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 2acp_1_X DATA FIRST_RESID 0 DATA SEQUENCE MDcSTNISPK QGLDKAKYFS GKWYVTHFLD KDPQVTDQYc SSFTPRESDG DATA SEQUENCE TVKEALYHYN ANKKTSFYNI GEGKLESSGL QYTAKYKTVD KKKAVLKEAD DATA SEQUENCE EKNSYTLTVL EADDSSALVH IcLREGSKDL GDLYTVLTHQ KDAEPSAKVK DATA SEQUENCE SAVTQAGLQL SQFVGTKDLG cQYDDQFTSL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.307 176.300 0.012 0.000 1.140 0 M CA 0.000 55.307 55.300 0.011 0.000 0.988 0 M CB 0.000 32.608 32.600 0.013 0.000 1.302 1 D N 1.961 122.369 120.400 0.014 0.000 2.344 1 D HA 0.256 4.896 4.640 -0.000 0.000 0.244 1 D C 0.091 176.405 176.300 0.024 0.000 1.134 1 D CA -0.059 53.950 54.000 0.015 0.000 0.930 1 D CB 1.035 41.843 40.800 0.014 0.000 1.175 1 D HN 0.569 nan 8.370 nan 0.000 0.437 2 c N 0.756 119.373 118.600 0.029 0.000 2.703 2 c HA 0.113 4.683 4.570 -0.000 0.000 0.411 2 c C 1.365 175.479 174.090 0.041 0.000 1.290 2 c CA -0.352 56.009 56.329 0.053 0.000 2.054 2 c CB 0.108 42.661 42.510 0.071 0.000 2.732 2 c HN 0.531 nan 8.230 nan 0.000 0.650 3 S N 0.845 116.570 115.700 0.041 0.000 2.562 3 S HA 0.117 4.587 4.470 -0.000 0.000 0.281 3 S C 1.279 175.858 174.600 -0.035 0.000 1.333 3 S CA 0.176 58.374 58.200 -0.002 0.000 1.052 3 S CB 0.561 63.753 63.200 -0.014 0.000 0.884 3 S HN 0.956 nan 8.310 nan 0.000 0.506 4 T N 1.671 116.211 114.554 -0.023 0.000 3.169 4 T HA 0.216 4.566 4.350 -0.000 0.000 0.250 4 T C 0.518 175.195 174.700 -0.039 0.000 1.111 4 T CA -0.030 62.054 62.100 -0.028 0.000 1.010 4 T CB -0.285 68.576 68.868 -0.013 0.000 0.984 4 T HN 0.563 nan 8.240 nan 0.000 0.537 5 N N 1.088 119.757 118.700 -0.051 0.000 2.235 5 N HA 0.253 4.993 4.740 -0.000 0.000 0.231 5 N C -0.671 174.796 175.510 -0.071 0.000 1.177 5 N CA -0.267 52.757 53.050 -0.045 0.000 0.874 5 N CB 0.620 39.093 38.487 -0.023 0.000 1.097 5 N HN 0.379 nan 8.380 nan 0.000 0.518 6 I N 1.808 122.297 120.570 -0.135 0.000 2.371 6 I HA 0.197 4.367 4.170 -0.000 0.000 0.290 6 I C 0.715 176.763 176.117 -0.114 0.000 1.028 6 I CA -0.367 60.819 61.300 -0.190 0.000 1.345 6 I CB 0.412 38.126 38.000 -0.476 0.000 1.407 6 I HN -0.057 nan 8.210 nan 0.000 0.501 7 S N 7.648 123.304 115.700 -0.072 0.000 2.569 7 S HA 0.776 5.246 4.470 -0.000 0.000 0.280 7 S C -2.861 171.720 174.600 -0.032 0.000 1.111 7 S CA -1.351 56.822 58.200 -0.044 0.000 0.887 7 S CB 2.358 65.542 63.200 -0.027 0.000 1.095 7 S HN 0.419 nan 8.310 nan 0.000 0.476 8 P HA 0.256 nan 4.420 nan 0.000 0.276 8 P C -0.982 176.312 177.300 -0.010 0.000 1.244 8 P CA -0.572 62.514 63.100 -0.023 0.000 0.801 8 P CB 0.591 32.278 31.700 -0.021 0.000 1.006 9 K N 1.908 122.302 120.400 -0.010 0.000 2.368 9 K HA 0.048 4.368 4.320 -0.000 0.000 0.282 9 K C 0.403 177.008 176.600 0.009 0.000 1.035 9 K CA -0.234 56.054 56.287 0.001 0.000 0.973 9 K CB 0.279 32.779 32.500 0.001 0.000 0.957 9 K HN 0.381 nan 8.250 nan 0.000 0.474 10 Q N 1.590 121.397 119.800 0.012 0.000 2.352 10 Q HA 0.098 4.438 4.340 -0.000 0.000 0.260 10 Q C 0.670 176.685 176.000 0.024 0.000 0.976 10 Q CA 1.268 57.082 55.803 0.019 0.000 0.881 10 Q CB 1.272 30.020 28.738 0.017 0.000 1.235 10 Q HN 1.056 nan 8.270 nan 0.000 0.419 11 G N 2.094 110.914 108.800 0.033 0.000 2.176 11 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.253 11 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.253 11 G C 0.113 175.041 174.900 0.046 0.000 0.979 11 G CA -0.155 44.967 45.100 0.037 0.000 0.641 11 G HN 0.488 nan 8.290 nan 0.000 0.530 12 L N 1.310 122.561 121.223 0.048 0.000 2.416 12 L HA 0.318 4.658 4.340 -0.000 0.000 0.272 12 L C 0.446 177.367 176.870 0.086 0.000 1.161 12 L CA -0.477 54.399 54.840 0.059 0.000 0.845 12 L CB 0.708 42.793 42.059 0.044 0.000 1.119 12 L HN 0.178 nan 8.230 nan 0.000 0.464 13 D N 3.025 123.485 120.400 0.099 0.000 2.338 13 D HA 0.007 4.647 4.640 -0.000 0.000 0.255 13 D C 1.078 177.483 176.300 0.175 0.000 1.237 13 D CA -0.244 53.830 54.000 0.124 0.000 0.883 13 D CB 1.058 41.925 40.800 0.110 0.000 1.087 13 D HN 0.507 nan 8.370 nan 0.000 0.485 14 K N 3.360 123.890 120.400 0.216 0.000 2.211 14 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 14 K C 1.566 178.401 176.600 0.391 0.000 1.047 14 K CA 1.256 57.750 56.287 0.345 0.000 0.935 14 K CB -0.111 32.663 32.500 0.458 0.000 0.728 14 K HN 0.257 nan 8.250 nan 0.000 0.452 15 A N 1.879 124.862 122.820 0.273 0.000 1.978 15 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 15 A C 1.787 179.497 177.584 0.210 0.000 1.170 15 A CA 1.397 53.569 52.037 0.225 0.000 0.636 15 A CB -0.280 18.806 19.000 0.144 0.000 0.810 15 A HN 0.203 nan 8.150 nan 0.000 0.448 16 K N -1.641 118.890 120.400 0.219 0.000 2.288 16 K HA -0.058 4.262 4.320 -0.000 0.000 0.201 16 K C 1.603 178.424 176.600 0.369 0.000 1.048 16 K CA 1.193 57.630 56.287 0.249 0.000 0.956 16 K CB -0.513 32.121 32.500 0.224 0.000 0.746 16 K HN 0.719 nan 8.250 nan 0.000 0.461 17 Y N -0.164 120.250 120.300 0.189 0.000 2.301 17 Y HA 0.089 4.639 4.550 -0.000 0.000 0.295 17 Y C 0.348 176.325 175.900 0.128 0.000 1.126 17 Y CA 0.245 58.436 58.100 0.152 0.000 1.154 17 Y CB 0.211 38.549 38.460 -0.204 0.000 1.075 17 Y HN -0.200 nan 8.280 nan 0.000 0.534 18 F N 1.505 121.568 119.950 0.188 0.000 2.640 18 F HA 0.338 4.865 4.527 0.000 0.000 0.354 18 F C 0.265 176.042 175.800 -0.038 0.000 1.213 18 F CA -0.167 57.859 58.000 0.044 0.000 1.314 18 F CB -0.044 39.033 39.000 0.128 0.000 1.679 18 F HN -0.120 nan 8.300 nan 0.000 0.622 19 S N 0.683 116.347 115.700 -0.059 0.000 2.572 19 S HA 0.695 5.165 4.470 -0.000 0.000 0.274 19 S C 0.161 174.498 174.600 -0.439 0.000 1.150 19 S CA 0.042 58.127 58.200 -0.193 0.000 0.944 19 S CB 1.016 64.097 63.200 -0.198 0.000 1.071 19 S HN 1.038 nan 8.310 nan 0.000 0.479 20 G N 4.457 113.017 108.800 -0.401 0.000 2.574 20 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.282 20 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.282 20 G C -0.446 174.156 174.900 -0.497 0.000 1.257 20 G CA 0.667 45.481 45.100 -0.476 0.000 0.956 20 G HN 1.369 nan 8.290 nan 0.000 0.560 21 K N -1.167 118.928 120.400 -0.508 0.000 2.259 21 K HA 0.662 4.982 4.320 -0.000 0.000 0.249 21 K C -1.205 175.047 176.600 -0.580 0.000 0.942 21 K CA -1.133 54.846 56.287 -0.515 0.000 0.816 21 K CB 1.805 34.053 32.500 -0.420 0.000 1.155 21 K HN 0.553 nan 8.250 nan 0.000 0.428 22 W N 1.388 122.367 121.300 -0.534 0.000 2.551 22 W HA 0.390 5.050 4.660 -0.000 0.000 0.330 22 W C -0.897 175.317 176.519 -0.509 0.000 1.063 22 W CA -0.790 56.249 57.345 -0.510 0.000 1.222 22 W CB 1.196 30.183 29.460 -0.788 0.000 1.349 22 W HN 0.442 nan 8.180 nan 0.000 0.536 23 Y N 1.122 121.507 120.300 0.142 0.000 2.377 23 Y HA 0.448 4.998 4.550 0.000 0.000 0.339 23 Y C 0.137 176.142 175.900 0.174 0.000 1.011 23 Y CA -1.365 56.790 58.100 0.091 0.000 1.093 23 Y CB 1.118 39.533 38.460 -0.076 0.000 1.201 23 Y HN -0.050 nan 8.280 nan 0.000 0.455 24 V N 3.133 123.267 119.914 0.367 0.000 2.415 24 V HA -0.006 4.114 4.120 -0.000 0.000 0.267 24 V C 0.930 177.201 176.094 0.296 0.000 1.042 24 V CA 0.540 63.029 62.300 0.315 0.000 1.000 24 V CB 0.357 32.350 31.823 0.284 0.000 1.015 24 V HN 1.096 nan 8.190 nan 0.000 0.478 25 T N 1.401 116.097 114.554 0.237 0.000 3.009 25 T HA 0.072 4.422 4.350 -0.000 0.000 0.258 25 T C 0.478 175.077 174.700 -0.169 0.000 1.063 25 T CA 0.586 62.721 62.100 0.058 0.000 1.139 25 T CB -0.014 68.898 68.868 0.074 0.000 0.890 25 T HN 0.679 nan 8.240 nan 0.000 0.471 26 H N 0.273 119.488 119.070 0.242 0.000 2.954 26 H HA 0.568 5.124 4.556 -0.000 0.000 0.361 26 H C -1.332 174.316 175.328 0.533 0.000 1.122 26 H CA -1.350 54.866 56.048 0.281 0.000 1.217 26 H CB 1.473 31.313 29.762 0.130 0.000 1.776 26 H HN 0.381 nan 8.280 nan 0.000 0.533 27 F N 0.986 121.236 119.950 0.500 0.000 2.588 27 F HA 0.687 5.214 4.527 0.000 0.000 0.310 27 F C -2.025 173.747 175.800 -0.047 0.000 1.082 27 F CA -1.343 56.835 58.000 0.296 0.000 0.929 27 F CB 1.332 40.421 39.000 0.148 0.000 1.254 27 F HN 0.382 nan 8.300 nan 0.000 0.455 28 L N 3.250 124.342 121.223 -0.219 0.000 2.372 28 L HA 0.477 4.817 4.340 -0.000 0.000 0.273 28 L C -1.386 175.483 176.870 -0.001 0.000 0.989 28 L CA -0.127 54.448 54.840 -0.443 0.000 0.841 28 L CB 1.179 42.563 42.059 -1.126 0.000 1.225 28 L HN 0.779 nan 8.230 nan 0.000 0.414 29 D N 3.964 124.426 120.400 0.103 0.000 2.373 29 D HA 0.170 4.810 4.640 -0.000 0.000 0.227 29 D C 0.591 176.918 176.300 0.046 0.000 1.091 29 D CA -0.274 53.780 54.000 0.090 0.000 0.840 29 D CB 1.429 42.313 40.800 0.139 0.000 1.060 29 D HN 0.429 nan 8.370 nan 0.000 0.502 30 K N 1.669 122.096 120.400 0.044 0.000 2.280 30 K HA -0.100 4.220 4.320 -0.000 0.000 0.202 30 K C 0.336 176.955 176.600 0.030 0.000 1.047 30 K CA 0.505 56.819 56.287 0.044 0.000 0.942 30 K CB 0.112 32.656 32.500 0.073 0.000 0.739 30 K HN 0.438 nan 8.250 nan 0.000 0.457 31 D N 1.524 121.940 120.400 0.026 0.000 2.336 31 D HA 0.049 4.689 4.640 -0.000 0.000 0.249 31 D C -1.758 174.557 176.300 0.025 0.000 1.213 31 D CA -2.170 51.843 54.000 0.021 0.000 0.870 31 D CB 1.412 42.221 40.800 0.014 0.000 1.076 31 D HN -0.079 nan 8.370 nan 0.000 0.483 32 P HA -0.094 nan 4.420 nan 0.000 0.230 32 P C 1.114 178.426 177.300 0.020 0.000 1.158 32 P CA 0.612 63.724 63.100 0.020 0.000 0.769 32 P CB 0.398 32.106 31.700 0.014 0.000 0.807 33 Q N 0.387 120.198 119.800 0.017 0.000 2.297 33 Q HA 0.007 4.347 4.340 -0.000 0.000 0.204 33 Q C 0.602 176.613 176.000 0.018 0.000 0.962 33 Q CA 0.233 56.044 55.803 0.014 0.000 0.879 33 Q CB -0.025 28.718 28.738 0.008 0.000 0.947 33 Q HN 0.151 nan 8.270 nan 0.000 0.462 34 V N 0.026 119.957 119.914 0.027 0.000 2.479 34 V HA 0.139 4.259 4.120 -0.000 0.000 0.281 34 V C 0.676 176.801 176.094 0.051 0.000 1.031 34 V CA 0.607 62.930 62.300 0.038 0.000 1.038 34 V CB 1.004 32.856 31.823 0.049 0.000 0.981 34 V HN 0.274 nan 8.190 nan 0.000 0.478 35 T N 0.154 114.732 114.554 0.040 0.000 2.955 35 T HA 0.223 4.573 4.350 -0.000 0.000 0.251 35 T C 0.367 175.081 174.700 0.023 0.000 1.002 35 T CA -0.078 62.041 62.100 0.033 0.000 0.970 35 T CB 0.073 68.947 68.868 0.011 0.000 1.091 35 T HN 0.637 nan 8.240 nan 0.000 0.495 36 D N 2.487 122.890 120.400 0.004 0.000 2.304 36 D HA 0.340 4.980 4.640 -0.000 0.000 0.247 36 D C -0.171 176.107 176.300 -0.036 0.000 1.089 36 D CA 0.020 53.974 54.000 -0.076 0.000 0.910 36 D CB 1.126 41.823 40.800 -0.172 0.000 1.199 36 D HN 0.446 nan 8.370 nan 0.000 0.426 37 Q N 1.198 120.952 119.800 -0.078 0.000 2.282 37 Q HA 0.421 4.761 4.340 -0.000 0.000 0.260 37 Q C -0.984 174.925 176.000 -0.152 0.000 0.964 37 Q CA -0.661 55.178 55.803 0.060 0.000 0.880 37 Q CB 1.815 30.674 28.738 0.203 0.000 1.286 37 Q HN 0.425 nan 8.270 nan 0.000 0.445 38 Y N -0.156 120.083 120.300 -0.102 0.000 2.509 38 Y HA 0.401 4.951 4.550 0.000 0.000 0.341 38 Y C -0.246 175.613 175.900 -0.069 0.000 1.038 38 Y CA -0.728 57.297 58.100 -0.125 0.000 1.089 38 Y CB 1.576 39.932 38.460 -0.173 0.000 1.241 38 Y HN 0.614 nan 8.280 nan 0.000 0.468 39 c N 1.182 119.881 118.600 0.164 0.000 2.366 39 c HA 0.754 5.324 4.570 -0.000 0.000 0.345 39 c C 0.055 174.197 174.090 0.087 0.000 1.209 39 c CA -0.632 55.789 56.329 0.155 0.000 2.050 39 c CB 0.916 43.451 42.510 0.041 0.000 2.359 39 c HN 0.735 nan 8.230 nan 0.000 0.527 40 S N 1.022 116.833 115.700 0.184 0.000 2.540 40 S HA 0.768 5.238 4.470 -0.000 0.000 0.275 40 S C -1.098 173.716 174.600 0.356 0.000 1.123 40 S CA -0.221 58.012 58.200 0.055 0.000 0.907 40 S CB 1.646 64.667 63.200 -0.299 0.000 1.081 40 S HN 0.913 nan 8.310 nan 0.000 0.476 41 S N 2.584 118.504 115.700 0.368 0.000 2.546 41 S HA 0.917 5.387 4.470 -0.000 0.000 0.274 41 S C -1.586 173.222 174.600 0.346 0.000 1.121 41 S CA -0.642 57.699 58.200 0.235 0.000 0.887 41 S CB 0.826 64.011 63.200 -0.026 0.000 1.094 41 S HN 0.977 nan 8.310 nan 0.000 0.474 42 F N -0.020 119.957 119.950 0.044 0.000 2.713 42 F HA 0.770 5.297 4.527 -0.000 0.000 0.311 42 F C -1.098 174.755 175.800 0.088 0.000 1.141 42 F CA -0.720 57.352 58.000 0.121 0.000 0.939 42 F CB 1.404 40.495 39.000 0.152 0.000 1.325 42 F HN 0.325 nan 8.300 nan 0.000 0.453 43 T N 3.199 117.855 114.554 0.170 0.000 3.009 43 T HA 0.442 4.792 4.350 -0.000 0.000 0.346 43 T C -3.079 171.716 174.700 0.157 0.000 1.092 43 T CA -1.057 61.036 62.100 -0.011 0.000 1.080 43 T CB 1.364 70.191 68.868 -0.069 0.000 1.037 43 T HN 0.479 nan 8.240 nan 0.000 0.487 44 P HA 0.577 nan 4.420 nan 0.000 0.292 44 P C -0.827 176.672 177.300 0.331 0.000 1.283 44 P CA -0.890 62.447 63.100 0.395 0.000 0.835 44 P CB 1.365 33.412 31.700 0.578 0.000 1.017 45 R N 1.490 122.133 120.500 0.237 0.000 2.795 45 R HA 0.586 4.926 4.340 -0.000 0.000 0.275 45 R C -0.366 175.783 176.300 -0.252 0.000 0.981 45 R CA -0.666 55.459 56.100 0.042 0.000 0.917 45 R CB 2.236 32.532 30.300 -0.006 0.000 1.202 45 R HN 0.548 nan 8.270 nan 0.000 0.469 46 E N 0.810 120.759 120.200 -0.418 0.000 2.331 46 E HA 0.370 4.720 4.350 -0.000 0.000 0.275 46 E C -1.642 174.782 176.600 -0.294 0.000 0.895 46 E CA -0.245 55.805 56.400 -0.584 0.000 0.753 46 E CB 2.359 31.306 29.700 -1.254 0.000 1.216 46 E HN 0.439 nan 8.360 nan 0.000 0.434 47 S N 3.536 119.103 115.700 -0.222 0.000 2.720 47 S HA 0.271 4.741 4.470 -0.000 0.000 0.278 47 S C -0.851 173.687 174.600 -0.104 0.000 1.172 47 S CA -0.264 57.859 58.200 -0.129 0.000 1.019 47 S CB 0.634 63.778 63.200 -0.093 0.000 1.049 47 S HN 0.660 nan 8.310 nan 0.000 0.483 48 D N 3.567 123.921 120.400 -0.077 0.000 2.701 48 D HA -0.161 4.479 4.640 -0.000 0.000 0.235 48 D C 1.079 177.347 176.300 -0.053 0.000 1.155 48 D CA 2.698 56.667 54.000 -0.051 0.000 0.649 48 D CB -1.256 39.521 40.800 -0.038 0.000 1.050 48 D HN 1.641 nan 8.370 nan 0.000 0.425 49 G N -1.551 107.206 108.800 -0.072 0.000 2.199 49 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.254 49 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.254 49 G C 0.511 175.361 174.900 -0.083 0.000 0.982 49 G CA 0.522 45.587 45.100 -0.058 0.000 0.632 49 G HN 0.695 nan 8.290 nan 0.000 0.529 50 T N 1.172 115.659 114.554 -0.112 0.000 2.767 50 T HA 0.573 4.923 4.350 -0.000 0.000 0.284 50 T C 0.219 174.798 174.700 -0.201 0.000 0.973 50 T CA -0.287 61.743 62.100 -0.117 0.000 0.996 50 T CB 2.404 71.224 68.868 -0.080 0.000 0.927 50 T HN 0.419 nan 8.240 nan 0.000 0.456 51 V N 4.124 123.902 119.914 -0.226 0.000 2.472 51 V HA 0.576 4.696 4.120 -0.000 0.000 0.290 51 V C 0.112 176.127 176.094 -0.132 0.000 1.037 51 V CA -0.658 61.462 62.300 -0.300 0.000 0.908 51 V CB 1.567 33.045 31.823 -0.574 0.000 0.985 51 V HN 0.737 nan 8.190 nan 0.000 0.454 52 K N 4.024 124.390 120.400 -0.055 0.000 2.513 52 K HA 0.599 4.919 4.320 -0.000 0.000 0.251 52 K C -1.110 175.567 176.600 0.128 0.000 0.939 52 K CA -0.549 55.764 56.287 0.044 0.000 0.793 52 K CB 1.966 34.478 32.500 0.020 0.000 1.241 52 K HN 0.958 nan 8.250 nan 0.000 0.431 53 E N 2.252 122.582 120.200 0.217 0.000 2.356 53 E HA 0.616 4.966 4.350 -0.000 0.000 0.275 53 E C -1.604 175.174 176.600 0.298 0.000 0.904 53 E CA -1.346 55.235 56.400 0.301 0.000 0.757 53 E CB 1.922 31.905 29.700 0.472 0.000 1.232 53 E HN 0.468 nan 8.360 nan 0.000 0.442 54 A N 3.840 126.824 122.820 0.272 0.000 2.260 54 A HA 0.599 4.919 4.320 -0.000 0.000 0.314 54 A C -0.589 177.303 177.584 0.513 0.000 1.257 54 A CA -0.731 51.484 52.037 0.296 0.000 0.871 54 A CB 0.323 19.285 19.000 -0.064 0.000 1.166 54 A HN 0.565 nan 8.150 nan 0.000 0.522 55 L N 2.218 123.797 121.223 0.593 0.000 2.346 55 L HA 0.547 4.887 4.340 -0.000 0.000 0.276 55 L C -0.887 176.225 176.870 0.403 0.000 1.006 55 L CA -0.762 54.336 54.840 0.429 0.000 0.817 55 L CB 1.699 43.873 42.059 0.191 0.000 1.272 55 L HN 0.783 nan 8.230 nan 0.000 0.421 56 Y N 1.484 121.825 120.300 0.068 0.000 2.425 56 Y HA 0.541 5.091 4.550 -0.000 0.000 0.344 56 Y C -1.021 174.664 175.900 -0.359 0.000 0.969 56 Y CA -0.603 57.358 58.100 -0.232 0.000 1.052 56 Y CB 1.430 39.826 38.460 -0.107 0.000 1.215 56 Y HN 0.528 nan 8.280 nan 0.000 0.451 57 H N 4.433 122.710 119.070 -1.322 0.000 2.572 57 H HA 0.399 4.955 4.556 -0.000 0.000 0.359 57 H C -1.929 172.665 175.328 -1.223 0.000 1.134 57 H CA -0.713 54.614 56.048 -1.202 0.000 1.187 57 H CB 1.743 30.473 29.762 -1.719 0.000 1.597 57 H HN 0.645 nan 8.280 nan 0.000 0.524 58 Y N 2.406 122.366 120.300 -0.566 0.000 2.338 58 Y HA 0.270 4.820 4.550 -0.000 0.000 0.333 58 Y C -0.885 174.944 175.900 -0.117 0.000 0.968 58 Y CA -0.940 56.954 58.100 -0.343 0.000 1.123 58 Y CB 1.180 39.473 38.460 -0.279 0.000 1.165 58 Y HN 0.622 nan 8.280 nan 0.000 0.452 59 N N 4.456 122.799 118.700 -0.595 0.000 2.411 59 N HA 0.193 4.933 4.740 -0.000 0.000 0.259 59 N C 0.423 175.446 175.510 -0.811 0.000 1.103 59 N CA 0.738 53.248 53.050 -0.899 0.000 0.954 59 N CB 1.792 39.831 38.487 -0.746 0.000 1.085 59 N HN 0.949 nan 8.380 nan 0.000 0.485 60 A N 4.419 126.940 122.820 -0.498 0.000 1.968 60 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 60 A C 1.703 179.162 177.584 -0.208 0.000 1.169 60 A CA 1.100 52.998 52.037 -0.232 0.000 0.638 60 A CB -0.189 18.790 19.000 -0.036 0.000 0.812 60 A HN 0.748 nan 8.150 nan 0.000 0.446 61 N N -0.712 117.843 118.700 -0.243 0.000 2.216 61 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 61 N C 1.556 176.962 175.510 -0.174 0.000 1.017 61 N CA 1.409 54.360 53.050 -0.165 0.000 0.861 61 N CB -0.032 38.365 38.487 -0.149 0.000 0.986 61 N HN 0.302 nan 8.380 nan 0.000 0.428 62 K N 0.773 121.020 120.400 -0.254 0.000 2.373 62 K HA 0.219 4.539 4.320 -0.000 0.000 0.200 62 K C -0.538 175.923 176.600 -0.232 0.000 1.054 62 K CA 0.073 56.237 56.287 -0.204 0.000 1.065 62 K CB 0.409 32.804 32.500 -0.174 0.000 0.886 62 K HN -0.092 nan 8.250 nan 0.000 0.546 63 K N 0.603 120.757 120.400 -0.411 0.000 3.129 63 K HA -0.154 4.166 4.320 -0.000 0.000 0.273 63 K C -0.597 175.828 176.600 -0.292 0.000 1.123 63 K CA 1.120 57.154 56.287 -0.423 0.000 0.800 63 K CB -2.579 29.895 32.500 -0.042 0.000 1.238 63 K HN 0.539 nan 8.250 nan 0.000 0.492 64 T N -2.390 111.950 114.554 -0.358 0.000 2.945 64 T HA 0.738 5.088 4.350 -0.000 0.000 0.286 64 T C 0.148 174.749 174.700 -0.166 0.000 1.025 64 T CA -0.251 61.757 62.100 -0.152 0.000 1.039 64 T CB 2.139 70.966 68.868 -0.067 0.000 1.068 64 T HN 0.242 nan 8.240 nan 0.000 0.497 65 S N 0.533 116.216 115.700 -0.028 0.000 2.627 65 S HA 0.887 5.357 4.470 -0.000 0.000 0.283 65 S C -1.083 173.476 174.600 -0.069 0.000 1.127 65 S CA -1.108 56.991 58.200 -0.169 0.000 0.863 65 S CB 1.354 64.434 63.200 -0.201 0.000 1.121 65 S HN 1.123 nan 8.310 nan 0.000 0.479 66 F N -1.611 118.100 119.950 -0.399 0.000 2.626 66 F HA 0.863 5.390 4.527 -0.000 0.000 0.311 66 F C -2.058 173.480 175.800 -0.435 0.000 1.088 66 F CA -1.483 56.347 58.000 -0.284 0.000 0.949 66 F CB 0.799 39.696 39.000 -0.172 0.000 1.322 66 F HN 0.586 nan 8.300 nan 0.000 0.461 67 Y N 0.626 120.980 120.300 0.089 0.000 2.499 67 Y HA 0.652 5.202 4.550 -0.000 0.000 0.347 67 Y C -0.780 175.242 175.900 0.203 0.000 0.987 67 Y CA -1.007 57.084 58.100 -0.015 0.000 1.044 67 Y CB 2.297 40.610 38.460 -0.245 0.000 1.245 67 Y HN 0.704 nan 8.280 nan 0.000 0.461 68 N N 1.331 120.288 118.700 0.428 0.000 2.525 68 N HA 0.656 5.396 4.740 -0.000 0.000 0.270 68 N C -2.000 173.780 175.510 0.450 0.000 1.321 68 N CA -0.735 52.560 53.050 0.407 0.000 0.797 68 N CB 2.234 40.913 38.487 0.320 0.000 1.529 68 N HN 0.321 nan 8.380 nan 0.000 0.491 69 I N 0.919 121.719 120.570 0.384 0.000 2.466 69 I HA 0.514 4.684 4.170 -0.000 0.000 0.289 69 I C 0.162 176.487 176.117 0.347 0.000 1.026 69 I CA -0.427 61.072 61.300 0.332 0.000 1.078 69 I CB 1.099 39.247 38.000 0.247 0.000 1.249 69 I HN 0.609 nan 8.210 nan 0.000 0.429 70 G N 4.273 113.293 108.800 0.367 0.000 2.432 70 G HA2 0.665 4.625 3.960 -0.000 0.000 0.331 70 G HA3 0.665 4.625 3.960 -0.000 0.000 0.331 70 G C -1.128 173.915 174.900 0.239 0.000 1.170 70 G CA -0.321 45.013 45.100 0.390 0.000 0.943 70 G HN 0.626 nan 8.290 nan 0.000 0.483 71 E N 0.007 120.298 120.200 0.151 0.000 2.335 71 E HA 0.608 4.958 4.350 -0.000 0.000 0.280 71 E C -0.242 176.379 176.600 0.034 0.000 0.918 71 E CA -0.643 55.801 56.400 0.073 0.000 0.765 71 E CB 1.918 31.652 29.700 0.057 0.000 1.218 71 E HN 0.922 nan 8.360 nan 0.000 0.425 72 G N 2.473 111.277 108.800 0.006 0.000 2.561 72 G HA2 0.355 4.315 3.960 -0.000 0.000 0.310 72 G HA3 0.355 4.315 3.960 -0.000 0.000 0.310 72 G C -1.581 173.315 174.900 -0.006 0.000 1.292 72 G CA -0.749 44.361 45.100 0.017 0.000 0.811 72 G HN 0.252 nan 8.290 nan 0.000 0.482 73 K N 0.595 121.016 120.400 0.035 0.000 2.221 73 K HA 0.481 4.801 4.320 -0.000 0.000 0.258 73 K C -0.183 176.469 176.600 0.088 0.000 0.944 73 K CA -0.687 55.617 56.287 0.028 0.000 0.823 73 K CB 2.359 34.875 32.500 0.025 0.000 1.113 73 K HN 0.403 nan 8.250 nan 0.000 0.431 74 L N 3.084 124.349 121.223 0.070 0.000 2.499 74 L HA -0.022 4.318 4.340 -0.000 0.000 0.273 74 L C 1.068 178.005 176.870 0.112 0.000 1.195 74 L CA 0.274 55.197 54.840 0.139 0.000 0.882 74 L CB 0.241 42.369 42.059 0.115 0.000 1.133 74 L HN 0.337 nan 8.230 nan 0.000 0.483 75 E N 1.474 121.750 120.200 0.127 0.000 2.390 75 E HA 0.002 4.352 4.350 -0.000 0.000 0.261 75 E C 1.004 177.646 176.600 0.071 0.000 1.076 75 E CA 0.221 56.671 56.400 0.082 0.000 0.905 75 E CB 1.038 30.781 29.700 0.071 0.000 0.984 75 E HN 0.670 nan 8.360 nan 0.000 0.427 76 S N 0.224 115.954 115.700 0.051 0.000 2.461 76 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 76 S C 1.654 176.280 174.600 0.045 0.000 1.005 76 S CA 1.000 59.227 58.200 0.045 0.000 0.942 76 S CB -0.068 63.151 63.200 0.032 0.000 0.776 76 S HN 0.428 nan 8.310 nan 0.000 0.514 77 S N 0.546 116.271 115.700 0.042 0.000 2.458 77 S HA 0.553 5.023 4.470 -0.000 0.000 0.223 77 S C 0.998 175.620 174.600 0.037 0.000 1.019 77 S CA 0.176 58.396 58.200 0.034 0.000 0.937 77 S CB -0.134 63.081 63.200 0.025 0.000 0.788 77 S HN 0.912 nan 8.310 nan 0.000 0.511 78 G N 0.084 108.913 108.800 0.049 0.000 2.490 78 G HA2 0.461 4.421 3.960 -0.000 0.000 0.308 78 G HA3 0.461 4.421 3.960 -0.000 0.000 0.308 78 G C -1.843 173.102 174.900 0.075 0.000 1.286 78 G CA -1.036 44.094 45.100 0.052 0.000 0.825 78 G HN 0.234 nan 8.290 nan 0.000 0.479 79 L N 1.576 122.836 121.223 0.060 0.000 2.404 79 L HA 0.522 4.862 4.340 -0.000 0.000 0.277 79 L C 0.059 176.952 176.870 0.039 0.000 1.184 79 L CA 0.066 54.954 54.840 0.081 0.000 1.013 79 L CB 0.036 42.105 42.059 0.016 0.000 1.318 79 L HN 0.601 nan 8.230 nan 0.000 0.435 80 Q N 3.713 123.591 119.800 0.129 0.000 2.386 80 Q HA 0.391 4.731 4.340 -0.000 0.000 0.274 80 Q C -2.002 174.122 176.000 0.206 0.000 1.011 80 Q CA -0.753 55.083 55.803 0.054 0.000 0.867 80 Q CB 2.306 31.048 28.738 0.007 0.000 1.409 80 Q HN 0.449 nan 8.270 nan 0.000 0.395 81 Y N -1.602 118.731 120.300 0.056 0.000 2.552 81 Y HA 0.664 5.214 4.550 -0.000 0.000 0.337 81 Y C -1.317 174.579 175.900 -0.007 0.000 1.094 81 Y CA -0.947 57.181 58.100 0.047 0.000 1.028 81 Y CB 1.792 40.313 38.460 0.102 0.000 1.321 81 Y HN 0.329 nan 8.280 nan 0.000 0.456 82 T N 2.865 117.476 114.554 0.095 0.000 2.758 82 T HA 0.779 5.129 4.350 -0.000 0.000 0.285 82 T C -0.322 174.359 174.700 -0.033 0.000 0.981 82 T CA -0.345 61.740 62.100 -0.025 0.000 0.965 82 T CB 0.807 69.667 68.868 -0.013 0.000 0.927 82 T HN 0.924 nan 8.240 nan 0.000 0.448 83 A N 3.802 126.473 122.820 -0.247 0.000 2.337 83 A HA 0.725 5.045 4.320 -0.000 0.000 0.329 83 A C 0.085 177.565 177.584 -0.174 0.000 1.146 83 A CA -1.021 50.862 52.037 -0.257 0.000 0.800 83 A CB 0.806 19.496 19.000 -0.516 0.000 1.220 83 A HN 0.856 nan 8.150 nan 0.000 0.472 84 K N 0.602 120.986 120.400 -0.027 0.000 2.098 84 K HA 0.662 4.982 4.320 -0.000 0.000 0.261 84 K C -1.202 175.494 176.600 0.159 0.000 0.987 84 K CA -0.381 55.915 56.287 0.014 0.000 0.916 84 K CB 0.911 33.386 32.500 -0.041 0.000 1.039 84 K HN 0.783 nan 8.250 nan 0.000 0.455 85 Y N -1.146 119.219 120.300 0.109 0.000 2.470 85 Y HA 0.421 4.971 4.550 0.000 0.000 0.341 85 Y C -1.195 174.783 175.900 0.130 0.000 1.021 85 Y CA -1.300 56.905 58.100 0.175 0.000 1.025 85 Y CB 1.514 40.156 38.460 0.303 0.000 1.266 85 Y HN 0.710 nan 8.280 nan 0.000 0.448 86 K N 1.088 121.643 120.400 0.259 0.000 2.185 86 K HA 0.749 5.069 4.320 -0.000 0.000 0.240 86 K C -1.069 175.695 176.600 0.273 0.000 0.983 86 K CA -0.815 55.583 56.287 0.186 0.000 0.873 86 K CB 1.845 34.422 32.500 0.129 0.000 1.118 86 K HN 0.686 nan 8.250 nan 0.000 0.441 87 T N 1.280 115.958 114.554 0.206 0.000 2.795 87 T HA 0.407 4.757 4.350 -0.000 0.000 0.282 87 T C -0.302 174.516 174.700 0.197 0.000 0.980 87 T CA -0.745 61.486 62.100 0.219 0.000 1.012 87 T CB 1.096 70.057 68.868 0.154 0.000 0.936 87 T HN 0.547 nan 8.240 nan 0.000 0.457 88 V N 0.432 120.491 119.914 0.242 0.000 3.102 88 V HA 0.832 4.952 4.120 -0.000 0.000 0.312 88 V C -0.635 175.564 176.094 0.174 0.000 1.135 88 V CA -1.379 61.045 62.300 0.207 0.000 1.022 88 V CB 2.094 34.071 31.823 0.258 0.000 1.056 88 V HN 0.809 nan 8.190 nan 0.000 0.436 89 D N 1.401 121.846 120.400 0.075 0.000 2.478 89 D HA 0.220 4.860 4.640 -0.000 0.000 0.269 89 D C 0.999 177.093 176.300 -0.345 0.000 1.232 89 D CA -0.107 53.854 54.000 -0.065 0.000 1.059 89 D CB 0.662 41.454 40.800 -0.013 0.000 1.104 89 D HN 0.827 nan 8.370 nan 0.000 0.566 90 K N -0.672 119.384 120.400 -0.574 0.000 2.442 90 K HA -0.081 4.239 4.320 -0.000 0.000 0.198 90 K C 0.806 177.360 176.600 -0.077 0.000 1.042 90 K CA 0.788 56.646 56.287 -0.716 0.000 0.958 90 K CB -0.160 32.068 32.500 -0.454 0.000 0.766 90 K HN 0.225 nan 8.250 nan 0.000 0.474 91 K N 0.968 121.351 120.400 -0.030 0.000 2.372 91 K HA 0.159 4.479 4.320 -0.000 0.000 0.200 91 K C -0.419 176.211 176.600 0.050 0.000 1.022 91 K CA -0.117 56.186 56.287 0.027 0.000 1.125 91 K CB 0.435 32.941 32.500 0.011 0.000 0.855 91 K HN 0.102 nan 8.250 nan 0.000 0.524 92 K N -0.923 119.543 120.400 0.110 0.000 3.341 92 K HA -0.193 4.127 4.320 -0.000 0.000 0.305 92 K C -0.257 176.397 176.600 0.090 0.000 1.270 92 K CA 0.568 56.937 56.287 0.137 0.000 0.897 92 K CB -2.017 30.517 32.500 0.057 0.000 1.264 92 K HN 0.315 nan 8.250 nan 0.000 0.468 93 A N 1.163 124.023 122.820 0.066 0.000 2.440 93 A HA 0.389 4.709 4.320 -0.000 0.000 0.251 93 A C 0.739 178.368 177.584 0.076 0.000 1.089 93 A CA -0.333 51.738 52.037 0.057 0.000 0.779 93 A CB 0.535 19.559 19.000 0.040 0.000 1.022 93 A HN 0.127 nan 8.150 nan 0.000 0.492 94 V N 4.585 124.541 119.914 0.070 0.000 2.529 94 V HA -0.004 4.116 4.120 -0.000 0.000 0.292 94 V C 1.230 177.363 176.094 0.065 0.000 1.028 94 V CA 0.457 62.803 62.300 0.077 0.000 1.074 94 V CB 0.181 32.042 31.823 0.064 0.000 0.958 94 V HN 0.868 nan 8.190 nan 0.000 0.481 95 L N 3.564 124.833 121.223 0.077 0.000 2.269 95 L HA 0.270 4.610 4.340 -0.000 0.000 0.200 95 L C 0.844 177.744 176.870 0.050 0.000 1.069 95 L CA 0.849 55.727 54.840 0.063 0.000 0.804 95 L CB -0.018 42.087 42.059 0.076 0.000 0.987 95 L HN 0.513 nan 8.230 nan 0.000 0.468 96 K N 0.632 121.066 120.400 0.057 0.000 2.482 96 K HA 0.321 4.641 4.320 -0.000 0.000 0.251 96 K C -0.914 175.708 176.600 0.037 0.000 0.936 96 K CA -0.684 55.625 56.287 0.036 0.000 0.791 96 K CB 2.705 35.220 32.500 0.025 0.000 1.213 96 K HN -0.154 nan 8.250 nan 0.000 0.428 97 E N 0.964 121.174 120.200 0.017 0.000 2.410 97 E HA 0.130 4.480 4.350 -0.000 0.000 0.255 97 E C 0.020 176.605 176.600 -0.025 0.000 1.194 97 E CA -0.119 56.285 56.400 0.008 0.000 0.955 97 E CB 0.594 30.294 29.700 -0.000 0.000 0.988 97 E HN 0.674 nan 8.360 nan 0.000 0.461 98 A N 1.588 124.381 122.820 -0.045 0.000 2.498 98 A HA -0.030 4.290 4.320 -0.000 0.000 0.239 98 A C 0.188 177.688 177.584 -0.140 0.000 1.068 98 A CA -0.111 51.848 52.037 -0.130 0.000 0.766 98 A CB 0.091 19.018 19.000 -0.122 0.000 1.003 98 A HN 0.428 nan 8.150 nan 0.000 0.497 99 D N 1.769 122.042 120.400 -0.211 0.000 2.347 99 D HA 0.135 4.775 4.640 -0.000 0.000 0.235 99 D C 0.731 176.933 176.300 -0.163 0.000 1.149 99 D CA -0.264 53.643 54.000 -0.156 0.000 0.850 99 D CB 0.660 41.371 40.800 -0.148 0.000 1.061 99 D HN 0.475 nan 8.370 nan 0.000 0.487 100 E N 2.901 123.039 120.200 -0.103 0.000 2.401 100 E HA -0.166 4.184 4.350 -0.000 0.000 0.199 100 E C 1.394 177.956 176.600 -0.064 0.000 1.023 100 E CA 0.519 56.871 56.400 -0.080 0.000 0.859 100 E CB 0.036 29.706 29.700 -0.052 0.000 0.780 100 E HN 0.671 nan 8.360 nan 0.000 0.523 101 K N 0.478 120.840 120.400 -0.064 0.000 2.487 101 K HA 0.059 4.379 4.320 -0.000 0.000 0.192 101 K C 0.208 176.789 176.600 -0.031 0.000 1.027 101 K CA 0.181 56.444 56.287 -0.040 0.000 1.054 101 K CB 0.064 32.545 32.500 -0.031 0.000 0.824 101 K HN -0.012 nan 8.250 nan 0.000 0.510 102 N N 0.845 119.507 118.700 -0.064 0.000 2.319 102 N HA 0.237 4.977 4.740 -0.000 0.000 0.305 102 N C -1.253 174.271 175.510 0.022 0.000 1.103 102 N CA -0.701 52.341 53.050 -0.013 0.000 0.815 102 N CB 1.851 40.290 38.487 -0.081 0.000 1.288 102 N HN 0.244 nan 8.380 nan 0.000 0.493 103 S N -0.001 115.815 115.700 0.193 0.000 2.611 103 S HA 0.503 4.973 4.470 -0.000 0.000 0.268 103 S C -1.820 172.963 174.600 0.305 0.000 1.156 103 S CA -0.994 57.334 58.200 0.212 0.000 0.817 103 S CB 0.950 64.184 63.200 0.056 0.000 1.122 103 S HN 0.631 nan 8.310 nan 0.000 0.466 104 Y N -1.220 119.175 120.300 0.158 0.000 2.477 104 Y HA 0.838 5.388 4.550 0.000 0.000 0.347 104 Y C -0.851 175.049 175.900 -0.001 0.000 0.981 104 Y CA -0.940 57.178 58.100 0.030 0.000 1.033 104 Y CB 1.617 40.041 38.460 -0.059 0.000 1.245 104 Y HN 0.631 nan 8.280 nan 0.000 0.455 105 T N 5.585 120.172 114.554 0.054 0.000 2.772 105 T HA 0.457 4.807 4.350 -0.000 0.000 0.288 105 T C -1.072 173.592 174.700 -0.061 0.000 0.994 105 T CA -0.468 61.604 62.100 -0.047 0.000 0.951 105 T CB 0.798 69.657 68.868 -0.015 0.000 0.933 105 T HN 0.786 nan 8.240 nan 0.000 0.447 106 L N 3.744 124.818 121.223 -0.249 0.000 2.313 106 L HA 0.621 4.961 4.340 -0.000 0.000 0.283 106 L C -0.568 176.086 176.870 -0.360 0.000 1.013 106 L CA -0.232 54.410 54.840 -0.330 0.000 0.816 106 L CB 1.226 42.992 42.059 -0.488 0.000 1.236 106 L HN 0.556 nan 8.230 nan 0.000 0.419 107 T N 4.163 118.610 114.554 -0.178 0.000 2.815 107 T HA 0.364 4.714 4.350 -0.000 0.000 0.289 107 T C -0.405 174.208 174.700 -0.144 0.000 1.000 107 T CA -0.374 61.647 62.100 -0.131 0.000 0.958 107 T CB 1.515 70.355 68.868 -0.047 0.000 0.944 107 T HN 0.273 nan 8.240 nan 0.000 0.442 108 V N 5.600 125.384 119.914 -0.216 0.000 2.455 108 V HA 0.198 4.318 4.120 -0.000 0.000 0.273 108 V C 1.119 177.150 176.094 -0.105 0.000 1.045 108 V CA -0.075 62.081 62.300 -0.239 0.000 0.976 108 V CB 0.577 32.140 31.823 -0.433 0.000 0.993 108 V HN 0.858 nan 8.190 nan 0.000 0.475 109 L N 2.421 123.614 121.223 -0.051 0.000 2.408 109 L HA 0.392 4.732 4.340 -0.000 0.000 0.215 109 L C 0.672 177.535 176.870 -0.011 0.000 1.081 109 L CA 0.493 55.330 54.840 -0.004 0.000 0.840 109 L CB 0.274 42.367 42.059 0.055 0.000 1.002 109 L HN 0.666 nan 8.230 nan 0.000 0.468 110 E N -0.187 119.997 120.200 -0.027 0.000 2.380 110 E HA 0.693 5.043 4.350 -0.000 0.000 0.281 110 E C -1.826 174.764 176.600 -0.017 0.000 0.999 110 E CA -0.340 56.051 56.400 -0.015 0.000 0.800 110 E CB 2.119 31.812 29.700 -0.012 0.000 1.228 110 E HN 0.048 nan 8.360 nan 0.000 0.436 111 A N 2.946 125.783 122.820 0.028 0.000 2.513 111 A HA 0.702 5.022 4.320 -0.000 0.000 0.296 111 A C -1.561 176.094 177.584 0.119 0.000 1.052 111 A CA -0.381 51.706 52.037 0.083 0.000 0.714 111 A CB 1.060 20.161 19.000 0.168 0.000 1.279 111 A HN 0.669 nan 8.150 nan 0.000 0.397 112 D N -0.049 120.442 120.400 0.151 0.000 2.837 112 D HA 0.389 5.029 4.640 -0.000 0.000 0.294 112 D C -0.209 176.218 176.300 0.212 0.000 1.158 112 D CA -0.316 53.773 54.000 0.149 0.000 1.073 112 D CB 0.126 40.984 40.800 0.096 0.000 1.419 112 D HN 0.126 nan 8.370 nan 0.000 0.584 113 D N -1.080 119.420 120.400 0.167 0.000 2.264 113 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 113 D C 1.402 177.855 176.300 0.255 0.000 0.966 113 D CA 1.718 55.828 54.000 0.184 0.000 0.864 113 D CB 0.032 40.897 40.800 0.108 0.000 0.933 113 D HN 0.409 nan 8.370 nan 0.000 0.499 114 S N -1.880 113.953 115.700 0.222 0.000 2.549 114 S HA 0.245 4.715 4.470 -0.000 0.000 0.225 114 S C 0.694 175.413 174.600 0.199 0.000 1.039 114 S CA -0.350 57.983 58.200 0.222 0.000 0.942 114 S CB 1.005 64.289 63.200 0.139 0.000 0.881 114 S HN -0.061 nan 8.310 nan 0.000 0.503 115 S N -0.002 115.833 115.700 0.224 0.000 2.570 115 S HA 0.877 5.347 4.470 -0.000 0.000 0.270 115 S C -0.999 173.578 174.600 -0.039 0.000 1.149 115 S CA -0.390 57.883 58.200 0.121 0.000 0.837 115 S CB 1.734 64.967 63.200 0.054 0.000 1.124 115 S HN 0.896 nan 8.310 nan 0.000 0.465 116 A N 0.609 123.255 122.820 -0.290 0.000 2.602 116 A HA 0.896 5.216 4.320 -0.000 0.000 0.290 116 A C -2.260 175.203 177.584 -0.201 0.000 1.114 116 A CA -0.625 51.222 52.037 -0.317 0.000 0.683 116 A CB 1.404 20.012 19.000 -0.653 0.000 1.281 116 A HN 0.858 nan 8.150 nan 0.000 0.416 117 L N 1.005 122.159 121.223 -0.115 0.000 2.409 117 L HA 0.789 5.129 4.340 -0.000 0.000 0.272 117 L C -0.760 176.111 176.870 0.000 0.000 0.980 117 L CA -0.497 54.333 54.840 -0.017 0.000 0.826 117 L CB 1.843 43.915 42.059 0.022 0.000 1.268 117 L HN 1.390 nan 8.230 nan 0.000 0.407 118 V N 1.523 121.466 119.914 0.049 0.000 2.962 118 V HA 0.657 4.777 4.120 -0.000 0.000 0.313 118 V C -1.271 174.879 176.094 0.093 0.000 1.099 118 V CA -0.517 61.800 62.300 0.028 0.000 0.971 118 V CB 1.835 33.638 31.823 -0.035 0.000 1.028 118 V HN 0.976 nan 8.190 nan 0.000 0.430 119 H N 3.569 122.588 119.070 -0.085 0.000 2.466 119 H HA 0.688 5.244 4.556 -0.000 0.000 0.338 119 H C -1.621 173.572 175.328 -0.224 0.000 1.091 119 H CA -0.804 55.095 56.048 -0.248 0.000 1.207 119 H CB 1.857 31.436 29.762 -0.305 0.000 1.466 119 H HN 0.779 nan 8.280 nan 0.000 0.493 120 I N 4.672 124.774 120.570 -0.779 0.000 2.436 120 I HA 0.135 4.305 4.170 -0.000 0.000 0.289 120 I C -0.357 175.416 176.117 -0.574 0.000 1.010 120 I CA -0.713 60.300 61.300 -0.479 0.000 1.098 120 I CB 1.805 39.597 38.000 -0.347 0.000 1.266 120 I HN 0.481 nan 8.210 nan 0.000 0.434 121 c N 8.053 126.516 118.600 -0.228 0.000 2.258 121 c HA 0.564 5.134 4.570 -0.000 0.000 0.321 121 c C -0.357 173.724 174.090 -0.015 0.000 1.168 121 c CA -0.594 55.677 56.329 -0.096 0.000 1.531 121 c CB -0.215 42.323 42.510 0.047 0.000 2.095 121 c HN 0.662 nan 8.230 nan 0.000 0.449 122 L N 7.046 128.244 121.223 -0.041 0.000 2.290 122 L HA 0.591 4.931 4.340 -0.000 0.000 0.284 122 L C 0.026 176.917 176.870 0.034 0.000 1.078 122 L CA 0.620 55.470 54.840 0.017 0.000 0.815 122 L CB 0.323 42.340 42.059 -0.070 0.000 1.162 122 L HN 0.648 nan 8.230 nan 0.000 0.435 123 R N 4.362 124.913 120.500 0.086 0.000 2.534 123 R HA 0.494 4.834 4.340 -0.000 0.000 0.301 123 R C -1.034 175.319 176.300 0.089 0.000 0.961 123 R CA -0.570 55.569 56.100 0.066 0.000 0.871 123 R CB 1.624 31.959 30.300 0.058 0.000 1.170 123 R HN 0.596 nan 8.270 nan 0.000 0.446 124 E N 1.719 121.951 120.200 0.053 0.000 2.186 124 E HA 0.301 4.651 4.350 -0.000 0.000 0.255 124 E C 0.249 176.860 176.600 0.019 0.000 0.881 124 E CA -0.291 56.137 56.400 0.048 0.000 0.752 124 E CB 1.818 31.541 29.700 0.038 0.000 1.176 124 E HN 0.850 nan 8.360 nan 0.000 0.421 125 G N 2.755 111.562 108.800 0.011 0.000 2.596 125 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.304 125 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.304 125 G C 0.571 175.473 174.900 0.004 0.000 1.189 125 G CA 0.228 45.328 45.100 0.000 0.000 0.986 125 G HN 0.470 nan 8.290 nan 0.000 0.548 126 S N 1.285 116.985 115.700 0.001 0.000 2.484 126 S HA 0.488 4.958 4.470 -0.000 0.000 0.242 126 S C 0.011 174.613 174.600 0.003 0.000 1.158 126 S CA 0.133 58.335 58.200 0.003 0.000 1.162 126 S CB -0.216 62.984 63.200 0.000 0.000 0.850 126 S HN 0.503 nan 8.310 nan 0.000 0.477 127 K N 1.353 121.756 120.400 0.005 0.000 2.397 127 K HA 0.451 4.771 4.320 -0.000 0.000 0.253 127 K C -1.435 175.169 176.600 0.007 0.000 0.932 127 K CA -0.829 55.460 56.287 0.004 0.000 0.795 127 K CB 1.356 33.855 32.500 -0.001 0.000 1.159 127 K HN 0.054 nan 8.250 nan 0.000 0.424 128 D N 1.607 122.010 120.400 0.006 0.000 2.283 128 D HA 0.075 4.715 4.640 -0.000 0.000 0.248 128 D C 0.495 176.790 176.300 -0.007 0.000 1.072 128 D CA -0.396 53.606 54.000 0.004 0.000 0.929 128 D CB 1.338 42.141 40.800 0.006 0.000 1.182 128 D HN 0.300 nan 8.370 nan 0.000 0.433 129 L N 0.717 121.928 121.223 -0.020 0.000 2.558 129 L HA 0.277 4.617 4.340 -0.000 0.000 0.225 129 L C 0.686 177.536 176.870 -0.033 0.000 1.128 129 L CA 0.914 55.734 54.840 -0.034 0.000 0.868 129 L CB -0.533 41.488 42.059 -0.062 0.000 1.006 129 L HN 0.637 nan 8.230 nan 0.000 0.454 130 G N -0.264 108.521 108.800 -0.025 0.000 2.758 130 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.686 130 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.686 130 G C -0.991 173.878 174.900 -0.053 0.000 1.389 130 G CA -0.391 44.700 45.100 -0.016 0.000 0.845 130 G HN 0.188 nan 8.290 nan 0.000 0.572 131 D N -0.508 119.880 120.400 -0.021 0.000 2.455 131 D HA 0.367 5.007 4.640 -0.000 0.000 0.241 131 D C 0.387 176.555 176.300 -0.219 0.000 1.138 131 D CA 0.538 54.477 54.000 -0.101 0.000 0.877 131 D CB 1.568 42.404 40.800 0.060 0.000 1.187 131 D HN 0.621 nan 8.370 nan 0.000 0.451 132 L N 3.683 124.615 121.223 -0.486 0.000 2.376 132 L HA 0.339 4.679 4.340 -0.000 0.000 0.275 132 L C -1.782 174.809 176.870 -0.464 0.000 0.987 132 L CA -0.677 53.964 54.840 -0.332 0.000 0.828 132 L CB 1.127 43.028 42.059 -0.264 0.000 1.249 132 L HN 0.195 nan 8.230 nan 0.000 0.409 133 Y N 2.372 122.635 120.300 -0.063 0.000 2.341 133 Y HA 0.701 5.251 4.550 0.000 0.000 0.337 133 Y C 0.355 176.369 175.900 0.190 0.000 1.014 133 Y CA -0.518 57.622 58.100 0.066 0.000 1.111 133 Y CB 2.165 40.705 38.460 0.133 0.000 1.194 133 Y HN 0.645 nan 8.280 nan 0.000 0.462 134 T N -0.195 114.568 114.554 0.349 0.000 2.879 134 T HA 0.626 4.976 4.350 -0.000 0.000 0.290 134 T C -0.975 173.898 174.700 0.289 0.000 0.993 134 T CA -0.853 61.454 62.100 0.344 0.000 0.975 134 T CB 0.918 69.904 68.868 0.196 0.000 0.981 134 T HN 0.296 nan 8.240 nan 0.000 0.439 135 V N 4.757 124.857 119.914 0.311 0.000 2.461 135 V HA 0.431 4.551 4.120 -0.000 0.000 0.275 135 V C 0.025 176.207 176.094 0.146 0.000 1.047 135 V CA -0.597 61.795 62.300 0.152 0.000 0.955 135 V CB 0.738 32.614 31.823 0.088 0.000 0.988 135 V HN 0.785 nan 8.190 nan 0.000 0.471 136 L N 5.183 126.406 121.223 -0.000 0.000 2.346 136 L HA 0.797 5.137 4.340 -0.000 0.000 0.274 136 L C 0.152 177.061 176.870 0.066 0.000 1.007 136 L CA -0.369 54.454 54.840 -0.028 0.000 0.818 136 L CB 2.286 44.057 42.059 -0.479 0.000 1.284 136 L HN 0.783 nan 8.230 nan 0.000 0.424 137 T N -3.941 110.779 114.554 0.277 0.000 2.901 137 T HA 0.379 4.729 4.350 -0.000 0.000 0.293 137 T C 0.493 175.399 174.700 0.343 0.000 1.084 137 T CA -0.723 61.554 62.100 0.296 0.000 1.008 137 T CB 1.610 70.589 68.868 0.185 0.000 1.170 137 T HN 0.480 nan 8.240 nan 0.000 0.509 138 H N 0.429 119.650 119.070 0.252 0.000 2.502 138 H HA 0.179 4.735 4.556 -0.000 0.000 0.283 138 H C 0.386 175.799 175.328 0.142 0.000 1.015 138 H CA 0.690 56.752 56.048 0.024 0.000 1.298 138 H CB 0.379 30.034 29.762 -0.179 0.000 1.411 138 H HN 0.620 nan 8.280 nan 0.000 0.556 139 Q N 1.466 121.385 119.800 0.197 0.000 2.316 139 Q HA 0.248 4.588 4.340 -0.000 0.000 0.264 139 Q C -0.024 175.871 176.000 -0.176 0.000 0.987 139 Q CA -0.745 55.066 55.803 0.014 0.000 0.852 139 Q CB 2.545 31.278 28.738 -0.009 0.000 1.287 139 Q HN 0.069 nan 8.270 nan 0.000 0.448 140 K N 2.561 122.563 120.400 -0.663 0.000 2.436 140 K HA -0.082 4.238 4.320 -0.000 0.000 0.275 140 K C -0.706 175.707 176.600 -0.311 0.000 0.999 140 K CA 0.320 56.111 56.287 -0.827 0.000 0.980 140 K CB 0.371 32.034 32.500 -1.395 0.000 0.919 140 K HN 0.686 nan 8.250 nan 0.000 0.484 141 D N -0.406 119.890 120.400 -0.172 0.000 3.077 141 D HA -0.210 4.430 4.640 -0.000 0.000 0.217 141 D C -0.213 176.062 176.300 -0.043 0.000 1.162 141 D CA 1.525 55.477 54.000 -0.080 0.000 0.943 141 D CB -1.467 39.291 40.800 -0.071 0.000 1.122 141 D HN 0.739 nan 8.370 nan 0.000 0.413 142 A N -0.160 122.643 122.820 -0.028 0.000 2.287 142 A HA 0.457 4.777 4.320 -0.000 0.000 0.273 142 A C 0.683 178.300 177.584 0.054 0.000 1.091 142 A CA -0.172 51.873 52.037 0.014 0.000 0.817 142 A CB 0.877 19.893 19.000 0.027 0.000 1.069 142 A HN -0.046 nan 8.150 nan 0.000 0.492 143 E N 1.125 121.361 120.200 0.060 0.000 2.277 143 E HA 0.388 4.738 4.350 -0.000 0.000 0.274 143 E C -2.206 174.437 176.600 0.071 0.000 1.022 143 E CA -1.662 54.790 56.400 0.087 0.000 0.853 143 E CB 0.866 30.598 29.700 0.054 0.000 1.086 143 E HN 0.483 nan 8.360 nan 0.000 0.397 144 P HA -0.008 nan 4.420 nan 0.000 0.272 144 P C -0.133 177.168 177.300 0.001 0.000 1.230 144 P CA -0.242 62.873 63.100 0.025 0.000 0.788 144 P CB 0.516 32.199 31.700 -0.029 0.000 0.949 145 S N 0.336 116.041 115.700 0.008 0.000 2.589 145 S HA 0.237 4.707 4.470 -0.000 0.000 0.265 145 S C 1.575 176.163 174.600 -0.021 0.000 1.342 145 S CA -0.009 58.194 58.200 0.004 0.000 1.005 145 S CB 0.240 63.453 63.200 0.022 0.000 0.909 145 S HN 0.576 nan 8.310 nan 0.000 0.555 146 A N 1.593 124.403 122.820 -0.017 0.000 1.940 146 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 146 A C 2.177 179.743 177.584 -0.031 0.000 1.176 146 A CA 1.866 53.886 52.037 -0.028 0.000 0.631 146 A CB -0.916 18.073 19.000 -0.018 0.000 0.814 146 A HN 0.959 nan 8.150 nan 0.000 0.446 147 K N -0.362 120.028 120.400 -0.016 0.000 2.057 147 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 147 K C 1.767 178.351 176.600 -0.027 0.000 1.049 147 K CA 1.684 57.962 56.287 -0.014 0.000 0.931 147 K CB -0.228 32.275 32.500 0.004 0.000 0.714 147 K HN 0.252 nan 8.250 nan 0.000 0.440 148 V N 1.666 121.559 119.914 -0.034 0.000 2.453 148 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 148 V C 2.077 178.114 176.094 -0.095 0.000 1.048 148 V CA 1.580 63.847 62.300 -0.055 0.000 1.049 148 V CB -0.290 31.502 31.823 -0.051 0.000 0.672 148 V HN 0.331 nan 8.190 nan 0.000 0.457 149 K N -0.079 120.256 120.400 -0.109 0.000 2.097 149 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 149 K C 2.476 179.005 176.600 -0.118 0.000 1.049 149 K CA 1.608 57.806 56.287 -0.149 0.000 0.933 149 K CB -0.343 32.073 32.500 -0.140 0.000 0.717 149 K HN 0.404 nan 8.250 nan 0.000 0.442 150 S N 0.803 116.456 115.700 -0.078 0.000 2.368 150 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 150 S C 2.105 176.671 174.600 -0.057 0.000 1.030 150 S CA 1.194 59.358 58.200 -0.059 0.000 0.999 150 S CB -0.190 62.986 63.200 -0.039 0.000 0.844 150 S HN 0.367 nan 8.310 nan 0.000 0.459 151 A N 0.931 123.719 122.820 -0.053 0.000 1.948 151 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 151 A C 2.322 179.874 177.584 -0.053 0.000 1.177 151 A CA 1.943 53.956 52.037 -0.041 0.000 0.636 151 A CB -1.151 17.831 19.000 -0.029 0.000 0.815 151 A HN 0.469 nan 8.150 nan 0.000 0.449 152 V N -0.418 119.440 119.914 -0.093 0.000 2.255 152 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 152 V C 2.747 178.787 176.094 -0.090 0.000 1.051 152 V CA 2.586 64.815 62.300 -0.118 0.000 1.018 152 V CB -1.375 30.291 31.823 -0.263 0.000 0.641 152 V HN 0.615 nan 8.190 nan 0.000 0.445 153 T N -0.898 113.605 114.554 -0.086 0.000 2.746 153 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 153 T C 1.905 176.576 174.700 -0.048 0.000 1.039 153 T CA 1.236 63.299 62.100 -0.061 0.000 1.142 153 T CB -0.275 68.558 68.868 -0.058 0.000 0.866 153 T HN 0.368 nan 8.240 nan 0.000 0.444 154 Q N 0.611 120.385 119.800 -0.042 0.000 2.369 154 Q HA 0.209 4.549 4.340 -0.000 0.000 0.206 154 Q C 2.215 178.199 176.000 -0.027 0.000 0.963 154 Q CA 0.639 56.424 55.803 -0.029 0.000 0.894 154 Q CB -0.479 28.246 28.738 -0.022 0.000 0.965 154 Q HN 0.569 nan 8.270 nan 0.000 0.475 155 A N -0.261 122.535 122.820 -0.039 0.000 2.238 155 A HA 0.346 4.666 4.320 -0.000 0.000 0.208 155 A C 1.377 178.919 177.584 -0.071 0.000 1.177 155 A CA 0.805 52.816 52.037 -0.044 0.000 0.804 155 A CB -0.302 18.656 19.000 -0.069 0.000 0.823 155 A HN 0.368 nan 8.150 nan 0.000 0.482 156 G N -1.353 107.413 108.800 -0.057 0.000 2.136 156 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.242 156 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.242 156 G C -0.000 174.863 174.900 -0.062 0.000 0.989 156 G CA 0.517 45.587 45.100 -0.049 0.000 0.682 156 G HN 0.476 nan 8.290 nan 0.000 0.522 157 L N -0.915 120.264 121.223 -0.075 0.000 2.304 157 L HA 0.752 5.092 4.340 -0.000 0.000 0.268 157 L C 0.100 176.978 176.870 0.013 0.000 1.010 157 L CA -1.204 53.611 54.840 -0.041 0.000 0.813 157 L CB 1.462 43.493 42.059 -0.047 0.000 1.315 157 L HN -0.043 nan 8.230 nan 0.000 0.445 158 Q N 1.135 120.980 119.800 0.075 0.000 2.325 158 Q HA 0.219 4.559 4.340 -0.000 0.000 0.270 158 Q C 0.346 176.421 176.000 0.125 0.000 1.020 158 Q CA -0.595 55.240 55.803 0.054 0.000 0.785 158 Q CB 2.706 31.463 28.738 0.031 0.000 1.259 158 Q HN 0.489 nan 8.270 nan 0.000 0.452 159 L N 3.226 124.422 121.223 -0.045 0.000 2.187 159 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 159 L C 1.958 178.832 176.870 0.007 0.000 1.100 159 L CA 2.409 57.127 54.840 -0.204 0.000 0.765 159 L CB -0.460 41.381 42.059 -0.363 0.000 0.904 159 L HN 0.735 nan 8.230 nan 0.000 0.437 160 S N -1.902 113.814 115.700 0.027 0.000 2.440 160 S HA -0.201 4.269 4.470 -0.000 0.000 0.238 160 S C 1.726 176.379 174.600 0.089 0.000 1.010 160 S CA 0.896 59.123 58.200 0.044 0.000 0.972 160 S CB -0.492 62.719 63.200 0.019 0.000 0.774 160 S HN 0.555 nan 8.310 nan 0.000 0.501 161 Q N 0.069 119.956 119.800 0.144 0.000 2.432 161 Q HA 0.348 4.688 4.340 -0.000 0.000 0.205 161 Q C -0.367 175.694 176.000 0.100 0.000 0.945 161 Q CA 0.144 56.008 55.803 0.102 0.000 0.924 161 Q CB -0.342 28.429 28.738 0.055 0.000 1.016 161 Q HN 0.575 nan 8.270 nan 0.000 0.503 162 F N 0.072 119.990 119.950 -0.053 0.000 2.418 162 F HA 0.133 4.660 4.527 -0.000 0.000 0.341 162 F C 0.726 176.443 175.800 -0.139 0.000 1.120 162 F CA -1.089 56.867 58.000 -0.074 0.000 1.232 162 F CB 0.578 39.584 39.000 0.009 0.000 1.175 162 F HN -0.360 nan 8.300 nan 0.000 0.569 163 V N 2.531 122.312 119.914 -0.223 0.000 2.488 163 V HA 0.391 4.511 4.120 -0.000 0.000 0.277 163 V C 0.640 176.614 176.094 -0.200 0.000 1.046 163 V CA -0.717 61.361 62.300 -0.371 0.000 0.986 163 V CB 0.654 31.922 31.823 -0.924 0.000 0.989 163 V HN 0.873 nan 8.190 nan 0.000 0.475 164 G N 2.567 111.321 108.800 -0.077 0.000 2.353 164 G HA2 0.392 4.352 3.960 -0.000 0.000 0.284 164 G HA3 0.392 4.352 3.960 -0.000 0.000 0.284 164 G C 0.944 175.806 174.900 -0.064 0.000 1.172 164 G CA 0.338 45.347 45.100 -0.152 0.000 0.854 164 G HN 0.863 nan 8.290 nan 0.000 0.485 165 T N -0.442 114.100 114.554 -0.019 0.000 3.067 165 T HA -0.058 4.292 4.350 -0.000 0.000 0.261 165 T C 1.927 176.672 174.700 0.076 0.000 1.110 165 T CA 0.943 63.113 62.100 0.116 0.000 1.113 165 T CB -0.060 68.949 68.868 0.235 0.000 0.917 165 T HN 0.639 nan 8.240 nan 0.000 0.499 166 K N 1.244 121.650 120.400 0.009 0.000 2.362 166 K HA -0.064 4.256 4.320 -0.000 0.000 0.200 166 K C 0.748 177.361 176.600 0.022 0.000 1.046 166 K CA 1.363 57.661 56.287 0.018 0.000 0.952 166 K CB -0.074 32.413 32.500 -0.021 0.000 0.753 166 K HN 0.210 nan 8.250 nan 0.000 0.466 167 D N 0.774 121.185 120.400 0.019 0.000 2.363 167 D HA 0.093 4.733 4.640 -0.000 0.000 0.214 167 D C 1.296 177.615 176.300 0.032 0.000 1.093 167 D CA 0.150 54.162 54.000 0.020 0.000 0.837 167 D CB 0.374 41.182 40.800 0.012 0.000 0.948 167 D HN 0.229 nan 8.370 nan 0.000 0.507 168 L N -0.203 121.050 121.223 0.051 0.000 2.558 168 L HA 0.180 4.520 4.340 -0.000 0.000 0.225 168 L C 1.227 178.135 176.870 0.064 0.000 1.128 168 L CA 0.313 55.191 54.840 0.063 0.000 0.868 168 L CB -0.070 42.048 42.059 0.099 0.000 1.006 168 L HN 0.075 nan 8.230 nan 0.000 0.454 169 G N 0.124 108.954 108.800 0.049 0.000 2.212 169 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.255 169 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.255 169 G C 0.211 175.129 174.900 0.029 0.000 1.062 169 G CA -0.147 44.979 45.100 0.044 0.000 0.815 169 G HN 0.299 nan 8.290 nan 0.000 0.497 170 c N 0.461 119.037 118.600 -0.040 0.000 2.679 170 c HA 0.514 5.084 4.570 -0.000 0.000 0.417 170 c C 0.653 174.429 174.090 -0.522 0.000 1.302 170 c CA -0.245 55.908 56.329 -0.293 0.000 1.973 170 c CB 0.927 43.205 42.510 -0.387 0.000 2.715 170 c HN 0.590 nan 8.230 nan 0.000 0.628 171 Q N 1.043 120.189 119.800 -1.089 0.000 2.337 171 Q HA 0.452 4.792 4.340 -0.000 0.000 0.270 171 Q C -1.372 174.201 176.000 -0.712 0.000 1.043 171 Q CA -0.312 55.040 55.803 -0.753 0.000 0.794 171 Q CB 2.117 30.426 28.738 -0.716 0.000 1.281 171 Q HN 0.736 nan 8.270 nan 0.000 0.446 172 Y N 0.175 120.368 120.300 -0.179 0.000 2.496 172 Y HA 0.232 4.782 4.550 -0.000 0.000 0.331 172 Y C 0.370 176.053 175.900 -0.362 0.000 1.140 172 Y CA -0.874 57.088 58.100 -0.231 0.000 1.166 172 Y CB 1.254 39.699 38.460 -0.026 0.000 1.249 172 Y HN 0.414 nan 8.280 nan 0.000 0.479 173 D N 1.224 121.290 120.400 -0.557 0.000 2.493 173 D HA 0.133 4.773 4.640 -0.000 0.000 0.235 173 D C -0.217 176.038 176.300 -0.075 0.000 1.117 173 D CA -0.104 53.751 54.000 -0.242 0.000 0.930 173 D CB 0.342 41.040 40.800 -0.169 0.000 1.010 173 D HN 0.534 nan 8.370 nan 0.000 0.514 174 D N 1.984 122.389 120.400 0.008 0.000 2.317 174 D HA -0.126 4.514 4.640 -0.000 0.000 0.211 174 D C 1.545 177.867 176.300 0.035 0.000 0.966 174 D CA 0.416 54.432 54.000 0.027 0.000 0.876 174 D CB 0.377 41.204 40.800 0.046 0.000 0.927 174 D HN 0.578 nan 8.370 nan 0.000 0.519 175 Q N -0.187 119.648 119.800 0.058 0.000 2.050 175 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 175 Q C 2.035 178.087 176.000 0.086 0.000 0.980 175 Q CA 1.139 56.977 55.803 0.059 0.000 0.840 175 Q CB -0.201 28.578 28.738 0.069 0.000 0.898 175 Q HN 0.267 nan 8.270 nan 0.000 0.424 176 F N 0.757 120.711 119.950 0.007 0.000 2.146 176 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 176 F C 2.186 178.008 175.800 0.037 0.000 1.096 176 F CA 1.887 59.914 58.000 0.046 0.000 1.275 176 F CB -0.299 38.803 39.000 0.170 0.000 1.008 176 F HN 0.191 nan 8.300 nan 0.000 0.480 177 T N -2.605 112.021 114.554 0.121 0.000 3.113 177 T HA 0.101 4.451 4.350 -0.000 0.000 0.256 177 T C 0.904 175.539 174.700 -0.107 0.000 1.131 177 T CA 0.319 62.408 62.100 -0.019 0.000 1.074 177 T CB -0.543 68.314 68.868 -0.018 0.000 0.944 177 T HN 0.073 nan 8.240 nan 0.000 0.516 178 S N 2.367 118.015 115.700 -0.086 0.000 2.400 178 S HA 0.532 5.002 4.470 -0.000 0.000 0.295 178 S C 0.185 174.721 174.600 -0.106 0.000 1.113 178 S CA -0.786 57.357 58.200 -0.094 0.000 1.064 178 S CB -0.042 63.121 63.200 -0.062 0.000 0.990 178 S HN 0.390 nan 8.310 nan 0.000 0.502 179 L N 0.000 121.153 121.223 -0.117 0.000 2.949 179 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 179 L CA 0.000 54.775 54.840 -0.108 0.000 0.813 179 L CB 0.000 41.993 42.059 -0.110 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502