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 1gri_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEAIAKYDFK ATADDELSFK RGDILKVXXX XXXQNWYKAE LNGKDGFIPK DATA SEQUENCE NYIEMKPHPW FFGKIPRAKA EEMLSKQRHD GAFLIRESES APGDFSLSVK DATA SEQUENCE FGNDVQHFKV LRDGAGKYFL WVVKFNSLNE LVDYHRSTSV SRNQQIFLRD DATA SEQUENCE IEQVPQQPTY VQALFDFDPQ EDGELGFRRG DFIHVMDNSD PNWWKGACHG DATA SEQUENCE QTGMFPRNYV TPVNRNV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.187 176.300 -0.188 0.000 1.140 1 M CA 0.000 55.210 55.300 -0.150 0.000 0.988 1 M CB 0.000 32.497 32.600 -0.172 0.000 1.302 2 E N 2.173 122.266 120.200 -0.178 0.000 2.312 2 E HA 0.879 5.229 4.350 -0.000 0.000 0.259 2 E C -0.533 175.935 176.600 -0.221 0.000 1.122 2 E CA -0.465 55.822 56.400 -0.188 0.000 0.922 2 E CB 1.768 31.371 29.700 -0.161 0.000 1.109 2 E HN 0.701 nan 8.360 nan 0.000 0.442 3 A N 1.153 123.837 122.820 -0.228 0.000 2.599 3 A HA 0.420 4.740 4.320 -0.000 0.000 0.294 3 A C -1.560 175.885 177.584 -0.232 0.000 1.055 3 A CA -0.688 51.205 52.037 -0.240 0.000 0.683 3 A CB 0.895 19.720 19.000 -0.293 0.000 1.278 3 A HN 0.572 nan 8.150 nan 0.000 0.412 4 I N 1.770 122.218 120.570 -0.204 0.000 2.353 4 I HA 0.625 4.795 4.170 -0.000 0.000 0.293 4 I C 0.720 176.714 176.117 -0.206 0.000 0.992 4 I CA -0.595 60.598 61.300 -0.179 0.000 1.268 4 I CB 1.351 39.278 38.000 -0.122 0.000 1.387 4 I HN 1.000 nan 8.210 nan 0.000 0.478 5 A N 7.477 130.157 122.820 -0.234 0.000 2.511 5 A HA 0.096 4.416 4.320 -0.000 0.000 0.242 5 A C 0.951 178.514 177.584 -0.034 0.000 1.069 5 A CA 0.015 51.925 52.037 -0.211 0.000 0.763 5 A CB 0.393 19.286 19.000 -0.177 0.000 1.001 5 A HN 0.936 nan 8.150 nan 0.000 0.498 6 K N 1.242 121.613 120.400 -0.048 0.000 2.262 6 K HA 0.092 4.412 4.320 -0.000 0.000 0.200 6 K C -0.837 175.777 176.600 0.025 0.000 1.058 6 K CA 0.593 56.787 56.287 -0.156 0.000 0.974 6 K CB 0.154 32.392 32.500 -0.437 0.000 0.910 6 K HN 0.668 nan 8.250 nan 0.000 0.484 7 Y N 1.940 122.401 120.300 0.269 0.000 2.446 7 Y HA 0.311 4.861 4.550 -0.000 0.000 0.345 7 Y C -0.606 175.579 175.900 0.475 0.000 0.984 7 Y CA -2.268 56.010 58.100 0.296 0.000 1.058 7 Y CB 1.037 39.585 38.460 0.147 0.000 1.220 7 Y HN 0.015 nan 8.280 nan 0.000 0.455 8 D N 1.481 122.162 120.400 0.467 0.000 2.390 8 D HA 0.232 4.872 4.640 -0.000 0.000 0.236 8 D C -1.104 175.338 176.300 0.237 0.000 1.189 8 D CA 0.896 55.068 54.000 0.287 0.000 0.887 8 D CB 0.400 41.304 40.800 0.172 0.000 1.198 8 D HN 0.320 nan 8.370 nan 0.000 0.444 9 F N 0.456 120.203 119.950 -0.339 0.000 2.615 9 F HA 0.306 4.833 4.527 -0.000 0.000 0.312 9 F C -1.266 174.304 175.800 -0.382 0.000 1.119 9 F CA -0.981 56.711 58.000 -0.512 0.000 0.979 9 F CB 1.486 39.810 39.000 -1.126 0.000 1.266 9 F HN -0.078 nan 8.300 nan 0.000 0.444 10 K N 4.519 124.400 120.400 -0.864 0.000 2.213 10 K HA 0.621 4.941 4.320 -0.000 0.000 0.270 10 K C -0.597 175.344 176.600 -1.098 0.000 1.002 10 K CA -0.453 55.408 56.287 -0.711 0.000 0.868 10 K CB 1.501 33.760 32.500 -0.401 0.000 1.093 10 K HN 0.831 nan 8.250 nan 0.000 0.454 11 A N 3.925 126.353 122.820 -0.653 0.000 2.544 11 A HA -0.066 4.254 4.320 -0.000 0.000 0.286 11 A C 1.245 178.631 177.584 -0.329 0.000 1.274 11 A CA 0.846 52.646 52.037 -0.395 0.000 0.943 11 A CB -0.723 18.189 19.000 -0.147 0.000 1.032 11 A HN 0.774 nan 8.150 nan 0.000 0.560 12 T N 0.777 115.121 114.554 -0.350 0.000 3.155 12 T HA 0.341 4.691 4.350 -0.000 0.000 0.264 12 T C 0.765 175.415 174.700 -0.083 0.000 1.160 12 T CA 1.741 63.750 62.100 -0.151 0.000 1.075 12 T CB -0.565 68.335 68.868 0.052 0.000 0.921 12 T HN 1.296 nan 8.240 nan 0.000 0.533 13 A N 0.528 123.303 122.820 -0.075 0.000 3.251 13 A HA 0.515 4.835 4.320 -0.000 0.000 0.303 13 A C 0.146 177.704 177.584 -0.043 0.000 1.144 13 A CA 0.245 52.238 52.037 -0.072 0.000 0.606 13 A CB -0.225 18.706 19.000 -0.114 0.000 1.494 13 A HN 0.291 nan 8.150 nan 0.000 0.653 14 D N 0.017 120.394 120.400 -0.038 0.000 2.355 14 D HA -0.018 4.622 4.640 -0.000 0.000 0.206 14 D C -0.463 175.858 176.300 0.035 0.000 1.010 14 D CA 0.840 54.837 54.000 -0.006 0.000 0.875 14 D CB -0.086 40.707 40.800 -0.012 0.000 0.966 14 D HN 0.556 nan 8.370 nan 0.000 0.512 15 D N 1.277 121.693 120.400 0.028 0.000 2.473 15 D HA 0.217 4.857 4.640 -0.000 0.000 0.226 15 D C 0.109 176.541 176.300 0.219 0.000 1.089 15 D CA -0.286 53.798 54.000 0.139 0.000 0.883 15 D CB 1.358 42.193 40.800 0.059 0.000 1.029 15 D HN 0.190 nan 8.370 nan 0.000 0.517 16 E N 1.642 122.021 120.200 0.299 0.000 2.090 16 E HA 0.563 4.913 4.350 -0.000 0.000 0.221 16 E C -1.667 175.145 176.600 0.353 0.000 1.323 16 E CA -1.025 55.611 56.400 0.393 0.000 0.934 16 E CB 0.976 30.853 29.700 0.296 0.000 1.828 16 E HN 0.276 nan 8.360 nan 0.000 0.519 17 L N 0.477 121.935 121.223 0.392 0.000 3.141 17 L HA 0.454 4.794 4.340 -0.000 0.000 0.254 17 L C -1.800 175.273 176.870 0.339 0.000 0.951 17 L CA 0.069 55.109 54.840 0.333 0.000 1.138 17 L CB 1.373 43.651 42.059 0.365 0.000 1.685 17 L HN 0.596 nan 8.230 nan 0.000 0.556 18 S N 4.743 120.515 115.700 0.121 0.000 2.545 18 S HA 0.882 5.352 4.470 -0.000 0.000 0.275 18 S C -0.508 174.136 174.600 0.074 0.000 1.299 18 S CA -0.222 57.933 58.200 -0.075 0.000 1.048 18 S CB 0.545 63.658 63.200 -0.146 0.000 0.938 18 S HN 0.644 nan 8.310 nan 0.000 0.496 19 F N -0.833 119.207 119.950 0.150 0.000 2.619 19 F HA 0.691 5.218 4.527 -0.000 0.000 0.308 19 F C -0.739 175.135 175.800 0.123 0.000 1.097 19 F CA -1.424 56.644 58.000 0.113 0.000 0.953 19 F CB 1.249 40.312 39.000 0.103 0.000 1.287 19 F HN 0.455 nan 8.300 nan 0.000 0.446 20 K N 1.859 122.461 120.400 0.336 0.000 2.098 20 K HA 0.422 4.742 4.320 -0.000 0.000 0.261 20 K C -0.088 176.713 176.600 0.335 0.000 0.987 20 K CA -0.903 55.538 56.287 0.257 0.000 0.916 20 K CB 1.211 33.800 32.500 0.150 0.000 1.039 20 K HN 0.972 nan 8.250 nan 0.000 0.455 21 R N 1.509 122.180 120.500 0.285 0.000 2.484 21 R HA 0.035 4.375 4.340 -0.000 0.000 0.293 21 R C 0.391 176.781 176.300 0.151 0.000 1.023 21 R CA 1.488 57.739 56.100 0.251 0.000 1.037 21 R CB -0.182 30.258 30.300 0.234 0.000 0.951 21 R HN 0.921 nan 8.270 nan 0.000 0.418 22 G N 2.849 111.711 108.800 0.102 0.000 2.238 22 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 22 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 22 G C -0.323 174.592 174.900 0.025 0.000 0.996 22 G CA 0.039 45.170 45.100 0.051 0.000 0.632 22 G HN 0.678 nan 8.290 nan 0.000 0.503 23 D N 1.100 121.528 120.400 0.047 0.000 2.449 23 D HA 0.370 5.010 4.640 -0.000 0.000 0.236 23 D C 0.856 177.112 176.300 -0.074 0.000 1.149 23 D CA 0.251 54.260 54.000 0.014 0.000 0.878 23 D CB 0.501 41.344 40.800 0.072 0.000 1.198 23 D HN 0.187 nan 8.370 nan 0.000 0.446 24 I N 3.461 123.987 120.570 -0.073 0.000 2.312 24 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 24 I C -0.076 175.960 176.117 -0.135 0.000 1.008 24 I CA -0.424 60.807 61.300 -0.115 0.000 1.226 24 I CB 0.503 38.452 38.000 -0.087 0.000 1.371 24 I HN 0.131 nan 8.210 nan 0.000 0.468 25 L N 6.364 127.464 121.223 -0.205 0.000 2.307 25 L HA 0.397 4.737 4.340 -0.000 0.000 0.284 25 L C 0.533 177.291 176.870 -0.186 0.000 1.023 25 L CA -0.684 54.030 54.840 -0.209 0.000 0.810 25 L CB 1.255 43.116 42.059 -0.330 0.000 1.231 25 L HN 0.401 nan 8.230 nan 0.000 0.423 26 K N 2.530 122.847 120.400 -0.139 0.000 2.278 26 K HA 0.276 4.596 4.320 -0.000 0.000 0.289 26 K C -0.396 176.110 176.600 -0.155 0.000 1.080 26 K CA -0.088 56.121 56.287 -0.131 0.000 0.934 26 K CB 0.869 33.315 32.500 -0.090 0.000 1.093 26 K HN 0.328 nan 8.250 nan 0.000 0.459 35 N N -0.649 118.050 118.700 -0.001 0.000 2.809 35 N HA -0.204 4.536 4.740 -0.000 0.000 0.244 35 N C -1.517 173.893 175.510 -0.166 0.000 1.018 35 N CA 1.620 54.638 53.050 -0.053 0.000 0.917 35 N CB -0.461 38.068 38.487 0.070 0.000 1.130 35 N HN 0.474 nan 8.380 nan 0.000 0.591 36 W N 0.274 121.538 121.300 -0.059 0.000 2.884 36 W HA 0.452 5.112 4.660 -0.000 0.000 0.336 36 W C -0.792 175.792 176.519 0.108 0.000 1.038 36 W CA -0.585 56.810 57.345 0.084 0.000 1.247 36 W CB 0.421 29.980 29.460 0.165 0.000 1.351 36 W HN -0.085 nan 8.180 nan 0.000 0.446 37 Y N 2.608 123.055 120.300 0.245 0.000 2.301 37 Y HA 0.287 4.837 4.550 -0.000 0.000 0.325 37 Y C 0.912 176.802 175.900 -0.018 0.000 1.203 37 Y CA -0.426 57.736 58.100 0.104 0.000 1.255 37 Y CB 0.964 39.414 38.460 -0.016 0.000 1.232 37 Y HN 0.070 nan 8.280 nan 0.000 0.501 38 K N 2.307 122.649 120.400 -0.098 0.000 2.205 38 K HA 0.752 5.072 4.320 -0.000 0.000 0.279 38 K C -0.897 175.567 176.600 -0.228 0.000 1.027 38 K CA -0.030 55.882 56.287 -0.626 0.000 0.932 38 K CB 0.726 32.793 32.500 -0.722 0.000 1.032 38 K HN 0.877 nan 8.250 nan 0.000 0.466 39 A N 3.168 125.866 122.820 -0.203 0.000 2.557 39 A HA 0.543 4.863 4.320 -0.000 0.000 0.292 39 A C -1.765 175.776 177.584 -0.072 0.000 1.139 39 A CA -0.837 51.133 52.037 -0.111 0.000 0.665 39 A CB 1.153 20.094 19.000 -0.098 0.000 1.285 39 A HN 0.746 nan 8.150 nan 0.000 0.433 40 E N -0.475 119.690 120.200 -0.058 0.000 2.383 40 E HA 0.665 5.015 4.350 -0.000 0.000 0.275 40 E C -0.643 175.946 176.600 -0.018 0.000 0.918 40 E CA -0.813 55.574 56.400 -0.023 0.000 0.764 40 E CB 1.794 31.478 29.700 -0.027 0.000 1.252 40 E HN 0.547 nan 8.360 nan 0.000 0.449 41 L N 1.690 122.922 121.223 0.015 0.000 3.468 41 L HA 0.263 4.603 4.340 -0.000 0.000 0.181 41 L C 1.003 177.883 176.870 0.017 0.000 1.344 41 L CA 0.676 55.529 54.840 0.021 0.000 1.236 41 L CB -0.240 41.861 42.059 0.071 0.000 1.635 41 L HN 0.810 nan 8.230 nan 0.000 0.759 42 N N -0.462 118.257 118.700 0.032 0.000 2.336 42 N HA 0.186 4.926 4.740 -0.000 0.000 0.189 42 N C 0.935 176.456 175.510 0.019 0.000 1.113 42 N CA 1.004 54.070 53.050 0.025 0.000 0.858 42 N CB 1.130 39.636 38.487 0.033 0.000 0.970 42 N HN 0.663 nan 8.380 nan 0.000 0.471 43 G N 0.173 108.984 108.800 0.017 0.000 3.465 43 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.196 43 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.196 43 G C -0.463 174.448 174.900 0.018 0.000 1.170 43 G CA -0.567 44.541 45.100 0.013 0.000 0.887 43 G HN 0.289 nan 8.290 nan 0.000 0.444 44 K N 1.964 122.380 120.400 0.027 0.000 2.218 44 K HA 0.527 4.847 4.320 -0.000 0.000 0.276 44 K C -0.534 176.092 176.600 0.043 0.000 1.022 44 K CA 0.426 56.734 56.287 0.035 0.000 0.946 44 K CB 1.063 33.587 32.500 0.040 0.000 1.000 44 K HN 0.632 nan 8.250 nan 0.000 0.468 45 D N -0.197 120.228 120.400 0.041 0.000 2.687 45 D HA 0.767 5.407 4.640 -0.000 0.000 0.264 45 D C 0.266 176.605 176.300 0.065 0.000 1.091 45 D CA -0.816 53.207 54.000 0.039 0.000 1.123 45 D CB 1.617 42.415 40.800 -0.003 0.000 1.407 45 D HN 0.538 nan 8.370 nan 0.000 0.591 46 G N -1.644 107.181 108.800 0.042 0.000 2.455 46 G HA2 0.304 4.264 3.960 -0.000 0.000 0.223 46 G HA3 0.304 4.264 3.960 -0.000 0.000 0.223 46 G C -1.774 173.110 174.900 -0.027 0.000 1.226 46 G CA -1.051 44.109 45.100 0.100 0.000 0.948 46 G HN 0.319 nan 8.290 nan 0.000 0.478 47 F N -0.101 119.979 119.950 0.216 0.000 2.440 47 F HA 0.877 5.404 4.527 -0.000 0.000 0.328 47 F C 0.372 176.435 175.800 0.438 0.000 1.070 47 F CA -0.500 57.690 58.000 0.316 0.000 1.011 47 F CB 1.915 41.091 39.000 0.293 0.000 1.226 47 F HN 0.269 nan 8.300 nan 0.000 0.491 48 I N 2.798 123.732 120.570 0.607 0.000 2.692 48 I HA 0.351 4.521 4.170 -0.000 0.000 0.293 48 I C -2.545 173.535 176.117 -0.061 0.000 1.200 48 I CA -2.173 59.315 61.300 0.313 0.000 1.036 48 I CB 2.584 40.723 38.000 0.232 0.000 1.258 48 I HN 0.251 nan 8.210 nan 0.000 0.421 49 P HA 0.168 nan 4.420 nan 0.000 0.275 49 P C 0.069 177.144 177.300 -0.375 0.000 1.228 49 P CA -0.438 61.931 63.100 -1.219 0.000 0.786 49 P CB 1.028 31.982 31.700 -1.242 0.000 0.927 50 K N 3.023 123.246 120.400 -0.295 0.000 2.057 50 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 50 K C 1.069 177.670 176.600 0.003 0.000 1.050 50 K CA 1.275 57.570 56.287 0.014 0.000 0.935 50 K CB -0.196 32.252 32.500 -0.087 0.000 0.715 50 K HN 0.448 nan 8.250 nan 0.000 0.439 51 N N -0.101 118.570 118.700 -0.048 0.000 2.466 51 N HA -0.081 4.659 4.740 -0.000 0.000 0.251 51 N C -0.415 174.980 175.510 -0.192 0.000 1.164 51 N CA 0.111 53.107 53.050 -0.090 0.000 0.888 51 N CB -0.066 38.371 38.487 -0.083 0.000 1.177 51 N HN 0.227 nan 8.380 nan 0.000 0.498 52 Y N 0.208 120.386 120.300 -0.203 0.000 2.500 52 Y HA 0.407 4.957 4.550 -0.000 0.000 0.246 52 Y C 0.603 176.359 175.900 -0.240 0.000 1.146 52 Y CA -0.704 57.271 58.100 -0.208 0.000 1.230 52 Y CB 0.581 39.065 38.460 0.040 0.000 1.214 52 Y HN 0.179 nan 8.280 nan 0.000 0.526 53 I N -2.428 118.069 120.570 -0.122 0.000 2.740 53 I HA 0.814 4.984 4.170 -0.000 0.000 0.303 53 I C -0.749 175.261 176.117 -0.178 0.000 1.044 53 I CA -1.097 60.086 61.300 -0.196 0.000 1.064 53 I CB 2.640 40.491 38.000 -0.248 0.000 1.249 53 I HN -0.216 nan 8.210 nan 0.000 0.433 54 E N 3.702 123.799 120.200 -0.171 0.000 2.433 54 E HA 0.486 4.836 4.350 -0.000 0.000 0.273 54 E C -1.103 175.413 176.600 -0.140 0.000 0.950 54 E CA -1.030 55.300 56.400 -0.116 0.000 0.796 54 E CB 2.188 31.824 29.700 -0.106 0.000 1.330 54 E HN 0.773 nan 8.360 nan 0.000 0.455 55 M N 2.140 121.668 119.600 -0.121 0.000 2.251 55 M HA 0.045 4.525 4.480 -0.000 0.000 0.343 55 M C -0.145 176.056 176.300 -0.165 0.000 1.245 55 M CA 0.408 55.613 55.300 -0.158 0.000 1.061 55 M CB 0.368 32.870 32.600 -0.163 0.000 1.723 55 M HN 0.381 nan 8.290 nan 0.000 0.449 56 K N 7.102 127.391 120.400 -0.184 0.000 2.351 56 K HA 0.209 4.529 4.320 -0.000 0.000 0.287 56 K C -2.310 174.173 176.600 -0.195 0.000 1.068 56 K CA -1.339 54.838 56.287 -0.182 0.000 0.998 56 K CB 0.175 32.558 32.500 -0.195 0.000 0.968 56 K HN 0.357 nan 8.250 nan 0.000 0.464 57 P HA -0.058 nan 4.420 nan 0.000 0.275 57 P C -0.632 176.522 177.300 -0.243 0.000 1.270 57 P CA -0.248 62.744 63.100 -0.180 0.000 0.791 57 P CB 0.351 31.969 31.700 -0.136 0.000 1.089 58 H N 1.221 120.088 119.070 -0.338 0.000 2.886 58 H HA 0.035 4.591 4.556 -0.000 0.000 0.329 58 H C -1.475 173.576 175.328 -0.462 0.000 1.044 58 H CA -1.036 54.744 56.048 -0.446 0.000 1.456 58 H CB 0.715 30.174 29.762 -0.505 0.000 1.464 58 H HN 0.174 nan 8.280 nan 0.000 0.573 59 P HA -0.094 nan 4.420 nan 0.000 0.217 59 P C 1.097 178.394 177.300 -0.006 0.000 1.154 59 P CA 1.361 64.293 63.100 -0.280 0.000 0.841 59 P CB 0.147 31.663 31.700 -0.307 0.000 0.788 60 W N -3.892 117.528 121.300 0.201 0.000 2.592 60 W HA 0.381 5.041 4.660 -0.000 0.000 0.306 60 W C -0.251 176.304 176.519 0.061 0.000 0.991 60 W CA -0.408 56.979 57.345 0.070 0.000 1.430 60 W CB -0.666 28.682 29.460 -0.187 0.000 1.017 60 W HN -0.240 nan 8.180 nan 0.000 0.557 61 F N 2.232 121.999 119.950 -0.304 0.000 2.404 61 F HA 0.346 4.873 4.527 -0.000 0.000 0.359 61 F C -0.351 175.135 175.800 -0.525 0.000 1.134 61 F CA -0.840 56.898 58.000 -0.436 0.000 1.160 61 F CB 0.241 38.673 39.000 -0.946 0.000 1.186 61 F HN -0.285 nan 8.300 nan 0.000 0.526 62 F N 4.788 124.397 119.950 -0.569 0.000 2.925 62 F HA 0.340 4.866 4.527 -0.000 0.000 0.302 62 F C 1.283 176.844 175.800 -0.399 0.000 1.189 62 F CA 0.196 57.993 58.000 -0.339 0.000 1.346 62 F CB -0.226 38.660 39.000 -0.191 0.000 0.954 62 F HN 0.762 nan 8.300 nan 0.000 0.506 63 G N 1.260 109.720 108.800 -0.565 0.000 2.627 63 G HA2 -0.377 3.582 3.960 -0.000 0.000 0.312 63 G HA3 -0.377 3.582 3.960 -0.000 0.000 0.312 63 G C 0.850 175.682 174.900 -0.113 0.000 1.299 63 G CA 0.113 45.099 45.100 -0.189 0.000 0.989 63 G HN 0.397 nan 8.290 nan 0.000 0.547 64 K N 0.045 120.453 120.400 0.014 0.000 2.862 64 K HA 0.293 4.613 4.320 -0.000 0.000 0.229 64 K C 0.473 177.083 176.600 0.016 0.000 1.107 64 K CA -0.474 55.832 56.287 0.031 0.000 1.222 64 K CB 0.119 32.650 32.500 0.052 0.000 1.067 64 K HN 0.323 nan 8.250 nan 0.000 0.464 65 I N 3.636 124.211 120.570 0.008 0.000 2.671 65 I HA -0.036 4.134 4.170 -0.000 0.000 0.285 65 I C -2.186 173.930 176.117 -0.001 0.000 1.148 65 I CA -2.175 59.134 61.300 0.016 0.000 1.386 65 I CB 0.134 38.153 38.000 0.032 0.000 1.406 65 I HN 0.086 nan 8.210 nan 0.000 0.540 66 P HA 0.006 nan 4.420 nan 0.000 0.268 66 P C 0.565 177.857 177.300 -0.012 0.000 1.205 66 P CA -0.206 62.889 63.100 -0.009 0.000 0.771 66 P CB 0.460 32.158 31.700 -0.004 0.000 0.858 67 R N 3.368 123.851 120.500 -0.029 0.000 2.140 67 R HA -0.291 4.049 4.340 -0.000 0.000 0.250 67 R C 1.704 178.022 176.300 0.031 0.000 1.150 67 R CA 2.415 58.501 56.100 -0.024 0.000 0.966 67 R CB -1.007 29.250 30.300 -0.071 0.000 0.869 67 R HN 0.530 nan 8.270 nan 0.000 0.445 68 A N 1.460 124.288 122.820 0.014 0.000 1.849 68 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 68 A C 2.153 179.743 177.584 0.010 0.000 1.202 68 A CA 2.201 54.247 52.037 0.015 0.000 0.629 68 A CB -0.723 18.280 19.000 0.005 0.000 0.834 68 A HN 0.412 nan 8.150 nan 0.000 0.447 69 K N -0.065 120.334 120.400 -0.002 0.000 2.063 69 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 69 K C 2.011 178.592 176.600 -0.032 0.000 1.048 69 K CA 1.869 58.146 56.287 -0.018 0.000 0.928 69 K CB -0.684 31.805 32.500 -0.019 0.000 0.713 69 K HN 0.394 nan 8.250 nan 0.000 0.442 70 A N 0.750 123.562 122.820 -0.012 0.000 1.873 70 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 70 A C 2.089 179.681 177.584 0.014 0.000 1.193 70 A CA 2.164 54.200 52.037 -0.002 0.000 0.629 70 A CB -0.848 18.202 19.000 0.084 0.000 0.826 70 A HN 0.549 nan 8.150 nan 0.000 0.447 71 E N -0.327 119.906 120.200 0.056 0.000 2.021 71 E HA -0.236 4.113 4.350 -0.000 0.000 0.200 71 E C 1.981 178.579 176.600 -0.003 0.000 1.015 71 E CA 1.666 58.088 56.400 0.037 0.000 0.824 71 E CB -0.240 29.490 29.700 0.049 0.000 0.762 71 E HN 0.740 nan 8.360 nan 0.000 0.454 72 E N 0.341 120.536 120.200 -0.008 0.000 1.998 72 E HA -0.298 4.052 4.350 -0.000 0.000 0.221 72 E C 2.256 178.837 176.600 -0.033 0.000 1.018 72 E CA 2.172 58.561 56.400 -0.019 0.000 0.891 72 E CB -0.429 29.260 29.700 -0.019 0.000 0.807 72 E HN 0.392 nan 8.360 nan 0.000 0.523 73 M N 0.281 119.847 119.600 -0.057 0.000 2.202 73 M HA -0.110 4.370 4.480 -0.000 0.000 0.262 73 M C 2.296 178.551 176.300 -0.074 0.000 1.063 73 M CA 1.414 56.668 55.300 -0.076 0.000 1.097 73 M CB -0.311 32.210 32.600 -0.132 0.000 1.382 73 M HN 0.095 nan 8.290 nan 0.000 0.413 74 L N 1.563 122.738 121.223 -0.080 0.000 2.056 74 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 74 L C 2.918 179.780 176.870 -0.014 0.000 1.078 74 L CA 2.276 57.083 54.840 -0.055 0.000 0.749 74 L CB -0.759 41.274 42.059 -0.043 0.000 0.901 74 L HN 0.648 nan 8.230 nan 0.000 0.433 75 S N -0.558 115.133 115.700 -0.015 0.000 2.383 75 S HA -0.228 4.242 4.470 -0.000 0.000 0.229 75 S C 1.509 176.113 174.600 0.007 0.000 1.030 75 S CA 1.102 59.298 58.200 -0.006 0.000 1.002 75 S CB -0.683 62.508 63.200 -0.014 0.000 0.829 75 S HN 0.515 nan 8.310 nan 0.000 0.467 76 K N 1.981 122.384 120.400 0.005 0.000 3.277 76 K HA 0.265 4.585 4.320 -0.000 0.000 0.280 76 K C -0.166 176.457 176.600 0.038 0.000 1.182 76 K CA 0.083 56.379 56.287 0.015 0.000 1.219 76 K CB 0.037 32.540 32.500 0.004 0.000 1.373 76 K HN 0.371 nan 8.250 nan 0.000 0.392 77 Q N 0.426 120.266 119.800 0.067 0.000 2.342 77 Q HA 0.271 4.611 4.340 -0.000 0.000 0.267 77 Q C -0.270 175.836 176.000 0.176 0.000 1.038 77 Q CA -0.628 55.261 55.803 0.143 0.000 0.832 77 Q CB 1.864 30.716 28.738 0.189 0.000 1.323 77 Q HN 0.160 nan 8.270 nan 0.000 0.448 78 R N 2.641 123.230 120.500 0.148 0.000 4.609 78 R HA 0.099 4.439 4.340 -0.000 0.000 0.235 78 R C -0.833 175.503 176.300 0.061 0.000 1.836 78 R CA 0.070 56.195 56.100 0.041 0.000 1.564 78 R CB -0.349 29.906 30.300 -0.075 0.000 1.382 78 R HN 0.518 nan 8.270 nan 0.000 0.776 79 H N -3.152 115.950 119.070 0.053 0.000 2.869 79 H HA 0.064 4.620 4.556 -0.000 0.000 0.265 79 H C -1.652 173.722 175.328 0.078 0.000 1.227 79 H CA -1.535 54.553 56.048 0.067 0.000 1.677 79 H CB -0.700 29.110 29.762 0.081 0.000 1.927 79 H HN -0.108 nan 8.280 nan 0.000 0.495 80 D N 1.083 121.573 120.400 0.151 0.000 2.382 80 D HA 0.433 5.073 4.640 -0.000 0.000 0.245 80 D C 1.615 177.920 176.300 0.008 0.000 1.120 80 D CA 2.127 56.170 54.000 0.073 0.000 0.890 80 D CB 0.952 41.793 40.800 0.068 0.000 1.201 80 D HN 1.022 nan 8.370 nan 0.000 0.433 81 G N 0.987 109.786 108.800 -0.002 0.000 2.175 81 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.244 81 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.244 81 G C 0.561 175.480 174.900 0.032 0.000 0.982 81 G CA 0.205 45.301 45.100 -0.007 0.000 0.641 81 G HN 0.854 nan 8.290 nan 0.000 0.527 82 A N -0.009 122.741 122.820 -0.116 0.000 2.555 82 A HA 0.646 4.966 4.320 -0.000 0.000 0.233 82 A C 0.104 177.790 177.584 0.171 0.000 1.060 82 A CA 1.308 53.268 52.037 -0.128 0.000 0.759 82 A CB -0.084 18.752 19.000 -0.273 0.000 0.995 82 A HN 1.930 nan 8.150 nan 0.000 0.506 83 F N -0.482 119.440 119.950 -0.046 0.000 2.741 83 F HA 0.724 5.251 4.527 -0.000 0.000 0.313 83 F C -1.233 174.624 175.800 0.094 0.000 1.153 83 F CA -1.541 56.461 58.000 0.003 0.000 0.931 83 F CB 0.711 39.697 39.000 -0.023 0.000 1.335 83 F HN 0.661 nan 8.300 nan 0.000 0.460 84 L N 0.349 121.658 121.223 0.143 0.000 2.403 84 L HA 0.819 5.159 4.340 -0.000 0.000 0.253 84 L C -1.514 175.522 176.870 0.276 0.000 1.045 84 L CA -1.107 53.843 54.840 0.183 0.000 0.845 84 L CB 2.493 44.601 42.059 0.082 0.000 1.447 84 L HN 0.746 nan 8.230 nan 0.000 0.411 85 I N 1.691 122.400 120.570 0.232 0.000 2.466 85 I HA 0.568 4.738 4.170 -0.000 0.000 0.289 85 I C -0.936 175.064 176.117 -0.194 0.000 1.026 85 I CA -0.496 60.855 61.300 0.086 0.000 1.078 85 I CB 1.914 40.005 38.000 0.152 0.000 1.249 85 I HN 0.818 nan 8.210 nan 0.000 0.429 86 R N 5.144 125.580 120.500 -0.107 0.000 2.771 86 R HA 0.567 4.907 4.340 -0.000 0.000 0.274 86 R C -1.283 175.114 176.300 0.161 0.000 0.987 86 R CA -0.736 55.256 56.100 -0.180 0.000 0.908 86 R CB 2.579 32.835 30.300 -0.073 0.000 1.213 86 R HN 0.626 nan 8.270 nan 0.000 0.468 87 E N 0.751 121.091 120.200 0.233 0.000 2.312 87 E HA 0.200 4.550 4.350 -0.000 0.000 0.259 87 E C -1.068 175.611 176.600 0.131 0.000 1.122 87 E CA -0.608 56.035 56.400 0.405 0.000 0.922 87 E CB 1.450 31.464 29.700 0.523 0.000 1.109 87 E HN 0.525 nan 8.360 nan 0.000 0.442 88 S N 1.609 117.338 115.700 0.049 0.000 2.577 88 S HA 0.082 4.552 4.470 -0.000 0.000 0.294 88 S C 0.421 175.024 174.600 0.004 0.000 1.161 88 S CA -0.461 57.747 58.200 0.013 0.000 1.143 88 S CB 0.738 63.931 63.200 -0.011 0.000 0.991 88 S HN 0.738 nan 8.310 nan 0.000 0.475 89 E N 3.358 123.566 120.200 0.014 0.000 2.434 89 E HA -0.318 4.032 4.350 -0.000 0.000 0.245 89 E C 1.671 178.273 176.600 0.004 0.000 1.097 89 E CA 2.982 59.390 56.400 0.012 0.000 1.123 89 E CB -0.411 29.294 29.700 0.008 0.000 0.977 89 E HN 0.733 nan 8.360 nan 0.000 0.480 90 S N -0.211 115.487 115.700 -0.004 0.000 2.331 90 S HA 0.105 4.575 4.470 -0.000 0.000 0.208 90 S C 1.224 175.817 174.600 -0.013 0.000 1.032 90 S CA 0.419 58.615 58.200 -0.008 0.000 0.991 90 S CB -0.602 62.592 63.200 -0.010 0.000 0.980 90 S HN 0.481 nan 8.310 nan 0.000 0.433 91 A N 3.931 126.739 122.820 -0.020 0.000 2.544 91 A HA 0.521 4.841 4.320 -0.000 0.000 0.301 91 A C -1.254 176.304 177.584 -0.044 0.000 1.368 91 A CA -1.561 50.459 52.037 -0.029 0.000 1.045 91 A CB -0.212 18.769 19.000 -0.032 0.000 1.129 91 A HN 0.412 nan 8.150 nan 0.000 0.540 92 P HA -0.160 nan 4.420 nan 0.000 0.211 92 P C 1.682 178.915 177.300 -0.112 0.000 1.179 92 P CA 1.967 65.038 63.100 -0.048 0.000 0.910 92 P CB -0.097 31.586 31.700 -0.028 0.000 0.785 93 G N -0.722 108.007 108.800 -0.118 0.000 2.615 93 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.213 93 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.213 93 G C -0.055 174.648 174.900 -0.328 0.000 1.135 93 G CA 0.394 45.384 45.100 -0.183 0.000 0.772 93 G HN 0.259 nan 8.290 nan 0.000 0.542 94 D N -0.855 119.360 120.400 -0.308 0.000 2.252 94 D HA 0.587 5.227 4.640 -0.000 0.000 0.245 94 D C -0.651 175.446 176.300 -0.338 0.000 1.009 94 D CA -0.492 53.330 54.000 -0.298 0.000 0.870 94 D CB 1.574 42.308 40.800 -0.109 0.000 1.251 94 D HN -0.108 nan 8.370 nan 0.000 0.460 95 F N 0.377 120.374 119.950 0.078 0.000 2.538 95 F HA 0.568 5.095 4.527 -0.000 0.000 0.325 95 F C 0.495 176.314 175.800 0.031 0.000 1.066 95 F CA -1.073 56.964 58.000 0.061 0.000 0.946 95 F CB 1.796 40.838 39.000 0.071 0.000 1.199 95 F HN 0.175 nan 8.300 nan 0.000 0.473 96 S N 2.385 118.240 115.700 0.258 0.000 2.572 96 S HA 0.624 5.094 4.470 -0.000 0.000 0.274 96 S C -1.302 173.398 174.600 0.166 0.000 1.150 96 S CA -0.832 57.462 58.200 0.157 0.000 0.944 96 S CB 1.259 64.505 63.200 0.078 0.000 1.071 96 S HN 0.727 nan 8.310 nan 0.000 0.479 97 L N 2.515 123.847 121.223 0.182 0.000 2.395 97 L HA 0.646 4.986 4.340 -0.000 0.000 0.269 97 L C -0.532 176.551 176.870 0.354 0.000 1.133 97 L CA -0.045 54.911 54.840 0.192 0.000 0.812 97 L CB 1.509 43.588 42.059 0.033 0.000 1.125 97 L HN 0.926 nan 8.230 nan 0.000 0.452 98 S N 2.789 118.682 115.700 0.321 0.000 2.594 98 S HA 0.598 5.068 4.470 -0.000 0.000 0.296 98 S C -0.891 173.823 174.600 0.190 0.000 1.124 98 S CA -0.537 57.841 58.200 0.297 0.000 1.011 98 S CB 1.972 65.365 63.200 0.322 0.000 1.016 98 S HN 0.327 nan 8.310 nan 0.000 0.485 99 V N 2.850 122.843 119.914 0.132 0.000 2.823 99 V HA 0.482 4.602 4.120 -0.000 0.000 0.312 99 V C -0.163 175.986 176.094 0.091 0.000 1.072 99 V CA -1.099 61.281 62.300 0.134 0.000 0.937 99 V CB 2.195 34.111 31.823 0.154 0.000 1.013 99 V HN 0.836 nan 8.190 nan 0.000 0.430 100 K N 3.992 124.442 120.400 0.084 0.000 2.127 100 K HA 0.216 4.536 4.320 -0.000 0.000 0.261 100 K C -0.901 175.788 176.600 0.147 0.000 1.129 100 K CA -0.207 56.127 56.287 0.077 0.000 0.993 100 K CB -0.036 32.489 32.500 0.043 0.000 1.410 100 K HN 0.405 nan 8.250 nan 0.000 0.380 101 F N 5.216 125.153 119.950 -0.021 0.000 2.375 101 F HA 0.399 4.926 4.527 -0.000 0.000 0.362 101 F C 1.026 176.813 175.800 -0.022 0.000 1.129 101 F CA -0.069 57.918 58.000 -0.021 0.000 1.154 101 F CB -0.036 38.949 39.000 -0.025 0.000 1.205 101 F HN 0.827 nan 8.300 nan 0.000 0.513 102 G N 6.077 115.039 108.800 0.270 0.000 4.862 102 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.344 102 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.344 102 G C 0.964 175.860 174.900 -0.006 0.000 1.365 102 G CA 0.866 46.006 45.100 0.067 0.000 1.066 102 G HN 0.972 nan 8.290 nan 0.000 0.808 103 N N 1.502 120.146 118.700 -0.094 0.000 2.118 103 N HA 0.207 4.947 4.740 -0.000 0.000 0.226 103 N C -0.382 175.074 175.510 -0.088 0.000 1.305 103 N CA 1.216 54.221 53.050 -0.075 0.000 0.890 103 N CB 0.767 39.198 38.487 -0.093 0.000 1.118 103 N HN 0.678 nan 8.380 nan 0.000 0.511 104 D N -0.097 120.225 120.400 -0.129 0.000 2.547 104 D HA 0.327 4.967 4.640 -0.000 0.000 0.231 104 D C -0.572 175.693 176.300 -0.059 0.000 1.099 104 D CA -0.862 53.070 54.000 -0.115 0.000 0.901 104 D CB 1.797 42.491 40.800 -0.176 0.000 1.478 104 D HN -0.155 nan 8.370 nan 0.000 0.471 105 V N 0.543 120.409 119.914 -0.079 0.000 2.405 105 V HA 0.280 4.400 4.120 -0.000 0.000 0.264 105 V C 0.178 176.127 176.094 -0.242 0.000 1.048 105 V CA -0.382 61.836 62.300 -0.137 0.000 0.966 105 V CB 0.126 31.842 31.823 -0.178 0.000 1.015 105 V HN 0.548 nan 8.190 nan 0.000 0.477 106 Q N 4.134 123.842 119.800 -0.153 0.000 2.333 106 Q HA 0.368 4.708 4.340 -0.000 0.000 0.265 106 Q C -0.640 175.205 176.000 -0.258 0.000 0.989 106 Q CA -0.618 55.080 55.803 -0.175 0.000 0.842 106 Q CB 0.977 29.742 28.738 0.046 0.000 1.262 106 Q HN 0.827 nan 8.270 nan 0.000 0.451 107 H N 2.495 121.527 119.070 -0.062 0.000 2.500 107 H HA 0.451 5.007 4.556 -0.000 0.000 0.351 107 H C -0.882 174.312 175.328 -0.222 0.000 1.281 107 H CA -0.182 55.872 56.048 0.010 0.000 1.368 107 H CB 0.762 30.538 29.762 0.023 0.000 1.616 107 H HN 0.513 nan 8.280 nan 0.000 0.591 108 F N -0.044 120.014 119.950 0.179 0.000 2.722 108 F HA 0.189 4.716 4.527 0.000 0.000 0.336 108 F C 0.019 175.829 175.800 0.016 0.000 1.216 108 F CA -0.870 57.173 58.000 0.072 0.000 1.065 108 F CB 1.239 40.213 39.000 -0.044 0.000 1.325 108 F HN 0.107 nan 8.300 nan 0.000 0.524 109 K N 2.481 122.977 120.400 0.160 0.000 2.412 109 K HA 0.433 4.753 4.320 -0.000 0.000 0.281 109 K C -0.577 176.026 176.600 0.006 0.000 1.027 109 K CA -0.314 56.017 56.287 0.072 0.000 0.989 109 K CB 1.383 33.901 32.500 0.030 0.000 0.935 109 K HN 0.354 nan 8.250 nan 0.000 0.475 110 V N 6.114 126.047 119.914 0.032 0.000 2.364 110 V HA 0.272 4.392 4.120 -0.000 0.000 0.272 110 V C 0.076 176.174 176.094 0.007 0.000 1.036 110 V CA -0.667 61.635 62.300 0.002 0.000 0.880 110 V CB 0.551 32.431 31.823 0.094 0.000 0.991 110 V HN 0.531 nan 8.190 nan 0.000 0.460 111 L N 5.094 126.188 121.223 -0.215 0.000 2.330 111 L HA 0.739 5.079 4.340 -0.000 0.000 0.271 111 L C 0.003 176.707 176.870 -0.276 0.000 1.013 111 L CA -0.785 53.876 54.840 -0.299 0.000 0.816 111 L CB 1.660 43.381 42.059 -0.563 0.000 1.287 111 L HN 0.584 nan 8.230 nan 0.000 0.435 112 R N 0.995 121.429 120.500 -0.111 0.000 2.534 112 R HA 0.291 4.631 4.340 -0.000 0.000 0.301 112 R C -1.159 175.170 176.300 0.049 0.000 0.961 112 R CA -0.593 55.447 56.100 -0.100 0.000 0.871 112 R CB 1.524 31.659 30.300 -0.275 0.000 1.170 112 R HN 0.799 nan 8.270 nan 0.000 0.446 113 D N 3.683 124.202 120.400 0.199 0.000 3.168 113 D HA 0.226 4.866 4.640 -0.000 0.000 0.255 113 D C 1.013 177.344 176.300 0.051 0.000 1.314 113 D CA 0.150 54.281 54.000 0.219 0.000 0.900 113 D CB 0.776 41.701 40.800 0.209 0.000 1.072 113 D HN 0.864 nan 8.370 nan 0.000 0.487 114 G N 0.607 109.415 108.800 0.012 0.000 4.039 114 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.220 114 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.220 114 G C 1.077 175.961 174.900 -0.025 0.000 1.391 114 G CA 0.097 45.193 45.100 -0.007 0.000 0.920 114 G HN 1.091 nan 8.290 nan 0.000 0.599 115 A N 1.198 124.001 122.820 -0.029 0.000 2.503 115 A HA 0.596 4.916 4.320 -0.000 0.000 0.263 115 A C 2.304 179.858 177.584 -0.050 0.000 1.360 115 A CA 1.589 53.605 52.037 -0.034 0.000 0.969 115 A CB -1.141 17.839 19.000 -0.034 0.000 1.000 115 A HN 2.663 nan 8.150 nan 0.000 0.530 116 G N -0.424 108.329 108.800 -0.078 0.000 2.179 116 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 116 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 116 G C 0.134 174.875 174.900 -0.265 0.000 0.977 116 G CA 0.435 45.449 45.100 -0.143 0.000 0.641 116 G HN 0.477 nan 8.290 nan 0.000 0.533 117 K N 0.220 120.518 120.400 -0.170 0.000 2.172 117 K HA 0.528 4.848 4.320 -0.000 0.000 0.276 117 K C -0.444 176.111 176.600 -0.075 0.000 1.013 117 K CA -0.697 55.521 56.287 -0.115 0.000 0.913 117 K CB 1.017 33.516 32.500 -0.001 0.000 1.055 117 K HN 0.217 nan 8.250 nan 0.000 0.461 118 Y N 2.664 123.107 120.300 0.238 0.000 2.308 118 Y HA 0.358 4.908 4.550 -0.000 0.000 0.329 118 Y C 0.265 176.370 175.900 0.343 0.000 1.111 118 Y CA -0.542 57.697 58.100 0.232 0.000 1.179 118 Y CB 0.573 39.163 38.460 0.217 0.000 1.201 118 Y HN 0.509 nan 8.280 nan 0.000 0.483 119 F N -0.007 120.078 119.950 0.224 0.000 2.654 119 F HA 0.584 5.111 4.527 -0.000 0.000 0.308 119 F C -1.385 174.427 175.800 0.021 0.000 1.108 119 F CA -1.242 56.812 58.000 0.090 0.000 0.957 119 F CB 0.610 39.571 39.000 -0.064 0.000 1.309 119 F HN 0.180 nan 8.300 nan 0.000 0.446 120 L N 0.679 121.892 121.223 -0.017 0.000 2.269 120 L HA 0.273 4.613 4.340 -0.000 0.000 0.200 120 L C 1.033 177.525 176.870 -0.631 0.000 1.069 120 L CA 0.971 55.485 54.840 -0.543 0.000 0.804 120 L CB -0.445 41.054 42.059 -0.933 0.000 0.987 120 L HN 0.808 nan 8.230 nan 0.000 0.468 121 W N -3.091 118.428 121.300 0.366 0.000 4.754 121 W HA 0.319 4.979 4.660 -0.000 0.000 0.168 121 W C 1.711 178.380 176.519 0.250 0.000 3.340 121 W CA 0.155 57.693 57.345 0.322 0.000 1.592 121 W CB -0.136 29.448 29.460 0.206 0.000 1.796 121 W HN -0.384 nan 8.180 nan 0.000 0.674 122 V N 1.508 121.676 119.914 0.423 0.000 2.436 122 V HA -0.018 4.102 4.120 -0.000 0.000 0.240 122 V C 0.788 176.853 176.094 -0.049 0.000 1.040 122 V CA 1.147 63.538 62.300 0.151 0.000 1.052 122 V CB -0.229 31.687 31.823 0.156 0.000 0.707 122 V HN -0.048 nan 8.190 nan 0.000 0.469 123 V N -0.613 119.233 119.914 -0.114 0.000 2.532 123 V HA 0.557 4.677 4.120 -0.000 0.000 0.295 123 V C -0.459 175.180 176.094 -0.758 0.000 1.041 123 V CA -0.984 61.050 62.300 -0.443 0.000 0.926 123 V CB 1.186 32.664 31.823 -0.575 0.000 0.992 123 V HN 0.257 nan 8.190 nan 0.000 0.457 124 K N 3.524 123.477 120.400 -0.746 0.000 2.110 124 K HA 0.761 5.081 4.320 -0.000 0.000 0.263 124 K C -1.320 174.752 176.600 -0.880 0.000 0.975 124 K CA -0.180 55.736 56.287 -0.617 0.000 0.895 124 K CB 1.501 33.807 32.500 -0.324 0.000 1.060 124 K HN 0.687 nan 8.250 nan 0.000 0.448 125 F N 0.074 120.044 119.950 0.034 0.000 2.620 125 F HA 0.316 4.843 4.527 -0.000 0.000 0.320 125 F C 0.630 176.495 175.800 0.108 0.000 1.069 125 F CA -1.095 56.925 58.000 0.033 0.000 0.953 125 F CB 1.306 40.320 39.000 0.023 0.000 1.322 125 F HN 0.414 nan 8.300 nan 0.000 0.479 126 N N -0.269 118.608 118.700 0.295 0.000 2.280 126 N HA 0.159 4.898 4.740 -0.000 0.000 0.192 126 N C -0.936 174.765 175.510 0.317 0.000 1.109 126 N CA 0.030 53.219 53.050 0.232 0.000 0.855 126 N CB 0.456 39.028 38.487 0.142 0.000 0.974 126 N HN 0.551 nan 8.380 nan 0.000 0.482 127 S N -1.733 114.183 115.700 0.360 0.000 2.543 127 S HA 0.294 4.764 4.470 -0.000 0.000 0.274 127 S C 0.386 175.034 174.600 0.080 0.000 1.149 127 S CA -0.866 57.490 58.200 0.261 0.000 0.866 127 S CB 0.551 63.847 63.200 0.160 0.000 1.111 127 S HN -0.052 nan 8.310 nan 0.000 0.457 128 L N 1.411 122.551 121.223 -0.140 0.000 2.043 128 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 128 L C 2.173 178.890 176.870 -0.256 0.000 1.075 128 L CA 1.929 56.597 54.840 -0.285 0.000 0.752 128 L CB -1.026 40.845 42.059 -0.314 0.000 0.891 128 L HN 0.696 nan 8.230 nan 0.000 0.432 129 N N 0.148 118.847 118.700 -0.001 0.000 2.043 129 N HA -0.246 4.494 4.740 -0.000 0.000 0.193 129 N C 1.716 177.174 175.510 -0.085 0.000 1.037 129 N CA 1.473 54.580 53.050 0.095 0.000 0.851 129 N CB -0.346 38.314 38.487 0.288 0.000 1.027 129 N HN 0.338 nan 8.380 nan 0.000 0.422 130 E N 0.518 120.685 120.200 -0.055 0.000 2.097 130 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 130 E C 1.901 178.240 176.600 -0.436 0.000 1.000 130 E CA 0.764 57.106 56.400 -0.098 0.000 0.804 130 E CB -0.167 29.570 29.700 0.061 0.000 0.740 130 E HN 0.368 nan 8.360 nan 0.000 0.454 131 L N 0.039 120.857 121.223 -0.675 0.000 2.017 131 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 131 L C 2.317 178.747 176.870 -0.734 0.000 1.073 131 L CA 1.170 55.239 54.840 -1.286 0.000 0.745 131 L CB -0.229 41.423 42.059 -0.680 0.000 0.894 131 L HN 0.084 nan 8.230 nan 0.000 0.432 132 V N 0.626 120.212 119.914 -0.546 0.000 2.237 132 V HA -0.313 3.807 4.120 -0.000 0.000 0.245 132 V C 2.265 178.139 176.094 -0.367 0.000 1.046 132 V CA 2.246 64.226 62.300 -0.533 0.000 1.007 132 V CB -0.768 30.594 31.823 -0.769 0.000 0.638 132 V HN 0.541 nan 8.190 nan 0.000 0.445 133 D N -0.960 119.292 120.400 -0.247 0.000 2.149 133 D HA -0.244 4.396 4.640 -0.000 0.000 0.198 133 D C 1.938 178.119 176.300 -0.198 0.000 0.990 133 D CA 1.769 55.677 54.000 -0.152 0.000 0.839 133 D CB -0.438 40.321 40.800 -0.069 0.000 0.948 133 D HN 0.611 nan 8.370 nan 0.000 0.460 134 Y N 1.178 121.245 120.300 -0.389 0.000 2.165 134 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 134 Y C 1.506 177.160 175.900 -0.409 0.000 1.155 134 Y CA 1.754 59.602 58.100 -0.419 0.000 1.164 134 Y CB -0.492 37.569 38.460 -0.665 0.000 0.978 134 Y HN 0.130 nan 8.280 nan 0.000 0.513 135 H N -0.589 118.301 119.070 -0.299 0.000 2.610 135 H HA 0.235 4.791 4.556 -0.000 0.000 0.302 135 H C 1.846 176.992 175.328 -0.303 0.000 1.063 135 H CA -0.226 55.627 56.048 -0.324 0.000 1.159 135 H CB 0.239 29.822 29.762 -0.299 0.000 1.427 135 H HN 0.248 nan 8.280 nan 0.000 0.553 136 R N -0.199 120.169 120.500 -0.221 0.000 2.103 136 R HA -0.048 4.291 4.340 -0.000 0.000 0.212 136 R C 2.112 178.195 176.300 -0.362 0.000 1.107 136 R CA 1.193 57.174 56.100 -0.199 0.000 1.025 136 R CB 0.367 30.568 30.300 -0.165 0.000 0.929 136 R HN 0.325 nan 8.270 nan 0.000 0.456 137 S N -0.893 114.552 115.700 -0.424 0.000 2.371 137 S HA 0.044 4.514 4.470 -0.000 0.000 0.219 137 S C 0.837 175.156 174.600 -0.469 0.000 1.040 137 S CA 0.395 58.246 58.200 -0.581 0.000 0.958 137 S CB -0.048 62.925 63.200 -0.379 0.000 0.860 137 S HN 0.052 nan 8.310 nan 0.000 0.487 138 T N 3.597 117.925 114.554 -0.376 0.000 2.738 138 T HA 0.418 4.768 4.350 -0.000 0.000 0.294 138 T C 0.058 174.816 174.700 0.097 0.000 0.914 138 T CA -0.075 61.877 62.100 -0.246 0.000 1.052 138 T CB 0.678 69.059 68.868 -0.812 0.000 0.897 138 T HN 0.447 nan 8.240 nan 0.000 0.522 139 S N 2.424 118.326 115.700 0.336 0.000 2.553 139 S HA -0.030 4.440 4.470 -0.000 0.000 0.293 139 S C 0.821 175.499 174.600 0.129 0.000 1.296 139 S CA -0.336 57.999 58.200 0.224 0.000 1.046 139 S CB 0.348 63.565 63.200 0.028 0.000 0.810 139 S HN 0.609 nan 8.310 nan 0.000 0.505 140 V N 4.693 124.557 119.914 -0.084 0.000 2.812 140 V HA 0.492 4.612 4.120 -0.000 0.000 0.344 140 V C 0.407 176.512 176.094 0.017 0.000 1.244 140 V CA 0.668 62.782 62.300 -0.310 0.000 1.447 140 V CB -0.411 30.975 31.823 -0.728 0.000 1.534 140 V HN 0.881 nan 8.190 nan 0.000 0.590 141 S N 1.761 117.550 115.700 0.149 0.000 4.390 141 S HA 0.458 4.928 4.470 -0.000 0.000 0.188 141 S C 0.449 175.026 174.600 -0.038 0.000 1.268 141 S CA 0.278 58.550 58.200 0.119 0.000 1.105 141 S CB 0.674 63.852 63.200 -0.036 0.000 2.050 141 S HN 0.696 nan 8.310 nan 0.000 0.689 142 R N 0.424 120.881 120.500 -0.073 0.000 2.320 142 R HA 0.370 4.710 4.340 -0.000 0.000 0.218 142 R C -1.364 174.885 176.300 -0.085 0.000 0.694 142 R CA -0.253 55.803 56.100 -0.072 0.000 0.936 142 R CB -1.036 29.212 30.300 -0.086 0.000 1.574 142 R HN 0.132 nan 8.270 nan 0.000 0.463 143 N N 2.795 121.419 118.700 -0.126 0.000 2.949 143 N HA 0.071 4.811 4.740 -0.000 0.000 0.243 143 N C -0.478 174.913 175.510 -0.199 0.000 1.113 143 N CA -0.318 52.635 53.050 -0.163 0.000 0.980 143 N CB 1.141 39.485 38.487 -0.239 0.000 1.256 143 N HN 0.170 nan 8.380 nan 0.000 0.508 144 Q N 0.869 120.584 119.800 -0.141 0.000 2.417 144 Q HA -0.091 4.249 4.340 -0.000 0.000 0.183 144 Q C 0.568 176.403 176.000 -0.274 0.000 0.908 144 Q CA 0.572 56.295 55.803 -0.134 0.000 0.994 144 Q CB 0.211 28.934 28.738 -0.025 0.000 1.557 144 Q HN 0.525 nan 8.270 nan 0.000 0.382 145 Q N -0.317 119.141 119.800 -0.570 0.000 2.398 145 Q HA 0.156 4.496 4.340 -0.000 0.000 0.238 145 Q C 0.046 175.180 176.000 -1.442 0.000 0.761 145 Q CA 0.087 55.323 55.803 -0.944 0.000 0.960 145 Q CB 0.529 29.035 28.738 -0.387 0.000 1.288 145 Q HN 0.474 nan 8.270 nan 0.000 0.503 146 I N 3.339 123.452 120.570 -0.761 0.000 3.138 146 I HA -0.030 4.140 4.170 -0.000 0.000 0.286 146 I C -0.674 175.151 176.117 -0.485 0.000 1.194 146 I CA 0.517 61.517 61.300 -0.500 0.000 1.392 146 I CB -0.681 37.136 38.000 -0.305 0.000 1.476 146 I HN -0.024 nan 8.210 nan 0.000 0.579 147 F N 5.624 125.519 119.950 -0.092 0.000 2.508 147 F HA 0.459 4.986 4.527 -0.000 0.000 0.325 147 F C 0.286 175.996 175.800 -0.150 0.000 1.090 147 F CA -1.337 56.591 58.000 -0.121 0.000 0.945 147 F CB 1.319 40.275 39.000 -0.073 0.000 1.156 147 F HN 0.136 nan 8.300 nan 0.000 0.463 148 L N 4.553 125.740 121.223 -0.060 0.000 2.462 148 L HA 0.263 4.603 4.340 -0.000 0.000 0.283 148 L C 0.489 177.418 176.870 0.098 0.000 1.166 148 L CA -0.020 54.625 54.840 -0.326 0.000 0.964 148 L CB -0.402 40.991 42.059 -1.110 0.000 1.294 148 L HN 0.427 nan 8.230 nan 0.000 0.449 149 R N 2.146 122.785 120.500 0.231 0.000 2.254 149 R HA 0.192 4.532 4.340 -0.000 0.000 0.318 149 R C -0.618 175.862 176.300 0.301 0.000 1.031 149 R CA -0.831 55.417 56.100 0.246 0.000 0.905 149 R CB 1.315 31.697 30.300 0.138 0.000 1.050 149 R HN 0.437 nan 8.270 nan 0.000 0.456 150 D N 2.985 123.570 120.400 0.307 0.000 2.399 150 D HA 0.053 4.693 4.640 -0.000 0.000 0.241 150 D C 0.915 177.313 176.300 0.164 0.000 1.133 150 D CA 0.149 54.232 54.000 0.139 0.000 0.890 150 D CB 0.915 41.811 40.800 0.160 0.000 1.201 150 D HN 0.323 nan 8.370 nan 0.000 0.432 151 I N 1.607 122.210 120.570 0.055 0.000 2.813 151 I HA -0.117 4.053 4.170 -0.000 0.000 0.287 151 I C 1.146 177.369 176.117 0.177 0.000 1.196 151 I CA 0.116 61.493 61.300 0.128 0.000 1.421 151 I CB 0.418 38.436 38.000 0.030 0.000 1.365 151 I HN 0.079 nan 8.210 nan 0.000 0.591 152 E N 5.957 126.275 120.200 0.196 0.000 2.168 152 E HA -0.064 4.286 4.350 -0.000 0.000 0.254 152 E C -0.286 176.362 176.600 0.080 0.000 1.228 152 E CA 0.149 56.607 56.400 0.098 0.000 0.956 152 E CB 0.112 29.845 29.700 0.055 0.000 1.031 152 E HN 0.354 nan 8.360 nan 0.000 0.441 153 Q N 1.465 121.311 119.800 0.076 0.000 2.327 153 Q HA 0.275 4.615 4.340 -0.000 0.000 0.254 153 Q C -0.887 175.144 176.000 0.051 0.000 0.952 153 Q CA -0.208 55.639 55.803 0.073 0.000 0.884 153 Q CB 1.355 30.121 28.738 0.046 0.000 1.224 153 Q HN 0.343 nan 8.270 nan 0.000 0.422 154 V N 5.532 125.480 119.914 0.056 0.000 2.735 154 V HA 0.668 4.788 4.120 -0.000 0.000 0.310 154 V C -2.500 173.609 176.094 0.025 0.000 1.061 154 V CA -2.588 59.738 62.300 0.043 0.000 0.913 154 V CB 2.073 33.926 31.823 0.050 0.000 1.005 154 V HN 0.844 nan 8.190 nan 0.000 0.428 155 P HA 0.246 nan 4.420 nan 0.000 0.268 155 P C -1.037 176.257 177.300 -0.010 0.000 1.204 155 P CA 0.102 63.190 63.100 -0.020 0.000 0.768 155 P CB 0.434 32.113 31.700 -0.034 0.000 0.842 156 Q N 1.132 120.914 119.800 -0.030 0.000 2.286 156 Q HA 0.267 4.607 4.340 -0.000 0.000 0.250 156 Q C 0.351 176.325 176.000 -0.043 0.000 1.021 156 Q CA -0.893 54.896 55.803 -0.024 0.000 0.930 156 Q CB 0.533 29.254 28.738 -0.029 0.000 1.266 156 Q HN 0.407 nan 8.270 nan 0.000 0.491 157 Q N 1.667 121.448 119.800 -0.033 0.000 2.354 157 Q HA 0.074 4.414 4.340 -0.000 0.000 0.310 157 Q C -1.994 173.948 176.000 -0.097 0.000 1.104 157 Q CA -0.657 55.121 55.803 -0.041 0.000 0.968 157 Q CB -0.484 28.242 28.738 -0.020 0.000 1.251 157 Q HN 0.270 nan 8.270 nan 0.000 0.411 158 P HA 0.073 nan 4.420 nan 0.000 0.271 158 P C -0.828 176.285 177.300 -0.311 0.000 1.216 158 P CA -0.016 62.839 63.100 -0.409 0.000 0.776 158 P CB 0.437 31.651 31.700 -0.810 0.000 0.881 159 T N 2.756 117.102 114.554 -0.347 0.000 2.771 159 T HA 0.352 4.702 4.350 -0.000 0.000 0.291 159 T C -0.539 174.022 174.700 -0.232 0.000 0.954 159 T CA 0.109 62.102 62.100 -0.178 0.000 1.045 159 T CB -0.032 68.750 68.868 -0.143 0.000 0.917 159 T HN 0.185 nan 8.240 nan 0.000 0.484 160 Y N 1.778 122.032 120.300 -0.077 0.000 2.341 160 Y HA 0.504 5.054 4.550 -0.000 0.000 0.338 160 Y C 0.370 176.313 175.900 0.071 0.000 0.965 160 Y CA -1.002 57.092 58.100 -0.010 0.000 1.108 160 Y CB 1.505 39.949 38.460 -0.027 0.000 1.180 160 Y HN 0.574 nan 8.280 nan 0.000 0.458 161 V N 2.146 122.206 119.914 0.243 0.000 2.973 161 V HA 0.601 4.721 4.120 -0.000 0.000 0.314 161 V C -0.755 175.419 176.094 0.134 0.000 1.066 161 V CA -0.550 61.869 62.300 0.198 0.000 1.021 161 V CB 1.882 33.846 31.823 0.234 0.000 1.076 161 V HN 0.852 nan 8.190 nan 0.000 0.462 162 Q N 1.626 121.443 119.800 0.028 0.000 2.377 162 Q HA 0.765 5.104 4.340 -0.000 0.000 0.271 162 Q C -0.739 175.113 176.000 -0.248 0.000 1.077 162 Q CA -0.736 54.961 55.803 -0.176 0.000 0.820 162 Q CB 2.085 30.694 28.738 -0.214 0.000 1.347 162 Q HN 1.270 nan 8.270 nan 0.000 0.444 163 A N 3.439 126.067 122.820 -0.320 0.000 2.274 163 A HA 0.328 4.648 4.320 -0.000 0.000 0.309 163 A C 0.018 177.494 177.584 -0.180 0.000 1.226 163 A CA -0.460 51.461 52.037 -0.193 0.000 0.853 163 A CB 0.562 19.546 19.000 -0.028 0.000 1.146 163 A HN 0.813 nan 8.150 nan 0.000 0.518 164 L N 1.683 122.706 121.223 -0.333 0.000 2.095 164 L HA 0.227 4.567 4.340 -0.000 0.000 0.204 164 L C -0.225 176.311 176.870 -0.557 0.000 1.080 164 L CA 1.675 56.102 54.840 -0.687 0.000 0.759 164 L CB -1.043 40.121 42.059 -1.492 0.000 0.914 164 L HN 0.650 nan 8.230 nan 0.000 0.439 165 F N -1.111 118.939 119.950 0.167 0.000 2.569 165 F HA 0.366 4.893 4.527 -0.000 0.000 0.312 165 F C 0.165 176.193 175.800 0.381 0.000 1.109 165 F CA -2.421 55.694 58.000 0.192 0.000 0.919 165 F CB 0.208 39.221 39.000 0.022 0.000 1.211 165 F HN -0.173 nan 8.300 nan 0.000 0.446 166 D N 1.509 122.151 120.400 0.405 0.000 2.429 166 D HA 0.093 4.733 4.640 -0.000 0.000 0.233 166 D C -0.677 175.751 176.300 0.213 0.000 1.202 166 D CA 0.878 55.011 54.000 0.221 0.000 0.879 166 D CB 0.400 41.278 40.800 0.129 0.000 1.212 166 D HN 0.490 nan 8.370 nan 0.000 0.465 167 F N 0.936 120.658 119.950 -0.380 0.000 2.946 167 F HA 0.127 4.654 4.527 -0.000 0.000 0.375 167 F C -0.896 174.644 175.800 -0.432 0.000 1.320 167 F CA -0.927 56.734 58.000 -0.565 0.000 1.181 167 F CB 0.472 38.736 39.000 -1.227 0.000 2.051 167 F HN 0.065 nan 8.300 nan 0.000 0.622 168 D N 5.784 125.892 120.400 -0.486 0.000 2.502 168 D HA 0.042 4.682 4.640 -0.000 0.000 0.249 168 D C -2.181 173.665 176.300 -0.757 0.000 1.188 168 D CA -0.666 53.071 54.000 -0.438 0.000 0.890 168 D CB 1.114 41.769 40.800 -0.242 0.000 1.140 168 D HN 0.196 nan 8.370 nan 0.000 0.505 169 P HA -0.016 nan 4.420 nan 0.000 0.263 169 P C 0.736 177.818 177.300 -0.362 0.000 1.345 169 P CA 0.096 62.795 63.100 -0.669 0.000 1.119 169 P CB 0.389 31.959 31.700 -0.217 0.000 1.363 170 Q N 2.745 122.326 119.800 -0.366 0.000 2.207 170 Q HA -0.252 4.088 4.340 -0.000 0.000 0.215 170 Q C 0.397 176.356 176.000 -0.068 0.000 1.006 170 Q CA 1.907 57.629 55.803 -0.136 0.000 0.903 170 Q CB 0.251 28.976 28.738 -0.021 0.000 0.947 170 Q HN 0.690 nan 8.270 nan 0.000 0.414 171 E N -1.537 118.637 120.200 -0.043 0.000 2.445 171 E HA 0.349 4.699 4.350 -0.000 0.000 0.279 171 E C -1.604 174.992 176.600 -0.007 0.000 1.018 171 E CA -0.978 55.406 56.400 -0.027 0.000 0.816 171 E CB 1.212 30.898 29.700 -0.023 0.000 1.356 171 E HN -0.028 nan 8.360 nan 0.000 0.462 172 D N -0.525 119.874 120.400 -0.001 0.000 2.192 172 D HA 0.507 5.147 4.640 -0.000 0.000 0.246 172 D C 0.014 176.329 176.300 0.025 0.000 1.042 172 D CA 0.170 54.184 54.000 0.022 0.000 0.847 172 D CB 1.681 42.495 40.800 0.023 0.000 1.186 172 D HN 0.795 nan 8.370 nan 0.000 0.461 173 G N 2.788 111.619 108.800 0.053 0.000 3.254 173 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.219 173 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.219 173 G C 0.111 175.100 174.900 0.148 0.000 0.964 173 G CA -0.494 44.654 45.100 0.079 0.000 0.823 173 G HN 0.461 nan 8.290 nan 0.000 0.579 174 E N 0.447 120.748 120.200 0.168 0.000 2.366 174 E HA 0.519 4.868 4.350 -0.000 0.000 0.266 174 E C -0.504 176.287 176.600 0.318 0.000 1.051 174 E CA -0.304 56.290 56.400 0.324 0.000 0.884 174 E CB 2.055 31.940 29.700 0.308 0.000 1.006 174 E HN 0.256 nan 8.360 nan 0.000 0.417 175 L N 1.866 123.385 121.223 0.494 0.000 2.307 175 L HA 0.500 4.840 4.340 -0.000 0.000 0.284 175 L C -0.065 177.085 176.870 0.467 0.000 1.023 175 L CA -0.445 54.646 54.840 0.419 0.000 0.810 175 L CB 1.053 43.374 42.059 0.437 0.000 1.231 175 L HN 0.589 nan 8.230 nan 0.000 0.423 176 G N 3.842 112.795 108.800 0.256 0.000 2.367 176 G HA2 0.608 4.568 3.960 -0.000 0.000 0.314 176 G HA3 0.608 4.568 3.960 -0.000 0.000 0.314 176 G C -1.301 173.740 174.900 0.235 0.000 1.130 176 G CA -0.327 44.827 45.100 0.090 0.000 0.864 176 G HN 0.615 nan 8.290 nan 0.000 0.486 177 F N -0.512 119.525 119.950 0.145 0.000 2.708 177 F HA 0.634 5.161 4.527 -0.000 0.000 0.309 177 F C -0.603 175.262 175.800 0.109 0.000 1.120 177 F CA -1.617 56.437 58.000 0.090 0.000 0.978 177 F CB 1.120 40.087 39.000 -0.055 0.000 1.283 177 F HN 0.400 nan 8.300 nan 0.000 0.439 178 R N 1.057 121.742 120.500 0.308 0.000 2.553 178 R HA 0.437 4.777 4.340 -0.000 0.000 0.263 178 R C -0.174 176.270 176.300 0.240 0.000 1.066 178 R CA -1.190 55.037 56.100 0.211 0.000 1.135 178 R CB 1.294 31.685 30.300 0.151 0.000 1.148 178 R HN 0.944 nan 8.270 nan 0.000 0.558 179 R N 0.099 120.704 120.500 0.175 0.000 2.458 179 R HA 0.030 4.370 4.340 -0.000 0.000 0.303 179 R C 0.421 176.726 176.300 0.010 0.000 1.013 179 R CA 1.422 57.587 56.100 0.108 0.000 1.026 179 R CB -0.141 30.228 30.300 0.114 0.000 0.948 179 R HN 0.879 nan 8.270 nan 0.000 0.417 180 G N 3.174 111.913 108.800 -0.102 0.000 2.352 180 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.204 180 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.204 180 G C -0.523 174.099 174.900 -0.464 0.000 1.004 180 G CA -0.070 44.881 45.100 -0.248 0.000 0.648 180 G HN 0.657 nan 8.290 nan 0.000 0.491 181 D N 0.913 121.157 120.400 -0.259 0.000 2.493 181 D HA 0.391 5.031 4.640 -0.000 0.000 0.240 181 D C 0.034 176.063 176.300 -0.452 0.000 1.142 181 D CA 0.340 54.186 54.000 -0.257 0.000 0.872 181 D CB 0.167 40.906 40.800 -0.101 0.000 1.173 181 D HN 0.098 nan 8.370 nan 0.000 0.467 182 F N 2.637 122.536 119.950 -0.085 0.000 2.405 182 F HA 0.226 4.753 4.527 -0.000 0.000 0.358 182 F C 0.587 176.374 175.800 -0.023 0.000 1.151 182 F CA -1.055 56.916 58.000 -0.047 0.000 1.161 182 F CB -0.112 38.850 39.000 -0.064 0.000 1.245 182 F HN 0.137 nan 8.300 nan 0.000 0.545 183 I N 0.016 120.571 120.570 -0.026 0.000 2.353 183 I HA 0.371 4.541 4.170 -0.000 0.000 0.293 183 I C -0.161 175.952 176.117 -0.006 0.000 0.992 183 I CA -0.574 60.614 61.300 -0.187 0.000 1.268 183 I CB 0.948 38.515 38.000 -0.723 0.000 1.387 183 I HN 0.570 nan 8.210 nan 0.000 0.478 184 H N 5.488 124.446 119.070 -0.186 0.000 2.668 184 H HA 0.555 5.111 4.556 -0.000 0.000 0.303 184 H C -1.082 174.126 175.328 -0.200 0.000 1.074 184 H CA -0.942 54.854 56.048 -0.421 0.000 1.406 184 H CB 1.140 30.591 29.762 -0.518 0.000 1.442 184 H HN 0.627 nan 8.280 nan 0.000 0.482 185 V N 7.460 127.461 119.914 0.145 0.000 2.461 185 V HA -0.045 4.075 4.120 -0.000 0.000 0.275 185 V C 0.758 176.899 176.094 0.078 0.000 1.047 185 V CA -0.080 62.295 62.300 0.125 0.000 0.955 185 V CB 1.103 32.920 31.823 -0.010 0.000 0.988 185 V HN 0.925 nan 8.190 nan 0.000 0.471 186 M N 3.534 123.133 119.600 -0.003 0.000 2.718 186 M HA 0.335 4.815 4.480 -0.000 0.000 0.259 186 M C 0.273 176.477 176.300 -0.160 0.000 1.240 186 M CA 1.127 56.376 55.300 -0.085 0.000 1.210 186 M CB 0.487 33.023 32.600 -0.107 0.000 1.281 186 M HN 0.646 nan 8.290 nan 0.000 0.515 187 D N 0.549 120.848 120.400 -0.169 0.000 2.696 187 D HA 0.298 4.938 4.640 -0.000 0.000 0.251 187 D C -1.178 174.879 176.300 -0.405 0.000 1.188 187 D CA -0.270 53.586 54.000 -0.241 0.000 0.876 187 D CB 0.746 41.451 40.800 -0.159 0.000 1.334 187 D HN 0.402 nan 8.370 nan 0.000 0.540 188 N N 1.498 119.818 118.700 -0.634 0.000 2.377 188 N HA 0.002 4.742 4.740 -0.000 0.000 0.259 188 N C 0.554 175.653 175.510 -0.684 0.000 1.332 188 N CA -0.077 52.182 53.050 -1.318 0.000 0.877 188 N CB 0.028 37.219 38.487 -2.161 0.000 1.299 188 N HN 0.158 nan 8.380 nan 0.000 0.501 189 S N -1.139 114.364 115.700 -0.329 0.000 2.371 189 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 189 S C 0.635 175.226 174.600 -0.015 0.000 1.029 189 S CA 0.388 58.494 58.200 -0.156 0.000 0.978 189 S CB -0.400 62.720 63.200 -0.134 0.000 0.833 189 S HN 0.409 nan 8.310 nan 0.000 0.466 190 D N 3.243 123.671 120.400 0.046 0.000 2.383 190 D HA 0.121 4.761 4.640 -0.000 0.000 0.252 190 D C -1.656 174.798 176.300 0.256 0.000 1.166 190 D CA -1.654 52.431 54.000 0.141 0.000 0.879 190 D CB 1.441 42.338 40.800 0.162 0.000 1.164 190 D HN 0.074 nan 8.370 nan 0.000 0.462 191 P HA -0.076 nan 4.420 nan 0.000 0.222 191 P C 0.276 177.571 177.300 -0.009 0.000 1.147 191 P CA 0.959 64.130 63.100 0.119 0.000 0.790 191 P CB 0.402 32.139 31.700 0.063 0.000 0.780 192 N N -3.129 115.568 118.700 -0.005 0.000 2.297 192 N HA 0.049 4.789 4.740 -0.000 0.000 0.208 192 N C -0.416 174.771 175.510 -0.538 0.000 1.176 192 N CA 0.258 53.165 53.050 -0.239 0.000 0.882 192 N CB 0.180 38.624 38.487 -0.072 0.000 1.134 192 N HN 0.174 nan 8.380 nan 0.000 0.489 193 W N 0.639 121.888 121.300 -0.085 0.000 2.587 193 W HA 0.392 5.052 4.660 -0.000 0.000 0.324 193 W C -1.106 175.432 176.519 0.033 0.000 1.008 193 W CA -0.665 56.616 57.345 -0.107 0.000 1.265 193 W CB 0.783 30.216 29.460 -0.046 0.000 1.328 193 W HN -0.163 nan 8.180 nan 0.000 0.432 194 W N 3.161 124.205 121.300 -0.426 0.000 2.469 194 W HA 0.438 5.098 4.660 -0.000 0.000 0.320 194 W C 0.030 176.265 176.519 -0.474 0.000 1.086 194 W CA -2.138 54.883 57.345 -0.540 0.000 1.211 194 W CB 1.192 30.147 29.460 -0.842 0.000 1.298 194 W HN 0.074 nan 8.180 nan 0.000 0.525 195 K N 2.292 122.718 120.400 0.042 0.000 2.268 195 K HA 0.555 4.875 4.320 -0.000 0.000 0.276 195 K C 0.402 177.166 176.600 0.274 0.000 1.080 195 K CA -0.077 56.314 56.287 0.174 0.000 0.910 195 K CB 0.155 32.715 32.500 0.099 0.000 1.163 195 K HN 0.644 nan 8.250 nan 0.000 0.465 196 G N 1.709 110.844 108.800 0.558 0.000 2.795 196 G HA2 0.776 4.736 3.960 -0.000 0.000 0.267 196 G HA3 0.776 4.736 3.960 -0.000 0.000 0.267 196 G C -1.376 173.606 174.900 0.137 0.000 1.362 196 G CA -0.862 44.482 45.100 0.406 0.000 1.048 196 G HN 0.641 nan 8.290 nan 0.000 0.547 197 A N -1.943 120.867 122.820 -0.016 0.000 2.466 197 A HA 0.530 4.850 4.320 -0.000 0.000 0.284 197 A C -0.098 177.437 177.584 -0.083 0.000 1.049 197 A CA 0.091 52.085 52.037 -0.072 0.000 0.760 197 A CB 1.043 19.910 19.000 -0.222 0.000 1.274 197 A HN 1.340 nan 8.150 nan 0.000 0.412 198 C N 1.153 120.417 119.300 -0.061 0.000 2.485 198 C HA 0.469 4.929 4.460 -0.000 0.000 0.445 198 C C 0.822 175.715 174.990 -0.161 0.000 1.404 198 C CA 0.724 59.645 59.018 -0.161 0.000 2.577 198 C CB -0.503 27.101 27.740 -0.227 0.000 2.780 198 C HN 0.904 nan 8.230 nan 0.000 0.574 199 H N -0.837 118.280 119.070 0.078 0.000 2.779 199 H HA 0.399 4.955 4.556 -0.000 0.000 0.230 199 H C 1.080 176.443 175.328 0.059 0.000 1.365 199 H CA 0.388 56.481 56.048 0.076 0.000 1.086 199 H CB 0.384 30.196 29.762 0.084 0.000 2.038 199 H HN 0.677 nan 8.280 nan 0.000 0.558 200 G N 0.931 109.827 108.800 0.160 0.000 2.399 200 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.216 200 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.216 200 G C 0.449 175.389 174.900 0.067 0.000 1.096 200 G CA 0.143 45.301 45.100 0.097 0.000 0.650 200 G HN 0.517 nan 8.290 nan 0.000 0.512 201 Q N 1.008 120.861 119.800 0.089 0.000 2.260 201 Q HA 0.639 4.979 4.340 -0.000 0.000 0.238 201 Q C 0.009 176.049 176.000 0.066 0.000 0.948 201 Q CA 0.131 55.977 55.803 0.071 0.000 0.895 201 Q CB 1.526 30.320 28.738 0.093 0.000 1.218 201 Q HN 0.715 nan 8.270 nan 0.000 0.470 202 T N -2.005 112.585 114.554 0.060 0.000 2.916 202 T HA 0.878 5.228 4.350 -0.000 0.000 0.292 202 T C 0.004 174.788 174.700 0.141 0.000 1.064 202 T CA -0.047 62.103 62.100 0.083 0.000 1.011 202 T CB 1.895 70.799 68.868 0.059 0.000 1.152 202 T HN 1.066 nan 8.240 nan 0.000 0.510 203 G N 0.986 109.912 108.800 0.210 0.000 2.323 203 G HA2 0.443 4.403 3.960 -0.000 0.000 0.291 203 G HA3 0.443 4.403 3.960 -0.000 0.000 0.291 203 G C -1.498 173.623 174.900 0.368 0.000 1.278 203 G CA -0.978 44.275 45.100 0.255 0.000 0.860 203 G HN 0.785 nan 8.290 nan 0.000 0.504 204 M N 0.204 120.024 119.600 0.368 0.000 2.247 204 M HA 0.799 5.279 4.480 -0.000 0.000 0.326 204 M C -0.382 176.309 176.300 0.653 0.000 1.134 204 M CA -1.199 54.361 55.300 0.432 0.000 1.136 204 M CB 0.378 33.174 32.600 0.328 0.000 1.454 204 M HN 0.828 nan 8.290 nan 0.000 0.467 205 F N -0.095 120.087 119.950 0.387 0.000 2.660 205 F HA 0.583 5.110 4.527 -0.000 0.000 0.320 205 F C -3.137 172.423 175.800 -0.401 0.000 1.099 205 F CA -2.186 55.786 58.000 -0.046 0.000 1.061 205 F CB 0.464 39.490 39.000 0.043 0.000 1.300 205 F HN 0.291 nan 8.300 nan 0.000 0.479 206 P HA 0.150 nan 4.420 nan 0.000 0.271 206 P C 0.693 177.583 177.300 -0.684 0.000 1.233 206 P CA -0.052 62.280 63.100 -1.280 0.000 0.764 206 P CB 1.340 32.351 31.700 -1.148 0.000 0.825 207 R N 4.234 124.190 120.500 -0.907 0.000 2.140 207 R HA -0.276 4.064 4.340 -0.000 0.000 0.250 207 R C 0.981 176.982 176.300 -0.497 0.000 1.150 207 R CA 2.378 57.882 56.100 -0.993 0.000 0.966 207 R CB -0.541 28.988 30.300 -1.286 0.000 0.869 207 R HN 0.433 nan 8.270 nan 0.000 0.445 208 N N -0.802 117.692 118.700 -0.344 0.000 2.588 208 N HA -0.171 4.569 4.740 -0.000 0.000 0.190 208 N C 0.584 176.047 175.510 -0.078 0.000 1.094 208 N CA 1.056 54.000 53.050 -0.177 0.000 0.921 208 N CB -0.149 38.262 38.487 -0.126 0.000 0.959 208 N HN 0.374 nan 8.380 nan 0.000 0.448 209 Y N -0.324 119.898 120.300 -0.131 0.000 2.478 209 Y HA 0.189 4.738 4.550 -0.000 0.000 0.261 209 Y C 0.473 176.272 175.900 -0.168 0.000 1.127 209 Y CA -0.303 57.779 58.100 -0.031 0.000 1.288 209 Y CB 0.572 39.115 38.460 0.138 0.000 1.084 209 Y HN -0.134 nan 8.280 nan 0.000 0.530 210 V N -2.263 117.624 119.914 -0.044 0.000 2.656 210 V HA 0.540 4.660 4.120 -0.000 0.000 0.307 210 V C -0.166 175.852 176.094 -0.127 0.000 1.051 210 V CA -0.923 61.314 62.300 -0.105 0.000 0.893 210 V CB 1.474 33.288 31.823 -0.015 0.000 0.999 210 V HN -0.088 nan 8.190 nan 0.000 0.426 211 T N 5.535 120.015 114.554 -0.123 0.000 2.829 211 T HA 0.624 4.974 4.350 -0.000 0.000 0.282 211 T C -2.413 172.291 174.700 0.007 0.000 0.990 211 T CA -1.670 60.387 62.100 -0.072 0.000 1.028 211 T CB 1.471 70.287 68.868 -0.087 0.000 0.951 211 T HN 0.762 nan 8.240 nan 0.000 0.460 212 P HA 0.211 nan 4.420 nan 0.000 0.271 212 P C -1.087 176.274 177.300 0.101 0.000 1.233 212 P CA -0.312 62.852 63.100 0.106 0.000 0.789 212 P CB 0.419 32.183 31.700 0.106 0.000 0.951 213 V N 2.050 122.042 119.914 0.129 0.000 2.349 213 V HA 0.192 4.312 4.120 -0.000 0.000 0.284 213 V C 0.043 176.178 176.094 0.069 0.000 1.014 213 V CA -0.586 61.786 62.300 0.120 0.000 0.826 213 V CB 0.327 32.258 31.823 0.180 0.000 1.009 213 V HN 0.467 nan 8.190 nan 0.000 0.431 214 N N 4.021 122.745 118.700 0.041 0.000 2.497 214 N HA 0.316 5.056 4.740 -0.000 0.000 0.268 214 N C 0.287 175.798 175.510 0.001 0.000 1.171 214 N CA -0.669 52.394 53.050 0.023 0.000 0.948 214 N CB 0.725 39.223 38.487 0.018 0.000 1.069 214 N HN 0.713 nan 8.380 nan 0.000 0.460 215 R N 1.622 122.123 120.500 0.003 0.000 2.734 215 R HA 0.028 4.368 4.340 -0.000 0.000 0.266 215 R C 0.051 176.340 176.300 -0.018 0.000 1.044 215 R CA 0.333 56.428 56.100 -0.009 0.000 1.128 215 R CB 0.054 30.352 30.300 -0.004 0.000 1.010 215 R HN 0.866 nan 8.270 nan 0.000 0.461 216 N N -0.241 118.441 118.700 -0.029 0.000 1.986 216 N HA 0.143 4.883 4.740 -0.000 0.000 0.227 216 N C -1.001 174.492 175.510 -0.029 0.000 1.387 216 N CA -0.406 52.626 53.050 -0.030 0.000 0.810 216 N CB 0.796 39.257 38.487 -0.044 0.000 1.140 216 N HN 0.276 nan 8.380 nan 0.000 0.504 217 V N 0.000 119.898 119.914 -0.026 0.000 2.409 217 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 217 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 217 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556