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 1daw_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 VRAAENS 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 0.000 174.745 174.600 0.241 0.000 1.055 7 S CA 0.000 58.388 58.200 0.313 0.000 1.107 7 S CB 0.000 63.463 63.200 0.439 0.000 0.593 8 K N 1.617 122.158 120.400 0.235 0.000 2.480 8 K HA 0.743 5.099 4.320 0.060 0.000 0.258 8 K C -0.457 176.256 176.600 0.188 0.000 0.990 8 K CA -0.986 55.444 56.287 0.238 0.000 0.857 8 K CB 1.982 34.601 32.500 0.198 0.000 1.384 8 K HN 0.754 nan 8.250 nan 0.000 0.446 9 A N 1.138 124.044 122.820 0.142 0.000 2.425 9 A HA 0.168 4.524 4.320 0.060 0.000 0.249 9 A C 0.761 178.382 177.584 0.062 0.000 1.084 9 A CA -0.032 51.992 52.037 -0.022 0.000 0.781 9 A CB 0.175 18.968 19.000 -0.346 0.000 1.019 9 A HN 0.755 nan 8.150 nan 0.000 0.490 10 R N 0.500 121.029 120.500 0.048 0.000 2.240 10 R HA 0.100 4.476 4.340 0.060 0.000 0.203 10 R C 0.343 176.629 176.300 -0.022 0.000 1.011 10 R CA 1.157 57.273 56.100 0.027 0.000 1.007 10 R CB -0.200 30.114 30.300 0.024 0.000 0.911 10 R HN 0.724 nan 8.270 nan 0.000 0.468 11 V N -4.877 115.006 119.914 -0.050 0.000 3.078 11 V HA 0.324 4.480 4.120 0.060 0.000 0.311 11 V C -0.741 175.281 176.094 -0.120 0.000 1.138 11 V CA -1.368 60.793 62.300 -0.231 0.000 1.007 11 V CB 1.392 32.897 31.823 -0.530 0.000 1.045 11 V HN 0.356 nan 8.190 nan 0.000 0.432 12 Y N 0.415 120.731 120.300 0.027 0.000 3.396 12 Y HA -0.261 4.324 4.550 0.057 0.000 0.214 12 Y C 1.600 177.656 175.900 0.259 0.000 1.203 12 Y CA 0.835 58.962 58.100 0.045 0.000 1.401 12 Y CB -2.056 36.280 38.460 -0.207 0.000 1.409 12 Y HN 1.056 nan 8.280 nan 0.000 0.594 13 A N 0.072 123.094 122.820 0.337 0.000 1.968 13 A HA -0.113 4.243 4.320 0.060 0.000 0.217 13 A C 1.907 179.697 177.584 0.344 0.000 1.169 13 A CA 1.461 53.750 52.037 0.420 0.000 0.638 13 A CB -0.209 18.969 19.000 0.296 0.000 0.812 13 A HN 0.499 nan 8.150 nan 0.000 0.446 14 D N -0.651 119.889 120.400 0.233 0.000 2.349 14 D HA 0.078 4.754 4.640 0.060 0.000 0.214 14 D C 1.296 177.681 176.300 0.140 0.000 1.063 14 D CA 0.522 54.616 54.000 0.155 0.000 0.847 14 D CB -0.623 40.244 40.800 0.112 0.000 0.933 14 D HN 0.154 nan 8.370 nan 0.000 0.513 15 V N 1.121 121.144 119.914 0.181 0.000 2.252 15 V HA -0.310 3.846 4.120 0.060 0.000 0.249 15 V C 2.182 178.335 176.094 0.099 0.000 1.056 15 V CA 2.020 64.391 62.300 0.118 0.000 1.022 15 V CB -0.620 31.274 31.823 0.118 0.000 0.641 15 V HN 0.274 nan 8.190 nan 0.000 0.445 16 N N 0.024 118.791 118.700 0.112 0.000 2.171 16 N HA -0.092 4.684 4.740 0.060 0.000 0.184 16 N C 1.863 177.421 175.510 0.080 0.000 1.021 16 N CA 1.357 54.463 53.050 0.093 0.000 0.854 16 N CB -0.598 37.750 38.487 -0.233 0.000 0.994 16 N HN 0.351 nan 8.380 nan 0.000 0.426 17 V N 2.361 122.290 119.914 0.025 0.000 2.233 17 V HA -0.252 3.904 4.120 0.060 0.000 0.252 17 V C 2.221 178.388 176.094 0.122 0.000 1.063 17 V CA 1.628 63.966 62.300 0.063 0.000 1.032 17 V CB -0.717 31.139 31.823 0.054 0.000 0.645 17 V HN 0.286 nan 8.190 nan 0.000 0.446 18 L N -1.287 119.999 121.223 0.105 0.000 2.552 18 L HA 0.047 4.423 4.340 0.060 0.000 0.227 18 L C 1.305 178.235 176.870 0.101 0.000 1.146 18 L CA 0.494 55.389 54.840 0.092 0.000 0.858 18 L CB -0.427 41.669 42.059 0.062 0.000 0.969 18 L HN 0.249 nan 8.230 nan 0.000 0.451 19 R N 0.039 120.629 120.500 0.150 0.000 2.596 19 R HA 0.385 4.761 4.340 0.060 0.000 0.267 19 R C -2.254 174.186 176.300 0.234 0.000 1.026 19 R CA -1.898 54.281 56.100 0.132 0.000 1.087 19 R CB 0.383 30.691 30.300 0.013 0.000 1.132 19 R HN -0.198 nan 8.270 nan 0.000 0.531 20 P HA -0.050 nan 4.420 nan 0.000 0.267 20 P C -0.043 177.194 177.300 -0.104 0.000 1.200 20 P CA 0.009 63.137 63.100 0.047 0.000 0.772 20 P CB 0.611 32.311 31.700 0.000 0.000 0.855 21 K N 2.579 122.809 120.400 -0.284 0.000 2.113 21 K HA -0.235 4.121 4.320 0.060 0.000 0.208 21 K C 1.629 177.572 176.600 -1.095 0.000 1.047 21 K CA 1.926 57.612 56.287 -1.001 0.000 0.928 21 K CB -0.022 32.083 32.500 -0.659 0.000 0.716 21 K HN 0.585 nan 8.250 nan 0.000 0.446 22 E N -0.664 119.225 120.200 -0.518 0.000 2.153 22 E HA -0.268 4.118 4.350 0.060 0.000 0.194 22 E C 1.948 178.385 176.600 -0.271 0.000 0.988 22 E CA 1.098 57.285 56.400 -0.355 0.000 0.811 22 E CB -0.704 28.889 29.700 -0.179 0.000 0.746 22 E HN 0.433 nan 8.360 nan 0.000 0.466 23 Y N 2.219 122.351 120.300 -0.279 0.000 2.081 23 Y HA -0.254 4.332 4.550 0.060 0.000 0.280 23 Y C 1.916 177.775 175.900 -0.069 0.000 1.163 23 Y CA 2.308 60.376 58.100 -0.054 0.000 1.135 23 Y CB -0.311 38.221 38.460 0.121 0.000 0.970 23 Y HN 0.363 nan 8.280 nan 0.000 0.498 24 W N -1.093 120.080 121.300 -0.212 0.000 3.177 24 W HA 0.244 4.940 4.660 0.060 0.000 0.309 24 W C -0.083 175.981 176.519 -0.758 0.000 1.224 24 W CA 0.222 56.978 57.345 -0.982 0.000 1.718 24 W CB -0.520 28.660 29.460 -0.466 0.000 1.078 24 W HN 0.061 nan 8.180 nan 0.000 0.618 25 D N 2.324 122.337 120.400 -0.646 0.000 2.551 25 D HA -0.009 4.667 4.640 0.060 0.000 0.223 25 D C 1.129 177.232 176.300 -0.328 0.000 1.144 25 D CA -0.454 53.239 54.000 -0.511 0.000 1.025 25 D CB -0.566 39.825 40.800 -0.681 0.000 1.085 25 D HN 0.283 nan 8.370 nan 0.000 0.506 26 Y N 0.461 120.655 120.300 -0.176 0.000 2.509 26 Y HA 0.062 4.648 4.550 0.060 0.000 0.293 26 Y C 1.383 177.265 175.900 -0.031 0.000 1.133 26 Y CA 0.425 58.489 58.100 -0.061 0.000 1.283 26 Y CB -0.382 38.126 38.460 0.081 0.000 1.001 26 Y HN 0.108 nan 8.280 nan 0.000 0.555 27 E N 1.532 121.484 120.200 -0.414 0.000 2.268 27 E HA -0.023 4.363 4.350 0.060 0.000 0.195 27 E C 1.945 178.487 176.600 -0.097 0.000 0.995 27 E CA 0.953 57.249 56.400 -0.174 0.000 0.836 27 E CB -0.195 29.401 29.700 -0.173 0.000 0.763 27 E HN 0.592 nan 8.360 nan 0.000 0.491 28 A N 0.773 123.513 122.820 -0.133 0.000 2.259 28 A HA 0.122 4.478 4.320 0.060 0.000 0.208 28 A C 0.733 178.274 177.584 -0.072 0.000 1.201 28 A CA -0.313 51.661 52.037 -0.105 0.000 0.824 28 A CB -0.387 18.523 19.000 -0.149 0.000 0.838 28 A HN 0.218 nan 8.150 nan 0.000 0.485 29 L N -0.165 121.036 121.223 -0.038 0.000 2.506 29 L HA 0.216 4.592 4.340 0.060 0.000 0.281 29 L C 0.077 176.917 176.870 -0.050 0.000 1.228 29 L CA 1.232 56.049 54.840 -0.038 0.000 0.850 29 L CB 0.699 42.755 42.059 -0.006 0.000 1.110 29 L HN 0.052 nan 8.230 nan 0.000 0.496 30 T N 4.269 118.777 114.554 -0.076 0.000 2.991 30 T HA 0.368 4.754 4.350 0.060 0.000 0.347 30 T C -0.656 173.944 174.700 -0.167 0.000 1.122 30 T CA -0.419 61.631 62.100 -0.084 0.000 1.062 30 T CB 0.472 69.308 68.868 -0.053 0.000 1.043 30 T HN 0.381 nan 8.240 nan 0.000 0.491 31 V N 4.921 124.666 119.914 -0.283 0.000 2.655 31 V HA 0.146 4.302 4.120 0.060 0.000 0.300 31 V C 0.458 176.199 176.094 -0.588 0.000 1.044 31 V CA -0.101 61.842 62.300 -0.596 0.000 1.095 31 V CB 0.740 31.834 31.823 -1.216 0.000 0.952 31 V HN 0.694 nan 8.190 nan 0.000 0.485 32 Q N 3.986 123.506 119.800 -0.467 0.000 2.560 32 Q HA 0.222 4.598 4.340 0.060 0.000 0.238 32 Q C -0.827 175.064 176.000 -0.183 0.000 1.079 32 Q CA -0.214 55.450 55.803 -0.231 0.000 0.866 32 Q CB 0.756 29.424 28.738 -0.115 0.000 1.153 32 Q HN 0.750 nan 8.270 nan 0.000 0.530 33 W N 1.291 122.596 121.300 0.009 0.000 2.231 33 W HA 0.256 4.953 4.660 0.061 0.000 0.341 33 W C 1.293 177.828 176.519 0.025 0.000 1.298 33 W CA 0.032 57.386 57.345 0.016 0.000 1.266 33 W CB 0.376 29.846 29.460 0.017 0.000 1.172 33 W HN 0.509 nan 8.180 nan 0.000 0.568 34 G N 0.835 109.806 108.800 0.286 0.000 2.531 34 G HA2 0.351 4.347 3.960 0.060 0.000 0.281 34 G HA3 0.351 4.347 3.960 0.060 0.000 0.281 34 G C -1.186 173.833 174.900 0.197 0.000 1.382 34 G CA -0.736 44.487 45.100 0.205 0.000 1.045 34 G HN 0.375 nan 8.290 nan 0.000 0.533 35 E N 0.043 120.333 120.200 0.151 0.000 2.044 35 E HA 0.119 4.505 4.350 0.060 0.000 0.282 35 E C 1.635 178.299 176.600 0.106 0.000 1.031 35 E CA -0.451 56.002 56.400 0.089 0.000 0.824 35 E CB 1.115 30.826 29.700 0.018 0.000 1.076 35 E HN 0.471 nan 8.360 nan 0.000 0.395 36 Q N 3.875 123.738 119.800 0.106 0.000 2.152 36 Q HA -0.258 4.118 4.340 0.060 0.000 0.206 36 Q C 0.085 176.128 176.000 0.071 0.000 0.985 36 Q CA 1.868 57.741 55.803 0.117 0.000 0.863 36 Q CB -0.007 28.772 28.738 0.068 0.000 0.904 36 Q HN 0.515 nan 8.270 nan 0.000 0.422 37 D N 1.367 121.770 120.400 0.005 0.000 2.264 37 D HA -0.099 4.577 4.640 0.060 0.000 0.208 37 D C 1.136 177.362 176.300 -0.124 0.000 0.966 37 D CA 0.933 54.910 54.000 -0.038 0.000 0.864 37 D CB -0.194 40.582 40.800 -0.041 0.000 0.933 37 D HN 0.351 nan 8.370 nan 0.000 0.499 38 D N -0.361 119.876 120.400 -0.270 0.000 2.218 38 D HA -0.124 4.553 4.640 0.060 0.000 0.204 38 D C 0.042 175.915 176.300 -0.712 0.000 0.976 38 D CA 0.811 54.467 54.000 -0.574 0.000 0.853 38 D CB -0.007 40.187 40.800 -1.010 0.000 0.939 38 D HN 0.335 nan 8.370 nan 0.000 0.481 39 Y N 0.753 121.064 120.300 0.018 0.000 2.328 39 Y HA 0.411 4.997 4.550 0.061 0.000 0.337 39 Y C 0.360 176.264 175.900 0.007 0.000 0.966 39 Y CA -0.797 57.316 58.100 0.021 0.000 1.136 39 Y CB 1.126 39.608 38.460 0.037 0.000 1.170 39 Y HN -0.301 nan 8.280 nan 0.000 0.470 40 E N 2.071 122.340 120.200 0.114 0.000 2.183 40 E HA 0.414 4.800 4.350 0.060 0.000 0.271 40 E C -1.023 175.608 176.600 0.051 0.000 0.919 40 E CA -1.111 55.320 56.400 0.052 0.000 0.781 40 E CB 2.671 32.379 29.700 0.014 0.000 1.140 40 E HN 0.318 nan 8.360 nan 0.000 0.402 41 V N 3.902 123.809 119.914 -0.011 0.000 2.450 41 V HA -0.069 4.087 4.120 0.060 0.000 0.281 41 V C 0.873 176.975 176.094 0.012 0.000 1.019 41 V CA 0.542 62.816 62.300 -0.043 0.000 1.062 41 V CB 0.845 32.492 31.823 -0.293 0.000 0.979 41 V HN 0.633 nan 8.190 nan 0.000 0.477 42 V N 5.850 125.813 119.914 0.082 0.000 2.922 42 V HA 0.228 4.385 4.120 0.060 0.000 0.242 42 V C 0.548 176.715 176.094 0.122 0.000 1.094 42 V CA 0.855 63.202 62.300 0.078 0.000 1.106 42 V CB -0.034 31.821 31.823 0.054 0.000 0.799 42 V HN 1.042 nan 8.190 nan 0.000 0.474 43 R N -0.408 120.221 120.500 0.215 0.000 2.736 43 R HA 0.352 4.728 4.340 0.060 0.000 0.250 43 R C -0.938 175.533 176.300 0.285 0.000 1.098 43 R CA -0.718 55.520 56.100 0.230 0.000 0.978 43 R CB 0.850 31.228 30.300 0.130 0.000 1.263 43 R HN -0.029 nan 8.270 nan 0.000 0.460 44 K N 1.619 122.165 120.400 0.244 0.000 2.451 44 K HA 0.092 4.448 4.320 0.060 0.000 0.280 44 K C 0.755 177.291 176.600 -0.105 0.000 1.020 44 K CA 0.353 56.562 56.287 -0.131 0.000 1.008 44 K CB 0.967 33.364 32.500 -0.173 0.000 0.917 44 K HN 0.591 nan 8.250 nan 0.000 0.478 45 V N 0.448 120.262 119.914 -0.166 0.000 3.612 45 V HA 0.470 4.626 4.120 0.060 0.000 0.268 45 V C 0.493 176.521 176.094 -0.109 0.000 1.365 45 V CA 0.564 62.822 62.300 -0.070 0.000 1.044 45 V CB 0.329 32.162 31.823 0.016 0.000 0.820 45 V HN 0.787 nan 8.190 nan 0.000 0.444 46 G N 0.710 109.399 108.800 -0.186 0.000 2.495 46 G HA2 0.684 4.680 3.960 0.060 0.000 0.294 46 G HA3 0.684 4.680 3.960 0.060 0.000 0.294 46 G C -1.445 173.341 174.900 -0.190 0.000 1.397 46 G CA -0.257 44.746 45.100 -0.160 0.000 0.790 46 G HN 0.630 nan 8.290 nan 0.000 0.486 47 R N -1.044 119.369 120.500 -0.145 0.000 2.826 47 R HA 0.851 5.227 4.340 0.060 0.000 0.269 47 R C -0.552 175.696 176.300 -0.087 0.000 1.031 47 R CA -0.047 55.986 56.100 -0.112 0.000 0.900 47 R CB 0.923 31.158 30.300 -0.109 0.000 1.318 47 R HN 2.128 nan 8.270 nan 0.000 0.447 48 G N -0.015 108.749 108.800 -0.060 0.000 2.608 48 G HA2 0.390 4.386 3.960 0.060 0.000 0.291 48 G HA3 0.390 4.386 3.960 0.060 0.000 0.291 48 G C -0.718 174.097 174.900 -0.143 0.000 1.425 48 G CA -0.708 44.346 45.100 -0.077 0.000 0.787 48 G HN 0.371 nan 8.290 nan 0.000 0.484 49 K N -0.790 119.403 120.400 -0.345 0.000 2.360 49 K HA 0.054 4.410 4.320 0.060 0.000 0.201 49 K C 1.379 177.774 176.600 -0.341 0.000 1.046 49 K CA 1.464 57.492 56.287 -0.432 0.000 0.945 49 K CB -0.211 31.849 32.500 -0.733 0.000 0.750 49 K HN 0.594 nan 8.250 nan 0.000 0.464 50 Y N -0.980 119.332 120.300 0.021 0.000 2.509 50 Y HA 0.102 4.688 4.550 0.060 0.000 0.270 50 Y C 0.922 176.851 175.900 0.049 0.000 1.103 50 Y CA -0.211 57.910 58.100 0.035 0.000 1.278 50 Y CB 0.726 39.203 38.460 0.029 0.000 1.087 50 Y HN -0.001 nan 8.280 nan 0.000 0.542 51 S N -0.827 114.975 115.700 0.170 0.000 2.661 51 S HA 0.450 4.957 4.470 0.060 0.000 0.268 51 S C -1.482 173.162 174.600 0.074 0.000 1.162 51 S CA -1.144 57.139 58.200 0.138 0.000 0.817 51 S CB 2.313 65.609 63.200 0.161 0.000 1.141 51 S HN 0.112 nan 8.310 nan 0.000 0.477 52 E N 0.226 120.482 120.200 0.094 0.000 2.224 52 E HA 0.643 5.029 4.350 0.060 0.000 0.265 52 E C -1.605 174.982 176.600 -0.021 0.000 0.878 52 E CA -0.909 55.485 56.400 -0.009 0.000 0.759 52 E CB 2.268 32.052 29.700 0.142 0.000 1.164 52 E HN 0.488 nan 8.360 nan 0.000 0.414 53 V N 3.974 123.709 119.914 -0.298 0.000 2.487 53 V HA 0.516 4.672 4.120 0.060 0.000 0.298 53 V C -0.952 174.874 176.094 -0.447 0.000 1.028 53 V CA -0.730 61.478 62.300 -0.152 0.000 0.860 53 V CB 0.620 32.406 31.823 -0.062 0.000 0.991 53 V HN 0.541 nan 8.190 nan 0.000 0.427 54 F N 1.330 121.345 119.950 0.107 0.000 2.563 54 F HA 0.471 5.034 4.527 0.060 0.000 0.316 54 F C 0.337 176.221 175.800 0.141 0.000 1.076 54 F CA -0.768 57.296 58.000 0.106 0.000 0.921 54 F CB 1.824 40.878 39.000 0.091 0.000 1.209 54 F HN 0.509 nan 8.300 nan 0.000 0.462 55 E N 1.436 121.820 120.200 0.306 0.000 2.324 55 E HA 0.478 4.864 4.350 0.060 0.000 0.271 55 E C -0.126 176.604 176.600 0.217 0.000 1.028 55 E CA -0.103 56.461 56.400 0.273 0.000 0.890 55 E CB 0.739 30.560 29.700 0.201 0.000 1.004 55 E HN 0.824 nan 8.360 nan 0.000 0.431 56 G N 3.833 112.744 108.800 0.184 0.000 3.016 56 G HA2 0.597 4.594 3.960 0.060 0.000 0.270 56 G HA3 0.597 4.594 3.960 0.060 0.000 0.270 56 G C -1.186 173.771 174.900 0.095 0.000 1.352 56 G CA -0.762 44.427 45.100 0.148 0.000 1.060 56 G HN 0.622 nan 8.290 nan 0.000 0.538 57 I N -0.131 120.506 120.570 0.111 0.000 2.619 57 I HA 0.360 4.566 4.170 0.060 0.000 0.292 57 I C -1.053 175.145 176.117 0.135 0.000 1.100 57 I CA -0.885 60.464 61.300 0.081 0.000 1.043 57 I CB 2.118 40.136 38.000 0.031 0.000 1.239 57 I HN 0.598 nan 8.210 nan 0.000 0.420 58 N N 5.429 124.215 118.700 0.143 0.000 2.401 58 N HA 0.161 4.937 4.740 0.060 0.000 0.255 58 N C 1.192 176.695 175.510 -0.013 0.000 1.110 58 N CA -0.405 52.713 53.050 0.113 0.000 0.949 58 N CB 1.364 39.958 38.487 0.179 0.000 1.110 58 N HN 0.552 nan 8.380 nan 0.000 0.490 59 V N 1.864 121.722 119.914 -0.092 0.000 2.490 59 V HA -0.162 3.994 4.120 0.060 0.000 0.250 59 V C 1.436 177.490 176.094 -0.067 0.000 1.061 59 V CA 1.323 63.578 62.300 -0.075 0.000 1.064 59 V CB -0.510 31.259 31.823 -0.089 0.000 0.670 59 V HN 0.714 nan 8.190 nan 0.000 0.461 60 N N 2.515 121.161 118.700 -0.091 0.000 2.331 60 N HA -0.090 4.686 4.740 0.060 0.000 0.180 60 N C 1.191 176.687 175.510 -0.024 0.000 1.019 60 N CA 1.831 54.846 53.050 -0.058 0.000 0.881 60 N CB -0.271 38.177 38.487 -0.066 0.000 0.972 60 N HN 0.925 nan 8.380 nan 0.000 0.435 61 N N -1.221 117.475 118.700 -0.007 0.000 2.118 61 N HA 0.082 4.859 4.740 0.060 0.000 0.226 61 N C -0.015 175.503 175.510 0.013 0.000 1.305 61 N CA -0.214 52.841 53.050 0.009 0.000 0.890 61 N CB -0.005 38.498 38.487 0.025 0.000 1.118 61 N HN -0.165 nan 8.380 nan 0.000 0.511 62 N N 0.024 118.730 118.700 0.010 0.000 2.909 62 N HA -0.165 4.611 4.740 0.060 0.000 0.242 62 N C -1.200 174.320 175.510 0.017 0.000 0.975 62 N CA 0.981 54.037 53.050 0.010 0.000 0.921 62 N CB -0.743 37.747 38.487 0.004 0.000 1.112 62 N HN 0.659 nan 8.380 nan 0.000 0.581 63 E N 1.119 121.340 120.200 0.035 0.000 2.319 63 E HA 0.225 4.611 4.350 0.060 0.000 0.268 63 E C 0.217 176.837 176.600 0.034 0.000 1.050 63 E CA -0.472 55.950 56.400 0.038 0.000 0.878 63 E CB 1.036 30.775 29.700 0.064 0.000 1.066 63 E HN 0.057 nan 8.360 nan 0.000 0.406 64 K N 0.965 121.354 120.400 -0.019 0.000 2.319 64 K HA 0.200 4.556 4.320 0.060 0.000 0.265 64 K C 0.100 176.747 176.600 0.078 0.000 1.000 64 K CA -0.202 56.027 56.287 -0.097 0.000 0.943 64 K CB 0.293 32.498 32.500 -0.493 0.000 0.950 64 K HN 0.672 nan 8.250 nan 0.000 0.485 65 C N -0.383 118.995 119.300 0.129 0.000 3.340 65 C HA 0.665 5.161 4.460 0.060 0.000 0.333 65 C C -0.866 174.305 174.990 0.301 0.000 1.464 65 C CA -1.172 57.984 59.018 0.231 0.000 1.337 65 C CB 0.744 28.587 27.740 0.173 0.000 1.740 65 C HN 0.638 nan 8.230 nan 0.000 0.450 66 I N 1.536 122.278 120.570 0.288 0.000 2.474 66 I HA 0.518 4.724 4.170 0.060 0.000 0.294 66 I C -0.587 175.689 176.117 0.266 0.000 1.005 66 I CA -0.661 60.829 61.300 0.317 0.000 1.113 66 I CB 1.641 39.833 38.000 0.320 0.000 1.289 66 I HN 0.671 nan 8.210 nan 0.000 0.436 67 I N 5.770 126.508 120.570 0.281 0.000 2.389 67 I HA 0.285 4.491 4.170 0.060 0.000 0.288 67 I C 0.066 176.376 176.117 0.322 0.000 0.999 67 I CA -0.609 60.833 61.300 0.238 0.000 1.129 67 I CB 1.590 39.717 38.000 0.211 0.000 1.288 67 I HN 0.403 nan 8.210 nan 0.000 0.444 68 K N 8.228 128.803 120.400 0.291 0.000 2.347 68 K HA 0.496 4.853 4.320 0.060 0.000 0.262 68 K C -0.796 175.950 176.600 0.244 0.000 1.052 68 K CA -0.459 56.009 56.287 0.302 0.000 0.946 68 K CB 0.588 33.347 32.500 0.432 0.000 1.220 68 K HN 0.574 nan 8.250 nan 0.000 0.450 69 I N 5.930 126.662 120.570 0.270 0.000 2.322 69 I HA 0.075 4.281 4.170 0.060 0.000 0.292 69 I C -0.299 175.934 176.117 0.194 0.000 1.060 69 I CA -0.810 60.626 61.300 0.227 0.000 1.309 69 I CB 0.416 38.577 38.000 0.269 0.000 1.415 69 I HN 0.379 nan 8.210 nan 0.000 0.492 70 L N 8.015 129.339 121.223 0.168 0.000 2.371 70 L HA 0.272 4.648 4.340 0.060 0.000 0.272 70 L C 0.559 177.513 176.870 0.141 0.000 1.124 70 L CA 0.216 55.151 54.840 0.157 0.000 0.816 70 L CB 0.215 42.362 42.059 0.147 0.000 1.129 70 L HN 0.462 nan 8.230 nan 0.000 0.448 71 K N 2.971 123.459 120.400 0.147 0.000 2.090 71 K HA 0.442 4.798 4.320 0.060 0.000 0.249 71 K C -2.262 174.411 176.600 0.123 0.000 0.995 71 K CA -1.729 54.635 56.287 0.129 0.000 0.914 71 K CB 0.382 32.961 32.500 0.131 0.000 1.057 71 K HN 0.313 nan 8.250 nan 0.000 0.462 72 P HA 0.009 nan 4.420 nan 0.000 0.266 72 P C -0.911 176.451 177.300 0.103 0.000 1.215 72 P CA -0.160 62.995 63.100 0.091 0.000 0.763 72 P CB 0.450 32.194 31.700 0.073 0.000 0.806 73 V N 0.028 120.001 119.914 0.097 0.000 3.206 73 V HA 0.542 4.698 4.120 0.060 0.000 0.305 73 V C -0.194 175.948 176.094 0.079 0.000 1.257 73 V CA -1.464 60.893 62.300 0.095 0.000 1.057 73 V CB 1.835 33.710 31.823 0.088 0.000 1.075 73 V HN 0.208 nan 8.190 nan 0.000 0.443 74 K N 1.747 122.192 120.400 0.073 0.000 2.559 74 K HA 0.015 4.371 4.320 0.060 0.000 0.279 74 K C 1.324 177.972 176.600 0.080 0.000 0.967 74 K CA 0.988 57.319 56.287 0.072 0.000 1.000 74 K CB 0.933 33.476 32.500 0.071 0.000 0.890 74 K HN 1.023 nan 8.250 nan 0.000 0.501 75 K N 3.251 123.703 120.400 0.085 0.000 2.283 75 K HA -0.167 4.189 4.320 0.060 0.000 0.202 75 K C 1.534 178.203 176.600 0.115 0.000 1.048 75 K CA 1.639 57.986 56.287 0.100 0.000 0.948 75 K CB -0.089 32.469 32.500 0.097 0.000 0.742 75 K HN 0.606 nan 8.250 nan 0.000 0.458 76 K N 1.590 122.065 120.400 0.125 0.000 2.097 76 K HA -0.090 4.266 4.320 0.060 0.000 0.205 76 K C 2.104 178.823 176.600 0.198 0.000 1.050 76 K CA 1.006 57.410 56.287 0.195 0.000 0.938 76 K CB -0.049 32.570 32.500 0.199 0.000 0.718 76 K HN 0.030 nan 8.250 nan 0.000 0.442 77 K N 0.908 121.374 120.400 0.109 0.000 2.147 77 K HA -0.078 4.278 4.320 0.060 0.000 0.205 77 K C 1.986 178.591 176.600 0.007 0.000 1.049 77 K CA 1.429 57.732 56.287 0.028 0.000 0.936 77 K CB -0.067 32.429 32.500 -0.007 0.000 0.722 77 K HN 0.287 nan 8.250 nan 0.000 0.446 78 I N 0.354 120.955 120.570 0.052 0.000 2.333 78 I HA -0.216 3.990 4.170 0.060 0.000 0.246 78 I C 2.108 178.256 176.117 0.052 0.000 1.106 78 I CA 0.926 62.260 61.300 0.058 0.000 1.411 78 I CB -0.075 37.984 38.000 0.098 0.000 1.082 78 I HN 0.049 nan 8.210 nan 0.000 0.420 79 K N 0.594 121.048 120.400 0.091 0.000 2.057 79 K HA -0.192 4.164 4.320 0.060 0.000 0.207 79 K C 2.266 178.919 176.600 0.088 0.000 1.049 79 K CA 1.280 57.633 56.287 0.110 0.000 0.931 79 K CB -0.159 32.454 32.500 0.188 0.000 0.714 79 K HN 0.141 nan 8.250 nan 0.000 0.440 80 R N 1.284 121.769 120.500 -0.025 0.000 2.082 80 R HA -0.223 4.153 4.340 0.060 0.000 0.234 80 R C 2.298 178.490 176.300 -0.181 0.000 1.136 80 R CA 2.136 57.978 56.100 -0.429 0.000 0.935 80 R CB -0.140 29.732 30.300 -0.714 0.000 0.842 80 R HN 0.261 nan 8.270 nan 0.000 0.430 81 E N 0.171 120.318 120.200 -0.090 0.000 2.118 81 E HA -0.211 4.175 4.350 0.060 0.000 0.195 81 E C 1.940 178.550 176.600 0.017 0.000 0.992 81 E CA 1.570 57.967 56.400 -0.005 0.000 0.804 81 E CB -0.120 29.602 29.700 0.036 0.000 0.741 81 E HN 0.454 nan 8.360 nan 0.000 0.458 82 I N 0.433 121.000 120.570 -0.005 0.000 2.202 82 I HA -0.211 3.995 4.170 0.060 0.000 0.242 82 I C 2.555 178.648 176.117 -0.041 0.000 1.091 82 I CA 1.021 62.300 61.300 -0.034 0.000 1.368 82 I CB -0.189 37.770 38.000 -0.069 0.000 1.058 82 I HN 0.043 nan 8.210 nan 0.000 0.410 83 K N 1.561 121.959 120.400 -0.003 0.000 2.057 83 K HA -0.120 4.237 4.320 0.060 0.000 0.207 83 K C 1.846 178.434 176.600 -0.021 0.000 1.049 83 K CA 1.668 57.975 56.287 0.034 0.000 0.931 83 K CB -0.425 32.186 32.500 0.185 0.000 0.714 83 K HN 0.246 nan 8.250 nan 0.000 0.440 84 I N 0.227 120.748 120.570 -0.081 0.000 2.179 84 I HA -0.291 3.915 4.170 0.060 0.000 0.242 84 I C 2.032 177.982 176.117 -0.277 0.000 1.088 84 I CA 1.073 62.225 61.300 -0.246 0.000 1.357 84 I CB -0.233 37.612 38.000 -0.259 0.000 1.051 84 I HN 0.098 nan 8.210 nan 0.000 0.409 85 L N 0.021 121.124 121.223 -0.200 0.000 2.042 85 L HA -0.278 4.098 4.340 0.060 0.000 0.210 85 L C 2.623 179.400 176.870 -0.156 0.000 1.076 85 L CA 1.603 56.320 54.840 -0.205 0.000 0.749 85 L CB -0.632 41.405 42.059 -0.036 0.000 0.893 85 L HN 0.316 nan 8.230 nan 0.000 0.432 86 Q N -0.618 119.116 119.800 -0.109 0.000 2.167 86 Q HA -0.142 4.234 4.340 0.060 0.000 0.202 86 Q C 1.941 177.910 176.000 -0.052 0.000 0.970 86 Q CA 1.087 56.846 55.803 -0.074 0.000 0.855 86 Q CB -0.110 28.590 28.738 -0.062 0.000 0.911 86 Q HN 0.486 nan 8.270 nan 0.000 0.438 87 N N 0.439 119.089 118.700 -0.084 0.000 2.270 87 N HA -0.055 4.722 4.740 0.060 0.000 0.181 87 N C 1.498 177.021 175.510 0.022 0.000 1.016 87 N CA 0.954 53.992 53.050 -0.021 0.000 0.870 87 N CB 0.093 38.473 38.487 -0.177 0.000 0.979 87 N HN 0.231 nan 8.380 nan 0.000 0.431 88 L N -0.494 120.669 121.223 -0.100 0.000 2.554 88 L HA 0.197 4.573 4.340 0.060 0.000 0.225 88 L C 0.505 177.357 176.870 -0.031 0.000 1.104 88 L CA -0.326 54.497 54.840 -0.028 0.000 0.866 88 L CB 0.079 41.938 42.059 -0.333 0.000 1.047 88 L HN 0.009 nan 8.230 nan 0.000 0.468 89 C N 2.022 121.276 119.300 -0.076 0.000 2.409 89 C HA 0.225 4.721 4.460 0.060 0.000 0.398 89 C C 1.715 176.669 174.990 -0.059 0.000 1.507 89 C CA 1.319 60.297 59.018 -0.066 0.000 1.460 89 C CB -1.281 26.432 27.740 -0.046 0.000 2.472 89 C HN 0.872 nan 8.230 nan 0.000 0.614 90 G N 3.951 112.692 108.800 -0.099 0.000 2.278 90 G HA2 -0.085 3.911 3.960 0.060 0.000 0.210 90 G HA3 -0.085 3.911 3.960 0.060 0.000 0.210 90 G C 0.462 175.197 174.900 -0.275 0.000 1.000 90 G CA 0.103 45.126 45.100 -0.129 0.000 0.635 90 G HN 1.282 nan 8.290 nan 0.000 0.495 91 G N 1.398 109.927 108.800 -0.452 0.000 2.544 91 G HA2 0.508 4.504 3.960 0.060 0.000 0.242 91 G HA3 0.508 4.504 3.960 0.060 0.000 0.242 91 G C -1.555 173.015 174.900 -0.550 0.000 1.247 91 G CA -0.118 44.367 45.100 -1.025 0.000 0.840 91 G HN 0.294 nan 8.290 nan 0.000 0.578 92 P HA 0.003 nan 4.420 nan 0.000 0.262 92 P C -0.140 177.059 177.300 -0.168 0.000 1.199 92 P CA 0.052 62.994 63.100 -0.264 0.000 0.763 92 P CB 0.430 31.994 31.700 -0.227 0.000 0.790 93 N N 0.536 119.172 118.700 -0.106 0.000 2.741 93 N HA -0.132 4.644 4.740 0.060 0.000 0.251 93 N C -0.184 175.329 175.510 0.006 0.000 1.112 93 N CA 0.893 53.914 53.050 -0.047 0.000 0.750 93 N CB -1.278 37.172 38.487 -0.062 0.000 1.119 93 N HN 0.451 nan 8.380 nan 0.000 0.561 94 I N 0.885 121.449 120.570 -0.010 0.000 2.325 94 I HA 0.181 4.387 4.170 0.060 0.000 0.291 94 I C 1.339 177.493 176.117 0.062 0.000 1.019 94 I CA -0.744 60.591 61.300 0.059 0.000 1.302 94 I CB 1.119 39.080 38.000 -0.064 0.000 1.401 94 I HN -0.176 nan 8.210 nan 0.000 0.485 95 V N 8.000 128.008 119.914 0.156 0.000 2.752 95 V HA -0.131 4.025 4.120 0.060 0.000 0.306 95 V C 0.715 176.895 176.094 0.142 0.000 1.099 95 V CA 0.461 62.839 62.300 0.130 0.000 1.240 95 V CB 0.224 32.110 31.823 0.104 0.000 0.887 95 V HN 0.696 nan 8.190 nan 0.000 0.499 96 K N 5.355 125.849 120.400 0.157 0.000 2.248 96 K HA 0.387 4.743 4.320 0.060 0.000 0.281 96 K C -0.631 176.111 176.600 0.236 0.000 1.054 96 K CA -0.625 55.747 56.287 0.141 0.000 0.903 96 K CB 1.138 33.689 32.500 0.085 0.000 1.077 96 K HN 0.563 nan 8.250 nan 0.000 0.474 97 L N 6.003 127.306 121.223 0.133 0.000 2.325 97 L HA 0.142 4.518 4.340 0.060 0.000 0.284 97 L C 0.162 176.964 176.870 -0.114 0.000 1.089 97 L CA 0.521 55.308 54.840 -0.088 0.000 0.836 97 L CB 0.308 42.280 42.059 -0.145 0.000 1.184 97 L HN 0.782 nan 8.230 nan 0.000 0.444 98 L N 2.897 124.022 121.223 -0.164 0.000 2.253 98 L HA 0.315 4.691 4.340 0.060 0.000 0.205 98 L C 0.159 176.964 176.870 -0.108 0.000 1.078 98 L CA 0.302 55.085 54.840 -0.096 0.000 0.805 98 L CB 0.061 42.079 42.059 -0.069 0.000 0.963 98 L HN 0.615 nan 8.230 nan 0.000 0.459 99 D N -1.343 118.933 120.400 -0.206 0.000 2.653 99 D HA 0.462 5.138 4.640 0.060 0.000 0.258 99 D C -1.471 174.720 176.300 -0.182 0.000 1.252 99 D CA -0.374 53.546 54.000 -0.133 0.000 0.777 99 D CB 2.431 43.203 40.800 -0.046 0.000 1.339 99 D HN -0.170 nan 8.370 nan 0.000 0.422 100 I N 1.451 121.974 120.570 -0.078 0.000 2.478 100 I HA 0.510 4.716 4.170 0.060 0.000 0.287 100 I C -0.289 175.955 176.117 0.211 0.000 1.042 100 I CA -1.018 60.266 61.300 -0.027 0.000 1.067 100 I CB 1.864 39.757 38.000 -0.179 0.000 1.233 100 I HN 0.201 nan 8.210 nan 0.000 0.431 101 V N 3.331 123.437 119.914 0.320 0.000 3.114 101 V HA 0.799 4.955 4.120 0.060 0.000 0.308 101 V C -0.958 175.312 176.094 0.293 0.000 1.168 101 V CA -0.849 61.677 62.300 0.377 0.000 1.015 101 V CB 2.296 34.270 31.823 0.251 0.000 1.050 101 V HN 0.916 nan 8.190 nan 0.000 0.433 102 R N 0.398 120.927 120.500 0.048 0.000 2.837 102 R HA 0.737 5.113 4.340 0.060 0.000 0.271 102 R C -1.284 174.945 176.300 -0.118 0.000 0.993 102 R CA -0.704 55.299 56.100 -0.161 0.000 0.931 102 R CB 1.712 31.640 30.300 -0.620 0.000 1.206 102 R HN 0.799 nan 8.270 nan 0.000 0.474 103 D N 0.859 121.206 120.400 -0.088 0.000 2.343 103 D HA -0.024 4.653 4.640 0.060 0.000 0.255 103 D C 0.930 177.185 176.300 -0.076 0.000 1.187 103 D CA -0.072 53.901 54.000 -0.046 0.000 0.875 103 D CB 1.625 42.420 40.800 -0.009 0.000 1.136 103 D HN 0.669 nan 8.370 nan 0.000 0.469 104 Q N 3.232 122.998 119.800 -0.058 0.000 2.014 104 Q HA -0.316 4.060 4.340 0.060 0.000 0.207 104 Q C 1.502 177.459 176.000 -0.071 0.000 0.993 104 Q CA 1.546 57.300 55.803 -0.081 0.000 0.850 104 Q CB -0.137 28.571 28.738 -0.050 0.000 0.916 104 Q HN 0.720 nan 8.270 nan 0.000 0.417 105 H N -0.544 118.488 119.070 -0.064 0.000 2.251 105 H HA -0.107 4.485 4.556 0.060 0.000 0.294 105 H C 2.192 177.489 175.328 -0.051 0.000 1.078 105 H CA 2.217 58.236 56.048 -0.049 0.000 1.246 105 H CB -0.105 29.636 29.762 -0.035 0.000 1.358 105 H HN 0.522 nan 8.280 nan 0.000 0.488 106 S N -0.127 115.631 115.700 0.098 0.000 2.524 106 S HA 0.054 4.560 4.470 0.060 0.000 0.216 106 S C 0.625 175.211 174.600 -0.023 0.000 0.987 106 S CA -0.094 58.132 58.200 0.044 0.000 0.909 106 S CB 0.496 63.729 63.200 0.054 0.000 0.781 106 S HN 0.293 nan 8.310 nan 0.000 0.521 107 K N 1.274 121.628 120.400 -0.076 0.000 3.071 107 K HA -0.110 4.246 4.320 0.060 0.000 0.265 107 K C -0.725 175.812 176.600 -0.104 0.000 1.060 107 K CA 0.813 57.004 56.287 -0.160 0.000 0.767 107 K CB -3.120 29.267 32.500 -0.189 0.000 1.241 107 K HN 0.532 nan 8.250 nan 0.000 0.486 108 T N 3.623 118.151 114.554 -0.043 0.000 2.752 108 T HA 0.205 4.591 4.350 0.060 0.000 0.295 108 T C -1.865 172.850 174.700 0.025 0.000 0.923 108 T CA -0.826 61.282 62.100 0.013 0.000 1.112 108 T CB 0.981 69.871 68.868 0.036 0.000 0.884 108 T HN 0.103 nan 8.240 nan 0.000 0.525 109 P HA 0.327 nan 4.420 nan 0.000 0.280 109 P C -0.851 176.549 177.300 0.167 0.000 1.244 109 P CA -0.505 62.703 63.100 0.180 0.000 0.784 109 P CB 0.924 32.801 31.700 0.295 0.000 0.913 110 S N 2.439 118.242 115.700 0.171 0.000 2.532 110 S HA 0.513 5.019 4.470 0.060 0.000 0.299 110 S C -0.210 174.428 174.600 0.063 0.000 1.105 110 S CA -0.645 57.630 58.200 0.125 0.000 1.018 110 S CB 0.653 63.917 63.200 0.107 0.000 1.021 110 S HN 0.290 nan 8.310 nan 0.000 0.483 111 L N 3.968 125.195 121.223 0.007 0.000 2.295 111 L HA 0.564 4.940 4.340 0.060 0.000 0.285 111 L C -0.727 175.928 176.870 -0.357 0.000 1.035 111 L CA -0.857 53.851 54.840 -0.221 0.000 0.806 111 L CB 0.899 42.780 42.059 -0.297 0.000 1.214 111 L HN 0.414 nan 8.230 nan 0.000 0.426 112 I N 2.972 123.233 120.570 -0.515 0.000 2.336 112 I HA 0.441 4.647 4.170 0.060 0.000 0.292 112 I C -0.287 175.511 176.117 -0.532 0.000 0.991 112 I CA -0.216 60.798 61.300 -0.477 0.000 1.227 112 I CB 0.928 38.506 38.000 -0.703 0.000 1.366 112 I HN 0.333 nan 8.210 nan 0.000 0.466 113 F N 2.918 122.841 119.950 -0.045 0.000 2.611 113 F HA 0.384 4.947 4.527 0.060 0.000 0.324 113 F C 0.717 176.542 175.800 0.041 0.000 1.061 113 F CA -1.001 57.003 58.000 0.006 0.000 0.954 113 F CB 1.013 40.037 39.000 0.040 0.000 1.301 113 F HN 0.495 nan 8.300 nan 0.000 0.482 114 E N 0.267 120.633 120.200 0.278 0.000 2.422 114 E HA -0.019 4.367 4.350 0.060 0.000 0.260 114 E C -1.494 175.243 176.600 0.228 0.000 1.108 114 E CA -0.325 56.201 56.400 0.210 0.000 0.943 114 E CB 0.674 30.465 29.700 0.152 0.000 0.961 114 E HN 0.621 nan 8.360 nan 0.000 0.443 115 Y N 2.011 122.378 120.300 0.112 0.000 2.326 115 Y HA 0.369 4.956 4.550 0.061 0.000 0.337 115 Y C -1.138 174.808 175.900 0.075 0.000 1.023 115 Y CA -0.765 57.392 58.100 0.096 0.000 1.143 115 Y CB 1.043 39.560 38.460 0.093 0.000 1.183 115 Y HN 0.312 nan 8.280 nan 0.000 0.485 116 V N 6.307 125.811 119.914 -0.683 0.000 2.459 116 V HA 0.162 4.318 4.120 0.060 0.000 0.295 116 V C -0.362 175.313 176.094 -0.699 0.000 1.029 116 V CA -1.063 60.971 62.300 -0.443 0.000 0.874 116 V CB 1.520 33.209 31.823 -0.223 0.000 0.985 116 V HN 0.784 nan 8.190 nan 0.000 0.438 117 N N 4.246 122.768 118.700 -0.296 0.000 2.739 117 N HA 0.063 4.839 4.740 0.060 0.000 0.266 117 N C -0.074 175.407 175.510 -0.049 0.000 1.168 117 N CA 0.029 53.022 53.050 -0.095 0.000 1.055 117 N CB -0.255 38.353 38.487 0.202 0.000 1.393 117 N HN 0.736 nan 8.380 nan 0.000 0.514 118 N N 0.890 119.526 118.700 -0.107 0.000 2.482 118 N HA 0.150 4.927 4.740 0.060 0.000 0.260 118 N C -0.981 174.527 175.510 -0.003 0.000 1.236 118 N CA 0.262 53.282 53.050 -0.050 0.000 0.938 118 N CB 0.608 39.052 38.487 -0.072 0.000 1.128 118 N HN 0.222 nan 8.380 nan 0.000 0.448 119 T N 1.875 116.430 114.554 0.003 0.000 2.770 119 T HA 0.113 4.499 4.350 0.060 0.000 0.283 119 T C -0.743 173.939 174.700 -0.030 0.000 0.988 119 T CA -0.550 61.551 62.100 0.002 0.000 0.957 119 T CB 0.714 69.594 68.868 0.021 0.000 0.930 119 T HN 0.522 nan 8.240 nan 0.000 0.443 120 D N 2.007 122.373 120.400 -0.056 0.000 2.648 120 D HA -0.119 4.557 4.640 0.060 0.000 0.229 120 D C 1.111 177.277 176.300 -0.224 0.000 1.119 120 D CA -0.305 53.620 54.000 -0.126 0.000 0.850 120 D CB 0.297 40.993 40.800 -0.172 0.000 1.169 120 D HN 0.529 nan 8.370 nan 0.000 0.489 121 F N 2.844 122.580 119.950 -0.357 0.000 2.333 121 F HA 0.009 4.574 4.527 0.062 0.000 0.300 121 F C 1.677 177.116 175.800 -0.602 0.000 1.083 121 F CA 0.663 58.199 58.000 -0.773 0.000 1.395 121 F CB -0.420 37.698 39.000 -1.469 0.000 1.056 121 F HN 0.243 nan 8.300 nan 0.000 0.529 122 K N 0.723 120.494 120.400 -1.050 0.000 2.365 122 K HA 0.040 4.396 4.320 0.060 0.000 0.199 122 K C 1.828 178.260 176.600 -0.280 0.000 1.045 122 K CA 1.143 57.056 56.287 -0.623 0.000 0.962 122 K CB -0.042 32.077 32.500 -0.635 0.000 0.759 122 K HN 0.364 nan 8.250 nan 0.000 0.469 123 V N 0.543 120.314 119.914 -0.240 0.000 3.085 123 V HA -0.077 4.079 4.120 0.060 0.000 0.245 123 V C 1.812 177.879 176.094 -0.045 0.000 1.114 123 V CA 0.404 62.638 62.300 -0.110 0.000 1.108 123 V CB 0.078 31.845 31.823 -0.094 0.000 0.798 123 V HN 0.135 nan 8.190 nan 0.000 0.471 124 L N -0.558 120.636 121.223 -0.047 0.000 2.049 124 L HA -0.002 4.374 4.340 0.060 0.000 0.203 124 L C 2.471 179.434 176.870 0.156 0.000 1.074 124 L CA 2.070 56.928 54.840 0.030 0.000 0.749 124 L CB -0.786 41.285 42.059 0.019 0.000 0.907 124 L HN 0.253 nan 8.230 nan 0.000 0.439 125 Y N 0.621 120.912 120.300 -0.015 0.000 2.069 125 Y HA -0.169 4.419 4.550 0.063 0.000 0.278 125 Y C -0.100 175.808 175.900 0.014 0.000 1.175 125 Y CA 1.367 59.474 58.100 0.011 0.000 1.134 125 Y CB -2.803 35.698 38.460 0.068 0.000 0.965 125 Y HN 0.312 nan 8.280 nan 0.000 0.498 126 P HA -0.099 nan 4.420 nan 0.000 0.222 126 P C 1.551 178.913 177.300 0.104 0.000 1.147 126 P CA 2.308 65.477 63.100 0.116 0.000 0.790 126 P CB -0.299 31.445 31.700 0.074 0.000 0.780 127 T N -4.242 110.369 114.554 0.095 0.000 3.057 127 T HA 0.098 4.485 4.350 0.060 0.000 0.254 127 T C 0.756 175.525 174.700 0.116 0.000 1.094 127 T CA -0.029 62.130 62.100 0.098 0.000 1.088 127 T CB -0.812 68.112 68.868 0.092 0.000 0.934 127 T HN -0.073 nan 8.240 nan 0.000 0.497 128 L N 3.737 125.018 121.223 0.096 0.000 2.490 128 L HA 0.240 4.616 4.340 0.060 0.000 0.274 128 L C 1.304 178.249 176.870 0.125 0.000 1.201 128 L CA -0.445 54.458 54.840 0.105 0.000 0.869 128 L CB 0.384 42.482 42.059 0.064 0.000 1.123 128 L HN 0.391 nan 8.230 nan 0.000 0.484 129 T N -1.880 112.766 114.554 0.153 0.000 2.788 129 T HA 0.019 4.405 4.350 0.060 0.000 0.287 129 T C 0.846 175.597 174.700 0.086 0.000 1.007 129 T CA -0.291 61.895 62.100 0.143 0.000 1.005 129 T CB 1.182 70.143 68.868 0.155 0.000 1.012 129 T HN 0.728 nan 8.240 nan 0.000 0.530 130 D N -0.399 120.029 120.400 0.047 0.000 2.116 130 D HA -0.246 4.430 4.640 0.060 0.000 0.193 130 D C 1.665 177.983 176.300 0.030 0.000 0.998 130 D CA 1.546 55.542 54.000 -0.007 0.000 0.836 130 D CB -0.491 40.289 40.800 -0.032 0.000 0.951 130 D HN 0.672 nan 8.370 nan 0.000 0.449 131 Y N 1.352 121.628 120.300 -0.040 0.000 2.165 131 Y HA -0.209 4.377 4.550 0.061 0.000 0.286 131 Y C 1.786 177.676 175.900 -0.016 0.000 1.155 131 Y CA 2.207 60.270 58.100 -0.061 0.000 1.164 131 Y CB -0.427 37.991 38.460 -0.071 0.000 0.978 131 Y HN 0.044 nan 8.280 nan 0.000 0.513 132 D N 0.180 120.580 120.400 -0.000 0.000 2.149 132 D HA -0.226 4.450 4.640 0.060 0.000 0.198 132 D C 2.357 178.672 176.300 0.026 0.000 0.990 132 D CA 1.898 55.890 54.000 -0.014 0.000 0.839 132 D CB -0.354 40.574 40.800 0.213 0.000 0.948 132 D HN 0.458 nan 8.370 nan 0.000 0.460 133 I N 1.126 121.728 120.570 0.054 0.000 2.142 133 I HA -0.267 3.939 4.170 0.060 0.000 0.240 133 I C 2.656 178.857 176.117 0.140 0.000 1.078 133 I CA 1.111 62.472 61.300 0.103 0.000 1.343 133 I CB -0.202 37.846 38.000 0.081 0.000 1.046 133 I HN -0.082 nan 8.210 nan 0.000 0.405 134 R N -0.078 120.429 120.500 0.012 0.000 2.096 134 R HA -0.260 4.116 4.340 0.060 0.000 0.240 134 R C 2.413 178.691 176.300 -0.036 0.000 1.139 134 R CA 2.206 58.281 56.100 -0.042 0.000 0.952 134 R CB -0.899 29.116 30.300 -0.476 0.000 0.854 134 R HN 0.416 nan 8.270 nan 0.000 0.436 135 Y N 0.590 120.616 120.300 -0.457 0.000 2.163 135 Y HA -0.260 4.328 4.550 0.064 0.000 0.288 135 Y C 1.968 177.723 175.900 -0.242 0.000 1.136 135 Y CA 1.383 59.208 58.100 -0.459 0.000 1.147 135 Y CB -0.396 37.636 38.460 -0.713 0.000 0.987 135 Y HN -0.052 nan 8.280 nan 0.000 0.509 136 Y N 0.074 120.322 120.300 -0.087 0.000 2.181 136 Y HA -0.245 4.340 4.550 0.060 0.000 0.288 136 Y C 2.521 178.322 175.900 -0.166 0.000 1.146 136 Y CA 1.190 59.200 58.100 -0.150 0.000 1.164 136 Y CB -0.639 37.803 38.460 -0.029 0.000 0.982 136 Y HN 0.160 nan 8.280 nan 0.000 0.515 137 I N -1.314 119.303 120.570 0.079 0.000 2.286 137 I HA -0.333 3.873 4.170 0.060 0.000 0.248 137 I C 2.185 178.201 176.117 -0.168 0.000 1.115 137 I CA 1.501 62.820 61.300 0.032 0.000 1.392 137 I CB -1.267 36.859 38.000 0.210 0.000 1.065 137 I HN 0.244 nan 8.210 nan 0.000 0.418 138 Y N 2.429 122.467 120.300 -0.437 0.000 2.128 138 Y HA -0.252 4.319 4.550 0.035 0.000 0.284 138 Y C 2.621 178.224 175.900 -0.496 0.000 1.154 138 Y CA 1.790 59.456 58.100 -0.723 0.000 1.149 138 Y CB -0.059 37.971 38.460 -0.718 0.000 0.976 138 Y HN 0.139 nan 8.280 nan 0.000 0.505 139 E N -0.052 119.923 120.200 -0.375 0.000 2.077 139 E HA -0.218 4.168 4.350 0.060 0.000 0.193 139 E C 2.216 178.652 176.600 -0.273 0.000 0.989 139 E CA 1.310 57.497 56.400 -0.355 0.000 0.800 139 E CB -0.817 28.673 29.700 -0.350 0.000 0.746 139 E HN 0.482 nan 8.360 nan 0.000 0.452 140 L N 0.904 121.999 121.223 -0.213 0.000 2.046 140 L HA -0.129 4.247 4.340 0.060 0.000 0.208 140 L C 2.244 178.977 176.870 -0.228 0.000 1.077 140 L CA 1.371 56.101 54.840 -0.183 0.000 0.747 140 L CB -0.596 41.376 42.059 -0.145 0.000 0.896 140 L HN 0.055 nan 8.230 nan 0.000 0.432 141 L N -0.630 120.415 121.223 -0.297 0.000 2.127 141 L HA -0.244 4.132 4.340 0.060 0.000 0.211 141 L C 2.547 179.214 176.870 -0.339 0.000 1.089 141 L CA 1.452 56.098 54.840 -0.323 0.000 0.757 141 L CB -0.583 41.212 42.059 -0.440 0.000 0.899 141 L HN 0.280 nan 8.230 nan 0.000 0.434 142 K N -0.061 120.096 120.400 -0.404 0.000 2.097 142 K HA -0.137 4.219 4.320 0.060 0.000 0.206 142 K C 2.264 178.762 176.600 -0.170 0.000 1.049 142 K CA 1.335 57.435 56.287 -0.312 0.000 0.933 142 K CB -0.290 32.025 32.500 -0.308 0.000 0.717 142 K HN 0.298 nan 8.250 nan 0.000 0.442 143 A N 1.485 124.217 122.820 -0.145 0.000 1.898 143 A HA -0.110 4.246 4.320 0.060 0.000 0.216 143 A C 2.143 179.699 177.584 -0.047 0.000 1.181 143 A CA 1.171 53.187 52.037 -0.035 0.000 0.620 143 A CB -0.602 18.395 19.000 -0.004 0.000 0.819 143 A HN 0.138 nan 8.150 nan 0.000 0.442 144 L N -0.664 120.451 121.223 -0.181 0.000 2.046 144 L HA -0.194 4.182 4.340 0.060 0.000 0.208 144 L C 2.442 178.993 176.870 -0.532 0.000 1.077 144 L CA 1.812 56.413 54.840 -0.399 0.000 0.747 144 L CB -0.580 41.282 42.059 -0.329 0.000 0.896 144 L HN 0.473 nan 8.230 nan 0.000 0.432 145 D N -0.715 119.531 120.400 -0.257 0.000 2.117 145 D HA -0.288 4.388 4.640 0.060 0.000 0.197 145 D C 2.089 178.273 176.300 -0.194 0.000 0.987 145 D CA 1.278 55.191 54.000 -0.145 0.000 0.829 145 D CB -0.096 40.666 40.800 -0.062 0.000 0.961 145 D HN 0.288 nan 8.370 nan 0.000 0.460 146 Y N 0.675 120.833 120.300 -0.237 0.000 2.181 146 Y HA -0.210 4.373 4.550 0.054 0.000 0.288 146 Y C 2.574 178.329 175.900 -0.240 0.000 1.146 146 Y CA 1.891 59.858 58.100 -0.221 0.000 1.164 146 Y CB -0.603 37.758 38.460 -0.166 0.000 0.982 146 Y HN 0.377 nan 8.280 nan 0.000 0.515 147 C N -0.884 118.283 119.300 -0.221 0.000 2.450 147 C HA -0.098 4.398 4.460 0.060 0.000 0.279 147 C C 2.483 177.339 174.990 -0.224 0.000 1.335 147 C CA 0.948 59.840 59.018 -0.210 0.000 1.749 147 C CB -1.480 26.332 27.740 0.119 0.000 1.963 147 C HN 0.519 nan 8.230 nan 0.000 0.501 148 H N 2.608 121.469 119.070 -0.348 0.000 2.357 148 H HA -0.053 4.535 4.556 0.053 0.000 0.301 148 H C 2.694 177.366 175.328 -1.093 0.000 1.082 148 H CA 2.295 57.905 56.048 -0.730 0.000 1.342 148 H CB -0.905 28.451 29.762 -0.676 0.000 1.389 148 H HN 0.745 nan 8.280 nan 0.000 0.511 149 S N 0.693 115.636 115.700 -1.262 0.000 2.442 149 S HA -0.124 4.382 4.470 0.060 0.000 0.236 149 S C 1.499 175.600 174.600 -0.831 0.000 1.007 149 S CA 0.877 58.013 58.200 -1.773 0.000 0.965 149 S CB 0.021 62.525 63.200 -1.160 0.000 0.773 149 S HN 0.276 nan 8.310 nan 0.000 0.504 150 Q N 0.595 120.031 119.800 -0.607 0.000 2.280 150 Q HA 0.326 4.702 4.340 0.060 0.000 0.201 150 Q C 1.190 177.189 176.000 -0.002 0.000 0.890 150 Q CA 0.524 56.137 55.803 -0.316 0.000 0.947 150 Q CB 0.088 28.617 28.738 -0.347 0.000 1.081 150 Q HN 0.774 nan 8.270 nan 0.000 0.502 151 G N 1.391 110.203 108.800 0.019 0.000 2.182 151 G HA2 -0.256 3.740 3.960 0.060 0.000 0.248 151 G HA3 -0.256 3.740 3.960 0.060 0.000 0.248 151 G C -0.050 175.080 174.900 0.384 0.000 1.042 151 G CA 0.040 45.343 45.100 0.338 0.000 0.775 151 G HN 0.329 nan 8.290 nan 0.000 0.501 152 I N 0.026 120.787 120.570 0.319 0.000 2.498 152 I HA 0.527 4.734 4.170 0.060 0.000 0.290 152 I C 0.509 176.863 176.117 0.396 0.000 1.032 152 I CA -1.035 60.367 61.300 0.170 0.000 1.073 152 I CB 1.796 39.746 38.000 -0.083 0.000 1.251 152 I HN 0.051 nan 8.210 nan 0.000 0.426 153 M N 4.360 124.111 119.600 0.253 0.000 2.318 153 M HA 0.319 4.835 4.480 0.060 0.000 0.347 153 M C 1.090 177.556 176.300 0.278 0.000 1.175 153 M CA -0.549 54.942 55.300 0.318 0.000 1.075 153 M CB 1.594 34.248 32.600 0.089 0.000 1.614 153 M HN 0.588 nan 8.290 nan 0.000 0.456 154 H N 3.128 122.314 119.070 0.193 0.000 2.284 154 H HA 0.044 4.637 4.556 0.061 0.000 0.304 154 H C 0.457 175.741 175.328 -0.074 0.000 1.069 154 H CA 2.108 58.128 56.048 -0.047 0.000 1.327 154 H CB 0.475 30.054 29.762 -0.305 0.000 1.387 154 H HN 0.737 nan 8.280 nan 0.000 0.498 155 R N -0.261 120.298 120.500 0.098 0.000 3.963 155 R HA -0.165 4.211 4.340 0.060 0.000 0.394 155 R C -0.661 175.651 176.300 0.019 0.000 1.131 155 R CA 0.990 57.111 56.100 0.035 0.000 1.059 155 R CB -1.655 28.647 30.300 0.003 0.000 1.614 155 R HN 0.366 nan 8.270 nan 0.000 0.546 156 D N 0.047 120.524 120.400 0.128 0.000 3.007 156 D HA 0.138 4.814 4.640 0.060 0.000 0.363 156 D C -0.706 175.635 176.300 0.068 0.000 1.474 156 D CA -0.145 53.893 54.000 0.064 0.000 0.767 156 D CB 0.808 41.566 40.800 -0.070 0.000 1.227 156 D HN -0.021 nan 8.370 nan 0.000 0.471 157 V N 2.637 122.554 119.914 0.004 0.000 2.450 157 V HA 0.237 4.393 4.120 0.060 0.000 0.281 157 V C 0.374 176.204 176.094 -0.439 0.000 1.019 157 V CA 0.754 62.906 62.300 -0.247 0.000 1.062 157 V CB 0.202 31.910 31.823 -0.191 0.000 0.979 157 V HN 0.334 nan 8.190 nan 0.000 0.477 158 K N 4.298 124.357 120.400 -0.569 0.000 2.642 158 K HA 0.481 4.837 4.320 0.060 0.000 0.290 158 K C -2.898 173.304 176.600 -0.663 0.000 1.006 158 K CA -1.508 54.187 56.287 -0.986 0.000 0.869 158 K CB 1.284 33.137 32.500 -1.077 0.000 1.499 158 K HN 0.062 nan 8.250 nan 0.000 0.403 159 P HA -0.139 nan 4.420 nan 0.000 0.216 159 P C 0.492 177.426 177.300 -0.610 0.000 1.150 159 P CA 1.381 64.003 63.100 -0.797 0.000 0.837 159 P CB -0.105 30.595 31.700 -1.666 0.000 0.786 160 H N -1.843 116.979 119.070 -0.414 0.000 2.521 160 H HA 0.030 4.623 4.556 0.061 0.000 0.286 160 H C 0.891 176.137 175.328 -0.137 0.000 1.034 160 H CA 0.511 56.496 56.048 -0.106 0.000 1.278 160 H CB -0.306 29.449 29.762 -0.012 0.000 1.386 160 H HN 0.084 nan 8.280 nan 0.000 0.567 161 N N 0.237 118.875 118.700 -0.103 0.000 2.235 161 N HA 0.063 4.839 4.740 0.060 0.000 0.209 161 N C -0.889 174.502 175.510 -0.198 0.000 1.122 161 N CA 0.170 53.135 53.050 -0.142 0.000 0.845 161 N CB 1.290 39.693 38.487 -0.139 0.000 1.004 161 N HN -0.005 nan 8.380 nan 0.000 0.499 162 V N 2.127 121.936 119.914 -0.174 0.000 2.325 162 V HA 0.336 4.492 4.120 0.060 0.000 0.280 162 V C -0.238 175.802 176.094 -0.090 0.000 1.016 162 V CA -0.593 61.618 62.300 -0.149 0.000 0.818 162 V CB 1.333 33.064 31.823 -0.154 0.000 1.019 162 V HN 0.054 nan 8.190 nan 0.000 0.434 163 M N 5.703 125.251 119.600 -0.087 0.000 2.180 163 M HA 0.530 5.046 4.480 0.060 0.000 0.358 163 M C -0.507 175.748 176.300 -0.074 0.000 1.233 163 M CA -0.070 55.184 55.300 -0.077 0.000 1.114 163 M CB 0.950 33.491 32.600 -0.099 0.000 1.594 163 M HN 0.387 nan 8.290 nan 0.000 0.467 164 I N 2.243 122.766 120.570 -0.078 0.000 2.466 164 I HA 0.193 4.399 4.170 0.060 0.000 0.289 164 I C -0.171 175.936 176.117 -0.016 0.000 1.026 164 I CA -0.638 60.602 61.300 -0.100 0.000 1.078 164 I CB 2.119 39.922 38.000 -0.328 0.000 1.249 164 I HN 0.479 nan 8.210 nan 0.000 0.429 165 D N 5.199 125.634 120.400 0.057 0.000 2.479 165 D HA 0.060 4.736 4.640 0.060 0.000 0.218 165 D C 1.060 177.484 176.300 0.207 0.000 1.131 165 D CA 0.012 54.074 54.000 0.103 0.000 0.916 165 D CB 0.486 41.337 40.800 0.086 0.000 1.022 165 D HN 0.476 nan 8.370 nan 0.000 0.515 166 H N 3.138 122.260 119.070 0.087 0.000 2.353 166 H HA -0.158 4.433 4.556 0.059 0.000 0.298 166 H C 1.545 176.968 175.328 0.158 0.000 1.103 166 H CA 2.332 58.478 56.048 0.163 0.000 1.293 166 H CB 0.327 30.160 29.762 0.119 0.000 1.372 166 H HN 0.604 nan 8.280 nan 0.000 0.501 167 E N -0.266 119.977 120.200 0.072 0.000 2.077 167 E HA -0.114 4.273 4.350 0.060 0.000 0.193 167 E C 1.958 178.570 176.600 0.020 0.000 0.989 167 E CA 1.125 57.518 56.400 -0.013 0.000 0.800 167 E CB -0.112 29.601 29.700 0.021 0.000 0.746 167 E HN 0.505 nan 8.360 nan 0.000 0.452 168 L N 0.040 121.312 121.223 0.080 0.000 2.558 168 L HA 0.156 4.532 4.340 0.060 0.000 0.225 168 L C 0.606 177.552 176.870 0.127 0.000 1.128 168 L CA 0.115 55.007 54.840 0.086 0.000 0.868 168 L CB -0.032 42.082 42.059 0.093 0.000 1.006 168 L HN 0.150 nan 8.230 nan 0.000 0.454 169 R N 0.664 121.287 120.500 0.205 0.000 3.525 169 R HA -0.184 4.192 4.340 0.060 0.000 0.276 169 R C 0.203 176.776 176.300 0.456 0.000 1.116 169 R CA 0.661 56.973 56.100 0.354 0.000 0.745 169 R CB -1.485 28.845 30.300 0.051 0.000 1.185 169 R HN 0.260 nan 8.270 nan 0.000 0.454 170 K N 1.309 121.916 120.400 0.345 0.000 2.206 170 K HA 0.491 4.847 4.320 0.060 0.000 0.264 170 K C -0.757 175.968 176.600 0.209 0.000 0.967 170 K CA -0.533 55.899 56.287 0.241 0.000 0.844 170 K CB 1.102 33.687 32.500 0.141 0.000 1.099 170 K HN 0.172 nan 8.250 nan 0.000 0.441 171 L N 3.880 125.197 121.223 0.156 0.000 2.381 171 L HA 0.605 4.981 4.340 0.060 0.000 0.268 171 L C -1.293 175.590 176.870 0.021 0.000 0.997 171 L CA -0.743 54.142 54.840 0.075 0.000 0.818 171 L CB 1.521 43.639 42.059 0.098 0.000 1.310 171 L HN 0.620 nan 8.230 nan 0.000 0.416 172 R N 4.287 124.782 120.500 -0.008 0.000 2.575 172 R HA 0.442 4.818 4.340 0.060 0.000 0.293 172 R C -1.482 174.804 176.300 -0.023 0.000 0.983 172 R CA -0.860 55.239 56.100 -0.002 0.000 0.887 172 R CB 2.061 32.362 30.300 0.001 0.000 1.184 172 R HN 0.546 nan 8.270 nan 0.000 0.445 173 L N 5.408 126.645 121.223 0.024 0.000 2.268 173 L HA 0.415 4.791 4.340 0.060 0.000 0.289 173 L C -0.043 176.888 176.870 0.102 0.000 1.064 173 L CA -0.141 54.676 54.840 -0.039 0.000 0.824 173 L CB -0.019 41.999 42.059 -0.068 0.000 1.202 173 L HN 0.644 nan 8.230 nan 0.000 0.433 174 I N 0.760 121.281 120.570 -0.082 0.000 3.474 174 I HA 0.631 4.837 4.170 0.060 0.000 0.294 174 I C -0.225 175.757 176.117 -0.226 0.000 1.185 174 I CA -0.889 60.374 61.300 -0.062 0.000 1.003 174 I CB 0.848 38.742 38.000 -0.176 0.000 1.327 174 I HN 0.569 nan 8.210 nan 0.000 0.541 175 D N 1.109 121.392 120.400 -0.196 0.000 3.357 175 D HA -0.209 4.467 4.640 0.060 0.000 0.238 175 D C -0.844 175.161 176.300 -0.492 0.000 1.126 175 D CA 0.684 54.556 54.000 -0.215 0.000 0.984 175 D CB -0.675 40.031 40.800 -0.157 0.000 0.925 175 D HN 0.677 nan 8.370 nan 0.000 0.414 176 W N 1.236 122.460 121.300 -0.126 0.000 3.400 176 W HA 0.439 5.132 4.660 0.055 0.000 0.347 176 W C 2.196 178.584 176.519 -0.218 0.000 1.218 176 W CA 0.042 57.249 57.345 -0.230 0.000 1.837 176 W CB 0.122 29.526 29.460 -0.093 0.000 1.067 176 W HN 0.449 nan 8.180 nan 0.000 0.701 177 G N 0.212 108.962 108.800 -0.083 0.000 2.448 177 G HA2 -0.181 3.815 3.960 0.060 0.000 0.219 177 G HA3 -0.181 3.815 3.960 0.060 0.000 0.219 177 G C 1.292 176.084 174.900 -0.179 0.000 1.127 177 G CA 0.633 45.666 45.100 -0.112 0.000 0.766 177 G HN 0.307 nan 8.290 nan 0.000 0.552 178 L N 0.172 121.270 121.223 -0.208 0.000 2.590 178 L HA 0.376 4.752 4.340 0.060 0.000 0.227 178 L C 1.845 178.629 176.870 -0.143 0.000 1.099 178 L CA -0.336 54.407 54.840 -0.161 0.000 0.872 178 L CB 0.050 42.030 42.059 -0.132 0.000 1.088 178 L HN 0.220 nan 8.230 nan 0.000 0.479 179 A N 0.538 123.251 122.820 -0.178 0.000 2.475 179 A HA 0.242 4.598 4.320 0.060 0.000 0.239 179 A C 0.136 177.678 177.584 -0.070 0.000 1.087 179 A CA 0.497 52.480 52.037 -0.091 0.000 0.779 179 A CB 0.341 19.385 19.000 0.075 0.000 1.036 179 A HN 0.174 nan 8.150 nan 0.000 0.506 180 E N -0.900 119.269 120.200 -0.050 0.000 2.392 180 E HA 0.460 4.846 4.350 0.060 0.000 0.279 180 E C -1.645 174.954 176.600 -0.003 0.000 0.964 180 E CA -0.425 55.983 56.400 0.013 0.000 0.777 180 E CB 1.249 30.974 29.700 0.041 0.000 1.249 180 E HN 0.402 nan 8.360 nan 0.000 0.449 181 F N 1.591 121.638 119.950 0.161 0.000 2.456 181 F HA 0.149 4.713 4.527 0.061 0.000 0.358 181 F C 0.532 176.332 175.800 -0.000 0.000 1.095 181 F CA -0.281 57.795 58.000 0.128 0.000 1.216 181 F CB 0.290 39.412 39.000 0.202 0.000 1.125 181 F HN 0.289 nan 8.300 nan 0.000 0.549 182 Y N 4.637 124.918 120.300 -0.031 0.000 2.365 182 Y HA 0.279 4.869 4.550 0.067 0.000 0.340 182 Y C -0.557 175.192 175.900 -0.251 0.000 1.016 182 Y CA -0.553 57.454 58.100 -0.155 0.000 1.196 182 Y CB -0.010 38.219 38.460 -0.385 0.000 1.167 182 Y HN 0.437 nan 8.280 nan 0.000 0.509 183 H N 7.393 125.971 119.070 -0.820 0.000 2.658 183 H HA 0.261 4.854 4.556 0.062 0.000 0.337 183 H C -2.531 172.241 175.328 -0.927 0.000 1.009 183 H CA -2.157 53.468 56.048 -0.705 0.000 1.231 183 H CB 1.612 31.115 29.762 -0.431 0.000 1.508 183 H HN 0.543 nan 8.280 nan 0.000 0.517 184 P HA -0.026 nan 4.420 nan 0.000 0.256 184 P C 1.092 178.289 177.300 -0.172 0.000 1.173 184 P CA 1.174 64.129 63.100 -0.242 0.000 0.768 184 P CB 0.175 31.860 31.700 -0.025 0.000 0.758 185 G N 2.042 110.776 108.800 -0.110 0.000 2.175 185 G HA2 -0.263 3.733 3.960 0.060 0.000 0.244 185 G HA3 -0.263 3.733 3.960 0.060 0.000 0.244 185 G C 0.225 175.018 174.900 -0.179 0.000 0.982 185 G CA -0.003 45.040 45.100 -0.096 0.000 0.641 185 G HN 0.690 nan 8.290 nan 0.000 0.527 186 K N 1.364 121.582 120.400 -0.304 0.000 2.270 186 K HA 0.417 4.773 4.320 0.060 0.000 0.276 186 K C 0.132 176.362 176.600 -0.616 0.000 1.023 186 K CA -0.255 55.717 56.287 -0.524 0.000 0.955 186 K CB 0.286 32.332 32.500 -0.756 0.000 0.975 186 K HN 0.366 nan 8.250 nan 0.000 0.471 187 E N 3.265 123.166 120.200 -0.499 0.000 2.200 187 E HA 0.123 4.510 4.350 0.060 0.000 0.283 187 E C -1.142 175.185 176.600 -0.454 0.000 1.015 187 E CA -0.401 55.799 56.400 -0.333 0.000 0.819 187 E CB 0.783 30.385 29.700 -0.164 0.000 1.081 187 E HN 0.391 nan 8.360 nan 0.000 0.397 188 Y N 1.219 121.420 120.300 -0.165 0.000 2.487 188 Y HA 0.151 4.738 4.550 0.061 0.000 0.337 188 Y C 0.663 176.610 175.900 0.079 0.000 1.076 188 Y CA -1.139 56.895 58.100 -0.109 0.000 1.115 188 Y CB 1.071 39.291 38.460 -0.400 0.000 1.235 188 Y HN 0.453 nan 8.280 nan 0.000 0.468 189 N N 0.630 119.498 118.700 0.279 0.000 2.492 189 N HA 0.012 4.788 4.740 0.060 0.000 0.260 189 N C 0.438 176.131 175.510 0.304 0.000 1.215 189 N CA 0.106 53.289 53.050 0.221 0.000 0.923 189 N CB 1.326 39.911 38.487 0.163 0.000 1.092 189 N HN 0.562 nan 8.380 nan 0.000 0.448 190 V N 0.857 120.894 119.914 0.206 0.000 3.647 190 V HA 0.322 4.478 4.120 0.060 0.000 0.279 190 V C 0.675 176.794 176.094 0.042 0.000 1.314 190 V CA 0.276 62.647 62.300 0.118 0.000 1.125 190 V CB -0.639 31.222 31.823 0.064 0.000 0.907 190 V HN 0.463 nan 8.190 nan 0.000 0.434 191 R N 1.932 122.477 120.500 0.076 0.000 3.266 191 R HA 0.545 4.921 4.340 0.060 0.000 0.224 191 R C -0.481 175.856 176.300 0.063 0.000 1.525 191 R CA 0.193 56.328 56.100 0.058 0.000 1.364 191 R CB 0.741 31.082 30.300 0.068 0.000 1.276 191 R HN 0.621 nan 8.270 nan 0.000 0.660 192 V N -2.155 117.778 119.914 0.031 0.000 3.188 192 V HA 0.940 5.096 4.120 0.060 0.000 0.305 192 V C -0.246 175.859 176.094 0.018 0.000 1.232 192 V CA -0.816 61.502 62.300 0.030 0.000 1.043 192 V CB 1.643 33.482 31.823 0.028 0.000 1.068 192 V HN 0.683 nan 8.190 nan 0.000 0.439 193 A N 0.710 123.550 122.820 0.033 0.000 5.100 193 A HA 0.144 4.500 4.320 0.060 0.000 0.533 193 A C 0.362 178.002 177.584 0.094 0.000 1.142 193 A CA 0.573 52.649 52.037 0.067 0.000 0.463 193 A CB -1.949 17.104 19.000 0.087 0.000 3.021 193 A HN 2.718 nan 8.150 nan 0.000 0.487 194 S N -0.290 115.507 115.700 0.161 0.000 2.592 194 S HA 0.418 4.924 4.470 0.060 0.000 0.271 194 S C 1.403 176.073 174.600 0.117 0.000 1.326 194 S CA 0.773 59.073 58.200 0.166 0.000 1.024 194 S CB 0.974 64.362 63.200 0.314 0.000 0.921 194 S HN 1.190 nan 8.310 nan 0.000 0.527 195 R N 1.944 122.376 120.500 -0.112 0.000 2.096 195 R HA -0.157 4.219 4.340 0.060 0.000 0.240 195 R C 1.235 177.466 176.300 -0.115 0.000 1.139 195 R CA 2.244 58.234 56.100 -0.183 0.000 0.952 195 R CB -0.588 29.513 30.300 -0.333 0.000 0.854 195 R HN 0.864 nan 8.270 nan 0.000 0.436 196 Y N -1.067 119.259 120.300 0.043 0.000 2.497 196 Y HA -0.102 4.484 4.550 0.059 0.000 0.292 196 Y C 1.199 176.793 175.900 -0.511 0.000 1.137 196 Y CA 0.656 58.596 58.100 -0.267 0.000 1.285 196 Y CB -0.176 38.002 38.460 -0.471 0.000 0.991 196 Y HN 0.071 nan 8.280 nan 0.000 0.556 197 F N -0.637 119.507 119.950 0.324 0.000 2.682 197 F HA 0.261 4.823 4.527 0.058 0.000 0.308 197 F C 0.700 176.676 175.800 0.294 0.000 1.093 197 F CA -0.853 57.334 58.000 0.311 0.000 1.244 197 F CB 0.021 39.129 39.000 0.179 0.000 1.052 197 F HN -0.351 nan 8.300 nan 0.000 0.573 198 K N 1.324 121.877 120.400 0.255 0.000 2.379 198 K HA 0.358 4.714 4.320 0.060 0.000 0.284 198 K C 0.791 177.295 176.600 -0.160 0.000 1.044 198 K CA -0.216 56.103 56.287 0.054 0.000 0.974 198 K CB 0.609 33.096 32.500 -0.022 0.000 0.962 198 K HN 0.220 nan 8.250 nan 0.000 0.474 199 G N 3.528 112.090 108.800 -0.396 0.000 2.572 199 G HA2 0.102 4.098 3.960 0.060 0.000 0.261 199 G HA3 0.102 4.098 3.960 0.060 0.000 0.261 199 G C -1.788 172.626 174.900 -0.811 0.000 1.197 199 G CA -1.396 43.039 45.100 -1.108 0.000 0.870 199 G HN 0.385 nan 8.290 nan 0.000 0.548 200 P HA -0.184 nan 4.420 nan 0.000 0.216 200 P C 1.880 179.052 177.300 -0.214 0.000 1.154 200 P CA 1.695 64.502 63.100 -0.488 0.000 0.865 200 P CB 0.200 31.635 31.700 -0.441 0.000 0.789 201 E N -0.051 120.029 120.200 -0.199 0.000 2.265 201 E HA -0.145 4.241 4.350 0.060 0.000 0.196 201 E C 1.853 178.358 176.600 -0.159 0.000 0.996 201 E CA 1.107 57.440 56.400 -0.112 0.000 0.832 201 E CB -1.155 28.412 29.700 -0.222 0.000 0.756 201 E HN 0.301 nan 8.360 nan 0.000 0.491 202 L N 0.356 121.432 121.223 -0.245 0.000 2.095 202 L HA -0.037 4.340 4.340 0.060 0.000 0.204 202 L C 2.677 179.484 176.870 -0.107 0.000 1.080 202 L CA 0.683 55.403 54.840 -0.200 0.000 0.759 202 L CB -0.363 41.546 42.059 -0.251 0.000 0.914 202 L HN 0.063 nan 8.230 nan 0.000 0.439 203 L N -0.170 120.982 121.223 -0.119 0.000 2.376 203 L HA -0.063 4.313 4.340 0.060 0.000 0.219 203 L C 1.855 178.691 176.870 -0.057 0.000 1.133 203 L CA 0.391 55.186 54.840 -0.076 0.000 0.816 203 L CB -0.262 41.733 42.059 -0.108 0.000 0.933 203 L HN 0.248 nan 8.230 nan 0.000 0.449 204 V N -5.852 114.033 119.914 -0.049 0.000 3.427 204 V HA 0.245 4.401 4.120 0.060 0.000 0.305 204 V C 0.141 176.217 176.094 -0.030 0.000 1.412 204 V CA -0.351 61.926 62.300 -0.038 0.000 1.086 204 V CB 0.030 31.846 31.823 -0.011 0.000 0.964 204 V HN 0.326 nan 8.190 nan 0.000 0.439 205 D N 0.704 121.092 120.400 -0.019 0.000 2.835 205 D HA -0.177 4.499 4.640 0.060 0.000 0.230 205 D C -0.089 176.215 176.300 0.007 0.000 1.130 205 D CA 1.119 55.122 54.000 0.004 0.000 0.738 205 D CB -0.913 39.892 40.800 0.009 0.000 1.090 205 D HN 0.645 nan 8.370 nan 0.000 0.433 206 L N 0.910 122.130 121.223 -0.005 0.000 2.282 206 L HA 0.151 4.527 4.340 0.060 0.000 0.287 206 L C 1.544 178.472 176.870 0.097 0.000 1.075 206 L CA -0.313 54.521 54.840 -0.010 0.000 0.839 206 L CB 0.504 42.503 42.059 -0.100 0.000 1.219 206 L HN -0.042 nan 8.230 nan 0.000 0.434 207 Q N 1.200 121.070 119.800 0.116 0.000 2.311 207 Q HA -0.070 4.306 4.340 0.060 0.000 0.203 207 Q C -0.008 176.041 176.000 0.081 0.000 0.954 207 Q CA 0.871 56.785 55.803 0.184 0.000 0.885 207 Q CB 0.234 29.015 28.738 0.072 0.000 0.963 207 Q HN 0.775 nan 8.270 nan 0.000 0.471 208 D N 0.258 120.677 120.400 0.031 0.000 2.896 208 D HA -0.014 4.662 4.640 0.060 0.000 0.240 208 D C -0.207 176.116 176.300 0.039 0.000 1.193 208 D CA -0.387 53.614 54.000 0.001 0.000 0.983 208 D CB -0.755 40.050 40.800 0.007 0.000 1.074 208 D HN 0.157 nan 8.370 nan 0.000 0.496 209 Y N -0.172 120.159 120.300 0.051 0.000 2.418 209 Y HA 0.571 5.156 4.550 0.058 0.000 0.327 209 Y C 0.185 176.076 175.900 -0.016 0.000 1.309 209 Y CA -0.991 57.036 58.100 -0.121 0.000 1.423 209 Y CB 0.547 38.887 38.460 -0.199 0.000 1.423 209 Y HN 0.141 nan 8.280 nan 0.000 0.532 210 D N -2.547 117.904 120.400 0.086 0.000 3.344 210 D HA 0.169 4.845 4.640 0.060 0.000 0.308 210 D C 0.122 176.240 176.300 -0.303 0.000 1.356 210 D CA -0.715 53.117 54.000 -0.279 0.000 0.998 210 D CB 0.007 40.513 40.800 -0.490 0.000 1.370 210 D HN 0.373 nan 8.370 nan 0.000 0.610 211 Y N 0.325 120.414 120.300 -0.351 0.000 2.384 211 Y HA -0.057 4.533 4.550 0.066 0.000 0.289 211 Y C 2.452 178.167 175.900 -0.308 0.000 1.152 211 Y CA 1.251 59.038 58.100 -0.523 0.000 1.258 211 Y CB -0.891 36.994 38.460 -0.959 0.000 0.979 211 Y HN 0.320 nan 8.280 nan 0.000 0.549 212 S N -0.017 115.697 115.700 0.025 0.000 2.447 212 S HA -0.167 4.339 4.470 0.060 0.000 0.233 212 S C 1.925 176.607 174.600 0.136 0.000 1.006 212 S CA 0.958 59.227 58.200 0.114 0.000 0.957 212 S CB -0.789 62.522 63.200 0.186 0.000 0.773 212 S HN 0.494 nan 8.310 nan 0.000 0.507 213 L N 2.612 123.888 121.223 0.089 0.000 2.042 213 L HA -0.125 4.251 4.340 0.060 0.000 0.210 213 L C 1.519 178.480 176.870 0.151 0.000 1.076 213 L CA 2.033 56.911 54.840 0.064 0.000 0.749 213 L CB -0.840 41.164 42.059 -0.091 0.000 0.893 213 L HN 0.023 nan 8.230 nan 0.000 0.432 214 D N -0.424 120.076 120.400 0.166 0.000 2.178 214 D HA -0.172 4.504 4.640 0.060 0.000 0.201 214 D C 2.167 178.573 176.300 0.177 0.000 0.980 214 D CA 1.422 55.541 54.000 0.198 0.000 0.842 214 D CB -0.137 40.855 40.800 0.320 0.000 0.948 214 D HN 0.396 nan 8.370 nan 0.000 0.472 215 M N -0.615 119.096 119.600 0.185 0.000 2.229 215 M HA -0.104 4.412 4.480 0.060 0.000 0.264 215 M C 2.126 178.482 176.300 0.093 0.000 1.063 215 M CA 0.649 56.019 55.300 0.116 0.000 1.114 215 M CB -1.092 31.573 32.600 0.109 0.000 1.387 215 M HN 0.308 nan 8.290 nan 0.000 0.420 216 W N 1.662 122.972 121.300 0.017 0.000 2.379 216 W HA -0.139 4.556 4.660 0.059 0.000 0.307 216 W C 1.957 178.515 176.519 0.066 0.000 1.200 216 W CA 1.772 59.123 57.345 0.011 0.000 1.297 216 W CB -0.538 28.918 29.460 -0.006 0.000 1.140 216 W HN 0.217 nan 8.180 nan 0.000 0.507 217 S N 1.684 117.562 115.700 0.296 0.000 2.359 217 S HA -0.261 4.245 4.470 0.060 0.000 0.224 217 S C 1.826 176.508 174.600 0.136 0.000 1.035 217 S CA 1.694 60.074 58.200 0.300 0.000 1.018 217 S CB -1.016 62.340 63.200 0.259 0.000 0.876 217 S HN 0.326 nan 8.310 nan 0.000 0.448 218 L N 2.096 123.335 121.223 0.028 0.000 2.042 218 L HA -0.040 4.336 4.340 0.060 0.000 0.210 218 L C 2.278 179.097 176.870 -0.085 0.000 1.076 218 L CA 1.981 56.801 54.840 -0.034 0.000 0.749 218 L CB -1.137 40.895 42.059 -0.045 0.000 0.893 218 L HN 0.317 nan 8.230 nan 0.000 0.432 219 G N -1.206 107.465 108.800 -0.215 0.000 2.418 219 G HA2 -0.278 3.718 3.960 0.060 0.000 0.217 219 G HA3 -0.278 3.718 3.960 0.060 0.000 0.217 219 G C 1.537 176.231 174.900 -0.343 0.000 1.158 219 G CA 0.996 45.876 45.100 -0.366 0.000 0.771 219 G HN 0.564 nan 8.290 nan 0.000 0.545 220 C N 0.428 119.554 119.300 -0.289 0.000 2.425 220 C HA 0.040 4.536 4.460 0.060 0.000 0.277 220 C C 2.969 177.962 174.990 0.004 0.000 1.280 220 C CA 0.965 59.895 59.018 -0.146 0.000 1.744 220 C CB -0.918 26.838 27.740 0.027 0.000 1.989 220 C HN 0.452 nan 8.230 nan 0.000 0.491 221 M N -0.389 119.309 119.600 0.164 0.000 2.086 221 M HA -0.122 4.395 4.480 0.060 0.000 0.261 221 M C 2.123 178.433 176.300 0.016 0.000 1.067 221 M CA 1.844 57.239 55.300 0.158 0.000 1.116 221 M CB -0.566 32.075 32.600 0.069 0.000 1.348 221 M HN 0.408 nan 8.290 nan 0.000 0.407 222 F N 1.232 121.061 119.950 -0.202 0.000 2.095 222 F HA -0.184 4.389 4.527 0.078 0.000 0.298 222 F C 2.406 177.967 175.800 -0.398 0.000 1.104 222 F CA 1.562 59.394 58.000 -0.280 0.000 1.232 222 F CB -0.667 38.147 39.000 -0.310 0.000 0.987 222 F HN 0.073 nan 8.300 nan 0.000 0.475 223 A N 0.240 122.696 122.820 -0.606 0.000 1.908 223 A HA -0.103 4.253 4.320 0.060 0.000 0.218 223 A C 2.537 179.813 177.584 -0.512 0.000 1.181 223 A CA 1.836 53.355 52.037 -0.863 0.000 0.627 223 A CB -1.829 16.352 19.000 -1.365 0.000 0.818 223 A HN 0.521 nan 8.150 nan 0.000 0.445 224 G N -0.784 107.858 108.800 -0.263 0.000 2.440 224 G HA2 -0.235 3.761 3.960 0.060 0.000 0.218 224 G HA3 -0.235 3.761 3.960 0.060 0.000 0.218 224 G C 1.652 176.515 174.900 -0.061 0.000 1.154 224 G CA 1.288 46.377 45.100 -0.019 0.000 0.767 224 G HN 0.479 nan 8.290 nan 0.000 0.552 225 M N 0.479 119.968 119.600 -0.184 0.000 2.077 225 M HA 0.064 4.580 4.480 0.060 0.000 0.261 225 M C 2.612 178.716 176.300 -0.327 0.000 1.070 225 M CA 1.477 56.648 55.300 -0.214 0.000 1.125 225 M CB -0.365 32.069 32.600 -0.277 0.000 1.339 225 M HN 0.442 nan 8.290 nan 0.000 0.409 226 I N -3.123 117.066 120.570 -0.634 0.000 2.676 226 I HA -0.110 4.096 4.170 0.060 0.000 0.259 226 I C 1.033 176.784 176.117 -0.610 0.000 1.194 226 I CA 1.244 62.102 61.300 -0.736 0.000 1.473 226 I CB -0.337 36.968 38.000 -1.159 0.000 1.096 226 I HN 0.068 nan 8.210 nan 0.000 0.443 227 F N 1.791 121.592 119.950 -0.249 0.000 2.695 227 F HA 0.390 4.953 4.527 0.061 0.000 0.303 227 F C 0.485 176.286 175.800 0.001 0.000 1.091 227 F CA -0.675 57.284 58.000 -0.069 0.000 1.300 227 F CB 0.002 39.015 39.000 0.022 0.000 1.071 227 F HN -0.052 nan 8.300 nan 0.000 0.578 228 R N 1.655 122.210 120.500 0.092 0.000 3.127 228 R HA -0.241 4.135 4.340 0.060 0.000 0.247 228 R C -0.201 176.167 176.300 0.113 0.000 0.896 228 R CA 0.429 56.585 56.100 0.094 0.000 0.624 228 R CB -1.887 28.470 30.300 0.096 0.000 1.154 228 R HN 0.496 nan 8.270 nan 0.000 0.474 229 K N 0.623 121.096 120.400 0.122 0.000 2.731 229 K HA 0.177 4.533 4.320 0.060 0.000 0.257 229 K C -1.177 175.450 176.600 0.045 0.000 1.032 229 K CA -0.424 55.911 56.287 0.080 0.000 0.983 229 K CB 1.333 33.916 32.500 0.138 0.000 1.248 229 K HN 0.049 nan 8.250 nan 0.000 0.484 230 E N 5.139 125.327 120.200 -0.019 0.000 2.165 230 E HA 0.397 4.783 4.350 0.060 0.000 0.266 230 E C -2.326 174.138 176.600 -0.227 0.000 0.889 230 E CA -1.804 54.577 56.400 -0.031 0.000 0.756 230 E CB 1.761 31.516 29.700 0.092 0.000 1.131 230 E HN 0.574 nan 8.360 nan 0.000 0.411 231 P HA 0.173 nan 4.420 nan 0.000 0.278 231 P C 0.546 177.733 177.300 -0.188 0.000 1.258 231 P CA -0.440 62.520 63.100 -0.234 0.000 0.811 231 P CB 0.753 32.156 31.700 -0.494 0.000 1.063 232 F N 0.285 120.060 119.950 -0.291 0.000 2.259 232 F HA 0.120 4.686 4.527 0.065 0.000 0.298 232 F C 0.494 176.031 175.800 -0.438 0.000 1.088 232 F CA 0.636 58.393 58.000 -0.405 0.000 1.358 232 F CB -0.011 38.657 39.000 -0.553 0.000 1.040 232 F HN 0.016 nan 8.300 nan 0.000 0.505 233 F N 0.583 120.514 119.950 -0.032 0.000 2.291 233 F HA 0.202 4.763 4.527 0.057 0.000 0.368 233 F C -0.836 174.980 175.800 0.027 0.000 1.085 233 F CA -1.016 56.974 58.000 -0.017 0.000 1.165 233 F CB -0.041 39.037 39.000 0.130 0.000 1.429 233 F HN -0.167 nan 8.300 nan 0.000 0.503 234 Y N 2.814 123.074 120.300 -0.066 0.000 2.880 234 Y HA 0.637 5.223 4.550 0.060 0.000 0.329 234 Y C 0.204 176.062 175.900 -0.070 0.000 1.156 234 Y CA -1.365 56.636 58.100 -0.166 0.000 1.348 234 Y CB 0.421 38.716 38.460 -0.275 0.000 1.280 234 Y HN 0.513 nan 8.280 nan 0.000 0.516 235 G N 2.875 111.670 108.800 -0.009 0.000 2.400 235 G HA2 0.200 4.196 3.960 0.060 0.000 0.333 235 G HA3 0.200 4.196 3.960 0.060 0.000 0.333 235 G C 0.087 174.917 174.900 -0.115 0.000 1.143 235 G CA -0.444 44.549 45.100 -0.179 0.000 0.914 235 G HN 0.692 nan 8.290 nan 0.000 0.480 236 H N 0.429 119.439 119.070 -0.099 0.000 2.428 236 H HA 0.056 4.648 4.556 0.061 0.000 0.296 236 H C 0.519 175.831 175.328 -0.027 0.000 1.062 236 H CA 1.377 57.380 56.048 -0.075 0.000 1.350 236 H CB 0.442 30.150 29.762 -0.091 0.000 1.403 236 H HN 0.718 nan 8.280 nan 0.000 0.533 237 D N -1.809 118.643 120.400 0.085 0.000 2.664 237 D HA 0.064 4.740 4.640 0.060 0.000 0.292 237 D C 0.720 177.047 176.300 0.044 0.000 1.214 237 D CA -0.744 53.282 54.000 0.042 0.000 0.932 237 D CB 0.320 41.130 40.800 0.017 0.000 1.420 237 D HN -0.300 nan 8.370 nan 0.000 0.471 238 N N -0.431 118.294 118.700 0.042 0.000 2.007 238 N HA -0.183 4.593 4.740 0.060 0.000 0.197 238 N C 1.412 177.011 175.510 0.147 0.000 1.050 238 N CA 1.692 54.789 53.050 0.078 0.000 0.856 238 N CB -0.988 37.553 38.487 0.090 0.000 1.050 238 N HN 0.483 nan 8.380 nan 0.000 0.423 239 H N 0.279 119.342 119.070 -0.012 0.000 2.297 239 H HA -0.152 4.440 4.556 0.060 0.000 0.289 239 H C 1.667 176.987 175.328 -0.014 0.000 1.105 239 H CA 1.783 57.825 56.048 -0.010 0.000 1.219 239 H CB -0.810 28.951 29.762 -0.002 0.000 1.351 239 H HN 0.362 nan 8.280 nan 0.000 0.481 240 D N -0.538 119.931 120.400 0.115 0.000 2.178 240 D HA -0.129 4.547 4.640 0.060 0.000 0.201 240 D C 2.240 178.541 176.300 0.002 0.000 0.980 240 D CA 0.875 54.894 54.000 0.031 0.000 0.842 240 D CB -0.006 40.797 40.800 0.004 0.000 0.948 240 D HN 0.257 nan 8.370 nan 0.000 0.472 241 Q N -0.347 119.465 119.800 0.021 0.000 2.079 241 Q HA -0.045 4.331 4.340 0.060 0.000 0.200 241 Q C 1.957 177.937 176.000 -0.033 0.000 0.974 241 Q CA 0.901 56.715 55.803 0.018 0.000 0.840 241 Q CB -0.440 28.317 28.738 0.031 0.000 0.898 241 Q HN 0.378 nan 8.270 nan 0.000 0.430 242 L N -0.758 120.442 121.223 -0.039 0.000 2.141 242 L HA -0.070 4.306 4.340 0.060 0.000 0.209 242 L C 1.875 178.720 176.870 -0.041 0.000 1.094 242 L CA 1.157 55.959 54.840 -0.063 0.000 0.763 242 L CB -0.274 41.740 42.059 -0.074 0.000 0.908 242 L HN 0.112 nan 8.230 nan 0.000 0.437 243 V N -0.837 119.058 119.914 -0.031 0.000 2.379 243 V HA -0.201 3.955 4.120 0.060 0.000 0.245 243 V C 2.611 178.660 176.094 -0.075 0.000 1.044 243 V CA 1.355 63.630 62.300 -0.042 0.000 1.036 243 V CB -0.579 31.229 31.823 -0.025 0.000 0.664 243 V HN 0.326 nan 8.190 nan 0.000 0.453 244 K N 0.239 120.617 120.400 -0.037 0.000 2.057 244 K HA -0.014 4.342 4.320 0.060 0.000 0.207 244 K C 1.851 178.493 176.600 0.069 0.000 1.049 244 K CA 1.404 57.706 56.287 0.026 0.000 0.931 244 K CB -0.684 31.870 32.500 0.090 0.000 0.714 244 K HN 0.411 nan 8.250 nan 0.000 0.440 245 I N 0.362 120.877 120.570 -0.093 0.000 2.113 245 I HA -0.302 3.904 4.170 0.060 0.000 0.238 245 I C 2.166 178.298 176.117 0.024 0.000 1.070 245 I CA 1.459 62.623 61.300 -0.226 0.000 1.332 245 I CB -0.450 37.349 38.000 -0.334 0.000 1.044 245 I HN 0.073 nan 8.210 nan 0.000 0.402 246 A N 0.539 123.396 122.820 0.061 0.000 2.024 246 A HA -0.241 4.115 4.320 0.060 0.000 0.220 246 A C 2.229 179.812 177.584 -0.001 0.000 1.164 246 A CA 1.701 53.813 52.037 0.125 0.000 0.643 246 A CB -0.529 18.546 19.000 0.124 0.000 0.806 246 A HN 0.381 nan 8.150 nan 0.000 0.451 247 K N -0.821 119.468 120.400 -0.184 0.000 2.365 247 K HA 0.050 4.406 4.320 0.060 0.000 0.199 247 K C 1.542 178.133 176.600 -0.014 0.000 1.045 247 K CA 0.990 57.115 56.287 -0.270 0.000 0.962 247 K CB 0.005 32.317 32.500 -0.313 0.000 0.759 247 K HN 0.369 nan 8.250 nan 0.000 0.469 248 V N 0.694 120.663 119.914 0.092 0.000 2.521 248 V HA -0.059 4.097 4.120 0.060 0.000 0.239 248 V C 1.809 177.904 176.094 0.001 0.000 1.053 248 V CA 0.936 63.308 62.300 0.119 0.000 1.073 248 V CB -0.061 31.947 31.823 0.308 0.000 0.746 248 V HN 0.219 nan 8.190 nan 0.000 0.476 249 L N 0.338 121.591 121.223 0.049 0.000 2.492 249 L HA 0.351 4.727 4.340 0.060 0.000 0.223 249 L C 1.104 178.049 176.870 0.125 0.000 1.132 249 L CA 0.849 55.695 54.840 0.009 0.000 0.850 249 L CB -0.705 41.266 42.059 -0.146 0.000 0.966 249 L HN 0.581 nan 8.230 nan 0.000 0.454 250 G N -0.170 108.729 108.800 0.165 0.000 2.705 250 G HA2 -0.261 3.735 3.960 0.060 0.000 0.686 250 G HA3 -0.261 3.735 3.960 0.060 0.000 0.686 250 G C 0.289 175.335 174.900 0.242 0.000 1.285 250 G CA -0.089 45.120 45.100 0.183 0.000 0.800 250 G HN 0.060 nan 8.290 nan 0.000 0.611 251 T N -0.882 113.776 114.554 0.174 0.000 3.065 251 T HA 0.092 4.479 4.350 0.060 0.000 0.252 251 T C 1.753 176.484 174.700 0.051 0.000 1.099 251 T CA 1.732 63.895 62.100 0.106 0.000 1.063 251 T CB -0.228 68.696 68.868 0.094 0.000 0.948 251 T HN 0.495 nan 8.240 nan 0.000 0.506 252 D N 1.268 121.712 120.400 0.074 0.000 2.084 252 D HA -0.034 4.642 4.640 0.060 0.000 0.194 252 D C 2.285 178.627 176.300 0.070 0.000 0.990 252 D CA 1.533 55.567 54.000 0.057 0.000 0.826 252 D CB -0.813 40.024 40.800 0.061 0.000 0.971 252 D HN 0.537 nan 8.370 nan 0.000 0.453 253 G N 1.130 110.016 108.800 0.143 0.000 2.469 253 G HA2 -0.250 3.746 3.960 0.060 0.000 0.219 253 G HA3 -0.250 3.746 3.960 0.060 0.000 0.219 253 G C 1.638 176.543 174.900 0.009 0.000 1.150 253 G CA 0.827 46.057 45.100 0.218 0.000 0.763 253 G HN 0.243 nan 8.290 nan 0.000 0.561 254 L N 1.231 122.264 121.223 -0.317 0.000 2.017 254 L HA 0.003 4.380 4.340 0.060 0.000 0.208 254 L C 2.313 179.088 176.870 -0.158 0.000 1.073 254 L CA 1.921 56.375 54.840 -0.643 0.000 0.745 254 L CB -0.680 41.032 42.059 -0.578 0.000 0.894 254 L HN 0.103 nan 8.230 nan 0.000 0.432 255 N N -0.417 118.235 118.700 -0.079 0.000 2.120 255 N HA -0.152 4.624 4.740 0.060 0.000 0.188 255 N C 1.917 177.425 175.510 -0.003 0.000 1.024 255 N CA 1.720 54.748 53.050 -0.035 0.000 0.852 255 N CB -0.589 37.885 38.487 -0.022 0.000 1.003 255 N HN 0.291 nan 8.380 nan 0.000 0.424 256 V N 1.370 121.303 119.914 0.032 0.000 2.231 256 V HA -0.293 3.863 4.120 0.060 0.000 0.248 256 V C 2.147 178.294 176.094 0.088 0.000 1.054 256 V CA 1.840 64.175 62.300 0.059 0.000 1.015 256 V CB -0.876 31.003 31.823 0.094 0.000 0.638 256 V HN 0.252 nan 8.190 nan 0.000 0.444 257 Y N 0.655 120.956 120.300 0.000 0.000 2.030 257 Y HA -0.291 4.296 4.550 0.061 0.000 0.274 257 Y C 2.274 178.233 175.900 0.098 0.000 1.153 257 Y CA 1.964 60.109 58.100 0.077 0.000 1.115 257 Y CB -0.703 37.763 38.460 0.011 0.000 0.969 257 Y HN 0.142 nan 8.280 nan 0.000 0.488 258 L N 0.422 121.526 121.223 -0.199 0.000 2.021 258 L HA -0.348 4.028 4.340 0.060 0.000 0.215 258 L C 2.204 178.988 176.870 -0.144 0.000 1.074 258 L CA 1.910 56.604 54.840 -0.244 0.000 0.760 258 L CB -0.782 41.199 42.059 -0.129 0.000 0.889 258 L HN 0.306 nan 8.230 nan 0.000 0.433 259 N N -0.233 118.412 118.700 -0.091 0.000 2.331 259 N HA -0.164 4.612 4.740 0.060 0.000 0.180 259 N C 1.693 177.139 175.510 -0.106 0.000 1.019 259 N CA 0.894 53.898 53.050 -0.077 0.000 0.881 259 N CB -0.142 38.314 38.487 -0.052 0.000 0.972 259 N HN 0.364 nan 8.380 nan 0.000 0.435 260 K N 0.098 120.410 120.400 -0.147 0.000 2.026 260 K HA -0.120 4.236 4.320 0.060 0.000 0.208 260 K C 0.807 177.163 176.600 -0.408 0.000 1.048 260 K CA 1.299 57.407 56.287 -0.298 0.000 0.929 260 K CB -0.126 32.137 32.500 -0.396 0.000 0.713 260 K HN 0.154 nan 8.250 nan 0.000 0.439 261 Y N 0.549 120.766 120.300 -0.139 0.000 2.457 261 Y HA 0.289 4.873 4.550 0.058 0.000 0.263 261 Y C -0.307 175.533 175.900 -0.099 0.000 1.164 261 Y CA -0.097 57.938 58.100 -0.110 0.000 1.274 261 Y CB 0.392 38.767 38.460 -0.141 0.000 1.097 261 Y HN 0.004 nan 8.280 nan 0.000 0.523 262 R N 0.461 120.953 120.500 -0.013 0.000 3.184 262 R HA -0.168 4.208 4.340 0.060 0.000 0.257 262 R C -1.317 174.969 176.300 -0.023 0.000 0.999 262 R CA 0.425 56.512 56.100 -0.022 0.000 0.670 262 R CB -2.652 27.642 30.300 -0.010 0.000 1.197 262 R HN 0.293 nan 8.270 nan 0.000 0.419 263 I N 1.096 121.635 120.570 -0.051 0.000 2.436 263 I HA 0.198 4.404 4.170 0.060 0.000 0.289 263 I C 0.494 176.572 176.117 -0.064 0.000 1.010 263 I CA -0.590 60.672 61.300 -0.063 0.000 1.098 263 I CB 1.757 39.691 38.000 -0.109 0.000 1.266 263 I HN 0.102 nan 8.210 nan 0.000 0.434 264 E N 7.181 127.353 120.200 -0.047 0.000 2.129 264 E HA 0.551 4.937 4.350 0.060 0.000 0.268 264 E C -0.952 175.622 176.600 -0.044 0.000 0.900 264 E CA -0.793 55.582 56.400 -0.043 0.000 0.755 264 E CB 1.847 31.529 29.700 -0.031 0.000 1.117 264 E HN 0.451 nan 8.360 nan 0.000 0.410 265 L N 2.162 123.353 121.223 -0.053 0.000 2.473 265 L HA 0.061 4.437 4.340 0.060 0.000 0.268 265 L C 0.972 177.813 176.870 -0.048 0.000 1.215 265 L CA -0.270 54.532 54.840 -0.063 0.000 0.823 265 L CB 0.265 42.276 42.059 -0.081 0.000 1.099 265 L HN 0.712 nan 8.230 nan 0.000 0.483 266 D N 2.287 122.655 120.400 -0.054 0.000 2.458 266 D HA 0.007 4.683 4.640 0.060 0.000 0.243 266 D C -1.924 174.358 176.300 -0.029 0.000 1.146 266 D CA -1.231 52.756 54.000 -0.020 0.000 0.877 266 D CB 1.735 42.547 40.800 0.021 0.000 1.176 266 D HN 0.211 nan 8.370 nan 0.000 0.461 267 P HA -0.160 nan 4.420 nan 0.000 0.218 267 P C 1.289 178.590 177.300 0.002 0.000 1.149 267 P CA 0.981 64.076 63.100 -0.008 0.000 0.817 267 P CB 0.064 31.763 31.700 -0.002 0.000 0.785 268 Q N -0.268 119.547 119.800 0.025 0.000 2.079 268 Q HA -0.162 4.214 4.340 0.060 0.000 0.200 268 Q C 1.986 178.007 176.000 0.035 0.000 0.974 268 Q CA 1.191 57.023 55.803 0.048 0.000 0.840 268 Q CB -0.679 28.112 28.738 0.088 0.000 0.898 268 Q HN 0.140 nan 8.270 nan 0.000 0.430 269 L N 1.423 122.630 121.223 -0.027 0.000 1.994 269 L HA -0.177 4.199 4.340 0.060 0.000 0.208 269 L C 2.283 179.092 176.870 -0.101 0.000 1.071 269 L CA 2.408 57.134 54.840 -0.190 0.000 0.745 269 L CB -0.786 40.974 42.059 -0.499 0.000 0.892 269 L HN 0.306 nan 8.230 nan 0.000 0.431 270 E N -0.622 119.533 120.200 -0.076 0.000 2.114 270 E HA -0.292 4.094 4.350 0.060 0.000 0.199 270 E C 2.013 178.601 176.600 -0.019 0.000 1.008 270 E CA 1.493 57.866 56.400 -0.046 0.000 0.810 270 E CB -0.245 29.432 29.700 -0.038 0.000 0.739 270 E HN 0.670 nan 8.360 nan 0.000 0.456 271 A N 0.284 123.099 122.820 -0.008 0.000 2.014 271 A HA -0.087 4.269 4.320 0.060 0.000 0.218 271 A C 1.983 179.580 177.584 0.022 0.000 1.163 271 A CA 0.593 52.633 52.037 0.005 0.000 0.652 271 A CB -0.202 18.803 19.000 0.009 0.000 0.808 271 A HN 0.234 nan 8.150 nan 0.000 0.449 272 L N -0.353 120.887 121.223 0.028 0.000 2.027 272 L HA -0.099 4.277 4.340 0.060 0.000 0.206 272 L C 2.658 179.575 176.870 0.079 0.000 1.074 272 L CA 1.350 56.220 54.840 0.050 0.000 0.745 272 L CB -1.438 40.652 42.059 0.052 0.000 0.898 272 L HN 0.228 nan 8.230 nan 0.000 0.433 273 V N -0.274 119.675 119.914 0.058 0.000 2.219 273 V HA -0.132 4.024 4.120 0.060 0.000 0.248 273 V C 1.921 178.140 176.094 0.208 0.000 1.053 273 V CA 1.775 64.141 62.300 0.109 0.000 1.009 273 V CB -1.274 30.574 31.823 0.042 0.000 0.636 273 V HN 0.680 nan 8.190 nan 0.000 0.445 274 G N -0.028 108.812 108.800 0.067 0.000 2.509 274 G HA2 -0.243 3.753 3.960 0.060 0.000 0.259 274 G HA3 -0.243 3.753 3.960 0.060 0.000 0.259 274 G C -0.098 174.728 174.900 -0.124 0.000 1.169 274 G CA 0.285 45.362 45.100 -0.039 0.000 0.953 274 G HN 0.476 nan 8.290 nan 0.000 0.563 275 R N 1.084 121.357 120.500 -0.378 0.000 2.510 275 R HA 0.472 4.848 4.340 0.060 0.000 0.294 275 R C -1.146 174.793 176.300 -0.601 0.000 1.056 275 R CA -0.516 55.395 56.100 -0.314 0.000 0.918 275 R CB 1.339 31.535 30.300 -0.173 0.000 1.187 275 R HN 0.765 nan 8.270 nan 0.000 0.437 276 H N 0.272 119.351 119.070 0.015 0.000 2.679 276 H HA 0.233 4.825 4.556 0.060 0.000 0.360 276 H C 0.069 175.407 175.328 0.018 0.000 1.105 276 H CA -0.576 55.481 56.048 0.016 0.000 1.196 276 H CB 2.375 32.152 29.762 0.026 0.000 1.636 276 H HN 0.602 nan 8.280 nan 0.000 0.531 277 S N 2.559 118.319 115.700 0.099 0.000 2.580 277 S HA 0.178 4.684 4.470 0.060 0.000 0.274 277 S C 0.493 175.129 174.600 0.059 0.000 1.329 277 S CA -0.889 57.346 58.200 0.057 0.000 1.036 277 S CB 1.437 64.650 63.200 0.023 0.000 0.919 277 S HN 0.688 nan 8.310 nan 0.000 0.515 278 R N 1.616 122.138 120.500 0.037 0.000 2.570 278 R HA 0.122 4.498 4.340 0.060 0.000 0.277 278 R C -0.588 175.682 176.300 -0.050 0.000 1.039 278 R CA 0.069 56.167 56.100 -0.003 0.000 1.065 278 R CB 0.301 30.594 30.300 -0.012 0.000 0.964 278 R HN 0.533 nan 8.270 nan 0.000 0.428 279 K N 6.697 127.039 120.400 -0.098 0.000 2.263 279 K HA 0.318 4.674 4.320 0.060 0.000 0.272 279 K C -2.279 174.199 176.600 -0.204 0.000 1.033 279 K CA -2.244 53.972 56.287 -0.118 0.000 0.884 279 K CB 1.389 33.828 32.500 -0.101 0.000 1.107 279 K HN 0.581 nan 8.250 nan 0.000 0.460 280 P HA -0.056 nan 4.420 nan 0.000 0.269 280 P C 0.402 177.642 177.300 -0.101 0.000 1.211 280 P CA 0.009 63.024 63.100 -0.141 0.000 0.781 280 P CB 0.514 32.203 31.700 -0.019 0.000 0.877 281 W N 0.320 121.734 121.300 0.189 0.000 2.402 281 W HA -0.041 4.659 4.660 0.066 0.000 0.286 281 W C 2.304 179.019 176.519 0.328 0.000 1.221 281 W CA 0.114 57.611 57.345 0.253 0.000 1.257 281 W CB -0.625 28.971 29.460 0.227 0.000 1.120 281 W HN 0.251 nan 8.180 nan 0.000 0.551 282 L N 0.644 122.116 121.223 0.415 0.000 2.362 282 L HA -0.151 4.225 4.340 0.060 0.000 0.219 282 L C 1.876 178.861 176.870 0.192 0.000 1.134 282 L CA 1.131 56.161 54.840 0.317 0.000 0.807 282 L CB -0.567 41.616 42.059 0.208 0.000 0.927 282 L HN 0.033 nan 8.230 nan 0.000 0.447 283 K N -0.432 120.010 120.400 0.070 0.000 2.574 283 K HA -0.091 4.265 4.320 0.060 0.000 0.193 283 K C 1.096 177.483 176.600 -0.356 0.000 1.035 283 K CA 0.888 57.072 56.287 -0.171 0.000 0.982 283 K CB 0.058 32.372 32.500 -0.310 0.000 0.795 283 K HN 0.259 nan 8.250 nan 0.000 0.491 284 F N 0.062 119.949 119.950 -0.104 0.000 2.678 284 F HA 0.202 4.766 4.527 0.062 0.000 0.305 284 F C 0.935 176.774 175.800 0.065 0.000 1.090 284 F CA -0.642 57.245 58.000 -0.189 0.000 1.272 284 F CB 0.181 38.762 39.000 -0.699 0.000 1.060 284 F HN -0.054 nan 8.300 nan 0.000 0.576 285 M N 2.604 122.391 119.600 0.312 0.000 2.228 285 M HA 0.208 4.724 4.480 0.060 0.000 0.351 285 M C -0.548 175.857 176.300 0.176 0.000 1.233 285 M CA 0.166 55.651 55.300 0.309 0.000 1.129 285 M CB 0.444 33.197 32.600 0.256 0.000 1.604 285 M HN 0.299 nan 8.290 nan 0.000 0.457 286 N N 3.647 122.448 118.700 0.168 0.000 3.243 286 N HA 0.576 5.352 4.740 0.060 0.000 0.280 286 N C -0.086 175.486 175.510 0.103 0.000 1.545 286 N CA -0.255 52.861 53.050 0.109 0.000 0.854 286 N CB 0.396 38.940 38.487 0.094 0.000 1.612 286 N HN 0.539 nan 8.380 nan 0.000 0.577 287 A N 0.028 122.893 122.820 0.074 0.000 1.859 287 A HA -0.259 4.097 4.320 0.060 0.000 0.218 287 A C 1.648 179.280 177.584 0.081 0.000 1.209 287 A CA 2.604 54.678 52.037 0.062 0.000 0.639 287 A CB -1.530 17.492 19.000 0.038 0.000 0.835 287 A HN 0.849 nan 8.150 nan 0.000 0.450 288 D N -0.263 120.189 120.400 0.087 0.000 2.182 288 D HA -0.162 4.515 4.640 0.060 0.000 0.201 288 D C 1.367 177.793 176.300 0.210 0.000 0.986 288 D CA 1.641 55.706 54.000 0.109 0.000 0.847 288 D CB -0.174 40.682 40.800 0.094 0.000 0.942 288 D HN 0.674 nan 8.370 nan 0.000 0.467 289 N N -0.414 118.401 118.700 0.192 0.000 2.205 289 N HA -0.073 4.703 4.740 0.060 0.000 0.201 289 N C 1.347 176.929 175.510 0.120 0.000 1.128 289 N CA 0.315 53.459 53.050 0.156 0.000 0.867 289 N CB -0.698 37.867 38.487 0.131 0.000 0.996 289 N HN 0.339 nan 8.380 nan 0.000 0.503 290 Q N 0.981 120.885 119.800 0.172 0.000 2.291 290 Q HA -0.228 4.148 4.340 0.060 0.000 0.205 290 Q C 1.028 177.101 176.000 0.122 0.000 0.970 290 Q CA 1.390 57.267 55.803 0.122 0.000 0.876 290 Q CB -0.798 28.008 28.738 0.115 0.000 0.935 290 Q HN 0.832 nan 8.270 nan 0.000 0.455 291 H N -1.169 117.906 119.070 0.009 0.000 2.563 291 H HA 0.139 4.732 4.556 0.062 0.000 0.272 291 H C 1.080 176.403 175.328 -0.009 0.000 1.005 291 H CA 0.631 56.681 56.048 0.005 0.000 1.171 291 H CB 0.129 29.896 29.762 0.010 0.000 1.351 291 H HN 0.300 nan 8.280 nan 0.000 0.602 292 L N 0.032 121.057 121.223 -0.331 0.000 2.878 292 L HA 0.188 4.565 4.340 0.060 0.000 0.253 292 L C 0.615 177.326 176.870 -0.266 0.000 1.135 292 L CA -0.180 54.450 54.840 -0.350 0.000 0.943 292 L CB 1.119 42.883 42.059 -0.492 0.000 1.307 292 L HN 0.128 nan 8.230 nan 0.000 0.545 293 V N -0.573 119.219 119.914 -0.204 0.000 3.337 293 V HA 0.100 4.256 4.120 0.060 0.000 0.343 293 V C 1.315 177.354 176.094 -0.092 0.000 1.302 293 V CA -0.144 62.023 62.300 -0.222 0.000 1.268 293 V CB -1.331 30.438 31.823 -0.090 0.000 1.185 293 V HN 0.399 nan 8.190 nan 0.000 0.447 294 S N 0.914 116.591 115.700 -0.038 0.000 2.592 294 S HA 0.163 4.669 4.470 0.060 0.000 0.256 294 S C -1.163 173.454 174.600 0.028 0.000 1.369 294 S CA -0.409 57.801 58.200 0.018 0.000 0.984 294 S CB 0.085 63.311 63.200 0.042 0.000 0.919 294 S HN 0.234 nan 8.310 nan 0.000 0.576 295 P HA -0.109 nan 4.420 nan 0.000 0.216 295 P C 1.431 178.779 177.300 0.079 0.000 1.153 295 P CA 1.253 64.393 63.100 0.067 0.000 0.858 295 P CB -0.006 31.735 31.700 0.067 0.000 0.789 296 E N -0.652 119.617 120.200 0.116 0.000 2.106 296 E HA -0.099 4.287 4.350 0.060 0.000 0.192 296 E C 2.056 178.687 176.600 0.050 0.000 0.984 296 E CA 1.228 57.747 56.400 0.199 0.000 0.806 296 E CB -0.767 29.101 29.700 0.279 0.000 0.750 296 E HN 0.167 nan 8.360 nan 0.000 0.458 297 A N 1.895 124.689 122.820 -0.044 0.000 1.858 297 A HA -0.175 4.181 4.320 0.060 0.000 0.216 297 A C 2.206 179.641 177.584 -0.249 0.000 1.190 297 A CA 1.187 53.031 52.037 -0.321 0.000 0.617 297 A CB -0.495 18.370 19.000 -0.225 0.000 0.827 297 A HN 0.107 nan 8.150 nan 0.000 0.443 298 I N 0.453 120.907 120.570 -0.192 0.000 2.163 298 I HA -0.229 3.977 4.170 0.060 0.000 0.243 298 I C 2.181 178.193 176.117 -0.176 0.000 1.085 298 I CA 2.204 63.383 61.300 -0.203 0.000 1.347 298 I CB -1.559 36.444 38.000 0.003 0.000 1.044 298 I HN 0.494 nan 8.210 nan 0.000 0.408 299 D N 0.422 120.800 120.400 -0.036 0.000 2.104 299 D HA -0.282 4.395 4.640 0.060 0.000 0.194 299 D C 2.215 178.479 176.300 -0.060 0.000 0.994 299 D CA 1.193 55.221 54.000 0.047 0.000 0.830 299 D CB -0.162 40.754 40.800 0.192 0.000 0.959 299 D HN 0.197 nan 8.370 nan 0.000 0.452 300 F N 0.595 120.270 119.950 -0.458 0.000 2.075 300 F HA -0.088 4.470 4.527 0.051 0.000 0.297 300 F C 1.953 177.431 175.800 -0.536 0.000 1.113 300 F CA 1.085 58.607 58.000 -0.797 0.000 1.218 300 F CB -0.894 37.326 39.000 -1.301 0.000 0.984 300 F HN 0.105 nan 8.300 nan 0.000 0.472 301 L N 0.988 121.788 121.223 -0.704 0.000 2.012 301 L HA -0.237 4.139 4.340 0.060 0.000 0.210 301 L C 2.035 178.465 176.870 -0.733 0.000 1.073 301 L CA 2.555 56.926 54.840 -0.782 0.000 0.748 301 L CB -1.326 40.245 42.059 -0.813 0.000 0.891 301 L HN 0.296 nan 8.230 nan 0.000 0.431 302 D N -0.756 119.303 120.400 -0.569 0.000 2.190 302 D HA -0.235 4.441 4.640 0.060 0.000 0.200 302 D C 1.860 178.102 176.300 -0.098 0.000 0.992 302 D CA 1.462 55.357 54.000 -0.175 0.000 0.854 302 D CB 0.025 40.860 40.800 0.059 0.000 0.936 302 D HN 0.407 nan 8.370 nan 0.000 0.462 303 K N -0.776 119.514 120.400 -0.183 0.000 2.426 303 K HA 0.129 4.485 4.320 0.060 0.000 0.193 303 K C 1.576 178.067 176.600 -0.182 0.000 1.028 303 K CA 0.069 56.289 56.287 -0.112 0.000 1.047 303 K CB 0.529 33.005 32.500 -0.041 0.000 0.821 303 K HN 0.252 nan 8.250 nan 0.000 0.513 304 L N 0.131 121.143 121.223 -0.352 0.000 2.262 304 L HA 0.101 4.477 4.340 0.060 0.000 0.197 304 L C 0.797 177.536 176.870 -0.219 0.000 1.073 304 L CA 0.266 54.904 54.840 -0.335 0.000 0.800 304 L CB 0.079 41.795 42.059 -0.572 0.000 0.987 304 L HN 0.079 nan 8.230 nan 0.000 0.470 305 L N 2.669 123.708 121.223 -0.307 0.000 2.384 305 L HA 0.167 4.543 4.340 0.060 0.000 0.258 305 L C -0.346 176.575 176.870 0.085 0.000 1.266 305 L CA -0.007 54.677 54.840 -0.260 0.000 1.162 305 L CB -0.539 41.302 42.059 -0.363 0.000 1.375 305 L HN 0.171 nan 8.230 nan 0.000 0.420 306 R N 0.733 121.346 120.500 0.188 0.000 2.599 306 R HA 0.227 4.603 4.340 0.060 0.000 0.295 306 R C 0.186 176.550 176.300 0.106 0.000 0.963 306 R CA -0.781 55.396 56.100 0.127 0.000 0.883 306 R CB 1.411 31.778 30.300 0.112 0.000 1.171 306 R HN 0.176 nan 8.270 nan 0.000 0.450 307 Y N 0.215 120.489 120.300 -0.044 0.000 2.128 307 Y HA -0.186 4.401 4.550 0.061 0.000 0.284 307 Y C 1.177 176.687 175.900 -0.649 0.000 1.154 307 Y CA 1.363 59.137 58.100 -0.543 0.000 1.149 307 Y CB -0.006 37.960 38.460 -0.824 0.000 0.976 307 Y HN 0.450 nan 8.280 nan 0.000 0.505 308 D N 0.528 120.899 120.400 -0.049 0.000 2.346 308 D HA -0.068 4.608 4.640 0.060 0.000 0.260 308 D C 1.250 177.612 176.300 0.104 0.000 1.252 308 D CA 0.112 54.228 54.000 0.194 0.000 0.895 308 D CB 0.156 41.130 40.800 0.290 0.000 1.097 308 D HN 0.470 nan 8.370 nan 0.000 0.489 309 H N 2.805 121.953 119.070 0.130 0.000 2.456 309 H HA -0.105 4.487 4.556 0.059 0.000 0.296 309 H C 0.957 176.363 175.328 0.130 0.000 1.079 309 H CA 0.784 56.892 56.048 0.100 0.000 1.322 309 H CB 0.004 29.799 29.762 0.055 0.000 1.388 309 H HN 0.531 nan 8.280 nan 0.000 0.538 310 Q N 0.621 120.276 119.800 -0.242 0.000 2.297 310 Q HA -0.064 4.313 4.340 0.060 0.000 0.204 310 Q C 1.520 177.537 176.000 0.029 0.000 0.962 310 Q CA 1.067 56.833 55.803 -0.061 0.000 0.879 310 Q CB 0.196 28.906 28.738 -0.046 0.000 0.947 310 Q HN 0.725 nan 8.270 nan 0.000 0.462 311 E N 0.218 120.450 120.200 0.054 0.000 2.385 311 E HA 0.026 4.412 4.350 0.060 0.000 0.194 311 E C 0.034 176.676 176.600 0.071 0.000 1.013 311 E CA -0.147 56.294 56.400 0.070 0.000 0.866 311 E CB 0.300 30.053 29.700 0.087 0.000 0.832 311 E HN 0.183 nan 8.360 nan 0.000 0.500 312 R N 1.347 121.897 120.500 0.082 0.000 2.643 312 R HA 0.144 4.520 4.340 0.060 0.000 0.270 312 R C 0.278 176.616 176.300 0.064 0.000 1.061 312 R CA -0.203 55.940 56.100 0.072 0.000 1.107 312 R CB 0.541 30.904 30.300 0.104 0.000 0.999 312 R HN 0.033 nan 8.270 nan 0.000 0.460 313 L N 1.442 122.692 121.223 0.045 0.000 2.492 313 L HA -0.022 4.354 4.340 0.060 0.000 0.280 313 L C 1.233 178.154 176.870 0.084 0.000 1.240 313 L CA 0.356 55.240 54.840 0.073 0.000 0.831 313 L CB 0.028 42.148 42.059 0.102 0.000 1.100 313 L HN 0.779 nan 8.230 nan 0.000 0.505 314 T N -1.451 113.155 114.554 0.086 0.000 2.881 314 T HA 0.440 4.826 4.350 0.060 0.000 0.278 314 T C 0.978 175.747 174.700 0.114 0.000 0.982 314 T CA -0.278 61.879 62.100 0.095 0.000 0.989 314 T CB 1.541 70.439 68.868 0.050 0.000 1.058 314 T HN 0.618 nan 8.240 nan 0.000 0.529 315 A N 0.315 123.222 122.820 0.146 0.000 1.933 315 A HA 0.043 4.399 4.320 0.060 0.000 0.218 315 A C 2.143 179.745 177.584 0.030 0.000 1.175 315 A CA 1.376 53.461 52.037 0.080 0.000 0.628 315 A CB -1.048 17.980 19.000 0.048 0.000 0.814 315 A HN 0.788 nan 8.150 nan 0.000 0.444 316 L N 0.223 121.478 121.223 0.054 0.000 1.994 316 L HA -0.170 4.206 4.340 0.060 0.000 0.208 316 L C 2.278 179.172 176.870 0.040 0.000 1.071 316 L CA 2.483 57.340 54.840 0.028 0.000 0.745 316 L CB -0.696 41.389 42.059 0.042 0.000 0.892 316 L HN 0.533 nan 8.230 nan 0.000 0.431 317 E N -0.447 119.791 120.200 0.065 0.000 2.085 317 E HA -0.273 4.113 4.350 0.060 0.000 0.194 317 E C 2.157 178.853 176.600 0.159 0.000 0.994 317 E CA 1.218 57.677 56.400 0.099 0.000 0.801 317 E CB -0.404 29.358 29.700 0.104 0.000 0.743 317 E HN 0.660 nan 8.360 nan 0.000 0.453 318 A N 1.325 124.252 122.820 0.178 0.000 1.908 318 A HA -0.211 4.145 4.320 0.060 0.000 0.218 318 A C 2.167 179.844 177.584 0.155 0.000 1.181 318 A CA 1.634 53.842 52.037 0.285 0.000 0.627 318 A CB -0.542 18.651 19.000 0.321 0.000 0.818 318 A HN 0.165 nan 8.150 nan 0.000 0.445 319 M N -0.036 119.550 119.600 -0.023 0.000 2.460 319 M HA -0.082 4.434 4.480 0.060 0.000 0.263 319 M C 1.817 178.228 176.300 0.185 0.000 1.071 319 M CA 1.612 56.850 55.300 -0.103 0.000 1.096 319 M CB -0.445 32.006 32.600 -0.249 0.000 1.408 319 M HN 0.659 nan 8.290 nan 0.000 0.463 320 T N -3.820 110.837 114.554 0.172 0.000 3.086 320 T HA 0.031 4.417 4.350 0.060 0.000 0.250 320 T C 0.622 175.429 174.700 0.178 0.000 1.074 320 T CA -0.327 61.868 62.100 0.159 0.000 0.988 320 T CB -0.342 68.582 68.868 0.094 0.000 0.988 320 T HN 0.305 nan 8.240 nan 0.000 0.530 321 H N 2.723 121.891 119.070 0.162 0.000 2.897 321 H HA 0.130 4.711 4.556 0.041 0.000 0.347 321 H C -1.845 173.508 175.328 0.041 0.000 1.068 321 H CA -1.334 54.769 56.048 0.092 0.000 1.426 321 H CB 1.564 31.358 29.762 0.052 0.000 1.410 321 H HN -0.020 nan 8.280 nan 0.000 0.597 322 P HA -0.183 nan 4.420 nan 0.000 0.219 322 P C 1.203 178.496 177.300 -0.012 0.000 1.146 322 P CA 1.108 64.134 63.100 -0.123 0.000 0.808 322 P CB -0.263 31.314 31.700 -0.206 0.000 0.779 323 Y N -0.113 120.192 120.300 0.009 0.000 2.181 323 Y HA -0.216 4.363 4.550 0.048 0.000 0.284 323 Y C 1.334 176.896 175.900 -0.565 0.000 1.179 323 Y CA 1.635 59.529 58.100 -0.342 0.000 1.179 323 Y CB -0.913 37.070 38.460 -0.795 0.000 0.973 323 Y HN -0.124 nan 8.280 nan 0.000 0.519 324 F N 0.702 120.535 119.950 -0.194 0.000 2.645 324 F HA 0.106 4.654 4.527 0.035 0.000 0.300 324 F C 2.148 177.768 175.800 -0.300 0.000 1.115 324 F CA 0.172 57.964 58.000 -0.347 0.000 1.355 324 F CB -0.828 38.017 39.000 -0.258 0.000 1.026 324 F HN 0.237 nan 8.300 nan 0.000 0.536 325 Q N 0.611 120.366 119.800 -0.074 0.000 2.096 325 Q HA -0.304 4.072 4.340 0.060 0.000 0.204 325 Q C 1.975 177.929 176.000 -0.078 0.000 0.982 325 Q CA 2.028 57.791 55.803 -0.067 0.000 0.850 325 Q CB -0.542 28.160 28.738 -0.059 0.000 0.901 325 Q HN 0.560 nan 8.270 nan 0.000 0.422 326 Q N 0.251 120.010 119.800 -0.068 0.000 2.119 326 Q HA -0.112 4.264 4.340 0.060 0.000 0.201 326 Q C 2.165 178.193 176.000 0.047 0.000 0.972 326 Q CA 1.566 57.371 55.803 0.003 0.000 0.847 326 Q CB 0.165 28.939 28.738 0.059 0.000 0.903 326 Q HN 0.410 nan 8.270 nan 0.000 0.433 327 V N 0.895 120.785 119.914 -0.040 0.000 2.295 327 V HA -0.278 3.878 4.120 0.060 0.000 0.246 327 V C 2.351 178.284 176.094 -0.267 0.000 1.049 327 V CA 1.974 64.181 62.300 -0.155 0.000 1.024 327 V CB -0.591 30.943 31.823 -0.482 0.000 0.648 327 V HN 0.347 nan 8.190 nan 0.000 0.447 328 R N 0.291 120.568 120.500 -0.372 0.000 2.080 328 R HA -0.175 4.201 4.340 0.060 0.000 0.236 328 R C 2.496 178.739 176.300 -0.095 0.000 1.137 328 R CA 1.677 57.631 56.100 -0.243 0.000 0.943 328 R CB -0.805 29.402 30.300 -0.155 0.000 0.846 328 R HN 0.525 nan 8.270 nan 0.000 0.431 329 A N 1.279 124.058 122.820 -0.068 0.000 1.940 329 A HA -0.167 4.189 4.320 0.060 0.000 0.219 329 A C 2.379 179.945 177.584 -0.029 0.000 1.176 329 A CA 1.875 53.888 52.037 -0.040 0.000 0.631 329 A CB -0.665 18.312 19.000 -0.039 0.000 0.814 329 A HN 0.452 nan 8.150 nan 0.000 0.446 330 A N -0.653 122.156 122.820 -0.019 0.000 1.969 330 A HA -0.145 4.211 4.320 0.060 0.000 0.218 330 A C 1.992 179.580 177.584 0.007 0.000 1.169 330 A CA 1.755 53.789 52.037 -0.006 0.000 0.635 330 A CB -0.446 18.573 19.000 0.030 0.000 0.810 330 A HN 0.681 nan 8.150 nan 0.000 0.445 331 E N 0.065 120.271 120.200 0.010 0.000 2.106 331 E HA -0.153 4.233 4.350 0.060 0.000 0.192 331 E C 1.417 178.028 176.600 0.017 0.000 0.984 331 E CA 1.275 57.693 56.400 0.030 0.000 0.806 331 E CB -0.163 29.560 29.700 0.038 0.000 0.750 331 E HN 0.784 nan 8.360 nan 0.000 0.458 332 N N -0.281 118.421 118.700 0.003 0.000 2.461 332 N HA -0.017 4.759 4.740 0.060 0.000 0.188 332 N C -0.568 174.940 175.510 -0.004 0.000 1.134 332 N CA 0.344 53.395 53.050 0.002 0.000 0.878 332 N CB 0.554 39.039 38.487 -0.003 0.000 0.972 332 N HN 0.124 nan 8.380 nan 0.000 0.456 333 S N 0.000 115.695 115.700 -0.008 0.000 2.498 333 S HA 0.000 4.506 4.470 0.060 0.000 0.327 333 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 333 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 333 S HN 0.000 nan 8.310 nan 0.000 0.517