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 1ll4_1_A DATA FIRST_RESID 36 DATA SEQUENCE GGFRSVVYFV NWAIYGRGHN PQDLKADQFT HILYAFANIR PSGEVYLSDT DATA SEQUENCE WADTDKHYPG DKWDEPGNNV YGCIKQMYLL KKNNRNLKTL LSIGGWTYSP DATA SEQUENCE NFKTPASTEE GRKKFADTSL KLMKDLGFDG IDIDWEYPED EKQANDFVLL DATA SEQUENCE LKACREALDA YSAKHPNGKK FLLTIASPAG PQNYNKLKLA EMDKYLDFWN DATA SEQUENCE LMAYDFSGSW DKVSGHMSNV FPSTTKPEST PFSSDKAVKD YIKAGVPANK DATA SEQUENCE IVLGMPLYGR AFASTDGIGT SFNGVGGGSW ENGVWDYKDM PQQGAQVTEL DATA SEQUENCE EDIAASYSYD KNKRYLISYD TVKIAGKKAE YITKNGMGGG MWWESSSDKT DATA SEQUENCE GNESLVGTVV NGLGGTGKLE QRENELSYPE SVYDNLKNGM PS 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 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 36 G C 0.000 174.802 174.900 -0.164 0.000 0.946 36 G CA 0.000 45.050 45.100 -0.083 0.000 0.502 37 G N -1.206 107.501 108.800 -0.154 0.000 2.510 37 G HA2 0.608 4.568 3.960 -0.001 0.000 0.280 37 G HA3 0.608 4.568 3.960 -0.001 0.000 0.280 37 G C -0.408 174.346 174.900 -0.244 0.000 1.386 37 G CA -0.874 44.066 45.100 -0.268 0.000 1.047 37 G HN 0.483 nan 8.290 nan 0.000 0.527 38 F N -0.500 119.457 119.950 0.012 0.000 2.380 38 F HA 0.466 4.993 4.527 -0.001 0.000 0.325 38 F C 1.292 177.104 175.800 0.021 0.000 1.136 38 F CA -0.292 57.714 58.000 0.010 0.000 1.171 38 F CB 1.030 40.045 39.000 0.025 0.000 1.230 38 F HN 0.049 nan 8.300 nan 0.000 0.554 39 R N 0.291 120.919 120.500 0.213 0.000 2.536 39 R HA 0.499 4.839 4.340 -0.001 0.000 0.279 39 R C -0.780 175.656 176.300 0.227 0.000 1.001 39 R CA -0.700 55.486 56.100 0.143 0.000 1.027 39 R CB 1.684 31.917 30.300 -0.112 0.000 1.096 39 R HN 0.558 nan 8.270 nan 0.000 0.502 40 S N 1.773 117.676 115.700 0.339 0.000 2.524 40 S HA 0.283 4.752 4.470 -0.001 0.000 0.227 40 S C -1.122 173.895 174.600 0.695 0.000 1.304 40 S CA -0.652 57.892 58.200 0.573 0.000 1.185 40 S CB 0.685 64.145 63.200 0.434 0.000 1.104 40 S HN 0.269 nan 8.310 nan 0.000 0.475 41 V N 4.881 125.171 119.914 0.626 0.000 2.398 41 V HA 0.679 4.799 4.120 -0.001 0.000 0.286 41 V C 0.071 176.466 176.094 0.501 0.000 1.026 41 V CA -0.571 62.016 62.300 0.479 0.000 0.868 41 V CB 1.471 33.511 31.823 0.362 0.000 0.982 41 V HN 0.606 nan 8.190 nan 0.000 0.443 42 V N 5.324 125.302 119.914 0.108 0.000 2.914 42 V HA 0.605 4.724 4.120 -0.001 0.000 0.314 42 V C -1.464 174.564 176.094 -0.108 0.000 1.084 42 V CA -0.621 61.699 62.300 0.034 0.000 0.963 42 V CB 2.515 33.988 31.823 -0.584 0.000 1.025 42 V HN 0.747 nan 8.190 nan 0.000 0.432 43 Y N 3.992 124.270 120.300 -0.037 0.000 2.342 43 Y HA 0.535 5.085 4.550 -0.001 0.000 0.334 43 Y C -0.377 175.327 175.900 -0.327 0.000 1.067 43 Y CA -0.267 57.731 58.100 -0.169 0.000 1.128 43 Y CB 1.642 39.952 38.460 -0.251 0.000 1.200 43 Y HN 0.590 nan 8.280 nan 0.000 0.464 44 F N 3.479 123.272 119.950 -0.261 0.000 2.467 44 F HA 0.653 5.180 4.527 -0.001 0.000 0.336 44 F C -1.297 174.167 175.800 -0.560 0.000 1.123 44 F CA -1.016 56.800 58.000 -0.306 0.000 0.964 44 F CB 0.894 39.826 39.000 -0.113 0.000 1.136 44 F HN 0.192 nan 8.300 nan 0.000 0.447 45 V N 7.813 126.973 119.914 -1.258 0.000 2.357 45 V HA 0.148 4.268 4.120 -0.001 0.000 0.284 45 V C 0.962 176.338 176.094 -1.197 0.000 1.018 45 V CA -0.487 60.978 62.300 -1.392 0.000 0.841 45 V CB 1.099 31.823 31.823 -1.830 0.000 0.991 45 V HN 0.961 nan 8.190 nan 0.000 0.437 46 N N 4.716 122.942 118.700 -0.790 0.000 2.271 46 N HA -0.277 4.463 4.740 -0.001 0.000 0.192 46 N C 1.463 176.993 175.510 0.034 0.000 0.906 46 N CA 3.004 55.901 53.050 -0.255 0.000 0.920 46 N CB -0.276 38.244 38.487 0.055 0.000 1.064 46 N HN 0.931 nan 8.380 nan 0.000 0.752 47 W N -0.196 121.083 121.300 -0.035 0.000 3.077 47 W HA 0.516 5.176 4.660 -0.001 0.000 0.245 47 W C 1.910 178.412 176.519 -0.029 0.000 1.316 47 W CA 0.344 57.767 57.345 0.131 0.000 1.537 47 W CB -0.595 28.934 29.460 0.115 0.000 1.131 47 W HN 0.099 nan 8.180 nan 0.000 0.695 48 A N 2.154 124.728 122.820 -0.410 0.000 2.119 48 A HA -0.082 4.238 4.320 -0.001 0.000 0.217 48 A C 1.927 179.399 177.584 -0.186 0.000 1.153 48 A CA 1.391 53.176 52.037 -0.421 0.000 0.692 48 A CB -1.033 17.555 19.000 -0.686 0.000 0.799 48 A HN 0.700 nan 8.150 nan 0.000 0.458 49 I N -4.406 116.069 120.570 -0.159 0.000 3.176 49 I HA -0.039 4.130 4.170 -0.001 0.000 0.275 49 I C 1.574 177.566 176.117 -0.209 0.000 1.298 49 I CA 0.724 61.943 61.300 -0.136 0.000 1.445 49 I CB -0.297 37.617 38.000 -0.144 0.000 1.075 49 I HN 0.236 nan 8.210 nan 0.000 0.482 50 Y N 1.783 122.143 120.300 0.099 0.000 3.098 50 Y HA 0.426 4.975 4.550 -0.001 0.000 0.204 50 Y C 2.613 178.538 175.900 0.042 0.000 0.896 50 Y CA 0.940 59.102 58.100 0.103 0.000 1.051 50 Y CB -1.307 37.225 38.460 0.119 0.000 1.077 50 Y HN -0.109 nan 8.280 nan 0.000 0.463 51 G N -0.039 108.876 108.800 0.192 0.000 2.450 51 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.220 51 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.220 51 G C 1.538 176.401 174.900 -0.061 0.000 1.130 51 G CA 0.835 46.001 45.100 0.110 0.000 0.760 51 G HN 0.302 nan 8.290 nan 0.000 0.557 52 R N -0.285 119.969 120.500 -0.411 0.000 2.189 52 R HA 0.159 4.499 4.340 -0.001 0.000 0.218 52 R C 1.970 178.278 176.300 0.015 0.000 1.074 52 R CA 0.516 56.404 56.100 -0.353 0.000 0.991 52 R CB -0.108 29.872 30.300 -0.533 0.000 0.883 52 R HN 0.382 nan 8.270 nan 0.000 0.457 53 G N 1.167 109.994 108.800 0.046 0.000 2.179 53 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.257 53 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.257 53 G C -0.398 174.582 174.900 0.134 0.000 1.010 53 G CA 0.607 45.772 45.100 0.107 0.000 0.736 53 G HN 0.519 nan 8.290 nan 0.000 0.513 54 H N 0.564 119.620 119.070 -0.023 0.000 2.519 54 H HA 0.650 5.206 4.556 -0.001 0.000 0.316 54 H C 0.377 175.789 175.328 0.139 0.000 1.065 54 H CA -0.451 55.602 56.048 0.009 0.000 1.264 54 H CB 0.474 30.167 29.762 -0.115 0.000 1.413 54 H HN 0.371 nan 8.280 nan 0.000 0.465 55 N N 4.856 123.522 118.700 -0.057 0.000 2.402 55 N HA 0.239 4.979 4.740 -0.001 0.000 0.294 55 N C -2.035 173.262 175.510 -0.354 0.000 1.203 55 N CA -1.729 51.272 53.050 -0.081 0.000 0.838 55 N CB 1.701 40.106 38.487 -0.136 0.000 1.306 55 N HN 0.380 nan 8.380 nan 0.000 0.510 56 P HA -0.135 nan 4.420 nan 0.000 0.219 56 P C 0.562 177.594 177.300 -0.447 0.000 1.146 56 P CA 1.282 63.912 63.100 -0.784 0.000 0.808 56 P CB 0.273 31.432 31.700 -0.901 0.000 0.779 57 Q N 0.113 119.666 119.800 -0.412 0.000 2.181 57 Q HA -0.135 4.205 4.340 -0.001 0.000 0.205 57 Q C 0.763 176.663 176.000 -0.166 0.000 0.980 57 Q CA 1.337 56.972 55.803 -0.280 0.000 0.862 57 Q CB -0.882 27.691 28.738 -0.275 0.000 0.905 57 Q HN 0.486 nan 8.270 nan 0.000 0.429 58 D N -0.411 119.903 120.400 -0.144 0.000 3.071 58 D HA 0.118 4.758 4.640 -0.001 0.000 0.259 58 D C -0.676 175.665 176.300 0.068 0.000 1.331 58 D CA -0.204 53.784 54.000 -0.020 0.000 0.861 58 D CB 0.229 41.055 40.800 0.043 0.000 1.059 58 D HN 0.044 nan 8.370 nan 0.000 0.486 59 L N 1.220 122.462 121.223 0.031 0.000 2.307 59 L HA 0.239 4.578 4.340 -0.001 0.000 0.284 59 L C 0.264 177.214 176.870 0.133 0.000 1.023 59 L CA -1.060 53.865 54.840 0.142 0.000 0.810 59 L CB 1.881 43.976 42.059 0.059 0.000 1.231 59 L HN -0.092 nan 8.230 nan 0.000 0.423 60 K N 3.553 124.061 120.400 0.180 0.000 2.121 60 K HA 0.311 4.630 4.320 -0.001 0.000 0.235 60 K C 1.030 177.695 176.600 0.108 0.000 1.200 60 K CA 0.529 56.858 56.287 0.071 0.000 1.115 60 K CB 0.044 32.541 32.500 -0.005 0.000 1.474 60 K HN 0.650 nan 8.250 nan 0.000 0.295 61 A N 2.874 125.766 122.820 0.120 0.000 2.024 61 A HA -0.196 4.123 4.320 -0.001 0.000 0.220 61 A C 1.606 179.235 177.584 0.075 0.000 1.164 61 A CA 1.871 53.998 52.037 0.151 0.000 0.643 61 A CB -0.520 18.507 19.000 0.044 0.000 0.806 61 A HN 0.890 nan 8.150 nan 0.000 0.451 62 D N -0.713 119.681 120.400 -0.011 0.000 2.348 62 D HA -0.188 4.452 4.640 -0.001 0.000 0.216 62 D C 1.621 177.855 176.300 -0.110 0.000 0.970 62 D CA 1.174 55.146 54.000 -0.048 0.000 0.889 62 D CB -0.397 40.371 40.800 -0.052 0.000 0.912 62 D HN 0.676 nan 8.370 nan 0.000 0.524 63 Q N -1.073 118.590 119.800 -0.230 0.000 2.424 63 Q HA 0.094 4.433 4.340 -0.001 0.000 0.204 63 Q C -0.336 175.312 176.000 -0.585 0.000 0.933 63 Q CA 0.157 55.669 55.803 -0.485 0.000 0.929 63 Q CB 0.234 28.531 28.738 -0.735 0.000 1.037 63 Q HN 0.166 nan 8.270 nan 0.000 0.511 64 F N -1.879 118.064 119.950 -0.010 0.000 2.618 64 F HA 0.282 4.809 4.527 -0.001 0.000 0.332 64 F C 1.163 176.954 175.800 -0.014 0.000 1.061 64 F CA -0.562 57.456 58.000 0.030 0.000 0.974 64 F CB 1.790 40.821 39.000 0.051 0.000 1.310 64 F HN -0.141 nan 8.300 nan 0.000 0.491 65 T N -4.192 110.479 114.554 0.195 0.000 2.955 65 T HA 0.252 4.602 4.350 -0.001 0.000 0.251 65 T C -0.188 174.283 174.700 -0.382 0.000 1.002 65 T CA 0.208 62.219 62.100 -0.148 0.000 0.970 65 T CB -0.022 68.704 68.868 -0.237 0.000 1.091 65 T HN 0.483 nan 8.240 nan 0.000 0.495 66 H N 1.043 120.244 119.070 0.219 0.000 3.018 66 H HA 0.440 4.996 4.556 -0.001 0.000 0.334 66 H C -1.150 174.211 175.328 0.054 0.000 0.983 66 H CA -0.936 55.215 56.048 0.171 0.000 1.363 66 H CB 1.513 31.433 29.762 0.263 0.000 1.668 66 H HN 0.179 nan 8.280 nan 0.000 0.513 67 I N 4.185 124.818 120.570 0.106 0.000 2.359 67 I HA 0.192 4.361 4.170 -0.001 0.000 0.294 67 I C -0.020 176.112 176.117 0.026 0.000 0.987 67 I CA -0.742 60.546 61.300 -0.021 0.000 1.225 67 I CB 1.339 39.319 38.000 -0.033 0.000 1.366 67 I HN 0.291 nan 8.210 nan 0.000 0.466 68 L N 7.219 128.368 121.223 -0.124 0.000 2.325 68 L HA 0.352 4.692 4.340 -0.001 0.000 0.281 68 L C -0.663 176.197 176.870 -0.018 0.000 1.004 68 L CA -0.515 54.225 54.840 -0.167 0.000 0.823 68 L CB 1.331 43.015 42.059 -0.625 0.000 1.236 68 L HN 0.346 nan 8.230 nan 0.000 0.415 69 Y N 3.501 123.779 120.300 -0.035 0.000 2.367 69 Y HA 0.700 5.250 4.550 -0.001 0.000 0.342 69 Y C -0.038 175.836 175.900 -0.044 0.000 0.979 69 Y CA -0.562 57.555 58.100 0.029 0.000 1.161 69 Y CB 1.077 39.634 38.460 0.160 0.000 1.155 69 Y HN 0.664 nan 8.280 nan 0.000 0.503 70 A N 6.186 128.767 122.820 -0.398 0.000 2.350 70 A HA 0.789 5.108 4.320 -0.001 0.000 0.324 70 A C -1.834 175.467 177.584 -0.471 0.000 1.118 70 A CA -0.427 51.210 52.037 -0.667 0.000 0.783 70 A CB 0.631 18.835 19.000 -1.328 0.000 1.236 70 A HN 0.639 nan 8.150 nan 0.000 0.457 71 F N 0.189 120.258 119.950 0.198 0.000 2.620 71 F HA 0.747 5.274 4.527 -0.001 0.000 0.320 71 F C 0.509 176.463 175.800 0.258 0.000 1.069 71 F CA -0.398 57.771 58.000 0.282 0.000 0.953 71 F CB 2.342 41.556 39.000 0.356 0.000 1.322 71 F HN 0.750 nan 8.300 nan 0.000 0.479 72 A N 1.793 124.886 122.820 0.454 0.000 2.340 72 A HA 0.653 4.973 4.320 -0.001 0.000 0.331 72 A C -0.821 176.736 177.584 -0.046 0.000 1.140 72 A CA -0.560 51.556 52.037 0.132 0.000 0.801 72 A CB 1.045 20.070 19.000 0.042 0.000 1.234 72 A HN 0.656 nan 8.150 nan 0.000 0.469 73 N N -0.209 118.162 118.700 -0.549 0.000 2.483 73 N HA 0.738 5.478 4.740 -0.001 0.000 0.285 73 N C -1.189 173.806 175.510 -0.859 0.000 1.210 73 N CA -0.399 52.068 53.050 -0.972 0.000 0.931 73 N CB 1.031 38.536 38.487 -1.636 0.000 1.220 73 N HN 0.446 nan 8.380 nan 0.000 0.542 74 I N 0.142 120.344 120.570 -0.614 0.000 2.689 74 I HA 0.484 4.654 4.170 -0.001 0.000 0.299 74 I C 0.373 176.463 176.117 -0.045 0.000 1.059 74 I CA -0.592 60.536 61.300 -0.287 0.000 1.055 74 I CB 1.777 39.567 38.000 -0.350 0.000 1.243 74 I HN 0.286 nan 8.210 nan 0.000 0.425 75 R N 3.854 124.398 120.500 0.073 0.000 2.643 75 R HA 0.442 4.781 4.340 -0.001 0.000 0.272 75 R C -1.833 174.444 176.300 -0.039 0.000 0.995 75 R CA -1.577 54.541 56.100 0.031 0.000 1.032 75 R CB 0.653 30.934 30.300 -0.032 0.000 1.126 75 R HN 0.275 nan 8.270 nan 0.000 0.505 76 P HA -0.237 nan 4.420 nan 0.000 0.217 76 P C 1.023 178.302 177.300 -0.036 0.000 1.148 76 P CA 1.618 64.685 63.100 -0.055 0.000 0.834 76 P CB 0.163 31.831 31.700 -0.053 0.000 0.783 77 S N -2.172 113.510 115.700 -0.030 0.000 2.419 77 S HA -0.011 4.459 4.470 -0.001 0.000 0.233 77 S C 1.853 176.460 174.600 0.011 0.000 1.016 77 S CA 1.247 59.438 58.200 -0.015 0.000 0.974 77 S CB -1.278 61.907 63.200 -0.026 0.000 0.786 77 S HN 0.332 nan 8.310 nan 0.000 0.492 78 G N 0.605 109.420 108.800 0.025 0.000 2.211 78 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.201 78 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.201 78 G C -0.202 174.729 174.900 0.051 0.000 0.997 78 G CA 0.009 45.169 45.100 0.099 0.000 0.652 78 G HN 0.595 nan 8.290 nan 0.000 0.500 79 E N 1.156 121.356 120.200 -0.000 0.000 2.299 79 E HA 0.401 4.750 4.350 -0.001 0.000 0.272 79 E C 0.232 176.820 176.600 -0.021 0.000 1.043 79 E CA -0.248 56.135 56.400 -0.028 0.000 0.895 79 E CB 0.750 30.438 29.700 -0.020 0.000 1.011 79 E HN 0.128 nan 8.360 nan 0.000 0.432 80 V N 6.415 126.235 119.914 -0.158 0.000 2.546 80 V HA 0.258 4.377 4.120 -0.001 0.000 0.284 80 V C -0.421 175.666 176.094 -0.012 0.000 1.050 80 V CA -0.138 62.022 62.300 -0.233 0.000 0.981 80 V CB 0.239 31.752 31.823 -0.516 0.000 0.990 80 V HN 0.594 nan 8.190 nan 0.000 0.474 81 Y N 2.475 122.685 120.300 -0.150 0.000 2.597 81 Y HA 0.716 5.265 4.550 -0.001 0.000 0.340 81 Y C -1.025 174.859 175.900 -0.026 0.000 1.097 81 Y CA -1.672 56.380 58.100 -0.080 0.000 1.037 81 Y CB 1.246 39.655 38.460 -0.084 0.000 1.305 81 Y HN 0.367 nan 8.280 nan 0.000 0.463 82 L N 2.920 124.238 121.223 0.158 0.000 2.410 82 L HA 0.178 4.518 4.340 -0.001 0.000 0.273 82 L C 0.874 177.834 176.870 0.151 0.000 1.144 82 L CA -0.148 54.778 54.840 0.143 0.000 0.863 82 L CB 1.196 43.377 42.059 0.204 0.000 1.140 82 L HN 0.943 nan 8.230 nan 0.000 0.463 83 S N 1.032 116.804 115.700 0.119 0.000 2.442 83 S HA -0.127 4.342 4.470 -0.001 0.000 0.236 83 S C 0.559 175.319 174.600 0.267 0.000 1.007 83 S CA 1.129 59.434 58.200 0.176 0.000 0.965 83 S CB -0.188 63.203 63.200 0.318 0.000 0.773 83 S HN 0.733 nan 8.310 nan 0.000 0.504 84 D N 0.096 120.676 120.400 0.299 0.000 2.826 84 D HA 0.083 4.723 4.640 -0.001 0.000 0.239 84 D C 0.912 177.414 176.300 0.336 0.000 1.329 84 D CA 0.084 54.289 54.000 0.341 0.000 0.854 84 D CB 0.199 41.245 40.800 0.411 0.000 1.494 84 D HN 0.110 nan 8.370 nan 0.000 0.540 85 T N -0.796 113.936 114.554 0.297 0.000 2.897 85 T HA -0.160 4.189 4.350 -0.001 0.000 0.271 85 T C 1.784 176.655 174.700 0.285 0.000 1.084 85 T CA 0.584 62.840 62.100 0.259 0.000 1.123 85 T CB -0.403 68.604 68.868 0.232 0.000 0.865 85 T HN 0.568 nan 8.240 nan 0.000 0.496 86 W N 2.034 123.446 121.300 0.186 0.000 2.352 86 W HA -0.119 4.541 4.660 -0.001 0.000 0.322 86 W C 2.589 179.202 176.519 0.157 0.000 1.208 86 W CA 1.414 58.864 57.345 0.176 0.000 1.286 86 W CB -0.686 28.906 29.460 0.220 0.000 1.167 86 W HN 0.412 nan 8.180 nan 0.000 0.469 87 A N 1.111 124.034 122.820 0.171 0.000 1.865 87 A HA -0.288 4.032 4.320 -0.001 0.000 0.217 87 A C 1.626 179.258 177.584 0.080 0.000 1.191 87 A CA 2.455 54.519 52.037 0.045 0.000 0.623 87 A CB -1.298 17.848 19.000 0.244 0.000 0.826 87 A HN 0.367 nan 8.150 nan 0.000 0.444 88 D N -0.782 119.740 120.400 0.204 0.000 2.087 88 D HA -0.111 4.528 4.640 -0.001 0.000 0.192 88 D C 2.011 178.297 176.300 -0.024 0.000 0.993 88 D CA 2.569 56.674 54.000 0.175 0.000 0.828 88 D CB -0.517 40.430 40.800 0.245 0.000 0.968 88 D HN 0.632 nan 8.370 nan 0.000 0.448 89 T N -3.896 110.642 114.554 -0.026 0.000 2.969 89 T HA 0.137 4.487 4.350 -0.001 0.000 0.258 89 T C 0.787 175.441 174.700 -0.076 0.000 0.962 89 T CA -0.268 61.770 62.100 -0.103 0.000 0.903 89 T CB 0.540 69.374 68.868 -0.056 0.000 1.177 89 T HN -0.167 nan 8.240 nan 0.000 0.511 90 D N 1.036 121.379 120.400 -0.095 0.000 2.470 90 D HA 0.175 4.815 4.640 -0.001 0.000 0.238 90 D C 0.690 176.797 176.300 -0.320 0.000 1.054 90 D CA 0.114 54.085 54.000 -0.049 0.000 0.896 90 D CB 0.135 41.038 40.800 0.172 0.000 1.118 90 D HN 0.397 nan 8.370 nan 0.000 0.497 91 K N 1.237 121.099 120.400 -0.896 0.000 2.524 91 K HA -0.068 4.251 4.320 -0.001 0.000 0.279 91 K C -0.735 175.454 176.600 -0.685 0.000 0.993 91 K CA 0.222 55.730 56.287 -1.298 0.000 1.030 91 K CB 0.249 31.802 32.500 -1.578 0.000 0.891 91 K HN -0.081 nan 8.250 nan 0.000 0.488 92 H N 2.834 121.439 119.070 -0.775 0.000 2.552 92 H HA 0.198 4.753 4.556 -0.001 0.000 0.311 92 H C -0.893 174.133 175.328 -0.503 0.000 1.071 92 H CA -0.216 55.387 56.048 -0.742 0.000 1.307 92 H CB 0.352 29.411 29.762 -1.171 0.000 1.416 92 H HN 0.438 nan 8.280 nan 0.000 0.464 93 Y N 3.067 123.253 120.300 -0.190 0.000 2.334 93 Y HA 0.225 4.775 4.550 -0.001 0.000 0.325 93 Y C -1.597 174.255 175.900 -0.080 0.000 1.308 93 Y CA -2.401 55.631 58.100 -0.114 0.000 1.389 93 Y CB 0.318 38.695 38.460 -0.138 0.000 1.328 93 Y HN 0.578 nan 8.280 nan 0.000 0.532 94 P HA -0.044 nan 4.420 nan 0.000 0.257 94 P C 0.353 177.678 177.300 0.041 0.000 1.162 94 P CA 2.196 65.345 63.100 0.081 0.000 0.762 94 P CB -0.052 31.693 31.700 0.076 0.000 0.753 95 G N 2.256 111.067 108.800 0.019 0.000 2.201 95 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.212 95 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.212 95 G C -0.387 174.498 174.900 -0.025 0.000 0.994 95 G CA -0.492 44.607 45.100 -0.003 0.000 0.644 95 G HN 0.502 nan 8.290 nan 0.000 0.508 96 D N 1.685 122.041 120.400 -0.074 0.000 2.373 96 D HA 0.443 5.083 4.640 -0.001 0.000 0.227 96 D C 0.437 176.635 176.300 -0.171 0.000 1.091 96 D CA -0.173 53.708 54.000 -0.199 0.000 0.840 96 D CB 1.125 41.575 40.800 -0.583 0.000 1.060 96 D HN 0.272 nan 8.370 nan 0.000 0.502 97 K N 1.560 121.922 120.400 -0.064 0.000 2.451 97 K HA -0.034 4.286 4.320 -0.001 0.000 0.280 97 K C 0.631 177.247 176.600 0.027 0.000 1.020 97 K CA -0.024 56.280 56.287 0.028 0.000 1.008 97 K CB 1.021 33.563 32.500 0.069 0.000 0.917 97 K HN 0.539 nan 8.250 nan 0.000 0.478 98 W N 2.514 123.878 121.300 0.105 0.000 2.379 98 W HA -0.204 4.455 4.660 -0.001 0.000 0.307 98 W C 1.707 178.261 176.519 0.059 0.000 1.200 98 W CA 1.523 58.897 57.345 0.049 0.000 1.297 98 W CB 0.017 29.395 29.460 -0.137 0.000 1.140 98 W HN 0.798 nan 8.180 nan 0.000 0.507 99 D N -0.100 120.490 120.400 0.318 0.000 1.971 99 D HA -0.187 4.452 4.640 -0.001 0.000 0.253 99 D C 0.064 176.466 176.300 0.171 0.000 1.019 99 D CA 1.134 55.257 54.000 0.205 0.000 0.947 99 D CB -1.323 39.565 40.800 0.146 0.000 1.256 99 D HN 0.172 nan 8.370 nan 0.000 0.493 100 E N 0.083 120.362 120.200 0.131 0.000 7.375 100 E HA -0.141 4.209 4.350 -0.001 0.000 0.453 100 E C -2.179 174.485 176.600 0.107 0.000 0.326 100 E CA -0.191 56.277 56.400 0.114 0.000 0.628 100 E CB -0.293 29.486 29.700 0.132 0.000 0.945 100 E HN 0.326 nan 8.360 nan 0.000 0.319 101 P HA 0.314 nan 4.420 nan 0.000 0.269 101 P C 0.402 177.739 177.300 0.062 0.000 1.215 101 P CA 0.894 64.031 63.100 0.062 0.000 0.780 101 P CB 0.949 32.675 31.700 0.043 0.000 0.898 102 G N 0.903 109.736 108.800 0.056 0.000 2.619 102 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.686 102 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.686 102 G C -0.965 173.976 174.900 0.069 0.000 1.256 102 G CA -0.771 44.357 45.100 0.046 0.000 0.826 102 G HN 0.794 nan 8.290 nan 0.000 0.619 103 N N 1.082 119.817 118.700 0.058 0.000 2.420 103 N HA 0.461 5.200 4.740 -0.001 0.000 0.249 103 N C -0.313 175.285 175.510 0.146 0.000 1.033 103 N CA -0.423 52.684 53.050 0.095 0.000 0.944 103 N CB 0.289 38.798 38.487 0.036 0.000 1.113 103 N HN 0.560 nan 8.380 nan 0.000 0.502 104 N N 1.608 120.399 118.700 0.152 0.000 2.335 104 N HA 0.412 5.151 4.740 -0.001 0.000 0.304 104 N C -1.028 174.256 175.510 -0.376 0.000 1.135 104 N CA -0.517 52.483 53.050 -0.082 0.000 0.817 104 N CB 1.865 40.237 38.487 -0.191 0.000 1.294 104 N HN 0.167 nan 8.380 nan 0.000 0.497 105 V N 0.037 119.442 119.914 -0.848 0.000 2.532 105 V HA 0.608 4.728 4.120 -0.001 0.000 0.295 105 V C -0.597 174.790 176.094 -1.178 0.000 1.041 105 V CA -0.415 61.268 62.300 -1.030 0.000 0.926 105 V CB 0.560 31.697 31.823 -1.142 0.000 0.992 105 V HN 0.613 nan 8.190 nan 0.000 0.457 106 Y N 1.559 121.599 120.300 -0.434 0.000 3.334 106 Y HA 0.813 5.362 4.550 -0.001 0.000 0.288 106 Y C 1.374 177.076 175.900 -0.330 0.000 1.847 106 Y CA 0.270 58.122 58.100 -0.413 0.000 0.836 106 Y CB -0.010 38.116 38.460 -0.557 0.000 1.351 106 Y HN 1.107 nan 8.280 nan 0.000 0.673 107 G N 0.061 108.804 108.800 -0.095 0.000 2.601 107 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.261 107 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.261 107 G C 0.623 175.535 174.900 0.020 0.000 1.289 107 G CA -0.146 44.894 45.100 -0.101 0.000 0.920 107 G HN 0.811 nan 8.290 nan 0.000 0.571 108 C N -0.579 118.710 119.300 -0.018 0.000 2.448 108 C HA 0.133 4.592 4.460 -0.001 0.000 0.280 108 C C 2.995 177.732 174.990 -0.423 0.000 1.398 108 C CA 1.163 60.072 59.018 -0.181 0.000 1.774 108 C CB -1.408 26.337 27.740 0.009 0.000 1.888 108 C HN 0.525 nan 8.230 nan 0.000 0.519 109 I N 1.506 121.812 120.570 -0.440 0.000 2.179 109 I HA -0.183 3.986 4.170 -0.001 0.000 0.242 109 I C 2.551 178.391 176.117 -0.461 0.000 1.088 109 I CA 1.629 62.598 61.300 -0.551 0.000 1.357 109 I CB -0.389 37.306 38.000 -0.508 0.000 1.051 109 I HN 0.270 nan 8.210 nan 0.000 0.409 110 K N -0.094 120.073 120.400 -0.388 0.000 2.057 110 K HA -0.235 4.085 4.320 -0.001 0.000 0.207 110 K C 2.119 178.568 176.600 -0.253 0.000 1.049 110 K CA 1.311 57.403 56.287 -0.324 0.000 0.931 110 K CB -0.010 32.294 32.500 -0.327 0.000 0.714 110 K HN 0.224 nan 8.250 nan 0.000 0.440 111 Q N 0.185 119.802 119.800 -0.305 0.000 2.124 111 Q HA -0.134 4.206 4.340 -0.001 0.000 0.202 111 Q C 2.050 177.834 176.000 -0.359 0.000 0.977 111 Q CA 1.547 57.132 55.803 -0.363 0.000 0.850 111 Q CB -0.177 28.242 28.738 -0.532 0.000 0.901 111 Q HN 0.465 nan 8.270 nan 0.000 0.429 112 M N -1.127 118.236 119.600 -0.395 0.000 2.254 112 M HA -0.150 4.330 4.480 -0.001 0.000 0.265 112 M C 1.899 178.022 176.300 -0.294 0.000 1.066 112 M CA 1.066 56.146 55.300 -0.366 0.000 1.123 112 M CB -0.229 32.115 32.600 -0.425 0.000 1.388 112 M HN 0.128 nan 8.290 nan 0.000 0.425 113 Y N 1.010 121.085 120.300 -0.375 0.000 2.242 113 Y HA -0.170 4.379 4.550 -0.001 0.000 0.291 113 Y C 1.787 177.561 175.900 -0.211 0.000 1.137 113 Y CA 1.555 59.476 58.100 -0.298 0.000 1.181 113 Y CB -0.146 38.113 38.460 -0.335 0.000 0.989 113 Y HN 0.084 nan 8.280 nan 0.000 0.527 114 L N -0.708 120.400 121.223 -0.191 0.000 2.093 114 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 114 L C 2.371 179.101 176.870 -0.233 0.000 1.085 114 L CA 0.984 55.707 54.840 -0.195 0.000 0.755 114 L CB -0.586 41.383 42.059 -0.149 0.000 0.904 114 L HN 0.272 nan 8.230 nan 0.000 0.435 115 L N -0.424 120.655 121.223 -0.239 0.000 2.046 115 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 115 L C 2.726 179.478 176.870 -0.196 0.000 1.077 115 L CA 1.323 56.043 54.840 -0.200 0.000 0.747 115 L CB -0.397 41.543 42.059 -0.197 0.000 0.896 115 L HN 0.221 nan 8.230 nan 0.000 0.432 116 K N 0.033 120.278 120.400 -0.259 0.000 2.057 116 K HA -0.194 4.125 4.320 -0.001 0.000 0.207 116 K C 2.152 178.578 176.600 -0.290 0.000 1.049 116 K CA 1.237 57.367 56.287 -0.262 0.000 0.931 116 K CB -0.058 32.248 32.500 -0.323 0.000 0.714 116 K HN 0.251 nan 8.250 nan 0.000 0.440 117 K N 0.642 120.802 120.400 -0.400 0.000 2.057 117 K HA -0.094 4.225 4.320 -0.001 0.000 0.207 117 K C 1.853 178.348 176.600 -0.175 0.000 1.049 117 K CA 1.237 57.343 56.287 -0.302 0.000 0.931 117 K CB -0.002 32.327 32.500 -0.286 0.000 0.714 117 K HN 0.137 nan 8.250 nan 0.000 0.440 118 N N 0.698 119.302 118.700 -0.159 0.000 2.250 118 N HA -0.064 4.676 4.740 -0.001 0.000 0.181 118 N C -0.013 175.443 175.510 -0.091 0.000 1.017 118 N CA 0.768 53.752 53.050 -0.109 0.000 0.866 118 N CB 0.053 38.481 38.487 -0.099 0.000 0.985 118 N HN 0.207 nan 8.380 nan 0.000 0.429 119 N N 1.524 120.166 118.700 -0.097 0.000 2.626 119 N HA 0.183 4.923 4.740 -0.001 0.000 0.242 119 N C 0.302 175.769 175.510 -0.071 0.000 1.005 119 N CA -0.304 52.706 53.050 -0.068 0.000 0.905 119 N CB 1.377 39.835 38.487 -0.048 0.000 1.128 119 N HN -0.042 nan 8.380 nan 0.000 0.512 120 R N 0.818 121.280 120.500 -0.063 0.000 2.280 120 R HA -0.030 4.310 4.340 -0.001 0.000 0.207 120 R C 0.904 177.180 176.300 -0.041 0.000 1.043 120 R CA 0.509 56.575 56.100 -0.057 0.000 1.006 120 R CB -0.375 29.895 30.300 -0.050 0.000 0.885 120 R HN 0.462 nan 8.270 nan 0.000 0.467 121 N N 0.421 119.098 118.700 -0.038 0.000 2.322 121 N HA -0.020 4.719 4.740 -0.001 0.000 0.194 121 N C -0.702 174.776 175.510 -0.053 0.000 1.126 121 N CA -0.011 53.016 53.050 -0.038 0.000 0.845 121 N CB 0.189 38.656 38.487 -0.033 0.000 0.976 121 N HN -0.037 nan 8.380 nan 0.000 0.475 122 L N 1.212 122.410 121.223 -0.040 0.000 2.255 122 L HA 0.408 4.748 4.340 -0.001 0.000 0.289 122 L C -0.438 176.430 176.870 -0.005 0.000 1.046 122 L CA -0.334 54.488 54.840 -0.030 0.000 0.816 122 L CB 0.477 42.527 42.059 -0.015 0.000 1.197 122 L HN -0.117 nan 8.230 nan 0.000 0.427 123 K N 1.980 122.393 120.400 0.022 0.000 2.090 123 K HA 0.750 5.069 4.320 -0.001 0.000 0.249 123 K C -0.325 176.396 176.600 0.203 0.000 0.995 123 K CA -0.444 55.938 56.287 0.159 0.000 0.914 123 K CB 1.379 34.064 32.500 0.308 0.000 1.057 123 K HN 0.697 nan 8.250 nan 0.000 0.462 124 T N -0.909 113.798 114.554 0.255 0.000 2.893 124 T HA 0.699 5.049 4.350 -0.001 0.000 0.293 124 T C -1.015 173.939 174.700 0.422 0.000 1.027 124 T CA -0.954 61.323 62.100 0.295 0.000 0.988 124 T CB 0.772 69.763 68.868 0.203 0.000 1.043 124 T HN 0.139 nan 8.240 nan 0.000 0.461 125 L N 1.950 123.350 121.223 0.294 0.000 2.388 125 L HA 0.556 4.895 4.340 -0.001 0.000 0.264 125 L C -0.448 176.226 176.870 -0.327 0.000 0.998 125 L CA -0.901 53.981 54.840 0.071 0.000 0.817 125 L CB 2.174 44.254 42.059 0.036 0.000 1.338 125 L HN 0.710 nan 8.230 nan 0.000 0.414 126 L N 1.491 122.193 121.223 -0.868 0.000 2.349 126 L HA 0.460 4.800 4.340 -0.001 0.000 0.275 126 L C -0.036 176.716 176.870 -0.198 0.000 1.115 126 L CA 0.084 54.401 54.840 -0.872 0.000 0.820 126 L CB 1.501 42.994 42.059 -0.943 0.000 1.135 126 L HN 0.679 nan 8.230 nan 0.000 0.445 127 S N 5.171 120.892 115.700 0.035 0.000 2.449 127 S HA 0.634 5.104 4.470 -0.001 0.000 0.310 127 S C -0.612 174.275 174.600 0.479 0.000 1.096 127 S CA -0.634 57.743 58.200 0.296 0.000 1.095 127 S CB 0.751 64.179 63.200 0.379 0.000 1.007 127 S HN 0.457 nan 8.310 nan 0.000 0.474 128 I N 4.582 125.452 120.570 0.499 0.000 2.406 128 I HA 0.715 4.885 4.170 -0.001 0.000 0.290 128 I C 0.875 177.312 176.117 0.534 0.000 0.999 128 I CA -0.252 61.313 61.300 0.442 0.000 1.124 128 I CB 1.381 39.580 38.000 0.331 0.000 1.289 128 I HN 0.931 nan 8.210 nan 0.000 0.441 129 G N 4.079 113.048 108.800 0.283 0.000 2.390 129 G HA2 0.392 4.351 3.960 -0.001 0.000 0.202 129 G HA3 0.392 4.351 3.960 -0.001 0.000 0.202 129 G C -0.077 174.460 174.900 -0.605 0.000 1.210 129 G CA 0.104 45.281 45.100 0.129 0.000 1.271 129 G HN 1.603 nan 8.290 nan 0.000 0.543 130 G N -2.087 106.229 108.800 -0.807 0.000 2.570 130 G HA2 0.170 4.130 3.960 -0.001 0.000 0.686 130 G HA3 0.170 4.130 3.960 -0.001 0.000 0.686 130 G C 0.640 175.238 174.900 -0.503 0.000 1.257 130 G CA 0.419 44.785 45.100 -1.224 0.000 0.846 130 G HN 1.905 nan 8.290 nan 0.000 0.627 131 W N 0.303 121.330 121.300 -0.455 0.000 2.335 131 W HA -0.172 4.488 4.660 -0.001 0.000 0.311 131 W C 2.176 178.538 176.519 -0.262 0.000 1.213 131 W CA 2.524 59.681 57.345 -0.314 0.000 1.274 131 W CB -0.552 28.754 29.460 -0.256 0.000 1.148 131 W HN 0.640 nan 8.180 nan 0.000 0.498 132 T N -0.008 114.296 114.554 -0.417 0.000 2.803 132 T HA -0.246 4.104 4.350 -0.001 0.000 0.269 132 T C 1.190 175.678 174.700 -0.353 0.000 1.052 132 T CA 1.806 63.642 62.100 -0.441 0.000 1.136 132 T CB -0.563 68.021 68.868 -0.473 0.000 0.864 132 T HN 0.322 nan 8.240 nan 0.000 0.467 133 Y N -0.153 119.948 120.300 -0.332 0.000 2.444 133 Y HA 0.238 4.787 4.550 -0.001 0.000 0.249 133 Y C 2.600 178.286 175.900 -0.356 0.000 1.134 133 Y CA -0.664 57.238 58.100 -0.330 0.000 1.261 133 Y CB 0.364 38.620 38.460 -0.340 0.000 1.143 133 Y HN 0.075 nan 8.280 nan 0.000 0.523 134 S N 1.256 116.853 115.700 -0.171 0.000 2.442 134 S HA -0.095 4.375 4.470 -0.001 0.000 0.236 134 S C -0.700 173.815 174.600 -0.142 0.000 1.007 134 S CA 0.776 58.954 58.200 -0.037 0.000 0.965 134 S CB -1.060 62.074 63.200 -0.111 0.000 0.773 134 S HN 0.439 nan 8.310 nan 0.000 0.504 135 P HA -0.163 nan 4.420 nan 0.000 0.217 135 P C 0.138 177.336 177.300 -0.169 0.000 1.151 135 P CA 1.179 64.176 63.100 -0.172 0.000 0.849 135 P CB -0.400 31.197 31.700 -0.172 0.000 0.787 136 N N -1.634 116.928 118.700 -0.229 0.000 3.131 136 N HA 0.115 4.855 4.740 -0.001 0.000 0.312 136 N C 0.048 175.273 175.510 -0.476 0.000 1.433 136 N CA -0.413 52.467 53.050 -0.283 0.000 1.141 136 N CB 0.025 38.366 38.487 -0.244 0.000 1.431 136 N HN 0.057 nan 8.380 nan 0.000 0.523 137 F N 1.501 121.102 119.950 -0.583 0.000 2.557 137 F HA 0.173 4.700 4.527 -0.001 0.000 0.278 137 F C 2.331 177.592 175.800 -0.898 0.000 1.051 137 F CA 0.200 57.632 58.000 -0.946 0.000 1.357 137 F CB 0.195 38.034 39.000 -1.936 0.000 1.104 137 F HN 0.092 nan 8.300 nan 0.000 0.654 138 K N -0.158 119.963 120.400 -0.464 0.000 2.074 138 K HA -0.174 4.146 4.320 -0.001 0.000 0.209 138 K C 1.575 178.126 176.600 -0.083 0.000 1.048 138 K CA 2.189 58.386 56.287 -0.150 0.000 0.926 138 K CB -1.373 31.171 32.500 0.073 0.000 0.713 138 K HN 0.195 nan 8.250 nan 0.000 0.444 139 T N 1.774 116.271 114.554 -0.096 0.000 2.701 139 T HA -0.066 4.284 4.350 -0.001 0.000 0.263 139 T C -0.804 173.864 174.700 -0.052 0.000 1.040 139 T CA 1.256 63.322 62.100 -0.057 0.000 1.147 139 T CB -1.114 67.718 68.868 -0.060 0.000 0.865 139 T HN 0.295 nan 8.240 nan 0.000 0.426 140 P HA -0.007 nan 4.420 nan 0.000 0.217 140 P C 1.509 178.791 177.300 -0.029 0.000 1.150 140 P CA 1.407 64.489 63.100 -0.030 0.000 0.832 140 P CB -0.230 31.468 31.700 -0.003 0.000 0.787 141 A N 0.809 123.580 122.820 -0.082 0.000 2.070 141 A HA -0.127 4.193 4.320 -0.001 0.000 0.220 141 A C 2.326 179.930 177.584 0.035 0.000 1.159 141 A CA 1.959 53.971 52.037 -0.042 0.000 0.656 141 A CB -1.412 17.539 19.000 -0.081 0.000 0.800 141 A HN 0.404 nan 8.150 nan 0.000 0.453 142 S N -0.674 115.044 115.700 0.030 0.000 2.489 142 S HA 0.034 4.503 4.470 -0.001 0.000 0.228 142 S C 0.975 175.594 174.600 0.031 0.000 0.995 142 S CA 0.795 59.022 58.200 0.045 0.000 0.934 142 S CB -0.796 62.427 63.200 0.039 0.000 0.771 142 S HN 0.779 nan 8.310 nan 0.000 0.522 143 T N -1.525 113.042 114.554 0.022 0.000 2.924 143 T HA 0.586 4.936 4.350 -0.001 0.000 0.291 143 T C 0.437 175.151 174.700 0.024 0.000 1.045 143 T CA -0.674 61.439 62.100 0.021 0.000 1.015 143 T CB 1.971 70.848 68.868 0.016 0.000 1.103 143 T HN -0.075 nan 8.240 nan 0.000 0.496 144 E N 0.626 120.840 120.200 0.024 0.000 2.110 144 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 144 E C 1.680 178.298 176.600 0.030 0.000 0.988 144 E CA 1.603 58.018 56.400 0.026 0.000 0.804 144 E CB -0.268 29.446 29.700 0.023 0.000 0.745 144 E HN 0.797 nan 8.360 nan 0.000 0.458 145 E N -0.708 119.508 120.200 0.026 0.000 2.051 145 E HA -0.061 4.289 4.350 -0.001 0.000 0.192 145 E C 2.044 178.667 176.600 0.038 0.000 0.991 145 E CA 1.284 57.700 56.400 0.027 0.000 0.799 145 E CB -0.770 28.941 29.700 0.018 0.000 0.748 145 E HN 0.382 nan 8.360 nan 0.000 0.449 146 G N 0.788 109.611 108.800 0.037 0.000 2.421 146 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.216 146 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.216 146 G C 1.544 176.501 174.900 0.096 0.000 1.171 146 G CA 0.845 45.977 45.100 0.052 0.000 0.775 146 G HN 0.116 nan 8.290 nan 0.000 0.543 147 R N -0.032 120.513 120.500 0.074 0.000 2.075 147 R HA 0.018 4.358 4.340 -0.001 0.000 0.232 147 R C 2.618 179.000 176.300 0.137 0.000 1.126 147 R CA 1.178 57.334 56.100 0.094 0.000 0.963 147 R CB -0.190 30.132 30.300 0.036 0.000 0.858 147 R HN 0.087 nan 8.270 nan 0.000 0.435 148 K N 1.121 121.575 120.400 0.090 0.000 2.044 148 K HA -0.181 4.139 4.320 -0.001 0.000 0.210 148 K C 1.877 178.529 176.600 0.087 0.000 1.049 148 K CA 1.557 57.891 56.287 0.079 0.000 0.927 148 K CB -0.234 32.296 32.500 0.051 0.000 0.713 148 K HN 0.003 nan 8.250 nan 0.000 0.443 149 K N -0.660 119.790 120.400 0.085 0.000 2.097 149 K HA -0.088 4.232 4.320 -0.001 0.000 0.205 149 K C 2.020 178.667 176.600 0.077 0.000 1.050 149 K CA 1.006 57.330 56.287 0.062 0.000 0.938 149 K CB -0.312 32.216 32.500 0.046 0.000 0.718 149 K HN 0.058 nan 8.250 nan 0.000 0.442 150 F N 1.002 120.952 119.950 0.001 0.000 2.075 150 F HA -0.157 4.369 4.527 -0.001 0.000 0.297 150 F C 2.012 177.821 175.800 0.015 0.000 1.113 150 F CA 1.710 59.714 58.000 0.007 0.000 1.218 150 F CB -0.738 38.276 39.000 0.024 0.000 0.984 150 F HN 0.103 nan 8.300 nan 0.000 0.472 151 A N 0.103 123.099 122.820 0.292 0.000 1.892 151 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 151 A C 1.981 179.593 177.584 0.046 0.000 1.188 151 A CA 2.251 54.397 52.037 0.182 0.000 0.631 151 A CB -1.159 17.931 19.000 0.150 0.000 0.822 151 A HN 0.480 nan 8.150 nan 0.000 0.447 152 D N -0.638 119.779 120.400 0.028 0.000 2.117 152 D HA -0.106 4.534 4.640 -0.001 0.000 0.198 152 D C 2.377 178.645 176.300 -0.055 0.000 0.982 152 D CA 2.169 56.164 54.000 -0.008 0.000 0.828 152 D CB -0.744 40.059 40.800 0.005 0.000 0.967 152 D HN 0.641 nan 8.370 nan 0.000 0.464 153 T N -1.719 112.784 114.554 -0.085 0.000 2.821 153 T HA -0.062 4.288 4.350 -0.001 0.000 0.267 153 T C 2.157 176.765 174.700 -0.154 0.000 1.046 153 T CA 1.348 63.379 62.100 -0.115 0.000 1.139 153 T CB -0.400 68.393 68.868 -0.125 0.000 0.871 153 T HN -0.095 nan 8.240 nan 0.000 0.454 154 S N 1.807 117.372 115.700 -0.226 0.000 2.359 154 S HA -0.009 4.461 4.470 -0.001 0.000 0.224 154 S C 1.862 176.379 174.600 -0.138 0.000 1.035 154 S CA 1.207 59.277 58.200 -0.217 0.000 1.018 154 S CB -0.657 62.400 63.200 -0.239 0.000 0.876 154 S HN 0.383 nan 8.310 nan 0.000 0.448 155 L N 2.277 123.429 121.223 -0.119 0.000 2.046 155 L HA -0.015 4.325 4.340 -0.001 0.000 0.208 155 L C 2.185 178.930 176.870 -0.208 0.000 1.077 155 L CA 1.839 56.578 54.840 -0.169 0.000 0.747 155 L CB -0.665 41.311 42.059 -0.138 0.000 0.896 155 L HN 0.150 nan 8.230 nan 0.000 0.432 156 K N -0.828 119.487 120.400 -0.142 0.000 2.020 156 K HA -0.224 4.095 4.320 -0.001 0.000 0.212 156 K C 2.083 178.625 176.600 -0.096 0.000 1.050 156 K CA 1.839 58.056 56.287 -0.117 0.000 0.929 156 K CB -0.289 32.165 32.500 -0.078 0.000 0.714 156 K HN 0.264 nan 8.250 nan 0.000 0.443 157 L N 1.548 122.730 121.223 -0.068 0.000 2.017 157 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 157 L C 2.547 179.436 176.870 0.032 0.000 1.073 157 L CA 1.682 56.520 54.840 -0.005 0.000 0.745 157 L CB -0.962 41.089 42.059 -0.014 0.000 0.894 157 L HN 0.401 nan 8.230 nan 0.000 0.432 158 M N -0.059 119.528 119.600 -0.021 0.000 2.082 158 M HA -0.305 4.174 4.480 -0.001 0.000 0.258 158 M C 2.121 178.348 176.300 -0.123 0.000 1.071 158 M CA 2.476 57.788 55.300 0.021 0.000 1.103 158 M CB -0.193 32.343 32.600 -0.106 0.000 1.307 158 M HN 0.275 nan 8.290 nan 0.000 0.409 159 K N -0.629 119.618 120.400 -0.254 0.000 2.288 159 K HA -0.081 4.238 4.320 -0.001 0.000 0.201 159 K C 1.133 177.676 176.600 -0.095 0.000 1.048 159 K CA 1.783 57.943 56.287 -0.212 0.000 0.956 159 K CB -0.497 31.636 32.500 -0.612 0.000 0.746 159 K HN 0.382 nan 8.250 nan 0.000 0.461 160 D N 0.660 121.004 120.400 -0.094 0.000 2.183 160 D HA 0.012 4.651 4.640 -0.001 0.000 0.205 160 D C 1.606 177.876 176.300 -0.050 0.000 0.962 160 D CA 1.017 55.005 54.000 -0.019 0.000 0.849 160 D CB 0.130 40.953 40.800 0.039 0.000 0.978 160 D HN 0.244 nan 8.370 nan 0.000 0.488 161 L N -0.518 120.603 121.223 -0.169 0.000 2.592 161 L HA 0.262 4.602 4.340 -0.001 0.000 0.227 161 L C 1.040 177.460 176.870 -0.749 0.000 1.127 161 L CA 0.198 54.813 54.840 -0.375 0.000 0.884 161 L CB 0.268 42.205 42.059 -0.204 0.000 1.065 161 L HN 0.035 nan 8.230 nan 0.000 0.457 162 G N 0.143 108.370 108.800 -0.955 0.000 2.203 162 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.231 162 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.231 162 G C -0.234 174.127 174.900 -0.898 0.000 1.058 162 G CA -0.561 43.682 45.100 -1.428 0.000 0.781 162 G HN 0.074 nan 8.290 nan 0.000 0.496 163 F N 0.277 119.976 119.950 -0.418 0.000 2.397 163 F HA 0.443 4.970 4.527 -0.001 0.000 0.331 163 F C 1.353 177.276 175.800 0.205 0.000 1.090 163 F CA -0.978 56.980 58.000 -0.070 0.000 1.065 163 F CB 1.108 40.063 39.000 -0.075 0.000 1.184 163 F HN 0.041 nan 8.300 nan 0.000 0.499 164 D N 1.173 121.891 120.400 0.530 0.000 2.355 164 D HA 0.204 4.844 4.640 -0.001 0.000 0.218 164 D C 0.864 177.520 176.300 0.593 0.000 1.004 164 D CA 0.678 55.047 54.000 0.615 0.000 0.880 164 D CB 0.546 41.609 40.800 0.438 0.000 0.911 164 D HN 0.691 nan 8.370 nan 0.000 0.528 165 G N 0.639 109.668 108.800 0.381 0.000 2.321 165 G HA2 0.401 4.360 3.960 -0.001 0.000 0.296 165 G HA3 0.401 4.360 3.960 -0.001 0.000 0.296 165 G C -1.730 173.214 174.900 0.074 0.000 1.287 165 G CA -0.730 44.512 45.100 0.238 0.000 0.846 165 G HN 0.108 nan 8.290 nan 0.000 0.508 166 I N -2.321 118.272 120.570 0.039 0.000 2.828 166 I HA 0.865 5.034 4.170 -0.001 0.000 0.302 166 I C -1.836 174.302 176.117 0.034 0.000 1.101 166 I CA -1.020 60.278 61.300 -0.003 0.000 1.031 166 I CB 2.732 40.740 38.000 0.013 0.000 1.231 166 I HN 0.421 nan 8.210 nan 0.000 0.427 167 D N 4.370 124.816 120.400 0.076 0.000 2.593 167 D HA 0.608 5.248 4.640 -0.001 0.000 0.251 167 D C -1.203 175.265 176.300 0.281 0.000 1.140 167 D CA -0.202 53.881 54.000 0.138 0.000 0.855 167 D CB 1.729 42.623 40.800 0.156 0.000 1.267 167 D HN 0.544 nan 8.370 nan 0.000 0.532 168 I N 2.648 123.394 120.570 0.293 0.000 2.428 168 I HA 0.294 4.464 4.170 -0.001 0.000 0.296 168 I C -0.181 176.132 176.117 0.327 0.000 0.985 168 I CA -0.356 61.175 61.300 0.385 0.000 1.260 168 I CB 1.629 39.848 38.000 0.365 0.000 1.389 168 I HN 0.288 nan 8.210 nan 0.000 0.484 169 D N 5.375 125.961 120.400 0.311 0.000 2.443 169 D HA 0.106 4.746 4.640 -0.001 0.000 0.281 169 D C -1.681 174.605 176.300 -0.023 0.000 1.210 169 D CA -0.380 53.730 54.000 0.183 0.000 0.875 169 D CB 0.387 41.349 40.800 0.270 0.000 1.125 169 D HN 0.308 nan 8.370 nan 0.000 0.503 170 W N 3.765 124.693 121.300 -0.619 0.000 2.311 170 W HA 0.402 5.062 4.660 -0.000 0.000 0.317 170 W C -0.797 175.333 176.519 -0.648 0.000 1.065 170 W CA -1.019 55.722 57.345 -1.007 0.000 1.364 170 W CB 0.356 28.736 29.460 -1.800 0.000 1.233 170 W HN 0.230 nan 8.180 nan 0.000 0.409 171 E N 6.443 126.478 120.200 -0.274 0.000 2.173 171 E HA 0.242 4.592 4.350 -0.001 0.000 0.249 171 E C -1.459 174.807 176.600 -0.557 0.000 0.923 171 E CA -0.432 55.380 56.400 -0.979 0.000 0.754 171 E CB 1.046 30.218 29.700 -0.880 0.000 1.177 171 E HN 0.275 nan 8.360 nan 0.000 0.430 172 Y N 0.531 120.832 120.300 0.002 0.000 2.562 172 Y HA 0.279 4.829 4.550 -0.001 0.000 0.345 172 Y C -2.380 173.169 175.900 -0.585 0.000 1.045 172 Y CA -2.951 54.994 58.100 -0.258 0.000 1.028 172 Y CB 1.587 39.981 38.460 -0.109 0.000 1.297 172 Y HN 0.311 nan 8.280 nan 0.000 0.463 173 P HA -0.049 nan 4.420 nan 0.000 0.256 173 P C 0.353 177.479 177.300 -0.290 0.000 1.189 173 P CA 0.549 63.081 63.100 -0.945 0.000 0.808 173 P CB 0.286 31.332 31.700 -1.090 0.000 0.793 174 E N 2.660 122.804 120.200 -0.093 0.000 2.435 174 E HA -0.062 4.287 4.350 -0.001 0.000 0.195 174 E C -0.156 176.436 176.600 -0.014 0.000 1.029 174 E CA 0.348 56.742 56.400 -0.010 0.000 0.865 174 E CB -0.059 29.671 29.700 0.050 0.000 0.833 174 E HN 0.496 nan 8.360 nan 0.000 0.510 175 D N -0.836 119.548 120.400 -0.026 0.000 2.652 175 D HA 0.051 4.690 4.640 -0.001 0.000 0.285 175 D C 0.527 176.815 176.300 -0.021 0.000 1.173 175 D CA -0.735 53.259 54.000 -0.011 0.000 0.981 175 D CB 0.739 41.547 40.800 0.013 0.000 1.440 175 D HN -0.165 nan 8.370 nan 0.000 0.485 176 E N 0.043 120.240 120.200 -0.005 0.000 2.077 176 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 176 E C 1.654 178.259 176.600 0.008 0.000 0.989 176 E CA 1.942 58.342 56.400 -0.001 0.000 0.800 176 E CB -0.067 29.636 29.700 0.006 0.000 0.746 176 E HN 0.382 nan 8.360 nan 0.000 0.452 177 K N 0.497 120.909 120.400 0.020 0.000 2.026 177 K HA -0.138 4.182 4.320 -0.001 0.000 0.208 177 K C 2.147 178.780 176.600 0.054 0.000 1.048 177 K CA 1.952 58.262 56.287 0.038 0.000 0.929 177 K CB -0.300 32.226 32.500 0.043 0.000 0.713 177 K HN 0.234 nan 8.250 nan 0.000 0.439 178 Q N -0.435 119.392 119.800 0.045 0.000 2.170 178 Q HA -0.064 4.275 4.340 -0.001 0.000 0.203 178 Q C 2.095 178.040 176.000 -0.091 0.000 0.976 178 Q CA 1.349 57.185 55.803 0.056 0.000 0.858 178 Q CB -0.199 28.547 28.738 0.013 0.000 0.907 178 Q HN 0.483 nan 8.270 nan 0.000 0.433 179 A N 1.647 124.415 122.820 -0.088 0.000 1.873 179 A HA -0.211 4.109 4.320 -0.001 0.000 0.215 179 A C 1.739 179.348 177.584 0.042 0.000 1.186 179 A CA 1.590 53.601 52.037 -0.044 0.000 0.616 179 A CB -0.482 18.501 19.000 -0.028 0.000 0.823 179 A HN 0.292 nan 8.150 nan 0.000 0.442 180 N N 0.841 119.566 118.700 0.040 0.000 2.166 180 N HA -0.126 4.614 4.740 -0.001 0.000 0.186 180 N C 1.103 176.658 175.510 0.074 0.000 1.019 180 N CA 1.520 54.600 53.050 0.050 0.000 0.856 180 N CB -0.486 38.026 38.487 0.042 0.000 0.993 180 N HN 0.444 nan 8.380 nan 0.000 0.426 181 D N -0.108 120.358 120.400 0.110 0.000 2.144 181 D HA -0.118 4.522 4.640 -0.001 0.000 0.199 181 D C 1.599 178.046 176.300 0.245 0.000 0.984 181 D CA 0.491 54.589 54.000 0.162 0.000 0.834 181 D CB -0.289 40.649 40.800 0.229 0.000 0.955 181 D HN 0.145 nan 8.370 nan 0.000 0.465 182 F N 1.346 121.311 119.950 0.024 0.000 2.186 182 F HA -0.114 4.413 4.527 -0.001 0.000 0.299 182 F C 2.147 177.903 175.800 -0.074 0.000 1.090 182 F CA 0.377 58.368 58.000 -0.014 0.000 1.307 182 F CB -0.560 38.304 39.000 -0.226 0.000 1.019 182 F HN -0.221 nan 8.300 nan 0.000 0.489 183 V N 0.588 120.499 119.914 -0.005 0.000 2.295 183 V HA -0.307 3.812 4.120 -0.001 0.000 0.246 183 V C 2.628 178.593 176.094 -0.215 0.000 1.049 183 V CA 1.852 64.076 62.300 -0.126 0.000 1.024 183 V CB -0.800 31.019 31.823 -0.006 0.000 0.648 183 V HN 0.274 nan 8.190 nan 0.000 0.447 184 L N -0.788 120.377 121.223 -0.096 0.000 2.083 184 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 184 L C 2.453 179.244 176.870 -0.132 0.000 1.083 184 L CA 1.178 55.949 54.840 -0.115 0.000 0.752 184 L CB -0.573 41.471 42.059 -0.026 0.000 0.899 184 L HN 0.349 nan 8.230 nan 0.000 0.433 185 L N -0.526 120.659 121.223 -0.063 0.000 2.056 185 L HA -0.201 4.138 4.340 -0.001 0.000 0.207 185 L C 2.313 179.108 176.870 -0.125 0.000 1.078 185 L CA 1.582 56.380 54.840 -0.069 0.000 0.749 185 L CB -0.389 41.662 42.059 -0.014 0.000 0.901 185 L HN 0.045 nan 8.230 nan 0.000 0.433 186 L N 0.135 121.227 121.223 -0.219 0.000 2.012 186 L HA -0.249 4.090 4.340 -0.001 0.000 0.210 186 L C 2.623 179.229 176.870 -0.440 0.000 1.073 186 L CA 2.049 56.703 54.840 -0.310 0.000 0.748 186 L CB -1.156 40.645 42.059 -0.428 0.000 0.891 186 L HN 0.420 nan 8.230 nan 0.000 0.431 187 K N -0.762 119.151 120.400 -0.811 0.000 2.074 187 K HA -0.229 4.091 4.320 -0.001 0.000 0.209 187 K C 1.989 178.463 176.600 -0.211 0.000 1.048 187 K CA 1.571 57.413 56.287 -0.741 0.000 0.926 187 K CB -0.122 31.982 32.500 -0.660 0.000 0.713 187 K HN 0.303 nan 8.250 nan 0.000 0.444 188 A N 0.953 123.696 122.820 -0.129 0.000 1.865 188 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 188 A C 2.485 180.096 177.584 0.046 0.000 1.191 188 A CA 1.870 53.902 52.037 -0.008 0.000 0.623 188 A CB -1.118 17.898 19.000 0.027 0.000 0.826 188 A HN 0.607 nan 8.150 nan 0.000 0.444 189 C N -1.528 117.808 119.300 0.059 0.000 2.440 189 C HA 0.012 4.471 4.460 -0.001 0.000 0.278 189 C C 2.788 177.839 174.990 0.101 0.000 1.295 189 C CA 1.218 60.305 59.018 0.114 0.000 1.738 189 C CB -1.239 26.596 27.740 0.157 0.000 1.987 189 C HN 0.736 nan 8.230 nan 0.000 0.492 190 R N 1.706 122.257 120.500 0.085 0.000 2.066 190 R HA -0.090 4.249 4.340 -0.001 0.000 0.232 190 R C 1.967 178.354 176.300 0.146 0.000 1.131 190 R CA 1.711 57.900 56.100 0.148 0.000 0.955 190 R CB -0.598 29.855 30.300 0.256 0.000 0.851 190 R HN 0.581 nan 8.270 nan 0.000 0.432 191 E N -0.216 120.055 120.200 0.117 0.000 2.110 191 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 191 E C 1.934 178.603 176.600 0.114 0.000 0.988 191 E CA 1.186 57.652 56.400 0.110 0.000 0.804 191 E CB -0.208 29.541 29.700 0.083 0.000 0.745 191 E HN 0.487 nan 8.360 nan 0.000 0.458 192 A N 1.234 124.118 122.820 0.106 0.000 1.851 192 A HA -0.196 4.124 4.320 -0.001 0.000 0.216 192 A C 2.148 179.816 177.584 0.140 0.000 1.195 192 A CA 1.238 53.339 52.037 0.106 0.000 0.622 192 A CB -0.637 18.414 19.000 0.085 0.000 0.831 192 A HN 0.114 nan 8.150 nan 0.000 0.444 193 L N 0.096 121.411 121.223 0.153 0.000 2.046 193 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 193 L C 1.912 178.975 176.870 0.320 0.000 1.077 193 L CA 2.115 57.086 54.840 0.219 0.000 0.747 193 L CB -0.794 41.398 42.059 0.222 0.000 0.896 193 L HN 0.346 nan 8.230 nan 0.000 0.432 194 D N -0.720 119.825 120.400 0.242 0.000 2.117 194 D HA -0.139 4.501 4.640 -0.001 0.000 0.197 194 D C 2.252 178.669 176.300 0.195 0.000 0.987 194 D CA 1.354 55.483 54.000 0.214 0.000 0.829 194 D CB -0.176 40.719 40.800 0.158 0.000 0.961 194 D HN 0.321 nan 8.370 nan 0.000 0.460 195 A N -0.152 122.775 122.820 0.179 0.000 1.940 195 A HA -0.229 4.091 4.320 -0.001 0.000 0.219 195 A C 2.176 179.874 177.584 0.189 0.000 1.176 195 A CA 1.317 53.444 52.037 0.150 0.000 0.631 195 A CB -1.067 18.012 19.000 0.132 0.000 0.814 195 A HN 0.418 nan 8.150 nan 0.000 0.446 196 Y N 0.795 121.172 120.300 0.128 0.000 2.242 196 Y HA -0.154 4.396 4.550 -0.001 0.000 0.291 196 Y C 2.691 178.758 175.900 0.279 0.000 1.137 196 Y CA 1.730 59.933 58.100 0.171 0.000 1.181 196 Y CB -0.078 38.454 38.460 0.121 0.000 0.989 196 Y HN 0.313 nan 8.280 nan 0.000 0.527 197 S N 0.346 116.222 115.700 0.293 0.000 2.383 197 S HA -0.183 4.286 4.470 -0.001 0.000 0.227 197 S C 2.204 176.844 174.600 0.067 0.000 1.026 197 S CA 0.894 59.219 58.200 0.209 0.000 0.981 197 S CB -0.633 62.723 63.200 0.259 0.000 0.818 197 S HN 0.633 nan 8.310 nan 0.000 0.472 198 A N 1.925 124.781 122.820 0.059 0.000 1.902 198 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 198 A C 1.918 179.460 177.584 -0.069 0.000 1.181 198 A CA 1.403 53.445 52.037 0.009 0.000 0.623 198 A CB -0.449 18.567 19.000 0.026 0.000 0.818 198 A HN 0.454 nan 8.150 nan 0.000 0.443 199 K N -1.068 119.251 120.400 -0.135 0.000 2.585 199 K HA -0.080 4.240 4.320 -0.001 0.000 0.194 199 K C -0.475 175.736 176.600 -0.648 0.000 1.037 199 K CA 0.935 57.015 56.287 -0.345 0.000 0.964 199 K CB -0.195 32.068 32.500 -0.395 0.000 0.787 199 K HN 0.730 nan 8.250 nan 0.000 0.488 200 H N -1.712 117.260 119.070 -0.163 0.000 2.600 200 H HA 0.120 4.675 4.556 -0.001 0.000 0.224 200 H C -2.291 172.979 175.328 -0.097 0.000 1.413 200 H CA -1.278 54.675 56.048 -0.158 0.000 1.401 200 H CB 1.083 30.691 29.762 -0.257 0.000 1.772 200 H HN -0.020 nan 8.280 nan 0.000 0.528 201 P HA -0.090 nan 4.420 nan 0.000 0.220 201 P C 0.473 177.770 177.300 -0.004 0.000 1.148 201 P CA 1.096 64.194 63.100 -0.004 0.000 0.803 201 P CB 0.282 31.972 31.700 -0.016 0.000 0.782 202 N N -1.033 117.668 118.700 0.002 0.000 2.461 202 N HA 0.070 4.809 4.740 -0.001 0.000 0.188 202 N C 1.131 176.627 175.510 -0.023 0.000 1.134 202 N CA 0.084 53.129 53.050 -0.009 0.000 0.878 202 N CB -0.030 38.455 38.487 -0.004 0.000 0.972 202 N HN 0.150 nan 8.380 nan 0.000 0.456 203 G N -0.079 108.706 108.800 -0.024 0.000 2.857 203 G HA2 0.386 4.346 3.960 -0.001 0.000 0.217 203 G HA3 0.386 4.346 3.960 -0.001 0.000 0.217 203 G C -0.426 174.406 174.900 -0.113 0.000 1.357 203 G CA -0.493 44.567 45.100 -0.066 0.000 1.033 203 G HN -0.022 nan 8.290 nan 0.000 0.571 204 K N 0.044 120.309 120.400 -0.224 0.000 2.185 204 K HA 0.390 4.709 4.320 -0.001 0.000 0.240 204 K C -0.390 175.869 176.600 -0.568 0.000 0.983 204 K CA -0.822 55.245 56.287 -0.367 0.000 0.873 204 K CB 1.399 33.655 32.500 -0.408 0.000 1.118 204 K HN 0.140 nan 8.250 nan 0.000 0.441 205 K N 1.197 121.358 120.400 -0.399 0.000 2.202 205 K HA 0.289 4.609 4.320 -0.001 0.000 0.264 205 K C -0.245 176.039 176.600 -0.527 0.000 1.010 205 K CA 0.094 56.210 56.287 -0.284 0.000 0.940 205 K CB 0.311 32.763 32.500 -0.080 0.000 0.983 205 K HN 0.373 nan 8.250 nan 0.000 0.475 206 F N 0.940 120.981 119.950 0.151 0.000 2.507 206 F HA 0.275 4.802 4.527 -0.001 0.000 0.327 206 F C 0.184 176.061 175.800 0.128 0.000 1.068 206 F CA -1.283 56.816 58.000 0.165 0.000 0.965 206 F CB 1.010 40.133 39.000 0.204 0.000 1.192 206 F HN 0.021 nan 8.300 nan 0.000 0.476 207 L N 2.634 124.046 121.223 0.315 0.000 2.399 207 L HA 0.487 4.827 4.340 -0.001 0.000 0.266 207 L C -0.627 176.294 176.870 0.085 0.000 1.114 207 L CA -0.664 54.268 54.840 0.153 0.000 0.804 207 L CB 1.072 43.196 42.059 0.108 0.000 1.146 207 L HN 0.459 nan 8.230 nan 0.000 0.451 208 L N 2.051 123.262 121.223 -0.021 0.000 2.491 208 L HA 0.640 4.979 4.340 -0.001 0.000 0.267 208 L C -0.228 176.522 176.870 -0.200 0.000 0.971 208 L CA 0.129 54.940 54.840 -0.048 0.000 0.857 208 L CB 1.657 43.727 42.059 0.018 0.000 1.226 208 L HN 0.845 nan 8.230 nan 0.000 0.408 209 T N 2.279 116.687 114.554 -0.244 0.000 2.858 209 T HA 0.876 5.225 4.350 -0.001 0.000 0.285 209 T C -0.284 174.309 174.700 -0.178 0.000 1.052 209 T CA -0.642 61.237 62.100 -0.369 0.000 1.009 209 T CB 1.806 70.276 68.868 -0.663 0.000 1.241 209 T HN 0.757 nan 8.240 nan 0.000 0.542 210 I N -2.229 118.244 120.570 -0.160 0.000 2.894 210 I HA 0.851 5.020 4.170 -0.001 0.000 0.302 210 I C -0.695 175.527 176.117 0.174 0.000 1.188 210 I CA -1.835 59.480 61.300 0.025 0.000 1.014 210 I CB 1.893 39.862 38.000 -0.052 0.000 1.242 210 I HN 0.912 nan 8.210 nan 0.000 0.430 211 A N 3.378 126.369 122.820 0.285 0.000 2.320 211 A HA 0.735 5.054 4.320 -0.001 0.000 0.287 211 A C 0.129 177.905 177.584 0.320 0.000 1.181 211 A CA -0.073 52.160 52.037 0.326 0.000 0.831 211 A CB 0.141 19.328 19.000 0.312 0.000 1.102 211 A HN 0.944 nan 8.150 nan 0.000 0.513 212 S N 2.646 118.565 115.700 0.366 0.000 2.638 212 S HA 0.827 5.297 4.470 -0.001 0.000 0.302 212 S C -3.090 171.759 174.600 0.415 0.000 1.096 212 S CA -1.715 56.768 58.200 0.472 0.000 0.953 212 S CB 1.871 65.513 63.200 0.737 0.000 1.107 212 S HN 0.519 nan 8.310 nan 0.000 0.503 213 P HA 0.271 nan 4.420 nan 0.000 0.276 213 P C 0.130 177.659 177.300 0.383 0.000 1.243 213 P CA -0.257 63.019 63.100 0.292 0.000 0.768 213 P CB 1.185 32.898 31.700 0.022 0.000 0.856 214 A N 3.765 126.725 122.820 0.233 0.000 2.178 214 A HA 0.251 4.571 4.320 -0.001 0.000 0.211 214 A C 1.339 179.108 177.584 0.310 0.000 1.157 214 A CA 0.455 52.688 52.037 0.326 0.000 0.780 214 A CB -0.575 18.631 19.000 0.343 0.000 0.828 214 A HN 0.602 nan 8.150 nan 0.000 0.476 215 G N 0.383 109.185 108.800 0.002 0.000 2.364 215 G HA2 0.423 4.382 3.960 -0.001 0.000 0.267 215 G HA3 0.423 4.382 3.960 -0.001 0.000 0.267 215 G C -1.506 173.103 174.900 -0.485 0.000 1.233 215 G CA -0.905 44.097 45.100 -0.163 0.000 0.885 215 G HN 0.062 nan 8.290 nan 0.000 0.490 216 P HA -0.174 nan 4.420 nan 0.000 0.216 216 P C 1.719 178.622 177.300 -0.662 0.000 1.153 216 P CA 1.094 63.534 63.100 -1.100 0.000 0.858 216 P CB 0.284 31.730 31.700 -0.423 0.000 0.789 217 Q N -1.310 118.295 119.800 -0.326 0.000 2.364 217 Q HA -0.156 4.183 4.340 -0.001 0.000 0.209 217 Q C 1.438 177.298 176.000 -0.233 0.000 0.977 217 Q CA 1.240 56.917 55.803 -0.210 0.000 0.885 217 Q CB -0.341 28.331 28.738 -0.109 0.000 0.941 217 Q HN 0.405 nan 8.270 nan 0.000 0.464 218 N N -1.437 117.061 118.700 -0.337 0.000 2.420 218 N HA -0.064 4.676 4.740 -0.001 0.000 0.185 218 N C 1.365 176.787 175.510 -0.146 0.000 1.033 218 N CA 0.603 53.474 53.050 -0.298 0.000 0.879 218 N CB -0.028 38.104 38.487 -0.592 0.000 1.071 218 N HN 0.316 nan 8.380 nan 0.000 0.437 219 Y N 0.026 120.291 120.300 -0.059 0.000 2.403 219 Y HA 0.138 4.687 4.550 -0.001 0.000 0.291 219 Y C 1.157 177.021 175.900 -0.059 0.000 1.143 219 Y CA 0.475 58.560 58.100 -0.025 0.000 1.257 219 Y CB -0.385 38.102 38.460 0.044 0.000 0.984 219 Y HN -0.018 nan 8.280 nan 0.000 0.550 220 N N 1.156 119.877 118.700 0.035 0.000 2.550 220 N HA -0.075 4.665 4.740 -0.001 0.000 0.186 220 N C 1.085 176.604 175.510 0.016 0.000 1.110 220 N CA 0.824 53.910 53.050 0.060 0.000 0.912 220 N CB -0.062 38.411 38.487 -0.023 0.000 0.968 220 N HN 0.602 nan 8.380 nan 0.000 0.448 221 K N 0.061 120.458 120.400 -0.005 0.000 2.262 221 K HA 0.142 4.462 4.320 -0.001 0.000 0.200 221 K C 0.551 177.153 176.600 0.002 0.000 1.049 221 K CA 0.136 56.415 56.287 -0.014 0.000 0.979 221 K CB 0.439 32.915 32.500 -0.039 0.000 0.773 221 K HN 0.107 nan 8.250 nan 0.000 0.474 222 L N 1.849 123.090 121.223 0.029 0.000 2.397 222 L HA 0.096 4.436 4.340 -0.001 0.000 0.271 222 L C 0.248 177.134 176.870 0.027 0.000 1.148 222 L CA -0.288 54.580 54.840 0.046 0.000 0.825 222 L CB 0.381 42.500 42.059 0.101 0.000 1.117 222 L HN -0.202 nan 8.230 nan 0.000 0.456 223 K N 3.061 123.481 120.400 0.033 0.000 2.502 223 K HA 0.188 4.508 4.320 -0.001 0.000 0.244 223 K C 1.039 177.669 176.600 0.050 0.000 1.249 223 K CA -0.030 56.273 56.287 0.027 0.000 1.193 223 K CB -0.045 32.475 32.500 0.032 0.000 1.674 223 K HN 0.517 nan 8.250 nan 0.000 0.302 224 L N 0.150 121.386 121.223 0.022 0.000 2.021 224 L HA -0.313 4.027 4.340 -0.001 0.000 0.215 224 L C 2.205 179.142 176.870 0.111 0.000 1.074 224 L CA 1.785 56.657 54.840 0.053 0.000 0.760 224 L CB -0.493 41.368 42.059 -0.329 0.000 0.889 224 L HN 0.546 nan 8.230 nan 0.000 0.433 225 A N -1.270 121.558 122.820 0.013 0.000 2.014 225 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 225 A C 2.284 179.901 177.584 0.056 0.000 1.163 225 A CA 1.110 53.162 52.037 0.025 0.000 0.652 225 A CB -0.259 18.732 19.000 -0.016 0.000 0.808 225 A HN 0.314 nan 8.150 nan 0.000 0.449 226 E N -0.167 120.073 120.200 0.067 0.000 2.076 226 E HA -0.064 4.286 4.350 -0.001 0.000 0.190 226 E C 2.027 178.712 176.600 0.141 0.000 0.979 226 E CA 0.900 57.349 56.400 0.081 0.000 0.807 226 E CB -0.274 29.485 29.700 0.098 0.000 0.761 226 E HN 0.684 nan 8.360 nan 0.000 0.454 227 M N 0.460 120.152 119.600 0.154 0.000 2.108 227 M HA -0.207 4.272 4.480 -0.001 0.000 0.261 227 M C 1.960 178.348 176.300 0.146 0.000 1.066 227 M CA 1.778 57.156 55.300 0.130 0.000 1.107 227 M CB -0.338 32.238 32.600 -0.040 0.000 1.356 227 M HN -0.050 nan 8.290 nan 0.000 0.406 228 D N 0.595 121.173 120.400 0.296 0.000 2.158 228 D HA -0.175 4.465 4.640 -0.001 0.000 0.197 228 D C 1.684 178.020 176.300 0.060 0.000 0.995 228 D CA 1.404 55.620 54.000 0.360 0.000 0.846 228 D CB 0.054 41.077 40.800 0.372 0.000 0.941 228 D HN 0.251 nan 8.370 nan 0.000 0.456 229 K N -1.036 119.276 120.400 -0.147 0.000 2.173 229 K HA -0.215 4.104 4.320 -0.001 0.000 0.207 229 K C 1.671 177.956 176.600 -0.525 0.000 1.046 229 K CA 1.340 57.385 56.287 -0.403 0.000 0.929 229 K CB -0.279 31.823 32.500 -0.663 0.000 0.720 229 K HN 0.445 nan 8.250 nan 0.000 0.453 230 Y N 0.213 120.504 120.300 -0.014 0.000 2.510 230 Y HA 0.160 4.710 4.550 -0.001 0.000 0.273 230 Y C 0.802 176.667 175.900 -0.059 0.000 1.119 230 Y CA -0.307 57.770 58.100 -0.039 0.000 1.286 230 Y CB 0.309 38.721 38.460 -0.079 0.000 1.061 230 Y HN -0.138 nan 8.280 nan 0.000 0.542 231 L N 0.430 121.653 121.223 0.000 0.000 2.325 231 L HA 0.190 4.529 4.340 -0.001 0.000 0.279 231 L C 0.708 177.581 176.870 0.004 0.000 1.054 231 L CA -0.432 54.362 54.840 -0.077 0.000 0.804 231 L CB 1.262 43.138 42.059 -0.306 0.000 1.200 231 L HN 0.123 nan 8.230 nan 0.000 0.436 232 D N 1.811 122.189 120.400 -0.038 0.000 2.103 232 D HA -0.018 4.621 4.640 -0.001 0.000 0.199 232 D C -0.133 176.331 176.300 0.274 0.000 0.978 232 D CA 1.781 55.828 54.000 0.079 0.000 0.829 232 D CB 0.348 41.147 40.800 -0.002 0.000 0.981 232 D HN 0.360 nan 8.370 nan 0.000 0.464 233 F N -2.823 117.174 119.950 0.079 0.000 2.817 233 F HA 0.513 5.039 4.527 -0.001 0.000 0.317 233 F C -2.063 173.841 175.800 0.174 0.000 1.168 233 F CA -1.606 56.518 58.000 0.207 0.000 0.911 233 F CB 0.557 39.651 39.000 0.156 0.000 1.337 233 F HN -0.332 nan 8.300 nan 0.000 0.464 234 W N 1.409 122.935 121.300 0.377 0.000 2.587 234 W HA 0.545 5.205 4.660 -0.000 0.000 0.324 234 W C -0.910 175.807 176.519 0.330 0.000 1.040 234 W CA -0.670 56.840 57.345 0.276 0.000 1.222 234 W CB 1.688 31.301 29.460 0.255 0.000 1.381 234 W HN 0.310 nan 8.180 nan 0.000 0.483 235 N N 4.002 122.999 118.700 0.495 0.000 2.699 235 N HA 0.174 4.913 4.740 -0.001 0.000 0.232 235 N C -1.147 174.542 175.510 0.298 0.000 1.027 235 N CA -0.590 52.709 53.050 0.415 0.000 0.920 235 N CB 1.413 40.199 38.487 0.498 0.000 1.148 235 N HN 0.325 nan 8.380 nan 0.000 0.509 236 L N 2.487 123.813 121.223 0.172 0.000 2.433 236 L HA 0.200 4.539 4.340 -0.001 0.000 0.275 236 L C 0.454 177.250 176.870 -0.124 0.000 1.128 236 L CA 0.298 55.149 54.840 0.017 0.000 0.875 236 L CB 0.191 42.154 42.059 -0.160 0.000 1.171 236 L HN 0.393 nan 8.230 nan 0.000 0.463 237 M N 6.426 125.903 119.600 -0.205 0.000 3.011 237 M HA 0.210 4.690 4.480 -0.001 0.000 0.292 237 M C 0.642 176.419 176.300 -0.871 0.000 1.440 237 M CA -0.009 54.825 55.300 -0.778 0.000 1.552 237 M CB 0.111 32.428 32.600 -0.471 0.000 1.187 237 M HN 0.772 nan 8.290 nan 0.000 0.520 238 A N 4.077 126.431 122.820 -0.776 0.000 3.118 238 A HA 0.440 4.760 4.320 -0.001 0.000 0.256 238 A C -0.772 176.288 177.584 -0.872 0.000 1.667 238 A CA -0.233 51.527 52.037 -0.461 0.000 1.338 238 A CB -0.827 18.061 19.000 -0.186 0.000 1.127 238 A HN 0.755 nan 8.150 nan 0.000 0.634 239 Y N -4.521 115.239 120.300 -0.899 0.000 2.818 239 Y HA 0.499 5.049 4.550 -0.001 0.000 0.341 239 Y C -0.394 175.167 175.900 -0.566 0.000 1.283 239 Y CA -1.906 55.672 58.100 -0.869 0.000 1.075 239 Y CB 0.044 38.295 38.460 -0.349 0.000 1.370 239 Y HN 0.188 nan 8.280 nan 0.000 0.448 240 D N -0.198 120.266 120.400 0.106 0.000 2.772 240 D HA -0.178 4.461 4.640 -0.001 0.000 0.233 240 D C 0.262 176.803 176.300 0.402 0.000 1.143 240 D CA 1.049 55.238 54.000 0.314 0.000 0.700 240 D CB -1.240 39.716 40.800 0.260 0.000 1.076 240 D HN 0.476 nan 8.370 nan 0.000 0.430 241 F N 0.259 120.363 119.950 0.257 0.000 2.367 241 F HA 0.050 4.577 4.527 -0.001 0.000 0.298 241 F C 1.827 177.918 175.800 0.484 0.000 1.094 241 F CA 0.672 58.807 58.000 0.225 0.000 1.409 241 F CB -0.252 38.923 39.000 0.291 0.000 1.064 241 F HN 0.044 nan 8.300 nan 0.000 0.528 242 S N -1.364 114.681 115.700 0.575 0.000 2.549 242 S HA 0.880 5.350 4.470 -0.001 0.000 0.280 242 S C -0.319 174.167 174.600 -0.190 0.000 1.109 242 S CA -0.132 58.253 58.200 0.308 0.000 0.905 242 S CB 2.490 65.865 63.200 0.292 0.000 1.081 242 S HN 0.402 nan 8.310 nan 0.000 0.477 243 G N 0.670 108.850 108.800 -1.035 0.000 2.341 243 G HA2 0.412 4.371 3.960 -0.001 0.000 0.299 243 G HA3 0.412 4.371 3.960 -0.001 0.000 0.299 243 G C 0.506 174.649 174.900 -1.262 0.000 1.274 243 G CA 0.059 44.285 45.100 -1.457 0.000 0.853 243 G HN 1.498 nan 8.290 nan 0.000 0.493 244 S N -1.015 114.271 115.700 -0.691 0.000 2.413 244 S HA -0.260 4.209 4.470 -0.001 0.000 0.237 244 S C 2.005 176.715 174.600 0.184 0.000 1.044 244 S CA 2.628 60.814 58.200 -0.024 0.000 1.024 244 S CB -0.868 62.393 63.200 0.103 0.000 0.829 244 S HN 1.305 nan 8.310 nan 0.000 0.475 245 W N 2.027 123.463 121.300 0.226 0.000 2.611 245 W HA 0.372 5.031 4.660 -0.001 0.000 0.251 245 W C -0.042 176.623 176.519 0.244 0.000 1.265 245 W CA -0.037 57.422 57.345 0.190 0.000 1.295 245 W CB -0.514 29.017 29.460 0.120 0.000 1.129 245 W HN 0.027 nan 8.180 nan 0.000 0.630 246 D N 0.694 121.188 120.400 0.156 0.000 2.437 246 D HA 0.159 4.798 4.640 -0.001 0.000 0.259 246 D C 0.563 177.081 176.300 0.364 0.000 1.118 246 D CA -0.501 53.661 54.000 0.269 0.000 1.017 246 D CB 1.469 42.362 40.800 0.156 0.000 1.120 246 D HN -0.069 nan 8.370 nan 0.000 0.541 247 K N -0.569 119.980 120.400 0.248 0.000 2.354 247 K HA 0.223 4.543 4.320 -0.001 0.000 0.194 247 K C -0.070 176.658 176.600 0.213 0.000 1.045 247 K CA 0.080 56.443 56.287 0.127 0.000 1.026 247 K CB 1.001 33.523 32.500 0.037 0.000 0.866 247 K HN 0.024 nan 8.250 nan 0.000 0.530 248 V N 1.589 121.636 119.914 0.222 0.000 2.680 248 V HA 0.159 4.279 4.120 -0.001 0.000 0.309 248 V C -0.593 175.365 176.094 -0.226 0.000 1.052 248 V CA -0.952 61.384 62.300 0.060 0.000 0.908 248 V CB 1.991 33.788 31.823 -0.044 0.000 1.001 248 V HN 0.266 nan 8.190 nan 0.000 0.431 249 S N 3.480 118.817 115.700 -0.606 0.000 2.533 249 S HA 0.656 5.126 4.470 -0.001 0.000 0.282 249 S C 0.146 174.140 174.600 -1.009 0.000 1.304 249 S CA 0.113 57.357 58.200 -1.594 0.000 1.063 249 S CB 1.131 63.449 63.200 -1.471 0.000 0.881 249 S HN 1.233 nan 8.310 nan 0.000 0.493 250 G N 1.094 109.345 108.800 -0.914 0.000 3.015 250 G HA2 0.558 4.518 3.960 -0.001 0.000 0.281 250 G HA3 0.558 4.518 3.960 -0.001 0.000 0.281 250 G C -1.559 173.194 174.900 -0.245 0.000 1.386 250 G CA -1.079 43.758 45.100 -0.438 0.000 0.959 250 G HN 0.848 nan 8.290 nan 0.000 0.522 251 H N -0.002 119.094 119.070 0.044 0.000 2.646 251 H HA 0.271 4.826 4.556 -0.001 0.000 0.325 251 H C 1.282 176.771 175.328 0.268 0.000 1.075 251 H CA -0.196 55.940 56.048 0.146 0.000 1.421 251 H CB 1.744 31.593 29.762 0.144 0.000 1.461 251 H HN 0.491 nan 8.280 nan 0.000 0.525 252 M N 0.886 120.699 119.600 0.354 0.000 2.441 252 M HA 0.145 4.625 4.480 -0.001 0.000 0.244 252 M C 0.173 176.517 176.300 0.074 0.000 1.122 252 M CA 0.584 56.063 55.300 0.298 0.000 1.041 252 M CB 0.741 33.468 32.600 0.210 0.000 1.438 252 M HN 0.321 nan 8.290 nan 0.000 0.484 253 S N -0.461 115.279 115.700 0.067 0.000 3.022 253 S HA 0.252 4.721 4.470 -0.001 0.000 0.247 253 S C -0.565 174.089 174.600 0.091 0.000 0.845 253 S CA -0.989 57.079 58.200 -0.220 0.000 1.104 253 S CB -1.335 61.758 63.200 -0.178 0.000 1.228 253 S HN 0.619 nan 8.310 nan 0.000 0.532 254 N N 1.008 119.899 118.700 0.317 0.000 2.508 254 N HA 0.179 4.919 4.740 -0.001 0.000 0.264 254 N C 0.996 176.545 175.510 0.064 0.000 1.216 254 N CA -0.410 52.713 53.050 0.121 0.000 0.943 254 N CB 1.157 39.690 38.487 0.077 0.000 1.113 254 N HN 0.010 nan 8.380 nan 0.000 0.447 255 V N 0.757 120.568 119.914 -0.172 0.000 2.302 255 V HA 0.029 4.148 4.120 -0.001 0.000 0.243 255 V C 0.454 176.207 176.094 -0.568 0.000 1.036 255 V CA 1.266 63.251 62.300 -0.525 0.000 1.020 255 V CB -0.630 30.685 31.823 -0.847 0.000 0.657 255 V HN 0.561 nan 8.190 nan 0.000 0.453 256 F N -0.521 119.371 119.950 -0.097 0.000 2.522 256 F HA 0.529 5.055 4.527 -0.001 0.000 0.324 256 F C -2.448 173.332 175.800 -0.033 0.000 1.077 256 F CA -2.861 55.103 58.000 -0.061 0.000 0.944 256 F CB 1.105 40.079 39.000 -0.042 0.000 1.175 256 F HN -0.120 nan 8.300 nan 0.000 0.468 257 P HA -0.024 nan 4.420 nan 0.000 0.264 257 P C -0.584 176.767 177.300 0.085 0.000 1.193 257 P CA -0.028 63.128 63.100 0.093 0.000 0.763 257 P CB 0.818 32.550 31.700 0.053 0.000 0.810 258 S N 1.885 117.630 115.700 0.075 0.000 2.455 258 S HA 0.116 4.585 4.470 -0.001 0.000 0.278 258 S C 1.331 175.947 174.600 0.027 0.000 1.216 258 S CA -0.144 58.093 58.200 0.061 0.000 1.055 258 S CB -0.412 62.842 63.200 0.091 0.000 0.939 258 S HN 0.507 nan 8.310 nan 0.000 0.494 259 T N 1.844 116.405 114.554 0.012 0.000 2.942 259 T HA -0.106 4.244 4.350 -0.001 0.000 0.265 259 T C 2.139 176.837 174.700 -0.004 0.000 1.062 259 T CA 1.357 63.455 62.100 -0.003 0.000 1.139 259 T CB -0.882 67.978 68.868 -0.013 0.000 0.883 259 T HN 0.759 nan 8.240 nan 0.000 0.468 260 T N -0.202 114.354 114.554 0.003 0.000 2.812 260 T HA 0.008 4.358 4.350 -0.001 0.000 0.264 260 T C 1.169 175.867 174.700 -0.003 0.000 1.042 260 T CA 0.762 62.862 62.100 0.000 0.000 1.140 260 T CB -0.275 68.597 68.868 0.006 0.000 0.870 260 T HN 0.427 nan 8.240 nan 0.000 0.445 261 K N 1.292 121.695 120.400 0.005 0.000 2.954 261 K HA 0.373 4.692 4.320 -0.001 0.000 0.171 261 K C -2.422 174.171 176.600 -0.012 0.000 1.079 261 K CA -2.089 54.193 56.287 -0.008 0.000 0.908 261 K CB 1.394 33.892 32.500 -0.003 0.000 1.142 261 K HN 0.042 nan 8.250 nan 0.000 0.613 262 P HA -0.280 nan 4.420 nan 0.000 0.216 262 P C 0.926 178.199 177.300 -0.045 0.000 1.154 262 P CA 1.301 64.384 63.100 -0.029 0.000 0.865 262 P CB 0.219 31.897 31.700 -0.036 0.000 0.789 263 E N 0.116 120.282 120.200 -0.056 0.000 2.265 263 E HA -0.154 4.196 4.350 -0.001 0.000 0.196 263 E C 1.599 178.137 176.600 -0.104 0.000 0.996 263 E CA 1.855 58.210 56.400 -0.075 0.000 0.832 263 E CB -1.172 28.482 29.700 -0.077 0.000 0.756 263 E HN 0.363 nan 8.360 nan 0.000 0.491 264 S N 0.532 116.168 115.700 -0.107 0.000 2.527 264 S HA -0.017 4.452 4.470 -0.001 0.000 0.222 264 S C 1.141 175.713 174.600 -0.046 0.000 0.985 264 S CA 0.556 58.643 58.200 -0.187 0.000 0.921 264 S CB -0.418 62.651 63.200 -0.219 0.000 0.772 264 S HN 0.307 nan 8.310 nan 0.000 0.529 265 T N -0.575 114.004 114.554 0.041 0.000 3.410 265 T HA 0.456 4.805 4.350 -0.001 0.000 0.328 265 T C -1.854 172.837 174.700 -0.015 0.000 1.567 265 T CA -1.431 60.732 62.100 0.106 0.000 1.626 265 T CB 1.337 70.294 68.868 0.148 0.000 0.939 265 T HN 0.010 nan 8.240 nan 0.000 0.656 266 P HA -0.008 nan 4.420 nan 0.000 0.219 266 P C -0.139 176.749 177.300 -0.685 0.000 1.146 266 P CA 0.825 63.756 63.100 -0.281 0.000 0.808 266 P CB 0.046 31.673 31.700 -0.122 0.000 0.779 267 F N -0.790 119.029 119.950 -0.218 0.000 2.764 267 F HA 0.524 5.051 4.527 -0.001 0.000 0.347 267 F C 0.246 175.709 175.800 -0.562 0.000 1.151 267 F CA -0.501 57.173 58.000 -0.544 0.000 1.021 267 F CB 1.385 39.710 39.000 -1.124 0.000 1.438 267 F HN -0.274 nan 8.300 nan 0.000 0.516 268 S N -1.552 113.850 115.700 -0.498 0.000 2.556 268 S HA 0.274 4.744 4.470 -0.001 0.000 0.280 268 S C -0.401 174.108 174.600 -0.152 0.000 1.141 268 S CA -0.572 57.495 58.200 -0.222 0.000 0.883 268 S CB 1.119 64.267 63.200 -0.086 0.000 1.103 268 S HN 0.448 nan 8.310 nan 0.000 0.453 269 S N 1.643 117.357 115.700 0.022 0.000 2.359 269 S HA -0.217 4.252 4.470 -0.001 0.000 0.223 269 S C 1.419 175.933 174.600 -0.144 0.000 1.039 269 S CA 2.113 60.295 58.200 -0.031 0.000 1.042 269 S CB -0.836 62.221 63.200 -0.238 0.000 0.915 269 S HN 0.945 nan 8.310 nan 0.000 0.439 270 D N 1.084 121.318 120.400 -0.277 0.000 2.133 270 D HA -0.194 4.446 4.640 -0.001 0.000 0.195 270 D C 1.916 178.232 176.300 0.026 0.000 0.997 270 D CA 1.514 55.442 54.000 -0.120 0.000 0.840 270 D CB -0.129 40.586 40.800 -0.141 0.000 0.947 270 D HN 0.212 nan 8.370 nan 0.000 0.452 271 K N 0.523 120.937 120.400 0.022 0.000 2.026 271 K HA -0.054 4.266 4.320 -0.001 0.000 0.208 271 K C 1.839 178.491 176.600 0.087 0.000 1.048 271 K CA 1.752 58.083 56.287 0.074 0.000 0.929 271 K CB -0.893 31.649 32.500 0.069 0.000 0.713 271 K HN 0.146 nan 8.250 nan 0.000 0.439 272 A N 0.231 123.092 122.820 0.070 0.000 1.865 272 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 272 A C 2.378 179.817 177.584 -0.243 0.000 1.191 272 A CA 2.087 54.089 52.037 -0.058 0.000 0.623 272 A CB -0.964 18.025 19.000 -0.018 0.000 0.826 272 A HN 0.133 nan 8.150 nan 0.000 0.444 273 V N 1.604 121.407 119.914 -0.184 0.000 2.237 273 V HA -0.324 3.796 4.120 -0.001 0.000 0.245 273 V C 2.594 178.645 176.094 -0.072 0.000 1.046 273 V CA 2.525 64.722 62.300 -0.172 0.000 1.007 273 V CB -0.942 30.879 31.823 -0.002 0.000 0.638 273 V HN 0.863 nan 8.190 nan 0.000 0.445 274 K N -0.041 120.359 120.400 0.000 0.000 2.283 274 K HA -0.193 4.126 4.320 -0.001 0.000 0.202 274 K C 1.435 178.032 176.600 -0.005 0.000 1.048 274 K CA 1.944 58.238 56.287 0.012 0.000 0.948 274 K CB -0.361 32.170 32.500 0.053 0.000 0.742 274 K HN 0.354 nan 8.250 nan 0.000 0.458 275 D N 0.365 120.751 120.400 -0.022 0.000 2.149 275 D HA -0.083 4.556 4.640 -0.001 0.000 0.201 275 D C 1.492 177.731 176.300 -0.101 0.000 0.972 275 D CA 0.863 54.834 54.000 -0.048 0.000 0.835 275 D CB -0.135 40.629 40.800 -0.062 0.000 0.966 275 D HN 0.213 nan 8.370 nan 0.000 0.476 276 Y N 0.713 120.786 120.300 -0.378 0.000 2.200 276 Y HA -0.022 4.528 4.550 -0.001 0.000 0.290 276 Y C 2.284 178.014 175.900 -0.283 0.000 1.137 276 Y CA 0.428 58.286 58.100 -0.402 0.000 1.163 276 Y CB -0.459 37.711 38.460 -0.484 0.000 0.988 276 Y HN -0.001 nan 8.280 nan 0.000 0.518 277 I N -0.435 120.112 120.570 -0.037 0.000 2.202 277 I HA -0.310 3.860 4.170 -0.001 0.000 0.242 277 I C 2.155 178.241 176.117 -0.052 0.000 1.091 277 I CA 1.422 62.690 61.300 -0.053 0.000 1.368 277 I CB -0.333 37.644 38.000 -0.039 0.000 1.058 277 I HN 0.044 nan 8.210 nan 0.000 0.410 278 K N 0.909 121.284 120.400 -0.041 0.000 2.152 278 K HA -0.123 4.197 4.320 -0.001 0.000 0.206 278 K C 2.087 178.656 176.600 -0.051 0.000 1.048 278 K CA 1.423 57.690 56.287 -0.034 0.000 0.933 278 K CB -0.246 32.244 32.500 -0.016 0.000 0.721 278 K HN 0.325 nan 8.250 nan 0.000 0.447 279 A N -0.343 122.425 122.820 -0.086 0.000 2.067 279 A HA 0.088 4.408 4.320 -0.001 0.000 0.219 279 A C 1.468 178.991 177.584 -0.103 0.000 1.158 279 A CA 1.351 53.322 52.037 -0.110 0.000 0.661 279 A CB -0.294 18.585 19.000 -0.201 0.000 0.801 279 A HN 0.415 nan 8.150 nan 0.000 0.452 280 G N -2.359 106.380 108.800 -0.100 0.000 2.148 280 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.157 280 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.157 280 G C -0.057 174.789 174.900 -0.091 0.000 1.012 280 G CA -0.104 44.950 45.100 -0.075 0.000 0.677 280 G HN 0.669 nan 8.290 nan 0.000 0.506 281 V N 1.727 121.548 119.914 -0.154 0.000 2.498 281 V HA 0.413 4.532 4.120 -0.001 0.000 0.279 281 V C -1.548 174.488 176.094 -0.098 0.000 1.048 281 V CA -1.478 60.715 62.300 -0.179 0.000 0.967 281 V CB 1.421 32.974 31.823 -0.450 0.000 0.988 281 V HN 0.117 nan 8.190 nan 0.000 0.473 282 P HA 0.033 nan 4.420 nan 0.000 0.260 282 P C 0.603 177.892 177.300 -0.019 0.000 1.185 282 P CA 0.294 63.387 63.100 -0.012 0.000 0.763 282 P CB 0.685 32.400 31.700 0.025 0.000 0.776 283 A N 5.217 128.021 122.820 -0.027 0.000 1.948 283 A HA -0.245 4.075 4.320 -0.001 0.000 0.220 283 A C 1.903 179.492 177.584 0.009 0.000 1.177 283 A CA 1.915 53.936 52.037 -0.027 0.000 0.636 283 A CB -1.154 17.825 19.000 -0.035 0.000 0.815 283 A HN 0.703 nan 8.150 nan 0.000 0.449 284 N N -0.132 118.581 118.700 0.021 0.000 2.519 284 N HA -0.152 4.588 4.740 -0.001 0.000 0.186 284 N C 1.047 176.605 175.510 0.080 0.000 1.062 284 N CA 1.350 54.423 53.050 0.039 0.000 0.910 284 N CB -0.266 38.227 38.487 0.009 0.000 0.958 284 N HN 0.570 nan 8.380 nan 0.000 0.445 285 K N 0.216 120.685 120.400 0.115 0.000 2.404 285 K HA 0.290 4.609 4.320 -0.001 0.000 0.194 285 K C 0.210 176.985 176.600 0.293 0.000 1.023 285 K CA 0.025 56.457 56.287 0.241 0.000 1.094 285 K CB 0.652 33.337 32.500 0.307 0.000 0.841 285 K HN 0.230 nan 8.250 nan 0.000 0.523 286 I N 2.258 122.908 120.570 0.134 0.000 2.301 286 I HA 0.103 4.273 4.170 -0.001 0.000 0.292 286 I C -0.357 175.816 176.117 0.094 0.000 1.046 286 I CA -0.765 60.589 61.300 0.091 0.000 1.282 286 I CB 1.216 39.167 38.000 -0.082 0.000 1.409 286 I HN -0.286 nan 8.210 nan 0.000 0.484 287 V N 7.208 127.212 119.914 0.151 0.000 2.383 287 V HA 0.188 4.308 4.120 -0.001 0.000 0.275 287 V C 0.257 176.369 176.094 0.030 0.000 1.036 287 V CA -0.651 61.694 62.300 0.077 0.000 0.889 287 V CB 1.795 33.677 31.823 0.097 0.000 0.985 287 V HN 0.512 nan 8.190 nan 0.000 0.459 288 L N 5.697 126.894 121.223 -0.044 0.000 2.385 288 L HA 0.435 4.775 4.340 -0.001 0.000 0.281 288 L C 0.850 177.631 176.870 -0.149 0.000 1.106 288 L CA 0.472 55.259 54.840 -0.089 0.000 0.856 288 L CB 0.368 42.384 42.059 -0.071 0.000 1.186 288 L HN 0.794 nan 8.230 nan 0.000 0.453 289 G N 6.316 115.055 108.800 -0.102 0.000 2.398 289 G HA2 0.382 4.342 3.960 -0.001 0.000 0.246 289 G HA3 0.382 4.342 3.960 -0.001 0.000 0.246 289 G C -0.379 174.530 174.900 0.016 0.000 1.289 289 G CA -0.446 44.645 45.100 -0.015 0.000 0.869 289 G HN 0.712 nan 8.290 nan 0.000 0.543 290 M N 4.027 123.653 119.600 0.043 0.000 2.393 290 M HA 0.328 4.808 4.480 -0.001 0.000 0.299 290 M C -2.402 173.991 176.300 0.155 0.000 1.103 290 M CA -1.946 53.381 55.300 0.044 0.000 0.910 290 M CB 3.584 36.092 32.600 -0.153 0.000 1.659 290 M HN 0.306 nan 8.290 nan 0.000 0.445 291 P HA 0.203 nan 4.420 nan 0.000 0.278 291 P C -0.643 176.616 177.300 -0.067 0.000 1.238 291 P CA -0.219 62.694 63.100 -0.311 0.000 0.794 291 P CB 1.023 32.197 31.700 -0.876 0.000 0.955 292 L N 2.301 123.583 121.223 0.098 0.000 2.965 292 L HA 0.240 4.580 4.340 -0.001 0.000 0.254 292 L C 0.128 177.166 176.870 0.280 0.000 1.220 292 L CA -0.360 54.588 54.840 0.180 0.000 1.023 292 L CB -0.462 41.732 42.059 0.225 0.000 1.355 292 L HN 0.458 nan 8.230 nan 0.000 0.545 293 Y N -2.435 117.988 120.300 0.204 0.000 2.665 293 Y HA 0.912 5.462 4.550 -0.001 0.000 0.336 293 Y C -0.016 176.021 175.900 0.228 0.000 1.085 293 Y CA -1.547 56.684 58.100 0.218 0.000 1.096 293 Y CB 1.056 39.630 38.460 0.190 0.000 1.301 293 Y HN -0.163 nan 8.280 nan 0.000 0.493 294 G N 0.742 109.751 108.800 0.348 0.000 2.620 294 G HA2 0.614 4.574 3.960 -0.001 0.000 0.301 294 G HA3 0.614 4.574 3.960 -0.001 0.000 0.301 294 G C -1.756 173.338 174.900 0.324 0.000 1.347 294 G CA -1.486 43.788 45.100 0.290 0.000 0.971 294 G HN 0.624 nan 8.290 nan 0.000 0.488 295 R N 0.537 121.144 120.500 0.178 0.000 2.294 295 R HA 0.615 4.955 4.340 -0.001 0.000 0.319 295 R C 0.122 176.225 176.300 -0.327 0.000 0.984 295 R CA -0.369 55.702 56.100 -0.049 0.000 0.861 295 R CB 1.863 32.071 30.300 -0.153 0.000 1.104 295 R HN 0.622 nan 8.270 nan 0.000 0.451 296 A N 3.355 125.942 122.820 -0.389 0.000 2.279 296 A HA 0.729 5.049 4.320 -0.001 0.000 0.303 296 A C -0.899 176.094 177.584 -0.985 0.000 1.108 296 A CA -0.342 51.369 52.037 -0.543 0.000 0.830 296 A CB 0.533 19.429 19.000 -0.174 0.000 1.106 296 A HN 0.614 nan 8.150 nan 0.000 0.493 297 F N -0.189 119.505 119.950 -0.426 0.000 2.561 297 F HA 0.606 5.133 4.527 -0.001 0.000 0.313 297 F C 0.448 176.288 175.800 0.066 0.000 1.126 297 F CA -0.298 57.535 58.000 -0.278 0.000 0.918 297 F CB 2.195 40.873 39.000 -0.537 0.000 1.199 297 F HN 0.741 nan 8.300 nan 0.000 0.444 298 A N 1.077 124.240 122.820 0.572 0.000 2.320 298 A HA 0.711 5.030 4.320 -0.001 0.000 0.334 298 A C 0.181 178.025 177.584 0.434 0.000 1.147 298 A CA -0.647 51.744 52.037 0.590 0.000 0.820 298 A CB 0.592 19.880 19.000 0.480 0.000 1.218 298 A HN 1.030 nan 8.150 nan 0.000 0.482 299 S N 0.134 116.031 115.700 0.328 0.000 3.667 299 S HA -0.122 4.347 4.470 -0.001 0.000 0.405 299 S C 0.187 174.930 174.600 0.238 0.000 0.913 299 S CA 1.048 59.387 58.200 0.231 0.000 1.288 299 S CB -1.988 61.306 63.200 0.157 0.000 0.905 299 S HN 1.394 nan 8.310 nan 0.000 0.550 300 T N -0.763 113.959 114.554 0.280 0.000 2.907 300 T HA 0.540 4.889 4.350 -0.001 0.000 0.292 300 T C 0.532 175.336 174.700 0.173 0.000 1.043 300 T CA -1.009 61.211 62.100 0.200 0.000 1.003 300 T CB 1.752 70.718 68.868 0.164 0.000 1.084 300 T HN 0.006 nan 8.240 nan 0.000 0.483 301 D N 0.496 120.887 120.400 -0.015 0.000 2.259 301 D HA 0.314 4.954 4.640 -0.001 0.000 0.216 301 D C 1.149 177.117 176.300 -0.552 0.000 0.961 301 D CA 1.083 55.026 54.000 -0.095 0.000 0.878 301 D CB 0.377 41.122 40.800 -0.091 0.000 1.009 301 D HN 0.846 nan 8.370 nan 0.000 0.490 302 G N -0.083 108.391 108.800 -0.544 0.000 2.348 302 G HA2 0.254 4.214 3.960 -0.001 0.000 0.296 302 G HA3 0.254 4.214 3.960 -0.001 0.000 0.296 302 G C -1.486 173.057 174.900 -0.595 0.000 1.258 302 G CA -0.832 43.787 45.100 -0.802 0.000 0.868 302 G HN 0.045 nan 8.290 nan 0.000 0.488 303 I N 1.543 121.688 120.570 -0.708 0.000 2.775 303 I HA 0.379 4.548 4.170 -0.001 0.000 0.290 303 I C 1.594 177.441 176.117 -0.450 0.000 1.203 303 I CA 2.294 63.177 61.300 -0.695 0.000 1.433 303 I CB 0.871 38.376 38.000 -0.825 0.000 1.354 303 I HN 2.139 nan 8.210 nan 0.000 0.579 304 G N 3.312 111.848 108.800 -0.439 0.000 2.179 304 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.260 304 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.260 304 G C 0.388 175.160 174.900 -0.214 0.000 0.977 304 G CA 0.503 45.431 45.100 -0.287 0.000 0.641 304 G HN 1.037 nan 8.290 nan 0.000 0.533 305 T N -0.993 113.425 114.554 -0.227 0.000 2.936 305 T HA 0.728 5.078 4.350 -0.001 0.000 0.282 305 T C 0.768 175.430 174.700 -0.063 0.000 1.003 305 T CA 0.502 62.523 62.100 -0.132 0.000 1.005 305 T CB 1.635 70.424 68.868 -0.133 0.000 1.097 305 T HN 1.307 nan 8.240 nan 0.000 0.532 306 S N 0.606 116.304 115.700 -0.003 0.000 2.585 306 S HA 0.565 5.035 4.470 -0.001 0.000 0.273 306 S C -0.333 174.356 174.600 0.150 0.000 1.339 306 S CA -0.916 57.319 58.200 0.059 0.000 1.028 306 S CB -0.449 62.742 63.200 -0.016 0.000 0.906 306 S HN 0.903 nan 8.310 nan 0.000 0.528 307 F N -0.982 118.960 119.950 -0.013 0.000 2.650 307 F HA 0.813 5.339 4.527 -0.001 0.000 0.320 307 F C -0.917 174.930 175.800 0.079 0.000 1.091 307 F CA -1.308 56.727 58.000 0.059 0.000 0.962 307 F CB 1.721 40.798 39.000 0.129 0.000 1.363 307 F HN 0.600 nan 8.300 nan 0.000 0.482 308 N N 0.652 119.317 118.700 -0.059 0.000 2.500 308 N HA 0.562 5.301 4.740 -0.001 0.000 0.291 308 N C -0.561 174.998 175.510 0.083 0.000 1.092 308 N CA 0.502 53.464 53.050 -0.147 0.000 0.890 308 N CB 1.894 40.346 38.487 -0.058 0.000 1.466 308 N HN 1.409 nan 8.380 nan 0.000 0.507 309 G N 0.578 109.440 108.800 0.102 0.000 2.730 309 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.686 309 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.686 309 G C 0.224 175.376 174.900 0.421 0.000 1.343 309 G CA -0.262 44.973 45.100 0.225 0.000 0.826 309 G HN 1.358 nan 8.290 nan 0.000 0.582 310 V N -1.662 118.444 119.914 0.320 0.000 3.398 310 V HA 0.701 4.820 4.120 -0.001 0.000 0.298 310 V C 1.773 178.127 176.094 0.434 0.000 1.496 310 V CA 1.283 63.753 62.300 0.283 0.000 1.044 310 V CB -0.127 31.743 31.823 0.078 0.000 0.880 310 V HN 3.042 nan 8.190 nan 0.000 0.443 311 G N 0.569 109.590 108.800 0.369 0.000 2.593 311 G HA2 0.109 4.069 3.960 -0.001 0.000 0.237 311 G HA3 0.109 4.069 3.960 -0.001 0.000 0.237 311 G C 0.444 175.471 174.900 0.211 0.000 1.312 311 G CA 0.033 45.316 45.100 0.304 0.000 0.896 311 G HN 1.436 nan 8.290 nan 0.000 0.574 312 G N -1.202 107.738 108.800 0.233 0.000 2.624 312 G HA2 0.866 4.826 3.960 -0.001 0.000 0.217 312 G HA3 0.866 4.826 3.960 -0.001 0.000 0.217 312 G C 0.623 175.265 174.900 -0.430 0.000 1.506 312 G CA 0.743 45.841 45.100 -0.003 0.000 1.072 312 G HN 2.335 nan 8.290 nan 0.000 0.568 313 G N -3.100 104.974 108.800 -1.210 0.000 2.441 313 G HA2 0.403 4.362 3.960 -0.001 0.000 0.294 313 G HA3 0.403 4.362 3.960 -0.001 0.000 0.294 313 G C 0.449 174.391 174.900 -1.597 0.000 1.393 313 G CA 0.680 44.548 45.100 -2.053 0.000 0.796 313 G HN 0.602 nan 8.290 nan 0.000 0.494 314 S N -1.220 113.845 115.700 -1.059 0.000 2.414 314 S HA 0.045 4.515 4.470 -0.001 0.000 0.227 314 S C 1.101 175.007 174.600 -1.156 0.000 1.022 314 S CA 1.622 59.331 58.200 -0.819 0.000 0.958 314 S CB -0.064 62.826 63.200 -0.517 0.000 0.797 314 S HN 0.592 nan 8.310 nan 0.000 0.493 315 W N 0.909 122.095 121.300 -0.190 0.000 3.377 315 W HA 0.291 4.950 4.660 -0.001 0.000 0.207 315 W C 0.563 177.011 176.519 -0.119 0.000 1.070 315 W CA -0.532 56.757 57.345 -0.094 0.000 1.436 315 W CB 0.578 30.032 29.460 -0.011 0.000 0.721 315 W HN 0.112 nan 8.180 nan 0.000 0.816 316 E N 0.623 120.810 120.200 -0.022 0.000 2.445 316 E HA 0.412 4.761 4.350 -0.001 0.000 0.273 316 E C -1.094 175.405 176.600 -0.168 0.000 0.961 316 E CA -0.969 55.400 56.400 -0.052 0.000 0.807 316 E CB 1.028 30.729 29.700 0.002 0.000 1.362 316 E HN -0.134 nan 8.360 nan 0.000 0.453 317 N N -0.820 117.812 118.700 -0.113 0.000 2.530 317 N HA 0.380 5.119 4.740 -0.001 0.000 0.277 317 N C 0.561 176.007 175.510 -0.107 0.000 1.168 317 N CA 0.741 53.720 53.050 -0.118 0.000 0.979 317 N CB 1.061 39.529 38.487 -0.031 0.000 1.141 317 N HN 0.836 nan 8.380 nan 0.000 0.459 318 G N -0.117 108.623 108.800 -0.099 0.000 2.168 318 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.263 318 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.263 318 G C -0.338 174.492 174.900 -0.115 0.000 0.977 318 G CA 0.190 45.248 45.100 -0.071 0.000 0.659 318 G HN 0.446 nan 8.290 nan 0.000 0.533 319 V N -0.371 119.394 119.914 -0.249 0.000 2.525 319 V HA 0.709 4.829 4.120 -0.001 0.000 0.299 319 V C -0.623 175.288 176.094 -0.305 0.000 1.034 319 V CA -0.896 61.343 62.300 -0.102 0.000 0.863 319 V CB 1.412 33.200 31.823 -0.059 0.000 0.999 319 V HN 0.312 nan 8.190 nan 0.000 0.423 320 W N 1.823 123.199 121.300 0.126 0.000 2.702 320 W HA 0.561 5.221 4.660 -0.001 0.000 0.331 320 W C -0.179 176.421 176.519 0.136 0.000 1.049 320 W CA -0.584 56.806 57.345 0.075 0.000 1.230 320 W CB 1.266 30.731 29.460 0.008 0.000 1.408 320 W HN 0.431 nan 8.180 nan 0.000 0.492 321 D N 1.757 122.357 120.400 0.334 0.000 2.389 321 D HA -0.086 4.553 4.640 -0.001 0.000 0.247 321 D C 0.859 177.284 176.300 0.208 0.000 1.128 321 D CA 0.017 54.199 54.000 0.303 0.000 0.884 321 D CB 0.659 41.618 40.800 0.266 0.000 1.194 321 D HN 0.466 nan 8.370 nan 0.000 0.441 322 Y N 3.656 124.018 120.300 0.104 0.000 2.193 322 Y HA -0.296 4.254 4.550 -0.001 0.000 0.285 322 Y C 1.948 177.832 175.900 -0.027 0.000 1.166 322 Y CA 1.974 60.071 58.100 -0.005 0.000 1.181 322 Y CB 0.006 38.507 38.460 0.069 0.000 0.976 322 Y HN 0.413 nan 8.280 nan 0.000 0.520 323 K N -0.921 119.321 120.400 -0.264 0.000 2.574 323 K HA -0.100 4.220 4.320 -0.001 0.000 0.193 323 K C 0.568 177.031 176.600 -0.229 0.000 1.035 323 K CA 1.467 57.557 56.287 -0.329 0.000 0.982 323 K CB -0.118 32.321 32.500 -0.102 0.000 0.795 323 K HN 0.273 nan 8.250 nan 0.000 0.491 324 D N 0.250 120.550 120.400 -0.166 0.000 2.349 324 D HA 0.085 4.725 4.640 -0.001 0.000 0.214 324 D C 0.091 176.257 176.300 -0.224 0.000 1.063 324 D CA 0.334 54.263 54.000 -0.119 0.000 0.847 324 D CB 0.273 41.091 40.800 0.030 0.000 0.933 324 D HN 0.158 nan 8.370 nan 0.000 0.513 325 M N 1.614 120.996 119.600 -0.363 0.000 2.314 325 M HA 0.338 4.818 4.480 -0.001 0.000 0.342 325 M C -2.337 173.788 176.300 -0.292 0.000 1.171 325 M CA -2.950 52.079 55.300 -0.452 0.000 1.098 325 M CB 0.742 32.781 32.600 -0.935 0.000 1.559 325 M HN -0.241 nan 8.290 nan 0.000 0.459 326 P HA 0.304 nan 4.420 nan 0.000 0.292 326 P C -1.240 175.992 177.300 -0.113 0.000 1.283 326 P CA -0.518 62.536 63.100 -0.077 0.000 0.835 326 P CB 0.838 32.587 31.700 0.082 0.000 1.017 327 Q N 1.330 121.038 119.800 -0.153 0.000 2.332 327 Q HA 0.106 4.445 4.340 -0.001 0.000 0.263 327 Q C 0.367 176.307 176.000 -0.100 0.000 0.979 327 Q CA -0.085 55.617 55.803 -0.169 0.000 0.885 327 Q CB 0.452 29.034 28.738 -0.260 0.000 1.218 327 Q HN 0.408 nan 8.270 nan 0.000 0.405 328 Q N 0.269 120.012 119.800 -0.095 0.000 2.308 328 Q HA -0.026 4.314 4.340 -0.001 0.000 0.313 328 Q C 0.776 176.738 176.000 -0.064 0.000 1.075 328 Q CA 1.190 56.953 55.803 -0.067 0.000 0.995 328 Q CB 0.159 28.859 28.738 -0.063 0.000 1.107 328 Q HN 1.015 nan 8.270 nan 0.000 0.380 329 G N 1.345 110.117 108.800 -0.045 0.000 2.159 329 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.256 329 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.256 329 G C -0.065 174.806 174.900 -0.049 0.000 0.977 329 G CA -0.020 45.053 45.100 -0.045 0.000 0.652 329 G HN 0.846 nan 8.290 nan 0.000 0.531 330 A N -0.257 122.544 122.820 -0.032 0.000 2.337 330 A HA 0.825 5.145 4.320 -0.001 0.000 0.329 330 A C 0.051 177.654 177.584 0.031 0.000 1.146 330 A CA -0.047 51.984 52.037 -0.010 0.000 0.800 330 A CB 0.843 19.855 19.000 0.019 0.000 1.220 330 A HN 0.904 nan 8.150 nan 0.000 0.472 331 Q N 0.884 120.719 119.800 0.059 0.000 2.256 331 Q HA 0.637 4.977 4.340 -0.001 0.000 0.257 331 Q C -1.004 175.034 176.000 0.063 0.000 0.936 331 Q CA -0.825 55.013 55.803 0.059 0.000 0.903 331 Q CB 1.766 30.542 28.738 0.064 0.000 1.263 331 Q HN 0.295 nan 8.270 nan 0.000 0.440 332 V N 2.642 122.563 119.914 0.011 0.000 2.432 332 V HA 0.334 4.453 4.120 -0.001 0.000 0.275 332 V C -0.152 175.829 176.094 -0.189 0.000 1.043 332 V CA -0.411 61.848 62.300 -0.067 0.000 0.925 332 V CB 1.355 33.170 31.823 -0.013 0.000 0.985 332 V HN 0.888 nan 8.190 nan 0.000 0.466 333 T N 5.122 119.413 114.554 -0.439 0.000 2.794 333 T HA 0.463 4.813 4.350 -0.001 0.000 0.280 333 T C -0.380 174.048 174.700 -0.454 0.000 0.987 333 T CA -0.514 61.289 62.100 -0.495 0.000 0.993 333 T CB 0.994 69.355 68.868 -0.845 0.000 0.939 333 T HN 0.745 nan 8.240 nan 0.000 0.449 334 E N 2.302 122.353 120.200 -0.249 0.000 2.185 334 E HA 0.343 4.692 4.350 -0.001 0.000 0.261 334 E C -1.149 175.381 176.600 -0.117 0.000 0.879 334 E CA -0.784 55.510 56.400 -0.177 0.000 0.756 334 E CB 1.300 30.931 29.700 -0.114 0.000 1.152 334 E HN 0.156 nan 8.360 nan 0.000 0.416 335 L N 3.737 124.899 121.223 -0.101 0.000 2.360 335 L HA 0.173 4.513 4.340 -0.001 0.000 0.265 335 L C 1.133 177.977 176.870 -0.044 0.000 1.066 335 L CA 0.343 55.150 54.840 -0.054 0.000 0.929 335 L CB 0.308 42.348 42.059 -0.032 0.000 1.306 335 L HN 0.609 nan 8.230 nan 0.000 0.434 336 E N 0.628 120.812 120.200 -0.026 0.000 2.085 336 E HA -0.248 4.101 4.350 -0.001 0.000 0.194 336 E C 1.223 177.844 176.600 0.034 0.000 0.994 336 E CA 1.648 58.047 56.400 -0.001 0.000 0.801 336 E CB 0.218 29.920 29.700 0.003 0.000 0.743 336 E HN 0.739 nan 8.360 nan 0.000 0.453 337 D N 1.039 121.455 120.400 0.026 0.000 2.221 337 D HA -0.187 4.453 4.640 -0.001 0.000 0.204 337 D C 1.846 178.216 176.300 0.117 0.000 0.982 337 D CA 1.144 55.166 54.000 0.037 0.000 0.857 337 D CB -0.307 40.488 40.800 -0.007 0.000 0.934 337 D HN 0.452 nan 8.370 nan 0.000 0.475 338 I N -4.165 116.469 120.570 0.106 0.000 4.018 338 I HA 0.518 4.687 4.170 -0.001 0.000 0.337 338 I C 0.638 176.803 176.117 0.079 0.000 1.327 338 I CA -0.246 61.165 61.300 0.185 0.000 1.100 338 I CB 0.114 38.157 38.000 0.070 0.000 1.025 338 I HN -0.012 nan 8.210 nan 0.000 0.396 339 A N 1.586 124.427 122.820 0.036 0.000 2.018 339 A HA 0.162 4.481 4.320 -0.001 0.000 0.263 339 A C 0.294 177.819 177.584 -0.099 0.000 1.361 339 A CA 0.712 52.728 52.037 -0.035 0.000 0.737 339 A CB -1.868 17.104 19.000 -0.046 0.000 1.189 339 A HN 1.430 nan 8.150 nan 0.000 0.304 340 A N 1.164 123.901 122.820 -0.138 0.000 2.520 340 A HA 0.990 5.310 4.320 -0.001 0.000 0.298 340 A C -0.039 177.454 177.584 -0.151 0.000 1.051 340 A CA 0.366 52.283 52.037 -0.200 0.000 0.690 340 A CB 1.246 19.919 19.000 -0.544 0.000 1.281 340 A HN 2.317 nan 8.150 nan 0.000 0.402 341 S N -0.041 115.597 115.700 -0.105 0.000 2.638 341 S HA 0.957 5.427 4.470 -0.001 0.000 0.274 341 S C -0.918 173.627 174.600 -0.092 0.000 1.157 341 S CA -0.552 57.537 58.200 -0.185 0.000 0.826 341 S CB 1.382 64.404 63.200 -0.297 0.000 1.139 341 S HN 1.967 nan 8.310 nan 0.000 0.474 342 Y N -1.699 118.484 120.300 -0.194 0.000 2.641 342 Y HA 0.784 5.334 4.550 -0.001 0.000 0.333 342 Y C -0.814 175.053 175.900 -0.054 0.000 1.174 342 Y CA -1.019 57.000 58.100 -0.135 0.000 1.057 342 Y CB 0.645 39.139 38.460 0.056 0.000 1.322 342 Y HN 0.912 nan 8.280 nan 0.000 0.457 343 S N 1.195 117.109 115.700 0.355 0.000 2.608 343 S HA 0.742 5.212 4.470 -0.001 0.000 0.291 343 S C -1.618 173.268 174.600 0.477 0.000 1.146 343 S CA -0.602 57.812 58.200 0.356 0.000 1.043 343 S CB 2.023 65.456 63.200 0.387 0.000 1.037 343 S HN 0.945 nan 8.310 nan 0.000 0.520 344 Y N 0.852 121.309 120.300 0.262 0.000 2.441 344 Y HA 0.457 5.007 4.550 -0.001 0.000 0.334 344 Y C -1.770 174.220 175.900 0.150 0.000 1.061 344 Y CA -1.009 57.219 58.100 0.214 0.000 1.032 344 Y CB 1.833 40.454 38.460 0.267 0.000 1.266 344 Y HN 0.825 nan 8.280 nan 0.000 0.441 345 D N 5.228 125.235 120.400 -0.654 0.000 2.392 345 D HA 0.184 4.824 4.640 -0.001 0.000 0.228 345 D C 0.593 176.404 176.300 -0.815 0.000 1.074 345 D CA -0.171 53.542 54.000 -0.479 0.000 0.838 345 D CB 1.861 42.538 40.800 -0.205 0.000 1.067 345 D HN 0.665 nan 8.370 nan 0.000 0.511 346 K N 3.222 123.305 120.400 -0.528 0.000 2.063 346 K HA -0.102 4.218 4.320 -0.001 0.000 0.208 346 K C 1.399 177.949 176.600 -0.082 0.000 1.048 346 K CA 1.441 57.614 56.287 -0.190 0.000 0.928 346 K CB 0.103 32.623 32.500 0.034 0.000 0.713 346 K HN 0.445 nan 8.250 nan 0.000 0.442 347 N N -0.105 118.542 118.700 -0.089 0.000 2.083 347 N HA -0.099 4.641 4.740 -0.001 0.000 0.190 347 N C 1.163 176.647 175.510 -0.042 0.000 1.047 347 N CA 1.162 54.186 53.050 -0.042 0.000 0.845 347 N CB -0.078 38.384 38.487 -0.041 0.000 1.025 347 N HN 0.132 nan 8.380 nan 0.000 0.428 348 K N 1.186 121.542 120.400 -0.073 0.000 2.555 348 K HA 0.104 4.424 4.320 -0.001 0.000 0.193 348 K C -0.156 176.456 176.600 0.019 0.000 1.032 348 K CA 0.119 56.380 56.287 -0.044 0.000 1.004 348 K CB 0.176 32.624 32.500 -0.088 0.000 0.804 348 K HN 0.164 nan 8.250 nan 0.000 0.496 349 R N 0.041 120.539 120.500 -0.003 0.000 3.416 349 R HA -0.230 4.110 4.340 -0.001 0.000 0.263 349 R C -1.020 175.478 176.300 0.331 0.000 1.053 349 R CA 0.705 56.904 56.100 0.165 0.000 0.705 349 R CB -2.268 28.159 30.300 0.211 0.000 1.124 349 R HN 0.272 nan 8.270 nan 0.000 0.444 350 Y N 0.483 120.774 120.300 -0.015 0.000 2.350 350 Y HA 0.440 4.989 4.550 -0.001 0.000 0.338 350 Y C -0.561 175.457 175.900 0.196 0.000 0.961 350 Y CA -1.494 56.671 58.100 0.108 0.000 1.100 350 Y CB 1.225 39.694 38.460 0.016 0.000 1.179 350 Y HN 0.131 nan 8.280 nan 0.000 0.454 351 L N 8.086 129.370 121.223 0.101 0.000 2.313 351 L HA 0.587 4.927 4.340 -0.001 0.000 0.283 351 L C -1.279 175.577 176.870 -0.024 0.000 1.013 351 L CA -0.646 54.300 54.840 0.177 0.000 0.816 351 L CB 1.030 43.176 42.059 0.146 0.000 1.236 351 L HN 0.679 nan 8.230 nan 0.000 0.419 352 I N 3.673 124.308 120.570 0.108 0.000 2.439 352 I HA 0.165 4.334 4.170 -0.001 0.000 0.283 352 I C 0.214 176.563 176.117 0.387 0.000 1.023 352 I CA -0.417 60.967 61.300 0.140 0.000 1.100 352 I CB 1.903 39.950 38.000 0.079 0.000 1.238 352 I HN 0.568 nan 8.210 nan 0.000 0.445 353 S N 7.272 123.172 115.700 0.333 0.000 2.455 353 S HA 0.483 4.953 4.470 -0.001 0.000 0.278 353 S C -0.843 173.967 174.600 0.350 0.000 1.216 353 S CA -0.028 58.372 58.200 0.334 0.000 1.055 353 S CB -0.105 63.294 63.200 0.332 0.000 0.939 353 S HN 0.493 nan 8.310 nan 0.000 0.494 354 Y N 1.231 121.625 120.300 0.157 0.000 2.677 354 Y HA 0.568 5.117 4.550 -0.001 0.000 0.334 354 Y C -1.238 174.706 175.900 0.073 0.000 1.196 354 Y CA -1.469 56.688 58.100 0.094 0.000 1.059 354 Y CB 0.457 39.012 38.460 0.158 0.000 1.315 354 Y HN 0.292 nan 8.280 nan 0.000 0.455 355 D N 1.784 122.231 120.400 0.078 0.000 2.210 355 D HA 0.393 5.032 4.640 -0.001 0.000 0.249 355 D C -0.027 176.275 176.300 0.004 0.000 1.062 355 D CA 0.026 53.994 54.000 -0.053 0.000 0.891 355 D CB 1.981 42.742 40.800 -0.065 0.000 1.186 355 D HN 0.761 nan 8.370 nan 0.000 0.432 356 T N -2.761 111.765 114.554 -0.048 0.000 2.923 356 T HA 0.309 4.658 4.350 -0.001 0.000 0.281 356 T C 1.706 176.416 174.700 0.017 0.000 0.995 356 T CA -0.744 61.397 62.100 0.068 0.000 0.985 356 T CB 0.821 69.700 68.868 0.019 0.000 1.114 356 T HN 0.120 nan 8.240 nan 0.000 0.548 357 V N -0.734 119.219 119.914 0.064 0.000 2.407 357 V HA -0.101 4.019 4.120 -0.001 0.000 0.248 357 V C 2.536 178.640 176.094 0.017 0.000 1.055 357 V CA 1.797 64.119 62.300 0.036 0.000 1.049 357 V CB -1.253 30.607 31.823 0.061 0.000 0.662 357 V HN 0.937 nan 8.190 nan 0.000 0.455 358 K N -0.178 120.229 120.400 0.013 0.000 2.057 358 K HA -0.115 4.204 4.320 -0.001 0.000 0.207 358 K C 2.137 178.732 176.600 -0.008 0.000 1.049 358 K CA 1.952 58.240 56.287 0.002 0.000 0.931 358 K CB -0.137 32.359 32.500 -0.007 0.000 0.714 358 K HN 0.461 nan 8.250 nan 0.000 0.440 359 I N 0.972 121.528 120.570 -0.024 0.000 2.353 359 I HA -0.130 4.040 4.170 -0.001 0.000 0.248 359 I C 2.449 178.554 176.117 -0.021 0.000 1.119 359 I CA 1.128 62.407 61.300 -0.034 0.000 1.417 359 I CB -1.431 36.529 38.000 -0.066 0.000 1.078 359 I HN 0.173 nan 8.210 nan 0.000 0.421 360 A N 1.131 123.945 122.820 -0.011 0.000 1.933 360 A HA -0.101 4.219 4.320 -0.001 0.000 0.218 360 A C 2.496 180.097 177.584 0.028 0.000 1.175 360 A CA 1.827 53.875 52.037 0.019 0.000 0.628 360 A CB -1.277 17.742 19.000 0.033 0.000 0.814 360 A HN 0.421 nan 8.150 nan 0.000 0.444 361 G N -0.246 108.564 108.800 0.018 0.000 2.418 361 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.217 361 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.217 361 G C 1.597 176.509 174.900 0.019 0.000 1.158 361 G CA 0.964 46.074 45.100 0.017 0.000 0.771 361 G HN 0.458 nan 8.290 nan 0.000 0.545 362 K N 0.614 121.026 120.400 0.020 0.000 2.211 362 K HA -0.005 4.315 4.320 -0.001 0.000 0.203 362 K C 2.394 179.019 176.600 0.043 0.000 1.050 362 K CA 0.771 57.081 56.287 0.039 0.000 0.945 362 K CB -0.141 32.379 32.500 0.033 0.000 0.732 362 K HN 0.307 nan 8.250 nan 0.000 0.451 363 K N 0.612 121.017 120.400 0.008 0.000 2.031 363 K HA -0.011 4.308 4.320 -0.001 0.000 0.205 363 K C 2.289 178.899 176.600 0.018 0.000 1.049 363 K CA 0.960 57.243 56.287 -0.007 0.000 0.939 363 K CB -0.147 32.329 32.500 -0.040 0.000 0.717 363 K HN 0.053 nan 8.250 nan 0.000 0.438 364 A N 1.863 124.681 122.820 -0.004 0.000 1.892 364 A HA -0.273 4.046 4.320 -0.001 0.000 0.218 364 A C 1.955 179.500 177.584 -0.064 0.000 1.188 364 A CA 1.818 53.821 52.037 -0.058 0.000 0.631 364 A CB -0.588 18.387 19.000 -0.042 0.000 0.822 364 A HN 0.328 nan 8.150 nan 0.000 0.447 365 E N -1.885 118.316 120.200 0.002 0.000 2.086 365 E HA -0.271 4.079 4.350 -0.001 0.000 0.200 365 E C 1.878 178.513 176.600 0.058 0.000 1.012 365 E CA 1.840 58.259 56.400 0.031 0.000 0.812 365 E CB -0.320 29.420 29.700 0.067 0.000 0.743 365 E HN 0.810 nan 8.360 nan 0.000 0.453 366 Y N 0.806 121.085 120.300 -0.036 0.000 2.200 366 Y HA -0.161 4.389 4.550 -0.001 0.000 0.290 366 Y C 1.918 177.787 175.900 -0.052 0.000 1.137 366 Y CA 1.308 59.388 58.100 -0.033 0.000 1.163 366 Y CB -0.024 38.379 38.460 -0.094 0.000 0.988 366 Y HN -0.034 nan 8.280 nan 0.000 0.518 367 I N -0.162 120.409 120.570 0.002 0.000 2.127 367 I HA -0.369 3.800 4.170 -0.001 0.000 0.241 367 I C 2.584 178.643 176.117 -0.098 0.000 1.075 367 I CA 2.043 63.288 61.300 -0.093 0.000 1.334 367 I CB -0.952 36.930 38.000 -0.196 0.000 1.040 367 I HN 0.367 nan 8.210 nan 0.000 0.405 368 T N -0.860 113.606 114.554 -0.148 0.000 2.643 368 T HA -0.209 4.140 4.350 -0.001 0.000 0.264 368 T C 1.950 176.689 174.700 0.065 0.000 1.045 368 T CA 1.190 63.325 62.100 0.057 0.000 1.155 368 T CB -0.403 68.476 68.868 0.019 0.000 0.863 368 T HN 0.003 nan 8.240 nan 0.000 0.420 369 K N 1.860 122.249 120.400 -0.017 0.000 2.089 369 K HA -0.024 4.296 4.320 -0.001 0.000 0.210 369 K C 2.093 178.637 176.600 -0.094 0.000 1.048 369 K CA 1.620 57.881 56.287 -0.043 0.000 0.926 369 K CB -0.458 32.012 32.500 -0.050 0.000 0.714 369 K HN 0.516 nan 8.250 nan 0.000 0.448 370 N N -0.655 117.927 118.700 -0.196 0.000 2.280 370 N HA 0.048 4.787 4.740 -0.001 0.000 0.192 370 N C 0.064 175.516 175.510 -0.096 0.000 1.109 370 N CA 0.789 53.705 53.050 -0.223 0.000 0.855 370 N CB 0.767 38.954 38.487 -0.500 0.000 0.974 370 N HN 0.303 nan 8.380 nan 0.000 0.482 371 G N 2.108 110.911 108.800 0.005 0.000 2.338 371 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.296 371 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.296 371 G C 0.176 175.118 174.900 0.070 0.000 1.040 371 G CA 0.322 45.464 45.100 0.069 0.000 1.004 371 G HN 0.215 nan 8.290 nan 0.000 0.509 372 M N -0.658 119.013 119.600 0.118 0.000 2.267 372 M HA 0.454 4.933 4.480 -0.001 0.000 0.303 372 M C 1.884 178.305 176.300 0.203 0.000 1.164 372 M CA 0.368 55.726 55.300 0.098 0.000 1.060 372 M CB 0.859 33.483 32.600 0.040 0.000 1.455 372 M HN 0.185 nan 8.290 nan 0.000 0.483 373 G N -0.153 108.728 108.800 0.134 0.000 2.625 373 G HA2 0.360 4.319 3.960 -0.001 0.000 0.214 373 G HA3 0.360 4.319 3.960 -0.001 0.000 0.214 373 G C 0.554 175.566 174.900 0.188 0.000 1.132 373 G CA 0.626 45.802 45.100 0.127 0.000 0.782 373 G HN 1.027 nan 8.290 nan 0.000 0.538 374 G N -2.108 106.809 108.800 0.195 0.000 2.298 374 G HA2 0.489 4.448 3.960 -0.001 0.000 0.309 374 G HA3 0.489 4.448 3.960 -0.001 0.000 0.309 374 G C -0.211 174.650 174.900 -0.066 0.000 1.279 374 G CA -0.190 44.974 45.100 0.106 0.000 1.042 374 G HN 1.019 nan 8.290 nan 0.000 0.480 375 G N -0.865 107.849 108.800 -0.143 0.000 2.448 375 G HA2 0.731 4.691 3.960 -0.001 0.000 0.324 375 G HA3 0.731 4.691 3.960 -0.001 0.000 0.324 375 G C -0.394 174.135 174.900 -0.618 0.000 1.203 375 G CA -0.155 44.654 45.100 -0.485 0.000 0.954 375 G HN 1.036 nan 8.290 nan 0.000 0.480 376 M N 1.890 121.086 119.600 -0.673 0.000 2.464 376 M HA 0.559 5.039 4.480 -0.001 0.000 0.308 376 M C -1.988 174.133 176.300 -0.298 0.000 1.127 376 M CA -0.941 54.238 55.300 -0.201 0.000 0.913 376 M CB 2.041 34.743 32.600 0.171 0.000 1.689 376 M HN 0.625 nan 8.290 nan 0.000 0.445 377 W N 4.267 125.804 121.300 0.395 0.000 2.739 377 W HA 0.362 5.022 4.660 -0.001 0.000 0.331 377 W C -1.187 175.574 176.519 0.403 0.000 1.049 377 W CA -0.727 56.829 57.345 0.353 0.000 1.234 377 W CB 1.549 31.167 29.460 0.263 0.000 1.404 377 W HN 0.694 nan 8.180 nan 0.000 0.477 378 W N 5.554 127.067 121.300 0.356 0.000 2.362 378 W HA 0.367 5.026 4.660 -0.001 0.000 0.316 378 W C -1.042 175.603 176.519 0.211 0.000 1.024 378 W CA -0.600 56.855 57.345 0.184 0.000 1.270 378 W CB 1.498 30.950 29.460 -0.013 0.000 1.273 378 W HN 0.524 nan 8.180 nan 0.000 0.424 379 E N 0.966 121.100 120.200 -0.109 0.000 2.408 379 E HA 0.311 4.660 4.350 -0.001 0.000 0.275 379 E C 0.619 177.050 176.600 -0.282 0.000 0.935 379 E CA -0.544 55.561 56.400 -0.492 0.000 0.775 379 E CB 1.228 30.084 29.700 -1.407 0.000 1.277 379 E HN 0.131 nan 8.360 nan 0.000 0.455 380 S N 0.659 116.205 115.700 -0.258 0.000 2.461 380 S HA -0.276 4.193 4.470 -0.001 0.000 0.246 380 S C 1.340 175.680 174.600 -0.433 0.000 1.007 380 S CA 1.560 59.654 58.200 -0.177 0.000 0.976 380 S CB -0.962 62.259 63.200 0.035 0.000 0.763 380 S HN 0.626 nan 8.310 nan 0.000 0.508 381 S N 1.120 116.452 115.700 -0.612 0.000 2.503 381 S HA 0.115 4.585 4.470 -0.001 0.000 0.217 381 S C 1.606 176.057 174.600 -0.248 0.000 0.999 381 S CA 0.260 58.026 58.200 -0.723 0.000 0.914 381 S CB -0.349 62.473 63.200 -0.629 0.000 0.782 381 S HN 0.630 nan 8.310 nan 0.000 0.520 382 S N 1.038 116.686 115.700 -0.088 0.000 2.593 382 S HA 0.169 4.639 4.470 -0.001 0.000 0.217 382 S C 0.078 174.780 174.600 0.169 0.000 0.966 382 S CA -0.271 57.987 58.200 0.096 0.000 0.914 382 S CB -0.331 62.982 63.200 0.189 0.000 0.776 382 S HN 0.511 nan 8.310 nan 0.000 0.523 383 D N 1.913 122.382 120.400 0.116 0.000 2.283 383 D HA 0.328 4.967 4.640 -0.001 0.000 0.248 383 D C 0.022 176.420 176.300 0.163 0.000 1.072 383 D CA -0.297 53.837 54.000 0.223 0.000 0.929 383 D CB 0.815 41.667 40.800 0.086 0.000 1.182 383 D HN 0.043 nan 8.370 nan 0.000 0.433 384 K N 0.215 120.766 120.400 0.252 0.000 2.155 384 K HA 0.436 4.756 4.320 -0.001 0.000 0.237 384 K C 0.281 176.931 176.600 0.082 0.000 1.040 384 K CA -0.585 55.766 56.287 0.106 0.000 0.912 384 K CB 0.759 33.306 32.500 0.079 0.000 1.137 384 K HN 0.627 nan 8.250 nan 0.000 0.498 385 T N -2.784 111.796 114.554 0.044 0.000 2.905 385 T HA 0.641 4.990 4.350 -0.001 0.000 0.283 385 T C 0.750 175.461 174.700 0.019 0.000 1.031 385 T CA -0.235 61.879 62.100 0.023 0.000 1.002 385 T CB 1.361 70.239 68.868 0.017 0.000 1.200 385 T HN 0.804 nan 8.240 nan 0.000 0.560 386 G N 1.497 110.297 108.800 0.001 0.000 2.566 386 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.280 386 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.280 386 G C 0.626 175.528 174.900 0.004 0.000 1.225 386 G CA 0.541 45.640 45.100 -0.001 0.000 0.966 386 G HN 0.847 nan 8.290 nan 0.000 0.560 387 N N 1.080 119.786 118.700 0.011 0.000 2.443 387 N HA 0.030 4.770 4.740 -0.001 0.000 0.184 387 N C 1.870 177.404 175.510 0.040 0.000 1.037 387 N CA 1.496 54.556 53.050 0.017 0.000 0.896 387 N CB -0.019 38.479 38.487 0.017 0.000 0.959 387 N HN 0.674 nan 8.380 nan 0.000 0.442 388 E N -0.578 119.657 120.200 0.059 0.000 2.463 388 E HA 0.098 4.447 4.350 -0.001 0.000 0.193 388 E C -0.326 176.377 176.600 0.173 0.000 1.041 388 E CA -0.199 56.273 56.400 0.120 0.000 0.879 388 E CB 0.295 30.057 29.700 0.104 0.000 0.997 388 E HN 0.026 nan 8.360 nan 0.000 0.478 389 S N 0.842 116.592 115.700 0.084 0.000 2.465 389 S HA 0.079 4.548 4.470 -0.001 0.000 0.280 389 S C 1.294 175.890 174.600 -0.007 0.000 1.232 389 S CA -0.389 57.840 58.200 0.049 0.000 1.066 389 S CB 0.309 63.482 63.200 -0.044 0.000 0.929 389 S HN 0.286 nan 8.310 nan 0.000 0.494 390 L N 5.265 126.459 121.223 -0.049 0.000 2.079 390 L HA -0.108 4.232 4.340 -0.001 0.000 0.210 390 L C 2.326 179.138 176.870 -0.097 0.000 1.081 390 L CA 1.073 55.843 54.840 -0.117 0.000 0.752 390 L CB -0.697 41.210 42.059 -0.254 0.000 0.896 390 L HN 0.580 nan 8.230 nan 0.000 0.433 391 V N 0.160 119.878 119.914 -0.326 0.000 2.307 391 V HA -0.176 3.944 4.120 -0.001 0.000 0.245 391 V C 2.697 178.584 176.094 -0.345 0.000 1.045 391 V CA 1.908 63.811 62.300 -0.661 0.000 1.024 391 V CB -1.326 29.858 31.823 -1.065 0.000 0.651 391 V HN 0.551 nan 8.190 nan 0.000 0.449 392 G N -0.007 108.639 108.800 -0.257 0.000 2.529 392 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.219 392 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.219 392 G C 1.688 176.538 174.900 -0.083 0.000 1.177 392 G CA 1.855 46.857 45.100 -0.164 0.000 0.773 392 G HN 0.463 nan 8.290 nan 0.000 0.573 393 T N 0.598 115.124 114.554 -0.046 0.000 2.665 393 T HA -0.140 4.210 4.350 -0.001 0.000 0.268 393 T C 2.506 177.219 174.700 0.023 0.000 1.035 393 T CA 1.425 63.523 62.100 -0.004 0.000 1.151 393 T CB -0.318 68.556 68.868 0.010 0.000 0.862 393 T HN 0.080 nan 8.240 nan 0.000 0.438 394 V N 0.943 120.902 119.914 0.076 0.000 2.453 394 V HA -0.101 4.019 4.120 -0.001 0.000 0.247 394 V C 2.623 178.763 176.094 0.077 0.000 1.048 394 V CA 1.062 63.444 62.300 0.136 0.000 1.049 394 V CB -0.540 31.532 31.823 0.415 0.000 0.672 394 V HN 0.315 nan 8.190 nan 0.000 0.457 395 V N 0.664 120.605 119.914 0.045 0.000 2.307 395 V HA -0.218 3.901 4.120 -0.001 0.000 0.245 395 V C 2.333 178.428 176.094 0.002 0.000 1.045 395 V CA 2.084 64.394 62.300 0.017 0.000 1.024 395 V CB -0.883 30.903 31.823 -0.061 0.000 0.651 395 V HN 0.544 nan 8.190 nan 0.000 0.449 396 N N 1.258 119.951 118.700 -0.011 0.000 2.104 396 N HA -0.131 4.608 4.740 -0.001 0.000 0.190 396 N C 1.836 177.346 175.510 0.000 0.000 1.024 396 N CA 1.719 54.766 53.050 -0.005 0.000 0.853 396 N CB -0.842 37.639 38.487 -0.011 0.000 1.008 396 N HN 0.507 nan 8.380 nan 0.000 0.424 397 G N -0.372 108.424 108.800 -0.007 0.000 2.598 397 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.215 397 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.215 397 G C 1.169 176.038 174.900 -0.052 0.000 1.131 397 G CA 0.122 45.212 45.100 -0.018 0.000 0.785 397 G HN 0.146 nan 8.290 nan 0.000 0.539 398 L N 0.068 121.249 121.223 -0.070 0.000 2.554 398 L HA 0.328 4.668 4.340 -0.001 0.000 0.226 398 L C 1.998 178.926 176.870 0.096 0.000 1.137 398 L CA 0.931 55.698 54.840 -0.123 0.000 0.863 398 L CB -0.013 41.949 42.059 -0.163 0.000 0.985 398 L HN 0.369 nan 8.230 nan 0.000 0.451 399 G N -2.065 106.775 108.800 0.066 0.000 2.154 399 G HA2 0.127 4.087 3.960 -0.001 0.000 0.186 399 G HA3 0.127 4.087 3.960 -0.001 0.000 0.186 399 G C 0.737 175.673 174.900 0.060 0.000 1.000 399 G CA -0.157 44.990 45.100 0.079 0.000 0.664 399 G HN 0.847 nan 8.290 nan 0.000 0.513 400 G N -1.411 107.416 108.800 0.045 0.000 2.760 400 G HA2 0.204 4.164 3.960 -0.001 0.000 0.246 400 G HA3 0.204 4.164 3.960 -0.001 0.000 0.246 400 G C 1.142 176.064 174.900 0.037 0.000 1.359 400 G CA 1.050 46.164 45.100 0.024 0.000 0.861 400 G HN 1.845 nan 8.290 nan 0.000 0.541 401 T N -1.938 112.623 114.554 0.010 0.000 2.881 401 T HA 0.113 4.462 4.350 -0.001 0.000 0.270 401 T C 2.599 177.315 174.700 0.027 0.000 1.068 401 T CA 1.962 64.069 62.100 0.011 0.000 1.131 401 T CB -0.521 68.337 68.868 -0.017 0.000 0.871 401 T HN 1.985 nan 8.240 nan 0.000 0.479 402 G N 1.363 110.177 108.800 0.024 0.000 2.479 402 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.220 402 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.220 402 G C 1.488 176.410 174.900 0.037 0.000 1.115 402 G CA 0.477 45.590 45.100 0.023 0.000 0.757 402 G HN 0.472 nan 8.290 nan 0.000 0.560 403 K N -0.451 119.993 120.400 0.073 0.000 2.387 403 K HA 0.361 4.681 4.320 -0.001 0.000 0.198 403 K C 0.564 177.240 176.600 0.126 0.000 1.022 403 K CA -0.241 56.107 56.287 0.103 0.000 1.128 403 K CB 0.190 32.809 32.500 0.199 0.000 0.853 403 K HN 0.230 nan 8.250 nan 0.000 0.523 404 L N 1.469 122.754 121.223 0.104 0.000 2.395 404 L HA 0.156 4.495 4.340 -0.001 0.000 0.269 404 L C 0.750 177.648 176.870 0.047 0.000 1.133 404 L CA -0.613 54.292 54.840 0.109 0.000 0.812 404 L CB 0.704 42.815 42.059 0.087 0.000 1.125 404 L HN 0.225 nan 8.230 nan 0.000 0.452 405 E N 3.286 123.512 120.200 0.044 0.000 2.493 405 E HA -0.056 4.293 4.350 -0.001 0.000 0.255 405 E C -1.043 175.565 176.600 0.013 0.000 0.999 405 E CA -0.133 56.279 56.400 0.020 0.000 0.934 405 E CB 0.694 30.423 29.700 0.048 0.000 0.940 405 E HN 0.358 nan 8.360 nan 0.000 0.473 406 Q N 4.945 124.747 119.800 0.005 0.000 2.421 406 Q HA 0.260 4.599 4.340 -0.001 0.000 0.242 406 Q C -0.284 175.721 176.000 0.008 0.000 1.024 406 Q CA -0.063 55.740 55.803 -0.001 0.000 0.891 406 Q CB 0.908 29.642 28.738 -0.006 0.000 1.222 406 Q HN 0.367 nan 8.270 nan 0.000 0.483 407 R N 2.073 122.580 120.500 0.012 0.000 2.502 407 R HA 0.216 4.556 4.340 -0.001 0.000 0.298 407 R C -0.838 175.470 176.300 0.014 0.000 1.018 407 R CA -0.321 55.796 56.100 0.029 0.000 0.899 407 R CB 1.490 31.839 30.300 0.082 0.000 1.181 407 R HN 0.602 nan 8.270 nan 0.000 0.444 408 E N 2.764 122.964 120.200 0.000 0.000 2.354 408 E HA 0.010 4.359 4.350 -0.001 0.000 0.269 408 E C -0.125 176.474 176.600 -0.001 0.000 1.036 408 E CA -0.478 55.917 56.400 -0.009 0.000 0.876 408 E CB 0.737 30.425 29.700 -0.019 0.000 1.009 408 E HN 0.596 nan 8.360 nan 0.000 0.416 409 N N 2.248 120.952 118.700 0.007 0.000 2.322 409 N HA 0.021 4.761 4.740 -0.001 0.000 0.270 409 N C -0.820 174.710 175.510 0.033 0.000 1.286 409 N CA -0.463 52.612 53.050 0.042 0.000 0.948 409 N CB 0.524 39.038 38.487 0.046 0.000 1.164 409 N HN 0.331 nan 8.380 nan 0.000 0.551 410 E N -0.745 119.522 120.200 0.111 0.000 2.113 410 E HA 0.290 4.640 4.350 -0.001 0.000 0.273 410 E C -0.420 176.278 176.600 0.164 0.000 0.924 410 E CA -0.315 56.135 56.400 0.083 0.000 0.764 410 E CB 0.510 30.307 29.700 0.161 0.000 1.104 410 E HN 0.655 nan 8.360 nan 0.000 0.406 411 L N 2.335 123.598 121.223 0.065 0.000 2.590 411 L HA 0.250 4.590 4.340 -0.001 0.000 0.227 411 L C 0.667 177.645 176.870 0.180 0.000 1.099 411 L CA -0.030 54.927 54.840 0.195 0.000 0.872 411 L CB 0.404 42.510 42.059 0.079 0.000 1.088 411 L HN 0.370 nan 8.230 nan 0.000 0.479 412 S N -0.116 115.497 115.700 -0.145 0.000 2.410 412 S HA 0.354 4.824 4.470 -0.001 0.000 0.304 412 S C -0.921 173.366 174.600 -0.521 0.000 1.095 412 S CA -0.297 57.792 58.200 -0.185 0.000 1.089 412 S CB 0.091 63.203 63.200 -0.146 0.000 0.968 412 S HN 0.151 nan 8.310 nan 0.000 0.480 413 Y N 5.952 126.277 120.300 0.042 0.000 2.863 413 Y HA 0.342 4.891 4.550 -0.001 0.000 0.348 413 Y C -1.926 173.970 175.900 -0.007 0.000 1.028 413 Y CA -1.891 56.226 58.100 0.028 0.000 1.213 413 Y CB 1.106 39.563 38.460 -0.005 0.000 1.120 413 Y HN 0.539 nan 8.280 nan 0.000 0.598 414 P HA -0.136 nan 4.420 nan 0.000 0.218 414 P C 0.550 177.905 177.300 0.092 0.000 1.149 414 P CA 1.456 64.567 63.100 0.019 0.000 0.817 414 P CB 0.435 32.118 31.700 -0.029 0.000 0.785 415 E N -0.709 119.585 120.200 0.156 0.000 2.437 415 E HA 0.092 4.441 4.350 -0.001 0.000 0.189 415 E C 0.315 176.966 176.600 0.085 0.000 1.054 415 E CA -0.173 56.322 56.400 0.159 0.000 0.874 415 E CB -0.015 29.852 29.700 0.278 0.000 1.011 415 E HN 0.075 nan 8.360 nan 0.000 0.474 416 S N 0.529 116.274 115.700 0.076 0.000 2.562 416 S HA 0.013 4.483 4.470 -0.001 0.000 0.281 416 S C 1.026 175.594 174.600 -0.053 0.000 1.333 416 S CA -0.322 57.890 58.200 0.021 0.000 1.052 416 S CB 1.432 64.657 63.200 0.042 0.000 0.884 416 S HN 0.087 nan 8.310 nan 0.000 0.506 417 V N 5.659 125.469 119.914 -0.173 0.000 3.510 417 V HA 0.182 4.301 4.120 -0.001 0.000 0.270 417 V C -0.706 175.134 176.094 -0.423 0.000 1.201 417 V CA 0.790 62.898 62.300 -0.321 0.000 1.166 417 V CB -0.842 30.724 31.823 -0.430 0.000 0.825 417 V HN 0.803 nan 8.190 nan 0.000 0.484 418 Y N -0.225 120.011 120.300 -0.106 0.000 2.352 418 Y HA 0.382 4.932 4.550 -0.001 0.000 0.339 418 Y C 1.087 176.900 175.900 -0.145 0.000 0.992 418 Y CA -0.956 57.059 58.100 -0.141 0.000 1.100 418 Y CB 1.407 39.739 38.460 -0.213 0.000 1.192 418 Y HN 0.048 nan 8.280 nan 0.000 0.458 419 D N 1.129 121.544 120.400 0.025 0.000 2.110 419 D HA -0.162 4.478 4.640 -0.001 0.000 0.202 419 D C 1.651 177.911 176.300 -0.067 0.000 0.975 419 D CA 1.442 55.429 54.000 -0.022 0.000 0.839 419 D CB -0.164 40.630 40.800 -0.011 0.000 0.996 419 D HN 0.679 nan 8.370 nan 0.000 0.464 420 N N 1.698 120.331 118.700 -0.112 0.000 2.094 420 N HA -0.189 4.551 4.740 -0.001 0.000 0.191 420 N C 1.989 177.351 175.510 -0.248 0.000 1.023 420 N CA 0.889 53.833 53.050 -0.177 0.000 0.857 420 N CB -1.004 37.324 38.487 -0.265 0.000 1.013 420 N HN 0.242 nan 8.380 nan 0.000 0.426 421 L N 0.205 121.244 121.223 -0.306 0.000 2.072 421 L HA -0.055 4.285 4.340 -0.001 0.000 0.205 421 L C 2.542 179.233 176.870 -0.298 0.000 1.079 421 L CA 1.549 56.104 54.840 -0.474 0.000 0.752 421 L CB -0.429 41.344 42.059 -0.477 0.000 0.906 421 L HN 0.185 nan 8.230 nan 0.000 0.436 422 K N 0.164 120.489 120.400 -0.126 0.000 2.152 422 K HA -0.182 4.138 4.320 -0.001 0.000 0.206 422 K C 1.079 177.659 176.600 -0.033 0.000 1.048 422 K CA 2.120 58.385 56.287 -0.037 0.000 0.933 422 K CB -0.311 32.181 32.500 -0.013 0.000 0.721 422 K HN 0.487 nan 8.250 nan 0.000 0.447 423 N N -0.465 118.199 118.700 -0.060 0.000 2.295 423 N HA 0.151 4.890 4.740 -0.001 0.000 0.221 423 N C -0.237 175.262 175.510 -0.019 0.000 1.129 423 N CA 0.237 53.269 53.050 -0.030 0.000 0.836 423 N CB 0.865 39.334 38.487 -0.030 0.000 1.040 423 N HN 0.389 nan 8.380 nan 0.000 0.494 424 G N 1.971 110.752 108.800 -0.032 0.000 2.249 424 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.273 424 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.273 424 G C 0.273 175.254 174.900 0.134 0.000 1.036 424 G CA -0.148 45.010 45.100 0.097 0.000 0.824 424 G HN 0.339 nan 8.290 nan 0.000 0.504 425 M N -1.874 117.702 119.600 -0.040 0.000 3.770 425 M HA -0.157 4.323 4.480 -0.001 0.000 0.160 425 M C -1.202 175.103 176.300 0.008 0.000 1.484 425 M CA 1.222 56.499 55.300 -0.039 0.000 1.011 425 M CB -1.468 31.124 32.600 -0.014 0.000 1.324 425 M HN 0.312 nan 8.290 nan 0.000 0.418 426 P HA 0.214 nan 4.420 nan 0.000 0.300 426 P C 0.259 177.552 177.300 -0.012 0.000 1.294 426 P CA -0.197 62.899 63.100 -0.006 0.000 0.757 426 P CB 0.463 32.158 31.700 -0.008 0.000 1.377 427 S N 0.000 115.696 115.700 -0.007 0.000 2.498 427 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 427 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 427 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 427 S HN 0.000 nan 8.310 nan 0.000 0.517