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 2foy_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYDDKNGPE QWSKLYPIAN GNNQSPVDIK TSETKHDTSL KPISVSYNPA DATA SEQUENCE TAKEIINVGH SFHVNFEDND NRSVLKGGPF SDSYRLFQFH FHWGSTNEHG DATA SEQUENCE SEHTVDGVKY SAELHVAHWN SAKYSSLAEA ASKADGLAVI GVLMKVGEAN DATA SEQUENCE PKLQKVLDAL QAIKTKGKRA PFTNFDPSTL LPSSLDFWTY PGSLTHPPLY DATA SEQUENCE ESVTWIICKE SISVSSEQLA QFRSLLSNVE GDNAVPMQHN NRPTQPLKGR DATA SEQUENCE TVRASF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.461 176.519 -0.097 0.000 1.175 5 W CA 0.000 57.300 57.345 -0.075 0.000 1.226 5 W CB 0.000 29.260 29.460 -0.334 0.000 1.126 6 G N -0.007 108.927 108.800 0.223 0.000 2.578 6 G HA2 0.490 4.443 3.960 -0.011 0.000 0.302 6 G HA3 0.490 4.443 3.960 -0.011 0.000 0.302 6 G C -2.037 172.909 174.900 0.076 0.000 1.243 6 G CA -0.436 44.625 45.100 -0.065 0.000 0.843 6 G HN 0.476 nan 8.290 nan 0.000 0.486 7 Y N 0.521 120.954 120.300 0.222 0.000 2.557 7 Y HA 0.347 4.889 4.550 -0.015 0.000 0.247 7 Y C 0.544 176.551 175.900 0.179 0.000 1.164 7 Y CA -0.529 57.700 58.100 0.216 0.000 1.218 7 Y CB 0.621 39.177 38.460 0.161 0.000 1.210 7 Y HN 0.320 nan 8.280 nan 0.000 0.529 8 D N 0.177 120.702 120.400 0.209 0.000 2.398 8 D HA -0.009 4.625 4.640 -0.011 0.000 0.247 8 D C 1.035 177.403 176.300 0.114 0.000 1.227 8 D CA 0.455 54.549 54.000 0.158 0.000 0.980 8 D CB 0.680 41.536 40.800 0.094 0.000 1.106 8 D HN 0.249 nan 8.370 nan 0.000 0.493 9 D N -0.309 120.141 120.400 0.084 0.000 2.117 9 D HA -0.192 4.441 4.640 -0.011 0.000 0.197 9 D C 1.471 177.794 176.300 0.038 0.000 0.987 9 D CA 1.131 55.158 54.000 0.046 0.000 0.829 9 D CB -0.003 40.818 40.800 0.036 0.000 0.961 9 D HN 0.088 nan 8.370 nan 0.000 0.460 10 K N 0.803 121.233 120.400 0.051 0.000 2.062 10 K HA -0.052 4.261 4.320 -0.011 0.000 0.205 10 K C 0.583 177.231 176.600 0.080 0.000 1.051 10 K CA 1.350 57.669 56.287 0.053 0.000 0.941 10 K CB -0.219 32.309 32.500 0.047 0.000 0.719 10 K HN 0.357 nan 8.250 nan 0.000 0.440 11 N N -0.854 117.911 118.700 0.110 0.000 2.338 11 N HA 0.209 4.943 4.740 -0.011 0.000 0.251 11 N C 0.198 175.878 175.510 0.283 0.000 1.199 11 N CA -0.216 52.952 53.050 0.197 0.000 0.879 11 N CB 0.526 39.121 38.487 0.181 0.000 1.159 11 N HN 0.126 nan 8.380 nan 0.000 0.514 12 G N 0.685 109.545 108.800 0.100 0.000 2.588 12 G HA2 0.281 4.235 3.960 -0.011 0.000 0.281 12 G HA3 0.281 4.235 3.960 -0.011 0.000 0.281 12 G C -1.442 173.042 174.900 -0.693 0.000 1.236 12 G CA -1.443 43.601 45.100 -0.094 0.000 0.969 12 G HN -0.063 nan 8.290 nan 0.000 0.504 13 P HA -0.176 nan 4.420 nan 0.000 0.218 13 P C 1.461 178.275 177.300 -0.810 0.000 1.154 13 P CA 1.473 63.485 63.100 -1.813 0.000 0.872 13 P CB 0.249 31.290 31.700 -1.098 0.000 0.790 14 E N -1.305 118.633 120.200 -0.436 0.000 2.333 14 E HA -0.156 4.188 4.350 -0.011 0.000 0.198 14 E C 1.696 178.230 176.600 -0.111 0.000 1.007 14 E CA 0.958 57.232 56.400 -0.209 0.000 0.845 14 E CB -0.374 29.243 29.700 -0.139 0.000 0.766 14 E HN 0.333 nan 8.360 nan 0.000 0.507 15 Q N -1.817 117.925 119.800 -0.097 0.000 2.246 15 Q HA 0.027 4.360 4.340 -0.011 0.000 0.222 15 Q C 1.057 177.186 176.000 0.215 0.000 0.851 15 Q CA -0.049 55.787 55.803 0.055 0.000 0.945 15 Q CB 0.081 28.866 28.738 0.078 0.000 1.122 15 Q HN 0.378 nan 8.270 nan 0.000 0.508 16 W N 2.269 123.589 121.300 0.033 0.000 2.331 16 W HA -0.156 4.496 4.660 -0.014 0.000 0.291 16 W C 2.348 178.921 176.519 0.090 0.000 1.214 16 W CA 1.523 58.904 57.345 0.059 0.000 1.228 16 W CB -1.222 28.219 29.460 -0.032 0.000 1.135 16 W HN 0.233 nan 8.180 nan 0.000 0.537 17 S N 0.109 115.968 115.700 0.264 0.000 2.419 17 S HA -0.220 4.243 4.470 -0.011 0.000 0.235 17 S C 1.686 176.355 174.600 0.115 0.000 1.019 17 S CA 1.413 59.713 58.200 0.167 0.000 0.982 17 S CB -0.499 62.763 63.200 0.103 0.000 0.789 17 S HN 0.337 nan 8.310 nan 0.000 0.490 18 K N 0.540 121.008 120.400 0.112 0.000 2.026 18 K HA 0.013 4.327 4.320 -0.011 0.000 0.208 18 K C 1.745 178.348 176.600 0.006 0.000 1.048 18 K CA 1.540 57.862 56.287 0.058 0.000 0.929 18 K CB -0.333 32.206 32.500 0.066 0.000 0.713 18 K HN 0.314 nan 8.250 nan 0.000 0.439 19 L N -1.087 120.136 121.223 -0.001 0.000 2.354 19 L HA 0.026 4.360 4.340 -0.011 0.000 0.212 19 L C 0.168 176.732 176.870 -0.509 0.000 1.091 19 L CA 0.871 55.570 54.840 -0.235 0.000 0.828 19 L CB 0.151 42.064 42.059 -0.243 0.000 0.973 19 L HN 0.062 nan 8.230 nan 0.000 0.461 20 Y N -1.222 119.068 120.300 -0.018 0.000 2.749 20 Y HA 0.329 4.872 4.550 -0.011 0.000 0.343 20 Y C -1.715 174.188 175.900 0.004 0.000 1.015 20 Y CA -2.218 55.856 58.100 -0.043 0.000 1.270 20 Y CB 0.587 38.965 38.460 -0.137 0.000 1.097 20 Y HN -0.069 nan 8.280 nan 0.000 0.571 21 P HA -0.240 nan 4.420 nan 0.000 0.217 21 P C 1.723 179.078 177.300 0.092 0.000 1.148 21 P CA 1.283 64.427 63.100 0.074 0.000 0.834 21 P CB 0.325 32.049 31.700 0.039 0.000 0.783 22 I N -0.575 120.062 120.570 0.112 0.000 2.850 22 I HA -0.144 4.020 4.170 -0.011 0.000 0.266 22 I C 1.832 178.010 176.117 0.101 0.000 1.257 22 I CA 0.477 61.840 61.300 0.105 0.000 1.465 22 I CB -0.978 37.096 38.000 0.124 0.000 1.091 22 I HN -0.155 nan 8.210 nan 0.000 0.467 23 A N 0.056 122.948 122.820 0.120 0.000 2.076 23 A HA -0.183 4.131 4.320 -0.011 0.000 0.220 23 A C 1.672 179.311 177.584 0.092 0.000 1.160 23 A CA 1.823 53.937 52.037 0.127 0.000 0.653 23 A CB -0.862 18.252 19.000 0.190 0.000 0.801 23 A HN 0.587 nan 8.150 nan 0.000 0.455 24 N N -0.413 118.333 118.700 0.077 0.000 2.321 24 N HA 0.328 5.062 4.740 -0.011 0.000 0.242 24 N C 0.715 176.257 175.510 0.053 0.000 1.141 24 N CA 0.445 53.528 53.050 0.055 0.000 0.864 24 N CB 0.606 39.120 38.487 0.045 0.000 1.100 24 N HN 0.415 nan 8.380 nan 0.000 0.510 25 G N -0.078 108.761 108.800 0.065 0.000 2.611 25 G HA2 -0.037 3.917 3.960 -0.011 0.000 0.273 25 G HA3 -0.037 3.917 3.960 -0.011 0.000 0.273 25 G C 0.706 175.643 174.900 0.061 0.000 1.305 25 G CA -0.363 44.776 45.100 0.065 0.000 1.010 25 G HN 0.233 nan 8.290 nan 0.000 0.509 26 N N 0.075 118.814 118.700 0.065 0.000 2.236 26 N HA 0.031 4.764 4.740 -0.011 0.000 0.196 26 N C 0.212 175.775 175.510 0.087 0.000 1.114 26 N CA 0.066 53.154 53.050 0.064 0.000 0.859 26 N CB 0.523 39.043 38.487 0.055 0.000 0.982 26 N HN 0.400 nan 8.380 nan 0.000 0.493 27 N N 0.875 119.639 118.700 0.107 0.000 2.536 27 N HA 0.089 4.823 4.740 -0.011 0.000 0.286 27 N C -0.579 175.035 175.510 0.174 0.000 1.577 27 N CA -0.116 53.024 53.050 0.150 0.000 0.883 27 N CB 1.111 39.684 38.487 0.142 0.000 1.390 27 N HN 0.056 nan 8.380 nan 0.000 0.491 28 Q N 0.611 120.496 119.800 0.141 0.000 2.260 28 Q HA 0.409 4.743 4.340 -0.011 0.000 0.242 28 Q C -0.102 175.981 176.000 0.138 0.000 0.932 28 Q CA 0.167 56.048 55.803 0.131 0.000 0.891 28 Q CB 1.825 30.614 28.738 0.085 0.000 1.222 28 Q HN 0.059 nan 8.270 nan 0.000 0.453 29 S N 1.995 117.764 115.700 0.115 0.000 2.599 29 S HA 0.662 5.126 4.470 -0.011 0.000 0.294 29 S C -2.366 172.171 174.600 -0.106 0.000 1.094 29 S CA -1.121 57.080 58.200 0.001 0.000 0.931 29 S CB 2.142 65.338 63.200 -0.006 0.000 1.093 29 S HN 0.454 nan 8.310 nan 0.000 0.488 30 P HA 0.518 nan 4.420 nan 0.000 0.282 30 P C -0.911 176.156 177.300 -0.388 0.000 1.287 30 P CA -0.416 62.281 63.100 -0.671 0.000 0.792 30 P CB 0.632 31.726 31.700 -1.009 0.000 1.163 31 V N -4.320 115.355 119.914 -0.398 0.000 3.160 31 V HA 0.596 4.710 4.120 -0.011 0.000 0.310 31 V C -1.087 174.883 176.094 -0.207 0.000 1.181 31 V CA -1.041 61.093 62.300 -0.277 0.000 1.047 31 V CB 1.517 33.102 31.823 -0.396 0.000 1.068 31 V HN 0.446 nan 8.190 nan 0.000 0.441 32 D N 0.648 120.935 120.400 -0.188 0.000 2.232 32 D HA 0.492 5.126 4.640 -0.011 0.000 0.242 32 D C -0.446 175.723 176.300 -0.218 0.000 1.093 32 D CA -0.295 53.613 54.000 -0.154 0.000 0.845 32 D CB 1.046 41.775 40.800 -0.118 0.000 1.124 32 D HN 0.671 nan 8.370 nan 0.000 0.467 33 I N 4.256 124.667 120.570 -0.264 0.000 2.301 33 I HA 0.160 4.323 4.170 -0.011 0.000 0.292 33 I C 0.293 176.204 176.117 -0.344 0.000 1.046 33 I CA -0.523 60.531 61.300 -0.410 0.000 1.282 33 I CB 0.699 38.267 38.000 -0.720 0.000 1.409 33 I HN 0.176 nan 8.210 nan 0.000 0.484 34 K N 4.862 125.110 120.400 -0.254 0.000 2.263 34 K HA 0.154 4.468 4.320 -0.011 0.000 0.282 34 K C 1.339 177.848 176.600 -0.150 0.000 1.089 34 K CA -0.202 55.987 56.287 -0.163 0.000 0.907 34 K CB 0.908 33.341 32.500 -0.112 0.000 1.148 34 K HN 0.668 nan 8.250 nan 0.000 0.470 35 T N -1.819 112.669 114.554 -0.110 0.000 2.897 35 T HA -0.208 4.136 4.350 -0.011 0.000 0.271 35 T C 1.820 176.530 174.700 0.017 0.000 1.084 35 T CA 1.719 63.815 62.100 -0.007 0.000 1.123 35 T CB -0.187 68.757 68.868 0.126 0.000 0.865 35 T HN 0.462 nan 8.240 nan 0.000 0.496 36 S N 0.566 116.263 115.700 -0.004 0.000 2.527 36 S HA 0.129 4.593 4.470 -0.011 0.000 0.222 36 S C 1.560 176.152 174.600 -0.013 0.000 0.985 36 S CA 0.306 58.507 58.200 0.001 0.000 0.921 36 S CB -0.121 63.078 63.200 -0.001 0.000 0.772 36 S HN 0.523 nan 8.310 nan 0.000 0.529 37 E N 1.805 121.985 120.200 -0.033 0.000 2.498 37 E HA 0.143 4.487 4.350 -0.011 0.000 0.203 37 E C 0.281 176.859 176.600 -0.037 0.000 1.013 37 E CA 0.101 56.479 56.400 -0.037 0.000 0.927 37 E CB 0.740 30.408 29.700 -0.053 0.000 1.012 37 E HN 0.723 nan 8.360 nan 0.000 0.482 38 T N -1.159 113.374 114.554 -0.035 0.000 2.907 38 T HA 0.223 4.567 4.350 -0.011 0.000 0.298 38 T C 0.137 174.833 174.700 -0.007 0.000 1.017 38 T CA -0.693 61.396 62.100 -0.019 0.000 1.118 38 T CB 1.433 70.315 68.868 0.023 0.000 0.948 38 T HN -0.124 nan 8.240 nan 0.000 0.531 39 K N 1.988 122.386 120.400 -0.004 0.000 2.293 39 K HA 0.141 4.455 4.320 -0.011 0.000 0.267 39 K C -0.098 176.496 176.600 -0.010 0.000 1.010 39 K CA -0.787 55.503 56.287 0.004 0.000 0.875 39 K CB 0.505 33.011 32.500 0.010 0.000 1.106 39 K HN 0.807 nan 8.250 nan 0.000 0.450 40 H N 2.728 121.737 119.070 -0.102 0.000 2.815 40 H HA 0.037 4.587 4.556 -0.010 0.000 0.350 40 H C -1.261 174.006 175.328 -0.102 0.000 1.080 40 H CA 0.778 56.740 56.048 -0.143 0.000 1.433 40 H CB 1.183 30.863 29.762 -0.137 0.000 1.432 40 H HN 0.709 nan 8.280 nan 0.000 0.592 41 D N 2.347 122.689 120.400 -0.097 0.000 2.686 41 D HA 0.093 4.727 4.640 -0.011 0.000 0.249 41 D C 0.677 176.993 176.300 0.027 0.000 1.260 41 D CA -0.424 53.588 54.000 0.019 0.000 0.910 41 D CB 1.094 41.857 40.800 -0.062 0.000 1.323 41 D HN 0.579 nan 8.370 nan 0.000 0.561 42 T N -0.187 114.451 114.554 0.140 0.000 3.160 42 T HA -0.033 4.311 4.350 -0.011 0.000 0.257 42 T C 1.638 176.362 174.700 0.040 0.000 1.147 42 T CA 0.622 62.789 62.100 0.111 0.000 1.064 42 T CB 0.091 69.010 68.868 0.086 0.000 0.949 42 T HN 0.183 nan 8.240 nan 0.000 0.526 43 S N 0.190 115.902 115.700 0.020 0.000 2.496 43 S HA 0.270 4.734 4.470 -0.011 0.000 0.224 43 S C 0.685 175.287 174.600 0.003 0.000 0.996 43 S CA -0.436 57.770 58.200 0.010 0.000 0.927 43 S CB -0.612 62.593 63.200 0.008 0.000 0.774 43 S HN 0.565 nan 8.310 nan 0.000 0.524 44 L N 2.782 123.996 121.223 -0.016 0.000 2.367 44 L HA 0.297 4.630 4.340 -0.011 0.000 0.275 44 L C 0.248 177.138 176.870 0.034 0.000 1.129 44 L CA -0.090 54.752 54.840 0.004 0.000 0.839 44 L CB 0.745 42.769 42.059 -0.060 0.000 1.133 44 L HN 0.128 nan 8.230 nan 0.000 0.453 45 K N 3.806 124.247 120.400 0.069 0.000 2.168 45 K HA 0.497 4.811 4.320 -0.011 0.000 0.239 45 K C -2.388 174.287 176.600 0.125 0.000 0.999 45 K CA -1.851 54.476 56.287 0.066 0.000 0.900 45 K CB 0.743 33.265 32.500 0.037 0.000 1.111 45 K HN 0.243 nan 8.250 nan 0.000 0.452 46 P HA 0.034 nan 4.420 nan 0.000 0.269 46 P C -0.486 176.836 177.300 0.037 0.000 1.215 46 P CA -0.153 63.011 63.100 0.108 0.000 0.780 46 P CB 0.393 32.121 31.700 0.047 0.000 0.898 47 I N 1.346 121.908 120.570 -0.014 0.000 2.529 47 I HA 0.135 4.298 4.170 -0.011 0.000 0.284 47 I C 0.738 176.789 176.117 -0.110 0.000 1.082 47 I CA 0.558 61.767 61.300 -0.152 0.000 1.406 47 I CB 0.432 38.260 38.000 -0.286 0.000 1.405 47 I HN 0.248 nan 8.210 nan 0.000 0.548 48 S N 6.391 122.018 115.700 -0.122 0.000 2.659 48 S HA 0.640 5.104 4.470 -0.011 0.000 0.312 48 S C -0.764 173.720 174.600 -0.193 0.000 1.114 48 S CA -0.576 57.547 58.200 -0.130 0.000 1.063 48 S CB 0.788 63.934 63.200 -0.090 0.000 0.996 48 S HN 0.391 nan 8.310 nan 0.000 0.478 49 V N 2.518 122.270 119.914 -0.270 0.000 2.555 49 V HA 0.920 5.034 4.120 -0.011 0.000 0.302 49 V C -0.157 175.628 176.094 -0.515 0.000 1.038 49 V CA -0.611 61.400 62.300 -0.481 0.000 0.887 49 V CB 1.510 32.929 31.823 -0.672 0.000 0.991 49 V HN 0.742 nan 8.190 nan 0.000 0.434 50 S N 3.824 119.201 115.700 -0.539 0.000 2.620 50 S HA 0.692 5.155 4.470 -0.011 0.000 0.244 50 S C -1.494 172.998 174.600 -0.180 0.000 1.192 50 S CA -0.393 57.619 58.200 -0.313 0.000 1.148 50 S CB 0.217 63.328 63.200 -0.148 0.000 1.106 50 S HN 0.684 nan 8.310 nan 0.000 0.474 51 Y N 2.478 122.748 120.300 -0.050 0.000 2.409 51 Y HA 0.543 5.087 4.550 -0.009 0.000 0.339 51 Y C 0.506 176.401 175.900 -0.008 0.000 1.033 51 Y CA -1.767 56.306 58.100 -0.044 0.000 1.094 51 Y CB 0.898 39.305 38.460 -0.088 0.000 1.210 51 Y HN 0.546 nan 8.280 nan 0.000 0.456 52 N N 4.696 123.518 118.700 0.203 0.000 2.437 52 N HA 0.223 4.956 4.740 -0.011 0.000 0.259 52 N C -1.981 173.640 175.510 0.185 0.000 0.983 52 N CA -2.336 50.803 53.050 0.147 0.000 0.937 52 N CB 1.841 40.400 38.487 0.121 0.000 1.122 52 N HN 0.286 nan 8.380 nan 0.000 0.499 53 P HA -0.127 nan 4.420 nan 0.000 0.221 53 P C 0.701 178.115 177.300 0.189 0.000 1.145 53 P CA 0.827 64.036 63.100 0.181 0.000 0.795 53 P CB 0.259 32.027 31.700 0.113 0.000 0.775 54 A N 0.214 123.124 122.820 0.150 0.000 2.168 54 A HA -0.055 4.259 4.320 -0.011 0.000 0.215 54 A C 2.090 179.767 177.584 0.155 0.000 1.152 54 A CA 1.712 53.824 52.037 0.126 0.000 0.716 54 A CB -1.500 17.556 19.000 0.094 0.000 0.794 54 A HN 0.385 nan 8.150 nan 0.000 0.465 55 T N -2.503 112.190 114.554 0.231 0.000 3.088 55 T HA 0.440 4.784 4.350 -0.011 0.000 0.259 55 T C 0.924 175.805 174.700 0.302 0.000 1.122 55 T CA 0.414 62.688 62.100 0.290 0.000 1.095 55 T CB -0.476 68.604 68.868 0.354 0.000 0.930 55 T HN 0.597 nan 8.240 nan 0.000 0.508 56 A N 1.249 124.203 122.820 0.223 0.000 2.511 56 A HA 0.428 4.742 4.320 -0.011 0.000 0.242 56 A C 1.234 178.760 177.584 -0.098 0.000 1.069 56 A CA -0.032 51.884 52.037 -0.203 0.000 0.763 56 A CB 0.282 19.328 19.000 0.077 0.000 1.001 56 A HN 0.513 nan 8.150 nan 0.000 0.498 57 K N 0.814 121.104 120.400 -0.183 0.000 2.509 57 K HA 0.223 4.537 4.320 -0.011 0.000 0.205 57 K C 0.305 176.909 176.600 0.006 0.000 1.336 57 K CA 0.605 56.869 56.287 -0.038 0.000 0.912 57 K CB 0.405 32.903 32.500 -0.004 0.000 1.568 57 K HN 0.830 nan 8.250 nan 0.000 0.475 58 E N 0.282 120.467 120.200 -0.025 0.000 2.392 58 E HA 0.310 4.654 4.350 -0.011 0.000 0.279 58 E C -1.908 174.660 176.600 -0.054 0.000 0.964 58 E CA -0.683 55.727 56.400 0.016 0.000 0.777 58 E CB 2.080 31.788 29.700 0.014 0.000 1.249 58 E HN 0.192 nan 8.360 nan 0.000 0.449 59 I N 4.439 124.989 120.570 -0.034 0.000 2.433 59 I HA 0.519 4.682 4.170 -0.011 0.000 0.292 59 I C -1.327 174.769 176.117 -0.035 0.000 1.001 59 I CA -0.729 60.502 61.300 -0.114 0.000 1.119 59 I CB 0.877 38.756 38.000 -0.202 0.000 1.289 59 I HN 0.497 nan 8.210 nan 0.000 0.438 60 I N 6.588 127.152 120.570 -0.011 0.000 2.582 60 I HA 0.322 4.486 4.170 -0.011 0.000 0.292 60 I C -0.663 175.431 176.117 -0.038 0.000 1.066 60 I CA -0.839 60.448 61.300 -0.023 0.000 1.053 60 I CB 1.978 39.963 38.000 -0.025 0.000 1.241 60 I HN 0.507 nan 8.210 nan 0.000 0.421 61 N N 5.081 123.748 118.700 -0.055 0.000 2.420 61 N HA 0.177 4.910 4.740 -0.011 0.000 0.249 61 N C 0.083 175.502 175.510 -0.150 0.000 1.033 61 N CA -0.260 52.749 53.050 -0.068 0.000 0.944 61 N CB 1.732 40.190 38.487 -0.049 0.000 1.113 61 N HN 0.529 nan 8.380 nan 0.000 0.502 62 V N 1.756 121.496 119.914 -0.289 0.000 3.249 62 V HA 0.460 4.574 4.120 -0.011 0.000 0.338 62 V C 1.328 177.223 176.094 -0.332 0.000 1.363 62 V CA 0.345 62.435 62.300 -0.349 0.000 1.205 62 V CB -0.374 31.116 31.823 -0.555 0.000 1.164 62 V HN 0.752 nan 8.190 nan 0.000 0.458 63 G N 2.521 111.187 108.800 -0.224 0.000 2.900 63 G HA2 -0.416 3.538 3.960 -0.011 0.000 0.223 63 G HA3 -0.416 3.538 3.960 -0.011 0.000 0.223 63 G C 0.760 175.589 174.900 -0.117 0.000 1.293 63 G CA 1.320 46.332 45.100 -0.147 0.000 0.792 63 G HN 1.154 nan 8.290 nan 0.000 0.527 64 H N -0.312 118.670 119.070 -0.146 0.000 2.622 64 H HA 0.739 5.288 4.556 -0.011 0.000 0.269 64 H C 0.970 176.219 175.328 -0.132 0.000 0.977 64 H CA 1.180 57.165 56.048 -0.106 0.000 1.179 64 H CB 0.393 30.114 29.762 -0.069 0.000 1.458 64 H HN 0.841 nan 8.280 nan 0.000 0.531 65 S N -0.627 114.785 115.700 -0.481 0.000 2.680 65 S HA 0.474 4.937 4.470 -0.011 0.000 0.276 65 S C -2.074 172.418 174.600 -0.181 0.000 1.189 65 S CA -0.533 57.500 58.200 -0.280 0.000 0.909 65 S CB 0.087 63.034 63.200 -0.421 0.000 1.227 65 S HN 0.412 nan 8.310 nan 0.000 0.501 66 F N 0.435 120.288 119.950 -0.161 0.000 2.578 66 F HA 0.823 5.343 4.527 -0.012 0.000 0.311 66 F C -0.959 174.815 175.800 -0.043 0.000 1.094 66 F CA -0.672 57.217 58.000 -0.185 0.000 0.923 66 F CB 1.010 39.974 39.000 -0.059 0.000 1.230 66 F HN 0.664 nan 8.300 nan 0.000 0.450 67 H N 1.278 120.314 119.070 -0.057 0.000 2.690 67 H HA 0.733 5.287 4.556 -0.004 0.000 0.368 67 H C -1.337 173.859 175.328 -0.221 0.000 1.150 67 H CA -1.529 54.410 56.048 -0.183 0.000 1.174 67 H CB 2.659 32.358 29.762 -0.105 0.000 1.684 67 H HN 0.599 nan 8.280 nan 0.000 0.538 68 V N 3.616 123.318 119.914 -0.355 0.000 2.334 68 V HA 0.150 4.263 4.120 -0.011 0.000 0.281 68 V C -0.273 175.622 176.094 -0.333 0.000 1.016 68 V CA -0.835 61.114 62.300 -0.586 0.000 0.832 68 V CB 0.874 31.916 31.823 -1.302 0.000 0.999 68 V HN 0.735 nan 8.190 nan 0.000 0.439 69 N N 3.541 122.122 118.700 -0.197 0.000 2.466 69 N HA 0.652 5.386 4.740 -0.011 0.000 0.294 69 N C -1.008 174.422 175.510 -0.134 0.000 1.129 69 N CA -0.253 52.800 53.050 0.006 0.000 0.931 69 N CB 1.998 40.537 38.487 0.087 0.000 1.193 69 N HN 0.371 nan 8.380 nan 0.000 0.500 70 F N -0.012 120.000 119.950 0.104 0.000 2.561 70 F HA 0.305 4.826 4.527 -0.010 0.000 0.321 70 F C 0.733 176.622 175.800 0.149 0.000 1.065 70 F CA -0.900 57.176 58.000 0.126 0.000 0.934 70 F CB 1.139 40.195 39.000 0.093 0.000 1.215 70 F HN 0.208 nan 8.300 nan 0.000 0.471 71 E N 1.409 121.786 120.200 0.295 0.000 2.344 71 E HA 0.130 4.473 4.350 -0.011 0.000 0.270 71 E C -0.702 176.051 176.600 0.256 0.000 1.021 71 E CA 0.087 56.622 56.400 0.224 0.000 0.887 71 E CB 0.471 30.271 29.700 0.167 0.000 0.997 71 E HN 0.469 nan 8.360 nan 0.000 0.429 72 D N 1.920 122.475 120.400 0.259 0.000 2.891 72 D HA -0.018 4.615 4.640 -0.011 0.000 0.332 72 D C 0.167 176.624 176.300 0.261 0.000 1.369 72 D CA -0.385 53.786 54.000 0.285 0.000 0.827 72 D CB -0.550 40.538 40.800 0.480 0.000 1.141 72 D HN 0.453 nan 8.370 nan 0.000 0.464 73 N N 0.175 118.982 118.700 0.178 0.000 2.424 73 N HA -0.012 4.721 4.740 -0.011 0.000 0.178 73 N C -0.220 175.352 175.510 0.104 0.000 1.060 73 N CA 0.398 53.535 53.050 0.146 0.000 0.901 73 N CB 0.198 38.751 38.487 0.109 0.000 0.979 73 N HN 0.271 nan 8.380 nan 0.000 0.451 74 D N -2.215 118.230 120.400 0.075 0.000 2.744 74 D HA 0.241 4.875 4.640 -0.011 0.000 0.304 74 D C -0.850 175.446 176.300 -0.007 0.000 1.179 74 D CA -0.934 53.084 54.000 0.029 0.000 1.024 74 D CB 0.048 40.868 40.800 0.034 0.000 1.453 74 D HN -0.188 nan 8.370 nan 0.000 0.529 75 N N -0.313 118.372 118.700 -0.026 0.000 2.575 75 N HA 0.151 4.885 4.740 -0.011 0.000 0.275 75 N C 0.513 176.022 175.510 -0.001 0.000 1.202 75 N CA -0.013 53.012 53.050 -0.043 0.000 0.945 75 N CB 0.281 38.727 38.487 -0.069 0.000 1.247 75 N HN 0.295 nan 8.380 nan 0.000 0.510 76 R N -0.200 120.318 120.500 0.031 0.000 2.115 76 R HA 0.081 4.415 4.340 -0.011 0.000 0.230 76 R C -0.002 176.346 176.300 0.081 0.000 1.111 76 R CA 0.772 56.905 56.100 0.054 0.000 0.976 76 R CB 0.231 30.576 30.300 0.076 0.000 0.870 76 R HN -0.037 nan 8.270 nan 0.000 0.445 77 S N 0.625 116.383 115.700 0.096 0.000 2.733 77 S HA 0.383 4.846 4.470 -0.011 0.000 0.307 77 S C -0.614 174.099 174.600 0.187 0.000 1.127 77 S CA -0.808 57.507 58.200 0.191 0.000 1.097 77 S CB 1.752 65.026 63.200 0.124 0.000 1.003 77 S HN 0.124 nan 8.310 nan 0.000 0.477 78 V N 1.259 121.285 119.914 0.187 0.000 3.130 78 V HA 0.854 4.967 4.120 -0.011 0.000 0.310 78 V C -1.261 174.864 176.094 0.051 0.000 1.158 78 V CA -1.203 61.161 62.300 0.107 0.000 1.029 78 V CB 1.852 33.666 31.823 -0.015 0.000 1.057 78 V HN 0.596 nan 8.190 nan 0.000 0.436 79 L N 1.941 123.145 121.223 -0.032 0.000 2.341 79 L HA 0.863 5.197 4.340 -0.011 0.000 0.278 79 L C -0.414 176.373 176.870 -0.139 0.000 1.005 79 L CA 0.024 54.747 54.840 -0.194 0.000 0.818 79 L CB 1.380 43.095 42.059 -0.573 0.000 1.259 79 L HN 0.957 nan 8.230 nan 0.000 0.418 80 K N 2.975 123.319 120.400 -0.092 0.000 2.469 80 K HA 0.881 5.194 4.320 -0.011 0.000 0.268 80 K C -0.348 176.270 176.600 0.031 0.000 1.027 80 K CA -0.655 55.633 56.287 0.003 0.000 0.893 80 K CB 1.823 34.313 32.500 -0.016 0.000 1.460 80 K HN 0.968 nan 8.250 nan 0.000 0.449 81 G N -0.087 108.758 108.800 0.076 0.000 2.542 81 G HA2 0.099 4.053 3.960 -0.011 0.000 0.235 81 G HA3 0.099 4.053 3.960 -0.011 0.000 0.235 81 G C 0.475 175.369 174.900 -0.009 0.000 1.286 81 G CA -0.002 45.116 45.100 0.031 0.000 0.904 81 G HN 1.328 nan 8.290 nan 0.000 0.577 82 G N -0.537 108.222 108.800 -0.069 0.000 2.622 82 G HA2 -0.078 3.876 3.960 -0.011 0.000 0.307 82 G HA3 -0.078 3.876 3.960 -0.011 0.000 0.307 82 G C -0.392 174.408 174.900 -0.167 0.000 1.226 82 G CA 1.819 46.831 45.100 -0.146 0.000 0.997 82 G HN 1.616 nan 8.290 nan 0.000 0.551 83 P HA 0.330 nan 4.420 nan 0.000 0.262 83 P C -0.153 176.909 177.300 -0.397 0.000 1.304 83 P CA 0.057 62.914 63.100 -0.406 0.000 0.859 83 P CB 0.043 31.478 31.700 -0.442 0.000 1.310 84 F N 1.139 121.080 119.950 -0.014 0.000 2.399 84 F HA 0.299 4.819 4.527 -0.011 0.000 0.328 84 F C 1.949 177.771 175.800 0.038 0.000 1.084 84 F CA -0.563 57.456 58.000 0.031 0.000 1.053 84 F CB 0.966 39.986 39.000 0.034 0.000 1.209 84 F HN -0.178 nan 8.300 nan 0.000 0.502 85 S N -1.869 113.991 115.700 0.267 0.000 2.524 85 S HA 0.204 4.668 4.470 -0.011 0.000 0.222 85 S C -0.069 174.587 174.600 0.094 0.000 1.040 85 S CA -0.276 58.003 58.200 0.131 0.000 0.915 85 S CB -0.018 63.234 63.200 0.085 0.000 0.831 85 S HN 0.503 nan 8.310 nan 0.000 0.492 86 D N 2.698 123.167 120.400 0.115 0.000 2.326 86 D HA 0.468 5.101 4.640 -0.011 0.000 0.251 86 D C -0.322 175.967 176.300 -0.019 0.000 1.023 86 D CA -0.175 53.808 54.000 -0.028 0.000 0.966 86 D CB 1.812 42.507 40.800 -0.176 0.000 1.156 86 D HN 0.398 nan 8.370 nan 0.000 0.494 87 S N 0.122 115.744 115.700 -0.129 0.000 2.554 87 S HA 0.461 4.925 4.470 -0.011 0.000 0.278 87 S C -0.854 173.594 174.600 -0.252 0.000 1.242 87 S CA -0.617 57.519 58.200 -0.106 0.000 1.051 87 S CB 0.552 63.685 63.200 -0.111 0.000 0.986 87 S HN 0.276 nan 8.310 nan 0.000 0.502 88 Y N 0.937 121.040 120.300 -0.330 0.000 2.387 88 Y HA 0.515 5.058 4.550 -0.011 0.000 0.336 88 Y C 0.708 176.456 175.900 -0.252 0.000 1.067 88 Y CA -0.953 56.940 58.100 -0.346 0.000 1.114 88 Y CB 1.432 39.617 38.460 -0.458 0.000 1.208 88 Y HN 0.714 nan 8.280 nan 0.000 0.458 89 R N 3.330 123.670 120.500 -0.266 0.000 2.265 89 R HA 0.411 4.745 4.340 -0.011 0.000 0.319 89 R C -0.997 175.282 176.300 -0.034 0.000 1.006 89 R CA -0.927 55.006 56.100 -0.278 0.000 0.880 89 R CB 0.553 30.416 30.300 -0.729 0.000 1.077 89 R HN 0.733 nan 8.270 nan 0.000 0.454 90 L N 6.021 127.264 121.223 0.034 0.000 2.490 90 L HA 0.109 4.443 4.340 -0.011 0.000 0.274 90 L C -0.177 176.691 176.870 -0.004 0.000 1.201 90 L CA 0.842 55.553 54.840 -0.214 0.000 0.869 90 L CB 0.438 42.158 42.059 -0.565 0.000 1.123 90 L HN 0.847 nan 8.230 nan 0.000 0.484 91 F N 1.325 121.192 119.950 -0.138 0.000 2.912 91 F HA 0.453 4.973 4.527 -0.012 0.000 0.357 91 F C 0.017 175.920 175.800 0.171 0.000 1.003 91 F CA -0.161 57.911 58.000 0.120 0.000 1.132 91 F CB -0.161 39.010 39.000 0.285 0.000 1.055 91 F HN 0.547 nan 8.300 nan 0.000 0.572 92 Q N 0.906 120.418 119.800 -0.481 0.000 2.721 92 Q HA 0.428 4.762 4.340 -0.011 0.000 0.282 92 Q C -2.198 173.624 176.000 -0.296 0.000 0.932 92 Q CA -0.804 54.850 55.803 -0.249 0.000 0.816 92 Q CB 2.626 31.156 28.738 -0.347 0.000 1.506 92 Q HN 0.288 nan 8.270 nan 0.000 0.399 93 F N 1.091 120.932 119.950 -0.181 0.000 2.619 93 F HA 0.812 5.333 4.527 -0.008 0.000 0.308 93 F C -1.226 174.390 175.800 -0.306 0.000 1.097 93 F CA -0.464 57.337 58.000 -0.331 0.000 0.953 93 F CB 1.501 40.348 39.000 -0.256 0.000 1.287 93 F HN 0.714 nan 8.300 nan 0.000 0.446 94 H N -0.104 118.836 119.070 -0.216 0.000 2.905 94 H HA 0.641 5.192 4.556 -0.010 0.000 0.280 94 H C -2.238 172.713 175.328 -0.628 0.000 1.445 94 H CA -1.060 54.717 56.048 -0.453 0.000 1.165 94 H CB 1.704 31.282 29.762 -0.306 0.000 1.857 94 H HN 0.657 nan 8.280 nan 0.000 0.567 95 F N -0.380 119.473 119.950 -0.162 0.000 2.640 95 F HA 0.533 5.053 4.527 -0.012 0.000 0.324 95 F C 0.106 175.755 175.800 -0.252 0.000 1.077 95 F CA -0.698 57.230 58.000 -0.119 0.000 0.965 95 F CB 1.934 40.832 39.000 -0.170 0.000 1.351 95 F HN 0.407 nan 8.300 nan 0.000 0.487 96 H N -0.446 118.759 119.070 0.225 0.000 2.768 96 H HA 0.414 4.965 4.556 -0.009 0.000 0.371 96 H C -1.541 173.936 175.328 0.248 0.000 1.151 96 H CA -0.878 55.166 56.048 -0.007 0.000 1.165 96 H CB 2.503 32.248 29.762 -0.030 0.000 1.722 96 H HN 0.799 nan 8.280 nan 0.000 0.543 97 W N 0.849 122.269 121.300 0.201 0.000 2.988 97 W HA 0.673 5.320 4.660 -0.021 0.000 0.355 97 W C -0.965 175.672 176.519 0.197 0.000 1.233 97 W CA -1.252 56.227 57.345 0.223 0.000 1.176 97 W CB 0.497 30.122 29.460 0.275 0.000 1.477 97 W HN 0.730 nan 8.180 nan 0.000 0.582 98 G N -0.272 108.820 108.800 0.487 0.000 2.735 98 G HA2 0.430 4.384 3.960 -0.011 0.000 0.301 98 G HA3 0.430 4.384 3.960 -0.011 0.000 0.301 98 G C 0.366 175.517 174.900 0.419 0.000 1.279 98 G CA -0.406 44.905 45.100 0.352 0.000 1.019 98 G HN 0.996 nan 8.290 nan 0.000 0.497 99 S N -1.599 114.281 115.700 0.300 0.000 2.423 99 S HA 0.068 4.532 4.470 -0.011 0.000 0.231 99 S C 1.189 175.924 174.600 0.225 0.000 1.014 99 S CA 1.469 59.834 58.200 0.275 0.000 0.965 99 S CB -0.509 62.808 63.200 0.195 0.000 0.785 99 S HN 1.282 nan 8.310 nan 0.000 0.495 100 T N -1.961 112.733 114.554 0.234 0.000 2.812 100 T HA 0.486 4.830 4.350 -0.011 0.000 0.294 100 T C 0.038 174.837 174.700 0.166 0.000 1.159 100 T CA -0.846 61.360 62.100 0.176 0.000 1.008 100 T CB 0.920 69.876 68.868 0.148 0.000 1.289 100 T HN -0.098 nan 8.240 nan 0.000 0.514 101 N N 0.441 119.198 118.700 0.095 0.000 2.348 101 N HA -0.081 4.653 4.740 -0.011 0.000 0.185 101 N C 1.472 176.983 175.510 0.002 0.000 1.019 101 N CA 1.121 54.211 53.050 0.066 0.000 0.880 101 N CB -0.361 38.147 38.487 0.035 0.000 0.965 101 N HN 0.846 nan 8.380 nan 0.000 0.437 102 E N -0.337 119.808 120.200 -0.090 0.000 2.204 102 E HA -0.129 4.214 4.350 -0.011 0.000 0.195 102 E C -0.334 175.895 176.600 -0.619 0.000 0.990 102 E CA 0.953 57.114 56.400 -0.399 0.000 0.821 102 E CB 0.171 29.531 29.700 -0.567 0.000 0.750 102 E HN 0.525 nan 8.360 nan 0.000 0.477 103 H N -4.095 115.007 119.070 0.054 0.000 2.943 103 H HA 0.611 5.161 4.556 -0.011 0.000 0.323 103 H C 0.409 175.813 175.328 0.127 0.000 1.296 103 H CA -0.507 55.577 56.048 0.061 0.000 1.155 103 H CB 1.615 31.392 29.762 0.025 0.000 1.882 103 H HN -0.014 nan 8.280 nan 0.000 0.553 104 G N -0.346 108.624 108.800 0.284 0.000 3.505 104 G HA2 -0.138 3.815 3.960 -0.011 0.000 0.210 104 G HA3 -0.138 3.815 3.960 -0.011 0.000 0.210 104 G C 0.173 175.222 174.900 0.249 0.000 1.047 104 G CA 0.020 45.288 45.100 0.280 0.000 0.884 104 G HN 0.926 nan 8.290 nan 0.000 0.434 105 S N 0.583 116.433 115.700 0.251 0.000 2.593 105 S HA 0.543 5.007 4.470 -0.011 0.000 0.269 105 S C 0.850 175.529 174.600 0.132 0.000 1.334 105 S CA 0.713 59.054 58.200 0.235 0.000 1.015 105 S CB 1.961 65.347 63.200 0.310 0.000 0.912 105 S HN 0.381 nan 8.310 nan 0.000 0.541 106 E N 0.630 120.875 120.200 0.076 0.000 2.079 106 E HA 0.036 4.380 4.350 -0.011 0.000 0.191 106 E C -0.059 176.466 176.600 -0.124 0.000 0.961 106 E CA 0.511 56.865 56.400 -0.076 0.000 0.823 106 E CB -0.171 29.412 29.700 -0.195 0.000 0.789 106 E HN 0.771 nan 8.360 nan 0.000 0.459 107 H N 0.503 119.578 119.070 0.008 0.000 2.615 107 H HA 0.164 4.714 4.556 -0.011 0.000 0.363 107 H C 0.062 175.422 175.328 0.053 0.000 1.148 107 H CA 0.408 56.446 56.048 -0.018 0.000 1.401 107 H CB 1.039 30.795 29.762 -0.010 0.000 1.461 107 H HN 0.019 nan 8.280 nan 0.000 0.588 108 T N -1.131 113.496 114.554 0.122 0.000 2.906 108 T HA 0.611 4.955 4.350 -0.011 0.000 0.295 108 T C -0.999 173.731 174.700 0.050 0.000 1.061 108 T CA -0.996 61.173 62.100 0.115 0.000 1.000 108 T CB 1.168 70.056 68.868 0.034 0.000 1.103 108 T HN 0.279 nan 8.240 nan 0.000 0.486 109 V N 2.514 122.487 119.914 0.097 0.000 2.376 109 V HA 0.384 4.498 4.120 -0.011 0.000 0.287 109 V C -0.306 175.791 176.094 0.005 0.000 1.015 109 V CA -0.575 61.721 62.300 -0.007 0.000 0.834 109 V CB 0.856 32.731 31.823 0.086 0.000 1.001 109 V HN 1.140 nan 8.190 nan 0.000 0.428 110 D N 4.401 124.764 120.400 -0.063 0.000 2.772 110 D HA -0.203 4.431 4.640 -0.011 0.000 0.233 110 D C 1.357 177.641 176.300 -0.026 0.000 1.143 110 D CA 1.691 55.668 54.000 -0.038 0.000 0.700 110 D CB -0.971 39.830 40.800 0.000 0.000 1.076 110 D HN 1.392 nan 8.370 nan 0.000 0.430 111 G N -2.065 106.714 108.800 -0.036 0.000 2.205 111 G HA2 -0.355 3.598 3.960 -0.011 0.000 0.261 111 G HA3 -0.355 3.598 3.960 -0.011 0.000 0.261 111 G C 0.458 175.334 174.900 -0.040 0.000 0.980 111 G CA 0.294 45.373 45.100 -0.035 0.000 0.632 111 G HN 0.605 nan 8.290 nan 0.000 0.533 112 V N 1.729 121.620 119.914 -0.040 0.000 2.488 112 V HA 0.399 4.513 4.120 -0.011 0.000 0.277 112 V C 0.671 176.665 176.094 -0.167 0.000 1.046 112 V CA 0.008 62.230 62.300 -0.129 0.000 0.986 112 V CB 1.315 33.047 31.823 -0.152 0.000 0.989 112 V HN 0.345 nan 8.190 nan 0.000 0.475 113 K N 4.464 124.729 120.400 -0.226 0.000 2.130 113 K HA 0.582 4.896 4.320 -0.011 0.000 0.268 113 K C -1.235 175.162 176.600 -0.338 0.000 0.983 113 K CA -0.444 55.764 56.287 -0.132 0.000 0.893 113 K CB 1.410 33.893 32.500 -0.028 0.000 1.066 113 K HN 0.513 nan 8.250 nan 0.000 0.450 114 Y N -0.381 119.972 120.300 0.089 0.000 2.596 114 Y HA 0.107 4.651 4.550 -0.011 0.000 0.326 114 Y C 1.555 177.533 175.900 0.130 0.000 1.167 114 Y CA -0.426 57.735 58.100 0.103 0.000 1.246 114 Y CB 1.721 40.258 38.460 0.128 0.000 1.347 114 Y HN 0.600 nan 8.280 nan 0.000 0.515 115 S N 0.151 116.029 115.700 0.295 0.000 2.428 115 S HA 0.258 4.722 4.470 -0.011 0.000 0.230 115 S C 0.290 175.093 174.600 0.338 0.000 1.014 115 S CA 0.938 59.293 58.200 0.258 0.000 0.957 115 S CB -0.109 63.216 63.200 0.208 0.000 0.784 115 S HN 0.658 nan 8.310 nan 0.000 0.499 116 A N 0.313 123.354 122.820 0.369 0.000 2.564 116 A HA 0.757 5.071 4.320 -0.011 0.000 0.291 116 A C -1.490 176.322 177.584 0.381 0.000 1.102 116 A CA -0.708 51.587 52.037 0.429 0.000 0.660 116 A CB 1.223 20.539 19.000 0.527 0.000 1.283 116 A HN 0.132 nan 8.150 nan 0.000 0.430 117 E N -0.366 120.066 120.200 0.388 0.000 2.321 117 E HA 0.516 4.860 4.350 -0.011 0.000 0.278 117 E C -2.083 174.655 176.600 0.231 0.000 0.902 117 E CA -0.633 55.936 56.400 0.281 0.000 0.758 117 E CB 1.917 31.735 29.700 0.197 0.000 1.213 117 E HN 0.823 nan 8.360 nan 0.000 0.426 118 L N 4.122 125.456 121.223 0.185 0.000 2.295 118 L HA 0.479 4.813 4.340 -0.011 0.000 0.285 118 L C -1.520 175.364 176.870 0.025 0.000 1.035 118 L CA -0.068 54.749 54.840 -0.040 0.000 0.806 118 L CB 1.127 43.193 42.059 0.012 0.000 1.214 118 L HN 0.635 nan 8.230 nan 0.000 0.426 119 H N 3.756 122.683 119.070 -0.239 0.000 2.547 119 H HA 0.616 5.166 4.556 -0.010 0.000 0.342 119 H C -1.178 173.929 175.328 -0.369 0.000 1.048 119 H CA -1.152 54.765 56.048 -0.218 0.000 1.204 119 H CB 1.984 31.593 29.762 -0.254 0.000 1.493 119 H HN 0.442 nan 8.280 nan 0.000 0.511 120 V N 2.983 122.821 119.914 -0.126 0.000 2.350 120 V HA 0.458 4.571 4.120 -0.011 0.000 0.285 120 V C -0.003 175.861 176.094 -0.383 0.000 1.014 120 V CA -0.687 61.459 62.300 -0.257 0.000 0.831 120 V CB 1.017 32.748 31.823 -0.153 0.000 1.000 120 V HN 0.853 nan 8.190 nan 0.000 0.433 121 A N 4.327 126.767 122.820 -0.634 0.000 2.306 121 A HA 0.900 5.214 4.320 -0.011 0.000 0.314 121 A C -0.658 176.442 177.584 -0.807 0.000 1.164 121 A CA -0.284 51.364 52.037 -0.649 0.000 0.822 121 A CB 0.514 19.063 19.000 -0.752 0.000 1.130 121 A HN 0.971 nan 8.150 nan 0.000 0.496 122 H N 0.189 119.261 119.070 0.004 0.000 2.928 122 H HA 0.701 5.251 4.556 -0.010 0.000 0.371 122 H C -0.852 174.815 175.328 0.565 0.000 1.186 122 H CA -0.654 55.567 56.048 0.288 0.000 1.134 122 H CB 1.096 30.890 29.762 0.053 0.000 1.824 122 H HN 0.894 nan 8.280 nan 0.000 0.554 123 W N 0.378 121.950 121.300 0.453 0.000 2.864 123 W HA 0.435 5.088 4.660 -0.011 0.000 0.343 123 W C -0.847 175.673 176.519 0.002 0.000 1.109 123 W CA -0.871 56.607 57.345 0.222 0.000 1.192 123 W CB 1.171 30.617 29.460 -0.022 0.000 1.426 123 W HN 0.468 nan 8.180 nan 0.000 0.529 124 N N 2.173 120.901 118.700 0.047 0.000 2.406 124 N HA -0.029 4.704 4.740 -0.011 0.000 0.269 124 N C 1.033 176.436 175.510 -0.179 0.000 1.210 124 N CA 0.553 53.292 53.050 -0.517 0.000 0.966 124 N CB 0.666 38.910 38.487 -0.405 0.000 1.293 124 N HN 0.462 nan 8.380 nan 0.000 0.491 125 S N 1.703 117.085 115.700 -0.529 0.000 2.593 125 S HA 0.079 4.542 4.470 -0.011 0.000 0.217 125 S C 1.592 176.042 174.600 -0.251 0.000 0.966 125 S CA 0.222 58.157 58.200 -0.440 0.000 0.914 125 S CB 0.260 62.999 63.200 -0.769 0.000 0.776 125 S HN 0.455 nan 8.310 nan 0.000 0.523 126 A N 1.889 124.518 122.820 -0.318 0.000 1.975 126 A HA 0.213 4.526 4.320 -0.011 0.000 0.215 126 A C 2.161 179.585 177.584 -0.266 0.000 1.170 126 A CA 0.528 52.413 52.037 -0.254 0.000 0.656 126 A CB -0.055 18.790 19.000 -0.258 0.000 0.821 126 A HN 0.312 nan 8.150 nan 0.000 0.449 127 K N -1.647 118.504 120.400 -0.415 0.000 2.365 127 K HA 0.244 4.558 4.320 -0.011 0.000 0.195 127 K C -0.621 175.555 176.600 -0.706 0.000 1.079 127 K CA 0.373 56.276 56.287 -0.639 0.000 0.979 127 K CB 0.150 32.054 32.500 -0.992 0.000 0.929 127 K HN 0.494 nan 8.250 nan 0.000 0.523 128 Y N -0.421 119.909 120.300 0.049 0.000 2.630 128 Y HA 0.266 4.810 4.550 -0.010 0.000 0.337 128 Y C 1.407 177.433 175.900 0.210 0.000 1.051 128 Y CA -1.033 57.127 58.100 0.100 0.000 1.121 128 Y CB 1.544 40.058 38.460 0.089 0.000 1.299 128 Y HN -0.260 nan 8.280 nan 0.000 0.498 129 S N -0.293 115.578 115.700 0.284 0.000 2.503 129 S HA 0.147 4.610 4.470 -0.011 0.000 0.215 129 S C 0.049 174.698 174.600 0.082 0.000 1.003 129 S CA 0.440 58.762 58.200 0.203 0.000 0.910 129 S CB -0.029 63.224 63.200 0.090 0.000 0.790 129 S HN 0.646 nan 8.310 nan 0.000 0.514 130 S N -0.194 115.318 115.700 -0.314 0.000 2.611 130 S HA 0.473 4.936 4.470 -0.011 0.000 0.268 130 S C 0.158 173.888 174.600 -1.450 0.000 1.156 130 S CA -0.799 56.844 58.200 -0.929 0.000 0.817 130 S CB 0.742 63.677 63.200 -0.442 0.000 1.122 130 S HN -0.009 nan 8.310 nan 0.000 0.466 131 L N 1.737 121.965 121.223 -1.659 0.000 2.046 131 L HA 0.214 4.547 4.340 -0.011 0.000 0.208 131 L C 2.681 179.129 176.870 -0.703 0.000 1.077 131 L CA 2.780 56.795 54.840 -1.374 0.000 0.747 131 L CB -1.387 39.952 42.059 -1.200 0.000 0.896 131 L HN 0.997 nan 8.230 nan 0.000 0.432 132 A N -0.690 121.821 122.820 -0.516 0.000 1.908 132 A HA -0.300 4.014 4.320 -0.011 0.000 0.218 132 A C 2.351 179.755 177.584 -0.300 0.000 1.181 132 A CA 2.011 53.859 52.037 -0.314 0.000 0.627 132 A CB -0.774 18.089 19.000 -0.229 0.000 0.818 132 A HN 0.684 nan 8.150 nan 0.000 0.445 133 E N -0.302 119.692 120.200 -0.342 0.000 2.046 133 E HA -0.045 4.298 4.350 -0.011 0.000 0.190 133 E C 2.104 178.419 176.600 -0.476 0.000 0.982 133 E CA 0.933 57.136 56.400 -0.328 0.000 0.800 133 E CB -0.272 29.285 29.700 -0.238 0.000 0.756 133 E HN 0.499 nan 8.360 nan 0.000 0.449 134 A N 1.275 123.803 122.820 -0.485 0.000 1.969 134 A HA -0.010 4.303 4.320 -0.011 0.000 0.218 134 A C 2.403 179.799 177.584 -0.313 0.000 1.169 134 A CA 1.464 53.209 52.037 -0.486 0.000 0.635 134 A CB -0.714 18.253 19.000 -0.056 0.000 0.810 134 A HN 0.417 nan 8.150 nan 0.000 0.445 135 A N 0.355 123.023 122.820 -0.254 0.000 2.042 135 A HA -0.139 4.175 4.320 -0.011 0.000 0.222 135 A C 2.266 179.761 177.584 -0.148 0.000 1.167 135 A CA 2.312 54.282 52.037 -0.112 0.000 0.649 135 A CB -0.705 18.272 19.000 -0.038 0.000 0.809 135 A HN 1.074 nan 8.150 nan 0.000 0.457 136 S N -1.750 113.732 115.700 -0.364 0.000 2.540 136 S HA 0.213 4.676 4.470 -0.011 0.000 0.218 136 S C 0.438 174.832 174.600 -0.344 0.000 0.977 136 S CA -0.488 57.376 58.200 -0.561 0.000 0.918 136 S CB 0.230 63.011 63.200 -0.697 0.000 0.806 136 S HN 0.296 nan 8.310 nan 0.000 0.496 137 K N 1.606 121.832 120.400 -0.289 0.000 2.174 137 K HA 0.566 4.880 4.320 -0.011 0.000 0.275 137 K C 1.237 177.816 176.600 -0.036 0.000 1.015 137 K CA 0.211 56.385 56.287 -0.189 0.000 0.933 137 K CB 1.058 33.356 32.500 -0.337 0.000 1.025 137 K HN 0.144 nan 8.250 nan 0.000 0.463 138 A N 2.097 124.931 122.820 0.022 0.000 1.978 138 A HA -0.180 4.133 4.320 -0.011 0.000 0.220 138 A C 0.946 178.604 177.584 0.124 0.000 1.170 138 A CA 2.081 54.159 52.037 0.068 0.000 0.636 138 A CB -0.302 18.742 19.000 0.072 0.000 0.810 138 A HN 0.782 nan 8.150 nan 0.000 0.448 139 D N -1.764 118.745 120.400 0.181 0.000 2.501 139 D HA 0.235 4.868 4.640 -0.011 0.000 0.226 139 D C 1.174 177.686 176.300 0.354 0.000 1.198 139 D CA 0.545 54.703 54.000 0.263 0.000 0.830 139 D CB -0.615 40.336 40.800 0.251 0.000 1.014 139 D HN 0.207 nan 8.370 nan 0.000 0.496 140 G N 0.289 109.251 108.800 0.271 0.000 2.430 140 G HA2 0.155 4.109 3.960 -0.011 0.000 0.216 140 G HA3 0.155 4.109 3.960 -0.011 0.000 0.216 140 G C 0.681 175.788 174.900 0.345 0.000 1.146 140 G CA 0.252 45.517 45.100 0.275 0.000 0.793 140 G HN 0.275 nan 8.290 nan 0.000 0.537 141 L N -0.340 121.049 121.223 0.277 0.000 2.323 141 L HA 0.782 5.115 4.340 -0.011 0.000 0.265 141 L C -0.604 176.276 176.870 0.017 0.000 1.012 141 L CA -1.183 53.805 54.840 0.247 0.000 0.820 141 L CB 2.480 44.621 42.059 0.136 0.000 1.334 141 L HN 0.013 nan 8.230 nan 0.000 0.427 142 A N 1.728 124.473 122.820 -0.124 0.000 2.375 142 A HA 0.785 5.099 4.320 -0.011 0.000 0.295 142 A C -1.236 176.192 177.584 -0.260 0.000 1.066 142 A CA -0.447 51.324 52.037 -0.443 0.000 0.722 142 A CB 1.650 19.921 19.000 -1.214 0.000 1.206 142 A HN 0.347 nan 8.150 nan 0.000 0.435 143 V N 3.802 123.433 119.914 -0.472 0.000 2.588 143 V HA 0.434 4.548 4.120 -0.011 0.000 0.304 143 V C -0.287 175.631 176.094 -0.293 0.000 1.042 143 V CA -0.342 61.665 62.300 -0.488 0.000 0.877 143 V CB 1.722 32.900 31.823 -1.076 0.000 0.996 143 V HN 0.795 nan 8.190 nan 0.000 0.425 144 I N 3.578 124.115 120.570 -0.054 0.000 2.365 144 I HA 0.603 4.767 4.170 -0.011 0.000 0.291 144 I C 0.832 177.066 176.117 0.194 0.000 1.004 144 I CA 0.029 61.368 61.300 0.066 0.000 1.311 144 I CB 1.499 39.542 38.000 0.073 0.000 1.401 144 I HN 0.749 nan 8.210 nan 0.000 0.491 145 G N 5.564 114.550 108.800 0.309 0.000 2.470 145 G HA2 0.614 4.568 3.960 -0.011 0.000 0.320 145 G HA3 0.614 4.568 3.960 -0.011 0.000 0.320 145 G C -1.098 173.967 174.900 0.274 0.000 1.245 145 G CA -0.317 45.045 45.100 0.436 0.000 0.935 145 G HN 0.350 nan 8.290 nan 0.000 0.476 146 V N 3.880 123.943 119.914 0.249 0.000 2.444 146 V HA 0.341 4.455 4.120 -0.011 0.000 0.294 146 V C -0.286 175.907 176.094 0.165 0.000 1.022 146 V CA -1.051 61.348 62.300 0.165 0.000 0.850 146 V CB 1.605 33.505 31.823 0.127 0.000 0.992 146 V HN 0.542 nan 8.190 nan 0.000 0.426 147 L N 5.408 126.685 121.223 0.091 0.000 2.380 147 L HA 0.463 4.797 4.340 -0.011 0.000 0.273 147 L C 0.028 176.912 176.870 0.024 0.000 1.138 147 L CA 0.480 55.336 54.840 0.026 0.000 0.832 147 L CB 0.794 42.703 42.059 -0.250 0.000 1.124 147 L HN 0.623 nan 8.230 nan 0.000 0.454 148 M N 4.112 123.797 119.600 0.141 0.000 2.072 148 M HA 0.344 4.817 4.480 -0.011 0.000 0.331 148 M C -0.099 176.335 176.300 0.224 0.000 1.004 148 M CA -0.221 55.189 55.300 0.184 0.000 0.952 148 M CB 1.699 34.466 32.600 0.278 0.000 1.511 148 M HN 0.384 nan 8.290 nan 0.000 0.422 149 K N 2.964 123.473 120.400 0.183 0.000 2.211 149 K HA 0.428 4.741 4.320 -0.011 0.000 0.275 149 K C -0.746 175.958 176.600 0.173 0.000 1.024 149 K CA -0.511 55.937 56.287 0.269 0.000 0.887 149 K CB 1.580 34.234 32.500 0.256 0.000 1.084 149 K HN 0.562 nan 8.250 nan 0.000 0.463 150 V N 4.532 124.541 119.914 0.157 0.000 2.599 150 V HA 0.347 4.460 4.120 -0.011 0.000 0.300 150 V C 0.516 176.653 176.094 0.072 0.000 1.034 150 V CA 1.743 64.099 62.300 0.094 0.000 1.115 150 V CB 0.323 32.190 31.823 0.072 0.000 0.934 150 V HN 1.088 nan 8.190 nan 0.000 0.485 151 G N 5.120 113.949 108.800 0.048 0.000 2.623 151 G HA2 0.184 4.138 3.960 -0.011 0.000 0.085 151 G HA3 0.184 4.138 3.960 -0.011 0.000 0.085 151 G C -0.552 174.361 174.900 0.021 0.000 1.116 151 G CA -0.501 44.621 45.100 0.037 0.000 1.200 151 G HN 0.610 nan 8.290 nan 0.000 0.556 152 E N 0.651 120.864 120.200 0.022 0.000 2.404 152 E HA 0.472 4.816 4.350 -0.011 0.000 0.261 152 E C 0.498 177.102 176.600 0.007 0.000 1.074 152 E CA 0.101 56.508 56.400 0.012 0.000 0.917 152 E CB 1.232 30.942 29.700 0.015 0.000 0.965 152 E HN 0.682 nan 8.360 nan 0.000 0.433 153 A N 2.998 125.816 122.820 -0.004 0.000 2.511 153 A HA -0.019 4.295 4.320 -0.011 0.000 0.242 153 A C 0.198 177.784 177.584 0.004 0.000 1.069 153 A CA -0.176 51.852 52.037 -0.014 0.000 0.763 153 A CB 0.086 19.072 19.000 -0.022 0.000 1.001 153 A HN 0.523 nan 8.150 nan 0.000 0.498 154 N N 3.376 122.080 118.700 0.006 0.000 2.462 154 N HA 0.245 4.978 4.740 -0.011 0.000 0.242 154 N C -1.666 173.869 175.510 0.042 0.000 1.010 154 N CA -2.151 50.920 53.050 0.035 0.000 0.939 154 N CB 1.378 39.899 38.487 0.058 0.000 1.127 154 N HN 0.337 nan 8.380 nan 0.000 0.509 155 P HA -0.115 nan 4.420 nan 0.000 0.220 155 P C 0.481 177.838 177.300 0.095 0.000 1.148 155 P CA 1.066 64.199 63.100 0.055 0.000 0.803 155 P CB 0.521 32.249 31.700 0.046 0.000 0.782 156 K N -0.303 120.168 120.400 0.117 0.000 2.442 156 K HA 0.017 4.331 4.320 -0.011 0.000 0.198 156 K C 1.891 178.641 176.600 0.250 0.000 1.042 156 K CA 0.645 57.040 56.287 0.181 0.000 0.958 156 K CB -0.354 32.244 32.500 0.162 0.000 0.766 156 K HN 0.242 nan 8.250 nan 0.000 0.474 157 L N 0.367 121.702 121.223 0.187 0.000 2.591 157 L HA -0.008 4.326 4.340 -0.011 0.000 0.228 157 L C 2.165 179.116 176.870 0.135 0.000 1.133 157 L CA -0.025 54.931 54.840 0.194 0.000 0.880 157 L CB -0.050 42.072 42.059 0.105 0.000 1.033 157 L HN 0.106 nan 8.230 nan 0.000 0.450 158 Q N 1.484 121.353 119.800 0.114 0.000 2.045 158 Q HA -0.278 4.056 4.340 -0.011 0.000 0.206 158 Q C 2.168 178.214 176.000 0.075 0.000 0.991 158 Q CA 1.988 57.834 55.803 0.071 0.000 0.851 158 Q CB -0.087 28.691 28.738 0.067 0.000 0.911 158 Q HN 0.305 nan 8.270 nan 0.000 0.418 159 K N -0.939 119.523 120.400 0.105 0.000 2.057 159 K HA -0.124 4.189 4.320 -0.011 0.000 0.207 159 K C 1.860 178.556 176.600 0.161 0.000 1.049 159 K CA 1.484 57.812 56.287 0.068 0.000 0.931 159 K CB -0.058 32.438 32.500 -0.008 0.000 0.714 159 K HN 0.164 nan 8.250 nan 0.000 0.440 160 V N 1.847 121.877 119.914 0.192 0.000 2.295 160 V HA -0.263 3.851 4.120 -0.011 0.000 0.246 160 V C 2.370 178.517 176.094 0.089 0.000 1.049 160 V CA 1.668 64.104 62.300 0.227 0.000 1.024 160 V CB -0.417 31.618 31.823 0.354 0.000 0.648 160 V HN 0.316 nan 8.190 nan 0.000 0.447 161 L N -0.141 121.109 121.223 0.046 0.000 2.046 161 L HA -0.179 4.154 4.340 -0.011 0.000 0.208 161 L C 2.302 179.132 176.870 -0.066 0.000 1.077 161 L CA 1.521 56.325 54.840 -0.059 0.000 0.747 161 L CB -0.772 41.227 42.059 -0.100 0.000 0.896 161 L HN 0.343 nan 8.230 nan 0.000 0.432 162 D N 0.154 120.543 120.400 -0.018 0.000 2.310 162 D HA -0.099 4.535 4.640 -0.011 0.000 0.212 162 D C 2.059 178.349 176.300 -0.016 0.000 0.965 162 D CA 1.241 55.228 54.000 -0.021 0.000 0.879 162 D CB 0.188 40.985 40.800 -0.005 0.000 0.921 162 D HN 0.337 nan 8.370 nan 0.000 0.510 163 A N 0.277 123.105 122.820 0.013 0.000 2.072 163 A HA 0.044 4.358 4.320 -0.011 0.000 0.216 163 A C 2.251 179.791 177.584 -0.073 0.000 1.156 163 A CA 0.077 52.130 52.037 0.027 0.000 0.701 163 A CB -0.361 18.757 19.000 0.196 0.000 0.816 163 A HN 0.161 nan 8.150 nan 0.000 0.458 164 L N -0.039 121.089 121.223 -0.159 0.000 2.127 164 L HA -0.268 4.066 4.340 -0.011 0.000 0.211 164 L C 2.697 179.483 176.870 -0.140 0.000 1.089 164 L CA 1.570 56.273 54.840 -0.229 0.000 0.757 164 L CB -0.681 41.201 42.059 -0.296 0.000 0.899 164 L HN 0.600 nan 8.230 nan 0.000 0.434 165 Q N 0.562 120.303 119.800 -0.098 0.000 2.364 165 Q HA -0.123 4.211 4.340 -0.011 0.000 0.209 165 Q C 1.779 177.745 176.000 -0.056 0.000 0.977 165 Q CA 1.609 57.369 55.803 -0.071 0.000 0.885 165 Q CB -0.608 28.096 28.738 -0.056 0.000 0.941 165 Q HN 0.387 nan 8.270 nan 0.000 0.464 166 A N 0.951 123.738 122.820 -0.054 0.000 2.238 166 A HA 0.334 4.647 4.320 -0.011 0.000 0.210 166 A C 1.226 178.785 177.584 -0.043 0.000 1.179 166 A CA 0.335 52.349 52.037 -0.038 0.000 0.827 166 A CB -0.106 18.882 19.000 -0.021 0.000 0.856 166 A HN 0.581 nan 8.150 nan 0.000 0.488 167 I N -5.473 115.058 120.570 -0.065 0.000 2.913 167 I HA 0.368 4.531 4.170 -0.011 0.000 0.334 167 I C 0.550 176.625 176.117 -0.070 0.000 1.449 167 I CA -0.559 60.702 61.300 -0.064 0.000 0.867 167 I CB 0.629 38.584 38.000 -0.073 0.000 1.918 167 I HN -0.275 nan 8.210 nan 0.000 0.556 168 K N 1.520 121.885 120.400 -0.059 0.000 2.097 168 K HA 0.001 4.314 4.320 -0.011 0.000 0.206 168 K C 1.002 177.581 176.600 -0.035 0.000 1.049 168 K CA 1.551 57.807 56.287 -0.051 0.000 0.933 168 K CB -0.327 32.147 32.500 -0.043 0.000 0.717 168 K HN 0.725 nan 8.250 nan 0.000 0.442 169 T N -1.369 113.165 114.554 -0.033 0.000 2.950 169 T HA 0.304 4.647 4.350 -0.011 0.000 0.288 169 T C -0.080 174.599 174.700 -0.035 0.000 1.035 169 T CA -1.013 61.070 62.100 -0.028 0.000 1.028 169 T CB 2.269 71.123 68.868 -0.024 0.000 1.109 169 T HN -0.065 nan 8.240 nan 0.000 0.514 170 K N 0.207 120.584 120.400 -0.038 0.000 2.491 170 K HA 0.276 4.589 4.320 -0.011 0.000 0.279 170 K C 1.425 177.996 176.600 -0.048 0.000 1.026 170 K CA 1.370 57.626 56.287 -0.052 0.000 1.070 170 K CB -0.679 31.788 32.500 -0.055 0.000 0.887 170 K HN 1.094 nan 8.250 nan 0.000 0.481 171 G N 3.308 112.075 108.800 -0.055 0.000 2.258 171 G HA2 -0.264 3.689 3.960 -0.011 0.000 0.233 171 G HA3 -0.264 3.689 3.960 -0.011 0.000 0.233 171 G C -0.186 174.693 174.900 -0.035 0.000 1.006 171 G CA 0.032 45.106 45.100 -0.043 0.000 0.620 171 G HN 0.606 nan 8.290 nan 0.000 0.511 172 K N 1.325 121.704 120.400 -0.035 0.000 2.355 172 K HA 0.474 4.787 4.320 -0.011 0.000 0.270 172 K C 0.735 177.318 176.600 -0.028 0.000 1.003 172 K CA 0.313 56.583 56.287 -0.029 0.000 0.957 172 K CB 0.422 32.903 32.500 -0.031 0.000 0.939 172 K HN 0.700 nan 8.250 nan 0.000 0.482 173 R N -0.200 120.289 120.500 -0.018 0.000 2.707 173 R HA 0.789 5.123 4.340 -0.011 0.000 0.272 173 R C -1.707 174.592 176.300 -0.001 0.000 1.011 173 R CA -1.130 54.963 56.100 -0.011 0.000 0.893 173 R CB 1.790 32.086 30.300 -0.006 0.000 1.233 173 R HN 0.567 nan 8.270 nan 0.000 0.464 174 A N 1.586 124.413 122.820 0.011 0.000 2.606 174 A HA 0.694 5.008 4.320 -0.011 0.000 0.293 174 A C -2.933 174.682 177.584 0.052 0.000 1.082 174 A CA -1.749 50.303 52.037 0.025 0.000 0.685 174 A CB 1.987 21.001 19.000 0.024 0.000 1.284 174 A HN 0.534 nan 8.150 nan 0.000 0.408 175 P HA 0.385 nan 4.420 nan 0.000 0.268 175 P C -1.146 176.220 177.300 0.110 0.000 1.204 175 P CA 0.530 63.664 63.100 0.057 0.000 0.768 175 P CB 0.095 31.809 31.700 0.023 0.000 0.842 176 F N 3.284 123.197 119.950 -0.061 0.000 2.771 176 F HA 0.374 4.894 4.527 -0.011 0.000 0.365 176 F C -0.333 175.430 175.800 -0.062 0.000 1.169 176 F CA -0.045 57.911 58.000 -0.073 0.000 1.093 176 F CB 0.835 39.765 39.000 -0.117 0.000 1.363 176 F HN 0.253 nan 8.300 nan 0.000 0.496 177 T N 0.778 115.196 114.554 -0.226 0.000 2.926 177 T HA 0.379 4.723 4.350 -0.011 0.000 0.289 177 T C -0.043 174.604 174.700 -0.088 0.000 1.054 177 T CA -0.928 61.114 62.100 -0.096 0.000 1.015 177 T CB 1.520 70.365 68.868 -0.039 0.000 1.167 177 T HN 0.553 nan 8.240 nan 0.000 0.526 178 N N -0.155 118.569 118.700 0.040 0.000 2.671 178 N HA -0.180 4.553 4.740 -0.011 0.000 0.261 178 N C -1.398 174.225 175.510 0.190 0.000 1.053 178 N CA 0.437 53.541 53.050 0.089 0.000 0.732 178 N CB -1.649 36.860 38.487 0.037 0.000 0.887 178 N HN 0.717 nan 8.380 nan 0.000 0.546 179 F N 0.833 120.845 119.950 0.104 0.000 2.574 179 F HA 0.363 4.885 4.527 -0.007 0.000 0.313 179 F C -1.009 174.998 175.800 0.345 0.000 1.130 179 F CA -1.242 56.883 58.000 0.208 0.000 0.936 179 F CB 1.430 40.604 39.000 0.290 0.000 1.219 179 F HN 0.078 nan 8.300 nan 0.000 0.445 180 D N 8.103 128.238 120.400 -0.442 0.000 2.454 180 D HA 0.349 4.983 4.640 -0.011 0.000 0.225 180 D C -1.921 174.046 176.300 -0.554 0.000 1.081 180 D CA -2.480 51.370 54.000 -0.251 0.000 0.864 180 D CB 1.983 42.719 40.800 -0.107 0.000 1.040 180 D HN 0.282 nan 8.370 nan 0.000 0.517 181 P HA -0.120 nan 4.420 nan 0.000 0.231 181 P C 1.000 178.249 177.300 -0.085 0.000 1.158 181 P CA 0.483 63.423 63.100 -0.267 0.000 0.763 181 P CB 0.103 31.637 31.700 -0.276 0.000 0.805 182 S N -0.597 115.161 115.700 0.097 0.000 2.515 182 S HA -0.088 4.376 4.470 -0.011 0.000 0.231 182 S C 1.764 176.341 174.600 -0.038 0.000 0.987 182 S CA 1.384 59.617 58.200 0.055 0.000 0.936 182 S CB -1.763 61.400 63.200 -0.062 0.000 0.766 182 S HN 0.321 nan 8.310 nan 0.000 0.528 183 T N -0.015 114.486 114.554 -0.089 0.000 3.085 183 T HA 0.236 4.580 4.350 -0.011 0.000 0.263 183 T C 1.474 176.178 174.700 0.007 0.000 1.127 183 T CA 0.379 62.444 62.100 -0.057 0.000 1.103 183 T CB -0.532 68.281 68.868 -0.092 0.000 0.921 183 T HN 0.437 nan 8.240 nan 0.000 0.510 184 L N -0.106 121.121 121.223 0.007 0.000 2.529 184 L HA 0.395 4.729 4.340 -0.011 0.000 0.223 184 L C 0.846 177.745 176.870 0.048 0.000 1.113 184 L CA -0.074 54.804 54.840 0.063 0.000 0.861 184 L CB -0.198 41.889 42.059 0.046 0.000 1.012 184 L HN 0.235 nan 8.230 nan 0.000 0.461 185 L N 1.130 122.363 121.223 0.017 0.000 2.453 185 L HA 0.229 4.563 4.340 -0.011 0.000 0.261 185 L C -1.746 175.131 176.870 0.012 0.000 1.179 185 L CA -1.777 53.073 54.840 0.016 0.000 0.813 185 L CB -0.038 42.020 42.059 -0.001 0.000 1.110 185 L HN -0.127 nan 8.230 nan 0.000 0.466 186 P HA 0.053 nan 4.420 nan 0.000 0.272 186 P C 0.337 177.625 177.300 -0.020 0.000 1.240 186 P CA -0.429 62.668 63.100 -0.004 0.000 0.791 186 P CB 0.845 32.537 31.700 -0.015 0.000 0.978 187 S N -0.194 115.492 115.700 -0.024 0.000 2.382 187 S HA -0.082 4.382 4.470 -0.011 0.000 0.228 187 S C 1.179 175.753 174.600 -0.043 0.000 1.027 187 S CA 0.800 58.982 58.200 -0.030 0.000 0.991 187 S CB -0.751 62.433 63.200 -0.026 0.000 0.823 187 S HN 0.593 nan 8.310 nan 0.000 0.469 188 S N 0.166 115.832 115.700 -0.057 0.000 2.508 188 S HA 0.565 5.029 4.470 -0.011 0.000 0.284 188 S C 0.028 174.584 174.600 -0.072 0.000 1.192 188 S CA -0.903 57.251 58.200 -0.076 0.000 1.070 188 S CB 0.749 63.880 63.200 -0.116 0.000 1.004 188 S HN 0.438 nan 8.310 nan 0.000 0.493 189 L N 3.278 124.471 121.223 -0.050 0.000 2.928 189 L HA 0.328 4.662 4.340 -0.011 0.000 0.246 189 L C -0.183 176.728 176.870 0.069 0.000 1.239 189 L CA -0.376 54.458 54.840 -0.009 0.000 1.035 189 L CB -0.066 41.985 42.059 -0.014 0.000 1.360 189 L HN 0.550 nan 8.230 nan 0.000 0.529 190 D N 1.601 121.964 120.400 -0.062 0.000 2.423 190 D HA 0.289 4.922 4.640 -0.011 0.000 0.238 190 D C -0.192 176.070 176.300 -0.065 0.000 1.142 190 D CA 0.692 54.613 54.000 -0.131 0.000 0.884 190 D CB 0.928 41.412 40.800 -0.526 0.000 1.199 190 D HN 0.034 nan 8.370 nan 0.000 0.438 191 F N -1.348 118.523 119.950 -0.132 0.000 2.745 191 F HA 0.654 5.175 4.527 -0.010 0.000 0.316 191 F C -1.580 174.176 175.800 -0.074 0.000 1.155 191 F CA -1.380 56.547 58.000 -0.121 0.000 0.937 191 F CB 1.112 40.093 39.000 -0.031 0.000 1.361 191 F HN 0.140 nan 8.300 nan 0.000 0.472 192 W N 0.510 122.010 121.300 0.333 0.000 2.706 192 W HA 0.644 5.297 4.660 -0.011 0.000 0.346 192 W C -0.801 175.933 176.519 0.359 0.000 1.071 192 W CA -0.804 56.652 57.345 0.184 0.000 1.206 192 W CB 2.122 31.685 29.460 0.172 0.000 1.413 192 W HN 0.732 nan 8.180 nan 0.000 0.542 193 T N 2.481 117.340 114.554 0.508 0.000 2.933 193 T HA 0.651 4.995 4.350 -0.011 0.000 0.305 193 T C -1.753 173.187 174.700 0.401 0.000 1.092 193 T CA -0.221 62.133 62.100 0.424 0.000 1.008 193 T CB 1.251 70.310 68.868 0.319 0.000 1.102 193 T HN 0.316 nan 8.240 nan 0.000 0.469 194 Y N 2.017 122.449 120.300 0.220 0.000 2.624 194 Y HA 0.766 5.309 4.550 -0.011 0.000 0.334 194 Y C -3.240 172.798 175.900 0.230 0.000 1.155 194 Y CA -2.567 55.640 58.100 0.179 0.000 1.046 194 Y CB 0.751 39.298 38.460 0.144 0.000 1.316 194 Y HN 0.385 nan 8.280 nan 0.000 0.457 195 P HA 0.438 nan 4.420 nan 0.000 0.287 195 P C -0.436 176.954 177.300 0.149 0.000 1.307 195 P CA 0.474 63.630 63.100 0.093 0.000 0.777 195 P CB 1.632 33.415 31.700 0.138 0.000 0.883 196 G N 2.206 111.076 108.800 0.117 0.000 3.195 196 G HA2 0.687 4.640 3.960 -0.011 0.000 0.217 196 G HA3 0.687 4.640 3.960 -0.011 0.000 0.217 196 G C -0.794 174.289 174.900 0.305 0.000 1.166 196 G CA -0.392 44.883 45.100 0.292 0.000 0.812 196 G HN 0.624 nan 8.290 nan 0.000 0.617 197 S N -1.661 114.292 115.700 0.421 0.000 2.756 197 S HA 0.688 5.151 4.470 -0.011 0.000 0.292 197 S C -0.717 174.096 174.600 0.355 0.000 1.175 197 S CA -0.775 57.605 58.200 0.300 0.000 0.833 197 S CB 0.872 64.190 63.200 0.197 0.000 1.184 197 S HN 0.577 nan 8.310 nan 0.000 0.506 198 L N 1.610 122.931 121.223 0.163 0.000 2.426 198 L HA 0.297 4.631 4.340 -0.011 0.000 0.271 198 L C 1.679 178.598 176.870 0.082 0.000 1.169 198 L CA -0.012 54.873 54.840 0.076 0.000 0.836 198 L CB 0.791 42.764 42.059 -0.143 0.000 1.112 198 L HN 1.085 nan 8.230 nan 0.000 0.465 199 T N -2.572 112.069 114.554 0.144 0.000 3.169 199 T HA 0.069 4.413 4.350 -0.011 0.000 0.250 199 T C 0.287 175.100 174.700 0.190 0.000 1.111 199 T CA -0.059 62.148 62.100 0.177 0.000 1.010 199 T CB -0.536 68.462 68.868 0.216 0.000 0.984 199 T HN 0.762 nan 8.240 nan 0.000 0.537 200 H N -1.725 117.251 119.070 -0.157 0.000 3.016 200 H HA 0.485 5.037 4.556 -0.007 0.000 0.362 200 H C -3.469 171.202 175.328 -1.094 0.000 1.233 200 H CA -2.541 53.049 56.048 -0.763 0.000 1.124 200 H CB 0.783 30.162 29.762 -0.640 0.000 1.850 200 H HN -0.200 nan 8.280 nan 0.000 0.549 201 P HA -0.090 nan 4.420 nan 0.000 0.263 201 P C -1.750 174.969 177.300 -0.969 0.000 1.162 201 P CA -0.324 61.788 63.100 -1.645 0.000 0.758 201 P CB 0.400 30.613 31.700 -2.479 0.000 0.773 202 P HA 0.013 nan 4.420 nan 0.000 0.242 202 P C 0.262 177.096 177.300 -0.777 0.000 1.197 202 P CA 0.403 62.906 63.100 -0.994 0.000 0.765 202 P CB -0.012 31.055 31.700 -1.055 0.000 0.936 203 L N -3.402 117.431 121.223 -0.650 0.000 3.865 203 L HA -0.228 4.106 4.340 -0.011 0.000 0.408 203 L C -0.232 176.588 176.870 -0.084 0.000 1.209 203 L CA 0.008 54.661 54.840 -0.311 0.000 0.940 203 L CB -2.834 39.087 42.059 -0.229 0.000 1.971 203 L HN 0.029 nan 8.230 nan 0.000 0.899 204 Y N 0.973 121.223 120.300 -0.083 0.000 2.712 204 Y HA 0.041 4.585 4.550 -0.009 0.000 0.333 204 Y C 1.569 177.473 175.900 0.006 0.000 1.225 204 Y CA -0.377 57.702 58.100 -0.034 0.000 1.499 204 Y CB 0.143 38.572 38.460 -0.052 0.000 1.288 204 Y HN 0.157 nan 8.280 nan 0.000 0.575 205 E N 1.383 121.702 120.200 0.198 0.000 2.110 205 E HA 0.128 4.472 4.350 -0.011 0.000 0.300 205 E C 0.093 176.759 176.600 0.109 0.000 1.278 205 E CA 0.041 56.528 56.400 0.145 0.000 1.365 205 E CB -0.109 29.665 29.700 0.125 0.000 1.283 205 E HN 0.597 nan 8.360 nan 0.000 0.490 206 S N -0.825 114.940 115.700 0.108 0.000 2.846 206 S HA 0.172 4.636 4.470 -0.011 0.000 0.249 206 S C 0.195 174.828 174.600 0.054 0.000 1.028 206 S CA -0.476 57.766 58.200 0.070 0.000 1.043 206 S CB 0.482 63.708 63.200 0.043 0.000 0.990 206 S HN 0.052 nan 8.310 nan 0.000 0.564 207 V N 2.292 122.222 119.914 0.027 0.000 2.417 207 V HA 0.488 4.601 4.120 -0.011 0.000 0.291 207 V C -0.148 175.853 176.094 -0.155 0.000 1.024 207 V CA -0.373 61.847 62.300 -0.134 0.000 0.861 207 V CB 1.512 33.133 31.823 -0.336 0.000 0.985 207 V HN 0.372 nan 8.190 nan 0.000 0.436 208 T N 4.723 119.177 114.554 -0.167 0.000 2.738 208 T HA 0.323 4.667 4.350 -0.011 0.000 0.298 208 T C -0.534 174.034 174.700 -0.219 0.000 0.962 208 T CA -0.067 61.989 62.100 -0.073 0.000 0.972 208 T CB 0.130 69.093 68.868 0.158 0.000 0.928 208 T HN 0.556 nan 8.240 nan 0.000 0.474 209 W N 3.569 124.715 121.300 -0.257 0.000 2.316 209 W HA 0.525 5.178 4.660 -0.012 0.000 0.321 209 W C -0.069 176.401 176.519 -0.082 0.000 1.203 209 W CA -0.937 56.272 57.345 -0.226 0.000 1.214 209 W CB 0.688 29.888 29.460 -0.432 0.000 1.169 209 W HN 0.320 nan 8.180 nan 0.000 0.561 210 I N 6.165 126.855 120.570 0.201 0.000 2.466 210 I HA 0.206 4.369 4.170 -0.011 0.000 0.279 210 I C -0.717 175.551 176.117 0.251 0.000 1.033 210 I CA -0.989 60.395 61.300 0.141 0.000 1.123 210 I CB 0.318 38.246 38.000 -0.120 0.000 1.237 210 I HN 0.185 nan 8.210 nan 0.000 0.460 211 I N 4.936 125.729 120.570 0.371 0.000 2.321 211 I HA 0.263 4.427 4.170 -0.011 0.000 0.291 211 I C 0.513 176.848 176.117 0.364 0.000 0.998 211 I CA -0.379 61.129 61.300 0.347 0.000 1.227 211 I CB 1.342 39.556 38.000 0.358 0.000 1.368 211 I HN 0.424 nan 8.210 nan 0.000 0.466 212 C N 6.039 125.473 119.300 0.223 0.000 2.644 212 C HA 0.077 4.531 4.460 -0.011 0.000 0.417 212 C C 2.161 177.161 174.990 0.017 0.000 1.304 212 C CA -0.454 58.621 59.018 0.095 0.000 2.035 212 C CB 0.533 28.303 27.740 0.051 0.000 2.673 212 C HN 0.865 nan 8.230 nan 0.000 0.602 213 K N 1.491 121.721 120.400 -0.284 0.000 2.062 213 K HA -0.058 4.255 4.320 -0.011 0.000 0.205 213 K C 0.840 177.328 176.600 -0.187 0.000 1.051 213 K CA 1.117 57.117 56.287 -0.478 0.000 0.941 213 K CB 0.064 31.962 32.500 -1.004 0.000 0.719 213 K HN 0.813 nan 8.250 nan 0.000 0.440 214 E N 1.431 121.526 120.200 -0.176 0.000 2.283 214 E HA 0.039 4.382 4.350 -0.011 0.000 0.278 214 E C -0.821 175.741 176.600 -0.063 0.000 1.027 214 E CA -0.497 55.838 56.400 -0.108 0.000 0.843 214 E CB 1.036 30.672 29.700 -0.107 0.000 1.062 214 E HN 0.315 nan 8.360 nan 0.000 0.401 215 S N 4.179 119.839 115.700 -0.067 0.000 2.707 215 S HA 0.593 5.056 4.470 -0.011 0.000 0.276 215 S C 0.305 174.898 174.600 -0.010 0.000 1.179 215 S CA -0.887 57.271 58.200 -0.071 0.000 0.992 215 S CB 0.737 63.841 63.200 -0.161 0.000 1.030 215 S HN 0.538 nan 8.310 nan 0.000 0.554 216 I N -1.212 119.374 120.570 0.027 0.000 2.846 216 I HA 0.731 4.895 4.170 -0.011 0.000 0.307 216 I C -0.067 176.096 176.117 0.077 0.000 1.053 216 I CA -1.054 60.282 61.300 0.059 0.000 1.050 216 I CB 2.170 40.225 38.000 0.092 0.000 1.239 216 I HN 0.787 nan 8.210 nan 0.000 0.439 217 S N 3.054 118.798 115.700 0.074 0.000 2.693 217 S HA 0.803 5.267 4.470 -0.011 0.000 0.276 217 S C -0.497 174.150 174.600 0.079 0.000 1.192 217 S CA -0.542 57.703 58.200 0.075 0.000 0.994 217 S CB 1.944 65.176 63.200 0.054 0.000 1.012 217 S HN 1.021 nan 8.310 nan 0.000 0.550 218 V N 1.079 121.029 119.914 0.060 0.000 2.950 218 V HA 0.573 4.687 4.120 -0.011 0.000 0.295 218 V C -0.345 175.746 176.094 -0.005 0.000 1.297 218 V CA -0.035 62.276 62.300 0.019 0.000 0.962 218 V CB 1.921 33.767 31.823 0.039 0.000 1.081 218 V HN 1.468 nan 8.190 nan 0.000 0.432 219 S N 4.102 119.772 115.700 -0.050 0.000 2.669 219 S HA 0.420 4.884 4.470 -0.011 0.000 0.270 219 S C 1.138 175.697 174.600 -0.068 0.000 1.225 219 S CA 0.259 58.431 58.200 -0.047 0.000 0.991 219 S CB 1.576 64.744 63.200 -0.054 0.000 0.987 219 S HN 0.964 nan 8.310 nan 0.000 0.552 220 S N 0.935 116.608 115.700 -0.046 0.000 2.399 220 S HA -0.091 4.372 4.470 -0.011 0.000 0.231 220 S C 1.599 176.148 174.600 -0.084 0.000 1.022 220 S CA 1.597 59.769 58.200 -0.046 0.000 0.983 220 S CB -0.563 62.623 63.200 -0.024 0.000 0.803 220 S HN 0.809 nan 8.310 nan 0.000 0.480 221 E N 1.401 121.544 120.200 -0.095 0.000 2.107 221 E HA -0.045 4.299 4.350 -0.011 0.000 0.191 221 E C 2.202 178.685 176.600 -0.196 0.000 0.982 221 E CA 0.758 57.087 56.400 -0.119 0.000 0.809 221 E CB -0.203 29.442 29.700 -0.093 0.000 0.756 221 E HN 0.532 nan 8.360 nan 0.000 0.459 222 Q N 0.006 119.664 119.800 -0.237 0.000 2.119 222 Q HA -0.049 4.284 4.340 -0.011 0.000 0.201 222 Q C 2.167 177.792 176.000 -0.624 0.000 0.972 222 Q CA 0.860 56.424 55.803 -0.398 0.000 0.847 222 Q CB -0.099 28.422 28.738 -0.361 0.000 0.903 222 Q HN 0.289 nan 8.270 nan 0.000 0.433 223 L N 0.183 121.140 121.223 -0.443 0.000 2.083 223 L HA -0.182 4.152 4.340 -0.011 0.000 0.209 223 L C 2.463 179.128 176.870 -0.342 0.000 1.083 223 L CA 0.893 55.493 54.840 -0.400 0.000 0.752 223 L CB -0.551 41.440 42.059 -0.114 0.000 0.899 223 L HN 0.217 nan 8.230 nan 0.000 0.433 224 A N -0.658 122.016 122.820 -0.243 0.000 1.972 224 A HA -0.232 4.082 4.320 -0.011 0.000 0.219 224 A C 2.224 179.680 177.584 -0.213 0.000 1.169 224 A CA 1.373 53.309 52.037 -0.170 0.000 0.635 224 A CB -0.356 18.575 19.000 -0.115 0.000 0.810 224 A HN 0.482 nan 8.150 nan 0.000 0.446 225 Q N -1.479 118.135 119.800 -0.309 0.000 2.119 225 Q HA -0.133 4.201 4.340 -0.011 0.000 0.201 225 Q C 1.766 177.609 176.000 -0.261 0.000 0.972 225 Q CA 1.288 56.919 55.803 -0.286 0.000 0.847 225 Q CB -0.264 28.271 28.738 -0.338 0.000 0.903 225 Q HN 0.694 nan 8.270 nan 0.000 0.433 226 F N 0.756 120.400 119.950 -0.510 0.000 2.102 226 F HA -0.125 4.393 4.527 -0.015 0.000 0.298 226 F C 2.274 177.626 175.800 -0.747 0.000 1.105 226 F CA 1.146 58.614 58.000 -0.888 0.000 1.239 226 F CB -0.573 37.433 39.000 -1.656 0.000 0.991 226 F HN -0.060 nan 8.300 nan 0.000 0.474 227 R N 0.176 120.466 120.500 -0.350 0.000 2.237 227 R HA -0.087 4.247 4.340 -0.011 0.000 0.219 227 R C 2.141 178.457 176.300 0.027 0.000 1.080 227 R CA 1.162 57.240 56.100 -0.037 0.000 0.995 227 R CB -0.430 29.887 30.300 0.029 0.000 0.875 227 R HN 0.323 nan 8.270 nan 0.000 0.462 228 S N -0.618 115.057 115.700 -0.041 0.000 2.558 228 S HA 0.107 4.571 4.470 -0.011 0.000 0.217 228 S C 0.714 175.310 174.600 -0.007 0.000 0.975 228 S CA -0.238 57.949 58.200 -0.021 0.000 0.912 228 S CB -0.001 63.166 63.200 -0.054 0.000 0.776 228 S HN 0.102 nan 8.310 nan 0.000 0.526 229 L N 1.764 122.993 121.223 0.010 0.000 2.461 229 L HA 0.294 4.628 4.340 -0.011 0.000 0.272 229 L C -0.130 176.774 176.870 0.057 0.000 1.197 229 L CA -0.210 54.646 54.840 0.026 0.000 0.836 229 L CB 0.569 42.675 42.059 0.079 0.000 1.105 229 L HN 0.275 nan 8.230 nan 0.000 0.477 230 L N 1.679 122.919 121.223 0.028 0.000 2.325 230 L HA 0.275 4.609 4.340 -0.011 0.000 0.278 230 L C 0.961 177.842 176.870 0.018 0.000 1.023 230 L CA -0.317 54.538 54.840 0.024 0.000 0.811 230 L CB 1.796 43.857 42.059 0.004 0.000 1.249 230 L HN 0.725 nan 8.230 nan 0.000 0.431 231 S N -0.189 115.520 115.700 0.016 0.000 2.524 231 S HA 0.020 4.484 4.470 -0.011 0.000 0.216 231 S C 0.565 175.151 174.600 -0.023 0.000 0.987 231 S CA -0.503 57.693 58.200 -0.006 0.000 0.909 231 S CB -0.381 62.817 63.200 -0.003 0.000 0.781 231 S HN 0.779 nan 8.310 nan 0.000 0.521 232 N N 2.014 120.704 118.700 -0.016 0.000 2.458 232 N HA 0.357 5.091 4.740 -0.011 0.000 0.271 232 N C 0.120 175.616 175.510 -0.023 0.000 1.210 232 N CA -0.405 52.633 53.050 -0.020 0.000 0.978 232 N CB 1.313 39.793 38.487 -0.013 0.000 1.206 232 N HN 0.176 nan 8.380 nan 0.000 0.536 233 V N -2.803 117.097 119.914 -0.024 0.000 2.904 233 V HA 0.295 4.409 4.120 -0.011 0.000 0.305 233 V C 0.604 176.686 176.094 -0.019 0.000 1.067 233 V CA -1.037 61.249 62.300 -0.024 0.000 1.044 233 V CB 0.407 32.215 31.823 -0.024 0.000 1.050 233 V HN 0.869 nan 8.190 nan 0.000 0.475 234 E N 1.646 121.835 120.200 -0.019 0.000 2.529 234 E HA 0.331 4.675 4.350 -0.011 0.000 0.259 234 E C 1.203 177.795 176.600 -0.014 0.000 0.966 234 E CA 1.156 57.547 56.400 -0.016 0.000 0.937 234 E CB -0.056 29.634 29.700 -0.016 0.000 0.923 234 E HN 1.490 nan 8.360 nan 0.000 0.468 235 G N 4.155 112.948 108.800 -0.012 0.000 2.349 235 G HA2 -0.219 3.735 3.960 -0.011 0.000 0.213 235 G HA3 -0.219 3.735 3.960 -0.011 0.000 0.213 235 G C -0.067 174.828 174.900 -0.009 0.000 1.044 235 G CA 0.066 45.160 45.100 -0.010 0.000 0.633 235 G HN 0.640 nan 8.290 nan 0.000 0.506 236 D N 0.833 121.227 120.400 -0.010 0.000 2.377 236 D HA 0.425 5.058 4.640 -0.011 0.000 0.245 236 D C 0.693 176.989 176.300 -0.006 0.000 1.196 236 D CA -0.310 53.685 54.000 -0.008 0.000 0.962 236 D CB 0.329 41.123 40.800 -0.010 0.000 1.127 236 D HN 0.341 nan 8.370 nan 0.000 0.471 237 N N -0.465 118.233 118.700 -0.004 0.000 2.412 237 N HA 0.159 4.893 4.740 -0.011 0.000 0.254 237 N C -0.975 174.535 175.510 -0.001 0.000 1.232 237 N CA -0.242 52.807 53.050 -0.001 0.000 0.880 237 N CB 0.451 38.939 38.487 0.001 0.000 1.076 237 N HN 0.362 nan 8.380 nan 0.000 0.458 238 A N 2.814 125.634 122.820 0.001 0.000 2.488 238 A HA 0.331 4.645 4.320 -0.011 0.000 0.249 238 A C -0.485 177.104 177.584 0.009 0.000 1.083 238 A CA -0.289 51.749 52.037 0.003 0.000 0.768 238 A CB 0.177 19.178 19.000 0.002 0.000 1.017 238 A HN 0.515 nan 8.150 nan 0.000 0.496 239 V N 6.243 126.164 119.914 0.011 0.000 2.385 239 V HA 0.247 4.361 4.120 -0.011 0.000 0.277 239 V C -2.427 173.685 176.094 0.030 0.000 1.012 239 V CA -1.381 60.931 62.300 0.018 0.000 0.832 239 V CB 1.342 33.172 31.823 0.012 0.000 1.028 239 V HN 0.775 nan 8.190 nan 0.000 0.436 240 P HA 0.129 nan 4.420 nan 0.000 0.267 240 P C 0.049 177.406 177.300 0.095 0.000 1.200 240 P CA 0.136 63.277 63.100 0.067 0.000 0.772 240 P CB 0.454 32.195 31.700 0.069 0.000 0.855 241 M N 3.221 122.916 119.600 0.159 0.000 2.775 241 M HA 0.021 4.494 4.480 -0.011 0.000 0.313 241 M C 1.300 177.809 176.300 0.349 0.000 1.429 241 M CA 0.081 55.518 55.300 0.228 0.000 1.494 241 M CB 0.265 33.104 32.600 0.398 0.000 1.274 241 M HN 0.356 nan 8.290 nan 0.000 0.491 242 Q N 1.079 120.984 119.800 0.174 0.000 2.079 242 Q HA -0.086 4.248 4.340 -0.011 0.000 0.200 242 Q C 0.107 176.314 176.000 0.346 0.000 0.974 242 Q CA 1.487 57.442 55.803 0.254 0.000 0.840 242 Q CB -0.065 28.797 28.738 0.206 0.000 0.898 242 Q HN 0.830 nan 8.270 nan 0.000 0.430 243 H N -2.759 116.348 119.070 0.063 0.000 3.037 243 H HA 0.438 4.991 4.556 -0.005 0.000 0.336 243 H C -0.874 174.131 175.328 -0.539 0.000 1.323 243 H CA -0.887 55.043 56.048 -0.197 0.000 1.159 243 H CB 0.255 29.980 29.762 -0.062 0.000 1.882 243 H HN -0.033 nan 8.280 nan 0.000 0.535 244 N N 0.395 118.659 118.700 -0.727 0.000 2.453 244 N HA 0.082 4.816 4.740 -0.011 0.000 0.267 244 N C -1.612 173.437 175.510 -0.767 0.000 1.482 244 N CA -0.614 51.638 53.050 -1.330 0.000 0.841 244 N CB -0.842 36.993 38.487 -1.087 0.000 1.408 244 N HN 0.849 nan 8.380 nan 0.000 0.490 245 N N -0.549 117.969 118.700 -0.304 0.000 2.399 245 N HA 0.322 5.055 4.740 -0.011 0.000 0.295 245 N C -0.604 174.964 175.510 0.097 0.000 1.048 245 N CA -0.949 52.087 53.050 -0.023 0.000 0.886 245 N CB 1.969 40.459 38.487 0.006 0.000 1.185 245 N HN 0.138 nan 8.380 nan 0.000 0.487 246 R N 1.883 122.459 120.500 0.127 0.000 2.404 246 R HA 0.389 4.723 4.340 -0.011 0.000 0.291 246 R C -2.441 173.829 176.300 -0.050 0.000 1.025 246 R CA -1.670 54.471 56.100 0.068 0.000 0.991 246 R CB 0.654 31.028 30.300 0.124 0.000 1.053 246 R HN 0.463 nan 8.270 nan 0.000 0.479 247 P HA 0.009 nan 4.420 nan 0.000 0.270 247 P C -0.745 176.489 177.300 -0.111 0.000 1.223 247 P CA -0.087 62.953 63.100 -0.101 0.000 0.785 247 P CB 0.585 32.216 31.700 -0.116 0.000 0.923 248 T N 0.004 114.491 114.554 -0.112 0.000 2.926 248 T HA 0.205 4.549 4.350 -0.011 0.000 0.307 248 T C -0.010 174.626 174.700 -0.107 0.000 1.059 248 T CA -0.628 61.391 62.100 -0.134 0.000 1.122 248 T CB 0.223 69.013 68.868 -0.129 0.000 0.972 248 T HN 0.230 nan 8.240 nan 0.000 0.545 249 Q N 1.119 120.855 119.800 -0.106 0.000 2.297 249 Q HA 0.446 4.779 4.340 -0.011 0.000 0.269 249 Q C -2.646 173.314 176.000 -0.067 0.000 1.051 249 Q CA -2.478 53.284 55.803 -0.068 0.000 0.869 249 Q CB 0.750 29.466 28.738 -0.036 0.000 1.346 249 Q HN 0.502 nan 8.270 nan 0.000 0.457 250 P HA -0.027 nan 4.420 nan 0.000 0.264 250 P C 0.544 177.822 177.300 -0.036 0.000 1.193 250 P CA -0.068 63.008 63.100 -0.040 0.000 0.763 250 P CB 0.479 32.166 31.700 -0.021 0.000 0.810 251 L N 3.837 125.028 121.223 -0.054 0.000 2.141 251 L HA -0.100 4.234 4.340 -0.011 0.000 0.209 251 L C 0.700 177.565 176.870 -0.009 0.000 1.094 251 L CA 1.438 56.246 54.840 -0.053 0.000 0.763 251 L CB -0.803 41.208 42.059 -0.081 0.000 0.908 251 L HN 0.350 nan 8.230 nan 0.000 0.437 252 K N 0.180 120.575 120.400 -0.007 0.000 3.077 252 K HA -0.238 4.076 4.320 -0.011 0.000 0.264 252 K C 1.039 177.648 176.600 0.015 0.000 1.008 252 K CA 0.759 57.051 56.287 0.008 0.000 0.740 252 K CB -2.586 29.927 32.500 0.022 0.000 1.273 252 K HN 0.683 nan 8.250 nan 0.000 0.477 253 G N -0.568 108.235 108.800 0.006 0.000 2.199 253 G HA2 -0.368 3.586 3.960 -0.011 0.000 0.254 253 G HA3 -0.368 3.586 3.960 -0.011 0.000 0.254 253 G C 0.316 175.229 174.900 0.022 0.000 0.982 253 G CA 0.526 45.634 45.100 0.012 0.000 0.632 253 G HN 0.431 nan 8.290 nan 0.000 0.529 254 R N 0.505 121.024 120.500 0.032 0.000 2.738 254 R HA 0.473 4.807 4.340 -0.011 0.000 0.268 254 R C -0.136 176.186 176.300 0.037 0.000 1.062 254 R CA 0.860 56.995 56.100 0.058 0.000 1.158 254 R CB 0.318 30.679 30.300 0.102 0.000 1.046 254 R HN 0.170 nan 8.270 nan 0.000 0.493 255 T N 1.575 116.166 114.554 0.061 0.000 2.792 255 T HA 0.265 4.609 4.350 -0.011 0.000 0.280 255 T C -0.550 174.194 174.700 0.074 0.000 0.990 255 T CA -0.645 61.481 62.100 0.043 0.000 0.960 255 T CB 1.535 70.427 68.868 0.040 0.000 0.939 255 T HN 0.144 nan 8.240 nan 0.000 0.439 256 V N 5.120 125.054 119.914 0.033 0.000 2.406 256 V HA 0.380 4.494 4.120 -0.011 0.000 0.272 256 V C 0.580 176.723 176.094 0.081 0.000 1.043 256 V CA -0.635 61.708 62.300 0.072 0.000 0.915 256 V CB 0.644 32.433 31.823 -0.057 0.000 0.988 256 V HN 0.695 nan 8.190 nan 0.000 0.466 257 R N 2.919 123.491 120.500 0.119 0.000 2.486 257 R HA 0.800 5.133 4.340 -0.011 0.000 0.286 257 R C -0.268 176.033 176.300 0.002 0.000 0.999 257 R CA -0.409 55.711 56.100 0.033 0.000 0.993 257 R CB 1.717 32.018 30.300 0.002 0.000 1.084 257 R HN 0.791 nan 8.270 nan 0.000 0.487 258 A N 0.551 123.241 122.820 -0.217 0.000 2.342 258 A HA 0.295 4.609 4.320 -0.011 0.000 0.323 258 A C 0.581 177.666 177.584 -0.833 0.000 1.125 258 A CA -0.705 50.994 52.037 -0.564 0.000 0.785 258 A CB 1.411 19.939 19.000 -0.787 0.000 1.221 258 A HN 0.823 nan 8.150 nan 0.000 0.463 259 S N 0.813 115.961 115.700 -0.921 0.000 2.593 259 S HA 0.301 4.765 4.470 -0.011 0.000 0.217 259 S C 0.260 174.568 174.600 -0.488 0.000 0.966 259 S CA 0.284 57.999 58.200 -0.808 0.000 0.914 259 S CB -0.762 61.744 63.200 -1.156 0.000 0.776 259 S HN 0.982 nan 8.310 nan 0.000 0.523 260 F N 0.000 119.623 119.950 -0.545 0.000 2.286 260 F HA 0.000 4.521 4.527 -0.011 0.000 0.279 260 F CA 0.000 57.847 58.000 -0.255 0.000 1.383 260 F CB 0.000 38.856 39.000 -0.240 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574