114 0.000 2.316 121 K HA 0.516 4.836 4.320 0.000 0.000 0.289 121 K C 0.019 176.681 176.600 0.104 0.000 1.070 121 K CA -0.270 56.077 56.287 0.099 0.000 0.928 121 K CB 0.748 33.304 32.500 0.092 0.000 1.039 121 K HN 0.679 nan 8.250 nan 0.000 0.480 122 A N 3.456 126.330 122.820 0.091 0.000 2.598 122 A HA 0.294 4.614 4.320 0.000 0.000 0.239 122 A C 1.328 178.979 177.584 0.112 0.000 1.032 122 A CA 1.083 53.177 52.037 0.095 0.000 0.760 122 A CB -0.720 18.324 19.000 0.073 0.000 0.946 122 A HN 1.152 nan 8.150 nan 0.000 0.512 123 G N 1.199 110.088 108.800 0.149 0.000 2.217 123 G HA2 -0.148 3.812 3.960 0.000 0.000 0.246 123 G HA3 -0.148 3.812 3.960 0.000 0.000 0.246 123 G C 0.570 175.635 174.900 0.276 0.000 0.990 123 G CA 0.829 46.039 45.100 0.183 0.000 0.627 123 G HN 2.283 nan 8.290 nan 0.000 0.522 124 S N 0.608 116.451 115.700 0.239 0.000 2.562 124 S HA 0.684 5.154 4.470 0.000 0.000 0.275 124 S C 0.379 175.058 174.600 0.133 0.000 1.281 124 S CA -0.560 57.769 58.200 0.215 0.000 1.045 124 S CB 2.100 65.379 63.200 0.131 0.000 0.962 124 S HN 1.329 nan 8.310 nan 0.000 0.503 125 L N 3.486 124.681 121.223 -0.047 0.000 2.667 125 L HA 0.115 4.455 4.340 0.000 0.000 0.278 125 L C 0.777 177.554 176.870 -0.155 0.000 1.217 125 L CA 0.439 54.992 54.840 -0.479 0.000 0.935 125 L CB -0.691 41.132 42.059 -0.393 0.000 1.193 125 L HN 0.904 nan 8.230 nan 0.000 0.493 126 I N 3.762 124.255 120.570 -0.129 0.000 2.385 126 I HA 0.140 4.310 4.170 0.000 0.000 0.244 126 I C 0.854 177.058 176.117 0.144 0.000 1.089 126 I CA 0.885 62.196 61.300 0.018 0.000 1.410 126 I CB 0.044 38.035 38.000 -0.014 0.000 1.117 126 I HN 0.776 nan 8.210 nan 0.000 0.429 127 A N -0.254 122.634 122.820 0.113 0.000 2.612 127 A HA 0.656 4.976 4.320 0.000 0.000 0.293 127 A C -1.440 176.279 177.584 0.226 0.000 1.075 127 A CA -0.344 51.859 52.037 0.277 0.000 0.680 127 A CB 1.614 20.784 19.000 0.282 0.000 1.279 127 A HN -0.148 nan 8.150 nan 0.000 0.411 128 V N 1.898 122.021 119.914 0.349 0.000 2.350 128 V HA 0.448 4.568 4.120 0.000 0.000 0.285 128 V C -0.689 175.594 176.094 0.316 0.000 1.014 128 V CA -0.148 62.318 62.300 0.276 0.000 0.831 128 V CB 0.985 32.971 31.823 0.272 0.000 1.000 128 V HN 0.664 nan 8.190 nan 0.000 0.433 129 L N 6.123 127.555 121.223 0.349 0.000 2.305 129 L HA 0.600 4.940 4.340 0.000 0.000 0.284 129 L C -0.447 176.703 176.870 0.467 0.000 1.013 129 L CA -0.357 54.737 54.840 0.423 0.000 0.819 129 L CB 1.832 44.197 42.059 0.509 0.000 1.227 129 L HN 0.459 nan 8.230 nan 0.000 0.417 130 I N 4.750 125.538 120.570 0.364 0.000 2.312 130 I HA 0.269 4.439 4.170 0.000 0.000 0.290 130 I C -0.277 176.043 176.117 0.339 0.000 1.008 130 I CA -0.441 61.030 61.300 0.285 0.000 1.226 130 I CB 1.779 39.881 38.000 0.171 0.000 1.371 130 I HN 0.481 nan 8.210 nan 0.000 0.468 131 L N 8.014 129.421 121.223 0.307 0.000 2.276 131 L HA 0.467 4.807 4.340 0.000 0.000 0.286 131 L C -0.126 176.862 176.870 0.198 0.000 1.061 131 L CA -0.338 54.593 54.840 0.152 0.000 0.807 131 L CB 0.550 42.406 42.059 -0.339 0.000 1.177 131 L HN 0.609 nan 8.230 nan 0.000 0.429 132 R N 5.144 125.746 120.500 0.171 0.000 2.409 132 R HA 0.336 4.676 4.340 0.000 0.000 0.313 132 R C -1.172 175.169 176.300 0.070 0.000 0.953 132 R CA -0.573 55.614 56.100 0.145 0.000 0.849 132 R CB 1.249 31.610 30.300 0.101 0.000 1.171 132 R HN 0.690 nan 8.270 nan 0.000 0.458 133 Q N 3.692 123.527 119.800 0.059 0.000 2.333 133 Q HA 0.291 4.631 4.340 0.000 0.000 0.265 133 Q C -0.991 174.975 176.000 -0.057 0.000 0.989 133 Q CA -0.334 55.403 55.803 -0.111 0.000 0.842 133 Q CB 1.882 30.481 28.738 -0.232 0.000 1.262 133 Q HN 0.890 nan 8.270 nan 0.000 0.451 134 T N 0.907 115.436 114.554 -0.042 0.000 2.678 134 T HA 0.732 5.082 4.350 0.000 0.000 0.260 134 T C -0.370 174.349 174.700 0.033 0.000 0.932 134 T CA -0.655 61.448 62.100 0.006 0.000 1.043 134 T CB 1.177 70.090 68.868 0.074 0.000 1.413 134 T HN 0.763 nan 8.240 nan 0.000 0.568 135 N N -1.340 117.428 118.700 0.113 0.000 3.179 135 N HA 0.204 4.944 4.740 0.000 0.000 0.250 135 N C -1.026 174.561 175.510 0.128 0.000 1.507 135 N CA -0.851 52.184 53.050 -0.027 0.000 0.883 135 N CB 0.124 38.612 38.487 0.003 0.000 1.435 135 N HN 0.823 nan 8.380 nan 0.000 0.532 136 N N -1.841 116.872 118.700 0.021 0.000 2.322 136 N HA 0.073 4.813 4.740 0.000 0.000 0.216 136 N C -0.332 175.280 175.510 0.170 0.000 1.144 136 N CA -0.457 52.701 53.050 0.179 0.000 0.830 136 N CB 0.118 38.699 38.487 0.158 0.000 1.034 136 N HN 0.445 nan 8.380 nan 0.000 0.484 137 Y N 2.175 122.494 120.300 0.032 0.000 2.662 137 Y HA 0.218 4.768 4.550 0.000 0.000 0.205 137 Y C 0.862 176.781 175.900 0.032 0.000 0.979 137 Y CA 0.318 58.438 58.100 0.034 0.000 1.320 137 Y CB -0.184 38.302 38.460 0.043 0.000 1.075 137 Y HN 0.156 nan 8.280 nan 0.000 0.472 138 N N -0.819 117.960 118.700 0.132 0.000 2.645 138 N HA 0.174 4.914 4.740 0.000 0.000 0.308 138 N C -0.128 175.402 175.510 0.034 0.000 1.335 138 N CA 0.079 53.135 53.050 0.010 0.000 0.909 138 N CB 0.543 39.082 38.487 0.087 0.000 1.109 138 N HN 0.221 nan 8.380 nan 0.000 0.555 139 S N -1.620 114.081 115.700 0.002 0.000 2.602 139 S HA 0.142 4.612 4.470 0.000 0.000 0.246 139 S C -0.975 173.561 174.600 -0.106 0.000 1.009 139 S CA -0.820 57.360 58.200 -0.034 0.000 1.052 139 S CB -1.304 61.876 63.200 -0.034 0.000 0.778 139 S HN 0.510 nan 8.310 nan 0.000 0.455 140 D N 1.651 121.962 120.400 -0.149 0.000 2.382 140 D HA 0.427 5.067 4.640 0.000 0.000 0.240 140 D C -0.281 175.692 176.300 -0.545 0.000 1.146 140 D CA 0.074 53.778 54.000 -0.494 0.000 0.897 140 D CB 0.282 40.690 40.800 -0.653 0.000 1.197 140 D HN 0.160 nan 8.370 nan 0.000 0.432 141 D N 0.609 120.466 120.400 -0.904 0.000 2.445 141 D HA 0.168 4.808 4.640 0.000 0.000 0.236 141 D C -1.692 174.401 176.300 -0.346 0.000 1.315 141 D CA -0.402 53.329 54.000 -0.447 0.000 0.924 141 D CB -0.237 40.432 40.800 -0.218 0.000 1.447 141 D HN 0.269 nan 8.370 nan 0.000 0.532 142 F N 0.923 120.931 119.950 0.097 0.000 2.480 142 F HA 0.487 5.014 4.527 0.000 0.000 0.329 142 F C 0.784 176.680 175.800 0.161 0.000 1.091 142 F CA -0.918 57.139 58.000 0.095 0.000 0.972 142 F CB 1.881 40.971 39.000 0.151 0.000 1.150 142 F HN -0.140 nan 8.300 nan 0.000 0.467 143 Q N 2.534 122.481 119.800 0.246 0.000 2.322 143 Q HA 0.427 4.767 4.340 0.000 0.000 0.265 143 Q C -1.604 174.374 176.000 -0.037 0.000 0.985 143 Q CA -0.706 55.197 55.803 0.167 0.000 0.849 143 Q CB 2.007 30.789 28.738 0.073 0.000 1.274 143 Q HN 0.423 nan 8.270 nan 0.000 0.449 144 F N 1.720 121.610 119.950 -0.100 0.000 2.347 144 F HA 0.330 4.857 4.527 0.000 0.000 0.366 144 F C -0.244 175.236 175.800 -0.534 0.000 1.107 144 F CA -0.967 56.826 58.000 -0.345 0.000 1.058 144 F CB 1.013 39.860 39.000 -0.255 0.000 1.236 144 F HN 0.178 nan 8.300 nan 0.000 0.456 145 V N 3.083 122.714 119.914 -0.473 0.000 2.383 145 V HA 0.209 4.329 4.120 0.000 0.000 0.275 145 V C -0.912 174.824 176.094 -0.596 0.000 1.036 145 V CA -0.899 61.190 62.300 -0.351 0.000 0.889 145 V CB 0.623 32.338 31.823 -0.179 0.000 0.985 145 V HN 0.639 nan 8.190 nan 0.000 0.459 146 W N 4.241 125.568 121.300 0.044 0.000 2.296 146 W HA 0.496 5.156 4.660 0.000 0.000 0.316 146 W C 0.182 176.730 176.519 0.048 0.000 1.022 146 W CA -0.655 56.715 57.345 0.043 0.000 1.324 146 W CB 0.595 30.097 29.460 0.071 0.000 1.227 146 W HN 0.414 nan 8.180 nan 0.000 0.409 147 N N 4.605 123.412 118.700 0.177 0.000 2.439 147 N HA 0.292 5.032 4.740 0.000 0.000 0.249 147 N C -0.553 174.981 175.510 0.041 0.000 1.003 147 N CA -0.301 52.791 53.050 0.069 0.000 0.942 147 N CB 1.426 39.979 38.487 0.111 0.000 1.115 147 N HN 0.230 nan 8.380 nan 0.000 0.505 148 I N 2.826 123.350 120.570 -0.076 0.000 2.359 148 I HA 0.323 4.493 4.170 0.000 0.000 0.294 148 I C -0.461 175.515 176.117 -0.235 0.000 0.987 148 I CA -0.468 60.806 61.300 -0.044 0.000 1.225 148 I CB 0.190 38.201 38.000 0.019 0.000 1.366 148 I HN 0.296 nan 8.210 nan 0.000 0.466 149 Y N 3.072 123.345 120.300 -0.044 0.000 2.442 149 Y HA 0.579 5.129 4.550 0.000 0.000 0.344 149 Y C 0.505 176.454 175.900 0.082 0.000 0.976 149 Y CA -0.876 57.237 58.100 0.021 0.000 1.040 149 Y CB 2.024 40.510 38.460 0.043 0.000 1.228 149 Y HN 0.666 nan 8.280 nan 0.000 0.451 150 A N 2.216 125.175 122.820 0.231 0.000 2.477 150 A HA 0.158 4.478 4.320 0.000 0.000 0.246 150 A C 0.710 178.420 177.584 0.210 0.000 1.078 150 A CA -0.241 51.898 52.037 0.170 0.000 0.770 150 A CB 0.234 19.305 19.000 0.118 0.000 1.011 150 A HN 0.911 nan 8.150 nan 0.000 0.494 151 N N 0.767 119.566 118.700 0.165 0.000 2.290 151 N HA -0.029 4.711 4.740 0.000 0.000 0.179 151 N C -0.223 175.343 175.510 0.094 0.000 1.016 151 N CA 1.063 54.195 53.050 0.138 0.000 0.871 151 N CB -0.020 38.532 38.487 0.109 0.000 0.987 151 N HN 0.876 nan 8.380 nan 0.000 0.431 152 N N 0.009 118.760 118.700 0.085 0.000 2.235 152 N HA 0.133 4.873 4.740 0.000 0.000 0.293 152 N C -1.379 174.175 175.510 0.073 0.000 1.083 152 N CA -0.554 52.536 53.050 0.068 0.000 0.801 152 N CB 1.057 39.575 38.487 0.053 0.000 1.559 152 N HN -0.257 nan 8.380 nan 0.000 0.472 153 D N 0.268 120.711 120.400 0.071 0.000 2.601 153 D HA 0.021 4.661 4.640 0.000 0.000 0.229 153 D C -0.172 176.176 176.300 0.079 0.000 1.140 153 D CA 0.506 54.552 54.000 0.076 0.000 0.862 153 D CB 0.723 41.562 40.800 0.065 0.000 1.192 153 D HN 0.267 nan 8.370 nan 0.000 0.480 154 V N 2.939 122.913 119.914 0.100 0.000 2.417 154 V HA 0.303 4.423 4.120 0.000 0.000 0.291 154 V C 0.408 176.571 176.094 0.116 0.000 1.024 154 V CA -0.817 61.550 62.300 0.112 0.000 0.861 154 V CB 1.970 33.888 31.823 0.158 0.000 0.985 154 V HN 0.214 nan 8.190 nan 0.000 0.436 155 V N 5.250 125.217 119.914 0.088 0.000 2.547 155 V HA 0.477 4.597 4.120 0.000 0.000 0.299 155 V C -0.154 175.975 176.094 0.058 0.000 1.040 155 V CA -0.568 61.772 62.300 0.067 0.000 0.913 155 V CB 2.136 33.987 31.823 0.046 0.000 0.992 155 V HN 0.624 nan 8.190 nan 0.000 0.449 156 V N 6.533 126.463 119.914 0.028 0.000 2.370 156 V HA 0.370 4.490 4.120 0.000 0.000 0.283 156 V C -2.397 173.691 176.094 -0.010 0.000 1.023 156 V CA -2.011 60.287 62.300 -0.003 0.000 0.857 156 V CB 1.698 33.482 31.823 -0.065 0.000 0.985 156 V HN 0.768 nan 8.190 nan 0.000 0.443 157 P HA 0.158 nan 4.420 nan 0.000 0.282 157 P C 0.076 177.359 177.300 -0.028 0.000 1.274 157 P CA 0.035 63.127 63.100 -0.013 0.000 0.770 157 P CB 0.517 32.211 31.700 -0.011 0.000 0.867 158 T N 2.439 116.978 114.554 -0.024 0.000 2.916 158 T HA 0.415 4.765 4.350 0.000 0.000 0.303 158 T C 0.703 175.373 174.700 -0.051 0.000 1.025 158 T CA -0.034 62.048 62.100 -0.030 0.000 1.142 158 T CB -0.164 68.698 68.868 -0.010 0.000 0.947 158 T HN 0.414 nan 8.240 nan 0.000 0.544 159 G N 2.591 111.348 108.800 -0.071 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 0.509 175.320 174.900 -0.148 0.000 1.238 159 G CA -0.489 44.541 45.100 -0.116 0.000 0.994 159 G HN 1.058 nan 8.290 nan 0.000 0.493 160 G N -1.798 106.846 108.800 -0.261 0.000 2.647 160 G HA2 0.363 4.323 3.960 0.000 0.000 0.271 160 G HA3 0.363 4.323 3.960 0.000 0.000 0.271 160 G C -0.001 174.842 174.900 -0.094 0.000 1.300 160 G CA 0.129 45.026 45.100 -0.338 0.000 0.997 160 G HN 0.789 nan 8.290 nan 0.000 0.533 161 c N -1.225 117.406 118.600 0.051 0.000 2.407 161 c HA 0.531 5.101 4.570 0.000 0.000 0.366 161 c C 0.093 174.072 174.090 -0.186 0.000 1.213 161 c CA -0.812 55.473 56.329 -0.073 0.000 2.011 161 c CB 1.650 44.172 42.510 0.021 0.000 2.306 161 c HN 0.694 nan 8.230 nan 0.000 0.527 162 D N 1.048 121.242 120.400 -0.344 0.000 2.274 162 D HA 0.364 5.004 4.640 0.000 0.000 0.239 162 D C -0.530 175.671 176.300 -0.165 0.000 1.104 162 D CA 0.056 53.893 54.000 -0.272 0.000 0.840 162 D CB 1.506 42.100 40.800 -0.342 0.000 1.100 162 D HN 0.462 nan 8.370 nan 0.000 0.477 163 V N 1.951 121.733 119.914 -0.221 0.000 2.192 163 V HA 0.210 4.330 4.120 0.000 0.000 0.264 163 V C 0.610 176.597 176.094 -0.177 0.000 1.155 163 V CA -0.958 61.140 62.300 -0.336 0.000 1.005 163 V CB 0.331 31.780 31.823 -0.623 0.000 1.201 163 V HN 0.402 nan 8.190 nan 0.000 0.468 164 S N 3.160 118.817 115.700 -0.072 0.000 2.519 164 S HA 0.497 4.967 4.470 0.000 0.000 0.310 164 S C 1.288 175.864 174.600 -0.041 0.000 1.201 164 S CA 0.313 58.493 58.200 -0.033 0.000 1.179 164 S CB 0.291 63.493 63.200 0.004 0.000 1.104 164 S HN 1.091 nan 8.310 nan 0.000 0.527 165 A N 7.036 129.833 122.820 -0.038 0.000 1.935 165 A HA 0.076 4.396 4.320 0.000 0.000 0.211 165 A C 1.986 179.555 177.584 -0.025 0.000 1.388 165 A CA 0.932 52.951 52.037 -0.029 0.000 0.600 165 A CB -0.695 18.290 19.000 -0.025 0.000 1.011 165 A HN 0.925 nan 8.150 nan 0.000 0.481 166 R N 0.369 120.856 120.500 -0.022 0.000 2.445 166 R HA -0.288 4.052 4.340 0.000 0.000 0.174 166 R C -0.320 175.970 176.300 -0.017 0.000 0.832 166 R CA 2.414 58.503 56.100 -0.019 0.000 0.288 166 R CB -1.922 28.367 30.300 -0.018 0.000 0.642 166 R HN 0.891 nan 8.270 nan 0.000 0.242 167 D N -2.713 117.676 120.400 -0.018 0.000 2.683 167 D HA 0.254 4.894 4.640 0.000 0.000 0.246 167 D C -0.504 175.785 176.300 -0.019 0.000 1.238 167 D CA -0.438 53.553 54.000 -0.016 0.000 0.759 167 D CB 1.118 41.911 40.800 -0.011 0.000 1.349 167 D HN 0.006 nan 8.370 nan 0.000 0.426 168 V N -0.096 119.806 119.914 -0.021 0.000 3.839 168 V HA -0.123 3.997 4.120 0.000 0.000 0.537 168 V C -0.461 175.623 176.094 -0.016 0.000 0.684 168 V CA 1.529 63.819 62.300 -0.016 0.000 2.092 168 V CB -0.490 31.328 31.823 -0.008 0.000 2.483 168 V HN 0.932 nan 8.190 nan 0.000 0.519 169 T N 5.690 120.233 114.554 -0.018 0.000 2.928 169 T HA 0.549 4.899 4.350 0.000 0.000 0.296 169 T C -0.405 174.290 174.700 -0.009 0.000 1.000 169 T CA -0.588 61.501 62.100 -0.018 0.000 0.989 169 T CB 1.788 70.635 68.868 -0.035 0.000 1.005 169 T HN 0.635 nan 8.240 nan 0.000 0.442 170 V N 3.305 123.220 119.914 0.001 0.000 2.530 170 V HA 0.396 4.516 4.120 0.000 0.000 0.282 170 V C 0.665 176.767 176.094 0.013 0.000 1.048 170 V CA -0.418 61.894 62.300 0.019 0.000 0.997 170 V CB 1.001 32.842 31.823 0.029 0.000 0.987 170 V HN 0.930 nan 8.190 nan 0.000 0.477 171 T N 5.690 120.259 114.554 0.025 0.000 2.829 171 T HA 0.485 4.835 4.350 0.000 0.000 0.282 171 T C 0.973 175.734 174.700 0.102 0.000 0.990 171 T CA -0.403 61.688 62.100 -0.015 0.000 1.028 171 T CB 1.468 70.283 68.868 -0.088 0.000 0.951 171 T HN 0.468 nan 8.240 nan 0.000 0.460 172 L N 3.120 124.395 121.223 0.088 0.000 2.209 172 L HA 0.232 4.572 4.340 0.000 0.000 0.207 172 L C -1.441 175.602 176.870 0.289 0.000 1.094 172 L CA 0.692 55.656 54.840 0.206 0.000 0.790 172 L CB -1.074 41.068 42.059 0.138 0.000 0.932 172 L HN 0.524 nan 8.230 nan 0.000 0.447 173 P HA -0.014 nan 4.420 nan 0.000 0.535 173 P C -0.162 177.522 177.300 0.640 0.000 0.563 173 P CA 0.368 63.852 63.100 0.639 0.000 2.509 173 P CB 0.225 32.187 31.700 0.436 0.000 1.141 174 D N -0.394 120.132 120.400 0.211 0.000 8.334 174 D HA -0.269 4.371 4.640 0.000 0.000 0.194 174 D C 0.239 176.687 176.300 0.246 0.000 2.171 174 D CA 2.276 56.362 54.000 0.143 0.000 0.778 174 D CB -0.902 39.965 40.800 0.111 0.000 0.647 174 D HN 0.306 nan 8.370 nan 0.000 0.881 175 Y N -3.007 117.309 120.300 0.026 0.000 4.929 175 Y HA -0.212 4.338 4.550 0.000 0.000 0.252 175 Y C -0.978 174.966 175.900 0.073 0.000 0.950 175 Y CA 0.696 58.779 58.100 -0.029 0.000 1.935 175 Y CB -2.294 36.080 38.460 -0.145 0.000 1.440 175 Y HN 0.333 nan 8.280 nan 0.000 0.567 176 P HA 0.249 nan 4.420 nan 0.000 0.229 176 P C 1.355 178.732 177.300 0.129 0.000 1.160 176 P CA 1.201 64.383 63.100 0.137 0.000 0.855 176 P CB 0.131 31.894 31.700 0.106 0.000 0.898 177 G N 0.524 109.417 108.800 0.155 0.000 3.748 177 G HA2 0.024 3.984 3.960 0.000 0.000 0.279 177 G HA3 0.024 3.984 3.960 0.000 0.000 0.279 177 G C -0.201 174.725 174.900 0.043 0.000 1.302 177 G CA 0.351 45.520 45.100 0.116 0.000 0.919 177 G HN 0.304 nan 8.290 nan 0.000 0.638 178 S N -0.802 114.904 115.700 0.011 0.000 2.891 178 S HA 0.189 4.659 4.470 0.000 0.000 0.141 178 S C -0.279 174.308 174.600 -0.022 0.000 0.993 178 S CA -0.374 57.818 58.200 -0.014 0.000 1.051 178 S CB 0.265 63.468 63.200 0.005 0.000 1.657 178 S HN 1.120 nan 8.310 nan 0.000 0.482 179 V N 2.508 122.393 119.914 -0.049 0.000 2.397 179 V HA 0.366 4.486 4.120 0.000 0.000 0.262 179 V C -2.106 173.965 176.094 -0.039 0.000 1.047 179 V CA -1.979 60.296 62.300 -0.041 0.000 1.003 179 V CB -0.550 31.237 31.823 -0.060 0.000 1.037 179 V HN 0.425 nan 8.190 nan 0.000 0.480 180 P HA 0.145 nan 4.420 nan 0.000 0.262 180 P C -0.416 176.866 177.300 -0.031 0.000 1.182 180 P CA 0.236 63.322 63.100 -0.023 0.000 0.761 180 P CB 0.703 32.394 31.700 -0.015 0.000 0.795 181 I N 6.137 126.684 120.570 -0.037 0.000 2.331 181 I HA 0.227 4.397 4.170 0.000 0.000 0.292 181 I C -1.862 174.231 176.117 -0.039 0.000 0.998 181 I CA -2.552 58.722 61.300 -0.043 0.000 1.267 181 I CB 0.556 38.523 38.000 -0.055 0.000 1.386 181 I HN 0.126 nan 8.210 nan 0.000 0.476 182 P HA 0.113 nan 4.420 nan 0.000 0.250 182 P C -0.998 176.282 177.300 -0.032 0.000 1.161 182 P CA 0.547 63.630 63.100 -0.030 0.000 0.863 182 P CB 0.023 31.707 31.700 -0.026 0.000 0.827 183 L N 3.040 124.244 121.223 -0.032 0.000 2.676 183 L HA 0.292 4.632 4.340 0.000 0.000 0.262 183 L C -0.120 176.737 176.870 -0.021 0.000 0.965 183 L CA -0.278 54.544 54.840 -0.029 0.000 0.920 183 L CB 2.040 44.078 42.059 -0.035 0.000 1.260 183 L HN 0.241 nan 8.230 nan 0.000 0.422 184 T N 0.151 114.694 114.554 -0.019 0.000 2.932 184 T HA 0.829 5.179 4.350 0.000 0.000 0.289 184 T C -0.354 174.338 174.700 -0.014 0.000 1.039 184 T CA -0.842 61.255 62.100 -0.006 0.000 1.024 184 T CB 2.289 71.155 68.868 -0.004 0.000 1.090 184 T HN 0.261 nan 8.240 nan 0.000 0.496 185 V N 0.044 119.968 119.914 0.018 0.000 2.709 185 V HA 0.840 4.960 4.120 0.000 0.000 0.308 185 V C -1.164 175.004 176.094 0.124 0.000 1.062 185 V CA -1.423 60.880 62.300 0.005 0.000 0.901 185 V CB 0.902 32.707 31.823 -0.030 0.000 1.003 185 V HN 1.153 nan 8.190 nan 0.000 0.425 186 Y N 1.952 122.217 120.300 -0.058 0.000 2.477 186 Y HA 0.887 5.437 4.550 0.000 0.000 0.347 186 Y C -0.827 175.065 175.900 -0.013 0.000 0.981 186 Y CA -0.973 57.111 58.100 -0.027 0.000 1.033 186 Y CB 1.808 40.252 38.460 -0.028 0.000 1.245 186 Y HN 0.787 nan 8.280 nan 0.000 0.455 187 c N 3.705 122.299 118.600 -0.009 0.000 2.441 187 c HA 0.761 5.331 4.570 0.000 0.000 0.318 187 c C 1.384 175.453 174.090 -0.035 0.000 1.222 187 c CA -0.019 56.262 56.329 -0.080 0.000 1.474 187 c CB 0.894 43.412 42.510 0.014 0.000 2.125 187 c HN 1.159 nan 8.230 nan 0.000 0.479 188 A N 1.937 124.707 122.820 -0.084 0.000 1.855 188 A HA -0.036 4.284 4.320 0.000 0.000 0.215 188 A C 1.189 178.775 177.584 0.003 0.000 1.191 188 A CA 1.589 53.618 52.037 -0.013 0.000 0.613 188 A CB -0.249 18.731 19.000 -0.035 0.000 0.829 188 A HN 0.688 nan 8.150 nan 0.000 0.442 189 K N 1.715 122.108 120.400 -0.011 0.000 2.292 189 K HA 0.210 4.530 4.320 0.000 0.000 0.290 189 K C 0.122 176.740 176.600 0.029 0.000 1.083 189 K CA 0.114 56.405 56.287 0.007 0.000 0.918 189 K CB 0.016 32.517 32.500 0.001 0.000 1.089 189 K HN 0.379 nan 8.250 nan 0.000 0.473 190 S N 4.267 119.987 115.700 0.033 0.000 2.544 190 S HA 0.123 4.593 4.470 0.000 0.000 0.290 190 S C -0.006 174.621 174.600 0.046 0.000 1.276 190 S CA 0.141 58.366 58.200 0.041 0.000 1.075 190 S CB 0.162 63.385 63.200 0.038 0.000 0.849 190 S HN 0.671 nan 8.310 nan 0.000 0.494 191 Q N 2.558 122.390 119.800 0.054 0.000 2.776 191 Q HA 0.478 4.818 4.340 0.000 0.000 0.347 191 Q C -1.799 174.232 176.000 0.052 0.000 0.749 191 Q CA -1.216 54.623 55.803 0.060 0.000 0.866 191 Q CB 0.554 29.346 28.738 0.090 0.000 1.270 191 Q HN 0.571 nan 8.270 nan 0.000 0.512 192 N N 0.170 118.900 118.700 0.051 0.000 2.354 192 N HA 0.652 5.392 4.740 0.000 0.000 0.287 192 N C -1.453 174.053 175.510 -0.007 0.000 1.016 192 N CA -0.280 52.787 53.050 0.028 0.000 0.871 192 N CB 1.798 40.302 38.487 0.029 0.000 1.299 192 N HN 0.490 nan 8.380 nan 0.000 0.482 193 L N 0.432 121.640 121.223 -0.025 0.000 2.415 193 L HA 0.776 5.116 4.340 0.000 0.000 0.256 193 L C 0.094 176.947 176.870 -0.029 0.000 1.010 193 L CA -0.823 53.966 54.840 -0.084 0.000 0.826 193 L CB 2.519 44.534 42.059 -0.072 0.000 1.405 193 L HN 0.581 nan 8.230 nan 0.000 0.410 194 G N 0.385 109.150 108.800 -0.059 0.000 2.658 194 G HA2 0.700 4.660 3.960 0.000 0.000 0.292 194 G HA3 0.700 4.660 3.960 0.000 0.000 0.292 194 G C -2.120 172.711 174.900 -0.114 0.000 1.320 194 G CA -0.369 44.689 45.100 -0.070 0.000 0.933 194 G HN 0.556 nan 8.290 nan 0.000 0.476 195 Y N -1.414 118.732 120.300 -0.257 0.000 2.615 195 Y HA 0.821 5.371 4.550 0.000 0.000 0.341 195 Y C -1.394 174.402 175.900 -0.173 0.000 1.089 195 Y CA -2.203 55.603 58.100 -0.489 0.000 1.049 195 Y CB 1.785 39.710 38.460 -0.892 0.000 1.296 195 Y HN 1.017 nan 8.280 nan 0.000 0.470 196 Y N 0.495 120.725 120.300 -0.117 0.000 2.521 196 Y HA 0.719 5.269 4.550 0.000 0.000 0.332 196 Y C -2.148 173.763 175.900 0.018 0.000 1.121 196 Y CA -2.179 55.867 58.100 -0.089 0.000 1.037 196 Y CB 0.906 39.309 38.460 -0.094 0.000 1.330 196 Y HN 0.793 nan 8.280 nan 0.000 0.452 197 L N 3.926 125.313 121.223 0.274 0.000 2.375 197 L HA 0.783 5.123 4.340 0.000 0.000 0.271 197 L C 0.048 177.116 176.870 0.329 0.000 1.107 197 L CA -0.747 54.215 54.840 0.204 0.000 0.806 197 L CB 1.616 43.821 42.059 0.243 0.000 1.146 197 L HN 0.903 nan 8.230 nan 0.000 0.447 198 S N 0.326 116.163 115.700 0.228 0.000 2.541 198 S HA 0.971 5.441 4.470 0.000 0.000 0.280 198 S C -0.462 174.277 174.600 0.231 0.000 1.112 198 S CA -0.331 58.026 58.200 0.262 0.000 0.925 198 S CB 2.314 65.627 63.200 0.189 0.000 1.067 198 S HN 1.151 nan 8.310 nan 0.000 0.479 199 G N 0.767 109.765 108.800 0.329 0.000 2.350 199 G HA2 0.376 4.336 3.960 0.000 0.000 0.305 199 G HA3 0.376 4.336 3.960 0.000 0.000 0.305 199 G C -1.031 174.077 174.900 0.347 0.000 1.479 199 G CA -0.763 44.534 45.100 0.328 0.000 0.949 199 G HN 0.858 nan 8.290 nan 0.000 0.651 200 T N 1.333 116.033 114.554 0.245 0.000 2.814 200 T HA 0.539 4.889 4.350 0.000 0.000 0.297 200 T C 0.388 175.158 174.700 0.117 0.000 0.956 200 T CA 0.376 62.559 62.100 0.139 0.000 1.123 200 T CB 1.334 70.257 68.868 0.091 0.000 0.902 200 T HN 0.599 nan 8.240 nan 0.000 0.528 201 T N 1.692 116.236 114.554 -0.016 0.000 2.859 201 T HA 0.543 4.893 4.350 0.000 0.000 0.281 201 T C 1.100 175.744 174.700 -0.093 0.000 1.005 201 T CA -0.459 61.543 62.100 -0.163 0.000 1.025 201 T CB 1.082 69.783 68.868 -0.278 0.000 0.977 201 T HN 0.641 nan 8.240 nan 0.000 0.458 202 A N 2.963 125.724 122.820 -0.099 0.000 2.044 202 A HA 0.218 4.538 4.320 0.000 0.000 0.213 202 A C 0.838 178.387 177.584 -0.059 0.000 1.169 202 A CA 0.200 52.206 52.037 -0.052 0.000 0.724 202 A CB -0.031 18.953 19.000 -0.026 0.000 0.840 202 A HN 0.845 nan 8.150 nan 0.000 0.463 203 D N -1.339 119.010 120.400 -0.086 0.000 2.332 203 D HA 0.515 5.155 4.640 0.000 0.000 0.252 203 D C 0.725 176.982 176.300 -0.072 0.000 1.050 203 D CA 0.023 53.980 54.000 -0.072 0.000 0.970 203 D CB 1.575 42.330 40.800 -0.075 0.000 1.141 203 D HN -0.032 nan 8.370 nan 0.000 0.485 204 A N 0.302 123.089 122.820 -0.054 0.000 2.119 204 A HA 0.202 4.522 4.320 0.000 0.000 0.216 204 A C 1.845 179.397 177.584 -0.054 0.000 1.152 204 A CA 1.024 53.032 52.037 -0.047 0.000 0.708 204 A CB -0.725 18.254 19.000 -0.035 0.000 0.805 204 A HN 0.680 nan 8.150 nan 0.000 0.460 205 G N -0.951 107.812 108.800 -0.062 0.000 2.920 205 G HA2 -0.017 3.943 3.960 0.000 0.000 0.208 205 G HA3 -0.017 3.943 3.960 0.000 0.000 0.208 205 G C 0.618 175.461 174.900 -0.095 0.000 1.159 205 G CA 0.379 45.440 45.100 -0.066 0.000 0.784 205 G HN 0.595 nan 8.290 nan 0.000 0.535 206 N N -0.079 118.549 118.700 -0.121 0.000 2.710 206 N HA -0.256 4.484 4.740 0.000 0.000 0.249 206 N C 1.369 176.722 175.510 -0.262 0.000 1.059 206 N CA 0.688 53.630 53.050 -0.180 0.000 0.720 206 N CB -0.688 37.727 38.487 -0.120 0.000 0.983 206 N HN 0.537 nan 8.380 nan 0.000 0.544 207 S N -1.456 114.092 115.700 -0.252 0.000 2.526 207 S HA 0.298 4.768 4.470 0.000 0.000 0.220 207 S C 0.546 174.930 174.600 -0.360 0.000 1.017 207 S CA -0.381 57.669 58.200 -0.250 0.000 0.930 207 S CB 0.575 63.717 63.200 -0.096 0.000 0.856 207 S HN 0.282 nan 8.310 nan 0.000 0.497 208 I N 2.705 123.061 120.570 -0.357 0.000 2.312 208 I HA 0.411 4.581 4.170 0.000 0.000 0.290 208 I C -0.962 174.957 176.117 -0.330 0.000 1.008 208 I CA -0.745 60.410 61.300 -0.242 0.000 1.226 208 I CB 0.813 38.751 38.000 -0.103 0.000 1.371 208 I HN 0.080 nan 8.210 nan 0.000 0.468 209 F N 3.552 123.506 119.950 0.005 0.000 2.399 209 F HA 0.194 4.721 4.527 0.000 0.000 0.342 209 F C 1.238 177.047 175.800 0.015 0.000 1.106 209 F CA -0.163 57.843 58.000 0.010 0.000 1.196 209 F CB 0.879 39.883 39.000 0.008 0.000 1.163 209 F HN 0.352 nan 8.300 nan 0.000 0.547 210 T N 2.699 117.361 114.554 0.181 0.000 2.870 210 T HA -0.010 4.340 4.350 0.000 0.000 0.300 210 T C 0.183 174.950 174.700 0.112 0.000 0.989 210 T CA -0.507 61.659 62.100 0.111 0.000 1.139 210 T CB -0.000 68.915 68.868 0.080 0.000 0.920 210 T HN 0.566 nan 8.240 nan 0.000 0.537 211 N N 1.735 120.489 118.700 0.090 0.000 2.357 211 N HA -0.032 4.708 4.740 0.000 0.000 0.257 211 N C 0.902 176.454 175.510 0.070 0.000 1.250 211 N CA 0.040 53.140 53.050 0.084 0.000 0.862 211 N CB 0.423 38.953 38.487 0.073 0.000 1.066 211 N HN 0.738 nan 8.380 nan 0.000 0.468 212 T N -0.046 114.549 114.554 0.069 0.000 3.091 212 T HA 0.341 4.691 4.350 0.000 0.000 0.277 212 T C 0.360 175.094 174.700 0.056 0.000 0.996 212 T CA -0.594 61.541 62.100 0.058 0.000 0.897 212 T CB 0.361 69.262 68.868 0.055 0.000 1.109 212 T HN 0.462 nan 8.240 nan 0.000 0.534 213 A N 0.775 123.632 122.820 0.062 0.000 2.386 213 A HA 0.707 5.027 4.320 0.000 0.000 0.248 213 A C 1.137 178.754 177.584 0.054 0.000 1.082 213 A CA -0.217 51.860 52.037 0.067 0.000 0.789 213 A CB 0.774 19.822 19.000 0.079 0.000 1.025 213 A HN 0.305 nan 8.150 nan 0.000 0.490 214 S N -0.133 115.609 115.700 0.070 0.000 2.687 214 S HA 0.192 4.662 4.470 0.000 0.000 0.247 214 S C -0.234 174.415 174.600 0.081 0.000 1.050 214 S CA -0.276 57.957 58.200 0.055 0.000 1.063 214 S CB -0.148 63.087 63.200 0.057 0.000 1.039 214 S HN 0.566 nan 8.310 nan 0.000 0.580 215 F N 3.954 123.920 119.950 0.026 0.000 2.567 215 F HA 0.447 4.974 4.527 0.000 0.000 0.352 215 F C 0.540 176.354 175.800 0.023 0.000 1.229 215 F CA 0.241 58.254 58.000 0.022 0.000 1.228 215 F CB -0.119 38.891 39.000 0.017 0.000 1.568 215 F HN 0.179 nan 8.300 nan 0.000 0.634 216 S N 4.135 119.532 115.700 -0.505 0.000 3.416 216 S HA -0.119 4.351 4.470 0.000 0.000 0.534 216 S C -2.961 171.559 174.600 -0.133 0.000 0.664 216 S CA -0.766 57.178 58.200 -0.427 0.000 1.377 216 S CB -0.728 62.170 63.200 -0.503 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 -0.398 176.900 177.300 -0.003 0.000 1.283 217 P CA -0.287 62.803 63.100 -0.017 0.000 0.835 217 P CB 1.214 32.908 31.700 -0.010 0.000 1.017 218 A N 3.420 126.263 122.820 0.039 0.000 2.524 218 A HA 0.070 4.390 4.320 0.000 0.000 0.250 218 A C 0.422 178.024 177.584 0.030 0.000 1.078 218 A CA 0.017 52.085 52.037 0.053 0.000 0.761 218 A CB -0.542 18.525 19.000 0.112 0.000 1.012 218 A HN 0.519 nan 8.150 nan 0.000 0.500 219 Q N 0.913 120.724 119.800 0.017 0.000 2.352 219 Q HA 0.376 4.716 4.340 0.000 0.000 0.260 219 Q C 1.232 177.241 176.000 0.015 0.000 0.976 219 Q CA 0.820 56.628 55.803 0.009 0.000 0.881 219 Q CB 0.829 29.566 28.738 -0.000 0.000 1.235 219 Q HN 1.464 nan 8.270 nan 0.000 0.419 220 G N 1.241 110.048 108.800 0.011 0.000 2.296 220 G HA2 -0.254 3.706 3.960 0.000 0.000 0.282 220 G HA3 -0.254 3.706 3.960 0.000 0.000 0.282 220 G C -0.111 174.795 174.900 0.010 0.000 1.014 220 G CA 0.405 45.511 45.100 0.010 0.000 0.812 220 G HN 0.385 nan 8.290 nan 0.000 0.508 221 V N -1.095 118.829 119.914 0.016 0.000 2.960 221 V HA 0.997 5.117 4.120 0.000 0.000 0.315 221 V C 0.751 176.876 176.094 0.053 0.000 1.087 221 V CA 0.132 62.442 62.300 0.017 0.000 0.982 221 V CB 2.074 33.875 31.823 -0.036 0.000 1.039 221 V HN 0.980 nan 8.190 nan 0.000 0.437 222 G N 0.916 109.763 108.800 0.079 0.000 2.749 222 G HA2 0.670 4.631 3.960 0.000 0.000 0.300 222 G HA3 0.670 4.631 3.960 0.000 0.000 0.300 222 G C -1.928 173.040 174.900 0.114 0.000 1.352 222 G CA -0.473 44.685 45.100 0.097 0.000 0.789 222 G HN 0.603 nan 8.290 nan 0.000 0.509 223 V N 0.579 120.556 119.914 0.106 0.000 2.656 223 V HA 0.692 4.812 4.120 0.000 0.000 0.307 223 V C -0.348 175.828 176.094 0.135 0.000 1.051 223 V CA -0.633 61.698 62.300 0.052 0.000 0.893 223 V CB 1.420 33.248 31.823 0.008 0.000 0.999 223 V HN 0.980 nan 8.190 nan 0.000 0.426 224 Q N 4.604 124.447 119.800 0.072 0.000 2.397 224 Q HA 0.761 5.101 4.340 0.000 0.000 0.275 224 Q C -2.114 173.942 176.000 0.093 0.000 1.090 224 Q CA -0.805 55.066 55.803 0.114 0.000 0.809 224 Q CB 2.621 31.385 28.738 0.043 0.000 1.362 224 Q HN 0.709 nan 8.270 nan 0.000 0.431 225 L N 1.329 122.639 121.223 0.145 0.000 2.334 225 L HA 0.734 5.074 4.340 0.000 0.000 0.270 225 L C -0.166 176.750 176.870 0.077 0.000 1.018 225 L CA -0.979 53.917 54.840 0.093 0.000 0.811 225 L CB 2.106 44.226 42.059 0.101 0.000 1.271 225 L HN 0.733 nan 8.230 nan 0.000 0.443 226 T N 1.043 115.629 114.554 0.053 0.000 2.933 226 T HA 0.390 4.740 4.350 0.000 0.000 0.305 226 T C -1.109 173.622 174.700 0.051 0.000 1.092 226 T CA -0.736 61.393 62.100 0.049 0.000 1.008 226 T CB 1.835 70.720 68.868 0.028 0.000 1.102 226 T HN 0.679 nan 8.240 nan 0.000 0.469 227 R N 2.931 123.468 120.500 0.062 0.000 2.275 227 R HA 0.350 4.690 4.340 0.000 0.000 0.326 227 R C -0.509 175.818 176.300 0.045 0.000 0.973 227 R CA -0.456 55.683 56.100 0.066 0.000 0.854 227 R CB -0.470 29.898 30.300 0.113 0.000 1.156 227 R HN 0.939 nan 8.270 nan 0.000 0.487 228 N N 2.465 121.184 118.700 0.031 0.000 2.700 228 N HA -0.296 4.444 4.740 0.000 0.000 0.265 228 N C 0.678 176.201 175.510 0.022 0.000 0.975 228 N CA 0.565 53.630 53.050 0.024 0.000 0.800 228 N CB -0.683 37.818 38.487 0.023 0.000 0.908 228 N HN 1.089 nan 8.380 nan 0.000 0.551 229 G N -1.665 107.148 108.800 0.021 0.000 2.345 229 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 229 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 229 G C 0.294 175.205 174.900 0.018 0.000 1.058 229 G CA 0.203 45.313 45.100 0.017 0.000 0.632 229 G HN 0.458 nan 8.290 nan 0.000 0.508 230 T N 2.592 117.159 114.554 0.022 0.000 2.884 230 T HA 0.573 4.923 4.350 0.000 0.000 0.298 230 T C 0.768 175.484 174.700 0.026 0.000 0.998 230 T CA 0.114 62.225 62.100 0.019 0.000 1.124 230 T CB 1.323 70.201 68.868 0.018 0.000 0.931 230 T HN 0.376 nan 8.240 nan 0.000 0.531 231 I N 3.019 123.601 120.570 0.020 0.000 2.499 231 I HA 0.347 4.517 4.170 0.000 0.000 0.296 231 I C 0.121 176.257 176.117 0.030 0.000 0.992 231 I CA -0.670 60.646 61.300 0.028 0.000 1.297 231 I CB 1.018 39.027 38.000 0.016 0.000 1.410 231 I HN 0.457 nan 8.210 nan 0.000 0.507 232 I N 7.193 127.798 120.570 0.058 0.000 2.337 232 I HA 0.286 4.456 4.170 0.000 0.000 0.285 232 I C -2.201 173.964 176.117 0.081 0.000 1.041 232 I CA -1.848 59.495 61.300 0.071 0.000 1.199 232 I CB 0.750 38.828 38.000 0.129 0.000 1.370 232 I HN 0.272 nan 8.210 nan 0.000 0.470 233 P HA 0.251 nan 4.420 nan 0.000 0.276 233 P C -0.423 176.904 177.300 0.044 0.000 1.252 233 P CA -0.456 62.640 63.100 -0.007 0.000 0.802 233 P CB 0.988 32.665 31.700 -0.038 0.000 1.035 234 A N 1.439 124.272 122.820 0.022 0.000 2.440 234 A HA 0.205 4.525 4.320 0.000 0.000 0.251 234 A C 0.471 178.088 177.584 0.054 0.000 1.089 234 A CA -0.037 52.075 52.037 0.126 0.000 0.779 234 A CB -1.402 17.648 19.000 0.084 0.000 1.022 234 A HN 0.726 nan 8.150 nan 0.000 0.492 235 N N -0.183 118.568 118.700 0.086 0.000 2.780 235 N HA -0.180 4.560 4.740 0.000 0.000 0.248 235 N C -0.793 174.618 175.510 -0.164 0.000 1.102 235 N CA 1.244 54.226 53.050 -0.114 0.000 0.697 235 N CB -1.321 37.084 38.487 -0.136 0.000 1.028 235 N HN 0.722 nan 8.380 nan 0.000 0.554 236 N N 0.010 118.665 118.700 -0.076 0.000 2.841 236 N HA 0.187 4.927 4.740 0.000 0.000 0.257 236 N C -1.220 174.231 175.510 -0.098 0.000 1.396 236 N CA -0.224 52.774 53.050 -0.087 0.000 0.823 236 N CB 0.801 39.255 38.487 -0.055 0.000 1.162 236 N HN 0.081 nan 8.380 nan 0.000 0.503 237 T N 0.631 115.113 114.554 -0.120 0.000 2.903 237 T HA -0.003 4.347 4.350 0.000 0.000 0.299 237 T C 0.174 174.746 174.700 -0.213 0.000 1.041 237 T CA 0.334 62.358 62.100 -0.127 0.000 1.138 237 T CB 0.228 69.043 68.868 -0.088 0.000 1.040 237 T HN -0.013 nan 8.240 nan 0.000 0.524 238 V N 3.755 123.431 119.914 -0.398 0.000 2.459 238 V HA 0.557 4.677 4.120 0.000 0.000 0.295 238 V C 0.291 176.160 176.094 -0.375 0.000 1.029 238 V CA -1.007 61.015 62.300 -0.465 0.000 0.874 238 V CB 1.892 33.171 31.823 -0.906 0.000 0.985 238 V HN 1.006 nan 8.190 nan 0.000 0.438 239 S N 5.901 121.492 115.700 -0.182 0.000 2.442 239 S HA 0.709 5.179 4.470 0.000 0.000 0.297 239 S C -0.595 173.997 174.600 -0.012 0.000 1.131 239 S CA -0.686 57.461 58.200 -0.087 0.000 1.092 239 S CB 0.708 63.876 63.200 -0.052 0.000 0.998 239 S HN 0.539 nan 8.310 nan 0.000 0.478 240 L N 3.669 124.921 121.223 0.049 0.000 2.439 240 L HA 0.480 4.820 4.340 0.000 0.000 0.261 240 L C 1.634 178.537 176.870 0.054 0.000 1.153 240 L CA -0.628 54.270 54.840 0.098 0.000 0.808 240 L CB 0.364 42.514 42.059 0.152 0.000 1.126 240 L HN 0.965 nan 8.230 nan 0.000 0.460 241 G N 0.816 109.647 108.800 0.052 0.000 2.913 241 G HA2 0.241 4.201 3.960 0.000 0.000 0.145 241 G HA3 0.241 4.201 3.960 0.000 0.000 0.145 241 G C 0.090 175.014 174.900 0.039 0.000 1.801 241 G CA 0.235 45.357 45.100 0.037 0.000 1.033 241 G HN 0.717 nan 8.290 nan 0.000 0.495 242 A N -0.056 122.787 122.820 0.038 0.000 3.015 242 A HA 0.508 4.828 4.320 0.000 0.000 0.293 242 A C 0.096 177.708 177.584 0.046 0.000 1.572 242 A CA -0.423 51.637 52.037 0.039 0.000 1.274 242 A CB -0.252 18.768 19.000 0.034 0.000 1.156 242 A HN 0.463 nan 8.150 nan 0.000 0.562 243 V N 3.289 123.234 119.914 0.052 0.000 2.399 243 V HA 0.132 4.252 4.120 0.000 0.000 0.245 243 V C 1.505 177.635 176.094 0.061 0.000 1.089 243 V CA 0.759 63.095 62.300 0.060 0.000 1.196 243 V CB -0.893 30.969 31.823 0.065 0.000 1.221 243 V HN 0.831 nan 8.190 nan 0.000 0.482 244 G N 4.100 112.935 108.800 0.060 0.000 2.873 244 G HA2 0.177 4.137 3.960 0.000 0.000 0.170 244 G HA3 0.177 4.137 3.960 0.000 0.000 0.170 244 G C 1.291 176.240 174.900 0.082 0.000 1.608 244 G CA 0.582 45.718 45.100 0.060 0.000 1.084 244 G HN 0.595 nan 8.290 nan 0.000 0.563 245 T N -0.750 113.854 114.554 0.083 0.000 2.643 245 T HA -0.039 4.311 4.350 0.000 0.000 0.256 245 T C 1.863 176.655 174.700 0.153 0.000 1.061 245 T CA 1.368 63.545 62.100 0.128 0.000 1.163 245 T CB -1.213 67.713 68.868 0.096 0.000 0.865 245 T HN 1.182 nan 8.240 nan 0.000 0.407 246 S N 2.450 118.194 115.700 0.073 0.000 2.715 246 S HA 0.263 4.733 4.470 0.000 0.000 0.318 246 S C 0.446 175.074 174.600 0.047 0.000 1.242 246 S CA -0.528 57.690 58.200 0.029 0.000 1.044 246 S CB -0.638 62.572 63.200 0.017 0.000 0.760 246 S HN 0.965 nan 8.310 nan 0.000 0.501 247 A N 3.906 126.725 122.820 -0.002 0.000 2.546 247 A HA 0.457 4.777 4.320 0.000 0.000 0.243 247 A C 0.139 177.739 177.584 0.027 0.000 1.063 247 A CA -0.415 51.636 52.037 0.023 0.000 0.757 247 A CB -0.059 18.910 19.000 -0.052 0.000 0.991 247 A HN 1.146 nan 8.150 nan 0.000 0.503 248 V N 3.293 123.236 119.914 0.048 0.000 2.448 248 V HA 0.301 4.421 4.120 0.000 0.000 0.295 248 V C 0.344 176.458 176.094 0.033 0.000 1.025 248 V CA -0.388 61.936 62.300 0.041 0.000 0.859 248 V CB 1.847 33.703 31.823 0.055 0.000 0.988 248 V HN 0.930 nan 8.190 nan 0.000 0.431 249 S N 5.923 121.634 115.700 0.020 0.000 2.523 249 S HA 0.519 4.989 4.470 0.000 0.000 0.275 249 S C -0.125 174.477 174.600 0.004 0.000 1.281 249 S CA -0.460 57.743 58.200 0.006 0.000 1.050 249 S CB 0.479 63.679 63.200 -0.000 0.000 0.937 249 S HN 0.494 nan 8.310 nan 0.000 0.492 250 L N 2.865 124.071 121.223 -0.028 0.000 2.361 250 L HA 0.313 4.653 4.340 0.000 0.000 0.278 250 L C 1.263 178.110 176.870 -0.038 0.000 1.113 250 L CA -0.515 54.282 54.840 -0.071 0.000 0.849 250 L CB 0.136 42.036 42.059 -0.264 0.000 1.155 250 L HN 0.788 nan 8.230 nan 0.000 0.452 251 G N 5.740 114.540 108.800 0.000 0.000 3.316 251 G HA2 0.336 4.296 3.960 0.000 0.000 0.255 251 G HA3 0.336 4.296 3.960 0.000 0.000 0.255 251 G C 0.259 175.160 174.900 0.001 0.000 0.880 251 G CA -0.471 44.631 45.100 0.002 0.000 1.956 251 G HN 0.416 nan 8.290 nan 0.000 0.634 252 L N 0.679 121.889 121.223 -0.021 0.000 2.397 252 L HA 0.373 4.713 4.340 0.000 0.000 0.271 252 L C 0.528 177.389 176.870 -0.016 0.000 1.148 252 L CA 0.073 54.903 54.840 -0.018 0.000 0.825 252 L CB 1.222 43.249 42.059 -0.054 0.000 1.117 252 L HN 0.089 nan 8.230 nan 0.000 0.456 253 T N 1.668 116.217 114.554 -0.007 0.000 2.876 253 T HA 0.642 4.992 4.350 0.000 0.000 0.289 253 T C -0.670 174.013 174.700 -0.028 0.000 1.014 253 T CA -0.498 61.592 62.100 -0.017 0.000 0.986 253 T CB 1.902 70.765 68.868 -0.008 0.000 1.021 253 T HN 0.664 nan 8.240 nan 0.000 0.458 254 A N 3.953 126.739 122.820 -0.057 0.000 2.287 254 A HA 0.759 5.079 4.320 0.000 0.000 0.317 254 A C -0.337 177.161 177.584 -0.143 0.000 1.220 254 A CA -0.803 51.176 52.037 -0.096 0.000 0.835 254 A CB 0.458 19.384 19.000 -0.123 0.000 1.180 254 A HN 0.844 nan 8.150 nan 0.000 0.500 255 N N 1.909 120.526 118.700 -0.139 0.000 2.225 255 N HA 0.346 5.086 4.740 0.000 0.000 0.298 255 N C -1.528 173.889 175.510 -0.155 0.000 1.076 255 N CA -0.464 52.502 53.050 -0.140 0.000 0.792 255 N CB 1.372 39.837 38.487 -0.035 0.000 1.498 255 N HN 0.570 nan 8.380 nan 0.000 0.474 256 Y N 0.847 121.102 120.300 -0.074 0.000 2.497 256 Y HA 0.315 4.865 4.550 0.000 0.000 0.334 256 Y C 0.893 176.740 175.900 -0.089 0.000 1.199 256 Y CA -0.022 58.002 58.100 -0.125 0.000 1.425 256 Y CB 0.689 38.983 38.460 -0.277 0.000 1.291 256 Y HN 0.598 nan 8.280 nan 0.000 0.562 257 A N 3.840 126.714 122.820 0.090 0.000 2.479 257 A HA 0.784 5.104 4.320 0.000 0.000 0.296 257 A C -0.938 176.660 177.584 0.023 0.000 1.121 257 A CA -1.156 50.904 52.037 0.038 0.000 0.743 257 A CB 1.407 20.418 19.000 0.019 0.000 1.323 257 A HN 0.807 nan 8.150 nan 0.000 0.415 258 R N 0.231 120.736 120.500 0.008 0.000 2.312 258 R HA 0.563 4.903 4.340 0.000 0.000 0.311 258 R C -0.033 176.266 176.300 -0.002 0.000 1.004 258 R CA -0.133 55.968 56.100 0.002 0.000 0.902 258 R CB 1.621 31.922 30.300 0.002 0.000 1.073 258 R HN 0.849 nan 8.270 nan 0.000 0.457 259 T N 0.669 115.222 114.554 -0.001 0.000 3.160 259 T HA 0.223 4.573 4.350 0.000 0.000 0.251 259 T C 1.497 176.194 174.700 -0.005 0.000 1.088 259 T CA 0.153 62.250 62.100 -0.005 0.000 1.119 259 T CB -0.198 68.670 68.868 0.001 0.000 2.590 259 T HN 0.738 nan 8.240 nan 0.000 0.482 260 G N 0.257 109.055 108.800 -0.004 0.000 3.248 260 G HA2 -0.066 3.894 3.960 0.000 0.000 0.228 260 G HA3 -0.066 3.894 3.960 0.000 0.000 0.228 260 G C 1.008 175.906 174.900 -0.003 0.000 1.100 260 G CA 1.630 46.727 45.100 -0.004 0.000 0.750 260 G HN 0.831 nan 8.290 nan 0.000 1.046 261 G N -1.096 107.704 108.800 -0.001 0.000 2.543 261 G HA2 0.408 4.368 3.960 0.000 0.000 0.202 261 G HA3 0.408 4.368 3.960 0.000 0.000 0.202 261 G C 0.406 175.307 174.900 0.002 0.000 1.897 261 G CA 0.713 45.813 45.100 -0.000 0.000 0.726 261 G HN 0.859 nan 8.290 nan 0.000 0.804 262 Q N 0.609 120.410 119.800 0.003 0.000 2.340 262 Q HA 0.517 4.857 4.340 0.000 0.000 0.249 262 Q C -1.149 174.857 176.000 0.010 0.000 0.957 262 Q CA -0.276 55.530 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 0.126 nan 8.270 nan 0.000 0.439 263 V N 3.000 122.925 119.914 0.018 0.000 2.407 263 V HA 0.273 4.393 4.120 0.000 0.000 0.278 263 V C -0.307 175.806 176.094 0.032 0.000 1.037 263 V CA -0.442 61.877 62.300 0.031 0.000 0.900 263 V CB 1.546 33.400 31.823 0.051 0.000 0.983 263 V HN 0.909 nan 8.190 nan 0.000 0.459 264 T N 4.962 119.533 114.554 0.028 0.000 2.842 264 T HA 0.562 4.912 4.350 0.000 0.000 0.308 264 T C 0.385 175.095 174.700 0.017 0.000 1.041 264 T CA -0.194 61.912 62.100 0.010 0.000 0.964 264 T CB 1.142 70.005 68.868 -0.008 0.000 0.972 264 T HN 0.930 nan 8.240 nan 0.000 0.460 265 A N 2.915 125.733 122.820 -0.003 0.000 2.583 265 A HA 0.613 4.933 4.320 0.000 0.000 0.231 265 A C 1.075 178.634 177.584 -0.042 0.000 1.065 265 A CA 0.709 52.714 52.037 -0.053 0.000 0.760 265 A CB -0.320 18.542 19.000 -0.230 0.000 1.001 265 A HN 1.263 nan 8.150 nan 0.000 0.509 266 G N 0.623 109.408 108.800 -0.024 0.000 2.404 266 G HA2 0.230 4.190 3.960 0.000 0.000 0.253 266 G HA3 0.230 4.190 3.960 0.000 0.000 0.253 266 G C -0.895 174.043 174.900 0.064 0.000 1.253 266 G CA -0.549 44.553 45.100 0.003 0.000 0.917 266 G HN 0.857 nan 8.290 nan 0.000 0.480 267 N N -0.526 118.219 118.700 0.075 0.000 2.444 267 N HA 0.496 5.236 4.740 0.000 0.000 0.271 267 N C -0.820 174.763 175.510 0.121 0.000 1.069 267 N CA -0.232 52.884 53.050 0.110 0.000 0.965 267 N CB 1.967 40.521 38.487 0.111 0.000 1.092 267 N HN 0.270 nan 8.380 nan 0.000 0.476 268 V N 2.916 122.929 119.914 0.165 0.000 2.448 268 V HA 0.307 4.427 4.120 0.000 0.000 0.295 268 V C -0.439 175.752 176.094 0.161 0.000 1.025 268 V CA -0.397 62.010 62.300 0.179 0.000 0.859 268 V CB 1.547 33.536 31.823 0.275 0.000 0.988 268 V HN 0.670 nan 8.190 nan 0.000 0.431 269 Q N 2.403 122.274 119.800 0.119 0.000 2.285 269 Q HA 0.550 4.890 4.340 0.000 0.000 0.269 269 Q C -1.216 174.827 176.000 0.072 0.000 1.030 269 Q CA -0.280 55.577 55.803 0.089 0.000 0.788 269 Q CB 2.503 31.286 28.738 0.076 0.000 1.266 269 Q HN 0.671 nan 8.270 nan 0.000 0.438 270 S N 2.774 118.502 115.700 0.047 0.000 2.502 270 S HA 0.642 5.112 4.470 0.000 0.000 0.304 270 S C -0.891 173.699 174.600 -0.017 0.000 1.097 270 S CA -0.488 57.730 58.200 0.030 0.000 1.045 270 S CB 0.644 63.856 63.200 0.020 0.000 1.019 270 S HN 0.453 nan 8.310 nan 0.000 0.481 271 I N 4.989 125.547 120.570 -0.020 0.000 2.355 271 I HA 0.518 4.688 4.170 0.000 0.000 0.288 271 I C -0.721 175.318 176.117 -0.130 0.000 0.999 271 I CA -0.415 60.854 61.300 -0.052 0.000 1.163 271 I CB 1.269 39.261 38.000 -0.013 0.000 1.316 271 I HN 0.417 nan 8.210 nan 0.000 0.454 272 I N 4.346 124.792 120.570 -0.207 0.000 2.569 272 I HA 0.592 4.762 4.170 0.000 0.000 0.296 272 I C 0.421 176.423 176.117 -0.192 0.000 1.028 272 I CA -0.517 60.575 61.300 -0.345 0.000 1.082 272 I CB 2.315 39.985 38.000 -0.551 0.000 1.264 272 I HN 0.633 nan 8.210 nan 0.000 0.429 273 G N 4.219 112.928 108.800 -0.153 0.000 2.417 273 G HA2 0.657 4.617 3.960 0.000 0.000 0.334 273 G HA3 0.657 4.617 3.960 0.000 0.000 0.334 273 G C -1.162 173.669 174.900 -0.114 0.000 1.150 273 G CA -0.393 44.654 45.100 -0.089 0.000 0.923 273 G HN 0.328 nan 8.290 nan 0.000 0.485 274 V N 0.676 120.533 119.914 -0.095 0.000 2.487 274 V HA 0.583 4.703 4.120 0.000 0.000 0.298 274 V C -0.096 175.910 176.094 -0.146 0.000 1.028 274 V CA -0.641 61.583 62.300 -0.128 0.000 0.860 274 V CB 1.805 33.597 31.823 -0.050 0.000 0.991 274 V HN 0.733 nan 8.190 nan 0.000 0.427 275 T N 5.357 119.675 114.554 -0.393 0.000 2.809 275 T HA 0.612 4.962 4.350 0.000 0.000 0.284 275 T C -0.698 173.753 174.700 -0.416 0.000 0.992 275 T CA -0.122 61.732 62.100 -0.409 0.000 0.957 275 T CB 0.454 68.787 68.868 -0.892 0.000 0.942 275 T HN 0.292 nan 8.240 nan 0.000 0.439 276 F N 2.618 122.500 119.950 -0.113 0.000 2.404 276 F HA 0.501 5.028 4.527 0.000 0.000 0.345 276 F C 0.313 176.064 175.800 -0.081 0.000 1.110 276 F CA -0.845 57.098 58.000 -0.095 0.000 1.130 276 F CB 1.043 39.980 39.000 -0.106 0.000 1.129 276 F HN 0.165 nan 8.300 nan 0.000 0.500 277 V N 4.210 124.105 119.914 -0.033 0.000 2.384 277 V HA 0.289 4.409 4.120 0.000 0.000 0.287 277 V C -0.790 175.262 176.094 -0.069 0.000 1.020 277 V CA -1.182 61.145 62.300 0.044 0.000 0.850 277 V CB 0.732 32.612 31.823 0.094 0.000 0.987 277 V HN 0.475 nan 8.190 nan 0.000 0.436 278 Y N 2.684 123.041 120.300 0.095 0.000 2.336 278 Y HA 0.438 4.988 4.550 0.000 0.000 0.335 278 Y C 0.698 176.633 175.900 0.058 0.000 1.046 278 Y CA 0.070 58.214 58.100 0.074 0.000 1.198 278 Y CB 1.224 39.718 38.460 0.057 0.000 1.182 278 Y HN 0.692 nan 8.280 nan 0.000 0.502 279 Q N 0.000 119.882 119.800 0.136 0.000 2.315 279 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 279 Q CA 0.000 55.858 55.803 0.092 0.000 1.022 279 Q CB 0.000 28.774 28.738 0.060 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481