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 2gtf_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 0.000 176.305 176.300 0.008 0.000 1.140 0 M CA 0.000 55.303 55.300 0.006 0.000 0.988 0 M CB 0.000 32.603 32.600 0.005 0.000 1.302 1 D N 2.002 122.408 120.400 0.010 0.000 2.443 1 D HA 0.113 4.753 4.640 -0.000 0.000 0.239 1 D C 0.099 176.411 176.300 0.020 0.000 1.136 1 D CA 0.326 54.333 54.000 0.013 0.000 0.879 1 D CB 0.772 41.579 40.800 0.012 0.000 1.195 1 D HN 0.591 nan 8.370 nan 0.000 0.443 2 c N 1.573 120.188 118.600 0.025 0.000 2.689 2 c HA 0.086 4.656 4.570 -0.000 0.000 0.409 2 c C 1.071 175.187 174.090 0.043 0.000 1.293 2 c CA -0.464 55.895 56.329 0.050 0.000 2.136 2 c CB 0.078 42.628 42.510 0.066 0.000 2.719 2 c HN 0.480 nan 8.230 nan 0.000 0.644 3 S N 1.686 117.421 115.700 0.057 0.000 2.552 3 S HA 0.086 4.556 4.470 -0.000 0.000 0.289 3 S C 1.361 175.913 174.600 -0.079 0.000 1.304 3 S CA 0.131 58.322 58.200 -0.015 0.000 1.063 3 S CB 0.757 63.924 63.200 -0.056 0.000 0.848 3 S HN 0.960 nan 8.310 nan 0.000 0.499 4 T N -0.638 113.886 114.554 -0.049 0.000 2.976 4 T HA 0.010 4.360 4.350 -0.000 0.000 0.257 4 T C 0.789 175.451 174.700 -0.063 0.000 1.051 4 T CA 0.272 62.344 62.100 -0.046 0.000 1.141 4 T CB -0.235 68.620 68.868 -0.021 0.000 0.881 4 T HN 0.601 nan 8.240 nan 0.000 0.461 5 N N 1.720 120.384 118.700 -0.059 0.000 3.034 5 N HA 0.182 4.922 4.740 -0.000 0.000 0.265 5 N C -1.198 174.265 175.510 -0.079 0.000 1.166 5 N CA -0.212 52.808 53.050 -0.049 0.000 1.081 5 N CB -0.029 38.444 38.487 -0.024 0.000 1.378 5 N HN 0.250 nan 8.380 nan 0.000 0.520 6 I N 2.175 122.677 120.570 -0.115 0.000 2.468 6 I HA 0.215 4.385 4.170 -0.000 0.000 0.285 6 I C -0.263 175.802 176.117 -0.087 0.000 1.039 6 I CA -0.530 60.675 61.300 -0.158 0.000 1.074 6 I CB 1.289 39.072 38.000 -0.363 0.000 1.228 6 I HN 0.303 nan 8.210 nan 0.000 0.436 7 S N 7.396 123.064 115.700 -0.054 0.000 2.564 7 S HA 0.800 5.270 4.470 -0.000 0.000 0.274 7 S C -3.068 171.518 174.600 -0.024 0.000 1.124 7 S CA -1.318 56.864 58.200 -0.031 0.000 0.869 7 S CB 2.574 65.763 63.200 -0.019 0.000 1.105 7 S HN 0.353 nan 8.310 nan 0.000 0.472 8 P HA 0.232 nan 4.420 nan 0.000 0.275 8 P C -0.929 176.365 177.300 -0.010 0.000 1.228 8 P CA -0.440 62.647 63.100 -0.022 0.000 0.786 8 P CB 0.477 32.170 31.700 -0.010 0.000 0.927 9 K N 2.704 123.096 120.400 -0.014 0.000 2.416 9 K HA 0.042 4.362 4.320 -0.000 0.000 0.283 9 K C 0.276 176.881 176.600 0.008 0.000 1.037 9 K CA -0.237 56.049 56.287 -0.003 0.000 0.995 9 K CB 0.236 32.734 32.500 -0.004 0.000 0.938 9 K HN 0.327 nan 8.250 nan 0.000 0.475 10 Q N 2.034 121.843 119.800 0.014 0.000 2.299 10 Q HA 0.203 4.543 4.340 -0.000 0.000 0.246 10 Q C 0.850 176.866 176.000 0.027 0.000 0.935 10 Q CA 0.716 56.532 55.803 0.023 0.000 0.887 10 Q CB 1.565 30.316 28.738 0.021 0.000 1.223 10 Q HN 1.028 nan 8.270 nan 0.000 0.439 11 G N 1.026 109.848 108.800 0.036 0.000 2.175 11 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 11 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 11 G C 0.081 175.009 174.900 0.047 0.000 0.982 11 G CA -0.235 44.888 45.100 0.038 0.000 0.641 11 G HN 0.436 nan 8.290 nan 0.000 0.527 12 L N 1.403 122.655 121.223 0.049 0.000 2.453 12 L HA 0.303 4.643 4.340 -0.000 0.000 0.272 12 L C 0.429 177.352 176.870 0.089 0.000 1.182 12 L CA -0.341 54.536 54.840 0.062 0.000 0.858 12 L CB 0.584 42.671 42.059 0.047 0.000 1.120 12 L HN 0.169 nan 8.230 nan 0.000 0.474 13 D N 2.881 123.342 120.400 0.102 0.000 2.325 13 D HA 0.022 4.662 4.640 -0.000 0.000 0.251 13 D C 1.029 177.433 176.300 0.173 0.000 1.196 13 D CA -0.290 53.784 54.000 0.124 0.000 0.866 13 D CB 1.116 41.981 40.800 0.109 0.000 1.101 13 D HN 0.511 nan 8.370 nan 0.000 0.476 14 K N 3.277 123.805 120.400 0.213 0.000 2.280 14 K HA -0.120 4.200 4.320 -0.000 0.000 0.202 14 K C 1.493 178.316 176.600 0.372 0.000 1.047 14 K CA 1.140 57.630 56.287 0.338 0.000 0.942 14 K CB -0.013 32.747 32.500 0.433 0.000 0.739 14 K HN 0.244 nan 8.250 nan 0.000 0.457 15 A N 1.831 124.804 122.820 0.255 0.000 2.019 15 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 15 A C 1.833 179.530 177.584 0.188 0.000 1.164 15 A CA 1.426 53.587 52.037 0.207 0.000 0.644 15 A CB -0.303 18.776 19.000 0.131 0.000 0.805 15 A HN 0.387 nan 8.150 nan 0.000 0.449 16 K N -2.161 118.360 120.400 0.202 0.000 2.228 16 K HA -0.058 4.262 4.320 -0.000 0.000 0.202 16 K C 1.839 178.641 176.600 0.337 0.000 1.051 16 K CA 1.287 57.713 56.287 0.232 0.000 0.960 16 K CB -0.198 32.436 32.500 0.223 0.000 0.743 16 K HN 0.626 nan 8.250 nan 0.000 0.458 17 Y N 0.253 120.654 120.300 0.168 0.000 2.231 17 Y HA 0.008 4.558 4.550 -0.000 0.000 0.294 17 Y C 0.389 176.340 175.900 0.085 0.000 1.120 17 Y CA 0.682 58.853 58.100 0.119 0.000 1.141 17 Y CB 0.204 38.517 38.460 -0.244 0.000 1.022 17 Y HN -0.187 nan 8.280 nan 0.000 0.523 18 F N 1.440 121.473 119.950 0.139 0.000 2.659 18 F HA 0.343 4.870 4.527 -0.000 0.000 0.360 18 F C 0.307 176.075 175.800 -0.054 0.000 1.218 18 F CA -0.045 57.956 58.000 0.002 0.000 1.317 18 F CB -0.186 38.867 39.000 0.089 0.000 1.697 18 F HN -0.130 nan 8.300 nan 0.000 0.637 19 S N 0.290 115.951 115.700 -0.065 0.000 2.536 19 S HA 0.662 5.132 4.470 -0.000 0.000 0.271 19 S C 0.315 174.652 174.600 -0.439 0.000 1.134 19 S CA -0.057 58.036 58.200 -0.179 0.000 0.897 19 S CB 1.008 64.141 63.200 -0.111 0.000 1.094 19 S HN 0.939 nan 8.310 nan 0.000 0.473 20 G N 4.578 113.098 108.800 -0.466 0.000 2.632 20 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.322 20 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.322 20 G C -0.313 174.288 174.900 -0.498 0.000 1.326 20 G CA 1.112 45.888 45.100 -0.539 0.000 0.986 20 G HN 1.289 nan 8.290 nan 0.000 0.541 21 K N -1.543 118.558 120.400 -0.498 0.000 2.395 21 K HA 0.688 5.008 4.320 -0.000 0.000 0.245 21 K C -1.469 174.743 176.600 -0.647 0.000 1.017 21 K CA -1.234 54.727 56.287 -0.543 0.000 0.852 21 K CB 1.789 34.038 32.500 -0.418 0.000 1.311 21 K HN 0.554 nan 8.250 nan 0.000 0.452 22 W N 0.410 121.403 121.300 -0.513 0.000 2.666 22 W HA 0.427 5.087 4.660 -0.000 0.000 0.334 22 W C -1.095 175.136 176.519 -0.481 0.000 1.051 22 W CA -0.771 56.301 57.345 -0.456 0.000 1.224 22 W CB 1.400 30.472 29.460 -0.647 0.000 1.405 22 W HN 0.404 nan 8.180 nan 0.000 0.513 23 Y N 1.302 121.698 120.300 0.158 0.000 2.364 23 Y HA 0.460 5.010 4.550 -0.000 0.000 0.340 23 Y C 0.139 176.150 175.900 0.185 0.000 0.975 23 Y CA -1.368 56.771 58.100 0.065 0.000 1.089 23 Y CB 1.242 39.616 38.460 -0.143 0.000 1.192 23 Y HN -0.039 nan 8.280 nan 0.000 0.454 24 V N 3.138 123.273 119.914 0.367 0.000 2.415 24 V HA -0.001 4.119 4.120 -0.000 0.000 0.267 24 V C 0.946 177.224 176.094 0.305 0.000 1.042 24 V CA 0.517 63.014 62.300 0.329 0.000 1.000 24 V CB 0.516 32.522 31.823 0.306 0.000 1.015 24 V HN 1.084 nan 8.190 nan 0.000 0.478 25 T N 1.304 116.008 114.554 0.249 0.000 3.035 25 T HA 0.080 4.430 4.350 -0.000 0.000 0.259 25 T C 0.456 175.054 174.700 -0.170 0.000 1.078 25 T CA 0.572 62.722 62.100 0.083 0.000 1.132 25 T CB -0.028 68.912 68.868 0.119 0.000 0.900 25 T HN 0.697 nan 8.240 nan 0.000 0.480 26 H N 0.263 119.468 119.070 0.225 0.000 2.954 26 H HA 0.558 5.114 4.556 -0.000 0.000 0.361 26 H C -1.386 174.244 175.328 0.504 0.000 1.122 26 H CA -1.385 54.815 56.048 0.253 0.000 1.217 26 H CB 1.414 31.220 29.762 0.074 0.000 1.776 26 H HN 0.372 nan 8.280 nan 0.000 0.533 27 F N 1.033 121.282 119.950 0.500 0.000 2.588 27 F HA 0.662 5.189 4.527 -0.000 0.000 0.310 27 F C -1.998 173.819 175.800 0.028 0.000 1.082 27 F CA -1.339 56.847 58.000 0.310 0.000 0.929 27 F CB 1.276 40.369 39.000 0.155 0.000 1.254 27 F HN 0.383 nan 8.300 nan 0.000 0.455 28 L N 3.677 124.815 121.223 -0.141 0.000 2.345 28 L HA 0.493 4.833 4.340 -0.000 0.000 0.274 28 L C -1.353 175.509 176.870 -0.013 0.000 0.999 28 L CA -0.093 54.492 54.840 -0.424 0.000 0.849 28 L CB 0.916 42.271 42.059 -1.173 0.000 1.220 28 L HN 0.778 nan 8.230 nan 0.000 0.422 29 D N 3.718 124.174 120.400 0.092 0.000 2.303 29 D HA 0.179 4.819 4.640 -0.000 0.000 0.236 29 D C 0.645 176.977 176.300 0.054 0.000 1.068 29 D CA -0.183 53.886 54.000 0.115 0.000 0.830 29 D CB 1.797 42.721 40.800 0.207 0.000 1.109 29 D HN 0.585 nan 8.370 nan 0.000 0.496 30 K N 2.221 122.647 120.400 0.043 0.000 2.002 30 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 30 K C -0.136 176.482 176.600 0.030 0.000 1.048 30 K CA 1.028 57.337 56.287 0.037 0.000 0.930 30 K CB 0.261 32.788 32.500 0.045 0.000 0.714 30 K HN 0.362 nan 8.250 nan 0.000 0.438 31 D N 0.126 120.543 120.400 0.029 0.000 2.319 31 D HA 0.208 4.848 4.640 -0.000 0.000 0.237 31 D C -2.805 173.510 176.300 0.025 0.000 1.353 31 D CA -1.709 52.306 54.000 0.025 0.000 0.992 31 D CB 1.429 42.239 40.800 0.016 0.000 1.368 31 D HN -0.032 nan 8.370 nan 0.000 0.564 32 P HA 0.192 nan 4.420 nan 0.000 0.281 32 P C 0.517 177.833 177.300 0.027 0.000 1.252 32 P CA -0.112 63.013 63.100 0.042 0.000 0.778 32 P CB 1.496 33.241 31.700 0.075 0.000 0.895 33 Q N 1.311 121.119 119.800 0.015 0.000 2.049 33 Q HA -0.007 4.333 4.340 -0.000 0.000 0.198 33 Q C 0.981 176.990 176.000 0.016 0.000 0.971 33 Q CA 1.067 56.875 55.803 0.008 0.000 0.833 33 Q CB -0.262 28.472 28.738 -0.006 0.000 0.896 33 Q HN 0.512 nan 8.270 nan 0.000 0.434 34 V N -0.827 119.104 119.914 0.028 0.000 2.904 34 V HA 0.217 4.337 4.120 -0.000 0.000 0.305 34 V C 0.925 177.050 176.094 0.052 0.000 1.067 34 V CA 0.062 62.386 62.300 0.041 0.000 1.044 34 V CB 1.484 33.349 31.823 0.069 0.000 1.050 34 V HN 0.320 nan 8.190 nan 0.000 0.475 35 T N -1.589 112.987 114.554 0.038 0.000 3.086 35 T HA 0.182 4.532 4.350 -0.000 0.000 0.250 35 T C 0.279 175.000 174.700 0.034 0.000 1.074 35 T CA -0.178 61.947 62.100 0.041 0.000 0.988 35 T CB -0.537 68.345 68.868 0.023 0.000 0.988 35 T HN 0.738 nan 8.240 nan 0.000 0.530 36 D N 3.038 123.446 120.400 0.013 0.000 2.443 36 D HA 0.163 4.803 4.640 -0.000 0.000 0.239 36 D C 0.207 176.494 176.300 -0.022 0.000 1.136 36 D CA 0.365 54.323 54.000 -0.070 0.000 0.879 36 D CB 0.614 41.308 40.800 -0.177 0.000 1.195 36 D HN 0.317 nan 8.370 nan 0.000 0.443 37 Q N 1.455 121.204 119.800 -0.085 0.000 2.256 37 Q HA 0.360 4.699 4.340 -0.000 0.000 0.257 37 Q C -0.772 175.125 176.000 -0.173 0.000 0.936 37 Q CA -0.506 55.333 55.803 0.060 0.000 0.903 37 Q CB 1.369 30.194 28.738 0.144 0.000 1.263 37 Q HN 0.415 nan 8.270 nan 0.000 0.440 38 Y N -0.485 119.770 120.300 -0.076 0.000 2.509 38 Y HA 0.395 4.945 4.550 -0.000 0.000 0.341 38 Y C 0.070 175.941 175.900 -0.049 0.000 1.038 38 Y CA -0.639 57.388 58.100 -0.121 0.000 1.089 38 Y CB 1.606 39.960 38.460 -0.177 0.000 1.241 38 Y HN 0.540 nan 8.280 nan 0.000 0.468 39 c N 0.827 119.535 118.600 0.181 0.000 2.399 39 c HA 0.816 5.386 4.570 -0.000 0.000 0.348 39 c C 0.066 174.237 174.090 0.134 0.000 1.183 39 c CA -0.728 55.720 56.329 0.198 0.000 2.023 39 c CB 1.236 43.831 42.510 0.143 0.000 2.361 39 c HN 0.769 nan 8.230 nan 0.000 0.521 40 S N 0.588 116.432 115.700 0.239 0.000 2.541 40 S HA 0.770 5.240 4.470 -0.000 0.000 0.271 40 S C -1.158 173.675 174.600 0.389 0.000 1.133 40 S CA -0.215 58.067 58.200 0.136 0.000 0.876 40 S CB 1.710 64.746 63.200 -0.273 0.000 1.105 40 S HN 0.989 nan 8.310 nan 0.000 0.470 41 S N 2.407 118.337 115.700 0.384 0.000 2.546 41 S HA 0.924 5.394 4.470 -0.000 0.000 0.274 41 S C -1.584 173.208 174.600 0.320 0.000 1.121 41 S CA -0.644 57.670 58.200 0.191 0.000 0.887 41 S CB 0.911 64.006 63.200 -0.176 0.000 1.094 41 S HN 1.086 nan 8.310 nan 0.000 0.474 42 F N -0.127 119.835 119.950 0.020 0.000 2.686 42 F HA 0.781 5.308 4.527 0.000 0.000 0.311 42 F C -1.073 174.777 175.800 0.082 0.000 1.128 42 F CA -0.743 57.323 58.000 0.110 0.000 0.946 42 F CB 1.392 40.483 39.000 0.152 0.000 1.336 42 F HN 0.339 nan 8.300 nan 0.000 0.457 43 T N 3.089 117.715 114.554 0.119 0.000 3.009 43 T HA 0.436 4.786 4.350 -0.000 0.000 0.346 43 T C -3.072 171.701 174.700 0.122 0.000 1.092 43 T CA -1.060 61.010 62.100 -0.049 0.000 1.080 43 T CB 1.257 70.084 68.868 -0.068 0.000 1.037 43 T HN 0.454 nan 8.240 nan 0.000 0.487 44 P HA 0.556 nan 4.420 nan 0.000 0.290 44 P C -0.720 176.781 177.300 0.335 0.000 1.276 44 P CA -0.846 62.479 63.100 0.374 0.000 0.808 44 P CB 1.263 33.281 31.700 0.529 0.000 0.966 45 R N 1.638 122.271 120.500 0.223 0.000 2.771 45 R HA 0.558 4.898 4.340 -0.000 0.000 0.274 45 R C -0.405 175.715 176.300 -0.300 0.000 0.987 45 R CA -0.660 55.453 56.100 0.023 0.000 0.908 45 R CB 2.353 32.644 30.300 -0.015 0.000 1.213 45 R HN 0.536 nan 8.270 nan 0.000 0.468 46 E N 0.949 120.835 120.200 -0.523 0.000 2.314 46 E HA 0.392 4.742 4.350 -0.000 0.000 0.272 46 E C -1.622 174.773 176.600 -0.342 0.000 0.884 46 E CA -0.237 55.755 56.400 -0.681 0.000 0.753 46 E CB 2.277 31.130 29.700 -1.412 0.000 1.213 46 E HN 0.450 nan 8.360 nan 0.000 0.432 47 S N 3.612 119.165 115.700 -0.244 0.000 2.668 47 S HA 0.343 4.813 4.470 -0.000 0.000 0.277 47 S C -1.067 173.466 174.600 -0.111 0.000 1.170 47 S CA -0.364 57.751 58.200 -0.142 0.000 0.994 47 S CB 0.516 63.655 63.200 -0.102 0.000 1.051 47 S HN 0.581 nan 8.310 nan 0.000 0.484 48 D N 3.310 123.662 120.400 -0.081 0.000 2.837 48 D HA -0.165 4.475 4.640 -0.000 0.000 0.230 48 D C 1.001 177.269 176.300 -0.054 0.000 1.152 48 D CA 2.227 56.194 54.000 -0.054 0.000 0.736 48 D CB -1.503 39.271 40.800 -0.042 0.000 1.084 48 D HN 1.607 nan 8.370 nan 0.000 0.429 49 G N -1.764 106.991 108.800 -0.075 0.000 2.176 49 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.253 49 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.253 49 G C 0.413 175.262 174.900 -0.085 0.000 0.979 49 G CA 0.537 45.601 45.100 -0.060 0.000 0.641 49 G HN 0.527 nan 8.290 nan 0.000 0.530 50 T N 0.998 115.482 114.554 -0.117 0.000 2.767 50 T HA 0.571 4.921 4.350 -0.000 0.000 0.284 50 T C 0.192 174.768 174.700 -0.206 0.000 0.973 50 T CA -0.343 61.685 62.100 -0.120 0.000 0.996 50 T CB 2.431 71.251 68.868 -0.079 0.000 0.927 50 T HN 0.405 nan 8.240 nan 0.000 0.456 51 V N 3.981 123.753 119.914 -0.236 0.000 2.427 51 V HA 0.581 4.701 4.120 -0.000 0.000 0.286 51 V C 0.060 176.076 176.094 -0.129 0.000 1.034 51 V CA -0.702 61.411 62.300 -0.311 0.000 0.893 51 V CB 1.562 33.015 31.823 -0.616 0.000 0.982 51 V HN 0.628 nan 8.190 nan 0.000 0.452 52 K N 4.087 124.453 120.400 -0.057 0.000 2.397 52 K HA 0.623 4.943 4.320 -0.000 0.000 0.253 52 K C -0.881 175.799 176.600 0.133 0.000 0.932 52 K CA -0.474 55.841 56.287 0.047 0.000 0.795 52 K CB 1.620 34.131 32.500 0.018 0.000 1.159 52 K HN 0.920 nan 8.250 nan 0.000 0.424 53 E N 2.231 122.566 120.200 0.224 0.000 2.321 53 E HA 0.632 4.982 4.350 -0.000 0.000 0.278 53 E C -1.425 175.361 176.600 0.310 0.000 0.902 53 E CA -1.325 55.261 56.400 0.311 0.000 0.758 53 E CB 1.663 31.665 29.700 0.502 0.000 1.213 53 E HN 0.465 nan 8.360 nan 0.000 0.426 54 A N 4.544 127.522 122.820 0.263 0.000 2.289 54 A HA 0.567 4.887 4.320 -0.000 0.000 0.298 54 A C -0.469 177.407 177.584 0.487 0.000 1.208 54 A CA -0.577 51.629 52.037 0.281 0.000 0.845 54 A CB 0.244 19.215 19.000 -0.049 0.000 1.125 54 A HN 0.595 nan 8.150 nan 0.000 0.517 55 L N 2.646 124.235 121.223 0.609 0.000 2.362 55 L HA 0.512 4.852 4.340 -0.000 0.000 0.275 55 L C -0.934 176.204 176.870 0.446 0.000 0.998 55 L CA -0.663 54.446 54.840 0.448 0.000 0.820 55 L CB 1.746 43.951 42.059 0.244 0.000 1.270 55 L HN 0.822 nan 8.230 nan 0.000 0.415 56 Y N 1.924 122.281 120.300 0.095 0.000 2.425 56 Y HA 0.555 5.105 4.550 0.000 0.000 0.344 56 Y C -1.100 174.603 175.900 -0.328 0.000 0.969 56 Y CA -0.604 57.386 58.100 -0.184 0.000 1.052 56 Y CB 1.559 39.991 38.460 -0.046 0.000 1.215 56 Y HN 0.534 nan 8.280 nan 0.000 0.451 57 H N 4.369 122.708 119.070 -1.218 0.000 2.600 57 H HA 0.355 4.911 4.556 0.000 0.000 0.357 57 H C -1.961 172.665 175.328 -1.170 0.000 1.106 57 H CA -0.722 54.648 56.048 -1.130 0.000 1.193 57 H CB 1.700 30.484 29.762 -1.630 0.000 1.594 57 H HN 0.649 nan 8.280 nan 0.000 0.526 58 Y N 2.673 122.631 120.300 -0.570 0.000 2.326 58 Y HA 0.274 4.824 4.550 0.000 0.000 0.331 58 Y C -0.718 175.050 175.900 -0.221 0.000 0.962 58 Y CA -0.973 56.880 58.100 -0.413 0.000 1.167 58 Y CB 1.012 39.292 38.460 -0.299 0.000 1.148 58 Y HN 0.619 nan 8.280 nan 0.000 0.463 59 N N 4.708 122.942 118.700 -0.777 0.000 2.401 59 N HA 0.145 4.885 4.740 -0.000 0.000 0.255 59 N C 0.487 175.383 175.510 -1.023 0.000 1.110 59 N CA 0.714 53.126 53.050 -1.063 0.000 0.949 59 N CB 1.607 39.649 38.487 -0.741 0.000 1.110 59 N HN 0.938 nan 8.380 nan 0.000 0.490 60 A N 4.304 126.708 122.820 -0.694 0.000 2.066 60 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 60 A C 1.712 179.129 177.584 -0.278 0.000 1.157 60 A CA 1.031 52.841 52.037 -0.378 0.000 0.670 60 A CB -0.130 18.825 19.000 -0.074 0.000 0.804 60 A HN 0.712 nan 8.150 nan 0.000 0.453 61 N N -0.181 118.334 118.700 -0.308 0.000 2.173 61 N HA -0.038 4.702 4.740 -0.000 0.000 0.184 61 N C 1.448 176.844 175.510 -0.191 0.000 1.025 61 N CA 1.136 54.069 53.050 -0.195 0.000 0.852 61 N CB -0.019 38.365 38.487 -0.173 0.000 0.998 61 N HN 0.186 nan 8.380 nan 0.000 0.427 62 K N 0.724 120.967 120.400 -0.261 0.000 2.356 62 K HA 0.182 4.502 4.320 -0.000 0.000 0.195 62 K C -0.176 176.302 176.600 -0.203 0.000 1.037 62 K CA 0.189 56.359 56.287 -0.194 0.000 1.014 62 K CB 0.365 32.761 32.500 -0.173 0.000 0.815 62 K HN 0.150 nan 8.250 nan 0.000 0.507 63 K N 1.337 121.524 120.400 -0.356 0.000 3.167 63 K HA -0.127 4.193 4.320 -0.000 0.000 0.272 63 K C -0.305 176.179 176.600 -0.193 0.000 1.137 63 K CA 0.922 57.023 56.287 -0.312 0.000 0.800 63 K CB -2.333 30.159 32.500 -0.014 0.000 1.253 63 K HN 0.477 nan 8.250 nan 0.000 0.497 64 T N -2.621 111.743 114.554 -0.317 0.000 2.930 64 T HA 0.730 5.080 4.350 -0.000 0.000 0.290 64 T C -0.131 174.477 174.700 -0.154 0.000 1.052 64 T CA -0.736 61.296 62.100 -0.113 0.000 1.017 64 T CB 2.337 71.166 68.868 -0.065 0.000 1.137 64 T HN 0.080 nan 8.240 nan 0.000 0.511 65 S N 0.689 116.354 115.700 -0.059 0.000 2.570 65 S HA 0.841 5.311 4.470 -0.000 0.000 0.286 65 S C -1.152 173.282 174.600 -0.277 0.000 1.099 65 S CA -0.996 57.033 58.200 -0.285 0.000 0.913 65 S CB 1.155 64.103 63.200 -0.420 0.000 1.085 65 S HN 0.939 nan 8.310 nan 0.000 0.480 66 F N -0.787 118.825 119.950 -0.563 0.000 2.620 66 F HA 0.893 5.420 4.527 0.000 0.000 0.320 66 F C -1.863 173.555 175.800 -0.638 0.000 1.069 66 F CA -1.495 56.246 58.000 -0.433 0.000 0.953 66 F CB 0.814 39.689 39.000 -0.209 0.000 1.322 66 F HN 0.531 nan 8.300 nan 0.000 0.479 67 Y N 0.550 120.929 120.300 0.132 0.000 2.477 67 Y HA 0.605 5.155 4.550 -0.000 0.000 0.347 67 Y C -0.918 175.118 175.900 0.226 0.000 0.981 67 Y CA -0.854 57.225 58.100 -0.035 0.000 1.033 67 Y CB 2.392 40.678 38.460 -0.290 0.000 1.245 67 Y HN 0.727 nan 8.280 nan 0.000 0.455 68 N N 1.623 120.599 118.700 0.460 0.000 2.525 68 N HA 0.680 5.420 4.740 -0.000 0.000 0.270 68 N C -1.894 173.908 175.510 0.487 0.000 1.321 68 N CA -0.807 52.508 53.050 0.442 0.000 0.797 68 N CB 2.348 41.039 38.487 0.340 0.000 1.529 68 N HN 0.396 nan 8.380 nan 0.000 0.491 69 I N 0.558 121.376 120.570 0.414 0.000 2.447 69 I HA 0.516 4.686 4.170 -0.000 0.000 0.287 69 I C 0.127 176.465 176.117 0.368 0.000 1.023 69 I CA -0.774 60.738 61.300 0.352 0.000 1.083 69 I CB 1.645 39.799 38.000 0.256 0.000 1.245 69 I HN 0.543 nan 8.210 nan 0.000 0.434 70 G N 4.110 113.146 108.800 0.394 0.000 2.389 70 G HA2 0.583 4.543 3.960 -0.000 0.000 0.317 70 G HA3 0.583 4.543 3.960 -0.000 0.000 0.317 70 G C -1.059 173.993 174.900 0.252 0.000 1.137 70 G CA -0.249 45.106 45.100 0.425 0.000 0.870 70 G HN 0.694 nan 8.290 nan 0.000 0.496 71 E N 0.226 120.521 120.200 0.158 0.000 2.291 71 E HA 0.585 4.935 4.350 -0.000 0.000 0.276 71 E C -0.269 176.350 176.600 0.033 0.000 0.896 71 E CA -0.695 55.751 56.400 0.076 0.000 0.774 71 E CB 1.672 31.406 29.700 0.058 0.000 1.227 71 E HN 0.831 nan 8.360 nan 0.000 0.413 72 G N 2.704 111.510 108.800 0.008 0.000 2.645 72 G HA2 0.393 4.353 3.960 -0.000 0.000 0.292 72 G HA3 0.393 4.353 3.960 -0.000 0.000 0.292 72 G C -1.448 173.451 174.900 -0.002 0.000 1.415 72 G CA -0.725 44.388 45.100 0.021 0.000 0.785 72 G HN 0.241 nan 8.290 nan 0.000 0.483 73 K N 0.610 121.031 120.400 0.035 0.000 2.182 73 K HA 0.437 4.757 4.320 -0.000 0.000 0.262 73 K C 0.022 176.677 176.600 0.091 0.000 0.957 73 K CA -0.642 55.662 56.287 0.028 0.000 0.842 73 K CB 2.300 34.815 32.500 0.024 0.000 1.099 73 K HN 0.367 nan 8.250 nan 0.000 0.438 74 L N 3.016 124.285 121.223 0.077 0.000 2.490 74 L HA -0.014 4.326 4.340 -0.000 0.000 0.274 74 L C 1.226 178.163 176.870 0.111 0.000 1.201 74 L CA 0.253 55.181 54.840 0.145 0.000 0.869 74 L CB 0.174 42.306 42.059 0.122 0.000 1.123 74 L HN 0.373 nan 8.230 nan 0.000 0.484 75 E N 1.184 121.458 120.200 0.123 0.000 2.391 75 E HA 0.014 4.364 4.350 -0.000 0.000 0.255 75 E C 1.041 177.681 176.600 0.068 0.000 1.187 75 E CA 0.217 56.664 56.400 0.080 0.000 0.941 75 E CB 0.755 30.497 29.700 0.069 0.000 1.010 75 E HN 0.661 nan 8.360 nan 0.000 0.458 76 S N -0.738 114.991 115.700 0.049 0.000 2.522 76 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 76 S C 1.639 176.264 174.600 0.042 0.000 0.986 76 S CA 0.912 59.137 58.200 0.042 0.000 0.929 76 S CB -0.183 63.036 63.200 0.031 0.000 0.769 76 S HN 0.429 nan 8.310 nan 0.000 0.529 77 S N 0.546 116.272 115.700 0.044 0.000 2.489 77 S HA 0.497 4.967 4.470 -0.000 0.000 0.228 77 S C 1.287 175.914 174.600 0.045 0.000 0.995 77 S CA 0.392 58.614 58.200 0.038 0.000 0.934 77 S CB -0.514 62.704 63.200 0.030 0.000 0.771 77 S HN 1.265 nan 8.310 nan 0.000 0.522 78 G N 1.071 109.910 108.800 0.065 0.000 2.217 78 G HA2 0.005 3.965 3.960 -0.000 0.000 0.173 78 G HA3 0.005 3.965 3.960 -0.000 0.000 0.173 78 G C -1.197 173.771 174.900 0.114 0.000 1.324 78 G CA -0.546 44.602 45.100 0.079 0.000 1.225 78 G HN 0.371 nan 8.290 nan 0.000 0.494 79 L N 2.093 123.372 121.223 0.093 0.000 2.387 79 L HA 0.567 4.907 4.340 -0.000 0.000 0.267 79 L C 0.305 177.222 176.870 0.078 0.000 1.197 79 L CA 0.137 55.053 54.840 0.126 0.000 1.070 79 L CB 0.412 42.476 42.059 0.008 0.000 1.349 79 L HN 0.642 nan 8.230 nan 0.000 0.422 80 Q N 3.538 123.442 119.800 0.172 0.000 2.295 80 Q HA 0.447 4.787 4.340 -0.000 0.000 0.268 80 Q C -1.923 174.208 176.000 0.217 0.000 1.010 80 Q CA -0.739 55.108 55.803 0.073 0.000 0.856 80 Q CB 2.350 31.101 28.738 0.023 0.000 1.349 80 Q HN 0.413 nan 8.270 nan 0.000 0.412 81 Y N -1.301 119.036 120.300 0.061 0.000 2.519 81 Y HA 0.644 5.194 4.550 -0.000 0.000 0.336 81 Y C -1.191 174.704 175.900 -0.008 0.000 1.089 81 Y CA -1.004 57.125 58.100 0.049 0.000 1.025 81 Y CB 1.836 40.357 38.460 0.101 0.000 1.318 81 Y HN 0.318 nan 8.280 nan 0.000 0.452 82 T N 2.918 117.536 114.554 0.107 0.000 2.749 82 T HA 0.758 5.108 4.350 -0.000 0.000 0.287 82 T C -0.321 174.354 174.700 -0.042 0.000 0.970 82 T CA -0.378 61.710 62.100 -0.021 0.000 0.980 82 T CB 0.739 69.600 68.868 -0.012 0.000 0.924 82 T HN 0.902 nan 8.240 nan 0.000 0.456 83 A N 4.130 126.791 122.820 -0.264 0.000 2.330 83 A HA 0.688 5.008 4.320 -0.000 0.000 0.327 83 A C 0.041 177.498 177.584 -0.211 0.000 1.155 83 A CA -0.894 50.967 52.037 -0.293 0.000 0.803 83 A CB 0.892 19.557 19.000 -0.558 0.000 1.208 83 A HN 0.742 nan 8.150 nan 0.000 0.477 84 K N 0.401 120.780 120.400 -0.035 0.000 2.090 84 K HA 0.579 4.899 4.320 -0.000 0.000 0.249 84 K C -1.356 175.340 176.600 0.159 0.000 0.995 84 K CA -0.277 56.017 56.287 0.013 0.000 0.914 84 K CB 1.251 33.726 32.500 -0.040 0.000 1.057 84 K HN 0.746 nan 8.250 nan 0.000 0.462 85 Y N -1.830 118.532 120.300 0.103 0.000 2.470 85 Y HA 0.430 4.980 4.550 0.000 0.000 0.341 85 Y C -0.912 175.070 175.900 0.137 0.000 1.021 85 Y CA -1.409 56.797 58.100 0.176 0.000 1.025 85 Y CB 0.863 39.512 38.460 0.315 0.000 1.266 85 Y HN 0.282 nan 8.280 nan 0.000 0.448 86 K N 1.678 122.232 120.400 0.257 0.000 2.154 86 K HA 0.502 4.822 4.320 -0.000 0.000 0.264 86 K C -0.664 176.115 176.600 0.298 0.000 1.008 86 K CA -0.661 55.743 56.287 0.196 0.000 0.937 86 K CB 0.980 33.581 32.500 0.168 0.000 1.002 86 K HN 0.739 nan 8.250 nan 0.000 0.469 87 T N 1.784 116.469 114.554 0.219 0.000 2.767 87 T HA 0.382 4.732 4.350 -0.000 0.000 0.284 87 T C -0.397 174.424 174.700 0.202 0.000 0.973 87 T CA -0.802 61.434 62.100 0.227 0.000 0.996 87 T CB 0.805 69.765 68.868 0.154 0.000 0.927 87 T HN 0.455 nan 8.240 nan 0.000 0.456 88 V N 0.767 120.835 119.914 0.257 0.000 3.102 88 V HA 0.846 4.966 4.120 -0.000 0.000 0.312 88 V C -0.659 175.559 176.094 0.207 0.000 1.135 88 V CA -1.332 61.106 62.300 0.230 0.000 1.022 88 V CB 2.181 34.175 31.823 0.285 0.000 1.056 88 V HN 0.777 nan 8.190 nan 0.000 0.436 89 D N 1.422 121.886 120.400 0.107 0.000 2.478 89 D HA 0.225 4.865 4.640 -0.000 0.000 0.269 89 D C 1.032 177.161 176.300 -0.285 0.000 1.232 89 D CA -0.097 53.905 54.000 0.005 0.000 1.059 89 D CB 0.872 41.687 40.800 0.026 0.000 1.104 89 D HN 0.834 nan 8.370 nan 0.000 0.566 90 K N -0.688 119.409 120.400 -0.505 0.000 2.360 90 K HA -0.097 4.223 4.320 -0.000 0.000 0.201 90 K C 0.852 177.351 176.600 -0.169 0.000 1.046 90 K CA 0.767 56.548 56.287 -0.844 0.000 0.945 90 K CB -0.086 32.148 32.500 -0.444 0.000 0.750 90 K HN 0.075 nan 8.250 nan 0.000 0.464 91 K N 1.136 121.503 120.400 -0.054 0.000 2.387 91 K HA 0.117 4.437 4.320 -0.000 0.000 0.198 91 K C -0.220 176.411 176.600 0.052 0.000 1.022 91 K CA 0.114 56.414 56.287 0.022 0.000 1.128 91 K CB 0.454 32.962 32.500 0.012 0.000 0.853 91 K HN 0.246 nan 8.250 nan 0.000 0.523 92 K N -0.622 119.846 120.400 0.113 0.000 3.391 92 K HA -0.161 4.159 4.320 -0.000 0.000 0.307 92 K C -0.071 176.587 176.600 0.096 0.000 1.304 92 K CA 0.676 57.050 56.287 0.145 0.000 0.904 92 K CB -1.940 30.595 32.500 0.059 0.000 1.293 92 K HN 0.303 nan 8.250 nan 0.000 0.470 93 A N 1.073 123.936 122.820 0.073 0.000 2.440 93 A HA 0.382 4.702 4.320 -0.000 0.000 0.251 93 A C 0.651 178.283 177.584 0.080 0.000 1.089 93 A CA -0.264 51.810 52.037 0.061 0.000 0.779 93 A CB 0.549 19.577 19.000 0.045 0.000 1.022 93 A HN 0.113 nan 8.150 nan 0.000 0.492 94 V N 4.722 124.679 119.914 0.072 0.000 2.470 94 V HA 0.046 4.166 4.120 -0.000 0.000 0.276 94 V C 1.177 177.310 176.094 0.066 0.000 1.040 94 V CA 0.308 62.655 62.300 0.079 0.000 1.008 94 V CB 0.451 32.313 31.823 0.065 0.000 0.990 94 V HN 0.879 nan 8.190 nan 0.000 0.477 95 L N 3.797 125.066 121.223 0.077 0.000 2.200 95 L HA 0.248 4.588 4.340 -0.000 0.000 0.200 95 L C 0.784 177.680 176.870 0.044 0.000 1.072 95 L CA 0.884 55.760 54.840 0.059 0.000 0.787 95 L CB -0.014 42.087 42.059 0.069 0.000 0.957 95 L HN 0.526 nan 8.230 nan 0.000 0.459 96 K N 0.226 120.656 120.400 0.050 0.000 2.427 96 K HA 0.363 4.683 4.320 -0.000 0.000 0.252 96 K C -0.880 175.736 176.600 0.027 0.000 0.931 96 K CA -0.763 55.539 56.287 0.026 0.000 0.793 96 K CB 2.584 35.090 32.500 0.009 0.000 1.211 96 K HN -0.181 nan 8.250 nan 0.000 0.426 97 E N 0.997 121.201 120.200 0.007 0.000 2.342 97 E HA 0.230 4.580 4.350 -0.000 0.000 0.257 97 E C -0.130 176.449 176.600 -0.035 0.000 1.150 97 E CA -0.359 56.044 56.400 0.004 0.000 0.926 97 E CB 0.999 30.700 29.700 0.001 0.000 1.074 97 E HN 0.708 nan 8.360 nan 0.000 0.449 98 A N 1.847 124.646 122.820 -0.035 0.000 2.531 98 A HA 0.112 4.432 4.320 -0.000 0.000 0.236 98 A C 0.118 177.642 177.584 -0.100 0.000 1.062 98 A CA 0.073 52.054 52.037 -0.094 0.000 0.760 98 A CB -0.097 18.879 19.000 -0.040 0.000 0.995 98 A HN 0.580 nan 8.150 nan 0.000 0.501 99 D N 0.053 120.363 120.400 -0.149 0.000 2.689 99 D HA 0.426 5.066 4.640 -0.000 0.000 0.255 99 D C 0.363 176.608 176.300 -0.092 0.000 1.113 99 D CA -0.374 53.565 54.000 -0.103 0.000 1.115 99 D CB 0.568 41.306 40.800 -0.103 0.000 1.334 99 D HN 0.328 nan 8.370 nan 0.000 0.621 100 E N -1.437 118.725 120.200 -0.064 0.000 2.431 100 E HA 0.045 4.395 4.350 -0.000 0.000 0.200 100 E C 1.459 178.034 176.600 -0.041 0.000 0.995 100 E CA 0.539 56.911 56.400 -0.046 0.000 0.915 100 E CB 0.101 29.783 29.700 -0.031 0.000 0.930 100 E HN 0.483 nan 8.360 nan 0.000 0.496 101 K N -0.685 119.687 120.400 -0.047 0.000 2.323 101 K HA 0.109 4.429 4.320 -0.000 0.000 0.197 101 K C -0.059 176.527 176.600 -0.024 0.000 1.043 101 K CA 0.145 56.413 56.287 -0.031 0.000 0.997 101 K CB 0.188 32.672 32.500 -0.028 0.000 0.807 101 K HN -0.107 nan 8.250 nan 0.000 0.497 102 N N 1.944 120.609 118.700 -0.057 0.000 2.425 102 N HA 0.121 4.861 4.740 -0.000 0.000 0.268 102 N C -1.063 174.464 175.510 0.028 0.000 0.991 102 N CA -0.067 52.970 53.050 -0.021 0.000 0.931 102 N CB 1.879 40.278 38.487 -0.146 0.000 1.130 102 N HN 0.361 nan 8.380 nan 0.000 0.493 103 S N 0.838 116.656 115.700 0.195 0.000 2.625 103 S HA 0.674 5.144 4.470 -0.000 0.000 0.271 103 S C -1.373 173.398 174.600 0.286 0.000 1.161 103 S CA -0.900 57.429 58.200 0.214 0.000 0.820 103 S CB 1.494 64.722 63.200 0.047 0.000 1.137 103 S HN 0.502 nan 8.310 nan 0.000 0.470 104 Y N -1.475 118.911 120.300 0.143 0.000 2.545 104 Y HA 0.855 5.405 4.550 -0.000 0.000 0.348 104 Y C -0.861 175.033 175.900 -0.010 0.000 1.002 104 Y CA -0.982 57.127 58.100 0.015 0.000 1.039 104 Y CB 1.489 39.907 38.460 -0.071 0.000 1.271 104 Y HN 0.622 nan 8.280 nan 0.000 0.467 105 T N 4.690 119.283 114.554 0.065 0.000 2.786 105 T HA 0.460 4.810 4.350 -0.000 0.000 0.283 105 T C -1.212 173.443 174.700 -0.076 0.000 0.992 105 T CA -0.481 61.592 62.100 -0.045 0.000 0.954 105 T CB 0.856 69.711 68.868 -0.021 0.000 0.934 105 T HN 0.790 nan 8.240 nan 0.000 0.440 106 L N 3.732 124.803 121.223 -0.253 0.000 2.296 106 L HA 0.643 4.983 4.340 -0.000 0.000 0.286 106 L C -0.598 176.031 176.870 -0.401 0.000 1.023 106 L CA -0.233 54.387 54.840 -0.367 0.000 0.812 106 L CB 1.187 42.925 42.059 -0.534 0.000 1.223 106 L HN 0.565 nan 8.230 nan 0.000 0.421 107 T N 4.119 118.548 114.554 -0.209 0.000 2.786 107 T HA 0.378 4.728 4.350 -0.000 0.000 0.283 107 T C -0.431 174.171 174.700 -0.163 0.000 0.992 107 T CA -0.389 61.624 62.100 -0.145 0.000 0.954 107 T CB 1.606 70.445 68.868 -0.048 0.000 0.934 107 T HN 0.272 nan 8.240 nan 0.000 0.440 108 V N 5.513 125.291 119.914 -0.227 0.000 2.408 108 V HA 0.215 4.335 4.120 -0.000 0.000 0.267 108 V C 1.094 177.110 176.094 -0.131 0.000 1.047 108 V CA -0.181 61.953 62.300 -0.277 0.000 0.937 108 V CB 0.561 32.086 31.823 -0.497 0.000 0.999 108 V HN 0.861 nan 8.190 nan 0.000 0.472 109 L N 2.502 123.681 121.223 -0.072 0.000 2.354 109 L HA 0.355 4.695 4.340 -0.000 0.000 0.212 109 L C 0.744 177.600 176.870 -0.024 0.000 1.091 109 L CA 0.586 55.416 54.840 -0.017 0.000 0.828 109 L CB 0.241 42.329 42.059 0.047 0.000 0.973 109 L HN 0.661 nan 8.230 nan 0.000 0.461 110 E N -0.307 119.866 120.200 -0.044 0.000 2.380 110 E HA 0.691 5.041 4.350 -0.000 0.000 0.281 110 E C -1.810 174.765 176.600 -0.042 0.000 0.999 110 E CA -0.378 56.003 56.400 -0.031 0.000 0.800 110 E CB 2.139 31.826 29.700 -0.022 0.000 1.228 110 E HN 0.036 nan 8.360 nan 0.000 0.436 111 A N 2.956 125.782 122.820 0.009 0.000 2.513 111 A HA 0.685 5.005 4.320 -0.000 0.000 0.296 111 A C -1.554 176.098 177.584 0.114 0.000 1.052 111 A CA -0.396 51.682 52.037 0.068 0.000 0.714 111 A CB 0.980 20.068 19.000 0.148 0.000 1.279 111 A HN 0.673 nan 8.150 nan 0.000 0.397 112 D N -0.008 120.482 120.400 0.149 0.000 2.904 112 D HA 0.376 5.016 4.640 -0.000 0.000 0.290 112 D C -0.101 176.325 176.300 0.210 0.000 1.180 112 D CA -0.283 53.804 54.000 0.145 0.000 1.065 112 D CB 0.167 41.023 40.800 0.093 0.000 1.386 112 D HN 0.133 nan 8.370 nan 0.000 0.599 113 D N -1.108 119.393 120.400 0.167 0.000 2.264 113 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 113 D C 1.309 177.765 176.300 0.259 0.000 0.966 113 D CA 1.711 55.819 54.000 0.180 0.000 0.864 113 D CB 0.137 41.002 40.800 0.108 0.000 0.933 113 D HN 0.414 nan 8.370 nan 0.000 0.499 114 S N -1.770 114.071 115.700 0.235 0.000 2.549 114 S HA 0.238 4.708 4.470 -0.000 0.000 0.225 114 S C 0.692 175.425 174.600 0.222 0.000 1.039 114 S CA -0.394 57.956 58.200 0.250 0.000 0.942 114 S CB 1.135 64.428 63.200 0.154 0.000 0.881 114 S HN -0.092 nan 8.310 nan 0.000 0.503 115 S N 0.072 115.917 115.700 0.241 0.000 2.596 115 S HA 0.888 5.358 4.470 -0.000 0.000 0.270 115 S C -1.070 173.495 174.600 -0.057 0.000 1.155 115 S CA -0.379 57.904 58.200 0.137 0.000 0.827 115 S CB 1.819 65.057 63.200 0.062 0.000 1.130 115 S HN 0.873 nan 8.310 nan 0.000 0.467 116 A N 0.708 123.337 122.820 -0.318 0.000 2.609 116 A HA 0.870 5.190 4.320 -0.000 0.000 0.291 116 A C -2.206 175.245 177.584 -0.221 0.000 1.096 116 A CA -0.589 51.230 52.037 -0.363 0.000 0.684 116 A CB 1.385 19.939 19.000 -0.744 0.000 1.282 116 A HN 0.767 nan 8.150 nan 0.000 0.412 117 L N 1.409 122.553 121.223 -0.130 0.000 2.381 117 L HA 0.808 5.148 4.340 -0.000 0.000 0.274 117 L C -0.649 176.210 176.870 -0.017 0.000 0.988 117 L CA -0.483 54.341 54.840 -0.027 0.000 0.824 117 L CB 1.775 43.845 42.059 0.017 0.000 1.263 117 L HN 1.339 nan 8.230 nan 0.000 0.410 118 V N 1.581 121.516 119.914 0.035 0.000 3.040 118 V HA 0.658 4.778 4.120 -0.000 0.000 0.312 118 V C -1.311 174.825 176.094 0.070 0.000 1.115 118 V CA -0.548 61.754 62.300 0.002 0.000 0.998 118 V CB 1.848 33.632 31.823 -0.066 0.000 1.042 118 V HN 0.980 nan 8.190 nan 0.000 0.433 119 H N 3.257 122.250 119.070 -0.128 0.000 2.495 119 H HA 0.710 5.266 4.556 -0.000 0.000 0.348 119 H C -1.705 173.476 175.328 -0.244 0.000 1.113 119 H CA -0.854 55.023 56.048 -0.285 0.000 1.195 119 H CB 1.976 31.491 29.762 -0.410 0.000 1.521 119 H HN 0.781 nan 8.280 nan 0.000 0.509 120 I N 4.841 124.905 120.570 -0.844 0.000 2.447 120 I HA 0.152 4.322 4.170 -0.000 0.000 0.287 120 I C -0.397 175.339 176.117 -0.636 0.000 1.023 120 I CA -0.722 60.249 61.300 -0.549 0.000 1.083 120 I CB 1.747 39.516 38.000 -0.385 0.000 1.245 120 I HN 0.459 nan 8.210 nan 0.000 0.434 121 c N 7.857 126.262 118.600 -0.325 0.000 2.298 121 c HA 0.673 5.243 4.570 -0.000 0.000 0.323 121 c C -0.521 173.546 174.090 -0.039 0.000 1.284 121 c CA -0.545 55.688 56.329 -0.159 0.000 1.577 121 c CB 0.479 42.982 42.510 -0.012 0.000 2.249 121 c HN 0.702 nan 8.230 nan 0.000 0.497 122 L N 7.385 128.580 121.223 -0.046 0.000 2.289 122 L HA 0.689 5.029 4.340 -0.000 0.000 0.285 122 L C -0.071 176.816 176.870 0.028 0.000 1.049 122 L CA 0.367 55.217 54.840 0.016 0.000 0.804 122 L CB 0.613 42.639 42.059 -0.055 0.000 1.195 122 L HN 0.744 nan 8.230 nan 0.000 0.428 123 R N 3.572 124.116 120.500 0.073 0.000 2.807 123 R HA 0.566 4.906 4.340 -0.000 0.000 0.276 123 R C -1.286 175.054 176.300 0.067 0.000 0.979 123 R CA -0.856 55.276 56.100 0.053 0.000 0.928 123 R CB 2.291 32.618 30.300 0.044 0.000 1.191 123 R HN 0.642 nan 8.270 nan 0.000 0.471 124 E N 1.097 121.320 120.200 0.037 0.000 2.302 124 E HA 0.337 4.687 4.350 -0.000 0.000 0.263 124 E C 0.058 176.665 176.600 0.011 0.000 0.897 124 E CA -0.081 56.336 56.400 0.028 0.000 0.809 124 E CB 1.248 30.962 29.700 0.023 0.000 1.270 124 E HN 0.763 nan 8.360 nan 0.000 0.410 125 G N 3.320 112.123 108.800 0.006 0.000 2.583 125 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.292 125 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.292 125 G C 0.832 175.734 174.900 0.003 0.000 1.203 125 G CA 0.554 45.654 45.100 0.000 0.000 0.987 125 G HN 1.072 nan 8.290 nan 0.000 0.554 126 S N 0.276 115.977 115.700 0.001 0.000 2.603 126 S HA 0.299 4.769 4.470 -0.000 0.000 0.220 126 S C 0.665 175.267 174.600 0.003 0.000 0.967 126 S CA 1.397 59.598 58.200 0.002 0.000 0.920 126 S CB 0.174 63.374 63.200 -0.000 0.000 0.773 126 S HN 0.581 nan 8.310 nan 0.000 0.529 127 K N 2.451 122.854 120.400 0.004 0.000 2.244 127 K HA 0.424 4.744 4.320 -0.000 0.000 0.260 127 K C -1.357 175.247 176.600 0.007 0.000 0.951 127 K CA -0.600 55.690 56.287 0.004 0.000 0.826 127 K CB 1.168 33.668 32.500 0.001 0.000 1.108 127 K HN 0.089 nan 8.250 nan 0.000 0.433 128 D N 2.910 123.314 120.400 0.006 0.000 2.383 128 D HA 0.062 4.702 4.640 -0.000 0.000 0.252 128 D C 1.182 177.480 176.300 -0.003 0.000 1.166 128 D CA 0.035 54.038 54.000 0.005 0.000 0.879 128 D CB 0.896 41.700 40.800 0.006 0.000 1.164 128 D HN 0.313 nan 8.370 nan 0.000 0.462 129 L N 1.205 122.423 121.223 -0.008 0.000 2.354 129 L HA 0.267 4.607 4.340 -0.000 0.000 0.212 129 L C 1.165 178.016 176.870 -0.032 0.000 1.091 129 L CA 0.247 55.076 54.840 -0.019 0.000 0.828 129 L CB 0.198 42.243 42.059 -0.024 0.000 0.973 129 L HN 0.461 nan 8.230 nan 0.000 0.461 130 G N -0.620 108.155 108.800 -0.041 0.000 2.498 130 G HA2 0.182 4.142 3.960 -0.000 0.000 0.301 130 G HA3 0.182 4.142 3.960 -0.000 0.000 0.301 130 G C -2.383 172.461 174.900 -0.093 0.000 1.577 130 G CA -0.528 44.536 45.100 -0.060 0.000 0.868 130 G HN -0.143 nan 8.290 nan 0.000 0.599 131 D N 0.828 121.171 120.400 -0.096 0.000 2.649 131 D HA 0.634 5.274 4.640 -0.000 0.000 0.249 131 D C -1.382 174.811 176.300 -0.178 0.000 1.112 131 D CA -0.453 53.452 54.000 -0.159 0.000 0.850 131 D CB 2.393 43.178 40.800 -0.025 0.000 1.399 131 D HN 0.207 nan 8.370 nan 0.000 0.503 132 L N 3.786 124.807 121.223 -0.337 0.000 2.422 132 L HA 0.452 4.792 4.340 -0.000 0.000 0.264 132 L C -1.439 175.279 176.870 -0.252 0.000 0.984 132 L CA -0.683 54.045 54.840 -0.187 0.000 0.819 132 L CB 1.841 43.810 42.059 -0.150 0.000 1.330 132 L HN 0.371 nan 8.230 nan 0.000 0.410 133 Y N 0.832 121.121 120.300 -0.019 0.000 2.361 133 Y HA 0.659 5.209 4.550 0.000 0.000 0.332 133 Y C 0.449 176.464 175.900 0.192 0.000 1.101 133 Y CA -0.492 57.662 58.100 0.091 0.000 1.137 133 Y CB 1.997 40.540 38.460 0.138 0.000 1.207 133 Y HN 0.570 nan 8.280 nan 0.000 0.463 134 T N -0.495 114.281 114.554 0.370 0.000 2.879 134 T HA 0.617 4.967 4.350 -0.000 0.000 0.290 134 T C -1.090 173.785 174.700 0.291 0.000 0.993 134 T CA -0.870 61.446 62.100 0.360 0.000 0.975 134 T CB 0.832 69.823 68.868 0.204 0.000 0.981 134 T HN 0.311 nan 8.240 nan 0.000 0.439 135 V N 4.644 124.743 119.914 0.308 0.000 2.498 135 V HA 0.469 4.589 4.120 -0.000 0.000 0.279 135 V C -0.002 176.186 176.094 0.156 0.000 1.048 135 V CA -0.623 61.765 62.300 0.146 0.000 0.967 135 V CB 0.827 32.691 31.823 0.068 0.000 0.988 135 V HN 0.794 nan 8.190 nan 0.000 0.473 136 L N 5.033 126.270 121.223 0.024 0.000 2.346 136 L HA 0.811 5.151 4.340 -0.000 0.000 0.274 136 L C 0.152 177.103 176.870 0.135 0.000 1.007 136 L CA -0.382 54.479 54.840 0.034 0.000 0.818 136 L CB 2.335 44.169 42.059 -0.375 0.000 1.284 136 L HN 0.788 nan 8.230 nan 0.000 0.424 137 T N -4.058 110.696 114.554 0.333 0.000 2.887 137 T HA 0.382 4.732 4.350 -0.000 0.000 0.292 137 T C 0.379 175.301 174.700 0.370 0.000 1.087 137 T CA -0.713 61.582 62.100 0.325 0.000 1.009 137 T CB 1.647 70.628 68.868 0.189 0.000 1.203 137 T HN 0.476 nan 8.240 nan 0.000 0.518 138 H N 0.127 119.327 119.070 0.218 0.000 2.551 138 H HA 0.286 4.842 4.556 -0.000 0.000 0.266 138 H C 0.024 175.409 175.328 0.096 0.000 0.964 138 H CA 0.503 56.550 56.048 -0.002 0.000 1.180 138 H CB 0.468 30.109 29.762 -0.201 0.000 1.408 138 H HN 0.527 nan 8.280 nan 0.000 0.563 139 Q N 0.206 120.074 119.800 0.112 0.000 2.397 139 Q HA 0.250 4.590 4.340 -0.000 0.000 0.275 139 Q C -0.305 175.381 176.000 -0.522 0.000 1.090 139 Q CA -0.732 54.932 55.803 -0.231 0.000 0.809 139 Q CB 2.408 31.059 28.738 -0.146 0.000 1.362 139 Q HN -0.010 nan 8.270 nan 0.000 0.431 140 K N 1.794 121.540 120.400 -1.090 0.000 2.504 140 K HA -0.131 4.189 4.320 -0.000 0.000 0.278 140 K C -0.672 175.750 176.600 -0.296 0.000 1.025 140 K CA 0.589 56.388 56.287 -0.814 0.000 1.093 140 K CB 0.127 32.222 32.500 -0.675 0.000 0.873 140 K HN 0.614 nan 8.250 nan 0.000 0.483 141 D N 0.521 120.835 120.400 -0.144 0.000 2.983 141 D HA -0.225 4.415 4.640 -0.000 0.000 0.225 141 D C -0.246 176.032 176.300 -0.037 0.000 1.174 141 D CA 1.355 55.323 54.000 -0.054 0.000 0.831 141 D CB -1.373 39.401 40.800 -0.042 0.000 1.104 141 D HN 0.691 nan 8.370 nan 0.000 0.421 142 A N 0.188 122.985 122.820 -0.039 0.000 2.406 142 A HA 0.254 4.574 4.320 -0.000 0.000 0.243 142 A C 0.801 178.409 177.584 0.039 0.000 1.082 142 A CA 0.035 52.072 52.037 0.001 0.000 0.786 142 A CB 0.574 19.584 19.000 0.017 0.000 1.029 142 A HN -0.009 nan 8.150 nan 0.000 0.495 143 E N 1.396 121.620 120.200 0.039 0.000 2.289 143 E HA 0.318 4.668 4.350 -0.000 0.000 0.278 143 E C -2.289 174.345 176.600 0.056 0.000 1.032 143 E CA -1.765 54.665 56.400 0.051 0.000 0.854 143 E CB 0.119 29.837 29.700 0.031 0.000 1.046 143 E HN 0.346 nan 8.360 nan 0.000 0.409 144 P HA -0.029 nan 4.420 nan 0.000 0.269 144 P C -0.127 177.177 177.300 0.007 0.000 1.209 144 P CA -0.131 62.988 63.100 0.032 0.000 0.776 144 P CB 0.441 32.133 31.700 -0.013 0.000 0.876 145 S N 1.245 116.952 115.700 0.013 0.000 2.584 145 S HA 0.257 4.727 4.470 -0.000 0.000 0.270 145 S C 1.479 176.068 174.600 -0.018 0.000 1.346 145 S CA -0.001 58.204 58.200 0.008 0.000 1.018 145 S CB 0.433 63.648 63.200 0.025 0.000 0.899 145 S HN 0.516 nan 8.310 nan 0.000 0.542 146 A N 1.874 124.686 122.820 -0.014 0.000 1.940 146 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 146 A C 2.180 179.747 177.584 -0.029 0.000 1.176 146 A CA 1.847 53.869 52.037 -0.026 0.000 0.631 146 A CB -0.923 18.067 19.000 -0.016 0.000 0.814 146 A HN 0.968 nan 8.150 nan 0.000 0.446 147 K N -0.355 120.036 120.400 -0.014 0.000 2.032 147 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 147 K C 1.784 178.367 176.600 -0.028 0.000 1.048 147 K CA 1.769 58.048 56.287 -0.013 0.000 0.927 147 K CB -0.270 32.232 32.500 0.004 0.000 0.712 147 K HN 0.239 nan 8.250 nan 0.000 0.441 148 V N 1.663 121.557 119.914 -0.033 0.000 2.427 148 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 148 V C 2.085 178.122 176.094 -0.096 0.000 1.051 148 V CA 1.688 63.954 62.300 -0.057 0.000 1.048 148 V CB -0.333 31.456 31.823 -0.057 0.000 0.666 148 V HN 0.346 nan 8.190 nan 0.000 0.456 149 K N -0.001 120.335 120.400 -0.106 0.000 2.097 149 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 149 K C 2.415 178.947 176.600 -0.114 0.000 1.049 149 K CA 1.624 57.824 56.287 -0.146 0.000 0.933 149 K CB -0.318 32.102 32.500 -0.133 0.000 0.717 149 K HN 0.376 nan 8.250 nan 0.000 0.442 150 S N 1.181 116.835 115.700 -0.076 0.000 2.359 150 S HA -0.206 4.264 4.470 -0.000 0.000 0.224 150 S C 2.179 176.746 174.600 -0.055 0.000 1.035 150 S CA 1.386 59.552 58.200 -0.057 0.000 1.018 150 S CB -0.322 62.855 63.200 -0.037 0.000 0.876 150 S HN 0.458 nan 8.310 nan 0.000 0.448 151 A N 1.150 123.939 122.820 -0.052 0.000 1.908 151 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 151 A C 2.348 179.901 177.584 -0.052 0.000 1.181 151 A CA 1.698 53.711 52.037 -0.041 0.000 0.627 151 A CB -0.975 18.006 19.000 -0.031 0.000 0.818 151 A HN 0.352 nan 8.150 nan 0.000 0.445 152 V N -0.385 119.475 119.914 -0.089 0.000 2.287 152 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 152 V C 2.738 178.779 176.094 -0.089 0.000 1.053 152 V CA 2.542 64.775 62.300 -0.112 0.000 1.027 152 V CB -1.358 30.323 31.823 -0.236 0.000 0.646 152 V HN 0.608 nan 8.190 nan 0.000 0.447 153 T N -0.651 113.852 114.554 -0.085 0.000 2.788 153 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 153 T C 1.856 176.527 174.700 -0.048 0.000 1.044 153 T CA 1.262 63.325 62.100 -0.062 0.000 1.139 153 T CB -0.238 68.595 68.868 -0.059 0.000 0.867 153 T HN 0.477 nan 8.240 nan 0.000 0.454 154 Q N 0.377 120.151 119.800 -0.043 0.000 2.378 154 Q HA 0.208 4.548 4.340 -0.000 0.000 0.205 154 Q C 2.380 178.362 176.000 -0.029 0.000 0.954 154 Q CA 0.658 56.442 55.803 -0.031 0.000 0.901 154 Q CB -0.166 28.558 28.738 -0.023 0.000 0.981 154 Q HN 0.542 nan 8.270 nan 0.000 0.483 155 A N 0.320 123.115 122.820 -0.041 0.000 2.235 155 A HA 0.261 4.581 4.320 -0.000 0.000 0.208 155 A C 1.457 179.000 177.584 -0.069 0.000 1.172 155 A CA 0.897 52.906 52.037 -0.047 0.000 0.786 155 A CB -0.309 18.642 19.000 -0.080 0.000 0.804 155 A HN 0.416 nan 8.150 nan 0.000 0.479 156 G N -1.416 107.348 108.800 -0.059 0.000 2.137 156 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.237 156 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.237 156 G C -0.009 174.853 174.900 -0.063 0.000 1.002 156 G CA 0.481 45.551 45.100 -0.051 0.000 0.702 156 G HN 0.481 nan 8.290 nan 0.000 0.515 157 L N -1.165 120.015 121.223 -0.073 0.000 2.304 157 L HA 0.722 5.062 4.340 -0.000 0.000 0.268 157 L C 0.458 177.334 176.870 0.011 0.000 1.010 157 L CA -1.111 53.706 54.840 -0.038 0.000 0.813 157 L CB 1.465 43.499 42.059 -0.041 0.000 1.315 157 L HN 0.090 nan 8.230 nan 0.000 0.445 158 Q N 0.797 120.641 119.800 0.074 0.000 2.327 158 Q HA 0.201 4.541 4.340 -0.000 0.000 0.270 158 Q C 0.329 176.391 176.000 0.103 0.000 1.022 158 Q CA -0.581 55.249 55.803 0.047 0.000 0.773 158 Q CB 2.602 31.359 28.738 0.033 0.000 1.251 158 Q HN 0.456 nan 8.270 nan 0.000 0.457 159 L N 2.866 124.033 121.223 -0.094 0.000 2.127 159 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 159 L C 2.057 178.877 176.870 -0.085 0.000 1.089 159 L CA 2.511 57.144 54.840 -0.344 0.000 0.757 159 L CB -0.403 41.353 42.059 -0.505 0.000 0.899 159 L HN 0.753 nan 8.230 nan 0.000 0.434 160 S N -1.500 114.194 115.700 -0.011 0.000 2.419 160 S HA -0.254 4.216 4.470 -0.000 0.000 0.235 160 S C 1.768 176.423 174.600 0.092 0.000 1.019 160 S CA 1.282 59.503 58.200 0.035 0.000 0.982 160 S CB -0.650 62.558 63.200 0.013 0.000 0.789 160 S HN 0.726 nan 8.310 nan 0.000 0.490 161 Q N -0.258 119.628 119.800 0.144 0.000 2.432 161 Q HA 0.238 4.578 4.340 -0.000 0.000 0.205 161 Q C -0.490 175.597 176.000 0.144 0.000 0.945 161 Q CA 0.006 55.878 55.803 0.115 0.000 0.924 161 Q CB -0.045 28.734 28.738 0.070 0.000 1.016 161 Q HN 0.525 nan 8.270 nan 0.000 0.503 162 F N 0.537 120.460 119.950 -0.046 0.000 2.496 162 F HA 0.023 4.550 4.527 0.000 0.000 0.344 162 F C 0.599 176.314 175.800 -0.141 0.000 1.155 162 F CA -0.845 57.113 58.000 -0.069 0.000 1.302 162 F CB 0.376 39.386 39.000 0.016 0.000 1.159 162 F HN -0.290 nan 8.300 nan 0.000 0.595 163 V N 2.415 122.193 119.914 -0.226 0.000 2.455 163 V HA 0.321 4.441 4.120 -0.000 0.000 0.273 163 V C 0.700 176.650 176.094 -0.240 0.000 1.045 163 V CA -0.611 61.461 62.300 -0.381 0.000 0.976 163 V CB 0.474 31.763 31.823 -0.891 0.000 0.993 163 V HN 0.868 nan 8.190 nan 0.000 0.475 164 G N 2.761 111.498 108.800 -0.105 0.000 2.355 164 G HA2 0.355 4.315 3.960 -0.000 0.000 0.276 164 G HA3 0.355 4.315 3.960 -0.000 0.000 0.276 164 G C 0.996 175.833 174.900 -0.105 0.000 1.198 164 G CA 0.331 45.311 45.100 -0.200 0.000 0.876 164 G HN 0.880 nan 8.290 nan 0.000 0.478 165 T N 0.024 114.547 114.554 -0.053 0.000 3.085 165 T HA -0.032 4.318 4.350 -0.000 0.000 0.263 165 T C 1.894 176.635 174.700 0.069 0.000 1.127 165 T CA 0.908 63.071 62.100 0.105 0.000 1.103 165 T CB -0.026 68.984 68.868 0.237 0.000 0.921 165 T HN 0.536 nan 8.240 nan 0.000 0.510 166 K N 1.310 121.711 120.400 0.001 0.000 2.063 166 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 166 K C 1.322 177.938 176.600 0.027 0.000 1.048 166 K CA 1.915 58.213 56.287 0.017 0.000 0.928 166 K CB -0.289 32.204 32.500 -0.012 0.000 0.713 166 K HN 0.237 nan 8.250 nan 0.000 0.442 167 D N 0.664 121.075 120.400 0.018 0.000 2.348 167 D HA -0.076 4.564 4.640 -0.000 0.000 0.216 167 D C 1.570 177.892 176.300 0.037 0.000 0.970 167 D CA 0.628 54.642 54.000 0.022 0.000 0.889 167 D CB 0.125 40.933 40.800 0.013 0.000 0.912 167 D HN 0.311 nan 8.370 nan 0.000 0.524 168 L N -0.500 120.759 121.223 0.060 0.000 2.554 168 L HA 0.138 4.478 4.340 -0.000 0.000 0.226 168 L C 1.237 178.156 176.870 0.081 0.000 1.137 168 L CA 0.301 55.186 54.840 0.076 0.000 0.863 168 L CB -0.174 41.957 42.059 0.119 0.000 0.985 168 L HN 0.046 nan 8.230 nan 0.000 0.451 169 G N 0.216 109.052 108.800 0.061 0.000 2.256 169 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.272 169 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.272 169 G C 0.223 175.133 174.900 0.017 0.000 1.076 169 G CA -0.148 44.980 45.100 0.045 0.000 0.882 169 G HN 0.298 nan 8.290 nan 0.000 0.497 170 c N 0.495 119.074 118.600 -0.036 0.000 2.665 170 c HA 0.460 5.030 4.570 -0.000 0.000 0.416 170 c C 0.633 174.358 174.090 -0.609 0.000 1.305 170 c CA -0.255 55.896 56.329 -0.297 0.000 1.903 170 c CB 0.765 43.094 42.510 -0.302 0.000 2.704 170 c HN 0.614 nan 8.230 nan 0.000 0.629 171 Q N 1.171 120.214 119.800 -1.261 0.000 2.353 171 Q HA 0.508 4.848 4.340 -0.000 0.000 0.268 171 Q C -1.257 174.258 176.000 -0.808 0.000 1.045 171 Q CA -0.345 54.921 55.803 -0.896 0.000 0.811 171 Q CB 1.925 30.173 28.738 -0.817 0.000 1.305 171 Q HN 0.736 nan 8.270 nan 0.000 0.447 172 Y N 0.015 120.218 120.300 -0.161 0.000 2.549 172 Y HA 0.300 4.850 4.550 0.000 0.000 0.339 172 Y C 0.191 175.912 175.900 -0.300 0.000 1.053 172 Y CA -1.008 56.945 58.100 -0.246 0.000 1.105 172 Y CB 1.457 39.891 38.460 -0.044 0.000 1.258 172 Y HN 0.407 nan 8.280 nan 0.000 0.478 173 D N 1.183 121.317 120.400 -0.443 0.000 2.458 173 D HA 0.155 4.795 4.640 -0.000 0.000 0.258 173 D C -0.217 176.055 176.300 -0.047 0.000 1.134 173 D CA -0.144 53.763 54.000 -0.155 0.000 0.915 173 D CB 0.368 41.169 40.800 0.001 0.000 1.028 173 D HN 0.536 nan 8.370 nan 0.000 0.508 174 D N 1.956 122.369 120.400 0.021 0.000 2.312 174 D HA -0.104 4.536 4.640 -0.000 0.000 0.211 174 D C 1.443 177.767 176.300 0.040 0.000 0.964 174 D CA 0.690 54.708 54.000 0.031 0.000 0.877 174 D CB 0.575 41.404 40.800 0.049 0.000 0.924 174 D HN 0.430 nan 8.370 nan 0.000 0.515 175 Q N -0.191 119.650 119.800 0.068 0.000 2.079 175 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 175 Q C 1.857 177.910 176.000 0.089 0.000 0.974 175 Q CA 0.627 56.469 55.803 0.065 0.000 0.840 175 Q CB -0.531 28.250 28.738 0.071 0.000 0.898 175 Q HN 0.323 nan 8.270 nan 0.000 0.430 176 F N 0.999 120.967 119.950 0.029 0.000 2.134 176 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 176 F C 1.951 177.788 175.800 0.061 0.000 1.097 176 F CA 1.829 59.871 58.000 0.071 0.000 1.264 176 F CB -0.298 38.838 39.000 0.226 0.000 1.001 176 F HN 0.177 nan 8.300 nan 0.000 0.479 177 T N -2.645 111.970 114.554 0.103 0.000 3.129 177 T HA 0.142 4.492 4.350 -0.000 0.000 0.251 177 T C 0.899 175.542 174.700 -0.095 0.000 1.117 177 T CA 0.190 62.281 62.100 -0.015 0.000 1.034 177 T CB -0.540 68.338 68.868 0.017 0.000 0.968 177 T HN 0.065 nan 8.240 nan 0.000 0.526 178 S N 1.910 117.561 115.700 -0.082 0.000 2.474 178 S HA 0.586 5.056 4.470 -0.000 0.000 0.276 178 S C -0.326 174.211 174.600 -0.105 0.000 1.227 178 S CA -0.613 57.535 58.200 -0.086 0.000 1.050 178 S CB -0.193 62.973 63.200 -0.056 0.000 0.939 178 S HN 0.507 nan 8.310 nan 0.000 0.490 179 L N 0.000 121.162 121.223 -0.102 0.000 2.949 179 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 179 L CA 0.000 54.781 54.840 -0.098 0.000 0.813 179 L CB 0.000 42.004 42.059 -0.091 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502