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 3lmn_1_B DATA FIRST_RESID 5 DATA SEQUENCE GAADLDTQRS DIATLLKTSL RKGDTWYLVD SRWFKQWKKY VGFDSWDKYQ DATA SEQUENCE MGDQNVYPGP IDNSGLLKDG XAQSLKEHLI DELDYILLPT EGWNKLVSWY DATA SEQUENCE TLMEGQEPIA RKVVEQGMFV KHCKVEVYL 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.942 174.900 0.070 0.000 0.946 5 G CA 0.000 45.122 45.100 0.036 0.000 0.502 6 A N -0.345 122.497 122.820 0.036 0.000 2.407 6 A HA 0.778 5.098 4.320 0.000 0.000 0.248 6 A C 1.124 178.607 177.584 -0.169 0.000 1.082 6 A CA 0.733 52.763 52.037 -0.013 0.000 0.785 6 A CB 0.199 19.112 19.000 -0.145 0.000 1.020 6 A HN 2.388 nan 8.150 nan 0.000 0.489 7 A N 2.196 124.774 122.820 -0.403 0.000 2.448 7 A HA 0.408 4.728 4.320 0.000 0.000 0.239 7 A C 0.635 177.999 177.584 -0.366 0.000 1.080 7 A CA 0.123 51.962 52.037 -0.331 0.000 0.779 7 A CB -0.074 18.729 19.000 -0.328 0.000 1.026 7 A HN 0.981 nan 8.150 nan 0.000 0.499 8 D N 0.605 120.872 120.400 -0.221 0.000 2.390 8 D HA -0.001 4.639 4.640 0.000 0.000 0.236 8 D C 0.936 177.089 176.300 -0.245 0.000 1.189 8 D CA -0.222 53.663 54.000 -0.191 0.000 0.887 8 D CB 0.495 41.218 40.800 -0.129 0.000 1.198 8 D HN 0.437 nan 8.370 nan 0.000 0.444 9 L N 0.031 121.119 121.223 -0.225 0.000 2.141 9 L HA -0.156 4.184 4.340 0.000 0.000 0.209 9 L C 2.232 178.968 176.870 -0.222 0.000 1.094 9 L CA 1.462 56.146 54.840 -0.260 0.000 0.763 9 L CB -0.668 41.184 42.059 -0.344 0.000 0.908 9 L HN 0.549 nan 8.230 nan 0.000 0.437 10 D N -0.088 120.204 120.400 -0.180 0.000 2.117 10 D HA -0.170 4.471 4.640 0.000 0.000 0.197 10 D C 2.005 178.252 176.300 -0.088 0.000 0.987 10 D CA 1.660 55.578 54.000 -0.137 0.000 0.829 10 D CB 0.208 40.940 40.800 -0.113 0.000 0.961 10 D HN 0.084 nan 8.370 nan 0.000 0.460 11 T N -0.046 114.454 114.554 -0.090 0.000 2.746 11 T HA -0.173 4.177 4.350 0.000 0.000 0.267 11 T C 1.917 176.614 174.700 -0.005 0.000 1.039 11 T CA 1.240 63.318 62.100 -0.037 0.000 1.142 11 T CB -0.284 68.555 68.868 -0.048 0.000 0.866 11 T HN 0.293 nan 8.240 nan 0.000 0.444 12 Q N 0.492 120.190 119.800 -0.169 0.000 2.030 12 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 12 Q C 2.571 178.802 176.000 0.386 0.000 0.986 12 Q CA 1.412 57.167 55.803 -0.080 0.000 0.843 12 Q CB -0.232 28.384 28.738 -0.204 0.000 0.904 12 Q HN 0.421 nan 8.270 nan 0.000 0.420 13 R N 0.260 120.864 120.500 0.174 0.000 2.083 13 R HA -0.165 4.175 4.340 0.000 0.000 0.237 13 R C 2.488 178.932 176.300 0.241 0.000 1.137 13 R CA 1.800 58.014 56.100 0.191 0.000 0.951 13 R CB -0.362 29.869 30.300 -0.115 0.000 0.851 13 R HN 0.135 nan 8.270 nan 0.000 0.434 14 S N 0.118 115.891 115.700 0.122 0.000 2.368 14 S HA -0.124 4.347 4.470 0.000 0.000 0.224 14 S C 1.364 176.080 174.600 0.194 0.000 1.029 14 S CA 1.535 59.796 58.200 0.101 0.000 0.988 14 S CB -0.291 62.934 63.200 0.042 0.000 0.838 14 S HN 0.387 nan 8.310 nan 0.000 0.462 15 D N 1.328 121.884 120.400 0.259 0.000 2.097 15 D HA -0.057 4.583 4.640 0.000 0.000 0.195 15 D C 1.963 178.456 176.300 0.323 0.000 0.989 15 D CA 1.042 55.218 54.000 0.293 0.000 0.827 15 D CB -0.280 40.770 40.800 0.416 0.000 0.966 15 D HN 0.362 nan 8.370 nan 0.000 0.456 16 I N 0.939 121.782 120.570 0.456 0.000 2.286 16 I HA -0.122 4.048 4.170 0.000 0.000 0.245 16 I C 2.439 178.846 176.117 0.484 0.000 1.104 16 I CA 0.560 62.135 61.300 0.457 0.000 1.397 16 I CB -1.305 37.006 38.000 0.519 0.000 1.072 16 I HN -0.121 nan 8.210 nan 0.000 0.417 17 A N 0.661 123.806 122.820 0.541 0.000 1.908 17 A HA -0.227 4.093 4.320 0.000 0.000 0.218 17 A C 2.452 180.212 177.584 0.294 0.000 1.181 17 A CA 2.582 54.894 52.037 0.459 0.000 0.627 17 A CB -1.104 18.001 19.000 0.175 0.000 0.818 17 A HN 0.408 nan 8.150 nan 0.000 0.445 18 T N 0.277 114.964 114.554 0.222 0.000 2.708 18 T HA -0.069 4.281 4.350 0.000 0.000 0.266 18 T C 1.798 176.596 174.700 0.165 0.000 1.037 18 T CA 1.509 63.708 62.100 0.165 0.000 1.146 18 T CB -0.365 68.581 68.868 0.130 0.000 0.865 18 T HN 0.367 nan 8.240 nan 0.000 0.435 19 L N 0.453 121.775 121.223 0.165 0.000 2.141 19 L HA 0.031 4.371 4.340 0.000 0.000 0.209 19 L C 2.314 179.263 176.870 0.133 0.000 1.094 19 L CA 0.751 55.653 54.840 0.103 0.000 0.763 19 L CB -0.528 41.561 42.059 0.052 0.000 0.908 19 L HN 0.237 nan 8.230 nan 0.000 0.437 20 L N -0.307 121.047 121.223 0.219 0.000 2.349 20 L HA -0.211 4.129 4.340 0.000 0.000 0.220 20 L C 2.040 179.079 176.870 0.281 0.000 1.130 20 L CA 1.246 56.247 54.840 0.268 0.000 0.791 20 L CB -0.274 41.980 42.059 0.325 0.000 0.918 20 L HN 0.223 nan 8.230 nan 0.000 0.444 21 K N -1.129 119.413 120.400 0.237 0.000 2.374 21 K HA 0.099 4.420 4.320 0.000 0.000 0.196 21 K C 0.405 177.136 176.600 0.219 0.000 1.023 21 K CA -0.108 56.304 56.287 0.209 0.000 1.103 21 K CB 0.213 32.811 32.500 0.165 0.000 0.848 21 K HN 0.145 nan 8.250 nan 0.000 0.528 22 T N 1.835 116.548 114.554 0.265 0.000 2.934 22 T HA -0.003 4.347 4.350 0.000 0.000 0.306 22 T C 0.356 175.294 174.700 0.396 0.000 1.042 22 T CA 0.230 62.503 62.100 0.287 0.000 1.145 22 T CB 0.858 69.844 68.868 0.196 0.000 0.982 22 T HN -0.000 nan 8.240 nan 0.000 0.544 23 S N 2.743 118.605 115.700 0.269 0.000 2.564 23 S HA 0.231 4.701 4.470 0.000 0.000 0.278 23 S C 0.631 175.378 174.600 0.246 0.000 1.333 23 S CA -0.759 57.559 58.200 0.197 0.000 1.048 23 S CB 0.191 63.465 63.200 0.125 0.000 0.900 23 S HN 0.432 nan 8.310 nan 0.000 0.505 24 L N 4.079 125.336 121.223 0.058 0.000 2.455 24 L HA 0.255 4.595 4.340 0.000 0.000 0.272 24 L C 0.594 177.499 176.870 0.057 0.000 1.174 24 L CA 0.168 54.992 54.840 -0.027 0.000 0.869 24 L CB -0.021 41.908 42.059 -0.217 0.000 1.130 24 L HN 0.421 nan 8.230 nan 0.000 0.474 25 R N 3.002 123.569 120.500 0.111 0.000 2.575 25 R HA 0.284 4.624 4.340 0.000 0.000 0.293 25 R C -0.654 175.684 176.300 0.064 0.000 0.983 25 R CA -1.068 55.080 56.100 0.081 0.000 0.887 25 R CB 1.915 32.275 30.300 0.100 0.000 1.184 25 R HN 0.472 nan 8.270 nan 0.000 0.445 26 K N 0.573 120.991 120.400 0.030 0.000 2.511 26 K HA 0.036 4.356 4.320 0.000 0.000 0.280 26 K C 0.814 177.432 176.600 0.029 0.000 1.008 26 K CA 1.766 58.063 56.287 0.016 0.000 1.050 26 K CB 0.134 32.638 32.500 0.006 0.000 0.889 26 K HN 0.802 nan 8.250 nan 0.000 0.484 27 G N 3.089 111.903 108.800 0.023 0.000 2.241 27 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 27 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 27 G C -0.235 174.692 174.900 0.045 0.000 0.998 27 G CA 0.218 45.332 45.100 0.023 0.000 0.621 27 G HN 0.719 nan 8.290 nan 0.000 0.519 28 D N 1.184 121.641 120.400 0.094 0.000 2.382 28 D HA 0.506 5.147 4.640 0.000 0.000 0.240 28 D C 0.562 176.962 176.300 0.166 0.000 1.146 28 D CA 0.744 54.831 54.000 0.144 0.000 0.897 28 D CB 0.813 41.770 40.800 0.260 0.000 1.197 28 D HN 0.103 nan 8.370 nan 0.000 0.432 29 T N 1.454 116.065 114.554 0.095 0.000 2.767 29 T HA 0.390 4.740 4.350 0.000 0.000 0.284 29 T C -0.525 174.176 174.700 0.001 0.000 0.973 29 T CA -0.461 61.637 62.100 -0.003 0.000 0.996 29 T CB 0.486 69.281 68.868 -0.120 0.000 0.927 29 T HN 0.207 nan 8.240 nan 0.000 0.456 30 W N 1.604 122.734 121.300 -0.284 0.000 2.820 30 W HA 0.648 5.309 4.660 0.000 0.000 0.350 30 W C -1.128 175.097 176.519 -0.489 0.000 1.116 30 W CA -0.955 56.272 57.345 -0.196 0.000 1.146 30 W CB 1.168 30.569 29.460 -0.099 0.000 1.433 30 W HN 0.554 nan 8.180 nan 0.000 0.561 31 Y N 1.475 121.751 120.300 -0.040 0.000 2.425 31 Y HA 0.498 5.048 4.550 0.000 0.000 0.344 31 Y C -0.350 175.414 175.900 -0.226 0.000 0.969 31 Y CA -1.153 56.736 58.100 -0.351 0.000 1.052 31 Y CB 1.242 39.242 38.460 -0.768 0.000 1.215 31 Y HN -0.110 nan 8.280 nan 0.000 0.451 32 L N 3.779 124.880 121.223 -0.203 0.000 2.331 32 L HA 0.450 4.790 4.340 0.000 0.000 0.278 32 L C -0.522 176.313 176.870 -0.058 0.000 1.106 32 L CA -0.084 54.662 54.840 -0.156 0.000 0.824 32 L CB 0.715 42.542 42.059 -0.387 0.000 1.142 32 L HN 0.352 nan 8.230 nan 0.000 0.443 33 V N 2.525 122.481 119.914 0.069 0.000 2.531 33 V HA 0.231 4.351 4.120 0.000 0.000 0.301 33 V C -0.168 176.035 176.094 0.181 0.000 1.034 33 V CA -1.085 61.287 62.300 0.121 0.000 0.865 33 V CB 1.757 33.635 31.823 0.093 0.000 0.995 33 V HN 0.709 nan 8.190 nan 0.000 0.424 34 D N 2.867 123.388 120.400 0.202 0.000 2.487 34 D HA -0.051 4.589 4.640 0.000 0.000 0.243 34 D C 1.310 177.790 176.300 0.300 0.000 1.154 34 D CA 0.692 54.835 54.000 0.238 0.000 0.876 34 D CB 1.490 42.418 40.800 0.213 0.000 1.161 34 D HN 0.583 nan 8.370 nan 0.000 0.478 35 S N 3.590 119.436 115.700 0.242 0.000 2.374 35 S HA -0.259 4.211 4.470 0.000 0.000 0.227 35 S C 1.846 176.596 174.600 0.250 0.000 1.037 35 S CA 1.572 59.909 58.200 0.228 0.000 1.024 35 S CB -0.002 63.285 63.200 0.144 0.000 0.861 35 S HN 0.600 nan 8.310 nan 0.000 0.456 36 R N -0.306 120.323 120.500 0.215 0.000 2.073 36 R HA -0.090 4.250 4.340 0.000 0.000 0.234 36 R C 1.985 178.398 176.300 0.189 0.000 1.134 36 R CA 2.038 58.241 56.100 0.172 0.000 0.952 36 R CB -1.123 29.265 30.300 0.147 0.000 0.850 36 R HN 0.641 nan 8.270 nan 0.000 0.433 37 W N -0.167 121.199 121.300 0.110 0.000 2.358 37 W HA -0.179 4.481 4.660 0.000 0.000 0.303 37 W C 1.695 178.295 176.519 0.135 0.000 1.208 37 W CA 1.566 58.963 57.345 0.087 0.000 1.274 37 W CB -0.496 29.008 29.460 0.073 0.000 1.138 37 W HN 0.149 nan 8.180 nan 0.000 0.515 38 F N 1.581 121.692 119.950 0.269 0.000 2.134 38 F HA -0.141 4.386 4.527 0.000 0.000 0.299 38 F C 2.224 178.031 175.800 0.013 0.000 1.097 38 F CA 2.172 60.263 58.000 0.151 0.000 1.264 38 F CB -0.583 38.535 39.000 0.196 0.000 1.001 38 F HN -0.225 nan 8.300 nan 0.000 0.479 39 K N -0.588 119.843 120.400 0.052 0.000 2.147 39 K HA -0.227 4.093 4.320 0.000 0.000 0.205 39 K C 2.066 178.545 176.600 -0.200 0.000 1.049 39 K CA 1.380 57.621 56.287 -0.077 0.000 0.936 39 K CB -0.246 32.267 32.500 0.022 0.000 0.722 39 K HN 0.190 nan 8.250 nan 0.000 0.446 40 Q N 0.004 119.652 119.800 -0.254 0.000 2.079 40 Q HA -0.180 4.160 4.340 0.000 0.000 0.200 40 Q C 1.618 177.339 176.000 -0.464 0.000 0.974 40 Q CA 1.606 57.202 55.803 -0.345 0.000 0.840 40 Q CB -0.302 28.197 28.738 -0.399 0.000 0.898 40 Q HN 0.463 nan 8.270 nan 0.000 0.430 41 W N 1.009 121.762 121.300 -0.912 0.000 2.338 41 W HA -0.191 4.469 4.660 0.000 0.000 0.304 41 W C 1.598 177.804 176.519 -0.522 0.000 1.212 41 W CA 1.877 58.694 57.345 -0.879 0.000 1.264 41 W CB -0.066 28.654 29.460 -1.234 0.000 1.142 41 W HN 0.039 nan 8.180 nan 0.000 0.512 42 K N 0.283 120.331 120.400 -0.587 0.000 2.032 42 K HA -0.216 4.104 4.320 0.000 0.000 0.209 42 K C 2.054 178.338 176.600 -0.528 0.000 1.048 42 K CA 2.113 57.999 56.287 -0.669 0.000 0.927 42 K CB -0.341 31.868 32.500 -0.486 0.000 0.712 42 K HN 0.149 nan 8.250 nan 0.000 0.441 43 K N -0.188 119.975 120.400 -0.396 0.000 2.063 43 K HA -0.211 4.109 4.320 0.000 0.000 0.208 43 K C 2.149 178.554 176.600 -0.324 0.000 1.048 43 K CA 1.580 57.663 56.287 -0.340 0.000 0.928 43 K CB -0.290 32.065 32.500 -0.242 0.000 0.713 43 K HN 0.167 nan 8.250 nan 0.000 0.442 44 Y N 1.262 121.297 120.300 -0.441 0.000 2.242 44 Y HA -0.171 4.379 4.550 0.000 0.000 0.291 44 Y C 1.802 177.461 175.900 -0.402 0.000 1.137 44 Y CA 1.130 59.014 58.100 -0.359 0.000 1.181 44 Y CB 0.084 38.361 38.460 -0.305 0.000 0.989 44 Y HN -0.079 nan 8.280 nan 0.000 0.527 45 V N -2.382 117.112 119.914 -0.699 0.000 3.647 45 V HA 0.432 4.552 4.120 0.000 0.000 0.279 45 V C 1.330 177.103 176.094 -0.535 0.000 1.314 45 V CA 0.544 62.419 62.300 -0.709 0.000 1.125 45 V CB -0.607 30.689 31.823 -0.877 0.000 0.907 45 V HN 0.548 nan 8.190 nan 0.000 0.434 46 G N 0.384 108.893 108.800 -0.485 0.000 2.272 46 G HA2 -0.356 3.604 3.960 0.000 0.000 0.280 46 G HA3 -0.356 3.604 3.960 0.000 0.000 0.280 46 G C 0.230 174.916 174.900 -0.357 0.000 1.067 46 G CA 0.595 45.456 45.100 -0.398 0.000 0.902 46 G HN 0.657 nan 8.290 nan 0.000 0.500 47 F N 0.593 120.228 119.950 -0.526 0.000 2.126 47 F HA 0.038 4.565 4.527 0.000 0.000 0.299 47 F C 1.300 176.865 175.800 -0.392 0.000 1.096 47 F CA 1.846 59.592 58.000 -0.424 0.000 1.255 47 F CB 0.306 39.050 39.000 -0.426 0.000 0.997 47 F HN 0.276 nan 8.300 nan 0.000 0.479 48 D N -0.462 119.730 120.400 -0.347 0.000 2.193 48 D HA 0.107 4.747 4.640 0.000 0.000 0.244 48 D C 1.162 177.041 176.300 -0.702 0.000 1.064 48 D CA 0.586 54.166 54.000 -0.700 0.000 0.845 48 D CB 1.769 41.694 40.800 -1.458 0.000 1.148 48 D HN 0.172 nan 8.370 nan 0.000 0.464 49 S N 2.153 117.542 115.700 -0.520 0.000 2.419 49 S HA -0.142 4.328 4.470 0.000 0.000 0.233 49 S C 1.503 176.021 174.600 -0.136 0.000 1.016 49 S CA 0.461 58.515 58.200 -0.244 0.000 0.974 49 S CB -0.295 62.864 63.200 -0.069 0.000 0.786 49 S HN 0.756 nan 8.310 nan 0.000 0.492 50 W N 0.999 122.309 121.300 0.017 0.000 3.256 50 W HA 0.449 5.109 4.660 0.000 0.000 0.269 50 W C -0.008 176.560 176.519 0.081 0.000 1.310 50 W CA 0.084 57.462 57.345 0.055 0.000 1.673 50 W CB -0.399 29.093 29.460 0.053 0.000 1.115 50 W HN 0.294 nan 8.180 nan 0.000 0.686 51 D N 1.449 121.698 120.400 -0.251 0.000 3.060 51 D HA 0.072 4.712 4.640 0.000 0.000 0.326 51 D C 0.666 176.639 176.300 -0.544 0.000 1.253 51 D CA -0.005 53.797 54.000 -0.330 0.000 0.737 51 D CB 0.027 40.653 40.800 -0.290 0.000 1.260 51 D HN 0.231 nan 8.370 nan 0.000 0.542 52 K N 0.124 120.276 120.400 -0.414 0.000 2.413 52 K HA 0.074 4.395 4.320 0.000 0.000 0.204 52 K C 0.769 177.185 176.600 -0.307 0.000 1.041 52 K CA -0.306 55.754 56.287 -0.378 0.000 1.082 52 K CB -0.348 31.985 32.500 -0.278 0.000 0.871 52 K HN 0.119 nan 8.250 nan 0.000 0.535 53 Y N 0.365 120.611 120.300 -0.091 0.000 2.571 53 Y HA 0.130 4.680 4.550 0.000 0.000 0.294 53 Y C 1.251 177.111 175.900 -0.066 0.000 1.141 53 Y CA 0.169 58.230 58.100 -0.065 0.000 1.308 53 Y CB -0.238 38.203 38.460 -0.033 0.000 1.002 53 Y HN 0.064 nan 8.280 nan 0.000 0.551 54 Q N 0.548 120.167 119.800 -0.302 0.000 2.172 54 Q HA 0.223 4.563 4.340 0.000 0.000 0.217 54 Q C 0.080 175.967 176.000 -0.188 0.000 0.832 54 Q CA -0.378 55.335 55.803 -0.149 0.000 1.010 54 Q CB 0.372 29.029 28.738 -0.136 0.000 1.133 54 Q HN 0.499 nan 8.270 nan 0.000 0.489 55 M N 0.026 119.470 119.600 -0.261 0.000 2.290 55 M HA 0.010 4.490 4.480 0.000 0.000 0.356 55 M C 0.802 176.904 176.300 -0.329 0.000 1.448 55 M CA 1.759 56.851 55.300 -0.348 0.000 0.993 55 M CB 0.127 32.534 32.600 -0.322 0.000 1.934 55 M HN 0.504 nan 8.290 nan 0.000 0.461 56 G N 3.272 111.733 108.800 -0.566 0.000 2.179 56 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 56 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 56 G C -0.235 174.664 174.900 -0.003 0.000 0.977 56 G CA 0.389 45.241 45.100 -0.413 0.000 0.641 56 G HN 0.855 nan 8.290 nan 0.000 0.533 57 D N 0.486 120.929 120.400 0.071 0.000 2.325 57 D HA 0.424 5.064 4.640 0.000 0.000 0.251 57 D C 1.699 178.163 176.300 0.275 0.000 1.196 57 D CA -0.386 53.700 54.000 0.143 0.000 0.866 57 D CB 0.664 41.512 40.800 0.081 0.000 1.101 57 D HN 0.124 nan 8.370 nan 0.000 0.476 58 Q N 2.880 122.795 119.800 0.191 0.000 2.291 58 Q HA -0.108 4.232 4.340 0.000 0.000 0.206 58 Q C 0.949 177.007 176.000 0.097 0.000 0.976 58 Q CA 0.707 56.586 55.803 0.126 0.000 0.875 58 Q CB -0.051 28.700 28.738 0.021 0.000 0.927 58 Q HN 0.550 nan 8.270 nan 0.000 0.450 59 N N 0.336 119.089 118.700 0.089 0.000 2.453 59 N HA -0.089 4.651 4.740 0.000 0.000 0.183 59 N C 1.440 176.988 175.510 0.063 0.000 1.041 59 N CA 1.019 54.109 53.050 0.067 0.000 0.900 59 N CB 0.310 38.831 38.487 0.057 0.000 0.961 59 N HN 0.266 nan 8.380 nan 0.000 0.443 60 V N -3.117 116.847 119.914 0.084 0.000 3.276 60 V HA 0.260 4.380 4.120 0.000 0.000 0.319 60 V C 0.222 176.293 176.094 -0.039 0.000 1.427 60 V CA -0.835 61.484 62.300 0.032 0.000 1.102 60 V CB -1.222 30.611 31.823 0.017 0.000 1.020 60 V HN -0.024 nan 8.190 nan 0.000 0.456 61 Y N 4.270 124.430 120.300 -0.234 0.000 2.717 61 Y HA 0.298 4.848 4.550 0.000 0.000 0.330 61 Y C -0.926 174.784 175.900 -0.315 0.000 1.217 61 Y CA -1.343 56.417 58.100 -0.568 0.000 1.506 61 Y CB 1.154 39.339 38.460 -0.457 0.000 1.268 61 Y HN 0.197 nan 8.280 nan 0.000 0.561 62 P HA 0.139 nan 4.420 nan 0.000 0.236 62 P C 0.497 177.652 177.300 -0.242 0.000 1.177 62 P CA 1.239 63.954 63.100 -0.641 0.000 0.773 62 P CB 0.136 31.128 31.700 -1.181 0.000 0.878 63 G N 0.862 109.443 108.800 -0.365 0.000 2.750 63 G HA2 -0.166 3.794 3.960 0.000 0.000 0.228 63 G HA3 -0.166 3.794 3.960 0.000 0.000 0.228 63 G C -2.886 172.227 174.900 0.356 0.000 1.367 63 G CA -0.777 44.414 45.100 0.153 0.000 0.871 63 G HN 0.074 nan 8.290 nan 0.000 0.560 64 P HA 0.279 nan 4.420 nan 0.000 0.267 64 P C 0.708 177.979 177.300 -0.048 0.000 1.200 64 P CA -0.113 63.085 63.100 0.163 0.000 0.772 64 P CB 0.258 32.012 31.700 0.091 0.000 0.855 65 I N 2.365 122.656 120.570 -0.466 0.000 2.821 65 I HA -0.090 4.080 4.170 0.000 0.000 0.294 65 I C 0.836 176.596 176.117 -0.594 0.000 1.210 65 I CA 1.170 61.745 61.300 -1.208 0.000 1.430 65 I CB -0.138 37.246 38.000 -1.027 0.000 1.356 65 I HN 0.284 nan 8.210 nan 0.000 0.563 66 D N 6.335 126.404 120.400 -0.552 0.000 2.473 66 D HA 0.200 4.840 4.640 0.000 0.000 0.253 66 D C -0.088 176.201 176.300 -0.018 0.000 1.233 66 D CA -0.470 53.464 54.000 -0.110 0.000 0.908 66 D CB 0.738 41.583 40.800 0.075 0.000 1.170 66 D HN 0.314 nan 8.370 nan 0.000 0.558 67 N N 1.592 120.288 118.700 -0.008 0.000 2.251 67 N HA 0.023 4.764 4.740 0.000 0.000 0.217 67 N C 1.290 176.820 175.510 0.034 0.000 1.124 67 N CA -0.052 53.014 53.050 0.027 0.000 0.843 67 N CB 0.611 39.101 38.487 0.004 0.000 1.024 67 N HN 0.227 nan 8.380 nan 0.000 0.501 68 S N 0.518 116.243 115.700 0.041 0.000 2.381 68 S HA -0.193 4.277 4.470 0.000 0.000 0.230 68 S C 2.029 176.657 174.600 0.047 0.000 1.052 68 S CA 1.768 59.993 58.200 0.042 0.000 1.068 68 S CB -0.524 62.707 63.200 0.052 0.000 0.918 68 S HN 0.582 nan 8.310 nan 0.000 0.448 69 G N 0.818 109.659 108.800 0.068 0.000 2.479 69 G HA2 -0.120 3.841 3.960 0.000 0.000 0.220 69 G HA3 -0.120 3.841 3.960 0.000 0.000 0.220 69 G C 1.099 176.038 174.900 0.066 0.000 1.115 69 G CA 0.569 45.713 45.100 0.074 0.000 0.757 69 G HN 0.506 nan 8.290 nan 0.000 0.560 70 L N -0.488 120.767 121.223 0.052 0.000 2.567 70 L HA 0.371 4.712 4.340 0.000 0.000 0.225 70 L C 0.266 177.137 176.870 0.000 0.000 1.119 70 L CA -0.051 54.807 54.840 0.029 0.000 0.871 70 L CB -0.019 42.041 42.059 0.001 0.000 1.036 70 L HN 0.070 nan 8.230 nan 0.000 0.459 71 L N 0.773 122.000 121.223 0.007 0.000 2.346 71 L HA 0.368 4.708 4.340 0.000 0.000 0.276 71 L C -0.105 176.768 176.870 0.004 0.000 1.006 71 L CA -0.796 54.040 54.840 -0.006 0.000 0.817 71 L CB 1.810 43.864 42.059 -0.008 0.000 1.272 71 L HN 0.046 nan 8.230 nan 0.000 0.421 72 K N 0.549 120.948 120.400 -0.002 0.000 2.237 72 K HA 0.283 4.603 4.320 0.000 0.000 0.270 72 K C -0.798 175.803 176.600 0.002 0.000 1.015 72 K CA -0.821 55.468 56.287 0.003 0.000 0.949 72 K CB 0.663 33.163 32.500 -0.002 0.000 0.976 72 K HN 0.506 nan 8.250 nan 0.000 0.472 73 D N 0.407 120.811 120.400 0.007 0.000 2.383 73 D HA 0.529 5.169 4.640 0.000 0.000 0.248 73 D C 0.541 176.843 176.300 0.004 0.000 1.170 73 D CA -0.274 53.731 54.000 0.008 0.000 0.977 73 D CB 1.064 41.871 40.800 0.012 0.000 1.120 73 D HN 0.827 nan 8.370 nan 0.000 0.481 77 Q N 1.290 121.078 119.800 -0.020 0.000 2.293 77 Q HA 0.547 4.887 4.340 0.000 0.000 0.263 77 Q C -0.290 175.688 176.000 -0.036 0.000 1.002 77 Q CA 0.245 56.033 55.803 -0.025 0.000 0.910 77 Q CB 0.606 29.328 28.738 -0.026 0.000 1.185 77 Q HN 0.914 nan 8.270 nan 0.000 0.401 78 S N 4.269 119.948 115.700 -0.036 0.000 2.571 78 S HA 0.417 4.887 4.470 0.000 0.000 0.284 78 S C -1.294 173.276 174.600 -0.050 0.000 1.128 78 S CA -0.795 57.378 58.200 -0.045 0.000 0.970 78 S CB 1.017 64.195 63.200 -0.037 0.000 1.039 78 S HN 0.668 nan 8.310 nan 0.000 0.485 79 L N 4.684 125.866 121.223 -0.068 0.000 2.416 79 L HA 0.411 4.751 4.340 0.000 0.000 0.272 79 L C 0.358 177.192 176.870 -0.060 0.000 1.161 79 L CA 0.516 55.310 54.840 -0.076 0.000 0.845 79 L CB 0.319 42.312 42.059 -0.112 0.000 1.119 79 L HN 0.690 nan 8.230 nan 0.000 0.464 80 K N 3.508 123.885 120.400 -0.039 0.000 2.336 80 K HA 0.116 4.436 4.320 0.000 0.000 0.262 80 K C -0.122 176.447 176.600 -0.052 0.000 0.992 80 K CA -0.436 55.837 56.287 -0.023 0.000 0.927 80 K CB 0.357 32.866 32.500 0.014 0.000 0.956 80 K HN 0.519 nan 8.250 nan 0.000 0.495 81 E N 1.352 121.506 120.200 -0.078 0.000 2.345 81 E HA 0.039 4.389 4.350 0.000 0.000 0.259 81 E C -0.043 176.481 176.600 -0.126 0.000 1.117 81 E CA -0.244 56.017 56.400 -0.230 0.000 0.913 81 E CB 0.530 29.973 29.700 -0.428 0.000 1.057 81 E HN 0.633 nan 8.360 nan 0.000 0.432 82 H N -1.233 117.851 119.070 0.024 0.000 2.958 82 H HA -0.181 4.375 4.556 0.000 0.000 0.274 82 H C -0.054 175.309 175.328 0.059 0.000 1.184 82 H CA 0.332 56.401 56.048 0.035 0.000 1.143 82 H CB -2.221 27.556 29.762 0.026 0.000 1.297 82 H HN 0.338 nan 8.280 nan 0.000 0.356 83 L N 1.089 122.398 121.223 0.143 0.000 2.426 83 L HA 0.263 4.603 4.340 0.000 0.000 0.271 83 L C 1.135 178.152 176.870 0.245 0.000 1.169 83 L CA 0.358 55.321 54.840 0.205 0.000 0.836 83 L CB 0.590 42.784 42.059 0.225 0.000 1.112 83 L HN 0.071 nan 8.230 nan 0.000 0.465 84 I N 1.949 122.614 120.570 0.159 0.000 2.436 84 I HA 0.172 4.342 4.170 0.000 0.000 0.289 84 I C -0.092 175.806 176.117 -0.366 0.000 1.010 84 I CA -0.800 60.499 61.300 -0.001 0.000 1.098 84 I CB 1.709 39.703 38.000 -0.011 0.000 1.266 84 I HN 0.506 nan 8.210 nan 0.000 0.434 85 D N 6.458 126.539 120.400 -0.532 0.000 2.703 85 D HA -0.109 4.531 4.640 0.000 0.000 0.225 85 D C 1.004 177.015 176.300 -0.481 0.000 1.119 85 D CA 1.376 54.896 54.000 -0.799 0.000 0.845 85 D CB 0.657 41.282 40.800 -0.292 0.000 1.182 85 D HN 0.659 nan 8.370 nan 0.000 0.493 86 E N 0.336 120.264 120.200 -0.453 0.000 5.003 86 E HA -0.305 4.045 4.350 0.000 0.000 0.166 86 E C 1.621 178.131 176.600 -0.151 0.000 1.244 86 E CA 1.178 57.453 56.400 -0.208 0.000 2.281 86 E CB -1.171 28.463 29.700 -0.110 0.000 1.825 86 E HN 0.347 nan 8.360 nan 0.000 0.420 87 L N 1.770 122.897 121.223 -0.160 0.000 1.988 87 L HA -0.080 4.260 4.340 0.000 0.000 0.207 87 L C 2.130 178.978 176.870 -0.036 0.000 1.071 87 L CA 2.414 57.212 54.840 -0.068 0.000 0.744 87 L CB -0.535 41.497 42.059 -0.045 0.000 0.893 87 L HN 0.155 nan 8.230 nan 0.000 0.433 88 D N -2.394 117.969 120.400 -0.060 0.000 2.277 88 D HA 0.033 4.673 4.640 0.000 0.000 0.209 88 D C -0.025 176.366 176.300 0.151 0.000 0.970 88 D CA 0.582 54.626 54.000 0.073 0.000 0.874 88 D CB 0.501 41.403 40.800 0.169 0.000 0.982 88 D HN 0.348 nan 8.370 nan 0.000 0.504 89 Y N -0.212 120.107 120.300 0.033 0.000 2.625 89 Y HA 0.527 5.077 4.550 0.000 0.000 0.338 89 Y C -0.964 174.932 175.900 -0.008 0.000 1.123 89 Y CA -1.888 56.224 58.100 0.020 0.000 1.046 89 Y CB 0.627 39.087 38.460 0.000 0.000 1.299 89 Y HN -0.234 nan 8.280 nan 0.000 0.464 90 I N 0.101 120.736 120.570 0.109 0.000 3.023 90 I HA 0.790 4.960 4.170 0.000 0.000 0.312 90 I C -1.541 174.653 176.117 0.129 0.000 1.056 90 I CA -1.587 59.704 61.300 -0.014 0.000 1.033 90 I CB 1.978 39.836 38.000 -0.237 0.000 1.233 90 I HN 0.664 nan 8.210 nan 0.000 0.462 91 L N 3.356 124.656 121.223 0.129 0.000 2.365 91 L HA 0.647 4.988 4.340 0.000 0.000 0.273 91 L C -0.942 176.161 176.870 0.388 0.000 1.000 91 L CA -0.554 54.459 54.840 0.288 0.000 0.819 91 L CB 1.821 44.062 42.059 0.303 0.000 1.284 91 L HN 0.521 nan 8.230 nan 0.000 0.418 92 L N 4.188 125.613 121.223 0.337 0.000 2.381 92 L HA 0.613 4.954 4.340 0.000 0.000 0.268 92 L C -2.268 174.456 176.870 -0.244 0.000 0.997 92 L CA -1.824 53.069 54.840 0.088 0.000 0.818 92 L CB 2.756 44.836 42.059 0.035 0.000 1.310 92 L HN 0.331 nan 8.230 nan 0.000 0.416 93 P HA 0.109 nan 4.420 nan 0.000 0.275 93 P C 0.382 177.469 177.300 -0.355 0.000 1.266 93 P CA -0.280 62.096 63.100 -1.205 0.000 0.793 93 P CB 0.652 31.622 31.700 -1.216 0.000 1.074 94 T N -0.581 113.856 114.554 -0.195 0.000 2.635 94 T HA -0.225 4.126 4.350 0.000 0.000 0.267 94 T C 1.633 176.285 174.700 -0.081 0.000 1.040 94 T CA 2.017 64.133 62.100 0.026 0.000 1.156 94 T CB -0.673 68.228 68.868 0.054 0.000 0.863 94 T HN 0.607 nan 8.240 nan 0.000 0.430 95 E N 0.339 120.463 120.200 -0.127 0.000 2.085 95 E HA -0.132 4.218 4.350 0.000 0.000 0.194 95 E C 2.430 178.926 176.600 -0.173 0.000 0.994 95 E CA 1.228 57.548 56.400 -0.133 0.000 0.801 95 E CB -0.457 29.183 29.700 -0.101 0.000 0.743 95 E HN 0.535 nan 8.360 nan 0.000 0.453 96 G N 1.083 109.789 108.800 -0.158 0.000 2.404 96 G HA2 -0.282 3.678 3.960 0.000 0.000 0.215 96 G HA3 -0.282 3.678 3.960 0.000 0.000 0.215 96 G C 1.309 176.097 174.900 -0.187 0.000 1.174 96 G CA 0.573 45.586 45.100 -0.144 0.000 0.780 96 G HN 0.488 nan 8.290 nan 0.000 0.537 97 W N 1.754 122.842 121.300 -0.353 0.000 2.333 97 W HA -0.169 4.491 4.660 0.000 0.000 0.316 97 W C 2.078 178.303 176.519 -0.490 0.000 1.215 97 W CA 1.500 58.560 57.345 -0.476 0.000 1.278 97 W CB -0.239 28.711 29.460 -0.850 0.000 1.154 97 W HN 0.166 nan 8.180 nan 0.000 0.486 98 N N 0.787 119.217 118.700 -0.449 0.000 2.104 98 N HA -0.186 4.554 4.740 0.000 0.000 0.190 98 N C 1.647 176.786 175.510 -0.618 0.000 1.024 98 N CA 1.959 54.711 53.050 -0.495 0.000 0.853 98 N CB -0.713 37.607 38.487 -0.278 0.000 1.008 98 N HN 0.281 nan 8.380 nan 0.000 0.424 99 K N 0.617 120.614 120.400 -0.671 0.000 2.002 99 K HA -0.027 4.293 4.320 0.000 0.000 0.209 99 K C 2.129 177.929 176.600 -1.334 0.000 1.048 99 K CA 0.843 56.436 56.287 -1.156 0.000 0.930 99 K CB -0.275 31.491 32.500 -1.222 0.000 0.714 99 K HN 0.121 nan 8.250 nan 0.000 0.438 100 L N 0.679 121.415 121.223 -0.810 0.000 2.079 100 L HA -0.206 4.135 4.340 0.000 0.000 0.210 100 L C 2.356 178.995 176.870 -0.386 0.000 1.081 100 L CA 0.925 55.543 54.840 -0.369 0.000 0.752 100 L CB -0.481 41.355 42.059 -0.372 0.000 0.896 100 L HN 0.029 nan 8.230 nan 0.000 0.433 101 V N -0.230 119.232 119.914 -0.753 0.000 2.358 101 V HA -0.262 3.858 4.120 0.000 0.000 0.246 101 V C 2.691 178.574 176.094 -0.351 0.000 1.047 101 V CA 2.004 63.922 62.300 -0.637 0.000 1.035 101 V CB -0.516 30.808 31.823 -0.831 0.000 0.658 101 V HN 0.643 nan 8.190 nan 0.000 0.452 102 S N -1.050 114.411 115.700 -0.399 0.000 2.402 102 S HA -0.195 4.275 4.470 0.000 0.000 0.229 102 S C 1.740 176.306 174.600 -0.057 0.000 1.021 102 S CA 1.154 59.211 58.200 -0.239 0.000 0.974 102 S CB -0.505 62.537 63.200 -0.264 0.000 0.800 102 S HN 0.647 nan 8.310 nan 0.000 0.484 103 W N 0.608 121.851 121.300 -0.095 0.000 2.453 103 W HA 0.251 4.911 4.660 0.000 0.000 0.289 103 W C 1.501 177.780 176.519 -0.399 0.000 1.215 103 W CA 0.111 57.334 57.345 -0.203 0.000 1.297 103 W CB -1.034 28.340 29.460 -0.142 0.000 1.113 103 W HN 0.427 nan 8.180 nan 0.000 0.551 104 Y N 0.032 120.471 120.300 0.231 0.000 2.430 104 Y HA 0.134 4.685 4.550 0.000 0.000 0.254 104 Y C 1.110 177.050 175.900 0.066 0.000 1.088 104 Y CA 1.062 59.280 58.100 0.196 0.000 1.267 104 Y CB -0.203 38.412 38.460 0.259 0.000 1.204 104 Y HN -0.143 nan 8.280 nan 0.000 0.515 105 T N -1.040 113.547 114.554 0.055 0.000 0.541 105 T HA -0.237 4.113 4.350 0.000 0.000 0.774 105 T C -0.760 173.867 174.700 -0.121 0.000 0.992 105 T CA -0.510 61.566 62.100 -0.041 0.000 4.077 105 T CB -0.773 68.102 68.868 0.011 0.000 2.303 105 T HN 0.187 nan 8.240 nan 0.000 0.398 106 L N 2.372 123.508 121.223 -0.144 0.000 2.292 106 L HA 0.703 5.044 4.340 0.000 0.000 0.284 106 L C 0.894 177.732 176.870 -0.054 0.000 1.065 106 L CA -0.748 54.011 54.840 -0.135 0.000 0.806 106 L CB 1.139 43.160 42.059 -0.064 0.000 1.175 106 L HN 1.017 nan 8.230 nan 0.000 0.431 107 M N 3.726 123.294 119.600 -0.052 0.000 2.255 107 M HA -0.019 4.461 4.480 0.000 0.000 0.356 107 M C 0.389 176.693 176.300 0.007 0.000 1.338 107 M CA 0.631 55.927 55.300 -0.007 0.000 0.962 107 M CB 0.133 32.731 32.600 -0.003 0.000 1.877 107 M HN 0.707 nan 8.290 nan 0.000 0.463 108 E N 3.385 123.595 120.200 0.017 0.000 2.452 108 E HA 0.105 4.455 4.350 0.000 0.000 0.261 108 E C 0.916 177.526 176.600 0.017 0.000 0.987 108 E CA 1.140 57.550 56.400 0.017 0.000 0.926 108 E CB 0.224 29.936 29.700 0.020 0.000 0.934 108 E HN 0.974 nan 8.360 nan 0.000 0.452 109 G N 3.191 112.000 108.800 0.015 0.000 2.179 109 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 109 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 109 G C 0.031 174.939 174.900 0.013 0.000 0.977 109 G CA 0.394 45.502 45.100 0.013 0.000 0.641 109 G HN 0.541 nan 8.290 nan 0.000 0.533 110 Q N -0.160 119.649 119.800 0.016 0.000 2.348 110 Q HA 0.619 4.959 4.340 0.000 0.000 0.271 110 Q C -0.782 175.236 176.000 0.031 0.000 1.067 110 Q CA -0.670 55.144 55.803 0.018 0.000 0.839 110 Q CB 2.092 30.842 28.738 0.020 0.000 1.354 110 Q HN 0.206 nan 8.270 nan 0.000 0.447 111 E N 0.768 120.984 120.200 0.027 0.000 2.263 111 E HA 0.417 4.767 4.350 0.000 0.000 0.264 111 E C -2.598 174.029 176.600 0.046 0.000 0.923 111 E CA -2.002 54.422 56.400 0.040 0.000 0.802 111 E CB 1.577 31.284 29.700 0.012 0.000 1.228 111 E HN 0.488 nan 8.360 nan 0.000 0.417 112 P HA 0.139 nan 4.420 nan 0.000 0.267 112 P C -0.424 176.775 177.300 -0.168 0.000 1.200 112 P CA 0.253 63.334 63.100 -0.031 0.000 0.772 112 P CB 0.265 32.005 31.700 0.068 0.000 0.855 113 I N 1.513 121.889 120.570 -0.324 0.000 2.316 113 I HA 0.360 4.530 4.170 0.000 0.000 0.286 113 I C 0.417 176.265 176.117 -0.450 0.000 1.107 113 I CA -0.534 60.580 61.300 -0.310 0.000 1.219 113 I CB 0.344 38.177 38.000 -0.279 0.000 1.455 113 I HN 0.253 nan 8.210 nan 0.000 0.498 114 A N 6.976 129.506 122.820 -0.484 0.000 2.289 114 A HA 0.815 5.136 4.320 0.000 0.000 0.298 114 A C -0.043 177.251 177.584 -0.483 0.000 1.208 114 A CA -0.514 51.051 52.037 -0.786 0.000 0.845 114 A CB 0.580 19.167 19.000 -0.688 0.000 1.125 114 A HN 0.553 nan 8.150 nan 0.000 0.517 115 R N 1.680 121.911 120.500 -0.449 0.000 2.837 115 R HA 0.517 4.857 4.340 0.000 0.000 0.271 115 R C -0.987 175.209 176.300 -0.173 0.000 0.993 115 R CA -0.827 55.118 56.100 -0.258 0.000 0.931 115 R CB 1.742 31.910 30.300 -0.221 0.000 1.206 115 R HN 0.694 nan 8.270 nan 0.000 0.474 116 K N 0.968 121.298 120.400 -0.117 0.000 2.156 116 K HA 0.369 4.689 4.320 0.000 0.000 0.254 116 K C -0.266 176.301 176.600 -0.056 0.000 0.950 116 K CA -0.902 55.349 56.287 -0.061 0.000 0.849 116 K CB 2.160 34.626 32.500 -0.058 0.000 1.100 116 K HN 0.230 nan 8.250 nan 0.000 0.434 117 V N 3.221 123.121 119.914 -0.024 0.000 2.479 117 V HA 0.063 4.184 4.120 0.000 0.000 0.281 117 V C 0.443 176.509 176.094 -0.046 0.000 1.031 117 V CA -0.446 61.814 62.300 -0.066 0.000 1.038 117 V CB 0.592 32.385 31.823 -0.049 0.000 0.981 117 V HN 0.553 nan 8.190 nan 0.000 0.478 118 V N 2.211 122.089 119.914 -0.059 0.000 3.019 118 V HA 0.656 4.777 4.120 0.000 0.000 0.317 118 V C -0.250 175.819 176.094 -0.041 0.000 1.094 118 V CA -1.022 61.252 62.300 -0.042 0.000 1.000 118 V CB 1.979 33.778 31.823 -0.041 0.000 1.060 118 V HN 0.783 nan 8.190 nan 0.000 0.443 119 E N 1.660 121.843 120.200 -0.028 0.000 2.167 119 E HA 0.414 4.764 4.350 0.000 0.000 0.284 119 E C -0.738 175.848 176.600 -0.022 0.000 1.016 119 E CA -0.146 56.240 56.400 -0.024 0.000 0.817 119 E CB 1.488 31.178 29.700 -0.016 0.000 1.080 119 E HN 0.738 nan 8.360 nan 0.000 0.397 120 Q N 1.983 121.769 119.800 -0.022 0.000 2.337 120 Q HA 0.460 4.800 4.340 0.000 0.000 0.270 120 Q C -0.633 175.362 176.000 -0.008 0.000 1.043 120 Q CA -0.794 54.999 55.803 -0.017 0.000 0.794 120 Q CB 1.652 30.377 28.738 -0.022 0.000 1.281 120 Q HN 0.649 nan 8.270 nan 0.000 0.446 121 G N 3.987 112.786 108.800 -0.001 0.000 2.403 121 G HA2 0.522 4.482 3.960 0.000 0.000 0.259 121 G HA3 0.522 4.482 3.960 0.000 0.000 0.259 121 G C -0.382 174.531 174.900 0.021 0.000 1.244 121 G CA -0.386 44.720 45.100 0.010 0.000 0.849 121 G HN 0.680 nan 8.290 nan 0.000 0.532 122 M N 1.532 121.150 119.600 0.029 0.000 2.421 122 M HA 0.518 4.998 4.480 0.000 0.000 0.287 122 M C -1.760 174.585 176.300 0.075 0.000 1.183 122 M CA -0.992 54.338 55.300 0.050 0.000 0.916 122 M CB 2.406 35.017 32.600 0.018 0.000 1.701 122 M HN 0.303 nan 8.290 nan 0.000 0.470 123 F N 3.909 123.835 119.950 -0.040 0.000 2.420 123 F HA 0.689 5.216 4.527 0.000 0.000 0.352 123 F C -0.630 175.135 175.800 -0.058 0.000 1.108 123 F CA -0.280 57.688 58.000 -0.052 0.000 1.162 123 F CB 1.031 40.009 39.000 -0.038 0.000 1.118 123 F HN 0.543 nan 8.300 nan 0.000 0.510 124 V N 3.151 122.600 119.914 -0.774 0.000 3.102 124 V HA 0.648 4.768 4.120 0.000 0.000 0.312 124 V C -1.314 174.307 176.094 -0.789 0.000 1.135 124 V CA -1.188 60.763 62.300 -0.582 0.000 1.022 124 V CB 2.203 33.812 31.823 -0.357 0.000 1.056 124 V HN 0.575 nan 8.190 nan 0.000 0.436 125 K N 1.569 121.737 120.400 -0.387 0.000 2.339 125 K HA 0.545 4.865 4.320 0.000 0.000 0.264 125 K C -1.090 175.521 176.600 0.019 0.000 0.986 125 K CA -0.160 55.984 56.287 -0.238 0.000 0.866 125 K CB 1.198 33.637 32.500 -0.101 0.000 1.103 125 K HN 0.980 nan 8.250 nan 0.000 0.441 126 H N 0.145 119.136 119.070 -0.133 0.000 2.495 126 H HA 0.266 4.822 4.556 0.000 0.000 0.348 126 H C -0.258 175.039 175.328 -0.053 0.000 1.113 126 H CA -0.983 55.015 56.048 -0.082 0.000 1.195 126 H CB 1.624 31.340 29.762 -0.076 0.000 1.521 126 H HN 0.515 nan 8.280 nan 0.000 0.509 127 C N 3.196 122.536 119.300 0.067 0.000 2.637 127 C HA 0.185 4.645 4.460 0.000 0.000 0.418 127 C C 0.282 175.289 174.990 0.028 0.000 1.319 127 C CA -0.079 58.955 59.018 0.027 0.000 1.949 127 C CB -1.113 26.626 27.740 -0.002 0.000 2.639 127 C HN 0.800 nan 8.230 nan 0.000 0.594 128 K N 1.546 121.960 120.400 0.024 0.000 2.502 128 K HA 0.678 4.998 4.320 0.000 0.000 0.257 128 K C -1.627 174.980 176.600 0.011 0.000 0.938 128 K CA -0.752 55.548 56.287 0.021 0.000 0.819 128 K CB 0.859 33.379 32.500 0.034 0.000 1.333 128 K HN 0.235 nan 8.250 nan 0.000 0.434 129 V N 2.058 121.974 119.914 0.003 0.000 2.479 129 V HA 0.040 4.160 4.120 0.000 0.000 0.281 129 V C 0.174 176.264 176.094 -0.006 0.000 1.031 129 V CA -0.067 62.228 62.300 -0.008 0.000 1.038 129 V CB 0.719 32.531 31.823 -0.018 0.000 0.981 129 V HN 0.874 nan 8.190 nan 0.000 0.478 130 E N 4.206 124.400 120.200 -0.009 0.000 1.865 130 E HA 0.174 4.524 4.350 0.000 0.000 0.269 130 E C 0.591 177.163 176.600 -0.046 0.000 1.177 130 E CA -0.308 56.090 56.400 -0.003 0.000 0.932 130 E CB 0.838 30.543 29.700 0.008 0.000 1.066 130 E HN 0.591 nan 8.360 nan 0.000 0.405 131 V N 4.537 124.402 119.914 -0.081 0.000 2.407 131 V HA -0.132 3.988 4.120 0.000 0.000 0.245 131 V C 0.153 175.988 176.094 -0.431 0.000 1.041 131 V CA 1.098 63.240 62.300 -0.264 0.000 1.040 131 V CB -0.321 31.316 31.823 -0.310 0.000 0.671 131 V HN 0.539 nan 8.190 nan 0.000 0.455 132 Y N -0.222 120.081 120.300 0.006 0.000 2.328 132 Y HA 0.658 5.208 4.550 0.000 0.000 0.337 132 Y C -0.134 175.770 175.900 0.007 0.000 0.966 132 Y CA -1.065 57.039 58.100 0.006 0.000 1.136 132 Y CB 1.280 39.744 38.460 0.006 0.000 1.170 132 Y HN -0.029 nan 8.280 nan 0.000 0.470 133 L N 0.000 121.303 121.223 0.133 0.000 2.949 133 L HA 0.000 4.340 4.340 0.000 0.000 0.249 133 L CA 0.000 54.889 54.840 0.081 0.000 0.813 133 L CB 0.000 42.103 42.059 0.073 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502