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_N 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 3.111 125.281 122.820 -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 -0.667 0.000 0.684 2 A CB 1.414 20.222 19.000 -0.320 0.000 1.282 2 A HN 1.216 nan 8.150 nan 0.000 0.412 3 c N 0.160 118.569 118.600 -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 44.503 42.510 -0.071 0.000 1.770 3 c HN 1.142 nan 8.230 nan 0.000 0.466 4 K N -0.261 120.242 120.400 0.173 0.000 2.495 4 K HA 0.774 5.094 4.320 -0.000 0.000 0.268 4 K C -1.342 175.401 176.600 0.239 0.000 1.008 4 K CA -0.209 56.219 56.287 0.234 0.000 0.882 4 K CB 1.622 34.216 32.500 0.157 0.000 1.443 4 K HN 0.610 nan 8.250 nan 0.000 0.447 5 T N 0.557 115.263 114.554 0.253 0.000 2.929 5 T HA 0.378 4.728 4.350 -0.000 0.000 0.284 5 T C 1.193 176.036 174.700 0.238 0.000 1.014 5 T CA -0.164 62.070 62.100 0.224 0.000 1.051 5 T CB 1.592 70.605 68.868 0.242 0.000 1.028 5 T HN 0.673 nan 8.240 nan 0.000 0.485 6 A N 1.847 124.826 122.820 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 1.774 53.942 52.037 0.218 0.000 0.653 6 A CB -0.841 18.303 19.000 0.239 0.000 0.801 6 A HN 0.813 nan 8.150 nan 0.000 0.455 7 N N -0.837 117.955 118.700 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 1.205 54.335 53.050 0.134 0.000 0.879 7 N CB -0.314 38.283 38.487 0.184 0.000 0.984 7 N HN 0.517 nan 8.380 nan 0.000 0.453 8 G N -0.951 107.918 108.800 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 1.275 115.904 114.554 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 0.648 62.815 62.100 0.111 0.000 1.137 9 T CB 1.623 70.566 68.868 0.125 0.000 0.976 9 T HN 1.413 nan 8.240 nan 0.000 0.547 10 A N 2.727 125.595 122.820 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 0.921 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 1.920 122.495 120.570 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 2.363 40.253 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 0.137 177.370 177.300 -0.111 0.000 1.308 12 P CA -0.441 62.609 63.100 -0.084 0.000 0.743 12 P CB 1.121 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 1.642 177.526 176.117 -0.389 0.000 1.213 13 I CA 1.488 62.721 61.300 -0.111 0.000 1.436 13 I CB -0.992 36.979 38.000 -0.049 0.000 1.348 13 I HN 0.761 nan 8.210 nan 0.000 0.570 14 G N 4.536 112.924 108.800 -0.686 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 0.187 44.115 45.100 -1.952 0.000 0.718 14 G HN 1.037 nan 8.290 nan 0.000 0.519 15 G N -0.840 107.312 108.800 -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 45.833 45.100 -0.461 0.000 0.896 16 G HN 1.218 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 65.163 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 51.029 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 -0.039 118.667 118.700 0.011 0.000 2.499 19 N HA 0.560 5.300 4.740 -0.000 0.000 0.281 19 N C -0.772 174.651 175.510 -0.145 0.000 1.098 19 N CA -0.126 52.881 53.050 -0.072 0.000 0.979 19 N CB 1.595 39.928 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 -1.022 174.933 176.094 -0.232 0.000 1.035 20 V CA -0.768 61.495 62.300 -0.062 0.000 0.873 20 V CB 0.774 32.661 31.823 0.108 0.000 0.992 20 V HN 0.505 nan 8.190 nan 0.000 0.428 21 Y N 3.550 123.947 120.300 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 40.557 38.460 0.082 0.000 1.170 21 Y HN 0.572 nan 8.280 nan 0.000 0.470 22 V N 0.031 120.066 119.914 0.202 0.000 2.864 22 V HA 0.620 4.739 4.120 -0.000 0.000 0.314 22 V C -0.727 175.423 176.094 0.093 0.000 1.073 22 V CA -1.153 61.214 62.300 0.112 0.000 0.956 22 V CB 2.030 33.883 31.823 0.051 0.000 1.023 22 V HN 0.641 nan 8.190 nan 0.000 0.435 23 N N 2.759 121.495 118.700 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 -0.204 52.874 53.050 0.048 0.000 0.961 23 N CB 1.789 40.299 38.487 0.038 0.000 1.121 23 N HN 0.701 nan 8.380 nan 0.000 0.476 24 L N 1.107 122.345 121.223 0.024 0.000 2.329 24 L HA 0.527 4.867 4.340 -0.000 0.000 0.279 24 L C 0.637 177.514 176.870 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 4.056 126.877 122.820 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 0.916 64.040 63.100 0.041 0.000 0.790 26 P CB 0.205 31.925 31.700 0.033 0.000 0.780 27 V N 0.078 120.019 119.914 0.045 0.000 2.524 27 V HA 0.223 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 34.434 31.823 0.032 0.000 1.004 27 V HN -0.339 nan 8.190 nan 0.000 0.426 28 V N 4.208 124.166 119.914 0.073 0.000 2.604 28 V HA 0.609 4.729 4.120 -0.000 0.000 0.305 28 V C -0.013 176.113 176.094 0.054 0.000 1.043 28 V CA -0.861 61.490 62.300 0.084 0.000 0.888 28 V CB 1.910 33.831 31.823 0.163 0.000 0.995 28 V HN 0.755 nan 8.190 nan 0.000 0.429 29 N N 1.045 119.767 118.700 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 -0.246 3.713 3.960 -0.000 0.000 0.260 31 G HA3 -0.246 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 -0.066 119.766 119.800 0.052 0.000 2.214 32 Q HA 0.573 4.913 4.340 -0.000 0.000 0.251 32 Q C 0.149 176.212 176.000 0.104 0.000 0.936 32 Q CA -0.588 55.254 55.803 0.065 0.000 0.894 32 Q CB 0.739 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 0.513 119.274 118.700 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 -0.405 52.719 53.050 0.123 0.000 0.978 33 N CB 0.593 39.177 38.487 0.162 0.000 1.106 33 N HN 0.267 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 0.607 42.619 42.059 -0.080 0.000 1.206 34 L HN 0.256 nan 8.230 nan 0.000 0.429 35 V N 6.053 125.855 119.914 -0.187 0.000 2.406 35 V HA 0.290 4.410 4.120 -0.000 0.000 0.272 35 V C -0.040 175.875 176.094 -0.299 0.000 1.043 35 V CA -0.638 61.439 62.300 -0.371 0.000 0.915 35 V CB 1.351 32.894 31.823 -0.466 0.000 0.988 35 V HN 0.465 nan 8.190 nan 0.000 0.466 36 V N 3.513 123.225 119.914 -0.336 0.000 2.277 36 V HA 0.291 4.411 4.120 -0.000 0.000 0.269 36 V C 0.058 175.991 176.094 -0.267 0.000 1.036 36 V CA -0.584 61.567 62.300 -0.248 0.000 0.821 36 V CB 0.985 32.674 31.823 -0.224 0.000 1.052 36 V HN 0.807 nan 8.190 nan 0.000 0.462 37 D N 3.855 124.121 120.400 -0.222 0.000 2.336 37 D HA 0.265 4.905 4.640 -0.000 0.000 0.249 37 D C 0.615 176.812 176.300 -0.171 0.000 1.213 37 D CA 0.023 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 2.737 123.838 121.223 -0.202 0.000 2.567 38 L HA -0.015 4.325 4.340 -0.000 0.000 0.225 38 L C 2.262 178.993 176.870 -0.232 0.000 1.119 38 L CA 0.141 54.873 54.840 -0.179 0.000 0.871 38 L CB 0.003 41.967 42.059 -0.159 0.000 1.036 38 L HN 0.350 nan 8.230 nan 0.000 0.459 39 S N -2.486 113.061 115.700 -0.255 0.000 2.603 39 S HA -0.102 4.368 4.470 -0.000 0.000 0.229 39 S C 1.610 175.970 174.600 -0.401 0.000 0.972 39 S CA 1.246 59.263 58.200 -0.305 0.000 0.935 39 S CB -0.211 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 1.376 176.075 174.700 -0.001 0.000 1.020 40 T CA -0.084 61.987 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 0.292 176.165 176.000 -0.212 0.000 0.869 41 Q CA 0.375 56.131 55.803 -0.078 0.000 0.969 41 Q CB 1.373 30.076 28.738 -0.058 0.000 1.144 41 Q HN 0.435 nan 8.270 nan 0.000 0.577 42 I N 1.563 121.831 120.570 -0.503 0.000 2.330 42 I HA 0.336 4.506 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 0.785 38.251 38.000 -0.891 0.000 1.345 42 I HN -0.180 nan 8.210 nan 0.000 0.461 43 F N 4.803 124.669 119.950 -0.139 0.000 2.540 43 F HA 0.611 5.138 4.527 -0.000 0.000 0.317 43 F C 0.001 175.757 175.800 -0.074 0.000 1.104 43 F CA -0.590 57.397 58.000 -0.021 0.000 0.913 43 F CB 1.676 40.693 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 0.127 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 2.377 44.480 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 -0.250 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 0.716 119.620 118.700 0.340 0.000 2.458 46 N HA 0.002 4.742 4.740 -0.000 0.000 0.270 46 N C 0.226 175.847 175.510 0.185 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 2.375 122.785 120.400 0.016 0.000 2.162 47 D HA -0.107 4.533 4.640 -0.000 0.000 0.203 47 D C -0.231 175.703 176.300 -0.610 0.000 0.967 47 D CA 1.399 55.215 54.000 -0.306 0.000 0.840 47 D CB 0.302 40.785 40.800 -0.528 0.000 0.972 47 D HN 0.598 nan 8.370 nan 0.000 0.482 48 Y N -0.151 120.183 120.300 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 1.563 39.993 38.460 -0.050 0.000 1.144 48 Y HN -0.077 nan 8.280 nan 0.000 0.655 49 P HA -0.115 nan 4.420 nan 0.000 0.221 49 P C 0.548 177.900 177.300 0.085 0.000 1.150 49 P CA 1.257 64.414 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 -0.591 119.666 120.200 0.094 0.000 2.338 50 E HA -0.065 4.285 4.350 -0.000 0.000 0.197 50 E C 1.158 177.799 176.600 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 -1.648 112.955 114.554 0.081 0.000 2.992 51 T HA 0.321 4.671 4.350 -0.000 0.000 0.255 51 T C 0.579 175.331 174.700 0.087 0.000 0.938 51 T CA -0.264 61.882 62.100 0.077 0.000 0.895 51 T CB 0.604 69.511 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 -0.612 175.505 176.117 -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 4.009 118.511 114.554 -0.086 0.000 2.749 53 T HA 0.238 4.588 4.350 -0.000 0.000 0.287 53 T C -0.570 173.843 174.700 -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 2.368 122.586 120.400 -0.303 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 -0.003 53.814 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 0.561 120.811 120.300 -0.082 0.000 2.331 55 Y HA 0.443 4.993 4.550 -0.000 0.000 0.334 55 Y C -0.172 175.683 175.900 -0.075 0.000 0.960 55 Y CA -0.987 57.106 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 3.142 123.195 119.914 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 -0.572 61.838 62.300 0.183 0.000 0.865 56 V CB 2.007 33.923 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 0.239 0.000 2.940 57 T HA 0.615 4.965 4.350 -0.000 0.000 0.288 57 T C -0.735 174.001 174.700 0.060 0.000 1.033 57 T CA -0.343 61.816 62.100 0.098 0.000 1.033 57 T CB 1.464 70.353 68.868 0.036 0.000 1.079 57 T HN 0.547 nan 8.240 nan 0.000 0.496 58 L N 3.542 124.519 121.223 -0.410 0.000 2.287 58 L HA 0.423 4.763 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 2.695 122.513 119.800 0.028 0.000 2.123 59 Q HA -0.034 4.305 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 0.932 56.739 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 -1.579 118.963 120.500 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 1.432 110.341 108.800 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 -0.479 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 0.019 174.467 174.600 -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 2.009 124.491 122.820 -0.562 0.000 2.320 63 A HA 0.905 5.225 4.320 -0.000 0.000 0.334 63 A C -1.508 175.775 177.584 -0.502 0.000 1.147 63 A CA -0.466 51.375 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 -0.483 119.824 120.300 0.012 0.000 2.638 64 Y HA 0.507 5.057 4.550 -0.000 0.000 0.335 64 Y C 1.213 177.130 175.900 0.027 0.000 1.155 64 Y CA 0.150 58.252 58.100 0.004 0.000 1.046 64 Y CB 1.624 40.072 38.460 -0.019 0.000 1.303 64 Y HN 1.390 nan 8.280 nan 0.000 0.460 65 G N 1.188 110.123 108.800 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 1.154 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 -0.861 108.032 108.800 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 1.072 nan 8.290 nan 0.000 0.547 67 V N 0.688 120.741 119.914 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 1.621 64.061 62.300 0.232 0.000 1.015 67 V CB -0.555 31.328 31.823 0.099 0.000 0.642 67 V HN 0.349 nan 8.190 nan 0.000 0.446 68 L N -0.057 121.234 121.223 0.113 0.000 2.127 68 L HA -0.138 4.202 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 2.147 57.006 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 0.070 115.824 115.700 0.091 0.000 2.387 69 S HA 0.060 4.530 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 0.894 59.130 58.200 0.060 0.000 0.959 69 S CB -0.197 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 -1.267 174.019 175.510 -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 0.698 120.669 119.950 0.034 0.000 2.628 71 F HA 0.425 4.952 4.527 -0.000 0.000 0.309 71 F C -0.225 175.604 175.800 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 1.511 117.381 115.700 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 2.169 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 1.058 109.976 108.800 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 -0.852 174.181 174.900 0.221 0.000 1.246 73 G CA 0.046 45.268 45.100 0.202 0.000 0.889 73 G HN 1.557 nan 8.290 nan 0.000 0.486 74 T N -2.625 112.059 114.554 0.218 0.000 2.906 74 T HA 0.714 5.064 4.350 -0.000 0.000 0.295 74 T C -1.026 173.788 174.700 0.191 0.000 1.061 74 T CA -0.579 61.641 62.100 0.200 0.000 1.000 74 T CB 1.907 70.828 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 -0.824 61.533 62.300 0.094 0.000 0.868 75 V CB 1.132 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 0.714 33.324 32.500 0.183 0.000 1.124 76 K HN 0.759 nan 8.250 nan 0.000 0.469 77 Y N 3.518 123.866 120.300 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 57.831 58.100 0.001 0.000 1.167 77 Y CB 1.449 39.922 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 1.639 59.619 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 2.276 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 45.646 45.100 -0.082 0.000 0.659 79 G HN 1.455 nan 8.290 nan 0.000 0.533 80 S N -0.345 115.324 115.700 -0.050 0.000 2.532 80 S HA 0.700 5.170 4.470 -0.000 0.000 0.299 80 S C 0.120 174.548 174.600 -0.287 0.000 1.105 80 S CA -0.078 58.019 58.200 -0.172 0.000 1.018 80 S CB 1.659 64.783 63.200 -0.125 0.000 1.021 80 S HN 0.460 nan 8.310 nan 0.000 0.483 81 S N 2.769 118.222 115.700 -0.412 0.000 2.562 81 S HA 0.639 5.109 4.470 -0.000 0.000 0.275 81 S C -1.298 172.905 174.600 -0.663 0.000 1.281 81 S CA -0.280 57.697 58.200 -0.371 0.000 1.045 81 S CB 0.272 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 0.523 120.844 120.300 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 38.959 38.460 0.053 0.000 1.289 82 Y HN 0.420 nan 8.280 nan 0.000 0.471 83 P HA -0.050 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 3.725 123.714 119.950 0.064 0.000 2.579 84 F HA 0.447 4.974 4.527 -0.000 0.000 0.325 84 F C -2.626 173.190 175.800 0.027 0.000 1.162 84 F CA -2.844 55.184 58.000 0.046 0.000 0.946 84 F CB 1.311 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 0.120 nan 4.420 nan 0.000 0.266 85 P C -0.401 176.781 177.300 -0.198 0.000 1.195 85 P CA 0.094 62.804 63.100 -0.649 0.000 0.768 85 P CB 0.555 31.981 31.700 -0.457 0.000 0.838 86 T N -1.281 113.224 114.554 -0.082 0.000 2.802 86 T HA 0.251 4.601 4.350 -0.000 0.000 0.305 86 T C 0.947 175.636 174.700 -0.017 0.000 1.053 86 T CA 0.339 62.455 62.100 0.027 0.000 1.058 86 T CB 0.242 69.148 68.868 0.063 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 0.004 0.000 3.087 87 T HA 0.418 4.767 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 0.143 62.240 62.100 -0.005 0.000 0.894 87 T CB -0.231 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 64.865 63.200 -0.028 0.000 1.111 88 S HN 0.436 nan 8.310 nan 0.000 0.465 89 E N 0.844 120.989 120.200 -0.091 0.000 2.338 89 E HA 0.377 4.727 4.350 -0.000 0.000 0.272 89 E C -0.125 176.349 176.600 -0.210 0.000 1.029 89 E CA -0.310 56.012 56.400 -0.130 0.000 0.872 89 E CB 0.870 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 4.482 118.837 114.554 -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 -0.642 176.720 177.300 0.104 0.000 1.261 91 P CA -0.688 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 -0.358 120.195 120.500 0.088 0.000 2.643 92 R HA 0.427 4.767 4.340 -0.000 0.000 0.270 92 R C -1.031 175.408 176.300 0.232 0.000 1.061 92 R CA -0.508 55.681 56.100 0.148 0.000 1.107 92 R CB -0.090 30.234 30.300 0.040 0.000 0.999 92 R HN 0.172 nan 8.270 nan 0.000 0.460 93 V N 4.000 124.111 119.914 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 1.800 33.750 31.823 0.212 0.000 0.992 93 V HN 0.694 nan 8.190 nan 0.000 0.428 94 V N 6.357 126.386 119.914 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 -0.010 62.418 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 0.711 nan 8.190 nan 0.000 0.466 95 Y N 6.327 126.672 120.300 0.076 0.000 2.369 95 Y HA 0.461 5.011 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 -0.691 57.471 58.100 0.103 0.000 1.186 95 Y CB 1.288 39.861 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 -0.932 174.641 175.510 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 39.755 38.487 0.060 0.000 1.284 96 N HN 0.344 nan 8.380 nan 0.000 0.488 97 S N 0.041 115.831 115.700 0.150 0.000 2.580 97 S HA 0.254 4.724 4.470 -0.000 0.000 0.281 97 S C -0.141 174.548 174.600 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 0.765 121.301 120.500 0.060 0.000 2.254 98 R HA 0.158 4.498 4.340 -0.000 0.000 0.195 98 R C 0.060 176.283 176.300 -0.129 0.000 0.957 98 R CA 0.458 56.529 56.100 -0.048 0.000 1.024 98 R CB 0.074 30.314 30.300 -0.100 0.000 0.952 98 R HN 0.583 nan 8.270 nan 0.000 0.484 99 T N 1.633 116.177 114.554 -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 69.683 68.868 -0.005 0.000 0.902 99 T HN 0.048 nan 8.240 nan 0.000 0.528 100 D N 3.631 124.068 120.400 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 34.744 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 0.262 102 P C -0.891 176.529 177.300 0.200 0.000 1.182 102 P CA 0.164 63.320 63.100 0.092 0.000 0.761 102 P CB 0.171 31.886 31.700 0.025 0.000 0.795 103 W N 7.727 128.961 121.300 -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 -2.632 54.698 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 0.100 nan 4.420 nan 0.000 0.219 104 P C -0.711 176.261 177.300 -0.547 0.000 1.832 104 P CA 0.204 63.050 63.100 -0.424 0.000 1.014 104 P CB 0.498 31.953 31.700 -0.408 0.000 1.939 105 V N 1.514 121.081 119.914 -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 33.369 31.823 -0.787 0.000 1.001 105 V HN 0.473 nan 8.190 nan 0.000 0.431 106 A N 4.483 127.175 122.820 -0.214 0.000 2.513 106 A HA 0.779 5.099 4.320 -0.000 0.000 0.296 106 A C -1.905 175.544 177.584 -0.225 0.000 1.052 106 A CA -0.450 51.447 52.037 -0.233 0.000 0.714 106 A CB 1.292 20.168 19.000 -0.207 0.000 1.279 106 A HN 0.546 nan 8.150 nan 0.000 0.397 107 L N 2.093 123.100 121.223 -0.360 0.000 2.289 107 L HA 0.461 4.801 4.340 -0.000 0.000 0.285 107 L C -0.952 175.705 176.870 -0.355 0.000 1.049 107 L CA -0.360 54.274 54.840 -0.344 0.000 0.804 107 L CB 0.257 42.036 42.059 -0.467 0.000 1.195 107 L HN 0.639 nan 8.230 nan 0.000 0.428 108 Y N 4.514 124.748 120.300 -0.110 0.000 2.717 108 Y HA 0.495 5.045 4.550 -0.000 0.000 0.329 108 Y C -0.220 175.681 175.900 0.001 0.000 1.017 108 Y CA -0.399 57.672 58.100 -0.049 0.000 1.275 108 Y CB 0.681 39.122 38.460 -0.031 0.000 1.109 108 Y HN 0.341 nan 8.280 nan 0.000 0.511 109 L N 3.702 124.962 121.223 0.061 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 54.308 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 1.810 116.578 114.554 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 1.469 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 62.341 63.100 -0.415 0.000 0.786 111 P CB 0.720 32.087 31.700 -0.555 0.000 0.927 112 V N 0.074 119.878 119.914 -0.183 0.000 2.509 112 V HA 0.235 4.355 4.120 -0.000 0.000 0.284 112 V C 1.680 177.716 176.094 -0.097 0.000 1.047 112 V CA 0.176 62.421 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 2.638 118.302 115.700 -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 1.879 60.047 58.200 -0.053 0.000 1.009 113 S CB -1.046 62.134 63.200 -0.033 0.000 0.803 113 S HN 1.770 nan 8.310 nan 0.000 0.486 114 S N 1.079 116.752 115.700 -0.045 0.000 2.603 114 S HA 0.580 5.050 4.470 -0.000 0.000 0.220 114 S C 0.607 175.177 174.600 -0.051 0.000 0.967 114 S CA -0.138 58.041 58.200 -0.034 0.000 0.920 114 S CB -0.494 62.696 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 1.044 178.574 177.584 -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 1.082 nan 8.150 nan 0.000 0.496 116 G N -1.203 107.557 108.800 -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 0.559 175.451 174.900 -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 0.171 108.969 108.800 -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 -0.115 174.802 174.900 0.027 0.000 2.057 117 G CA 0.460 45.569 45.100 0.015 0.000 0.800 117 G HN 0.590 nan 8.290 nan 0.000 0.700 118 V N 2.222 122.159 119.914 0.039 0.000 2.221 118 V HA 0.436 4.556 4.120 -0.000 0.000 0.258 118 V C 1.492 177.632 176.094 0.077 0.000 1.179 118 V CA 0.051 62.386 62.300 0.059 0.000 1.022 118 V CB 0.061 31.919 31.823 0.058 0.000 1.228 118 V HN 0.724 nan 8.190 nan 0.000 0.487 119 A N 5.220 128.092 122.820 0.087 0.000 1.859 119 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 119 A C 0.942 178.660 177.584 0.224 0.000 1.198 119 A CA 1.583 53.700 52.037 0.134 0.000 0.629 119 A CB -0.145 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 -0.904 119.799 120.570 0.222 0.000 2.378 120 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 120 I C -0.183 176.009 176.117 0.125 0.000 0.992 120 I CA -0.515 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 5.697 126.165 120.400 0.114 0.000 2.316 121 K HA 0.516 4.836 4.320 -0.000 0.000 0.289 121 K C 0.019 176.682 176.600 0.104 0.000 1.070 121 K CA -0.269 56.077 56.287 0.099 0.000 0.928 121 K CB 0.748 33.303 32.500 0.092 0.000 1.039 121 K HN 0.679 nan 8.250 nan 0.000 0.480 122 A N 3.456 126.331 122.820 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 1.082 53.176 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 1.153 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 0.569 175.635 174.900 0.276 0.000 0.990 123 G CA 0.830 46.040 45.100 0.183 0.000 0.627 123 G HN 2.283 nan 8.290 nan 0.000 0.522 124 S N 0.604 116.447 115.700 0.239 0.000 2.562 124 S HA 0.684 5.153 4.470 -0.000 0.000 0.275 124 S C 0.378 175.058 174.600 0.133 0.000 1.281 124 S CA -0.561 57.768 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 1.328 nan 8.310 nan 0.000 0.503 125 L N 3.487 124.682 121.223 -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 -0.154 0.000 1.217 125 L CA 0.438 54.991 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 1.615 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 0.348 0.000 2.350 128 V HA 0.448 4.568 4.120 -0.000 0.000 0.285 128 V C -0.690 175.593 176.094 0.316 0.000 1.014 128 V CA -0.148 62.318 62.300 0.276 0.000 0.831 128 V CB 0.986 32.972 31.823 0.272 0.000 1.000 128 V HN 0.664 nan 8.190 nan 0.000 0.433 129 L N 6.124 127.557 121.223 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 0.468 0.000 1.013 129 L CA -0.357 54.737 54.840 0.423 0.000 0.819 129 L CB 1.832 44.196 42.059 0.509 0.000 1.227 129 L HN 0.459 nan 8.230 nan 0.000 0.417 130 I N 4.749 125.537 120.570 0.364 0.000 2.312 130 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 130 I C -0.277 176.044 176.117 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 39.882 38.000 0.171 0.000 1.371 130 I HN 0.481 nan 8.210 nan 0.000 0.468 131 L N 8.014 129.422 121.223 0.308 0.000 2.276 131 L HA 0.467 4.807 4.340 -0.000 0.000 0.286 131 L C -0.127 176.862 176.870 0.198 0.000 1.061 131 L CA -0.339 54.593 54.840 0.153 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 0.146 0.000 0.849 132 R CB 1.249 31.610 30.300 0.102 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 -0.333 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 -0.371 174.349 174.700 0.033 0.000 0.932 134 T CA -0.656 61.448 62.100 0.006 0.000 1.043 134 T CB 1.178 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 52.183 53.050 -0.026 0.000 0.883 135 N CB 0.124 38.613 38.487 0.003 0.000 1.435 135 N HN 0.823 nan 8.380 nan 0.000 0.532 136 N N -1.840 116.872 118.700 0.021 0.000 2.322 136 N HA 0.073 4.813 4.740 -0.000 0.000 0.216 136 N C -0.332 175.279 175.510 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 0.157 0.000 1.034 136 N HN 0.445 nan 8.380 nan 0.000 0.484 137 Y N 2.176 122.495 120.300 0.032 0.000 2.662 137 Y HA 0.218 4.768 4.550 -0.000 0.000 0.205 137 Y C 0.864 176.783 175.900 0.032 0.000 0.979 137 Y CA 0.319 58.439 58.100 0.034 0.000 1.320 137 Y CB -0.185 38.301 38.460 0.043 0.000 1.075 137 Y HN 0.156 nan 8.280 nan 0.000 0.472 138 N N -0.820 117.959 118.700 0.132 0.000 2.645 138 N HA 0.173 4.913 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 0.080 53.136 53.050 0.010 0.000 0.909 138 N CB 0.541 39.080 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 -0.107 0.000 1.009 139 S CA -0.820 57.359 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 1.652 121.962 120.400 -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 0.607 120.465 120.400 -0.905 0.000 2.445 141 D HA 0.168 4.808 4.640 -0.000 0.000 0.236 141 D C -1.692 174.400 176.300 -0.346 0.000 1.315 141 D CA -0.402 53.329 54.000 -0.447 0.000 0.924 141 D CB -0.238 40.431 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 0.160 0.000 1.091 142 F CA -0.918 57.139 58.000 0.095 0.000 0.972 142 F CB 1.881 40.972 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 0.245 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 1.721 121.611 119.950 -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 -0.966 56.827 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 3.084 122.714 119.914 -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 -0.656 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 4.608 123.414 118.700 0.177 0.000 2.439 147 N HA 0.291 5.031 4.740 -0.000 0.000 0.249 147 N C -0.552 174.982 175.510 0.040 0.000 1.003 147 N CA -0.300 52.792 53.050 0.069 0.000 0.942 147 N CB 1.425 39.978 38.487 0.111 0.000 1.115 147 N HN 0.230 nan 8.380 nan 0.000 0.505 148 I N 2.825 123.349 120.570 -0.076 0.000 2.359 148 I HA 0.324 4.494 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 0.191 38.203 38.000 0.019 0.000 1.366 148 I HN 0.296 nan 8.210 nan 0.000 0.466 149 Y N 3.069 123.343 120.300 -0.044 0.000 2.442 149 Y HA 0.579 5.129 4.550 -0.000 0.000 0.344 149 Y C 0.504 176.453 175.900 0.082 0.000 0.976 149 Y CA -0.876 57.236 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 2.215 125.173 122.820 0.231 0.000 2.477 150 A HA 0.158 4.478 4.320 -0.000 0.000 0.246 150 A C 0.709 178.419 177.584 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 -0.223 175.344 175.510 0.094 0.000 1.016 151 N CA 1.062 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 0.010 118.761 118.700 0.085 0.000 2.235 152 N HA 0.133 4.873 4.740 -0.000 0.000 0.293 152 N C -1.378 174.175 175.510 0.073 0.000 1.083 152 N CA -0.554 52.537 53.050 0.068 0.000 0.801 152 N CB 1.057 39.576 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 0.020 4.660 4.640 -0.000 0.000 0.229 153 D C -0.172 176.175 176.300 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 2.942 122.916 119.914 0.100 0.000 2.417 154 V HA 0.303 4.423 4.120 -0.000 0.000 0.291 154 V C 0.408 176.572 176.094 0.116 0.000 1.024 154 V CA -0.817 61.550 62.300 0.112 0.000 0.861 154 V CB 1.969 33.887 31.823 0.158 0.000 0.985 154 V HN 0.214 nan 8.190 nan 0.000 0.436 155 V N 5.251 125.218 119.914 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 2.137 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 6.532 126.463 119.914 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 1.696 33.480 31.823 -0.065 0.000 0.985 156 V HN 0.768 nan 8.190 nan 0.000 0.443 157 P HA 0.157 nan 4.420 nan 0.000 0.282 157 P C 0.077 177.360 177.300 -0.028 0.000 1.274 157 P CA 0.035 63.127 63.100 -0.013 0.000 0.770 157 P CB 0.516 32.210 31.700 -0.011 0.000 0.867 158 T N 2.440 116.980 114.554 -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 -0.033 62.049 62.100 -0.030 0.000 1.142 158 T CB -0.165 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 2.592 111.350 108.800 -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 44.542 45.100 -0.116 0.000 0.994 159 G HN 1.058 nan 8.290 nan 0.000 0.493 160 G N -1.798 106.845 108.800 -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 -0.002 174.842 174.900 -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 -1.224 117.407 118.600 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 44.173 42.510 0.021 0.000 2.306 161 c HN 0.694 nan 8.230 nan 0.000 0.527 162 D N 1.049 121.243 120.400 -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 1.505 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 1.952 121.734 119.914 -0.221 0.000 2.192 163 V HA 0.211 4.330 4.120 -0.000 0.000 0.264 163 V C 0.610 176.598 176.094 -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 3.164 118.821 115.700 -0.072 0.000 2.519 164 S HA 0.497 4.967 4.470 -0.000 0.000 0.310 164 S C 1.288 175.863 174.600 -0.041 0.000 1.201 164 S CA 0.313 58.493 58.200 -0.033 0.000 1.179 164 S CB 0.290 63.492 63.200 0.004 0.000 1.104 164 S HN 1.091 nan 8.310 nan 0.000 0.527 165 A N 7.038 129.836 122.820 -0.038 0.000 1.935 165 A HA 0.076 4.396 4.320 -0.000 0.000 0.211 165 A C 1.987 179.556 177.584 -0.025 0.000 1.388 165 A CA 0.930 52.949 52.037 -0.029 0.000 0.600 165 A CB -0.696 18.289 19.000 -0.025 0.000 1.011 165 A HN 0.924 nan 8.150 nan 0.000 0.481 166 R N 0.372 120.859 120.500 -0.022 0.000 2.445 166 R HA -0.288 4.052 4.340 -0.000 0.000 0.174 166 R C -0.321 175.969 176.300 -0.017 0.000 0.832 166 R CA 2.414 58.502 56.100 -0.019 0.000 0.288 166 R CB -1.918 28.371 30.300 -0.018 0.000 0.642 166 R HN 0.891 nan 8.270 nan 0.000 0.242 167 D N -2.720 117.669 120.400 -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 -0.441 53.550 54.000 -0.016 0.000 0.759 167 D CB 1.117 41.911 40.800 -0.011 0.000 1.349 167 D HN 0.005 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 3.303 123.218 119.914 0.001 0.000 2.530 170 V HA 0.397 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 1.002 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 0.484 4.834 4.350 -0.000 0.000 0.282 171 T C 0.974 175.735 174.700 0.102 0.000 0.990 171 T CA -0.403 61.688 62.100 -0.016 0.000 1.028 171 T CB 1.467 70.282 68.868 -0.089 0.000 0.951 171 T HN 0.468 nan 8.240 nan 0.000 0.460 172 L N 3.125 124.401 121.223 0.088 0.000 2.209 172 L HA 0.231 4.571 4.340 -0.000 0.000 0.207 172 L C -1.440 175.604 176.870 0.289 0.000 1.094 172 L CA 0.696 55.660 54.840 0.206 0.000 0.790 172 L CB -1.075 41.067 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 -0.162 177.523 177.300 0.641 0.000 0.563 173 P CA 0.368 63.852 63.100 0.639 0.000 2.509 173 P CB 0.226 32.187 31.700 0.436 0.000 1.141 174 D N -0.394 120.133 120.400 0.211 0.000 8.334 174 D HA -0.269 4.370 4.640 -0.000 0.000 0.194 174 D C 0.239 176.687 176.300 0.247 0.000 2.171 174 D CA 2.276 56.361 54.000 0.143 0.000 0.778 174 D CB -0.901 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 -3.008 117.308 120.300 0.026 0.000 4.929 175 Y HA -0.212 4.338 4.550 -0.000 0.000 0.252 175 Y C -0.977 174.966 175.900 0.073 0.000 0.950 175 Y CA 0.697 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 0.130 31.894 31.700 0.106 0.000 0.898 177 G N 0.525 109.418 108.800 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 0.350 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 0.266 63.469 63.200 0.005 0.000 1.657 178 S HN 1.121 nan 8.310 nan 0.000 0.482 179 V N 2.507 122.392 119.914 -0.049 0.000 2.397 179 V HA 0.367 4.487 4.120 -0.000 0.000 0.262 179 V C -2.107 173.964 176.094 -0.039 0.000 1.047 179 V CA -1.980 60.295 62.300 -0.041 0.000 1.003 179 V CB -0.548 31.239 31.823 -0.060 0.000 1.037 179 V HN 0.425 nan 8.190 nan 0.000 0.480 180 P HA 0.146 nan 4.420 nan 0.000 0.262 180 P C -0.415 176.866 177.300 -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 6.139 126.687 120.570 -0.037 0.000 2.331 181 I HA 0.227 4.397 4.170 -0.000 0.000 0.292 181 I C -1.862 174.232 176.117 -0.039 0.000 0.998 181 I CA -2.551 58.724 61.300 -0.043 0.000 1.267 181 I CB 0.553 38.520 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 63.629 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 3.041 124.245 121.223 -0.032 0.000 2.676 183 L HA 0.292 4.632 4.340 -0.000 0.000 0.262 183 L C -0.119 176.739 176.870 -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 0.149 114.692 114.554 -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 2.290 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 0.041 119.965 119.914 0.018 0.000 2.709 185 V HA 0.840 4.960 4.120 -0.000 0.000 0.308 185 V C -1.165 175.003 176.094 0.124 0.000 1.062 185 V CA -1.423 60.880 62.300 0.005 0.000 0.901 185 V CB 0.903 32.707 31.823 -0.030 0.000 1.003 185 V HN 1.154 nan 8.190 nan 0.000 0.425 186 Y N 1.951 122.216 120.300 -0.058 0.000 2.477 186 Y HA 0.888 5.438 4.550 -0.000 0.000 0.347 186 Y C -0.828 175.065 175.900 -0.013 0.000 0.981 186 Y CA -0.973 57.111 58.100 -0.027 0.000 1.033 186 Y CB 1.809 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 3.703 122.298 118.600 -0.009 0.000 2.441 187 c HA 0.761 5.331 4.570 -0.000 0.000 0.318 187 c C 1.383 175.453 174.090 -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 43.413 42.510 0.014 0.000 2.125 187 c HN 1.159 nan 8.230 nan 0.000 0.479 188 A N 1.936 124.706 122.820 -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 1.588 53.617 52.037 -0.013 0.000 0.613 188 A CB -0.248 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 0.122 176.739 176.600 0.029 0.000 1.083 189 K CA 0.114 56.405 56.287 0.007 0.000 0.918 189 K CB 0.018 32.518 32.500 0.001 0.000 1.089 189 K HN 0.378 nan 8.250 nan 0.000 0.473 190 S N 4.268 119.987 115.700 0.033 0.000 2.544 190 S HA 0.124 4.594 4.470 -0.000 0.000 0.290 190 S C -0.007 174.621 174.600 0.046 0.000 1.276 190 S CA 0.140 58.365 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 0.670 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 -1.798 174.233 176.000 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 -1.452 174.054 175.510 -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 2.424 193 L HA 0.776 5.115 4.340 -0.000 0.000 0.258 193 L C 0.093 176.946 176.870 -0.029 0.000 0.995 193 L CA -0.823 53.966 54.840 -0.084 0.000 0.821 193 L CB 2.519 44.535 42.059 -0.072 0.000 1.383 193 L HN 0.581 nan 8.230 nan 0.000 0.410 194 G N 0.387 109.152 108.800 -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 -1.412 118.734 120.300 -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 -0.174 0.000 1.089 195 Y CA -2.203 55.604 58.100 -0.489 0.000 1.049 195 Y CB 1.786 39.711 38.460 -0.892 0.000 1.296 195 Y HN 1.017 nan 8.280 nan 0.000 0.470 196 Y N 0.503 120.733 120.300 -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 0.907 39.311 38.460 -0.094 0.000 1.330 196 Y HN 0.794 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 0.047 177.115 176.870 0.329 0.000 1.107 197 L CA -0.748 54.214 54.840 0.204 0.000 0.806 197 L CB 1.617 43.822 42.059 0.243 0.000 1.146 197 L HN 0.903 nan 8.230 nan 0.000 0.447 198 S N 0.325 116.162 115.700 0.228 0.000 2.541 198 S HA 0.971 5.441 4.470 -0.000 0.000 0.280 198 S C -0.462 174.276 174.600 0.231 0.000 1.112 198 S CA -0.331 58.026 58.200 0.262 0.000 0.925 198 S CB 2.313 65.626 63.200 0.189 0.000 1.067 198 S HN 1.151 nan 8.310 nan 0.000 0.479 199 G N 0.768 109.766 108.800 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 -1.032 174.076 174.900 0.346 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 1.332 116.033 114.554 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 0.140 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 1.690 116.234 114.554 -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 -0.458 61.544 62.100 -0.163 0.000 1.025 201 T CB 1.083 69.784 68.868 -0.278 0.000 0.977 201 T HN 0.641 nan 8.240 nan 0.000 0.458 202 A N 2.960 125.720 122.820 -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 52.205 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 -1.335 119.014 120.400 -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 0.302 123.090 122.820 -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 1.023 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 3.942 3.960 -0.000 0.000 0.208 205 G HA3 -0.017 3.942 3.960 -0.000 0.000 0.208 205 G C 0.618 175.462 174.900 -0.095 0.000 1.159 205 G CA 0.380 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 -0.080 118.547 118.700 -0.121 0.000 2.710 206 N HA -0.256 4.484 4.740 -0.000 0.000 0.249 206 N C 1.367 176.720 175.510 -0.262 0.000 1.059 206 N CA 0.688 53.630 53.050 -0.180 0.000 0.720 206 N CB -0.689 37.726 38.487 -0.120 0.000 0.983 206 N HN 0.537 nan 8.380 nan 0.000 0.544 207 S N -1.457 114.092 115.700 -0.252 0.000 2.526 207 S HA 0.299 4.769 4.470 -0.000 0.000 0.220 207 S C 0.545 174.929 174.600 -0.360 0.000 1.017 207 S CA -0.381 57.668 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 2.706 123.061 120.570 -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 -0.331 0.000 1.008 208 I CA -0.744 60.410 61.300 -0.242 0.000 1.226 208 I CB 0.812 38.750 38.000 -0.103 0.000 1.371 208 I HN 0.080 nan 8.210 nan 0.000 0.468 209 F N 3.552 123.505 119.950 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 0.880 39.885 39.000 0.008 0.000 1.163 209 F HN 0.352 nan 8.300 nan 0.000 0.547 210 T N 2.695 117.358 114.554 0.181 0.000 2.870 210 T HA -0.010 4.340 4.350 -0.000 0.000 0.300 210 T C 0.182 174.950 174.700 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 68.916 68.868 0.080 0.000 0.920 210 T HN 0.566 nan 8.240 nan 0.000 0.537 211 N N 1.733 120.487 118.700 0.090 0.000 2.357 211 N HA -0.031 4.709 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 0.039 53.139 53.050 0.084 0.000 0.862 211 N CB 0.423 38.954 38.487 0.073 0.000 1.066 211 N HN 0.738 nan 8.380 nan 0.000 0.468 212 T N -0.045 114.550 114.554 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 69.261 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 1.137 178.753 177.584 0.054 0.000 1.082 213 A CA -0.217 51.861 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 -0.137 115.605 115.700 0.070 0.000 2.687 214 S HA 0.192 4.662 4.470 -0.000 0.000 0.247 214 S C -0.234 174.414 174.600 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 3.955 123.920 119.950 0.026 0.000 2.567 215 F HA 0.447 4.974 4.527 -0.000 0.000 0.352 215 F C 0.541 176.355 175.800 0.024 0.000 1.229 215 F CA 0.242 58.255 58.000 0.022 0.000 1.228 215 F CB -0.120 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 4.132 119.529 115.700 -0.505 0.000 3.416 216 S HA -0.119 4.351 4.470 -0.000 0.000 0.534 216 S C -2.960 171.560 174.600 -0.133 0.000 0.664 216 S CA -0.767 57.178 58.200 -0.426 0.000 1.377 216 S CB -0.727 62.172 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 -0.398 176.901 177.300 -0.003 0.000 1.283 217 P CA -0.286 62.803 63.100 -0.017 0.000 0.835 217 P CB 1.214 32.908 31.700 -0.009 0.000 1.017 218 A N 3.422 126.265 122.820 0.039 0.000 2.524 218 A HA 0.070 4.390 4.320 -0.000 0.000 0.250 218 A C 0.421 178.024 177.584 0.030 0.000 1.078 218 A CA 0.016 52.085 52.037 0.053 0.000 0.761 218 A CB -0.541 18.526 19.000 0.112 0.000 1.012 218 A HN 0.520 nan 8.150 nan 0.000 0.500 219 Q N 0.912 120.722 119.800 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 0.819 56.627 55.803 0.009 0.000 0.881 219 Q CB 0.831 29.568 28.738 -0.000 0.000 1.235 219 Q HN 1.464 nan 8.270 nan 0.000 0.419 220 G N 1.242 110.048 108.800 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 -0.112 174.795 174.900 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 -1.096 118.828 119.914 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 0.016 0.000 0.982 221 V CB 2.074 33.876 31.823 -0.036 0.000 1.039 221 V HN 0.980 nan 8.190 nan 0.000 0.437 222 G N 0.915 109.763 108.800 0.079 0.000 2.749 222 G HA2 0.670 4.630 3.960 -0.000 0.000 0.300 222 G HA3 0.670 4.630 3.960 -0.000 0.000 0.300 222 G C -1.929 173.040 174.900 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 0.579 120.557 119.914 0.106 0.000 2.656 223 V HA 0.692 4.812 4.120 -0.000 0.000 0.307 223 V C -0.347 175.828 176.094 0.135 0.000 1.051 223 V CA -0.633 61.699 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 0.073 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 55.067 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 2.107 44.227 42.059 0.101 0.000 1.271 225 L HN 0.733 nan 8.230 nan 0.000 0.443 226 T N 1.042 115.628 114.554 0.053 0.000 2.916 226 T HA 0.391 4.741 4.350 -0.000 0.000 0.305 226 T C -1.109 173.622 174.700 0.051 0.000 1.119 226 T CA -0.736 61.393 62.100 0.049 0.000 1.008 226 T CB 1.837 70.722 68.868 0.028 0.000 1.129 226 T HN 0.679 nan 8.240 nan 0.000 0.480 227 R N 2.928 123.465 120.500 0.062 0.000 2.275 227 R HA 0.350 4.690 4.340 -0.000 0.000 0.326 227 R C -0.510 175.817 176.300 0.045 0.000 0.973 227 R CA -0.456 55.683 56.100 0.066 0.000 0.854 227 R CB -0.469 29.899 30.300 0.113 0.000 1.156 227 R HN 0.939 nan 8.270 nan 0.000 0.487 228 N N 2.466 121.185 118.700 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 0.566 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 -1.661 107.151 108.800 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 0.459 nan 8.290 nan 0.000 0.508 230 T N 2.593 117.160 114.554 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 62.226 62.100 0.019 0.000 1.124 230 T CB 1.322 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 0.121 176.256 176.117 0.030 0.000 0.992 231 I CA -0.670 60.647 61.300 0.028 0.000 1.297 231 I CB 1.017 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 -2.202 173.964 176.117 0.081 0.000 1.041 232 I CA -1.849 59.494 61.300 0.071 0.000 1.199 232 I CB 0.752 38.829 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 -0.422 176.904 177.300 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 32.666 31.700 -0.038 0.000 1.035 234 A N 1.443 124.276 122.820 0.022 0.000 2.440 234 A HA 0.205 4.525 4.320 -0.000 0.000 0.251 234 A C 0.472 178.088 177.584 0.054 0.000 1.089 234 A CA -0.037 52.076 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 -0.183 118.569 118.700 0.086 0.000 2.780 235 N HA -0.180 4.559 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 1.245 54.226 53.050 -0.114 0.000 0.697 235 N CB -1.321 37.085 38.487 -0.136 0.000 1.028 235 N HN 0.722 nan 8.380 nan 0.000 0.554 236 N N 0.009 118.664 118.700 -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 0.335 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 -0.012 nan 8.240 nan 0.000 0.524 238 V N 3.751 123.426 119.914 -0.398 0.000 2.459 238 V HA 0.557 4.677 4.120 -0.000 0.000 0.295 238 V C 0.290 176.159 176.094 -0.375 0.000 1.029 238 V CA -1.007 61.014 62.300 -0.465 0.000 0.874 238 V CB 1.893 33.172 31.823 -0.906 0.000 0.985 238 V HN 1.006 nan 8.190 nan 0.000 0.438 239 S N 5.899 121.490 115.700 -0.182 0.000 2.442 239 S HA 0.709 5.179 4.470 -0.000 0.000 0.297 239 S C -0.595 173.998 174.600 -0.012 0.000 1.131 239 S CA -0.686 57.461 58.200 -0.087 0.000 1.092 239 S CB 0.707 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 3.670 124.922 121.223 0.049 0.000 2.439 240 L HA 0.480 4.820 4.340 -0.000 0.000 0.261 240 L C 1.635 178.537 176.870 0.054 0.000 1.153 240 L CA -0.628 54.271 54.840 0.098 0.000 0.808 240 L CB 0.360 42.510 42.059 0.152 0.000 1.126 240 L HN 0.964 nan 8.230 nan 0.000 0.460 241 G N 0.815 109.647 108.800 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 0.091 175.014 174.900 0.039 0.000 1.801 241 G CA 0.235 45.358 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 0.097 177.708 177.584 0.046 0.000 1.572 242 A CA -0.424 51.637 52.037 0.039 0.000 1.274 242 A CB -0.253 18.767 19.000 0.034 0.000 1.156 242 A HN 0.463 nan 8.150 nan 0.000 0.562 243 V N 3.286 123.232 119.914 0.052 0.000 2.399 243 V HA 0.131 4.251 4.120 -0.000 0.000 0.245 243 V C 1.505 177.636 176.094 0.061 0.000 1.089 243 V CA 0.759 63.095 62.300 0.060 0.000 1.196 243 V CB -0.895 30.968 31.823 0.065 0.000 1.221 243 V HN 0.831 nan 8.190 nan 0.000 0.482 244 G N 4.099 112.935 108.800 0.060 0.000 2.873 244 G HA2 0.176 4.136 3.960 -0.000 0.000 0.170 244 G HA3 0.176 4.136 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 -0.749 113.855 114.554 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 2.451 118.195 115.700 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 -0.639 62.571 63.200 0.017 0.000 0.760 246 S HN 0.965 nan 8.310 nan 0.000 0.501 247 A N 3.907 126.726 122.820 -0.002 0.000 2.546 247 A HA 0.457 4.777 4.320 -0.000 0.000 0.243 247 A C 0.139 177.740 177.584 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 4.420 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 61.937 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 5.924 121.636 115.700 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 2.864 124.070 121.223 -0.028 0.000 2.361 250 L HA 0.314 4.654 4.340 -0.000 0.000 0.278 250 L C 1.262 178.109 176.870 -0.038 0.000 1.113 250 L CA -0.516 54.282 54.840 -0.071 0.000 0.849 250 L CB 0.137 42.037 42.059 -0.264 0.000 1.155 250 L HN 0.788 nan 8.230 nan 0.000 0.452 251 G N 5.739 114.539 108.800 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 0.258 175.159 174.900 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 0.678 121.889 121.223 -0.021 0.000 2.397 252 L HA 0.374 4.714 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 0.071 54.901 54.840 -0.018 0.000 0.825 252 L CB 1.225 43.252 42.059 -0.054 0.000 1.117 252 L HN 0.089 nan 8.230 nan 0.000 0.456 253 T N 1.664 116.213 114.554 -0.007 0.000 2.876 253 T HA 0.642 4.992 4.350 -0.000 0.000 0.289 253 T C -0.671 174.012 174.700 -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 3.951 126.737 122.820 -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 1.910 120.527 118.700 -0.139 0.000 2.225 255 N HA 0.346 5.086 4.740 -0.000 0.000 0.298 255 N C -1.527 173.890 175.510 -0.155 0.000 1.076 255 N CA -0.465 52.502 53.050 -0.139 0.000 0.792 255 N CB 1.372 39.838 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 0.893 176.739 175.900 -0.089 0.000 1.199 256 Y CA -0.023 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 3.841 126.715 122.820 0.090 0.000 2.479 257 A HA 0.784 5.104 4.320 -0.000 0.000 0.296 257 A C -0.937 176.660 177.584 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 0.669 115.223 114.554 -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 0.154 62.251 62.100 -0.005 0.000 1.119 259 T CB -0.199 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 0.258 109.055 108.800 -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 0.608 120.410 119.800 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 55.531 55.803 0.006 0.000 0.882 262 Q CB 1.852 30.591 28.738 0.003 0.000 1.235 262 Q HN 0.126 nan 8.270 nan 0.000 0.439 263 V N 2.998 122.922 119.914 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 0.908 nan 8.190 nan 0.000 0.459 264 T N 4.961 119.532 114.554 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 1.143 70.006 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 0.614 4.934 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 0.708 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 0.622 109.408 108.800 -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 -0.896 174.042 174.900 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 -0.527 118.218 118.700 0.075 0.000 2.444 267 N HA 0.496 5.236 4.740 -0.000 0.000 0.271 267 N C -0.821 174.762 175.510 0.121 0.000 1.069 267 N CA -0.233 52.883 53.050 0.110 0.000 0.965 267 N CB 1.969 40.522 38.487 0.111 0.000 1.092 267 N HN 0.270 nan 8.380 nan 0.000 0.476 268 V N 2.917 122.930 119.914 0.165 0.000 2.448 268 V HA 0.307 4.427 4.120 -0.000 0.000 0.295 268 V C -0.440 175.751 176.094 0.161 0.000 1.025 268 V CA -0.397 62.011 62.300 0.179 0.000 0.859 268 V CB 1.546 33.535 31.823 0.275 0.000 0.988 268 V HN 0.670 nan 8.190 nan 0.000 0.431 269 Q N 2.404 122.275 119.800 0.119 0.000 2.285 269 Q HA 0.550 4.890 4.340 -0.000 0.000 0.269 269 Q C -1.215 174.828 176.000 0.072 0.000 1.030 269 Q CA -0.280 55.576 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 2.774 118.503 115.700 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 -0.720 175.319 176.117 -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 0.422 176.423 176.117 -0.192 0.000 1.028 272 I CA -0.517 60.576 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 4.221 112.929 108.800 -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 -1.161 173.670 174.900 -0.114 0.000 1.150 273 G CA -0.392 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 0.584 4.704 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 -0.640 61.583 62.300 -0.128 0.000 0.860 274 V CB 1.805 33.598 31.823 -0.050 0.000 0.991 274 V HN 0.733 nan 8.190 nan 0.000 0.427 275 T N 5.355 119.673 114.554 -0.393 0.000 2.809 275 T HA 0.612 4.962 4.350 -0.000 0.000 0.284 275 T C -0.699 173.751 174.700 -0.416 0.000 0.992 275 T CA -0.122 61.732 62.100 -0.409 0.000 0.957 275 T CB 0.456 68.789 68.868 -0.892 0.000 0.942 275 T HN 0.292 nan 8.240 nan 0.000 0.439 276 F N 2.617 122.500 119.950 -0.113 0.000 2.404 276 F HA 0.501 5.028 4.527 -0.000 0.000 0.345 276 F C 0.312 176.063 175.800 -0.081 0.000 1.110 276 F CA -0.845 57.098 58.000 -0.095 0.000 1.130 276 F CB 1.045 39.981 39.000 -0.106 0.000 1.129 276 F HN 0.165 nan 8.300 nan 0.000 0.500 277 V N 4.212 124.106 119.914 -0.033 0.000 2.384 277 V HA 0.289 4.409 4.120 -0.000 0.000 0.287 277 V C -0.791 175.262 176.094 -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 32.611 31.823 0.094 0.000 0.987 277 V HN 0.476 nan 8.190 nan 0.000 0.436 278 Y N 2.686 123.043 120.300 0.095 0.000 2.336 278 Y HA 0.438 4.988 4.550 -0.000 0.000 0.335 278 Y C 0.699 176.634 175.900 0.058 0.000 1.046 278 Y CA 0.071 58.215 58.100 0.074 0.000 1.198 278 Y CB 1.222 39.717 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