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 3eey_1_J DATA FIRST_RESID 1 DATA SEQUENCE LTIKNSLGQS HDYIKMFVKE GDTVVDATCG NGNDTAFLAS LVGENGRVFG DATA SEQUENCE FDIQDKAIAN TTKKLTDLNL IDRVTLIKDG HQNMDKYIDC PVKAVMFNLG DATA SEQUENCE YLPSGDHSIS TRPETTIQAL SKAMELLVTG GIITVVIYYG GDTGFEEKEK DATA SEQUENCE VLEFLKGVDQ KKFIVQRTDF INQANCPPIL VCIEKISEG 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.878 176.870 0.013 0.000 1.165 1 L CA 0.000 54.846 54.840 0.010 0.000 0.813 1 L CB 0.000 42.065 42.059 0.010 0.000 0.961 2 T N 5.270 119.832 114.554 0.013 0.000 2.876 2 T HA 0.624 4.974 4.350 -0.000 0.000 0.289 2 T C 0.139 174.858 174.700 0.031 0.000 1.014 2 T CA -0.495 61.615 62.100 0.017 0.000 0.986 2 T CB 1.843 70.713 68.868 0.003 0.000 1.021 2 T HN 0.471 nan 8.240 nan 0.000 0.458 3 I N 2.921 123.524 120.570 0.054 0.000 2.587 3 I HA 0.072 4.242 4.170 -0.000 0.000 0.284 3 I C 0.854 177.021 176.117 0.083 0.000 1.134 3 I CA 0.123 61.483 61.300 0.099 0.000 1.410 3 I CB 0.345 38.443 38.000 0.165 0.000 1.392 3 I HN 0.374 nan 8.210 nan 0.000 0.545 4 K N 5.609 126.065 120.400 0.093 0.000 2.154 4 K HA 0.151 4.471 4.320 -0.000 0.000 0.264 4 K C 0.176 176.822 176.600 0.077 0.000 1.008 4 K CA -0.730 55.584 56.287 0.046 0.000 0.937 4 K CB 0.509 33.036 32.500 0.045 0.000 1.002 4 K HN 0.583 nan 8.250 nan 0.000 0.469 5 N N 0.008 118.651 118.700 -0.095 0.000 2.263 5 N HA -0.050 4.690 4.740 -0.000 0.000 0.239 5 N C 0.364 175.963 175.510 0.148 0.000 1.317 5 N CA 0.103 53.050 53.050 -0.172 0.000 0.909 5 N CB 0.177 38.504 38.487 -0.267 0.000 1.171 5 N HN 0.347 nan 8.380 nan 0.000 0.492 6 S N -0.716 115.124 115.700 0.234 0.000 2.368 6 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 6 S C 1.693 176.361 174.600 0.113 0.000 1.030 6 S CA 0.812 59.136 58.200 0.207 0.000 0.999 6 S CB -0.519 62.769 63.200 0.146 0.000 0.844 6 S HN 0.538 nan 8.310 nan 0.000 0.459 7 L N 2.158 123.413 121.223 0.053 0.000 2.013 7 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 7 L C 2.268 179.132 176.870 -0.010 0.000 1.073 7 L CA 2.177 57.047 54.840 0.051 0.000 0.753 7 L CB -1.311 40.771 42.059 0.038 0.000 0.890 7 L HN 0.319 nan 8.230 nan 0.000 0.432 8 G N -1.836 106.936 108.800 -0.046 0.000 2.408 8 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 8 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 8 G C 1.480 176.406 174.900 0.044 0.000 1.150 8 G CA 0.639 45.689 45.100 -0.084 0.000 0.776 8 G HN 0.546 nan 8.290 nan 0.000 0.542 9 Q N 0.603 120.486 119.800 0.139 0.000 2.172 9 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 9 Q C 2.995 179.208 176.000 0.354 0.000 0.964 9 Q CA 1.310 57.258 55.803 0.242 0.000 0.855 9 Q CB -0.072 28.850 28.738 0.307 0.000 0.918 9 Q HN 0.655 nan 8.270 nan 0.000 0.444 10 S N 0.137 116.008 115.700 0.284 0.000 2.356 10 S HA -0.221 4.249 4.470 -0.000 0.000 0.223 10 S C 1.685 176.466 174.600 0.300 0.000 1.032 10 S CA 1.105 59.474 58.200 0.283 0.000 1.005 10 S CB -0.781 62.547 63.200 0.214 0.000 0.867 10 S HN 0.466 nan 8.310 nan 0.000 0.449 11 H N 1.571 120.648 119.070 0.011 0.000 2.352 11 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 11 H C 1.760 177.191 175.328 0.173 0.000 1.097 11 H CA 1.615 57.593 56.048 -0.117 0.000 1.311 11 H CB -0.289 29.168 29.762 -0.508 0.000 1.377 11 H HN 0.457 nan 8.280 nan 0.000 0.504 12 D N 0.208 120.762 120.400 0.258 0.000 2.144 12 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 12 D C 1.908 178.304 176.300 0.159 0.000 0.984 12 D CA 0.961 55.061 54.000 0.166 0.000 0.834 12 D CB -0.505 40.326 40.800 0.052 0.000 0.955 12 D HN 0.397 nan 8.370 nan 0.000 0.465 13 Y N 0.349 120.778 120.300 0.215 0.000 2.242 13 Y HA -0.106 4.444 4.550 -0.000 0.000 0.291 13 Y C 2.286 178.384 175.900 0.330 0.000 1.137 13 Y CA 0.380 58.636 58.100 0.260 0.000 1.181 13 Y CB 0.079 38.642 38.460 0.171 0.000 0.989 13 Y HN -0.030 nan 8.280 nan 0.000 0.527 14 I N 0.225 121.054 120.570 0.432 0.000 2.202 14 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 14 I C 2.010 178.326 176.117 0.332 0.000 1.091 14 I CA 1.539 63.062 61.300 0.371 0.000 1.368 14 I CB -1.027 37.215 38.000 0.403 0.000 1.058 14 I HN 0.186 nan 8.210 nan 0.000 0.410 15 K N 0.119 120.722 120.400 0.339 0.000 2.103 15 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 15 K C 2.157 178.846 176.600 0.149 0.000 1.048 15 K CA 1.376 57.792 56.287 0.215 0.000 0.930 15 K CB -0.163 32.473 32.500 0.227 0.000 0.716 15 K HN 0.220 nan 8.250 nan 0.000 0.444 16 M N -0.929 118.777 119.600 0.176 0.000 2.149 16 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 16 M C 1.249 177.522 176.300 -0.045 0.000 1.064 16 M CA 1.744 57.075 55.300 0.052 0.000 1.102 16 M CB 0.035 32.682 32.600 0.078 0.000 1.369 16 M HN 0.120 nan 8.290 nan 0.000 0.408 17 F N -1.751 118.248 119.950 0.082 0.000 2.602 17 F HA 0.128 4.655 4.527 -0.000 0.000 0.284 17 F C 0.632 176.460 175.800 0.047 0.000 1.111 17 F CA -0.197 57.847 58.000 0.073 0.000 1.405 17 F CB 0.500 39.562 39.000 0.103 0.000 1.121 17 F HN -0.350 nan 8.300 nan 0.000 0.603 18 V N 3.850 123.886 119.914 0.204 0.000 2.408 18 V HA 0.145 4.265 4.120 -0.000 0.000 0.267 18 V C 0.154 176.269 176.094 0.034 0.000 1.047 18 V CA -0.696 61.660 62.300 0.094 0.000 0.937 18 V CB 0.208 32.049 31.823 0.030 0.000 0.999 18 V HN 0.115 nan 8.190 nan 0.000 0.472 19 K N 4.128 124.543 120.400 0.026 0.000 2.267 19 K HA 0.619 4.939 4.320 -0.000 0.000 0.236 19 K C -0.410 176.184 176.600 -0.010 0.000 1.030 19 K CA -0.937 55.351 56.287 0.002 0.000 0.930 19 K CB 1.666 34.169 32.500 0.004 0.000 1.182 19 K HN 0.473 nan 8.250 nan 0.000 0.474 20 E N -0.368 119.822 120.200 -0.016 0.000 2.338 20 E HA 0.163 4.513 4.350 -0.000 0.000 0.272 20 E C 0.352 176.944 176.600 -0.013 0.000 1.029 20 E CA 0.546 56.932 56.400 -0.022 0.000 0.872 20 E CB 0.754 30.440 29.700 -0.023 0.000 1.015 20 E HN 0.938 nan 8.360 nan 0.000 0.417 21 G N 3.115 111.904 108.800 -0.018 0.000 2.175 21 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.244 21 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.244 21 G C 0.055 174.956 174.900 0.001 0.000 0.982 21 G CA -0.070 45.023 45.100 -0.010 0.000 0.641 21 G HN 0.538 nan 8.290 nan 0.000 0.527 22 D N 0.684 121.086 120.400 0.004 0.000 2.360 22 D HA 0.517 5.157 4.640 -0.000 0.000 0.242 22 D C 0.486 176.803 176.300 0.029 0.000 1.184 22 D CA 0.644 54.659 54.000 0.025 0.000 0.930 22 D CB 0.792 41.612 40.800 0.033 0.000 1.161 22 D HN 0.066 nan 8.370 nan 0.000 0.447 23 T N 0.489 115.081 114.554 0.064 0.000 2.758 23 T HA 0.503 4.853 4.350 -0.000 0.000 0.285 23 T C -0.007 174.764 174.700 0.118 0.000 0.981 23 T CA -0.684 61.477 62.100 0.101 0.000 0.965 23 T CB 0.870 69.843 68.868 0.174 0.000 0.927 23 T HN 0.233 nan 8.240 nan 0.000 0.448 24 V N 1.010 120.989 119.914 0.108 0.000 3.074 24 V HA 0.952 5.072 4.120 -0.000 0.000 0.314 24 V C -0.894 175.292 176.094 0.153 0.000 1.117 24 V CA -0.979 61.382 62.300 0.100 0.000 1.014 24 V CB 2.060 33.904 31.823 0.035 0.000 1.057 24 V HN 0.554 nan 8.190 nan 0.000 0.438 25 V N 1.489 121.479 119.914 0.126 0.000 2.588 25 V HA 0.529 4.649 4.120 -0.000 0.000 0.304 25 V C -1.106 175.024 176.094 0.060 0.000 1.042 25 V CA -0.170 62.224 62.300 0.157 0.000 0.877 25 V CB 1.601 33.521 31.823 0.161 0.000 0.996 25 V HN 1.059 nan 8.190 nan 0.000 0.425 26 D N 3.445 123.894 120.400 0.083 0.000 2.454 26 D HA 0.522 5.162 4.640 -0.000 0.000 0.225 26 D C 0.736 177.082 176.300 0.076 0.000 1.081 26 D CA -0.166 53.854 54.000 0.032 0.000 0.864 26 D CB 1.849 42.673 40.800 0.039 0.000 1.040 26 D HN 0.611 nan 8.370 nan 0.000 0.517 27 A N 2.984 125.734 122.820 -0.116 0.000 2.167 27 A HA 0.090 4.410 4.320 -0.000 0.000 0.214 27 A C 0.899 178.560 177.584 0.128 0.000 1.151 27 A CA 0.700 52.668 52.037 -0.115 0.000 0.735 27 A CB -0.085 18.408 19.000 -0.845 0.000 0.802 27 A HN 0.522 nan 8.150 nan 0.000 0.467 28 T N -4.639 109.960 114.554 0.075 0.000 3.209 28 T HA 0.284 4.634 4.350 -0.000 0.000 0.366 28 T C 0.524 175.261 174.700 0.061 0.000 1.293 28 T CA -0.275 61.893 62.100 0.113 0.000 1.417 28 T CB -0.186 68.771 68.868 0.150 0.000 1.013 28 T HN 0.112 nan 8.240 nan 0.000 0.572 29 C N 1.928 121.259 119.300 0.051 0.000 2.413 29 C HA 0.292 4.752 4.460 -0.000 0.000 0.277 29 C C 2.584 177.578 174.990 0.008 0.000 1.228 29 C CA 1.940 60.971 59.018 0.023 0.000 1.731 29 C CB -1.339 26.402 27.740 0.003 0.000 2.042 29 C HN 1.311 nan 8.230 nan 0.000 0.468 30 G N 0.534 109.331 108.800 -0.006 0.000 2.629 30 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.313 30 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.313 30 G C 0.657 175.544 174.900 -0.021 0.000 1.217 30 G CA 0.815 45.900 45.100 -0.025 0.000 0.994 30 G HN 0.461 nan 8.290 nan 0.000 0.549 31 N N 2.751 121.440 118.700 -0.019 0.000 2.463 31 N HA 0.234 4.974 4.740 -0.000 0.000 0.181 31 N C 1.804 177.315 175.510 0.002 0.000 1.078 31 N CA 2.030 55.073 53.050 -0.010 0.000 0.902 31 N CB 0.251 38.733 38.487 -0.010 0.000 0.970 31 N HN 1.992 nan 8.380 nan 0.000 0.451 32 G N 0.711 109.517 108.800 0.010 0.000 2.144 32 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 32 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 32 G C 0.901 175.829 174.900 0.047 0.000 0.988 32 G CA 0.084 45.196 45.100 0.020 0.000 0.659 32 G HN 0.258 nan 8.290 nan 0.000 0.522 33 N N 0.805 119.541 118.700 0.060 0.000 2.084 33 N HA -0.077 4.663 4.740 -0.000 0.000 0.190 33 N C 1.400 177.005 175.510 0.159 0.000 1.030 33 N CA 1.585 54.695 53.050 0.099 0.000 0.849 33 N CB -0.189 38.350 38.487 0.088 0.000 1.012 33 N HN 0.382 nan 8.380 nan 0.000 0.423 34 D N 0.237 120.721 120.400 0.139 0.000 2.178 34 D HA -0.043 4.596 4.640 -0.000 0.000 0.202 34 D C 1.727 178.128 176.300 0.168 0.000 0.974 34 D CA 0.913 55.007 54.000 0.157 0.000 0.841 34 D CB -0.324 40.535 40.800 0.098 0.000 0.953 34 D HN 0.304 nan 8.370 nan 0.000 0.478 35 T N 0.417 115.027 114.554 0.095 0.000 2.737 35 T HA -0.054 4.296 4.350 -0.000 0.000 0.265 35 T C 2.111 176.834 174.700 0.038 0.000 1.038 35 T CA 1.331 63.457 62.100 0.044 0.000 1.144 35 T CB -0.287 68.588 68.868 0.010 0.000 0.866 35 T HN 0.159 nan 8.240 nan 0.000 0.434 36 A N 1.499 124.360 122.820 0.068 0.000 1.902 36 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 36 A C 2.032 179.668 177.584 0.088 0.000 1.181 36 A CA 1.429 53.504 52.037 0.062 0.000 0.623 36 A CB -1.057 17.989 19.000 0.075 0.000 0.818 36 A HN 0.462 nan 8.150 nan 0.000 0.443 37 F N 0.653 120.606 119.950 0.005 0.000 2.095 37 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 37 F C 1.839 177.623 175.800 -0.027 0.000 1.104 37 F CA 1.964 59.964 58.000 -0.000 0.000 1.232 37 F CB -0.439 38.545 39.000 -0.025 0.000 0.987 37 F HN 0.140 nan 8.300 nan 0.000 0.475 38 L N -0.079 120.984 121.223 -0.268 0.000 2.141 38 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 38 L C 2.783 179.512 176.870 -0.236 0.000 1.094 38 L CA 1.041 55.675 54.840 -0.345 0.000 0.763 38 L CB -1.027 40.961 42.059 -0.119 0.000 0.908 38 L HN 0.313 nan 8.230 nan 0.000 0.437 39 A N -0.093 122.640 122.820 -0.144 0.000 1.930 39 A HA -0.200 4.119 4.320 -0.000 0.000 0.217 39 A C 2.514 180.031 177.584 -0.112 0.000 1.175 39 A CA 1.848 53.819 52.037 -0.110 0.000 0.627 39 A CB -0.615 18.341 19.000 -0.073 0.000 0.815 39 A HN 0.509 nan 8.150 nan 0.000 0.443 40 S N -0.160 115.469 115.700 -0.118 0.000 2.406 40 S HA 0.005 4.475 4.470 -0.000 0.000 0.228 40 S C 1.787 176.311 174.600 -0.126 0.000 1.020 40 S CA 1.208 59.352 58.200 -0.093 0.000 0.965 40 S CB -0.570 62.600 63.200 -0.049 0.000 0.798 40 S HN 0.440 nan 8.310 nan 0.000 0.488 41 L N 0.489 121.580 121.223 -0.221 0.000 2.240 41 L HA 0.150 4.490 4.340 -0.000 0.000 0.211 41 L C 2.508 179.300 176.870 -0.130 0.000 1.106 41 L CA 0.606 55.322 54.840 -0.207 0.000 0.793 41 L CB -0.252 41.598 42.059 -0.349 0.000 0.927 41 L HN 0.308 nan 8.230 nan 0.000 0.446 42 V N -0.800 119.040 119.914 -0.124 0.000 3.307 42 V HA 0.281 4.401 4.120 -0.000 0.000 0.253 42 V C 1.144 177.200 176.094 -0.064 0.000 1.149 42 V CA 0.827 63.076 62.300 -0.085 0.000 1.112 42 V CB 0.007 31.777 31.823 -0.088 0.000 0.777 42 V HN 0.637 nan 8.190 nan 0.000 0.464 43 G N 0.382 109.142 108.800 -0.065 0.000 2.693 43 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.226 43 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.226 43 G C 0.398 175.269 174.900 -0.048 0.000 1.354 43 G CA 0.453 45.523 45.100 -0.049 0.000 0.873 43 G HN 0.419 nan 8.290 nan 0.000 0.562 44 E N -0.281 119.896 120.200 -0.038 0.000 2.077 44 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 44 E C 1.960 178.536 176.600 -0.039 0.000 0.989 44 E CA 1.780 58.158 56.400 -0.037 0.000 0.800 44 E CB -0.116 29.567 29.700 -0.028 0.000 0.746 44 E HN 0.408 nan 8.360 nan 0.000 0.452 45 N N 0.101 118.782 118.700 -0.033 0.000 2.322 45 N HA 0.097 4.837 4.740 -0.000 0.000 0.194 45 N C 0.037 175.528 175.510 -0.032 0.000 1.126 45 N CA 0.644 53.677 53.050 -0.029 0.000 0.845 45 N CB 0.956 39.432 38.487 -0.018 0.000 0.976 45 N HN 0.125 nan 8.380 nan 0.000 0.475 46 G N 0.306 109.079 108.800 -0.045 0.000 2.511 46 G HA2 0.535 4.495 3.960 -0.000 0.000 0.316 46 G HA3 0.535 4.495 3.960 -0.000 0.000 0.316 46 G C -0.567 174.282 174.900 -0.085 0.000 1.210 46 G CA -0.279 44.791 45.100 -0.051 0.000 0.969 46 G HN 0.069 nan 8.290 nan 0.000 0.492 47 R N -0.576 119.865 120.500 -0.098 0.000 2.538 47 R HA 0.525 4.865 4.340 -0.000 0.000 0.292 47 R C -1.508 174.665 176.300 -0.211 0.000 1.008 47 R CA -0.534 55.447 56.100 -0.198 0.000 0.896 47 R CB 1.676 31.847 30.300 -0.215 0.000 1.187 47 R HN 0.349 nan 8.270 nan 0.000 0.440 48 V N 5.746 125.489 119.914 -0.283 0.000 2.384 48 V HA 0.506 4.626 4.120 -0.000 0.000 0.287 48 V C -0.660 175.232 176.094 -0.337 0.000 1.020 48 V CA -0.602 61.575 62.300 -0.204 0.000 0.850 48 V CB 1.126 32.870 31.823 -0.133 0.000 0.987 48 V HN 0.578 nan 8.190 nan 0.000 0.436 49 F N 2.929 122.841 119.950 -0.063 0.000 2.411 49 F HA 0.693 5.220 4.527 -0.000 0.000 0.355 49 F C 0.988 176.664 175.800 -0.207 0.000 1.117 49 F CA -0.165 57.741 58.000 -0.156 0.000 1.139 49 F CB 1.576 40.545 39.000 -0.052 0.000 1.120 49 F HN 0.556 nan 8.300 nan 0.000 0.493 50 G N 3.234 111.899 108.800 -0.226 0.000 2.452 50 G HA2 0.679 4.639 3.960 -0.000 0.000 0.324 50 G HA3 0.679 4.639 3.960 -0.000 0.000 0.324 50 G C -1.786 172.846 174.900 -0.446 0.000 1.214 50 G CA -0.440 44.543 45.100 -0.195 0.000 0.947 50 G HN 0.383 nan 8.290 nan 0.000 0.478 51 F N 0.611 120.533 119.950 -0.047 0.000 2.556 51 F HA 0.558 5.085 4.527 -0.000 0.000 0.314 51 F C -0.221 175.530 175.800 -0.082 0.000 1.106 51 F CA -0.682 57.269 58.000 -0.081 0.000 0.911 51 F CB 3.072 42.031 39.000 -0.068 0.000 1.190 51 F HN 0.307 nan 8.300 nan 0.000 0.448 52 D N 1.990 122.438 120.400 0.079 0.000 2.663 52 D HA 0.311 4.951 4.640 -0.000 0.000 0.233 52 D C 0.035 176.328 176.300 -0.011 0.000 1.240 52 D CA -0.334 53.672 54.000 0.011 0.000 0.774 52 D CB 2.236 43.032 40.800 -0.007 0.000 1.443 52 D HN 0.570 nan 8.370 nan 0.000 0.441 53 I N -1.338 119.210 120.570 -0.036 0.000 3.883 53 I HA 0.250 4.420 4.170 -0.000 0.000 0.326 53 I C 0.258 176.363 176.117 -0.020 0.000 1.283 53 I CA -0.004 61.279 61.300 -0.030 0.000 1.161 53 I CB 0.209 38.182 38.000 -0.046 0.000 1.012 53 I HN 0.010 nan 8.210 nan 0.000 0.421 54 Q N 1.669 121.456 119.800 -0.022 0.000 2.282 54 Q HA 0.220 4.560 4.340 -0.000 0.000 0.260 54 Q C -0.158 175.831 176.000 -0.019 0.000 0.964 54 Q CA -0.652 55.140 55.803 -0.019 0.000 0.880 54 Q CB 2.343 31.068 28.738 -0.022 0.000 1.286 54 Q HN 0.163 nan 8.270 nan 0.000 0.445 55 D N 1.488 121.878 120.400 -0.016 0.000 2.183 55 D HA -0.142 4.498 4.640 -0.000 0.000 0.203 55 D C 1.446 177.735 176.300 -0.018 0.000 0.969 55 D CA 1.204 55.194 54.000 -0.016 0.000 0.842 55 D CB 0.338 41.131 40.800 -0.011 0.000 0.957 55 D HN 0.471 nan 8.370 nan 0.000 0.484 56 K N 0.889 121.278 120.400 -0.018 0.000 2.057 56 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 56 K C 1.967 178.554 176.600 -0.022 0.000 1.049 56 K CA 1.214 57.489 56.287 -0.019 0.000 0.931 56 K CB 0.058 32.545 32.500 -0.021 0.000 0.714 56 K HN -0.024 nan 8.250 nan 0.000 0.440 57 A N 1.253 124.058 122.820 -0.025 0.000 1.929 57 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 57 A C 1.988 179.556 177.584 -0.027 0.000 1.176 57 A CA 0.897 52.919 52.037 -0.026 0.000 0.628 57 A CB -0.324 18.660 19.000 -0.026 0.000 0.816 57 A HN 0.259 nan 8.150 nan 0.000 0.444 58 I N 0.026 120.578 120.570 -0.030 0.000 2.252 58 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 58 I C 2.891 178.987 176.117 -0.034 0.000 1.102 58 I CA 1.453 62.731 61.300 -0.038 0.000 1.385 58 I CB -1.495 36.479 38.000 -0.043 0.000 1.064 58 I HN 0.364 nan 8.210 nan 0.000 0.414 59 A N 1.133 123.937 122.820 -0.026 0.000 1.898 59 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 59 A C 2.070 179.642 177.584 -0.020 0.000 1.181 59 A CA 1.673 53.697 52.037 -0.022 0.000 0.620 59 A CB -0.635 18.354 19.000 -0.018 0.000 0.819 59 A HN 0.381 nan 8.150 nan 0.000 0.442 60 N N -0.189 118.500 118.700 -0.019 0.000 2.188 60 N HA -0.087 4.653 4.740 -0.000 0.000 0.184 60 N C 1.664 177.166 175.510 -0.014 0.000 1.018 60 N CA 1.882 54.923 53.050 -0.015 0.000 0.858 60 N CB -0.704 37.774 38.487 -0.015 0.000 0.989 60 N HN 0.498 nan 8.380 nan 0.000 0.426 61 T N -0.085 114.457 114.554 -0.019 0.000 2.857 61 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 61 T C 1.841 176.526 174.700 -0.025 0.000 1.048 61 T CA 1.417 63.505 62.100 -0.020 0.000 1.139 61 T CB -0.453 68.399 68.868 -0.027 0.000 0.874 61 T HN 0.290 nan 8.240 nan 0.000 0.455 62 T N 1.918 116.454 114.554 -0.030 0.000 2.746 62 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 62 T C 1.936 176.622 174.700 -0.024 0.000 1.039 62 T CA 1.182 63.263 62.100 -0.032 0.000 1.142 62 T CB -0.148 68.701 68.868 -0.033 0.000 0.866 62 T HN 0.381 nan 8.240 nan 0.000 0.444 63 K N 1.039 121.428 120.400 -0.018 0.000 2.026 63 K HA -0.133 4.186 4.320 -0.000 0.000 0.208 63 K C 2.415 179.009 176.600 -0.009 0.000 1.048 63 K CA 1.085 57.364 56.287 -0.013 0.000 0.929 63 K CB -0.018 32.476 32.500 -0.010 0.000 0.713 63 K HN 0.035 nan 8.250 nan 0.000 0.439 64 K N 0.796 121.191 120.400 -0.007 0.000 2.001 64 K HA -0.160 4.160 4.320 -0.000 0.000 0.214 64 K C 2.198 178.797 176.600 -0.003 0.000 1.050 64 K CA 1.590 57.877 56.287 -0.001 0.000 0.934 64 K CB -0.396 32.106 32.500 0.004 0.000 0.718 64 K HN 0.228 nan 8.250 nan 0.000 0.443 65 L N 0.477 121.693 121.223 -0.011 0.000 2.141 65 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 65 L C 2.363 179.221 176.870 -0.019 0.000 1.094 65 L CA 1.110 55.940 54.840 -0.017 0.000 0.763 65 L CB -0.502 41.539 42.059 -0.030 0.000 0.908 65 L HN 0.171 nan 8.230 nan 0.000 0.437 66 T N -1.297 113.246 114.554 -0.019 0.000 2.857 66 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 66 T C 1.328 176.021 174.700 -0.012 0.000 1.048 66 T CA 1.256 63.345 62.100 -0.018 0.000 1.139 66 T CB -0.208 68.649 68.868 -0.018 0.000 0.874 66 T HN 0.265 nan 8.240 nan 0.000 0.455 67 D N 1.276 121.671 120.400 -0.008 0.000 2.264 67 D HA 0.024 4.664 4.640 -0.000 0.000 0.208 67 D C 1.493 177.792 176.300 -0.002 0.000 0.966 67 D CA 0.663 54.660 54.000 -0.004 0.000 0.864 67 D CB -0.170 40.629 40.800 -0.001 0.000 0.933 67 D HN 0.374 nan 8.370 nan 0.000 0.499 68 L N -0.548 120.674 121.223 -0.002 0.000 2.667 68 L HA 0.211 4.551 4.340 -0.000 0.000 0.232 68 L C 0.064 176.930 176.870 -0.006 0.000 1.138 68 L CA -0.320 54.520 54.840 0.000 0.000 0.921 68 L CB -0.442 41.622 42.059 0.007 0.000 1.180 68 L HN -0.138 nan 8.230 nan 0.000 0.487 69 N N 0.839 119.533 118.700 -0.011 0.000 2.725 69 N HA -0.211 4.529 4.740 -0.000 0.000 0.251 69 N C 0.257 175.754 175.510 -0.023 0.000 1.031 69 N CA 0.506 53.546 53.050 -0.016 0.000 0.720 69 N CB -0.839 37.639 38.487 -0.014 0.000 0.930 69 N HN 0.355 nan 8.380 nan 0.000 0.543 70 L N -1.015 120.192 121.223 -0.026 0.000 2.966 70 L HA 0.313 4.653 4.340 -0.000 0.000 0.262 70 L C 1.610 178.451 176.870 -0.049 0.000 1.165 70 L CA -0.292 54.526 54.840 -0.036 0.000 0.978 70 L CB 0.141 42.182 42.059 -0.030 0.000 1.337 70 L HN 0.260 nan 8.230 nan 0.000 0.563 71 I N 0.401 120.944 120.570 -0.045 0.000 2.614 71 I HA -0.235 3.935 4.170 -0.000 0.000 0.258 71 I C 1.908 177.985 176.117 -0.067 0.000 1.189 71 I CA 1.533 62.800 61.300 -0.055 0.000 1.462 71 I CB -0.101 37.872 38.000 -0.045 0.000 1.092 71 I HN 0.223 nan 8.210 nan 0.000 0.442 72 D N 0.782 121.146 120.400 -0.061 0.000 2.178 72 D HA -0.149 4.491 4.640 -0.000 0.000 0.202 72 D C 1.885 178.133 176.300 -0.086 0.000 0.974 72 D CA 1.030 54.991 54.000 -0.064 0.000 0.841 72 D CB -0.003 40.767 40.800 -0.050 0.000 0.953 72 D HN 0.540 nan 8.370 nan 0.000 0.478 73 R N 0.323 120.766 120.500 -0.096 0.000 2.334 73 R HA 0.135 4.475 4.340 -0.000 0.000 0.216 73 R C 0.112 176.306 176.300 -0.178 0.000 0.905 73 R CA 0.041 56.067 56.100 -0.124 0.000 1.064 73 R CB 0.322 30.560 30.300 -0.103 0.000 1.046 73 R HN -0.121 nan 8.270 nan 0.000 0.508 74 V N 1.891 121.704 119.914 -0.167 0.000 2.417 74 V HA 0.253 4.373 4.120 -0.000 0.000 0.291 74 V C -0.236 175.723 176.094 -0.226 0.000 1.024 74 V CA -0.605 61.574 62.300 -0.203 0.000 0.861 74 V CB 1.793 33.532 31.823 -0.141 0.000 0.985 74 V HN 0.105 nan 8.190 nan 0.000 0.436 75 T N 6.696 121.053 114.554 -0.327 0.000 2.832 75 T HA 0.504 4.854 4.350 -0.000 0.000 0.313 75 T C -0.113 174.446 174.700 -0.235 0.000 1.035 75 T CA -0.211 61.729 62.100 -0.267 0.000 0.950 75 T CB 0.097 68.773 68.868 -0.320 0.000 0.984 75 T HN 0.353 nan 8.240 nan 0.000 0.486 76 L N 4.521 125.628 121.223 -0.193 0.000 2.319 76 L HA 0.515 4.855 4.340 -0.000 0.000 0.280 76 L C -0.123 176.597 176.870 -0.249 0.000 1.099 76 L CA -0.490 54.221 54.840 -0.216 0.000 0.828 76 L CB 0.595 42.569 42.059 -0.143 0.000 1.150 76 L HN 0.517 nan 8.230 nan 0.000 0.442 77 I N 4.231 124.565 120.570 -0.393 0.000 2.418 77 I HA 0.214 4.384 4.170 -0.000 0.000 0.287 77 I C 0.196 176.158 176.117 -0.258 0.000 1.008 77 I CA -0.450 60.589 61.300 -0.434 0.000 1.104 77 I CB 1.820 39.282 38.000 -0.897 0.000 1.264 77 I HN 0.484 nan 8.210 nan 0.000 0.438 78 K N 5.275 125.594 120.400 -0.134 0.000 2.307 78 K HA 0.210 4.530 4.320 -0.000 0.000 0.240 78 K C -1.159 175.439 176.600 -0.004 0.000 1.214 78 K CA 0.163 56.419 56.287 -0.051 0.000 1.149 78 K CB -0.033 32.450 32.500 -0.029 0.000 1.668 78 K HN 0.539 nan 8.250 nan 0.000 0.314 79 D N 0.067 120.486 120.400 0.031 0.000 2.626 79 D HA 0.376 5.016 4.640 -0.000 0.000 0.278 79 D C -0.717 175.644 176.300 0.101 0.000 1.211 79 D CA -0.368 53.690 54.000 0.095 0.000 0.903 79 D CB 1.578 42.478 40.800 0.168 0.000 1.408 79 D HN 0.319 nan 8.370 nan 0.000 0.454 80 G N -0.702 108.120 108.800 0.036 0.000 2.483 80 G HA2 0.185 4.145 3.960 -0.000 0.000 0.248 80 G HA3 0.185 4.145 3.960 -0.000 0.000 0.248 80 G C 1.004 175.821 174.900 -0.138 0.000 1.248 80 G CA -0.098 44.948 45.100 -0.090 0.000 0.838 80 G HN 0.679 nan 8.290 nan 0.000 0.566 81 H N 0.060 119.013 119.070 -0.196 0.000 2.521 81 H HA -0.123 4.433 4.556 -0.000 0.000 0.286 81 H C 1.944 177.097 175.328 -0.292 0.000 1.034 81 H CA 0.918 56.685 56.048 -0.468 0.000 1.278 81 H CB 0.151 29.741 29.762 -0.286 0.000 1.386 81 H HN 0.615 nan 8.280 nan 0.000 0.567 82 Q N 1.758 121.652 119.800 0.156 0.000 2.364 82 Q HA -0.106 4.234 4.340 -0.000 0.000 0.209 82 Q C 0.293 176.290 176.000 -0.004 0.000 0.977 82 Q CA 0.869 56.708 55.803 0.061 0.000 0.885 82 Q CB -0.294 28.485 28.738 0.069 0.000 0.941 82 Q HN 0.476 nan 8.270 nan 0.000 0.464 83 N N 1.030 119.724 118.700 -0.010 0.000 2.273 83 N HA 0.124 4.864 4.740 -0.000 0.000 0.231 83 N C 1.406 176.978 175.510 0.103 0.000 1.134 83 N CA 0.288 53.375 53.050 0.061 0.000 0.856 83 N CB 0.190 38.777 38.487 0.167 0.000 1.068 83 N HN 0.514 nan 8.380 nan 0.000 0.510 84 M N -0.203 119.322 119.600 -0.125 0.000 2.279 84 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 84 M C 1.047 177.392 176.300 0.076 0.000 1.062 84 M CA 1.541 56.744 55.300 -0.161 0.000 1.099 84 M CB -0.305 32.003 32.600 -0.486 0.000 1.394 84 M HN -0.167 nan 8.290 nan 0.000 0.426 85 D N 0.964 121.373 120.400 0.015 0.000 2.310 85 D HA -0.151 4.489 4.640 -0.000 0.000 0.212 85 D C 1.346 177.631 176.300 -0.026 0.000 0.965 85 D CA 1.095 55.091 54.000 -0.006 0.000 0.879 85 D CB -0.524 40.266 40.800 -0.016 0.000 0.921 85 D HN 0.540 nan 8.370 nan 0.000 0.510 86 K N -0.918 119.459 120.400 -0.038 0.000 2.366 86 K HA -0.030 4.290 4.320 -0.000 0.000 0.198 86 K C 0.834 177.220 176.600 -0.356 0.000 1.044 86 K CA 0.656 56.801 56.287 -0.236 0.000 0.973 86 K CB 0.038 32.303 32.500 -0.393 0.000 0.767 86 K HN 0.268 nan 8.250 nan 0.000 0.475 87 Y N -0.526 119.763 120.300 -0.019 0.000 2.426 87 Y HA 0.315 4.865 4.550 -0.000 0.000 0.249 87 Y C 0.334 176.075 175.900 -0.265 0.000 1.103 87 Y CA -0.490 57.574 58.100 -0.059 0.000 1.256 87 Y CB 0.880 39.357 38.460 0.029 0.000 1.208 87 Y HN -0.177 nan 8.280 nan 0.000 0.519 88 I N 0.978 121.461 120.570 -0.146 0.000 2.498 88 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 88 I C -0.450 175.607 176.117 -0.099 0.000 1.032 88 I CA -0.495 60.632 61.300 -0.289 0.000 1.073 88 I CB 2.007 39.757 38.000 -0.416 0.000 1.251 88 I HN 0.007 nan 8.210 nan 0.000 0.426 89 D N 2.370 122.743 120.400 -0.045 0.000 2.480 89 D HA 0.039 4.679 4.640 -0.000 0.000 0.243 89 D C 0.569 176.880 176.300 0.019 0.000 1.120 89 D CA 0.082 54.079 54.000 -0.007 0.000 0.835 89 D CB -0.098 40.703 40.800 0.003 0.000 1.204 89 D HN 0.504 nan 8.370 nan 0.000 0.513 90 C N 0.838 120.162 119.300 0.040 0.000 2.520 90 C HA 0.739 5.199 4.460 -0.000 0.000 0.376 90 C C -2.256 172.769 174.990 0.059 0.000 1.268 90 C CA -1.650 57.404 59.018 0.060 0.000 2.414 90 C CB 0.687 28.483 27.740 0.094 0.000 2.521 90 C HN -0.007 nan 8.230 nan 0.000 0.618 91 P HA 0.315 nan 4.420 nan 0.000 0.268 91 P C -0.083 177.266 177.300 0.082 0.000 1.205 91 P CA 0.066 63.204 63.100 0.064 0.000 0.771 91 P CB 0.394 32.129 31.700 0.057 0.000 0.858 92 V N 0.516 120.482 119.914 0.086 0.000 2.630 92 V HA 0.497 4.617 4.120 -0.000 0.000 0.305 92 V C 1.162 177.312 176.094 0.093 0.000 1.046 92 V CA -0.570 61.790 62.300 0.101 0.000 0.934 92 V CB 2.038 33.926 31.823 0.110 0.000 1.003 92 V HN 0.205 nan 8.190 nan 0.000 0.451 93 K N 2.735 123.193 120.400 0.096 0.000 2.067 93 K HA 0.511 4.831 4.320 -0.000 0.000 0.203 93 K C 0.574 177.227 176.600 0.089 0.000 1.048 93 K CA 1.454 57.803 56.287 0.103 0.000 0.954 93 K CB -0.056 32.509 32.500 0.108 0.000 0.737 93 K HN 1.212 nan 8.250 nan 0.000 0.444 94 A N -0.376 122.490 122.820 0.077 0.000 2.515 94 A HA 0.654 4.973 4.320 -0.000 0.000 0.298 94 A C -1.578 176.035 177.584 0.048 0.000 1.059 94 A CA -0.752 51.317 52.037 0.054 0.000 0.698 94 A CB 1.944 20.982 19.000 0.064 0.000 1.289 94 A HN -0.102 nan 8.150 nan 0.000 0.404 95 V N 2.044 121.977 119.914 0.031 0.000 2.577 95 V HA 0.526 4.646 4.120 -0.000 0.000 0.303 95 V C -0.370 175.706 176.094 -0.030 0.000 1.042 95 V CA -0.245 62.043 62.300 -0.020 0.000 0.872 95 V CB 1.617 33.430 31.823 -0.017 0.000 0.998 95 V HN 0.914 nan 8.190 nan 0.000 0.423 96 M N 5.003 124.542 119.600 -0.101 0.000 2.167 96 M HA 0.587 5.067 4.480 -0.000 0.000 0.333 96 M C -1.424 174.777 176.300 -0.166 0.000 1.030 96 M CA -0.087 55.193 55.300 -0.034 0.000 0.963 96 M CB 1.538 34.156 32.600 0.030 0.000 1.589 96 M HN 0.481 nan 8.290 nan 0.000 0.431 97 F N 2.052 122.023 119.950 0.035 0.000 2.443 97 F HA 0.415 4.942 4.527 -0.000 0.000 0.335 97 F C 0.521 176.367 175.800 0.076 0.000 1.104 97 F CA -0.560 57.460 58.000 0.033 0.000 1.013 97 F CB 1.255 40.238 39.000 -0.029 0.000 1.136 97 F HN 0.498 nan 8.300 nan 0.000 0.470 98 N N 4.812 123.678 118.700 0.277 0.000 2.664 98 N HA 0.296 5.036 4.740 -0.000 0.000 0.257 98 N C -1.567 174.081 175.510 0.230 0.000 1.108 98 N CA -0.195 53.005 53.050 0.250 0.000 0.822 98 N CB 0.910 39.498 38.487 0.169 0.000 1.199 98 N HN 0.548 nan 8.380 nan 0.000 0.529 99 L N 2.519 123.913 121.223 0.285 0.000 2.319 99 L HA 0.590 4.930 4.340 -0.000 0.000 0.280 99 L C 1.247 178.233 176.870 0.192 0.000 1.099 99 L CA -0.082 54.896 54.840 0.231 0.000 0.828 99 L CB 1.005 43.181 42.059 0.195 0.000 1.150 99 L HN 0.670 nan 8.230 nan 0.000 0.442 100 G N 2.030 110.886 108.800 0.093 0.000 2.288 100 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.227 100 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.227 100 G C -1.106 173.792 174.900 -0.003 0.000 1.339 100 G CA -0.266 44.865 45.100 0.051 0.000 1.057 100 G HN 0.500 nan 8.290 nan 0.000 0.470 101 Y N -0.733 119.562 120.300 -0.008 0.000 2.576 101 Y HA 0.869 5.419 4.550 -0.000 0.000 0.406 101 Y C 0.208 176.067 175.900 -0.067 0.000 1.381 101 Y CA -1.104 56.990 58.100 -0.010 0.000 1.763 101 Y CB 0.183 38.675 38.460 0.053 0.000 1.736 101 Y HN 0.869 nan 8.280 nan 0.000 0.634 102 L N 2.314 123.607 121.223 0.117 0.000 2.441 102 L HA 0.566 4.906 4.340 -0.000 0.000 0.270 102 L C -3.013 173.833 176.870 -0.041 0.000 0.973 102 L CA -2.468 52.345 54.840 -0.045 0.000 0.842 102 L CB 1.811 43.824 42.059 -0.077 0.000 1.239 102 L HN 0.474 nan 8.230 nan 0.000 0.406 103 P HA 0.198 nan 4.420 nan 0.000 0.275 103 P C -0.136 177.155 177.300 -0.014 0.000 1.227 103 P CA 0.231 63.388 63.100 0.095 0.000 0.781 103 P CB 1.052 32.827 31.700 0.125 0.000 0.906 104 S N 0.443 116.154 115.700 0.017 0.000 3.581 104 S HA -0.134 4.336 4.470 -0.000 0.000 0.354 104 S C 0.825 175.397 174.600 -0.047 0.000 1.059 104 S CA 1.195 59.402 58.200 0.011 0.000 1.060 104 S CB -1.786 61.428 63.200 0.024 0.000 0.908 104 S HN 0.989 nan 8.310 nan 0.000 0.475 105 G N 0.156 108.870 108.800 -0.143 0.000 3.409 105 G HA2 0.450 4.410 3.960 -0.000 0.000 0.168 105 G HA3 0.450 4.410 3.960 -0.000 0.000 0.168 105 G C -1.446 173.360 174.900 -0.157 0.000 1.403 105 G CA 0.207 45.233 45.100 -0.123 0.000 1.195 105 G HN 0.355 nan 8.290 nan 0.000 0.751 106 D N -0.385 119.897 120.400 -0.195 0.000 2.542 106 D HA 0.446 5.086 4.640 -0.000 0.000 0.252 106 D C -0.136 176.077 176.300 -0.145 0.000 1.222 106 D CA -0.349 53.577 54.000 -0.123 0.000 0.895 106 D CB 1.744 42.519 40.800 -0.042 0.000 1.207 106 D HN 0.350 nan 8.370 nan 0.000 0.558 107 H N 0.373 119.465 119.070 0.036 0.000 2.525 107 H HA -0.023 4.533 4.556 -0.000 0.000 0.275 107 H C 2.120 177.468 175.328 0.034 0.000 0.984 107 H CA 1.059 57.125 56.048 0.029 0.000 1.264 107 H CB 0.659 30.384 29.762 -0.062 0.000 1.432 107 H HN 0.315 nan 8.280 nan 0.000 0.549 108 S N 0.449 116.224 115.700 0.125 0.000 2.406 108 S HA -0.046 4.424 4.470 -0.000 0.000 0.228 108 S C 1.056 175.700 174.600 0.074 0.000 1.020 108 S CA 0.184 58.434 58.200 0.084 0.000 0.965 108 S CB 0.053 63.288 63.200 0.058 0.000 0.798 108 S HN 0.270 nan 8.310 nan 0.000 0.488 109 I N 3.039 123.647 120.570 0.064 0.000 2.315 109 I HA 0.461 4.631 4.170 -0.000 0.000 0.291 109 I C -0.665 175.492 176.117 0.067 0.000 1.006 109 I CA -0.038 61.293 61.300 0.051 0.000 1.265 109 I CB 1.018 39.034 38.000 0.027 0.000 1.387 109 I HN 0.515 nan 8.210 nan 0.000 0.475 110 S N 3.929 119.673 115.700 0.073 0.000 2.688 110 S HA 0.489 4.959 4.470 -0.000 0.000 0.275 110 S C -0.295 174.352 174.600 0.078 0.000 1.175 110 S CA -0.808 57.447 58.200 0.091 0.000 0.818 110 S CB 1.244 64.533 63.200 0.148 0.000 1.157 110 S HN 0.687 nan 8.310 nan 0.000 0.482 111 T N 0.170 114.783 114.554 0.098 0.000 2.930 111 T HA 0.450 4.800 4.350 -0.000 0.000 0.306 111 T C -0.166 174.593 174.700 0.099 0.000 1.045 111 T CA -0.432 61.739 62.100 0.118 0.000 1.134 111 T CB -0.155 68.822 68.868 0.182 0.000 0.961 111 T HN 0.653 nan 8.240 nan 0.000 0.545 112 R N 3.203 123.754 120.500 0.086 0.000 2.604 112 R HA 0.340 4.680 4.340 -0.000 0.000 0.287 112 R C -1.876 174.439 176.300 0.025 0.000 0.970 112 R CA -2.388 53.743 56.100 0.051 0.000 0.946 112 R CB 1.299 31.620 30.300 0.035 0.000 1.127 112 R HN 0.368 nan 8.270 nan 0.000 0.473 113 P HA -0.160 nan 4.420 nan 0.000 0.215 113 P C 0.301 177.543 177.300 -0.096 0.000 1.153 113 P CA 1.293 64.362 63.100 -0.052 0.000 0.853 113 P CB 0.362 32.035 31.700 -0.045 0.000 0.788 114 E N -0.694 119.462 120.200 -0.073 0.000 2.077 114 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 114 E C 2.042 178.582 176.600 -0.100 0.000 0.989 114 E CA 2.108 58.450 56.400 -0.097 0.000 0.800 114 E CB -1.447 28.217 29.700 -0.059 0.000 0.746 114 E HN 0.400 nan 8.360 nan 0.000 0.452 115 T N -2.393 112.139 114.554 -0.037 0.000 2.942 115 T HA -0.045 4.305 4.350 -0.000 0.000 0.265 115 T C 2.002 176.711 174.700 0.014 0.000 1.062 115 T CA 1.339 63.448 62.100 0.016 0.000 1.139 115 T CB -0.580 68.335 68.868 0.079 0.000 0.883 115 T HN -0.005 nan 8.240 nan 0.000 0.468 116 T N 2.282 116.818 114.554 -0.031 0.000 2.708 116 T HA 0.114 4.464 4.350 -0.000 0.000 0.266 116 T C 1.906 176.391 174.700 -0.358 0.000 1.037 116 T CA 1.224 63.208 62.100 -0.194 0.000 1.146 116 T CB -0.448 68.319 68.868 -0.168 0.000 0.865 116 T HN 0.355 nan 8.240 nan 0.000 0.435 117 I N 0.827 121.172 120.570 -0.374 0.000 2.286 117 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 117 I C 2.882 178.674 176.117 -0.541 0.000 1.115 117 I CA 1.243 62.159 61.300 -0.641 0.000 1.392 117 I CB -0.362 37.150 38.000 -0.814 0.000 1.065 117 I HN 0.295 nan 8.210 nan 0.000 0.418 118 Q N 0.490 120.094 119.800 -0.326 0.000 2.002 118 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 118 Q C 2.497 178.409 176.000 -0.147 0.000 0.988 118 Q CA 2.077 57.760 55.803 -0.199 0.000 0.843 118 Q CB -0.329 28.343 28.738 -0.109 0.000 0.908 118 Q HN 0.598 nan 8.270 nan 0.000 0.420 119 A N 0.753 123.499 122.820 -0.123 0.000 1.917 119 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 119 A C 2.075 179.646 177.584 -0.021 0.000 1.182 119 A CA 1.300 53.302 52.037 -0.057 0.000 0.633 119 A CB -0.778 18.156 19.000 -0.110 0.000 0.819 119 A HN 0.329 nan 8.150 nan 0.000 0.448 120 L N -0.652 120.440 121.223 -0.219 0.000 2.046 120 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 120 L C 2.864 179.695 176.870 -0.066 0.000 1.077 120 L CA 1.486 56.199 54.840 -0.212 0.000 0.747 120 L CB -0.334 41.544 42.059 -0.301 0.000 0.896 120 L HN 0.336 nan 8.230 nan 0.000 0.432 121 S N -0.672 114.987 115.700 -0.069 0.000 2.383 121 S HA -0.119 4.351 4.470 -0.000 0.000 0.227 121 S C 1.954 176.551 174.600 -0.005 0.000 1.026 121 S CA 0.933 59.125 58.200 -0.012 0.000 0.981 121 S CB -0.034 63.152 63.200 -0.023 0.000 0.818 121 S HN 0.265 nan 8.310 nan 0.000 0.472 122 K N 2.020 122.411 120.400 -0.015 0.000 2.057 122 K HA 0.140 4.460 4.320 -0.000 0.000 0.206 122 K C 2.275 178.889 176.600 0.023 0.000 1.050 122 K CA 1.262 57.549 56.287 -0.001 0.000 0.935 122 K CB -1.006 31.482 32.500 -0.021 0.000 0.715 122 K HN 0.347 nan 8.250 nan 0.000 0.439 123 A N 1.126 123.976 122.820 0.049 0.000 1.933 123 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 123 A C 2.277 179.908 177.584 0.079 0.000 1.175 123 A CA 1.607 53.695 52.037 0.085 0.000 0.628 123 A CB -0.428 18.693 19.000 0.201 0.000 0.814 123 A HN 0.217 nan 8.150 nan 0.000 0.444 124 M N -1.108 118.516 119.600 0.041 0.000 2.229 124 M HA -0.143 4.337 4.480 -0.000 0.000 0.264 124 M C 1.975 178.378 176.300 0.171 0.000 1.063 124 M CA 1.469 56.799 55.300 0.051 0.000 1.114 124 M CB -0.248 32.222 32.600 -0.217 0.000 1.387 124 M HN 0.509 nan 8.290 nan 0.000 0.420 125 E N 0.303 120.568 120.200 0.108 0.000 2.072 125 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 125 E C 1.855 178.508 176.600 0.088 0.000 0.982 125 E CA 0.963 57.425 56.400 0.104 0.000 0.803 125 E CB -0.022 29.716 29.700 0.063 0.000 0.755 125 E HN 0.443 nan 8.360 nan 0.000 0.453 126 L N 0.995 122.261 121.223 0.071 0.000 2.376 126 L HA -0.014 4.326 4.340 -0.000 0.000 0.219 126 L C 0.764 177.679 176.870 0.076 0.000 1.133 126 L CA 0.011 54.886 54.840 0.059 0.000 0.816 126 L CB -0.040 42.043 42.059 0.040 0.000 0.933 126 L HN 0.124 nan 8.230 nan 0.000 0.449 127 L N 0.393 121.677 121.223 0.101 0.000 2.453 127 L HA 0.043 4.383 4.340 -0.000 0.000 0.272 127 L C 0.283 177.207 176.870 0.090 0.000 1.182 127 L CA -0.007 54.897 54.840 0.106 0.000 0.858 127 L CB 1.324 43.471 42.059 0.147 0.000 1.120 127 L HN -0.158 nan 8.230 nan 0.000 0.474 128 V N 3.702 123.664 119.914 0.080 0.000 2.924 128 V HA 0.082 4.202 4.120 -0.000 0.000 0.305 128 V C 0.593 176.724 176.094 0.062 0.000 1.073 128 V CA -0.522 61.818 62.300 0.066 0.000 1.098 128 V CB 1.750 33.614 31.823 0.069 0.000 1.000 128 V HN 0.939 nan 8.190 nan 0.000 0.484 129 T N 2.901 117.478 114.554 0.038 0.000 2.902 129 T HA 0.410 4.760 4.350 -0.000 0.000 0.301 129 T C 1.069 175.810 174.700 0.068 0.000 1.012 129 T CA 0.247 62.360 62.100 0.023 0.000 1.151 129 T CB 0.551 69.416 68.868 -0.004 0.000 0.946 129 T HN 2.116 nan 8.240 nan 0.000 0.542 130 G N 1.880 110.736 108.800 0.094 0.000 2.136 130 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.242 130 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.242 130 G C 0.356 175.429 174.900 0.288 0.000 0.989 130 G CA -0.191 45.029 45.100 0.200 0.000 0.682 130 G HN 1.267 nan 8.290 nan 0.000 0.522 131 G N -0.949 107.943 108.800 0.154 0.000 2.502 131 G HA2 0.715 4.675 3.960 -0.000 0.000 0.305 131 G HA3 0.715 4.675 3.960 -0.000 0.000 0.305 131 G C -0.540 174.310 174.900 -0.084 0.000 1.190 131 G CA -0.377 44.781 45.100 0.097 0.000 0.933 131 G HN 0.960 nan 8.290 nan 0.000 0.503 132 I N -0.465 119.989 120.570 -0.192 0.000 2.647 132 I HA 0.560 4.730 4.170 -0.000 0.000 0.295 132 I C -0.912 175.132 176.117 -0.122 0.000 1.078 132 I CA -0.955 60.139 61.300 -0.343 0.000 1.048 132 I CB 2.028 39.511 38.000 -0.862 0.000 1.239 132 I HN 0.333 nan 8.210 nan 0.000 0.421 133 I N 5.820 126.342 120.570 -0.080 0.000 2.433 133 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 133 I C -0.394 175.714 176.117 -0.015 0.000 1.001 133 I CA -0.477 60.834 61.300 0.018 0.000 1.119 133 I CB 2.049 40.095 38.000 0.077 0.000 1.289 133 I HN 0.575 nan 8.210 nan 0.000 0.438 134 T N 3.248 117.832 114.554 0.049 0.000 2.797 134 T HA 0.722 5.072 4.350 -0.000 0.000 0.279 134 T C -0.625 174.151 174.700 0.127 0.000 0.991 134 T CA -0.706 61.412 62.100 0.030 0.000 0.979 134 T CB 1.564 70.459 68.868 0.045 0.000 0.943 134 T HN 0.212 nan 8.240 nan 0.000 0.444 135 V N 3.660 123.613 119.914 0.065 0.000 2.376 135 V HA 0.417 4.537 4.120 -0.000 0.000 0.287 135 V C -0.132 175.998 176.094 0.059 0.000 1.015 135 V CA -0.955 61.400 62.300 0.092 0.000 0.834 135 V CB 1.488 33.289 31.823 -0.037 0.000 1.001 135 V HN 0.896 nan 8.190 nan 0.000 0.428 136 V N 6.499 126.481 119.914 0.113 0.000 2.364 136 V HA 0.424 4.544 4.120 -0.000 0.000 0.272 136 V C 0.073 176.212 176.094 0.075 0.000 1.036 136 V CA -0.196 62.139 62.300 0.059 0.000 0.880 136 V CB 1.196 33.075 31.823 0.094 0.000 0.991 136 V HN 0.694 nan 8.190 nan 0.000 0.460 137 I N 6.016 126.588 120.570 0.002 0.000 2.312 137 I HA 0.372 4.542 4.170 -0.000 0.000 0.290 137 I C -0.665 175.514 176.117 0.103 0.000 1.008 137 I CA -0.330 61.024 61.300 0.089 0.000 1.226 137 I CB 0.602 38.627 38.000 0.042 0.000 1.371 137 I HN 0.485 nan 8.210 nan 0.000 0.468 138 Y N 6.459 126.883 120.300 0.206 0.000 2.323 138 Y HA 0.462 5.012 4.550 -0.000 0.000 0.331 138 Y C -0.085 176.011 175.900 0.327 0.000 1.092 138 Y CA -0.595 57.636 58.100 0.219 0.000 1.150 138 Y CB 1.025 39.566 38.460 0.135 0.000 1.200 138 Y HN 0.438 nan 8.280 nan 0.000 0.472 139 Y N -0.962 119.497 120.300 0.265 0.000 2.693 139 Y HA 0.927 5.477 4.550 -0.000 0.000 0.331 139 Y C 0.043 176.086 175.900 0.239 0.000 1.092 139 Y CA -2.838 55.399 58.100 0.227 0.000 1.131 139 Y CB 1.157 39.720 38.460 0.172 0.000 1.318 139 Y HN 0.774 nan 8.280 nan 0.000 0.510 140 G N -1.095 107.917 108.800 0.353 0.000 3.444 140 G HA2 0.465 4.425 3.960 -0.000 0.000 0.685 140 G HA3 0.465 4.425 3.960 -0.000 0.000 0.685 140 G C -0.228 174.786 174.900 0.190 0.000 1.145 140 G CA -0.293 44.927 45.100 0.201 0.000 0.973 140 G HN 1.808 nan 8.290 nan 0.000 0.525 141 G N 1.790 110.683 108.800 0.155 0.000 5.432 141 G HA2 0.486 4.446 3.960 -0.000 0.000 0.221 141 G HA3 0.486 4.446 3.960 -0.000 0.000 0.221 141 G C 0.718 175.692 174.900 0.123 0.000 0.809 141 G CA 0.931 46.154 45.100 0.206 0.000 0.700 141 G HN 0.798 nan 8.290 nan 0.000 0.367 142 D N 0.882 121.329 120.400 0.078 0.000 2.569 142 D HA -0.331 4.308 4.640 -0.000 0.000 0.191 142 D C 1.776 178.134 176.300 0.098 0.000 1.042 142 D CA 2.347 56.389 54.000 0.070 0.000 0.873 142 D CB -0.164 40.669 40.800 0.054 0.000 0.946 142 D HN 0.572 nan 8.370 nan 0.000 0.467 143 T N -3.863 110.769 114.554 0.128 0.000 3.259 143 T HA 0.278 4.628 4.350 -0.000 0.000 0.287 143 T C 1.602 176.401 174.700 0.166 0.000 0.874 143 T CA 0.667 62.846 62.100 0.132 0.000 0.878 143 T CB 0.160 69.093 68.868 0.108 0.000 1.223 143 T HN 0.177 nan 8.240 nan 0.000 0.630 144 G N 0.858 109.786 108.800 0.214 0.000 2.404 144 G HA2 0.048 4.008 3.960 -0.000 0.000 0.213 144 G HA3 0.048 4.008 3.960 -0.000 0.000 0.213 144 G C 1.086 176.154 174.900 0.281 0.000 1.189 144 G CA 0.733 45.993 45.100 0.267 0.000 0.796 144 G HN 0.447 nan 8.290 nan 0.000 0.532 145 F N 1.352 121.403 119.950 0.169 0.000 2.134 145 F HA 0.009 4.536 4.527 -0.000 0.000 0.299 145 F C 2.552 178.385 175.800 0.055 0.000 1.097 145 F CA 1.870 59.951 58.000 0.134 0.000 1.264 145 F CB 0.153 39.225 39.000 0.120 0.000 1.001 145 F HN 0.173 nan 8.300 nan 0.000 0.479 146 E N 0.404 120.702 120.200 0.163 0.000 2.152 146 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 146 E C 2.081 178.657 176.600 -0.040 0.000 0.983 146 E CA 1.141 57.568 56.400 0.044 0.000 0.818 146 E CB -0.234 29.538 29.700 0.120 0.000 0.758 146 E HN 0.621 nan 8.360 nan 0.000 0.467 147 E N 0.559 120.761 120.200 0.003 0.000 2.051 147 E HA -0.262 4.088 4.350 -0.000 0.000 0.192 147 E C 1.981 178.532 176.600 -0.082 0.000 0.991 147 E CA 1.338 57.729 56.400 -0.015 0.000 0.799 147 E CB -0.046 29.681 29.700 0.045 0.000 0.748 147 E HN 0.064 nan 8.360 nan 0.000 0.449 148 K N 0.208 120.533 120.400 -0.124 0.000 2.044 148 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 148 K C 2.046 178.464 176.600 -0.303 0.000 1.049 148 K CA 1.777 57.919 56.287 -0.241 0.000 0.927 148 K CB -0.012 32.243 32.500 -0.409 0.000 0.713 148 K HN 0.106 nan 8.250 nan 0.000 0.443 149 E N 0.828 120.792 120.200 -0.394 0.000 2.051 149 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 149 E C 2.026 178.520 176.600 -0.176 0.000 0.991 149 E CA 1.333 57.531 56.400 -0.337 0.000 0.799 149 E CB -0.047 29.428 29.700 -0.373 0.000 0.748 149 E HN 0.379 nan 8.360 nan 0.000 0.449 150 K N 0.441 120.766 120.400 -0.127 0.000 2.062 150 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 150 K C 2.313 178.891 176.600 -0.037 0.000 1.051 150 K CA 0.865 57.112 56.287 -0.067 0.000 0.941 150 K CB -0.117 32.348 32.500 -0.057 0.000 0.719 150 K HN -0.077 nan 8.250 nan 0.000 0.440 151 V N 2.072 121.948 119.914 -0.063 0.000 2.332 151 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 151 V C 2.231 178.319 176.094 -0.010 0.000 1.055 151 V CA 1.644 63.924 62.300 -0.032 0.000 1.038 151 V CB -0.396 31.372 31.823 -0.091 0.000 0.651 151 V HN 0.278 nan 8.190 nan 0.000 0.450 152 L N -0.409 120.762 121.223 -0.085 0.000 2.056 152 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 152 L C 2.635 179.451 176.870 -0.090 0.000 1.078 152 L CA 1.751 56.526 54.840 -0.109 0.000 0.749 152 L CB -0.556 41.410 42.059 -0.155 0.000 0.901 152 L HN 0.411 nan 8.230 nan 0.000 0.433 153 E N 0.137 120.299 120.200 -0.064 0.000 2.110 153 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 153 E C 2.158 178.751 176.600 -0.012 0.000 0.988 153 E CA 1.308 57.682 56.400 -0.043 0.000 0.804 153 E CB -0.066 29.616 29.700 -0.030 0.000 0.745 153 E HN 0.377 nan 8.360 nan 0.000 0.458 154 F N 1.394 121.275 119.950 -0.115 0.000 2.095 154 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 154 F C 1.927 177.650 175.800 -0.129 0.000 1.104 154 F CA 1.406 59.335 58.000 -0.118 0.000 1.232 154 F CB -0.360 38.559 39.000 -0.135 0.000 0.987 154 F HN -0.027 nan 8.300 nan 0.000 0.475 155 L N 0.118 121.117 121.223 -0.374 0.000 2.291 155 L HA -0.148 4.192 4.340 -0.000 0.000 0.214 155 L C 2.339 179.006 176.870 -0.339 0.000 1.120 155 L CA 0.973 55.528 54.840 -0.475 0.000 0.799 155 L CB -0.660 41.238 42.059 -0.268 0.000 0.925 155 L HN 0.099 nan 8.230 nan 0.000 0.446 156 K N 0.161 120.421 120.400 -0.234 0.000 2.147 156 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 156 K C 1.975 178.468 176.600 -0.178 0.000 1.049 156 K CA 1.266 57.452 56.287 -0.169 0.000 0.936 156 K CB -0.276 32.154 32.500 -0.117 0.000 0.722 156 K HN 0.401 nan 8.250 nan 0.000 0.446 157 G N 0.744 109.401 108.800 -0.238 0.000 2.880 157 G HA2 0.008 3.968 3.960 -0.000 0.000 0.209 157 G HA3 0.008 3.968 3.960 -0.000 0.000 0.209 157 G C 0.426 175.185 174.900 -0.236 0.000 1.157 157 G CA -0.231 44.746 45.100 -0.205 0.000 0.779 157 G HN -0.010 nan 8.290 nan 0.000 0.539 158 V N 1.731 121.442 119.914 -0.339 0.000 2.599 158 V HA 0.018 4.138 4.120 -0.000 0.000 0.300 158 V C 0.318 176.358 176.094 -0.091 0.000 1.034 158 V CA -0.697 61.434 62.300 -0.281 0.000 1.115 158 V CB 1.140 32.722 31.823 -0.402 0.000 0.934 158 V HN 0.225 nan 8.190 nan 0.000 0.485 159 D N 4.185 124.589 120.400 0.006 0.000 2.451 159 D HA -0.015 4.625 4.640 -0.000 0.000 0.254 159 D C 1.333 177.678 176.300 0.075 0.000 1.204 159 D CA 0.233 54.261 54.000 0.045 0.000 0.896 159 D CB 0.975 41.816 40.800 0.068 0.000 1.136 159 D HN 0.737 nan 8.370 nan 0.000 0.499 160 Q N 3.433 123.247 119.800 0.023 0.000 2.297 160 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 160 Q C 0.937 176.940 176.000 0.005 0.000 0.962 160 Q CA 0.682 56.496 55.803 0.018 0.000 0.879 160 Q CB 0.102 28.838 28.738 -0.004 0.000 0.947 160 Q HN 0.306 nan 8.270 nan 0.000 0.462 161 K N 0.467 120.864 120.400 -0.006 0.000 2.288 161 K HA 0.009 4.328 4.320 -0.000 0.000 0.201 161 K C 1.460 178.015 176.600 -0.075 0.000 1.048 161 K CA 0.675 56.944 56.287 -0.030 0.000 0.956 161 K CB 0.287 32.773 32.500 -0.025 0.000 0.746 161 K HN 0.238 nan 8.250 nan 0.000 0.461 162 K N -0.573 119.773 120.400 -0.089 0.000 2.350 162 K HA 0.196 4.516 4.320 -0.000 0.000 0.196 162 K C 0.364 176.609 176.600 -0.593 0.000 1.084 162 K CA 0.399 56.501 56.287 -0.309 0.000 0.967 162 K CB 0.580 32.933 32.500 -0.244 0.000 0.950 162 K HN -0.046 nan 8.250 nan 0.000 0.512 163 F N 0.439 120.365 119.950 -0.040 0.000 2.588 163 F HA 0.456 4.983 4.527 -0.000 0.000 0.310 163 F C -0.064 175.705 175.800 -0.052 0.000 1.082 163 F CA -0.998 56.973 58.000 -0.048 0.000 0.929 163 F CB 1.587 40.545 39.000 -0.071 0.000 1.254 163 F HN -0.305 nan 8.300 nan 0.000 0.455 164 I N 3.375 124.030 120.570 0.142 0.000 2.315 164 I HA 0.381 4.551 4.170 -0.000 0.000 0.291 164 I C -0.929 175.207 176.117 0.032 0.000 1.006 164 I CA -0.742 60.596 61.300 0.063 0.000 1.265 164 I CB 1.188 39.217 38.000 0.048 0.000 1.387 164 I HN 0.199 nan 8.210 nan 0.000 0.475 165 V N 6.947 126.852 119.914 -0.015 0.000 2.350 165 V HA 0.305 4.425 4.120 -0.000 0.000 0.285 165 V C -0.149 175.899 176.094 -0.077 0.000 1.014 165 V CA -0.532 61.726 62.300 -0.070 0.000 0.831 165 V CB 1.383 33.137 31.823 -0.115 0.000 1.000 165 V HN 0.704 nan 8.190 nan 0.000 0.433 166 Q N 4.751 124.494 119.800 -0.095 0.000 2.333 166 Q HA 0.573 4.913 4.340 -0.000 0.000 0.268 166 Q C -0.377 175.552 176.000 -0.118 0.000 1.007 166 Q CA -0.921 54.827 55.803 -0.092 0.000 0.810 166 Q CB 1.875 30.564 28.738 -0.081 0.000 1.264 166 Q HN 0.862 nan 8.270 nan 0.000 0.452 167 R N 1.574 122.012 120.500 -0.104 0.000 2.346 167 R HA 0.517 4.857 4.340 -0.000 0.000 0.311 167 R C -1.317 174.914 176.300 -0.115 0.000 0.983 167 R CA -0.105 55.928 56.100 -0.112 0.000 0.880 167 R CB 1.731 31.966 30.300 -0.109 0.000 1.100 167 R HN 0.336 nan 8.270 nan 0.000 0.453 168 T N 3.258 117.734 114.554 -0.131 0.000 2.812 168 T HA 0.349 4.699 4.350 -0.000 0.000 0.282 168 T C -1.446 173.103 174.700 -0.252 0.000 0.990 168 T CA -0.511 61.477 62.100 -0.187 0.000 0.960 168 T CB 1.271 70.052 68.868 -0.146 0.000 0.948 168 T HN 0.621 nan 8.240 nan 0.000 0.438 169 D N 1.401 121.578 120.400 -0.372 0.000 2.934 169 D HA 0.395 5.035 4.640 -0.000 0.000 0.230 169 D C -1.452 174.584 176.300 -0.439 0.000 1.204 169 D CA -0.693 53.140 54.000 -0.279 0.000 0.873 169 D CB 1.166 41.892 40.800 -0.122 0.000 1.645 169 D HN 0.298 nan 8.370 nan 0.000 0.502 170 F N 3.690 123.660 119.950 0.034 0.000 2.313 170 F HA 0.286 4.813 4.527 -0.000 0.000 0.369 170 F C 1.704 177.527 175.800 0.038 0.000 1.109 170 F CA -0.705 57.314 58.000 0.032 0.000 1.132 170 F CB 0.582 39.597 39.000 0.025 0.000 1.291 170 F HN 0.356 nan 8.300 nan 0.000 0.496 171 I N -0.406 120.242 120.570 0.130 0.000 3.419 171 I HA -0.001 4.169 4.170 -0.000 0.000 0.286 171 I C 1.470 177.644 176.117 0.095 0.000 1.268 171 I CA 0.521 61.876 61.300 0.091 0.000 1.414 171 I CB -0.124 37.901 38.000 0.041 0.000 1.074 171 I HN 0.472 nan 8.210 nan 0.000 0.457 172 N N 0.930 119.696 118.700 0.111 0.000 2.236 172 N HA 0.054 4.794 4.740 -0.000 0.000 0.196 172 N C 0.116 175.673 175.510 0.079 0.000 1.114 172 N CA -0.158 52.942 53.050 0.084 0.000 0.859 172 N CB 0.099 38.630 38.487 0.073 0.000 0.982 172 N HN 0.542 nan 8.380 nan 0.000 0.493 173 Q N 0.431 120.292 119.800 0.101 0.000 2.235 173 Q HA 0.651 4.991 4.340 -0.000 0.000 0.250 173 Q C -0.412 175.627 176.000 0.065 0.000 0.909 173 Q CA -0.719 55.127 55.803 0.070 0.000 0.910 173 Q CB 1.939 30.716 28.738 0.066 0.000 1.223 173 Q HN 0.325 nan 8.270 nan 0.000 0.432 174 A N 2.040 124.884 122.820 0.039 0.000 2.298 174 A HA 0.409 4.729 4.320 -0.000 0.000 0.302 174 A C 0.199 177.793 177.584 0.016 0.000 1.177 174 A CA -0.268 51.790 52.037 0.034 0.000 0.912 174 A CB 0.346 19.360 19.000 0.023 0.000 1.331 174 A HN 0.907 nan 8.150 nan 0.000 0.504 175 N N -2.240 116.464 118.700 0.007 0.000 2.738 175 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 175 N C -0.216 175.252 175.510 -0.069 0.000 1.047 175 N CA 0.813 53.851 53.050 -0.020 0.000 0.707 175 N CB -2.208 36.269 38.487 -0.017 0.000 0.937 175 N HN 1.334 nan 8.380 nan 0.000 0.545 176 C N -1.819 117.421 119.300 -0.100 0.000 3.442 176 C HA -0.139 4.321 4.460 -0.000 0.000 0.288 176 C C -1.829 172.965 174.990 -0.327 0.000 1.238 176 C CA -0.285 58.508 59.018 -0.376 0.000 2.320 176 C CB -2.012 25.312 27.740 -0.693 0.000 1.459 176 C HN 0.511 nan 8.230 nan 0.000 0.544 177 P HA 0.265 nan 4.420 nan 0.000 0.271 177 P C -2.039 175.278 177.300 0.028 0.000 1.220 177 P CA -0.610 62.489 63.100 -0.002 0.000 0.768 177 P CB 0.143 31.912 31.700 0.115 0.000 0.848 178 P HA 0.129 nan 4.420 nan 0.000 0.266 178 P C 0.038 177.360 177.300 0.037 0.000 1.195 178 P CA 0.586 63.575 63.100 -0.185 0.000 0.768 178 P CB 0.364 31.690 31.700 -0.624 0.000 0.838 179 I N 2.631 123.237 120.570 0.061 0.000 2.460 179 I HA 0.294 4.464 4.170 -0.000 0.000 0.298 179 I C -0.033 176.081 176.117 -0.005 0.000 0.989 179 I CA -0.962 60.373 61.300 0.057 0.000 1.173 179 I CB 1.400 39.417 38.000 0.030 0.000 1.338 179 I HN 0.164 nan 8.210 nan 0.000 0.456 180 L N 8.020 129.237 121.223 -0.009 0.000 2.296 180 L HA 0.550 4.890 4.340 -0.000 0.000 0.286 180 L C -0.815 176.004 176.870 -0.085 0.000 1.023 180 L CA -0.255 54.567 54.840 -0.030 0.000 0.812 180 L CB 1.442 43.503 42.059 0.002 0.000 1.223 180 L HN 0.271 nan 8.230 nan 0.000 0.421 181 V N 4.397 124.254 119.914 -0.095 0.000 2.459 181 V HA 0.442 4.562 4.120 -0.000 0.000 0.295 181 V C -0.440 175.553 176.094 -0.168 0.000 1.029 181 V CA -0.528 61.694 62.300 -0.131 0.000 0.874 181 V CB 1.466 33.215 31.823 -0.124 0.000 0.985 181 V HN 0.874 nan 8.190 nan 0.000 0.438 182 C N 6.211 125.376 119.300 -0.225 0.000 2.319 182 C HA 0.651 5.111 4.460 -0.000 0.000 0.323 182 C C 0.032 174.912 174.990 -0.185 0.000 1.277 182 C CA -0.655 58.194 59.018 -0.282 0.000 1.517 182 C CB 0.021 27.450 27.740 -0.520 0.000 2.206 182 C HN 0.725 nan 8.230 nan 0.000 0.486 183 I N 3.159 123.643 120.570 -0.143 0.000 2.339 183 I HA 0.437 4.607 4.170 -0.000 0.000 0.290 183 I C 0.040 176.139 176.117 -0.029 0.000 0.994 183 I CA 0.036 61.291 61.300 -0.074 0.000 1.191 183 I CB 1.016 38.954 38.000 -0.103 0.000 1.343 183 I HN 0.609 nan 8.210 nan 0.000 0.458 184 E N 6.749 126.980 120.200 0.053 0.000 2.218 184 E HA 0.245 4.595 4.350 -0.000 0.000 0.263 184 E C -1.017 175.669 176.600 0.142 0.000 0.879 184 E CA -0.913 55.519 56.400 0.054 0.000 0.762 184 E CB 1.705 31.419 29.700 0.023 0.000 1.166 184 E HN 0.453 nan 8.360 nan 0.000 0.415 185 K N 5.279 125.745 120.400 0.109 0.000 2.379 185 K HA 0.137 4.457 4.320 -0.000 0.000 0.284 185 K C 0.884 177.395 176.600 -0.148 0.000 1.044 185 K CA 0.019 56.200 56.287 -0.176 0.000 0.974 185 K CB 0.351 32.766 32.500 -0.142 0.000 0.962 185 K HN 0.627 nan 8.250 nan 0.000 0.474 186 I N -0.432 119.996 120.570 -0.237 0.000 4.082 186 I HA 0.255 4.425 4.170 -0.000 0.000 0.337 186 I C -0.507 175.526 176.117 -0.140 0.000 1.352 186 I CA -0.526 60.700 61.300 -0.123 0.000 1.097 186 I CB 0.959 38.918 38.000 -0.069 0.000 1.048 186 I HN 0.176 nan 8.210 nan 0.000 0.393 187 S N 1.036 116.600 115.700 -0.227 0.000 2.543 187 S HA 0.335 4.805 4.470 -0.000 0.000 0.273 187 S C -0.744 173.742 174.600 -0.191 0.000 1.152 187 S CA -0.672 57.425 58.200 -0.172 0.000 0.910 187 S CB 2.202 65.315 63.200 -0.145 0.000 1.105 187 S HN 0.125 nan 8.310 nan 0.000 0.465 188 E N 1.297 121.433 120.200 -0.107 0.000 2.373 188 E HA 0.485 4.835 4.350 -0.000 0.000 0.267 188 E C 0.892 177.456 176.600 -0.059 0.000 1.032 188 E CA 0.993 57.349 56.400 -0.072 0.000 0.889 188 E CB 0.807 30.486 29.700 -0.034 0.000 0.984 188 E HN 1.040 nan 8.360 nan 0.000 0.425 189 G N 0.000 108.782 108.800 -0.030 0.000 5.446 189 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 189 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 189 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 189 G HN 0.000 nan 8.290 nan 0.000 0.925