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 3ld5_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRILLNNGAK MPILGLGTWK SPPGQVTEAV KVAIDVGYRH IDCAHVYQNE DATA SEQUENCE NEVGVAIQEK LREQVVKREE LFIVSKLWCT YHEKGLVKGA CQKTLSDLKL DATA SEQUENCE DYLDLYLIHW PSGFKPGKEF FPLDESGNVV PSDTNILDTW AAMEELVDEG DATA SEQUENCE LVKAIGISNF NHLQVEMILN KPGLKYKPAV NQIECHPYLT QEKLIQYCQS DATA SEQUENCE KGIVVTAYSP LGSPDRPWAK PEDPSLLEDP RIKAIAAKHN KTTAQVLIRF DATA SEQUENCE PMQRNLVVIP KSVTPERIAE NFKVFDFELS SQDMTTLLSY NRNWRVCALL DATA SEQUENCE SCTSHKDYPF H 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.608 174.600 0.013 0.000 1.055 2 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 2 S CB 0.000 63.067 63.200 -0.221 0.000 0.593 3 R N 0.391 120.882 120.500 -0.014 0.000 2.795 3 R HA 0.721 5.080 4.340 0.033 0.000 0.275 3 R C -1.564 174.708 176.300 -0.047 0.000 0.981 3 R CA -0.663 55.414 56.100 -0.039 0.000 0.917 3 R CB 2.224 32.497 30.300 -0.045 0.000 1.202 3 R HN 0.406 nan 8.270 nan 0.000 0.469 4 I N 2.193 122.717 120.570 -0.077 0.000 2.441 4 I HA 0.268 4.458 4.170 0.033 0.000 0.295 4 I C -0.957 175.116 176.117 -0.074 0.000 0.994 4 I CA -1.274 59.983 61.300 -0.071 0.000 1.144 4 I CB 1.606 39.559 38.000 -0.078 0.000 1.314 4 I HN 0.439 nan 8.210 nan 0.000 0.445 5 L N 8.066 129.259 121.223 -0.050 0.000 2.319 5 L HA 0.399 4.759 4.340 0.033 0.000 0.280 5 L C -0.928 175.922 176.870 -0.034 0.000 1.099 5 L CA 0.281 55.099 54.840 -0.035 0.000 0.828 5 L CB 0.586 42.630 42.059 -0.025 0.000 1.150 5 L HN 0.491 nan 8.230 nan 0.000 0.442 6 L N 4.023 125.235 121.223 -0.019 0.000 2.416 6 L HA 0.362 4.721 4.340 0.033 0.000 0.262 6 L C 1.074 177.946 176.870 0.003 0.000 1.093 6 L CA -0.727 54.109 54.840 -0.006 0.000 0.801 6 L CB 0.726 42.800 42.059 0.025 0.000 1.191 6 L HN 0.760 nan 8.230 nan 0.000 0.459 7 N N 0.463 119.166 118.700 0.005 0.000 2.575 7 N HA -0.152 4.608 4.740 0.033 0.000 0.192 7 N C 0.600 176.128 175.510 0.029 0.000 1.200 7 N CA 0.354 53.411 53.050 0.012 0.000 0.897 7 N CB -0.530 37.961 38.487 0.007 0.000 0.990 7 N HN 0.655 nan 8.380 nan 0.000 0.449 8 N N -0.569 118.147 118.700 0.027 0.000 2.280 8 N HA 0.113 4.873 4.740 0.033 0.000 0.192 8 N C 1.066 176.580 175.510 0.007 0.000 1.109 8 N CA 0.529 53.588 53.050 0.015 0.000 0.855 8 N CB -0.186 38.295 38.487 -0.010 0.000 0.974 8 N HN 0.280 nan 8.380 nan 0.000 0.482 9 G N -0.920 107.887 108.800 0.012 0.000 2.176 9 G HA2 -0.176 3.804 3.960 0.033 0.000 0.253 9 G HA3 -0.176 3.804 3.960 0.033 0.000 0.253 9 G C 0.190 175.098 174.900 0.014 0.000 0.979 9 G CA 0.241 45.346 45.100 0.007 0.000 0.641 9 G HN 0.829 nan 8.290 nan 0.000 0.530 10 A N -0.210 122.630 122.820 0.034 0.000 2.282 10 A HA 0.795 5.134 4.320 0.033 0.000 0.319 10 A C 0.245 177.870 177.584 0.068 0.000 1.121 10 A CA -0.277 51.801 52.037 0.068 0.000 0.836 10 A CB 0.809 19.879 19.000 0.116 0.000 1.146 10 A HN 0.314 nan 8.150 nan 0.000 0.494 11 K N 0.659 121.103 120.400 0.074 0.000 2.159 11 K HA 0.498 4.837 4.320 0.033 0.000 0.266 11 K C -0.889 175.669 176.600 -0.070 0.000 0.975 11 K CA -0.092 56.198 56.287 0.005 0.000 0.865 11 K CB 1.826 34.329 32.500 0.005 0.000 1.087 11 K HN 0.750 nan 8.250 nan 0.000 0.446 12 M N 4.444 123.870 119.600 -0.290 0.000 2.243 12 M HA 0.348 4.848 4.480 0.033 0.000 0.324 12 M C -2.559 173.477 176.300 -0.440 0.000 1.031 12 M CA -2.121 52.709 55.300 -0.784 0.000 0.949 12 M CB 1.714 33.749 32.600 -0.943 0.000 1.615 12 M HN 0.204 nan 8.290 nan 0.000 0.430 13 P HA 0.048 nan 4.420 nan 0.000 0.267 13 P C 0.555 177.890 177.300 0.059 0.000 1.205 13 P CA 0.036 63.117 63.100 -0.032 0.000 0.765 13 P CB 0.149 31.926 31.700 0.127 0.000 0.828 14 I N 0.907 121.526 120.570 0.081 0.000 2.830 14 I HA 0.044 4.234 4.170 0.033 0.000 0.263 14 I C 0.253 176.440 176.117 0.117 0.000 1.230 14 I CA 0.990 62.335 61.300 0.075 0.000 1.480 14 I CB -0.122 37.898 38.000 0.032 0.000 1.095 14 I HN 0.101 nan 8.210 nan 0.000 0.455 15 L N 2.072 123.408 121.223 0.188 0.000 2.333 15 L HA 0.861 5.220 4.340 0.033 0.000 0.280 15 L C -0.068 176.925 176.870 0.205 0.000 1.004 15 L CA -0.201 54.726 54.840 0.146 0.000 0.820 15 L CB 1.346 43.452 42.059 0.079 0.000 1.247 15 L HN 0.146 nan 8.230 nan 0.000 0.416 16 G N 3.626 112.436 108.800 0.017 0.000 2.730 16 G HA2 0.546 4.525 3.960 0.033 0.000 0.289 16 G HA3 0.546 4.525 3.960 0.033 0.000 0.289 16 G C -2.002 172.974 174.900 0.126 0.000 1.341 16 G CA -0.774 44.224 45.100 -0.170 0.000 0.932 16 G HN 0.593 nan 8.290 nan 0.000 0.481 17 L N 1.431 122.712 121.223 0.097 0.000 2.264 17 L HA 0.691 5.050 4.340 0.033 0.000 0.289 17 L C 0.835 177.710 176.870 0.007 0.000 1.044 17 L CA -0.261 54.581 54.840 0.002 0.000 0.807 17 L CB 0.790 42.711 42.059 -0.231 0.000 1.192 17 L HN 0.643 nan 8.230 nan 0.000 0.425 18 G N 2.063 110.887 108.800 0.040 0.000 2.503 18 G HA2 0.405 4.385 3.960 0.033 0.000 0.257 18 G HA3 0.405 4.385 3.960 0.033 0.000 0.257 18 G C 0.459 175.391 174.900 0.054 0.000 1.214 18 G CA 0.321 45.468 45.100 0.079 0.000 0.839 18 G HN 0.810 nan 8.290 nan 0.000 0.559 19 T N -2.639 111.976 114.554 0.101 0.000 3.087 19 T HA 0.055 4.424 4.350 0.033 0.000 0.283 19 T C 0.113 174.815 174.700 0.004 0.000 0.956 19 T CA -0.522 61.626 62.100 0.080 0.000 0.894 19 T CB -0.100 68.865 68.868 0.162 0.000 1.160 19 T HN 0.460 nan 8.240 nan 0.000 0.532 20 W N 3.922 124.944 121.300 -0.465 0.000 2.308 20 W HA 0.445 5.128 4.660 0.037 0.000 0.324 20 W C 0.535 176.832 176.519 -0.370 0.000 1.387 20 W CA -0.416 56.413 57.345 -0.859 0.000 1.250 20 W CB 0.057 28.836 29.460 -1.135 0.000 1.257 20 W HN 0.434 nan 8.180 nan 0.000 0.554 21 K N 2.104 122.237 120.400 -0.445 0.000 3.548 21 K HA -0.185 4.155 4.320 0.033 0.000 0.296 21 K C 0.285 176.746 176.600 -0.232 0.000 1.324 21 K CA 1.033 57.048 56.287 -0.454 0.000 0.976 21 K CB -1.868 30.173 32.500 -0.765 0.000 1.294 21 K HN 0.370 nan 8.250 nan 0.000 0.464 22 S N 2.609 118.224 115.700 -0.142 0.000 2.465 22 S HA 0.187 4.676 4.470 0.033 0.000 0.280 22 S C -2.165 172.408 174.600 -0.044 0.000 1.232 22 S CA -0.785 57.365 58.200 -0.083 0.000 1.066 22 S CB 0.490 63.662 63.200 -0.046 0.000 0.929 22 S HN 0.005 nan 8.310 nan 0.000 0.494 23 P HA 0.084 nan 4.420 nan 0.000 0.266 23 P C -1.697 175.600 177.300 -0.005 0.000 1.195 23 P CA -1.267 61.818 63.100 -0.025 0.000 0.768 23 P CB 0.100 31.780 31.700 -0.033 0.000 0.838 24 P HA -0.147 nan 4.420 nan 0.000 0.218 24 P C 1.327 178.632 177.300 0.008 0.000 1.148 24 P CA 1.729 64.840 63.100 0.018 0.000 0.822 24 P CB -0.378 31.338 31.700 0.027 0.000 0.784 25 G N -0.711 108.090 108.800 0.001 0.000 2.848 25 G HA2 -0.132 3.847 3.960 0.033 0.000 0.208 25 G HA3 -0.132 3.847 3.960 0.033 0.000 0.208 25 G C 1.372 176.267 174.900 -0.009 0.000 1.152 25 G CA 0.245 45.344 45.100 -0.003 0.000 0.789 25 G HN 0.344 nan 8.290 nan 0.000 0.531 26 Q N -1.259 118.533 119.800 -0.013 0.000 2.288 26 Q HA 0.235 4.595 4.340 0.033 0.000 0.256 26 Q C 2.125 178.111 176.000 -0.023 0.000 0.835 26 Q CA -0.142 55.649 55.803 -0.021 0.000 0.958 26 Q CB 0.695 29.415 28.738 -0.029 0.000 1.125 26 Q HN 0.236 nan 8.270 nan 0.000 0.513 27 V N 0.588 120.493 119.914 -0.016 0.000 2.719 27 V HA -0.163 3.977 4.120 0.033 0.000 0.252 27 V C 1.743 177.828 176.094 -0.016 0.000 1.065 27 V CA 2.022 64.313 62.300 -0.016 0.000 1.086 27 V CB -0.056 31.769 31.823 0.003 0.000 0.700 27 V HN 0.387 nan 8.190 nan 0.000 0.467 28 T N 0.392 114.941 114.554 -0.009 0.000 2.708 28 T HA -0.152 4.217 4.350 0.033 0.000 0.266 28 T C 2.068 176.756 174.700 -0.020 0.000 1.037 28 T CA 2.064 64.158 62.100 -0.011 0.000 1.146 28 T CB -0.453 68.412 68.868 -0.005 0.000 0.865 28 T HN 0.778 nan 8.240 nan 0.000 0.435 29 E N 1.186 121.372 120.200 -0.022 0.000 2.110 29 E HA 0.087 4.456 4.350 0.033 0.000 0.193 29 E C 2.340 178.916 176.600 -0.041 0.000 0.988 29 E CA 1.443 57.827 56.400 -0.027 0.000 0.804 29 E CB -1.093 28.594 29.700 -0.022 0.000 0.745 29 E HN 0.617 nan 8.360 nan 0.000 0.458 30 A N 0.345 123.136 122.820 -0.049 0.000 1.902 30 A HA 0.011 4.351 4.320 0.033 0.000 0.217 30 A C 2.717 180.238 177.584 -0.105 0.000 1.181 30 A CA 1.826 53.818 52.037 -0.076 0.000 0.623 30 A CB -0.493 18.462 19.000 -0.075 0.000 0.818 30 A HN 0.471 nan 8.150 nan 0.000 0.443 31 V N 0.012 119.878 119.914 -0.080 0.000 2.453 31 V HA -0.234 3.906 4.120 0.033 0.000 0.247 31 V C 2.408 178.459 176.094 -0.071 0.000 1.048 31 V CA 2.199 64.448 62.300 -0.084 0.000 1.049 31 V CB -0.661 31.136 31.823 -0.042 0.000 0.672 31 V HN 0.527 nan 8.190 nan 0.000 0.457 32 K N -0.146 120.224 120.400 -0.049 0.000 2.032 32 K HA -0.155 4.185 4.320 0.033 0.000 0.209 32 K C 2.108 178.682 176.600 -0.043 0.000 1.048 32 K CA 1.557 57.822 56.287 -0.037 0.000 0.927 32 K CB -0.472 32.012 32.500 -0.026 0.000 0.712 32 K HN 0.310 nan 8.250 nan 0.000 0.441 33 V N 1.398 121.281 119.914 -0.053 0.000 2.295 33 V HA -0.286 3.853 4.120 0.033 0.000 0.246 33 V C 2.370 178.425 176.094 -0.065 0.000 1.049 33 V CA 2.073 64.344 62.300 -0.048 0.000 1.024 33 V CB -0.734 31.063 31.823 -0.044 0.000 0.648 33 V HN 0.394 nan 8.190 nan 0.000 0.447 34 A N -0.064 122.671 122.820 -0.142 0.000 1.883 34 A HA -0.223 4.117 4.320 0.033 0.000 0.217 34 A C 2.175 179.736 177.584 -0.037 0.000 1.186 34 A CA 2.220 54.117 52.037 -0.234 0.000 0.624 34 A CB -0.605 18.033 19.000 -0.604 0.000 0.822 34 A HN 0.520 nan 8.150 nan 0.000 0.444 35 I N -0.236 120.308 120.570 -0.042 0.000 2.226 35 I HA -0.222 3.967 4.170 0.033 0.000 0.245 35 I C 1.748 177.847 176.117 -0.030 0.000 1.100 35 I CA 1.392 62.686 61.300 -0.010 0.000 1.374 35 I CB -0.465 37.533 38.000 -0.004 0.000 1.057 35 I HN 0.237 nan 8.210 nan 0.000 0.413 36 D N 0.428 120.810 120.400 -0.030 0.000 2.178 36 D HA -0.130 4.530 4.640 0.033 0.000 0.201 36 D C 2.041 178.316 176.300 -0.043 0.000 0.980 36 D CA 1.502 55.485 54.000 -0.028 0.000 0.842 36 D CB -0.090 40.699 40.800 -0.018 0.000 0.948 36 D HN 0.371 nan 8.370 nan 0.000 0.472 37 V N -3.876 116.003 119.914 -0.058 0.000 3.647 37 V HA 0.572 4.711 4.120 0.033 0.000 0.279 37 V C 1.314 177.212 176.094 -0.327 0.000 1.314 37 V CA 0.765 63.011 62.300 -0.090 0.000 1.125 37 V CB 0.407 32.226 31.823 -0.006 0.000 0.907 37 V HN 0.214 nan 8.190 nan 0.000 0.434 38 G N -1.195 107.366 108.800 -0.399 0.000 2.318 38 G HA2 -0.184 3.796 3.960 0.033 0.000 0.172 38 G HA3 -0.184 3.796 3.960 0.033 0.000 0.172 38 G C -0.252 174.245 174.900 -0.672 0.000 1.002 38 G CA -0.154 44.584 45.100 -0.603 0.000 0.697 38 G HN 0.472 nan 8.290 nan 0.000 0.483 39 Y N 1.128 121.013 120.300 -0.691 0.000 2.497 39 Y HA 0.538 5.108 4.550 0.032 0.000 0.334 39 Y C 1.693 177.582 175.900 -0.019 0.000 1.199 39 Y CA 0.140 58.110 58.100 -0.217 0.000 1.425 39 Y CB 0.646 39.054 38.460 -0.086 0.000 1.291 39 Y HN -0.008 nan 8.280 nan 0.000 0.562 40 R N 1.166 121.832 120.500 0.277 0.000 2.549 40 R HA 0.084 4.444 4.340 0.033 0.000 0.361 40 R C -0.785 175.719 176.300 0.340 0.000 0.969 40 R CA -0.103 56.140 56.100 0.238 0.000 1.158 40 R CB 0.063 30.475 30.300 0.187 0.000 1.456 40 R HN 0.804 nan 8.270 nan 0.000 0.540 41 H N 0.398 119.628 119.070 0.266 0.000 2.689 41 H HA 0.416 4.992 4.556 0.032 0.000 0.346 41 H C -1.045 174.436 175.328 0.255 0.000 1.037 41 H CA -0.667 55.550 56.048 0.282 0.000 1.234 41 H CB 1.359 31.264 29.762 0.239 0.000 1.572 41 H HN -0.185 nan 8.280 nan 0.000 0.524 42 I N 4.206 125.028 120.570 0.421 0.000 2.436 42 I HA 0.127 4.316 4.170 0.033 0.000 0.289 42 I C -0.363 175.927 176.117 0.288 0.000 1.010 42 I CA -0.566 60.869 61.300 0.226 0.000 1.098 42 I CB 1.430 39.514 38.000 0.141 0.000 1.266 42 I HN 0.724 nan 8.210 nan 0.000 0.434 43 D N 5.157 125.671 120.400 0.189 0.000 2.280 43 D HA 0.536 5.195 4.640 0.033 0.000 0.236 43 D C -0.862 175.575 176.300 0.228 0.000 1.082 43 D CA 0.110 54.246 54.000 0.228 0.000 0.834 43 D CB 0.988 41.907 40.800 0.199 0.000 1.100 43 D HN 0.527 nan 8.370 nan 0.000 0.486 44 C N 2.785 122.196 119.300 0.186 0.000 2.913 44 C HA 1.043 5.522 4.460 0.033 0.000 0.322 44 C C -0.418 174.533 174.990 -0.065 0.000 1.292 44 C CA -0.627 58.485 59.018 0.157 0.000 1.649 44 C CB 0.990 28.793 27.740 0.106 0.000 2.139 44 C HN 0.796 nan 8.230 nan 0.000 0.475 45 A N -0.787 121.872 122.820 -0.268 0.000 2.577 45 A HA 0.583 4.922 4.320 0.033 0.000 0.297 45 A C -0.045 177.377 177.584 -0.269 0.000 1.060 45 A CA -0.265 51.480 52.037 -0.487 0.000 0.697 45 A CB 0.206 18.517 19.000 -1.148 0.000 1.281 45 A HN 1.083 nan 8.150 nan 0.000 0.402 46 H N 1.546 120.517 119.070 -0.165 0.000 2.353 46 H HA -0.134 4.442 4.556 0.033 0.000 0.298 46 H C 1.611 176.800 175.328 -0.231 0.000 1.103 46 H CA 3.170 59.151 56.048 -0.112 0.000 1.293 46 H CB 0.304 30.031 29.762 -0.058 0.000 1.372 46 H HN 0.478 nan 8.280 nan 0.000 0.501 47 V N 0.163 119.752 119.914 -0.541 0.000 2.913 47 V HA -0.209 3.930 4.120 0.033 0.000 0.260 47 V C 1.248 177.183 176.094 -0.265 0.000 1.098 47 V CA 1.351 63.089 62.300 -0.938 0.000 1.121 47 V CB -0.777 30.144 31.823 -1.504 0.000 0.714 47 V HN 0.521 nan 8.190 nan 0.000 0.487 48 Y N 0.261 120.494 120.300 -0.112 0.000 2.571 48 Y HA 0.088 4.658 4.550 0.034 0.000 0.294 48 Y C 1.827 177.765 175.900 0.062 0.000 1.141 48 Y CA -0.066 58.077 58.100 0.072 0.000 1.308 48 Y CB -0.863 37.692 38.460 0.158 0.000 1.002 48 Y HN 0.471 nan 8.280 nan 0.000 0.551 49 Q N -0.020 119.845 119.800 0.109 0.000 2.489 49 Q HA -0.250 4.110 4.340 0.033 0.000 0.259 49 Q C -0.114 175.945 176.000 0.099 0.000 0.934 49 Q CA 0.817 56.669 55.803 0.082 0.000 1.131 49 Q CB -1.976 26.841 28.738 0.132 0.000 1.472 49 Q HN 0.677 nan 8.270 nan 0.000 0.560 50 N N -1.782 116.991 118.700 0.122 0.000 2.232 50 N HA 0.092 4.852 4.740 0.033 0.000 0.240 50 N C 0.498 176.066 175.510 0.097 0.000 1.307 50 N CA -0.079 53.034 53.050 0.105 0.000 0.859 50 N CB 0.306 38.860 38.487 0.112 0.000 1.260 50 N HN 0.194 nan 8.380 nan 0.000 0.501 51 E N 0.678 120.936 120.200 0.096 0.000 2.153 51 E HA -0.152 4.218 4.350 0.033 0.000 0.194 51 E C 1.212 177.849 176.600 0.061 0.000 0.988 51 E CA 0.597 57.047 56.400 0.084 0.000 0.811 51 E CB -0.051 29.703 29.700 0.091 0.000 0.746 51 E HN 0.526 nan 8.360 nan 0.000 0.466 52 N N 0.856 119.592 118.700 0.060 0.000 2.069 52 N HA -0.222 4.538 4.740 0.033 0.000 0.191 52 N C 1.487 177.016 175.510 0.032 0.000 1.031 52 N CA 1.226 54.301 53.050 0.043 0.000 0.852 52 N CB 0.155 38.669 38.487 0.045 0.000 1.018 52 N HN 0.082 nan 8.380 nan 0.000 0.423 53 E N 0.088 120.310 120.200 0.036 0.000 2.107 53 E HA -0.064 4.305 4.350 0.033 0.000 0.191 53 E C 2.088 178.701 176.600 0.022 0.000 0.982 53 E CA 0.443 56.859 56.400 0.026 0.000 0.809 53 E CB -0.064 29.652 29.700 0.027 0.000 0.756 53 E HN 0.139 nan 8.360 nan 0.000 0.459 54 V N 0.666 120.600 119.914 0.034 0.000 2.287 54 V HA -0.241 3.899 4.120 0.033 0.000 0.248 54 V C 2.264 178.367 176.094 0.015 0.000 1.053 54 V CA 2.091 64.408 62.300 0.029 0.000 1.027 54 V CB -1.111 30.742 31.823 0.051 0.000 0.646 54 V HN 0.458 nan 8.190 nan 0.000 0.447 55 G N -0.392 108.417 108.800 0.014 0.000 2.422 55 G HA2 -0.203 3.777 3.960 0.033 0.000 0.218 55 G HA3 -0.203 3.777 3.960 0.033 0.000 0.218 55 G C 1.670 176.567 174.900 -0.005 0.000 1.146 55 G CA 1.156 46.255 45.100 -0.001 0.000 0.769 55 G HN 0.385 nan 8.290 nan 0.000 0.547 56 V N 1.528 121.443 119.914 0.001 0.000 2.332 56 V HA -0.182 3.957 4.120 0.033 0.000 0.248 56 V C 3.314 179.404 176.094 -0.006 0.000 1.055 56 V CA 2.128 64.427 62.300 -0.002 0.000 1.038 56 V CB -0.873 30.951 31.823 0.002 0.000 0.651 56 V HN 0.492 nan 8.190 nan 0.000 0.450 57 A N -0.084 122.733 122.820 -0.005 0.000 1.873 57 A HA -0.162 4.178 4.320 0.033 0.000 0.215 57 A C 2.175 179.753 177.584 -0.011 0.000 1.186 57 A CA 1.923 53.955 52.037 -0.010 0.000 0.616 57 A CB -0.546 18.446 19.000 -0.013 0.000 0.823 57 A HN 0.492 nan 8.150 nan 0.000 0.442 58 I N -0.660 119.904 120.570 -0.011 0.000 2.163 58 I HA -0.318 3.872 4.170 0.033 0.000 0.243 58 I C 2.796 178.901 176.117 -0.020 0.000 1.085 58 I CA 1.970 63.261 61.300 -0.015 0.000 1.347 58 I CB -0.338 37.649 38.000 -0.022 0.000 1.044 58 I HN 0.429 nan 8.210 nan 0.000 0.408 59 Q N 1.163 120.951 119.800 -0.021 0.000 2.084 59 Q HA -0.263 4.096 4.340 0.033 0.000 0.202 59 Q C 1.943 177.935 176.000 -0.015 0.000 0.978 59 Q CA 1.814 57.604 55.803 -0.021 0.000 0.844 59 Q CB -0.164 28.562 28.738 -0.020 0.000 0.898 59 Q HN 0.352 nan 8.270 nan 0.000 0.426 60 E N -0.097 120.096 120.200 -0.012 0.000 2.077 60 E HA -0.144 4.226 4.350 0.033 0.000 0.193 60 E C 1.470 178.065 176.600 -0.009 0.000 0.989 60 E CA 1.285 57.679 56.400 -0.009 0.000 0.800 60 E CB 0.018 29.713 29.700 -0.008 0.000 0.746 60 E HN 0.181 nan 8.360 nan 0.000 0.452 61 K N -0.009 120.385 120.400 -0.009 0.000 2.155 61 K HA -0.021 4.318 4.320 0.033 0.000 0.203 61 K C 2.231 178.828 176.600 -0.006 0.000 1.052 61 K CA 0.643 56.926 56.287 -0.007 0.000 0.948 61 K CB -0.300 32.196 32.500 -0.007 0.000 0.728 61 K HN 0.272 nan 8.250 nan 0.000 0.448 62 L N 0.365 121.582 121.223 -0.009 0.000 2.056 62 L HA -0.096 4.264 4.340 0.033 0.000 0.207 62 L C 2.807 179.673 176.870 -0.007 0.000 1.078 62 L CA 1.127 55.962 54.840 -0.009 0.000 0.749 62 L CB -0.386 41.663 42.059 -0.017 0.000 0.901 62 L HN 0.156 nan 8.230 nan 0.000 0.433 63 R N 0.598 121.093 120.500 -0.008 0.000 2.081 63 R HA -0.173 4.186 4.340 0.033 0.000 0.235 63 R C 1.943 178.241 176.300 -0.004 0.000 1.131 63 R CA 1.500 57.596 56.100 -0.006 0.000 0.960 63 R CB -0.044 30.252 30.300 -0.007 0.000 0.856 63 R HN 0.414 nan 8.270 nan 0.000 0.436 64 E N 0.299 120.496 120.200 -0.004 0.000 2.418 64 E HA -0.117 4.253 4.350 0.033 0.000 0.197 64 E C -0.136 176.463 176.600 -0.002 0.000 1.026 64 E CA 0.270 56.668 56.400 -0.003 0.000 0.862 64 E CB 0.229 29.927 29.700 -0.004 0.000 0.799 64 E HN 0.319 nan 8.360 nan 0.000 0.518 65 Q N -1.057 118.743 119.800 -0.001 0.000 2.487 65 Q HA -0.202 4.158 4.340 0.033 0.000 0.279 65 Q C 0.897 176.898 176.000 0.002 0.000 1.228 65 Q CA 0.184 55.988 55.803 0.001 0.000 0.873 65 Q CB -1.964 26.775 28.738 0.002 0.000 1.260 65 Q HN 0.191 nan 8.270 nan 0.000 0.471 66 V N -1.160 118.754 119.914 0.001 0.000 2.453 66 V HA -0.036 4.104 4.120 0.033 0.000 0.247 66 V C 0.937 177.034 176.094 0.004 0.000 1.048 66 V CA 1.783 64.084 62.300 0.001 0.000 1.049 66 V CB 0.630 32.451 31.823 -0.002 0.000 0.672 66 V HN 0.379 nan 8.190 nan 0.000 0.457 67 V N -1.229 118.689 119.914 0.006 0.000 3.147 67 V HA 0.755 4.894 4.120 0.033 0.000 0.306 67 V C -0.343 175.759 176.094 0.014 0.000 1.209 67 V CA -0.209 62.098 62.300 0.013 0.000 1.023 67 V CB 2.070 33.905 31.823 0.019 0.000 1.059 67 V HN 0.211 nan 8.190 nan 0.000 0.435 68 K N 2.419 122.831 120.400 0.020 0.000 2.118 68 K HA 0.587 4.926 4.320 0.033 0.000 0.267 68 K C 0.639 177.255 176.600 0.028 0.000 0.991 68 K CA 0.112 56.413 56.287 0.023 0.000 0.916 68 K CB 0.887 33.403 32.500 0.027 0.000 1.041 68 K HN 0.888 nan 8.250 nan 0.000 0.455 69 R N 0.850 121.365 120.500 0.025 0.000 2.105 69 R HA -0.137 4.222 4.340 0.033 0.000 0.239 69 R C 2.394 178.734 176.300 0.067 0.000 1.135 69 R CA 2.935 59.047 56.100 0.019 0.000 0.967 69 R CB -0.718 29.591 30.300 0.015 0.000 0.861 69 R HN 0.937 nan 8.270 nan 0.000 0.442 70 E N 0.866 121.120 120.200 0.090 0.000 2.265 70 E HA -0.174 4.196 4.350 0.033 0.000 0.196 70 E C 1.642 178.301 176.600 0.097 0.000 0.996 70 E CA 1.625 58.089 56.400 0.106 0.000 0.832 70 E CB -0.558 29.184 29.700 0.071 0.000 0.756 70 E HN 0.791 nan 8.360 nan 0.000 0.491 71 E N -0.924 119.323 120.200 0.079 0.000 2.442 71 E HA 0.219 4.589 4.350 0.033 0.000 0.195 71 E C 0.332 176.999 176.600 0.112 0.000 1.030 71 E CA -0.289 56.162 56.400 0.085 0.000 0.869 71 E CB 0.184 29.920 29.700 0.060 0.000 0.857 71 E HN 0.446 nan 8.360 nan 0.000 0.505 72 L N 0.652 121.937 121.223 0.103 0.000 2.343 72 L HA 0.356 4.715 4.340 0.033 0.000 0.275 72 L C -0.594 176.368 176.870 0.153 0.000 1.056 72 L CA -0.742 54.170 54.840 0.121 0.000 0.804 72 L CB 0.908 42.997 42.059 0.051 0.000 1.203 72 L HN -0.035 nan 8.230 nan 0.000 0.440 73 F N 4.065 124.048 119.950 0.056 0.000 2.532 73 F HA 0.466 5.013 4.527 0.032 0.000 0.365 73 F C -0.569 175.254 175.800 0.039 0.000 1.112 73 F CA -0.644 57.366 58.000 0.016 0.000 1.082 73 F CB 0.646 39.614 39.000 -0.052 0.000 1.319 73 F HN 0.088 nan 8.300 nan 0.000 0.457 74 I N 6.588 127.086 120.570 -0.120 0.000 2.354 74 I HA 0.396 4.586 4.170 0.033 0.000 0.292 74 I C -0.448 175.642 176.117 -0.046 0.000 0.989 74 I CA -0.936 60.358 61.300 -0.010 0.000 1.188 74 I CB 1.229 39.182 38.000 -0.078 0.000 1.342 74 I HN 0.099 nan 8.210 nan 0.000 0.457 75 V N 5.243 125.231 119.914 0.124 0.000 2.459 75 V HA 0.653 4.793 4.120 0.033 0.000 0.295 75 V C 0.177 176.342 176.094 0.119 0.000 1.029 75 V CA -0.317 62.067 62.300 0.139 0.000 0.874 75 V CB 1.817 33.799 31.823 0.265 0.000 0.985 75 V HN 0.908 nan 8.190 nan 0.000 0.438 76 S N 3.692 119.472 115.700 0.133 0.000 2.806 76 S HA 0.782 5.271 4.470 0.033 0.000 0.306 76 S C -1.485 173.154 174.600 0.064 0.000 1.167 76 S CA -0.826 57.447 58.200 0.121 0.000 0.847 76 S CB 2.075 65.376 63.200 0.168 0.000 1.216 76 S HN 0.726 nan 8.310 nan 0.000 0.532 77 K N 1.043 121.401 120.400 -0.070 0.000 2.498 77 K HA 0.452 4.791 4.320 0.033 0.000 0.254 77 K C -1.702 174.752 176.600 -0.244 0.000 0.933 77 K CA -0.794 55.287 56.287 -0.343 0.000 0.806 77 K CB 1.939 34.166 32.500 -0.455 0.000 1.301 77 K HN 0.426 nan 8.250 nan 0.000 0.432 78 L N 3.441 124.364 121.223 -0.501 0.000 2.369 78 L HA 0.205 4.564 4.340 0.033 0.000 0.279 78 L C -0.275 176.701 176.870 0.176 0.000 1.108 78 L CA 0.005 54.751 54.840 -0.156 0.000 0.852 78 L CB 0.168 42.042 42.059 -0.310 0.000 1.169 78 L HN 0.640 nan 8.230 nan 0.000 0.452 79 W N 5.871 127.260 121.300 0.148 0.000 2.126 79 W HA 0.077 4.763 4.660 0.044 0.000 0.346 79 W C 0.816 177.403 176.519 0.113 0.000 1.279 79 W CA -0.865 56.556 57.345 0.126 0.000 1.259 79 W CB 1.295 30.803 29.460 0.080 0.000 1.133 79 W HN 0.666 nan 8.180 nan 0.000 0.592 80 C N 1.520 119.806 119.300 -1.689 0.000 2.419 80 C HA -0.198 4.282 4.460 0.033 0.000 0.281 80 C C 2.462 176.832 174.990 -1.034 0.000 1.336 80 C CA 1.835 59.834 59.018 -1.698 0.000 1.770 80 C CB -1.769 24.244 27.740 -2.878 0.000 1.929 80 C HN 0.737 nan 8.230 nan 0.000 0.509 81 T N -3.399 110.798 114.554 -0.595 0.000 3.194 81 T HA 0.036 4.406 4.350 0.033 0.000 0.251 81 T C 0.495 174.942 174.700 -0.422 0.000 1.132 81 T CA 0.619 62.523 62.100 -0.328 0.000 1.028 81 T CB -0.540 68.243 68.868 -0.142 0.000 0.976 81 T HN 0.627 nan 8.240 nan 0.000 0.535 82 Y N 0.168 120.498 120.300 0.051 0.000 2.706 82 Y HA 0.338 4.907 4.550 0.032 0.000 0.255 82 Y C 0.697 176.690 175.900 0.155 0.000 1.163 82 Y CA -1.256 56.913 58.100 0.115 0.000 1.174 82 Y CB -0.217 38.318 38.460 0.125 0.000 1.200 82 Y HN 0.466 nan 8.280 nan 0.000 0.544 83 H N 1.651 120.732 119.070 0.019 0.000 2.768 83 H HA 0.204 4.771 4.556 0.019 0.000 0.219 83 H C -0.425 174.921 175.328 0.030 0.000 1.898 83 H CA -0.227 55.829 56.048 0.012 0.000 1.313 83 H CB 0.077 29.816 29.762 -0.039 0.000 1.701 83 H HN 0.258 nan 8.280 nan 0.000 0.534 84 E N 0.819 121.115 120.200 0.160 0.000 2.272 84 E HA 0.143 4.513 4.350 0.033 0.000 0.269 84 E C 0.939 177.592 176.600 0.089 0.000 0.877 84 E CA -0.524 55.941 56.400 0.108 0.000 0.755 84 E CB 1.547 31.301 29.700 0.090 0.000 1.192 84 E HN 0.462 nan 8.360 nan 0.000 0.422 85 K N 2.016 122.455 120.400 0.065 0.000 2.077 85 K HA -0.183 4.157 4.320 0.033 0.000 0.213 85 K C 1.725 178.353 176.600 0.047 0.000 1.051 85 K CA 2.329 58.644 56.287 0.046 0.000 0.929 85 K CB -1.198 31.324 32.500 0.037 0.000 0.715 85 K HN 0.593 nan 8.250 nan 0.000 0.451 86 G N -0.577 108.255 108.800 0.054 0.000 2.920 86 G HA2 0.266 4.245 3.960 0.033 0.000 0.208 86 G HA3 0.266 4.245 3.960 0.033 0.000 0.208 86 G C 1.348 176.291 174.900 0.070 0.000 1.159 86 G CA 0.562 45.693 45.100 0.051 0.000 0.784 86 G HN 0.421 nan 8.290 nan 0.000 0.535 87 L N -0.376 120.908 121.223 0.102 0.000 2.672 87 L HA 0.169 4.528 4.340 0.033 0.000 0.236 87 L C 2.419 179.373 176.870 0.140 0.000 1.092 87 L CA -0.080 54.853 54.840 0.155 0.000 0.887 87 L CB 0.337 42.545 42.059 0.248 0.000 1.168 87 L HN -0.006 nan 8.230 nan 0.000 0.502 88 V N 0.723 120.698 119.914 0.102 0.000 2.307 88 V HA -0.287 3.852 4.120 0.033 0.000 0.245 88 V C 2.571 178.683 176.094 0.031 0.000 1.045 88 V CA 1.944 64.295 62.300 0.084 0.000 1.024 88 V CB -0.360 31.496 31.823 0.056 0.000 0.651 88 V HN 0.412 nan 8.190 nan 0.000 0.449 89 K N 0.154 120.555 120.400 0.001 0.000 2.057 89 K HA -0.143 4.197 4.320 0.033 0.000 0.207 89 K C 2.148 178.708 176.600 -0.067 0.000 1.049 89 K CA 1.622 57.883 56.287 -0.043 0.000 0.931 89 K CB -0.584 31.895 32.500 -0.036 0.000 0.714 89 K HN 0.493 nan 8.250 nan 0.000 0.440 90 G N 0.276 109.053 108.800 -0.039 0.000 2.422 90 G HA2 -0.238 3.742 3.960 0.033 0.000 0.218 90 G HA3 -0.238 3.742 3.960 0.033 0.000 0.218 90 G C 1.534 176.352 174.900 -0.137 0.000 1.146 90 G CA 0.864 45.930 45.100 -0.057 0.000 0.769 90 G HN 0.433 nan 8.290 nan 0.000 0.547 91 A N -0.063 122.646 122.820 -0.184 0.000 1.902 91 A HA -0.112 4.228 4.320 0.033 0.000 0.217 91 A C 2.588 180.015 177.584 -0.261 0.000 1.181 91 A CA 1.797 53.594 52.037 -0.401 0.000 0.623 91 A CB -1.221 17.475 19.000 -0.506 0.000 0.818 91 A HN 0.494 nan 8.150 nan 0.000 0.443 92 C N -0.680 118.502 119.300 -0.196 0.000 2.432 92 C HA -0.129 4.350 4.460 0.033 0.000 0.277 92 C C 2.816 177.623 174.990 -0.305 0.000 1.249 92 C CA 1.664 60.441 59.018 -0.403 0.000 1.725 92 C CB -1.242 26.182 27.740 -0.527 0.000 2.028 92 C HN 0.739 nan 8.230 nan 0.000 0.477 93 Q N 0.272 119.946 119.800 -0.210 0.000 2.124 93 Q HA -0.243 4.117 4.340 0.033 0.000 0.202 93 Q C 2.159 178.081 176.000 -0.130 0.000 0.977 93 Q CA 1.868 57.579 55.803 -0.153 0.000 0.850 93 Q CB -0.188 28.486 28.738 -0.107 0.000 0.901 93 Q HN 0.568 nan 8.270 nan 0.000 0.429 94 K N 0.052 120.364 120.400 -0.146 0.000 2.026 94 K HA -0.088 4.251 4.320 0.033 0.000 0.208 94 K C 1.902 178.453 176.600 -0.081 0.000 1.048 94 K CA 2.207 58.425 56.287 -0.115 0.000 0.929 94 K CB -0.783 31.610 32.500 -0.179 0.000 0.713 94 K HN 0.158 nan 8.250 nan 0.000 0.439 95 T N 1.358 115.841 114.554 -0.117 0.000 2.708 95 T HA -0.076 4.293 4.350 0.033 0.000 0.266 95 T C 1.725 176.379 174.700 -0.077 0.000 1.037 95 T CA 1.546 63.614 62.100 -0.055 0.000 1.146 95 T CB -0.218 68.620 68.868 -0.049 0.000 0.865 95 T HN 0.132 nan 8.240 nan 0.000 0.435 96 L N 0.658 121.802 121.223 -0.132 0.000 2.042 96 L HA -0.129 4.231 4.340 0.033 0.000 0.210 96 L C 2.859 179.680 176.870 -0.081 0.000 1.076 96 L CA 1.146 55.912 54.840 -0.124 0.000 0.749 96 L CB -0.552 41.421 42.059 -0.143 0.000 0.893 96 L HN 0.237 nan 8.230 nan 0.000 0.432 97 S N -0.541 115.120 115.700 -0.064 0.000 2.368 97 S HA -0.170 4.319 4.470 0.033 0.000 0.224 97 S C 1.516 176.104 174.600 -0.020 0.000 1.029 97 S CA 1.273 59.449 58.200 -0.039 0.000 0.988 97 S CB -0.264 62.918 63.200 -0.030 0.000 0.838 97 S HN 0.428 nan 8.310 nan 0.000 0.462 98 D N 1.505 121.903 120.400 -0.005 0.000 2.144 98 D HA 0.002 4.662 4.640 0.033 0.000 0.200 98 D C 1.601 177.904 176.300 0.004 0.000 0.978 98 D CA 0.770 54.781 54.000 0.018 0.000 0.833 98 D CB -0.257 40.576 40.800 0.055 0.000 0.961 98 D HN 0.314 nan 8.370 nan 0.000 0.470 99 L N -0.377 120.837 121.223 -0.015 0.000 2.554 99 L HA 0.022 4.381 4.340 0.033 0.000 0.226 99 L C 0.271 177.114 176.870 -0.045 0.000 1.137 99 L CA 0.041 54.865 54.840 -0.026 0.000 0.863 99 L CB -0.032 42.001 42.059 -0.042 0.000 0.985 99 L HN -0.092 nan 8.230 nan 0.000 0.451 100 K N 0.391 120.763 120.400 -0.046 0.000 3.167 100 K HA -0.136 4.204 4.320 0.033 0.000 0.272 100 K C -0.847 175.707 176.600 -0.078 0.000 1.137 100 K CA 0.668 56.925 56.287 -0.050 0.000 0.800 100 K CB -1.699 30.779 32.500 -0.036 0.000 1.253 100 K HN 0.215 nan 8.250 nan 0.000 0.497 101 L N -0.379 120.782 121.223 -0.104 0.000 2.319 101 L HA 0.447 4.807 4.340 0.033 0.000 0.267 101 L C 1.073 177.865 176.870 -0.130 0.000 1.011 101 L CA -0.737 54.007 54.840 -0.160 0.000 0.818 101 L CB 1.595 43.511 42.059 -0.238 0.000 1.316 101 L HN 0.151 nan 8.230 nan 0.000 0.432 102 D N -1.132 119.193 120.400 -0.124 0.000 2.398 102 D HA 0.072 4.732 4.640 0.033 0.000 0.210 102 D C -0.455 175.873 176.300 0.046 0.000 1.094 102 D CA 0.242 54.225 54.000 -0.028 0.000 0.839 102 D CB 0.190 41.007 40.800 0.028 0.000 0.963 102 D HN 0.379 nan 8.370 nan 0.000 0.506 103 Y N -1.877 118.353 120.300 -0.117 0.000 2.624 103 Y HA 0.560 5.129 4.550 0.032 0.000 0.334 103 Y C -1.768 174.032 175.900 -0.166 0.000 1.155 103 Y CA -1.630 56.380 58.100 -0.149 0.000 1.046 103 Y CB 0.807 39.181 38.460 -0.143 0.000 1.316 103 Y HN -0.238 nan 8.280 nan 0.000 0.457 104 L N 2.966 124.136 121.223 -0.090 0.000 2.325 104 L HA 0.361 4.720 4.340 0.033 0.000 0.279 104 L C 0.444 177.275 176.870 -0.065 0.000 1.054 104 L CA -0.606 54.138 54.840 -0.160 0.000 0.804 104 L CB 1.293 43.260 42.059 -0.153 0.000 1.200 104 L HN 0.829 nan 8.230 nan 0.000 0.436 105 D N 1.526 121.760 120.400 -0.277 0.000 2.178 105 D HA -0.014 4.646 4.640 0.033 0.000 0.202 105 D C -0.006 176.033 176.300 -0.434 0.000 0.974 105 D CA 1.451 55.137 54.000 -0.524 0.000 0.841 105 D CB 0.561 40.509 40.800 -1.420 0.000 0.953 105 D HN 0.089 nan 8.370 nan 0.000 0.478 106 L N -0.177 120.895 121.223 -0.252 0.000 2.526 106 L HA 0.315 4.675 4.340 0.033 0.000 0.263 106 L C -2.060 174.867 176.870 0.095 0.000 0.943 106 L CA -0.881 53.947 54.840 -0.021 0.000 0.859 106 L CB 2.123 44.262 42.059 0.133 0.000 1.313 106 L HN -0.229 nan 8.230 nan 0.000 0.406 107 Y N 5.073 125.331 120.300 -0.071 0.000 2.361 107 Y HA 0.741 5.309 4.550 0.031 0.000 0.337 107 Y C -1.467 174.399 175.900 -0.057 0.000 0.965 107 Y CA -1.020 57.035 58.100 -0.075 0.000 1.091 107 Y CB 1.545 39.943 38.460 -0.103 0.000 1.182 107 Y HN 0.566 nan 8.280 nan 0.000 0.450 108 L N 6.588 127.629 121.223 -0.304 0.000 2.334 108 L HA 0.528 4.888 4.340 0.033 0.000 0.276 108 L C -0.337 176.312 176.870 -0.368 0.000 1.014 108 L CA -1.085 53.599 54.840 -0.261 0.000 0.815 108 L CB 1.963 43.906 42.059 -0.194 0.000 1.268 108 L HN 0.530 nan 8.230 nan 0.000 0.428 109 I N 1.890 122.340 120.570 -0.201 0.000 2.578 109 I HA -0.074 4.116 4.170 0.033 0.000 0.286 109 I C 1.330 177.455 176.117 0.013 0.000 1.126 109 I CA 0.231 61.470 61.300 -0.102 0.000 1.380 109 I CB 0.354 38.371 38.000 0.029 0.000 1.408 109 I HN 0.722 nan 8.210 nan 0.000 0.532 110 H N 5.889 124.917 119.070 -0.070 0.000 2.321 110 H HA -0.062 4.512 4.556 0.032 0.000 0.300 110 H C -0.275 174.900 175.328 -0.255 0.000 1.087 110 H CA 1.207 57.202 56.048 -0.088 0.000 1.319 110 H CB 0.426 30.253 29.762 0.109 0.000 1.379 110 H HN 0.537 nan 8.280 nan 0.000 0.501 111 W N -1.285 120.064 121.300 0.082 0.000 3.033 111 W HA 0.254 4.930 4.660 0.027 0.000 0.336 111 W C -1.753 174.736 176.519 -0.051 0.000 1.173 111 W CA -2.122 55.189 57.345 -0.058 0.000 1.185 111 W CB 1.392 30.639 29.460 -0.354 0.000 1.425 111 W HN -0.124 nan 8.180 nan 0.000 0.536 112 P HA -0.066 nan 4.420 nan 0.000 0.221 112 P C 0.271 177.477 177.300 -0.155 0.000 1.150 112 P CA 1.017 63.898 63.100 -0.364 0.000 0.800 112 P CB 0.268 31.378 31.700 -0.983 0.000 0.787 113 S N 0.342 115.843 115.700 -0.331 0.000 2.505 113 S HA 0.428 4.917 4.470 0.033 0.000 0.276 113 S C 0.923 174.999 174.600 -0.873 0.000 1.274 113 S CA -0.331 57.468 58.200 -0.669 0.000 1.053 113 S CB 0.628 63.213 63.200 -1.024 0.000 0.919 113 S HN 0.146 nan 8.310 nan 0.000 0.490 114 G N 2.207 110.670 108.800 -0.562 0.000 2.377 114 G HA2 0.605 4.584 3.960 0.033 0.000 0.299 114 G HA3 0.605 4.584 3.960 0.033 0.000 0.299 114 G C -0.922 173.915 174.900 -0.105 0.000 1.150 114 G CA -0.389 44.285 45.100 -0.710 0.000 0.847 114 G HN 0.439 nan 8.290 nan 0.000 0.501 115 F N -0.089 119.659 119.950 -0.337 0.000 2.556 115 F HA 0.505 5.047 4.527 0.025 0.000 0.327 115 F C 0.690 176.416 175.800 -0.124 0.000 1.059 115 F CA -2.161 55.732 58.000 -0.178 0.000 0.953 115 F CB 1.753 40.616 39.000 -0.228 0.000 1.227 115 F HN 0.365 nan 8.300 nan 0.000 0.478 116 K N 2.854 123.336 120.400 0.136 0.000 2.491 116 K HA 0.072 4.412 4.320 0.033 0.000 0.279 116 K C -2.506 174.113 176.600 0.032 0.000 1.026 116 K CA -0.938 55.383 56.287 0.058 0.000 1.070 116 K CB 0.184 32.706 32.500 0.038 0.000 0.887 116 K HN 0.192 nan 8.250 nan 0.000 0.481 117 P HA 0.204 nan 4.420 nan 0.000 0.272 117 P C -0.353 176.938 177.300 -0.015 0.000 1.230 117 P CA -0.187 62.883 63.100 -0.050 0.000 0.788 117 P CB 1.158 32.836 31.700 -0.038 0.000 0.949 118 G N -0.656 108.129 108.800 -0.025 0.000 2.356 118 G HA2 0.039 4.019 3.960 0.033 0.000 0.288 118 G HA3 0.039 4.019 3.960 0.033 0.000 0.288 118 G C 0.338 175.255 174.900 0.027 0.000 1.302 118 G CA -0.517 44.591 45.100 0.013 0.000 0.887 118 G HN 0.118 nan 8.290 nan 0.000 0.521 119 K N -0.133 120.281 120.400 0.023 0.000 2.097 119 K HA 0.156 4.496 4.320 0.033 0.000 0.205 119 K C 1.067 177.621 176.600 -0.075 0.000 1.050 119 K CA 1.633 57.916 56.287 -0.006 0.000 0.938 119 K CB -0.377 32.112 32.500 -0.019 0.000 0.718 119 K HN 0.565 nan 8.250 nan 0.000 0.442 120 E N -0.024 120.165 120.200 -0.018 0.000 2.316 120 E HA 0.145 4.514 4.350 0.033 0.000 0.275 120 E C 0.220 176.927 176.600 0.178 0.000 1.029 120 E CA -0.404 55.997 56.400 0.002 0.000 0.871 120 E CB 0.442 30.179 29.700 0.062 0.000 1.022 120 E HN 0.101 nan 8.360 nan 0.000 0.418 121 F N 1.296 121.355 119.950 0.183 0.000 2.325 121 F HA 0.022 4.566 4.527 0.030 0.000 0.299 121 F C 0.695 176.636 175.800 0.236 0.000 1.090 121 F CA 0.519 58.654 58.000 0.224 0.000 1.392 121 F CB 0.026 38.997 39.000 -0.048 0.000 1.053 121 F HN 0.351 nan 8.300 nan 0.000 0.521 122 F N 1.582 121.787 119.950 0.426 0.000 2.550 122 F HA 0.338 4.888 4.527 0.037 0.000 0.348 122 F C -2.325 173.492 175.800 0.029 0.000 1.219 122 F CA -2.761 55.358 58.000 0.197 0.000 1.203 122 F CB 0.280 39.358 39.000 0.129 0.000 1.436 122 F HN -0.279 nan 8.300 nan 0.000 0.541 123 P HA 0.145 nan 4.420 nan 0.000 0.271 123 P C -0.627 176.658 177.300 -0.024 0.000 1.220 123 P CA 0.300 63.426 63.100 0.043 0.000 0.768 123 P CB 1.409 33.130 31.700 0.035 0.000 0.848 124 L N 2.761 123.978 121.223 -0.010 0.000 2.333 124 L HA 0.403 4.763 4.340 0.033 0.000 0.269 124 L C 0.903 177.752 176.870 -0.034 0.000 1.010 124 L CA -1.091 53.727 54.840 -0.038 0.000 0.818 124 L CB 1.537 43.579 42.059 -0.027 0.000 1.306 124 L HN 0.355 nan 8.230 nan 0.000 0.430 125 D N 0.189 120.562 120.400 -0.046 0.000 2.433 125 D HA 0.201 4.860 4.640 0.033 0.000 0.255 125 D C 0.893 177.174 176.300 -0.031 0.000 1.226 125 D CA 0.035 54.014 54.000 -0.036 0.000 1.015 125 D CB 0.545 41.319 40.800 -0.042 0.000 1.091 125 D HN 0.609 nan 8.370 nan 0.000 0.527 126 E N -0.853 119.331 120.200 -0.026 0.000 2.409 126 E HA -0.047 4.323 4.350 0.033 0.000 0.198 126 E C 1.598 178.183 176.600 -0.026 0.000 1.024 126 E CA 1.074 57.460 56.400 -0.022 0.000 0.861 126 E CB -0.615 29.074 29.700 -0.018 0.000 0.788 126 E HN 0.373 nan 8.360 nan 0.000 0.521 127 S N -1.310 114.370 115.700 -0.033 0.000 2.557 127 S HA 0.451 4.941 4.470 0.033 0.000 0.223 127 S C 1.606 176.179 174.600 -0.045 0.000 0.969 127 S CA 0.345 58.524 58.200 -0.036 0.000 0.927 127 S CB 0.664 63.843 63.200 -0.036 0.000 0.806 127 S HN 1.200 nan 8.310 nan 0.000 0.489 128 G N 2.339 111.110 108.800 -0.048 0.000 2.157 128 G HA2 -0.209 3.771 3.960 0.033 0.000 0.239 128 G HA3 -0.209 3.771 3.960 0.033 0.000 0.239 128 G C -0.267 174.586 174.900 -0.079 0.000 0.982 128 G CA -0.577 44.487 45.100 -0.059 0.000 0.650 128 G HN 0.469 nan 8.290 nan 0.000 0.527 129 N N 0.229 118.881 118.700 -0.080 0.000 2.529 129 N HA 0.379 5.138 4.740 0.033 0.000 0.278 129 N C 0.433 175.872 175.510 -0.119 0.000 1.146 129 N CA -0.148 52.841 53.050 -0.101 0.000 0.980 129 N CB 2.315 40.748 38.487 -0.090 0.000 1.124 129 N HN 0.165 nan 8.380 nan 0.000 0.458 130 V N 2.041 121.855 119.914 -0.167 0.000 2.843 130 V HA -0.006 4.134 4.120 0.033 0.000 0.305 130 V C -0.059 175.921 176.094 -0.190 0.000 1.065 130 V CA -0.184 61.958 62.300 -0.263 0.000 1.116 130 V CB 0.956 32.455 31.823 -0.540 0.000 0.968 130 V HN 0.313 nan 8.190 nan 0.000 0.487 131 V N 9.330 129.139 119.914 -0.175 0.000 2.368 131 V HA 0.297 4.436 4.120 0.033 0.000 0.266 131 V C -2.070 174.008 176.094 -0.027 0.000 1.045 131 V CA -1.386 60.864 62.300 -0.084 0.000 0.899 131 V CB 0.956 32.750 31.823 -0.048 0.000 1.006 131 V HN 0.848 nan 8.190 nan 0.000 0.470 132 P HA 0.227 nan 4.420 nan 0.000 0.274 132 P C -0.339 177.003 177.300 0.069 0.000 1.246 132 P CA -0.184 62.962 63.100 0.078 0.000 0.795 132 P CB 0.602 32.186 31.700 -0.193 0.000 1.006 133 S N -0.497 115.275 115.700 0.121 0.000 2.608 133 S HA 0.331 4.820 4.470 0.033 0.000 0.291 133 S C 0.445 175.073 174.600 0.048 0.000 1.146 133 S CA -0.513 57.725 58.200 0.063 0.000 1.043 133 S CB 0.806 64.042 63.200 0.058 0.000 1.037 133 S HN 0.463 nan 8.310 nan 0.000 0.520 134 D N 0.239 120.656 120.400 0.029 0.000 2.336 134 D HA 0.027 4.687 4.640 0.033 0.000 0.229 134 D C 0.778 177.105 176.300 0.046 0.000 1.061 134 D CA 0.001 54.014 54.000 0.021 0.000 0.875 134 D CB -0.959 39.847 40.800 0.010 0.000 0.904 134 D HN 0.629 nan 8.370 nan 0.000 0.525 135 T N -0.930 113.668 114.554 0.074 0.000 2.907 135 T HA 0.345 4.715 4.350 0.033 0.000 0.298 135 T C 0.254 175.024 174.700 0.116 0.000 1.017 135 T CA -0.991 61.166 62.100 0.095 0.000 1.118 135 T CB 1.063 70.006 68.868 0.125 0.000 0.948 135 T HN 0.268 nan 8.240 nan 0.000 0.531 136 N N 2.182 120.944 118.700 0.104 0.000 2.518 136 N HA 0.344 5.103 4.740 0.033 0.000 0.284 136 N C 1.329 176.915 175.510 0.127 0.000 1.230 136 N CA -1.221 51.892 53.050 0.105 0.000 0.941 136 N CB 0.476 39.007 38.487 0.073 0.000 1.219 136 N HN 0.753 nan 8.380 nan 0.000 0.560 137 I N -2.530 118.111 120.570 0.118 0.000 2.361 137 I HA -0.147 4.042 4.170 0.033 0.000 0.251 137 I C 1.321 177.557 176.117 0.198 0.000 1.133 137 I CA 1.164 62.559 61.300 0.159 0.000 1.413 137 I CB -0.411 37.665 38.000 0.126 0.000 1.073 137 I HN 0.363 nan 8.210 nan 0.000 0.424 138 L N 0.907 122.222 121.223 0.154 0.000 2.072 138 L HA -0.116 4.243 4.340 0.033 0.000 0.205 138 L C 2.227 179.207 176.870 0.182 0.000 1.079 138 L CA 1.234 56.178 54.840 0.174 0.000 0.752 138 L CB -0.816 41.310 42.059 0.113 0.000 0.906 138 L HN 0.237 nan 8.230 nan 0.000 0.436 139 D N -0.476 120.001 120.400 0.128 0.000 2.178 139 D HA -0.119 4.541 4.640 0.033 0.000 0.202 139 D C 2.183 178.538 176.300 0.092 0.000 0.974 139 D CA 1.344 55.403 54.000 0.099 0.000 0.841 139 D CB -0.099 40.747 40.800 0.077 0.000 0.953 139 D HN 0.225 nan 8.370 nan 0.000 0.478 140 T N 0.181 114.795 114.554 0.100 0.000 2.788 140 T HA -0.159 4.211 4.350 0.033 0.000 0.268 140 T C 1.660 176.402 174.700 0.070 0.000 1.044 140 T CA 0.608 62.728 62.100 0.033 0.000 1.139 140 T CB -0.251 68.564 68.868 -0.087 0.000 0.867 140 T HN 0.370 nan 8.240 nan 0.000 0.454 141 W N 1.948 123.242 121.300 -0.011 0.000 2.358 141 W HA -0.161 4.512 4.660 0.022 0.000 0.303 141 W C 2.561 179.089 176.519 0.014 0.000 1.208 141 W CA 1.203 58.547 57.345 -0.002 0.000 1.274 141 W CB -0.402 29.070 29.460 0.019 0.000 1.138 141 W HN 0.305 nan 8.180 nan 0.000 0.515 142 A N 0.926 123.772 122.820 0.044 0.000 1.908 142 A HA -0.157 4.182 4.320 0.033 0.000 0.218 142 A C 2.125 179.646 177.584 -0.106 0.000 1.181 142 A CA 2.770 54.784 52.037 -0.038 0.000 0.627 142 A CB -1.321 17.699 19.000 0.033 0.000 0.818 142 A HN 0.328 nan 8.150 nan 0.000 0.445 143 A N -0.767 122.005 122.820 -0.079 0.000 1.902 143 A HA -0.136 4.203 4.320 0.033 0.000 0.217 143 A C 2.189 179.689 177.584 -0.141 0.000 1.181 143 A CA 1.951 53.941 52.037 -0.078 0.000 0.623 143 A CB -0.498 18.481 19.000 -0.035 0.000 0.818 143 A HN 0.457 nan 8.150 nan 0.000 0.443 144 M N -0.319 119.128 119.600 -0.255 0.000 2.108 144 M HA -0.178 4.322 4.480 0.033 0.000 0.261 144 M C 1.888 177.959 176.300 -0.382 0.000 1.066 144 M CA 1.663 56.743 55.300 -0.365 0.000 1.107 144 M CB -1.553 30.656 32.600 -0.652 0.000 1.356 144 M HN 0.541 nan 8.290 nan 0.000 0.406 145 E N 0.128 120.068 120.200 -0.434 0.000 2.110 145 E HA -0.187 4.183 4.350 0.033 0.000 0.193 145 E C 1.933 178.513 176.600 -0.034 0.000 0.988 145 E CA 0.955 57.260 56.400 -0.158 0.000 0.804 145 E CB -0.128 29.513 29.700 -0.098 0.000 0.745 145 E HN 0.580 nan 8.360 nan 0.000 0.458 146 E N 0.633 120.789 120.200 -0.074 0.000 2.153 146 E HA -0.173 4.196 4.350 0.033 0.000 0.194 146 E C 2.218 178.783 176.600 -0.059 0.000 0.988 146 E CA 0.672 57.048 56.400 -0.040 0.000 0.811 146 E CB -0.092 29.583 29.700 -0.043 0.000 0.746 146 E HN 0.321 nan 8.360 nan 0.000 0.466 147 L N 0.539 121.706 121.223 -0.093 0.000 2.083 147 L HA -0.178 4.182 4.340 0.033 0.000 0.209 147 L C 2.514 179.306 176.870 -0.129 0.000 1.083 147 L CA 0.715 55.489 54.840 -0.111 0.000 0.752 147 L CB -0.552 41.434 42.059 -0.122 0.000 0.899 147 L HN 0.020 nan 8.230 nan 0.000 0.433 148 V N -0.268 119.551 119.914 -0.158 0.000 2.295 148 V HA -0.281 3.858 4.120 0.033 0.000 0.246 148 V C 1.959 177.967 176.094 -0.144 0.000 1.049 148 V CA 1.916 64.080 62.300 -0.226 0.000 1.024 148 V CB -0.520 31.023 31.823 -0.467 0.000 0.648 148 V HN 0.435 nan 8.190 nan 0.000 0.447 149 D N -0.230 120.144 120.400 -0.043 0.000 2.310 149 D HA -0.104 4.555 4.640 0.033 0.000 0.212 149 D C 1.920 178.200 176.300 -0.032 0.000 0.965 149 D CA 0.793 54.793 54.000 0.001 0.000 0.879 149 D CB -0.035 40.802 40.800 0.061 0.000 0.921 149 D HN 0.597 nan 8.370 nan 0.000 0.510 150 E N -0.648 119.519 120.200 -0.054 0.000 2.474 150 E HA 0.225 4.595 4.350 0.033 0.000 0.195 150 E C 1.189 177.746 176.600 -0.071 0.000 1.039 150 E CA 0.216 56.582 56.400 -0.057 0.000 0.881 150 E CB 0.657 30.323 29.700 -0.057 0.000 0.970 150 E HN 0.188 nan 8.360 nan 0.000 0.486 151 G N 1.153 109.898 108.800 -0.092 0.000 2.159 151 G HA2 -0.284 3.696 3.960 0.033 0.000 0.256 151 G HA3 -0.284 3.696 3.960 0.033 0.000 0.256 151 G C 0.782 175.627 174.900 -0.092 0.000 0.977 151 G CA 0.237 45.273 45.100 -0.106 0.000 0.652 151 G HN 0.191 nan 8.290 nan 0.000 0.531 152 L N -0.055 121.109 121.223 -0.099 0.000 2.240 152 L HA 0.392 4.752 4.340 0.033 0.000 0.211 152 L C 1.558 178.368 176.870 -0.099 0.000 1.106 152 L CA 1.928 56.707 54.840 -0.102 0.000 0.793 152 L CB 0.237 42.203 42.059 -0.154 0.000 0.927 152 L HN 0.843 nan 8.230 nan 0.000 0.446 153 V N -5.636 114.206 119.914 -0.120 0.000 2.841 153 V HA 0.484 4.624 4.120 0.033 0.000 0.310 153 V C 0.518 176.531 176.094 -0.135 0.000 1.090 153 V CA -0.868 61.367 62.300 -0.109 0.000 0.930 153 V CB 2.137 33.885 31.823 -0.126 0.000 1.014 153 V HN -0.133 nan 8.190 nan 0.000 0.425 154 K N 2.136 122.464 120.400 -0.119 0.000 2.262 154 K HA 0.558 4.897 4.320 0.033 0.000 0.200 154 K C 0.598 177.103 176.600 -0.157 0.000 1.049 154 K CA 1.382 57.568 56.287 -0.169 0.000 0.979 154 K CB 0.652 33.053 32.500 -0.166 0.000 0.773 154 K HN 1.138 nan 8.250 nan 0.000 0.474 155 A N 1.190 123.942 122.820 -0.113 0.000 2.539 155 A HA 0.698 5.038 4.320 0.033 0.000 0.296 155 A C -0.789 176.772 177.584 -0.038 0.000 1.073 155 A CA -0.889 51.107 52.037 -0.068 0.000 0.700 155 A CB 1.228 20.243 19.000 0.025 0.000 1.296 155 A HN 0.170 nan 8.150 nan 0.000 0.405 156 I N -0.962 119.598 120.570 -0.017 0.000 2.740 156 I HA 0.995 5.185 4.170 0.033 0.000 0.303 156 I C 0.174 176.412 176.117 0.201 0.000 1.044 156 I CA -0.788 60.518 61.300 0.010 0.000 1.064 156 I CB 2.260 40.112 38.000 -0.247 0.000 1.249 156 I HN 0.908 nan 8.210 nan 0.000 0.433 157 G N 3.956 112.879 108.800 0.205 0.000 2.706 157 G HA2 0.711 4.690 3.960 0.033 0.000 0.307 157 G HA3 0.711 4.690 3.960 0.033 0.000 0.307 157 G C -1.292 173.622 174.900 0.024 0.000 1.307 157 G CA -0.806 44.394 45.100 0.166 0.000 0.790 157 G HN 0.984 nan 8.290 nan 0.000 0.503 158 I N -2.825 117.609 120.570 -0.228 0.000 3.074 158 I HA 0.900 5.090 4.170 0.033 0.000 0.310 158 I C -0.929 174.995 176.117 -0.322 0.000 1.153 158 I CA -1.079 59.893 61.300 -0.547 0.000 0.993 158 I CB 2.263 39.450 38.000 -1.355 0.000 1.237 158 I HN 0.648 nan 8.210 nan 0.000 0.443 159 S N 2.148 117.718 115.700 -0.216 0.000 2.546 159 S HA 0.417 4.907 4.470 0.033 0.000 0.272 159 S C -0.314 174.295 174.600 0.015 0.000 1.140 159 S CA -0.490 57.664 58.200 -0.077 0.000 0.920 159 S CB 0.897 64.013 63.200 -0.140 0.000 1.083 159 S HN 0.939 nan 8.310 nan 0.000 0.476 160 N N 1.198 119.890 118.700 -0.013 0.000 2.741 160 N HA -0.152 4.608 4.740 0.033 0.000 0.250 160 N C -1.100 174.484 175.510 0.124 0.000 1.115 160 N CA 0.882 53.911 53.050 -0.035 0.000 0.724 160 N CB -1.396 36.716 38.487 -0.626 0.000 1.090 160 N HN 0.448 nan 8.380 nan 0.000 0.558 161 F N 1.956 121.855 119.950 -0.084 0.000 2.410 161 F HA 0.233 4.778 4.527 0.030 0.000 0.348 161 F C 1.488 177.281 175.800 -0.011 0.000 1.106 161 F CA -1.235 56.728 58.000 -0.061 0.000 1.163 161 F CB 0.548 39.506 39.000 -0.070 0.000 1.129 161 F HN 0.090 nan 8.300 nan 0.000 0.516 162 N N 0.982 119.739 118.700 0.095 0.000 2.327 162 N HA 0.025 4.784 4.740 0.033 0.000 0.257 162 N C 1.116 176.695 175.510 0.115 0.000 1.281 162 N CA -0.081 53.034 53.050 0.108 0.000 0.942 162 N CB -0.084 38.444 38.487 0.069 0.000 1.199 162 N HN 0.696 nan 8.380 nan 0.000 0.532 163 H N -0.749 118.303 119.070 -0.030 0.000 2.319 163 H HA -0.028 4.547 4.556 0.031 0.000 0.297 163 H C 1.508 176.720 175.328 -0.193 0.000 1.097 163 H CA 2.031 57.972 56.048 -0.177 0.000 1.285 163 H CB 0.036 29.634 29.762 -0.273 0.000 1.368 163 H HN 0.443 nan 8.280 nan 0.000 0.495 164 L N 0.016 121.296 121.223 0.093 0.000 2.141 164 L HA -0.164 4.195 4.340 0.033 0.000 0.209 164 L C 2.469 179.360 176.870 0.034 0.000 1.094 164 L CA 1.133 55.995 54.840 0.037 0.000 0.763 164 L CB -0.429 41.626 42.059 -0.007 0.000 0.908 164 L HN 0.491 nan 8.230 nan 0.000 0.437 165 Q N -0.559 119.261 119.800 0.033 0.000 2.083 165 Q HA -0.131 4.228 4.340 0.033 0.000 0.198 165 Q C 2.381 178.489 176.000 0.181 0.000 0.969 165 Q CA 1.127 56.957 55.803 0.045 0.000 0.838 165 Q CB -0.071 28.590 28.738 -0.127 0.000 0.900 165 Q HN 0.315 nan 8.270 nan 0.000 0.436 166 V N 1.349 121.377 119.914 0.190 0.000 2.287 166 V HA -0.300 3.840 4.120 0.033 0.000 0.248 166 V C 2.186 178.339 176.094 0.099 0.000 1.053 166 V CA 2.188 64.569 62.300 0.135 0.000 1.027 166 V CB -0.587 31.338 31.823 0.171 0.000 0.646 166 V HN 0.428 nan 8.190 nan 0.000 0.447 167 E N -0.256 120.021 120.200 0.128 0.000 2.110 167 E HA -0.250 4.119 4.350 0.033 0.000 0.193 167 E C 2.249 178.883 176.600 0.056 0.000 0.988 167 E CA 1.594 58.070 56.400 0.128 0.000 0.804 167 E CB -0.146 29.616 29.700 0.103 0.000 0.745 167 E HN 0.586 nan 8.360 nan 0.000 0.458 168 M N 0.334 119.958 119.600 0.040 0.000 2.108 168 M HA -0.198 4.301 4.480 0.033 0.000 0.261 168 M C 2.215 178.507 176.300 -0.014 0.000 1.066 168 M CA 1.164 56.476 55.300 0.021 0.000 1.107 168 M CB -0.228 32.388 32.600 0.026 0.000 1.356 168 M HN 0.208 nan 8.290 nan 0.000 0.406 169 I N 0.484 121.018 120.570 -0.062 0.000 2.202 169 I HA -0.229 3.960 4.170 0.033 0.000 0.242 169 I C 2.343 178.343 176.117 -0.194 0.000 1.091 169 I CA 1.610 62.776 61.300 -0.223 0.000 1.368 169 I CB -1.171 36.523 38.000 -0.510 0.000 1.058 169 I HN 0.362 nan 8.210 nan 0.000 0.410 170 L N 0.681 121.828 121.223 -0.128 0.000 2.191 170 L HA -0.194 4.165 4.340 0.033 0.000 0.212 170 L C 1.454 178.303 176.870 -0.035 0.000 1.103 170 L CA 1.106 55.898 54.840 -0.082 0.000 0.769 170 L CB -0.592 41.441 42.059 -0.043 0.000 0.908 170 L HN 0.310 nan 8.230 nan 0.000 0.438 171 N N -0.071 118.621 118.700 -0.014 0.000 2.270 171 N HA -0.001 4.759 4.740 0.033 0.000 0.198 171 N C 0.379 175.891 175.510 0.005 0.000 1.117 171 N CA 0.179 53.231 53.050 0.004 0.000 0.845 171 N CB 0.088 38.587 38.487 0.019 0.000 0.980 171 N HN 0.239 nan 8.380 nan 0.000 0.486 172 K N 2.386 122.784 120.400 -0.003 0.000 2.472 172 K HA 0.060 4.399 4.320 0.033 0.000 0.280 172 K C -2.405 174.211 176.600 0.028 0.000 1.028 172 K CA -1.085 55.214 56.287 0.020 0.000 1.045 172 K CB 0.434 32.957 32.500 0.039 0.000 0.902 172 K HN -0.111 nan 8.250 nan 0.000 0.478 173 P HA 0.024 nan 4.420 nan 0.000 0.263 173 P C 0.109 177.425 177.300 0.028 0.000 1.195 173 P CA 0.602 63.716 63.100 0.023 0.000 0.762 173 P CB 0.743 32.456 31.700 0.022 0.000 0.799 174 G N 2.149 110.958 108.800 0.015 0.000 2.143 174 G HA2 -0.278 3.701 3.960 0.033 0.000 0.248 174 G HA3 -0.278 3.701 3.960 0.033 0.000 0.248 174 G C -0.002 174.905 174.900 0.011 0.000 0.991 174 G CA -0.304 44.800 45.100 0.007 0.000 0.689 174 G HN 0.611 nan 8.290 nan 0.000 0.522 175 L N 0.240 121.482 121.223 0.032 0.000 2.640 175 L HA 0.347 4.707 4.340 0.033 0.000 0.280 175 L C 1.480 178.347 176.870 -0.004 0.000 1.229 175 L CA 1.913 56.792 54.840 0.065 0.000 0.919 175 L CB 0.534 42.626 42.059 0.054 0.000 1.168 175 L HN 0.309 nan 8.230 nan 0.000 0.496 176 K N 3.454 123.827 120.400 -0.046 0.000 2.262 176 K HA 0.112 4.452 4.320 0.033 0.000 0.200 176 K C -0.648 175.665 176.600 -0.479 0.000 1.058 176 K CA 0.202 56.289 56.287 -0.334 0.000 0.974 176 K CB 0.321 32.520 32.500 -0.502 0.000 0.910 176 K HN 0.570 nan 8.250 nan 0.000 0.484 177 Y N 1.613 122.018 120.300 0.176 0.000 2.361 177 Y HA 0.351 4.920 4.550 0.031 0.000 0.337 177 Y C -0.602 175.505 175.900 0.345 0.000 0.965 177 Y CA -1.180 57.033 58.100 0.189 0.000 1.091 177 Y CB 1.553 40.078 38.460 0.109 0.000 1.182 177 Y HN -0.229 nan 8.280 nan 0.000 0.450 178 K N 4.426 125.024 120.400 0.331 0.000 2.319 178 K HA 0.225 4.564 4.320 0.033 0.000 0.265 178 K C -2.459 174.300 176.600 0.266 0.000 1.000 178 K CA -1.595 54.805 56.287 0.188 0.000 0.943 178 K CB 0.148 32.683 32.500 0.059 0.000 0.950 178 K HN 0.311 nan 8.250 nan 0.000 0.485 179 P HA -0.051 nan 4.420 nan 0.000 0.268 179 P C -0.484 176.842 177.300 0.044 0.000 1.204 179 P CA 0.242 63.370 63.100 0.048 0.000 0.768 179 P CB 0.989 32.492 31.700 -0.328 0.000 0.842 180 A N 3.454 126.330 122.820 0.093 0.000 1.975 180 A HA 0.169 4.509 4.320 0.033 0.000 0.215 180 A C 0.749 178.335 177.584 0.003 0.000 1.170 180 A CA 1.183 53.248 52.037 0.046 0.000 0.656 180 A CB 0.026 19.070 19.000 0.073 0.000 0.821 180 A HN 0.432 nan 8.150 nan 0.000 0.449 181 V N 0.220 120.130 119.914 -0.005 0.000 2.971 181 V HA 0.380 4.520 4.120 0.033 0.000 0.309 181 V C -1.473 174.576 176.094 -0.075 0.000 1.130 181 V CA -0.977 61.306 62.300 -0.028 0.000 0.964 181 V CB 2.030 33.858 31.823 0.010 0.000 1.029 181 V HN 0.389 nan 8.190 nan 0.000 0.427 182 N N 2.900 121.552 118.700 -0.080 0.000 2.443 182 N HA 0.302 5.062 4.740 0.033 0.000 0.269 182 N C -0.773 174.715 175.510 -0.037 0.000 0.985 182 N CA -0.353 52.642 53.050 -0.091 0.000 0.921 182 N CB 1.830 40.267 38.487 -0.084 0.000 1.195 182 N HN 0.801 nan 8.380 nan 0.000 0.492 183 Q N 4.714 124.507 119.800 -0.012 0.000 2.331 183 Q HA 0.489 4.849 4.340 0.033 0.000 0.257 183 Q C -0.633 175.423 176.000 0.094 0.000 0.957 183 Q CA -0.544 55.297 55.803 0.064 0.000 0.923 183 Q CB 0.480 29.279 28.738 0.101 0.000 1.212 183 Q HN 0.737 nan 8.270 nan 0.000 0.443 184 I N -0.256 120.301 120.570 -0.022 0.000 2.969 184 I HA 0.540 4.730 4.170 0.033 0.000 0.307 184 I C -0.741 174.898 176.117 -0.797 0.000 1.149 184 I CA -1.226 59.918 61.300 -0.261 0.000 1.008 184 I CB 2.112 40.028 38.000 -0.140 0.000 1.232 184 I HN 0.522 nan 8.210 nan 0.000 0.435 185 E N 2.711 122.157 120.200 -1.257 0.000 2.376 185 E HA 0.295 4.665 4.350 0.033 0.000 0.266 185 E C -1.490 174.808 176.600 -0.505 0.000 1.009 185 E CA -0.152 55.588 56.400 -1.100 0.000 0.902 185 E CB 0.993 30.309 29.700 -0.639 0.000 0.972 185 E HN 0.735 nan 8.360 nan 0.000 0.439 186 C N 5.561 124.661 119.300 -0.332 0.000 2.871 186 C HA 0.596 5.075 4.460 0.033 0.000 0.378 186 C C -1.786 173.131 174.990 -0.121 0.000 1.052 186 C CA -0.372 58.471 59.018 -0.291 0.000 1.250 186 C CB 0.108 27.728 27.740 -0.200 0.000 1.689 186 C HN 1.062 nan 8.230 nan 0.000 0.506 187 H N 2.295 121.428 119.070 0.104 0.000 2.917 187 H HA 0.475 5.050 4.556 0.033 0.000 0.299 187 H C -2.964 172.529 175.328 0.275 0.000 1.418 187 H CA -1.237 54.927 56.048 0.194 0.000 1.138 187 H CB -0.029 29.817 29.762 0.140 0.000 1.830 187 H HN 0.087 nan 8.280 nan 0.000 0.514 188 P HA -0.133 nan 4.420 nan 0.000 0.223 188 P C 0.273 177.852 177.300 0.464 0.000 1.144 188 P CA 1.386 64.672 63.100 0.309 0.000 0.783 188 P CB -0.009 31.717 31.700 0.043 0.000 0.771 189 Y N -2.044 118.625 120.300 0.615 0.000 2.482 189 Y HA 0.348 4.917 4.550 0.032 0.000 0.270 189 Y C 1.018 177.152 175.900 0.390 0.000 1.152 189 Y CA -0.545 57.864 58.100 0.516 0.000 1.292 189 Y CB -0.140 38.676 38.460 0.594 0.000 1.070 189 Y HN -0.132 nan 8.280 nan 0.000 0.528 190 L N 0.410 121.778 121.223 0.242 0.000 2.457 190 L HA 0.267 4.627 4.340 0.033 0.000 0.259 190 L C 0.912 177.710 176.870 -0.119 0.000 1.377 190 L CA 0.080 54.890 54.840 -0.050 0.000 0.887 190 L CB 0.278 42.168 42.059 -0.282 0.000 1.085 190 L HN 0.064 nan 8.230 nan 0.000 0.509 191 T N -2.135 112.438 114.554 0.032 0.000 3.067 191 T HA 0.015 4.384 4.350 0.033 0.000 0.261 191 T C 0.707 175.393 174.700 -0.024 0.000 1.110 191 T CA 0.536 62.662 62.100 0.042 0.000 1.113 191 T CB -0.106 68.842 68.868 0.134 0.000 0.917 191 T HN 0.534 nan 8.240 nan 0.000 0.499 192 Q N 0.357 120.141 119.800 -0.026 0.000 2.494 192 Q HA -0.209 4.151 4.340 0.033 0.000 0.272 192 Q C 0.734 176.727 176.000 -0.012 0.000 1.145 192 Q CA 0.969 56.752 55.803 -0.034 0.000 0.943 192 Q CB -1.802 26.887 28.738 -0.081 0.000 1.338 192 Q HN 0.772 nan 8.270 nan 0.000 0.492 193 E N 0.341 120.546 120.200 0.008 0.000 2.085 193 E HA -0.217 4.153 4.350 0.033 0.000 0.194 193 E C 2.240 178.860 176.600 0.033 0.000 0.994 193 E CA 1.896 58.304 56.400 0.013 0.000 0.801 193 E CB -0.057 29.658 29.700 0.024 0.000 0.743 193 E HN 0.682 nan 8.360 nan 0.000 0.453 194 K N 1.384 121.815 120.400 0.052 0.000 2.002 194 K HA -0.112 4.227 4.320 0.033 0.000 0.209 194 K C 2.035 178.711 176.600 0.126 0.000 1.048 194 K CA 1.425 57.767 56.287 0.091 0.000 0.930 194 K CB -1.115 31.439 32.500 0.091 0.000 0.714 194 K HN 0.046 nan 8.250 nan 0.000 0.438 195 L N 0.459 121.743 121.223 0.101 0.000 2.093 195 L HA 0.112 4.472 4.340 0.033 0.000 0.208 195 L C 2.375 179.285 176.870 0.067 0.000 1.085 195 L CA 1.330 56.233 54.840 0.105 0.000 0.755 195 L CB -0.224 41.881 42.059 0.077 0.000 0.904 195 L HN 0.453 nan 8.230 nan 0.000 0.435 196 I N -0.747 119.835 120.570 0.020 0.000 2.179 196 I HA -0.310 3.879 4.170 0.033 0.000 0.242 196 I C 2.521 178.630 176.117 -0.014 0.000 1.088 196 I CA 1.460 62.749 61.300 -0.019 0.000 1.357 196 I CB -0.271 37.698 38.000 -0.052 0.000 1.051 196 I HN 0.378 nan 8.210 nan 0.000 0.409 197 Q N 0.466 120.276 119.800 0.016 0.000 2.124 197 Q HA -0.275 4.084 4.340 0.033 0.000 0.202 197 Q C 2.111 178.123 176.000 0.019 0.000 0.977 197 Q CA 1.872 57.684 55.803 0.015 0.000 0.850 197 Q CB -0.602 28.159 28.738 0.039 0.000 0.901 197 Q HN 0.554 nan 8.270 nan 0.000 0.429 198 Y N -0.303 119.959 120.300 -0.063 0.000 2.114 198 Y HA -0.274 4.295 4.550 0.031 0.000 0.284 198 Y C 2.229 178.038 175.900 -0.151 0.000 1.143 198 Y CA 1.851 59.867 58.100 -0.140 0.000 1.135 198 Y CB -0.745 37.498 38.460 -0.361 0.000 0.980 198 Y HN 0.281 nan 8.280 nan 0.000 0.499 199 C N 0.547 119.730 119.300 -0.194 0.000 2.429 199 C HA -0.206 4.273 4.460 0.033 0.000 0.277 199 C C 2.625 177.473 174.990 -0.237 0.000 1.262 199 C CA 1.443 60.308 59.018 -0.255 0.000 1.733 199 C CB -1.201 26.474 27.740 -0.108 0.000 2.010 199 C HN 0.633 nan 8.230 nan 0.000 0.483 200 Q N 0.953 120.657 119.800 -0.159 0.000 2.124 200 Q HA -0.160 4.200 4.340 0.033 0.000 0.202 200 Q C 2.370 178.281 176.000 -0.149 0.000 0.977 200 Q CA 1.887 57.612 55.803 -0.131 0.000 0.850 200 Q CB -0.315 28.367 28.738 -0.093 0.000 0.901 200 Q HN 0.854 nan 8.270 nan 0.000 0.429 201 S N 0.311 115.904 115.700 -0.178 0.000 2.447 201 S HA -0.058 4.431 4.470 0.033 0.000 0.233 201 S C 1.539 176.014 174.600 -0.209 0.000 1.006 201 S CA 0.720 58.819 58.200 -0.168 0.000 0.957 201 S CB 0.110 63.222 63.200 -0.146 0.000 0.773 201 S HN 0.095 nan 8.310 nan 0.000 0.507 202 K N 0.685 120.903 120.400 -0.304 0.000 2.387 202 K HA 0.299 4.639 4.320 0.033 0.000 0.198 202 K C 1.296 177.786 176.600 -0.183 0.000 1.022 202 K CA 0.521 56.639 56.287 -0.283 0.000 1.128 202 K CB -0.160 32.076 32.500 -0.439 0.000 0.853 202 K HN 0.570 nan 8.250 nan 0.000 0.523 203 G N 1.913 110.623 108.800 -0.150 0.000 2.143 203 G HA2 -0.262 3.717 3.960 0.033 0.000 0.248 203 G HA3 -0.262 3.717 3.960 0.033 0.000 0.248 203 G C 0.122 174.964 174.900 -0.097 0.000 0.991 203 G CA -0.004 45.034 45.100 -0.103 0.000 0.689 203 G HN 0.308 nan 8.290 nan 0.000 0.522 204 I N 0.973 121.468 120.570 -0.125 0.000 2.342 204 I HA 0.341 4.530 4.170 0.033 0.000 0.291 204 I C 0.875 176.936 176.117 -0.093 0.000 1.010 204 I CA -0.906 60.329 61.300 -0.109 0.000 1.308 204 I CB 1.524 39.440 38.000 -0.140 0.000 1.400 204 I HN -0.125 nan 8.210 nan 0.000 0.488 205 V N 7.608 127.480 119.914 -0.071 0.000 2.583 205 V HA 0.154 4.294 4.120 0.033 0.000 0.287 205 V C 0.273 176.331 176.094 -0.060 0.000 1.051 205 V CA -0.432 61.828 62.300 -0.066 0.000 1.010 205 V CB 1.601 33.387 31.823 -0.061 0.000 0.988 205 V HN 0.375 nan 8.190 nan 0.000 0.478 206 V N 4.299 124.175 119.914 -0.062 0.000 2.427 206 V HA 0.366 4.505 4.120 0.033 0.000 0.286 206 V C 0.349 176.421 176.094 -0.036 0.000 1.034 206 V CA -0.305 61.962 62.300 -0.054 0.000 0.893 206 V CB 1.886 33.668 31.823 -0.068 0.000 0.982 206 V HN 0.966 nan 8.190 nan 0.000 0.452 207 T N 4.448 118.999 114.554 -0.005 0.000 2.771 207 T HA 0.587 4.956 4.350 0.033 0.000 0.281 207 T C 0.141 174.860 174.700 0.032 0.000 0.982 207 T CA -0.226 61.896 62.100 0.038 0.000 0.978 207 T CB 1.382 70.311 68.868 0.103 0.000 0.930 207 T HN 0.866 nan 8.240 nan 0.000 0.447 208 A N 4.027 126.860 122.820 0.021 0.000 2.279 208 A HA 0.599 4.939 4.320 0.033 0.000 0.306 208 A C -0.283 177.377 177.584 0.126 0.000 1.300 208 A CA -0.655 51.383 52.037 0.001 0.000 0.925 208 A CB -0.352 18.628 19.000 -0.032 0.000 1.152 208 A HN 0.815 nan 8.150 nan 0.000 0.544 209 Y N 1.004 121.357 120.300 0.088 0.000 2.458 209 Y HA 0.569 5.138 4.550 0.031 0.000 0.322 209 Y C 0.631 176.646 175.900 0.191 0.000 1.259 209 Y CA -1.443 56.740 58.100 0.139 0.000 1.302 209 Y CB 0.195 38.744 38.460 0.148 0.000 1.314 209 Y HN 0.734 nan 8.280 nan 0.000 0.509 210 S N 1.087 117.131 115.700 0.574 0.000 3.491 210 S HA -0.132 4.357 4.470 0.033 0.000 0.371 210 S C -1.775 173.023 174.600 0.331 0.000 0.980 210 S CA 0.690 59.153 58.200 0.438 0.000 1.204 210 S CB -1.375 62.148 63.200 0.539 0.000 0.915 210 S HN 0.843 nan 8.310 nan 0.000 0.482 211 P HA 0.006 nan 4.420 nan 0.000 0.226 211 P C 0.883 178.285 177.300 0.171 0.000 1.153 211 P CA 0.715 63.949 63.100 0.224 0.000 0.777 211 P CB -0.000 31.797 31.700 0.163 0.000 0.794 212 L N -1.768 119.526 121.223 0.118 0.000 2.628 212 L HA 0.382 4.741 4.340 0.033 0.000 0.229 212 L C 1.438 178.317 176.870 0.016 0.000 1.137 212 L CA 0.492 55.365 54.840 0.056 0.000 0.909 212 L CB -0.719 41.370 42.059 0.050 0.000 1.137 212 L HN 0.056 nan 8.230 nan 0.000 0.470 213 G N -0.224 108.576 108.800 0.000 0.000 2.141 213 G HA2 -0.329 3.651 3.960 0.033 0.000 0.242 213 G HA3 -0.329 3.651 3.960 0.033 0.000 0.242 213 G C 0.529 175.482 174.900 0.088 0.000 0.982 213 G CA 0.301 45.389 45.100 -0.020 0.000 0.662 213 G HN 0.291 nan 8.290 nan 0.000 0.527 214 S N -0.105 115.641 115.700 0.076 0.000 3.447 214 S HA -0.157 4.333 4.470 0.033 0.000 0.371 214 S C 0.128 174.699 174.600 -0.048 0.000 0.951 214 S CA 1.161 59.371 58.200 0.016 0.000 1.269 214 S CB -0.319 62.931 63.200 0.083 0.000 0.919 214 S HN 0.681 nan 8.310 nan 0.000 0.516 215 P HA -0.087 nan 4.420 nan 0.000 0.223 215 P C 0.797 178.027 177.300 -0.117 0.000 1.144 215 P CA 1.456 64.537 63.100 -0.033 0.000 0.783 215 P CB -0.151 31.538 31.700 -0.019 0.000 0.771 216 D N -0.375 119.905 120.400 -0.201 0.000 2.328 216 D HA -0.047 4.613 4.640 0.033 0.000 0.221 216 D C 0.722 176.754 176.300 -0.446 0.000 1.072 216 D CA -0.276 53.555 54.000 -0.282 0.000 0.850 216 D CB -0.710 39.919 40.800 -0.285 0.000 0.922 216 D HN 0.251 nan 8.370 nan 0.000 0.516 217 R N 1.024 121.213 120.500 -0.518 0.000 2.583 217 R HA 0.077 4.437 4.340 0.033 0.000 0.274 217 R C -1.661 174.196 176.300 -0.738 0.000 0.998 217 R CA -0.723 54.875 56.100 -0.835 0.000 1.081 217 R CB -0.298 29.458 30.300 -0.908 0.000 0.940 217 R HN -0.127 nan 8.270 nan 0.000 0.413 218 P HA -0.109 nan 4.420 nan 0.000 0.226 218 P C 0.158 177.420 177.300 -0.064 0.000 1.153 218 P CA 1.032 63.975 63.100 -0.263 0.000 0.777 218 P CB -0.109 31.561 31.700 -0.050 0.000 0.794 219 W N -1.167 120.180 121.300 0.079 0.000 3.239 219 W HA 0.688 5.368 4.660 0.034 0.000 0.368 219 W C 0.085 176.661 176.519 0.095 0.000 1.154 219 W CA -1.041 56.352 57.345 0.081 0.000 1.860 219 W CB -1.228 28.287 29.460 0.091 0.000 1.094 219 W HN -0.150 nan 8.180 nan 0.000 0.643 220 A N 1.899 124.727 122.820 0.014 0.000 2.531 220 A HA 0.504 4.844 4.320 0.033 0.000 0.236 220 A C 0.322 177.986 177.584 0.134 0.000 1.062 220 A CA 0.558 52.651 52.037 0.092 0.000 0.760 220 A CB -0.085 18.913 19.000 -0.002 0.000 0.995 220 A HN 0.451 nan 8.150 nan 0.000 0.501 221 K N 3.375 123.875 120.400 0.166 0.000 2.316 221 K HA 0.680 5.020 4.320 0.033 0.000 0.251 221 K C -1.997 174.657 176.600 0.090 0.000 0.934 221 K CA -1.292 55.070 56.287 0.126 0.000 0.802 221 K CB 0.859 33.449 32.500 0.149 0.000 1.171 221 K HN 0.546 nan 8.250 nan 0.000 0.426 222 P HA -0.300 nan 4.420 nan 0.000 0.217 222 P C 0.773 178.085 177.300 0.020 0.000 1.148 222 P CA 1.617 64.735 63.100 0.031 0.000 0.834 222 P CB 0.295 32.008 31.700 0.021 0.000 0.783 223 E N -0.459 119.757 120.200 0.027 0.000 2.511 223 E HA -0.042 4.327 4.350 0.033 0.000 0.196 223 E C -0.016 176.567 176.600 -0.027 0.000 1.066 223 E CA 0.288 56.688 56.400 0.000 0.000 0.871 223 E CB -0.582 29.125 29.700 0.011 0.000 0.863 223 E HN 0.207 nan 8.360 nan 0.000 0.520 224 D N 3.169 123.574 120.400 0.009 0.000 2.357 224 D HA 0.195 4.855 4.640 0.033 0.000 0.242 224 D C -2.068 174.093 176.300 -0.232 0.000 1.153 224 D CA -1.598 52.384 54.000 -0.031 0.000 0.918 224 D CB 0.483 41.414 40.800 0.219 0.000 1.181 224 D HN 0.045 nan 8.370 nan 0.000 0.435 225 P HA 0.100 nan 4.420 nan 0.000 0.269 225 P C -0.743 176.376 177.300 -0.301 0.000 1.215 225 P CA -0.298 62.447 63.100 -0.592 0.000 0.780 225 P CB 0.573 31.587 31.700 -1.143 0.000 0.898 226 S N 1.617 117.285 115.700 -0.053 0.000 2.745 226 S HA 0.273 4.762 4.470 0.033 0.000 0.283 226 S C 1.029 175.664 174.600 0.058 0.000 1.170 226 S CA -0.657 57.558 58.200 0.026 0.000 1.119 226 S CB -0.392 62.805 63.200 -0.005 0.000 1.035 226 S HN 0.302 nan 8.310 nan 0.000 0.483 227 L N 4.196 125.417 121.223 -0.004 0.000 2.012 227 L HA -0.128 4.231 4.340 0.033 0.000 0.210 227 L C 2.103 178.926 176.870 -0.078 0.000 1.073 227 L CA 1.576 56.312 54.840 -0.174 0.000 0.748 227 L CB -0.340 41.557 42.059 -0.270 0.000 0.891 227 L HN 0.651 nan 8.230 nan 0.000 0.431 228 L N -0.800 120.400 121.223 -0.038 0.000 2.275 228 L HA -0.174 4.186 4.340 0.033 0.000 0.215 228 L C 1.822 178.680 176.870 -0.021 0.000 1.119 228 L CA 1.027 55.852 54.840 -0.024 0.000 0.790 228 L CB -0.237 41.815 42.059 -0.011 0.000 0.919 228 L HN 0.295 nan 8.230 nan 0.000 0.443 229 E N -1.219 118.970 120.200 -0.019 0.000 2.476 229 E HA -0.020 4.350 4.350 0.033 0.000 0.196 229 E C 0.054 176.638 176.600 -0.027 0.000 1.029 229 E CA -0.278 56.110 56.400 -0.021 0.000 0.896 229 E CB 0.282 29.970 29.700 -0.020 0.000 1.012 229 E HN 0.193 nan 8.360 nan 0.000 0.475 230 D N 1.942 122.325 120.400 -0.028 0.000 2.358 230 D HA -0.009 4.650 4.640 0.033 0.000 0.258 230 D C -1.431 174.833 176.300 -0.060 0.000 1.223 230 D CA -1.962 52.012 54.000 -0.045 0.000 0.886 230 D CB 1.264 42.040 40.800 -0.040 0.000 1.120 230 D HN -0.037 nan 8.370 nan 0.000 0.482 231 P HA -0.094 nan 4.420 nan 0.000 0.222 231 P C 1.015 178.288 177.300 -0.044 0.000 1.147 231 P CA 0.785 63.857 63.100 -0.047 0.000 0.790 231 P CB 0.386 32.059 31.700 -0.045 0.000 0.780 232 R N -0.478 119.971 120.500 -0.085 0.000 2.115 232 R HA 0.064 4.423 4.340 0.033 0.000 0.226 232 R C 2.493 178.814 176.300 0.036 0.000 1.100 232 R CA 0.970 57.042 56.100 -0.046 0.000 0.980 232 R CB -0.638 29.551 30.300 -0.185 0.000 0.875 232 R HN 0.250 nan 8.270 nan 0.000 0.445 233 I N 1.105 121.677 120.570 0.003 0.000 2.333 233 I HA -0.173 4.017 4.170 0.033 0.000 0.246 233 I C 2.985 179.118 176.117 0.028 0.000 1.106 233 I CA 1.351 62.678 61.300 0.046 0.000 1.411 233 I CB -0.586 37.419 38.000 0.008 0.000 1.082 233 I HN 0.182 nan 8.210 nan 0.000 0.420 234 K N 1.477 121.879 120.400 0.003 0.000 2.074 234 K HA -0.144 4.195 4.320 0.033 0.000 0.209 234 K C 2.276 178.884 176.600 0.013 0.000 1.048 234 K CA 1.811 58.099 56.287 0.002 0.000 0.926 234 K CB -1.389 31.105 32.500 -0.010 0.000 0.713 234 K HN 0.486 nan 8.250 nan 0.000 0.444 235 A N 0.688 123.519 122.820 0.019 0.000 1.898 235 A HA 0.047 4.387 4.320 0.033 0.000 0.216 235 A C 2.461 180.070 177.584 0.042 0.000 1.181 235 A CA 1.492 53.542 52.037 0.022 0.000 0.620 235 A CB -0.295 18.719 19.000 0.023 0.000 0.819 235 A HN 0.518 nan 8.150 nan 0.000 0.442 236 I N -0.175 120.440 120.570 0.075 0.000 2.179 236 I HA -0.296 3.894 4.170 0.033 0.000 0.242 236 I C 2.995 179.215 176.117 0.171 0.000 1.088 236 I CA 1.066 62.445 61.300 0.132 0.000 1.357 236 I CB -0.380 37.704 38.000 0.140 0.000 1.051 236 I HN 0.359 nan 8.210 nan 0.000 0.409 237 A N 0.837 123.716 122.820 0.099 0.000 1.883 237 A HA -0.231 4.109 4.320 0.033 0.000 0.217 237 A C 2.553 180.155 177.584 0.030 0.000 1.186 237 A CA 2.112 54.183 52.037 0.057 0.000 0.624 237 A CB -0.972 18.035 19.000 0.011 0.000 0.822 237 A HN 0.447 nan 8.150 nan 0.000 0.444 238 A N -0.317 122.510 122.820 0.013 0.000 1.933 238 A HA -0.194 4.145 4.320 0.033 0.000 0.218 238 A C 2.129 179.697 177.584 -0.027 0.000 1.175 238 A CA 2.088 54.118 52.037 -0.011 0.000 0.628 238 A CB -0.473 18.520 19.000 -0.012 0.000 0.814 238 A HN 0.596 nan 8.150 nan 0.000 0.444 239 K N -1.224 119.156 120.400 -0.034 0.000 2.147 239 K HA -0.181 4.158 4.320 0.033 0.000 0.205 239 K C 1.353 177.829 176.600 -0.207 0.000 1.049 239 K CA 1.493 57.704 56.287 -0.126 0.000 0.936 239 K CB -0.223 32.185 32.500 -0.153 0.000 0.722 239 K HN 0.663 nan 8.250 nan 0.000 0.446 240 H N 0.427 119.480 119.070 -0.029 0.000 2.539 240 H HA 0.114 4.690 4.556 0.033 0.000 0.269 240 H C -0.118 175.122 175.328 -0.146 0.000 0.980 240 H CA 0.165 56.177 56.048 -0.060 0.000 1.152 240 H CB 0.309 30.044 29.762 -0.044 0.000 1.407 240 H HN 0.276 nan 8.280 nan 0.000 0.564 241 N N 1.721 120.398 118.700 -0.039 0.000 2.727 241 N HA -0.162 4.597 4.740 0.033 0.000 0.249 241 N C -0.369 175.060 175.510 -0.135 0.000 1.048 241 N CA 0.850 53.859 53.050 -0.069 0.000 0.714 241 N CB -0.479 37.978 38.487 -0.052 0.000 0.959 241 N HN 0.396 nan 8.380 nan 0.000 0.544 242 K N -0.199 120.093 120.400 -0.179 0.000 2.395 242 K HA 0.487 4.826 4.320 0.033 0.000 0.245 242 K C 0.810 177.327 176.600 -0.138 0.000 1.017 242 K CA -0.429 55.697 56.287 -0.268 0.000 0.852 242 K CB 1.191 33.322 32.500 -0.615 0.000 1.311 242 K HN 0.199 nan 8.250 nan 0.000 0.452 243 T N -2.507 111.981 114.554 -0.109 0.000 2.849 243 T HA 0.060 4.429 4.350 0.033 0.000 0.284 243 T C 1.559 176.242 174.700 -0.028 0.000 1.004 243 T CA 0.095 62.166 62.100 -0.049 0.000 1.021 243 T CB 0.734 69.587 68.868 -0.025 0.000 1.013 243 T HN 0.676 nan 8.240 nan 0.000 0.527 244 T N -0.665 113.883 114.554 -0.010 0.000 2.746 244 T HA -0.099 4.271 4.350 0.033 0.000 0.267 244 T C 2.327 177.038 174.700 0.018 0.000 1.039 244 T CA 1.124 63.226 62.100 0.004 0.000 1.142 244 T CB -1.086 67.779 68.868 -0.004 0.000 0.866 244 T HN 0.855 nan 8.240 nan 0.000 0.444 245 A N 1.668 124.499 122.820 0.019 0.000 1.908 245 A HA -0.154 4.185 4.320 0.033 0.000 0.218 245 A C 2.486 180.104 177.584 0.057 0.000 1.181 245 A CA 1.853 53.912 52.037 0.038 0.000 0.627 245 A CB -0.950 18.073 19.000 0.038 0.000 0.818 245 A HN 0.689 nan 8.150 nan 0.000 0.445 246 Q N -0.635 119.194 119.800 0.048 0.000 2.084 246 Q HA -0.117 4.242 4.340 0.033 0.000 0.202 246 Q C 2.125 178.239 176.000 0.191 0.000 0.978 246 Q CA 1.625 57.479 55.803 0.086 0.000 0.844 246 Q CB -0.355 28.383 28.738 -0.000 0.000 0.898 246 Q HN 0.499 nan 8.270 nan 0.000 0.426 247 V N 0.966 120.974 119.914 0.156 0.000 2.343 247 V HA -0.246 3.893 4.120 0.033 0.000 0.247 247 V C 2.097 178.274 176.094 0.139 0.000 1.051 247 V CA 1.504 63.919 62.300 0.191 0.000 1.036 247 V CB -0.410 31.478 31.823 0.107 0.000 0.654 247 V HN 0.358 nan 8.190 nan 0.000 0.451 248 L N -0.924 120.363 121.223 0.106 0.000 2.201 248 L HA -0.118 4.241 4.340 0.033 0.000 0.212 248 L C 2.186 179.150 176.870 0.156 0.000 1.105 248 L CA 1.371 56.291 54.840 0.133 0.000 0.775 248 L CB -0.342 41.770 42.059 0.087 0.000 0.913 248 L HN 0.298 nan 8.230 nan 0.000 0.440 249 I N -0.976 119.654 120.570 0.099 0.000 2.400 249 I HA -0.159 4.031 4.170 0.033 0.000 0.248 249 I C 2.656 178.757 176.117 -0.028 0.000 1.109 249 I CA 0.431 61.754 61.300 0.038 0.000 1.425 249 I CB -0.066 37.942 38.000 0.013 0.000 1.094 249 I HN 0.115 nan 8.210 nan 0.000 0.425 250 R N 1.099 121.581 120.500 -0.030 0.000 2.115 250 R HA -0.192 4.167 4.340 0.033 0.000 0.230 250 R C 2.137 178.385 176.300 -0.087 0.000 1.111 250 R CA 1.377 57.369 56.100 -0.180 0.000 0.976 250 R CB -0.774 29.308 30.300 -0.364 0.000 0.870 250 R HN 0.250 nan 8.270 nan 0.000 0.445 251 F N 2.461 122.336 119.950 -0.125 0.000 2.043 251 F HA -0.098 4.449 4.527 0.033 0.000 0.297 251 F C -1.011 174.733 175.800 -0.093 0.000 1.121 251 F CA 1.358 59.300 58.000 -0.096 0.000 1.199 251 F CB -1.208 37.766 39.000 -0.043 0.000 0.968 251 F HN 0.086 nan 8.300 nan 0.000 0.478 252 P HA -0.186 nan 4.420 nan 0.000 0.218 252 P C 1.992 179.146 177.300 -0.243 0.000 1.149 252 P CA 1.975 64.854 63.100 -0.369 0.000 0.817 252 P CB -0.394 31.181 31.700 -0.208 0.000 0.785 253 M N -0.454 119.032 119.600 -0.191 0.000 2.108 253 M HA -0.191 4.309 4.480 0.033 0.000 0.261 253 M C 2.240 178.435 176.300 -0.174 0.000 1.066 253 M CA 1.899 57.089 55.300 -0.183 0.000 1.107 253 M CB -0.937 31.517 32.600 -0.243 0.000 1.356 253 M HN -0.024 nan 8.290 nan 0.000 0.406 254 Q N -0.287 119.404 119.800 -0.183 0.000 2.472 254 Q HA -0.019 4.340 4.340 0.033 0.000 0.208 254 Q C 1.199 177.113 176.000 -0.144 0.000 0.958 254 Q CA 0.474 56.187 55.803 -0.149 0.000 0.932 254 Q CB 0.112 28.773 28.738 -0.127 0.000 1.007 254 Q HN 0.506 nan 8.270 nan 0.000 0.508 255 R N 0.619 121.002 120.500 -0.195 0.000 2.356 255 R HA 0.102 4.462 4.340 0.033 0.000 0.234 255 R C -0.140 176.073 176.300 -0.145 0.000 0.929 255 R CA -0.098 55.890 56.100 -0.188 0.000 1.084 255 R CB 0.258 30.387 30.300 -0.284 0.000 1.105 255 R HN 0.171 nan 8.270 nan 0.000 0.515 256 N N 0.752 119.376 118.700 -0.126 0.000 2.747 256 N HA -0.172 4.587 4.740 0.033 0.000 0.249 256 N C -0.700 174.749 175.510 -0.102 0.000 1.107 256 N CA 0.951 53.940 53.050 -0.101 0.000 0.707 256 N CB -1.391 37.045 38.487 -0.084 0.000 1.054 256 N HN 0.271 nan 8.380 nan 0.000 0.555 257 L N -0.101 121.051 121.223 -0.119 0.000 2.375 257 L HA 0.557 4.917 4.340 0.033 0.000 0.268 257 L C 0.988 177.814 176.870 -0.073 0.000 1.058 257 L CA -1.038 53.741 54.840 -0.102 0.000 0.803 257 L CB 1.208 43.188 42.059 -0.130 0.000 1.212 257 L HN -0.256 nan 8.230 nan 0.000 0.451 258 V N 1.878 121.770 119.914 -0.037 0.000 2.686 258 V HA 0.382 4.521 4.120 0.033 0.000 0.295 258 V C -0.030 176.082 176.094 0.029 0.000 1.057 258 V CA -0.408 61.900 62.300 0.014 0.000 1.012 258 V CB 1.989 33.843 31.823 0.051 0.000 1.006 258 V HN 0.475 nan 8.190 nan 0.000 0.477 259 V N 6.143 126.083 119.914 0.043 0.000 2.841 259 V HA 0.623 4.763 4.120 0.033 0.000 0.310 259 V C -0.496 175.634 176.094 0.060 0.000 1.090 259 V CA -0.566 61.762 62.300 0.047 0.000 0.930 259 V CB 2.045 33.873 31.823 0.009 0.000 1.014 259 V HN 0.805 nan 8.190 nan 0.000 0.425 260 I N 4.220 124.843 120.570 0.088 0.000 2.956 260 I HA 0.546 4.736 4.170 0.033 0.000 0.311 260 I C -2.576 173.613 176.117 0.119 0.000 1.436 260 I CA -1.780 59.564 61.300 0.072 0.000 0.872 260 I CB 1.279 39.313 38.000 0.056 0.000 2.099 260 I HN 0.372 nan 8.210 nan 0.000 0.624 261 P HA 0.012 nan 4.420 nan 0.000 0.268 261 P C -0.631 176.731 177.300 0.104 0.000 1.205 261 P CA 0.082 63.259 63.100 0.127 0.000 0.771 261 P CB 1.188 32.969 31.700 0.135 0.000 0.858 262 K N 2.073 122.514 120.400 0.069 0.000 2.156 262 K HA 0.457 4.797 4.320 0.033 0.000 0.271 262 K C -0.869 175.727 176.600 -0.006 0.000 0.995 262 K CA -0.356 55.941 56.287 0.017 0.000 0.890 262 K CB 0.921 33.414 32.500 -0.011 0.000 1.073 262 K HN 0.480 nan 8.250 nan 0.000 0.454 263 S N 2.098 117.780 115.700 -0.031 0.000 2.550 263 S HA 0.345 4.835 4.470 0.033 0.000 0.270 263 S C -0.163 174.400 174.600 -0.062 0.000 1.145 263 S CA -0.550 57.626 58.200 -0.041 0.000 0.852 263 S CB 1.239 64.433 63.200 -0.010 0.000 1.119 263 S HN 0.413 nan 8.310 nan 0.000 0.465 264 V N 0.716 120.594 119.914 -0.060 0.000 3.427 264 V HA 0.446 4.585 4.120 0.033 0.000 0.305 264 V C 0.318 176.385 176.094 -0.044 0.000 1.412 264 V CA 0.006 62.272 62.300 -0.057 0.000 1.086 264 V CB 0.009 31.797 31.823 -0.059 0.000 0.964 264 V HN 0.691 nan 8.190 nan 0.000 0.439 265 T N 3.668 118.202 114.554 -0.034 0.000 2.727 265 T HA 0.367 4.736 4.350 0.033 0.000 0.298 265 T C -1.710 172.983 174.700 -0.011 0.000 0.942 265 T CA -0.681 61.407 62.100 -0.020 0.000 0.997 265 T CB 1.606 70.466 68.868 -0.014 0.000 0.917 265 T HN 0.205 nan 8.240 nan 0.000 0.487 266 P HA -0.130 nan 4.420 nan 0.000 0.216 266 P C 1.260 178.572 177.300 0.020 0.000 1.153 266 P CA 1.047 64.145 63.100 -0.002 0.000 0.858 266 P CB 0.275 31.973 31.700 -0.004 0.000 0.789 267 E N -0.738 119.474 120.200 0.020 0.000 2.110 267 E HA -0.146 4.224 4.350 0.033 0.000 0.193 267 E C 2.072 178.703 176.600 0.051 0.000 0.988 267 E CA 1.138 57.558 56.400 0.033 0.000 0.804 267 E CB -0.596 29.117 29.700 0.022 0.000 0.745 267 E HN 0.251 nan 8.360 nan 0.000 0.458 268 R N -0.055 120.471 120.500 0.043 0.000 2.093 268 R HA 0.084 4.444 4.340 0.033 0.000 0.224 268 R C 2.360 178.723 176.300 0.105 0.000 1.101 268 R CA 0.818 56.955 56.100 0.060 0.000 0.979 268 R CB -0.302 30.020 30.300 0.037 0.000 0.877 268 R HN 0.175 nan 8.270 nan 0.000 0.441 269 I N 0.859 121.480 120.570 0.086 0.000 2.151 269 I HA -0.338 3.852 4.170 0.033 0.000 0.243 269 I C 2.597 178.891 176.117 0.295 0.000 1.080 269 I CA 1.603 62.981 61.300 0.130 0.000 1.339 269 I CB -0.416 37.574 38.000 -0.018 0.000 1.039 269 I HN 0.212 nan 8.210 nan 0.000 0.409 270 A N 0.174 123.112 122.820 0.197 0.000 1.873 270 A HA -0.263 4.077 4.320 0.033 0.000 0.215 270 A C 2.335 180.054 177.584 0.226 0.000 1.186 270 A CA 1.854 54.022 52.037 0.218 0.000 0.616 270 A CB -0.716 18.361 19.000 0.129 0.000 0.823 270 A HN 0.538 nan 8.150 nan 0.000 0.442 271 E N 0.117 120.413 120.200 0.160 0.000 2.058 271 E HA -0.276 4.093 4.350 0.033 0.000 0.194 271 E C 1.481 178.170 176.600 0.149 0.000 0.997 271 E CA 1.630 58.106 56.400 0.126 0.000 0.801 271 E CB -0.246 29.502 29.700 0.080 0.000 0.746 271 E HN 0.529 nan 8.360 nan 0.000 0.450 272 N N -0.220 118.596 118.700 0.192 0.000 2.364 272 N HA -0.134 4.625 4.740 0.033 0.000 0.183 272 N C 1.238 176.861 175.510 0.188 0.000 1.022 272 N CA 0.694 53.859 53.050 0.192 0.000 0.883 272 N CB -0.354 38.280 38.487 0.246 0.000 0.965 272 N HN 0.231 nan 8.380 nan 0.000 0.438 273 F N 1.275 121.266 119.950 0.068 0.000 2.615 273 F HA 0.131 4.678 4.527 0.032 0.000 0.297 273 F C 0.598 176.453 175.800 0.091 0.000 1.124 273 F CA 0.427 58.406 58.000 -0.036 0.000 1.451 273 F CB 0.260 39.184 39.000 -0.128 0.000 1.103 273 F HN -0.199 nan 8.300 nan 0.000 0.569 274 K N 1.155 121.640 120.400 0.142 0.000 2.502 274 K HA 0.188 4.527 4.320 0.033 0.000 0.244 274 K C 0.333 176.978 176.600 0.074 0.000 1.249 274 K CA 0.092 56.453 56.287 0.122 0.000 1.193 274 K CB 0.168 32.747 32.500 0.131 0.000 1.674 274 K HN 0.164 nan 8.250 nan 0.000 0.302 275 V N -2.657 117.216 119.914 -0.067 0.000 3.252 275 V HA 0.230 4.369 4.120 0.033 0.000 0.320 275 V C 0.380 176.247 176.094 -0.379 0.000 1.459 275 V CA -0.228 62.002 62.300 -0.117 0.000 1.095 275 V CB -0.622 31.030 31.823 -0.285 0.000 0.997 275 V HN 0.284 nan 8.190 nan 0.000 0.469 276 F N 2.237 122.134 119.950 -0.090 0.000 2.664 276 F HA 0.368 4.914 4.527 0.032 0.000 0.303 276 F C 1.509 177.283 175.800 -0.044 0.000 1.092 276 F CA 0.228 58.153 58.000 -0.126 0.000 1.305 276 F CB 0.609 39.503 39.000 -0.177 0.000 1.054 276 F HN 0.387 nan 8.300 nan 0.000 0.565 277 D N -0.233 120.275 120.400 0.181 0.000 2.501 277 D HA 0.082 4.742 4.640 0.033 0.000 0.224 277 D C -0.086 176.363 176.300 0.248 0.000 1.202 277 D CA 0.014 54.122 54.000 0.180 0.000 0.829 277 D CB -0.401 40.498 40.800 0.165 0.000 1.023 277 D HN 0.175 nan 8.370 nan 0.000 0.499 278 F N -0.672 119.263 119.950 -0.026 0.000 2.662 278 F HA 0.755 5.302 4.527 0.033 0.000 0.312 278 F C -1.580 174.174 175.800 -0.077 0.000 1.113 278 F CA -1.485 56.495 58.000 -0.032 0.000 0.951 278 F CB 1.404 40.385 39.000 -0.033 0.000 1.344 278 F HN -0.193 nan 8.300 nan 0.000 0.462 279 E N 2.320 122.398 120.200 -0.203 0.000 2.246 279 E HA 0.559 4.928 4.350 0.033 0.000 0.266 279 E C -1.745 174.704 176.600 -0.252 0.000 0.880 279 E CA -0.752 55.461 56.400 -0.311 0.000 0.762 279 E CB 1.787 31.420 29.700 -0.111 0.000 1.180 279 E HN 0.840 nan 8.360 nan 0.000 0.416 280 L N 3.308 124.322 121.223 -0.347 0.000 2.397 280 L HA 0.248 4.607 4.340 0.033 0.000 0.271 280 L C 0.660 177.519 176.870 -0.017 0.000 1.148 280 L CA -0.353 54.381 54.840 -0.177 0.000 0.825 280 L CB 1.021 42.996 42.059 -0.140 0.000 1.117 280 L HN 0.632 nan 8.230 nan 0.000 0.456 281 S N 0.822 116.575 115.700 0.088 0.000 2.608 281 S HA 0.027 4.516 4.470 0.033 0.000 0.261 281 S C 1.210 175.832 174.600 0.036 0.000 1.314 281 S CA -0.110 58.130 58.200 0.067 0.000 0.992 281 S CB 1.454 64.707 63.200 0.089 0.000 0.935 281 S HN 0.660 nan 8.310 nan 0.000 0.564 282 S N -0.053 115.661 115.700 0.024 0.000 2.383 282 S HA -0.227 4.262 4.470 0.033 0.000 0.229 282 S C 1.955 176.566 174.600 0.018 0.000 1.030 282 S CA 1.809 60.019 58.200 0.017 0.000 1.002 282 S CB -0.756 62.450 63.200 0.011 0.000 0.829 282 S HN 0.824 nan 8.310 nan 0.000 0.467 283 Q N 0.142 119.955 119.800 0.020 0.000 2.079 283 Q HA -0.150 4.210 4.340 0.033 0.000 0.200 283 Q C 1.462 177.465 176.000 0.004 0.000 0.974 283 Q CA 1.822 57.632 55.803 0.012 0.000 0.840 283 Q CB -0.240 28.509 28.738 0.018 0.000 0.898 283 Q HN 0.511 nan 8.270 nan 0.000 0.430 284 D N 0.122 120.539 120.400 0.029 0.000 2.104 284 D HA -0.192 4.467 4.640 0.033 0.000 0.194 284 D C 1.950 178.227 176.300 -0.037 0.000 0.994 284 D CA 1.219 55.231 54.000 0.020 0.000 0.830 284 D CB -0.113 40.740 40.800 0.089 0.000 0.959 284 D HN 0.334 nan 8.370 nan 0.000 0.452 285 M N 0.475 120.084 119.600 0.015 0.000 2.086 285 M HA -0.102 4.398 4.480 0.033 0.000 0.261 285 M C 2.279 178.604 176.300 0.042 0.000 1.067 285 M CA 1.232 56.581 55.300 0.083 0.000 1.116 285 M CB -1.384 31.283 32.600 0.111 0.000 1.348 285 M HN -0.042 nan 8.290 nan 0.000 0.407 286 T N 0.444 114.997 114.554 -0.001 0.000 2.821 286 T HA -0.099 4.271 4.350 0.033 0.000 0.267 286 T C 1.828 176.456 174.700 -0.120 0.000 1.046 286 T CA 1.849 63.933 62.100 -0.027 0.000 1.139 286 T CB -0.292 68.568 68.868 -0.014 0.000 0.871 286 T HN 0.413 nan 8.240 nan 0.000 0.454 287 T N 2.407 116.860 114.554 -0.169 0.000 2.746 287 T HA 0.047 4.417 4.350 0.033 0.000 0.267 287 T C 1.980 176.245 174.700 -0.724 0.000 1.039 287 T CA 0.856 62.765 62.100 -0.318 0.000 1.142 287 T CB -0.436 68.321 68.868 -0.185 0.000 0.866 287 T HN 0.244 nan 8.240 nan 0.000 0.444 288 L N 0.417 121.269 121.223 -0.618 0.000 2.046 288 L HA -0.040 4.320 4.340 0.033 0.000 0.208 288 L C 2.426 178.964 176.870 -0.553 0.000 1.077 288 L CA 1.058 55.403 54.840 -0.824 0.000 0.747 288 L CB -0.586 40.819 42.059 -1.090 0.000 0.896 288 L HN 0.246 nan 8.230 nan 0.000 0.432 289 L N -0.423 120.681 121.223 -0.198 0.000 2.191 289 L HA -0.191 4.168 4.340 0.033 0.000 0.212 289 L C 2.739 179.590 176.870 -0.032 0.000 1.103 289 L CA 1.367 56.234 54.840 0.045 0.000 0.769 289 L CB -0.571 41.553 42.059 0.107 0.000 0.908 289 L HN 0.401 nan 8.230 nan 0.000 0.438 290 S N -1.292 114.296 115.700 -0.186 0.000 2.507 290 S HA -0.151 4.338 4.470 0.033 0.000 0.235 290 S C 1.570 176.223 174.600 0.089 0.000 0.988 290 S CA 0.481 58.636 58.200 -0.076 0.000 0.944 290 S CB -0.451 62.688 63.200 -0.102 0.000 0.762 290 S HN 0.390 nan 8.310 nan 0.000 0.526 291 Y N 2.012 122.375 120.300 0.104 0.000 2.529 291 Y HA 0.370 4.939 4.550 0.032 0.000 0.290 291 Y C 0.956 177.004 175.900 0.248 0.000 1.177 291 Y CA -1.633 56.572 58.100 0.175 0.000 1.305 291 Y CB -1.604 36.989 38.460 0.221 0.000 1.047 291 Y HN 0.335 nan 8.280 nan 0.000 0.522 292 N N 1.598 120.488 118.700 0.317 0.000 2.357 292 N HA -0.072 4.688 4.740 0.033 0.000 0.257 292 N C 0.672 176.317 175.510 0.225 0.000 1.250 292 N CA 0.453 53.673 53.050 0.282 0.000 0.862 292 N CB 0.493 39.091 38.487 0.184 0.000 1.066 292 N HN -0.010 nan 8.380 nan 0.000 0.468 293 R N 2.094 122.738 120.500 0.240 0.000 2.566 293 R HA 0.183 4.542 4.340 0.033 0.000 0.388 293 R C -0.424 175.993 176.300 0.197 0.000 0.989 293 R CA -0.386 55.808 56.100 0.157 0.000 1.164 293 R CB -0.673 29.651 30.300 0.040 0.000 1.459 293 R HN 0.671 nan 8.270 nan 0.000 0.553 294 N N 0.634 119.458 118.700 0.208 0.000 2.727 294 N HA -0.223 4.536 4.740 0.033 0.000 0.249 294 N C -0.864 174.787 175.510 0.236 0.000 1.048 294 N CA 0.857 54.008 53.050 0.168 0.000 0.714 294 N CB -1.262 37.291 38.487 0.111 0.000 0.959 294 N HN 0.368 nan 8.380 nan 0.000 0.544 295 W N 1.592 122.978 121.300 0.144 0.000 2.308 295 W HA 0.385 5.066 4.660 0.035 0.000 0.311 295 W C 0.334 177.001 176.519 0.246 0.000 1.088 295 W CA -0.836 56.617 57.345 0.181 0.000 1.309 295 W CB 0.487 30.065 29.460 0.196 0.000 1.229 295 W HN -0.006 nan 8.180 nan 0.000 0.427 296 R N 5.260 125.589 120.500 -0.285 0.000 2.265 296 R HA 0.243 4.602 4.340 0.033 0.000 0.328 296 R C 0.978 176.994 176.300 -0.472 0.000 0.969 296 R CA -0.141 55.773 56.100 -0.311 0.000 0.832 296 R CB 1.277 31.434 30.300 -0.239 0.000 1.139 296 R HN 0.602 nan 8.270 nan 0.000 0.457 297 V N 0.853 120.548 119.914 -0.366 0.000 2.951 297 V HA 0.118 4.257 4.120 0.033 0.000 0.255 297 V C 0.535 176.875 176.094 0.410 0.000 1.088 297 V CA 0.371 62.609 62.300 -0.104 0.000 1.109 297 V CB 0.253 32.008 31.823 -0.114 0.000 0.724 297 V HN 0.569 nan 8.190 nan 0.000 0.471 298 C N 2.386 121.923 119.300 0.394 0.000 2.225 298 C HA 0.896 5.376 4.460 0.033 0.000 0.323 298 C C 0.489 175.736 174.990 0.428 0.000 1.164 298 C CA 0.209 59.572 59.018 0.575 0.000 1.565 298 C CB -1.107 27.109 27.740 0.794 0.000 2.124 298 C HN 0.876 nan 8.230 nan 0.000 0.461 299 A N 3.955 126.903 122.820 0.213 0.000 2.610 299 A HA 0.895 5.234 4.320 0.033 0.000 0.291 299 A C -1.952 175.599 177.584 -0.056 0.000 1.086 299 A CA -0.443 51.741 52.037 0.245 0.000 0.677 299 A CB 1.235 20.361 19.000 0.210 0.000 1.278 299 A HN 0.731 nan 8.150 nan 0.000 0.414 300 L N 1.177 122.426 121.223 0.044 0.000 2.661 300 L HA 0.427 4.787 4.340 0.033 0.000 0.263 300 L C 0.184 176.950 176.870 -0.173 0.000 0.956 300 L CA -0.448 54.285 54.840 -0.178 0.000 0.918 300 L CB 1.611 43.542 42.059 -0.214 0.000 1.280 300 L HN 0.849 nan 8.230 nan 0.000 0.416 301 L N 3.034 124.136 121.223 -0.202 0.000 2.043 301 L HA -0.128 4.232 4.340 0.033 0.000 0.212 301 L C 2.248 178.983 176.870 -0.225 0.000 1.075 301 L CA 2.530 57.249 54.840 -0.203 0.000 0.752 301 L CB -0.211 41.758 42.059 -0.149 0.000 0.891 301 L HN 0.918 nan 8.230 nan 0.000 0.432 302 S N -2.764 112.813 115.700 -0.204 0.000 2.469 302 S HA -0.184 4.305 4.470 0.033 0.000 0.238 302 S C 1.737 176.222 174.600 -0.192 0.000 0.998 302 S CA 1.102 59.193 58.200 -0.181 0.000 0.957 302 S CB -1.274 61.821 63.200 -0.175 0.000 0.764 302 S HN 0.539 nan 8.310 nan 0.000 0.514 303 C N 2.214 121.382 119.300 -0.219 0.000 2.906 303 C HA 0.288 4.768 4.460 0.033 0.000 0.274 303 C C 2.697 177.438 174.990 -0.415 0.000 1.257 303 C CA 0.184 59.096 59.018 -0.177 0.000 1.695 303 C CB -1.169 26.587 27.740 0.025 0.000 1.958 303 C HN 0.838 nan 8.230 nan 0.000 0.619 304 T N -2.041 112.088 114.554 -0.708 0.000 3.007 304 T HA -0.081 4.289 4.350 0.033 0.000 0.270 304 T C 1.434 175.901 174.700 -0.390 0.000 1.107 304 T CA 1.519 63.025 62.100 -0.991 0.000 1.118 304 T CB -0.248 68.226 68.868 -0.656 0.000 0.889 304 T HN 0.383 nan 8.240 nan 0.000 0.506 305 S N 0.053 115.630 115.700 -0.206 0.000 2.556 305 S HA 0.122 4.611 4.470 0.033 0.000 0.216 305 S C 0.532 175.121 174.600 -0.018 0.000 0.970 305 S CA -0.597 57.547 58.200 -0.093 0.000 0.912 305 S CB -0.368 62.779 63.200 -0.089 0.000 0.790 305 S HN 0.666 nan 8.310 nan 0.000 0.504 306 H N 2.379 121.410 119.070 -0.066 0.000 2.897 306 H HA 0.166 4.739 4.556 0.028 0.000 0.347 306 H C 1.454 176.800 175.328 0.029 0.000 1.068 306 H CA 1.211 57.260 56.048 0.003 0.000 1.426 306 H CB 0.748 30.550 29.762 0.067 0.000 1.410 306 H HN 0.198 nan 8.280 nan 0.000 0.597 307 K N 3.721 124.085 120.400 -0.060 0.000 2.211 307 K HA -0.114 4.226 4.320 0.033 0.000 0.204 307 K C 1.028 177.731 176.600 0.172 0.000 1.047 307 K CA 1.921 58.229 56.287 0.036 0.000 0.935 307 K CB 0.063 32.525 32.500 -0.064 0.000 0.728 307 K HN 0.708 nan 8.250 nan 0.000 0.452 308 D N -1.777 118.873 120.400 0.417 0.000 2.402 308 D HA 0.102 4.762 4.640 0.033 0.000 0.216 308 D C -0.516 175.799 176.300 0.025 0.000 1.128 308 D CA -0.482 53.606 54.000 0.147 0.000 0.833 308 D CB -0.320 40.526 40.800 0.076 0.000 0.971 308 D HN 0.513 nan 8.370 nan 0.000 0.503 309 Y N 3.592 123.890 120.300 -0.004 0.000 2.721 309 Y HA 0.018 4.585 4.550 0.029 0.000 0.329 309 Y C -1.210 174.573 175.900 -0.196 0.000 1.211 309 Y CA -1.003 57.022 58.100 -0.126 0.000 1.512 309 Y CB 1.009 39.435 38.460 -0.056 0.000 1.249 309 Y HN -0.065 nan 8.280 nan 0.000 0.549 310 P HA -0.010 nan 4.420 nan 0.000 0.235 310 P C -0.722 176.324 177.300 -0.424 0.000 1.177 310 P CA 0.735 63.446 63.100 -0.649 0.000 0.785 310 P CB 0.301 31.514 31.700 -0.811 0.000 0.885 311 F N -0.077 119.740 119.950 -0.221 0.000 2.497 311 F HA 0.704 5.254 4.527 0.039 0.000 0.331 311 F C 1.388 177.288 175.800 0.167 0.000 1.060 311 F CA -0.843 57.156 58.000 -0.001 0.000 0.989 311 F CB -0.084 38.927 39.000 0.018 0.000 1.245 311 F HN 0.042 nan 8.300 nan 0.000 0.486 312 H N 0.000 119.277 119.070 0.345 0.000 2.539 312 H HA 0.000 4.576 4.556 0.033 0.000 0.296 312 H CA 0.000 nan 56.048 nan 0.000 1.023 312 H CB 0.000 nan 29.762 nan 0.000 1.292 312 H HN 0.000 nan 8.280 nan 0.000 0.496