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 2bxt_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.146 176.117 0.049 0.000 1.063 16 I CA 0.000 61.330 61.300 0.050 0.000 1.566 16 I CB 0.000 38.013 38.000 0.022 0.000 1.214 17 V N 5.712 125.661 119.914 0.058 0.000 2.439 17 V HA 0.448 4.557 4.120 -0.018 0.000 0.282 17 V C 0.781 176.909 176.094 0.055 0.000 1.039 17 V CA -0.329 62.002 62.300 0.052 0.000 0.913 17 V CB 1.286 33.141 31.823 0.053 0.000 0.983 17 V HN 0.857 nan 8.190 nan 0.000 0.460 18 E N 1.571 121.797 120.200 0.043 0.000 2.637 18 E HA -0.178 4.161 4.350 -0.018 0.000 0.265 18 E C 0.579 177.206 176.600 0.044 0.000 1.073 18 E CA 1.013 57.437 56.400 0.040 0.000 0.778 18 E CB -1.179 28.547 29.700 0.044 0.000 1.362 18 E HN 1.002 nan 8.360 nan 0.000 0.413 19 G N -0.024 108.797 108.800 0.036 0.000 2.583 19 G HA2 0.659 4.609 3.960 -0.018 0.000 0.280 19 G HA3 0.659 4.609 3.960 -0.018 0.000 0.280 19 G C 0.018 174.926 174.900 0.014 0.000 1.376 19 G CA 0.353 45.469 45.100 0.027 0.000 1.043 19 G HN 0.341 nan 8.290 nan 0.000 0.538 20 S N -1.272 114.430 115.700 0.002 0.000 2.627 20 S HA 0.484 4.943 4.470 -0.018 0.000 0.283 20 S C -1.429 173.163 174.600 -0.013 0.000 1.127 20 S CA -0.850 57.350 58.200 -0.000 0.000 0.863 20 S CB 2.048 65.252 63.200 0.006 0.000 1.121 20 S HN 0.366 nan 8.310 nan 0.000 0.479 21 D N 1.855 122.253 120.400 -0.003 0.000 2.458 21 D HA 0.462 5.092 4.640 -0.018 0.000 0.243 21 D C 0.656 176.966 176.300 0.016 0.000 1.146 21 D CA 0.475 54.475 54.000 -0.000 0.000 0.877 21 D CB 0.860 41.681 40.800 0.034 0.000 1.176 21 D HN 0.860 nan 8.370 nan 0.000 0.461 22 A N 3.077 125.905 122.820 0.014 0.000 2.466 22 A HA 0.101 4.410 4.320 -0.018 0.000 0.238 22 A C 0.573 178.222 177.584 0.108 0.000 1.074 22 A CA -0.182 51.873 52.037 0.029 0.000 0.774 22 A CB 0.224 19.217 19.000 -0.011 0.000 1.015 22 A HN 0.546 nan 8.150 nan 0.000 0.498 23 E N 0.592 120.791 120.200 -0.000 0.000 2.349 23 E HA 0.239 4.578 4.350 -0.018 0.000 0.262 23 E C -0.239 176.286 176.600 -0.124 0.000 1.088 23 E CA -0.678 55.692 56.400 -0.050 0.000 0.899 23 E CB 0.573 30.235 29.700 -0.062 0.000 1.044 23 E HN 0.462 nan 8.360 nan 0.000 0.420 24 I N 1.918 122.363 120.570 -0.209 0.000 2.683 24 I HA -0.039 4.120 4.170 -0.018 0.000 0.286 24 I C 1.511 177.562 176.117 -0.109 0.000 1.175 24 I CA 1.037 62.198 61.300 -0.232 0.000 1.429 24 I CB -0.465 37.425 38.000 -0.183 0.000 1.371 24 I HN 0.922 nan 8.210 nan 0.000 0.569 25 G N 5.529 114.289 108.800 -0.068 0.000 2.168 25 G HA2 -0.352 3.597 3.960 -0.018 0.000 0.257 25 G HA3 -0.352 3.597 3.960 -0.018 0.000 0.257 25 G C 1.006 175.737 174.900 -0.281 0.000 0.997 25 G CA 0.687 45.705 45.100 -0.136 0.000 0.708 25 G HN 0.640 nan 8.290 nan 0.000 0.520 26 M N -0.117 119.320 119.600 -0.273 0.000 2.319 26 M HA 0.140 4.609 4.480 -0.018 0.000 0.265 26 M C 0.771 176.706 176.300 -0.608 0.000 1.068 26 M CA 1.793 56.884 55.300 -0.349 0.000 1.118 26 M CB 0.250 32.709 32.600 -0.235 0.000 1.395 26 M HN 0.168 nan 8.290 nan 0.000 0.435 27 S N 0.979 116.288 115.700 -0.652 0.000 2.128 27 S HA 0.294 4.753 4.470 -0.018 0.000 0.157 27 S C -2.062 171.901 174.600 -1.061 0.000 1.650 27 S CA -0.979 56.594 58.200 -1.044 0.000 1.269 27 S CB 0.897 63.745 63.200 -0.587 0.000 1.227 27 S HN 0.295 nan 8.310 nan 0.000 0.405 28 P HA 0.020 nan 4.420 nan 0.000 0.242 28 P C 0.510 177.625 177.300 -0.309 0.000 1.197 28 P CA 0.338 63.106 63.100 -0.553 0.000 0.765 28 P CB -0.269 31.183 31.700 -0.413 0.000 0.936 29 W N -0.875 120.408 121.300 -0.028 0.000 3.197 29 W HA 0.382 5.033 4.660 -0.015 0.000 0.274 29 W C 0.649 177.190 176.519 0.037 0.000 1.297 29 W CA -0.578 56.764 57.345 -0.005 0.000 1.662 29 W CB -1.395 28.055 29.460 -0.018 0.000 1.106 29 W HN -0.149 nan 8.180 nan 0.000 0.663 30 Q N 2.184 122.003 119.800 0.033 0.000 2.311 30 Q HA 0.315 4.644 4.340 -0.018 0.000 0.272 30 Q C -0.763 175.376 176.000 0.232 0.000 1.012 30 Q CA 0.220 56.092 55.803 0.116 0.000 0.891 30 Q CB 0.983 29.670 28.738 -0.084 0.000 1.201 30 Q HN 0.106 nan 8.270 nan 0.000 0.391 31 V N 5.531 125.622 119.914 0.295 0.000 2.680 31 V HA 0.443 4.552 4.120 -0.018 0.000 0.309 31 V C -0.409 175.933 176.094 0.414 0.000 1.052 31 V CA -0.870 61.614 62.300 0.308 0.000 0.908 31 V CB 1.907 33.868 31.823 0.231 0.000 1.001 31 V HN 0.944 nan 8.190 nan 0.000 0.431 32 M N 4.677 124.457 119.600 0.300 0.000 2.205 32 M HA 0.567 5.036 4.480 -0.018 0.000 0.344 32 M C -1.435 174.956 176.300 0.151 0.000 1.085 32 M CA -0.826 54.586 55.300 0.187 0.000 1.001 32 M CB 1.299 33.740 32.600 -0.265 0.000 1.626 32 M HN 0.615 nan 8.290 nan 0.000 0.442 33 L N 6.329 127.657 121.223 0.175 0.000 2.281 33 L HA 0.484 4.813 4.340 -0.018 0.000 0.285 33 L C -1.859 175.117 176.870 0.178 0.000 1.074 33 L CA 0.323 55.253 54.840 0.150 0.000 0.817 33 L CB 0.652 42.777 42.059 0.111 0.000 1.168 33 L HN 0.668 nan 8.230 nan 0.000 0.434 34 F N 5.176 125.119 119.950 -0.012 0.000 2.518 34 F HA 0.514 5.029 4.527 -0.019 0.000 0.323 34 F C -0.014 175.772 175.800 -0.023 0.000 1.129 34 F CA -0.759 57.222 58.000 -0.032 0.000 0.920 34 F CB 1.029 39.998 39.000 -0.052 0.000 1.160 34 F HN 0.501 nan 8.300 nan 0.000 0.440 35 R N 4.860 125.064 120.500 -0.493 0.000 2.438 35 R HA 0.191 4.520 4.340 -0.018 0.000 0.287 35 R C 0.827 176.893 176.300 -0.391 0.000 1.077 35 R CA -0.126 55.766 56.100 -0.346 0.000 1.034 35 R CB 0.878 30.994 30.300 -0.307 0.000 0.993 35 R HN 0.797 nan 8.270 nan 0.000 0.459 36 K N 3.069 123.382 120.400 -0.146 0.000 2.515 36 K HA 0.025 4.334 4.320 -0.018 0.000 0.196 36 K C -1.438 175.110 176.600 -0.087 0.000 1.038 36 K CA -0.048 56.205 56.287 -0.057 0.000 0.967 36 K CB -0.579 31.913 32.500 -0.013 0.000 0.780 36 K HN 0.567 nan 8.250 nan 0.000 0.483 37 P HA -0.128 nan 4.420 nan 0.000 0.267 37 P C -0.744 176.436 177.300 -0.200 0.000 1.195 37 P CA 0.592 63.625 63.100 -0.111 0.000 0.773 37 P CB 0.416 32.062 31.700 -0.090 0.000 0.837 38 Q N 1.823 121.518 119.800 -0.176 0.000 2.325 38 Q HA 0.096 4.425 4.340 -0.018 0.000 0.256 38 Q C 0.497 176.231 176.000 -0.442 0.000 1.142 38 Q CA 0.439 56.055 55.803 -0.312 0.000 0.902 38 Q CB 0.021 28.803 28.738 0.073 0.000 1.350 38 Q HN 0.504 nan 8.270 nan 0.000 0.449 39 E N 1.533 121.182 120.200 -0.918 0.000 2.412 39 E HA 0.326 4.665 4.350 -0.018 0.000 0.279 39 E C -1.343 174.937 176.600 -0.533 0.000 0.984 39 E CA -1.112 54.987 56.400 -0.503 0.000 0.788 39 E CB 0.842 30.400 29.700 -0.236 0.000 1.277 39 E HN 0.257 nan 8.360 nan 0.000 0.455 40 L N 2.332 123.507 121.223 -0.081 0.000 2.499 40 L HA 0.143 4.473 4.340 -0.018 0.000 0.273 40 L C -0.413 176.451 176.870 -0.009 0.000 1.195 40 L CA 0.408 55.276 54.840 0.047 0.000 0.882 40 L CB 0.281 42.392 42.059 0.088 0.000 1.133 40 L HN 0.855 nan 8.230 nan 0.000 0.483 41 L N 3.696 124.929 121.223 0.017 0.000 2.433 41 L HA 0.274 4.604 4.340 -0.018 0.000 0.200 41 L C 0.370 177.282 176.870 0.070 0.000 1.059 41 L CA 0.170 55.022 54.840 0.019 0.000 0.835 41 L CB 0.319 42.374 42.059 -0.007 0.000 1.076 41 L HN 0.648 nan 8.230 nan 0.000 0.481 42 c N -1.681 116.983 118.600 0.106 0.000 3.306 42 c HA 0.605 5.164 4.570 -0.018 0.000 0.335 42 c C 0.290 174.499 174.090 0.198 0.000 1.382 42 c CA -1.060 55.345 56.329 0.127 0.000 1.254 42 c CB 1.104 43.648 42.510 0.057 0.000 1.555 42 c HN 0.429 nan 8.230 nan 0.000 0.463 43 G N 0.246 109.174 108.800 0.213 0.000 2.547 43 G HA2 0.847 4.796 3.960 -0.018 0.000 0.291 43 G HA3 0.847 4.796 3.960 -0.018 0.000 0.291 43 G C -0.557 174.465 174.900 0.203 0.000 1.211 43 G CA 0.495 45.750 45.100 0.260 0.000 0.950 43 G HN 1.663 nan 8.290 nan 0.000 0.504 44 A N -0.928 122.026 122.820 0.225 0.000 2.511 44 A HA 0.840 5.150 4.320 -0.018 0.000 0.293 44 A C -0.434 177.286 177.584 0.227 0.000 1.098 44 A CA 0.162 52.321 52.037 0.203 0.000 0.643 44 A CB 0.971 20.083 19.000 0.187 0.000 1.302 44 A HN 2.135 nan 8.150 nan 0.000 0.446 45 S N -0.713 115.121 115.700 0.224 0.000 2.546 45 S HA 0.682 5.142 4.470 -0.018 0.000 0.274 45 S C -1.321 173.419 174.600 0.233 0.000 1.121 45 S CA -0.557 57.792 58.200 0.248 0.000 0.887 45 S CB 1.425 64.762 63.200 0.228 0.000 1.094 45 S HN 1.866 nan 8.310 nan 0.000 0.474 46 L N 3.193 124.568 121.223 0.253 0.000 2.265 46 L HA 0.579 4.908 4.340 -0.018 0.000 0.288 46 L C 0.444 177.420 176.870 0.177 0.000 1.058 46 L CA -0.396 54.576 54.840 0.219 0.000 0.809 46 L CB 0.533 42.715 42.059 0.205 0.000 1.179 46 L HN 0.869 nan 8.230 nan 0.000 0.429 47 I N 1.174 121.852 120.570 0.181 0.000 4.181 47 I HA 0.418 4.577 4.170 -0.018 0.000 0.331 47 I C 0.424 176.630 176.117 0.149 0.000 1.312 47 I CA 0.282 61.659 61.300 0.128 0.000 1.146 47 I CB 0.102 38.175 38.000 0.122 0.000 1.074 47 I HN 0.594 nan 8.210 nan 0.000 0.402 48 S N 0.485 116.328 115.700 0.238 0.000 2.724 48 S HA 0.194 4.653 4.470 -0.018 0.000 0.278 48 S C -0.052 174.781 174.600 0.388 0.000 1.190 48 S CA 0.039 58.419 58.200 0.300 0.000 0.860 48 S CB 0.795 64.184 63.200 0.314 0.000 1.206 48 S HN 0.255 nan 8.310 nan 0.000 0.507 49 D N -0.101 120.529 120.400 0.383 0.000 2.348 49 D HA 0.004 4.633 4.640 -0.018 0.000 0.216 49 D C 1.092 177.472 176.300 0.134 0.000 0.970 49 D CA 0.675 54.822 54.000 0.246 0.000 0.889 49 D CB -0.156 40.585 40.800 -0.098 0.000 0.912 49 D HN 0.540 nan 8.370 nan 0.000 0.524 50 R N -1.891 118.684 120.500 0.125 0.000 2.538 50 R HA 0.213 4.542 4.340 -0.018 0.000 0.372 50 R C -1.044 175.107 176.300 -0.250 0.000 0.950 50 R CA -0.436 55.618 56.100 -0.077 0.000 1.168 50 R CB 0.617 30.813 30.300 -0.172 0.000 1.542 50 R HN -0.006 nan 8.270 nan 0.000 0.536 51 W N 0.176 121.538 121.300 0.103 0.000 2.739 51 W HA 0.491 5.142 4.660 -0.014 0.000 0.331 51 W C -0.804 175.782 176.519 0.111 0.000 1.049 51 W CA -0.687 56.715 57.345 0.096 0.000 1.234 51 W CB 1.968 31.470 29.460 0.069 0.000 1.404 51 W HN -0.348 nan 8.180 nan 0.000 0.477 52 V N 4.766 124.893 119.914 0.355 0.000 2.604 52 V HA 0.459 4.568 4.120 -0.018 0.000 0.305 52 V C -0.910 175.357 176.094 0.288 0.000 1.043 52 V CA -1.059 61.404 62.300 0.270 0.000 0.888 52 V CB 1.696 33.637 31.823 0.196 0.000 0.995 52 V HN 0.346 nan 8.190 nan 0.000 0.429 53 L N 4.229 125.600 121.223 0.248 0.000 2.317 53 L HA 0.890 5.219 4.340 -0.018 0.000 0.281 53 L C -0.044 176.948 176.870 0.204 0.000 1.024 53 L CA 0.941 55.924 54.840 0.237 0.000 0.810 53 L CB 1.861 44.050 42.059 0.217 0.000 1.240 53 L HN 0.861 nan 8.230 nan 0.000 0.427 54 T N 2.714 117.380 114.554 0.186 0.000 2.645 54 T HA 0.801 5.140 4.350 -0.018 0.000 0.300 54 T C -1.395 173.354 174.700 0.082 0.000 1.210 54 T CA -0.045 62.132 62.100 0.128 0.000 1.034 54 T CB 1.082 70.008 68.868 0.096 0.000 1.537 54 T HN 0.872 nan 8.240 nan 0.000 0.492 55 A N 0.624 123.438 122.820 -0.010 0.000 2.331 55 A HA 0.716 5.025 4.320 -0.018 0.000 0.283 55 A C 1.513 178.973 177.584 -0.206 0.000 1.142 55 A CA 0.282 52.264 52.037 -0.091 0.000 0.812 55 A CB 0.273 19.174 19.000 -0.166 0.000 1.074 55 A HN 1.208 nan 8.150 nan 0.000 0.497 56 A N 1.409 124.064 122.820 -0.276 0.000 1.940 56 A HA -0.205 4.104 4.320 -0.018 0.000 0.219 56 A C 1.817 179.162 177.584 -0.398 0.000 1.176 56 A CA 1.941 53.678 52.037 -0.499 0.000 0.631 56 A CB -1.058 17.231 19.000 -1.184 0.000 0.814 56 A HN 1.112 nan 8.150 nan 0.000 0.446 57 H N -1.870 117.078 119.070 -0.204 0.000 2.521 57 H HA -0.063 4.481 4.556 -0.020 0.000 0.286 57 H C 1.817 177.167 175.328 0.036 0.000 1.034 57 H CA 1.299 57.377 56.048 0.050 0.000 1.278 57 H CB -0.759 29.109 29.762 0.176 0.000 1.386 57 H HN 0.427 nan 8.280 nan 0.000 0.567 58 c N 1.207 119.547 118.600 -0.434 0.000 2.432 58 c HA 0.152 4.711 4.570 -0.018 0.000 0.280 58 c C 1.504 175.546 174.090 -0.079 0.000 1.353 58 c CA 0.008 56.202 56.329 -0.225 0.000 1.766 58 c CB -0.770 41.609 42.510 -0.217 0.000 1.924 58 c HN 0.348 nan 8.230 nan 0.000 0.509 59 L N -0.643 120.535 121.223 -0.076 0.000 2.332 59 L HA 0.420 4.749 4.340 -0.018 0.000 0.269 59 L C 0.407 177.260 176.870 -0.028 0.000 1.016 59 L CA -0.050 54.765 54.840 -0.042 0.000 0.809 59 L CB 1.065 43.102 42.059 -0.037 0.000 1.280 59 L HN -0.094 nan 8.230 nan 0.000 0.447 60 T N -1.142 113.387 114.554 -0.041 0.000 2.912 60 T HA 0.150 4.489 4.350 -0.018 0.000 0.280 60 T C 0.872 175.546 174.700 -0.043 0.000 0.989 60 T CA -0.323 61.751 62.100 -0.044 0.000 0.995 60 T CB 1.217 70.060 68.868 -0.042 0.000 1.077 60 T HN 0.651 nan 8.240 nan 0.000 0.531 61 E N 1.260 121.428 120.200 -0.053 0.000 2.086 61 E HA -0.146 4.194 4.350 -0.018 0.000 0.200 61 E C 1.919 178.498 176.600 -0.035 0.000 1.012 61 E CA 1.534 57.904 56.400 -0.051 0.000 0.812 61 E CB -0.075 29.584 29.700 -0.068 0.000 0.743 61 E HN 0.451 nan 8.360 nan 0.000 0.453 62 N N 0.595 119.275 118.700 -0.034 0.000 2.550 62 N HA -0.104 4.625 4.740 -0.018 0.000 0.186 62 N C 0.373 175.869 175.510 -0.023 0.000 1.110 62 N CA 0.618 53.652 53.050 -0.026 0.000 0.912 62 N CB 0.076 38.547 38.487 -0.026 0.000 0.968 62 N HN 0.183 nan 8.380 nan 0.000 0.448 63 D N 0.221 120.605 120.400 -0.028 0.000 2.317 63 D HA 0.081 4.710 4.640 -0.018 0.000 0.211 63 D C 0.496 176.779 176.300 -0.028 0.000 0.966 63 D CA 0.530 54.511 54.000 -0.032 0.000 0.876 63 D CB 0.664 41.440 40.800 -0.039 0.000 0.927 63 D HN 0.239 nan 8.370 nan 0.000 0.519 64 L N -0.011 121.206 121.223 -0.010 0.000 2.333 64 L HA 0.512 4.841 4.340 -0.018 0.000 0.263 64 L C -0.480 176.417 176.870 0.045 0.000 1.014 64 L CA -0.821 54.026 54.840 0.012 0.000 0.820 64 L CB 2.434 44.500 42.059 0.011 0.000 1.352 64 L HN -0.312 nan 8.230 nan 0.000 0.421 65 L N 0.940 122.222 121.223 0.099 0.000 2.333 65 L HA 0.672 5.001 4.340 -0.018 0.000 0.263 65 L C -0.943 175.999 176.870 0.120 0.000 1.014 65 L CA -1.029 53.878 54.840 0.110 0.000 0.820 65 L CB 2.622 44.771 42.059 0.150 0.000 1.352 65 L HN 0.196 nan 8.230 nan 0.000 0.421 66 V N 1.864 121.828 119.914 0.085 0.000 2.435 66 V HA 0.473 4.582 4.120 -0.018 0.000 0.290 66 V C -0.362 175.766 176.094 0.057 0.000 1.030 66 V CA -0.510 61.842 62.300 0.086 0.000 0.881 66 V CB 1.714 33.586 31.823 0.083 0.000 0.983 66 V HN 0.645 nan 8.190 nan 0.000 0.445 67 R N 5.834 126.356 120.500 0.036 0.000 2.393 67 R HA 0.699 5.028 4.340 -0.018 0.000 0.315 67 R C -1.170 175.152 176.300 0.037 0.000 0.952 67 R CA -0.440 55.648 56.100 -0.019 0.000 0.842 67 R CB 1.741 31.946 30.300 -0.158 0.000 1.163 67 R HN 0.577 nan 8.270 nan 0.000 0.450 68 I N 0.535 121.139 120.570 0.057 0.000 2.603 68 I HA 0.453 4.612 4.170 -0.018 0.000 0.300 68 I C 0.951 177.121 176.117 0.088 0.000 1.017 68 I CA -0.659 60.705 61.300 0.106 0.000 1.098 68 I CB 2.149 40.224 38.000 0.124 0.000 1.279 68 I HN 0.876 nan 8.210 nan 0.000 0.437 69 G N 3.195 112.064 108.800 0.116 0.000 2.132 69 G HA2 -0.211 3.738 3.960 -0.018 0.000 0.234 69 G HA3 -0.211 3.738 3.960 -0.018 0.000 0.234 69 G C 0.011 174.953 174.900 0.070 0.000 0.989 69 G CA -0.346 44.819 45.100 0.108 0.000 0.676 69 G HN 0.587 nan 8.290 nan 0.000 0.522 70 K N -1.250 119.234 120.400 0.141 0.000 2.098 70 K HA 0.611 4.920 4.320 -0.018 0.000 0.261 70 K C 0.732 177.540 176.600 0.347 0.000 0.987 70 K CA -0.498 55.882 56.287 0.155 0.000 0.916 70 K CB 1.294 33.831 32.500 0.061 0.000 1.039 70 K HN 0.301 nan 8.250 nan 0.000 0.455 71 H N -0.253 118.910 119.070 0.154 0.000 2.027 71 H HA 0.119 4.664 4.556 -0.018 0.000 0.209 71 H C 0.147 175.655 175.328 0.300 0.000 0.903 71 H CA 0.310 56.471 56.048 0.188 0.000 1.078 71 H CB 0.265 30.040 29.762 0.022 0.000 1.248 71 H HN 0.480 nan 8.280 nan 0.000 0.432 72 S N 0.816 116.572 115.700 0.095 0.000 2.549 72 S HA 0.027 4.486 4.470 -0.018 0.000 0.286 72 S C 1.527 176.086 174.600 -0.069 0.000 1.314 72 S CA -0.054 58.149 58.200 0.005 0.000 1.062 72 S CB 0.688 63.878 63.200 -0.017 0.000 0.865 72 S HN 0.550 nan 8.310 nan 0.000 0.498 73 R N 2.047 122.504 120.500 -0.072 0.000 2.062 73 R HA -0.082 4.247 4.340 -0.018 0.000 0.231 73 R C 2.022 178.148 176.300 -0.291 0.000 1.136 73 R CA 2.215 58.112 56.100 -0.339 0.000 0.948 73 R CB -0.726 29.554 30.300 -0.033 0.000 0.845 73 R HN 0.864 nan 8.270 nan 0.000 0.430 74 T N -1.559 112.917 114.554 -0.130 0.000 3.015 74 T HA 0.095 4.434 4.350 -0.018 0.000 0.250 74 T C 0.875 175.532 174.700 -0.071 0.000 1.057 74 T CA -0.406 61.648 62.100 -0.077 0.000 1.066 74 T CB -0.078 68.778 68.868 -0.020 0.000 0.959 74 T HN 0.287 nan 8.240 nan 0.000 0.488 75 R N -0.067 120.387 120.500 -0.076 0.000 2.500 75 R HA 0.458 4.787 4.340 -0.018 0.000 0.275 75 R C -0.190 176.076 176.300 -0.057 0.000 1.051 75 R CA -0.829 55.245 56.100 -0.043 0.000 1.088 75 R CB 0.484 30.764 30.300 -0.033 0.000 1.063 75 R HN 0.229 nan 8.270 nan 0.000 0.511 76 Y N 1.844 122.071 120.300 -0.122 0.000 2.455 76 Y HA 0.391 4.930 4.550 -0.018 0.000 0.398 76 Y C -0.326 175.511 175.900 -0.106 0.000 1.386 76 Y CA -0.681 57.338 58.100 -0.136 0.000 1.816 76 Y CB 0.803 39.194 38.460 -0.116 0.000 1.740 76 Y HN 0.774 nan 8.280 nan 0.000 0.612 77 R N 0.886 120.995 120.500 -0.653 0.000 2.633 77 R HA 0.200 4.529 4.340 -0.018 0.000 0.255 77 R C -0.876 175.282 176.300 -0.238 0.000 1.106 77 R CA 0.152 55.992 56.100 -0.434 0.000 0.959 77 R CB 0.451 30.694 30.300 -0.095 0.000 1.259 77 R HN 0.974 nan 8.270 nan 0.000 0.453 78 N N 1.892 120.503 118.700 -0.149 0.000 2.863 78 N HA -0.252 4.477 4.740 -0.018 0.000 0.245 78 N C 0.281 175.735 175.510 -0.093 0.000 1.001 78 N CA 1.395 54.398 53.050 -0.078 0.000 0.901 78 N CB -0.645 37.812 38.487 -0.048 0.000 1.124 78 N HN 0.525 nan 8.380 nan 0.000 0.582 79 I N 0.078 120.540 120.570 -0.180 0.000 3.669 79 I HA 0.011 4.170 4.170 -0.018 0.000 0.255 79 I C 0.857 176.891 176.117 -0.138 0.000 1.144 79 I CA -0.201 60.971 61.300 -0.215 0.000 1.447 79 I CB 0.122 37.868 38.000 -0.424 0.000 1.622 79 I HN 0.122 nan 8.210 nan 0.000 0.435 80 E N 3.303 123.378 120.200 -0.209 0.000 2.392 80 E HA 0.233 4.572 4.350 -0.018 0.000 0.259 80 E C -0.793 175.771 176.600 -0.059 0.000 1.108 80 E CA -0.366 55.958 56.400 -0.127 0.000 0.916 80 E CB 0.800 30.390 29.700 -0.183 0.000 0.989 80 E HN -0.033 nan 8.360 nan 0.000 0.432 81 K N 2.398 122.802 120.400 0.007 0.000 2.345 81 K HA 0.457 4.766 4.320 -0.018 0.000 0.255 81 K C -0.630 175.996 176.600 0.043 0.000 0.934 81 K CA -0.661 55.651 56.287 0.041 0.000 0.801 81 K CB 1.741 34.281 32.500 0.065 0.000 1.137 81 K HN 0.563 nan 8.250 nan 0.000 0.424 82 I N 1.150 121.752 120.570 0.053 0.000 2.378 82 I HA 0.236 4.395 4.170 -0.018 0.000 0.291 82 I C 0.188 176.326 176.117 0.036 0.000 0.992 82 I CA -0.555 60.768 61.300 0.039 0.000 1.154 82 I CB 1.896 39.920 38.000 0.039 0.000 1.315 82 I HN 0.385 nan 8.210 nan 0.000 0.448 83 S N 6.743 122.464 115.700 0.035 0.000 2.542 83 S HA 0.713 5.172 4.470 -0.018 0.000 0.293 83 S C -0.544 174.068 174.600 0.020 0.000 1.089 83 S CA -0.735 57.480 58.200 0.025 0.000 0.961 83 S CB 1.444 64.660 63.200 0.028 0.000 1.062 83 S HN 0.490 nan 8.310 nan 0.000 0.483 84 M N 3.318 122.920 119.600 0.005 0.000 2.444 84 M HA 0.466 4.935 4.480 -0.018 0.000 0.319 84 M C -0.845 175.443 176.300 -0.021 0.000 1.183 84 M CA -0.549 54.749 55.300 -0.003 0.000 1.032 84 M CB 1.009 33.603 32.600 -0.010 0.000 1.569 84 M HN 0.424 nan 8.290 nan 0.000 0.468 85 L N 1.135 122.343 121.223 -0.026 0.000 2.312 85 L HA 0.270 4.599 4.340 -0.018 0.000 0.281 85 L C 1.100 177.928 176.870 -0.070 0.000 1.070 85 L CA -0.155 54.655 54.840 -0.049 0.000 0.805 85 L CB 1.093 43.129 42.059 -0.039 0.000 1.174 85 L HN 0.849 nan 8.230 nan 0.000 0.434 86 E N 1.736 121.876 120.200 -0.100 0.000 2.102 86 E HA -0.014 4.325 4.350 -0.018 0.000 0.190 86 E C -0.042 176.480 176.600 -0.130 0.000 0.971 86 E CA 0.677 57.015 56.400 -0.103 0.000 0.821 86 E CB 0.678 30.309 29.700 -0.115 0.000 0.777 86 E HN 0.417 nan 8.360 nan 0.000 0.460 87 K N 0.079 120.375 120.400 -0.173 0.000 2.569 87 K HA 0.356 4.665 4.320 -0.018 0.000 0.259 87 K C -1.794 174.620 176.600 -0.310 0.000 0.932 87 K CA -0.269 55.842 56.287 -0.294 0.000 0.833 87 K CB 1.245 33.499 32.500 -0.409 0.000 1.340 87 K HN -0.057 nan 8.250 nan 0.000 0.429 88 I N 4.409 124.772 120.570 -0.345 0.000 2.392 88 I HA 0.385 4.545 4.170 -0.018 0.000 0.295 88 I C -0.829 175.055 176.117 -0.388 0.000 0.985 88 I CA -0.848 60.332 61.300 -0.199 0.000 1.221 88 I CB 0.934 38.879 38.000 -0.092 0.000 1.366 88 I HN 0.540 nan 8.210 nan 0.000 0.467 89 Y N 6.181 126.562 120.300 0.135 0.000 2.338 89 Y HA 0.556 5.095 4.550 -0.019 0.000 0.333 89 Y C -0.220 175.898 175.900 0.364 0.000 0.968 89 Y CA -0.586 57.639 58.100 0.208 0.000 1.123 89 Y CB 1.415 39.988 38.460 0.189 0.000 1.165 89 Y HN 0.313 nan 8.280 nan 0.000 0.452 90 I N 3.044 123.857 120.570 0.406 0.000 2.460 90 I HA 0.197 4.356 4.170 -0.018 0.000 0.298 90 I C 0.168 176.385 176.117 0.167 0.000 0.989 90 I CA -0.973 60.476 61.300 0.248 0.000 1.173 90 I CB 1.039 39.122 38.000 0.138 0.000 1.338 90 I HN 0.613 nan 8.210 nan 0.000 0.456 91 H N 8.092 126.948 119.070 -0.356 0.000 3.070 91 H HA 0.025 4.572 4.556 -0.016 0.000 0.313 91 H C -1.640 173.579 175.328 -0.181 0.000 0.997 91 H CA -0.857 54.732 56.048 -0.765 0.000 1.438 91 H CB 1.265 30.489 29.762 -0.896 0.000 1.455 91 H HN 0.349 nan 8.280 nan 0.000 0.575 92 P HA -0.096 nan 4.420 nan 0.000 0.225 92 P C 0.445 177.834 177.300 0.149 0.000 1.148 92 P CA 1.187 64.318 63.100 0.051 0.000 0.779 92 P CB 0.241 31.953 31.700 0.020 0.000 0.780 93 R N -1.658 119.032 120.500 0.316 0.000 2.546 93 R HA 0.125 4.454 4.340 -0.018 0.000 0.320 93 R C 0.185 176.556 176.300 0.118 0.000 1.021 93 R CA -0.722 55.491 56.100 0.188 0.000 1.088 93 R CB -0.418 29.971 30.300 0.149 0.000 1.278 93 R HN 0.104 nan 8.270 nan 0.000 0.557 94 Y N 2.577 122.910 120.300 0.055 0.000 2.804 94 Y HA -0.094 4.441 4.550 -0.025 0.000 0.338 94 Y C 0.069 175.976 175.900 0.011 0.000 1.252 94 Y CA -0.434 57.677 58.100 0.018 0.000 1.576 94 Y CB -0.027 38.494 38.460 0.101 0.000 1.223 94 Y HN -0.071 nan 8.280 nan 0.000 0.536 95 N N 8.671 127.179 118.700 -0.320 0.000 2.918 95 N HA 0.022 4.751 4.740 -0.018 0.000 0.247 95 N C -0.264 174.868 175.510 -0.629 0.000 1.117 95 N CA -0.569 52.184 53.050 -0.495 0.000 1.005 95 N CB -0.267 38.042 38.487 -0.296 0.000 1.297 95 N HN 0.786 nan 8.380 nan 0.000 0.513 96 W N 3.278 124.049 121.300 -0.882 0.000 2.264 96 W HA 0.164 4.816 4.660 -0.014 0.000 0.445 96 W C 0.868 177.196 176.519 -0.320 0.000 0.720 96 W CA -0.615 56.354 57.345 -0.627 0.000 2.352 96 W CB -0.838 28.284 29.460 -0.563 0.000 0.851 96 W HN 0.503 nan 8.180 nan 0.000 0.582 97 E N 3.099 123.107 120.200 -0.321 0.000 2.351 97 E HA -0.378 3.961 4.350 -0.018 0.000 0.249 97 E C 1.191 177.616 176.600 -0.292 0.000 1.062 97 E CA 3.229 59.471 56.400 -0.264 0.000 1.066 97 E CB -0.274 29.278 29.700 -0.246 0.000 0.955 97 E HN 0.460 nan 8.360 nan 0.000 0.504 98 N N -0.940 117.573 118.700 -0.311 0.000 2.184 98 N HA 0.072 4.801 4.740 -0.018 0.000 0.234 98 N C 0.227 175.503 175.510 -0.389 0.000 1.282 98 N CA 0.320 53.121 53.050 -0.416 0.000 0.877 98 N CB 0.019 38.305 38.487 -0.334 0.000 1.184 98 N HN 0.390 nan 8.380 nan 0.000 0.510 99 L N -0.253 120.834 121.223 -0.227 0.000 3.843 99 L HA -0.238 4.091 4.340 -0.018 0.000 0.411 99 L C -0.517 176.416 176.870 0.106 0.000 1.205 99 L CA 0.669 55.515 54.840 0.010 0.000 0.945 99 L CB -1.800 40.292 42.059 0.055 0.000 1.929 99 L HN 0.222 nan 8.230 nan 0.000 0.934 100 D N 1.634 122.034 120.400 -0.000 0.000 2.488 100 D HA 0.149 4.778 4.640 -0.018 0.000 0.238 100 D C 0.878 177.207 176.300 0.050 0.000 1.138 100 D CA 0.476 54.489 54.000 0.022 0.000 0.873 100 D CB 0.412 41.181 40.800 -0.050 0.000 1.183 100 D HN 0.225 nan 8.370 nan 0.000 0.458 101 R N 1.656 122.158 120.500 0.002 0.000 3.261 101 R HA -0.207 4.122 4.340 -0.018 0.000 0.257 101 R C -0.783 175.526 176.300 0.015 0.000 1.014 101 R CA 0.415 56.436 56.100 -0.132 0.000 0.681 101 R CB -1.739 28.282 30.300 -0.464 0.000 1.155 101 R HN 0.415 nan 8.270 nan 0.000 0.424 102 D N 1.464 121.936 120.400 0.119 0.000 2.508 102 D HA 0.361 4.990 4.640 -0.018 0.000 0.224 102 D C -0.243 176.062 176.300 0.009 0.000 1.171 102 D CA 0.081 54.149 54.000 0.114 0.000 1.006 102 D CB 0.159 41.124 40.800 0.276 0.000 1.073 102 D HN 0.404 nan 8.370 nan 0.000 0.513 103 I N 1.129 121.639 120.570 -0.100 0.000 2.752 103 I HA 0.661 4.820 4.170 -0.018 0.000 0.295 103 I C -1.810 174.304 176.117 -0.006 0.000 1.219 103 I CA -0.601 60.696 61.300 -0.006 0.000 1.030 103 I CB 1.752 39.787 38.000 0.058 0.000 1.259 103 I HN 0.277 nan 8.210 nan 0.000 0.423 104 A N 7.146 130.076 122.820 0.183 0.000 2.574 104 A HA 0.798 5.107 4.320 -0.018 0.000 0.297 104 A C -2.070 175.769 177.584 0.424 0.000 1.062 104 A CA -0.492 51.737 52.037 0.321 0.000 0.686 104 A CB 1.656 20.736 19.000 0.135 0.000 1.285 104 A HN 0.617 nan 8.150 nan 0.000 0.403 105 L N 1.377 122.922 121.223 0.536 0.000 2.334 105 L HA 0.717 5.046 4.340 -0.018 0.000 0.273 105 L C -0.374 176.788 176.870 0.487 0.000 1.013 105 L CA -0.370 54.757 54.840 0.477 0.000 0.816 105 L CB 1.991 44.286 42.059 0.393 0.000 1.278 105 L HN 0.753 nan 8.230 nan 0.000 0.431 106 M N 3.083 122.934 119.600 0.418 0.000 2.204 106 M HA 0.367 4.836 4.480 -0.018 0.000 0.293 106 M C -0.830 175.505 176.300 0.059 0.000 0.994 106 M CA -0.466 54.967 55.300 0.221 0.000 0.925 106 M CB 2.248 34.928 32.600 0.133 0.000 1.577 106 M HN 0.354 nan 8.290 nan 0.000 0.439 107 K N 4.090 124.367 120.400 -0.206 0.000 2.227 107 K HA 0.576 4.885 4.320 -0.018 0.000 0.280 107 K C -1.086 175.304 176.600 -0.350 0.000 1.041 107 K CA -0.412 55.457 56.287 -0.696 0.000 0.905 107 K CB 0.886 32.865 32.500 -0.869 0.000 1.068 107 K HN 0.700 nan 8.250 nan 0.000 0.470 108 L N 4.537 125.569 121.223 -0.319 0.000 2.418 108 L HA 0.186 4.515 4.340 -0.018 0.000 0.265 108 L C 1.466 178.246 176.870 -0.149 0.000 1.143 108 L CA -0.389 54.355 54.840 -0.161 0.000 0.809 108 L CB 0.850 42.851 42.059 -0.096 0.000 1.124 108 L HN 0.718 nan 8.230 nan 0.000 0.456 109 K N 0.933 121.279 120.400 -0.090 0.000 2.097 109 K HA -0.046 4.263 4.320 -0.018 0.000 0.206 109 K C 0.021 176.584 176.600 -0.061 0.000 1.049 109 K CA 1.410 57.655 56.287 -0.070 0.000 0.933 109 K CB 0.132 32.605 32.500 -0.046 0.000 0.717 109 K HN 0.488 nan 8.250 nan 0.000 0.442 110 K N 0.427 120.795 120.400 -0.052 0.000 2.426 110 K HA 0.305 4.614 4.320 -0.018 0.000 0.251 110 K C -2.734 173.840 176.600 -0.044 0.000 0.941 110 K CA -2.215 54.047 56.287 -0.043 0.000 0.808 110 K CB 1.958 34.442 32.500 -0.027 0.000 1.265 110 K HN -0.164 nan 8.250 nan 0.000 0.432 111 P HA -0.014 nan 4.420 nan 0.000 0.269 111 P C -0.548 176.733 177.300 -0.031 0.000 1.215 111 P CA -0.376 62.698 63.100 -0.043 0.000 0.780 111 P CB 0.747 32.408 31.700 -0.064 0.000 0.898 112 V N 1.761 121.675 119.914 -0.001 0.000 2.617 112 V HA 0.535 4.644 4.120 -0.018 0.000 0.298 112 V C 0.022 176.101 176.094 -0.025 0.000 1.048 112 V CA -0.756 61.568 62.300 0.039 0.000 0.964 112 V CB 1.155 33.056 31.823 0.130 0.000 1.004 112 V HN 0.766 nan 8.190 nan 0.000 0.466 113 A N 6.280 129.104 122.820 0.008 0.000 2.362 113 A HA 0.622 4.931 4.320 -0.018 0.000 0.276 113 A C -0.430 177.252 177.584 0.164 0.000 1.153 113 A CA -0.296 51.727 52.037 -0.022 0.000 0.813 113 A CB -0.116 18.890 19.000 0.010 0.000 1.081 113 A HN 0.637 nan 8.150 nan 0.000 0.507 114 F N 1.682 121.663 119.950 0.052 0.000 2.410 114 F HA 0.519 5.035 4.527 -0.018 0.000 0.334 114 F C 1.293 177.134 175.800 0.069 0.000 1.134 114 F CA -0.138 57.907 58.000 0.075 0.000 1.227 114 F CB 0.934 39.989 39.000 0.092 0.000 1.194 114 F HN 0.764 nan 8.300 nan 0.000 0.571 115 S N -0.419 115.438 115.700 0.261 0.000 2.757 115 S HA 0.330 4.789 4.470 -0.018 0.000 0.285 115 S C 0.103 174.659 174.600 -0.073 0.000 1.196 115 S CA -0.753 57.500 58.200 0.089 0.000 0.856 115 S CB 1.218 64.486 63.200 0.113 0.000 1.212 115 S HN 0.342 nan 8.310 nan 0.000 0.516 116 D N 0.041 120.241 120.400 -0.332 0.000 2.221 116 D HA 0.004 4.633 4.640 -0.018 0.000 0.204 116 D C 0.741 176.646 176.300 -0.659 0.000 0.982 116 D CA 1.639 55.272 54.000 -0.611 0.000 0.857 116 D CB -0.291 39.930 40.800 -0.966 0.000 0.934 116 D HN 0.612 nan 8.370 nan 0.000 0.475 117 Y N -0.809 119.466 120.300 -0.041 0.000 2.445 117 Y HA 0.375 4.914 4.550 -0.019 0.000 0.247 117 Y C 0.661 176.532 175.900 -0.050 0.000 1.129 117 Y CA -0.278 57.781 58.100 -0.069 0.000 1.251 117 Y CB 0.786 39.216 38.460 -0.051 0.000 1.176 117 Y HN -0.193 nan 8.280 nan 0.000 0.522 118 I N 0.560 121.186 120.570 0.095 0.000 2.468 118 I HA 0.353 4.512 4.170 -0.018 0.000 0.284 118 I C -1.301 174.841 176.117 0.043 0.000 1.038 118 I CA -0.494 60.869 61.300 0.105 0.000 1.083 118 I CB 1.529 39.647 38.000 0.196 0.000 1.223 118 I HN 0.047 nan 8.210 nan 0.000 0.443 119 H N 7.114 126.067 119.070 -0.195 0.000 3.086 119 H HA 0.409 4.954 4.556 -0.018 0.000 0.353 119 H C -2.929 172.314 175.328 -0.142 0.000 1.134 119 H CA -0.971 54.846 56.048 -0.385 0.000 1.248 119 H CB 3.126 32.764 29.762 -0.206 0.000 1.878 119 H HN 0.208 nan 8.280 nan 0.000 0.527 120 P HA 0.115 nan 4.420 nan 0.000 0.277 120 P C -0.565 176.766 177.300 0.053 0.000 1.240 120 P CA -0.334 62.682 63.100 -0.140 0.000 0.798 120 P CB 1.791 33.341 31.700 -0.250 0.000 0.979 121 V N 2.755 122.630 119.914 -0.064 0.000 2.863 121 V HA 0.205 4.314 4.120 -0.018 0.000 0.307 121 V C -0.028 175.878 176.094 -0.313 0.000 1.061 121 V CA -0.379 61.604 62.300 -0.529 0.000 1.024 121 V CB 1.077 32.296 31.823 -1.007 0.000 1.049 121 V HN 0.692 nan 8.190 nan 0.000 0.471 122 C N 5.600 124.659 119.300 -0.402 0.000 2.539 122 C HA 0.474 4.924 4.460 -0.018 0.000 0.392 122 C C 0.200 175.139 174.990 -0.085 0.000 1.269 122 C CA -0.851 57.982 59.018 -0.308 0.000 2.250 122 C CB -0.184 27.116 27.740 -0.735 0.000 2.584 122 C HN 0.707 nan 8.230 nan 0.000 0.589 123 L N 4.778 126.044 121.223 0.073 0.000 2.307 123 L HA 0.404 4.733 4.340 -0.018 0.000 0.282 123 L C -1.900 175.186 176.870 0.361 0.000 1.051 123 L CA -1.408 53.554 54.840 0.203 0.000 0.804 123 L CB 0.932 43.080 42.059 0.149 0.000 1.197 123 L HN 0.455 nan 8.230 nan 0.000 0.431 124 P HA 0.064 nan 4.420 nan 0.000 0.276 124 P C -1.160 176.248 177.300 0.181 0.000 1.230 124 P CA -0.396 62.816 63.100 0.186 0.000 0.776 124 P CB 0.657 32.388 31.700 0.051 0.000 0.888 125 D N 2.578 122.990 120.400 0.020 0.000 2.377 125 D HA 0.038 4.667 4.640 -0.018 0.000 0.245 125 D C 1.121 177.219 176.300 -0.337 0.000 1.196 125 D CA -0.612 53.389 54.000 0.003 0.000 0.962 125 D CB 1.380 42.167 40.800 -0.023 0.000 1.127 125 D HN 0.335 nan 8.370 nan 0.000 0.471 126 R N 0.128 120.404 120.500 -0.373 0.000 2.103 126 R HA -0.216 4.113 4.340 -0.018 0.000 0.242 126 R C 1.552 177.522 176.300 -0.551 0.000 1.142 126 R CA 1.805 57.408 56.100 -0.830 0.000 0.960 126 R CB 0.014 30.189 30.300 -0.208 0.000 0.858 126 R HN 0.440 nan 8.270 nan 0.000 0.439 127 E N -0.151 119.861 120.200 -0.313 0.000 2.072 127 E HA -0.018 4.321 4.350 -0.018 0.000 0.190 127 E C 0.264 176.704 176.600 -0.266 0.000 0.982 127 E CA 1.081 57.341 56.400 -0.232 0.000 0.803 127 E CB -0.085 29.526 29.700 -0.149 0.000 0.755 127 E HN 0.150 nan 8.360 nan 0.000 0.453 128 T N 1.711 116.070 114.554 -0.324 0.000 2.793 128 T HA 0.124 4.463 4.350 -0.018 0.000 0.289 128 T C 0.843 175.328 174.700 -0.359 0.000 0.956 128 T CA 0.568 62.432 62.100 -0.392 0.000 1.177 128 T CB 0.058 68.531 68.868 -0.659 0.000 0.897 128 T HN 0.227 nan 8.240 nan 0.000 0.533 129 L N 1.482 122.652 121.223 -0.089 0.000 2.299 129 L HA -0.139 4.190 4.340 -0.018 0.000 0.474 129 L C 0.573 177.384 176.870 -0.099 0.000 0.727 129 L CA 0.392 55.245 54.840 0.021 0.000 2.891 129 L CB -1.027 41.006 42.059 -0.044 0.000 0.888 129 L HN 0.516 nan 8.230 nan 0.000 0.680 130 L N 2.704 123.777 121.223 -0.250 0.000 2.423 130 L HA 0.217 4.546 4.340 -0.018 0.000 0.249 130 L C 0.323 176.952 176.870 -0.402 0.000 1.276 130 L CA 0.597 55.209 54.840 -0.380 0.000 1.199 130 L CB 0.083 41.880 42.059 -0.437 0.000 1.407 130 L HN 0.194 nan 8.230 nan 0.000 0.410 131 Q N 1.208 120.702 119.800 -0.511 0.000 2.372 131 Q HA 0.578 4.907 4.340 -0.018 0.000 0.273 131 Q C -0.303 175.415 176.000 -0.471 0.000 1.078 131 Q CA -0.922 54.517 55.803 -0.607 0.000 0.806 131 Q CB 2.769 30.867 28.738 -1.066 0.000 1.332 131 Q HN 0.495 nan 8.270 nan 0.000 0.435 132 A N 0.707 123.340 122.820 -0.311 0.000 2.567 132 A HA 0.377 4.686 4.320 -0.018 0.000 0.240 132 A C 1.219 178.742 177.584 -0.102 0.000 1.053 132 A CA 1.339 53.266 52.037 -0.183 0.000 0.755 132 A CB -0.699 18.216 19.000 -0.141 0.000 0.978 132 A HN 1.073 nan 8.150 nan 0.000 0.507 133 G N 0.947 109.737 108.800 -0.017 0.000 2.284 133 G HA2 -0.234 3.716 3.960 -0.018 0.000 0.230 133 G HA3 -0.234 3.716 3.960 -0.018 0.000 0.230 133 G C 0.134 175.154 174.900 0.201 0.000 1.021 133 G CA 0.306 45.456 45.100 0.083 0.000 0.619 133 G HN 0.813 nan 8.290 nan 0.000 0.510 134 Y N 2.259 122.521 120.300 -0.062 0.000 2.526 134 Y HA 0.482 5.023 4.550 -0.015 0.000 0.330 134 Y C 1.226 177.107 175.900 -0.031 0.000 1.156 134 Y CA -0.441 57.626 58.100 -0.056 0.000 1.419 134 Y CB 0.518 38.929 38.460 -0.082 0.000 1.250 134 Y HN 0.144 nan 8.280 nan 0.000 0.540 135 K N 2.072 122.520 120.400 0.081 0.000 2.156 135 K HA 0.615 4.924 4.320 -0.018 0.000 0.271 135 K C 0.411 177.002 176.600 -0.014 0.000 0.995 135 K CA -0.464 55.844 56.287 0.035 0.000 0.890 135 K CB 1.380 33.881 32.500 0.003 0.000 1.073 135 K HN 0.867 nan 8.250 nan 0.000 0.454 136 G N 1.263 109.983 108.800 -0.133 0.000 3.108 136 G HA2 0.535 4.484 3.960 -0.018 0.000 0.268 136 G HA3 0.535 4.484 3.960 -0.018 0.000 0.268 136 G C -1.320 173.212 174.900 -0.612 0.000 1.361 136 G CA -0.606 44.136 45.100 -0.597 0.000 1.047 136 G HN 0.521 nan 8.290 nan 0.000 0.540 137 R N -0.791 119.321 120.500 -0.646 0.000 2.575 137 R HA 0.614 4.943 4.340 -0.018 0.000 0.293 137 R C -1.720 174.409 176.300 -0.285 0.000 0.983 137 R CA -0.424 55.501 56.100 -0.291 0.000 0.887 137 R CB 2.181 32.455 30.300 -0.044 0.000 1.184 137 R HN 0.340 nan 8.270 nan 0.000 0.445 138 V N 2.995 122.840 119.914 -0.116 0.000 2.555 138 V HA 0.554 4.663 4.120 -0.018 0.000 0.302 138 V C -0.295 175.802 176.094 0.005 0.000 1.038 138 V CA -0.626 61.689 62.300 0.025 0.000 0.887 138 V CB 2.014 33.944 31.823 0.178 0.000 0.991 138 V HN 0.996 nan 8.190 nan 0.000 0.434 139 T N 0.450 115.002 114.554 -0.003 0.000 2.900 139 T HA 0.962 5.301 4.350 -0.018 0.000 0.295 139 T C -0.200 174.413 174.700 -0.146 0.000 1.044 139 T CA -0.282 61.752 62.100 -0.110 0.000 0.995 139 T CB 2.130 70.894 68.868 -0.172 0.000 1.072 139 T HN 1.433 nan 8.240 nan 0.000 0.473 140 G N -0.110 108.521 108.800 -0.282 0.000 2.322 140 G HA2 0.404 4.353 3.960 -0.018 0.000 0.295 140 G HA3 0.404 4.353 3.960 -0.018 0.000 0.295 140 G C -1.298 173.396 174.900 -0.343 0.000 1.369 140 G CA -0.864 44.048 45.100 -0.313 0.000 0.821 140 G HN 0.670 nan 8.290 nan 0.000 0.536 141 W N 1.160 122.482 121.300 0.037 0.000 3.067 141 W HA 0.397 5.046 4.660 -0.019 0.000 0.417 141 W C 1.042 177.583 176.519 0.037 0.000 1.029 141 W CA -0.188 57.170 57.345 0.022 0.000 1.992 141 W CB 0.735 30.208 29.460 0.021 0.000 1.122 141 W HN 0.796 nan 8.180 nan 0.000 0.681 142 G N 1.444 110.369 108.800 0.208 0.000 2.611 142 G HA2 0.015 3.964 3.960 -0.018 0.000 0.273 142 G HA3 0.015 3.964 3.960 -0.018 0.000 0.273 142 G C 0.313 175.283 174.900 0.117 0.000 1.305 142 G CA -0.502 44.692 45.100 0.157 0.000 1.010 142 G HN -0.093 nan 8.290 nan 0.000 0.509 143 N N -0.535 118.222 118.700 0.096 0.000 2.441 143 N HA 0.017 4.746 4.740 -0.018 0.000 0.251 143 N C 1.332 176.881 175.510 0.064 0.000 1.242 143 N CA -0.128 52.967 53.050 0.075 0.000 0.898 143 N CB 1.250 39.776 38.487 0.065 0.000 1.100 143 N HN 0.317 nan 8.380 nan 0.000 0.443 144 L N 0.324 121.580 121.223 0.054 0.000 2.492 144 L HA 0.046 4.375 4.340 -0.018 0.000 0.223 144 L C 0.699 177.593 176.870 0.041 0.000 1.132 144 L CA 0.712 55.579 54.840 0.045 0.000 0.850 144 L CB -0.291 41.791 42.059 0.039 0.000 0.966 144 L HN 0.578 nan 8.230 nan 0.000 0.454 145 K N -1.909 118.516 120.400 0.041 0.000 2.579 145 K HA 0.194 4.503 4.320 -0.018 0.000 0.284 145 K C 0.053 176.676 176.600 0.038 0.000 0.990 145 K CA -0.758 55.551 56.287 0.037 0.000 0.880 145 K CB 1.519 34.037 32.500 0.030 0.000 1.488 145 K HN -0.262 nan 8.250 nan 0.000 0.425 146 E N 0.378 120.599 120.200 0.035 0.000 2.077 146 E HA -0.133 4.206 4.350 -0.018 0.000 0.193 146 E C 0.306 176.926 176.600 0.033 0.000 0.989 146 E CA 2.286 58.707 56.400 0.036 0.000 0.800 146 E CB 0.259 29.978 29.700 0.032 0.000 0.746 146 E HN 0.648 nan 8.360 nan 0.000 0.452 147 T N -2.218 112.353 114.554 0.028 0.000 3.330 147 T HA 0.385 4.724 4.350 -0.018 0.000 0.185 147 T C -0.120 174.595 174.700 0.025 0.000 0.874 147 T CA 0.582 62.697 62.100 0.025 0.000 1.268 147 T CB 0.280 69.161 68.868 0.021 0.000 1.866 147 T HN 0.448 nan 8.240 nan 0.000 0.395 148 W N 0.213 121.526 121.300 0.022 0.000 0.000 148 W HA 0.691 5.340 4.660 -0.018 0.000 0.000 148 W C -1.965 nan 176.519 nan 0.000 0.000 148 W CA -1.207 nan 57.345 nan 0.000 0.000 148 W CB 0.245 nan 29.460 nan 0.000 0.000 148 W HN 0.385 nan 8.180 nan 0.000 0.000 149 K N -0.461 119.952 120.400 0.021 0.000 0.000 149 K HA 0.521 4.830 4.320 -0.018 0.000 0.000 149 K C 0.786 177.403 176.600 0.028 0.000 0.000 149 K CA -0.250 56.051 56.287 0.024 0.000 0.000 149 K CB 1.480 33.994 32.500 0.024 0.000 0.000 149 K HN 1.328 nan 8.250 nan 0.000 0.000 150 G N 0.385 109.203 108.800 0.030 0.000 2.557 150 G HA2 0.003 3.952 3.960 -0.018 0.000 0.213 150 G HA3 0.003 3.952 3.960 -0.018 0.000 0.213 150 G C -0.295 174.632 174.900 0.045 0.000 1.221 150 G CA 0.712 45.833 45.100 0.035 0.000 0.832 150 G HN 0.373 nan 8.290 nan 0.000 0.556 151 Q N 0.524 120.353 119.800 0.048 0.000 2.348 151 Q HA 0.477 4.806 4.340 -0.018 0.000 0.271 151 Q C -2.602 173.436 176.000 0.064 0.000 1.067 151 Q CA -1.917 53.924 55.803 0.064 0.000 0.839 151 Q CB 2.833 31.611 28.738 0.067 0.000 1.354 151 Q HN 0.179 nan 8.270 nan 0.000 0.447 152 P HA 0.056 nan 4.420 nan 0.000 0.281 152 P C -0.107 177.241 177.300 0.079 0.000 1.249 152 P CA -0.232 62.913 63.100 0.074 0.000 0.810 152 P CB 1.850 33.600 31.700 0.082 0.000 1.008 153 S N 1.503 117.231 115.700 0.046 0.000 2.387 153 S HA 0.022 4.481 4.470 -0.018 0.000 0.226 153 S C 0.897 175.514 174.600 0.027 0.000 1.026 153 S CA 1.032 59.251 58.200 0.033 0.000 0.972 153 S CB -0.462 62.748 63.200 0.017 0.000 0.814 153 S HN 0.464 nan 8.310 nan 0.000 0.477 154 V N -0.965 118.943 119.914 -0.009 0.000 3.141 154 V HA 0.682 4.791 4.120 -0.018 0.000 0.312 154 V C -0.278 175.746 176.094 -0.116 0.000 1.157 154 V CA -1.500 60.716 62.300 -0.140 0.000 1.041 154 V CB 1.101 32.632 31.823 -0.486 0.000 1.071 154 V HN 0.246 nan 8.190 nan 0.000 0.441 155 L N 2.515 123.572 121.223 -0.277 0.000 2.593 155 L HA 0.237 4.566 4.340 -0.018 0.000 0.287 155 L C 0.203 176.873 176.870 -0.333 0.000 1.243 155 L CA 1.256 55.760 54.840 -0.561 0.000 0.890 155 L CB -0.087 41.614 42.059 -0.595 0.000 1.134 155 L HN 0.838 nan 8.230 nan 0.000 0.502 156 Q N 3.869 123.481 119.800 -0.314 0.000 2.257 156 Q HA 0.656 4.985 4.340 -0.018 0.000 0.262 156 Q C -1.149 174.759 176.000 -0.153 0.000 0.997 156 Q CA -0.668 55.038 55.803 -0.161 0.000 0.873 156 Q CB 2.253 30.938 28.738 -0.088 0.000 1.312 156 Q HN 0.521 nan 8.270 nan 0.000 0.450 157 V N 0.856 120.718 119.914 -0.087 0.000 2.709 157 V HA 0.675 4.784 4.120 -0.018 0.000 0.308 157 V C -0.791 175.293 176.094 -0.017 0.000 1.062 157 V CA -0.827 61.434 62.300 -0.067 0.000 0.901 157 V CB 2.310 34.090 31.823 -0.073 0.000 1.003 157 V HN 0.509 nan 8.190 nan 0.000 0.425 158 V N 3.622 123.537 119.914 0.002 0.000 2.851 158 V HA 0.611 4.720 4.120 -0.018 0.000 0.307 158 V C -1.340 174.773 176.094 0.033 0.000 1.129 158 V CA -0.535 61.790 62.300 0.042 0.000 0.932 158 V CB 2.626 34.495 31.823 0.077 0.000 1.024 158 V HN 0.946 nan 8.190 nan 0.000 0.426 159 N N 6.070 124.807 118.700 0.062 0.000 2.426 159 N HA 0.701 5.430 4.740 -0.018 0.000 0.275 159 N C -1.153 174.395 175.510 0.063 0.000 1.019 159 N CA -0.137 52.935 53.050 0.037 0.000 0.941 159 N CB 1.752 40.278 38.487 0.065 0.000 1.123 159 N HN 0.594 nan 8.380 nan 0.000 0.486 160 L N 2.726 123.931 121.223 -0.029 0.000 2.431 160 L HA 0.534 4.864 4.340 -0.018 0.000 0.266 160 L C -2.419 174.394 176.870 -0.095 0.000 0.978 160 L CA -1.922 52.845 54.840 -0.121 0.000 0.822 160 L CB 3.093 45.164 42.059 0.019 0.000 1.310 160 L HN 0.259 nan 8.230 nan 0.000 0.409 161 P HA 0.247 nan 4.420 nan 0.000 0.279 161 P C -0.418 176.856 177.300 -0.042 0.000 1.239 161 P CA -0.248 62.786 63.100 -0.110 0.000 0.789 161 P CB 1.101 32.697 31.700 -0.172 0.000 0.933 162 I N 2.105 122.679 120.570 0.007 0.000 2.648 162 I HA 0.037 4.196 4.170 -0.018 0.000 0.284 162 I C 0.628 176.670 176.117 -0.124 0.000 1.153 162 I CA 0.008 61.263 61.300 -0.075 0.000 1.426 162 I CB 0.469 38.369 38.000 -0.168 0.000 1.381 162 I HN 0.053 nan 8.210 nan 0.000 0.571 163 V N 5.798 125.605 119.914 -0.178 0.000 2.532 163 V HA 0.174 4.283 4.120 -0.018 0.000 0.295 163 V C -0.066 175.897 176.094 -0.217 0.000 1.041 163 V CA -0.888 61.257 62.300 -0.258 0.000 0.926 163 V CB 1.674 33.188 31.823 -0.516 0.000 0.992 163 V HN 0.667 nan 8.190 nan 0.000 0.457 164 E N 3.486 123.575 120.200 -0.184 0.000 2.442 164 E HA 0.057 4.396 4.350 -0.018 0.000 0.262 164 E C 1.028 177.558 176.600 -0.117 0.000 1.004 164 E CA -0.109 56.213 56.400 -0.130 0.000 0.928 164 E CB 0.335 29.976 29.700 -0.098 0.000 0.937 164 E HN 0.358 nan 8.360 nan 0.000 0.446 165 R N 3.355 123.816 120.500 -0.065 0.000 2.091 165 R HA -0.116 4.213 4.340 -0.018 0.000 0.238 165 R C -0.861 175.439 176.300 -0.001 0.000 1.136 165 R CA 1.449 57.539 56.100 -0.016 0.000 0.959 165 R CB -1.827 28.483 30.300 0.016 0.000 0.856 165 R HN 0.489 nan 8.270 nan 0.000 0.437 166 P HA -0.065 nan 4.420 nan 0.000 0.216 166 P C 1.683 178.986 177.300 0.005 0.000 1.150 166 P CA 0.848 63.952 63.100 0.007 0.000 0.837 166 P CB -0.049 31.651 31.700 -0.001 0.000 0.786 167 V N -0.696 119.191 119.914 -0.045 0.000 2.358 167 V HA -0.248 3.861 4.120 -0.018 0.000 0.246 167 V C 2.544 178.590 176.094 -0.080 0.000 1.047 167 V CA 1.844 64.102 62.300 -0.071 0.000 1.035 167 V CB -1.478 30.248 31.823 -0.162 0.000 0.658 167 V HN 0.195 nan 8.190 nan 0.000 0.452 168 c N 0.011 118.530 118.600 -0.136 0.000 2.413 168 c HA -0.195 4.364 4.570 -0.018 0.000 0.276 168 c C 2.761 176.999 174.090 0.248 0.000 1.236 168 c CA 1.142 57.465 56.329 -0.009 0.000 1.735 168 c CB -1.022 41.467 42.510 -0.036 0.000 2.031 168 c HN 0.528 nan 8.230 nan 0.000 0.474 169 K N 0.441 120.946 120.400 0.175 0.000 2.097 169 K HA -0.130 4.179 4.320 -0.018 0.000 0.206 169 K C 1.289 177.981 176.600 0.154 0.000 1.049 169 K CA 1.438 57.830 56.287 0.175 0.000 0.933 169 K CB -0.259 32.309 32.500 0.114 0.000 0.717 169 K HN 0.445 nan 8.250 nan 0.000 0.442 170 D N -0.083 120.394 120.400 0.127 0.000 2.363 170 D HA -0.057 4.573 4.640 -0.018 0.000 0.220 170 D C 1.515 177.908 176.300 0.155 0.000 0.994 170 D CA 0.681 54.751 54.000 0.116 0.000 0.890 170 D CB 0.179 41.031 40.800 0.088 0.000 0.906 170 D HN 0.164 nan 8.370 nan 0.000 0.530 171 S N -1.686 114.149 115.700 0.226 0.000 2.548 171 S HA 0.082 4.542 4.470 -0.018 0.000 0.215 171 S C 0.873 175.617 174.600 0.240 0.000 0.976 171 S CA -0.168 58.196 58.200 0.273 0.000 0.908 171 S CB 0.551 64.025 63.200 0.456 0.000 0.781 171 S HN 0.049 nan 8.310 nan 0.000 0.519 172 T N 0.070 114.753 114.554 0.215 0.000 2.853 172 T HA 0.474 4.813 4.350 -0.018 0.000 0.311 172 T C -0.147 174.617 174.700 0.106 0.000 1.307 172 T CA -0.796 61.414 62.100 0.183 0.000 1.019 172 T CB 1.592 70.616 68.868 0.261 0.000 1.264 172 T HN 0.133 nan 8.240 nan 0.000 0.497 173 R N 1.390 121.924 120.500 0.057 0.000 2.280 173 R HA 0.281 4.610 4.340 -0.018 0.000 0.195 173 R C 0.693 176.973 176.300 -0.034 0.000 0.935 173 R CA -0.036 56.070 56.100 0.012 0.000 1.033 173 R CB 0.116 30.413 30.300 -0.004 0.000 0.964 173 R HN 0.467 nan 8.270 nan 0.000 0.489 174 I N 2.101 122.632 120.570 -0.065 0.000 2.692 174 I HA -0.014 4.145 4.170 -0.018 0.000 0.284 174 I C 0.834 176.889 176.117 -0.105 0.000 1.159 174 I CA 0.016 61.206 61.300 -0.183 0.000 1.423 174 I CB 0.312 38.037 38.000 -0.458 0.000 1.380 174 I HN 0.046 nan 8.210 nan 0.000 0.580 175 R N 5.970 126.395 120.500 -0.127 0.000 2.351 175 R HA 0.227 4.556 4.340 -0.018 0.000 0.318 175 R C -0.626 175.655 176.300 -0.031 0.000 1.055 175 R CA -0.480 55.581 56.100 -0.064 0.000 0.968 175 R CB 0.292 30.545 30.300 -0.078 0.000 0.974 175 R HN 0.364 nan 8.270 nan 0.000 0.439 176 I N 4.134 124.730 120.570 0.044 0.000 2.440 176 I HA 0.171 4.331 4.170 -0.018 0.000 0.294 176 I C 0.993 177.171 176.117 0.101 0.000 0.995 176 I CA -0.115 61.257 61.300 0.121 0.000 1.306 176 I CB 1.182 39.309 38.000 0.211 0.000 1.407 176 I HN 0.726 nan 8.210 nan 0.000 0.501 177 T N 0.052 114.680 114.554 0.123 0.000 2.940 177 T HA 0.369 4.708 4.350 -0.018 0.000 0.288 177 T C 0.518 175.288 174.700 0.117 0.000 1.045 177 T CA -0.644 61.508 62.100 0.087 0.000 1.018 177 T CB 1.783 70.680 68.868 0.049 0.000 1.151 177 T HN 0.418 nan 8.240 nan 0.000 0.529 178 D N 0.495 120.941 120.400 0.076 0.000 2.350 178 D HA -0.024 4.605 4.640 -0.018 0.000 0.216 178 D C 1.106 177.454 176.300 0.080 0.000 0.968 178 D CA 0.636 54.682 54.000 0.076 0.000 0.894 178 D CB -0.118 40.693 40.800 0.019 0.000 0.909 178 D HN 0.478 nan 8.370 nan 0.000 0.520 179 N N -0.092 118.657 118.700 0.082 0.000 2.383 179 N HA 0.065 4.794 4.740 -0.018 0.000 0.192 179 N C 0.178 175.828 175.510 0.234 0.000 1.141 179 N CA 0.244 53.356 53.050 0.103 0.000 0.851 179 N CB 0.502 39.006 38.487 0.028 0.000 0.976 179 N HN 0.286 nan 8.380 nan 0.000 0.465 180 M N 0.211 119.978 119.600 0.277 0.000 2.530 180 M HA 0.451 4.920 4.480 -0.018 0.000 0.307 180 M C -1.040 175.462 176.300 0.336 0.000 1.161 180 M CA -1.045 54.422 55.300 0.279 0.000 0.903 180 M CB 2.423 35.221 32.600 0.331 0.000 1.711 180 M HN -0.074 nan 8.290 nan 0.000 0.451 181 F N 0.167 120.182 119.950 0.109 0.000 2.620 181 F HA 0.919 5.429 4.527 -0.028 0.000 0.320 181 F C -0.829 174.843 175.800 -0.213 0.000 1.069 181 F CA -1.389 56.576 58.000 -0.058 0.000 0.953 181 F CB 0.895 39.780 39.000 -0.192 0.000 1.322 181 F HN 0.808 nan 8.300 nan 0.000 0.479 182 c N 1.684 120.134 118.600 -0.249 0.000 2.667 182 c HA 1.019 5.579 4.570 -0.018 0.000 0.323 182 c C -0.549 173.401 174.090 -0.232 0.000 1.214 182 c CA -0.101 55.864 56.329 -0.606 0.000 1.721 182 c CB 0.723 42.435 42.510 -1.330 0.000 2.275 182 c HN 1.523 nan 8.230 nan 0.000 0.491 183 A N 1.598 124.342 122.820 -0.127 0.000 2.488 183 A HA 0.710 5.019 4.320 -0.018 0.000 0.298 183 A C -1.486 176.173 177.584 0.125 0.000 1.044 183 A CA -0.435 51.596 52.037 -0.009 0.000 0.693 183 A CB 0.575 19.559 19.000 -0.027 0.000 1.272 183 A HN 0.896 nan 8.150 nan 0.000 0.402 184 Y N 1.280 121.696 120.300 0.193 0.000 2.336 184 Y HA 0.239 4.780 4.550 -0.016 0.000 0.331 184 Y C 1.542 177.567 175.900 0.208 0.000 1.211 184 Y CA 0.293 58.493 58.100 0.166 0.000 1.346 184 Y CB 1.035 39.550 38.460 0.091 0.000 1.271 184 Y HN 0.759 nan 8.280 nan 0.000 0.538 185 K N 1.236 121.859 120.400 0.372 0.000 2.365 185 K HA -0.009 4.300 4.320 -0.018 0.000 0.197 185 K C 0.045 176.747 176.600 0.170 0.000 1.042 185 K CA 0.212 56.674 56.287 0.291 0.000 0.987 185 K CB -0.014 32.631 32.500 0.242 0.000 0.779 185 K HN 0.585 nan 8.250 nan 0.000 0.484 186 K N 1.097 121.294 120.400 -0.338 0.000 2.675 186 K HA -0.266 4.043 4.320 -0.018 0.000 0.459 186 K C -0.157 176.179 176.600 -0.440 0.000 2.260 186 K CA 1.143 57.105 56.287 -0.542 0.000 1.686 186 K CB -0.082 31.770 32.500 -1.079 0.000 0.853 186 K HN 0.227 nan 8.250 nan 0.000 0.379 187 R N -0.419 119.964 120.500 -0.195 0.000 3.076 187 R HA 0.787 5.116 4.340 -0.018 0.000 0.239 187 R C -0.251 176.178 176.300 0.214 0.000 1.392 187 R CA -0.745 55.395 56.100 0.068 0.000 1.044 187 R CB 1.978 32.297 30.300 0.032 0.000 1.389 187 R HN 0.845 nan 8.270 nan 0.000 0.498 188 G N 0.586 109.501 108.800 0.191 0.000 2.379 188 G HA2 0.249 4.198 3.960 -0.018 0.000 0.609 188 G HA3 0.249 4.198 3.960 -0.018 0.000 0.609 188 G C -2.058 172.934 174.900 0.154 0.000 1.484 188 G CA -0.673 44.530 45.100 0.171 0.000 0.921 188 G HN 0.532 nan 8.290 nan 0.000 0.658 189 D N -0.660 119.814 120.400 0.123 0.000 2.653 189 D HA 0.742 5.371 4.640 -0.018 0.000 0.258 189 D C 0.401 176.772 176.300 0.118 0.000 1.252 189 D CA 0.620 54.692 54.000 0.120 0.000 0.777 189 D CB 1.836 42.684 40.800 0.079 0.000 1.339 189 D HN 1.151 nan 8.370 nan 0.000 0.422 190 A N 0.233 123.133 122.820 0.133 0.000 2.296 190 A HA 0.636 4.945 4.320 -0.018 0.000 0.264 190 A C 0.133 177.764 177.584 0.079 0.000 1.097 190 A CA -0.139 51.965 52.037 0.112 0.000 0.811 190 A CB 0.534 19.605 19.000 0.118 0.000 1.072 190 A HN 0.632 nan 8.150 nan 0.000 0.495 191 c N -0.983 117.666 118.600 0.081 0.000 3.311 191 c HA 0.620 5.179 4.570 -0.018 0.000 0.366 191 c C -0.222 173.923 174.090 0.092 0.000 1.694 191 c CA -0.433 55.942 56.329 0.077 0.000 1.244 191 c CB 1.061 43.613 42.510 0.070 0.000 2.038 191 c HN 1.036 nan 8.230 nan 0.000 0.436 192 E N -0.011 120.242 120.200 0.089 0.000 2.465 192 E HA 0.414 4.753 4.350 -0.018 0.000 0.260 192 E C 0.932 177.600 176.600 0.114 0.000 0.980 192 E CA 2.093 58.554 56.400 0.102 0.000 0.927 192 E CB 0.248 29.998 29.700 0.084 0.000 0.934 192 E HN 1.295 nan 8.360 nan 0.000 0.459 193 G N 4.219 113.100 108.800 0.135 0.000 2.254 193 G HA2 -0.261 3.689 3.960 -0.018 0.000 0.225 193 G HA3 -0.261 3.689 3.960 -0.018 0.000 0.225 193 G C 0.793 175.801 174.900 0.179 0.000 1.003 193 G CA 0.270 45.461 45.100 0.152 0.000 0.622 193 G HN 0.607 nan 8.290 nan 0.000 0.507 194 D N 1.359 121.854 120.400 0.157 0.000 2.323 194 D HA 0.166 4.795 4.640 -0.018 0.000 0.209 194 D C 1.437 177.833 176.300 0.160 0.000 0.973 194 D CA 0.894 54.985 54.000 0.151 0.000 0.874 194 D CB -0.001 40.873 40.800 0.123 0.000 0.930 194 D HN 0.457 nan 8.370 nan 0.000 0.521 195 S N -0.315 115.490 115.700 0.174 0.000 2.561 195 S HA 0.286 4.745 4.470 -0.018 0.000 0.294 195 S C 1.635 176.305 174.600 0.117 0.000 1.294 195 S CA 0.566 58.884 58.200 0.197 0.000 1.055 195 S CB 0.959 64.368 63.200 0.349 0.000 0.819 195 S HN 0.452 nan 8.310 nan 0.000 0.503 196 G N 1.803 110.661 108.800 0.097 0.000 2.253 196 G HA2 -0.185 3.764 3.960 -0.018 0.000 0.251 196 G HA3 -0.185 3.764 3.960 -0.018 0.000 0.251 196 G C 0.434 175.423 174.900 0.149 0.000 0.998 196 G CA -0.029 45.116 45.100 0.076 0.000 0.621 196 G HN 1.177 nan 8.290 nan 0.000 0.524 197 G N 0.742 109.647 108.800 0.174 0.000 2.616 197 G HA2 0.608 4.557 3.960 -0.018 0.000 0.268 197 G HA3 0.608 4.557 3.960 -0.018 0.000 0.268 197 G C -2.148 172.891 174.900 0.231 0.000 1.213 197 G CA -0.283 44.932 45.100 0.192 0.000 0.926 197 G HN 0.361 nan 8.290 nan 0.000 0.523 198 P HA 0.301 nan 4.420 nan 0.000 0.292 198 P C -1.425 176.051 177.300 0.294 0.000 1.283 198 P CA -0.577 62.678 63.100 0.259 0.000 0.835 198 P CB 1.533 33.365 31.700 0.221 0.000 1.017 199 F N 4.892 124.945 119.950 0.171 0.000 2.361 199 F HA 0.388 4.908 4.527 -0.012 0.000 0.364 199 F C -0.449 175.426 175.800 0.126 0.000 1.120 199 F CA -0.575 57.483 58.000 0.097 0.000 1.102 199 F CB 0.669 39.642 39.000 -0.045 0.000 1.183 199 F HN 0.156 nan 8.300 nan 0.000 0.476 200 V N 4.472 124.342 119.914 -0.073 0.000 2.919 200 V HA 0.711 4.820 4.120 -0.018 0.000 0.316 200 V C -0.623 175.516 176.094 0.075 0.000 1.077 200 V CA -0.967 61.397 62.300 0.107 0.000 0.977 200 V CB 2.026 33.971 31.823 0.205 0.000 1.039 200 V HN 0.819 nan 8.190 nan 0.000 0.441 201 M N 2.442 122.155 119.600 0.188 0.000 2.518 201 M HA 0.536 5.005 4.480 -0.018 0.000 0.300 201 M C -0.827 175.403 176.300 -0.117 0.000 1.175 201 M CA -0.575 54.754 55.300 0.048 0.000 0.890 201 M CB 2.751 35.367 32.600 0.027 0.000 1.710 201 M HN 0.772 nan 8.290 nan 0.000 0.453 202 K N 1.236 121.302 120.400 -0.557 0.000 2.253 202 K HA 0.350 4.660 4.320 -0.018 0.000 0.277 202 K C 0.226 176.583 176.600 -0.405 0.000 1.053 202 K CA -0.140 55.607 56.287 -0.899 0.000 0.892 202 K CB 1.456 33.044 32.500 -1.521 0.000 1.102 202 K HN 0.756 nan 8.250 nan 0.000 0.469 203 S N 3.767 119.349 115.700 -0.197 0.000 2.154 203 S HA -0.162 4.297 4.470 -0.018 0.000 0.154 203 S C 0.839 175.352 174.600 -0.145 0.000 1.392 203 S CA 1.246 59.383 58.200 -0.104 0.000 2.418 203 S CB -0.395 62.836 63.200 0.052 0.000 0.325 203 S HN 1.034 nan 8.310 nan 0.000 0.348 204 N N 0.832 119.528 118.700 -0.007 0.000 2.231 204 N HA -0.361 4.368 4.740 -0.018 0.000 0.232 204 N C -0.371 175.136 175.510 -0.005 0.000 1.357 204 N CA 1.070 54.127 53.050 0.012 0.000 0.795 204 N CB -1.538 36.982 38.487 0.054 0.000 1.266 204 N HN 0.612 nan 8.380 nan 0.000 0.616 205 N N -1.026 117.645 118.700 -0.048 0.000 2.714 205 N HA -0.171 4.558 4.740 -0.018 0.000 0.250 205 N C -0.817 174.628 175.510 -0.108 0.000 1.117 205 N CA 1.348 54.339 53.050 -0.098 0.000 0.719 205 N CB -0.957 37.496 38.487 -0.056 0.000 1.081 205 N HN 0.653 nan 8.380 nan 0.000 0.557 206 R N -0.945 119.502 120.500 -0.088 0.000 2.604 206 R HA 0.373 4.702 4.340 -0.018 0.000 0.287 206 R C -0.254 175.903 176.300 -0.239 0.000 0.970 206 R CA -0.584 55.441 56.100 -0.124 0.000 0.946 206 R CB 0.776 30.963 30.300 -0.189 0.000 1.127 206 R HN 0.049 nan 8.270 nan 0.000 0.473 207 W N 1.939 123.110 121.300 -0.214 0.000 2.316 207 W HA 0.251 4.899 4.660 -0.020 0.000 0.311 207 W C -0.435 175.763 176.519 -0.535 0.000 1.217 207 W CA 0.106 57.291 57.345 -0.266 0.000 1.199 207 W CB 0.449 29.734 29.460 -0.292 0.000 1.202 207 W HN 0.400 nan 8.180 nan 0.000 0.528 208 Y N 1.291 121.579 120.300 -0.020 0.000 2.393 208 Y HA 0.218 4.757 4.550 -0.018 0.000 0.341 208 Y C 0.182 176.068 175.900 -0.024 0.000 0.988 208 Y CA -1.323 56.745 58.100 -0.054 0.000 1.078 208 Y CB 1.800 40.241 38.460 -0.031 0.000 1.203 208 Y HN 0.299 nan 8.280 nan 0.000 0.453 209 Q N 3.374 123.237 119.800 0.104 0.000 2.361 209 Q HA 0.194 4.523 4.340 -0.018 0.000 0.250 209 Q C 0.050 176.197 176.000 0.244 0.000 1.023 209 Q CA -0.362 55.524 55.803 0.138 0.000 0.915 209 Q CB 0.600 29.383 28.738 0.075 0.000 1.238 209 Q HN 0.757 nan 8.270 nan 0.000 0.451 210 M N 1.837 121.623 119.600 0.310 0.000 2.486 210 M HA 0.269 4.738 4.480 -0.018 0.000 0.264 210 M C 0.733 177.266 176.300 0.387 0.000 1.125 210 M CA 0.539 56.007 55.300 0.281 0.000 1.144 210 M CB 0.080 32.797 32.600 0.196 0.000 1.353 210 M HN 0.560 nan 8.290 nan 0.000 0.466 211 G N 0.159 109.249 108.800 0.483 0.000 2.695 211 G HA2 0.722 4.671 3.960 -0.018 0.000 0.290 211 G HA3 0.722 4.671 3.960 -0.018 0.000 0.290 211 G C -1.487 173.636 174.900 0.372 0.000 1.410 211 G CA -0.608 44.744 45.100 0.420 0.000 0.844 211 G HN 0.121 nan 8.290 nan 0.000 0.478 212 I N 0.608 121.358 120.570 0.301 0.000 2.465 212 I HA 0.262 4.421 4.170 -0.018 0.000 0.291 212 I C 0.067 176.336 176.117 0.253 0.000 1.014 212 I CA -1.091 60.376 61.300 0.277 0.000 1.093 212 I CB 2.344 40.468 38.000 0.207 0.000 1.267 212 I HN 0.129 nan 8.210 nan 0.000 0.431 213 V N 5.211 125.282 119.914 0.262 0.000 2.475 213 V HA -0.061 4.048 4.120 -0.018 0.000 0.292 213 V C 0.902 177.027 176.094 0.052 0.000 1.003 213 V CA 0.806 63.138 62.300 0.053 0.000 1.120 213 V CB 0.524 32.432 31.823 0.141 0.000 0.937 213 V HN 0.983 nan 8.190 nan 0.000 0.476 214 S N 5.451 121.092 115.700 -0.098 0.000 2.942 214 S HA 0.327 4.786 4.470 -0.018 0.000 0.220 214 S C 0.005 174.721 174.600 0.194 0.000 0.945 214 S CA -0.039 58.259 58.200 0.162 0.000 0.851 214 S CB 0.538 63.839 63.200 0.168 0.000 0.820 214 S HN 0.867 nan 8.310 nan 0.000 0.624 215 W N -0.002 121.237 121.300 -0.102 0.000 3.074 215 W HA 0.662 5.305 4.660 -0.029 0.000 0.332 215 W C -0.599 175.913 176.519 -0.013 0.000 1.253 215 W CA -0.703 56.582 57.345 -0.101 0.000 1.180 215 W CB 0.417 29.792 29.460 -0.141 0.000 1.445 215 W HN 0.485 nan 8.180 nan 0.000 0.573 216 G N 0.468 109.453 108.800 0.309 0.000 2.623 216 G HA2 0.532 4.481 3.960 -0.018 0.000 0.290 216 G HA3 0.532 4.481 3.960 -0.018 0.000 0.290 216 G C -2.035 173.034 174.900 0.281 0.000 1.437 216 G CA -0.798 44.437 45.100 0.226 0.000 0.798 216 G HN 0.505 nan 8.290 nan 0.000 0.488 220 c N 0.686 119.309 118.600 0.039 0.000 3.206 220 c HA 0.784 5.344 4.570 -0.018 0.000 0.206 220 c C 0.224 174.330 174.090 0.027 0.000 1.836 220 c CA -0.558 55.794 56.329 0.038 0.000 1.382 220 c CB -1.488 41.050 42.510 0.046 0.000 2.405 220 c HN 0.596 nan 8.230 nan 0.000 0.516 221 R N 0.370 120.855 120.500 -0.025 0.000 3.329 221 R HA 0.129 4.458 4.340 -0.018 0.000 0.251 221 R C -2.077 174.177 176.300 -0.077 0.000 1.023 221 R CA -0.673 55.407 56.100 -0.033 0.000 1.009 221 R CB 0.770 31.059 30.300 -0.019 0.000 1.250 221 R HN 0.200 nan 8.270 nan 0.000 0.518 222 D N 0.566 120.934 120.400 -0.053 0.000 2.488 222 D HA 0.190 4.820 4.640 -0.018 0.000 0.238 222 D C 1.447 177.689 176.300 -0.097 0.000 1.138 222 D CA 2.222 56.182 54.000 -0.066 0.000 0.873 222 D CB 0.861 41.648 40.800 -0.022 0.000 1.183 222 D HN 0.768 nan 8.370 nan 0.000 0.458 223 G N 1.455 110.161 108.800 -0.156 0.000 2.205 223 G HA2 -0.255 3.694 3.960 -0.018 0.000 0.261 223 G HA3 -0.255 3.694 3.960 -0.018 0.000 0.261 223 G C 0.358 175.114 174.900 -0.241 0.000 0.980 223 G CA 0.323 45.349 45.100 -0.123 0.000 0.632 223 G HN 0.433 nan 8.290 nan 0.000 0.533 224 K N -0.507 119.653 120.400 -0.401 0.000 2.221 224 K HA 0.784 5.093 4.320 -0.018 0.000 0.243 224 K C -0.886 175.272 176.600 -0.737 0.000 0.968 224 K CA -0.691 55.400 56.287 -0.326 0.000 0.846 224 K CB 1.573 34.025 32.500 -0.080 0.000 1.141 224 K HN 0.216 nan 8.250 nan 0.000 0.434 225 Y N -1.463 118.844 120.300 0.012 0.000 2.524 225 Y HA 0.408 4.948 4.550 -0.017 0.000 0.347 225 Y C 0.723 176.493 175.900 -0.216 0.000 1.005 225 Y CA -1.123 56.899 58.100 -0.130 0.000 1.025 225 Y CB 2.004 40.297 38.460 -0.278 0.000 1.275 225 Y HN 0.706 nan 8.280 nan 0.000 0.460 226 G N 1.278 110.032 108.800 -0.078 0.000 2.432 226 G HA2 0.442 4.391 3.960 -0.018 0.000 0.257 226 G HA3 0.442 4.391 3.960 -0.018 0.000 0.257 226 G C -1.401 173.120 174.900 -0.632 0.000 1.238 226 G CA -0.100 44.849 45.100 -0.251 0.000 0.838 226 G HN 0.330 nan 8.290 nan 0.000 0.547 227 F N 0.279 119.662 119.950 -0.945 0.000 2.480 227 F HA 0.552 5.065 4.527 -0.024 0.000 0.329 227 F C -0.444 174.669 175.800 -1.144 0.000 1.091 227 F CA -0.441 56.929 58.000 -1.049 0.000 0.972 227 F CB 2.114 40.088 39.000 -1.710 0.000 1.150 227 F HN 0.330 nan 8.300 nan 0.000 0.467 228 Y N 0.074 119.996 120.300 -0.629 0.000 2.425 228 Y HA 0.379 4.915 4.550 -0.022 0.000 0.344 228 Y C 0.165 175.793 175.900 -0.452 0.000 0.969 228 Y CA -1.346 56.361 58.100 -0.655 0.000 1.052 228 Y CB 1.764 39.449 38.460 -1.292 0.000 1.215 228 Y HN 0.431 nan 8.280 nan 0.000 0.451 229 T N 2.884 117.433 114.554 -0.009 0.000 2.902 229 T HA -0.065 4.274 4.350 -0.018 0.000 0.301 229 T C -0.180 174.658 174.700 0.230 0.000 1.012 229 T CA 0.076 62.251 62.100 0.126 0.000 1.151 229 T CB -0.187 68.776 68.868 0.159 0.000 0.946 229 T HN 0.455 nan 8.240 nan 0.000 0.542 230 H N 4.448 123.645 119.070 0.211 0.000 3.109 230 H HA 0.206 4.770 4.556 0.013 0.000 0.266 230 H C 0.934 176.416 175.328 0.256 0.000 1.334 230 H CA -0.741 55.513 56.048 0.344 0.000 1.456 230 H CB -0.178 29.770 29.762 0.311 0.000 1.587 230 H HN 0.387 nan 8.280 nan 0.000 0.500 231 V N 5.749 125.954 119.914 0.486 0.000 2.343 231 V HA -0.276 3.833 4.120 -0.018 0.000 0.247 231 V C 2.196 178.503 176.094 0.354 0.000 1.051 231 V CA 1.887 64.405 62.300 0.364 0.000 1.036 231 V CB -0.904 31.108 31.823 0.316 0.000 0.654 231 V HN 0.620 nan 8.190 nan 0.000 0.451 232 F N 1.204 121.364 119.950 0.350 0.000 2.171 232 F HA -0.151 4.367 4.527 -0.015 0.000 0.300 232 F C 2.484 178.364 175.800 0.134 0.000 1.090 232 F CA 1.608 59.745 58.000 0.228 0.000 1.293 232 F CB -0.298 38.832 39.000 0.216 0.000 1.013 232 F HN -0.035 nan 8.300 nan 0.000 0.486 233 R N -0.043 120.414 120.500 -0.072 0.000 2.189 233 R HA -0.028 4.301 4.340 -0.018 0.000 0.223 233 R C 1.397 177.586 176.300 -0.186 0.000 1.092 233 R CA 1.135 57.059 56.100 -0.294 0.000 0.989 233 R CB -0.264 29.803 30.300 -0.387 0.000 0.876 233 R HN 0.362 nan 8.270 nan 0.000 0.457 234 L N -0.288 120.908 121.223 -0.046 0.000 2.769 234 L HA 0.163 4.492 4.340 -0.018 0.000 0.240 234 L C 1.699 178.658 176.870 0.149 0.000 1.163 234 L CA -0.112 54.779 54.840 0.085 0.000 0.962 234 L CB 0.299 42.435 42.059 0.129 0.000 1.258 234 L HN -0.109 nan 8.230 nan 0.000 0.513 235 K N 1.129 121.504 120.400 -0.041 0.000 2.147 235 K HA -0.139 4.170 4.320 -0.018 0.000 0.205 235 K C 1.905 178.490 176.600 -0.024 0.000 1.049 235 K CA 1.420 57.687 56.287 -0.033 0.000 0.936 235 K CB 0.170 32.576 32.500 -0.157 0.000 0.722 235 K HN 0.123 nan 8.250 nan 0.000 0.446 236 K N -0.922 119.450 120.400 -0.047 0.000 2.057 236 K HA -0.182 4.127 4.320 -0.018 0.000 0.207 236 K C 1.821 178.452 176.600 0.052 0.000 1.049 236 K CA 1.691 57.971 56.287 -0.011 0.000 0.931 236 K CB -0.347 32.145 32.500 -0.012 0.000 0.714 236 K HN 0.320 nan 8.250 nan 0.000 0.440 237 W N 1.737 123.020 121.300 -0.028 0.000 2.358 237 W HA -0.129 4.522 4.660 -0.015 0.000 0.303 237 W C 1.462 177.943 176.519 -0.064 0.000 1.208 237 W CA 1.268 58.595 57.345 -0.030 0.000 1.274 237 W CB -0.183 29.300 29.460 0.039 0.000 1.138 237 W HN -0.080 nan 8.180 nan 0.000 0.515 238 I N 0.498 121.023 120.570 -0.075 0.000 2.127 238 I HA -0.368 3.791 4.170 -0.018 0.000 0.241 238 I C 2.533 178.376 176.117 -0.457 0.000 1.075 238 I CA 1.989 63.073 61.300 -0.361 0.000 1.334 238 I CB -0.826 37.134 38.000 -0.066 0.000 1.040 238 I HN 0.056 nan 8.210 nan 0.000 0.405 239 Q N 1.220 120.857 119.800 -0.272 0.000 2.124 239 Q HA -0.225 4.104 4.340 -0.018 0.000 0.202 239 Q C 2.091 177.912 176.000 -0.298 0.000 0.977 239 Q CA 1.697 57.347 55.803 -0.254 0.000 0.850 239 Q CB -0.176 28.479 28.738 -0.139 0.000 0.901 239 Q HN 0.283 nan 8.270 nan 0.000 0.429 240 K N -0.958 119.266 120.400 -0.294 0.000 2.032 240 K HA -0.136 4.173 4.320 -0.018 0.000 0.209 240 K C 1.829 178.207 176.600 -0.370 0.000 1.048 240 K CA 1.588 57.709 56.287 -0.278 0.000 0.927 240 K CB -0.116 32.259 32.500 -0.208 0.000 0.712 240 K HN 0.137 nan 8.250 nan 0.000 0.441 241 V N 1.429 120.996 119.914 -0.579 0.000 2.343 241 V HA -0.252 3.857 4.120 -0.018 0.000 0.247 241 V C 2.239 178.008 176.094 -0.542 0.000 1.051 241 V CA 1.758 63.703 62.300 -0.590 0.000 1.036 241 V CB -0.313 30.870 31.823 -1.066 0.000 0.654 241 V HN 0.322 nan 8.190 nan 0.000 0.451 242 I N 0.000 120.125 120.570 -0.742 0.000 2.286 242 I HA -0.180 3.979 4.170 -0.018 0.000 0.245 242 I C 2.182 178.113 176.117 -0.309 0.000 1.104 242 I CA 1.367 62.215 61.300 -0.753 0.000 1.397 242 I CB -0.447 37.019 38.000 -0.890 0.000 1.072 242 I HN 0.290 nan 8.210 nan 0.000 0.417 243 D N 0.293 120.528 120.400 -0.276 0.000 2.144 243 D HA -0.217 4.412 4.640 -0.018 0.000 0.199 243 D C 2.067 178.257 176.300 -0.184 0.000 0.984 243 D CA 1.087 54.978 54.000 -0.181 0.000 0.834 243 D CB -0.151 40.548 40.800 -0.167 0.000 0.955 243 D HN 0.396 nan 8.370 nan 0.000 0.465 244 Q N -1.117 118.516 119.800 -0.277 0.000 2.089 244 Q HA -0.027 4.302 4.340 -0.018 0.000 0.195 244 Q C 1.054 176.768 176.000 -0.477 0.000 0.963 244 Q CA 0.813 56.339 55.803 -0.461 0.000 0.834 244 Q CB 0.140 28.429 28.738 -0.749 0.000 0.906 244 Q HN 0.242 nan 8.270 nan 0.000 0.452 245 F N -0.956 118.979 119.950 -0.025 0.000 2.678 245 F HA 0.411 4.925 4.527 -0.021 0.000 0.305 245 F C 0.803 176.755 175.800 0.254 0.000 1.090 245 F CA 0.339 58.413 58.000 0.124 0.000 1.272 245 F CB 1.526 40.630 39.000 0.174 0.000 1.060 245 F HN 0.087 nan 8.300 nan 0.000 0.576 246 G N 0.000 109.031 108.800 0.386 0.000 5.446 246 G HA2 0.000 3.949 3.960 -0.018 0.000 0.244 246 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 246 G CA 0.000 nan 45.100 nan 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925