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 2vae_1_A DATA FIRST_RESID 7 DATA SEQUENCE VIKEFMRFKV RMEGSVNGHE FEIEGEGEGR PYEGTQTAKL KVTKGGPLPF DATA SEQUENCE AWDILSPQFX XXSKVYVKHP ADIPDYKKLS FPEGFKWERV MNFEDGGVVT DATA SEQUENCE VTQDSSLQDG CFIYKVKFIG VNFPSDGPVM QKKTMGWEPS TERLYPRDGV DATA SEQUENCE LKGEIHKALK LKDGGHYLVE FKSIYMAKKP VQLPGYYYVD SKLDITSHNE DATA SEQUENCE DYTIVEQYER AEGRHHLFL 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.077 176.094 -0.028 0.000 1.182 7 V CA 0.000 62.314 62.300 0.023 0.000 1.235 7 V CB 0.000 31.852 31.823 0.048 0.000 1.184 8 I N 3.914 124.503 120.570 0.033 0.000 2.291 8 I HA 0.366 4.534 4.170 -0.003 0.000 0.292 8 I C 0.208 176.421 176.117 0.160 0.000 1.064 8 I CA -0.262 61.042 61.300 0.008 0.000 1.269 8 I CB 0.731 38.743 38.000 0.021 0.000 1.418 8 I HN 0.090 nan 8.210 nan 0.000 0.485 9 K N 5.180 125.624 120.400 0.073 0.000 2.117 9 K HA 0.210 4.529 4.320 -0.003 0.000 0.240 9 K C 0.938 177.705 176.600 0.279 0.000 1.031 9 K CA -0.373 56.003 56.287 0.149 0.000 0.909 9 K CB 0.694 33.245 32.500 0.085 0.000 1.097 9 K HN 0.452 nan 8.250 nan 0.000 0.492 10 E N -0.031 120.332 120.200 0.272 0.000 2.268 10 E HA -0.114 4.234 4.350 -0.003 0.000 0.195 10 E C -0.159 176.656 176.600 0.357 0.000 0.995 10 E CA 0.810 57.416 56.400 0.344 0.000 0.836 10 E CB 0.031 29.863 29.700 0.219 0.000 0.763 10 E HN 0.292 nan 8.360 nan 0.000 0.491 11 F N 0.918 120.953 119.950 0.143 0.000 2.493 11 F HA 0.390 4.916 4.527 -0.003 0.000 0.329 11 F C -0.926 174.940 175.800 0.110 0.000 1.126 11 F CA -0.908 57.176 58.000 0.141 0.000 0.937 11 F CB 1.034 40.095 39.000 0.101 0.000 1.146 11 F HN -0.312 nan 8.300 nan 0.000 0.442 12 M N 6.149 125.437 119.600 -0.521 0.000 2.446 12 M HA 0.466 4.944 4.480 -0.003 0.000 0.294 12 M C -0.696 175.352 176.300 -0.421 0.000 1.158 12 M CA -0.503 54.553 55.300 -0.407 0.000 0.899 12 M CB 2.783 35.264 32.600 -0.199 0.000 1.687 12 M HN 0.638 nan 8.290 nan 0.000 0.455 13 R N 1.538 121.845 120.500 -0.322 0.000 2.573 13 R HA 0.847 5.185 4.340 -0.003 0.000 0.272 13 R C -0.922 175.432 176.300 0.089 0.000 1.009 13 R CA -0.463 55.538 56.100 -0.165 0.000 1.059 13 R CB 1.547 31.756 30.300 -0.153 0.000 1.112 13 R HN 0.617 nan 8.270 nan 0.000 0.517 14 F N -1.710 118.230 119.950 -0.017 0.000 2.613 14 F HA 0.638 5.163 4.527 -0.003 0.000 0.314 14 F C -1.174 174.566 175.800 -0.101 0.000 1.075 14 F CA -1.289 56.653 58.000 -0.096 0.000 0.945 14 F CB 1.519 40.371 39.000 -0.247 0.000 1.310 14 F HN 0.134 nan 8.300 nan 0.000 0.467 15 K N 1.848 122.329 120.400 0.135 0.000 2.316 15 K HA 0.748 5.067 4.320 -0.003 0.000 0.251 15 K C -1.819 174.932 176.600 0.251 0.000 0.934 15 K CA -1.210 55.154 56.287 0.129 0.000 0.802 15 K CB 2.804 35.346 32.500 0.069 0.000 1.171 15 K HN 0.657 nan 8.250 nan 0.000 0.426 16 V N 2.686 122.793 119.914 0.322 0.000 2.841 16 V HA 0.575 4.694 4.120 -0.003 0.000 0.310 16 V C -1.549 174.739 176.094 0.323 0.000 1.090 16 V CA -0.700 61.857 62.300 0.428 0.000 0.930 16 V CB 1.950 34.191 31.823 0.696 0.000 1.014 16 V HN 0.795 nan 8.190 nan 0.000 0.425 17 R N 6.003 126.683 120.500 0.299 0.000 2.628 17 R HA 0.681 5.019 4.340 -0.003 0.000 0.288 17 R C -1.423 175.024 176.300 0.244 0.000 0.980 17 R CA -0.690 55.557 56.100 0.245 0.000 0.891 17 R CB 1.978 32.373 30.300 0.159 0.000 1.188 17 R HN 0.859 nan 8.270 nan 0.000 0.450 18 M N 3.407 123.170 119.600 0.272 0.000 2.321 18 M HA 0.392 4.870 4.480 -0.003 0.000 0.315 18 M C -1.436 174.916 176.300 0.087 0.000 1.052 18 M CA -0.415 54.999 55.300 0.191 0.000 0.936 18 M CB 2.112 34.884 32.600 0.287 0.000 1.639 18 M HN 0.614 nan 8.290 nan 0.000 0.433 19 E N 2.894 123.082 120.200 -0.020 0.000 2.145 19 E HA 0.661 5.009 4.350 -0.003 0.000 0.270 19 E C -0.574 175.865 176.600 -0.270 0.000 0.906 19 E CA -0.609 55.710 56.400 -0.134 0.000 0.761 19 E CB 2.110 31.758 29.700 -0.087 0.000 1.116 19 E HN 0.878 nan 8.360 nan 0.000 0.408 20 G N 0.843 109.227 108.800 -0.694 0.000 2.725 20 G HA2 0.567 4.525 3.960 -0.003 0.000 0.288 20 G HA3 0.567 4.525 3.960 -0.003 0.000 0.288 20 G C -1.278 173.086 174.900 -0.893 0.000 1.399 20 G CA -0.520 44.105 45.100 -0.792 0.000 0.859 20 G HN 0.333 nan 8.290 nan 0.000 0.479 21 S N -1.450 114.132 115.700 -0.198 0.000 2.536 21 S HA 0.692 5.160 4.470 -0.003 0.000 0.271 21 S C -1.573 173.226 174.600 0.332 0.000 1.134 21 S CA -0.489 57.770 58.200 0.098 0.000 0.897 21 S CB 1.924 65.149 63.200 0.042 0.000 1.094 21 S HN 0.926 nan 8.310 nan 0.000 0.473 22 V N 4.596 124.702 119.914 0.319 0.000 2.569 22 V HA 0.485 4.603 4.120 -0.003 0.000 0.301 22 V C -0.424 175.746 176.094 0.128 0.000 1.044 22 V CA -0.798 61.546 62.300 0.073 0.000 0.874 22 V CB 1.410 32.853 31.823 -0.634 0.000 1.002 22 V HN 1.053 nan 8.190 nan 0.000 0.424 23 N N 3.773 122.564 118.700 0.153 0.000 2.721 23 N HA -0.213 4.526 4.740 -0.003 0.000 0.249 23 N C 1.162 176.761 175.510 0.148 0.000 1.072 23 N CA 2.000 55.138 53.050 0.147 0.000 0.710 23 N CB -0.974 37.599 38.487 0.144 0.000 0.993 23 N HN 1.579 nan 8.380 nan 0.000 0.547 24 G N -1.663 107.222 108.800 0.141 0.000 2.179 24 G HA2 -0.372 3.586 3.960 -0.003 0.000 0.260 24 G HA3 -0.372 3.586 3.960 -0.003 0.000 0.260 24 G C -0.120 174.876 174.900 0.160 0.000 0.977 24 G CA 0.591 45.764 45.100 0.122 0.000 0.641 24 G HN 0.869 nan 8.290 nan 0.000 0.533 25 H N 1.517 120.687 119.070 0.167 0.000 2.652 25 H HA 0.608 5.163 4.556 -0.003 0.000 0.298 25 H C 0.279 175.803 175.328 0.327 0.000 1.076 25 H CA -0.264 55.925 56.048 0.236 0.000 1.360 25 H CB 0.473 30.410 29.762 0.291 0.000 1.421 25 H HN 0.430 nan 8.280 nan 0.000 0.464 26 E N 5.004 125.184 120.200 -0.034 0.000 2.277 26 E HA 0.314 4.663 4.350 -0.003 0.000 0.274 26 E C -0.951 175.750 176.600 0.169 0.000 1.022 26 E CA -0.630 55.783 56.400 0.021 0.000 0.853 26 E CB 1.432 31.091 29.700 -0.068 0.000 1.086 26 E HN 0.520 nan 8.360 nan 0.000 0.397 27 F N -1.212 118.810 119.950 0.121 0.000 2.741 27 F HA 0.566 5.091 4.527 -0.003 0.000 0.313 27 F C -1.054 174.821 175.800 0.126 0.000 1.153 27 F CA -1.096 56.995 58.000 0.152 0.000 0.931 27 F CB 1.347 40.505 39.000 0.263 0.000 1.335 27 F HN 0.214 nan 8.300 nan 0.000 0.460 28 E N 1.537 121.920 120.200 0.304 0.000 2.340 28 E HA 0.729 5.077 4.350 -0.003 0.000 0.273 28 E C -1.530 175.271 176.600 0.335 0.000 0.891 28 E CA -0.850 55.680 56.400 0.216 0.000 0.757 28 E CB 3.427 33.201 29.700 0.123 0.000 1.231 28 E HN 0.607 nan 8.360 nan 0.000 0.439 29 I N 1.514 122.284 120.570 0.333 0.000 2.686 29 I HA 0.330 4.498 4.170 -0.003 0.000 0.295 29 I C -0.629 175.644 176.117 0.260 0.000 1.114 29 I CA -0.572 60.932 61.300 0.339 0.000 1.038 29 I CB 2.235 40.533 38.000 0.497 0.000 1.238 29 I HN 0.407 nan 8.210 nan 0.000 0.420 30 E N 2.802 123.110 120.200 0.179 0.000 2.312 30 E HA 0.802 5.150 4.350 -0.003 0.000 0.267 30 E C -0.588 176.064 176.600 0.087 0.000 0.894 30 E CA -0.842 55.645 56.400 0.145 0.000 0.773 30 E CB 3.044 32.810 29.700 0.110 0.000 1.241 30 E HN 0.790 nan 8.360 nan 0.000 0.432 31 G N 0.905 109.760 108.800 0.092 0.000 2.619 31 G HA2 0.512 4.470 3.960 -0.003 0.000 0.305 31 G HA3 0.512 4.470 3.960 -0.003 0.000 0.305 31 G C -1.641 173.275 174.900 0.026 0.000 1.330 31 G CA -0.725 44.393 45.100 0.030 0.000 0.789 31 G HN 0.555 nan 8.290 nan 0.000 0.487 32 E N -1.525 118.626 120.200 -0.082 0.000 2.433 32 E HA 0.747 5.096 4.350 -0.003 0.000 0.278 32 E C -0.382 175.870 176.600 -0.579 0.000 0.976 32 E CA -1.029 55.219 56.400 -0.254 0.000 0.793 32 E CB 2.187 31.782 29.700 -0.175 0.000 1.311 32 E HN 1.243 nan 8.360 nan 0.000 0.460 33 G N 0.203 108.291 108.800 -1.186 0.000 2.687 33 G HA2 0.607 4.566 3.960 -0.003 0.000 0.291 33 G HA3 0.607 4.566 3.960 -0.003 0.000 0.291 33 G C -1.653 172.724 174.900 -0.871 0.000 1.420 33 G CA -0.656 43.648 45.100 -1.325 0.000 0.796 33 G HN 0.785 nan 8.290 nan 0.000 0.485 34 E N -1.624 118.306 120.200 -0.450 0.000 2.401 34 E HA 0.699 5.047 4.350 -0.003 0.000 0.280 34 E C -0.345 176.185 176.600 -0.117 0.000 1.039 34 E CA -0.712 55.550 56.400 -0.230 0.000 0.814 34 E CB 1.741 31.406 29.700 -0.059 0.000 1.275 34 E HN 1.683 nan 8.360 nan 0.000 0.448 35 G N 0.569 109.331 108.800 -0.063 0.000 2.348 35 G HA2 0.342 4.301 3.960 -0.003 0.000 0.296 35 G HA3 0.342 4.301 3.960 -0.003 0.000 0.296 35 G C -1.540 173.568 174.900 0.345 0.000 1.258 35 G CA -1.006 44.180 45.100 0.143 0.000 0.868 35 G HN 0.295 nan 8.290 nan 0.000 0.488 36 R N 0.869 121.609 120.500 0.400 0.000 2.363 36 R HA 0.331 4.669 4.340 -0.003 0.000 0.297 36 R C -2.257 174.223 176.300 0.300 0.000 1.208 36 R CA -1.598 54.714 56.100 0.353 0.000 1.121 36 R CB 2.160 32.644 30.300 0.307 0.000 1.124 36 R HN 0.185 nan 8.270 nan 0.000 0.561 37 P HA -0.088 nan 4.420 nan 0.000 0.220 37 P C 0.483 177.627 177.300 -0.261 0.000 1.148 37 P CA 1.152 64.120 63.100 -0.221 0.000 0.803 37 P CB 0.093 31.405 31.700 -0.647 0.000 0.782 38 Y N -0.748 119.603 120.300 0.085 0.000 2.511 38 Y HA 0.110 4.658 4.550 -0.003 0.000 0.279 38 Y C 1.871 177.825 175.900 0.090 0.000 1.157 38 Y CA 0.475 58.622 58.100 0.079 0.000 1.300 38 Y CB -0.309 38.190 38.460 0.064 0.000 1.052 38 Y HN 0.046 nan 8.280 nan 0.000 0.529 39 E N -0.929 119.403 120.200 0.219 0.000 2.473 39 E HA 0.199 4.547 4.350 -0.003 0.000 0.204 39 E C 1.350 178.029 176.600 0.131 0.000 0.994 39 E CA 0.391 56.894 56.400 0.171 0.000 0.945 39 E CB 0.615 30.424 29.700 0.181 0.000 0.990 39 E HN 0.369 nan 8.360 nan 0.000 0.493 40 G N 2.550 111.425 108.800 0.125 0.000 2.176 40 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.252 40 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.252 40 G C 0.239 175.171 174.900 0.053 0.000 1.024 40 G CA 0.700 45.851 45.100 0.085 0.000 0.755 40 G HN 0.309 nan 8.290 nan 0.000 0.507 41 T N -2.610 111.992 114.554 0.080 0.000 2.876 41 T HA 0.792 5.141 4.350 -0.003 0.000 0.289 41 T C -0.666 173.988 174.700 -0.076 0.000 1.014 41 T CA 0.119 62.194 62.100 -0.041 0.000 0.986 41 T CB 2.523 71.454 68.868 0.106 0.000 1.021 41 T HN 1.357 nan 8.240 nan 0.000 0.458 42 Q N 0.235 119.855 119.800 -0.300 0.000 2.522 42 Q HA 0.679 5.017 4.340 -0.003 0.000 0.285 42 Q C -1.311 174.580 176.000 -0.182 0.000 0.982 42 Q CA -1.222 54.438 55.803 -0.239 0.000 0.805 42 Q CB 1.590 30.061 28.738 -0.444 0.000 1.457 42 Q HN 0.824 nan 8.270 nan 0.000 0.394 43 T N -1.683 112.861 114.554 -0.015 0.000 2.930 43 T HA 0.965 5.314 4.350 -0.003 0.000 0.290 43 T C -0.628 174.095 174.700 0.038 0.000 1.052 43 T CA -0.367 61.780 62.100 0.077 0.000 1.017 43 T CB 1.916 70.868 68.868 0.141 0.000 1.137 43 T HN 1.040 nan 8.240 nan 0.000 0.511 44 A N 0.890 123.760 122.820 0.083 0.000 2.572 44 A HA 0.803 5.121 4.320 -0.003 0.000 0.295 44 A C -1.087 176.510 177.584 0.023 0.000 1.072 44 A CA -1.005 51.058 52.037 0.044 0.000 0.691 44 A CB 1.774 20.950 19.000 0.293 0.000 1.291 44 A HN 0.991 nan 8.150 nan 0.000 0.404 45 K N 1.978 122.352 120.400 -0.044 0.000 2.507 45 K HA 0.623 4.941 4.320 -0.003 0.000 0.252 45 K C -1.649 174.908 176.600 -0.071 0.000 0.943 45 K CA -0.604 55.652 56.287 -0.052 0.000 0.808 45 K CB 0.963 33.427 32.500 -0.061 0.000 1.142 45 K HN 0.523 nan 8.250 nan 0.000 0.426 46 L N 3.410 124.577 121.223 -0.093 0.000 2.342 46 L HA 0.566 4.905 4.340 -0.003 0.000 0.271 46 L C -0.499 176.332 176.870 -0.065 0.000 1.008 46 L CA -0.721 54.056 54.840 -0.105 0.000 0.818 46 L CB 1.478 43.444 42.059 -0.154 0.000 1.296 46 L HN 0.678 nan 8.230 nan 0.000 0.427 47 K N 1.530 121.934 120.400 0.006 0.000 2.443 47 K HA 0.546 4.865 4.320 -0.003 0.000 0.252 47 K C -1.060 175.611 176.600 0.118 0.000 0.933 47 K CA -0.812 55.492 56.287 0.028 0.000 0.792 47 K CB 2.951 35.459 32.500 0.014 0.000 1.185 47 K HN 0.203 nan 8.250 nan 0.000 0.425 48 V N 2.892 122.889 119.914 0.139 0.000 2.470 48 V HA -0.003 4.115 4.120 -0.003 0.000 0.276 48 V C 1.380 177.560 176.094 0.143 0.000 1.040 48 V CA 0.301 62.720 62.300 0.198 0.000 1.008 48 V CB 0.667 32.602 31.823 0.186 0.000 0.990 48 V HN 1.031 nan 8.190 nan 0.000 0.477 49 T N 1.279 115.929 114.554 0.160 0.000 3.014 49 T HA 0.250 4.598 4.350 -0.003 0.000 0.250 49 T C 0.436 175.207 174.700 0.119 0.000 1.060 49 T CA -0.004 62.167 62.100 0.118 0.000 1.040 49 T CB 0.347 69.279 68.868 0.107 0.000 0.971 49 T HN 0.482 nan 8.240 nan 0.000 0.497 50 K N -0.398 120.098 120.400 0.159 0.000 2.523 50 K HA 0.492 4.811 4.320 -0.003 0.000 0.257 50 K C 0.242 176.973 176.600 0.217 0.000 0.932 50 K CA -0.086 56.289 56.287 0.147 0.000 0.812 50 K CB 1.400 33.968 32.500 0.113 0.000 1.326 50 K HN 0.194 nan 8.250 nan 0.000 0.433 51 G N 1.367 110.280 108.800 0.188 0.000 2.159 51 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.256 51 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.256 51 G C 0.244 175.349 174.900 0.342 0.000 0.977 51 G CA -0.002 45.261 45.100 0.272 0.000 0.652 51 G HN 0.860 nan 8.290 nan 0.000 0.531 52 G N 0.183 109.101 108.800 0.198 0.000 2.476 52 G HA2 0.712 4.670 3.960 -0.003 0.000 0.286 52 G HA3 0.712 4.670 3.960 -0.003 0.000 0.286 52 G C -1.224 173.725 174.900 0.081 0.000 1.177 52 G CA -0.419 44.749 45.100 0.112 0.000 0.870 52 G HN 0.329 nan 8.290 nan 0.000 0.528 53 P HA 0.279 nan 4.420 nan 0.000 0.278 53 P C -0.200 177.015 177.300 -0.143 0.000 1.238 53 P CA -0.457 62.621 63.100 -0.036 0.000 0.794 53 P CB 1.177 32.855 31.700 -0.037 0.000 0.955 54 L N 3.906 124.957 121.223 -0.286 0.000 2.416 54 L HA 0.163 4.501 4.340 -0.003 0.000 0.272 54 L C -1.195 175.283 176.870 -0.653 0.000 1.161 54 L CA -1.399 53.046 54.840 -0.658 0.000 0.845 54 L CB 0.248 41.618 42.059 -1.149 0.000 1.119 54 L HN 0.320 nan 8.230 nan 0.000 0.464 55 P HA 0.089 nan 4.420 nan 0.000 0.253 55 P C -0.827 176.347 177.300 -0.209 0.000 1.459 55 P CA 0.202 63.097 63.100 -0.341 0.000 0.908 55 P CB -0.235 31.311 31.700 -0.257 0.000 1.470 56 F N -2.847 116.928 119.950 -0.291 0.000 2.711 56 F HA 0.767 5.292 4.527 -0.002 0.000 0.313 56 F C -1.018 174.597 175.800 -0.308 0.000 1.141 56 F CA -2.364 55.453 58.000 -0.305 0.000 0.941 56 F CB 0.344 39.128 39.000 -0.359 0.000 1.349 56 F HN -0.187 nan 8.300 nan 0.000 0.464 57 A N 2.515 125.311 122.820 -0.040 0.000 2.524 57 A HA 0.067 4.385 4.320 -0.003 0.000 0.250 57 A C 0.746 178.295 177.584 -0.060 0.000 1.078 57 A CA -0.105 51.847 52.037 -0.142 0.000 0.761 57 A CB -0.359 18.566 19.000 -0.125 0.000 1.012 57 A HN 1.062 nan 8.150 nan 0.000 0.500 58 W N 2.814 123.879 121.300 -0.393 0.000 2.342 58 W HA -0.173 4.485 4.660 -0.002 0.000 0.297 58 W C 0.419 176.963 176.519 0.042 0.000 1.213 58 W CA 2.049 59.265 57.345 -0.215 0.000 1.251 58 W CB -0.112 29.163 29.460 -0.309 0.000 1.136 58 W HN 0.843 nan 8.180 nan 0.000 0.526 59 D N 1.170 121.629 120.400 0.099 0.000 2.190 59 D HA -0.243 4.395 4.640 -0.003 0.000 0.200 59 D C 2.013 178.515 176.300 0.336 0.000 0.992 59 D CA 2.198 56.296 54.000 0.162 0.000 0.854 59 D CB -0.652 40.056 40.800 -0.154 0.000 0.936 59 D HN 0.507 nan 8.370 nan 0.000 0.462 60 I N -2.198 118.519 120.570 0.245 0.000 2.614 60 I HA -0.124 4.044 4.170 -0.003 0.000 0.258 60 I C 1.902 178.218 176.117 0.332 0.000 1.189 60 I CA 0.867 62.450 61.300 0.473 0.000 1.462 60 I CB -0.273 37.944 38.000 0.362 0.000 1.092 60 I HN -0.093 nan 8.210 nan 0.000 0.442 61 L N 1.260 122.445 121.223 -0.063 0.000 2.307 61 L HA -0.002 4.336 4.340 -0.003 0.000 0.211 61 L C 2.924 179.687 176.870 -0.178 0.000 1.099 61 L CA 0.962 55.595 54.840 -0.345 0.000 0.816 61 L CB -0.603 40.999 42.059 -0.762 0.000 0.952 61 L HN 0.389 nan 8.230 nan 0.000 0.455 62 S N 0.739 116.490 115.700 0.086 0.000 2.370 62 S HA -0.088 4.380 4.470 -0.003 0.000 0.226 62 S C -0.739 174.062 174.600 0.335 0.000 1.033 62 S CA 0.922 59.381 58.200 0.431 0.000 1.011 62 S CB -1.890 61.695 63.200 0.642 0.000 0.852 62 S HN 0.256 nan 8.310 nan 0.000 0.457 63 P HA 0.130 nan 4.420 nan 0.000 0.247 63 P C 0.686 178.015 177.300 0.048 0.000 1.225 63 P CA 0.532 63.677 63.100 0.075 0.000 0.768 63 P CB -0.032 31.681 31.700 0.022 0.000 1.020 64 Q N -1.648 118.154 119.800 0.004 0.000 2.352 64 Q HA 0.183 4.521 4.340 -0.003 0.000 0.212 64 Q C 0.572 176.539 176.000 -0.055 0.000 0.888 64 Q CA 0.341 56.175 55.803 0.052 0.000 0.934 64 Q CB -0.234 28.488 28.738 -0.027 0.000 1.093 64 Q HN 0.278 nan 8.270 nan 0.000 0.523 70 K N 0.864 121.225 120.400 -0.066 0.000 2.551 70 K HA 0.165 4.483 4.320 -0.003 0.000 0.192 70 K C 1.639 178.191 176.600 -0.081 0.000 1.027 70 K CA 0.353 56.583 56.287 -0.095 0.000 1.059 70 K CB -0.122 32.224 32.500 -0.258 0.000 0.831 70 K HN 0.460 nan 8.250 nan 0.000 0.508 71 V N 0.452 120.343 119.914 -0.038 0.000 2.913 71 V HA -0.172 3.946 4.120 -0.003 0.000 0.260 71 V C 0.467 176.383 176.094 -0.297 0.000 1.098 71 V CA 1.223 63.390 62.300 -0.222 0.000 1.121 71 V CB -0.420 31.138 31.823 -0.442 0.000 0.714 71 V HN 0.238 nan 8.190 nan 0.000 0.487 72 Y N -0.629 119.581 120.300 -0.149 0.000 2.801 72 Y HA 0.412 4.960 4.550 -0.003 0.000 0.340 72 Y C 0.303 176.158 175.900 -0.075 0.000 1.088 72 Y CA -0.403 57.637 58.100 -0.100 0.000 1.444 72 Y CB 0.367 38.798 38.460 -0.048 0.000 1.251 72 Y HN -0.018 nan 8.280 nan 0.000 0.522 73 V N 1.524 121.468 119.914 0.049 0.000 2.370 73 V HA 0.127 4.245 4.120 -0.003 0.000 0.279 73 V C 0.172 176.316 176.094 0.084 0.000 1.029 73 V CA -1.462 60.860 62.300 0.035 0.000 0.870 73 V CB 1.413 33.252 31.823 0.027 0.000 0.984 73 V HN 0.228 nan 8.190 nan 0.000 0.451 74 K N 4.165 124.576 120.400 0.018 0.000 2.436 74 K HA 0.133 4.452 4.320 -0.003 0.000 0.282 74 K C -0.754 175.822 176.600 -0.040 0.000 1.044 74 K CA 0.056 56.372 56.287 0.049 0.000 1.028 74 K CB 0.081 32.608 32.500 0.046 0.000 0.919 74 K HN 0.752 nan 8.250 nan 0.000 0.474 75 H N 4.089 123.168 119.070 0.016 0.000 2.495 75 H HA 0.332 4.886 4.556 -0.003 0.000 0.348 75 H C -1.997 173.331 175.328 -0.001 0.000 1.113 75 H CA -1.620 54.422 56.048 -0.011 0.000 1.195 75 H CB 1.258 30.987 29.762 -0.055 0.000 1.521 75 H HN 0.614 nan 8.280 nan 0.000 0.509 76 P HA 0.068 nan 4.420 nan 0.000 0.272 76 P C 0.315 177.648 177.300 0.055 0.000 1.230 76 P CA -0.324 62.803 63.100 0.046 0.000 0.788 76 P CB 0.971 32.675 31.700 0.006 0.000 0.949 77 A N 1.780 124.632 122.820 0.054 0.000 2.019 77 A HA -0.182 4.136 4.320 -0.003 0.000 0.219 77 A C 1.506 179.110 177.584 0.033 0.000 1.164 77 A CA 1.877 53.941 52.037 0.046 0.000 0.644 77 A CB -1.034 17.991 19.000 0.042 0.000 0.805 77 A HN 0.699 nan 8.150 nan 0.000 0.449 78 D N -0.828 119.598 120.400 0.045 0.000 2.340 78 D HA 0.097 4.735 4.640 -0.003 0.000 0.220 78 D C 0.248 176.562 176.300 0.024 0.000 1.039 78 D CA 0.022 54.058 54.000 0.059 0.000 0.866 78 D CB -0.233 40.642 40.800 0.125 0.000 0.913 78 D HN 0.438 nan 8.370 nan 0.000 0.523 79 I N 1.480 122.018 120.570 -0.053 0.000 2.382 79 I HA 0.249 4.418 4.170 -0.003 0.000 0.285 79 I C -2.398 173.617 176.117 -0.168 0.000 1.007 79 I CA -2.405 58.791 61.300 -0.174 0.000 1.142 79 I CB 1.845 39.630 38.000 -0.358 0.000 1.289 79 I HN -0.387 nan 8.210 nan 0.000 0.453 80 P HA -0.075 nan 4.420 nan 0.000 0.262 80 P C -0.523 176.613 177.300 -0.272 0.000 1.182 80 P CA 0.117 63.125 63.100 -0.153 0.000 0.761 80 P CB 0.468 32.110 31.700 -0.097 0.000 0.795 81 D N 2.694 122.921 120.400 -0.288 0.000 2.638 81 D HA 0.015 4.653 4.640 -0.003 0.000 0.245 81 D C 0.927 177.052 176.300 -0.292 0.000 1.176 81 D CA -0.592 53.092 54.000 -0.527 0.000 0.996 81 D CB -0.407 40.123 40.800 -0.450 0.000 1.012 81 D HN 0.285 nan 8.370 nan 0.000 0.515 82 Y N 3.202 123.279 120.300 -0.372 0.000 2.096 82 Y HA -0.323 4.225 4.550 -0.002 0.000 0.278 82 Y C 1.777 177.478 175.900 -0.331 0.000 1.192 82 Y CA 2.038 59.967 58.100 -0.284 0.000 1.143 82 Y CB 0.201 38.506 38.460 -0.258 0.000 0.963 82 Y HN 0.189 nan 8.280 nan 0.000 0.505 83 K N -0.115 120.017 120.400 -0.447 0.000 2.057 83 K HA -0.170 4.148 4.320 -0.003 0.000 0.207 83 K C 2.126 178.569 176.600 -0.261 0.000 1.049 83 K CA 1.797 57.663 56.287 -0.701 0.000 0.931 83 K CB -0.168 31.827 32.500 -0.841 0.000 0.714 83 K HN 0.325 nan 8.250 nan 0.000 0.440 84 K N 0.828 121.127 120.400 -0.169 0.000 2.097 84 K HA -0.056 4.262 4.320 -0.003 0.000 0.205 84 K C 2.075 178.731 176.600 0.093 0.000 1.050 84 K CA 0.931 57.234 56.287 0.027 0.000 0.938 84 K CB -0.104 32.344 32.500 -0.085 0.000 0.718 84 K HN 0.080 nan 8.250 nan 0.000 0.442 85 L N 1.381 122.572 121.223 -0.054 0.000 2.191 85 L HA -0.176 4.162 4.340 -0.003 0.000 0.212 85 L C 2.514 179.336 176.870 -0.081 0.000 1.103 85 L CA 1.202 56.014 54.840 -0.048 0.000 0.769 85 L CB -0.590 41.419 42.059 -0.083 0.000 0.908 85 L HN 0.266 nan 8.230 nan 0.000 0.438 86 S N -0.714 114.863 115.700 -0.205 0.000 2.474 86 S HA -0.063 4.405 4.470 -0.003 0.000 0.235 86 S C 0.682 175.100 174.600 -0.304 0.000 0.997 86 S CA 0.058 58.066 58.200 -0.320 0.000 0.949 86 S CB -0.513 62.396 63.200 -0.486 0.000 0.766 86 S HN 0.127 nan 8.310 nan 0.000 0.517 87 F N 2.782 122.754 119.950 0.037 0.000 2.380 87 F HA 0.380 4.905 4.527 -0.003 0.000 0.325 87 F C -0.676 175.155 175.800 0.053 0.000 1.136 87 F CA -2.040 56.016 58.000 0.094 0.000 1.171 87 F CB 0.372 39.476 39.000 0.173 0.000 1.230 87 F HN -0.047 nan 8.300 nan 0.000 0.554 88 P HA -0.133 nan 4.420 nan 0.000 0.225 88 P C 1.095 178.510 177.300 0.191 0.000 1.156 88 P CA 1.121 64.397 63.100 0.293 0.000 0.787 88 P CB 0.092 31.889 31.700 0.162 0.000 0.802 89 E N 0.337 120.545 120.200 0.012 0.000 2.072 89 E HA 0.065 4.413 4.350 -0.003 0.000 0.191 89 E C 1.021 177.514 176.600 -0.177 0.000 0.985 89 E CA 1.114 57.486 56.400 -0.047 0.000 0.801 89 E CB -0.252 29.412 29.700 -0.060 0.000 0.750 89 E HN 0.228 nan 8.360 nan 0.000 0.452 90 G N -0.676 107.822 108.800 -0.503 0.000 2.428 90 G HA2 -0.070 3.888 3.960 -0.003 0.000 0.202 90 G HA3 -0.070 3.888 3.960 -0.003 0.000 0.202 90 G C -0.621 174.068 174.900 -0.351 0.000 1.247 90 G CA -0.402 44.160 45.100 -0.896 0.000 1.020 90 G HN 0.440 nan 8.290 nan 0.000 0.529 91 F N -1.520 118.194 119.950 -0.394 0.000 2.711 91 F HA 0.905 5.431 4.527 -0.003 0.000 0.313 91 F C -0.663 175.104 175.800 -0.055 0.000 1.141 91 F CA -1.500 56.380 58.000 -0.200 0.000 0.941 91 F CB 1.126 40.009 39.000 -0.196 0.000 1.349 91 F HN 0.646 nan 8.300 nan 0.000 0.464 92 K N 1.619 122.053 120.400 0.056 0.000 2.221 92 K HA 0.536 4.854 4.320 -0.003 0.000 0.243 92 K C -1.540 175.192 176.600 0.219 0.000 0.968 92 K CA -0.735 55.509 56.287 -0.071 0.000 0.846 92 K CB 2.360 34.817 32.500 -0.073 0.000 1.141 92 K HN 0.822 nan 8.250 nan 0.000 0.434 93 W N 0.995 122.273 121.300 -0.037 0.000 3.032 93 W HA 0.545 5.203 4.660 -0.003 0.000 0.335 93 W C -1.130 175.314 176.519 -0.125 0.000 1.154 93 W CA -0.640 56.697 57.345 -0.012 0.000 1.204 93 W CB 1.010 30.545 29.460 0.125 0.000 1.416 93 W HN 0.521 nan 8.180 nan 0.000 0.521 94 E N 1.745 122.038 120.200 0.155 0.000 2.369 94 E HA 0.648 4.997 4.350 -0.003 0.000 0.270 94 E C -1.363 175.286 176.600 0.082 0.000 0.909 94 E CA -1.226 55.181 56.400 0.012 0.000 0.775 94 E CB 3.741 33.390 29.700 -0.085 0.000 1.270 94 E HN 0.441 nan 8.360 nan 0.000 0.445 95 R N 0.778 121.284 120.500 0.010 0.000 2.643 95 R HA 0.445 4.783 4.340 -0.003 0.000 0.269 95 R C -2.016 174.193 176.300 -0.152 0.000 1.037 95 R CA -0.500 55.567 56.100 -0.055 0.000 0.894 95 R CB 1.739 32.066 30.300 0.045 0.000 1.238 95 R HN 0.312 nan 8.270 nan 0.000 0.459 96 V N 4.645 124.444 119.914 -0.191 0.000 2.459 96 V HA 0.502 4.621 4.120 -0.003 0.000 0.295 96 V C -0.064 175.851 176.094 -0.298 0.000 1.029 96 V CA -0.619 61.556 62.300 -0.209 0.000 0.874 96 V CB 1.707 33.439 31.823 -0.150 0.000 0.985 96 V HN 0.717 nan 8.190 nan 0.000 0.438 97 M N 4.712 124.118 119.600 -0.323 0.000 2.167 97 M HA 0.494 4.972 4.480 -0.003 0.000 0.333 97 M C -0.727 175.431 176.300 -0.237 0.000 1.030 97 M CA -0.377 54.670 55.300 -0.422 0.000 0.963 97 M CB 1.460 33.729 32.600 -0.552 0.000 1.589 97 M HN 0.528 nan 8.290 nan 0.000 0.431 98 N N 3.612 122.166 118.700 -0.242 0.000 2.501 98 N HA 0.410 5.148 4.740 -0.003 0.000 0.245 98 N C -1.385 174.026 175.510 -0.165 0.000 0.974 98 N CA -0.105 52.877 53.050 -0.113 0.000 0.941 98 N CB 0.953 39.395 38.487 -0.075 0.000 1.122 98 N HN 0.399 nan 8.380 nan 0.000 0.507 99 F N 0.918 120.837 119.950 -0.051 0.000 2.375 99 F HA 0.130 4.655 4.527 -0.003 0.000 0.333 99 F C 2.123 177.892 175.800 -0.052 0.000 1.104 99 F CA -0.713 57.246 58.000 -0.068 0.000 1.149 99 F CB 1.101 40.125 39.000 0.040 0.000 1.190 99 F HN 0.476 nan 8.300 nan 0.000 0.533 100 E N -0.029 120.213 120.200 0.068 0.000 2.265 100 E HA -0.211 4.137 4.350 -0.003 0.000 0.196 100 E C 0.573 177.276 176.600 0.172 0.000 0.996 100 E CA 1.500 57.960 56.400 0.099 0.000 0.832 100 E CB -0.366 29.382 29.700 0.081 0.000 0.756 100 E HN 0.680 nan 8.360 nan 0.000 0.491 101 D N -0.474 120.099 120.400 0.289 0.000 2.342 101 D HA 0.122 4.760 4.640 -0.003 0.000 0.221 101 D C 1.263 177.635 176.300 0.120 0.000 1.101 101 D CA 0.412 54.548 54.000 0.227 0.000 0.837 101 D CB 0.604 41.580 40.800 0.293 0.000 0.938 101 D HN 0.354 nan 8.370 nan 0.000 0.508 102 G N -0.724 108.127 108.800 0.084 0.000 2.218 102 G HA2 -0.150 3.809 3.960 -0.003 0.000 0.216 102 G HA3 -0.150 3.809 3.960 -0.003 0.000 0.216 102 G C 0.712 175.521 174.900 -0.152 0.000 0.994 102 G CA -0.157 44.934 45.100 -0.016 0.000 0.637 102 G HN 0.742 nan 8.290 nan 0.000 0.505 103 G N -0.375 108.250 108.800 -0.292 0.000 2.414 103 G HA2 0.541 4.499 3.960 -0.003 0.000 0.236 103 G HA3 0.541 4.499 3.960 -0.003 0.000 0.236 103 G C -0.212 174.440 174.900 -0.413 0.000 1.293 103 G CA 0.773 45.274 45.100 -0.998 0.000 0.869 103 G HN 1.155 nan 8.290 nan 0.000 0.556 104 V N 2.118 121.756 119.914 -0.461 0.000 2.760 104 V HA 0.501 4.620 4.120 -0.003 0.000 0.309 104 V C -0.358 175.671 176.094 -0.109 0.000 1.077 104 V CA -0.680 61.545 62.300 -0.124 0.000 0.910 104 V CB 2.054 33.801 31.823 -0.127 0.000 1.008 104 V HN 0.613 nan 8.190 nan 0.000 0.424 105 V N 3.050 122.939 119.914 -0.042 0.000 2.656 105 V HA 0.743 4.862 4.120 -0.003 0.000 0.307 105 V C 0.046 175.968 176.094 -0.288 0.000 1.051 105 V CA -0.428 61.736 62.300 -0.226 0.000 0.893 105 V CB 2.547 34.194 31.823 -0.293 0.000 0.999 105 V HN 1.045 nan 8.190 nan 0.000 0.426 106 T N 1.365 115.717 114.554 -0.337 0.000 2.885 106 T HA 0.881 5.230 4.350 -0.003 0.000 0.285 106 T C -0.869 173.623 174.700 -0.346 0.000 1.019 106 T CA -0.718 61.212 62.100 -0.283 0.000 1.010 106 T CB 1.851 70.602 68.868 -0.195 0.000 1.022 106 T HN 0.409 nan 8.240 nan 0.000 0.466 107 V N 1.282 121.041 119.914 -0.260 0.000 2.841 107 V HA 0.805 4.923 4.120 -0.003 0.000 0.310 107 V C -0.106 175.814 176.094 -0.289 0.000 1.090 107 V CA -0.791 61.361 62.300 -0.246 0.000 0.930 107 V CB 2.050 33.797 31.823 -0.128 0.000 1.014 107 V HN 1.184 nan 8.190 nan 0.000 0.425 108 T N 3.206 117.545 114.554 -0.358 0.000 2.916 108 T HA 0.569 4.917 4.350 -0.003 0.000 0.298 108 T C -1.419 172.935 174.700 -0.577 0.000 1.031 108 T CA -0.350 61.499 62.100 -0.418 0.000 0.993 108 T CB 1.704 70.418 68.868 -0.256 0.000 1.045 108 T HN 0.754 nan 8.240 nan 0.000 0.454 109 Q N 3.046 122.380 119.800 -0.776 0.000 2.345 109 Q HA 0.339 4.677 4.340 -0.003 0.000 0.275 109 Q C -2.037 173.602 176.000 -0.601 0.000 1.063 109 Q CA -0.581 54.696 55.803 -0.876 0.000 0.819 109 Q CB 2.508 30.151 28.738 -1.826 0.000 1.356 109 Q HN 0.833 nan 8.270 nan 0.000 0.418 110 D N 1.222 121.393 120.400 -0.382 0.000 2.505 110 D HA 0.456 5.095 4.640 -0.003 0.000 0.249 110 D C -1.308 174.880 176.300 -0.187 0.000 1.082 110 D CA -0.168 53.674 54.000 -0.263 0.000 0.839 110 D CB 1.669 42.383 40.800 -0.144 0.000 1.317 110 D HN 0.373 nan 8.370 nan 0.000 0.497 111 S N 1.431 116.977 115.700 -0.256 0.000 2.552 111 S HA 0.549 5.017 4.470 -0.003 0.000 0.314 111 S C -0.315 174.344 174.600 0.099 0.000 1.099 111 S CA -0.661 57.514 58.200 -0.040 0.000 1.070 111 S CB 1.513 64.461 63.200 -0.420 0.000 0.998 111 S HN 0.584 nan 8.310 nan 0.000 0.474 112 S N 2.521 118.414 115.700 0.322 0.000 2.851 112 S HA 0.871 5.339 4.470 -0.003 0.000 0.313 112 S C -1.486 173.419 174.600 0.509 0.000 1.163 112 S CA -0.855 57.553 58.200 0.348 0.000 0.850 112 S CB 1.086 64.384 63.200 0.163 0.000 1.245 112 S HN 0.470 nan 8.310 nan 0.000 0.558 113 L N 0.879 122.317 121.223 0.358 0.000 2.410 113 L HA 0.710 5.048 4.340 -0.003 0.000 0.270 113 L C -1.105 175.829 176.870 0.106 0.000 0.983 113 L CA -0.030 54.947 54.840 0.229 0.000 0.822 113 L CB 1.782 43.992 42.059 0.251 0.000 1.285 113 L HN 0.995 nan 8.230 nan 0.000 0.409 114 Q N 3.360 123.183 119.800 0.038 0.000 2.295 114 Q HA 0.349 4.687 4.340 -0.003 0.000 0.268 114 Q C -1.155 174.838 176.000 -0.011 0.000 1.010 114 Q CA -0.433 55.383 55.803 0.023 0.000 0.856 114 Q CB 1.653 30.415 28.738 0.039 0.000 1.349 114 Q HN 0.781 nan 8.270 nan 0.000 0.412 115 D N 2.681 123.074 120.400 -0.011 0.000 2.911 115 D HA -0.206 4.432 4.640 -0.003 0.000 0.227 115 D C 0.611 176.883 176.300 -0.047 0.000 1.164 115 D CA 1.762 55.750 54.000 -0.020 0.000 0.782 115 D CB -1.350 39.444 40.800 -0.010 0.000 1.094 115 D HN 1.142 nan 8.370 nan 0.000 0.425 116 G N -1.337 107.417 108.800 -0.076 0.000 2.166 116 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.260 116 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.260 116 G C 0.424 175.183 174.900 -0.235 0.000 0.986 116 G CA 0.570 45.588 45.100 -0.136 0.000 0.683 116 G HN 0.608 nan 8.290 nan 0.000 0.527 117 C N 0.107 119.285 119.300 -0.203 0.000 2.456 117 C HA 0.732 5.190 4.460 -0.003 0.000 0.325 117 C C 0.495 175.359 174.990 -0.210 0.000 1.217 117 C CA -1.284 57.602 59.018 -0.219 0.000 1.687 117 C CB 0.480 28.170 27.740 -0.083 0.000 2.270 117 C HN 0.295 nan 8.230 nan 0.000 0.499 118 F N 3.497 123.400 119.950 -0.078 0.000 2.459 118 F HA 0.417 4.942 4.527 -0.003 0.000 0.346 118 F C 0.647 176.354 175.800 -0.155 0.000 1.128 118 F CA -0.107 57.825 58.000 -0.113 0.000 1.268 118 F CB 0.316 39.198 39.000 -0.196 0.000 1.161 118 F HN 0.184 nan 8.300 nan 0.000 0.583 119 I N 4.071 124.737 120.570 0.159 0.000 2.418 119 I HA 0.220 4.388 4.170 -0.003 0.000 0.287 119 I C -1.062 175.205 176.117 0.252 0.000 1.008 119 I CA -1.004 60.365 61.300 0.115 0.000 1.104 119 I CB 1.064 39.143 38.000 0.133 0.000 1.264 119 I HN 0.346 nan 8.210 nan 0.000 0.438 120 Y N 4.793 125.200 120.300 0.178 0.000 2.341 120 Y HA 0.499 5.047 4.550 -0.003 0.000 0.338 120 Y C 0.166 176.113 175.900 0.078 0.000 0.965 120 Y CA -1.578 56.581 58.100 0.097 0.000 1.108 120 Y CB 1.687 40.226 38.460 0.132 0.000 1.180 120 Y HN 0.341 nan 8.280 nan 0.000 0.458 121 K N 3.107 123.593 120.400 0.144 0.000 2.413 121 K HA 0.717 5.035 4.320 -0.003 0.000 0.257 121 K C -1.443 175.119 176.600 -0.063 0.000 0.946 121 K CA -0.733 55.586 56.287 0.054 0.000 0.823 121 K CB 2.295 34.804 32.500 0.015 0.000 1.109 121 K HN 0.327 nan 8.250 nan 0.000 0.427 122 V N 2.719 122.611 119.914 -0.037 0.000 2.588 122 V HA 0.428 4.546 4.120 -0.003 0.000 0.304 122 V C -0.535 175.505 176.094 -0.090 0.000 1.042 122 V CA -1.024 61.194 62.300 -0.137 0.000 0.877 122 V CB 1.744 33.512 31.823 -0.091 0.000 0.996 122 V HN 0.660 nan 8.190 nan 0.000 0.425 123 K N 3.611 123.932 120.400 -0.131 0.000 2.316 123 K HA 0.714 5.032 4.320 -0.003 0.000 0.251 123 K C -1.645 174.947 176.600 -0.014 0.000 0.934 123 K CA -0.604 55.640 56.287 -0.072 0.000 0.802 123 K CB 2.801 35.243 32.500 -0.096 0.000 1.171 123 K HN 0.578 nan 8.250 nan 0.000 0.426 124 F N 3.583 123.434 119.950 -0.165 0.000 2.573 124 F HA 0.496 5.021 4.527 -0.002 0.000 0.316 124 F C -1.601 174.136 175.800 -0.105 0.000 1.148 124 F CA -0.746 57.181 58.000 -0.122 0.000 0.940 124 F CB 0.970 39.920 39.000 -0.083 0.000 1.214 124 F HN 0.367 nan 8.300 nan 0.000 0.448 125 I N 5.402 125.841 120.570 -0.218 0.000 2.447 125 I HA 0.565 4.733 4.170 -0.003 0.000 0.287 125 I C -0.048 175.931 176.117 -0.231 0.000 1.023 125 I CA -0.814 60.423 61.300 -0.105 0.000 1.083 125 I CB 1.966 39.911 38.000 -0.091 0.000 1.245 125 I HN 0.797 nan 8.210 nan 0.000 0.434 126 G N 5.755 114.556 108.800 0.002 0.000 2.470 126 G HA2 0.698 4.656 3.960 -0.003 0.000 0.320 126 G HA3 0.698 4.656 3.960 -0.003 0.000 0.320 126 G C -0.878 174.121 174.900 0.165 0.000 1.245 126 G CA -0.512 44.661 45.100 0.121 0.000 0.935 126 G HN 0.508 nan 8.290 nan 0.000 0.476 127 V N 0.277 120.200 119.914 0.014 0.000 3.130 127 V HA 0.792 4.910 4.120 -0.003 0.000 0.310 127 V C 0.361 176.313 176.094 -0.237 0.000 1.158 127 V CA -0.994 61.285 62.300 -0.034 0.000 1.029 127 V CB 1.815 33.608 31.823 -0.051 0.000 1.057 127 V HN 0.858 nan 8.190 nan 0.000 0.436 128 N N -0.245 118.376 118.700 -0.131 0.000 2.829 128 N HA -0.184 4.555 4.740 -0.003 0.000 0.250 128 N C -0.821 174.540 175.510 -0.248 0.000 1.090 128 N CA 0.975 53.922 53.050 -0.171 0.000 0.781 128 N CB -1.606 36.772 38.487 -0.183 0.000 1.124 128 N HN 0.759 nan 8.380 nan 0.000 0.559 129 F N 1.111 121.026 119.950 -0.059 0.000 2.467 129 F HA 0.337 4.863 4.527 -0.002 0.000 0.362 129 F C -1.275 174.499 175.800 -0.042 0.000 1.090 129 F CA -1.610 56.345 58.000 -0.076 0.000 1.202 129 F CB 0.375 39.292 39.000 -0.139 0.000 1.113 129 F HN -0.057 nan 8.300 nan 0.000 0.541 130 P HA -0.016 nan 4.420 nan 0.000 0.266 130 P C 0.595 177.935 177.300 0.066 0.000 1.195 130 P CA 0.158 63.303 63.100 0.074 0.000 0.768 130 P CB 0.773 32.507 31.700 0.056 0.000 0.838 131 S N 1.368 117.094 115.700 0.045 0.000 2.419 131 S HA -0.170 4.298 4.470 -0.003 0.000 0.233 131 S C 1.070 175.674 174.600 0.007 0.000 1.016 131 S CA 1.391 59.610 58.200 0.031 0.000 0.974 131 S CB -0.745 62.471 63.200 0.028 0.000 0.786 131 S HN 0.553 nan 8.310 nan 0.000 0.492 132 D N 1.042 121.443 120.400 0.002 0.000 2.342 132 D HA 0.296 4.934 4.640 -0.003 0.000 0.221 132 D C 0.819 177.097 176.300 -0.037 0.000 1.101 132 D CA -0.020 53.971 54.000 -0.016 0.000 0.837 132 D CB -0.497 40.298 40.800 -0.009 0.000 0.938 132 D HN 0.437 nan 8.370 nan 0.000 0.508 133 G N 1.219 109.995 108.800 -0.040 0.000 2.547 133 G HA2 0.345 4.304 3.960 -0.003 0.000 0.291 133 G HA3 0.345 4.304 3.960 -0.003 0.000 0.291 133 G C -1.480 173.313 174.900 -0.178 0.000 1.211 133 G CA -1.207 43.837 45.100 -0.094 0.000 0.950 133 G HN -0.120 nan 8.290 nan 0.000 0.504 134 P HA -0.066 nan 4.420 nan 0.000 0.220 134 P C 1.878 178.997 177.300 -0.301 0.000 1.148 134 P CA 0.443 63.326 63.100 -0.361 0.000 0.803 134 P CB 0.158 31.507 31.700 -0.586 0.000 0.782 135 V N -0.012 119.716 119.914 -0.310 0.000 2.283 135 V HA -0.179 3.940 4.120 -0.003 0.000 0.243 135 V C 2.571 178.545 176.094 -0.201 0.000 1.039 135 V CA 1.700 63.832 62.300 -0.280 0.000 1.016 135 V CB -1.074 30.430 31.823 -0.531 0.000 0.650 135 V HN 0.019 nan 8.190 nan 0.000 0.449 136 M N -0.484 119.020 119.600 -0.160 0.000 2.394 136 M HA -0.039 4.439 4.480 -0.003 0.000 0.264 136 M C 1.778 178.032 176.300 -0.077 0.000 1.073 136 M CA 1.256 56.508 55.300 -0.081 0.000 1.111 136 M CB -0.907 31.673 32.600 -0.033 0.000 1.401 136 M HN 0.353 nan 8.290 nan 0.000 0.448 137 Q N 0.377 120.118 119.800 -0.099 0.000 2.247 137 Q HA 0.139 4.477 4.340 -0.003 0.000 0.204 137 Q C -0.139 175.797 176.000 -0.107 0.000 0.872 137 Q CA -0.019 55.730 55.803 -0.090 0.000 0.951 137 Q CB 0.354 29.044 28.738 -0.080 0.000 1.099 137 Q HN 0.449 nan 8.270 nan 0.000 0.501 138 K N 1.083 121.402 120.400 -0.135 0.000 3.244 138 K HA -0.151 4.167 4.320 -0.003 0.000 0.270 138 K C 0.186 176.706 176.600 -0.134 0.000 1.016 138 K CA 0.272 56.465 56.287 -0.157 0.000 0.754 138 K CB -0.498 31.903 32.500 -0.165 0.000 1.326 138 K HN 0.012 nan 8.250 nan 0.000 0.465 139 K N -0.034 120.283 120.400 -0.139 0.000 2.397 139 K HA 0.024 4.342 4.320 -0.003 0.000 0.202 139 K C 0.813 177.346 176.600 -0.111 0.000 1.022 139 K CA 0.498 56.715 56.287 -0.116 0.000 1.141 139 K CB 0.635 33.062 32.500 -0.122 0.000 0.857 139 K HN 0.556 nan 8.250 nan 0.000 0.514 140 T N -0.997 113.483 114.554 -0.124 0.000 2.934 140 T HA 0.589 4.937 4.350 -0.003 0.000 0.283 140 T C 0.573 175.220 174.700 -0.090 0.000 1.005 140 T CA -0.883 61.152 62.100 -0.109 0.000 1.041 140 T CB 1.141 69.930 68.868 -0.131 0.000 1.042 140 T HN 0.169 nan 8.240 nan 0.000 0.505 141 M N 0.071 119.631 119.600 -0.068 0.000 3.718 141 M HA 0.611 5.089 4.480 -0.003 0.000 0.421 141 M C 0.143 176.444 176.300 0.001 0.000 1.795 141 M CA -0.602 54.687 55.300 -0.019 0.000 0.603 141 M CB 0.313 32.916 32.600 0.005 0.000 1.428 141 M HN 1.311 nan 8.290 nan 0.000 0.514 142 G N 0.168 108.938 108.800 -0.050 0.000 2.619 142 G HA2 -0.105 3.853 3.960 -0.003 0.000 0.686 142 G HA3 -0.105 3.853 3.960 -0.003 0.000 0.686 142 G C -1.537 173.330 174.900 -0.055 0.000 1.256 142 G CA -1.102 43.997 45.100 -0.001 0.000 0.826 142 G HN 0.599 nan 8.290 nan 0.000 0.619 143 W N 0.819 122.210 121.300 0.153 0.000 2.313 143 W HA 0.575 5.233 4.660 -0.003 0.000 0.328 143 W C 0.948 177.531 176.519 0.106 0.000 1.197 143 W CA -0.499 56.920 57.345 0.124 0.000 1.235 143 W CB 0.692 30.203 29.460 0.086 0.000 1.158 143 W HN 0.501 nan 8.180 nan 0.000 0.578 144 E N 3.207 123.623 120.200 0.361 0.000 2.408 144 E HA 0.079 4.427 4.350 -0.003 0.000 0.259 144 E C -1.822 174.884 176.600 0.176 0.000 1.110 144 E CA -1.358 55.182 56.400 0.233 0.000 0.929 144 E CB -0.336 29.468 29.700 0.174 0.000 0.971 144 E HN 0.079 nan 8.360 nan 0.000 0.438 145 P HA -0.012 nan 4.420 nan 0.000 0.270 145 P C -0.492 176.802 177.300 -0.010 0.000 1.223 145 P CA -0.002 63.125 63.100 0.045 0.000 0.785 145 P CB 0.708 32.432 31.700 0.039 0.000 0.923 146 S N -0.204 115.454 115.700 -0.070 0.000 2.651 146 S HA 0.697 5.165 4.470 -0.003 0.000 0.279 146 S C -0.936 173.593 174.600 -0.119 0.000 1.148 146 S CA -0.610 57.519 58.200 -0.118 0.000 0.837 146 S CB 1.402 64.465 63.200 -0.229 0.000 1.138 146 S HN 0.357 nan 8.310 nan 0.000 0.478 147 T N 1.319 115.806 114.554 -0.111 0.000 2.965 147 T HA 0.433 4.781 4.350 -0.003 0.000 0.306 147 T C -1.106 173.559 174.700 -0.057 0.000 0.991 147 T CA -0.465 61.590 62.100 -0.075 0.000 1.001 147 T CB 1.277 70.105 68.868 -0.067 0.000 0.984 147 T HN 0.727 nan 8.240 nan 0.000 0.446 148 E N 2.553 122.691 120.200 -0.103 0.000 2.249 148 E HA 0.324 4.673 4.350 -0.003 0.000 0.280 148 E C -0.197 176.286 176.600 -0.196 0.000 1.016 148 E CA -0.883 55.420 56.400 -0.161 0.000 0.830 148 E CB 0.763 30.328 29.700 -0.225 0.000 1.081 148 E HN 0.270 nan 8.360 nan 0.000 0.395 149 R N 5.133 125.478 120.500 -0.259 0.000 2.229 149 R HA 0.294 4.632 4.340 -0.003 0.000 0.332 149 R C -1.493 174.489 176.300 -0.530 0.000 0.989 149 R CA -0.504 55.251 56.100 -0.577 0.000 0.842 149 R CB -0.070 30.028 30.300 -0.337 0.000 1.119 149 R HN 0.450 nan 8.270 nan 0.000 0.456 150 L N 5.677 126.449 121.223 -0.752 0.000 2.319 150 L HA 0.634 4.972 4.340 -0.003 0.000 0.267 150 L C -0.823 175.814 176.870 -0.388 0.000 1.011 150 L CA -0.863 53.644 54.840 -0.555 0.000 0.818 150 L CB 1.473 43.141 42.059 -0.653 0.000 1.316 150 L HN 0.605 nan 8.230 nan 0.000 0.432 151 Y N -0.492 119.656 120.300 -0.255 0.000 2.641 151 Y HA 0.731 5.279 4.550 -0.002 0.000 0.333 151 Y C -3.155 172.709 175.900 -0.059 0.000 1.174 151 Y CA -2.658 55.379 58.100 -0.106 0.000 1.057 151 Y CB 0.735 39.172 38.460 -0.039 0.000 1.322 151 Y HN 0.318 nan 8.280 nan 0.000 0.457 152 P HA 0.472 nan 4.420 nan 0.000 0.282 152 P C -1.237 176.108 177.300 0.074 0.000 1.249 152 P CA -0.294 62.769 63.100 -0.061 0.000 0.806 152 P CB 2.187 33.868 31.700 -0.032 0.000 0.984 153 R N 1.819 122.315 120.500 -0.006 0.000 2.579 153 R HA 0.238 4.577 4.340 -0.003 0.000 0.260 153 R C -0.945 175.362 176.300 0.012 0.000 1.103 153 R CA -0.295 55.846 56.100 0.069 0.000 0.942 153 R CB 0.695 31.109 30.300 0.190 0.000 1.251 153 R HN 0.395 nan 8.270 nan 0.000 0.450 154 D N 2.544 122.958 120.400 0.022 0.000 2.945 154 D HA -0.152 4.486 4.640 -0.003 0.000 0.225 154 D C 0.662 176.965 176.300 0.004 0.000 1.158 154 D CA 2.550 56.557 54.000 0.012 0.000 0.805 154 D CB -0.949 39.858 40.800 0.011 0.000 1.098 154 D HN 1.113 nan 8.370 nan 0.000 0.426 155 G N -2.065 106.732 108.800 -0.004 0.000 2.155 155 G HA2 -0.157 3.802 3.960 -0.003 0.000 0.257 155 G HA3 -0.157 3.802 3.960 -0.003 0.000 0.257 155 G C 0.533 175.429 174.900 -0.006 0.000 0.983 155 G CA 1.249 46.348 45.100 -0.000 0.000 0.676 155 G HN 1.482 nan 8.290 nan 0.000 0.528 156 V N -3.442 116.440 119.914 -0.055 0.000 3.156 156 V HA 0.936 5.054 4.120 -0.003 0.000 0.311 156 V C -0.148 175.792 176.094 -0.257 0.000 1.208 156 V CA -1.377 60.870 62.300 -0.088 0.000 1.063 156 V CB 2.037 33.869 31.823 0.015 0.000 1.098 156 V HN 0.881 nan 8.190 nan 0.000 0.452 157 L N 1.483 122.528 121.223 -0.297 0.000 2.307 157 L HA 0.721 5.059 4.340 -0.003 0.000 0.284 157 L C -0.275 176.496 176.870 -0.166 0.000 1.023 157 L CA -0.072 54.572 54.840 -0.325 0.000 0.810 157 L CB 1.125 42.935 42.059 -0.414 0.000 1.231 157 L HN 0.867 nan 8.230 nan 0.000 0.423 158 K N 3.311 123.446 120.400 -0.441 0.000 2.328 158 K HA 0.913 5.232 4.320 -0.003 0.000 0.246 158 K C -0.777 175.503 176.600 -0.533 0.000 0.955 158 K CA -0.987 54.992 56.287 -0.513 0.000 0.817 158 K CB 2.215 34.316 32.500 -0.664 0.000 1.208 158 K HN 0.795 nan 8.250 nan 0.000 0.432 159 G N 1.181 109.816 108.800 -0.274 0.000 2.718 159 G HA2 0.519 4.477 3.960 -0.003 0.000 0.295 159 G HA3 0.519 4.477 3.960 -0.003 0.000 0.295 159 G C -1.604 173.232 174.900 -0.107 0.000 1.421 159 G CA -0.475 44.518 45.100 -0.179 0.000 0.902 159 G HN 0.419 nan 8.290 nan 0.000 0.501 160 E N -0.568 119.574 120.200 -0.096 0.000 2.369 160 E HA 0.759 5.108 4.350 -0.003 0.000 0.270 160 E C -0.646 175.853 176.600 -0.168 0.000 0.909 160 E CA -0.599 55.735 56.400 -0.110 0.000 0.775 160 E CB 2.828 32.465 29.700 -0.105 0.000 1.270 160 E HN 0.521 nan 8.360 nan 0.000 0.445 161 I N 0.558 121.000 120.570 -0.213 0.000 2.692 161 I HA 0.312 4.480 4.170 -0.003 0.000 0.293 161 I C -1.007 174.913 176.117 -0.328 0.000 1.200 161 I CA -0.854 60.289 61.300 -0.262 0.000 1.036 161 I CB 1.953 39.743 38.000 -0.350 0.000 1.258 161 I HN 0.460 nan 8.210 nan 0.000 0.421 162 H N 4.962 123.969 119.070 -0.105 0.000 2.820 162 H HA 0.371 4.924 4.556 -0.003 0.000 0.278 162 H C -0.627 174.626 175.328 -0.125 0.000 1.142 162 H CA -0.251 55.744 56.048 -0.088 0.000 1.346 162 H CB 0.738 30.466 29.762 -0.056 0.000 1.438 162 H HN 0.340 nan 8.280 nan 0.000 0.473 163 K N 1.702 122.070 120.400 -0.054 0.000 2.168 163 K HA 0.849 5.167 4.320 -0.003 0.000 0.239 163 K C -0.755 175.942 176.600 0.162 0.000 0.999 163 K CA -1.109 55.146 56.287 -0.053 0.000 0.900 163 K CB 1.870 34.125 32.500 -0.409 0.000 1.111 163 K HN 0.530 nan 8.250 nan 0.000 0.452 164 A N 1.561 124.573 122.820 0.319 0.000 2.517 164 A HA 0.458 4.777 4.320 -0.003 0.000 0.297 164 A C -1.414 176.366 177.584 0.328 0.000 1.050 164 A CA -0.730 51.474 52.037 0.278 0.000 0.694 164 A CB 0.778 19.857 19.000 0.132 0.000 1.277 164 A HN 0.570 nan 8.150 nan 0.000 0.400 165 L N 2.326 123.624 121.223 0.124 0.000 2.292 165 L HA 0.367 4.705 4.340 -0.003 0.000 0.284 165 L C 0.287 177.215 176.870 0.096 0.000 1.065 165 L CA -0.485 54.304 54.840 -0.085 0.000 0.806 165 L CB 1.490 43.428 42.059 -0.202 0.000 1.175 165 L HN 0.701 nan 8.230 nan 0.000 0.431 166 K N 4.027 124.445 120.400 0.030 0.000 2.298 166 K HA 0.382 4.701 4.320 -0.003 0.000 0.280 166 K C -0.740 175.820 176.600 -0.067 0.000 1.032 166 K CA -0.281 55.971 56.287 -0.057 0.000 0.958 166 K CB 0.854 33.328 32.500 -0.042 0.000 0.978 166 K HN 0.424 nan 8.250 nan 0.000 0.472 167 L N 3.562 124.727 121.223 -0.097 0.000 2.334 167 L HA 0.167 4.506 4.340 -0.003 0.000 0.277 167 L C 1.423 178.253 176.870 -0.067 0.000 1.075 167 L CA -0.318 54.481 54.840 -0.068 0.000 0.804 167 L CB 1.114 43.141 42.059 -0.052 0.000 1.174 167 L HN 0.619 nan 8.230 nan 0.000 0.438 168 K N 0.753 121.120 120.400 -0.054 0.000 2.074 168 K HA -0.164 4.154 4.320 -0.003 0.000 0.209 168 K C 0.279 176.859 176.600 -0.034 0.000 1.048 168 K CA 1.466 57.730 56.287 -0.038 0.000 0.926 168 K CB 0.077 32.557 32.500 -0.032 0.000 0.713 168 K HN 0.577 nan 8.250 nan 0.000 0.444 169 D N -0.312 120.066 120.400 -0.037 0.000 2.395 169 D HA 0.173 4.811 4.640 -0.003 0.000 0.226 169 D C 0.042 176.321 176.300 -0.034 0.000 1.146 169 D CA 0.346 54.328 54.000 -0.029 0.000 0.830 169 D CB 0.534 41.320 40.800 -0.024 0.000 0.958 169 D HN 0.339 nan 8.370 nan 0.000 0.501 170 G N -0.620 108.148 108.800 -0.053 0.000 2.663 170 G HA2 0.417 4.375 3.960 -0.003 0.000 0.686 170 G HA3 0.417 4.375 3.960 -0.003 0.000 0.686 170 G C 0.250 175.099 174.900 -0.085 0.000 1.246 170 G CA -0.461 44.596 45.100 -0.071 0.000 0.795 170 G HN 0.780 nan 8.290 nan 0.000 0.627 171 G N 0.082 108.799 108.800 -0.138 0.000 2.685 171 G HA2 0.394 4.352 3.960 -0.003 0.000 0.387 171 G HA3 0.394 4.352 3.960 -0.003 0.000 0.387 171 G C -0.561 174.183 174.900 -0.259 0.000 1.324 171 G CA 0.562 45.598 45.100 -0.107 0.000 0.878 171 G HN 2.051 nan 8.290 nan 0.000 0.527 172 H N -1.661 117.460 119.070 0.085 0.000 2.747 172 H HA 0.636 5.190 4.556 -0.003 0.000 0.371 172 H C -1.108 174.336 175.328 0.193 0.000 1.161 172 H CA -0.437 55.680 56.048 0.115 0.000 1.167 172 H CB 2.007 31.823 29.762 0.090 0.000 1.732 172 H HN 0.745 nan 8.280 nan 0.000 0.544 173 Y N 2.753 123.162 120.300 0.182 0.000 2.326 173 Y HA 0.401 4.949 4.550 -0.003 0.000 0.331 173 Y C -1.658 174.361 175.900 0.199 0.000 0.962 173 Y CA -1.071 57.126 58.100 0.161 0.000 1.167 173 Y CB 0.487 39.021 38.460 0.122 0.000 1.148 173 Y HN 0.476 nan 8.280 nan 0.000 0.463 174 L N 6.864 128.043 121.223 -0.073 0.000 2.350 174 L HA 0.710 5.048 4.340 -0.003 0.000 0.275 174 L C -0.806 175.942 176.870 -0.204 0.000 1.099 174 L CA -1.089 53.710 54.840 -0.070 0.000 0.808 174 L CB 1.214 43.278 42.059 0.008 0.000 1.149 174 L HN 0.388 nan 8.230 nan 0.000 0.442 175 V N 1.766 121.630 119.914 -0.083 0.000 2.668 175 V HA 0.288 4.407 4.120 -0.003 0.000 0.304 175 V C -0.442 175.649 176.094 -0.004 0.000 1.071 175 V CA -0.723 61.465 62.300 -0.187 0.000 0.894 175 V CB 1.973 33.703 31.823 -0.155 0.000 1.008 175 V HN 0.752 nan 8.190 nan 0.000 0.425 176 E N 3.275 123.451 120.200 -0.039 0.000 2.174 176 E HA 0.520 4.868 4.350 -0.003 0.000 0.282 176 E C -1.710 174.936 176.600 0.078 0.000 0.992 176 E CA -0.523 55.877 56.400 0.000 0.000 0.803 176 E CB 0.986 30.663 29.700 -0.039 0.000 1.090 176 E HN 0.467 nan 8.360 nan 0.000 0.396 177 F N 3.148 122.944 119.950 -0.256 0.000 2.421 177 F HA 0.403 4.928 4.527 -0.003 0.000 0.337 177 F C 0.165 175.836 175.800 -0.216 0.000 1.105 177 F CA -0.798 57.058 58.000 -0.240 0.000 1.049 177 F CB 1.495 40.338 39.000 -0.263 0.000 1.139 177 F HN 0.244 nan 8.300 nan 0.000 0.479 178 K N 2.369 122.729 120.400 -0.067 0.000 2.463 178 K HA 0.638 4.956 4.320 -0.003 0.000 0.255 178 K C -1.032 175.481 176.600 -0.145 0.000 0.942 178 K CA -0.631 55.600 56.287 -0.095 0.000 0.814 178 K CB 2.149 34.595 32.500 -0.090 0.000 1.122 178 K HN 0.501 nan 8.250 nan 0.000 0.425 179 S N 2.236 117.816 115.700 -0.199 0.000 2.566 179 S HA 0.632 5.100 4.470 -0.003 0.000 0.298 179 S C -0.705 173.592 174.600 -0.504 0.000 1.083 179 S CA -0.792 57.184 58.200 -0.373 0.000 0.978 179 S CB 1.084 63.968 63.200 -0.526 0.000 1.073 179 S HN 0.387 nan 8.310 nan 0.000 0.491 180 I N 2.042 122.289 120.570 -0.539 0.000 2.499 180 I HA 0.412 4.580 4.170 -0.003 0.000 0.288 180 I C -1.615 174.271 176.117 -0.386 0.000 1.048 180 I CA -0.428 60.638 61.300 -0.391 0.000 1.062 180 I CB 1.245 39.147 38.000 -0.163 0.000 1.238 180 I HN 0.521 nan 8.210 nan 0.000 0.426 181 Y N 6.057 126.417 120.300 0.099 0.000 2.328 181 Y HA 0.719 5.267 4.550 -0.003 0.000 0.336 181 Y C -0.437 175.649 175.900 0.310 0.000 0.960 181 Y CA -0.973 57.280 58.100 0.256 0.000 1.134 181 Y CB 1.682 40.233 38.460 0.152 0.000 1.166 181 Y HN 0.397 nan 8.280 nan 0.000 0.464 182 M N 3.274 123.145 119.600 0.452 0.000 1.999 182 M HA 0.592 5.070 4.480 -0.003 0.000 0.299 182 M C -0.137 176.308 176.300 0.241 0.000 0.900 182 M CA -0.412 55.075 55.300 0.312 0.000 0.904 182 M CB 1.381 34.080 32.600 0.164 0.000 1.477 182 M HN 0.668 nan 8.290 nan 0.000 0.403 183 A N 2.340 125.228 122.820 0.113 0.000 2.466 183 A HA 0.243 4.561 4.320 -0.003 0.000 0.238 183 A C 0.893 178.456 177.584 -0.035 0.000 1.074 183 A CA -0.068 51.889 52.037 -0.134 0.000 0.774 183 A CB 0.422 19.081 19.000 -0.569 0.000 1.015 183 A HN 0.915 nan 8.150 nan 0.000 0.498 184 K N 0.147 120.505 120.400 -0.071 0.000 2.366 184 K HA 0.002 4.320 4.320 -0.003 0.000 0.198 184 K C 0.159 176.735 176.600 -0.039 0.000 1.044 184 K CA 0.915 57.174 56.287 -0.047 0.000 0.973 184 K CB 0.051 32.512 32.500 -0.065 0.000 0.767 184 K HN 0.460 nan 8.250 nan 0.000 0.475 185 K N 0.293 120.658 120.400 -0.058 0.000 2.385 185 K HA 0.276 4.594 4.320 -0.003 0.000 0.248 185 K C -2.742 173.849 176.600 -0.015 0.000 0.955 185 K CA -2.249 54.019 56.287 -0.031 0.000 0.816 185 K CB 1.503 33.981 32.500 -0.036 0.000 1.250 185 K HN -0.335 nan 8.250 nan 0.000 0.434 186 P HA 0.013 nan 4.420 nan 0.000 0.235 186 P C 0.213 177.554 177.300 0.068 0.000 1.765 186 P CA -0.293 62.848 63.100 0.067 0.000 1.034 186 P CB -0.271 31.461 31.700 0.054 0.000 1.984 187 V N -0.917 119.022 119.914 0.042 0.000 3.376 187 V HA 0.133 4.251 4.120 -0.003 0.000 0.303 187 V C 0.670 176.855 176.094 0.152 0.000 1.100 187 V CA -0.767 61.552 62.300 0.031 0.000 1.126 187 V CB 0.167 31.938 31.823 -0.087 0.000 1.085 187 V HN 0.202 nan 8.190 nan 0.000 0.480 188 Q N 0.537 120.399 119.800 0.103 0.000 2.364 188 Q HA 0.408 4.746 4.340 -0.003 0.000 0.267 188 Q C -0.883 175.195 176.000 0.130 0.000 0.999 188 Q CA -0.181 55.676 55.803 0.090 0.000 0.886 188 Q CB 0.703 29.462 28.738 0.034 0.000 1.243 188 Q HN 0.734 nan 8.270 nan 0.000 0.415 189 L N 6.151 127.384 121.223 0.018 0.000 2.343 189 L HA 0.557 4.896 4.340 -0.003 0.000 0.275 189 L C -1.869 174.941 176.870 -0.100 0.000 1.056 189 L CA -2.044 52.722 54.840 -0.123 0.000 0.804 189 L CB 1.203 43.145 42.059 -0.196 0.000 1.203 189 L HN 0.704 nan 8.230 nan 0.000 0.440 190 P HA 0.242 nan 4.420 nan 0.000 0.282 190 P C -0.318 176.960 177.300 -0.036 0.000 1.287 190 P CA -0.347 62.666 63.100 -0.145 0.000 0.792 190 P CB 0.874 32.370 31.700 -0.340 0.000 1.163 191 G N -1.339 107.477 108.800 0.027 0.000 2.695 191 G HA2 0.209 4.167 3.960 -0.003 0.000 0.213 191 G HA3 0.209 4.167 3.960 -0.003 0.000 0.213 191 G C -1.092 173.968 174.900 0.266 0.000 1.406 191 G CA -0.528 44.656 45.100 0.141 0.000 1.049 191 G HN 0.463 nan 8.290 nan 0.000 0.573 192 Y N 1.191 121.589 120.300 0.164 0.000 2.496 192 Y HA 0.439 4.987 4.550 -0.003 0.000 0.334 192 Y C -0.074 175.966 175.900 0.233 0.000 1.080 192 Y CA 0.202 58.397 58.100 0.159 0.000 1.355 192 Y CB -0.010 38.507 38.460 0.094 0.000 1.193 192 Y HN 0.540 nan 8.280 nan 0.000 0.523 193 Y N 2.986 123.128 120.300 -0.264 0.000 2.871 193 Y HA 0.633 5.181 4.550 -0.003 0.000 0.331 193 Y C -2.483 173.125 175.900 -0.487 0.000 1.378 193 Y CA -2.331 55.674 58.100 -0.158 0.000 1.079 193 Y CB 0.795 39.228 38.460 -0.045 0.000 1.441 193 Y HN 0.372 nan 8.280 nan 0.000 0.446 194 Y N 0.080 120.217 120.300 -0.271 0.000 2.499 194 Y HA 0.720 5.268 4.550 -0.003 0.000 0.347 194 Y C -0.984 174.664 175.900 -0.420 0.000 0.987 194 Y CA -1.320 56.552 58.100 -0.379 0.000 1.044 194 Y CB 2.589 40.950 38.460 -0.166 0.000 1.245 194 Y HN 0.552 nan 8.280 nan 0.000 0.461 195 V N 3.075 122.837 119.914 -0.253 0.000 2.444 195 V HA 0.297 4.416 4.120 -0.003 0.000 0.294 195 V C -0.976 175.034 176.094 -0.140 0.000 1.022 195 V CA -0.983 61.184 62.300 -0.221 0.000 0.850 195 V CB 1.505 33.150 31.823 -0.296 0.000 0.992 195 V HN 0.678 nan 8.190 nan 0.000 0.426 196 D N 2.967 123.301 120.400 -0.109 0.000 2.210 196 D HA 0.609 5.248 4.640 -0.003 0.000 0.249 196 D C -0.231 176.011 176.300 -0.096 0.000 1.078 196 D CA 0.151 54.095 54.000 -0.093 0.000 0.875 196 D CB 1.938 42.696 40.800 -0.071 0.000 1.175 196 D HN 0.507 nan 8.370 nan 0.000 0.440 197 S N 1.314 116.955 115.700 -0.098 0.000 2.569 197 S HA 0.552 5.020 4.470 -0.003 0.000 0.280 197 S C -0.593 173.976 174.600 -0.052 0.000 1.111 197 S CA -0.909 57.235 58.200 -0.092 0.000 0.887 197 S CB 2.647 65.757 63.200 -0.149 0.000 1.095 197 S HN 0.364 nan 8.310 nan 0.000 0.476 198 K N 1.995 122.389 120.400 -0.010 0.000 2.615 198 K HA 0.512 4.830 4.320 -0.003 0.000 0.249 198 K C -2.076 174.580 176.600 0.093 0.000 0.977 198 K CA -0.626 55.693 56.287 0.054 0.000 0.833 198 K CB 1.091 33.648 32.500 0.095 0.000 1.208 198 K HN 0.465 nan 8.250 nan 0.000 0.443 199 L N 3.886 125.180 121.223 0.118 0.000 2.296 199 L HA 0.560 4.898 4.340 -0.003 0.000 0.286 199 L C -1.443 175.595 176.870 0.280 0.000 1.023 199 L CA 0.123 55.070 54.840 0.178 0.000 0.812 199 L CB 1.437 43.578 42.059 0.136 0.000 1.223 199 L HN 0.598 nan 8.230 nan 0.000 0.421 200 D N 5.606 126.189 120.400 0.306 0.000 2.498 200 D HA 0.384 5.022 4.640 -0.003 0.000 0.247 200 D C -0.506 175.976 176.300 0.302 0.000 1.070 200 D CA -0.203 53.973 54.000 0.294 0.000 0.842 200 D CB 2.504 43.463 40.800 0.265 0.000 1.361 200 D HN 0.295 nan 8.370 nan 0.000 0.484 201 I N 2.171 122.913 120.570 0.286 0.000 2.337 201 I HA 0.049 4.217 4.170 -0.003 0.000 0.291 201 I C 1.840 178.071 176.117 0.190 0.000 1.046 201 I CA -0.006 61.450 61.300 0.260 0.000 1.324 201 I CB 0.495 38.664 38.000 0.282 0.000 1.409 201 I HN 0.408 nan 8.210 nan 0.000 0.494 202 T N 1.169 115.812 114.554 0.149 0.000 3.051 202 T HA 0.142 4.490 4.350 -0.003 0.000 0.255 202 T C 0.644 175.361 174.700 0.028 0.000 1.085 202 T CA 0.304 62.455 62.100 0.085 0.000 1.109 202 T CB 0.187 69.102 68.868 0.077 0.000 0.921 202 T HN 0.632 nan 8.240 nan 0.000 0.488 203 S N 0.433 116.140 115.700 0.013 0.000 2.595 203 S HA 0.608 5.076 4.470 -0.003 0.000 0.270 203 S C -1.501 173.025 174.600 -0.123 0.000 1.145 203 S CA -1.022 57.116 58.200 -0.103 0.000 0.825 203 S CB 1.673 64.796 63.200 -0.128 0.000 1.107 203 S HN 1.005 nan 8.310 nan 0.000 0.461 204 H N -1.120 117.777 119.070 -0.287 0.000 3.024 204 H HA 0.669 5.224 4.556 -0.003 0.000 0.324 204 H C -0.948 174.120 175.328 -0.433 0.000 1.347 204 H CA -0.832 54.941 56.048 -0.458 0.000 1.182 204 H CB -0.051 29.240 29.762 -0.785 0.000 1.889 204 H HN 0.762 nan 8.280 nan 0.000 0.528 205 N N 0.311 118.820 118.700 -0.320 0.000 2.379 205 N HA 0.062 4.801 4.740 -0.003 0.000 0.260 205 N C 0.927 176.316 175.510 -0.201 0.000 1.254 205 N CA -0.279 52.617 53.050 -0.257 0.000 0.958 205 N CB 0.743 39.125 38.487 -0.175 0.000 1.208 205 N HN 0.895 nan 8.380 nan 0.000 0.532 206 E N -0.790 119.329 120.200 -0.136 0.000 2.085 206 E HA -0.229 4.119 4.350 -0.003 0.000 0.194 206 E C 0.185 176.783 176.600 -0.003 0.000 0.994 206 E CA 1.872 58.234 56.400 -0.063 0.000 0.801 206 E CB -0.318 29.354 29.700 -0.047 0.000 0.743 206 E HN 0.783 nan 8.360 nan 0.000 0.453 207 D N -1.804 118.587 120.400 -0.014 0.000 2.358 207 D HA -0.081 4.557 4.640 -0.003 0.000 0.224 207 D C -0.375 175.992 176.300 0.112 0.000 1.123 207 D CA -0.539 53.491 54.000 0.050 0.000 0.833 207 D CB -0.771 40.033 40.800 0.007 0.000 0.946 207 D HN 0.248 nan 8.370 nan 0.000 0.505 208 Y N 0.098 120.333 120.300 -0.110 0.000 3.491 208 Y HA -0.302 4.247 4.550 -0.003 0.000 0.215 208 Y C 1.639 177.396 175.900 -0.239 0.000 1.219 208 Y CA 0.965 58.921 58.100 -0.241 0.000 1.485 208 Y CB -2.610 35.694 38.460 -0.259 0.000 1.450 208 Y HN 0.331 nan 8.280 nan 0.000 0.603 209 T N -3.166 111.344 114.554 -0.073 0.000 3.067 209 T HA 0.339 4.687 4.350 -0.003 0.000 0.257 209 T C 0.481 175.116 174.700 -0.107 0.000 1.105 209 T CA 0.638 62.708 62.100 -0.049 0.000 1.104 209 T CB 0.487 69.347 68.868 -0.014 0.000 0.925 209 T HN 0.312 nan 8.240 nan 0.000 0.498 210 I N 1.317 121.771 120.570 -0.193 0.000 2.534 210 I HA 0.581 4.749 4.170 -0.003 0.000 0.288 210 I C -1.392 174.536 176.117 -0.316 0.000 1.077 210 I CA -1.295 59.880 61.300 -0.209 0.000 1.051 210 I CB 2.701 40.617 38.000 -0.140 0.000 1.234 210 I HN -0.144 nan 8.210 nan 0.000 0.425 211 V N 4.956 124.647 119.914 -0.372 0.000 2.808 211 V HA 0.433 4.551 4.120 -0.003 0.000 0.308 211 V C -0.629 175.346 176.094 -0.199 0.000 1.099 211 V CA -0.695 61.351 62.300 -0.424 0.000 0.920 211 V CB 2.430 33.643 31.823 -1.016 0.000 1.014 211 V HN 0.687 nan 8.190 nan 0.000 0.425 212 E N 2.881 123.025 120.200 -0.093 0.000 2.212 212 E HA 0.672 5.020 4.350 -0.003 0.000 0.268 212 E C -1.230 175.432 176.600 0.103 0.000 0.902 212 E CA -0.772 55.632 56.400 0.007 0.000 0.779 212 E CB 2.514 32.215 29.700 0.001 0.000 1.172 212 E HN 0.652 nan 8.360 nan 0.000 0.409 213 Q N 1.381 121.283 119.800 0.170 0.000 2.433 213 Q HA 0.479 4.818 4.340 -0.003 0.000 0.279 213 Q C -1.541 174.624 176.000 0.275 0.000 1.105 213 Q CA -1.025 54.932 55.803 0.256 0.000 0.815 213 Q CB 2.672 31.609 28.738 0.332 0.000 1.403 213 Q HN 0.547 nan 8.270 nan 0.000 0.435 214 Y N 0.134 120.522 120.300 0.147 0.000 2.442 214 Y HA 0.441 4.989 4.550 -0.003 0.000 0.344 214 Y C -1.407 174.565 175.900 0.120 0.000 0.976 214 Y CA -0.520 57.650 58.100 0.116 0.000 1.040 214 Y CB 2.054 40.570 38.460 0.093 0.000 1.228 214 Y HN 0.693 nan 8.280 nan 0.000 0.451 215 E N 5.661 125.536 120.200 -0.541 0.000 2.272 215 E HA 0.406 4.754 4.350 -0.003 0.000 0.269 215 E C -1.673 174.601 176.600 -0.544 0.000 0.877 215 E CA -1.115 55.079 56.400 -0.343 0.000 0.755 215 E CB 1.745 31.359 29.700 -0.143 0.000 1.192 215 E HN 0.787 nan 8.360 nan 0.000 0.422 216 R N 2.442 122.813 120.500 -0.214 0.000 2.562 216 R HA 0.783 5.122 4.340 -0.003 0.000 0.298 216 R C -1.795 174.474 176.300 -0.053 0.000 0.961 216 R CA -0.364 55.684 56.100 -0.087 0.000 0.881 216 R CB 1.697 32.052 30.300 0.092 0.000 1.159 216 R HN 0.451 nan 8.270 nan 0.000 0.450 217 A N 3.740 126.532 122.820 -0.047 0.000 2.517 217 A HA 0.491 4.810 4.320 -0.003 0.000 0.297 217 A C -1.592 175.955 177.584 -0.063 0.000 1.050 217 A CA -0.741 51.257 52.037 -0.065 0.000 0.694 217 A CB 1.829 20.777 19.000 -0.087 0.000 1.277 217 A HN 0.802 nan 8.150 nan 0.000 0.400 218 E N 0.760 120.905 120.200 -0.091 0.000 2.304 218 E HA 0.507 4.855 4.350 -0.003 0.000 0.277 218 E C -0.153 176.349 176.600 -0.164 0.000 0.898 218 E CA -0.751 55.582 56.400 -0.111 0.000 0.764 218 E CB 2.303 31.971 29.700 -0.053 0.000 1.216 218 E HN 0.898 nan 8.360 nan 0.000 0.419 219 G N 2.173 110.797 108.800 -0.293 0.000 2.448 219 G HA2 0.671 4.630 3.960 -0.003 0.000 0.285 219 G HA3 0.671 4.630 3.960 -0.003 0.000 0.285 219 G C -0.402 174.448 174.900 -0.082 0.000 1.176 219 G CA -0.346 44.624 45.100 -0.216 0.000 0.852 219 G HN 0.551 nan 8.290 nan 0.000 0.530 220 R N -0.039 120.501 120.500 0.067 0.000 2.712 220 R HA 0.318 4.656 4.340 -0.003 0.000 0.272 220 R C -1.139 175.219 176.300 0.097 0.000 1.032 220 R CA -1.043 55.063 56.100 0.010 0.000 0.874 220 R CB 0.809 31.122 30.300 0.022 0.000 1.256 220 R HN 0.515 nan 8.270 nan 0.000 0.468 221 H N 0.651 119.855 119.070 0.223 0.000 2.671 221 H HA 0.068 4.622 4.556 -0.003 0.000 0.372 221 H C 0.045 175.539 175.328 0.276 0.000 1.227 221 H CA 0.058 56.280 56.048 0.291 0.000 1.426 221 H CB 0.429 30.322 29.762 0.219 0.000 1.480 221 H HN 0.438 nan 8.280 nan 0.000 0.611 222 H N 1.490 120.804 119.070 0.408 0.000 3.038 222 H HA -0.088 4.467 4.556 -0.003 0.000 0.338 222 H C 1.081 176.457 175.328 0.079 0.000 1.041 222 H CA 0.198 56.318 56.048 0.119 0.000 1.394 222 H CB 0.670 30.530 29.762 0.164 0.000 1.357 222 H HN 0.480 nan 8.280 nan 0.000 0.600 223 L N 4.496 125.519 121.223 -0.335 0.000 2.265 223 L HA -0.162 4.177 4.340 -0.003 0.000 0.215 223 L C 1.942 179.012 176.870 0.333 0.000 1.117 223 L CA 0.925 55.735 54.840 -0.050 0.000 0.782 223 L CB -0.256 41.692 42.059 -0.185 0.000 0.914 223 L HN 0.621 nan 8.230 nan 0.000 0.441 224 F N -0.722 119.412 119.950 0.305 0.000 2.765 224 F HA 0.125 4.650 4.527 -0.003 0.000 0.302 224 F C 1.215 177.109 175.800 0.156 0.000 1.111 224 F CA -0.683 57.454 58.000 0.229 0.000 1.359 224 F CB 0.396 39.545 39.000 0.248 0.000 1.097 224 F HN 0.001 nan 8.300 nan 0.000 0.577 225 L N 0.000 121.438 121.223 0.358 0.000 2.949 225 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 225 L CA 0.000 54.951 54.840 0.185 0.000 0.813 225 L CB 0.000 42.149 42.059 0.150 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502