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 2wlc_1_A DATA FIRST_RESID 4 DATA SEQUENCE HMYSEQGINN TINISTTSLT NATQLTVIGN NNSVYIGNNC KIVSSNIRLK DATA SEQUENCE GNNITLFIAD DVEIMGLVCS LHSDCSLQIQ AKTTMGNGEI TIAEKGKISI DATA SEQUENCE GKDCMLAHGY EIRNTDMHPI YSLENGERIN HGKDVIIGNH VWLGRNVTIL DATA SEQUENCE KGVCIPNNVV VGSHTVLYKS FKEPNCVIAG SPAKIVKENI VWGRKMYHST DATA SEQUENCE MYDDPTLNEF Y 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.423 175.328 0.158 0.000 0.993 4 H CA 0.000 56.099 56.048 0.086 0.000 1.023 4 H CB 0.000 29.802 29.762 0.067 0.000 1.292 5 M N 2.958 122.687 119.600 0.216 0.000 2.472 5 M HA 0.540 5.019 4.480 -0.001 0.000 0.331 5 M C -0.778 175.664 176.300 0.236 0.000 1.170 5 M CA -0.784 54.597 55.300 0.134 0.000 1.009 5 M CB 1.869 34.480 32.600 0.018 0.000 1.672 5 M HN 0.610 nan 8.290 nan 0.000 0.453 6 Y N -1.812 118.507 120.300 0.032 0.000 2.689 6 Y HA 0.678 5.228 4.550 -0.000 0.000 0.333 6 Y C -1.394 174.517 175.900 0.019 0.000 1.208 6 Y CA -1.393 56.721 58.100 0.024 0.000 1.055 6 Y CB 0.737 39.211 38.460 0.023 0.000 1.304 6 Y HN 0.545 nan 8.280 nan 0.000 0.455 7 S N 1.143 116.916 115.700 0.122 0.000 2.442 7 S HA 0.457 4.927 4.470 -0.001 0.000 0.297 7 S C -1.014 173.677 174.600 0.152 0.000 1.131 7 S CA -0.979 57.244 58.200 0.038 0.000 1.092 7 S CB 1.081 64.306 63.200 0.042 0.000 0.998 7 S HN 0.559 nan 8.310 nan 0.000 0.478 8 E N 1.867 122.120 120.200 0.090 0.000 2.183 8 E HA 0.320 4.670 4.350 -0.001 0.000 0.271 8 E C -0.739 175.895 176.600 0.057 0.000 0.919 8 E CA -0.541 55.936 56.400 0.128 0.000 0.781 8 E CB 1.671 31.473 29.700 0.169 0.000 1.140 8 E HN 0.563 nan 8.360 nan 0.000 0.402 9 Q N 2.289 122.121 119.800 0.053 0.000 2.397 9 Q HA 0.514 4.854 4.340 -0.001 0.000 0.260 9 Q C -0.692 175.327 176.000 0.032 0.000 1.002 9 Q CA -0.364 55.458 55.803 0.032 0.000 0.716 9 Q CB 1.012 29.763 28.738 0.021 0.000 1.258 9 Q HN 0.798 nan 8.270 nan 0.000 0.477 10 G N 2.073 110.892 108.800 0.032 0.000 2.359 10 G HA2 0.244 4.203 3.960 -0.001 0.000 0.303 10 G HA3 0.244 4.203 3.960 -0.001 0.000 0.303 10 G C -1.627 173.295 174.900 0.037 0.000 1.293 10 G CA -0.279 44.839 45.100 0.030 0.000 0.964 10 G HN 0.763 nan 8.290 nan 0.000 0.531 11 I N -4.034 116.556 120.570 0.033 0.000 3.174 11 I HA 0.875 5.045 4.170 -0.001 0.000 0.313 11 I C 0.455 176.592 176.117 0.034 0.000 1.155 11 I CA -1.298 60.023 61.300 0.035 0.000 0.977 11 I CB 1.754 39.770 38.000 0.027 0.000 1.248 11 I HN 0.699 nan 8.210 nan 0.000 0.453 12 N N 0.750 119.471 118.700 0.035 0.000 2.741 12 N HA -0.187 4.553 4.740 -0.001 0.000 0.250 12 N C -0.805 174.726 175.510 0.036 0.000 1.115 12 N CA 0.680 53.750 53.050 0.033 0.000 0.724 12 N CB -1.660 36.842 38.487 0.026 0.000 1.090 12 N HN 0.798 nan 8.380 nan 0.000 0.558 13 N N 0.691 119.418 118.700 0.046 0.000 2.524 13 N HA 0.341 5.080 4.740 -0.001 0.000 0.283 13 N C 0.393 175.928 175.510 0.043 0.000 1.142 13 N CA 0.221 53.298 53.050 0.044 0.000 0.984 13 N CB 1.083 39.605 38.487 0.058 0.000 1.155 13 N HN 0.267 nan 8.380 nan 0.000 0.467 14 T N -1.478 113.092 114.554 0.027 0.000 2.847 14 T HA 0.593 4.942 4.350 -0.001 0.000 0.291 14 T C -0.049 174.643 174.700 -0.015 0.000 0.998 14 T CA -0.705 61.410 62.100 0.025 0.000 0.967 14 T CB -0.099 68.794 68.868 0.042 0.000 0.954 14 T HN 0.293 nan 8.240 nan 0.000 0.441 15 I N 3.785 124.319 120.570 -0.060 0.000 2.405 15 I HA 0.344 4.514 4.170 -0.001 0.000 0.280 15 I C -0.483 175.564 176.117 -0.116 0.000 1.027 15 I CA -0.839 60.350 61.300 -0.185 0.000 1.161 15 I CB 0.803 38.492 38.000 -0.519 0.000 1.300 15 I HN 0.539 nan 8.210 nan 0.000 0.463 16 N N 8.146 126.797 118.700 -0.081 0.000 2.621 16 N HA 0.499 5.239 4.740 -0.001 0.000 0.237 16 N C -0.780 174.592 175.510 -0.229 0.000 0.997 16 N CA -0.189 52.827 53.050 -0.057 0.000 0.918 16 N CB 1.680 40.231 38.487 0.108 0.000 1.122 16 N HN 0.479 nan 8.380 nan 0.000 0.510 17 I N 1.057 121.498 120.570 -0.216 0.000 2.382 17 I HA 0.206 4.376 4.170 -0.001 0.000 0.286 17 I C 0.320 176.308 176.117 -0.214 0.000 1.002 17 I CA -0.554 60.544 61.300 -0.338 0.000 1.135 17 I CB 1.376 39.105 38.000 -0.452 0.000 1.288 17 I HN 0.125 nan 8.210 nan 0.000 0.448 18 S N 2.803 118.345 115.700 -0.263 0.000 2.560 18 S HA -0.018 4.452 4.470 -0.001 0.000 0.284 18 S C 1.510 176.128 174.600 0.030 0.000 1.327 18 S CA -0.168 57.963 58.200 -0.115 0.000 1.055 18 S CB 0.897 64.010 63.200 -0.146 0.000 0.868 18 S HN 0.830 nan 8.310 nan 0.000 0.506 19 T N -1.421 113.173 114.554 0.068 0.000 3.051 19 T HA -0.094 4.256 4.350 -0.001 0.000 0.269 19 T C 1.502 176.253 174.700 0.084 0.000 1.127 19 T CA 1.177 63.341 62.100 0.107 0.000 1.107 19 T CB -0.638 68.260 68.868 0.050 0.000 0.898 19 T HN 0.722 nan 8.240 nan 0.000 0.517 20 T N -1.368 113.215 114.554 0.049 0.000 3.107 20 T HA 0.341 4.690 4.350 -0.001 0.000 0.249 20 T C 0.613 175.331 174.700 0.031 0.000 1.096 20 T CA -0.537 61.582 62.100 0.031 0.000 1.012 20 T CB -0.062 68.814 68.868 0.012 0.000 0.977 20 T HN 0.233 nan 8.240 nan 0.000 0.527 21 S N 0.887 116.614 115.700 0.045 0.000 2.608 21 S HA 0.724 5.193 4.470 -0.001 0.000 0.291 21 S C -0.515 174.153 174.600 0.113 0.000 1.146 21 S CA -0.833 57.371 58.200 0.007 0.000 1.043 21 S CB 1.176 64.305 63.200 -0.119 0.000 1.037 21 S HN 0.360 nan 8.310 nan 0.000 0.520 22 L N 1.846 123.108 121.223 0.065 0.000 2.329 22 L HA 0.542 4.882 4.340 -0.001 0.000 0.279 22 L C 0.464 177.373 176.870 0.065 0.000 1.014 22 L CA -0.491 54.415 54.840 0.111 0.000 0.814 22 L CB 1.891 43.984 42.059 0.057 0.000 1.257 22 L HN 0.853 nan 8.230 nan 0.000 0.424 23 T N -2.850 111.775 114.554 0.119 0.000 3.442 23 T HA 0.141 4.490 4.350 -0.001 0.000 0.295 23 T C 0.111 174.855 174.700 0.073 0.000 1.007 23 T CA -0.832 61.307 62.100 0.066 0.000 0.962 23 T CB -0.638 68.266 68.868 0.060 0.000 1.187 23 T HN 0.565 nan 8.240 nan 0.000 0.490 24 N N 1.804 120.540 118.700 0.059 0.000 2.458 24 N HA 0.266 5.006 4.740 -0.001 0.000 0.258 24 N C 1.104 176.635 175.510 0.034 0.000 1.219 24 N CA 0.539 53.616 53.050 0.044 0.000 0.902 24 N CB 0.602 39.108 38.487 0.031 0.000 1.076 24 N HN 0.599 nan 8.380 nan 0.000 0.455 25 A N 0.418 123.257 122.820 0.033 0.000 2.861 25 A HA -0.199 4.121 4.320 -0.001 0.000 0.261 25 A C 0.255 177.856 177.584 0.028 0.000 1.351 25 A CA 1.360 53.413 52.037 0.027 0.000 0.904 25 A CB -2.348 16.664 19.000 0.020 0.000 1.076 25 A HN 0.764 nan 8.150 nan 0.000 0.729 26 T N 0.382 114.957 114.554 0.035 0.000 2.799 26 T HA 0.515 4.865 4.350 -0.001 0.000 0.286 26 T C -0.122 174.604 174.700 0.043 0.000 0.973 26 T CA 0.133 62.252 62.100 0.031 0.000 1.035 26 T CB 1.425 70.305 68.868 0.022 0.000 0.932 26 T HN 0.572 nan 8.240 nan 0.000 0.469 27 Q N 3.170 122.993 119.800 0.038 0.000 2.340 27 Q HA 0.553 4.893 4.340 -0.001 0.000 0.259 27 Q C -1.498 174.533 176.000 0.051 0.000 0.964 27 Q CA -0.703 55.130 55.803 0.049 0.000 0.900 27 Q CB 0.729 29.490 28.738 0.039 0.000 1.228 27 Q HN 0.500 nan 8.270 nan 0.000 0.449 28 L N 3.884 125.153 121.223 0.076 0.000 2.305 28 L HA 0.673 5.012 4.340 -0.001 0.000 0.284 28 L C -1.194 175.741 176.870 0.109 0.000 1.013 28 L CA 0.212 55.092 54.840 0.066 0.000 0.819 28 L CB 2.076 44.153 42.059 0.031 0.000 1.227 28 L HN 0.656 nan 8.230 nan 0.000 0.417 29 T N 4.572 119.174 114.554 0.081 0.000 2.812 29 T HA 0.642 4.992 4.350 -0.001 0.000 0.282 29 T C -0.927 173.820 174.700 0.077 0.000 0.990 29 T CA -0.404 61.751 62.100 0.090 0.000 0.960 29 T CB 1.575 70.481 68.868 0.063 0.000 0.948 29 T HN 0.320 nan 8.240 nan 0.000 0.438 30 V N 5.128 125.101 119.914 0.098 0.000 2.376 30 V HA 0.512 4.632 4.120 -0.001 0.000 0.287 30 V C -0.501 175.631 176.094 0.064 0.000 1.015 30 V CA -0.692 61.652 62.300 0.074 0.000 0.834 30 V CB 1.221 33.092 31.823 0.080 0.000 1.001 30 V HN 0.821 nan 8.190 nan 0.000 0.428 31 I N 4.817 125.411 120.570 0.039 0.000 2.466 31 I HA 0.808 4.978 4.170 -0.001 0.000 0.279 31 I C 0.591 176.716 176.117 0.012 0.000 1.033 31 I CA -0.017 61.297 61.300 0.024 0.000 1.123 31 I CB 1.432 39.439 38.000 0.011 0.000 1.237 31 I HN 0.853 nan 8.210 nan 0.000 0.460 32 G N 5.179 113.989 108.800 0.018 0.000 2.340 32 G HA2 -0.011 3.949 3.960 -0.001 0.000 0.282 32 G HA3 -0.011 3.949 3.960 -0.001 0.000 0.282 32 G C -1.898 173.014 174.900 0.021 0.000 1.312 32 G CA -0.872 44.235 45.100 0.012 0.000 0.942 32 G HN 0.396 nan 8.290 nan 0.000 0.495 33 N N 0.306 119.017 118.700 0.018 0.000 2.328 33 N HA 0.526 5.265 4.740 -0.001 0.000 0.299 33 N C 0.323 175.847 175.510 0.022 0.000 1.179 33 N CA -0.248 52.815 53.050 0.022 0.000 0.793 33 N CB 1.674 40.172 38.487 0.018 0.000 1.366 33 N HN 0.938 nan 8.380 nan 0.000 0.493 34 N N 0.288 119.003 118.700 0.025 0.000 2.735 34 N HA -0.189 4.551 4.740 -0.001 0.000 0.248 34 N C -1.299 174.226 175.510 0.025 0.000 1.083 34 N CA 0.490 53.554 53.050 0.024 0.000 0.703 34 N CB -1.134 37.364 38.487 0.019 0.000 1.005 34 N HN 0.507 nan 8.380 nan 0.000 0.550 35 N N -0.317 118.400 118.700 0.028 0.000 2.487 35 N HA 0.426 5.165 4.740 -0.001 0.000 0.292 35 N C -0.878 174.647 175.510 0.027 0.000 1.108 35 N CA -0.184 52.882 53.050 0.028 0.000 0.956 35 N CB 1.547 40.050 38.487 0.027 0.000 1.176 35 N HN 0.129 nan 8.380 nan 0.000 0.484 36 S N 0.456 116.175 115.700 0.033 0.000 2.557 36 S HA 0.525 4.995 4.470 -0.001 0.000 0.291 36 S C -0.556 174.073 174.600 0.048 0.000 1.116 36 S CA -0.679 57.547 58.200 0.043 0.000 0.992 36 S CB 1.689 64.926 63.200 0.062 0.000 1.028 36 S HN 0.218 nan 8.310 nan 0.000 0.484 37 V N 3.851 123.781 119.914 0.027 0.000 2.531 37 V HA 0.500 4.619 4.120 -0.001 0.000 0.301 37 V C -1.469 174.657 176.094 0.052 0.000 1.034 37 V CA -0.679 61.625 62.300 0.006 0.000 0.865 37 V CB 1.500 33.263 31.823 -0.101 0.000 0.995 37 V HN 0.882 nan 8.190 nan 0.000 0.424 38 Y N 5.611 125.880 120.300 -0.051 0.000 2.361 38 Y HA 0.738 5.288 4.550 0.000 0.000 0.337 38 Y C -0.781 174.989 175.900 -0.218 0.000 0.965 38 Y CA -0.858 57.189 58.100 -0.088 0.000 1.091 38 Y CB 1.579 40.056 38.460 0.028 0.000 1.182 38 Y HN 0.559 nan 8.280 nan 0.000 0.450 39 I N 6.402 126.469 120.570 -0.838 0.000 2.447 39 I HA 0.466 4.635 4.170 -0.001 0.000 0.287 39 I C 0.652 176.222 176.117 -0.912 0.000 1.023 39 I CA -0.761 60.123 61.300 -0.693 0.000 1.083 39 I CB 1.662 39.395 38.000 -0.446 0.000 1.245 39 I HN 0.843 nan 8.210 nan 0.000 0.434 40 G N 4.636 113.044 108.800 -0.654 0.000 2.516 40 G HA2 0.185 4.145 3.960 -0.001 0.000 0.276 40 G HA3 0.185 4.145 3.960 -0.001 0.000 0.276 40 G C -0.224 174.550 174.900 -0.210 0.000 1.390 40 G CA -0.532 44.354 45.100 -0.356 0.000 1.050 40 G HN 0.674 nan 8.290 nan 0.000 0.519 41 N N 0.411 119.066 118.700 -0.075 0.000 2.525 41 N HA 0.146 4.886 4.740 -0.001 0.000 0.271 41 N C 0.086 175.572 175.510 -0.040 0.000 1.194 41 N CA -0.222 52.800 53.050 -0.046 0.000 0.964 41 N CB 0.392 38.879 38.487 0.000 0.000 1.126 41 N HN 0.483 nan 8.380 nan 0.000 0.452 42 N N -0.656 118.026 118.700 -0.030 0.000 2.725 42 N HA -0.187 4.553 4.740 -0.001 0.000 0.249 42 N C -1.066 174.427 175.510 -0.028 0.000 1.103 42 N CA 0.473 53.513 53.050 -0.017 0.000 0.707 42 N CB -1.724 36.760 38.487 -0.004 0.000 1.043 42 N HN 0.368 nan 8.380 nan 0.000 0.553 43 C N 0.746 120.013 119.300 -0.054 0.000 2.459 43 C HA 0.386 4.846 4.460 -0.001 0.000 0.374 43 C C 1.095 176.061 174.990 -0.041 0.000 1.241 43 C CA -0.445 58.536 59.018 -0.061 0.000 2.352 43 C CB 1.046 28.719 27.740 -0.110 0.000 2.490 43 C HN 0.145 nan 8.230 nan 0.000 0.583 44 K N 2.642 123.024 120.400 -0.030 0.000 2.572 44 K HA 0.449 4.769 4.320 -0.001 0.000 0.244 44 K C -1.266 175.324 176.600 -0.017 0.000 0.965 44 K CA -0.258 56.020 56.287 -0.014 0.000 0.943 44 K CB 0.860 33.360 32.500 -0.000 0.000 1.154 44 K HN 0.423 nan 8.250 nan 0.000 0.447 45 I N 4.092 124.647 120.570 -0.025 0.000 2.388 45 I HA 0.268 4.438 4.170 -0.001 0.000 0.281 45 I C -0.201 175.914 176.117 -0.004 0.000 1.046 45 I CA -0.797 60.488 61.300 -0.024 0.000 1.187 45 I CB 0.687 38.654 38.000 -0.056 0.000 1.351 45 I HN 0.177 nan 8.210 nan 0.000 0.472 46 V N 3.952 123.871 119.914 0.009 0.000 2.715 46 V HA 0.388 4.508 4.120 -0.001 0.000 0.310 46 V C 0.914 177.020 176.094 0.019 0.000 1.054 46 V CA -0.598 61.712 62.300 0.016 0.000 0.928 46 V CB 1.975 33.808 31.823 0.018 0.000 1.007 46 V HN 0.843 nan 8.190 nan 0.000 0.437 47 S N 1.937 117.648 115.700 0.019 0.000 3.521 47 S HA -0.159 4.311 4.470 -0.001 0.000 0.362 47 S C 0.388 174.997 174.600 0.014 0.000 1.044 47 S CA 1.007 59.218 58.200 0.017 0.000 1.091 47 S CB -0.913 62.297 63.200 0.017 0.000 0.908 47 S HN 0.810 nan 8.310 nan 0.000 0.473 48 S N 1.183 116.893 115.700 0.015 0.000 2.664 48 S HA 0.661 5.130 4.470 -0.001 0.000 0.304 48 S C -0.046 174.562 174.600 0.014 0.000 1.099 48 S CA -0.860 57.349 58.200 0.013 0.000 1.003 48 S CB 1.369 64.578 63.200 0.015 0.000 1.092 48 S HN 0.454 nan 8.310 nan 0.000 0.525 49 N N 1.675 120.382 118.700 0.013 0.000 2.504 49 N HA 0.409 5.149 4.740 -0.001 0.000 0.280 49 N C -1.814 173.707 175.510 0.019 0.000 1.052 49 N CA -0.204 52.856 53.050 0.017 0.000 0.887 49 N CB 0.625 39.119 38.487 0.013 0.000 1.323 49 N HN 0.543 nan 8.380 nan 0.000 0.509 50 I N 2.730 123.313 120.570 0.022 0.000 2.410 50 I HA 0.388 4.558 4.170 -0.001 0.000 0.286 50 I C 0.186 176.322 176.117 0.032 0.000 1.009 50 I CA -0.718 60.596 61.300 0.023 0.000 1.111 50 I CB 1.845 39.851 38.000 0.010 0.000 1.262 50 I HN 0.218 nan 8.210 nan 0.000 0.443 51 R N 6.954 127.479 120.500 0.042 0.000 2.409 51 R HA 0.599 4.939 4.340 -0.001 0.000 0.313 51 R C -1.995 174.347 176.300 0.069 0.000 0.953 51 R CA -0.725 55.407 56.100 0.055 0.000 0.849 51 R CB 1.236 31.572 30.300 0.061 0.000 1.171 51 R HN 0.499 nan 8.270 nan 0.000 0.458 52 L N 4.673 125.932 121.223 0.059 0.000 2.277 52 L HA 0.406 4.746 4.340 -0.001 0.000 0.284 52 L C -0.508 176.392 176.870 0.050 0.000 1.028 52 L CA -0.199 54.679 54.840 0.064 0.000 0.835 52 L CB 1.344 43.429 42.059 0.044 0.000 1.215 52 L HN 0.515 nan 8.230 nan 0.000 0.425 53 K N 2.581 123.010 120.400 0.048 0.000 2.507 53 K HA 0.821 5.141 4.320 -0.001 0.000 0.253 53 K C -0.196 176.355 176.600 -0.082 0.000 0.969 53 K CA -0.017 56.249 56.287 -0.035 0.000 0.908 53 K CB 1.060 33.502 32.500 -0.097 0.000 1.127 53 K HN 0.656 nan 8.250 nan 0.000 0.437 54 G N 2.055 110.830 108.800 -0.042 0.000 2.340 54 G HA2 0.009 3.969 3.960 -0.001 0.000 0.282 54 G HA3 0.009 3.969 3.960 -0.001 0.000 0.282 54 G C -1.763 173.137 174.900 0.001 0.000 1.312 54 G CA -1.023 44.059 45.100 -0.030 0.000 0.942 54 G HN 0.489 nan 8.290 nan 0.000 0.495 55 N N 1.071 119.777 118.700 0.009 0.000 2.335 55 N HA 0.491 5.231 4.740 -0.001 0.000 0.304 55 N C -0.002 175.521 175.510 0.022 0.000 1.135 55 N CA -0.381 52.678 53.050 0.015 0.000 0.817 55 N CB 1.349 39.843 38.487 0.012 0.000 1.294 55 N HN 0.679 nan 8.380 nan 0.000 0.497 56 N N -0.297 118.416 118.700 0.022 0.000 2.747 56 N HA -0.173 4.567 4.740 -0.001 0.000 0.249 56 N C -0.689 174.837 175.510 0.028 0.000 1.107 56 N CA 0.625 53.688 53.050 0.023 0.000 0.707 56 N CB -1.578 36.920 38.487 0.018 0.000 1.054 56 N HN 0.566 nan 8.380 nan 0.000 0.555 57 I N 0.633 121.223 120.570 0.033 0.000 2.440 57 I HA 0.204 4.374 4.170 -0.001 0.000 0.294 57 I C 0.610 176.752 176.117 0.043 0.000 0.995 57 I CA -0.001 61.323 61.300 0.041 0.000 1.306 57 I CB 1.331 39.359 38.000 0.047 0.000 1.407 57 I HN -0.108 nan 8.210 nan 0.000 0.501 58 T N 6.835 121.418 114.554 0.049 0.000 2.812 58 T HA 0.509 4.859 4.350 -0.001 0.000 0.282 58 T C -0.794 173.957 174.700 0.085 0.000 0.990 58 T CA -0.394 61.745 62.100 0.066 0.000 0.960 58 T CB 1.454 70.357 68.868 0.059 0.000 0.948 58 T HN 0.243 nan 8.240 nan 0.000 0.438 59 L N 4.348 125.630 121.223 0.100 0.000 2.343 59 L HA 0.775 5.115 4.340 -0.001 0.000 0.278 59 L C -1.690 175.290 176.870 0.183 0.000 0.996 59 L CA -0.851 54.054 54.840 0.107 0.000 0.831 59 L CB 0.909 42.996 42.059 0.047 0.000 1.232 59 L HN 0.654 nan 8.230 nan 0.000 0.413 60 F N 6.612 126.596 119.950 0.058 0.000 2.499 60 F HA 0.688 5.215 4.527 -0.000 0.000 0.333 60 F C -1.165 174.694 175.800 0.098 0.000 1.138 60 F CA -0.626 57.438 58.000 0.107 0.000 0.945 60 F CB 1.037 40.075 39.000 0.064 0.000 1.181 60 F HN 0.343 nan 8.300 nan 0.000 0.435 61 I N 6.471 126.753 120.570 -0.480 0.000 2.410 61 I HA 0.540 4.709 4.170 -0.001 0.000 0.286 61 I C 0.225 175.992 176.117 -0.583 0.000 1.009 61 I CA -0.712 60.345 61.300 -0.405 0.000 1.111 61 I CB 1.484 39.349 38.000 -0.224 0.000 1.262 61 I HN 0.754 nan 8.210 nan 0.000 0.443 62 A N 5.043 127.593 122.820 -0.451 0.000 2.260 62 A HA 0.320 4.640 4.320 -0.001 0.000 0.278 62 A C -0.164 177.364 177.584 -0.093 0.000 1.269 62 A CA -0.407 51.492 52.037 -0.229 0.000 0.824 62 A CB 0.219 19.249 19.000 0.050 0.000 1.238 62 A HN 0.640 nan 8.150 nan 0.000 0.507 63 D N 0.438 120.840 120.400 0.003 0.000 2.423 63 D HA 0.279 4.918 4.640 -0.001 0.000 0.238 63 D C -0.330 175.967 176.300 -0.005 0.000 1.142 63 D CA 0.917 54.916 54.000 -0.001 0.000 0.884 63 D CB 0.278 41.099 40.800 0.036 0.000 1.199 63 D HN 0.442 nan 8.370 nan 0.000 0.438 64 D N -0.562 119.829 120.400 -0.014 0.000 2.981 64 D HA -0.151 4.489 4.640 -0.001 0.000 0.223 64 D C -0.608 175.691 176.300 -0.001 0.000 1.151 64 D CA 0.397 54.396 54.000 -0.002 0.000 0.827 64 D CB -1.341 39.468 40.800 0.015 0.000 1.101 64 D HN 0.060 nan 8.370 nan 0.000 0.426 65 V N 0.700 120.601 119.914 -0.021 0.000 2.509 65 V HA 0.259 4.379 4.120 -0.001 0.000 0.284 65 V C 0.657 176.740 176.094 -0.019 0.000 1.047 65 V CA -0.142 62.147 62.300 -0.018 0.000 0.952 65 V CB 1.878 33.678 31.823 -0.039 0.000 0.988 65 V HN -0.023 nan 8.190 nan 0.000 0.469 66 E N 5.532 125.730 120.200 -0.004 0.000 2.191 66 E HA 0.592 4.941 4.350 -0.001 0.000 0.263 66 E C -1.243 175.363 176.600 0.010 0.000 0.881 66 E CA -0.423 55.978 56.400 0.001 0.000 0.757 66 E CB 2.441 32.146 29.700 0.009 0.000 1.147 66 E HN 0.513 nan 8.360 nan 0.000 0.414 67 I N 3.014 123.591 120.570 0.011 0.000 2.498 67 I HA 0.374 4.544 4.170 -0.001 0.000 0.290 67 I C -0.762 175.377 176.117 0.038 0.000 1.032 67 I CA -0.977 60.342 61.300 0.031 0.000 1.073 67 I CB 1.717 39.731 38.000 0.024 0.000 1.251 67 I HN 0.414 nan 8.210 nan 0.000 0.426 68 M N 5.695 125.330 119.600 0.058 0.000 2.093 68 M HA 0.590 5.070 4.480 -0.001 0.000 0.297 68 M C 0.188 176.518 176.300 0.050 0.000 0.938 68 M CA 0.000 55.329 55.300 0.049 0.000 0.920 68 M CB 1.205 33.835 32.600 0.049 0.000 1.517 68 M HN 0.727 nan 8.290 nan 0.000 0.427 69 G N 3.727 112.545 108.800 0.030 0.000 2.171 69 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.238 69 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.238 69 G C -0.734 174.159 174.900 -0.013 0.000 1.039 69 G CA 0.155 45.259 45.100 0.007 0.000 0.759 69 G HN 0.949 nan 8.290 nan 0.000 0.501 70 L N 0.677 121.915 121.223 0.025 0.000 2.367 70 L HA 0.658 4.997 4.340 -0.001 0.000 0.275 70 L C 0.267 177.140 176.870 0.005 0.000 1.129 70 L CA -0.478 54.385 54.840 0.039 0.000 0.839 70 L CB 1.538 43.657 42.059 0.100 0.000 1.133 70 L HN 0.124 nan 8.230 nan 0.000 0.453 71 V N 5.666 125.567 119.914 -0.022 0.000 2.347 71 V HA 0.362 4.481 4.120 -0.001 0.000 0.280 71 V C -0.235 175.859 176.094 0.001 0.000 1.021 71 V CA -0.470 61.820 62.300 -0.016 0.000 0.847 71 V CB 1.021 32.821 31.823 -0.039 0.000 0.990 71 V HN 0.951 nan 8.190 nan 0.000 0.444 72 C N 4.785 124.093 119.300 0.014 0.000 2.431 72 C HA 0.785 5.245 4.460 -0.001 0.000 0.321 72 C C 0.046 175.048 174.990 0.020 0.000 1.202 72 C CA -0.234 58.797 59.018 0.021 0.000 1.398 72 C CB 1.085 28.844 27.740 0.032 0.000 2.047 72 C HN 0.874 nan 8.230 nan 0.000 0.465 73 S N 5.649 121.353 115.700 0.007 0.000 2.552 73 S HA 0.850 5.320 4.470 -0.001 0.000 0.314 73 S C -1.370 173.227 174.600 -0.006 0.000 1.099 73 S CA -0.460 57.751 58.200 0.018 0.000 1.070 73 S CB 0.561 63.758 63.200 -0.005 0.000 0.998 73 S HN 0.666 nan 8.310 nan 0.000 0.474 74 L N 5.184 126.454 121.223 0.079 0.000 2.365 74 L HA 0.596 4.936 4.340 -0.001 0.000 0.273 74 L C 0.295 177.332 176.870 0.279 0.000 1.000 74 L CA -0.355 54.539 54.840 0.089 0.000 0.819 74 L CB 1.537 43.641 42.059 0.075 0.000 1.284 74 L HN 0.818 nan 8.230 nan 0.000 0.418 75 H N -0.223 118.851 119.070 0.007 0.000 2.915 75 H HA 0.485 5.040 4.556 -0.001 0.000 0.298 75 H C -0.206 175.127 175.328 0.009 0.000 1.516 75 H CA -1.210 54.841 56.048 0.006 0.000 1.480 75 H CB 1.585 31.347 29.762 -0.000 0.000 1.847 75 H HN 0.479 nan 8.280 nan 0.000 0.806 76 S N 1.220 116.992 115.700 0.121 0.000 2.552 76 S HA -0.092 4.378 4.470 -0.001 0.000 0.289 76 S C 0.180 174.815 174.600 0.059 0.000 1.304 76 S CA 0.367 58.603 58.200 0.060 0.000 1.063 76 S CB -0.142 63.077 63.200 0.032 0.000 0.848 76 S HN 0.716 nan 8.310 nan 0.000 0.499 77 D N -0.705 119.721 120.400 0.043 0.000 3.076 77 D HA -0.164 4.476 4.640 -0.001 0.000 0.218 77 D C -0.169 176.152 176.300 0.034 0.000 1.156 77 D CA 0.668 54.688 54.000 0.033 0.000 0.921 77 D CB -1.819 38.997 40.800 0.027 0.000 1.113 77 D HN 0.456 nan 8.370 nan 0.000 0.418 78 C N 0.499 119.825 119.300 0.045 0.000 2.382 78 C HA 0.618 5.078 4.460 -0.001 0.000 0.363 78 C C 0.835 175.847 174.990 0.037 0.000 1.213 78 C CA -0.198 58.843 59.018 0.039 0.000 2.363 78 C CB 1.763 29.530 27.740 0.044 0.000 2.397 78 C HN 0.208 nan 8.230 nan 0.000 0.573 79 S N 1.275 116.995 115.700 0.033 0.000 2.614 79 S HA 0.620 5.090 4.470 -0.001 0.000 0.288 79 S C -1.209 173.418 174.600 0.044 0.000 1.137 79 S CA -0.373 57.850 58.200 0.039 0.000 0.992 79 S CB 1.381 64.598 63.200 0.028 0.000 1.026 79 S HN 0.560 nan 8.310 nan 0.000 0.486 80 L N 3.801 125.061 121.223 0.062 0.000 2.325 80 L HA 0.570 4.910 4.340 -0.001 0.000 0.281 80 L C -0.995 175.944 176.870 0.115 0.000 1.004 80 L CA 0.025 54.906 54.840 0.068 0.000 0.823 80 L CB 1.320 43.411 42.059 0.054 0.000 1.236 80 L HN 0.663 nan 8.230 nan 0.000 0.415 81 Q N 6.336 126.209 119.800 0.123 0.000 2.321 81 Q HA 0.605 4.944 4.340 -0.001 0.000 0.270 81 Q C -1.358 174.747 176.000 0.175 0.000 1.032 81 Q CA -0.466 55.465 55.803 0.214 0.000 0.784 81 Q CB 2.804 31.640 28.738 0.163 0.000 1.264 81 Q HN 0.617 nan 8.270 nan 0.000 0.448 82 I N 2.559 123.249 120.570 0.200 0.000 2.439 82 I HA 0.224 4.394 4.170 -0.001 0.000 0.285 82 I C -0.168 176.033 176.117 0.140 0.000 1.021 82 I CA -0.815 60.553 61.300 0.113 0.000 1.091 82 I CB 1.611 39.633 38.000 0.037 0.000 1.242 82 I HN 0.373 nan 8.210 nan 0.000 0.439 83 Q N 3.362 123.251 119.800 0.147 0.000 2.237 83 Q HA 0.563 4.902 4.340 -0.001 0.000 0.219 83 Q C 0.118 176.183 176.000 0.108 0.000 0.999 83 Q CA -0.620 55.285 55.803 0.169 0.000 0.959 83 Q CB 1.296 30.129 28.738 0.158 0.000 1.173 83 Q HN 0.728 nan 8.270 nan 0.000 0.527 84 A N 0.813 123.699 122.820 0.110 0.000 2.498 84 A HA 0.094 4.414 4.320 -0.001 0.000 0.239 84 A C 0.291 177.919 177.584 0.073 0.000 1.068 84 A CA 0.464 52.547 52.037 0.076 0.000 0.766 84 A CB -0.108 18.938 19.000 0.077 0.000 1.003 84 A HN 0.751 nan 8.150 nan 0.000 0.497 85 K N -0.636 119.797 120.400 0.054 0.000 3.500 85 K HA -0.138 4.182 4.320 -0.001 0.000 0.313 85 K C 0.172 176.817 176.600 0.075 0.000 1.338 85 K CA 1.289 57.613 56.287 0.061 0.000 0.963 85 K CB -2.290 30.253 32.500 0.072 0.000 1.267 85 K HN 0.760 nan 8.250 nan 0.000 0.448 86 T N 2.021 116.615 114.554 0.068 0.000 2.930 86 T HA 0.198 4.547 4.350 -0.001 0.000 0.306 86 T C 0.491 175.212 174.700 0.034 0.000 1.045 86 T CA 0.560 62.697 62.100 0.062 0.000 1.134 86 T CB 0.891 69.786 68.868 0.046 0.000 0.961 86 T HN 0.311 nan 8.240 nan 0.000 0.545 87 T N 1.396 115.967 114.554 0.029 0.000 2.863 87 T HA 0.788 5.138 4.350 -0.001 0.000 0.285 87 T C -0.597 174.097 174.700 -0.010 0.000 1.009 87 T CA -1.062 61.046 62.100 0.013 0.000 0.989 87 T CB 1.137 70.016 68.868 0.020 0.000 1.004 87 T HN 0.483 nan 8.240 nan 0.000 0.455 88 M N 2.020 121.626 119.600 0.010 0.000 2.271 88 M HA 0.544 5.024 4.480 -0.001 0.000 0.285 88 M C 0.500 176.885 176.300 0.142 0.000 1.059 88 M CA -0.751 54.568 55.300 0.032 0.000 0.940 88 M CB 2.569 35.152 32.600 -0.027 0.000 1.636 88 M HN 0.997 nan 8.290 nan 0.000 0.460 89 G N 1.662 110.602 108.800 0.233 0.000 2.531 89 G HA2 0.354 4.313 3.960 -0.001 0.000 0.253 89 G HA3 0.354 4.313 3.960 -0.001 0.000 0.253 89 G C -0.411 174.603 174.900 0.191 0.000 1.439 89 G CA -0.775 44.446 45.100 0.201 0.000 1.056 89 G HN 0.795 nan 8.290 nan 0.000 0.555 90 N N -0.260 118.464 118.700 0.041 0.000 2.492 90 N HA 0.446 5.185 4.740 -0.001 0.000 0.260 90 N C 0.241 175.406 175.510 -0.576 0.000 1.215 90 N CA 0.673 53.624 53.050 -0.166 0.000 0.923 90 N CB 0.779 39.153 38.487 -0.188 0.000 1.092 90 N HN 0.777 nan 8.380 nan 0.000 0.448 91 G N 0.784 109.174 108.800 -0.684 0.000 2.342 91 G HA2 0.224 4.183 3.960 -0.001 0.000 0.297 91 G HA3 0.224 4.183 3.960 -0.001 0.000 0.297 91 G C -1.971 172.579 174.900 -0.583 0.000 1.313 91 G CA -0.722 43.636 45.100 -1.236 0.000 0.830 91 G HN 0.499 nan 8.290 nan 0.000 0.506 92 E N -0.597 119.350 120.200 -0.420 0.000 2.256 92 E HA 0.615 4.965 4.350 -0.001 0.000 0.268 92 E C -1.150 175.475 176.600 0.042 0.000 0.877 92 E CA -0.610 55.722 56.400 -0.113 0.000 0.757 92 E CB 2.898 32.525 29.700 -0.121 0.000 1.183 92 E HN 0.399 nan 8.360 nan 0.000 0.418 93 I N 1.879 122.483 120.570 0.057 0.000 2.499 93 I HA 0.336 4.506 4.170 -0.001 0.000 0.288 93 I C -0.763 175.355 176.117 0.002 0.000 1.048 93 I CA -0.539 60.794 61.300 0.055 0.000 1.062 93 I CB 2.329 40.375 38.000 0.077 0.000 1.238 93 I HN 0.402 nan 8.210 nan 0.000 0.426 94 T N 6.878 121.418 114.554 -0.024 0.000 2.848 94 T HA 0.663 5.013 4.350 -0.001 0.000 0.285 94 T C -0.423 174.231 174.700 -0.077 0.000 0.995 94 T CA -0.397 61.662 62.100 -0.069 0.000 0.970 94 T CB 1.467 70.281 68.868 -0.090 0.000 0.976 94 T HN 0.272 nan 8.240 nan 0.000 0.441 95 I N 2.195 122.703 120.570 -0.103 0.000 2.533 95 I HA 0.817 4.987 4.170 -0.001 0.000 0.290 95 I C -0.010 176.025 176.117 -0.137 0.000 1.056 95 I CA -0.992 60.259 61.300 -0.082 0.000 1.057 95 I CB 1.789 39.772 38.000 -0.029 0.000 1.240 95 I HN 0.762 nan 8.210 nan 0.000 0.423 96 A N 3.714 126.470 122.820 -0.106 0.000 2.525 96 A HA 0.699 5.019 4.320 -0.001 0.000 0.291 96 A C -0.233 177.343 177.584 -0.013 0.000 1.268 96 A CA -0.501 51.485 52.037 -0.085 0.000 0.712 96 A CB 1.057 19.963 19.000 -0.158 0.000 1.320 96 A HN 0.797 nan 8.150 nan 0.000 0.456 97 E N 0.043 120.255 120.200 0.020 0.000 2.476 97 E HA -0.216 4.134 4.350 -0.001 0.000 0.251 97 E C -0.660 175.961 176.600 0.035 0.000 1.130 97 E CA 0.800 57.221 56.400 0.035 0.000 0.736 97 E CB -1.671 28.049 29.700 0.034 0.000 1.298 97 E HN 0.644 nan 8.360 nan 0.000 0.400 98 K N -2.645 117.778 120.400 0.038 0.000 3.071 98 K HA -0.216 4.104 4.320 -0.001 0.000 0.265 98 K C 0.405 177.018 176.600 0.021 0.000 1.060 98 K CA 0.857 57.163 56.287 0.032 0.000 0.767 98 K CB -1.719 30.798 32.500 0.028 0.000 1.241 98 K HN 0.452 nan 8.250 nan 0.000 0.486 99 G N 0.696 109.507 108.800 0.017 0.000 2.705 99 G HA2 0.600 4.560 3.960 -0.001 0.000 0.299 99 G HA3 0.600 4.560 3.960 -0.001 0.000 0.299 99 G C -1.084 173.823 174.900 0.011 0.000 1.315 99 G CA -0.596 44.511 45.100 0.011 0.000 1.045 99 G HN 0.086 nan 8.290 nan 0.000 0.517 100 K N -0.801 119.605 120.400 0.009 0.000 2.464 100 K HA 0.637 4.957 4.320 -0.001 0.000 0.253 100 K C -1.426 175.181 176.600 0.013 0.000 0.933 100 K CA -0.694 55.601 56.287 0.012 0.000 0.801 100 K CB 1.971 34.477 32.500 0.010 0.000 1.271 100 K HN 0.354 nan 8.250 nan 0.000 0.430 101 I N 2.858 123.439 120.570 0.018 0.000 2.498 101 I HA 0.266 4.436 4.170 -0.001 0.000 0.290 101 I C -0.735 175.399 176.117 0.028 0.000 1.032 101 I CA -0.766 60.545 61.300 0.018 0.000 1.073 101 I CB 2.164 40.172 38.000 0.013 0.000 1.251 101 I HN 0.698 nan 8.210 nan 0.000 0.426 102 S N 6.784 122.501 115.700 0.028 0.000 2.521 102 S HA 0.785 5.254 4.470 -0.001 0.000 0.295 102 S C -0.888 173.735 174.600 0.038 0.000 1.098 102 S CA -0.714 57.510 58.200 0.040 0.000 0.999 102 S CB 1.963 65.185 63.200 0.037 0.000 1.034 102 S HN 0.472 nan 8.310 nan 0.000 0.483 103 I N 2.513 123.112 120.570 0.048 0.000 2.436 103 I HA 0.535 4.705 4.170 -0.001 0.000 0.289 103 I C 0.996 177.156 176.117 0.071 0.000 1.010 103 I CA -0.790 60.534 61.300 0.041 0.000 1.098 103 I CB 1.968 39.972 38.000 0.007 0.000 1.266 103 I HN 0.924 nan 8.210 nan 0.000 0.434 104 G N 4.964 113.814 108.800 0.083 0.000 2.516 104 G HA2 0.323 4.283 3.960 -0.001 0.000 0.276 104 G HA3 0.323 4.283 3.960 -0.001 0.000 0.276 104 G C -0.319 174.655 174.900 0.123 0.000 1.390 104 G CA -0.629 44.534 45.100 0.106 0.000 1.050 104 G HN 0.528 nan 8.290 nan 0.000 0.519 105 K N -0.138 120.344 120.400 0.137 0.000 2.270 105 K HA 0.215 4.535 4.320 -0.001 0.000 0.276 105 K C -0.187 176.529 176.600 0.193 0.000 1.023 105 K CA 0.174 56.546 56.287 0.142 0.000 0.955 105 K CB 0.800 33.372 32.500 0.120 0.000 0.975 105 K HN 0.533 nan 8.250 nan 0.000 0.471 106 D N 0.947 121.455 120.400 0.179 0.000 2.723 106 D HA -0.177 4.463 4.640 -0.001 0.000 0.236 106 D C -0.927 175.558 176.300 0.307 0.000 1.138 106 D CA 0.340 54.480 54.000 0.232 0.000 0.676 106 D CB -1.188 39.778 40.800 0.277 0.000 1.069 106 D HN 0.438 nan 8.370 nan 0.000 0.430 107 C N 0.381 119.817 119.300 0.226 0.000 2.500 107 C HA 0.672 5.132 4.460 -0.001 0.000 0.367 107 C C 0.970 176.044 174.990 0.140 0.000 1.283 107 C CA -0.650 58.493 59.018 0.209 0.000 2.456 107 C CB 0.920 28.719 27.740 0.098 0.000 2.457 107 C HN 0.578 nan 8.230 nan 0.000 0.632 108 M N 2.618 122.228 119.600 0.016 0.000 2.067 108 M HA 0.500 4.980 4.480 -0.001 0.000 0.286 108 M C -1.880 174.368 176.300 -0.087 0.000 0.922 108 M CA -0.372 54.867 55.300 -0.100 0.000 0.937 108 M CB 0.463 32.854 32.600 -0.348 0.000 1.550 108 M HN 0.453 nan 8.290 nan 0.000 0.433 109 L N 4.530 125.707 121.223 -0.076 0.000 2.277 109 L HA 0.691 5.031 4.340 -0.001 0.000 0.284 109 L C 0.196 177.111 176.870 0.075 0.000 1.028 109 L CA 0.010 54.795 54.840 -0.093 0.000 0.835 109 L CB 1.256 43.054 42.059 -0.435 0.000 1.215 109 L HN 0.778 nan 8.230 nan 0.000 0.425 110 A N 2.171 125.086 122.820 0.158 0.000 2.313 110 A HA 0.316 4.636 4.320 -0.001 0.000 0.261 110 A C -0.148 177.591 177.584 0.258 0.000 1.090 110 A CA -0.369 51.787 52.037 0.200 0.000 0.807 110 A CB -0.149 18.979 19.000 0.213 0.000 1.055 110 A HN 0.793 nan 8.150 nan 0.000 0.492 111 H N -0.504 118.622 119.070 0.095 0.000 3.195 111 H HA 0.231 4.787 4.556 -0.001 0.000 0.302 111 H C 1.345 176.646 175.328 -0.044 0.000 0.950 111 H CA 1.955 58.014 56.048 0.018 0.000 1.398 111 H CB 0.121 29.879 29.762 -0.006 0.000 1.377 111 H HN 1.598 nan 8.280 nan 0.000 0.572 112 G N 3.391 111.844 108.800 -0.578 0.000 2.131 112 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.223 112 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.223 112 G C -0.115 174.590 174.900 -0.325 0.000 0.990 112 G CA 0.005 44.799 45.100 -0.511 0.000 0.671 112 G HN 0.933 nan 8.290 nan 0.000 0.521 113 Y N -0.056 120.146 120.300 -0.162 0.000 2.397 113 Y HA 0.707 5.257 4.550 -0.000 0.000 0.335 113 Y C 0.366 176.199 175.900 -0.111 0.000 1.213 113 Y CA -0.703 57.324 58.100 -0.121 0.000 1.391 113 Y CB 0.955 39.361 38.460 -0.090 0.000 1.293 113 Y HN 0.255 nan 8.280 nan 0.000 0.557 114 E N 4.223 124.446 120.200 0.039 0.000 2.265 114 E HA 0.521 4.871 4.350 -0.001 0.000 0.262 114 E C -1.911 174.715 176.600 0.043 0.000 0.889 114 E CA -0.679 55.721 56.400 0.000 0.000 0.789 114 E CB 1.119 30.782 29.700 -0.062 0.000 1.221 114 E HN 0.856 nan 8.360 nan 0.000 0.414 115 I N 5.041 125.653 120.570 0.069 0.000 2.466 115 I HA 0.512 4.681 4.170 -0.001 0.000 0.289 115 I C -0.454 175.666 176.117 0.006 0.000 1.026 115 I CA -0.759 60.562 61.300 0.035 0.000 1.078 115 I CB 1.741 39.771 38.000 0.050 0.000 1.249 115 I HN 0.494 nan 8.210 nan 0.000 0.429 116 R N 3.769 124.259 120.500 -0.017 0.000 2.707 116 R HA 0.436 4.776 4.340 -0.001 0.000 0.272 116 R C -0.801 175.483 176.300 -0.026 0.000 1.011 116 R CA -0.892 55.191 56.100 -0.028 0.000 0.893 116 R CB 1.097 31.373 30.300 -0.041 0.000 1.233 116 R HN 0.579 nan 8.270 nan 0.000 0.464 117 N N 0.566 119.249 118.700 -0.028 0.000 2.214 117 N HA 0.029 4.769 4.740 -0.001 0.000 0.214 117 N C -0.933 174.564 175.510 -0.021 0.000 1.132 117 N CA -0.166 52.874 53.050 -0.018 0.000 0.856 117 N CB 1.209 39.689 38.487 -0.011 0.000 1.020 117 N HN 0.615 nan 8.380 nan 0.000 0.509 118 T N -0.886 113.646 114.554 -0.036 0.000 2.923 118 T HA 0.242 4.592 4.350 -0.001 0.000 0.311 118 T C -0.851 173.821 174.700 -0.048 0.000 1.183 118 T CA -0.462 61.610 62.100 -0.046 0.000 1.020 118 T CB 1.468 70.292 68.868 -0.073 0.000 1.165 118 T HN -0.165 nan 8.240 nan 0.000 0.482 119 D N 2.488 122.860 120.400 -0.046 0.000 2.347 119 D HA 0.132 4.772 4.640 -0.001 0.000 0.213 119 D C 1.463 177.734 176.300 -0.047 0.000 0.985 119 D CA 0.383 54.367 54.000 -0.027 0.000 0.879 119 D CB 0.068 40.859 40.800 -0.014 0.000 0.919 119 D HN 0.642 nan 8.370 nan 0.000 0.526 120 M N -0.970 118.548 119.600 -0.136 0.000 2.912 120 M HA -0.235 4.245 4.480 -0.001 0.000 0.183 120 M C -0.753 175.153 176.300 -0.657 0.000 0.641 120 M CA 1.401 56.503 55.300 -0.330 0.000 0.699 120 M CB -0.566 31.860 32.600 -0.291 0.000 2.519 120 M HN 0.166 nan 8.290 nan 0.000 0.278 121 H N -1.364 117.677 119.070 -0.048 0.000 2.961 121 H HA 0.605 5.161 4.556 -0.001 0.000 0.371 121 H C -2.619 172.635 175.328 -0.123 0.000 1.190 121 H CA -1.488 54.525 56.048 -0.057 0.000 1.138 121 H CB 1.510 31.253 29.762 -0.032 0.000 1.816 121 H HN 0.001 nan 8.280 nan 0.000 0.551 122 P HA 0.377 nan 4.420 nan 0.000 0.282 122 P C -0.385 176.655 177.300 -0.433 0.000 1.249 122 P CA -0.351 62.528 63.100 -0.368 0.000 0.806 122 P CB 1.507 32.864 31.700 -0.570 0.000 0.984 123 I N 2.500 122.765 120.570 -0.507 0.000 2.498 123 I HA 0.367 4.537 4.170 -0.001 0.000 0.290 123 I C -0.517 175.349 176.117 -0.419 0.000 1.032 123 I CA -0.888 60.210 61.300 -0.337 0.000 1.073 123 I CB 1.507 39.420 38.000 -0.145 0.000 1.251 123 I HN 0.287 nan 8.210 nan 0.000 0.426 124 Y N 2.688 122.974 120.300 -0.022 0.000 2.524 124 Y HA 0.403 4.952 4.550 -0.001 0.000 0.344 124 Y C 0.502 176.396 175.900 -0.010 0.000 1.012 124 Y CA -0.962 57.125 58.100 -0.021 0.000 1.068 124 Y CB 1.923 40.374 38.460 -0.015 0.000 1.249 124 Y HN 0.437 nan 8.280 nan 0.000 0.468 125 S N 1.623 117.421 115.700 0.163 0.000 2.528 125 S HA 0.113 4.583 4.470 -0.001 0.000 0.277 125 S C 0.775 175.423 174.600 0.081 0.000 1.297 125 S CA -0.527 57.729 58.200 0.094 0.000 1.052 125 S CB 0.292 63.533 63.200 0.068 0.000 0.917 125 S HN 0.666 nan 8.310 nan 0.000 0.492 126 L N 4.526 125.783 121.223 0.056 0.000 2.275 126 L HA 0.113 4.453 4.340 -0.001 0.000 0.215 126 L C 2.334 179.217 176.870 0.021 0.000 1.119 126 L CA 1.512 56.371 54.840 0.033 0.000 0.790 126 L CB -1.014 41.061 42.059 0.026 0.000 0.919 126 L HN 0.802 nan 8.230 nan 0.000 0.443 127 E N 0.449 120.664 120.200 0.025 0.000 2.107 127 E HA -0.157 4.193 4.350 -0.001 0.000 0.191 127 E C 1.394 178.004 176.600 0.017 0.000 0.982 127 E CA 1.434 57.845 56.400 0.019 0.000 0.809 127 E CB 0.070 29.782 29.700 0.019 0.000 0.756 127 E HN 0.650 nan 8.360 nan 0.000 0.459 128 N N -2.537 116.178 118.700 0.025 0.000 2.082 128 N HA 0.160 4.900 4.740 -0.001 0.000 0.228 128 N C 0.979 176.503 175.510 0.022 0.000 1.341 128 N CA 0.682 53.745 53.050 0.022 0.000 0.873 128 N CB 0.550 39.054 38.487 0.027 0.000 1.137 128 N HN 0.186 nan 8.380 nan 0.000 0.505 129 G N -0.107 108.709 108.800 0.027 0.000 2.199 129 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.254 129 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.254 129 G C -0.396 174.551 174.900 0.079 0.000 0.982 129 G CA 0.217 45.321 45.100 0.005 0.000 0.632 129 G HN 0.350 nan 8.290 nan 0.000 0.529 130 E N 0.559 120.828 120.200 0.115 0.000 2.373 130 E HA 0.324 4.674 4.350 -0.001 0.000 0.267 130 E C 0.858 177.591 176.600 0.222 0.000 1.032 130 E CA -0.585 55.912 56.400 0.161 0.000 0.889 130 E CB 0.847 30.617 29.700 0.117 0.000 0.984 130 E HN 0.505 nan 8.360 nan 0.000 0.425 131 R N 1.992 122.621 120.500 0.215 0.000 2.522 131 R HA -0.002 4.338 4.340 -0.001 0.000 0.284 131 R C 0.815 177.060 176.300 -0.092 0.000 1.032 131 R CA 0.324 56.392 56.100 -0.054 0.000 1.049 131 R CB 0.037 30.158 30.300 -0.298 0.000 0.956 131 R HN 0.550 nan 8.270 nan 0.000 0.422 132 I N 0.465 120.953 120.570 -0.136 0.000 4.147 132 I HA 0.291 4.461 4.170 -0.001 0.000 0.329 132 I C -0.189 175.887 176.117 -0.069 0.000 1.424 132 I CA -0.334 60.939 61.300 -0.045 0.000 1.127 132 I CB 0.520 38.517 38.000 -0.004 0.000 1.128 132 I HN 0.552 nan 8.210 nan 0.000 0.417 133 N N 0.218 118.812 118.700 -0.177 0.000 2.553 133 N HA 0.100 4.840 4.740 -0.001 0.000 0.298 133 N C -0.413 175.022 175.510 -0.125 0.000 1.596 133 N CA -0.390 52.591 53.050 -0.114 0.000 0.910 133 N CB -0.576 37.843 38.487 -0.112 0.000 1.336 133 N HN 0.238 nan 8.380 nan 0.000 0.497 134 H N 0.481 119.527 119.070 -0.040 0.000 3.016 134 H HA 0.079 4.635 4.556 -0.001 0.000 0.345 134 H C 1.192 176.505 175.328 -0.025 0.000 1.066 134 H CA 1.102 57.132 56.048 -0.030 0.000 1.390 134 H CB 0.640 30.392 29.762 -0.016 0.000 1.344 134 H HN 0.424 nan 8.280 nan 0.000 0.605 135 G N 2.135 110.996 108.800 0.102 0.000 2.559 135 G HA2 0.160 4.120 3.960 -0.001 0.000 0.235 135 G HA3 0.160 4.120 3.960 -0.001 0.000 0.235 135 G C -0.313 174.617 174.900 0.050 0.000 1.266 135 G CA -0.240 44.889 45.100 0.048 0.000 0.847 135 G HN 0.515 nan 8.290 nan 0.000 0.583 136 K N 1.020 121.437 120.400 0.028 0.000 2.501 136 K HA 0.206 4.526 4.320 -0.001 0.000 0.252 136 K C -1.278 175.331 176.600 0.014 0.000 0.934 136 K CA -0.946 55.355 56.287 0.023 0.000 0.797 136 K CB 2.150 34.666 32.500 0.026 0.000 1.270 136 K HN 0.405 nan 8.250 nan 0.000 0.431 137 D N 1.235 121.642 120.400 0.012 0.000 2.400 137 D HA 0.081 4.721 4.640 -0.001 0.000 0.238 137 D C -0.338 175.970 176.300 0.013 0.000 1.157 137 D CA 0.060 54.066 54.000 0.010 0.000 0.889 137 D CB 0.885 41.691 40.800 0.009 0.000 1.199 137 D HN -0.001 nan 8.370 nan 0.000 0.436 138 V N 2.522 122.443 119.914 0.013 0.000 2.459 138 V HA 0.405 4.524 4.120 -0.001 0.000 0.295 138 V C 0.237 176.343 176.094 0.020 0.000 1.029 138 V CA -0.660 61.649 62.300 0.016 0.000 0.874 138 V CB 1.362 33.190 31.823 0.009 0.000 0.985 138 V HN 0.327 nan 8.190 nan 0.000 0.438 139 I N 6.016 126.603 120.570 0.028 0.000 2.439 139 I HA 0.484 4.653 4.170 -0.001 0.000 0.283 139 I C -0.723 175.419 176.117 0.041 0.000 1.023 139 I CA -0.275 61.045 61.300 0.034 0.000 1.100 139 I CB 1.784 39.805 38.000 0.036 0.000 1.238 139 I HN 0.422 nan 8.210 nan 0.000 0.445 140 I N 5.358 125.950 120.570 0.038 0.000 2.339 140 I HA 0.386 4.556 4.170 -0.001 0.000 0.290 140 I C 1.086 177.241 176.117 0.064 0.000 0.994 140 I CA -0.257 61.068 61.300 0.042 0.000 1.191 140 I CB 1.562 39.572 38.000 0.017 0.000 1.343 140 I HN 0.614 nan 8.210 nan 0.000 0.458 141 G N 5.268 114.117 108.800 0.083 0.000 2.611 141 G HA2 0.091 4.051 3.960 -0.001 0.000 0.273 141 G HA3 0.091 4.051 3.960 -0.001 0.000 0.273 141 G C 0.052 175.035 174.900 0.139 0.000 1.305 141 G CA -0.583 44.581 45.100 0.106 0.000 1.010 141 G HN 0.611 nan 8.290 nan 0.000 0.509 142 N N -0.456 118.344 118.700 0.166 0.000 2.508 142 N HA 0.088 4.828 4.740 -0.001 0.000 0.264 142 N C 0.363 176.072 175.510 0.333 0.000 1.216 142 N CA 0.186 53.371 53.050 0.225 0.000 0.943 142 N CB 0.408 39.023 38.487 0.213 0.000 1.113 142 N HN 0.751 nan 8.380 nan 0.000 0.447 143 H N -1.258 117.959 119.070 0.245 0.000 2.677 143 H HA -0.153 4.402 4.556 -0.000 0.000 0.321 143 H C -1.327 174.327 175.328 0.544 0.000 1.171 143 H CA 0.179 56.405 56.048 0.296 0.000 1.139 143 H CB -1.294 28.483 29.762 0.026 0.000 1.515 143 H HN 0.193 nan 8.280 nan 0.000 0.423 144 V N 1.531 121.666 119.914 0.367 0.000 2.427 144 V HA 0.190 4.310 4.120 -0.001 0.000 0.286 144 V C 0.120 176.226 176.094 0.021 0.000 1.034 144 V CA -0.228 62.208 62.300 0.226 0.000 0.893 144 V CB 1.218 33.098 31.823 0.096 0.000 0.982 144 V HN 0.533 nan 8.190 nan 0.000 0.452 145 W N 7.084 128.005 121.300 -0.632 0.000 2.329 145 W HA 0.605 5.264 4.660 -0.001 0.000 0.312 145 W C -1.201 175.003 176.519 -0.525 0.000 1.054 145 W CA -1.757 55.008 57.345 -0.966 0.000 1.245 145 W CB 0.818 29.153 29.460 -1.875 0.000 1.255 145 W HN 0.398 nan 8.180 nan 0.000 0.436 146 L N 7.695 128.857 121.223 -0.101 0.000 2.260 146 L HA 0.466 4.806 4.340 -0.001 0.000 0.289 146 L C 1.340 178.104 176.870 -0.176 0.000 1.057 146 L CA -0.699 54.021 54.840 -0.199 0.000 0.811 146 L CB 0.346 42.340 42.059 -0.109 0.000 1.184 146 L HN 0.604 nan 8.230 nan 0.000 0.429 147 G N 3.334 111.856 108.800 -0.463 0.000 2.712 147 G HA2 0.192 4.152 3.960 -0.001 0.000 0.258 147 G HA3 0.192 4.152 3.960 -0.001 0.000 0.258 147 G C 0.102 174.942 174.900 -0.100 0.000 1.241 147 G CA -0.640 44.282 45.100 -0.296 0.000 0.923 147 G HN 0.621 nan 8.290 nan 0.000 0.548 148 R N -0.374 120.097 120.500 -0.048 0.000 2.679 148 R HA 0.061 4.401 4.340 -0.001 0.000 0.268 148 R C 0.247 176.404 176.300 -0.239 0.000 1.044 148 R CA 0.617 56.683 56.100 -0.057 0.000 1.105 148 R CB -0.005 30.286 30.300 -0.015 0.000 0.989 148 R HN 0.714 nan 8.270 nan 0.000 0.447 149 N N -1.087 117.489 118.700 -0.208 0.000 2.725 149 N HA -0.173 4.567 4.740 -0.001 0.000 0.251 149 N C -1.307 174.066 175.510 -0.229 0.000 1.031 149 N CA 0.260 53.136 53.050 -0.289 0.000 0.720 149 N CB -0.872 37.289 38.487 -0.544 0.000 0.930 149 N HN 0.161 nan 8.380 nan 0.000 0.543 150 V N 0.357 120.193 119.914 -0.130 0.000 2.481 150 V HA 0.455 4.574 4.120 -0.001 0.000 0.286 150 V C 0.684 176.743 176.094 -0.058 0.000 1.042 150 V CA -0.166 62.077 62.300 -0.096 0.000 0.928 150 V CB 1.977 33.741 31.823 -0.099 0.000 0.986 150 V HN 0.219 nan 8.190 nan 0.000 0.462 151 T N 6.226 120.737 114.554 -0.073 0.000 2.792 151 T HA 0.575 4.924 4.350 -0.001 0.000 0.280 151 T C -0.545 174.098 174.700 -0.096 0.000 0.990 151 T CA -0.281 61.772 62.100 -0.080 0.000 0.960 151 T CB 0.822 69.627 68.868 -0.106 0.000 0.939 151 T HN 0.270 nan 8.240 nan 0.000 0.439 152 I N 4.715 125.242 120.570 -0.070 0.000 2.382 152 I HA 0.411 4.580 4.170 -0.001 0.000 0.286 152 I C 0.051 176.122 176.117 -0.077 0.000 1.002 152 I CA -0.606 60.654 61.300 -0.066 0.000 1.135 152 I CB 1.062 39.044 38.000 -0.030 0.000 1.288 152 I HN 0.490 nan 8.210 nan 0.000 0.448 153 L N 5.121 126.275 121.223 -0.114 0.000 2.544 153 L HA 0.478 4.818 4.340 -0.001 0.000 0.256 153 L C 0.809 177.655 176.870 -0.040 0.000 1.097 153 L CA -1.128 53.650 54.840 -0.104 0.000 0.812 153 L CB 0.791 42.733 42.059 -0.196 0.000 1.440 153 L HN 0.539 nan 8.230 nan 0.000 0.496 154 K N -0.117 120.271 120.400 -0.019 0.000 2.414 154 K HA 0.269 4.589 4.320 -0.001 0.000 0.272 154 K C 0.704 177.314 176.600 0.017 0.000 0.993 154 K CA 0.314 56.601 56.287 0.001 0.000 0.964 154 K CB 0.322 32.826 32.500 0.006 0.000 0.925 154 K HN 0.770 nan 8.250 nan 0.000 0.487 155 G N 0.841 109.651 108.800 0.017 0.000 2.205 155 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.261 155 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.261 155 G C 0.019 174.935 174.900 0.026 0.000 0.980 155 G CA 0.070 45.183 45.100 0.022 0.000 0.632 155 G HN 0.522 nan 8.290 nan 0.000 0.533 156 V N 1.333 121.265 119.914 0.030 0.000 2.508 156 V HA 0.375 4.495 4.120 -0.001 0.000 0.281 156 V C 0.897 177.024 176.094 0.055 0.000 1.041 156 V CA -0.046 62.284 62.300 0.050 0.000 1.016 156 V CB 1.016 32.872 31.823 0.056 0.000 0.984 156 V HN 0.447 nan 8.190 nan 0.000 0.478 157 C N 6.959 126.301 119.300 0.071 0.000 2.322 157 C HA 0.605 5.064 4.460 -0.001 0.000 0.324 157 C C 0.155 175.220 174.990 0.126 0.000 1.284 157 C CA -0.858 58.206 59.018 0.077 0.000 1.606 157 C CB -0.071 27.705 27.740 0.060 0.000 2.251 157 C HN 0.692 nan 8.230 nan 0.000 0.502 158 I N 5.103 125.737 120.570 0.107 0.000 2.339 158 I HA 0.319 4.489 4.170 -0.001 0.000 0.290 158 I C -2.149 174.029 176.117 0.102 0.000 0.994 158 I CA -1.773 59.595 61.300 0.113 0.000 1.191 158 I CB 1.431 39.468 38.000 0.061 0.000 1.343 158 I HN 0.316 nan 8.210 nan 0.000 0.458 159 P HA 0.046 nan 4.420 nan 0.000 0.271 159 P C -0.772 176.598 177.300 0.116 0.000 1.244 159 P CA -0.345 62.821 63.100 0.110 0.000 0.793 159 P CB 0.348 32.116 31.700 0.114 0.000 0.984 160 N N 1.814 120.592 118.700 0.131 0.000 2.441 160 N HA -0.037 4.703 4.740 -0.001 0.000 0.251 160 N C 0.499 176.121 175.510 0.186 0.000 1.242 160 N CA 0.455 53.609 53.050 0.173 0.000 0.898 160 N CB -0.770 37.827 38.487 0.183 0.000 1.100 160 N HN 0.500 nan 8.380 nan 0.000 0.443 161 N N -0.447 118.399 118.700 0.243 0.000 2.727 161 N HA -0.182 4.558 4.740 -0.001 0.000 0.251 161 N C -1.840 173.812 175.510 0.237 0.000 1.040 161 N CA 0.325 53.509 53.050 0.224 0.000 0.712 161 N CB -0.977 37.554 38.487 0.074 0.000 0.912 161 N HN 0.255 nan 8.380 nan 0.000 0.545 162 V N 0.608 120.669 119.914 0.245 0.000 2.628 162 V HA 0.587 4.706 4.120 -0.001 0.000 0.306 162 V C 0.284 176.398 176.094 0.034 0.000 1.045 162 V CA -0.872 61.492 62.300 0.107 0.000 0.905 162 V CB 2.179 34.010 31.823 0.013 0.000 0.997 162 V HN 0.061 nan 8.190 nan 0.000 0.436 163 V N 4.912 124.772 119.914 -0.092 0.000 2.398 163 V HA 0.420 4.540 4.120 -0.001 0.000 0.286 163 V C -0.194 175.665 176.094 -0.391 0.000 1.026 163 V CA -0.562 61.524 62.300 -0.356 0.000 0.868 163 V CB 1.744 33.332 31.823 -0.391 0.000 0.982 163 V HN 0.588 nan 8.190 nan 0.000 0.443 164 V N 4.322 123.959 119.914 -0.462 0.000 2.350 164 V HA 0.527 4.647 4.120 -0.001 0.000 0.276 164 V C 1.005 176.827 176.094 -0.454 0.000 1.028 164 V CA -0.427 61.644 62.300 -0.382 0.000 0.860 164 V CB 1.322 32.977 31.823 -0.280 0.000 0.990 164 V HN 0.975 nan 8.190 nan 0.000 0.453 165 G N 3.717 112.300 108.800 -0.362 0.000 2.491 165 G HA2 0.286 4.246 3.960 -0.001 0.000 0.238 165 G HA3 0.286 4.246 3.960 -0.001 0.000 0.238 165 G C 0.544 175.302 174.900 -0.237 0.000 1.277 165 G CA 0.219 45.124 45.100 -0.325 0.000 0.851 165 G HN 1.005 nan 8.290 nan 0.000 0.573 166 S N 1.202 116.781 115.700 -0.202 0.000 2.558 166 S HA 0.005 4.475 4.470 -0.001 0.000 0.287 166 S C 0.739 175.350 174.600 0.018 0.000 1.321 166 S CA 0.556 58.687 58.200 -0.115 0.000 1.048 166 S CB 0.097 63.283 63.200 -0.023 0.000 0.844 166 S HN 0.950 nan 8.310 nan 0.000 0.512 167 H N -1.234 117.796 119.070 -0.066 0.000 2.992 167 H HA -0.122 4.433 4.556 -0.001 0.000 0.266 167 H C -0.249 175.050 175.328 -0.048 0.000 1.200 167 H CA 1.150 57.171 56.048 -0.045 0.000 1.135 167 H CB -2.502 27.241 29.762 -0.032 0.000 1.282 167 H HN 0.779 nan 8.280 nan 0.000 0.351 168 T N 1.280 115.831 114.554 -0.005 0.000 2.882 168 T HA 0.474 4.824 4.350 -0.001 0.000 0.287 168 T C 0.750 175.432 174.700 -0.030 0.000 0.992 168 T CA -0.544 61.547 62.100 -0.015 0.000 1.076 168 T CB 2.508 71.339 68.868 -0.062 0.000 0.961 168 T HN 0.040 nan 8.240 nan 0.000 0.490 169 V N 4.732 124.642 119.914 -0.008 0.000 2.370 169 V HA 0.412 4.532 4.120 -0.001 0.000 0.283 169 V C -0.153 175.910 176.094 -0.051 0.000 1.023 169 V CA -0.820 61.435 62.300 -0.076 0.000 0.857 169 V CB 1.063 32.821 31.823 -0.107 0.000 0.985 169 V HN 0.688 nan 8.190 nan 0.000 0.443 170 L N 4.906 126.076 121.223 -0.089 0.000 2.282 170 L HA 0.462 4.801 4.340 -0.001 0.000 0.288 170 L C -0.053 176.757 176.870 -0.100 0.000 1.033 170 L CA -0.341 54.517 54.840 0.029 0.000 0.807 170 L CB 1.184 43.303 42.059 0.100 0.000 1.209 170 L HN 0.646 nan 8.230 nan 0.000 0.423 171 Y N 1.042 121.381 120.300 0.064 0.000 2.498 171 Y HA 0.264 4.814 4.550 -0.000 0.000 0.259 171 Y C 0.710 176.613 175.900 0.005 0.000 1.086 171 Y CA -0.074 58.042 58.100 0.027 0.000 1.287 171 Y CB 0.817 39.285 38.460 0.012 0.000 1.146 171 Y HN 0.436 nan 8.280 nan 0.000 0.523 172 K N -0.232 120.263 120.400 0.158 0.000 2.435 172 K HA 0.497 4.817 4.320 -0.001 0.000 0.251 172 K C -0.531 176.019 176.600 -0.084 0.000 0.954 172 K CA -0.688 55.594 56.287 -0.008 0.000 0.820 172 K CB 2.289 34.716 32.500 -0.122 0.000 1.292 172 K HN -0.191 nan 8.250 nan 0.000 0.436 173 S N 0.907 116.533 115.700 -0.123 0.000 2.614 173 S HA 0.446 4.916 4.470 -0.001 0.000 0.265 173 S C -0.644 173.757 174.600 -0.332 0.000 1.303 173 S CA -0.307 57.850 58.200 -0.070 0.000 1.000 173 S CB 0.209 63.394 63.200 -0.025 0.000 0.935 173 S HN 0.282 nan 8.310 nan 0.000 0.551 174 F N 0.181 120.145 119.950 0.023 0.000 2.593 174 F HA 0.484 5.010 4.527 -0.001 0.000 0.320 174 F C 1.125 176.939 175.800 0.025 0.000 1.060 174 F CA -0.789 57.225 58.000 0.022 0.000 0.940 174 F CB 1.811 40.823 39.000 0.020 0.000 1.268 174 F HN 0.460 nan 8.300 nan 0.000 0.475 175 K N -0.317 120.202 120.400 0.198 0.000 2.399 175 K HA 0.073 4.392 4.320 -0.001 0.000 0.196 175 K C -0.029 176.647 176.600 0.127 0.000 1.117 175 K CA 0.025 56.387 56.287 0.126 0.000 0.965 175 K CB 0.645 33.188 32.500 0.072 0.000 0.983 175 K HN 0.579 nan 8.250 nan 0.000 0.531 176 E N 3.496 123.785 120.200 0.149 0.000 2.257 176 E HA 0.083 4.433 4.350 -0.001 0.000 0.278 176 E C -2.369 174.289 176.600 0.096 0.000 1.049 176 E CA -2.328 54.138 56.400 0.109 0.000 0.876 176 E CB 0.757 30.518 29.700 0.103 0.000 1.035 176 E HN -0.098 nan 8.360 nan 0.000 0.419 177 P HA 0.103 nan 4.420 nan 0.000 0.277 177 P C -0.936 176.413 177.300 0.082 0.000 1.271 177 P CA -0.294 62.861 63.100 0.092 0.000 0.795 177 P CB 0.470 32.231 31.700 0.102 0.000 1.101 178 N N -3.190 115.565 118.700 0.091 0.000 2.758 178 N HA -0.122 4.618 4.740 -0.001 0.000 0.248 178 N C -0.759 174.789 175.510 0.062 0.000 1.076 178 N CA 0.622 53.722 53.050 0.084 0.000 0.696 178 N CB -2.341 36.196 38.487 0.083 0.000 0.979 178 N HN 0.403 nan 8.380 nan 0.000 0.550 179 C N -0.574 118.752 119.300 0.043 0.000 2.889 179 C HA 0.701 5.160 4.460 -0.001 0.000 0.307 179 C C 0.556 175.521 174.990 -0.042 0.000 1.251 179 C CA -0.771 58.245 59.018 -0.003 0.000 1.593 179 C CB 2.564 30.285 27.740 -0.031 0.000 2.104 179 C HN 0.170 nan 8.230 nan 0.000 0.476 180 V N 2.596 122.465 119.914 -0.076 0.000 2.435 180 V HA 0.552 4.672 4.120 -0.001 0.000 0.290 180 V C -0.356 175.628 176.094 -0.184 0.000 1.030 180 V CA -0.184 62.033 62.300 -0.138 0.000 0.881 180 V CB 1.371 33.121 31.823 -0.121 0.000 0.983 180 V HN 0.659 nan 8.190 nan 0.000 0.445 181 I N 3.931 124.344 120.570 -0.261 0.000 2.433 181 I HA 0.875 5.044 4.170 -0.001 0.000 0.292 181 I C 0.118 176.092 176.117 -0.238 0.000 1.001 181 I CA -0.284 60.826 61.300 -0.316 0.000 1.119 181 I CB 1.836 39.489 38.000 -0.579 0.000 1.289 181 I HN 0.783 nan 8.210 nan 0.000 0.438 182 A N 4.093 126.818 122.820 -0.158 0.000 2.564 182 A HA 0.954 5.273 4.320 -0.001 0.000 0.291 182 A C -0.322 177.232 177.584 -0.049 0.000 1.102 182 A CA -0.109 51.862 52.037 -0.111 0.000 0.660 182 A CB 1.202 20.132 19.000 -0.117 0.000 1.283 182 A HN 1.344 nan 8.150 nan 0.000 0.430 183 G N -0.916 107.868 108.800 -0.026 0.000 2.610 183 G HA2 0.407 4.366 3.960 -0.001 0.000 0.304 183 G HA3 0.407 4.366 3.960 -0.001 0.000 0.304 183 G C -0.397 174.521 174.900 0.030 0.000 1.309 183 G CA -0.032 45.069 45.100 0.001 0.000 0.906 183 G HN 1.931 nan 8.290 nan 0.000 0.521 184 S N 2.047 117.769 115.700 0.037 0.000 2.620 184 S HA 0.590 5.060 4.470 -0.001 0.000 0.244 184 S C -1.607 173.016 174.600 0.040 0.000 1.192 184 S CA -0.488 57.741 58.200 0.049 0.000 1.148 184 S CB 1.596 64.819 63.200 0.038 0.000 1.106 184 S HN 0.904 nan 8.310 nan 0.000 0.474 185 P HA 0.480 nan 4.420 nan 0.000 0.274 185 P C -0.238 177.127 177.300 0.108 0.000 1.246 185 P CA -0.568 62.583 63.100 0.084 0.000 0.795 185 P CB 0.396 32.134 31.700 0.064 0.000 1.006 186 A N 2.201 125.113 122.820 0.153 0.000 2.584 186 A HA 0.314 4.634 4.320 -0.001 0.000 0.239 186 A C 0.627 178.337 177.584 0.210 0.000 1.043 186 A CA 0.336 52.463 52.037 0.150 0.000 0.756 186 A CB -0.441 18.679 19.000 0.200 0.000 0.963 186 A HN 0.697 nan 8.150 nan 0.000 0.511 187 K N 2.554 123.015 120.400 0.102 0.000 2.533 187 K HA 0.490 4.810 4.320 -0.001 0.000 0.272 187 K C -1.054 175.544 176.600 -0.005 0.000 0.985 187 K CA -0.867 55.501 56.287 0.136 0.000 0.876 187 K CB 0.544 33.109 32.500 0.109 0.000 1.452 187 K HN 0.407 nan 8.250 nan 0.000 0.439 188 I N 2.548 123.137 120.570 0.031 0.000 2.664 188 I HA -0.073 4.097 4.170 -0.001 0.000 0.284 188 I C 1.446 177.551 176.117 -0.020 0.000 1.154 188 I CA -0.113 61.165 61.300 -0.036 0.000 1.402 188 I CB 0.613 38.627 38.000 0.024 0.000 1.395 188 I HN 0.520 nan 8.210 nan 0.000 0.545 189 V N 2.407 122.292 119.914 -0.049 0.000 3.661 189 V HA 0.343 4.463 4.120 -0.001 0.000 0.271 189 V C 0.281 176.359 176.094 -0.026 0.000 1.315 189 V CA 0.336 62.616 62.300 -0.033 0.000 1.072 189 V CB -0.043 31.753 31.823 -0.045 0.000 0.830 189 V HN 0.720 nan 8.190 nan 0.000 0.443 190 K N 0.566 120.949 120.400 -0.029 0.000 2.557 190 K HA 0.562 4.882 4.320 -0.001 0.000 0.257 190 K C -1.166 175.432 176.600 -0.005 0.000 0.933 190 K CA -0.232 56.047 56.287 -0.013 0.000 0.820 190 K CB 2.291 34.782 32.500 -0.016 0.000 1.330 190 K HN 0.464 nan 8.250 nan 0.000 0.432 191 E N 1.836 122.042 120.200 0.010 0.000 2.281 191 E HA 0.462 4.812 4.350 -0.001 0.000 0.262 191 E C -0.731 175.885 176.600 0.027 0.000 0.933 191 E CA -1.065 55.347 56.400 0.021 0.000 0.809 191 E CB 1.023 30.739 29.700 0.026 0.000 1.242 191 E HN 0.633 nan 8.360 nan 0.000 0.418 192 N N 0.660 119.383 118.700 0.038 0.000 2.726 192 N HA -0.171 4.569 4.740 -0.001 0.000 0.253 192 N C -0.993 174.541 175.510 0.041 0.000 1.059 192 N CA 0.924 54.000 53.050 0.044 0.000 0.701 192 N CB -1.568 36.942 38.487 0.039 0.000 0.899 192 N HN 0.415 nan 8.380 nan 0.000 0.548 193 I N -4.025 116.574 120.570 0.048 0.000 3.170 193 I HA 0.892 5.061 4.170 -0.001 0.000 0.312 193 I C -0.090 176.060 176.117 0.055 0.000 1.085 193 I CA -1.235 60.095 61.300 0.051 0.000 0.999 193 I CB 2.091 40.128 38.000 0.063 0.000 1.233 193 I HN -0.169 nan 8.210 nan 0.000 0.467 194 V N 3.233 123.175 119.914 0.045 0.000 2.888 194 V HA 0.644 4.763 4.120 -0.001 0.000 0.309 194 V C -1.669 174.476 176.094 0.085 0.000 1.114 194 V CA -0.354 61.932 62.300 -0.024 0.000 0.940 194 V CB 2.041 33.793 31.823 -0.118 0.000 1.021 194 V HN 1.006 nan 8.190 nan 0.000 0.426 195 W N 4.700 126.033 121.300 0.056 0.000 2.578 195 W HA 0.926 5.586 4.660 -0.001 0.000 0.353 195 W C -0.385 176.200 176.519 0.111 0.000 1.088 195 W CA -0.604 56.807 57.345 0.110 0.000 1.235 195 W CB 1.581 31.178 29.460 0.228 0.000 1.362 195 W HN 0.914 nan 8.180 nan 0.000 0.592 196 G N 0.947 109.918 108.800 0.285 0.000 2.733 196 G HA2 0.434 4.394 3.960 -0.001 0.000 0.288 196 G HA3 0.434 4.394 3.960 -0.001 0.000 0.288 196 G C 0.038 175.069 174.900 0.219 0.000 1.373 196 G CA -0.958 44.223 45.100 0.135 0.000 0.895 196 G HN 0.532 nan 8.290 nan 0.000 0.479 197 R N -0.584 119.997 120.500 0.135 0.000 2.064 197 R HA 0.131 4.470 4.340 -0.001 0.000 0.221 197 R C 1.065 177.352 176.300 -0.022 0.000 1.136 197 R CA 0.449 56.575 56.100 0.043 0.000 0.980 197 R CB 0.008 30.346 30.300 0.063 0.000 0.876 197 R HN 0.392 nan 8.270 nan 0.000 0.437 198 K N 1.593 121.998 120.400 0.008 0.000 2.297 198 K HA 0.085 4.404 4.320 -0.001 0.000 0.286 198 K C -0.507 176.017 176.600 -0.127 0.000 1.053 198 K CA -0.242 55.985 56.287 -0.099 0.000 0.940 198 K CB 0.872 33.274 32.500 -0.163 0.000 1.019 198 K HN -0.193 nan 8.250 nan 0.000 0.475 199 M N 5.502 125.016 119.600 -0.144 0.000 2.435 199 M HA 0.088 4.567 4.480 -0.001 0.000 0.338 199 M C -1.641 174.573 176.300 -0.143 0.000 1.628 199 M CA 0.552 55.809 55.300 -0.072 0.000 1.215 199 M CB -0.196 32.381 32.600 -0.039 0.000 1.905 199 M HN 0.429 nan 8.290 nan 0.000 0.457 200 Y N 2.381 122.712 120.300 0.051 0.000 2.361 200 Y HA 0.202 4.752 4.550 -0.000 0.000 0.332 200 Y C 1.092 177.046 175.900 0.090 0.000 1.101 200 Y CA -0.288 57.851 58.100 0.066 0.000 1.137 200 Y CB 0.920 39.405 38.460 0.043 0.000 1.207 200 Y HN 0.698 nan 8.280 nan 0.000 0.463 201 H N 0.414 119.585 119.070 0.167 0.000 2.428 201 H HA -0.089 4.467 4.556 -0.001 0.000 0.296 201 H C 1.636 177.016 175.328 0.087 0.000 1.062 201 H CA 1.898 58.004 56.048 0.096 0.000 1.350 201 H CB 0.559 30.363 29.762 0.070 0.000 1.403 201 H HN 0.623 nan 8.280 nan 0.000 0.533 202 S N -3.023 112.717 115.700 0.066 0.000 3.019 202 S HA 0.159 4.629 4.470 -0.001 0.000 0.258 202 S C 0.605 175.191 174.600 -0.022 0.000 1.082 202 S CA 0.282 58.465 58.200 -0.029 0.000 0.836 202 S CB 0.611 63.830 63.200 0.032 0.000 0.834 202 S HN 0.275 nan 8.310 nan 0.000 0.457 203 T N 1.416 115.964 114.554 -0.010 0.000 2.982 203 T HA 0.451 4.800 4.350 -0.001 0.000 0.321 203 T C 0.735 175.313 174.700 -0.203 0.000 1.229 203 T CA -0.317 61.722 62.100 -0.102 0.000 1.044 203 T CB 1.534 70.380 68.868 -0.036 0.000 1.184 203 T HN 0.373 nan 8.240 nan 0.000 0.477 204 M N 2.793 122.187 119.600 -0.343 0.000 2.358 204 M HA 0.027 4.507 4.480 -0.001 0.000 0.264 204 M C 0.825 176.905 176.300 -0.367 0.000 1.064 204 M CA 1.506 56.588 55.300 -0.364 0.000 1.093 204 M CB -0.712 31.630 32.600 -0.429 0.000 1.401 204 M HN 0.724 nan 8.290 nan 0.000 0.440 205 Y N 1.303 121.483 120.300 -0.200 0.000 2.574 205 Y HA -0.093 4.457 4.550 -0.000 0.000 0.294 205 Y C 1.378 177.173 175.900 -0.174 0.000 1.142 205 Y CA 0.121 58.122 58.100 -0.164 0.000 1.314 205 Y CB -0.333 38.032 38.460 -0.159 0.000 0.991 205 Y HN 0.346 nan 8.280 nan 0.000 0.555 206 D N -0.501 119.784 120.400 -0.193 0.000 2.355 206 D HA -0.063 4.577 4.640 -0.001 0.000 0.218 206 D C -0.001 175.925 176.300 -0.622 0.000 1.004 206 D CA 0.821 54.596 54.000 -0.375 0.000 0.880 206 D CB 0.016 40.522 40.800 -0.490 0.000 0.911 206 D HN 0.186 nan 8.370 nan 0.000 0.528 207 D N -0.091 120.010 120.400 -0.497 0.000 2.472 207 D HA 0.159 4.798 4.640 -0.001 0.000 0.234 207 D C -1.897 174.374 176.300 -0.047 0.000 1.088 207 D CA -2.227 51.591 54.000 -0.303 0.000 0.882 207 D CB 1.860 42.558 40.800 -0.171 0.000 1.037 207 D HN -0.172 nan 8.370 nan 0.000 0.520 208 P HA -0.099 nan 4.420 nan 0.000 0.221 208 P C 1.261 178.575 177.300 0.023 0.000 1.145 208 P CA 1.122 64.237 63.100 0.025 0.000 0.795 208 P CB 0.121 31.837 31.700 0.027 0.000 0.775 209 T N -3.832 110.743 114.554 0.036 0.000 3.072 209 T HA -0.003 4.347 4.350 -0.001 0.000 0.266 209 T C 1.327 176.033 174.700 0.010 0.000 1.127 209 T CA 0.716 62.829 62.100 0.022 0.000 1.107 209 T CB -0.900 67.996 68.868 0.046 0.000 0.910 209 T HN 0.090 nan 8.240 nan 0.000 0.513 210 L N 0.442 121.694 121.223 0.047 0.000 2.667 210 L HA 0.337 4.677 4.340 -0.001 0.000 0.232 210 L C 2.195 179.091 176.870 0.043 0.000 1.138 210 L CA -0.185 54.730 54.840 0.125 0.000 0.921 210 L CB -0.411 41.748 42.059 0.166 0.000 1.180 210 L HN 0.262 nan 8.230 nan 0.000 0.487 211 N N 1.464 120.101 118.700 -0.105 0.000 2.348 211 N HA -0.219 4.521 4.740 -0.001 0.000 0.185 211 N C 1.426 176.558 175.510 -0.629 0.000 1.019 211 N CA 1.552 54.367 53.050 -0.390 0.000 0.880 211 N CB 0.151 38.505 38.487 -0.223 0.000 0.965 211 N HN 0.618 nan 8.380 nan 0.000 0.437 212 E N -0.178 119.659 120.200 -0.605 0.000 2.478 212 E HA -0.105 4.244 4.350 -0.001 0.000 0.198 212 E C 0.691 176.814 176.600 -0.795 0.000 1.046 212 E CA 0.673 56.634 56.400 -0.731 0.000 0.870 212 E CB -0.211 29.004 29.700 -0.808 0.000 0.818 212 E HN 0.341 nan 8.360 nan 0.000 0.527 213 F N 0.229 119.990 119.950 -0.315 0.000 2.714 213 F HA 0.169 4.696 4.527 -0.001 0.000 0.294 213 F C 0.689 176.463 175.800 -0.044 0.000 1.120 213 F CA -0.326 57.578 58.000 -0.161 0.000 1.398 213 F CB 0.008 38.928 39.000 -0.133 0.000 1.120 213 F HN 0.041 nan 8.300 nan 0.000 0.589 214 Y N 0.000 120.345 120.300 0.075 0.000 2.660 214 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 214 Y CA 0.000 58.141 58.100 0.069 0.000 1.940 214 Y CB 0.000 38.516 38.460 0.093 0.000 1.050 214 Y HN 0.000 nan 8.280 nan 0.000 0.758