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 1m2p_1_A DATA FIRST_RESID 7 DATA SEQUENCE SKARVYADVN VLRPKEYWDY EALTVQWGEQ DDYEVVRKVG RGKYSEVFEG DATA SEQUENCE INVNNNEKCI IKILKPVKKK KIKREIKILQ NLCGGPNIVK LLDIVRDQHS DATA SEQUENCE KTPSLIFEYV NNTDFKVLYP TLTDYDIRYY IYELLKALDY CHSQGIMHRD DATA SEQUENCE VKPHNVMIDH ELRKLRLIDW GLAEFYHPGK EYNVRVASRY FKGPELLVDL DATA SEQUENCE QDYDYSLDMW SLGCMFAGMI FRKEPFFYGH DNHDQLVKIA KVLGTDGLNV DATA SEQUENCE YLNKYRIELD PQLEALVGRH SRKPWLKFMN ADNQHLVSPE AIDFLDKLLR DATA SEQUENCE YDHQERLTAL EAMTHPYFQQ VRAAE 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.736 174.600 0.227 0.000 1.055 7 S CA 0.000 58.359 58.200 0.265 0.000 1.107 7 S CB 0.000 63.423 63.200 0.371 0.000 0.593 8 K N 2.010 122.545 120.400 0.225 0.000 2.482 8 K HA 0.870 5.226 4.320 0.061 0.000 0.257 8 K C -0.282 176.415 176.600 0.161 0.000 0.969 8 K CA -1.060 55.375 56.287 0.246 0.000 0.842 8 K CB 1.640 34.272 32.500 0.219 0.000 1.359 8 K HN 0.766 nan 8.250 nan 0.000 0.441 9 A N 1.390 124.241 122.820 0.052 0.000 2.483 9 A HA 0.125 4.481 4.320 0.061 0.000 0.238 9 A C 0.478 178.086 177.584 0.040 0.000 1.070 9 A CA -0.242 51.742 52.037 -0.089 0.000 0.770 9 A CB 0.028 18.806 19.000 -0.370 0.000 1.008 9 A HN 0.837 nan 8.150 nan 0.000 0.497 10 R N 0.018 120.537 120.500 0.032 0.000 2.276 10 R HA 0.153 4.529 4.340 0.061 0.000 0.196 10 R C 0.090 176.377 176.300 -0.022 0.000 0.961 10 R CA 0.978 57.092 56.100 0.022 0.000 1.024 10 R CB -0.090 30.222 30.300 0.020 0.000 0.940 10 R HN 0.729 nan 8.270 nan 0.000 0.480 11 V N -5.054 114.831 119.914 -0.048 0.000 3.114 11 V HA 0.299 4.456 4.120 0.061 0.000 0.308 11 V C -0.639 175.414 176.094 -0.069 0.000 1.168 11 V CA -1.318 60.858 62.300 -0.207 0.000 1.015 11 V CB 1.411 32.932 31.823 -0.503 0.000 1.050 11 V HN 0.339 nan 8.190 nan 0.000 0.433 12 Y N 0.248 120.576 120.300 0.048 0.000 4.144 12 Y HA -0.306 4.280 4.550 0.061 0.000 0.216 12 Y C 1.803 177.857 175.900 0.257 0.000 1.115 12 Y CA 0.937 59.077 58.100 0.067 0.000 1.729 12 Y CB -2.179 36.195 38.460 -0.144 0.000 1.553 12 Y HN 1.104 nan 8.280 nan 0.000 0.633 13 A N 0.413 123.450 122.820 0.362 0.000 1.978 13 A HA -0.193 4.163 4.320 0.061 0.000 0.220 13 A C 1.884 179.681 177.584 0.356 0.000 1.170 13 A CA 1.914 54.204 52.037 0.422 0.000 0.636 13 A CB -0.365 18.814 19.000 0.298 0.000 0.810 13 A HN 0.535 nan 8.150 nan 0.000 0.448 14 D N -0.926 119.621 120.400 0.245 0.000 2.368 14 D HA 0.149 4.825 4.640 0.061 0.000 0.218 14 D C 1.153 177.546 176.300 0.154 0.000 1.112 14 D CA 0.277 54.379 54.000 0.169 0.000 0.834 14 D CB -0.576 40.296 40.800 0.120 0.000 0.953 14 D HN 0.138 nan 8.370 nan 0.000 0.505 15 V N 1.119 121.151 119.914 0.196 0.000 2.255 15 V HA -0.275 3.881 4.120 0.061 0.000 0.247 15 V C 1.982 178.147 176.094 0.118 0.000 1.051 15 V CA 1.862 64.240 62.300 0.131 0.000 1.018 15 V CB -0.504 31.401 31.823 0.135 0.000 0.641 15 V HN 0.337 nan 8.190 nan 0.000 0.445 16 N N -0.352 118.448 118.700 0.166 0.000 2.457 16 N HA -0.033 4.744 4.740 0.061 0.000 0.180 16 N C 1.595 177.180 175.510 0.126 0.000 1.050 16 N CA 0.759 53.920 53.050 0.185 0.000 0.906 16 N CB 0.206 38.706 38.487 0.021 0.000 0.968 16 N HN 0.368 nan 8.380 nan 0.000 0.445 17 V N 1.055 121.024 119.914 0.092 0.000 2.548 17 V HA -0.054 4.102 4.120 0.061 0.000 0.249 17 V C 2.106 178.265 176.094 0.108 0.000 1.055 17 V CA 1.050 63.397 62.300 0.077 0.000 1.065 17 V CB -0.168 31.691 31.823 0.060 0.000 0.681 17 V HN 0.227 nan 8.190 nan 0.000 0.462 18 L N -1.083 120.199 121.223 0.100 0.000 2.477 18 L HA 0.143 4.520 4.340 0.061 0.000 0.220 18 L C 1.160 178.077 176.870 0.078 0.000 1.106 18 L CA 0.323 55.209 54.840 0.077 0.000 0.851 18 L CB -0.059 42.030 42.059 0.051 0.000 0.994 18 L HN 0.198 nan 8.230 nan 0.000 0.462 19 R N 1.163 121.727 120.500 0.108 0.000 2.457 19 R HA 0.292 4.668 4.340 0.061 0.000 0.284 19 R C -2.153 174.272 176.300 0.208 0.000 1.024 19 R CA -1.902 54.251 56.100 0.088 0.000 1.025 19 R CB 0.293 30.558 30.300 -0.059 0.000 1.063 19 R HN -0.140 nan 8.270 nan 0.000 0.493 20 P HA -0.085 nan 4.420 nan 0.000 0.266 20 P C -0.087 177.215 177.300 0.003 0.000 1.193 20 P CA 0.132 63.280 63.100 0.080 0.000 0.770 20 P CB 0.746 32.464 31.700 0.029 0.000 0.836 21 K N 2.514 122.834 120.400 -0.132 0.000 2.160 21 K HA -0.221 4.135 4.320 0.061 0.000 0.206 21 K C 1.939 178.010 176.600 -0.882 0.000 1.047 21 K CA 2.071 57.974 56.287 -0.641 0.000 0.930 21 K CB -0.131 32.108 32.500 -0.436 0.000 0.720 21 K HN 0.578 nan 8.250 nan 0.000 0.450 22 E N -0.642 119.307 120.200 -0.418 0.000 2.160 22 E HA -0.285 4.102 4.350 0.061 0.000 0.195 22 E C 1.936 178.370 176.600 -0.278 0.000 0.991 22 E CA 1.179 57.386 56.400 -0.322 0.000 0.810 22 E CB -0.675 28.932 29.700 -0.154 0.000 0.742 22 E HN 0.498 nan 8.360 nan 0.000 0.466 23 Y N 1.965 122.102 120.300 -0.271 0.000 2.128 23 Y HA -0.243 4.343 4.550 0.060 0.000 0.284 23 Y C 1.975 177.808 175.900 -0.111 0.000 1.154 23 Y CA 2.349 60.405 58.100 -0.073 0.000 1.149 23 Y CB -0.286 38.229 38.460 0.092 0.000 0.976 23 Y HN 0.379 nan 8.280 nan 0.000 0.505 24 W N -1.034 120.101 121.300 -0.275 0.000 3.058 24 W HA 0.234 4.931 4.660 0.061 0.000 0.306 24 W C -0.063 176.056 176.519 -0.666 0.000 1.188 24 W CA 0.270 57.020 57.345 -0.993 0.000 1.651 24 W CB -0.660 28.437 29.460 -0.606 0.000 1.051 24 W HN 0.058 nan 8.180 nan 0.000 0.592 25 D N 2.455 122.269 120.400 -0.976 0.000 2.545 25 D HA -0.029 4.648 4.640 0.061 0.000 0.227 25 D C 1.249 177.311 176.300 -0.396 0.000 1.150 25 D CA -0.316 53.228 54.000 -0.760 0.000 1.046 25 D CB -0.581 39.659 40.800 -0.933 0.000 1.098 25 D HN 0.282 nan 8.370 nan 0.000 0.502 26 Y N 0.522 120.701 120.300 -0.201 0.000 2.293 26 Y HA 0.037 4.623 4.550 0.060 0.000 0.291 26 Y C 1.621 177.491 175.900 -0.050 0.000 1.137 26 Y CA 0.628 58.684 58.100 -0.074 0.000 1.202 26 Y CB -0.529 37.984 38.460 0.088 0.000 0.990 26 Y HN 0.174 nan 8.280 nan 0.000 0.537 27 E N 1.013 120.996 120.200 -0.361 0.000 2.267 27 E HA -0.111 4.275 4.350 0.061 0.000 0.197 27 E C 1.798 178.331 176.600 -0.112 0.000 0.998 27 E CA 0.841 57.131 56.400 -0.185 0.000 0.830 27 E CB -0.168 29.367 29.700 -0.276 0.000 0.751 27 E HN 0.633 nan 8.360 nan 0.000 0.491 28 A N 0.818 123.545 122.820 -0.156 0.000 2.370 28 A HA 0.132 4.489 4.320 0.061 0.000 0.238 28 A C 0.472 178.001 177.584 -0.092 0.000 1.289 28 A CA -0.282 51.679 52.037 -0.127 0.000 0.885 28 A CB -0.140 18.753 19.000 -0.177 0.000 0.961 28 A HN 0.136 nan 8.150 nan 0.000 0.499 29 L N 1.084 122.273 121.223 -0.057 0.000 2.371 29 L HA 0.536 4.912 4.340 0.061 0.000 0.272 29 L C 0.260 177.101 176.870 -0.049 0.000 1.124 29 L CA 0.593 55.403 54.840 -0.050 0.000 0.816 29 L CB 1.224 43.272 42.059 -0.019 0.000 1.129 29 L HN 0.196 nan 8.230 nan 0.000 0.448 30 T N 2.351 116.863 114.554 -0.070 0.000 2.912 30 T HA 0.498 4.884 4.350 0.061 0.000 0.326 30 T C -0.273 174.341 174.700 -0.143 0.000 1.080 30 T CA -0.742 61.318 62.100 -0.067 0.000 1.000 30 T CB 0.436 69.281 68.868 -0.038 0.000 1.008 30 T HN 0.419 nan 8.240 nan 0.000 0.473 31 V N 4.291 124.055 119.914 -0.250 0.000 2.617 31 V HA 0.087 4.244 4.120 0.061 0.000 0.304 31 V C 0.494 176.261 176.094 -0.545 0.000 1.040 31 V CA -0.023 61.954 62.300 -0.540 0.000 1.149 31 V CB 0.172 31.347 31.823 -1.080 0.000 0.914 31 V HN 0.816 nan 8.190 nan 0.000 0.487 32 Q N 4.184 123.734 119.800 -0.417 0.000 2.571 32 Q HA 0.205 4.582 4.340 0.061 0.000 0.222 32 Q C -0.670 175.215 176.000 -0.192 0.000 1.167 32 Q CA -0.066 55.611 55.803 -0.210 0.000 0.966 32 Q CB 0.529 29.200 28.738 -0.111 0.000 1.274 32 Q HN 0.725 nan 8.270 nan 0.000 0.552 33 W N 1.501 122.808 121.300 0.011 0.000 2.322 33 W HA 0.276 4.973 4.660 0.061 0.000 0.328 33 W C 1.311 177.845 176.519 0.026 0.000 1.395 33 W CA -0.188 57.168 57.345 0.017 0.000 1.267 33 W CB 0.519 29.990 29.460 0.018 0.000 1.259 33 W HN 0.549 nan 8.180 nan 0.000 0.560 34 G N 1.677 110.643 108.800 0.276 0.000 2.582 34 G HA2 0.227 4.223 3.960 0.061 0.000 0.232 34 G HA3 0.227 4.223 3.960 0.061 0.000 0.232 34 G C -0.636 174.377 174.900 0.188 0.000 1.458 34 G CA -0.666 44.551 45.100 0.195 0.000 1.062 34 G HN 0.336 nan 8.290 nan 0.000 0.566 35 E N 0.069 120.357 120.200 0.147 0.000 2.081 35 E HA 0.140 4.526 4.350 0.061 0.000 0.276 35 E C 0.861 177.520 176.600 0.098 0.000 0.950 35 E CA -0.347 56.103 56.400 0.083 0.000 0.776 35 E CB 1.822 31.525 29.700 0.006 0.000 1.094 35 E HN 0.566 nan 8.360 nan 0.000 0.402 36 Q N 2.822 122.682 119.800 0.101 0.000 2.226 36 Q HA -0.169 4.207 4.340 0.061 0.000 0.204 36 Q C 0.671 176.706 176.000 0.058 0.000 0.975 36 Q CA 1.646 57.519 55.803 0.117 0.000 0.866 36 Q CB 0.296 29.075 28.738 0.068 0.000 0.915 36 Q HN 0.378 nan 8.270 nan 0.000 0.440 37 D N 0.154 120.548 120.400 -0.010 0.000 2.348 37 D HA -0.100 4.576 4.640 0.061 0.000 0.216 37 D C 0.671 176.887 176.300 -0.140 0.000 0.970 37 D CA 0.621 54.591 54.000 -0.051 0.000 0.889 37 D CB 0.030 40.802 40.800 -0.047 0.000 0.912 37 D HN 0.378 nan 8.370 nan 0.000 0.524 38 D N -0.313 119.915 120.400 -0.286 0.000 2.264 38 D HA -0.090 4.586 4.640 0.061 0.000 0.208 38 D C -0.026 175.796 176.300 -0.797 0.000 0.966 38 D CA 0.774 54.400 54.000 -0.624 0.000 0.864 38 D CB 0.156 40.361 40.800 -0.992 0.000 0.933 38 D HN 0.318 nan 8.370 nan 0.000 0.499 39 Y N 0.309 120.619 120.300 0.016 0.000 2.376 39 Y HA 0.452 5.039 4.550 0.061 0.000 0.340 39 Y C 0.197 176.100 175.900 0.007 0.000 0.965 39 Y CA -0.926 57.186 58.100 0.019 0.000 1.078 39 Y CB 1.545 40.025 38.460 0.033 0.000 1.193 39 Y HN -0.344 nan 8.280 nan 0.000 0.452 40 E N 1.664 121.945 120.200 0.135 0.000 2.199 40 E HA 0.519 4.906 4.350 0.061 0.000 0.269 40 E C -1.157 175.479 176.600 0.060 0.000 0.899 40 E CA -1.009 55.429 56.400 0.062 0.000 0.772 40 E CB 2.576 32.292 29.700 0.027 0.000 1.155 40 E HN 0.351 nan 8.360 nan 0.000 0.408 41 V N 3.558 123.472 119.914 -0.001 0.000 2.637 41 V HA -0.012 4.145 4.120 0.061 0.000 0.296 41 V C 0.763 176.872 176.094 0.025 0.000 1.046 41 V CA 0.341 62.628 62.300 -0.022 0.000 1.066 41 V CB 1.355 33.035 31.823 -0.239 0.000 0.968 41 V HN 0.633 nan 8.190 nan 0.000 0.483 42 V N 4.876 124.842 119.914 0.086 0.000 3.013 42 V HA 0.281 4.437 4.120 0.061 0.000 0.238 42 V C 0.393 176.555 176.094 0.113 0.000 1.161 42 V CA 0.567 62.914 62.300 0.078 0.000 1.170 42 V CB 0.198 32.060 31.823 0.065 0.000 0.917 42 V HN 1.008 nan 8.190 nan 0.000 0.478 43 R N -0.039 120.576 120.500 0.191 0.000 2.664 43 R HA 0.459 4.836 4.340 0.061 0.000 0.260 43 R C -1.006 175.495 176.300 0.335 0.000 1.062 43 R CA -0.774 55.459 56.100 0.222 0.000 0.902 43 R CB 1.633 32.017 30.300 0.140 0.000 1.258 43 R HN 0.016 nan 8.270 nan 0.000 0.465 44 K N 1.043 121.637 120.400 0.322 0.000 2.237 44 K HA 0.273 4.630 4.320 0.061 0.000 0.270 44 K C 0.429 177.016 176.600 -0.022 0.000 1.015 44 K CA -0.036 56.290 56.287 0.065 0.000 0.949 44 K CB 1.247 33.732 32.500 -0.024 0.000 0.976 44 K HN 0.597 nan 8.250 nan 0.000 0.472 45 V N -0.859 118.976 119.914 -0.131 0.000 3.392 45 V HA 0.476 4.633 4.120 0.061 0.000 0.285 45 V C 0.232 176.277 176.094 -0.082 0.000 1.582 45 V CA 0.370 62.640 62.300 -0.050 0.000 1.034 45 V CB 0.256 32.092 31.823 0.020 0.000 0.846 45 V HN 0.802 nan 8.190 nan 0.000 0.431 46 G N 0.814 109.517 108.800 -0.162 0.000 2.495 46 G HA2 0.760 4.756 3.960 0.061 0.000 0.294 46 G HA3 0.760 4.756 3.960 0.061 0.000 0.294 46 G C -1.609 173.201 174.900 -0.150 0.000 1.397 46 G CA -0.340 44.691 45.100 -0.114 0.000 0.790 46 G HN 0.918 nan 8.290 nan 0.000 0.486 47 R N -1.623 118.830 120.500 -0.078 0.000 2.687 47 R HA 0.790 5.166 4.340 0.061 0.000 0.265 47 R C -0.359 175.924 176.300 -0.029 0.000 1.048 47 R CA -0.153 55.908 56.100 -0.064 0.000 0.884 47 R CB 0.887 31.148 30.300 -0.064 0.000 1.258 47 R HN 1.832 nan 8.270 nan 0.000 0.469 48 G N 0.277 109.061 108.800 -0.026 0.000 2.682 48 G HA2 0.365 4.361 3.960 0.061 0.000 0.290 48 G HA3 0.365 4.361 3.960 0.061 0.000 0.290 48 G C -0.641 174.198 174.900 -0.102 0.000 1.425 48 G CA -0.688 44.384 45.100 -0.046 0.000 0.807 48 G HN 0.725 nan 8.290 nan 0.000 0.482 49 K N -1.419 118.833 120.400 -0.246 0.000 2.442 49 K HA -0.017 4.340 4.320 0.061 0.000 0.198 49 K C 0.365 176.692 176.600 -0.455 0.000 1.044 49 K CA 1.441 57.486 56.287 -0.404 0.000 0.948 49 K CB -0.142 31.998 32.500 -0.600 0.000 0.762 49 K HN 0.439 nan 8.250 nan 0.000 0.472 50 Y N 0.796 121.107 120.300 0.018 0.000 2.500 50 Y HA 0.213 4.799 4.550 0.060 0.000 0.246 50 Y C 0.387 176.317 175.900 0.050 0.000 1.146 50 Y CA -0.280 57.840 58.100 0.033 0.000 1.230 50 Y CB 0.939 39.416 38.460 0.028 0.000 1.214 50 Y HN 0.255 nan 8.280 nan 0.000 0.526 51 S N -1.205 114.584 115.700 0.147 0.000 2.627 51 S HA 0.503 5.009 4.470 0.061 0.000 0.268 51 S C -1.422 173.223 174.600 0.075 0.000 1.130 51 S CA -1.148 57.133 58.200 0.135 0.000 0.819 51 S CB 2.201 65.499 63.200 0.162 0.000 1.100 51 S HN 0.090 nan 8.310 nan 0.000 0.465 52 E N 0.330 120.584 120.200 0.090 0.000 2.248 52 E HA 0.651 5.038 4.350 0.061 0.000 0.267 52 E C -1.419 175.108 176.600 -0.123 0.000 0.877 52 E CA -0.990 55.387 56.400 -0.039 0.000 0.759 52 E CB 2.310 32.053 29.700 0.072 0.000 1.182 52 E HN 0.506 nan 8.360 nan 0.000 0.418 53 V N 3.606 123.284 119.914 -0.394 0.000 2.495 53 V HA 0.529 4.685 4.120 0.061 0.000 0.298 53 V C -0.884 174.867 176.094 -0.572 0.000 1.031 53 V CA -0.709 61.430 62.300 -0.268 0.000 0.871 53 V CB 0.693 32.466 31.823 -0.084 0.000 0.988 53 V HN 0.510 nan 8.190 nan 0.000 0.432 54 F N 0.940 120.957 119.950 0.112 0.000 2.588 54 F HA 0.507 5.070 4.527 0.061 0.000 0.314 54 F C 0.212 176.095 175.800 0.139 0.000 1.069 54 F CA -0.861 57.206 58.000 0.111 0.000 0.931 54 F CB 1.667 40.725 39.000 0.097 0.000 1.260 54 F HN 0.469 nan 8.300 nan 0.000 0.465 55 E N 0.991 121.384 120.200 0.322 0.000 2.289 55 E HA 0.563 4.949 4.350 0.061 0.000 0.278 55 E C -0.306 176.430 176.600 0.227 0.000 1.032 55 E CA -0.189 56.379 56.400 0.280 0.000 0.854 55 E CB 1.058 30.900 29.700 0.236 0.000 1.046 55 E HN 0.862 nan 8.360 nan 0.000 0.409 56 G N 3.506 112.422 108.800 0.193 0.000 3.140 56 G HA2 0.621 4.617 3.960 0.061 0.000 0.271 56 G HA3 0.621 4.617 3.960 0.061 0.000 0.271 56 G C -1.343 173.621 174.900 0.107 0.000 1.370 56 G CA -0.734 44.458 45.100 0.152 0.000 1.014 56 G HN 0.600 nan 8.290 nan 0.000 0.541 57 I N 0.184 120.827 120.570 0.122 0.000 2.607 57 I HA 0.360 4.567 4.170 0.061 0.000 0.290 57 I C -1.259 174.948 176.117 0.149 0.000 1.129 57 I CA -1.020 60.338 61.300 0.096 0.000 1.042 57 I CB 2.211 40.235 38.000 0.040 0.000 1.242 57 I HN 0.429 nan 8.210 nan 0.000 0.421 58 N N 6.281 125.075 118.700 0.158 0.000 2.401 58 N HA 0.104 4.880 4.740 0.061 0.000 0.255 58 N C 0.683 176.192 175.510 -0.002 0.000 1.110 58 N CA 0.066 53.191 53.050 0.125 0.000 0.949 58 N CB 1.678 40.272 38.487 0.177 0.000 1.110 58 N HN 0.558 nan 8.380 nan 0.000 0.490 59 V N 4.382 124.247 119.914 -0.081 0.000 2.490 59 V HA -0.242 3.914 4.120 0.061 0.000 0.250 59 V C 1.606 177.663 176.094 -0.061 0.000 1.061 59 V CA 1.665 63.924 62.300 -0.069 0.000 1.064 59 V CB -0.632 31.136 31.823 -0.091 0.000 0.670 59 V HN 0.667 nan 8.190 nan 0.000 0.461 60 N N 1.806 120.457 118.700 -0.082 0.000 2.106 60 N HA -0.147 4.629 4.740 0.061 0.000 0.188 60 N C 1.332 176.829 175.510 -0.023 0.000 1.029 60 N CA 1.674 54.692 53.050 -0.054 0.000 0.848 60 N CB -0.257 38.193 38.487 -0.061 0.000 1.007 60 N HN 0.752 nan 8.380 nan 0.000 0.423 61 N N -0.917 117.779 118.700 -0.007 0.000 2.187 61 N HA 0.110 4.886 4.740 0.061 0.000 0.212 61 N C -0.696 174.821 175.510 0.012 0.000 1.152 61 N CA -0.190 52.865 53.050 0.008 0.000 0.872 61 N CB -0.188 38.312 38.487 0.023 0.000 1.025 61 N HN 0.018 nan 8.380 nan 0.000 0.514 62 N N -0.251 118.454 118.700 0.009 0.000 2.714 62 N HA -0.212 4.565 4.740 0.061 0.000 0.250 62 N C -0.978 174.540 175.510 0.014 0.000 1.117 62 N CA 0.880 53.935 53.050 0.008 0.000 0.719 62 N CB -0.863 37.625 38.487 0.001 0.000 1.081 62 N HN 0.560 nan 8.380 nan 0.000 0.557 63 E N 1.366 121.587 120.200 0.035 0.000 2.283 63 E HA 0.264 4.650 4.350 0.061 0.000 0.278 63 E C -0.024 176.602 176.600 0.043 0.000 1.027 63 E CA -0.273 56.153 56.400 0.042 0.000 0.843 63 E CB 0.789 30.532 29.700 0.070 0.000 1.062 63 E HN 0.040 nan 8.360 nan 0.000 0.401 64 K N 1.970 122.363 120.400 -0.012 0.000 2.276 64 K HA 0.314 4.671 4.320 0.061 0.000 0.259 64 K C -0.310 176.339 176.600 0.083 0.000 1.001 64 K CA -0.215 56.026 56.287 -0.077 0.000 0.927 64 K CB 0.295 32.544 32.500 -0.420 0.000 0.969 64 K HN 0.744 nan 8.250 nan 0.000 0.490 65 C N -0.695 118.693 119.300 0.148 0.000 3.314 65 C HA 0.610 5.106 4.460 0.061 0.000 0.344 65 C C -1.439 173.735 174.990 0.306 0.000 1.461 65 C CA -1.210 57.953 59.018 0.242 0.000 1.249 65 C CB 0.513 28.348 27.740 0.158 0.000 1.632 65 C HN 0.556 nan 8.230 nan 0.000 0.452 66 I N 1.827 122.566 120.570 0.282 0.000 2.406 66 I HA 0.502 4.709 4.170 0.061 0.000 0.290 66 I C -0.438 175.841 176.117 0.270 0.000 0.999 66 I CA -0.844 60.638 61.300 0.304 0.000 1.124 66 I CB 1.481 39.661 38.000 0.300 0.000 1.289 66 I HN 0.647 nan 8.210 nan 0.000 0.441 67 I N 5.937 126.675 120.570 0.279 0.000 2.382 67 I HA 0.294 4.501 4.170 0.061 0.000 0.285 67 I C 0.214 176.539 176.117 0.347 0.000 1.007 67 I CA -0.658 60.792 61.300 0.250 0.000 1.142 67 I CB 1.369 39.505 38.000 0.226 0.000 1.289 67 I HN 0.432 nan 8.210 nan 0.000 0.453 68 K N 8.234 128.824 120.400 0.316 0.000 2.299 68 K HA 0.499 4.855 4.320 0.061 0.000 0.268 68 K C -0.747 176.013 176.600 0.267 0.000 1.075 68 K CA -0.477 56.001 56.287 0.319 0.000 0.936 68 K CB 0.633 33.395 32.500 0.436 0.000 1.228 68 K HN 0.587 nan 8.250 nan 0.000 0.454 69 I N 6.415 127.165 120.570 0.300 0.000 2.337 69 I HA 0.127 4.334 4.170 0.061 0.000 0.291 69 I C 0.126 176.369 176.117 0.211 0.000 1.046 69 I CA -0.630 60.819 61.300 0.248 0.000 1.324 69 I CB 0.706 38.880 38.000 0.290 0.000 1.409 69 I HN 0.405 nan 8.210 nan 0.000 0.494 70 L N 7.036 128.367 121.223 0.180 0.000 2.397 70 L HA 0.302 4.678 4.340 0.061 0.000 0.271 70 L C 0.475 177.435 176.870 0.150 0.000 1.148 70 L CA -0.517 54.424 54.840 0.168 0.000 0.825 70 L CB 0.282 42.437 42.059 0.160 0.000 1.117 70 L HN 0.551 nan 8.230 nan 0.000 0.456 71 K N 2.720 123.213 120.400 0.155 0.000 2.154 71 K HA 0.296 4.652 4.320 0.061 0.000 0.264 71 K C -2.227 174.450 176.600 0.128 0.000 1.008 71 K CA -1.661 54.706 56.287 0.134 0.000 0.937 71 K CB 0.275 32.853 32.500 0.131 0.000 1.002 71 K HN 0.302 nan 8.250 nan 0.000 0.469 72 P HA -0.088 nan 4.420 nan 0.000 0.258 72 P C -1.016 176.347 177.300 0.105 0.000 1.172 72 P CA 0.232 63.386 63.100 0.090 0.000 0.762 72 P CB 0.459 32.201 31.700 0.069 0.000 0.764 73 V N 3.618 123.590 119.914 0.096 0.000 3.216 73 V HA 0.355 4.511 4.120 0.061 0.000 0.302 73 V C -0.968 175.171 176.094 0.076 0.000 1.286 73 V CA -1.181 61.173 62.300 0.091 0.000 1.048 73 V CB 2.448 34.324 31.823 0.088 0.000 1.081 73 V HN 0.224 nan 8.190 nan 0.000 0.442 74 K N 2.428 122.869 120.400 0.067 0.000 2.489 74 K HA 0.108 4.464 4.320 0.061 0.000 0.278 74 K C 1.182 177.830 176.600 0.080 0.000 1.000 74 K CA 0.689 57.017 56.287 0.068 0.000 1.012 74 K CB 0.324 32.863 32.500 0.064 0.000 0.903 74 K HN 0.638 nan 8.250 nan 0.000 0.485 75 K N 3.458 123.910 120.400 0.086 0.000 2.113 75 K HA -0.284 4.072 4.320 0.061 0.000 0.208 75 K C 1.560 178.230 176.600 0.116 0.000 1.047 75 K CA 1.794 58.143 56.287 0.104 0.000 0.928 75 K CB 0.078 32.637 32.500 0.098 0.000 0.716 75 K HN 0.533 nan 8.250 nan 0.000 0.446 76 K N 1.163 121.636 120.400 0.121 0.000 2.026 76 K HA -0.194 4.163 4.320 0.061 0.000 0.208 76 K C 2.230 178.945 176.600 0.192 0.000 1.048 76 K CA 1.678 58.075 56.287 0.183 0.000 0.929 76 K CB -0.082 32.525 32.500 0.178 0.000 0.713 76 K HN 0.078 nan 8.250 nan 0.000 0.439 77 K N 0.693 121.158 120.400 0.109 0.000 2.097 77 K HA -0.119 4.237 4.320 0.061 0.000 0.206 77 K C 2.001 178.610 176.600 0.014 0.000 1.049 77 K CA 1.462 57.770 56.287 0.034 0.000 0.933 77 K CB -0.066 32.428 32.500 -0.010 0.000 0.717 77 K HN 0.185 nan 8.250 nan 0.000 0.442 78 I N 0.860 121.464 120.570 0.056 0.000 2.315 78 I HA -0.243 3.963 4.170 0.061 0.000 0.248 78 I C 2.088 178.234 176.117 0.047 0.000 1.117 78 I CA 1.164 62.501 61.300 0.062 0.000 1.404 78 I CB -0.136 37.929 38.000 0.108 0.000 1.071 78 I HN 0.109 nan 8.210 nan 0.000 0.419 79 K N 0.484 120.932 120.400 0.080 0.000 2.097 79 K HA -0.158 4.198 4.320 0.061 0.000 0.205 79 K C 2.262 178.904 176.600 0.071 0.000 1.050 79 K CA 0.938 57.280 56.287 0.092 0.000 0.938 79 K CB -0.171 32.434 32.500 0.176 0.000 0.718 79 K HN 0.216 nan 8.250 nan 0.000 0.442 80 R N 1.654 122.130 120.500 -0.040 0.000 2.080 80 R HA -0.196 4.180 4.340 0.061 0.000 0.236 80 R C 2.237 178.424 176.300 -0.189 0.000 1.137 80 R CA 1.884 57.723 56.100 -0.436 0.000 0.943 80 R CB -0.085 29.814 30.300 -0.670 0.000 0.846 80 R HN 0.213 nan 8.270 nan 0.000 0.431 81 E N 0.220 120.363 120.200 -0.094 0.000 2.085 81 E HA -0.203 4.183 4.350 0.061 0.000 0.194 81 E C 2.019 178.619 176.600 -0.000 0.000 0.994 81 E CA 1.492 57.882 56.400 -0.017 0.000 0.801 81 E CB -0.077 29.646 29.700 0.038 0.000 0.743 81 E HN 0.430 nan 8.360 nan 0.000 0.453 82 I N 0.556 121.117 120.570 -0.014 0.000 2.179 82 I HA -0.251 3.956 4.170 0.061 0.000 0.242 82 I C 2.571 178.663 176.117 -0.043 0.000 1.088 82 I CA 1.050 62.327 61.300 -0.039 0.000 1.357 82 I CB -0.242 37.711 38.000 -0.079 0.000 1.051 82 I HN 0.045 nan 8.210 nan 0.000 0.409 83 K N 1.672 122.067 120.400 -0.008 0.000 2.032 83 K HA -0.128 4.228 4.320 0.061 0.000 0.209 83 K C 1.859 178.454 176.600 -0.007 0.000 1.048 83 K CA 1.698 58.003 56.287 0.030 0.000 0.927 83 K CB -0.438 32.160 32.500 0.163 0.000 0.712 83 K HN 0.250 nan 8.250 nan 0.000 0.441 84 I N 0.264 120.796 120.570 -0.062 0.000 2.286 84 I HA -0.272 3.934 4.170 0.061 0.000 0.248 84 I C 2.066 178.041 176.117 -0.237 0.000 1.115 84 I CA 1.000 62.172 61.300 -0.214 0.000 1.392 84 I CB -0.182 37.660 38.000 -0.264 0.000 1.065 84 I HN 0.129 nan 8.210 nan 0.000 0.418 85 L N -0.030 121.089 121.223 -0.173 0.000 2.093 85 L HA -0.228 4.148 4.340 0.061 0.000 0.208 85 L C 2.614 179.407 176.870 -0.129 0.000 1.085 85 L CA 1.404 56.134 54.840 -0.182 0.000 0.755 85 L CB -0.446 41.593 42.059 -0.034 0.000 0.904 85 L HN 0.310 nan 8.230 nan 0.000 0.435 86 Q N -0.557 119.190 119.800 -0.088 0.000 2.172 86 Q HA -0.135 4.242 4.340 0.061 0.000 0.200 86 Q C 1.862 177.844 176.000 -0.030 0.000 0.964 86 Q CA 1.066 56.835 55.803 -0.056 0.000 0.855 86 Q CB -0.070 28.638 28.738 -0.050 0.000 0.918 86 Q HN 0.491 nan 8.270 nan 0.000 0.444 87 N N 0.551 119.224 118.700 -0.045 0.000 2.270 87 N HA -0.058 4.718 4.740 0.061 0.000 0.181 87 N C 1.583 177.131 175.510 0.064 0.000 1.016 87 N CA 0.961 54.028 53.050 0.028 0.000 0.870 87 N CB 0.067 38.513 38.487 -0.069 0.000 0.979 87 N HN 0.232 nan 8.380 nan 0.000 0.431 88 L N -0.150 121.043 121.223 -0.049 0.000 2.477 88 L HA 0.184 4.560 4.340 0.061 0.000 0.220 88 L C 0.770 177.627 176.870 -0.021 0.000 1.106 88 L CA -0.341 54.508 54.840 0.014 0.000 0.851 88 L CB 0.044 41.941 42.059 -0.271 0.000 0.994 88 L HN 0.040 nan 8.230 nan 0.000 0.462 89 C N 1.917 121.179 119.300 -0.064 0.000 2.334 89 C HA 0.223 4.719 4.460 0.061 0.000 0.395 89 C C 1.838 176.791 174.990 -0.061 0.000 1.507 89 C CA 1.062 60.042 59.018 -0.062 0.000 1.494 89 C CB -1.182 26.536 27.740 -0.036 0.000 2.509 89 C HN 0.885 nan 8.230 nan 0.000 0.599 90 G N 4.223 112.959 108.800 -0.108 0.000 2.232 90 G HA2 -0.089 3.907 3.960 0.061 0.000 0.226 90 G HA3 -0.089 3.907 3.960 0.061 0.000 0.226 90 G C 0.516 175.242 174.900 -0.290 0.000 0.996 90 G CA 0.199 45.219 45.100 -0.134 0.000 0.626 90 G HN 1.487 nan 8.290 nan 0.000 0.509 91 G N 1.047 109.542 108.800 -0.507 0.000 2.636 91 G HA2 0.536 4.532 3.960 0.061 0.000 0.246 91 G HA3 0.536 4.532 3.960 0.061 0.000 0.246 91 G C -1.601 172.913 174.900 -0.643 0.000 1.216 91 G CA -0.195 44.209 45.100 -1.160 0.000 0.854 91 G HN 0.302 nan 8.290 nan 0.000 0.572 92 P HA 0.034 nan 4.420 nan 0.000 0.266 92 P C -0.279 176.904 177.300 -0.195 0.000 1.215 92 P CA -0.001 62.927 63.100 -0.287 0.000 0.763 92 P CB 0.488 32.049 31.700 -0.231 0.000 0.806 93 N N 0.685 119.307 118.700 -0.130 0.000 2.741 93 N HA -0.128 4.649 4.740 0.061 0.000 0.251 93 N C -0.227 175.268 175.510 -0.026 0.000 1.112 93 N CA 0.934 53.942 53.050 -0.070 0.000 0.750 93 N CB -1.298 37.144 38.487 -0.075 0.000 1.119 93 N HN 0.456 nan 8.380 nan 0.000 0.561 94 I N 0.697 121.233 120.570 -0.056 0.000 2.331 94 I HA 0.226 4.432 4.170 0.061 0.000 0.292 94 I C 1.308 177.423 176.117 -0.004 0.000 0.998 94 I CA -0.849 60.451 61.300 -0.000 0.000 1.267 94 I CB 1.259 39.177 38.000 -0.137 0.000 1.386 94 I HN -0.171 nan 8.210 nan 0.000 0.476 95 V N 7.515 127.471 119.914 0.071 0.000 2.843 95 V HA -0.103 4.054 4.120 0.061 0.000 0.305 95 V C 0.614 176.747 176.094 0.064 0.000 1.120 95 V CA 0.446 62.767 62.300 0.034 0.000 1.254 95 V CB 0.487 32.280 31.823 -0.051 0.000 0.901 95 V HN 0.791 nan 8.190 nan 0.000 0.503 96 K N 5.470 125.948 120.400 0.131 0.000 2.263 96 K HA 0.419 4.775 4.320 0.061 0.000 0.272 96 K C -0.811 175.948 176.600 0.266 0.000 1.033 96 K CA -0.824 55.546 56.287 0.139 0.000 0.884 96 K CB 1.171 33.714 32.500 0.071 0.000 1.107 96 K HN 0.639 nan 8.250 nan 0.000 0.460 97 L N 5.841 127.167 121.223 0.172 0.000 2.369 97 L HA 0.111 4.488 4.340 0.061 0.000 0.279 97 L C 0.020 176.826 176.870 -0.107 0.000 1.108 97 L CA 0.210 55.013 54.840 -0.062 0.000 0.852 97 L CB 0.672 42.662 42.059 -0.115 0.000 1.169 97 L HN 0.766 nan 8.230 nan 0.000 0.452 98 L N 3.472 124.594 121.223 -0.168 0.000 2.357 98 L HA 0.405 4.782 4.340 0.061 0.000 0.211 98 L C 0.298 177.100 176.870 -0.113 0.000 1.075 98 L CA 0.729 55.510 54.840 -0.099 0.000 0.830 98 L CB -0.399 41.627 42.059 -0.056 0.000 0.996 98 L HN 0.709 nan 8.230 nan 0.000 0.467 99 D N -2.056 118.215 120.400 -0.215 0.000 2.671 99 D HA 0.452 5.128 4.640 0.061 0.000 0.273 99 D C -1.404 174.778 176.300 -0.197 0.000 1.264 99 D CA -0.337 53.576 54.000 -0.145 0.000 0.788 99 D CB 1.847 42.618 40.800 -0.049 0.000 1.324 99 D HN -0.191 nan 8.370 nan 0.000 0.424 100 I N 1.432 121.952 120.570 -0.083 0.000 2.512 100 I HA 0.468 4.674 4.170 0.061 0.000 0.287 100 I C -0.061 176.172 176.117 0.193 0.000 1.069 100 I CA -0.948 60.330 61.300 -0.037 0.000 1.056 100 I CB 1.827 39.718 38.000 -0.181 0.000 1.229 100 I HN 0.220 nan 8.210 nan 0.000 0.429 101 V N 3.416 123.507 119.914 0.296 0.000 3.158 101 V HA 0.822 4.978 4.120 0.061 0.000 0.311 101 V C -0.904 175.387 176.094 0.328 0.000 1.181 101 V CA -0.818 61.712 62.300 0.384 0.000 1.054 101 V CB 2.306 34.288 31.823 0.264 0.000 1.085 101 V HN 0.942 nan 8.190 nan 0.000 0.446 102 R N 0.052 120.597 120.500 0.077 0.000 2.668 102 R HA 0.530 4.907 4.340 0.061 0.000 0.272 102 R C -1.570 174.655 176.300 -0.126 0.000 1.019 102 R CA -0.520 55.481 56.100 -0.165 0.000 0.894 102 R CB 1.802 31.646 30.300 -0.759 0.000 1.228 102 R HN 0.819 nan 8.270 nan 0.000 0.460 103 D N 1.816 122.161 120.400 -0.091 0.000 2.401 103 D HA -0.049 4.627 4.640 0.061 0.000 0.254 103 D C 0.958 177.209 176.300 -0.083 0.000 1.192 103 D CA 0.206 54.176 54.000 -0.049 0.000 0.885 103 D CB 1.415 42.206 40.800 -0.014 0.000 1.147 103 D HN 0.598 nan 8.370 nan 0.000 0.478 104 Q N 2.879 122.648 119.800 -0.052 0.000 2.061 104 Q HA -0.306 4.070 4.340 0.061 0.000 0.204 104 Q C 1.221 177.205 176.000 -0.028 0.000 0.984 104 Q CA 1.583 57.352 55.803 -0.057 0.000 0.846 104 Q CB -0.102 28.623 28.738 -0.021 0.000 0.902 104 Q HN 0.803 nan 8.270 nan 0.000 0.421 105 H N -0.466 118.565 119.070 -0.064 0.000 2.326 105 H HA -0.040 4.552 4.556 0.060 0.000 0.301 105 H C 2.008 177.305 175.328 -0.051 0.000 1.081 105 H CA 2.197 58.215 56.048 -0.050 0.000 1.334 105 H CB 0.039 29.780 29.762 -0.035 0.000 1.385 105 H HN 0.293 nan 8.280 nan 0.000 0.504 106 S N -1.253 114.402 115.700 -0.075 0.000 2.523 106 S HA 0.167 4.673 4.470 0.061 0.000 0.217 106 S C 0.441 174.974 174.600 -0.113 0.000 0.996 106 S CA -0.109 58.020 58.200 -0.119 0.000 0.921 106 S CB 0.431 63.630 63.200 -0.003 0.000 0.829 106 S HN 0.288 nan 8.310 nan 0.000 0.495 107 K N 1.485 121.806 120.400 -0.132 0.000 3.129 107 K HA -0.099 4.257 4.320 0.061 0.000 0.273 107 K C -0.571 175.942 176.600 -0.144 0.000 1.123 107 K CA 0.830 56.999 56.287 -0.197 0.000 0.800 107 K CB -3.038 29.336 32.500 -0.209 0.000 1.238 107 K HN 0.575 nan 8.250 nan 0.000 0.492 108 T N 2.713 117.222 114.554 -0.074 0.000 2.814 108 T HA 0.299 4.685 4.350 0.061 0.000 0.297 108 T C -2.240 172.462 174.700 0.002 0.000 0.956 108 T CA -0.966 61.129 62.100 -0.009 0.000 1.123 108 T CB 1.082 69.966 68.868 0.025 0.000 0.902 108 T HN -0.016 nan 8.240 nan 0.000 0.528 109 P HA 0.421 nan 4.420 nan 0.000 0.284 109 P C -0.926 176.474 177.300 0.167 0.000 1.253 109 P CA -0.570 62.630 63.100 0.168 0.000 0.800 109 P CB 0.851 32.721 31.700 0.283 0.000 0.961 110 S N 1.815 117.622 115.700 0.180 0.000 2.594 110 S HA 0.501 5.008 4.470 0.061 0.000 0.296 110 S C -0.682 173.953 174.600 0.058 0.000 1.124 110 S CA -0.592 57.684 58.200 0.127 0.000 1.011 110 S CB 0.466 63.728 63.200 0.104 0.000 1.016 110 S HN 0.237 nan 8.310 nan 0.000 0.485 111 L N 4.116 125.337 121.223 -0.004 0.000 2.282 111 L HA 0.550 4.926 4.340 0.061 0.000 0.288 111 L C -0.695 175.903 176.870 -0.453 0.000 1.033 111 L CA -0.784 53.901 54.840 -0.259 0.000 0.807 111 L CB 0.834 42.739 42.059 -0.257 0.000 1.209 111 L HN 0.429 nan 8.230 nan 0.000 0.423 112 I N 3.385 123.602 120.570 -0.588 0.000 2.336 112 I HA 0.402 4.608 4.170 0.061 0.000 0.292 112 I C -0.165 175.579 176.117 -0.623 0.000 0.991 112 I CA -0.123 60.853 61.300 -0.540 0.000 1.227 112 I CB 0.854 38.414 38.000 -0.732 0.000 1.366 112 I HN 0.343 nan 8.210 nan 0.000 0.466 113 F N 2.824 122.743 119.950 -0.052 0.000 2.613 113 F HA 0.439 5.002 4.527 0.061 0.000 0.342 113 F C 0.860 176.675 175.800 0.025 0.000 1.066 113 F CA -1.026 56.971 58.000 -0.006 0.000 1.002 113 F CB 0.863 39.877 39.000 0.024 0.000 1.319 113 F HN 0.389 nan 8.300 nan 0.000 0.495 114 E N 0.054 120.411 120.200 0.261 0.000 2.390 114 E HA 0.057 4.443 4.350 0.061 0.000 0.261 114 E C -1.237 175.494 176.600 0.218 0.000 1.076 114 E CA -0.444 56.071 56.400 0.191 0.000 0.905 114 E CB 0.542 30.325 29.700 0.137 0.000 0.984 114 E HN 0.481 nan 8.360 nan 0.000 0.427 115 Y N 3.263 123.624 120.300 0.103 0.000 2.610 115 Y HA 0.217 4.804 4.550 0.062 0.000 0.332 115 Y C -0.939 175.006 175.900 0.075 0.000 1.201 115 Y CA -0.033 58.122 58.100 0.092 0.000 1.465 115 Y CB 0.475 38.985 38.460 0.082 0.000 1.283 115 Y HN 0.171 nan 8.280 nan 0.000 0.563 116 V N 7.293 126.778 119.914 -0.715 0.000 2.483 116 V HA 0.237 4.393 4.120 0.061 0.000 0.297 116 V C -0.330 175.274 176.094 -0.816 0.000 1.027 116 V CA -1.370 60.586 62.300 -0.575 0.000 0.855 116 V CB 1.568 33.236 31.823 -0.258 0.000 0.995 116 V HN 0.783 nan 8.190 nan 0.000 0.424 117 N N 3.665 122.029 118.700 -0.559 0.000 2.518 117 N HA 0.397 5.174 4.740 0.061 0.000 0.283 117 N C -0.689 174.740 175.510 -0.136 0.000 1.119 117 N CA 0.036 52.912 53.050 -0.291 0.000 0.983 117 N CB 1.667 40.112 38.487 -0.069 0.000 1.139 117 N HN 0.911 nan 8.380 nan 0.000 0.465 118 N N -0.437 118.223 118.700 -0.067 0.000 2.484 118 N HA 0.390 5.167 4.740 0.061 0.000 0.269 118 N C -2.081 173.423 175.510 -0.010 0.000 1.237 118 N CA -0.465 52.561 53.050 -0.041 0.000 0.838 118 N CB 1.438 39.889 38.487 -0.059 0.000 1.593 118 N HN 0.172 nan 8.380 nan 0.000 0.485 119 T N 1.099 115.647 114.554 -0.010 0.000 2.890 119 T HA 0.217 4.603 4.350 0.061 0.000 0.295 119 T C -1.184 173.494 174.700 -0.037 0.000 0.993 119 T CA -0.434 61.660 62.100 -0.010 0.000 0.979 119 T CB 0.695 69.571 68.868 0.014 0.000 0.967 119 T HN 0.631 nan 8.240 nan 0.000 0.441 120 D N 1.806 122.167 120.400 -0.064 0.000 2.648 120 D HA -0.059 4.617 4.640 0.061 0.000 0.229 120 D C 1.308 177.484 176.300 -0.207 0.000 1.119 120 D CA 0.058 53.988 54.000 -0.117 0.000 0.850 120 D CB 0.336 41.024 40.800 -0.187 0.000 1.169 120 D HN 0.508 nan 8.370 nan 0.000 0.489 121 F N 2.894 122.582 119.950 -0.437 0.000 2.202 121 F HA -0.093 4.471 4.527 0.062 0.000 0.301 121 F C 1.670 177.102 175.800 -0.614 0.000 1.082 121 F CA 0.848 58.353 58.000 -0.825 0.000 1.313 121 F CB -0.639 37.494 39.000 -1.446 0.000 1.024 121 F HN 0.225 nan 8.300 nan 0.000 0.495 122 K N 0.548 120.208 120.400 -1.234 0.000 2.360 122 K HA -0.020 4.337 4.320 0.061 0.000 0.201 122 K C 1.986 178.368 176.600 -0.363 0.000 1.046 122 K CA 0.998 56.810 56.287 -0.792 0.000 0.945 122 K CB -0.323 31.723 32.500 -0.757 0.000 0.750 122 K HN 0.416 nan 8.250 nan 0.000 0.464 123 V N -0.470 119.274 119.914 -0.283 0.000 3.307 123 V HA 0.100 4.256 4.120 0.061 0.000 0.244 123 V C 1.355 177.416 176.094 -0.056 0.000 1.196 123 V CA 0.176 62.395 62.300 -0.135 0.000 1.132 123 V CB 0.203 31.960 31.823 -0.110 0.000 0.875 123 V HN 0.215 nan 8.190 nan 0.000 0.468 124 L N -0.175 121.021 121.223 -0.046 0.000 2.049 124 L HA 0.021 4.397 4.340 0.061 0.000 0.203 124 L C 2.344 179.296 176.870 0.136 0.000 1.074 124 L CA 2.303 57.162 54.840 0.032 0.000 0.749 124 L CB -1.057 41.025 42.059 0.038 0.000 0.907 124 L HN 0.363 nan 8.230 nan 0.000 0.439 125 Y N 0.511 120.770 120.300 -0.069 0.000 2.139 125 Y HA -0.177 4.411 4.550 0.063 0.000 0.282 125 Y C -0.139 175.751 175.900 -0.017 0.000 1.179 125 Y CA 1.485 59.564 58.100 -0.035 0.000 1.161 125 Y CB -2.619 35.856 38.460 0.026 0.000 0.970 125 Y HN 0.309 nan 8.280 nan 0.000 0.511 126 P HA -0.117 nan 4.420 nan 0.000 0.221 126 P C 1.457 178.814 177.300 0.094 0.000 1.145 126 P CA 2.357 65.518 63.100 0.101 0.000 0.795 126 P CB -0.214 31.518 31.700 0.054 0.000 0.775 127 T N -4.733 109.870 114.554 0.081 0.000 3.060 127 T HA 0.145 4.532 4.350 0.061 0.000 0.249 127 T C 0.620 175.381 174.700 0.102 0.000 1.079 127 T CA -0.084 62.070 62.100 0.089 0.000 1.013 127 T CB -0.708 68.219 68.868 0.097 0.000 0.975 127 T HN -0.082 nan 8.240 nan 0.000 0.518 128 L N 3.620 124.880 121.223 0.061 0.000 2.416 128 L HA 0.324 4.700 4.340 0.061 0.000 0.272 128 L C 1.192 178.126 176.870 0.107 0.000 1.161 128 L CA -0.603 54.274 54.840 0.061 0.000 0.845 128 L CB 0.580 42.626 42.059 -0.021 0.000 1.119 128 L HN 0.344 nan 8.230 nan 0.000 0.464 129 T N -2.589 112.048 114.554 0.138 0.000 2.847 129 T HA 0.030 4.417 4.350 0.061 0.000 0.279 129 T C 0.937 175.695 174.700 0.096 0.000 0.984 129 T CA -0.696 61.487 62.100 0.140 0.000 0.988 129 T CB 1.461 70.420 68.868 0.151 0.000 1.040 129 T HN 0.698 nan 8.240 nan 0.000 0.528 130 D N -0.432 120.017 120.400 0.082 0.000 2.133 130 D HA -0.250 4.426 4.640 0.061 0.000 0.192 130 D C 1.454 177.791 176.300 0.062 0.000 1.001 130 D CA 1.691 55.714 54.000 0.039 0.000 0.844 130 D CB -0.246 40.579 40.800 0.041 0.000 0.944 130 D HN 0.682 nan 8.370 nan 0.000 0.447 131 Y N 1.593 121.882 120.300 -0.019 0.000 2.242 131 Y HA -0.127 4.459 4.550 0.060 0.000 0.291 131 Y C 1.982 177.887 175.900 0.008 0.000 1.137 131 Y CA 1.734 59.808 58.100 -0.043 0.000 1.181 131 Y CB -0.311 38.114 38.460 -0.059 0.000 0.989 131 Y HN -0.072 nan 8.280 nan 0.000 0.527 132 D N 0.341 120.758 120.400 0.027 0.000 2.123 132 D HA -0.234 4.442 4.640 0.061 0.000 0.196 132 D C 2.330 178.675 176.300 0.075 0.000 0.992 132 D CA 1.918 55.940 54.000 0.037 0.000 0.833 132 D CB -0.345 40.595 40.800 0.232 0.000 0.954 132 D HN 0.438 nan 8.370 nan 0.000 0.455 133 I N 0.835 121.446 120.570 0.069 0.000 2.226 133 I HA -0.252 3.954 4.170 0.061 0.000 0.245 133 I C 2.540 178.753 176.117 0.160 0.000 1.100 133 I CA 1.038 62.407 61.300 0.116 0.000 1.374 133 I CB -0.149 37.904 38.000 0.087 0.000 1.057 133 I HN -0.047 nan 8.210 nan 0.000 0.413 134 R N -0.200 120.292 120.500 -0.014 0.000 2.073 134 R HA -0.216 4.161 4.340 0.061 0.000 0.234 134 R C 2.414 178.688 176.300 -0.042 0.000 1.134 134 R CA 1.767 57.803 56.100 -0.108 0.000 0.952 134 R CB -0.740 29.220 30.300 -0.566 0.000 0.850 134 R HN 0.339 nan 8.270 nan 0.000 0.433 135 Y N 0.679 120.703 120.300 -0.459 0.000 2.114 135 Y HA -0.294 4.295 4.550 0.065 0.000 0.284 135 Y C 1.890 177.627 175.900 -0.272 0.000 1.143 135 Y CA 1.513 59.319 58.100 -0.491 0.000 1.135 135 Y CB -0.402 37.595 38.460 -0.772 0.000 0.980 135 Y HN -0.033 nan 8.280 nan 0.000 0.499 136 Y N -0.402 119.823 120.300 -0.125 0.000 2.242 136 Y HA -0.203 4.383 4.550 0.060 0.000 0.291 136 Y C 2.456 178.255 175.900 -0.168 0.000 1.137 136 Y CA 0.955 58.948 58.100 -0.177 0.000 1.181 136 Y CB -0.527 37.909 38.460 -0.039 0.000 0.989 136 Y HN 0.148 nan 8.280 nan 0.000 0.527 137 I N -1.222 119.406 120.570 0.097 0.000 2.286 137 I HA -0.325 3.882 4.170 0.061 0.000 0.248 137 I C 2.152 178.166 176.117 -0.173 0.000 1.115 137 I CA 1.427 62.762 61.300 0.058 0.000 1.392 137 I CB -1.349 36.809 38.000 0.262 0.000 1.065 137 I HN 0.235 nan 8.210 nan 0.000 0.418 138 Y N 2.343 122.364 120.300 -0.466 0.000 2.181 138 Y HA -0.227 4.341 4.550 0.032 0.000 0.288 138 Y C 2.551 178.152 175.900 -0.498 0.000 1.146 138 Y CA 1.668 59.309 58.100 -0.765 0.000 1.164 138 Y CB -0.038 37.973 38.460 -0.748 0.000 0.982 138 Y HN 0.151 nan 8.280 nan 0.000 0.515 139 E N -0.173 119.799 120.200 -0.380 0.000 2.110 139 E HA -0.199 4.187 4.350 0.061 0.000 0.193 139 E C 2.193 178.631 176.600 -0.270 0.000 0.988 139 E CA 1.159 57.352 56.400 -0.346 0.000 0.804 139 E CB -0.682 28.827 29.700 -0.320 0.000 0.745 139 E HN 0.456 nan 8.360 nan 0.000 0.458 140 L N 0.688 121.779 121.223 -0.220 0.000 2.093 140 L HA -0.074 4.302 4.340 0.061 0.000 0.208 140 L C 2.197 178.931 176.870 -0.227 0.000 1.085 140 L CA 1.276 56.008 54.840 -0.180 0.000 0.755 140 L CB -0.567 41.411 42.059 -0.134 0.000 0.904 140 L HN 0.052 nan 8.230 nan 0.000 0.435 141 L N -0.707 120.330 121.223 -0.310 0.000 2.131 141 L HA -0.228 4.148 4.340 0.061 0.000 0.210 141 L C 2.537 179.205 176.870 -0.337 0.000 1.092 141 L CA 1.257 55.899 54.840 -0.330 0.000 0.759 141 L CB -0.493 41.296 42.059 -0.451 0.000 0.903 141 L HN 0.278 nan 8.230 nan 0.000 0.435 142 K N -0.066 120.095 120.400 -0.398 0.000 2.026 142 K HA -0.151 4.205 4.320 0.061 0.000 0.208 142 K C 2.269 178.776 176.600 -0.156 0.000 1.048 142 K CA 1.401 57.506 56.287 -0.303 0.000 0.929 142 K CB -0.305 32.006 32.500 -0.316 0.000 0.713 142 K HN 0.279 nan 8.250 nan 0.000 0.439 143 A N 1.499 124.237 122.820 -0.137 0.000 1.908 143 A HA -0.145 4.211 4.320 0.061 0.000 0.218 143 A C 2.142 179.715 177.584 -0.017 0.000 1.181 143 A CA 1.344 53.363 52.037 -0.030 0.000 0.627 143 A CB -0.645 18.348 19.000 -0.013 0.000 0.818 143 A HN 0.160 nan 8.150 nan 0.000 0.445 144 L N -0.905 120.224 121.223 -0.156 0.000 2.072 144 L HA -0.146 4.231 4.340 0.061 0.000 0.205 144 L C 2.404 178.976 176.870 -0.496 0.000 1.079 144 L CA 1.645 56.272 54.840 -0.356 0.000 0.752 144 L CB -0.532 41.329 42.059 -0.330 0.000 0.906 144 L HN 0.450 nan 8.230 nan 0.000 0.436 145 D N -0.657 119.598 120.400 -0.241 0.000 2.144 145 D HA -0.268 4.409 4.640 0.061 0.000 0.200 145 D C 2.057 178.276 176.300 -0.136 0.000 0.978 145 D CA 1.178 55.107 54.000 -0.117 0.000 0.833 145 D CB -0.031 40.741 40.800 -0.047 0.000 0.961 145 D HN 0.263 nan 8.370 nan 0.000 0.470 146 Y N 0.946 121.128 120.300 -0.197 0.000 2.089 146 Y HA -0.254 4.329 4.550 0.055 0.000 0.282 146 Y C 2.711 178.499 175.900 -0.187 0.000 1.139 146 Y CA 2.208 60.199 58.100 -0.181 0.000 1.123 146 Y CB -0.862 37.514 38.460 -0.141 0.000 0.980 146 Y HN 0.354 nan 8.280 nan 0.000 0.493 147 C N -0.218 119.008 119.300 -0.123 0.000 2.425 147 C HA -0.175 4.321 4.460 0.061 0.000 0.277 147 C C 2.423 177.348 174.990 -0.109 0.000 1.280 147 C CA 1.541 60.501 59.018 -0.098 0.000 1.744 147 C CB -1.883 25.991 27.740 0.223 0.000 1.989 147 C HN 0.656 nan 8.230 nan 0.000 0.491 148 H N 1.935 120.851 119.070 -0.257 0.000 2.357 148 H HA -0.092 4.497 4.556 0.054 0.000 0.301 148 H C 2.686 177.453 175.328 -0.935 0.000 1.082 148 H CA 1.547 57.253 56.048 -0.571 0.000 1.342 148 H CB -0.040 29.433 29.762 -0.483 0.000 1.389 148 H HN 0.735 nan 8.280 nan 0.000 0.511 149 S N 0.688 115.767 115.700 -1.034 0.000 2.469 149 S HA -0.129 4.378 4.470 0.061 0.000 0.238 149 S C 1.578 175.703 174.600 -0.792 0.000 0.998 149 S CA 0.832 58.094 58.200 -1.564 0.000 0.957 149 S CB 0.073 62.646 63.200 -1.045 0.000 0.764 149 S HN 0.343 nan 8.310 nan 0.000 0.514 150 Q N 0.616 120.089 119.800 -0.546 0.000 2.204 150 Q HA 0.322 4.698 4.340 0.061 0.000 0.209 150 Q C 1.136 177.176 176.000 0.067 0.000 0.861 150 Q CA 0.479 56.129 55.803 -0.255 0.000 0.971 150 Q CB 0.123 28.682 28.738 -0.299 0.000 1.095 150 Q HN 0.761 nan 8.270 nan 0.000 0.486 151 G N 1.403 110.244 108.800 0.069 0.000 2.176 151 G HA2 -0.263 3.733 3.960 0.061 0.000 0.252 151 G HA3 -0.263 3.733 3.960 0.061 0.000 0.252 151 G C 0.015 175.157 174.900 0.404 0.000 1.024 151 G CA 0.131 45.455 45.100 0.373 0.000 0.755 151 G HN 0.349 nan 8.290 nan 0.000 0.507 152 I N -0.161 120.605 120.570 0.326 0.000 2.582 152 I HA 0.533 4.740 4.170 0.061 0.000 0.292 152 I C 0.371 176.749 176.117 0.435 0.000 1.066 152 I CA -1.037 60.388 61.300 0.208 0.000 1.053 152 I CB 1.915 39.893 38.000 -0.036 0.000 1.241 152 I HN 0.009 nan 8.210 nan 0.000 0.421 153 M N 4.520 124.299 119.600 0.299 0.000 2.205 153 M HA 0.303 4.819 4.480 0.061 0.000 0.344 153 M C 1.012 177.456 176.300 0.241 0.000 1.085 153 M CA -0.616 54.867 55.300 0.304 0.000 1.001 153 M CB 1.568 34.221 32.600 0.088 0.000 1.626 153 M HN 0.615 nan 8.290 nan 0.000 0.442 154 H N 4.549 123.712 119.070 0.156 0.000 2.357 154 H HA 0.009 4.602 4.556 0.062 0.000 0.301 154 H C 0.470 175.723 175.328 -0.126 0.000 1.082 154 H CA 1.971 57.954 56.048 -0.108 0.000 1.342 154 H CB 0.485 30.019 29.762 -0.379 0.000 1.389 154 H HN 0.759 nan 8.280 nan 0.000 0.511 155 R N -0.117 120.431 120.500 0.078 0.000 4.000 155 R HA -0.193 4.183 4.340 0.061 0.000 0.362 155 R C -0.566 175.739 176.300 0.008 0.000 1.183 155 R CA 1.084 57.189 56.100 0.008 0.000 1.011 155 R CB -1.739 28.543 30.300 -0.030 0.000 1.501 155 R HN 0.366 nan 8.270 nan 0.000 0.553 156 D N -0.194 120.296 120.400 0.150 0.000 3.279 156 D HA 0.128 4.804 4.640 0.061 0.000 0.336 156 D C -0.682 175.644 176.300 0.044 0.000 1.512 156 D CA -0.167 53.873 54.000 0.067 0.000 0.754 156 D CB 0.730 41.498 40.800 -0.053 0.000 1.278 156 D HN -0.014 nan 8.370 nan 0.000 0.553 157 V N 2.511 122.393 119.914 -0.054 0.000 2.529 157 V HA 0.308 4.464 4.120 0.061 0.000 0.292 157 V C 0.456 176.309 176.094 -0.401 0.000 1.028 157 V CA 0.595 62.715 62.300 -0.300 0.000 1.074 157 V CB 0.568 32.254 31.823 -0.229 0.000 0.958 157 V HN 0.359 nan 8.190 nan 0.000 0.481 158 K N 3.800 123.890 120.400 -0.516 0.000 2.685 158 K HA 0.425 4.781 4.320 0.061 0.000 0.290 158 K C -2.996 173.291 176.600 -0.522 0.000 1.018 158 K CA -1.471 54.307 56.287 -0.848 0.000 0.860 158 K CB 1.283 33.132 32.500 -1.086 0.000 1.498 158 K HN 0.083 nan 8.250 nan 0.000 0.390 159 P HA -0.188 nan 4.420 nan 0.000 0.215 159 P C 0.454 177.391 177.300 -0.605 0.000 1.157 159 P CA 1.691 64.396 63.100 -0.658 0.000 0.874 159 P CB -0.140 30.733 31.700 -1.379 0.000 0.790 160 H N -1.835 116.845 119.070 -0.651 0.000 2.489 160 H HA -0.054 4.537 4.556 0.060 0.000 0.295 160 H C 1.003 176.199 175.328 -0.221 0.000 1.082 160 H CA 1.132 56.999 56.048 -0.302 0.000 1.295 160 H CB -1.016 28.642 29.762 -0.173 0.000 1.380 160 H HN 0.164 nan 8.280 nan 0.000 0.548 161 N N 0.177 118.794 118.700 -0.138 0.000 2.251 161 N HA 0.093 4.870 4.740 0.061 0.000 0.217 161 N C -0.788 174.601 175.510 -0.201 0.000 1.124 161 N CA 0.118 53.070 53.050 -0.163 0.000 0.843 161 N CB 1.221 39.598 38.487 -0.183 0.000 1.024 161 N HN 0.040 nan 8.380 nan 0.000 0.501 162 V N 2.222 122.027 119.914 -0.181 0.000 2.340 162 V HA 0.313 4.470 4.120 0.061 0.000 0.277 162 V C -0.217 175.813 176.094 -0.106 0.000 1.017 162 V CA -0.575 61.636 62.300 -0.149 0.000 0.820 162 V CB 1.236 32.974 31.823 -0.141 0.000 1.028 162 V HN 0.070 nan 8.190 nan 0.000 0.436 163 M N 5.452 124.996 119.600 -0.094 0.000 2.200 163 M HA 0.509 5.025 4.480 0.061 0.000 0.355 163 M C -0.425 175.831 176.300 -0.074 0.000 1.283 163 M CA 0.188 55.439 55.300 -0.081 0.000 1.124 163 M CB 0.827 33.373 32.600 -0.090 0.000 1.625 163 M HN 0.356 nan 8.290 nan 0.000 0.463 164 I N 1.995 122.519 120.570 -0.076 0.000 2.533 164 I HA 0.220 4.426 4.170 0.061 0.000 0.290 164 I C -0.366 175.738 176.117 -0.022 0.000 1.056 164 I CA -0.667 60.577 61.300 -0.092 0.000 1.057 164 I CB 2.442 40.272 38.000 -0.284 0.000 1.240 164 I HN 0.484 nan 8.210 nan 0.000 0.423 165 D N 5.220 125.650 120.400 0.051 0.000 2.493 165 D HA 0.112 4.789 4.640 0.061 0.000 0.235 165 D C 0.992 177.411 176.300 0.198 0.000 1.117 165 D CA -0.002 54.053 54.000 0.092 0.000 0.930 165 D CB 0.428 41.271 40.800 0.072 0.000 1.010 165 D HN 0.586 nan 8.370 nan 0.000 0.514 166 H N 1.939 121.053 119.070 0.074 0.000 2.387 166 H HA -0.190 4.402 4.556 0.060 0.000 0.299 166 H C 1.347 176.757 175.328 0.138 0.000 1.099 166 H CA 1.429 57.564 56.048 0.145 0.000 1.315 166 H CB 0.733 30.553 29.762 0.097 0.000 1.380 166 H HN 0.357 nan 8.280 nan 0.000 0.513 167 E N 1.015 121.266 120.200 0.086 0.000 2.058 167 E HA -0.132 4.255 4.350 0.061 0.000 0.194 167 E C 1.982 178.591 176.600 0.014 0.000 0.997 167 E CA 1.292 57.688 56.400 -0.006 0.000 0.801 167 E CB -0.313 29.404 29.700 0.028 0.000 0.746 167 E HN 0.533 nan 8.360 nan 0.000 0.450 168 L N -0.009 121.258 121.223 0.074 0.000 2.592 168 L HA 0.282 4.658 4.340 0.061 0.000 0.227 168 L C 0.116 177.060 176.870 0.123 0.000 1.127 168 L CA 0.055 54.941 54.840 0.077 0.000 0.884 168 L CB -0.177 41.931 42.059 0.082 0.000 1.065 168 L HN 0.105 nan 8.230 nan 0.000 0.457 169 R N 1.227 121.852 120.500 0.209 0.000 3.188 169 R HA -0.200 4.176 4.340 0.061 0.000 0.247 169 R C -0.002 176.551 176.300 0.422 0.000 0.918 169 R CA 0.571 56.895 56.100 0.372 0.000 0.629 169 R CB -1.493 28.838 30.300 0.052 0.000 1.087 169 R HN 0.251 nan 8.270 nan 0.000 0.462 170 K N 1.159 121.769 120.400 0.351 0.000 2.345 170 K HA 0.594 4.950 4.320 0.061 0.000 0.255 170 K C -1.059 175.662 176.600 0.201 0.000 0.934 170 K CA -0.773 55.654 56.287 0.234 0.000 0.801 170 K CB 1.406 33.984 32.500 0.130 0.000 1.137 170 K HN 0.202 nan 8.250 nan 0.000 0.424 171 L N 3.544 124.854 121.223 0.145 0.000 2.362 171 L HA 0.670 5.046 4.340 0.061 0.000 0.271 171 L C -1.301 175.575 176.870 0.009 0.000 1.002 171 L CA -0.665 54.218 54.840 0.071 0.000 0.818 171 L CB 1.428 43.546 42.059 0.097 0.000 1.298 171 L HN 0.648 nan 8.230 nan 0.000 0.420 172 R N 4.219 124.709 120.500 -0.017 0.000 2.574 172 R HA 0.444 4.820 4.340 0.061 0.000 0.288 172 R C -1.594 174.691 176.300 -0.024 0.000 1.004 172 R CA -0.856 55.235 56.100 -0.015 0.000 0.895 172 R CB 2.060 32.345 30.300 -0.025 0.000 1.191 172 R HN 0.505 nan 8.270 nan 0.000 0.444 173 L N 5.201 126.441 121.223 0.028 0.000 2.265 173 L HA 0.482 4.859 4.340 0.061 0.000 0.288 173 L C -0.036 176.922 176.870 0.148 0.000 1.058 173 L CA -0.156 54.682 54.840 -0.005 0.000 0.809 173 L CB 0.295 42.369 42.059 0.026 0.000 1.179 173 L HN 0.666 nan 8.230 nan 0.000 0.429 174 I N 0.558 121.104 120.570 -0.040 0.000 3.436 174 I HA 0.616 4.822 4.170 0.061 0.000 0.296 174 I C -0.354 175.659 176.117 -0.172 0.000 1.143 174 I CA -0.969 60.313 61.300 -0.029 0.000 1.009 174 I CB 1.170 39.097 38.000 -0.121 0.000 1.301 174 I HN 0.550 nan 8.210 nan 0.000 0.503 175 D N 1.425 121.757 120.400 -0.113 0.000 3.400 175 D HA -0.222 4.454 4.640 0.061 0.000 0.226 175 D C -0.846 175.256 176.300 -0.329 0.000 1.152 175 D CA 0.777 54.704 54.000 -0.121 0.000 1.008 175 D CB -0.442 40.300 40.800 -0.098 0.000 0.866 175 D HN 0.644 nan 8.370 nan 0.000 0.402 176 W N 1.265 122.488 121.300 -0.128 0.000 3.364 176 W HA 0.435 5.128 4.660 0.055 0.000 0.397 176 W C 2.127 178.521 176.519 -0.207 0.000 1.107 176 W CA 0.038 57.243 57.345 -0.232 0.000 1.892 176 W CB 0.097 29.484 29.460 -0.121 0.000 1.027 176 W HN 0.445 nan 8.180 nan 0.000 0.761 177 G N -0.089 108.671 108.800 -0.067 0.000 2.534 177 G HA2 -0.109 3.887 3.960 0.061 0.000 0.217 177 G HA3 -0.109 3.887 3.960 0.061 0.000 0.217 177 G C 1.133 175.927 174.900 -0.177 0.000 1.128 177 G CA 0.527 45.570 45.100 -0.095 0.000 0.784 177 G HN 0.305 nan 8.290 nan 0.000 0.542 178 L N 0.150 121.243 121.223 -0.217 0.000 2.766 178 L HA 0.391 4.768 4.340 0.061 0.000 0.242 178 L C 1.471 178.244 176.870 -0.162 0.000 1.136 178 L CA -0.452 54.277 54.840 -0.184 0.000 0.933 178 L CB 0.289 42.250 42.059 -0.163 0.000 1.241 178 L HN 0.172 nan 8.230 nan 0.000 0.522 179 A N 0.566 123.273 122.820 -0.189 0.000 2.425 179 A HA 0.372 4.728 4.320 0.061 0.000 0.242 179 A C 0.144 177.687 177.584 -0.069 0.000 1.077 179 A CA 0.363 52.337 52.037 -0.105 0.000 0.781 179 A CB 0.565 19.602 19.000 0.062 0.000 1.020 179 A HN 0.163 nan 8.150 nan 0.000 0.494 180 E N -0.536 119.639 120.200 -0.042 0.000 2.429 180 E HA 0.509 4.896 4.350 0.061 0.000 0.276 180 E C -1.644 174.952 176.600 -0.006 0.000 0.953 180 E CA -0.419 55.999 56.400 0.030 0.000 0.787 180 E CB 1.427 31.215 29.700 0.148 0.000 1.307 180 E HN 0.438 nan 8.360 nan 0.000 0.458 181 F N 1.158 121.217 119.950 0.181 0.000 2.396 181 F HA 0.216 4.779 4.527 0.061 0.000 0.343 181 F C 0.370 176.149 175.800 -0.035 0.000 1.104 181 F CA -0.486 57.579 58.000 0.109 0.000 1.161 181 F CB 0.485 39.573 39.000 0.146 0.000 1.146 181 F HN 0.290 nan 8.300 nan 0.000 0.522 182 Y N 3.174 123.443 120.300 -0.052 0.000 2.336 182 Y HA 0.342 4.932 4.550 0.067 0.000 0.335 182 Y C -0.854 174.853 175.900 -0.321 0.000 1.046 182 Y CA -0.611 57.371 58.100 -0.197 0.000 1.198 182 Y CB 0.066 38.243 38.460 -0.471 0.000 1.182 182 Y HN 0.550 nan 8.280 nan 0.000 0.502 183 H N 6.483 125.092 119.070 -0.769 0.000 2.744 183 H HA 0.334 4.928 4.556 0.063 0.000 0.339 183 H C -2.521 172.279 175.328 -0.879 0.000 1.004 183 H CA -2.269 53.376 56.048 -0.671 0.000 1.257 183 H CB 1.323 30.817 29.762 -0.446 0.000 1.552 183 H HN 0.549 nan 8.280 nan 0.000 0.522 184 P HA -0.051 nan 4.420 nan 0.000 0.261 184 P C 1.063 178.271 177.300 -0.153 0.000 1.173 184 P CA 1.555 64.515 63.100 -0.232 0.000 0.760 184 P CB 0.555 32.248 31.700 -0.013 0.000 0.783 185 G N 2.060 110.817 108.800 -0.070 0.000 2.267 185 G HA2 -0.321 3.675 3.960 0.061 0.000 0.257 185 G HA3 -0.321 3.675 3.960 0.061 0.000 0.257 185 G C 0.385 175.208 174.900 -0.128 0.000 0.998 185 G CA 0.282 45.344 45.100 -0.063 0.000 0.620 185 G HN 0.696 nan 8.290 nan 0.000 0.529 186 K N 1.876 122.145 120.400 -0.219 0.000 2.436 186 K HA 0.336 4.692 4.320 0.061 0.000 0.275 186 K C 0.425 176.790 176.600 -0.391 0.000 0.999 186 K CA 0.372 56.432 56.287 -0.378 0.000 0.980 186 K CB 0.082 32.210 32.500 -0.619 0.000 0.919 186 K HN 0.552 nan 8.250 nan 0.000 0.484 187 E N 3.973 123.947 120.200 -0.377 0.000 2.081 187 E HA 0.149 4.536 4.350 0.061 0.000 0.276 187 E C -1.086 175.314 176.600 -0.334 0.000 0.950 187 E CA -0.660 55.591 56.400 -0.249 0.000 0.776 187 E CB 0.449 30.068 29.700 -0.135 0.000 1.094 187 E HN 0.344 nan 8.360 nan 0.000 0.402 188 Y N 1.305 121.453 120.300 -0.254 0.000 2.392 188 Y HA 0.153 4.740 4.550 0.063 0.000 0.323 188 Y C 0.993 176.887 175.900 -0.011 0.000 1.291 188 Y CA -1.040 56.950 58.100 -0.184 0.000 1.345 188 Y CB 0.629 38.843 38.460 -0.410 0.000 1.320 188 Y HN 0.506 nan 8.280 nan 0.000 0.518 189 N N 0.557 119.410 118.700 0.255 0.000 2.497 189 N HA 0.029 4.805 4.740 0.061 0.000 0.268 189 N C 0.513 176.198 175.510 0.292 0.000 1.171 189 N CA 0.063 53.236 53.050 0.205 0.000 0.948 189 N CB 1.467 40.050 38.487 0.161 0.000 1.069 189 N HN 0.608 nan 8.380 nan 0.000 0.460 190 V N 1.832 121.873 119.914 0.211 0.000 3.541 190 V HA 0.199 4.356 4.120 0.061 0.000 0.267 190 V C 0.839 176.973 176.094 0.066 0.000 1.213 190 V CA 0.543 62.940 62.300 0.162 0.000 1.149 190 V CB -0.448 31.438 31.823 0.104 0.000 0.822 190 V HN 0.479 nan 8.190 nan 0.000 0.462 191 R N 2.031 122.577 120.500 0.077 0.000 3.701 191 R HA 0.493 4.870 4.340 0.061 0.000 0.210 191 R C -0.337 175.993 176.300 0.050 0.000 1.598 191 R CA 0.186 56.316 56.100 0.049 0.000 1.427 191 R CB 0.328 30.660 30.300 0.053 0.000 1.339 191 R HN 0.626 nan 8.270 nan 0.000 0.720 192 V N -2.819 117.109 119.914 0.023 0.000 3.156 192 V HA 0.939 5.095 4.120 0.061 0.000 0.310 192 V C 0.197 176.288 176.094 -0.005 0.000 1.234 192 V CA -0.695 61.612 62.300 0.013 0.000 1.065 192 V CB 1.422 33.253 31.823 0.013 0.000 1.088 192 V HN 0.621 nan 8.190 nan 0.000 0.451 193 A N 0.559 123.377 122.820 -0.002 0.000 6.641 193 A HA 0.041 4.397 4.320 0.061 0.000 0.244 193 A C 0.230 177.842 177.584 0.046 0.000 2.164 193 A CA 0.649 52.701 52.037 0.026 0.000 0.704 193 A CB -2.332 16.695 19.000 0.045 0.000 0.982 193 A HN 2.256 nan 8.150 nan 0.000 0.376 194 S N -0.656 115.108 115.700 0.107 0.000 2.509 194 S HA 0.559 5.065 4.470 0.061 0.000 0.297 194 S C 1.250 175.910 174.600 0.100 0.000 1.118 194 S CA 0.083 58.338 58.200 0.093 0.000 1.074 194 S CB 1.669 64.944 63.200 0.125 0.000 1.038 194 S HN 0.937 nan 8.310 nan 0.000 0.498 195 R N 1.019 121.468 120.500 -0.086 0.000 2.159 195 R HA -0.238 4.138 4.340 0.061 0.000 0.252 195 R C 0.925 177.181 176.300 -0.073 0.000 1.144 195 R CA 2.185 58.195 56.100 -0.151 0.000 0.961 195 R CB -0.478 29.633 30.300 -0.315 0.000 0.877 195 R HN 0.752 nan 8.270 nan 0.000 0.444 196 Y N -1.185 119.129 120.300 0.023 0.000 2.497 196 Y HA -0.061 4.524 4.550 0.059 0.000 0.292 196 Y C 1.097 176.725 175.900 -0.454 0.000 1.137 196 Y CA 0.595 58.564 58.100 -0.219 0.000 1.285 196 Y CB -0.047 38.175 38.460 -0.398 0.000 0.991 196 Y HN 0.079 nan 8.280 nan 0.000 0.556 197 F N -0.609 119.533 119.950 0.321 0.000 2.661 197 F HA 0.263 4.826 4.527 0.059 0.000 0.306 197 F C 0.601 176.576 175.800 0.292 0.000 1.094 197 F CA -0.911 57.279 58.000 0.316 0.000 1.254 197 F CB 0.028 39.146 39.000 0.197 0.000 1.040 197 F HN -0.348 nan 8.300 nan 0.000 0.562 198 K N 1.347 121.903 120.400 0.260 0.000 2.368 198 K HA 0.348 4.704 4.320 0.061 0.000 0.282 198 K C 0.792 177.329 176.600 -0.105 0.000 1.035 198 K CA -0.217 56.113 56.287 0.071 0.000 0.973 198 K CB 0.696 33.189 32.500 -0.012 0.000 0.957 198 K HN 0.227 nan 8.250 nan 0.000 0.474 199 G N 3.245 111.854 108.800 -0.317 0.000 2.539 199 G HA2 0.095 4.091 3.960 0.061 0.000 0.258 199 G HA3 0.095 4.091 3.960 0.061 0.000 0.258 199 G C -1.764 172.689 174.900 -0.745 0.000 1.202 199 G CA -1.376 43.161 45.100 -0.939 0.000 0.851 199 G HN 0.360 nan 8.290 nan 0.000 0.556 200 P HA -0.173 nan 4.420 nan 0.000 0.217 200 P C 1.892 179.086 177.300 -0.178 0.000 1.148 200 P CA 1.563 64.385 63.100 -0.464 0.000 0.834 200 P CB 0.223 31.638 31.700 -0.475 0.000 0.783 201 E N 0.101 120.191 120.200 -0.184 0.000 2.110 201 E HA -0.164 4.222 4.350 0.061 0.000 0.193 201 E C 1.926 178.461 176.600 -0.108 0.000 0.988 201 E CA 1.261 57.612 56.400 -0.082 0.000 0.804 201 E CB -1.334 28.246 29.700 -0.200 0.000 0.745 201 E HN 0.297 nan 8.360 nan 0.000 0.458 202 L N 0.364 121.469 121.223 -0.196 0.000 2.109 202 L HA -0.037 4.339 4.340 0.061 0.000 0.207 202 L C 2.768 179.596 176.870 -0.071 0.000 1.086 202 L CA 0.637 55.391 54.840 -0.143 0.000 0.760 202 L CB -0.384 41.555 42.059 -0.200 0.000 0.910 202 L HN 0.061 nan 8.230 nan 0.000 0.437 203 L N -0.140 121.029 121.223 -0.089 0.000 2.291 203 L HA -0.082 4.294 4.340 0.061 0.000 0.214 203 L C 1.878 178.745 176.870 -0.005 0.000 1.120 203 L CA 0.564 55.380 54.840 -0.040 0.000 0.799 203 L CB -0.204 41.813 42.059 -0.071 0.000 0.925 203 L HN 0.258 nan 8.230 nan 0.000 0.446 204 V N -5.273 114.638 119.914 -0.005 0.000 3.319 204 V HA 0.224 4.380 4.120 0.061 0.000 0.317 204 V C 0.082 176.180 176.094 0.006 0.000 1.411 204 V CA -0.418 61.886 62.300 0.007 0.000 1.112 204 V CB -0.148 31.689 31.823 0.023 0.000 1.031 204 V HN 0.407 nan 8.190 nan 0.000 0.448 205 D N 0.456 120.864 120.400 0.014 0.000 2.835 205 D HA -0.191 4.486 4.640 0.061 0.000 0.230 205 D C 0.024 176.340 176.300 0.027 0.000 1.130 205 D CA 0.952 54.969 54.000 0.028 0.000 0.738 205 D CB -0.796 40.021 40.800 0.028 0.000 1.090 205 D HN 0.593 nan 8.370 nan 0.000 0.433 206 L N 1.142 122.376 121.223 0.018 0.000 2.282 206 L HA 0.098 4.475 4.340 0.061 0.000 0.287 206 L C 1.618 178.544 176.870 0.093 0.000 1.075 206 L CA -0.180 54.660 54.840 0.000 0.000 0.839 206 L CB 0.487 42.492 42.059 -0.091 0.000 1.219 206 L HN -0.031 nan 8.230 nan 0.000 0.434 207 Q N 1.199 121.046 119.800 0.079 0.000 2.245 207 Q HA -0.073 4.303 4.340 0.061 0.000 0.201 207 Q C 0.048 176.030 176.000 -0.031 0.000 0.955 207 Q CA 0.892 56.749 55.803 0.090 0.000 0.870 207 Q CB 0.202 28.960 28.738 0.034 0.000 0.945 207 Q HN 0.759 nan 8.270 nan 0.000 0.461 208 D N 0.506 120.894 120.400 -0.019 0.000 2.845 208 D HA -0.021 4.655 4.640 0.061 0.000 0.235 208 D C -0.245 176.046 176.300 -0.015 0.000 1.158 208 D CA -0.309 53.680 54.000 -0.019 0.000 0.990 208 D CB -0.695 40.120 40.800 0.024 0.000 1.094 208 D HN 0.163 nan 8.370 nan 0.000 0.486 209 Y N -0.196 120.096 120.300 -0.015 0.000 2.418 209 Y HA 0.600 5.185 4.550 0.058 0.000 0.327 209 Y C 0.145 175.979 175.900 -0.111 0.000 1.309 209 Y CA -1.180 56.799 58.100 -0.201 0.000 1.423 209 Y CB 0.519 38.815 38.460 -0.273 0.000 1.423 209 Y HN 0.143 nan 8.280 nan 0.000 0.532 210 D N -2.942 117.489 120.400 0.053 0.000 3.009 210 D HA 0.190 4.867 4.640 0.061 0.000 0.318 210 D C 0.199 176.323 176.300 -0.293 0.000 1.273 210 D CA -0.762 53.050 54.000 -0.313 0.000 1.001 210 D CB 0.127 40.518 40.800 -0.681 0.000 1.411 210 D HN 0.352 nan 8.370 nan 0.000 0.577 211 Y N 0.417 120.495 120.300 -0.371 0.000 2.173 211 Y HA -0.203 4.387 4.550 0.067 0.000 0.282 211 Y C 2.693 178.417 175.900 -0.293 0.000 1.192 211 Y CA 1.723 59.487 58.100 -0.559 0.000 1.176 211 Y CB -1.315 36.574 38.460 -0.952 0.000 0.969 211 Y HN 0.446 nan 8.280 nan 0.000 0.519 212 S N -0.016 115.690 115.700 0.009 0.000 2.462 212 S HA -0.235 4.272 4.470 0.061 0.000 0.243 212 S C 1.942 176.611 174.600 0.115 0.000 1.003 212 S CA 1.234 59.495 58.200 0.101 0.000 0.970 212 S CB -0.922 62.375 63.200 0.160 0.000 0.762 212 S HN 0.444 nan 8.310 nan 0.000 0.510 213 L N 2.411 123.660 121.223 0.045 0.000 2.046 213 L HA -0.068 4.308 4.340 0.061 0.000 0.208 213 L C 1.559 178.496 176.870 0.112 0.000 1.077 213 L CA 2.059 56.902 54.840 0.004 0.000 0.747 213 L CB -0.868 41.088 42.059 -0.172 0.000 0.896 213 L HN 0.080 nan 8.230 nan 0.000 0.432 214 D N -0.842 119.643 120.400 0.141 0.000 2.264 214 D HA -0.130 4.547 4.640 0.061 0.000 0.208 214 D C 2.121 178.518 176.300 0.161 0.000 0.966 214 D CA 0.958 55.061 54.000 0.172 0.000 0.864 214 D CB -0.033 40.928 40.800 0.269 0.000 0.933 214 D HN 0.346 nan 8.370 nan 0.000 0.499 215 M N -0.755 118.953 119.600 0.179 0.000 2.319 215 M HA -0.075 4.441 4.480 0.061 0.000 0.265 215 M C 2.012 178.372 176.300 0.100 0.000 1.068 215 M CA 0.565 55.937 55.300 0.120 0.000 1.118 215 M CB -0.924 31.750 32.600 0.123 0.000 1.395 215 M HN 0.293 nan 8.290 nan 0.000 0.435 216 W N 1.142 122.453 121.300 0.018 0.000 2.408 216 W HA -0.114 4.581 4.660 0.059 0.000 0.311 216 W C 1.987 178.554 176.519 0.080 0.000 1.190 216 W CA 1.549 58.908 57.345 0.024 0.000 1.321 216 W CB -0.498 28.970 29.460 0.013 0.000 1.143 216 W HN 0.175 nan 8.180 nan 0.000 0.501 217 S N 1.713 117.617 115.700 0.341 0.000 2.372 217 S HA -0.283 4.223 4.470 0.061 0.000 0.227 217 S C 1.768 176.462 174.600 0.157 0.000 1.044 217 S CA 1.960 60.352 58.200 0.320 0.000 1.050 217 S CB -1.022 62.322 63.200 0.240 0.000 0.901 217 S HN 0.308 nan 8.310 nan 0.000 0.447 218 L N 1.964 123.215 121.223 0.046 0.000 2.046 218 L HA -0.007 4.369 4.340 0.061 0.000 0.208 218 L C 2.273 179.107 176.870 -0.060 0.000 1.077 218 L CA 2.056 56.889 54.840 -0.013 0.000 0.747 218 L CB -1.295 40.742 42.059 -0.036 0.000 0.896 218 L HN 0.304 nan 8.230 nan 0.000 0.432 219 G N -1.250 107.436 108.800 -0.190 0.000 2.440 219 G HA2 -0.285 3.712 3.960 0.061 0.000 0.218 219 G HA3 -0.285 3.712 3.960 0.061 0.000 0.218 219 G C 1.571 176.278 174.900 -0.323 0.000 1.154 219 G CA 1.058 45.947 45.100 -0.352 0.000 0.767 219 G HN 0.548 nan 8.290 nan 0.000 0.552 220 C N 0.083 119.239 119.300 -0.239 0.000 2.432 220 C HA 0.036 4.533 4.460 0.061 0.000 0.277 220 C C 2.781 177.801 174.990 0.050 0.000 1.249 220 C CA 1.173 60.140 59.018 -0.085 0.000 1.725 220 C CB -0.876 26.942 27.740 0.130 0.000 2.028 220 C HN 0.586 nan 8.230 nan 0.000 0.477 221 M N -0.145 119.588 119.600 0.222 0.000 2.086 221 M HA -0.172 4.344 4.480 0.061 0.000 0.261 221 M C 2.087 178.437 176.300 0.083 0.000 1.067 221 M CA 2.088 57.528 55.300 0.234 0.000 1.116 221 M CB -0.472 32.213 32.600 0.142 0.000 1.348 221 M HN 0.358 nan 8.290 nan 0.000 0.407 222 F N 1.067 120.927 119.950 -0.152 0.000 2.126 222 F HA -0.145 4.429 4.527 0.078 0.000 0.299 222 F C 2.280 177.858 175.800 -0.371 0.000 1.096 222 F CA 1.650 59.508 58.000 -0.237 0.000 1.255 222 F CB -0.884 37.952 39.000 -0.274 0.000 0.997 222 F HN 0.244 nan 8.300 nan 0.000 0.479 223 A N 0.117 122.602 122.820 -0.560 0.000 1.902 223 A HA -0.068 4.289 4.320 0.061 0.000 0.217 223 A C 2.528 179.777 177.584 -0.558 0.000 1.181 223 A CA 1.701 53.208 52.037 -0.882 0.000 0.623 223 A CB -1.791 16.340 19.000 -1.449 0.000 0.818 223 A HN 0.499 nan 8.150 nan 0.000 0.443 224 G N -0.858 107.781 108.800 -0.269 0.000 2.422 224 G HA2 -0.192 3.804 3.960 0.061 0.000 0.218 224 G HA3 -0.192 3.804 3.960 0.061 0.000 0.218 224 G C 1.627 176.499 174.900 -0.047 0.000 1.146 224 G CA 1.192 46.283 45.100 -0.015 0.000 0.769 224 G HN 0.477 nan 8.290 nan 0.000 0.547 225 M N 0.393 119.890 119.600 -0.172 0.000 2.098 225 M HA 0.081 4.598 4.480 0.061 0.000 0.262 225 M C 2.606 178.691 176.300 -0.358 0.000 1.072 225 M CA 1.384 56.556 55.300 -0.213 0.000 1.133 225 M CB -0.346 32.086 32.600 -0.279 0.000 1.344 225 M HN 0.427 nan 8.290 nan 0.000 0.414 226 I N -3.102 117.061 120.570 -0.678 0.000 2.546 226 I HA -0.129 4.078 4.170 0.061 0.000 0.255 226 I C 1.243 176.976 176.117 -0.640 0.000 1.163 226 I CA 1.353 62.187 61.300 -0.778 0.000 1.457 226 I CB -0.352 36.930 38.000 -1.197 0.000 1.092 226 I HN 0.058 nan 8.210 nan 0.000 0.434 227 F N 1.733 121.511 119.950 -0.286 0.000 2.695 227 F HA 0.367 4.931 4.527 0.062 0.000 0.303 227 F C 0.612 176.394 175.800 -0.031 0.000 1.091 227 F CA -0.594 57.337 58.000 -0.115 0.000 1.300 227 F CB 0.028 38.992 39.000 -0.061 0.000 1.071 227 F HN -0.028 nan 8.300 nan 0.000 0.578 228 R N 1.097 121.651 120.500 0.090 0.000 3.333 228 R HA -0.247 4.129 4.340 0.061 0.000 0.256 228 R C -0.103 176.261 176.300 0.107 0.000 1.010 228 R CA 0.391 56.547 56.100 0.092 0.000 0.680 228 R CB -2.256 28.102 30.300 0.097 0.000 1.102 228 R HN 0.402 nan 8.270 nan 0.000 0.440 229 K N 1.643 122.119 120.400 0.127 0.000 2.675 229 K HA 0.085 4.441 4.320 0.061 0.000 0.224 229 K C -0.314 176.317 176.600 0.052 0.000 1.003 229 K CA -0.394 55.939 56.287 0.076 0.000 1.034 229 K CB 0.865 33.426 32.500 0.102 0.000 1.218 229 K HN 0.115 nan 8.250 nan 0.000 0.507 230 E N 4.995 125.200 120.200 0.008 0.000 2.129 230 E HA 0.384 4.770 4.350 0.061 0.000 0.268 230 E C -2.418 174.106 176.600 -0.128 0.000 0.900 230 E CA -2.010 54.404 56.400 0.022 0.000 0.755 230 E CB 1.200 30.982 29.700 0.135 0.000 1.117 230 E HN 0.359 nan 8.360 nan 0.000 0.410 231 P HA 0.192 nan 4.420 nan 0.000 0.279 231 P C 0.205 177.404 177.300 -0.168 0.000 1.252 231 P CA -0.637 62.360 63.100 -0.172 0.000 0.811 231 P CB 0.939 32.381 31.700 -0.430 0.000 1.035 232 F N 1.012 120.788 119.950 -0.291 0.000 2.102 232 F HA 0.017 4.583 4.527 0.065 0.000 0.298 232 F C 0.631 176.138 175.800 -0.488 0.000 1.105 232 F CA 1.071 58.797 58.000 -0.457 0.000 1.239 232 F CB -0.209 38.398 39.000 -0.654 0.000 0.991 232 F HN 0.066 nan 8.300 nan 0.000 0.474 233 F N 0.248 120.130 119.950 -0.113 0.000 2.308 233 F HA 0.198 4.760 4.527 0.058 0.000 0.370 233 F C -0.749 175.027 175.800 -0.040 0.000 1.100 233 F CA -1.008 56.935 58.000 -0.095 0.000 1.108 233 F CB -0.060 38.981 39.000 0.068 0.000 1.293 233 F HN -0.162 nan 8.300 nan 0.000 0.478 234 Y N 3.109 123.347 120.300 -0.103 0.000 2.880 234 Y HA 0.606 5.192 4.550 0.060 0.000 0.329 234 Y C 0.312 176.176 175.900 -0.059 0.000 1.156 234 Y CA -1.346 56.627 58.100 -0.212 0.000 1.348 234 Y CB 0.297 38.578 38.460 -0.298 0.000 1.280 234 Y HN 0.549 nan 8.280 nan 0.000 0.516 235 G N 2.843 111.658 108.800 0.025 0.000 2.367 235 G HA2 0.166 4.162 3.960 0.061 0.000 0.314 235 G HA3 0.166 4.162 3.960 0.061 0.000 0.314 235 G C 0.210 175.041 174.900 -0.115 0.000 1.130 235 G CA -0.367 44.661 45.100 -0.120 0.000 0.864 235 G HN 0.697 nan 8.290 nan 0.000 0.486 236 H N 0.485 119.475 119.070 -0.133 0.000 2.403 236 H HA 0.037 4.630 4.556 0.061 0.000 0.298 236 H C 0.584 175.873 175.328 -0.064 0.000 1.059 236 H CA 1.449 57.427 56.048 -0.118 0.000 1.363 236 H CB 0.489 30.182 29.762 -0.114 0.000 1.410 236 H HN 0.704 nan 8.280 nan 0.000 0.528 237 D N -1.489 118.954 120.400 0.072 0.000 2.610 237 D HA 0.050 4.726 4.640 0.061 0.000 0.271 237 D C 0.747 177.057 176.300 0.016 0.000 1.174 237 D CA -0.723 53.287 54.000 0.015 0.000 0.949 237 D CB 0.434 41.232 40.800 -0.003 0.000 1.430 237 D HN -0.278 nan 8.370 nan 0.000 0.467 238 N N -0.271 118.426 118.700 -0.005 0.000 2.060 238 N HA -0.202 4.574 4.740 0.061 0.000 0.195 238 N C 1.387 176.975 175.510 0.129 0.000 1.028 238 N CA 1.467 54.536 53.050 0.032 0.000 0.861 238 N CB -0.682 37.815 38.487 0.015 0.000 1.029 238 N HN 0.475 nan 8.380 nan 0.000 0.428 239 H N 0.273 119.337 119.070 -0.009 0.000 2.319 239 H HA -0.081 4.511 4.556 0.060 0.000 0.299 239 H C 1.642 176.966 175.328 -0.007 0.000 1.092 239 H CA 1.347 57.391 56.048 -0.005 0.000 1.302 239 H CB -0.681 29.082 29.762 0.002 0.000 1.373 239 H HN 0.290 nan 8.280 nan 0.000 0.497 240 D N -0.329 120.149 120.400 0.129 0.000 2.178 240 D HA -0.130 4.546 4.640 0.061 0.000 0.202 240 D C 2.195 178.503 176.300 0.013 0.000 0.974 240 D CA 0.721 54.748 54.000 0.045 0.000 0.841 240 D CB 0.064 40.873 40.800 0.015 0.000 0.953 240 D HN 0.135 nan 8.370 nan 0.000 0.478 241 Q N -0.153 119.664 119.800 0.028 0.000 2.096 241 Q HA -0.112 4.264 4.340 0.061 0.000 0.204 241 Q C 1.957 177.950 176.000 -0.012 0.000 0.982 241 Q CA 1.051 56.870 55.803 0.026 0.000 0.850 241 Q CB -0.602 28.156 28.738 0.033 0.000 0.901 241 Q HN 0.391 nan 8.270 nan 0.000 0.422 242 L N -0.892 120.325 121.223 -0.010 0.000 2.109 242 L HA -0.063 4.313 4.340 0.061 0.000 0.207 242 L C 2.089 178.954 176.870 -0.008 0.000 1.086 242 L CA 1.223 56.047 54.840 -0.026 0.000 0.760 242 L CB -0.624 41.422 42.059 -0.021 0.000 0.910 242 L HN 0.106 nan 8.230 nan 0.000 0.437 243 V N -0.133 119.780 119.914 -0.002 0.000 2.287 243 V HA -0.299 3.858 4.120 0.061 0.000 0.248 243 V C 2.696 178.770 176.094 -0.033 0.000 1.053 243 V CA 1.732 64.031 62.300 -0.002 0.000 1.027 243 V CB -0.740 31.085 31.823 0.002 0.000 0.646 243 V HN 0.395 nan 8.190 nan 0.000 0.447 244 K N -0.088 120.300 120.400 -0.021 0.000 2.103 244 K HA -0.082 4.274 4.320 0.061 0.000 0.207 244 K C 1.949 178.586 176.600 0.061 0.000 1.048 244 K CA 1.561 57.859 56.287 0.017 0.000 0.930 244 K CB -0.674 31.868 32.500 0.071 0.000 0.716 244 K HN 0.456 nan 8.250 nan 0.000 0.444 245 I N 0.684 121.211 120.570 -0.071 0.000 2.202 245 I HA -0.228 3.978 4.170 0.061 0.000 0.242 245 I C 2.343 178.480 176.117 0.034 0.000 1.091 245 I CA 1.110 62.277 61.300 -0.222 0.000 1.368 245 I CB -0.446 37.355 38.000 -0.330 0.000 1.058 245 I HN 0.030 nan 8.210 nan 0.000 0.410 246 A N 0.764 123.638 122.820 0.090 0.000 1.972 246 A HA -0.187 4.170 4.320 0.061 0.000 0.219 246 A C 2.221 179.848 177.584 0.073 0.000 1.169 246 A CA 1.376 53.521 52.037 0.179 0.000 0.635 246 A CB -0.373 18.729 19.000 0.170 0.000 0.810 246 A HN 0.280 nan 8.150 nan 0.000 0.446 247 K N -0.462 119.879 120.400 -0.099 0.000 2.362 247 K HA 0.003 4.359 4.320 0.061 0.000 0.200 247 K C 1.607 178.188 176.600 -0.031 0.000 1.046 247 K CA 1.132 57.271 56.287 -0.246 0.000 0.952 247 K CB -0.104 32.223 32.500 -0.289 0.000 0.753 247 K HN 0.434 nan 8.250 nan 0.000 0.466 248 V N 0.637 120.604 119.914 0.088 0.000 2.627 248 V HA -0.021 4.135 4.120 0.061 0.000 0.239 248 V C 1.988 178.096 176.094 0.023 0.000 1.077 248 V CA 0.593 62.973 62.300 0.133 0.000 1.103 248 V CB -0.059 31.980 31.823 0.360 0.000 0.802 248 V HN 0.125 nan 8.190 nan 0.000 0.482 249 L N 0.562 121.815 121.223 0.050 0.000 2.492 249 L HA 0.392 4.769 4.340 0.061 0.000 0.223 249 L C 1.062 178.004 176.870 0.120 0.000 1.132 249 L CA 0.871 55.701 54.840 -0.016 0.000 0.850 249 L CB -0.680 41.235 42.059 -0.240 0.000 0.966 249 L HN 0.568 nan 8.230 nan 0.000 0.454 250 G N 0.149 109.056 108.800 0.178 0.000 2.721 250 G HA2 -0.234 3.763 3.960 0.061 0.000 0.686 250 G HA3 -0.234 3.763 3.960 0.061 0.000 0.686 250 G C 0.576 175.633 174.900 0.262 0.000 1.236 250 G CA -0.153 45.066 45.100 0.199 0.000 0.786 250 G HN 0.181 nan 8.290 nan 0.000 0.616 251 T N -1.142 113.522 114.554 0.183 0.000 2.904 251 T HA -0.011 4.375 4.350 0.061 0.000 0.267 251 T C 1.614 176.343 174.700 0.048 0.000 1.059 251 T CA 1.992 64.154 62.100 0.104 0.000 1.137 251 T CB -0.109 68.795 68.868 0.061 0.000 0.879 251 T HN 0.484 nan 8.240 nan 0.000 0.467 252 D N 2.027 122.469 120.400 0.070 0.000 2.104 252 D HA -0.010 4.666 4.640 0.061 0.000 0.194 252 D C 2.442 178.780 176.300 0.064 0.000 0.994 252 D CA 1.571 55.603 54.000 0.052 0.000 0.830 252 D CB -0.964 39.871 40.800 0.058 0.000 0.959 252 D HN 0.530 nan 8.370 nan 0.000 0.452 253 G N 0.370 109.256 108.800 0.143 0.000 2.432 253 G HA2 -0.225 3.772 3.960 0.061 0.000 0.219 253 G HA3 -0.225 3.772 3.960 0.061 0.000 0.219 253 G C 1.523 176.399 174.900 -0.041 0.000 1.135 253 G CA 0.651 45.880 45.100 0.214 0.000 0.767 253 G HN 0.243 nan 8.290 nan 0.000 0.550 254 L N 1.047 122.043 121.223 -0.378 0.000 2.056 254 L HA 0.049 4.425 4.340 0.061 0.000 0.207 254 L C 2.227 178.969 176.870 -0.214 0.000 1.078 254 L CA 1.969 56.360 54.840 -0.748 0.000 0.749 254 L CB -0.964 40.745 42.059 -0.584 0.000 0.901 254 L HN 0.293 nan 8.230 nan 0.000 0.433 255 N N -1.363 117.276 118.700 -0.100 0.000 2.188 255 N HA -0.150 4.626 4.740 0.061 0.000 0.184 255 N C 1.765 177.272 175.510 -0.006 0.000 1.018 255 N CA 1.198 54.223 53.050 -0.041 0.000 0.858 255 N CB -0.036 38.434 38.487 -0.027 0.000 0.989 255 N HN 0.211 nan 8.380 nan 0.000 0.426 256 V N 0.703 120.633 119.914 0.025 0.000 2.343 256 V HA -0.265 3.892 4.120 0.061 0.000 0.247 256 V C 1.914 178.061 176.094 0.089 0.000 1.051 256 V CA 1.554 63.885 62.300 0.052 0.000 1.036 256 V CB -0.705 31.168 31.823 0.083 0.000 0.654 256 V HN 0.368 nan 8.190 nan 0.000 0.451 257 Y N 0.765 121.059 120.300 -0.011 0.000 2.114 257 Y HA -0.222 4.364 4.550 0.061 0.000 0.284 257 Y C 2.202 178.167 175.900 0.107 0.000 1.143 257 Y CA 1.689 59.833 58.100 0.072 0.000 1.135 257 Y CB -0.485 37.985 38.460 0.016 0.000 0.980 257 Y HN 0.157 nan 8.280 nan 0.000 0.499 258 L N 0.212 121.395 121.223 -0.066 0.000 2.083 258 L HA -0.258 4.118 4.340 0.061 0.000 0.209 258 L C 2.108 178.914 176.870 -0.106 0.000 1.083 258 L CA 1.428 56.179 54.840 -0.147 0.000 0.752 258 L CB -0.670 41.343 42.059 -0.076 0.000 0.899 258 L HN 0.281 nan 8.230 nan 0.000 0.433 259 N N 0.236 118.890 118.700 -0.077 0.000 2.216 259 N HA -0.164 4.612 4.740 0.061 0.000 0.183 259 N C 1.767 177.204 175.510 -0.122 0.000 1.017 259 N CA 0.951 53.955 53.050 -0.077 0.000 0.861 259 N CB -0.128 38.327 38.487 -0.054 0.000 0.986 259 N HN 0.353 nan 8.380 nan 0.000 0.428 260 K N 0.248 120.541 120.400 -0.177 0.000 2.057 260 K HA -0.126 4.230 4.320 0.061 0.000 0.207 260 K C 0.708 177.003 176.600 -0.508 0.000 1.049 260 K CA 1.253 57.333 56.287 -0.346 0.000 0.931 260 K CB -0.064 32.172 32.500 -0.440 0.000 0.714 260 K HN 0.150 nan 8.250 nan 0.000 0.440 261 Y N 0.455 120.660 120.300 -0.157 0.000 2.468 261 Y HA 0.281 4.866 4.550 0.058 0.000 0.268 261 Y C -0.198 175.633 175.900 -0.114 0.000 1.177 261 Y CA -0.155 57.861 58.100 -0.141 0.000 1.265 261 Y CB 0.371 38.696 38.460 -0.225 0.000 1.103 261 Y HN -0.001 nan 8.280 nan 0.000 0.522 262 R N 0.489 120.968 120.500 -0.035 0.000 3.333 262 R HA -0.195 4.181 4.340 0.061 0.000 0.256 262 R C -0.911 175.378 176.300 -0.019 0.000 1.010 262 R CA 0.421 56.504 56.100 -0.028 0.000 0.680 262 R CB -2.466 27.823 30.300 -0.018 0.000 1.102 262 R HN 0.317 nan 8.270 nan 0.000 0.440 263 I N 1.408 121.956 120.570 -0.038 0.000 2.396 263 I HA 0.096 4.302 4.170 0.061 0.000 0.292 263 I C 0.779 176.872 176.117 -0.040 0.000 0.999 263 I CA -0.548 60.726 61.300 -0.043 0.000 1.310 263 I CB 1.299 39.249 38.000 -0.083 0.000 1.404 263 I HN 0.128 nan 8.210 nan 0.000 0.496 264 E N 6.376 126.559 120.200 -0.028 0.000 2.081 264 E HA 0.442 4.828 4.350 0.061 0.000 0.276 264 E C -1.047 175.536 176.600 -0.027 0.000 0.950 264 E CA -0.779 55.605 56.400 -0.026 0.000 0.776 264 E CB 1.480 31.169 29.700 -0.017 0.000 1.094 264 E HN 0.306 nan 8.360 nan 0.000 0.402 265 L N 3.522 124.724 121.223 -0.035 0.000 2.360 265 L HA 0.213 4.590 4.340 0.061 0.000 0.276 265 L C -0.553 176.292 176.870 -0.042 0.000 1.121 265 L CA -0.037 54.776 54.840 -0.044 0.000 0.845 265 L CB 0.453 42.480 42.059 -0.054 0.000 1.143 265 L HN 0.553 nan 8.230 nan 0.000 0.452 266 D N 7.070 127.444 120.400 -0.043 0.000 2.533 266 D HA 0.006 4.683 4.640 0.061 0.000 0.236 266 D C -1.484 174.789 176.300 -0.045 0.000 1.137 266 D CA -0.728 53.255 54.000 -0.028 0.000 0.867 266 D CB 0.625 41.422 40.800 -0.004 0.000 1.170 266 D HN 0.394 nan 8.370 nan 0.000 0.474 267 P HA -0.278 nan 4.420 nan 0.000 0.217 267 P C 1.340 178.622 177.300 -0.031 0.000 1.158 267 P CA 1.500 64.586 63.100 -0.023 0.000 0.887 267 P CB 0.199 31.893 31.700 -0.009 0.000 0.792 268 Q N -0.766 119.022 119.800 -0.020 0.000 1.993 268 Q HA -0.209 4.167 4.340 0.061 0.000 0.202 268 Q C 2.066 178.015 176.000 -0.085 0.000 0.984 268 Q CA 1.533 57.327 55.803 -0.014 0.000 0.837 268 Q CB -0.905 27.863 28.738 0.050 0.000 0.902 268 Q HN 0.063 nan 8.270 nan 0.000 0.423 269 L N 1.550 122.643 121.223 -0.217 0.000 1.990 269 L HA -0.232 4.145 4.340 0.061 0.000 0.213 269 L C 2.325 179.086 176.870 -0.183 0.000 1.072 269 L CA 2.628 57.232 54.840 -0.393 0.000 0.755 269 L CB -0.948 40.769 42.059 -0.569 0.000 0.889 269 L HN 0.479 nan 8.230 nan 0.000 0.432 270 E N -0.712 119.415 120.200 -0.122 0.000 2.130 270 E HA -0.276 4.110 4.350 0.061 0.000 0.196 270 E C 2.013 178.582 176.600 -0.052 0.000 0.998 270 E CA 1.350 57.706 56.400 -0.074 0.000 0.806 270 E CB -0.210 29.457 29.700 -0.056 0.000 0.738 270 E HN 0.641 nan 8.360 nan 0.000 0.459 271 A N 0.900 123.691 122.820 -0.047 0.000 1.902 271 A HA -0.126 4.230 4.320 0.061 0.000 0.217 271 A C 2.207 179.782 177.584 -0.015 0.000 1.181 271 A CA 1.129 53.150 52.037 -0.027 0.000 0.623 271 A CB -0.565 18.425 19.000 -0.017 0.000 0.818 271 A HN 0.325 nan 8.150 nan 0.000 0.443 272 L N -0.572 120.638 121.223 -0.022 0.000 2.056 272 L HA -0.150 4.226 4.340 0.061 0.000 0.207 272 L C 2.541 179.435 176.870 0.039 0.000 1.078 272 L CA 0.985 55.829 54.840 0.006 0.000 0.749 272 L CB -0.601 41.453 42.059 -0.008 0.000 0.901 272 L HN 0.243 nan 8.230 nan 0.000 0.433 273 V N -0.253 119.674 119.914 0.021 0.000 2.287 273 V HA -0.182 3.975 4.120 0.061 0.000 0.248 273 V C 1.682 177.864 176.094 0.146 0.000 1.053 273 V CA 1.699 64.047 62.300 0.079 0.000 1.027 273 V CB -1.334 30.508 31.823 0.032 0.000 0.646 273 V HN 0.737 nan 8.190 nan 0.000 0.447 274 G N -0.134 108.679 108.800 0.022 0.000 2.509 274 G HA2 -0.285 3.712 3.960 0.061 0.000 0.259 274 G HA3 -0.285 3.712 3.960 0.061 0.000 0.259 274 G C -0.120 174.665 174.900 -0.193 0.000 1.169 274 G CA 0.458 45.500 45.100 -0.097 0.000 0.953 274 G HN 0.723 nan 8.290 nan 0.000 0.563 275 R N 0.433 120.656 120.500 -0.462 0.000 2.510 275 R HA 0.638 5.015 4.340 0.061 0.000 0.294 275 R C -1.045 174.904 176.300 -0.585 0.000 1.056 275 R CA -0.539 55.357 56.100 -0.340 0.000 0.918 275 R CB 0.617 30.799 30.300 -0.196 0.000 1.187 275 R HN 0.800 nan 8.270 nan 0.000 0.437 276 H N 1.043 120.122 119.070 0.015 0.000 2.851 276 H HA 0.460 5.053 4.556 0.060 0.000 0.372 276 H C -0.502 174.837 175.328 0.018 0.000 1.158 276 H CA -0.841 55.217 56.048 0.016 0.000 1.159 276 H CB 2.412 32.189 29.762 0.026 0.000 1.757 276 H HN 0.500 nan 8.280 nan 0.000 0.546 277 S N 0.804 116.579 115.700 0.125 0.000 2.669 277 S HA 0.255 4.761 4.470 0.061 0.000 0.270 277 S C 0.580 175.214 174.600 0.057 0.000 1.225 277 S CA -0.727 57.512 58.200 0.065 0.000 0.991 277 S CB 1.249 64.466 63.200 0.028 0.000 0.987 277 S HN 0.381 nan 8.310 nan 0.000 0.552 278 R N 1.289 121.801 120.500 0.019 0.000 2.490 278 R HA 0.188 4.564 4.340 0.061 0.000 0.280 278 R C -0.341 175.910 176.300 -0.081 0.000 1.077 278 R CA -0.124 55.961 56.100 -0.025 0.000 1.065 278 R CB 0.438 30.716 30.300 -0.038 0.000 1.003 278 R HN 0.462 nan 8.270 nan 0.000 0.470 279 K N 6.014 126.335 120.400 -0.131 0.000 2.281 279 K HA 0.317 4.674 4.320 0.061 0.000 0.272 279 K C -2.373 174.067 176.600 -0.267 0.000 1.048 279 K CA -1.942 54.233 56.287 -0.188 0.000 0.898 279 K CB 1.248 33.630 32.500 -0.197 0.000 1.128 279 K HN 0.314 nan 8.250 nan 0.000 0.460 280 P HA -0.077 nan 4.420 nan 0.000 0.265 280 P C -0.224 177.022 177.300 -0.091 0.000 1.187 280 P CA 0.011 62.994 63.100 -0.195 0.000 0.766 280 P CB 0.362 32.014 31.700 -0.079 0.000 0.820 281 W N 1.726 123.153 121.300 0.212 0.000 2.342 281 W HA -0.160 4.539 4.660 0.066 0.000 0.297 281 W C 1.883 178.598 176.519 0.326 0.000 1.213 281 W CA 0.254 57.812 57.345 0.354 0.000 1.251 281 W CB -0.790 28.846 29.460 0.293 0.000 1.136 281 W HN 0.325 nan 8.180 nan 0.000 0.526 282 L N 0.490 121.944 121.223 0.386 0.000 2.265 282 L HA -0.185 4.191 4.340 0.061 0.000 0.215 282 L C 2.166 179.107 176.870 0.118 0.000 1.117 282 L CA 0.864 55.864 54.840 0.266 0.000 0.782 282 L CB -0.847 41.313 42.059 0.170 0.000 0.914 282 L HN -0.055 nan 8.230 nan 0.000 0.441 283 K N 0.038 120.410 120.400 -0.046 0.000 2.442 283 K HA -0.073 4.283 4.320 0.061 0.000 0.198 283 K C 1.553 177.908 176.600 -0.408 0.000 1.042 283 K CA 1.128 57.252 56.287 -0.271 0.000 0.958 283 K CB -0.225 32.003 32.500 -0.452 0.000 0.766 283 K HN 0.286 nan 8.250 nan 0.000 0.474 284 F N -0.001 119.861 119.950 -0.146 0.000 2.776 284 F HA 0.221 4.785 4.527 0.061 0.000 0.300 284 F C 1.202 176.960 175.800 -0.070 0.000 1.116 284 F CA -0.281 57.513 58.000 -0.343 0.000 1.375 284 F CB -0.061 38.266 39.000 -1.120 0.000 1.109 284 F HN -0.088 nan 8.300 nan 0.000 0.585 285 M N 2.035 121.803 119.600 0.281 0.000 2.217 285 M HA 0.208 4.724 4.480 0.061 0.000 0.354 285 M C -0.598 175.806 176.300 0.173 0.000 1.225 285 M CA -0.004 55.487 55.300 0.319 0.000 1.137 285 M CB 0.376 33.136 32.600 0.267 0.000 1.576 285 M HN 0.260 nan 8.290 nan 0.000 0.461 286 N N 3.190 121.991 118.700 0.169 0.000 2.934 286 N HA 0.493 5.269 4.740 0.061 0.000 0.253 286 N C -0.169 175.407 175.510 0.109 0.000 1.466 286 N CA -0.280 52.836 53.050 0.110 0.000 0.858 286 N CB 0.557 39.099 38.487 0.091 0.000 1.459 286 N HN 0.529 nan 8.380 nan 0.000 0.532 287 A N -0.276 122.591 122.820 0.078 0.000 1.997 287 A HA -0.228 4.129 4.320 0.061 0.000 0.221 287 A C 1.056 178.694 177.584 0.089 0.000 1.172 287 A CA 2.275 54.355 52.037 0.070 0.000 0.645 287 A CB -1.184 17.842 19.000 0.042 0.000 0.813 287 A HN 0.793 nan 8.150 nan 0.000 0.454 288 D N -0.914 119.547 120.400 0.102 0.000 2.277 288 D HA -0.058 4.619 4.640 0.061 0.000 0.208 288 D C 1.195 177.631 176.300 0.226 0.000 0.962 288 D CA 1.276 55.350 54.000 0.123 0.000 0.865 288 D CB -0.052 40.807 40.800 0.098 0.000 0.939 288 D HN 0.803 nan 8.370 nan 0.000 0.510 289 N N -0.730 118.097 118.700 0.211 0.000 2.159 289 N HA -0.040 4.736 4.740 0.061 0.000 0.217 289 N C 1.100 176.672 175.510 0.104 0.000 1.223 289 N CA -0.103 53.039 53.050 0.153 0.000 0.896 289 N CB -0.300 38.258 38.487 0.118 0.000 1.064 289 N HN 0.005 nan 8.380 nan 0.000 0.518 290 Q N 1.000 120.911 119.800 0.184 0.000 2.197 290 Q HA -0.276 4.100 4.340 0.061 0.000 0.207 290 Q C 1.253 177.321 176.000 0.114 0.000 0.984 290 Q CA 2.048 57.928 55.803 0.128 0.000 0.869 290 Q CB -0.360 28.451 28.738 0.120 0.000 0.906 290 Q HN 0.886 nan 8.270 nan 0.000 0.426 291 H N -2.084 116.990 119.070 0.007 0.000 2.546 291 H HA 0.056 4.650 4.556 0.062 0.000 0.277 291 H C 1.333 176.653 175.328 -0.013 0.000 1.004 291 H CA 0.803 56.853 56.048 0.002 0.000 1.231 291 H CB 0.108 29.874 29.762 0.007 0.000 1.382 291 H HN 0.260 nan 8.280 nan 0.000 0.580 292 L N 0.471 121.422 121.223 -0.453 0.000 2.701 292 L HA 0.253 4.629 4.340 0.061 0.000 0.238 292 L C -0.163 176.526 176.870 -0.303 0.000 1.106 292 L CA -0.287 54.304 54.840 -0.415 0.000 0.898 292 L CB 1.080 42.796 42.059 -0.571 0.000 1.188 292 L HN 0.076 nan 8.230 nan 0.000 0.508 293 V N 1.316 121.085 119.914 -0.240 0.000 2.385 293 V HA 0.325 4.481 4.120 0.061 0.000 0.269 293 V C 0.281 176.319 176.094 -0.092 0.000 1.043 293 V CA -0.262 61.903 62.300 -0.225 0.000 0.906 293 V CB 0.898 32.645 31.823 -0.126 0.000 0.995 293 V HN 0.357 nan 8.190 nan 0.000 0.467 294 S N 4.479 120.130 115.700 -0.083 0.000 2.599 294 S HA 0.625 5.131 4.470 0.061 0.000 0.287 294 S C -2.322 172.278 174.600 -0.000 0.000 1.105 294 S CA -1.620 56.575 58.200 -0.008 0.000 0.899 294 S CB 2.361 65.581 63.200 0.033 0.000 1.100 294 S HN 0.337 nan 8.310 nan 0.000 0.482 295 P HA -0.074 nan 4.420 nan 0.000 0.218 295 P C 1.223 178.557 177.300 0.056 0.000 1.148 295 P CA 1.094 64.225 63.100 0.051 0.000 0.822 295 P CB 0.125 31.862 31.700 0.060 0.000 0.784 296 E N -0.645 119.604 120.200 0.081 0.000 2.150 296 E HA -0.093 4.293 4.350 0.061 0.000 0.193 296 E C 2.030 178.605 176.600 -0.043 0.000 0.985 296 E CA 1.230 57.716 56.400 0.143 0.000 0.814 296 E CB -0.697 29.142 29.700 0.232 0.000 0.752 296 E HN 0.171 nan 8.360 nan 0.000 0.466 297 A N 1.482 124.217 122.820 -0.141 0.000 1.898 297 A HA -0.132 4.225 4.320 0.061 0.000 0.216 297 A C 2.178 179.584 177.584 -0.298 0.000 1.181 297 A CA 0.885 52.668 52.037 -0.423 0.000 0.620 297 A CB -0.356 18.453 19.000 -0.318 0.000 0.819 297 A HN 0.107 nan 8.150 nan 0.000 0.442 298 I N 0.358 120.803 120.570 -0.209 0.000 2.226 298 I HA -0.199 4.008 4.170 0.061 0.000 0.245 298 I C 2.139 178.158 176.117 -0.164 0.000 1.100 298 I CA 2.122 63.308 61.300 -0.189 0.000 1.374 298 I CB -1.368 36.643 38.000 0.017 0.000 1.057 298 I HN 0.429 nan 8.210 nan 0.000 0.413 299 D N 0.493 120.866 120.400 -0.044 0.000 2.117 299 D HA -0.250 4.426 4.640 0.061 0.000 0.198 299 D C 2.163 178.436 176.300 -0.045 0.000 0.982 299 D CA 0.970 54.998 54.000 0.048 0.000 0.828 299 D CB -0.093 40.829 40.800 0.202 0.000 0.967 299 D HN 0.158 nan 8.370 nan 0.000 0.464 300 F N 0.868 120.524 119.950 -0.491 0.000 2.051 300 F HA -0.115 4.441 4.527 0.049 0.000 0.296 300 F C 1.993 177.496 175.800 -0.496 0.000 1.122 300 F CA 1.143 58.679 58.000 -0.774 0.000 1.201 300 F CB -1.066 37.190 39.000 -1.240 0.000 0.978 300 F HN 0.100 nan 8.300 nan 0.000 0.472 301 L N 1.030 121.868 121.223 -0.642 0.000 2.043 301 L HA -0.255 4.121 4.340 0.061 0.000 0.212 301 L C 1.990 178.431 176.870 -0.715 0.000 1.075 301 L CA 2.599 56.999 54.840 -0.732 0.000 0.752 301 L CB -1.414 40.195 42.059 -0.750 0.000 0.891 301 L HN 0.348 nan 8.230 nan 0.000 0.432 302 D N -0.803 119.274 120.400 -0.537 0.000 2.178 302 D HA -0.217 4.459 4.640 0.061 0.000 0.201 302 D C 1.933 178.199 176.300 -0.056 0.000 0.980 302 D CA 1.380 55.298 54.000 -0.137 0.000 0.842 302 D CB -0.006 40.875 40.800 0.136 0.000 0.948 302 D HN 0.394 nan 8.370 nan 0.000 0.472 303 K N -0.737 119.575 120.400 -0.146 0.000 2.459 303 K HA 0.113 4.470 4.320 0.061 0.000 0.193 303 K C 1.558 178.070 176.600 -0.146 0.000 1.030 303 K CA 0.147 56.388 56.287 -0.076 0.000 1.026 303 K CB 0.420 32.917 32.500 -0.006 0.000 0.809 303 K HN 0.266 nan 8.250 nan 0.000 0.504 304 L N -0.036 121.001 121.223 -0.310 0.000 2.349 304 L HA 0.105 4.481 4.340 0.061 0.000 0.200 304 L C 0.747 177.505 176.870 -0.186 0.000 1.064 304 L CA 0.192 54.848 54.840 -0.307 0.000 0.821 304 L CB 0.188 41.908 42.059 -0.566 0.000 1.027 304 L HN 0.062 nan 8.230 nan 0.000 0.476 305 L N 2.522 123.587 121.223 -0.264 0.000 2.423 305 L HA 0.187 4.563 4.340 0.061 0.000 0.249 305 L C -0.337 176.613 176.870 0.133 0.000 1.276 305 L CA -0.040 54.643 54.840 -0.262 0.000 1.199 305 L CB -0.431 41.416 42.059 -0.353 0.000 1.407 305 L HN 0.152 nan 8.230 nan 0.000 0.410 306 R N 0.606 121.273 120.500 0.278 0.000 2.562 306 R HA 0.214 4.590 4.340 0.061 0.000 0.298 306 R C 0.257 176.689 176.300 0.221 0.000 0.961 306 R CA -0.753 55.478 56.100 0.218 0.000 0.881 306 R CB 1.487 31.882 30.300 0.159 0.000 1.159 306 R HN 0.174 nan 8.270 nan 0.000 0.450 307 Y N 0.407 120.726 120.300 0.032 0.000 2.081 307 Y HA -0.231 4.356 4.550 0.061 0.000 0.280 307 Y C 1.206 176.683 175.900 -0.705 0.000 1.163 307 Y CA 1.592 59.426 58.100 -0.444 0.000 1.135 307 Y CB -0.083 38.076 38.460 -0.502 0.000 0.970 307 Y HN 0.465 nan 8.280 nan 0.000 0.498 308 D N 0.427 120.750 120.400 -0.127 0.000 2.363 308 D HA -0.072 4.604 4.640 0.061 0.000 0.263 308 D C 1.314 177.676 176.300 0.102 0.000 1.258 308 D CA 0.105 54.182 54.000 0.129 0.000 0.907 308 D CB 0.133 41.113 40.800 0.301 0.000 1.107 308 D HN 0.477 nan 8.370 nan 0.000 0.495 309 H N 2.925 122.066 119.070 0.117 0.000 2.457 309 H HA -0.141 4.451 4.556 0.059 0.000 0.297 309 H C 0.855 176.258 175.328 0.124 0.000 1.092 309 H CA 0.933 57.037 56.048 0.093 0.000 1.309 309 H CB -0.043 29.746 29.762 0.044 0.000 1.382 309 H HN 0.541 nan 8.280 nan 0.000 0.535 310 Q N 0.487 120.176 119.800 -0.184 0.000 2.369 310 Q HA -0.033 4.343 4.340 0.061 0.000 0.206 310 Q C 1.748 177.772 176.000 0.041 0.000 0.963 310 Q CA 0.617 56.397 55.803 -0.040 0.000 0.894 310 Q CB 0.250 28.962 28.738 -0.043 0.000 0.965 310 Q HN 0.661 nan 8.270 nan 0.000 0.475 311 E N 0.513 120.752 120.200 0.065 0.000 2.170 311 E HA -0.010 4.376 4.350 0.061 0.000 0.191 311 E C 0.102 176.753 176.600 0.085 0.000 0.981 311 E CA -0.059 56.391 56.400 0.083 0.000 0.830 311 E CB 0.379 30.142 29.700 0.104 0.000 0.775 311 E HN 0.225 nan 8.360 nan 0.000 0.470 312 R N 0.880 121.440 120.500 0.099 0.000 2.811 312 R HA 0.100 4.476 4.340 0.061 0.000 0.265 312 R C 0.199 176.543 176.300 0.073 0.000 1.026 312 R CA -0.093 56.059 56.100 0.087 0.000 1.142 312 R CB 0.384 30.755 30.300 0.118 0.000 1.027 312 R HN 0.039 nan 8.270 nan 0.000 0.465 313 L N 1.328 122.585 121.223 0.056 0.000 2.439 313 L HA 0.107 4.483 4.340 0.061 0.000 0.269 313 L C 1.007 177.929 176.870 0.087 0.000 1.179 313 L CA -0.155 54.733 54.840 0.079 0.000 0.828 313 L CB 0.635 42.758 42.059 0.106 0.000 1.106 313 L HN 0.774 nan 8.230 nan 0.000 0.467 314 T N -1.024 113.581 114.554 0.085 0.000 2.874 314 T HA 0.377 4.764 4.350 0.061 0.000 0.281 314 T C 1.111 175.875 174.700 0.107 0.000 0.994 314 T CA -0.249 61.903 62.100 0.087 0.000 1.015 314 T CB 1.582 70.466 68.868 0.027 0.000 1.028 314 T HN 0.635 nan 8.240 nan 0.000 0.523 315 A N 0.651 123.551 122.820 0.133 0.000 1.940 315 A HA -0.020 4.337 4.320 0.061 0.000 0.219 315 A C 2.134 179.734 177.584 0.027 0.000 1.176 315 A CA 1.563 53.642 52.037 0.071 0.000 0.631 315 A CB -1.033 17.984 19.000 0.028 0.000 0.814 315 A HN 0.815 nan 8.150 nan 0.000 0.446 316 L N -0.140 121.110 121.223 0.044 0.000 2.056 316 L HA -0.134 4.243 4.340 0.061 0.000 0.207 316 L C 2.288 179.185 176.870 0.045 0.000 1.078 316 L CA 2.273 57.128 54.840 0.025 0.000 0.749 316 L CB -0.478 41.597 42.059 0.026 0.000 0.901 316 L HN 0.507 nan 8.230 nan 0.000 0.433 317 E N -0.554 119.687 120.200 0.068 0.000 2.077 317 E HA -0.223 4.163 4.350 0.061 0.000 0.193 317 E C 2.186 178.896 176.600 0.182 0.000 0.989 317 E CA 1.062 57.526 56.400 0.107 0.000 0.800 317 E CB -0.324 29.439 29.700 0.105 0.000 0.746 317 E HN 0.641 nan 8.360 nan 0.000 0.452 318 A N 1.343 124.292 122.820 0.215 0.000 1.883 318 A HA -0.225 4.131 4.320 0.061 0.000 0.217 318 A C 2.169 179.910 177.584 0.260 0.000 1.186 318 A CA 1.606 53.867 52.037 0.375 0.000 0.624 318 A CB -0.560 18.675 19.000 0.392 0.000 0.822 318 A HN 0.166 nan 8.150 nan 0.000 0.444 319 M N -0.062 119.573 119.600 0.059 0.000 2.346 319 M HA -0.120 4.396 4.480 0.061 0.000 0.263 319 M C 1.929 178.376 176.300 0.244 0.000 1.064 319 M CA 1.770 57.068 55.300 -0.005 0.000 1.083 319 M CB -0.442 32.049 32.600 -0.181 0.000 1.399 319 M HN 0.702 nan 8.290 nan 0.000 0.435 320 T N -3.835 110.840 114.554 0.203 0.000 3.086 320 T HA 0.010 4.397 4.350 0.061 0.000 0.250 320 T C 0.643 175.447 174.700 0.174 0.000 1.074 320 T CA -0.266 61.936 62.100 0.169 0.000 0.988 320 T CB -0.389 68.539 68.868 0.100 0.000 0.988 320 T HN 0.298 nan 8.240 nan 0.000 0.530 321 H N 2.912 122.084 119.070 0.171 0.000 2.928 321 H HA 0.118 4.704 4.556 0.049 0.000 0.338 321 H C -1.864 173.480 175.328 0.027 0.000 1.047 321 H CA -1.420 54.682 56.048 0.090 0.000 1.435 321 H CB 1.487 31.268 29.762 0.030 0.000 1.428 321 H HN -0.008 nan 8.280 nan 0.000 0.590 322 P HA -0.187 nan 4.420 nan 0.000 0.220 322 P C 1.123 178.443 177.300 0.034 0.000 1.144 322 P CA 1.039 64.101 63.100 -0.063 0.000 0.800 322 P CB -0.257 31.357 31.700 -0.144 0.000 0.772 323 Y N -0.288 120.046 120.300 0.058 0.000 2.241 323 Y HA -0.179 4.400 4.550 0.048 0.000 0.286 323 Y C 1.312 176.883 175.900 -0.549 0.000 1.166 323 Y CA 1.495 59.377 58.100 -0.363 0.000 1.203 323 Y CB -0.842 37.111 38.460 -0.845 0.000 0.977 323 Y HN -0.113 nan 8.280 nan 0.000 0.529 324 F N 0.433 120.231 119.950 -0.255 0.000 2.693 324 F HA 0.109 4.658 4.527 0.036 0.000 0.303 324 F C 2.275 177.877 175.800 -0.330 0.000 1.097 324 F CA 0.220 57.973 58.000 -0.412 0.000 1.330 324 F CB -0.744 38.031 39.000 -0.375 0.000 1.067 324 F HN 0.138 nan 8.300 nan 0.000 0.565 325 Q N 1.402 121.151 119.800 -0.087 0.000 2.082 325 Q HA -0.348 4.028 4.340 0.061 0.000 0.211 325 Q C 2.035 177.990 176.000 -0.075 0.000 1.002 325 Q CA 2.481 58.242 55.803 -0.069 0.000 0.868 325 Q CB -0.409 28.295 28.738 -0.058 0.000 0.931 325 Q HN 0.592 nan 8.270 nan 0.000 0.414 326 Q N -0.334 119.433 119.800 -0.055 0.000 2.230 326 Q HA -0.082 4.295 4.340 0.061 0.000 0.202 326 Q C 2.127 178.146 176.000 0.030 0.000 0.963 326 Q CA 1.193 56.993 55.803 -0.006 0.000 0.866 326 Q CB 0.235 28.991 28.738 0.030 0.000 0.931 326 Q HN 0.386 nan 8.270 nan 0.000 0.452 327 V N 1.030 120.930 119.914 -0.023 0.000 2.307 327 V HA -0.258 3.899 4.120 0.061 0.000 0.245 327 V C 2.343 178.284 176.094 -0.254 0.000 1.045 327 V CA 2.018 64.242 62.300 -0.128 0.000 1.024 327 V CB -0.569 31.006 31.823 -0.414 0.000 0.651 327 V HN 0.351 nan 8.190 nan 0.000 0.449 328 R N 0.303 120.595 120.500 -0.347 0.000 2.081 328 R HA -0.102 4.274 4.340 0.061 0.000 0.235 328 R C 2.489 178.731 176.300 -0.097 0.000 1.131 328 R CA 1.455 57.411 56.100 -0.240 0.000 0.960 328 R CB -0.694 29.508 30.300 -0.164 0.000 0.856 328 R HN 0.525 nan 8.270 nan 0.000 0.436 329 A N 1.603 124.378 122.820 -0.075 0.000 1.883 329 A HA -0.165 4.191 4.320 0.061 0.000 0.217 329 A C 2.426 179.990 177.584 -0.033 0.000 1.186 329 A CA 1.834 53.844 52.037 -0.045 0.000 0.624 329 A CB -0.722 18.251 19.000 -0.044 0.000 0.822 329 A HN 0.409 nan 8.150 nan 0.000 0.444 330 A N -0.452 122.353 122.820 -0.024 0.000 1.978 330 A HA -0.083 4.273 4.320 0.061 0.000 0.220 330 A C 1.285 178.871 177.584 0.003 0.000 1.170 330 A CA 1.271 53.306 52.037 -0.004 0.000 0.636 330 A CB -0.295 18.732 19.000 0.045 0.000 0.810 330 A HN 0.691 nan 8.150 nan 0.000 0.448 331 E N 0.000 120.199 120.200 -0.002 0.000 2.725 331 E HA 0.000 4.386 4.350 0.061 0.000 0.291 331 E CA 0.000 56.408 56.400 0.014 0.000 0.976 331 E CB 0.000 29.717 29.700 0.029 0.000 0.812 331 E HN 0.000 nan 8.360 nan 0.000 0.440