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 1jtd_1_B DATA FIRST_RESID 39 DATA SEQUENCE VAATSVVAWG GNNDWGEATV PAEAQSGVDA IAGGYFHGLA LKGGKVLGWG DATA SEQUENCE ANLNGQLTMP AATQSGVDAI AAGNYHSLAL KDGEVIAWGG NEDGQTTVPA DATA SEQUENCE EARSGVDAIA AGAWASYALK DGKVIAWGDD SDGQTTVPAE AQSGVTALDG DATA SEQUENCE GVYTALAVKN GGVIAWGDNY FGQTTVPAEA QSGVDDVAGG IFHSLALKDG DATA SEQUENCE KVIAWGDNRY KQTTVPTEAL SGVSAIASGE WYSLALKNGK VIAWGSSRTA DATA SEQUENCE PSSVQSGVSS IEAGPNAAYA LKG 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 39 V HA 0.000 nan 4.120 nan 0.000 0.244 39 V C 0.000 176.106 176.094 0.020 0.000 1.182 39 V CA 0.000 62.311 62.300 0.018 0.000 1.235 39 V CB 0.000 31.834 31.823 0.019 0.000 1.184 40 A N 3.658 126.489 122.820 0.019 0.000 2.524 40 A HA 0.755 5.077 4.320 0.003 0.000 0.250 40 A C 0.700 178.296 177.584 0.020 0.000 1.078 40 A CA 0.782 52.830 52.037 0.020 0.000 0.761 40 A CB 0.465 19.475 19.000 0.017 0.000 1.012 40 A HN 1.829 nan 8.150 nan 0.000 0.500 41 A N 2.242 125.076 122.820 0.023 0.000 2.304 41 A HA 0.549 4.871 4.320 0.003 0.000 0.271 41 A C 1.310 178.904 177.584 0.016 0.000 1.091 41 A CA 0.293 52.344 52.037 0.023 0.000 0.812 41 A CB 0.128 19.147 19.000 0.031 0.000 1.056 41 A HN 1.411 nan 8.150 nan 0.000 0.489 42 T N -2.120 112.442 114.554 0.013 0.000 3.001 42 T HA 0.384 4.736 4.350 0.003 0.000 0.251 42 T C 0.454 175.156 174.700 0.003 0.000 1.040 42 T CA 0.615 62.719 62.100 0.007 0.000 0.985 42 T CB -0.493 68.378 68.868 0.005 0.000 1.011 42 T HN 1.667 nan 8.240 nan 0.000 0.509 43 S N -0.309 115.395 115.700 0.008 0.000 2.567 43 S HA 0.662 5.134 4.470 0.003 0.000 0.270 43 S C -1.780 172.831 174.600 0.019 0.000 1.152 43 S CA -0.816 57.386 58.200 0.004 0.000 0.835 43 S CB 1.808 65.007 63.200 -0.002 0.000 1.115 43 S HN 0.189 nan 8.310 nan 0.000 0.459 44 V N 1.236 121.161 119.914 0.019 0.000 2.709 44 V HA 0.695 4.817 4.120 0.003 0.000 0.308 44 V C -0.919 175.217 176.094 0.071 0.000 1.062 44 V CA -0.638 61.697 62.300 0.057 0.000 0.901 44 V CB 1.872 33.724 31.823 0.049 0.000 1.003 44 V HN 0.897 nan 8.190 nan 0.000 0.425 45 V N 3.357 123.349 119.914 0.131 0.000 2.448 45 V HA 0.867 4.989 4.120 0.003 0.000 0.295 45 V C 0.196 176.474 176.094 0.307 0.000 1.025 45 V CA -0.415 61.973 62.300 0.147 0.000 0.859 45 V CB 1.647 33.505 31.823 0.060 0.000 0.988 45 V HN 1.032 nan 8.190 nan 0.000 0.431 46 A N 5.242 128.198 122.820 0.226 0.000 2.342 46 A HA 1.012 5.334 4.320 0.003 0.000 0.323 46 A C -1.141 176.559 177.584 0.193 0.000 1.125 46 A CA -0.579 51.507 52.037 0.081 0.000 0.785 46 A CB 1.273 20.212 19.000 -0.101 0.000 1.221 46 A HN 1.339 nan 8.150 nan 0.000 0.463 47 W N 0.367 121.497 121.300 -0.284 0.000 3.059 47 W HA 0.646 5.307 4.660 0.003 0.000 0.329 47 W C -0.025 176.321 176.519 -0.289 0.000 1.246 47 W CA -0.372 56.837 57.345 -0.226 0.000 1.190 47 W CB 0.449 29.808 29.460 -0.168 0.000 1.423 47 W HN 2.130 nan 8.180 nan 0.000 0.571 48 G N 1.171 109.826 108.800 -0.241 0.000 2.788 48 G HA2 0.547 4.509 3.960 0.003 0.000 0.686 48 G HA3 0.547 4.509 3.960 0.003 0.000 0.686 48 G C 0.159 174.876 174.900 -0.306 0.000 1.147 48 G CA 0.276 45.132 45.100 -0.406 0.000 0.755 48 G HN 3.015 nan 8.290 nan 0.000 0.634 49 G N 0.946 109.612 108.800 -0.223 0.000 2.725 49 G HA2 0.029 3.991 3.960 0.003 0.000 0.220 49 G HA3 0.029 3.991 3.960 0.003 0.000 0.220 49 G C 0.500 175.358 174.900 -0.070 0.000 1.357 49 G CA 0.538 45.558 45.100 -0.134 0.000 0.866 49 G HN 1.647 nan 8.290 nan 0.000 0.548 50 N N 1.010 119.695 118.700 -0.025 0.000 2.280 50 N HA 0.028 4.770 4.740 0.003 0.000 0.192 50 N C 1.076 176.574 175.510 -0.019 0.000 1.109 50 N CA 0.599 53.632 53.050 -0.027 0.000 0.855 50 N CB 0.009 38.474 38.487 -0.037 0.000 0.974 50 N HN 0.875 nan 8.380 nan 0.000 0.482 51 N N 1.749 120.460 118.700 0.019 0.000 2.714 51 N HA -0.183 4.558 4.740 0.003 0.000 0.252 51 N C -0.127 175.402 175.510 0.032 0.000 1.014 51 N CA 0.362 53.451 53.050 0.065 0.000 0.735 51 N CB -0.824 37.687 38.487 0.040 0.000 0.924 51 N HN 0.162 nan 8.380 nan 0.000 0.540 52 D N -0.998 119.375 120.400 -0.045 0.000 2.224 52 D HA -0.064 4.578 4.640 0.003 0.000 0.205 52 D C 1.058 177.099 176.300 -0.431 0.000 0.965 52 D CA 0.960 54.720 54.000 -0.400 0.000 0.852 52 D CB -0.085 40.129 40.800 -0.976 0.000 0.947 52 D HN 0.601 nan 8.370 nan 0.000 0.494 53 W N -0.093 121.317 121.300 0.183 0.000 3.127 53 W HA 0.291 4.953 4.660 0.004 0.000 0.344 53 W C 1.050 177.691 176.519 0.205 0.000 1.151 53 W CA 0.305 57.783 57.345 0.222 0.000 1.765 53 W CB 0.504 30.180 29.460 0.361 0.000 1.085 53 W HN 0.023 nan 8.180 nan 0.000 0.596 54 G N 1.816 110.806 108.800 0.316 0.000 2.148 54 G HA2 -0.384 3.578 3.960 0.003 0.000 0.254 54 G HA3 -0.384 3.578 3.960 0.003 0.000 0.254 54 G C 0.739 175.892 174.900 0.422 0.000 0.981 54 G CA 0.827 46.103 45.100 0.294 0.000 0.670 54 G HN 0.317 nan 8.290 nan 0.000 0.528 55 E N 0.030 120.488 120.200 0.430 0.000 2.347 55 E HA 0.382 4.734 4.350 0.003 0.000 0.196 55 E C 2.143 179.081 176.600 0.563 0.000 1.008 55 E CA 1.310 57.982 56.400 0.453 0.000 0.852 55 E CB -0.337 29.529 29.700 0.277 0.000 0.783 55 E HN 1.084 nan 8.360 nan 0.000 0.505 56 A N 0.440 123.455 122.820 0.325 0.000 2.460 56 A HA 0.220 4.542 4.320 0.003 0.000 0.258 56 A C 0.252 177.906 177.584 0.118 0.000 1.300 56 A CA -0.295 51.838 52.037 0.159 0.000 0.913 56 A CB -0.020 18.955 19.000 -0.043 0.000 1.031 56 A HN 0.053 nan 8.150 nan 0.000 0.512 57 T N 1.189 115.825 114.554 0.135 0.000 2.947 57 T HA 0.374 4.726 4.350 0.003 0.000 0.337 57 T C -0.333 174.148 174.700 -0.366 0.000 1.139 57 T CA -0.207 61.870 62.100 -0.039 0.000 0.992 57 T CB 0.987 69.865 68.868 0.018 0.000 1.043 57 T HN -0.005 nan 8.240 nan 0.000 0.498 58 V N 7.737 127.387 119.914 -0.440 0.000 2.405 58 V HA 0.210 4.332 4.120 0.003 0.000 0.264 58 V C -1.456 174.315 176.094 -0.538 0.000 1.048 58 V CA -1.700 60.084 62.300 -0.859 0.000 0.966 58 V CB -0.016 31.488 31.823 -0.532 0.000 1.015 58 V HN 0.663 nan 8.190 nan 0.000 0.477 59 P HA 0.097 nan 4.420 nan 0.000 0.269 59 P C 0.812 178.010 177.300 -0.170 0.000 1.215 59 P CA 0.024 62.987 63.100 -0.228 0.000 0.780 59 P CB 1.078 32.713 31.700 -0.109 0.000 0.898 60 A N 2.101 124.867 122.820 -0.090 0.000 1.915 60 A HA -0.277 4.045 4.320 0.003 0.000 0.220 60 A C 2.176 179.732 177.584 -0.046 0.000 1.198 60 A CA 2.438 54.439 52.037 -0.060 0.000 0.647 60 A CB -1.469 17.512 19.000 -0.031 0.000 0.825 60 A HN 0.634 nan 8.150 nan 0.000 0.456 61 E N -0.176 120.008 120.200 -0.027 0.000 2.267 61 E HA -0.039 4.313 4.350 0.003 0.000 0.197 61 E C 1.491 178.089 176.600 -0.003 0.000 0.998 61 E CA 1.369 57.769 56.400 -0.000 0.000 0.830 61 E CB -0.307 29.411 29.700 0.030 0.000 0.751 61 E HN 0.540 nan 8.360 nan 0.000 0.491 62 A N -0.441 122.350 122.820 -0.047 0.000 2.390 62 A HA 0.130 4.452 4.320 0.003 0.000 0.232 62 A C 1.506 179.044 177.584 -0.077 0.000 1.233 62 A CA -0.233 51.775 52.037 -0.049 0.000 0.907 62 A CB 0.101 19.042 19.000 -0.098 0.000 0.967 62 A HN 0.051 nan 8.150 nan 0.000 0.512 63 Q N 0.522 120.276 119.800 -0.078 0.000 2.436 63 Q HA 0.007 4.349 4.340 0.003 0.000 0.209 63 Q C 0.347 176.333 176.000 -0.023 0.000 0.965 63 Q CA 1.089 56.856 55.803 -0.059 0.000 0.910 63 Q CB 0.013 28.716 28.738 -0.058 0.000 0.980 63 Q HN 0.744 nan 8.270 nan 0.000 0.491 64 S N -3.960 111.733 115.700 -0.012 0.000 2.550 64 S HA 0.599 5.071 4.470 0.003 0.000 0.270 64 S C 0.527 175.133 174.600 0.010 0.000 1.145 64 S CA -0.157 58.043 58.200 0.001 0.000 0.852 64 S CB 1.829 65.028 63.200 -0.001 0.000 1.119 64 S HN 0.224 nan 8.310 nan 0.000 0.465 65 G N 0.029 108.838 108.800 0.014 0.000 2.184 65 G HA2 -0.221 3.741 3.960 0.003 0.000 0.264 65 G HA3 -0.221 3.741 3.960 0.003 0.000 0.264 65 G C 0.237 175.152 174.900 0.025 0.000 0.975 65 G CA 0.373 45.484 45.100 0.018 0.000 0.642 65 G HN 2.142 nan 8.290 nan 0.000 0.536 66 V N -0.921 119.010 119.914 0.029 0.000 2.546 66 V HA 0.694 4.816 4.120 0.003 0.000 0.284 66 V C 0.927 177.041 176.094 0.035 0.000 1.050 66 V CA 0.137 62.461 62.300 0.039 0.000 0.981 66 V CB 1.801 33.656 31.823 0.054 0.000 0.990 66 V HN 0.330 nan 8.190 nan 0.000 0.474 67 D N 2.695 123.115 120.400 0.032 0.000 2.398 67 D HA 0.415 5.057 4.640 0.003 0.000 0.210 67 D C 0.369 176.681 176.300 0.021 0.000 1.094 67 D CA 0.682 54.697 54.000 0.026 0.000 0.839 67 D CB 1.237 42.050 40.800 0.022 0.000 0.963 67 D HN 1.011 nan 8.370 nan 0.000 0.506 68 A N 0.309 123.142 122.820 0.022 0.000 2.594 68 A HA 0.635 4.957 4.320 0.003 0.000 0.296 68 A C -1.641 175.940 177.584 -0.005 0.000 1.061 68 A CA -0.746 51.292 52.037 0.002 0.000 0.689 68 A CB 1.339 20.333 19.000 -0.010 0.000 1.280 68 A HN 0.135 nan 8.150 nan 0.000 0.406 69 I N 0.487 121.025 120.570 -0.053 0.000 2.686 69 I HA 0.685 4.857 4.170 0.003 0.000 0.295 69 I C 0.043 176.014 176.117 -0.243 0.000 1.114 69 I CA -0.736 60.489 61.300 -0.125 0.000 1.038 69 I CB 2.411 40.321 38.000 -0.149 0.000 1.238 69 I HN 0.888 nan 8.210 nan 0.000 0.420 70 A N 3.552 126.158 122.820 -0.357 0.000 2.353 70 A HA 0.774 5.096 4.320 0.003 0.000 0.299 70 A C -0.252 176.993 177.584 -0.565 0.000 1.089 70 A CA -0.553 51.245 52.037 -0.398 0.000 0.736 70 A CB 1.311 20.103 19.000 -0.347 0.000 1.195 70 A HN 0.833 nan 8.150 nan 0.000 0.447 71 G N 1.419 109.928 108.800 -0.486 0.000 2.320 71 G HA2 0.532 4.494 3.960 0.003 0.000 0.300 71 G HA3 0.532 4.494 3.960 0.003 0.000 0.300 71 G C 0.260 174.883 174.900 -0.462 0.000 1.126 71 G CA 0.285 45.129 45.100 -0.427 0.000 0.896 71 G HN 1.068 nan 8.290 nan 0.000 0.436 72 G N 0.668 109.102 108.800 -0.611 0.000 2.521 72 G HA2 0.379 4.341 3.960 0.003 0.000 0.323 72 G HA3 0.379 4.341 3.960 0.003 0.000 0.323 72 G C 0.350 174.997 174.900 -0.423 0.000 1.211 72 G CA -0.614 44.159 45.100 -0.544 0.000 0.979 72 G HN 0.544 nan 8.290 nan 0.000 0.490 73 Y N -0.648 119.296 120.300 -0.593 0.000 2.163 73 Y HA -0.040 4.511 4.550 0.003 0.000 0.288 73 Y C 1.955 177.248 175.900 -1.012 0.000 1.136 73 Y CA 1.849 59.376 58.100 -0.954 0.000 1.147 73 Y CB 0.059 37.605 38.460 -1.522 0.000 0.987 73 Y HN 0.380 nan 8.280 nan 0.000 0.509 74 F N -1.406 118.503 119.950 -0.067 0.000 2.678 74 F HA 0.194 4.723 4.527 0.003 0.000 0.305 74 F C 0.282 176.173 175.800 0.153 0.000 1.090 74 F CA -0.257 57.690 58.000 -0.089 0.000 1.272 74 F CB 0.104 38.921 39.000 -0.306 0.000 1.060 74 F HN 0.046 nan 8.300 nan 0.000 0.576 75 H N -1.178 117.870 119.070 -0.037 0.000 2.966 75 H HA 0.792 5.350 4.556 0.003 0.000 0.330 75 H C -0.969 174.123 175.328 -0.393 0.000 1.292 75 H CA -1.391 54.564 56.048 -0.155 0.000 1.127 75 H CB 1.403 31.079 29.762 -0.144 0.000 1.863 75 H HN -0.041 nan 8.280 nan 0.000 0.543 76 G N 0.334 108.545 108.800 -0.982 0.000 2.571 76 G HA2 0.560 4.522 3.960 0.003 0.000 0.304 76 G HA3 0.560 4.522 3.960 0.003 0.000 0.304 76 G C -1.466 172.420 174.900 -1.690 0.000 1.314 76 G CA -0.892 43.325 45.100 -1.472 0.000 0.975 76 G HN 0.518 nan 8.290 nan 0.000 0.485 77 L N 0.373 120.906 121.223 -1.150 0.000 2.354 77 L HA 0.884 5.226 4.340 0.003 0.000 0.264 77 L C 0.119 176.802 176.870 -0.312 0.000 1.008 77 L CA -1.076 53.392 54.840 -0.620 0.000 0.819 77 L CB 2.370 44.232 42.059 -0.328 0.000 1.339 77 L HN 0.734 nan 8.230 nan 0.000 0.420 78 A N 1.860 124.686 122.820 0.009 0.000 2.539 78 A HA 0.813 5.135 4.320 0.003 0.000 0.296 78 A C -1.919 175.726 177.584 0.102 0.000 1.073 78 A CA -0.450 51.676 52.037 0.149 0.000 0.700 78 A CB 2.024 21.248 19.000 0.375 0.000 1.296 78 A HN 0.470 nan 8.150 nan 0.000 0.405 79 L N 1.080 122.347 121.223 0.073 0.000 2.319 79 L HA 0.684 5.026 4.340 0.003 0.000 0.281 79 L C -0.325 176.579 176.870 0.057 0.000 1.005 79 L CA -0.148 54.728 54.840 0.059 0.000 0.828 79 L CB 1.153 43.235 42.059 0.039 0.000 1.227 79 L HN 0.684 nan 8.230 nan 0.000 0.415 80 K N 4.098 124.532 120.400 0.057 0.000 2.604 80 K HA 0.571 4.893 4.320 0.003 0.000 0.247 80 K C 0.458 177.080 176.600 0.036 0.000 0.956 80 K CA 0.012 56.327 56.287 0.047 0.000 0.896 80 K CB 1.022 33.554 32.500 0.054 0.000 1.131 80 K HN 0.837 nan 8.250 nan 0.000 0.440 81 G N 2.941 111.758 108.800 0.029 0.000 2.305 81 G HA2 -0.240 3.722 3.960 0.003 0.000 0.287 81 G HA3 -0.240 3.722 3.960 0.003 0.000 0.287 81 G C 0.744 175.658 174.900 0.023 0.000 1.036 81 G CA 0.582 45.696 45.100 0.024 0.000 0.887 81 G HN 1.453 nan 8.290 nan 0.000 0.505 82 G N -1.253 107.563 108.800 0.026 0.000 2.184 82 G HA2 -0.283 3.679 3.960 0.003 0.000 0.264 82 G HA3 -0.283 3.679 3.960 0.003 0.000 0.264 82 G C 0.338 175.254 174.900 0.026 0.000 0.975 82 G CA 1.478 46.593 45.100 0.026 0.000 0.642 82 G HN 1.417 nan 8.290 nan 0.000 0.536 83 K N 0.416 120.834 120.400 0.031 0.000 2.182 83 K HA 0.628 4.950 4.320 0.003 0.000 0.262 83 K C -0.014 176.616 176.600 0.049 0.000 0.957 83 K CA -0.767 55.538 56.287 0.030 0.000 0.842 83 K CB 1.679 34.194 32.500 0.026 0.000 1.099 83 K HN -0.003 nan 8.250 nan 0.000 0.438 84 V N 5.597 125.540 119.914 0.049 0.000 2.432 84 V HA 0.205 4.327 4.120 0.003 0.000 0.271 84 V C -0.241 175.912 176.094 0.099 0.000 1.046 84 V CA -0.670 61.682 62.300 0.088 0.000 0.945 84 V CB 0.769 32.668 31.823 0.127 0.000 0.992 84 V HN 0.621 nan 8.190 nan 0.000 0.471 85 L N 4.216 125.520 121.223 0.135 0.000 2.334 85 L HA 0.988 5.329 4.340 0.003 0.000 0.270 85 L C 0.545 177.533 176.870 0.198 0.000 1.018 85 L CA 0.138 55.090 54.840 0.186 0.000 0.811 85 L CB 1.760 43.962 42.059 0.239 0.000 1.271 85 L HN 0.765 nan 8.230 nan 0.000 0.443 86 G N -0.288 108.661 108.800 0.250 0.000 2.677 86 G HA2 0.662 4.624 3.960 0.003 0.000 0.291 86 G HA3 0.662 4.624 3.960 0.003 0.000 0.291 86 G C -2.409 172.694 174.900 0.339 0.000 1.435 86 G CA -0.484 44.679 45.100 0.105 0.000 0.826 86 G HN 0.664 nan 8.290 nan 0.000 0.491 87 W N -0.744 120.640 121.300 0.140 0.000 3.074 87 W HA 0.837 5.499 4.660 0.002 0.000 0.332 87 W C 0.415 177.050 176.519 0.193 0.000 1.253 87 W CA -0.725 56.705 57.345 0.143 0.000 1.180 87 W CB 0.840 30.368 29.460 0.115 0.000 1.445 87 W HN 2.068 nan 8.180 nan 0.000 0.573 88 G N 0.234 109.271 108.800 0.396 0.000 2.416 88 G HA2 0.411 4.373 3.960 0.003 0.000 0.203 88 G HA3 0.411 4.373 3.960 0.003 0.000 0.203 88 G C -0.630 174.441 174.900 0.284 0.000 1.227 88 G CA 0.030 45.337 45.100 0.345 0.000 1.041 88 G HN 1.829 nan 8.290 nan 0.000 0.546 89 A N -0.281 122.729 122.820 0.317 0.000 2.327 89 A HA 0.700 5.022 4.320 0.003 0.000 0.283 89 A C 0.534 178.204 177.584 0.144 0.000 1.127 89 A CA 0.699 52.887 52.037 0.253 0.000 0.810 89 A CB 0.941 20.147 19.000 0.343 0.000 1.066 89 A HN 1.461 nan 8.150 nan 0.000 0.492 90 N N 1.534 120.292 118.700 0.097 0.000 2.497 90 N HA 0.197 4.939 4.740 0.003 0.000 0.284 90 N C 0.589 176.117 175.510 0.029 0.000 1.459 90 N CA -0.092 52.989 53.050 0.050 0.000 0.899 90 N CB -0.233 38.296 38.487 0.070 0.000 1.316 90 N HN 0.606 nan 8.380 nan 0.000 0.500 91 L N -0.666 120.564 121.223 0.011 0.000 2.127 91 L HA -0.076 4.266 4.340 0.003 0.000 0.211 91 L C 0.500 177.353 176.870 -0.027 0.000 1.089 91 L CA 1.137 55.966 54.840 -0.017 0.000 0.757 91 L CB -0.158 41.865 42.059 -0.061 0.000 0.899 91 L HN 0.249 nan 8.230 nan 0.000 0.434 92 N N -0.697 117.993 118.700 -0.016 0.000 2.214 92 N HA 0.186 4.928 4.740 0.003 0.000 0.214 92 N C 0.887 176.411 175.510 0.024 0.000 1.132 92 N CA 0.610 53.652 53.050 -0.013 0.000 0.856 92 N CB 1.081 39.567 38.487 -0.001 0.000 1.020 92 N HN 0.258 nan 8.380 nan 0.000 0.509 93 G N 1.516 110.338 108.800 0.037 0.000 2.160 93 G HA2 -0.337 3.625 3.960 0.003 0.000 0.251 93 G HA3 -0.337 3.625 3.960 0.003 0.000 0.251 93 G C 1.005 175.998 174.900 0.155 0.000 1.008 93 G CA 0.574 45.729 45.100 0.091 0.000 0.724 93 G HN 0.503 nan 8.290 nan 0.000 0.514 94 Q N -0.391 119.416 119.800 0.012 0.000 2.488 94 Q HA 0.152 4.494 4.340 0.003 0.000 0.211 94 Q C 1.962 178.014 176.000 0.087 0.000 0.967 94 Q CA 1.089 56.810 55.803 -0.138 0.000 0.926 94 Q CB -0.033 28.338 28.738 -0.612 0.000 0.992 94 Q HN 0.639 nan 8.270 nan 0.000 0.506 95 L N 0.823 122.146 121.223 0.166 0.000 2.808 95 L HA 0.241 4.583 4.340 0.003 0.000 0.246 95 L C 0.062 177.055 176.870 0.205 0.000 1.153 95 L CA -0.141 54.838 54.840 0.231 0.000 0.956 95 L CB 0.785 42.926 42.059 0.137 0.000 1.270 95 L HN -0.094 nan 8.230 nan 0.000 0.528 96 T N 2.964 117.641 114.554 0.206 0.000 3.364 96 T HA 0.261 4.613 4.350 0.003 0.000 0.323 96 T C 0.604 175.235 174.700 -0.114 0.000 1.323 96 T CA -0.388 61.753 62.100 0.068 0.000 1.073 96 T CB -0.033 68.880 68.868 0.075 0.000 1.150 96 T HN -0.033 nan 8.240 nan 0.000 0.727 97 M N 3.798 123.280 119.600 -0.197 0.000 2.284 97 M HA 0.181 4.663 4.480 0.003 0.000 0.351 97 M C -2.193 173.789 176.300 -0.530 0.000 1.443 97 M CA -2.854 52.129 55.300 -0.529 0.000 1.031 97 M CB -0.958 31.476 32.600 -0.277 0.000 1.893 97 M HN 0.118 nan 8.290 nan 0.000 0.456 98 P HA 0.190 nan 4.420 nan 0.000 0.271 98 P C 0.380 177.499 177.300 -0.302 0.000 1.218 98 P CA -0.066 62.776 63.100 -0.429 0.000 0.780 98 P CB 0.597 32.043 31.700 -0.423 0.000 0.901 99 A N 3.166 125.879 122.820 -0.178 0.000 1.917 99 A HA -0.230 4.092 4.320 0.003 0.000 0.219 99 A C 2.078 179.593 177.584 -0.115 0.000 1.182 99 A CA 2.264 54.228 52.037 -0.122 0.000 0.633 99 A CB -1.709 17.244 19.000 -0.079 0.000 0.819 99 A HN 0.572 nan 8.150 nan 0.000 0.448 100 A N -0.468 122.283 122.820 -0.115 0.000 2.131 100 A HA -0.055 4.267 4.320 0.003 0.000 0.220 100 A C 2.154 179.684 177.584 -0.090 0.000 1.158 100 A CA 2.156 54.144 52.037 -0.082 0.000 0.665 100 A CB -1.152 17.813 19.000 -0.058 0.000 0.795 100 A HN 0.874 nan 8.150 nan 0.000 0.460 101 T N -3.455 111.003 114.554 -0.159 0.000 3.129 101 T HA 0.083 4.435 4.350 0.003 0.000 0.251 101 T C 1.394 176.046 174.700 -0.079 0.000 1.117 101 T CA 0.685 62.706 62.100 -0.132 0.000 1.034 101 T CB -0.131 68.584 68.868 -0.255 0.000 0.968 101 T HN 0.566 nan 8.240 nan 0.000 0.526 102 Q N 1.501 121.256 119.800 -0.075 0.000 2.364 102 Q HA 0.082 4.424 4.340 0.003 0.000 0.207 102 Q C 0.613 176.603 176.000 -0.017 0.000 0.970 102 Q CA 0.749 56.526 55.803 -0.042 0.000 0.888 102 Q CB 0.079 28.792 28.738 -0.042 0.000 0.951 102 Q HN 0.762 nan 8.270 nan 0.000 0.469 103 S N -3.814 111.877 115.700 -0.015 0.000 2.567 103 S HA 0.541 5.013 4.470 0.003 0.000 0.270 103 S C 0.310 174.912 174.600 0.004 0.000 1.152 103 S CA -0.377 57.822 58.200 -0.002 0.000 0.835 103 S CB 1.354 64.553 63.200 -0.002 0.000 1.115 103 S HN 0.318 nan 8.310 nan 0.000 0.459 104 G N -0.055 108.752 108.800 0.011 0.000 2.168 104 G HA2 -0.229 3.733 3.960 0.003 0.000 0.263 104 G HA3 -0.229 3.733 3.960 0.003 0.000 0.263 104 G C 0.135 175.049 174.900 0.023 0.000 0.977 104 G CA 0.123 45.232 45.100 0.015 0.000 0.659 104 G HN 1.456 nan 8.290 nan 0.000 0.533 105 V N 1.090 121.020 119.914 0.027 0.000 2.637 105 V HA 0.262 4.383 4.120 0.003 0.000 0.296 105 V C 1.091 177.209 176.094 0.039 0.000 1.046 105 V CA 0.664 62.989 62.300 0.041 0.000 1.066 105 V CB 1.446 33.302 31.823 0.055 0.000 0.968 105 V HN 0.306 nan 8.190 nan 0.000 0.483 106 D N 2.310 122.735 120.400 0.042 0.000 2.380 106 D HA 0.369 5.011 4.640 0.003 0.000 0.212 106 D C 0.448 176.766 176.300 0.030 0.000 1.021 106 D CA 0.877 54.897 54.000 0.034 0.000 0.884 106 D CB 1.235 42.055 40.800 0.033 0.000 1.001 106 D HN 0.646 nan 8.370 nan 0.000 0.506 107 A N 0.610 123.452 122.820 0.036 0.000 2.610 107 A HA 0.691 5.013 4.320 0.003 0.000 0.291 107 A C -1.336 176.263 177.584 0.024 0.000 1.086 107 A CA -0.788 51.261 52.037 0.020 0.000 0.677 107 A CB 1.312 20.319 19.000 0.013 0.000 1.278 107 A HN 0.101 nan 8.150 nan 0.000 0.414 108 I N -2.802 117.760 120.570 -0.014 0.000 3.095 108 I HA 0.984 5.156 4.170 0.003 0.000 0.310 108 I C -0.358 175.686 176.117 -0.122 0.000 1.196 108 I CA -1.126 60.149 61.300 -0.041 0.000 0.985 108 I CB 2.173 40.151 38.000 -0.037 0.000 1.250 108 I HN 1.337 nan 8.210 nan 0.000 0.446 109 A N 2.245 124.948 122.820 -0.195 0.000 2.612 109 A HA 0.981 5.303 4.320 0.003 0.000 0.293 109 A C -1.468 175.877 177.584 -0.398 0.000 1.075 109 A CA -0.271 51.603 52.037 -0.271 0.000 0.680 109 A CB 1.711 20.572 19.000 -0.232 0.000 1.279 109 A HN 1.609 nan 8.150 nan 0.000 0.411 110 A N -0.002 122.550 122.820 -0.447 0.000 2.486 110 A HA 0.909 5.231 4.320 0.003 0.000 0.300 110 A C 0.094 177.376 177.584 -0.503 0.000 1.048 110 A CA 0.066 51.786 52.037 -0.529 0.000 0.696 110 A CB 1.430 20.044 19.000 -0.644 0.000 1.278 110 A HN 2.222 nan 8.150 nan 0.000 0.405 111 G N -0.086 108.398 108.800 -0.528 0.000 3.107 111 G HA2 0.444 4.406 3.960 0.003 0.000 0.232 111 G HA3 0.444 4.406 3.960 0.003 0.000 0.232 111 G C 0.262 175.009 174.900 -0.255 0.000 1.339 111 G CA -0.281 44.606 45.100 -0.355 0.000 1.033 111 G HN 0.543 nan 8.290 nan 0.000 0.567 112 N N -1.297 117.183 118.700 -0.367 0.000 2.084 112 N HA -0.034 4.708 4.740 0.003 0.000 0.190 112 N C 1.252 176.555 175.510 -0.345 0.000 1.030 112 N CA 1.465 54.183 53.050 -0.552 0.000 0.849 112 N CB -0.171 37.751 38.487 -0.942 0.000 1.012 112 N HN 0.550 nan 8.380 nan 0.000 0.423 113 Y N -2.114 118.290 120.300 0.172 0.000 2.527 113 Y HA 0.267 4.819 4.550 0.002 0.000 0.247 113 Y C 0.145 176.081 175.900 0.060 0.000 1.138 113 Y CA -0.669 57.510 58.100 0.133 0.000 1.228 113 Y CB 0.191 38.733 38.460 0.136 0.000 1.252 113 Y HN 0.149 nan 8.280 nan 0.000 0.531 114 H N -2.474 116.578 119.070 -0.031 0.000 2.812 114 H HA 0.863 5.421 4.556 0.003 0.000 0.355 114 H C -0.891 174.248 175.328 -0.315 0.000 1.207 114 H CA -1.254 54.687 56.048 -0.179 0.000 1.217 114 H CB 1.955 31.649 29.762 -0.113 0.000 1.874 114 H HN -0.202 nan 8.280 nan 0.000 0.581 115 S N 0.371 115.617 115.700 -0.758 0.000 2.569 115 S HA 0.513 4.985 4.470 0.003 0.000 0.280 115 S C -1.169 172.765 174.600 -1.111 0.000 1.111 115 S CA -0.880 56.674 58.200 -1.076 0.000 0.887 115 S CB 1.394 63.667 63.200 -1.545 0.000 1.095 115 S HN 0.479 nan 8.310 nan 0.000 0.476 116 L N 1.424 122.208 121.223 -0.733 0.000 2.388 116 L HA 0.929 5.271 4.340 0.003 0.000 0.264 116 L C -0.535 176.306 176.870 -0.048 0.000 0.998 116 L CA -0.817 53.847 54.840 -0.294 0.000 0.817 116 L CB 2.034 43.985 42.059 -0.180 0.000 1.338 116 L HN 0.791 nan 8.230 nan 0.000 0.414 117 A N 2.225 125.171 122.820 0.209 0.000 2.475 117 A HA 0.817 5.139 4.320 0.003 0.000 0.301 117 A C -1.862 175.826 177.584 0.174 0.000 1.059 117 A CA -0.457 51.721 52.037 0.235 0.000 0.710 117 A CB 2.071 21.305 19.000 0.390 0.000 1.288 117 A HN 0.508 nan 8.150 nan 0.000 0.408 118 L N 1.181 122.475 121.223 0.118 0.000 2.319 118 L HA 0.675 5.017 4.340 0.003 0.000 0.281 118 L C -0.330 176.589 176.870 0.082 0.000 1.005 118 L CA -0.112 54.788 54.840 0.100 0.000 0.828 118 L CB 1.135 43.239 42.059 0.076 0.000 1.227 118 L HN 0.658 nan 8.230 nan 0.000 0.415 119 K N 4.340 124.787 120.400 0.078 0.000 2.535 119 K HA 0.330 4.652 4.320 0.003 0.000 0.253 119 K C -0.954 175.673 176.600 0.046 0.000 0.953 119 K CA -0.405 55.915 56.287 0.056 0.000 0.863 119 K CB 0.777 33.306 32.500 0.049 0.000 1.111 119 K HN 0.696 nan 8.250 nan 0.000 0.431 120 D N 3.798 124.221 120.400 0.038 0.000 2.735 120 D HA -0.202 4.440 4.640 0.003 0.000 0.235 120 D C 0.753 177.074 176.300 0.036 0.000 1.175 120 D CA 1.844 55.863 54.000 0.032 0.000 0.683 120 D CB -1.141 39.674 40.800 0.025 0.000 1.008 120 D HN 1.101 nan 8.370 nan 0.000 0.416 121 G N -0.131 108.695 108.800 0.044 0.000 2.212 121 G HA2 -0.376 3.586 3.960 0.003 0.000 0.266 121 G HA3 -0.376 3.586 3.960 0.003 0.000 0.266 121 G C 0.159 175.092 174.900 0.056 0.000 0.978 121 G CA 0.649 45.778 45.100 0.048 0.000 0.632 121 G HN 0.647 nan 8.290 nan 0.000 0.537 122 E N 0.292 120.526 120.200 0.057 0.000 2.191 122 E HA 0.528 4.880 4.350 0.003 0.000 0.278 122 E C -0.150 176.508 176.600 0.096 0.000 0.972 122 E CA -0.724 55.714 56.400 0.063 0.000 0.804 122 E CB 1.484 31.212 29.700 0.047 0.000 1.110 122 E HN 0.100 nan 8.360 nan 0.000 0.394 123 V N 6.268 126.254 119.914 0.120 0.000 2.406 123 V HA 0.298 4.420 4.120 0.003 0.000 0.272 123 V C 0.246 176.457 176.094 0.194 0.000 1.043 123 V CA -0.342 62.069 62.300 0.187 0.000 0.915 123 V CB 0.805 32.803 31.823 0.292 0.000 0.988 123 V HN 0.608 nan 8.190 nan 0.000 0.466 124 I N 4.147 124.861 120.570 0.238 0.000 2.412 124 I HA 0.780 4.952 4.170 0.003 0.000 0.296 124 I C 0.253 176.634 176.117 0.440 0.000 0.987 124 I CA -0.324 61.151 61.300 0.292 0.000 1.180 124 I CB 1.819 39.973 38.000 0.257 0.000 1.340 124 I HN 0.705 nan 8.210 nan 0.000 0.455 125 A N 6.044 129.134 122.820 0.451 0.000 2.454 125 A HA 0.919 5.241 4.320 0.003 0.000 0.302 125 A C -1.795 176.134 177.584 0.575 0.000 1.079 125 A CA -0.452 51.846 52.037 0.435 0.000 0.731 125 A CB 1.357 20.576 19.000 0.365 0.000 1.299 125 A HN 0.870 nan 8.150 nan 0.000 0.413 126 W N -0.114 121.262 121.300 0.128 0.000 3.059 126 W HA 0.680 5.341 4.660 0.003 0.000 0.329 126 W C 0.071 176.654 176.519 0.107 0.000 1.246 126 W CA -0.299 57.103 57.345 0.094 0.000 1.190 126 W CB 0.307 29.800 29.460 0.055 0.000 1.423 126 W HN 2.192 nan 8.180 nan 0.000 0.571 127 G N 0.262 109.197 108.800 0.226 0.000 2.378 127 G HA2 0.386 4.348 3.960 0.003 0.000 0.198 127 G HA3 0.386 4.348 3.960 0.003 0.000 0.198 127 G C 0.112 175.075 174.900 0.104 0.000 1.223 127 G CA -0.078 45.083 45.100 0.102 0.000 1.088 127 G HN 1.708 nan 8.290 nan 0.000 0.530 128 G N -0.389 108.474 108.800 0.105 0.000 2.380 128 G HA2 0.415 4.376 3.960 0.003 0.000 0.242 128 G HA3 0.415 4.376 3.960 0.003 0.000 0.242 128 G C 0.399 175.335 174.900 0.059 0.000 1.298 128 G CA 0.876 46.011 45.100 0.060 0.000 0.878 128 G HN 1.078 nan 8.290 nan 0.000 0.542 129 N N 0.239 118.949 118.700 0.017 0.000 2.305 129 N HA -0.019 4.723 4.740 0.003 0.000 0.248 129 N C 1.286 176.797 175.510 0.001 0.000 1.290 129 N CA -0.207 52.856 53.050 0.022 0.000 0.873 129 N CB 0.387 38.902 38.487 0.046 0.000 1.261 129 N HN 0.713 nan 8.380 nan 0.000 0.504 130 E N -0.147 120.036 120.200 -0.028 0.000 2.171 130 E HA -0.152 4.200 4.350 0.003 0.000 0.197 130 E C -0.228 176.357 176.600 -0.024 0.000 0.997 130 E CA 1.145 57.517 56.400 -0.046 0.000 0.810 130 E CB 0.187 29.830 29.700 -0.095 0.000 0.738 130 E HN 0.313 nan 8.360 nan 0.000 0.467 131 D N -1.431 118.969 120.400 0.000 0.000 2.501 131 D HA 0.134 4.776 4.640 0.003 0.000 0.226 131 D C 0.562 176.884 176.300 0.035 0.000 1.198 131 D CA 0.586 54.592 54.000 0.011 0.000 0.830 131 D CB 0.942 41.755 40.800 0.021 0.000 1.014 131 D HN 0.335 nan 8.370 nan 0.000 0.496 132 G N 2.743 111.569 108.800 0.043 0.000 2.153 132 G HA2 -0.348 3.614 3.960 0.003 0.000 0.252 132 G HA3 -0.348 3.614 3.960 0.003 0.000 0.252 132 G C 1.129 176.134 174.900 0.175 0.000 0.994 132 G CA 0.625 45.779 45.100 0.091 0.000 0.698 132 G HN 0.421 nan 8.290 nan 0.000 0.521 133 Q N 0.099 119.934 119.800 0.057 0.000 2.436 133 Q HA -0.044 4.298 4.340 0.003 0.000 0.209 133 Q C 1.703 177.815 176.000 0.187 0.000 0.965 133 Q CA 1.919 57.694 55.803 -0.048 0.000 0.910 133 Q CB -0.582 27.830 28.738 -0.543 0.000 0.980 133 Q HN 1.011 nan 8.270 nan 0.000 0.491 134 T N -3.299 111.394 114.554 0.231 0.000 3.044 134 T HA 0.167 4.519 4.350 0.003 0.000 0.260 134 T C 0.311 175.161 174.700 0.250 0.000 1.019 134 T CA -0.308 61.973 62.100 0.301 0.000 0.921 134 T CB 0.220 69.215 68.868 0.211 0.000 1.053 134 T HN 0.024 nan 8.240 nan 0.000 0.533 135 T N 3.352 118.017 114.554 0.185 0.000 2.875 135 T HA 0.440 4.792 4.350 0.003 0.000 0.307 135 T C 0.059 174.567 174.700 -0.319 0.000 1.013 135 T CA -0.369 61.722 62.100 -0.014 0.000 0.970 135 T CB 0.537 69.392 68.868 -0.021 0.000 0.986 135 T HN 0.168 nan 8.240 nan 0.000 0.536 136 V N 8.050 127.771 119.914 -0.321 0.000 2.470 136 V HA 0.197 4.319 4.120 0.003 0.000 0.276 136 V C -1.297 174.416 176.094 -0.635 0.000 1.040 136 V CA -1.591 60.287 62.300 -0.703 0.000 1.008 136 V CB 0.043 31.691 31.823 -0.291 0.000 0.990 136 V HN 0.680 nan 8.190 nan 0.000 0.477 137 P HA 0.217 nan 4.420 nan 0.000 0.274 137 P C 0.667 177.787 177.300 -0.299 0.000 1.237 137 P CA -0.208 62.619 63.100 -0.454 0.000 0.793 137 P CB 1.270 32.724 31.700 -0.411 0.000 0.977 138 A N 2.823 125.536 122.820 -0.178 0.000 1.903 138 A HA -0.263 4.059 4.320 0.003 0.000 0.219 138 A C 1.959 179.490 177.584 -0.090 0.000 1.191 138 A CA 2.335 54.305 52.037 -0.112 0.000 0.638 138 A CB -1.510 17.445 19.000 -0.075 0.000 0.823 138 A HN 0.760 nan 8.150 nan 0.000 0.451 139 E N -0.339 119.814 120.200 -0.079 0.000 2.333 139 E HA 0.054 4.405 4.350 0.003 0.000 0.198 139 E C 1.403 177.988 176.600 -0.025 0.000 1.007 139 E CA 0.889 57.266 56.400 -0.037 0.000 0.845 139 E CB -0.303 29.390 29.700 -0.012 0.000 0.766 139 E HN 0.530 nan 8.360 nan 0.000 0.507 140 A N 1.035 123.810 122.820 -0.076 0.000 2.379 140 A HA 0.167 4.489 4.320 0.003 0.000 0.236 140 A C 1.431 179.006 177.584 -0.015 0.000 1.272 140 A CA -0.415 51.608 52.037 -0.023 0.000 0.886 140 A CB 0.082 19.034 19.000 -0.079 0.000 0.962 140 A HN -0.026 nan 8.150 nan 0.000 0.504 141 R N 0.543 121.023 120.500 -0.035 0.000 2.317 141 R HA 0.108 4.450 4.340 0.003 0.000 0.208 141 R C -0.009 176.297 176.300 0.009 0.000 0.914 141 R CA 0.953 57.044 56.100 -0.015 0.000 1.060 141 R CB -0.427 29.852 30.300 -0.034 0.000 1.015 141 R HN 0.640 nan 8.270 nan 0.000 0.498 142 S N -3.771 111.939 115.700 0.017 0.000 2.565 142 S HA 0.465 4.937 4.470 0.003 0.000 0.274 142 S C 0.509 175.128 174.600 0.032 0.000 1.144 142 S CA -0.112 58.102 58.200 0.024 0.000 0.849 142 S CB 1.615 64.823 63.200 0.014 0.000 1.103 142 S HN 0.164 nan 8.310 nan 0.000 0.455 143 G N -0.034 108.787 108.800 0.034 0.000 2.184 143 G HA2 -0.240 3.722 3.960 0.003 0.000 0.264 143 G HA3 -0.240 3.722 3.960 0.003 0.000 0.264 143 G C 0.158 175.087 174.900 0.048 0.000 0.975 143 G CA 0.110 45.232 45.100 0.036 0.000 0.642 143 G HN 1.534 nan 8.290 nan 0.000 0.536 144 V N 2.490 122.440 119.914 0.060 0.000 2.637 144 V HA 0.343 4.465 4.120 0.003 0.000 0.296 144 V C 1.267 177.401 176.094 0.066 0.000 1.046 144 V CA 0.809 63.155 62.300 0.077 0.000 1.066 144 V CB 1.494 33.380 31.823 0.105 0.000 0.968 144 V HN 0.541 nan 8.190 nan 0.000 0.483 145 D N 2.535 122.973 120.400 0.063 0.000 2.433 145 D HA 0.382 5.023 4.640 0.003 0.000 0.211 145 D C 0.152 176.480 176.300 0.047 0.000 1.114 145 D CA 0.397 54.426 54.000 0.050 0.000 0.837 145 D CB 1.236 42.061 40.800 0.042 0.000 0.984 145 D HN 0.584 nan 8.370 nan 0.000 0.505 146 A N 0.755 123.610 122.820 0.058 0.000 2.594 146 A HA 0.586 4.908 4.320 0.003 0.000 0.296 146 A C -1.257 176.362 177.584 0.059 0.000 1.056 146 A CA -0.990 51.074 52.037 0.045 0.000 0.693 146 A CB 1.108 20.127 19.000 0.031 0.000 1.278 146 A HN 0.291 nan 8.150 nan 0.000 0.408 147 I N -1.935 118.654 120.570 0.033 0.000 3.074 147 I HA 1.019 5.191 4.170 0.003 0.000 0.310 147 I C -0.265 175.836 176.117 -0.026 0.000 1.153 147 I CA -1.185 60.131 61.300 0.028 0.000 0.993 147 I CB 2.285 40.302 38.000 0.030 0.000 1.237 147 I HN 1.472 nan 8.210 nan 0.000 0.443 148 A N 2.059 124.859 122.820 -0.032 0.000 2.594 148 A HA 0.903 5.225 4.320 0.003 0.000 0.296 148 A C -1.351 176.206 177.584 -0.046 0.000 1.061 148 A CA -0.297 51.687 52.037 -0.089 0.000 0.689 148 A CB 1.491 20.404 19.000 -0.145 0.000 1.280 148 A HN 1.404 nan 8.150 nan 0.000 0.406 149 A N 0.465 123.203 122.820 -0.137 0.000 2.355 149 A HA 0.914 5.236 4.320 0.003 0.000 0.324 149 A C 0.344 177.858 177.584 -0.117 0.000 1.117 149 A CA -0.006 51.951 52.037 -0.134 0.000 0.785 149 A CB 1.343 20.129 19.000 -0.357 0.000 1.254 149 A HN 2.130 nan 8.150 nan 0.000 0.453 150 G N -0.941 107.856 108.800 -0.006 0.000 2.601 150 G HA2 0.558 4.520 3.960 0.003 0.000 0.317 150 G HA3 0.558 4.520 3.960 0.003 0.000 0.317 150 G C 0.973 175.693 174.900 -0.300 0.000 1.246 150 G CA 0.134 45.157 45.100 -0.127 0.000 1.012 150 G HN 1.379 nan 8.290 nan 0.000 0.494 151 A N -0.570 121.878 122.820 -0.621 0.000 1.917 151 A HA -0.050 4.272 4.320 0.003 0.000 0.219 151 A C 1.078 177.974 177.584 -1.146 0.000 1.182 151 A CA 1.463 52.812 52.037 -1.147 0.000 0.633 151 A CB -0.367 17.404 19.000 -2.050 0.000 0.819 151 A HN 0.681 nan 8.150 nan 0.000 0.448 152 W N -1.959 119.282 121.300 -0.100 0.000 1.641 152 W HA 0.675 5.337 4.660 0.002 0.000 0.294 152 W C -0.103 176.286 176.519 -0.216 0.000 0.886 152 W CA -0.177 57.086 57.345 -0.137 0.000 2.194 152 W CB -0.780 28.645 29.460 -0.057 0.000 1.139 152 W HN 0.474 nan 8.180 nan 0.000 0.502 153 A N 0.534 123.284 122.820 -0.117 0.000 2.569 153 A HA 0.860 5.182 4.320 0.003 0.000 0.290 153 A C -0.674 176.670 177.584 -0.399 0.000 1.136 153 A CA -0.457 51.407 52.037 -0.289 0.000 0.710 153 A CB 1.514 20.371 19.000 -0.239 0.000 1.303 153 A HN -0.101 nan 8.150 nan 0.000 0.413 154 S N -0.579 114.561 115.700 -0.934 0.000 2.536 154 S HA 0.763 5.235 4.470 0.003 0.000 0.287 154 S C -1.763 171.944 174.600 -1.489 0.000 1.101 154 S CA -0.251 57.309 58.200 -1.067 0.000 0.950 154 S CB 1.018 63.401 63.200 -1.361 0.000 1.056 154 S HN 0.490 nan 8.310 nan 0.000 0.481 155 Y N 0.430 120.368 120.300 -0.603 0.000 2.442 155 Y HA 0.741 5.292 4.550 0.003 0.000 0.344 155 Y C 0.014 175.837 175.900 -0.127 0.000 0.976 155 Y CA -0.936 56.979 58.100 -0.308 0.000 1.040 155 Y CB 1.819 40.203 38.460 -0.127 0.000 1.228 155 Y HN 0.829 nan 8.280 nan 0.000 0.451 156 A N 2.719 125.674 122.820 0.225 0.000 2.386 156 A HA 0.791 5.112 4.320 0.003 0.000 0.311 156 A C -2.069 175.644 177.584 0.216 0.000 1.068 156 A CA -0.697 51.493 52.037 0.255 0.000 0.743 156 A CB 1.432 20.668 19.000 0.392 0.000 1.258 156 A HN 0.666 nan 8.150 nan 0.000 0.429 157 L N 2.199 123.515 121.223 0.155 0.000 2.305 157 L HA 0.736 5.078 4.340 0.003 0.000 0.284 157 L C -0.224 176.708 176.870 0.104 0.000 1.013 157 L CA -0.132 54.783 54.840 0.125 0.000 0.819 157 L CB 1.102 43.217 42.059 0.093 0.000 1.227 157 L HN 0.716 nan 8.230 nan 0.000 0.417 158 K N 3.216 123.673 120.400 0.096 0.000 2.565 158 K HA 0.447 4.769 4.320 0.003 0.000 0.249 158 K C -1.149 175.487 176.600 0.060 0.000 0.958 158 K CA -0.485 55.846 56.287 0.075 0.000 0.806 158 K CB 1.323 33.869 32.500 0.077 0.000 1.194 158 K HN 0.502 nan 8.250 nan 0.000 0.434 159 D N 3.259 123.688 120.400 0.048 0.000 2.689 159 D HA -0.185 4.457 4.640 0.003 0.000 0.237 159 D C 0.903 177.227 176.300 0.040 0.000 1.148 159 D CA 2.158 56.181 54.000 0.039 0.000 0.656 159 D CB -1.268 39.552 40.800 0.033 0.000 1.050 159 D HN 1.191 nan 8.370 nan 0.000 0.426 160 G N -0.372 108.456 108.800 0.046 0.000 2.189 160 G HA2 -0.396 3.566 3.960 0.003 0.000 0.267 160 G HA3 -0.396 3.566 3.960 0.003 0.000 0.267 160 G C 0.349 175.281 174.900 0.054 0.000 0.975 160 G CA 0.902 46.030 45.100 0.047 0.000 0.644 160 G HN 0.664 nan 8.290 nan 0.000 0.537 161 K N 0.471 120.908 120.400 0.061 0.000 2.206 161 K HA 0.605 4.927 4.320 0.003 0.000 0.264 161 K C -0.041 176.620 176.600 0.102 0.000 0.967 161 K CA -0.746 55.581 56.287 0.066 0.000 0.844 161 K CB 1.569 34.102 32.500 0.054 0.000 1.099 161 K HN -0.009 nan 8.250 nan 0.000 0.441 162 V N 6.259 126.243 119.914 0.118 0.000 2.432 162 V HA 0.321 4.442 4.120 0.003 0.000 0.275 162 V C 0.099 176.311 176.094 0.197 0.000 1.043 162 V CA -0.492 61.922 62.300 0.190 0.000 0.925 162 V CB 0.955 32.937 31.823 0.265 0.000 0.985 162 V HN 0.669 nan 8.190 nan 0.000 0.466 163 I N 4.244 124.968 120.570 0.257 0.000 2.433 163 I HA 0.780 4.952 4.170 0.003 0.000 0.292 163 I C 0.134 176.464 176.117 0.354 0.000 1.001 163 I CA -0.378 61.093 61.300 0.286 0.000 1.119 163 I CB 1.843 40.025 38.000 0.304 0.000 1.289 163 I HN 0.687 nan 8.210 nan 0.000 0.438 164 A N 6.016 129.016 122.820 0.300 0.000 2.454 164 A HA 0.929 5.251 4.320 0.003 0.000 0.302 164 A C -1.811 175.906 177.584 0.221 0.000 1.079 164 A CA -0.468 51.603 52.037 0.057 0.000 0.731 164 A CB 1.358 20.382 19.000 0.040 0.000 1.299 164 A HN 0.852 nan 8.150 nan 0.000 0.413 165 W N -0.024 121.143 121.300 -0.223 0.000 3.066 165 W HA 0.727 5.389 4.660 0.003 0.000 0.330 165 W C 0.112 176.543 176.519 -0.147 0.000 1.253 165 W CA -0.363 56.906 57.345 -0.127 0.000 1.187 165 W CB 0.402 29.817 29.460 -0.075 0.000 1.434 165 W HN 2.147 nan 8.180 nan 0.000 0.572 166 G N 0.939 109.814 108.800 0.125 0.000 2.384 166 G HA2 -0.004 3.958 3.960 0.003 0.000 0.200 166 G HA3 -0.004 3.958 3.960 0.003 0.000 0.200 166 G C -1.139 173.786 174.900 0.042 0.000 1.205 166 G CA -0.266 44.847 45.100 0.021 0.000 1.116 166 G HN 1.004 nan 8.290 nan 0.000 0.547 167 D N -0.036 120.401 120.400 0.062 0.000 2.443 167 D HA 0.460 5.102 4.640 0.003 0.000 0.239 167 D C 0.355 176.724 176.300 0.116 0.000 1.136 167 D CA 0.749 54.808 54.000 0.098 0.000 0.879 167 D CB 1.015 41.915 40.800 0.166 0.000 1.195 167 D HN 0.514 nan 8.370 nan 0.000 0.443 168 D N 0.593 121.055 120.400 0.103 0.000 2.636 168 D HA 0.024 4.666 4.640 0.003 0.000 0.270 168 D C 0.906 177.271 176.300 0.109 0.000 1.430 168 D CA 0.140 54.214 54.000 0.124 0.000 0.796 168 D CB 0.018 40.881 40.800 0.106 0.000 1.117 168 D HN 0.259 nan 8.370 nan 0.000 0.480 169 S N -1.021 114.733 115.700 0.090 0.000 2.507 169 S HA -0.064 4.408 4.470 0.003 0.000 0.235 169 S C 0.970 175.616 174.600 0.077 0.000 0.988 169 S CA 0.632 58.868 58.200 0.059 0.000 0.944 169 S CB 0.162 63.370 63.200 0.014 0.000 0.762 169 S HN 0.152 nan 8.310 nan 0.000 0.526 170 D N 0.244 120.724 120.400 0.133 0.000 2.513 170 D HA 0.275 4.917 4.640 0.003 0.000 0.222 170 D C 1.162 177.566 176.300 0.174 0.000 1.210 170 D CA 0.464 54.545 54.000 0.136 0.000 0.825 170 D CB 0.689 41.596 40.800 0.177 0.000 1.037 170 D HN 0.521 nan 8.370 nan 0.000 0.506 171 G N 2.761 111.668 108.800 0.178 0.000 2.162 171 G HA2 -0.357 3.605 3.960 0.003 0.000 0.260 171 G HA3 -0.357 3.605 3.960 0.003 0.000 0.260 171 G C 1.194 176.303 174.900 0.348 0.000 0.976 171 G CA 0.769 45.998 45.100 0.216 0.000 0.655 171 G HN 0.412 nan 8.290 nan 0.000 0.533 172 Q N 0.326 120.325 119.800 0.331 0.000 2.364 172 Q HA -0.072 4.270 4.340 0.003 0.000 0.207 172 Q C 1.613 177.949 176.000 0.559 0.000 0.970 172 Q CA 2.041 58.080 55.803 0.393 0.000 0.888 172 Q CB -0.697 28.203 28.738 0.271 0.000 0.951 172 Q HN 1.007 nan 8.270 nan 0.000 0.469 173 T N -2.532 112.249 114.554 0.378 0.000 3.215 173 T HA 0.244 4.596 4.350 0.003 0.000 0.271 173 T C 0.010 174.843 174.700 0.222 0.000 1.012 173 T CA -0.441 61.839 62.100 0.299 0.000 0.899 173 T CB 0.351 69.273 68.868 0.091 0.000 1.089 173 T HN -0.007 nan 8.240 nan 0.000 0.552 174 T N 2.949 117.622 114.554 0.199 0.000 2.929 174 T HA 0.437 4.789 4.350 0.003 0.000 0.331 174 T C 0.132 174.712 174.700 -0.201 0.000 1.120 174 T CA -0.372 61.747 62.100 0.032 0.000 0.973 174 T CB 0.692 69.581 68.868 0.036 0.000 1.036 174 T HN 0.188 nan 8.240 nan 0.000 0.502 175 V N 7.082 126.851 119.914 -0.242 0.000 2.521 175 V HA 0.156 4.278 4.120 0.003 0.000 0.286 175 V C -1.771 173.999 176.094 -0.540 0.000 1.034 175 V CA -1.598 60.354 62.300 -0.580 0.000 1.045 175 V CB 0.012 31.678 31.823 -0.261 0.000 0.974 175 V HN 0.633 nan 8.190 nan 0.000 0.480 176 P HA 0.153 nan 4.420 nan 0.000 0.269 176 P C 0.700 177.844 177.300 -0.261 0.000 1.215 176 P CA 0.012 62.872 63.100 -0.400 0.000 0.780 176 P CB 0.710 32.190 31.700 -0.366 0.000 0.898 177 A N 2.555 125.286 122.820 -0.149 0.000 1.908 177 A HA -0.253 4.069 4.320 0.003 0.000 0.218 177 A C 1.780 179.316 177.584 -0.080 0.000 1.181 177 A CA 1.898 53.879 52.037 -0.094 0.000 0.627 177 A CB -1.193 17.771 19.000 -0.059 0.000 0.818 177 A HN 0.622 nan 8.150 nan 0.000 0.445 178 E N 0.372 120.528 120.200 -0.074 0.000 2.160 178 E HA -0.035 4.316 4.350 0.003 0.000 0.195 178 E C 1.782 178.363 176.600 -0.033 0.000 0.991 178 E CA 1.276 57.653 56.400 -0.038 0.000 0.810 178 E CB -0.458 29.233 29.700 -0.015 0.000 0.742 178 E HN 0.592 nan 8.360 nan 0.000 0.466 179 A N 0.538 123.307 122.820 -0.086 0.000 2.278 179 A HA -0.004 4.318 4.320 0.003 0.000 0.212 179 A C 1.303 178.869 177.584 -0.029 0.000 1.213 179 A CA 0.107 52.117 52.037 -0.046 0.000 0.840 179 A CB -0.091 18.824 19.000 -0.142 0.000 0.866 179 A HN 0.130 nan 8.150 nan 0.000 0.489 180 Q N 0.380 120.155 119.800 -0.042 0.000 2.246 180 Q HA 0.138 4.480 4.340 0.003 0.000 0.202 180 Q C -0.305 175.700 176.000 0.008 0.000 0.883 180 Q CA 0.409 56.203 55.803 -0.015 0.000 0.952 180 Q CB 0.153 28.872 28.738 -0.032 0.000 1.078 180 Q HN 0.667 nan 8.270 nan 0.000 0.493 181 S N -3.252 112.456 115.700 0.014 0.000 2.558 181 S HA 0.517 4.989 4.470 0.003 0.000 0.277 181 S C 0.375 174.991 174.600 0.026 0.000 1.143 181 S CA -0.217 57.995 58.200 0.020 0.000 0.865 181 S CB 1.282 64.489 63.200 0.011 0.000 1.102 181 S HN 0.302 nan 8.310 nan 0.000 0.454 182 G N 0.400 109.217 108.800 0.028 0.000 2.175 182 G HA2 -0.231 3.731 3.960 0.003 0.000 0.265 182 G HA3 -0.231 3.731 3.960 0.003 0.000 0.265 182 G C 0.153 175.076 174.900 0.038 0.000 0.979 182 G CA 0.234 45.352 45.100 0.030 0.000 0.663 182 G HN 1.444 nan 8.290 nan 0.000 0.533 183 V N 1.036 120.979 119.914 0.049 0.000 2.614 183 V HA 0.490 4.612 4.120 0.003 0.000 0.291 183 V C 1.617 177.742 176.094 0.052 0.000 1.049 183 V CA 1.069 63.406 62.300 0.061 0.000 1.038 183 V CB 1.452 33.326 31.823 0.085 0.000 0.980 183 V HN 0.684 nan 8.190 nan 0.000 0.481 184 T N 0.301 114.883 114.554 0.046 0.000 2.975 184 T HA 0.626 4.978 4.350 0.003 0.000 0.257 184 T C 0.204 174.922 174.700 0.031 0.000 1.003 184 T CA 0.448 62.570 62.100 0.037 0.000 0.932 184 T CB 0.551 69.437 68.868 0.030 0.000 1.087 184 T HN 1.001 nan 8.240 nan 0.000 0.512 185 A N 1.467 124.305 122.820 0.031 0.000 2.594 185 A HA 0.803 5.125 4.320 0.003 0.000 0.295 185 A C -1.515 176.070 177.584 0.001 0.000 1.071 185 A CA -1.111 50.933 52.037 0.011 0.000 0.685 185 A CB 1.410 20.411 19.000 0.002 0.000 1.285 185 A HN 0.848 nan 8.150 nan 0.000 0.405 186 L N -0.852 120.349 121.223 -0.038 0.000 2.540 186 L HA 1.038 5.380 4.340 0.003 0.000 0.256 186 L C -1.618 175.142 176.870 -0.183 0.000 1.001 186 L CA -0.651 54.133 54.840 -0.094 0.000 0.843 186 L CB 2.338 44.373 42.059 -0.040 0.000 1.436 186 L HN 0.730 nan 8.230 nan 0.000 0.410 187 D N 0.165 120.373 120.400 -0.321 0.000 2.654 187 D HA 0.681 5.323 4.640 0.003 0.000 0.231 187 D C -0.998 174.950 176.300 -0.585 0.000 1.239 187 D CA 0.115 53.889 54.000 -0.377 0.000 0.790 187 D CB 2.625 43.237 40.800 -0.314 0.000 1.480 187 D HN 1.053 nan 8.370 nan 0.000 0.442 188 G N 0.204 108.680 108.800 -0.541 0.000 2.416 188 G HA2 0.641 4.603 3.960 0.003 0.000 0.329 188 G HA3 0.641 4.603 3.960 0.003 0.000 0.329 188 G C -0.028 174.587 174.900 -0.475 0.000 1.173 188 G CA -0.285 44.451 45.100 -0.605 0.000 0.929 188 G HN 0.508 nan 8.290 nan 0.000 0.475 189 G N -0.674 107.843 108.800 -0.472 0.000 2.971 189 G HA2 0.430 4.392 3.960 0.003 0.000 0.235 189 G HA3 0.430 4.392 3.960 0.003 0.000 0.235 189 G C 0.874 175.482 174.900 -0.487 0.000 1.351 189 G CA -0.010 44.800 45.100 -0.483 0.000 1.039 189 G HN 0.540 nan 8.290 nan 0.000 0.563 190 V N -0.861 118.691 119.914 -0.604 0.000 2.323 190 V HA -0.028 4.093 4.120 0.003 0.000 0.244 190 V C 1.439 177.165 176.094 -0.614 0.000 1.041 190 V CA 1.428 63.237 62.300 -0.819 0.000 1.025 190 V CB -0.706 30.444 31.823 -1.123 0.000 0.656 190 V HN 0.612 nan 8.190 nan 0.000 0.451 191 Y N -0.135 120.081 120.300 -0.140 0.000 2.641 191 Y HA 0.365 4.917 4.550 0.003 0.000 0.248 191 Y C 0.816 176.701 175.900 -0.024 0.000 1.170 191 Y CA 0.028 58.142 58.100 0.024 0.000 1.201 191 Y CB 0.682 39.190 38.460 0.080 0.000 1.232 191 Y HN 0.359 nan 8.280 nan 0.000 0.537 192 T N -1.849 112.676 114.554 -0.049 0.000 2.778 192 T HA 0.922 5.274 4.350 0.003 0.000 0.293 192 T C -0.919 173.512 174.700 -0.449 0.000 1.144 192 T CA -0.798 61.185 62.100 -0.195 0.000 1.010 192 T CB 2.086 70.834 68.868 -0.201 0.000 1.325 192 T HN 0.061 nan 8.240 nan 0.000 0.515 193 A N 0.288 122.624 122.820 -0.807 0.000 2.589 193 A HA 0.779 5.101 4.320 0.003 0.000 0.296 193 A C -1.915 174.899 177.584 -1.284 0.000 1.062 193 A CA -0.876 50.452 52.037 -1.182 0.000 0.686 193 A CB 1.215 19.303 19.000 -1.520 0.000 1.282 193 A HN 0.884 nan 8.150 nan 0.000 0.404 194 L N 0.404 121.086 121.223 -0.902 0.000 2.371 194 L HA 0.958 5.299 4.340 0.003 0.000 0.262 194 L C 0.166 176.855 176.870 -0.302 0.000 1.006 194 L CA -0.367 54.159 54.840 -0.523 0.000 0.818 194 L CB 2.344 44.238 42.059 -0.274 0.000 1.354 194 L HN 1.184 nan 8.230 nan 0.000 0.415 195 A N 0.978 123.781 122.820 -0.027 0.000 2.587 195 A HA 0.893 5.214 4.320 0.003 0.000 0.293 195 A C -1.645 175.996 177.584 0.096 0.000 1.087 195 A CA -0.598 51.490 52.037 0.085 0.000 0.692 195 A CB 1.948 21.107 19.000 0.265 0.000 1.291 195 A HN 0.325 nan 8.150 nan 0.000 0.407 196 V N 1.572 121.530 119.914 0.072 0.000 2.417 196 V HA 0.594 4.716 4.120 0.003 0.000 0.291 196 V C -0.073 176.059 176.094 0.064 0.000 1.024 196 V CA -0.476 61.862 62.300 0.064 0.000 0.861 196 V CB 1.485 33.335 31.823 0.044 0.000 0.985 196 V HN 0.849 nan 8.190 nan 0.000 0.436 197 K N 3.935 124.371 120.400 0.060 0.000 2.507 197 K HA 0.409 4.731 4.320 0.003 0.000 0.252 197 K C 0.178 176.799 176.600 0.036 0.000 0.943 197 K CA -0.521 55.795 56.287 0.049 0.000 0.808 197 K CB 0.754 33.286 32.500 0.053 0.000 1.142 197 K HN 0.795 nan 8.250 nan 0.000 0.426 198 N N 3.164 121.882 118.700 0.029 0.000 2.716 198 N HA -0.263 4.478 4.740 0.003 0.000 0.250 198 N C 0.435 175.957 175.510 0.021 0.000 1.033 198 N CA 0.497 53.560 53.050 0.022 0.000 0.727 198 N CB -0.857 37.641 38.487 0.018 0.000 0.950 198 N HN 1.083 nan 8.380 nan 0.000 0.541 199 G N -1.809 107.006 108.800 0.025 0.000 2.189 199 G HA2 -0.254 3.708 3.960 0.003 0.000 0.267 199 G HA3 -0.254 3.708 3.960 0.003 0.000 0.267 199 G C 0.320 175.233 174.900 0.022 0.000 0.975 199 G CA 0.259 45.373 45.100 0.024 0.000 0.644 199 G HN 0.827 nan 8.290 nan 0.000 0.537 200 G N -0.904 107.911 108.800 0.025 0.000 2.415 200 G HA2 0.681 4.643 3.960 0.003 0.000 0.327 200 G HA3 0.681 4.643 3.960 0.003 0.000 0.327 200 G C -0.200 174.724 174.900 0.039 0.000 1.182 200 G CA -0.105 45.006 45.100 0.019 0.000 0.924 200 G HN 0.828 nan 8.290 nan 0.000 0.470 201 V N 2.574 122.509 119.914 0.035 0.000 2.583 201 V HA 0.329 4.451 4.120 0.003 0.000 0.287 201 V C 0.259 176.412 176.094 0.098 0.000 1.051 201 V CA -0.090 62.257 62.300 0.078 0.000 1.010 201 V CB 1.063 32.950 31.823 0.108 0.000 0.988 201 V HN 0.517 nan 8.190 nan 0.000 0.478 202 I N 3.796 124.464 120.570 0.163 0.000 2.436 202 I HA 0.750 4.922 4.170 0.003 0.000 0.289 202 I C 0.033 176.345 176.117 0.325 0.000 1.010 202 I CA -0.437 61.011 61.300 0.247 0.000 1.098 202 I CB 1.812 39.991 38.000 0.299 0.000 1.266 202 I HN 0.699 nan 8.210 nan 0.000 0.434 203 A N 6.396 129.420 122.820 0.341 0.000 2.414 203 A HA 0.877 5.199 4.320 0.003 0.000 0.306 203 A C -1.703 176.124 177.584 0.405 0.000 1.054 203 A CA -0.454 51.729 52.037 0.244 0.000 0.724 203 A CB 1.162 20.288 19.000 0.210 0.000 1.267 203 A HN 0.840 nan 8.150 nan 0.000 0.418 204 W N 0.851 122.189 121.300 0.064 0.000 3.075 204 W HA 0.787 5.449 4.660 0.003 0.000 0.334 204 W C 0.202 176.773 176.519 0.086 0.000 1.243 204 W CA -0.445 56.945 57.345 0.075 0.000 1.170 204 W CB 0.550 30.053 29.460 0.071 0.000 1.452 204 W HN 2.081 nan 8.180 nan 0.000 0.572 205 G N 0.851 109.844 108.800 0.321 0.000 2.378 205 G HA2 -0.068 3.894 3.960 0.003 0.000 0.198 205 G HA3 -0.068 3.894 3.960 0.003 0.000 0.198 205 G C -1.104 173.908 174.900 0.188 0.000 1.223 205 G CA -0.317 44.918 45.100 0.225 0.000 1.088 205 G HN 0.990 nan 8.290 nan 0.000 0.530 206 D N -0.115 120.396 120.400 0.186 0.000 2.472 206 D HA 0.404 5.046 4.640 0.003 0.000 0.237 206 D C 0.796 177.218 176.300 0.203 0.000 1.141 206 D CA 0.686 54.794 54.000 0.180 0.000 0.875 206 D CB 0.461 41.375 40.800 0.190 0.000 1.192 206 D HN 0.601 nan 8.370 nan 0.000 0.450 207 N N 2.028 120.838 118.700 0.183 0.000 2.390 207 N HA -0.007 4.735 4.740 0.003 0.000 0.259 207 N C -0.182 175.403 175.510 0.125 0.000 1.395 207 N CA -0.358 52.798 53.050 0.176 0.000 0.852 207 N CB -0.332 38.235 38.487 0.134 0.000 1.371 207 N HN 0.496 nan 8.380 nan 0.000 0.491 208 Y N 0.013 120.292 120.300 -0.034 0.000 2.207 208 Y HA -0.067 4.486 4.550 0.004 0.000 0.287 208 Y C 0.500 176.152 175.900 -0.413 0.000 1.156 208 Y CA 1.903 59.827 58.100 -0.295 0.000 1.182 208 Y CB 0.034 38.179 38.460 -0.525 0.000 0.979 208 Y HN 0.127 nan 8.280 nan 0.000 0.521 209 F N -0.739 119.335 119.950 0.206 0.000 2.647 209 F HA 0.329 4.858 4.527 0.003 0.000 0.300 209 F C 1.475 177.364 175.800 0.149 0.000 1.106 209 F CA 0.294 58.380 58.000 0.144 0.000 1.313 209 F CB 0.624 39.724 39.000 0.167 0.000 1.007 209 F HN 0.070 nan 8.300 nan 0.000 0.536 210 G N 1.027 109.984 108.800 0.262 0.000 2.148 210 G HA2 -0.338 3.624 3.960 0.003 0.000 0.254 210 G HA3 -0.338 3.624 3.960 0.003 0.000 0.254 210 G C 1.345 176.469 174.900 0.372 0.000 0.981 210 G CA 0.626 45.882 45.100 0.261 0.000 0.670 210 G HN 0.462 nan 8.290 nan 0.000 0.528 211 Q N -0.496 119.508 119.800 0.339 0.000 2.500 211 Q HA 0.014 4.356 4.340 0.003 0.000 0.213 211 Q C 1.345 177.533 176.000 0.313 0.000 0.974 211 Q CA 1.798 57.743 55.803 0.236 0.000 0.918 211 Q CB -0.284 28.530 28.738 0.126 0.000 0.980 211 Q HN 0.417 nan 8.270 nan 0.000 0.505 212 T N 0.782 115.540 114.554 0.340 0.000 3.044 212 T HA 0.117 4.469 4.350 0.003 0.000 0.260 212 T C -0.175 174.691 174.700 0.277 0.000 1.019 212 T CA -0.008 62.279 62.100 0.313 0.000 0.921 212 T CB 0.466 69.460 68.868 0.210 0.000 1.053 212 T HN 0.204 nan 8.240 nan 0.000 0.533 213 T N 3.122 117.833 114.554 0.262 0.000 2.794 213 T HA 0.346 4.698 4.350 0.003 0.000 0.304 213 T C 0.229 174.826 174.700 -0.170 0.000 0.973 213 T CA -0.263 61.883 62.100 0.076 0.000 0.972 213 T CB 0.675 69.588 68.868 0.075 0.000 0.952 213 T HN -0.038 nan 8.240 nan 0.000 0.509 214 V N 7.478 127.255 119.914 -0.229 0.000 2.479 214 V HA 0.158 4.280 4.120 0.003 0.000 0.281 214 V C -1.733 174.047 176.094 -0.524 0.000 1.031 214 V CA -1.544 60.428 62.300 -0.547 0.000 1.038 214 V CB -0.007 31.657 31.823 -0.266 0.000 0.981 214 V HN 0.671 nan 8.190 nan 0.000 0.478 215 P HA 0.231 nan 4.420 nan 0.000 0.271 215 P C 0.749 177.890 177.300 -0.265 0.000 1.218 215 P CA -0.139 62.716 63.100 -0.407 0.000 0.780 215 P CB 0.873 32.338 31.700 -0.392 0.000 0.901 216 A N 2.378 125.104 122.820 -0.158 0.000 1.927 216 A HA -0.286 4.036 4.320 0.003 0.000 0.220 216 A C 2.064 179.590 177.584 -0.096 0.000 1.185 216 A CA 2.042 54.016 52.037 -0.105 0.000 0.639 216 A CB -1.286 17.673 19.000 -0.068 0.000 0.820 216 A HN 0.715 nan 8.150 nan 0.000 0.451 217 E N -0.549 119.594 120.200 -0.095 0.000 2.267 217 E HA -0.059 4.292 4.350 0.003 0.000 0.197 217 E C 1.263 177.822 176.600 -0.067 0.000 0.998 217 E CA 0.757 57.118 56.400 -0.064 0.000 0.830 217 E CB -0.164 29.511 29.700 -0.041 0.000 0.751 217 E HN 0.566 nan 8.360 nan 0.000 0.491 218 A N 0.278 123.022 122.820 -0.127 0.000 2.684 218 A HA 0.123 4.445 4.320 0.003 0.000 0.288 218 A C 1.076 178.609 177.584 -0.084 0.000 1.337 218 A CA -0.372 51.601 52.037 -0.106 0.000 0.946 218 A CB 0.361 19.240 19.000 -0.201 0.000 1.093 218 A HN 0.086 nan 8.150 nan 0.000 0.543 219 Q N 0.198 119.957 119.800 -0.067 0.000 2.356 219 Q HA 0.108 4.450 4.340 0.003 0.000 0.205 219 Q C 0.271 176.260 176.000 -0.018 0.000 0.901 219 Q CA 0.879 56.656 55.803 -0.044 0.000 0.938 219 Q CB 0.364 29.075 28.738 -0.046 0.000 1.081 219 Q HN 0.772 nan 8.270 nan 0.000 0.517 220 S N -3.929 111.764 115.700 -0.013 0.000 2.588 220 S HA 0.575 5.047 4.470 0.003 0.000 0.269 220 S C 0.623 175.226 174.600 0.006 0.000 1.157 220 S CA -0.131 58.069 58.200 -0.001 0.000 0.824 220 S CB 1.383 64.582 63.200 -0.003 0.000 1.126 220 S HN 0.204 nan 8.310 nan 0.000 0.464 221 G N -0.271 108.536 108.800 0.011 0.000 2.196 221 G HA2 -0.256 3.706 3.960 0.003 0.000 0.268 221 G HA3 -0.256 3.706 3.960 0.003 0.000 0.268 221 G C 0.212 175.126 174.900 0.024 0.000 0.975 221 G CA 0.294 45.403 45.100 0.016 0.000 0.648 221 G HN 1.451 nan 8.290 nan 0.000 0.538 222 V N 1.329 121.259 119.914 0.028 0.000 2.637 222 V HA 0.254 4.376 4.120 0.003 0.000 0.296 222 V C 1.018 177.135 176.094 0.038 0.000 1.046 222 V CA 0.830 63.155 62.300 0.042 0.000 1.066 222 V CB 1.424 33.279 31.823 0.053 0.000 0.968 222 V HN 0.330 nan 8.190 nan 0.000 0.483 223 D N 1.756 122.180 120.400 0.040 0.000 2.454 223 D HA 0.187 4.829 4.640 0.003 0.000 0.219 223 D C 0.147 176.464 176.300 0.027 0.000 1.081 223 D CA 0.324 54.343 54.000 0.031 0.000 0.867 223 D CB 1.057 41.874 40.800 0.029 0.000 1.054 223 D HN 0.634 nan 8.370 nan 0.000 0.500 224 D N -0.247 120.172 120.400 0.032 0.000 2.622 224 D HA 0.305 4.947 4.640 0.003 0.000 0.255 224 D C -1.423 174.888 176.300 0.018 0.000 1.246 224 D CA -0.675 53.334 54.000 0.014 0.000 0.795 224 D CB 2.491 43.293 40.800 0.003 0.000 1.369 224 D HN -0.157 nan 8.370 nan 0.000 0.425 225 V N -1.383 118.517 119.914 -0.024 0.000 3.007 225 V HA 1.063 5.185 4.120 0.003 0.000 0.311 225 V C -1.168 174.841 176.094 -0.142 0.000 1.120 225 V CA -0.790 61.480 62.300 -0.051 0.000 0.980 225 V CB 1.394 33.190 31.823 -0.045 0.000 1.033 225 V HN 0.882 nan 8.190 nan 0.000 0.429 226 A N 1.440 124.132 122.820 -0.214 0.000 2.459 226 A HA 0.924 5.246 4.320 0.003 0.000 0.296 226 A C -0.165 177.162 177.584 -0.429 0.000 1.039 226 A CA -0.056 51.801 52.037 -0.299 0.000 0.698 226 A CB 1.551 20.391 19.000 -0.265 0.000 1.261 226 A HN 2.052 nan 8.150 nan 0.000 0.405 227 G N 0.997 109.509 108.800 -0.480 0.000 2.370 227 G HA2 0.579 4.541 3.960 0.003 0.000 0.317 227 G HA3 0.579 4.541 3.960 0.003 0.000 0.317 227 G C 0.240 174.730 174.900 -0.684 0.000 1.162 227 G CA 0.220 44.973 45.100 -0.580 0.000 0.922 227 G HN 1.133 nan 8.290 nan 0.000 0.454 228 G N 0.847 109.086 108.800 -0.935 0.000 2.532 228 G HA2 0.390 4.352 3.960 0.003 0.000 0.291 228 G HA3 0.390 4.352 3.960 0.003 0.000 0.291 228 G C 1.017 175.440 174.900 -0.794 0.000 1.349 228 G CA -0.640 43.863 45.100 -0.994 0.000 1.038 228 G HN 0.604 nan 8.290 nan 0.000 0.518 229 I N -1.915 118.146 120.570 -0.849 0.000 2.233 229 I HA 0.059 4.231 4.170 0.003 0.000 0.243 229 I C 1.183 176.757 176.117 -0.906 0.000 1.093 229 I CA 1.140 61.820 61.300 -1.033 0.000 1.380 229 I CB 0.137 37.267 38.000 -1.450 0.000 1.067 229 I HN 0.308 nan 8.210 nan 0.000 0.413 230 F N 0.745 120.469 119.950 -0.377 0.000 2.729 230 F HA 0.252 4.780 4.527 0.002 0.000 0.315 230 F C 0.371 176.139 175.800 -0.053 0.000 1.102 230 F CA -0.649 57.284 58.000 -0.112 0.000 1.204 230 F CB -0.271 38.621 39.000 -0.181 0.000 1.052 230 F HN 0.182 nan 8.300 nan 0.000 0.551 231 H N -2.334 116.636 119.070 -0.166 0.000 2.894 231 H HA 0.812 5.370 4.556 0.003 0.000 0.368 231 H C -1.169 173.893 175.328 -0.444 0.000 1.181 231 H CA -1.105 54.802 56.048 -0.234 0.000 1.146 231 H CB 1.702 31.356 29.762 -0.180 0.000 1.839 231 H HN -0.172 nan 8.280 nan 0.000 0.557 232 S N 0.663 115.875 115.700 -0.814 0.000 2.569 232 S HA 0.554 5.026 4.470 0.003 0.000 0.280 232 S C -1.118 172.805 174.600 -1.127 0.000 1.111 232 S CA -0.676 56.855 58.200 -1.114 0.000 0.887 232 S CB 1.813 64.220 63.200 -1.322 0.000 1.095 232 S HN 0.395 nan 8.310 nan 0.000 0.476 233 L N 1.588 122.367 121.223 -0.740 0.000 2.354 233 L HA 0.941 5.283 4.340 0.003 0.000 0.264 233 L C -0.294 176.517 176.870 -0.097 0.000 1.008 233 L CA -0.486 54.159 54.840 -0.325 0.000 0.819 233 L CB 1.614 43.604 42.059 -0.114 0.000 1.339 233 L HN 0.883 nan 8.230 nan 0.000 0.420 234 A N 2.141 125.065 122.820 0.174 0.000 2.486 234 A HA 0.780 5.102 4.320 0.003 0.000 0.300 234 A C -1.892 175.791 177.584 0.165 0.000 1.048 234 A CA -0.454 51.722 52.037 0.233 0.000 0.696 234 A CB 1.620 20.862 19.000 0.404 0.000 1.278 234 A HN 0.547 nan 8.150 nan 0.000 0.405 235 L N 1.506 122.795 121.223 0.110 0.000 2.298 235 L HA 0.650 4.992 4.340 0.003 0.000 0.284 235 L C -0.194 176.720 176.870 0.074 0.000 1.013 235 L CA -0.094 54.799 54.840 0.088 0.000 0.824 235 L CB 1.087 43.185 42.059 0.066 0.000 1.221 235 L HN 0.645 nan 8.230 nan 0.000 0.418 236 K N 4.409 124.850 120.400 0.068 0.000 2.507 236 K HA 0.313 4.635 4.320 0.003 0.000 0.253 236 K C -0.803 175.819 176.600 0.038 0.000 0.969 236 K CA -0.378 55.939 56.287 0.050 0.000 0.908 236 K CB 0.599 33.128 32.500 0.049 0.000 1.127 236 K HN 0.684 nan 8.250 nan 0.000 0.437 237 D N 3.790 124.209 120.400 0.032 0.000 2.686 237 D HA -0.207 4.435 4.640 0.003 0.000 0.235 237 D C 0.731 177.046 176.300 0.025 0.000 1.160 237 D CA 1.916 55.931 54.000 0.025 0.000 0.645 237 D CB -1.145 39.666 40.800 0.020 0.000 1.039 237 D HN 1.094 nan 8.370 nan 0.000 0.423 238 G N -0.552 108.266 108.800 0.031 0.000 2.176 238 G HA2 -0.365 3.597 3.960 0.003 0.000 0.253 238 G HA3 -0.365 3.597 3.960 0.003 0.000 0.253 238 G C 0.304 175.222 174.900 0.031 0.000 0.979 238 G CA 0.568 45.686 45.100 0.031 0.000 0.641 238 G HN 0.650 nan 8.290 nan 0.000 0.530 239 K N 0.811 121.231 120.400 0.034 0.000 2.235 239 K HA 0.618 4.940 4.320 0.003 0.000 0.266 239 K C 0.028 176.659 176.600 0.053 0.000 0.980 239 K CA -0.702 55.603 56.287 0.030 0.000 0.849 239 K CB 1.597 34.111 32.500 0.023 0.000 1.098 239 K HN 0.005 nan 8.250 nan 0.000 0.445 240 V N 6.366 126.307 119.914 0.046 0.000 2.461 240 V HA 0.276 4.398 4.120 0.003 0.000 0.275 240 V C 0.161 176.314 176.094 0.097 0.000 1.047 240 V CA -0.367 61.987 62.300 0.089 0.000 0.955 240 V CB 0.758 32.637 31.823 0.093 0.000 0.988 240 V HN 0.677 nan 8.190 nan 0.000 0.471 241 I N 4.310 124.987 120.570 0.179 0.000 2.406 241 I HA 0.761 4.933 4.170 0.003 0.000 0.290 241 I C 0.143 176.489 176.117 0.381 0.000 0.999 241 I CA -0.339 61.109 61.300 0.247 0.000 1.124 241 I CB 1.822 39.976 38.000 0.257 0.000 1.289 241 I HN 0.690 nan 8.210 nan 0.000 0.441 242 A N 6.254 129.299 122.820 0.376 0.000 2.435 242 A HA 0.898 5.220 4.320 0.003 0.000 0.304 242 A C -1.717 176.158 177.584 0.484 0.000 1.064 242 A CA -0.464 51.777 52.037 0.340 0.000 0.727 242 A CB 1.177 20.347 19.000 0.283 0.000 1.284 242 A HN 0.841 nan 8.150 nan 0.000 0.415 243 W N 0.430 121.815 121.300 0.141 0.000 3.075 243 W HA 0.770 5.432 4.660 0.004 0.000 0.334 243 W C 0.194 176.809 176.519 0.160 0.000 1.243 243 W CA -0.446 56.974 57.345 0.125 0.000 1.170 243 W CB 0.520 30.033 29.460 0.089 0.000 1.452 243 W HN 2.070 nan 8.180 nan 0.000 0.572 244 G N 0.839 109.847 108.800 0.345 0.000 2.384 244 G HA2 -0.029 3.933 3.960 0.003 0.000 0.200 244 G HA3 -0.029 3.933 3.960 0.003 0.000 0.200 244 G C -1.163 173.884 174.900 0.245 0.000 1.205 244 G CA -0.251 45.012 45.100 0.272 0.000 1.116 244 G HN 0.956 nan 8.290 nan 0.000 0.547 245 D N 0.254 120.777 120.400 0.204 0.000 2.414 245 D HA 0.328 4.970 4.640 0.003 0.000 0.242 245 D C 1.008 177.360 176.300 0.087 0.000 1.129 245 D CA 0.650 54.682 54.000 0.054 0.000 0.885 245 D CB 0.490 41.130 40.800 -0.267 0.000 1.198 245 D HN 0.557 nan 8.370 nan 0.000 0.437 246 N N 2.026 120.769 118.700 0.071 0.000 2.143 246 N HA 0.072 4.814 4.740 0.003 0.000 0.229 246 N C 0.766 176.297 175.510 0.036 0.000 1.294 246 N CA -0.219 52.878 53.050 0.078 0.000 0.883 246 N CB 0.278 38.815 38.487 0.085 0.000 1.148 246 N HN 0.254 nan 8.380 nan 0.000 0.511 247 R N -0.399 120.095 120.500 -0.010 0.000 2.152 247 R HA -0.095 4.247 4.340 0.003 0.000 0.232 247 R C 0.288 176.368 176.300 -0.367 0.000 1.117 247 R CA 1.344 57.334 56.100 -0.184 0.000 0.981 247 R CB -0.064 30.087 30.300 -0.247 0.000 0.870 247 R HN 0.295 nan 8.270 nan 0.000 0.451 248 Y N 0.277 120.620 120.300 0.070 0.000 2.751 248 Y HA 0.217 4.768 4.550 0.003 0.000 0.289 248 Y C 0.045 175.988 175.900 0.072 0.000 1.110 248 Y CA -0.646 57.493 58.100 0.064 0.000 1.251 248 Y CB 0.602 39.116 38.460 0.090 0.000 1.178 248 Y HN -0.164 nan 8.280 nan 0.000 0.540 249 K N -1.091 119.390 120.400 0.135 0.000 3.349 249 K HA -0.342 3.980 4.320 0.003 0.000 0.310 249 K C 0.863 177.583 176.600 0.200 0.000 1.267 249 K CA 1.012 57.389 56.287 0.151 0.000 0.920 249 K CB -1.681 30.917 32.500 0.164 0.000 1.240 249 K HN 0.553 nan 8.250 nan 0.000 0.453 250 Q N -0.275 119.584 119.800 0.098 0.000 2.197 250 Q HA -0.112 4.230 4.340 0.003 0.000 0.207 250 Q C 1.877 177.949 176.000 0.119 0.000 0.984 250 Q CA 2.274 58.001 55.803 -0.128 0.000 0.869 250 Q CB -0.276 28.116 28.738 -0.577 0.000 0.906 250 Q HN 0.643 nan 8.270 nan 0.000 0.426 251 T N -3.984 110.672 114.554 0.169 0.000 3.186 251 T HA 0.157 4.509 4.350 0.003 0.000 0.257 251 T C 0.247 175.035 174.700 0.145 0.000 1.029 251 T CA -0.378 61.853 62.100 0.218 0.000 0.916 251 T CB 0.165 69.142 68.868 0.183 0.000 1.041 251 T HN -0.099 nan 8.240 nan 0.000 0.562 252 T N 3.156 117.789 114.554 0.133 0.000 3.364 252 T HA 0.383 4.735 4.350 0.003 0.000 0.323 252 T C 0.158 174.683 174.700 -0.291 0.000 1.323 252 T CA -0.412 61.682 62.100 -0.011 0.000 1.073 252 T CB 0.102 68.997 68.868 0.044 0.000 1.150 252 T HN 0.212 nan 8.240 nan 0.000 0.727 253 V N 5.950 125.617 119.914 -0.412 0.000 2.446 253 V HA 0.131 4.253 4.120 0.003 0.000 0.276 253 V C -1.738 174.006 176.094 -0.583 0.000 1.030 253 V CA -1.718 60.092 62.300 -0.816 0.000 1.033 253 V CB -0.207 31.314 31.823 -0.504 0.000 0.993 253 V HN 0.568 nan 8.190 nan 0.000 0.477 254 P HA 0.086 nan 4.420 nan 0.000 0.267 254 P C 1.209 178.365 177.300 -0.239 0.000 1.200 254 P CA 0.124 63.036 63.100 -0.314 0.000 0.772 254 P CB 0.427 31.995 31.700 -0.220 0.000 0.855 255 T N 0.777 115.248 114.554 -0.139 0.000 2.665 255 T HA -0.234 4.118 4.350 0.003 0.000 0.268 255 T C 1.515 176.164 174.700 -0.084 0.000 1.035 255 T CA 1.681 63.722 62.100 -0.098 0.000 1.151 255 T CB -0.510 68.321 68.868 -0.061 0.000 0.862 255 T HN 0.612 nan 8.240 nan 0.000 0.438 256 E N 0.881 121.040 120.200 -0.069 0.000 2.209 256 E HA -0.124 4.228 4.350 0.003 0.000 0.196 256 E C 1.847 178.420 176.600 -0.045 0.000 0.993 256 E CA 0.942 57.318 56.400 -0.041 0.000 0.819 256 E CB -0.160 29.529 29.700 -0.018 0.000 0.745 256 E HN 0.513 nan 8.360 nan 0.000 0.477 257 A N 0.215 122.977 122.820 -0.096 0.000 2.302 257 A HA 0.125 4.447 4.320 0.003 0.000 0.219 257 A C 1.486 179.019 177.584 -0.085 0.000 1.243 257 A CA -0.074 51.907 52.037 -0.093 0.000 0.856 257 A CB -0.053 18.817 19.000 -0.218 0.000 0.893 257 A HN 0.247 nan 8.150 nan 0.000 0.491 258 L N 0.284 121.463 121.223 -0.074 0.000 2.592 258 L HA 0.152 4.494 4.340 0.003 0.000 0.227 258 L C 0.468 177.326 176.870 -0.019 0.000 1.127 258 L CA 0.454 55.265 54.840 -0.049 0.000 0.884 258 L CB -0.122 41.904 42.059 -0.055 0.000 1.065 258 L HN 0.512 nan 8.230 nan 0.000 0.457 259 S N -2.921 112.772 115.700 -0.011 0.000 2.565 259 S HA 0.533 5.005 4.470 0.003 0.000 0.274 259 S C 0.375 174.980 174.600 0.009 0.000 1.144 259 S CA -0.163 58.038 58.200 0.001 0.000 0.849 259 S CB 1.477 64.676 63.200 -0.002 0.000 1.103 259 S HN 0.204 nan 8.310 nan 0.000 0.455 260 G N 0.038 108.846 108.800 0.014 0.000 2.166 260 G HA2 -0.221 3.741 3.960 0.003 0.000 0.260 260 G HA3 -0.221 3.741 3.960 0.003 0.000 0.260 260 G C 0.096 175.013 174.900 0.028 0.000 0.986 260 G CA 0.192 45.303 45.100 0.019 0.000 0.683 260 G HN 1.441 nan 8.290 nan 0.000 0.527 261 V N 1.339 121.274 119.914 0.035 0.000 2.530 261 V HA 0.449 4.571 4.120 0.003 0.000 0.282 261 V C 1.564 177.687 176.094 0.048 0.000 1.048 261 V CA 0.787 63.117 62.300 0.051 0.000 0.997 261 V CB 1.564 33.427 31.823 0.067 0.000 0.987 261 V HN 0.776 nan 8.190 nan 0.000 0.477 262 S N 2.831 118.561 115.700 0.050 0.000 2.511 262 S HA 0.578 5.050 4.470 0.003 0.000 0.214 262 S C 0.437 175.063 174.600 0.043 0.000 0.997 262 S CA 0.320 58.545 58.200 0.042 0.000 0.908 262 S CB 0.473 63.695 63.200 0.037 0.000 0.803 262 S HN 1.205 nan 8.310 nan 0.000 0.504 263 A N 1.092 123.945 122.820 0.055 0.000 2.604 263 A HA 0.757 5.079 4.320 0.003 0.000 0.295 263 A C -1.068 176.555 177.584 0.066 0.000 1.067 263 A CA -1.039 51.027 52.037 0.050 0.000 0.683 263 A CB 0.856 19.881 19.000 0.041 0.000 1.281 263 A HN 0.792 nan 8.150 nan 0.000 0.407 264 I N -2.256 118.339 120.570 0.041 0.000 3.074 264 I HA 1.009 5.181 4.170 0.003 0.000 0.310 264 I C -0.317 175.779 176.117 -0.034 0.000 1.153 264 I CA -1.184 60.138 61.300 0.037 0.000 0.993 264 I CB 2.259 40.291 38.000 0.053 0.000 1.237 264 I HN 1.411 nan 8.210 nan 0.000 0.443 265 A N 1.937 124.703 122.820 -0.090 0.000 2.605 265 A HA 0.769 5.091 4.320 0.003 0.000 0.294 265 A C -1.308 176.097 177.584 -0.299 0.000 1.062 265 A CA -0.472 51.461 52.037 -0.173 0.000 0.682 265 A CB 1.752 20.675 19.000 -0.129 0.000 1.278 265 A HN 0.822 nan 8.150 nan 0.000 0.410 266 S N 0.103 115.567 115.700 -0.393 0.000 2.538 266 S HA 0.736 5.207 4.470 0.003 0.000 0.288 266 S C 0.356 174.541 174.600 -0.692 0.000 1.108 266 S CA 0.248 58.116 58.200 -0.552 0.000 0.971 266 S CB 1.237 64.128 63.200 -0.516 0.000 1.041 266 S HN 1.867 nan 8.310 nan 0.000 0.483 267 G N 2.018 110.166 108.800 -1.086 0.000 2.543 267 G HA2 0.367 4.329 3.960 0.003 0.000 0.267 267 G HA3 0.367 4.329 3.960 0.003 0.000 0.267 267 G C 0.396 174.890 174.900 -0.676 0.000 1.406 267 G CA -0.305 44.187 45.100 -1.012 0.000 1.048 267 G HN 0.766 nan 8.290 nan 0.000 0.548 268 E N -1.061 118.854 120.200 -0.475 0.000 2.028 268 E HA -0.047 4.305 4.350 0.003 0.000 0.190 268 E C 1.172 177.445 176.600 -0.546 0.000 0.984 268 E CA 1.169 57.240 56.400 -0.549 0.000 0.800 268 E CB 0.085 29.512 29.700 -0.456 0.000 0.758 268 E HN 0.578 nan 8.360 nan 0.000 0.448 269 W N -0.389 120.826 121.300 -0.142 0.000 2.653 269 W HA 0.209 4.872 4.660 0.004 0.000 0.391 269 W C -0.399 176.060 176.519 -0.100 0.000 0.962 269 W CA -0.651 56.632 57.345 -0.104 0.000 1.900 269 W CB 0.439 29.808 29.460 -0.152 0.000 1.176 269 W HN 0.042 nan 8.180 nan 0.000 0.582 270 Y N -2.085 118.145 120.300 -0.117 0.000 2.638 270 Y HA 0.836 5.388 4.550 0.003 0.000 0.335 270 Y C -0.390 175.253 175.900 -0.428 0.000 1.155 270 Y CA -1.868 56.054 58.100 -0.297 0.000 1.046 270 Y CB 0.877 39.197 38.460 -0.233 0.000 1.303 270 Y HN -0.297 nan 8.280 nan 0.000 0.460 271 S N 1.353 116.627 115.700 -0.710 0.000 2.632 271 S HA 0.830 5.302 4.470 0.003 0.000 0.289 271 S C -1.426 172.719 174.600 -0.758 0.000 1.115 271 S CA -0.942 56.694 58.200 -0.939 0.000 0.889 271 S CB 1.860 64.241 63.200 -1.366 0.000 1.116 271 S HN 0.658 nan 8.310 nan 0.000 0.486 272 L N 0.903 121.839 121.223 -0.479 0.000 2.409 272 L HA 0.914 5.256 4.340 0.003 0.000 0.262 272 L C -0.694 176.225 176.870 0.082 0.000 0.992 272 L CA -0.834 53.948 54.840 -0.097 0.000 0.817 272 L CB 2.035 44.113 42.059 0.031 0.000 1.350 272 L HN 0.784 nan 8.230 nan 0.000 0.411 273 A N 2.174 125.159 122.820 0.276 0.000 2.449 273 A HA 0.827 5.149 4.320 0.003 0.000 0.302 273 A C -1.832 175.872 177.584 0.199 0.000 1.048 273 A CA -0.440 51.764 52.037 0.278 0.000 0.708 273 A CB 2.003 21.243 19.000 0.399 0.000 1.274 273 A HN 0.521 nan 8.150 nan 0.000 0.410 274 L N 1.335 122.643 121.223 0.140 0.000 2.313 274 L HA 0.744 5.086 4.340 0.003 0.000 0.283 274 L C -0.333 176.588 176.870 0.085 0.000 1.013 274 L CA -0.108 54.798 54.840 0.109 0.000 0.816 274 L CB 1.322 43.435 42.059 0.090 0.000 1.236 274 L HN 0.682 nan 8.230 nan 0.000 0.419 275 K N 4.297 124.740 120.400 0.073 0.000 2.601 275 K HA 0.363 4.685 4.320 0.003 0.000 0.249 275 K C -0.625 175.999 176.600 0.039 0.000 0.966 275 K CA -0.474 55.844 56.287 0.053 0.000 0.827 275 K CB 0.766 33.296 32.500 0.051 0.000 1.178 275 K HN 0.721 nan 8.250 nan 0.000 0.437 276 N N 2.960 121.680 118.700 0.032 0.000 2.714 276 N HA -0.219 4.523 4.740 0.003 0.000 0.252 276 N C 0.487 176.011 175.510 0.023 0.000 1.014 276 N CA 1.607 54.672 53.050 0.024 0.000 0.735 276 N CB -1.164 37.334 38.487 0.018 0.000 0.924 276 N HN 1.128 nan 8.380 nan 0.000 0.540 277 G N -0.932 107.886 108.800 0.030 0.000 2.162 277 G HA2 -0.371 3.591 3.960 0.003 0.000 0.260 277 G HA3 -0.371 3.591 3.960 0.003 0.000 0.260 277 G C -0.019 174.896 174.900 0.026 0.000 0.976 277 G CA 0.964 46.081 45.100 0.027 0.000 0.655 277 G HN 0.715 nan 8.290 nan 0.000 0.533 278 K N 0.483 120.902 120.400 0.032 0.000 2.274 278 K HA 0.625 4.947 4.320 0.003 0.000 0.262 278 K C 0.132 176.768 176.600 0.059 0.000 0.961 278 K CA -0.786 55.518 56.287 0.029 0.000 0.833 278 K CB 1.729 34.242 32.500 0.021 0.000 1.102 278 K HN 0.005 nan 8.250 nan 0.000 0.436 279 V N 5.847 125.798 119.914 0.061 0.000 2.649 279 V HA 0.322 4.444 4.120 0.003 0.000 0.292 279 V C 0.187 176.368 176.094 0.144 0.000 1.055 279 V CA -0.397 61.979 62.300 0.126 0.000 1.023 279 V CB 1.020 32.942 31.823 0.165 0.000 0.992 279 V HN 0.680 nan 8.190 nan 0.000 0.480 280 I N 3.651 124.352 120.570 0.219 0.000 2.436 280 I HA 0.750 4.922 4.170 0.003 0.000 0.289 280 I C 0.016 176.374 176.117 0.402 0.000 1.010 280 I CA -0.443 61.022 61.300 0.274 0.000 1.098 280 I CB 1.872 40.034 38.000 0.269 0.000 1.266 280 I HN 0.697 nan 8.210 nan 0.000 0.434 281 A N 6.053 129.109 122.820 0.392 0.000 2.401 281 A HA 0.932 5.254 4.320 0.003 0.000 0.310 281 A C -1.743 176.114 177.584 0.456 0.000 1.075 281 A CA -0.454 51.792 52.037 0.348 0.000 0.746 281 A CB 1.338 20.508 19.000 0.285 0.000 1.277 281 A HN 0.856 nan 8.150 nan 0.000 0.425 282 W N -0.267 121.110 121.300 0.127 0.000 3.066 282 W HA 0.674 5.336 4.660 0.004 0.000 0.330 282 W C -0.003 176.570 176.519 0.090 0.000 1.253 282 W CA -0.472 56.925 57.345 0.086 0.000 1.187 282 W CB 0.535 30.027 29.460 0.053 0.000 1.434 282 W HN 2.171 nan 8.180 nan 0.000 0.572 283 G N 1.196 110.112 108.800 0.195 0.000 3.055 283 G HA2 0.340 4.302 3.960 0.003 0.000 0.686 283 G HA3 0.340 4.302 3.960 0.003 0.000 0.686 283 G C 0.074 175.047 174.900 0.120 0.000 1.087 283 G CA -0.356 44.803 45.100 0.097 0.000 0.779 283 G HN 2.024 nan 8.290 nan 0.000 0.599 284 S N 0.115 115.917 115.700 0.171 0.000 3.614 284 S HA -0.185 4.287 4.470 0.003 0.000 0.360 284 S C 1.679 176.323 174.600 0.073 0.000 1.023 284 S CA 1.895 60.172 58.200 0.128 0.000 1.114 284 S CB -1.462 61.771 63.200 0.055 0.000 0.907 284 S HN 2.473 nan 8.310 nan 0.000 0.470 285 S N -1.745 114.011 115.700 0.093 0.000 3.257 285 S HA -0.291 4.181 4.470 0.003 0.000 0.300 285 S C 0.618 175.249 174.600 0.053 0.000 1.275 285 S CA 1.700 59.941 58.200 0.069 0.000 1.023 285 S CB -0.661 62.566 63.200 0.045 0.000 1.180 285 S HN 0.885 nan 8.310 nan 0.000 0.660 286 R N 2.746 123.271 120.500 0.043 0.000 2.590 286 R HA 0.487 4.829 4.340 0.003 0.000 0.274 286 R C 0.534 176.896 176.300 0.103 0.000 1.061 286 R CA 1.157 57.266 56.100 0.015 0.000 1.081 286 R CB 0.448 30.688 30.300 -0.100 0.000 0.984 286 R HN 0.420 nan 8.270 nan 0.000 0.448 287 T N -0.103 114.533 114.554 0.137 0.000 2.804 287 T HA 0.788 5.140 4.350 0.003 0.000 0.290 287 T C -0.999 173.815 174.700 0.190 0.000 1.099 287 T CA -0.686 61.501 62.100 0.145 0.000 1.011 287 T CB 1.492 70.405 68.868 0.074 0.000 1.291 287 T HN 0.580 nan 8.240 nan 0.000 0.523 288 A N 2.397 125.255 122.820 0.063 0.000 2.287 288 A HA 0.772 5.093 4.320 0.003 0.000 0.317 288 A C -2.404 174.995 177.584 -0.309 0.000 1.220 288 A CA -1.810 50.138 52.037 -0.148 0.000 0.835 288 A CB 0.095 19.062 19.000 -0.054 0.000 1.180 288 A HN 0.757 nan 8.150 nan 0.000 0.500 289 P HA 0.042 nan 4.420 nan 0.000 0.271 289 P C 1.028 178.144 177.300 -0.306 0.000 1.233 289 P CA 0.204 63.071 63.100 -0.389 0.000 0.789 289 P CB 0.707 32.124 31.700 -0.471 0.000 0.951 290 S N -0.210 115.371 115.700 -0.199 0.000 2.419 290 S HA -0.164 4.308 4.470 0.003 0.000 0.233 290 S C 1.852 176.358 174.600 -0.158 0.000 1.016 290 S CA 1.401 59.513 58.200 -0.147 0.000 0.974 290 S CB -1.555 61.585 63.200 -0.101 0.000 0.786 290 S HN 0.619 nan 8.310 nan 0.000 0.492 291 S N 1.690 117.272 115.700 -0.196 0.000 2.469 291 S HA -0.038 4.434 4.470 0.003 0.000 0.238 291 S C 1.502 175.990 174.600 -0.187 0.000 0.998 291 S CA 0.752 58.849 58.200 -0.173 0.000 0.957 291 S CB -0.824 62.271 63.200 -0.175 0.000 0.764 291 S HN 1.072 nan 8.310 nan 0.000 0.514 292 V N -2.527 117.227 119.914 -0.266 0.000 3.176 292 V HA 0.400 4.522 4.120 0.003 0.000 0.332 292 V C 1.382 177.396 176.094 -0.133 0.000 1.414 292 V CA -0.357 61.812 62.300 -0.219 0.000 1.133 292 V CB -0.021 31.572 31.823 -0.384 0.000 1.088 292 V HN 0.147 nan 8.190 nan 0.000 0.473 293 Q N 2.305 122.035 119.800 -0.117 0.000 2.435 293 Q HA 0.211 4.553 4.340 0.003 0.000 0.207 293 Q C 0.902 176.880 176.000 -0.038 0.000 0.956 293 Q CA 1.024 56.786 55.803 -0.068 0.000 0.917 293 Q CB 0.536 29.233 28.738 -0.067 0.000 0.997 293 Q HN 0.961 nan 8.270 nan 0.000 0.497 294 S N -4.015 111.662 115.700 -0.038 0.000 2.588 294 S HA 0.561 5.033 4.470 0.003 0.000 0.269 294 S C 0.461 175.052 174.600 -0.015 0.000 1.157 294 S CA -0.260 57.928 58.200 -0.019 0.000 0.824 294 S CB 1.403 64.591 63.200 -0.020 0.000 1.126 294 S HN 0.210 nan 8.310 nan 0.000 0.464 295 G N -0.286 108.512 108.800 -0.003 0.000 2.168 295 G HA2 -0.204 3.758 3.960 0.003 0.000 0.257 295 G HA3 -0.204 3.758 3.960 0.003 0.000 0.257 295 G C 0.003 174.910 174.900 0.012 0.000 0.997 295 G CA 0.227 45.328 45.100 0.002 0.000 0.708 295 G HN 1.383 nan 8.290 nan 0.000 0.520 296 V N 1.190 121.116 119.914 0.020 0.000 2.432 296 V HA 0.510 4.632 4.120 0.003 0.000 0.275 296 V C 1.452 177.572 176.094 0.043 0.000 1.043 296 V CA 0.562 62.886 62.300 0.039 0.000 0.925 296 V CB 1.563 33.420 31.823 0.057 0.000 0.985 296 V HN 0.728 nan 8.190 nan 0.000 0.466 297 S N 2.052 117.779 115.700 0.044 0.000 2.502 297 S HA 0.204 4.675 4.470 0.003 0.000 0.215 297 S C 0.569 175.196 174.600 0.045 0.000 1.009 297 S CA 0.305 58.529 58.200 0.039 0.000 0.908 297 S CB 0.234 63.453 63.200 0.032 0.000 0.801 297 S HN 1.039 nan 8.310 nan 0.000 0.505 298 S N 0.841 116.576 115.700 0.058 0.000 2.552 298 S HA 0.692 5.164 4.470 0.003 0.000 0.272 298 S C -0.974 173.676 174.600 0.084 0.000 1.150 298 S CA -1.127 57.108 58.200 0.058 0.000 0.849 298 S CB 0.859 64.083 63.200 0.040 0.000 1.113 298 S HN 0.743 nan 8.310 nan 0.000 0.458 299 I N -1.175 119.442 120.570 0.079 0.000 3.002 299 I HA 1.001 5.173 4.170 0.003 0.000 0.310 299 I C -0.918 175.235 176.117 0.061 0.000 1.087 299 I CA -0.882 60.482 61.300 0.106 0.000 1.017 299 I CB 2.092 40.163 38.000 0.118 0.000 1.226 299 I HN 0.814 nan 8.210 nan 0.000 0.443 300 E N 2.714 122.965 120.200 0.085 0.000 2.321 300 E HA 0.757 5.109 4.350 0.003 0.000 0.278 300 E C -1.923 174.722 176.600 0.076 0.000 0.902 300 E CA -0.632 55.788 56.400 0.034 0.000 0.758 300 E CB 2.180 31.875 29.700 -0.009 0.000 1.213 300 E HN 0.963 nan 8.360 nan 0.000 0.426 301 A N 3.166 125.962 122.820 -0.039 0.000 2.291 301 A HA 0.787 5.109 4.320 0.003 0.000 0.311 301 A C 0.198 177.711 177.584 -0.118 0.000 1.224 301 A CA -0.101 51.892 52.037 -0.074 0.000 0.821 301 A CB 1.076 19.913 19.000 -0.272 0.000 1.172 301 A HN 0.638 nan 8.150 nan 0.000 0.494 302 G N 1.807 110.600 108.800 -0.013 0.000 2.535 302 G HA2 0.523 4.485 3.960 0.003 0.000 0.303 302 G HA3 0.523 4.485 3.960 0.003 0.000 0.303 302 G C -1.657 173.099 174.900 -0.239 0.000 1.237 302 G CA -1.564 43.457 45.100 -0.130 0.000 0.986 302 G HN 0.378 nan 8.290 nan 0.000 0.494 303 P HA -0.137 nan 4.420 nan 0.000 0.216 303 P C 1.144 178.294 177.300 -0.250 0.000 1.154 303 P CA 1.512 64.337 63.100 -0.458 0.000 0.865 303 P CB 0.315 31.530 31.700 -0.809 0.000 0.789 304 N N -2.545 115.988 118.700 -0.278 0.000 2.474 304 N HA 0.137 4.879 4.740 0.003 0.000 0.224 304 N C 0.429 175.767 175.510 -0.287 0.000 1.092 304 N CA 0.098 53.047 53.050 -0.169 0.000 0.844 304 N CB 0.188 38.530 38.487 -0.242 0.000 1.381 304 N HN -0.035 nan 8.380 nan 0.000 0.458 305 A N 1.025 123.657 122.820 -0.313 0.000 2.301 305 A HA 0.751 5.073 4.320 0.003 0.000 0.298 305 A C -0.089 177.095 177.584 -0.667 0.000 1.185 305 A CA -0.399 51.318 52.037 -0.532 0.000 0.830 305 A CB 0.627 19.338 19.000 -0.481 0.000 1.112 305 A HN 0.208 nan 8.150 nan 0.000 0.508 306 A N 1.830 124.029 122.820 -1.034 0.000 2.303 306 A HA 0.762 5.084 4.320 0.003 0.000 0.317 306 A C -1.119 175.823 177.584 -1.069 0.000 1.149 306 A CA -0.292 51.109 52.037 -1.060 0.000 0.822 306 A CB 0.364 18.271 19.000 -1.823 0.000 1.131 306 A HN 0.782 nan 8.150 nan 0.000 0.493 307 Y N -0.312 119.816 120.300 -0.287 0.000 2.442 307 Y HA 0.619 5.171 4.550 0.003 0.000 0.344 307 Y C 0.241 176.248 175.900 0.178 0.000 0.976 307 Y CA -0.513 57.602 58.100 0.025 0.000 1.040 307 Y CB 2.332 40.819 38.460 0.044 0.000 1.228 307 Y HN 0.864 nan 8.280 nan 0.000 0.451 308 A N 3.163 126.249 122.820 0.443 0.000 2.343 308 A HA 0.791 5.113 4.320 0.003 0.000 0.308 308 A C -1.754 175.953 177.584 0.204 0.000 1.092 308 A CA -0.663 51.566 52.037 0.320 0.000 0.751 308 A CB 0.660 19.856 19.000 0.326 0.000 1.203 308 A HN 0.656 nan 8.150 nan 0.000 0.452 309 L N 2.622 123.931 121.223 0.143 0.000 2.255 309 L HA 0.352 4.694 4.340 0.003 0.000 0.289 309 L C 0.262 177.173 176.870 0.068 0.000 1.046 309 L CA 0.326 55.223 54.840 0.095 0.000 0.816 309 L CB 1.008 43.111 42.059 0.074 0.000 1.197 309 L HN 0.595 nan 8.230 nan 0.000 0.427 310 K N 2.246 122.677 120.400 0.052 0.000 2.248 310 K HA 0.529 4.851 4.320 0.003 0.000 0.281 310 K C 0.564 177.180 176.600 0.025 0.000 1.054 310 K CA -0.358 55.948 56.287 0.033 0.000 0.903 310 K CB 1.219 33.730 32.500 0.019 0.000 1.077 310 K HN 0.740 nan 8.250 nan 0.000 0.474 311 G N 0.000 108.814 108.800 0.023 0.000 5.446 311 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 311 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 311 G CA 0.000 45.111 45.100 0.019 0.000 0.502 311 G HN 0.000 nan 8.290 nan 0.000 0.925