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 1ukr_1_A DATA FIRST_RESID 3 DATA SEQUENCE GINYVQNYNG NLGDFTYDES AGTFSMYWED GVSSDFVVGL GWTTGSSNAI DATA SEQUENCE TYSAEYSASG SASYLAVYGW VNYPQAEYYI VEDYGDYNPc SSATSLGTVY DATA SEQUENCE SDGSTYQVcT DTRTNEPSIT GTSTFTQYFS VRESTRTSGT VTVANHFNFW DATA SEQUENCE AHHGFGNSDF NYQVVAVEAW SGAGSASVTI S 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 3 G C 0.000 175.119 174.900 0.365 0.000 0.946 3 G CA 0.000 45.309 45.100 0.348 0.000 0.502 4 I N 2.232 122.894 120.570 0.154 0.000 2.741 4 I HA 0.033 4.202 4.170 -0.001 0.000 0.288 4 I C 0.681 176.782 176.117 -0.028 0.000 1.192 4 I CA 0.347 61.565 61.300 -0.136 0.000 1.426 4 I CB 0.496 38.419 38.000 -0.128 0.000 1.367 4 I HN 0.665 nan 8.210 nan 0.000 0.563 5 N N 5.615 124.290 118.700 -0.041 0.000 2.167 5 N HA 0.004 4.744 4.740 -0.001 0.000 0.234 5 N C -0.795 174.762 175.510 0.078 0.000 1.312 5 N CA -0.343 52.740 53.050 0.055 0.000 0.861 5 N CB 0.219 38.788 38.487 0.137 0.000 1.217 5 N HN 0.487 nan 8.380 nan 0.000 0.504 6 Y N 0.336 120.544 120.300 -0.153 0.000 2.470 6 Y HA 0.631 5.181 4.550 -0.001 0.000 0.341 6 Y C -1.730 174.024 175.900 -0.244 0.000 1.021 6 Y CA -1.059 56.943 58.100 -0.164 0.000 1.025 6 Y CB 2.005 40.390 38.460 -0.125 0.000 1.266 6 Y HN -0.145 nan 8.280 nan 0.000 0.448 7 V N 6.067 125.349 119.914 -1.052 0.000 2.409 7 V HA 0.333 4.452 4.120 -0.001 0.000 0.291 7 V C -0.718 174.679 176.094 -1.161 0.000 1.020 7 V CA -0.732 61.026 62.300 -0.904 0.000 0.848 7 V CB 1.411 32.762 31.823 -0.786 0.000 0.990 7 V HN 0.712 nan 8.190 nan 0.000 0.430 8 Q N 4.487 123.814 119.800 -0.787 0.000 2.296 8 Q HA 0.385 4.724 4.340 -0.001 0.000 0.257 8 Q C -0.611 175.149 176.000 -0.400 0.000 0.942 8 Q CA 0.293 55.778 55.803 -0.530 0.000 0.939 8 Q CB 0.859 29.458 28.738 -0.231 0.000 1.198 8 Q HN 0.704 nan 8.270 nan 0.000 0.429 9 N N 4.454 122.999 118.700 -0.258 0.000 2.607 9 N HA 0.127 4.866 4.740 -0.001 0.000 0.271 9 N C -2.303 173.192 175.510 -0.025 0.000 1.142 9 N CA -0.334 52.608 53.050 -0.180 0.000 0.810 9 N CB 0.512 38.968 38.487 -0.052 0.000 1.306 9 N HN 0.643 nan 8.380 nan 0.000 0.536 10 Y N 4.075 124.298 120.300 -0.128 0.000 2.388 10 Y HA 0.334 4.883 4.550 -0.001 0.000 0.328 10 Y C 0.107 176.005 175.900 -0.003 0.000 0.963 10 Y CA -0.420 57.658 58.100 -0.037 0.000 1.240 10 Y CB 0.368 38.828 38.460 0.000 0.000 1.118 10 Y HN 0.457 nan 8.280 nan 0.000 0.484 11 N N 2.872 121.348 118.700 -0.373 0.000 2.721 11 N HA -0.203 4.536 4.740 -0.001 0.000 0.249 11 N C 1.228 176.668 175.510 -0.117 0.000 1.072 11 N CA 1.096 53.995 53.050 -0.250 0.000 0.710 11 N CB -1.091 37.227 38.487 -0.282 0.000 0.993 11 N HN 0.992 nan 8.380 nan 0.000 0.547 12 G N 0.764 109.488 108.800 -0.128 0.000 2.479 12 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.220 12 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.220 12 G C 1.355 176.207 174.900 -0.080 0.000 1.115 12 G CA 1.219 46.222 45.100 -0.163 0.000 0.757 12 G HN 0.778 nan 8.290 nan 0.000 0.560 13 N N 0.392 119.067 118.700 -0.040 0.000 2.364 13 N HA -0.048 4.691 4.740 -0.001 0.000 0.183 13 N C 1.872 177.371 175.510 -0.018 0.000 1.022 13 N CA 0.727 53.770 53.050 -0.012 0.000 0.883 13 N CB -0.413 38.066 38.487 -0.013 0.000 0.965 13 N HN 0.357 nan 8.380 nan 0.000 0.438 14 L N -1.261 119.935 121.223 -0.044 0.000 2.456 14 L HA 0.209 4.549 4.340 -0.001 0.000 0.224 14 L C 1.314 178.177 176.870 -0.011 0.000 1.148 14 L CA 0.453 55.293 54.840 -0.000 0.000 0.825 14 L CB -0.646 41.453 42.059 0.065 0.000 0.937 14 L HN 0.433 nan 8.230 nan 0.000 0.450 15 G N -1.407 107.338 108.800 -0.091 0.000 2.911 15 G HA2 0.273 4.232 3.960 -0.001 0.000 0.299 15 G HA3 0.273 4.232 3.960 -0.001 0.000 0.299 15 G C -1.854 173.080 174.900 0.058 0.000 1.283 15 G CA -0.267 44.827 45.100 -0.011 0.000 0.805 15 G HN -0.078 nan 8.290 nan 0.000 0.548 16 D N -0.469 120.030 120.400 0.164 0.000 2.460 16 D HA 0.467 5.107 4.640 -0.001 0.000 0.232 16 D C -1.457 175.037 176.300 0.323 0.000 1.079 16 D CA -0.596 53.533 54.000 0.215 0.000 0.864 16 D CB 0.700 41.631 40.800 0.219 0.000 1.048 16 D HN 0.079 nan 8.370 nan 0.000 0.523 17 F N 3.377 123.379 119.950 0.087 0.000 2.405 17 F HA 0.517 5.043 4.527 -0.001 0.000 0.355 17 F C -0.602 175.306 175.800 0.179 0.000 1.121 17 F CA -0.524 57.553 58.000 0.128 0.000 1.112 17 F CB 1.111 40.143 39.000 0.054 0.000 1.126 17 F HN 0.086 nan 8.300 nan 0.000 0.481 18 T N 7.065 121.606 114.554 -0.021 0.000 2.887 18 T HA 0.648 4.997 4.350 -0.001 0.000 0.288 18 T C -1.512 173.070 174.700 -0.198 0.000 1.021 18 T CA -0.363 61.616 62.100 -0.203 0.000 1.000 18 T CB 1.614 70.479 68.868 -0.006 0.000 1.034 18 T HN 0.498 nan 8.240 nan 0.000 0.467 19 Y N -0.660 119.448 120.300 -0.320 0.000 2.656 19 Y HA 0.774 5.324 4.550 -0.001 0.000 0.334 19 Y C -1.814 174.028 175.900 -0.098 0.000 1.179 19 Y CA -1.431 56.570 58.100 -0.165 0.000 1.050 19 Y CB 1.440 39.725 38.460 -0.292 0.000 1.308 19 Y HN 0.475 nan 8.280 nan 0.000 0.456 20 D N 0.950 121.430 120.400 0.134 0.000 2.478 20 D HA 0.245 4.885 4.640 -0.001 0.000 0.240 20 D C -0.441 175.945 176.300 0.143 0.000 1.364 20 D CA -0.397 53.644 54.000 0.068 0.000 0.987 20 D CB 1.635 42.449 40.800 0.023 0.000 1.328 20 D HN 0.742 nan 8.370 nan 0.000 0.584 21 E N 0.641 120.936 120.200 0.158 0.000 2.204 21 E HA -0.062 4.287 4.350 -0.001 0.000 0.194 21 E C 1.599 178.246 176.600 0.078 0.000 0.989 21 E CA 0.954 57.416 56.400 0.104 0.000 0.824 21 E CB 0.220 29.963 29.700 0.071 0.000 0.756 21 E HN 0.292 nan 8.360 nan 0.000 0.477 22 S N 0.385 116.126 115.700 0.070 0.000 2.371 22 S HA -0.037 4.432 4.470 -0.001 0.000 0.224 22 S C 2.025 176.666 174.600 0.069 0.000 1.029 22 S CA 0.874 59.111 58.200 0.062 0.000 0.978 22 S CB -0.084 63.144 63.200 0.046 0.000 0.833 22 S HN 0.406 nan 8.310 nan 0.000 0.466 23 A N 0.490 123.351 122.820 0.069 0.000 2.123 23 A HA 0.456 4.775 4.320 -0.001 0.000 0.214 23 A C 1.646 179.287 177.584 0.094 0.000 1.152 23 A CA 0.833 52.913 52.037 0.072 0.000 0.728 23 A CB -0.852 18.185 19.000 0.061 0.000 0.814 23 A HN 0.932 nan 8.150 nan 0.000 0.464 24 G N -0.098 108.768 108.800 0.110 0.000 2.221 24 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.265 24 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.265 24 G C 0.290 175.288 174.900 0.164 0.000 1.041 24 G CA 0.883 46.063 45.100 0.133 0.000 0.807 24 G HN 1.522 nan 8.290 nan 0.000 0.502 25 T N -1.909 112.749 114.554 0.174 0.000 2.924 25 T HA 0.893 5.242 4.350 -0.001 0.000 0.291 25 T C -0.445 174.433 174.700 0.298 0.000 1.045 25 T CA -0.381 61.815 62.100 0.161 0.000 1.015 25 T CB 2.812 71.736 68.868 0.092 0.000 1.103 25 T HN 1.637 nan 8.240 nan 0.000 0.496 26 F N -1.264 118.781 119.950 0.159 0.000 2.713 26 F HA 0.821 5.348 4.527 -0.001 0.000 0.311 26 F C -1.120 174.810 175.800 0.217 0.000 1.141 26 F CA -1.059 57.067 58.000 0.210 0.000 0.939 26 F CB 1.160 40.369 39.000 0.349 0.000 1.325 26 F HN 0.910 nan 8.300 nan 0.000 0.453 27 S N 1.830 117.799 115.700 0.450 0.000 2.579 27 S HA 0.832 5.301 4.470 -0.001 0.000 0.272 27 S C -1.436 173.424 174.600 0.434 0.000 1.141 27 S CA -0.679 57.684 58.200 0.272 0.000 0.843 27 S CB 2.106 65.394 63.200 0.147 0.000 1.122 27 S HN 1.134 nan 8.310 nan 0.000 0.468 28 M N 1.981 121.700 119.600 0.199 0.000 2.224 28 M HA 0.584 5.063 4.480 -0.001 0.000 0.281 28 M C -2.630 173.692 176.300 0.037 0.000 1.025 28 M CA -0.472 54.982 55.300 0.256 0.000 0.954 28 M CB 1.144 33.939 32.600 0.326 0.000 1.639 28 M HN 0.752 nan 8.290 nan 0.000 0.461 29 Y N 4.200 124.704 120.300 0.340 0.000 2.335 29 Y HA 0.568 5.118 4.550 -0.001 0.000 0.338 29 Y C -0.632 175.461 175.900 0.322 0.000 0.977 29 Y CA 0.042 58.287 58.100 0.241 0.000 1.114 29 Y CB 1.174 39.697 38.460 0.104 0.000 1.182 29 Y HN 0.818 nan 8.280 nan 0.000 0.463 30 W N 1.995 123.378 121.300 0.138 0.000 1.232 30 W HA 0.548 5.208 4.660 -0.001 0.000 0.294 30 W C 0.097 176.682 176.519 0.109 0.000 0.854 30 W CA -0.756 56.656 57.345 0.111 0.000 2.354 30 W CB -0.283 29.278 29.460 0.168 0.000 1.496 30 W HN 0.462 nan 8.180 nan 0.000 0.511 31 E N 0.761 120.946 120.200 -0.027 0.000 2.401 31 E HA -0.176 4.173 4.350 -0.001 0.000 0.199 31 E C 1.124 177.707 176.600 -0.029 0.000 1.023 31 E CA 1.624 57.967 56.400 -0.095 0.000 0.859 31 E CB 0.194 29.876 29.700 -0.029 0.000 0.780 31 E HN 0.278 nan 8.360 nan 0.000 0.523 32 D N -0.677 119.748 120.400 0.042 0.000 2.360 32 D HA 0.143 4.782 4.640 -0.001 0.000 0.210 32 D C 0.613 176.961 176.300 0.080 0.000 1.047 32 D CA 0.856 54.886 54.000 0.050 0.000 0.854 32 D CB 0.789 41.625 40.800 0.059 0.000 0.936 32 D HN 0.223 nan 8.370 nan 0.000 0.514 33 G N -0.128 108.752 108.800 0.133 0.000 2.662 33 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.686 33 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.686 33 G C -1.010 174.042 174.900 0.253 0.000 1.271 33 G CA -0.701 44.511 45.100 0.188 0.000 0.816 33 G HN 0.104 nan 8.290 nan 0.000 0.608 34 V N 0.110 120.187 119.914 0.272 0.000 3.049 34 V HA 0.816 4.935 4.120 -0.001 0.000 0.309 34 V C 0.665 176.853 176.094 0.156 0.000 1.148 34 V CA 0.193 62.634 62.300 0.236 0.000 0.990 34 V CB 2.347 34.366 31.823 0.326 0.000 1.039 34 V HN 1.943 nan 8.190 nan 0.000 0.430 35 S N 0.094 115.872 115.700 0.130 0.000 3.031 35 S HA 0.442 4.912 4.470 -0.001 0.000 0.253 35 S C -0.120 174.550 174.600 0.116 0.000 0.996 35 S CA -0.153 58.112 58.200 0.108 0.000 1.098 35 S CB 0.610 63.860 63.200 0.083 0.000 1.042 35 S HN 0.732 nan 8.310 nan 0.000 0.593 36 S N 0.731 116.512 115.700 0.135 0.000 2.607 36 S HA 0.533 5.002 4.470 -0.001 0.000 0.273 36 S C -2.067 172.629 174.600 0.160 0.000 1.148 36 S CA -0.444 57.834 58.200 0.130 0.000 0.833 36 S CB 1.781 65.036 63.200 0.093 0.000 1.130 36 S HN 0.280 nan 8.310 nan 0.000 0.470 37 D N 1.477 121.972 120.400 0.159 0.000 2.390 37 D HA 0.467 5.106 4.640 -0.001 0.000 0.249 37 D C -0.534 175.888 176.300 0.204 0.000 1.144 37 D CA 0.226 54.325 54.000 0.165 0.000 0.880 37 D CB 0.206 41.106 40.800 0.167 0.000 1.182 37 D HN 0.358 nan 8.370 nan 0.000 0.451 38 F N 1.463 121.457 119.950 0.075 0.000 2.577 38 F HA 0.738 5.264 4.527 -0.001 0.000 0.318 38 F C -1.530 174.283 175.800 0.021 0.000 1.065 38 F CA -1.229 56.788 58.000 0.028 0.000 0.929 38 F CB 1.171 40.095 39.000 -0.128 0.000 1.237 38 F HN 0.025 nan 8.300 nan 0.000 0.468 39 V N 3.571 123.656 119.914 0.285 0.000 2.524 39 V HA 0.653 4.773 4.120 -0.001 0.000 0.297 39 V C -0.704 175.370 176.094 -0.034 0.000 1.035 39 V CA -0.603 61.715 62.300 0.030 0.000 0.867 39 V CB 1.329 33.052 31.823 -0.167 0.000 1.004 39 V HN 1.009 nan 8.190 nan 0.000 0.426 40 V N 1.637 121.445 119.914 -0.176 0.000 2.914 40 V HA 1.164 5.284 4.120 -0.001 0.000 0.314 40 V C 0.108 175.777 176.094 -0.708 0.000 1.084 40 V CA 0.041 61.937 62.300 -0.673 0.000 0.963 40 V CB 1.608 32.605 31.823 -1.377 0.000 1.025 40 V HN 1.344 nan 8.190 nan 0.000 0.432 41 G N 1.442 109.704 108.800 -0.896 0.000 2.317 41 G HA2 0.489 4.449 3.960 -0.001 0.000 0.293 41 G HA3 0.489 4.449 3.960 -0.001 0.000 0.293 41 G C -2.140 172.351 174.900 -0.681 0.000 1.287 41 G CA -0.750 43.681 45.100 -1.116 0.000 0.850 41 G HN 0.945 nan 8.290 nan 0.000 0.515 42 L N -0.090 120.866 121.223 -0.445 0.000 2.370 42 L HA 0.889 5.228 4.340 -0.001 0.000 0.266 42 L C 0.759 177.436 176.870 -0.323 0.000 1.002 42 L CA -0.082 54.590 54.840 -0.278 0.000 0.818 42 L CB 2.034 44.044 42.059 -0.082 0.000 1.325 42 L HN 1.347 nan 8.230 nan 0.000 0.418 43 G N 0.232 108.737 108.800 -0.491 0.000 2.512 43 G HA2 0.287 4.247 3.960 -0.001 0.000 0.186 43 G HA3 0.287 4.247 3.960 -0.001 0.000 0.186 43 G C -2.424 171.922 174.900 -0.922 0.000 1.189 43 G CA -0.473 44.047 45.100 -0.967 0.000 0.994 43 G HN 0.414 nan 8.290 nan 0.000 0.506 44 W N 1.040 122.481 121.300 0.235 0.000 2.915 44 W HA 0.413 5.073 4.660 -0.001 0.000 0.337 44 W C 1.185 177.776 176.519 0.119 0.000 1.102 44 W CA 0.110 57.560 57.345 0.175 0.000 1.224 44 W CB 1.561 31.091 29.460 0.118 0.000 1.416 44 W HN 0.783 nan 8.180 nan 0.000 0.503 45 T N -1.890 112.813 114.554 0.248 0.000 2.915 45 T HA -0.054 4.296 4.350 -0.001 0.000 0.269 45 T C 0.653 175.421 174.700 0.114 0.000 1.071 45 T CA 1.194 63.328 62.100 0.058 0.000 1.132 45 T CB -0.122 68.797 68.868 0.085 0.000 0.878 45 T HN 0.227 nan 8.240 nan 0.000 0.479 46 T N 1.576 116.249 114.554 0.199 0.000 2.840 46 T HA 0.629 4.979 4.350 -0.001 0.000 0.287 46 T C 0.452 175.269 174.700 0.194 0.000 0.991 46 T CA -0.692 61.519 62.100 0.186 0.000 0.964 46 T CB 1.600 70.562 68.868 0.156 0.000 0.954 46 T HN 0.408 nan 8.240 nan 0.000 0.438 47 G N 1.939 110.846 108.800 0.179 0.000 2.634 47 G HA2 0.566 4.526 3.960 -0.001 0.000 0.255 47 G HA3 0.566 4.526 3.960 -0.001 0.000 0.255 47 G C -0.118 174.637 174.900 -0.242 0.000 1.205 47 G CA -0.268 44.840 45.100 0.015 0.000 0.884 47 G HN 0.969 nan 8.290 nan 0.000 0.549 48 S N -2.472 113.008 115.700 -0.365 0.000 2.672 48 S HA 0.501 4.971 4.470 -0.001 0.000 0.271 48 S C 0.504 174.922 174.600 -0.303 0.000 1.171 48 S CA 0.253 58.248 58.200 -0.342 0.000 0.817 48 S CB 1.203 64.286 63.200 -0.195 0.000 1.150 48 S HN 1.275 nan 8.310 nan 0.000 0.478 49 S N -0.347 115.241 115.700 -0.186 0.000 2.634 49 S HA 0.244 4.713 4.470 -0.001 0.000 0.221 49 S C 0.132 174.551 174.600 -0.301 0.000 0.952 49 S CA -0.602 57.423 58.200 -0.292 0.000 0.930 49 S CB -1.295 61.863 63.200 -0.070 0.000 0.780 49 S HN 0.652 nan 8.310 nan 0.000 0.498 50 N N 1.988 120.529 118.700 -0.265 0.000 2.479 50 N HA 0.407 5.147 4.740 -0.001 0.000 0.257 50 N C 0.115 175.476 175.510 -0.249 0.000 1.232 50 N CA -0.058 52.850 53.050 -0.237 0.000 0.920 50 N CB 0.395 38.732 38.487 -0.251 0.000 1.105 50 N HN 0.438 nan 8.380 nan 0.000 0.444 51 A N 2.001 124.714 122.820 -0.178 0.000 2.462 51 A HA 0.260 4.580 4.320 -0.001 0.000 0.243 51 A C 0.011 177.541 177.584 -0.090 0.000 1.076 51 A CA 0.099 52.059 52.037 -0.128 0.000 0.773 51 A CB -0.039 18.913 19.000 -0.080 0.000 1.010 51 A HN 0.605 nan 8.150 nan 0.000 0.493 52 I N 1.471 122.032 120.570 -0.015 0.000 2.433 52 I HA 0.318 4.488 4.170 -0.001 0.000 0.292 52 I C -0.184 176.047 176.117 0.190 0.000 1.001 52 I CA -0.140 61.221 61.300 0.101 0.000 1.119 52 I CB 2.356 40.455 38.000 0.164 0.000 1.289 52 I HN 0.573 nan 8.210 nan 0.000 0.438 53 T N 5.730 120.405 114.554 0.201 0.000 2.797 53 T HA 0.600 4.949 4.350 -0.001 0.000 0.279 53 T C -1.003 173.842 174.700 0.243 0.000 0.991 53 T CA -0.450 61.749 62.100 0.164 0.000 0.979 53 T CB 0.984 69.895 68.868 0.073 0.000 0.943 53 T HN 0.475 nan 8.240 nan 0.000 0.444 54 Y N -0.172 120.183 120.300 0.091 0.000 2.644 54 Y HA 0.851 5.401 4.550 -0.001 0.000 0.338 54 Y C -0.719 175.218 175.900 0.062 0.000 1.119 54 Y CA -1.376 56.778 58.100 0.091 0.000 1.060 54 Y CB 1.444 39.970 38.460 0.110 0.000 1.294 54 Y HN 0.523 nan 8.280 nan 0.000 0.472 55 S N 1.044 116.764 115.700 0.033 0.000 2.575 55 S HA 0.908 5.377 4.470 -0.001 0.000 0.278 55 S C -1.510 173.157 174.600 0.112 0.000 1.139 55 S CA 0.099 58.278 58.200 -0.035 0.000 0.954 55 S CB 0.915 64.098 63.200 -0.028 0.000 1.054 55 S HN 1.489 nan 8.310 nan 0.000 0.483 56 A N 3.395 126.292 122.820 0.129 0.000 2.572 56 A HA 0.804 5.123 4.320 -0.001 0.000 0.295 56 A C -1.508 176.153 177.584 0.128 0.000 1.072 56 A CA -0.739 51.381 52.037 0.139 0.000 0.691 56 A CB 1.408 20.533 19.000 0.208 0.000 1.291 56 A HN 0.674 nan 8.150 nan 0.000 0.404 57 E N 0.868 121.137 120.200 0.115 0.000 2.133 57 E HA 0.426 4.775 4.350 -0.001 0.000 0.274 57 E C -2.014 174.700 176.600 0.189 0.000 0.930 57 E CA -0.167 56.302 56.400 0.115 0.000 0.770 57 E CB 2.102 31.844 29.700 0.070 0.000 1.104 57 E HN 0.544 nan 8.360 nan 0.000 0.403 58 Y N 1.225 121.556 120.300 0.052 0.000 2.396 58 Y HA 0.302 4.851 4.550 -0.001 0.000 0.332 58 Y C -1.238 174.688 175.900 0.043 0.000 1.034 58 Y CA -0.721 57.427 58.100 0.079 0.000 1.057 58 Y CB 1.960 40.502 38.460 0.136 0.000 1.220 58 Y HN 0.341 nan 8.280 nan 0.000 0.440 59 S N 4.713 120.144 115.700 -0.448 0.000 2.789 59 S HA 0.796 5.266 4.470 -0.001 0.000 0.286 59 S C -0.727 173.518 174.600 -0.591 0.000 1.153 59 S CA 0.250 58.191 58.200 -0.431 0.000 1.084 59 S CB 0.267 63.310 63.200 -0.262 0.000 1.036 59 S HN 1.132 nan 8.310 nan 0.000 0.484 60 A N 3.253 125.739 122.820 -0.557 0.000 2.709 60 A HA 0.460 4.780 4.320 -0.001 0.000 0.241 60 A C 0.187 177.656 177.584 -0.192 0.000 0.879 60 A CA -0.377 51.441 52.037 -0.364 0.000 1.120 60 A CB -0.321 18.473 19.000 -0.343 0.000 1.226 60 A HN 0.982 nan 8.150 nan 0.000 0.468 61 S N -0.279 115.312 115.700 -0.181 0.000 2.549 61 S HA 0.475 4.944 4.470 -0.001 0.000 0.279 61 S C 1.220 175.763 174.600 -0.095 0.000 1.321 61 S CA 0.501 58.631 58.200 -0.116 0.000 1.054 61 S CB 1.070 64.206 63.200 -0.105 0.000 0.899 61 S HN 2.048 nan 8.310 nan 0.000 0.497 62 G N 0.954 109.714 108.800 -0.065 0.000 2.143 62 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.248 62 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.248 62 G C 0.038 174.906 174.900 -0.054 0.000 0.991 62 G CA 0.237 45.305 45.100 -0.053 0.000 0.689 62 G HN 1.259 nan 8.290 nan 0.000 0.522 63 S N -0.579 115.085 115.700 -0.059 0.000 2.532 63 S HA 0.754 5.223 4.470 -0.001 0.000 0.299 63 S C 0.271 174.747 174.600 -0.206 0.000 1.105 63 S CA 0.478 58.644 58.200 -0.057 0.000 1.018 63 S CB 1.370 64.635 63.200 0.110 0.000 1.021 63 S HN 1.742 nan 8.310 nan 0.000 0.483 64 A N 3.539 126.061 122.820 -0.497 0.000 2.544 64 A HA 0.603 4.922 4.320 -0.001 0.000 0.301 64 A C 0.295 177.065 177.584 -1.356 0.000 1.368 64 A CA -0.151 51.294 52.037 -0.987 0.000 1.045 64 A CB -0.510 17.568 19.000 -1.536 0.000 1.129 64 A HN 0.737 nan 8.150 nan 0.000 0.540 65 S N 1.593 116.858 115.700 -0.725 0.000 2.579 65 S HA 0.814 5.284 4.470 -0.001 0.000 0.272 65 S C -1.732 172.831 174.600 -0.060 0.000 1.141 65 S CA -0.461 57.484 58.200 -0.426 0.000 0.843 65 S CB 0.818 64.040 63.200 0.037 0.000 1.122 65 S HN 0.479 nan 8.310 nan 0.000 0.468 66 Y N 1.152 121.595 120.300 0.239 0.000 2.492 66 Y HA 0.644 5.193 4.550 -0.001 0.000 0.346 66 Y C -0.688 175.247 175.900 0.059 0.000 0.997 66 Y CA -1.203 57.041 58.100 0.240 0.000 1.025 66 Y CB 1.564 40.171 38.460 0.245 0.000 1.263 66 Y HN 0.563 nan 8.280 nan 0.000 0.454 67 L N 3.010 124.209 121.223 -0.042 0.000 2.276 67 L HA 0.938 5.277 4.340 -0.001 0.000 0.286 67 L C -0.726 176.127 176.870 -0.030 0.000 1.024 67 L CA -0.467 54.201 54.840 -0.288 0.000 0.826 67 L CB 0.062 41.647 42.059 -0.789 0.000 1.211 67 L HN 0.703 nan 8.230 nan 0.000 0.422 68 A N 4.182 127.039 122.820 0.062 0.000 2.587 68 A HA 0.764 5.084 4.320 -0.001 0.000 0.293 68 A C -1.458 176.189 177.584 0.106 0.000 1.087 68 A CA -0.637 51.475 52.037 0.125 0.000 0.692 68 A CB 1.572 20.767 19.000 0.325 0.000 1.291 68 A HN 0.363 nan 8.150 nan 0.000 0.407 69 V N 1.657 121.636 119.914 0.108 0.000 2.498 69 V HA 0.450 4.570 4.120 -0.001 0.000 0.279 69 V C -0.626 175.593 176.094 0.209 0.000 1.048 69 V CA 0.140 62.533 62.300 0.155 0.000 0.967 69 V CB 0.791 32.686 31.823 0.121 0.000 0.988 69 V HN 0.822 nan 8.190 nan 0.000 0.473 70 Y N 3.453 123.737 120.300 -0.028 0.000 2.524 70 Y HA 0.839 5.389 4.550 -0.001 0.000 0.347 70 Y C 0.065 175.670 175.900 -0.493 0.000 1.005 70 Y CA -0.034 57.849 58.100 -0.362 0.000 1.025 70 Y CB 2.248 40.514 38.460 -0.323 0.000 1.275 70 Y HN 0.808 nan 8.280 nan 0.000 0.460 71 G N 1.854 109.527 108.800 -1.877 0.000 2.340 71 G HA2 0.390 4.350 3.960 -0.001 0.000 0.299 71 G HA3 0.390 4.350 3.960 -0.001 0.000 0.299 71 G C -2.576 171.286 174.900 -1.731 0.000 1.291 71 G CA -0.913 43.259 45.100 -1.546 0.000 0.841 71 G HN 0.585 nan 8.290 nan 0.000 0.500 72 W N -1.143 119.580 121.300 -0.961 0.000 3.031 72 W HA 0.668 5.327 4.660 -0.001 0.000 0.337 72 W C -0.603 175.857 176.519 -0.098 0.000 1.187 72 W CA -0.703 56.315 57.345 -0.545 0.000 1.166 72 W CB 2.415 31.473 29.460 -0.671 0.000 1.437 72 W HN 0.335 nan 8.180 nan 0.000 0.551 73 V N 2.781 122.807 119.914 0.186 0.000 2.540 73 V HA 0.205 4.325 4.120 -0.001 0.000 0.302 73 V C 0.423 176.528 176.094 0.019 0.000 1.035 73 V CA -0.697 61.606 62.300 0.006 0.000 0.873 73 V CB 1.634 33.301 31.823 -0.259 0.000 0.992 73 V HN 0.629 nan 8.190 nan 0.000 0.428 74 N N 2.238 120.920 118.700 -0.031 0.000 2.080 74 N HA -0.067 4.672 4.740 -0.001 0.000 0.189 74 N C -0.185 175.370 175.510 0.075 0.000 1.036 74 N CA 1.642 54.698 53.050 0.010 0.000 0.846 74 N CB 0.046 38.527 38.487 -0.009 0.000 1.015 74 N HN 0.674 nan 8.380 nan 0.000 0.423 75 Y N 0.436 120.667 120.300 -0.115 0.000 2.433 75 Y HA 0.370 4.920 4.550 -0.001 0.000 0.337 75 Y C -2.535 173.273 175.900 -0.154 0.000 1.026 75 Y CA -2.513 55.529 58.100 -0.096 0.000 1.037 75 Y CB 1.588 39.997 38.460 -0.084 0.000 1.245 75 Y HN -0.070 nan 8.280 nan 0.000 0.443 76 P HA 0.036 nan 4.420 nan 0.000 0.265 76 P C -1.104 176.022 177.300 -0.289 0.000 1.193 76 P CA -0.000 62.608 63.100 -0.820 0.000 0.765 76 P CB 0.511 31.862 31.700 -0.583 0.000 0.823 77 Q N 2.003 121.741 119.800 -0.104 0.000 2.271 77 Q HA 0.401 4.741 4.340 -0.001 0.000 0.273 77 Q C -0.911 175.183 176.000 0.157 0.000 1.051 77 Q CA -0.070 55.792 55.803 0.099 0.000 0.901 77 Q CB 0.061 28.918 28.738 0.199 0.000 1.174 77 Q HN 0.549 nan 8.270 nan 0.000 0.385 78 A N 4.443 127.347 122.820 0.141 0.000 2.455 78 A HA 0.390 4.709 4.320 -0.001 0.000 0.300 78 A C -1.386 176.029 177.584 -0.283 0.000 1.040 78 A CA -0.732 51.357 52.037 0.088 0.000 0.697 78 A CB 1.691 20.859 19.000 0.280 0.000 1.265 78 A HN 0.813 nan 8.150 nan 0.000 0.407 79 E N 1.263 121.055 120.200 -0.679 0.000 2.175 79 E HA 0.597 4.947 4.350 -0.001 0.000 0.278 79 E C -1.507 174.668 176.600 -0.709 0.000 0.969 79 E CA -0.465 55.087 56.400 -1.413 0.000 0.796 79 E CB 0.918 29.708 29.700 -1.516 0.000 1.104 79 E HN 0.675 nan 8.360 nan 0.000 0.395 80 Y N 1.950 121.771 120.300 -0.799 0.000 2.553 80 Y HA 0.603 5.153 4.550 -0.001 0.000 0.347 80 Y C -1.971 173.656 175.900 -0.455 0.000 1.019 80 Y CA -1.256 56.512 58.100 -0.553 0.000 1.032 80 Y CB 0.888 39.133 38.460 -0.358 0.000 1.284 80 Y HN 0.321 nan 8.280 nan 0.000 0.466 81 Y N 2.591 122.816 120.300 -0.125 0.000 2.442 81 Y HA 0.656 5.205 4.550 -0.001 0.000 0.344 81 Y C -0.848 175.185 175.900 0.222 0.000 0.976 81 Y CA -1.548 56.590 58.100 0.063 0.000 1.040 81 Y CB 2.336 40.770 38.460 -0.044 0.000 1.228 81 Y HN 0.631 nan 8.280 nan 0.000 0.451 82 I N 3.900 124.682 120.570 0.353 0.000 2.428 82 I HA 0.300 4.470 4.170 -0.001 0.000 0.279 82 I C -0.978 175.244 176.117 0.174 0.000 1.040 82 I CA -0.774 60.620 61.300 0.157 0.000 1.171 82 I CB 0.963 38.852 38.000 -0.184 0.000 1.312 82 I HN 0.264 nan 8.210 nan 0.000 0.470 83 V N 6.588 126.624 119.914 0.202 0.000 2.405 83 V HA 0.134 4.253 4.120 -0.001 0.000 0.264 83 V C 1.151 177.368 176.094 0.205 0.000 1.048 83 V CA -0.191 62.194 62.300 0.141 0.000 0.966 83 V CB 0.734 32.529 31.823 -0.047 0.000 1.015 83 V HN 0.667 nan 8.190 nan 0.000 0.477 84 E N 2.178 122.477 120.200 0.166 0.000 2.122 84 E HA 0.071 4.421 4.350 -0.001 0.000 0.190 84 E C 0.268 176.979 176.600 0.184 0.000 0.977 84 E CA 0.665 57.171 56.400 0.177 0.000 0.820 84 E CB 0.440 30.223 29.700 0.139 0.000 0.770 84 E HN 0.768 nan 8.360 nan 0.000 0.462 85 D N -1.605 118.911 120.400 0.194 0.000 2.599 85 D HA 0.318 4.957 4.640 -0.001 0.000 0.252 85 D C -1.437 175.139 176.300 0.461 0.000 1.232 85 D CA -0.650 53.506 54.000 0.260 0.000 0.819 85 D CB 1.414 42.321 40.800 0.179 0.000 1.401 85 D HN -0.132 nan 8.370 nan 0.000 0.429 86 Y N -1.494 119.020 120.300 0.357 0.000 2.750 86 Y HA 0.696 5.245 4.550 -0.001 0.000 0.335 86 Y C 0.237 176.329 175.900 0.321 0.000 1.252 86 Y CA -0.805 57.553 58.100 0.430 0.000 1.064 86 Y CB 0.479 39.184 38.460 0.409 0.000 1.321 86 Y HN 0.345 nan 8.280 nan 0.000 0.451 87 G N 0.202 109.194 108.800 0.319 0.000 3.372 87 G HA2 0.144 4.103 3.960 -0.001 0.000 0.178 87 G HA3 0.144 4.103 3.960 -0.001 0.000 0.178 87 G C -0.091 174.869 174.900 0.100 0.000 1.817 87 G CA 0.308 45.461 45.100 0.088 0.000 0.996 87 G HN 0.644 nan 8.290 nan 0.000 0.559 88 D N -1.051 119.398 120.400 0.082 0.000 2.317 88 D HA 0.048 4.688 4.640 -0.001 0.000 0.211 88 D C -0.233 176.212 176.300 0.241 0.000 0.966 88 D CA 0.621 54.690 54.000 0.113 0.000 0.876 88 D CB 0.183 41.017 40.800 0.057 0.000 0.927 88 D HN 0.154 nan 8.370 nan 0.000 0.519 89 Y N 1.205 121.599 120.300 0.156 0.000 2.341 89 Y HA 0.328 4.877 4.550 -0.001 0.000 0.338 89 Y C -0.615 175.416 175.900 0.218 0.000 0.965 89 Y CA -1.204 57.000 58.100 0.173 0.000 1.108 89 Y CB 0.938 39.486 38.460 0.147 0.000 1.180 89 Y HN -0.316 nan 8.280 nan 0.000 0.458 90 N N 8.349 126.744 118.700 -0.509 0.000 2.469 90 N HA 0.267 5.007 4.740 -0.001 0.000 0.253 90 N C -2.127 172.828 175.510 -0.925 0.000 0.970 90 N CA -2.269 50.410 53.050 -0.619 0.000 0.940 90 N CB 2.072 40.340 38.487 -0.365 0.000 1.128 90 N HN 0.447 nan 8.380 nan 0.000 0.503 91 P HA -0.056 nan 4.420 nan 0.000 0.218 91 P C 1.073 177.951 177.300 -0.704 0.000 1.149 91 P CA 0.831 63.427 63.100 -0.839 0.000 0.817 91 P CB 0.288 31.209 31.700 -1.299 0.000 0.785 92 c N 0.205 118.459 118.600 -0.576 0.000 2.456 92 c HA -0.019 4.551 4.570 -0.001 0.000 0.279 92 c C 3.125 177.067 174.090 -0.247 0.000 1.427 92 c CA 1.266 57.388 56.329 -0.345 0.000 1.778 92 c CB -1.764 40.606 42.510 -0.232 0.000 1.842 92 c HN 0.394 nan 8.230 nan 0.000 0.531 93 S N 0.784 116.315 115.700 -0.283 0.000 2.400 93 S HA -0.131 4.338 4.470 -0.001 0.000 0.232 93 S C 1.606 176.124 174.600 -0.137 0.000 1.025 93 S CA 2.052 60.139 58.200 -0.187 0.000 0.993 93 S CB -0.389 62.688 63.200 -0.204 0.000 0.808 93 S HN 0.598 nan 8.310 nan 0.000 0.478 94 S N 1.219 116.824 115.700 -0.158 0.000 2.492 94 S HA 0.614 5.084 4.470 -0.001 0.000 0.218 94 S C 0.892 175.444 174.600 -0.080 0.000 1.016 94 S CA 0.099 58.251 58.200 -0.080 0.000 0.916 94 S CB 0.086 63.277 63.200 -0.016 0.000 0.791 94 S HN 0.810 nan 8.310 nan 0.000 0.513 95 A N 1.634 124.381 122.820 -0.122 0.000 2.242 95 A HA 0.606 4.925 4.320 -0.001 0.000 0.304 95 A C 0.132 177.676 177.584 -0.068 0.000 1.100 95 A CA -0.447 51.535 52.037 -0.093 0.000 0.860 95 A CB -0.027 18.900 19.000 -0.121 0.000 1.168 95 A HN 0.184 nan 8.150 nan 0.000 0.503 96 T N 1.774 116.297 114.554 -0.053 0.000 2.769 96 T HA 0.273 4.623 4.350 -0.001 0.000 0.293 96 T C 0.572 175.254 174.700 -0.030 0.000 0.931 96 T CA 0.403 62.479 62.100 -0.039 0.000 1.139 96 T CB 0.153 68.996 68.868 -0.042 0.000 0.881 96 T HN 0.677 nan 8.240 nan 0.000 0.532 97 S N 2.255 117.945 115.700 -0.017 0.000 2.562 97 S HA 0.212 4.681 4.470 -0.001 0.000 0.281 97 S C 0.746 175.351 174.600 0.008 0.000 1.333 97 S CA -0.643 57.559 58.200 0.004 0.000 1.052 97 S CB 0.272 63.478 63.200 0.011 0.000 0.884 97 S HN 0.559 nan 8.310 nan 0.000 0.506 98 L N 4.058 125.301 121.223 0.033 0.000 2.840 98 L HA 0.528 4.868 4.340 -0.001 0.000 0.249 98 L C 1.053 178.035 176.870 0.186 0.000 1.119 98 L CA 1.361 56.187 54.840 -0.023 0.000 0.930 98 L CB 0.031 42.060 42.059 -0.049 0.000 1.295 98 L HN 1.031 nan 8.230 nan 0.000 0.534 99 G N -1.303 107.623 108.800 0.210 0.000 2.260 99 G HA2 0.135 4.094 3.960 -0.001 0.000 0.250 99 G HA3 0.135 4.094 3.960 -0.001 0.000 0.250 99 G C -1.016 173.924 174.900 0.068 0.000 1.340 99 G CA -0.201 45.041 45.100 0.237 0.000 1.056 99 G HN -0.104 nan 8.290 nan 0.000 0.471 100 T N -0.667 113.839 114.554 -0.079 0.000 2.933 100 T HA 0.673 5.023 4.350 -0.001 0.000 0.305 100 T C -1.219 173.228 174.700 -0.422 0.000 1.092 100 T CA -0.059 61.949 62.100 -0.154 0.000 1.008 100 T CB 2.128 70.987 68.868 -0.015 0.000 1.102 100 T HN 1.512 nan 8.240 nan 0.000 0.469 101 V N 2.835 122.523 119.914 -0.377 0.000 2.823 101 V HA 0.740 4.859 4.120 -0.001 0.000 0.312 101 V C -1.853 174.187 176.094 -0.091 0.000 1.072 101 V CA -0.865 61.185 62.300 -0.416 0.000 0.937 101 V CB 2.003 33.416 31.823 -0.683 0.000 1.013 101 V HN 0.890 nan 8.190 nan 0.000 0.430 102 Y N 4.400 124.619 120.300 -0.135 0.000 2.352 102 Y HA 0.766 5.315 4.550 -0.001 0.000 0.339 102 Y C -0.105 175.750 175.900 -0.075 0.000 0.992 102 Y CA 0.193 58.279 58.100 -0.024 0.000 1.100 102 Y CB 1.809 40.258 38.460 -0.018 0.000 1.192 102 Y HN 0.704 nan 8.280 nan 0.000 0.458 103 S N 4.196 119.573 115.700 -0.539 0.000 2.542 103 S HA 0.241 4.711 4.470 -0.001 0.000 0.276 103 S C -1.544 172.905 174.600 -0.252 0.000 1.148 103 S CA -0.656 57.341 58.200 -0.338 0.000 0.886 103 S CB 0.701 63.639 63.200 -0.437 0.000 1.109 103 S HN 0.887 nan 8.310 nan 0.000 0.458 104 D N 2.370 122.688 120.400 -0.137 0.000 2.702 104 D HA -0.194 4.446 4.640 -0.001 0.000 0.233 104 D C 0.883 177.148 176.300 -0.058 0.000 1.164 104 D CA 1.795 55.772 54.000 -0.038 0.000 0.638 104 D CB -1.451 39.375 40.800 0.043 0.000 1.041 104 D HN 1.511 nan 8.370 nan 0.000 0.422 105 G N -1.221 107.477 108.800 -0.170 0.000 2.157 105 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.239 105 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.239 105 G C 0.138 174.942 174.900 -0.160 0.000 0.982 105 G CA 0.703 45.769 45.100 -0.058 0.000 0.650 105 G HN 1.017 nan 8.290 nan 0.000 0.527 106 S N -1.158 114.249 115.700 -0.488 0.000 2.588 106 S HA 0.746 5.216 4.470 -0.001 0.000 0.269 106 S C -0.001 174.363 174.600 -0.393 0.000 1.157 106 S CA 0.646 58.660 58.200 -0.310 0.000 0.824 106 S CB 1.073 64.123 63.200 -0.251 0.000 1.126 106 S HN 1.210 nan 8.310 nan 0.000 0.464 107 T N 1.644 116.151 114.554 -0.078 0.000 2.904 107 T HA 0.621 4.970 4.350 -0.001 0.000 0.290 107 T C -1.250 173.421 174.700 -0.048 0.000 1.018 107 T CA -0.166 61.973 62.100 0.064 0.000 1.075 107 T CB 0.367 69.305 68.868 0.117 0.000 0.986 107 T HN 0.468 nan 8.240 nan 0.000 0.523 108 Y N 0.472 120.756 120.300 -0.027 0.000 2.361 108 Y HA 0.349 4.899 4.550 -0.001 0.000 0.337 108 Y C 0.458 176.360 175.900 0.003 0.000 0.965 108 Y CA -1.115 56.996 58.100 0.020 0.000 1.091 108 Y CB 1.796 40.313 38.460 0.095 0.000 1.182 108 Y HN 0.635 nan 8.280 nan 0.000 0.450 109 Q N 2.112 121.988 119.800 0.126 0.000 2.337 109 Q HA 0.453 4.793 4.340 -0.001 0.000 0.270 109 Q C -0.907 175.179 176.000 0.145 0.000 1.002 109 Q CA -0.323 55.529 55.803 0.082 0.000 0.888 109 Q CB 1.049 29.799 28.738 0.020 0.000 1.222 109 Q HN 0.369 nan 8.270 nan 0.000 0.400 110 V N 2.769 122.768 119.914 0.141 0.000 2.495 110 V HA 0.564 4.683 4.120 -0.001 0.000 0.298 110 V C -0.065 176.133 176.094 0.173 0.000 1.031 110 V CA -0.706 61.743 62.300 0.249 0.000 0.871 110 V CB 1.184 33.220 31.823 0.355 0.000 0.988 110 V HN 1.091 nan 8.190 nan 0.000 0.432 111 c N 1.653 120.347 118.600 0.156 0.000 3.323 111 c HA 0.957 5.526 4.570 -0.001 0.000 0.324 111 c C -0.317 173.810 174.090 0.062 0.000 1.428 111 c CA -0.611 55.760 56.329 0.070 0.000 1.368 111 c CB 1.474 43.978 42.510 -0.009 0.000 1.731 111 c HN 0.878 nan 8.230 nan 0.000 0.455 112 T N 0.044 114.583 114.554 -0.024 0.000 2.883 112 T HA 0.730 5.080 4.350 -0.001 0.000 0.301 112 T C -2.102 172.537 174.700 -0.102 0.000 1.158 112 T CA 0.155 62.155 62.100 -0.166 0.000 1.007 112 T CB 1.909 70.594 68.868 -0.305 0.000 1.186 112 T HN 1.073 nan 8.240 nan 0.000 0.499 113 D N -0.047 120.264 120.400 -0.149 0.000 2.622 113 D HA 0.525 5.165 4.640 -0.001 0.000 0.255 113 D C -1.452 174.738 176.300 -0.184 0.000 1.246 113 D CA -0.064 53.874 54.000 -0.103 0.000 0.795 113 D CB 2.496 43.303 40.800 0.011 0.000 1.369 113 D HN 0.479 nan 8.370 nan 0.000 0.425 114 T N 1.888 116.336 114.554 -0.177 0.000 2.812 114 T HA 0.527 4.876 4.350 -0.001 0.000 0.282 114 T C -0.478 174.049 174.700 -0.288 0.000 0.990 114 T CA -0.768 61.189 62.100 -0.238 0.000 0.960 114 T CB 1.109 69.874 68.868 -0.172 0.000 0.948 114 T HN 0.083 nan 8.240 nan 0.000 0.438 115 R N 2.718 122.910 120.500 -0.513 0.000 2.338 115 R HA 0.524 4.863 4.340 -0.001 0.000 0.317 115 R C 0.007 176.010 176.300 -0.494 0.000 0.968 115 R CA -0.593 55.153 56.100 -0.591 0.000 0.849 115 R CB 1.242 30.894 30.300 -1.080 0.000 1.128 115 R HN 0.788 nan 8.270 nan 0.000 0.448 116 T N 0.000 114.406 114.554 -0.247 0.000 2.797 116 T HA 0.246 4.595 4.350 -0.001 0.000 0.279 116 T C 0.204 174.871 174.700 -0.055 0.000 0.991 116 T CA -0.898 61.125 62.100 -0.130 0.000 0.979 116 T CB 0.935 69.753 68.868 -0.083 0.000 0.943 116 T HN 0.554 nan 8.240 nan 0.000 0.444 117 N N 1.331 120.036 118.700 0.007 0.000 2.705 117 N HA -0.160 4.579 4.740 -0.001 0.000 0.255 117 N C -0.346 175.212 175.510 0.081 0.000 1.008 117 N CA 0.928 54.010 53.050 0.053 0.000 0.742 117 N CB -0.887 37.618 38.487 0.030 0.000 0.906 117 N HN 0.855 nan 8.380 nan 0.000 0.541 118 E N -0.451 119.842 120.200 0.154 0.000 2.281 118 E HA 0.443 4.792 4.350 -0.001 0.000 0.262 118 E C -2.524 174.264 176.600 0.313 0.000 0.933 118 E CA -2.227 54.305 56.400 0.220 0.000 0.809 118 E CB 1.434 31.265 29.700 0.219 0.000 1.242 118 E HN -0.081 nan 8.360 nan 0.000 0.418 119 P HA -0.050 nan 4.420 nan 0.000 0.264 119 P C -1.014 176.318 177.300 0.053 0.000 1.193 119 P CA 0.483 63.659 63.100 0.128 0.000 0.763 119 P CB 0.583 32.351 31.700 0.112 0.000 0.810 120 S N 1.984 117.591 115.700 -0.155 0.000 2.705 120 S HA 0.381 4.851 4.470 -0.001 0.000 0.280 120 S C 0.979 175.133 174.600 -0.743 0.000 1.174 120 S CA -0.863 56.977 58.200 -0.600 0.000 0.823 120 S CB 0.403 63.327 63.200 -0.460 0.000 1.162 120 S HN 0.370 nan 8.310 nan 0.000 0.487 121 I N -0.796 118.998 120.570 -1.293 0.000 3.164 121 I HA 0.050 4.220 4.170 -0.001 0.000 0.278 121 I C 1.358 177.225 176.117 -0.416 0.000 1.320 121 I CA 1.316 62.122 61.300 -0.824 0.000 1.422 121 I CB -1.222 36.224 38.000 -0.924 0.000 1.066 121 I HN 0.777 nan 8.210 nan 0.000 0.503 122 T N -2.762 111.595 114.554 -0.328 0.000 3.145 122 T HA 0.688 5.038 4.350 -0.001 0.000 0.281 122 T C 0.833 175.472 174.700 -0.101 0.000 1.003 122 T CA 0.071 62.073 62.100 -0.164 0.000 0.901 122 T CB 0.834 69.640 68.868 -0.105 0.000 1.112 122 T HN 0.634 nan 8.240 nan 0.000 0.535 123 G N 1.217 109.952 108.800 -0.109 0.000 2.222 123 G HA2 0.007 3.966 3.960 -0.001 0.000 0.218 123 G HA3 0.007 3.966 3.960 -0.001 0.000 0.218 123 G C -0.411 174.486 174.900 -0.005 0.000 1.450 123 G CA -0.178 44.898 45.100 -0.041 0.000 1.361 123 G HN 0.654 nan 8.290 nan 0.000 0.474 124 T N 1.296 115.866 114.554 0.027 0.000 2.928 124 T HA 0.781 5.131 4.350 -0.001 0.000 0.296 124 T C -0.291 174.467 174.700 0.097 0.000 1.000 124 T CA 0.610 62.756 62.100 0.077 0.000 0.989 124 T CB 1.501 70.407 68.868 0.065 0.000 1.005 124 T HN 1.806 nan 8.240 nan 0.000 0.442 125 S N 1.681 117.488 115.700 0.178 0.000 2.655 125 S HA 0.625 5.095 4.470 -0.001 0.000 0.266 125 S C -1.102 173.663 174.600 0.275 0.000 1.149 125 S CA -0.985 57.331 58.200 0.194 0.000 0.818 125 S CB 1.300 64.606 63.200 0.178 0.000 1.130 125 S HN 0.444 nan 8.310 nan 0.000 0.476 126 T N 2.237 116.905 114.554 0.190 0.000 2.799 126 T HA 0.740 5.090 4.350 -0.001 0.000 0.286 126 T C -0.827 173.989 174.700 0.193 0.000 0.973 126 T CA -0.275 61.869 62.100 0.073 0.000 1.035 126 T CB -0.283 68.593 68.868 0.014 0.000 0.932 126 T HN 0.680 nan 8.240 nan 0.000 0.469 127 F N -0.733 119.241 119.950 0.039 0.000 2.686 127 F HA 0.746 5.273 4.527 -0.001 0.000 0.311 127 F C -0.484 175.284 175.800 -0.054 0.000 1.128 127 F CA -1.264 56.754 58.000 0.030 0.000 0.946 127 F CB 0.698 39.784 39.000 0.144 0.000 1.336 127 F HN 0.274 nan 8.300 nan 0.000 0.457 128 T N 1.171 115.762 114.554 0.062 0.000 2.907 128 T HA 0.470 4.819 4.350 -0.001 0.000 0.284 128 T C -0.824 173.780 174.700 -0.160 0.000 1.004 128 T CA -0.642 61.368 62.100 -0.149 0.000 1.063 128 T CB 1.425 70.178 68.868 -0.191 0.000 0.992 128 T HN 0.587 nan 8.240 nan 0.000 0.483 129 Q N 1.125 120.712 119.800 -0.357 0.000 2.312 129 Q HA 0.483 4.823 4.340 -0.001 0.000 0.263 129 Q C -1.502 174.044 176.000 -0.756 0.000 0.995 129 Q CA -0.730 54.811 55.803 -0.437 0.000 0.853 129 Q CB 1.970 30.516 28.738 -0.319 0.000 1.300 129 Q HN 0.631 nan 8.270 nan 0.000 0.448 130 Y N 1.182 121.097 120.300 -0.641 0.000 2.376 130 Y HA 0.519 5.069 4.550 -0.001 0.000 0.340 130 Y C -0.868 174.495 175.900 -0.894 0.000 0.965 130 Y CA -0.643 56.948 58.100 -0.849 0.000 1.078 130 Y CB 1.235 38.779 38.460 -1.527 0.000 1.193 130 Y HN 0.478 nan 8.280 nan 0.000 0.452 131 F N 0.653 120.437 119.950 -0.276 0.000 2.556 131 F HA 0.567 5.094 4.527 -0.001 0.000 0.314 131 F C -0.161 175.726 175.800 0.145 0.000 1.106 131 F CA -0.840 57.117 58.000 -0.071 0.000 0.911 131 F CB 2.232 41.141 39.000 -0.152 0.000 1.190 131 F HN 0.207 nan 8.300 nan 0.000 0.448 132 S N 2.095 118.104 115.700 0.515 0.000 2.530 132 S HA 0.632 5.101 4.470 -0.001 0.000 0.322 132 S C -0.846 174.013 174.600 0.431 0.000 1.085 132 S CA -0.640 57.870 58.200 0.518 0.000 1.096 132 S CB 1.336 64.829 63.200 0.487 0.000 0.988 132 S HN 0.320 nan 8.310 nan 0.000 0.466 133 V N 4.550 124.646 119.914 0.304 0.000 2.357 133 V HA 0.422 4.541 4.120 -0.001 0.000 0.284 133 V C 0.504 176.627 176.094 0.048 0.000 1.018 133 V CA -0.879 61.483 62.300 0.103 0.000 0.841 133 V CB 1.218 32.943 31.823 -0.163 0.000 0.991 133 V HN 0.750 nan 8.190 nan 0.000 0.437 134 R N 3.124 123.565 120.500 -0.098 0.000 2.489 134 R HA 0.107 4.446 4.340 -0.001 0.000 0.287 134 R C 0.970 177.144 176.300 -0.210 0.000 1.053 134 R CA 0.093 55.845 56.100 -0.580 0.000 1.036 134 R CB 0.591 30.589 30.300 -0.502 0.000 0.966 134 R HN 0.800 nan 8.270 nan 0.000 0.432 135 E N 1.143 121.197 120.200 -0.244 0.000 2.112 135 E HA -0.034 4.315 4.350 -0.001 0.000 0.190 135 E C -0.218 176.350 176.600 -0.053 0.000 0.979 135 E CA 0.853 57.208 56.400 -0.075 0.000 0.814 135 E CB 0.336 30.004 29.700 -0.055 0.000 0.762 135 E HN 0.465 nan 8.360 nan 0.000 0.460 136 S N 2.045 117.688 115.700 -0.096 0.000 2.695 136 S HA 0.112 4.582 4.470 -0.001 0.000 0.275 136 S C -0.052 174.521 174.600 -0.045 0.000 1.203 136 S CA -0.569 57.602 58.200 -0.048 0.000 1.061 136 S CB 0.688 63.867 63.200 -0.036 0.000 1.152 136 S HN 0.210 nan 8.310 nan 0.000 0.495 137 T N 1.956 116.504 114.554 -0.010 0.000 2.932 137 T HA 0.448 4.797 4.350 -0.001 0.000 0.312 137 T C 0.117 174.845 174.700 0.046 0.000 1.071 137 T CA -0.546 61.573 62.100 0.031 0.000 1.128 137 T CB 0.348 69.235 68.868 0.033 0.000 0.984 137 T HN 0.670 nan 8.240 nan 0.000 0.549 138 R N 0.469 121.025 120.500 0.093 0.000 2.817 138 R HA 0.703 5.042 4.340 -0.001 0.000 0.268 138 R C 0.314 176.720 176.300 0.178 0.000 1.027 138 R CA -0.737 55.427 56.100 0.107 0.000 0.928 138 R CB 0.665 31.016 30.300 0.086 0.000 1.228 138 R HN 0.651 nan 8.270 nan 0.000 0.469 139 T N -3.318 111.335 114.554 0.165 0.000 3.170 139 T HA 0.303 4.652 4.350 -0.001 0.000 0.288 139 T C -0.138 174.652 174.700 0.150 0.000 0.992 139 T CA 0.088 62.333 62.100 0.241 0.000 0.909 139 T CB -0.193 68.802 68.868 0.212 0.000 1.133 139 T HN 0.679 nan 8.240 nan 0.000 0.530 140 S N -0.976 114.675 115.700 -0.080 0.000 2.550 140 S HA 0.902 5.372 4.470 -0.001 0.000 0.270 140 S C -0.203 174.107 174.600 -0.483 0.000 1.145 140 S CA -0.322 57.588 58.200 -0.484 0.000 0.852 140 S CB 1.747 64.802 63.200 -0.243 0.000 1.119 140 S HN 1.313 nan 8.310 nan 0.000 0.465 141 G N 0.470 108.861 108.800 -0.682 0.000 2.350 141 G HA2 0.409 4.369 3.960 -0.001 0.000 0.282 141 G HA3 0.409 4.369 3.960 -0.001 0.000 0.282 141 G C -1.298 173.482 174.900 -0.199 0.000 1.314 141 G CA -0.279 44.642 45.100 -0.297 0.000 0.915 141 G HN 1.038 nan 8.290 nan 0.000 0.499 142 T N -0.072 114.474 114.554 -0.013 0.000 2.855 142 T HA 0.621 4.970 4.350 -0.001 0.000 0.281 142 T C -0.486 174.283 174.700 0.115 0.000 1.007 142 T CA -0.391 61.746 62.100 0.062 0.000 1.009 142 T CB 1.881 70.761 68.868 0.020 0.000 0.983 142 T HN 0.847 nan 8.240 nan 0.000 0.455 143 V N 3.297 123.287 119.914 0.127 0.000 2.350 143 V HA 0.291 4.410 4.120 -0.001 0.000 0.285 143 V C 0.345 176.418 176.094 -0.036 0.000 1.014 143 V CA -0.755 61.587 62.300 0.071 0.000 0.831 143 V CB 1.395 33.257 31.823 0.065 0.000 1.000 143 V HN 1.005 nan 8.190 nan 0.000 0.433 144 T N 4.921 119.436 114.554 -0.064 0.000 3.176 144 T HA 0.106 4.455 4.350 -0.001 0.000 0.301 144 T C 1.475 176.050 174.700 -0.208 0.000 1.115 144 T CA -0.081 61.939 62.100 -0.134 0.000 1.027 144 T CB 0.752 69.547 68.868 -0.121 0.000 1.063 144 T HN 0.407 nan 8.240 nan 0.000 0.669 145 V N 2.500 122.222 119.914 -0.320 0.000 2.380 145 V HA -0.279 3.841 4.120 -0.001 0.000 0.251 145 V C 2.747 178.375 176.094 -0.777 0.000 1.063 145 V CA 2.293 64.220 62.300 -0.621 0.000 1.055 145 V CB -0.972 30.398 31.823 -0.755 0.000 0.657 145 V HN 0.917 nan 8.190 nan 0.000 0.455 146 A N 0.213 122.726 122.820 -0.513 0.000 1.978 146 A HA -0.304 4.015 4.320 -0.001 0.000 0.220 146 A C 2.026 179.427 177.584 -0.305 0.000 1.170 146 A CA 2.369 54.201 52.037 -0.342 0.000 0.636 146 A CB -0.882 18.000 19.000 -0.196 0.000 0.810 146 A HN 0.733 nan 8.150 nan 0.000 0.448 147 N N -1.412 117.077 118.700 -0.353 0.000 2.244 147 N HA -0.138 4.601 4.740 -0.001 0.000 0.183 147 N C 1.633 176.794 175.510 -0.582 0.000 1.016 147 N CA 1.055 53.861 53.050 -0.405 0.000 0.866 147 N CB -0.233 37.984 38.487 -0.451 0.000 0.980 147 N HN 0.620 nan 8.380 nan 0.000 0.430 148 H N -0.210 118.461 119.070 -0.665 0.000 2.372 148 H HA -0.008 4.548 4.556 -0.001 0.000 0.301 148 H C 1.584 176.173 175.328 -1.232 0.000 1.065 148 H CA 0.812 56.214 56.048 -1.076 0.000 1.364 148 H CB -0.140 28.840 29.762 -1.304 0.000 1.406 148 H HN 0.202 nan 8.280 nan 0.000 0.521 149 F N 1.716 121.122 119.950 -0.906 0.000 2.134 149 F HA -0.126 4.400 4.527 -0.001 0.000 0.299 149 F C 2.116 177.737 175.800 -0.299 0.000 1.097 149 F CA 0.730 58.376 58.000 -0.591 0.000 1.264 149 F CB -1.053 37.837 39.000 -0.183 0.000 1.001 149 F HN 0.194 nan 8.300 nan 0.000 0.479 150 N N -0.911 117.737 118.700 -0.086 0.000 2.244 150 N HA -0.183 4.556 4.740 -0.001 0.000 0.183 150 N C 1.819 177.123 175.510 -0.344 0.000 1.016 150 N CA 0.740 53.703 53.050 -0.146 0.000 0.866 150 N CB -0.335 38.090 38.487 -0.104 0.000 0.980 150 N HN 0.105 nan 8.380 nan 0.000 0.430 151 F N 0.815 120.526 119.950 -0.399 0.000 2.128 151 F HA -0.112 4.415 4.527 -0.001 0.000 0.295 151 F C 1.496 177.242 175.800 -0.090 0.000 1.100 151 F CA 1.157 58.974 58.000 -0.306 0.000 1.260 151 F CB -0.136 38.768 39.000 -0.160 0.000 1.009 151 F HN 0.087 nan 8.300 nan 0.000 0.476 152 W N 0.615 121.867 121.300 -0.081 0.000 2.374 152 W HA -0.014 4.645 4.660 -0.001 0.000 0.288 152 W C 2.571 178.965 176.519 -0.208 0.000 1.218 152 W CA 1.036 58.265 57.345 -0.193 0.000 1.245 152 W CB -1.882 27.176 29.460 -0.669 0.000 1.126 152 W HN 0.171 nan 8.180 nan 0.000 0.545 153 A N -0.180 122.646 122.820 0.010 0.000 2.070 153 A HA -0.200 4.120 4.320 -0.001 0.000 0.220 153 A C 1.660 179.190 177.584 -0.089 0.000 1.159 153 A CA 1.528 53.562 52.037 -0.006 0.000 0.656 153 A CB -0.970 18.011 19.000 -0.031 0.000 0.800 153 A HN 0.281 nan 8.150 nan 0.000 0.453 154 H N -0.816 118.136 119.070 -0.196 0.000 2.495 154 H HA -0.017 4.539 4.556 -0.001 0.000 0.287 154 H C 0.522 175.540 175.328 -0.518 0.000 1.033 154 H CA 1.166 56.957 56.048 -0.428 0.000 1.307 154 H CB -0.056 29.243 29.762 -0.773 0.000 1.401 154 H HN 0.646 nan 8.280 nan 0.000 0.555 155 H N -1.083 118.031 119.070 0.073 0.000 2.469 155 H HA 0.303 4.858 4.556 -0.001 0.000 0.286 155 H C 1.126 176.566 175.328 0.185 0.000 1.106 155 H CA 0.483 56.604 56.048 0.122 0.000 1.055 155 H CB 0.694 30.553 29.762 0.162 0.000 1.618 155 H HN 0.492 nan 8.280 nan 0.000 0.559 156 G N 1.189 110.090 108.800 0.169 0.000 2.194 156 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.236 156 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.236 156 G C 0.091 175.054 174.900 0.105 0.000 0.987 156 G CA -0.173 45.009 45.100 0.137 0.000 0.635 156 G HN 0.360 nan 8.290 nan 0.000 0.520 157 F N 2.907 122.744 119.950 -0.188 0.000 2.578 157 F HA 0.493 5.019 4.527 -0.000 0.000 0.381 157 F C 1.534 177.173 175.800 -0.268 0.000 1.069 157 F CA 0.770 58.524 58.000 -0.410 0.000 1.231 157 F CB 0.985 39.567 39.000 -0.697 0.000 1.086 157 F HN 0.070 nan 8.300 nan 0.000 0.564 158 G N 3.809 112.132 108.800 -0.794 0.000 2.450 158 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.220 158 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.220 158 G C 0.965 175.418 174.900 -0.746 0.000 1.130 158 G CA 0.798 45.491 45.100 -0.678 0.000 0.760 158 G HN 0.883 nan 8.290 nan 0.000 0.557 159 N N -0.733 117.245 118.700 -1.202 0.000 2.696 159 N HA -0.215 4.524 4.740 -0.001 0.000 0.249 159 N C 0.046 175.188 175.510 -0.613 0.000 1.090 159 N CA 1.235 53.883 53.050 -0.669 0.000 0.716 159 N CB -1.249 37.156 38.487 -0.138 0.000 1.020 159 N HN 0.829 nan 8.380 nan 0.000 0.548 160 S N -2.963 112.090 115.700 -1.078 0.000 2.636 160 S HA 0.434 4.903 4.470 -0.001 0.000 0.266 160 S C -0.704 173.282 174.600 -1.023 0.000 1.147 160 S CA -0.229 57.416 58.200 -0.924 0.000 0.815 160 S CB 1.421 64.381 63.200 -0.400 0.000 1.119 160 S HN 0.164 nan 8.310 nan 0.000 0.470 161 D N -0.143 119.895 120.400 -0.603 0.000 2.746 161 D HA -0.141 4.498 4.640 -0.001 0.000 0.241 161 D C -1.119 174.971 176.300 -0.350 0.000 1.140 161 D CA 0.599 54.393 54.000 -0.344 0.000 0.707 161 D CB -1.657 39.003 40.800 -0.233 0.000 1.034 161 D HN 0.453 nan 8.370 nan 0.000 0.423 162 F N 1.013 120.934 119.950 -0.048 0.000 2.443 162 F HA 0.331 4.857 4.527 -0.001 0.000 0.353 162 F C 1.693 177.493 175.800 -0.001 0.000 1.101 162 F CA -0.420 57.574 58.000 -0.009 0.000 1.226 162 F CB 0.608 39.640 39.000 0.052 0.000 1.140 162 F HN 0.026 nan 8.300 nan 0.000 0.557 163 N N 1.287 120.094 118.700 0.179 0.000 2.718 163 N HA 0.135 4.875 4.740 -0.001 0.000 0.298 163 N C -0.672 174.865 175.510 0.046 0.000 1.369 163 N CA -0.351 52.727 53.050 0.047 0.000 0.839 163 N CB 0.148 38.587 38.487 -0.081 0.000 1.108 163 N HN 0.444 nan 8.380 nan 0.000 0.489 164 Y N 0.274 120.528 120.300 -0.078 0.000 2.330 164 Y HA 0.381 4.930 4.550 -0.001 0.000 0.341 164 Y C 0.071 175.976 175.900 0.008 0.000 1.278 164 Y CA -0.648 57.364 58.100 -0.146 0.000 1.453 164 Y CB 0.200 38.293 38.460 -0.612 0.000 1.342 164 Y HN 0.344 nan 8.280 nan 0.000 0.590 165 Q N 2.255 122.262 119.800 0.345 0.000 2.289 165 Q HA 0.665 5.005 4.340 -0.001 0.000 0.270 165 Q C -2.033 174.247 176.000 0.467 0.000 1.038 165 Q CA -0.967 55.042 55.803 0.343 0.000 0.812 165 Q CB 2.425 31.398 28.738 0.393 0.000 1.300 165 Q HN 0.961 nan 8.270 nan 0.000 0.427 166 V N -0.078 120.061 119.914 0.375 0.000 3.159 166 V HA 0.720 4.839 4.120 -0.001 0.000 0.308 166 V C -0.892 175.350 176.094 0.246 0.000 1.190 166 V CA -0.922 61.530 62.300 0.252 0.000 1.037 166 V CB 1.892 33.851 31.823 0.226 0.000 1.060 166 V HN 0.510 nan 8.190 nan 0.000 0.437 167 V N 2.078 122.106 119.914 0.189 0.000 2.406 167 V HA 0.830 4.949 4.120 -0.001 0.000 0.272 167 V C 0.622 176.858 176.094 0.236 0.000 1.043 167 V CA 0.652 63.080 62.300 0.213 0.000 0.915 167 V CB 0.679 32.644 31.823 0.238 0.000 0.988 167 V HN 1.439 nan 8.190 nan 0.000 0.466 168 A N 4.848 127.790 122.820 0.204 0.000 2.469 168 A HA 0.927 5.246 4.320 -0.001 0.000 0.299 168 A C -1.124 176.586 177.584 0.209 0.000 1.098 168 A CA -0.618 51.499 52.037 0.134 0.000 0.737 168 A CB 2.141 21.156 19.000 0.025 0.000 1.312 168 A HN 0.565 nan 8.150 nan 0.000 0.414 169 V N 1.167 121.205 119.914 0.206 0.000 2.487 169 V HA 0.556 4.675 4.120 -0.001 0.000 0.298 169 V C -0.201 175.919 176.094 0.043 0.000 1.028 169 V CA -0.365 62.071 62.300 0.226 0.000 0.860 169 V CB 1.440 33.518 31.823 0.425 0.000 0.991 169 V HN 0.995 nan 8.190 nan 0.000 0.427 170 E N 3.367 123.507 120.200 -0.099 0.000 2.288 170 E HA 0.865 5.215 4.350 -0.001 0.000 0.268 170 E C -0.990 175.157 176.600 -0.755 0.000 0.885 170 E CA -0.610 55.550 56.400 -0.399 0.000 0.767 170 E CB 2.295 31.987 29.700 -0.014 0.000 1.220 170 E HN 0.910 nan 8.360 nan 0.000 0.427 171 A N 3.242 125.298 122.820 -1.273 0.000 2.589 171 A HA 0.481 4.801 4.320 -0.001 0.000 0.296 171 A C -1.535 175.701 177.584 -0.581 0.000 1.062 171 A CA -0.614 50.796 52.037 -1.045 0.000 0.686 171 A CB 0.358 18.531 19.000 -1.379 0.000 1.282 171 A HN 0.882 nan 8.150 nan 0.000 0.404 172 W N 1.098 122.148 121.300 -0.417 0.000 2.055 172 W HA 0.562 5.222 4.660 -0.001 0.000 0.293 172 W C 0.099 176.555 176.519 -0.106 0.000 0.886 172 W CA 0.183 57.388 57.345 -0.234 0.000 1.384 172 W CB -0.112 29.220 29.460 -0.214 0.000 1.068 172 W HN 1.303 nan 8.180 nan 0.000 0.513 173 S N -0.008 115.535 115.700 -0.262 0.000 2.595 173 S HA 0.756 5.226 4.470 -0.001 0.000 0.270 173 S C 0.078 174.656 174.600 -0.036 0.000 1.145 173 S CA -0.155 57.982 58.200 -0.105 0.000 0.825 173 S CB 0.984 64.101 63.200 -0.139 0.000 1.107 173 S HN 1.544 nan 8.310 nan 0.000 0.461 174 G N 0.499 109.329 108.800 0.049 0.000 2.741 174 G HA2 0.429 4.389 3.960 -0.001 0.000 0.222 174 G HA3 0.429 4.389 3.960 -0.001 0.000 0.222 174 G C -0.108 174.915 174.900 0.205 0.000 1.364 174 G CA -0.181 44.965 45.100 0.077 0.000 0.866 174 G HN 2.204 nan 8.290 nan 0.000 0.555 175 A N -1.261 121.584 122.820 0.041 0.000 2.479 175 A HA 1.260 5.579 4.320 -0.001 0.000 0.296 175 A C 0.605 177.775 177.584 -0.690 0.000 1.121 175 A CA 0.702 52.606 52.037 -0.221 0.000 0.743 175 A CB 1.600 20.507 19.000 -0.156 0.000 1.323 175 A HN 2.893 nan 8.150 nan 0.000 0.415 176 G N -0.951 106.986 108.800 -1.438 0.000 2.325 176 G HA2 0.672 4.631 3.960 -0.001 0.000 0.295 176 G HA3 0.672 4.631 3.960 -0.001 0.000 0.295 176 G C -0.819 173.146 174.900 -1.557 0.000 1.274 176 G CA 0.390 44.638 45.100 -1.420 0.000 0.857 176 G HN 2.082 nan 8.290 nan 0.000 0.499 177 S N -1.631 113.415 115.700 -1.089 0.000 2.596 177 S HA 0.984 5.453 4.470 -0.001 0.000 0.270 177 S C -0.607 173.865 174.600 -0.214 0.000 1.155 177 S CA 0.024 57.865 58.200 -0.598 0.000 0.827 177 S CB 1.636 64.653 63.200 -0.306 0.000 1.130 177 S HN 2.549 nan 8.310 nan 0.000 0.467 178 A N 0.383 123.163 122.820 -0.067 0.000 2.574 178 A HA 0.894 5.213 4.320 -0.001 0.000 0.297 178 A C -0.828 176.731 177.584 -0.042 0.000 1.062 178 A CA -0.575 51.553 52.037 0.152 0.000 0.686 178 A CB 1.687 20.992 19.000 0.510 0.000 1.285 178 A HN 1.452 nan 8.150 nan 0.000 0.403 179 S N 0.823 116.506 115.700 -0.029 0.000 2.720 179 S HA 0.622 5.092 4.470 -0.001 0.000 0.278 179 S C -1.392 173.119 174.600 -0.148 0.000 1.172 179 S CA -0.320 57.824 58.200 -0.094 0.000 1.019 179 S CB 0.899 64.095 63.200 -0.006 0.000 1.049 179 S HN 1.186 nan 8.310 nan 0.000 0.483 180 V N 3.945 123.622 119.914 -0.395 0.000 2.680 180 V HA 0.697 4.816 4.120 -0.001 0.000 0.309 180 V C -0.148 175.821 176.094 -0.209 0.000 1.052 180 V CA -0.596 61.486 62.300 -0.363 0.000 0.908 180 V CB 2.305 33.682 31.823 -0.744 0.000 1.001 180 V HN 0.854 nan 8.190 nan 0.000 0.431 181 T N 4.910 119.456 114.554 -0.014 0.000 2.848 181 T HA 0.665 5.015 4.350 -0.001 0.000 0.285 181 T C -0.534 174.253 174.700 0.146 0.000 0.995 181 T CA -0.200 61.937 62.100 0.062 0.000 0.970 181 T CB 1.271 70.173 68.868 0.057 0.000 0.976 181 T HN 0.399 nan 8.240 nan 0.000 0.441 182 I N 2.646 123.324 120.570 0.180 0.000 2.339 182 I HA 0.374 4.543 4.170 -0.001 0.000 0.290 182 I C 0.512 176.752 176.117 0.205 0.000 0.994 182 I CA -0.427 61.018 61.300 0.242 0.000 1.191 182 I CB 1.564 39.724 38.000 0.267 0.000 1.343 182 I HN 0.567 nan 8.210 nan 0.000 0.458 183 S N 0.000 115.816 115.700 0.194 0.000 2.498 183 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 183 S CA 0.000 58.288 58.200 0.146 0.000 1.107 183 S CB 0.000 63.258 63.200 0.097 0.000 0.593 183 S HN 0.000 nan 8.310 nan 0.000 0.517