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 2zjw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSGPVPSRAR VYTDVNTHRP REYWDYESHV VEWGNQDDYQ LVRKLGRGKY DATA SEQUENCE SEVFEAINIT NNEKVVVKIL KPVKKKKIKR EIKILENLRG GPNIITLADI DATA SEQUENCE VKDPVSRTPA LVFEHVNNTD FKQLYQTLTD YDIRFYMYEI LKALDYCHSM DATA SEQUENCE GIMHRDVKPH NVMIDHEHRK LRLIDWGLAE FYHPGQEYNV RVASRYFKGP DATA SEQUENCE ELLVDYQMYD YSLDMWSLGC MLASMIFRKE PFFHGHDNYD QLVRIAKVLG DATA SEQUENCE TEDLYDYIDK YNIELDPRFN DILGRHSRKR WERFVHSENQ HLVSPEALDF DATA SEQUENCE LDKLLRYDHQ SRLTAREAME HPYFYTVVKD QA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 S N 0.984 116.695 115.700 0.019 0.000 2.184 2 S HA 0.709 5.233 4.470 0.089 0.000 0.159 2 S C 0.790 175.404 174.600 0.023 0.000 1.364 2 S CA 0.265 58.477 58.200 0.020 0.000 2.236 2 S CB -0.054 63.158 63.200 0.021 0.000 0.365 2 S HN 0.708 nan 8.310 nan 0.000 0.359 3 G N 0.813 109.632 108.800 0.032 0.000 2.677 3 G HA2 0.563 4.577 3.960 0.089 0.000 0.291 3 G HA3 0.563 4.577 3.960 0.089 0.000 0.291 3 G C -3.302 171.639 174.900 0.068 0.000 1.435 3 G CA -1.031 44.094 45.100 0.042 0.000 0.826 3 G HN 0.338 nan 8.290 nan 0.000 0.491 4 P HA 0.222 nan 4.420 nan 0.000 0.268 4 P C 0.112 177.534 177.300 0.204 0.000 1.208 4 P CA -0.108 63.100 63.100 0.181 0.000 0.777 4 P CB 1.118 32.970 31.700 0.252 0.000 0.875 5 V N 4.697 124.766 119.914 0.258 0.000 2.555 5 V HA 0.137 4.311 4.120 0.089 0.000 0.286 5 V C -1.295 175.025 176.094 0.376 0.000 1.044 5 V CA -1.202 61.242 62.300 0.240 0.000 1.026 5 V CB 0.223 32.141 31.823 0.159 0.000 0.981 5 V HN 0.663 nan 8.190 nan 0.000 0.480 6 P HA 0.205 nan 4.420 nan 0.000 0.272 6 P C -0.485 177.040 177.300 0.375 0.000 1.240 6 P CA -0.068 63.194 63.100 0.270 0.000 0.791 6 P CB 1.116 32.904 31.700 0.148 0.000 0.978 7 S N -0.185 115.739 115.700 0.373 0.000 2.570 7 S HA 0.661 5.184 4.470 0.089 0.000 0.270 7 S C -1.203 173.591 174.600 0.324 0.000 1.149 7 S CA -0.774 57.671 58.200 0.410 0.000 0.837 7 S CB 1.345 64.908 63.200 0.605 0.000 1.124 7 S HN 0.457 nan 8.310 nan 0.000 0.465 8 R N 0.700 121.378 120.500 0.298 0.000 2.739 8 R HA 0.689 5.082 4.340 0.089 0.000 0.271 8 R C -0.914 175.531 176.300 0.242 0.000 1.010 8 R CA -0.824 55.456 56.100 0.301 0.000 0.897 8 R CB 1.653 32.097 30.300 0.241 0.000 1.236 8 R HN 0.765 nan 8.270 nan 0.000 0.466 9 A N 1.215 124.152 122.820 0.194 0.000 2.511 9 A HA 0.043 4.416 4.320 0.089 0.000 0.242 9 A C 0.961 178.611 177.584 0.111 0.000 1.069 9 A CA 0.189 52.241 52.037 0.025 0.000 0.763 9 A CB 0.221 19.075 19.000 -0.245 0.000 1.001 9 A HN 0.864 nan 8.150 nan 0.000 0.498 10 R N 0.986 121.538 120.500 0.087 0.000 2.235 10 R HA 0.072 4.465 4.340 0.089 0.000 0.213 10 R C 0.266 176.575 176.300 0.015 0.000 1.059 10 R CA 1.420 57.556 56.100 0.059 0.000 0.997 10 R CB -0.217 30.111 30.300 0.048 0.000 0.884 10 R HN 0.831 nan 8.270 nan 0.000 0.462 11 V N -5.080 114.835 119.914 0.001 0.000 3.114 11 V HA 0.337 4.510 4.120 0.089 0.000 0.308 11 V C -0.769 175.313 176.094 -0.020 0.000 1.168 11 V CA -1.268 60.932 62.300 -0.167 0.000 1.015 11 V CB 1.395 32.950 31.823 -0.447 0.000 1.050 11 V HN 0.328 nan 8.190 nan 0.000 0.433 12 Y N 0.238 120.588 120.300 0.083 0.000 3.978 12 Y HA -0.277 4.327 4.550 0.090 0.000 0.219 12 Y C 1.694 177.774 175.900 0.299 0.000 1.153 12 Y CA 1.016 59.180 58.100 0.106 0.000 1.718 12 Y CB -2.995 35.400 38.460 -0.109 0.000 1.541 12 Y HN 0.942 nan 8.280 nan 0.000 0.640 13 T N -1.374 113.401 114.554 0.368 0.000 2.624 13 T HA -0.244 4.159 4.350 0.089 0.000 0.268 13 T C 0.998 175.938 174.700 0.401 0.000 1.041 13 T CA 2.012 64.362 62.100 0.416 0.000 1.159 13 T CB -0.145 68.885 68.868 0.271 0.000 0.863 13 T HN 0.468 nan 8.240 nan 0.000 0.434 14 D N 0.362 120.919 120.400 0.263 0.000 2.593 14 D HA 0.222 4.915 4.640 0.089 0.000 0.241 14 D C 1.673 178.055 176.300 0.137 0.000 1.257 14 D CA -0.122 53.969 54.000 0.153 0.000 0.828 14 D CB 0.370 41.235 40.800 0.110 0.000 1.049 14 D HN 0.277 nan 8.370 nan 0.000 0.490 15 V N -1.609 118.424 119.914 0.197 0.000 2.568 15 V HA -0.201 3.973 4.120 0.089 0.000 0.253 15 V C 1.516 177.650 176.094 0.066 0.000 1.072 15 V CA 1.438 63.818 62.300 0.132 0.000 1.084 15 V CB -0.292 31.599 31.823 0.115 0.000 0.676 15 V HN 0.191 nan 8.190 nan 0.000 0.469 16 N N 0.487 119.228 118.700 0.068 0.000 2.395 16 N HA -0.021 4.773 4.740 0.089 0.000 0.175 16 N C 1.838 177.356 175.510 0.013 0.000 1.029 16 N CA 1.500 54.594 53.050 0.073 0.000 0.897 16 N CB -0.361 38.105 38.487 -0.034 0.000 0.991 16 N HN 0.568 nan 8.380 nan 0.000 0.441 17 T N 0.783 115.265 114.554 -0.120 0.000 2.620 17 T HA -0.166 4.238 4.350 0.089 0.000 0.267 17 T C 1.054 175.565 174.700 -0.314 0.000 1.044 17 T CA 1.426 63.351 62.100 -0.290 0.000 1.161 17 T CB -0.306 68.284 68.868 -0.464 0.000 0.862 17 T HN 0.418 nan 8.240 nan 0.000 0.438 18 H N 0.143 119.277 119.070 0.106 0.000 2.520 18 H HA 0.383 4.993 4.556 0.089 0.000 0.284 18 H C 0.957 176.350 175.328 0.108 0.000 1.037 18 H CA -0.178 55.933 56.048 0.105 0.000 1.168 18 H CB 0.185 29.987 29.762 0.067 0.000 1.497 18 H HN 0.218 nan 8.280 nan 0.000 0.547 19 R N 1.964 122.577 120.500 0.188 0.000 2.531 19 R HA 0.225 4.619 4.340 0.089 0.000 0.273 19 R C -2.359 174.051 176.300 0.184 0.000 1.070 19 R CA -1.459 54.713 56.100 0.120 0.000 1.112 19 R CB 0.409 30.699 30.300 -0.016 0.000 1.049 19 R HN -0.049 nan 8.270 nan 0.000 0.508 20 P HA -0.089 nan 4.420 nan 0.000 0.266 20 P C -0.322 176.930 177.300 -0.081 0.000 1.186 20 P CA 0.272 63.396 63.100 0.040 0.000 0.767 20 P CB 0.510 32.224 31.700 0.024 0.000 0.820 21 R N 2.396 122.768 120.500 -0.212 0.000 2.105 21 R HA -0.234 4.160 4.340 0.089 0.000 0.239 21 R C 1.287 177.073 176.300 -0.857 0.000 1.135 21 R CA 1.841 57.519 56.100 -0.703 0.000 0.967 21 R CB -0.199 29.828 30.300 -0.455 0.000 0.861 21 R HN 0.426 nan 8.270 nan 0.000 0.442 22 E N -0.339 119.624 120.200 -0.396 0.000 2.130 22 E HA -0.243 4.161 4.350 0.089 0.000 0.196 22 E C 1.516 177.970 176.600 -0.243 0.000 0.998 22 E CA 1.575 57.816 56.400 -0.264 0.000 0.806 22 E CB -0.524 29.117 29.700 -0.098 0.000 0.738 22 E HN 0.466 nan 8.360 nan 0.000 0.459 23 Y N 0.704 120.825 120.300 -0.298 0.000 2.053 23 Y HA -0.262 4.342 4.550 0.089 0.000 0.277 23 Y C 1.898 177.684 175.900 -0.190 0.000 1.159 23 Y CA 2.258 60.280 58.100 -0.129 0.000 1.125 23 Y CB -0.193 38.282 38.460 0.026 0.000 0.969 23 Y HN 0.304 nan 8.280 nan 0.000 0.492 24 W N -1.003 120.184 121.300 -0.188 0.000 3.114 24 W HA 0.218 4.932 4.660 0.090 0.000 0.279 24 W C -0.149 175.966 176.519 -0.673 0.000 1.277 24 W CA 0.258 57.067 57.345 -0.893 0.000 1.630 24 W CB -0.576 28.633 29.460 -0.420 0.000 1.087 24 W HN 0.073 nan 8.180 nan 0.000 0.637 25 D N 2.133 122.118 120.400 -0.691 0.000 2.517 25 D HA 0.019 4.713 4.640 0.089 0.000 0.220 25 D C 1.093 177.222 176.300 -0.286 0.000 1.158 25 D CA -0.437 53.251 54.000 -0.519 0.000 0.992 25 D CB -0.490 39.860 40.800 -0.750 0.000 1.058 25 D HN 0.267 nan 8.370 nan 0.000 0.516 26 Y N 0.491 120.713 120.300 -0.131 0.000 2.395 26 Y HA 0.159 4.762 4.550 0.089 0.000 0.293 26 Y C 1.540 177.467 175.900 0.045 0.000 1.123 26 Y CA 0.373 58.456 58.100 -0.028 0.000 1.227 26 Y CB -0.316 38.176 38.460 0.054 0.000 1.012 26 Y HN 0.159 nan 8.280 nan 0.000 0.552 27 E N 0.842 120.904 120.200 -0.230 0.000 2.268 27 E HA -0.128 4.276 4.350 0.089 0.000 0.195 27 E C 2.004 178.595 176.600 -0.015 0.000 0.995 27 E CA 1.336 57.698 56.400 -0.065 0.000 0.836 27 E CB -0.069 29.524 29.700 -0.178 0.000 0.763 27 E HN 0.643 nan 8.360 nan 0.000 0.491 28 S N -0.586 115.082 115.700 -0.053 0.000 2.517 28 S HA -0.044 4.479 4.470 0.089 0.000 0.214 28 S C 0.565 175.156 174.600 -0.015 0.000 0.991 28 S CA -0.313 57.859 58.200 -0.046 0.000 0.906 28 S CB -0.140 63.003 63.200 -0.095 0.000 0.789 28 S HN 0.248 nan 8.310 nan 0.000 0.513 29 H N 2.159 121.191 119.070 -0.065 0.000 2.928 29 H HA 0.423 5.033 4.556 0.090 0.000 0.338 29 H C -0.103 175.194 175.328 -0.052 0.000 1.047 29 H CA 0.650 56.662 56.048 -0.060 0.000 1.435 29 H CB 0.987 30.731 29.762 -0.030 0.000 1.428 29 H HN 0.282 nan 8.280 nan 0.000 0.590 30 V N 3.764 123.355 119.914 -0.538 0.000 2.769 30 V HA 0.633 4.806 4.120 0.089 0.000 0.312 30 V C -0.674 175.078 176.094 -0.571 0.000 1.061 30 V CA -0.859 61.225 62.300 -0.360 0.000 0.931 30 V CB 1.397 33.089 31.823 -0.219 0.000 1.010 30 V HN 0.660 nan 8.190 nan 0.000 0.433 31 V N 2.747 122.379 119.914 -0.470 0.000 2.667 31 V HA 0.631 4.805 4.120 0.089 0.000 0.308 31 V C -0.096 175.615 176.094 -0.637 0.000 1.048 31 V CA -0.360 61.580 62.300 -0.600 0.000 0.928 31 V CB 1.866 33.181 31.823 -0.846 0.000 1.004 31 V HN 1.091 nan 8.190 nan 0.000 0.444 32 E N 5.784 125.730 120.200 -0.423 0.000 2.001 32 E HA 0.221 4.625 4.350 0.089 0.000 0.279 32 E C -1.337 175.132 176.600 -0.218 0.000 1.045 32 E CA -0.079 56.178 56.400 -0.237 0.000 0.833 32 E CB 0.572 30.200 29.700 -0.121 0.000 1.077 32 E HN 0.715 nan 8.360 nan 0.000 0.397 33 W N 2.237 123.536 121.300 -0.001 0.000 2.322 33 W HA 0.142 4.856 4.660 0.089 0.000 0.328 33 W C 1.348 177.874 176.519 0.012 0.000 1.395 33 W CA -0.435 56.913 57.345 0.004 0.000 1.267 33 W CB 0.431 29.893 29.460 0.003 0.000 1.259 33 W HN 0.539 nan 8.180 nan 0.000 0.560 34 G N 2.884 111.838 108.800 0.256 0.000 2.683 34 G HA2 0.046 4.059 3.960 0.089 0.000 0.260 34 G HA3 0.046 4.059 3.960 0.089 0.000 0.260 34 G C -0.205 174.815 174.900 0.200 0.000 1.238 34 G CA -0.875 44.342 45.100 0.195 0.000 0.934 34 G HN 0.536 nan 8.290 nan 0.000 0.534 35 N N 0.714 119.514 118.700 0.166 0.000 2.426 35 N HA 0.072 4.866 4.740 0.089 0.000 0.275 35 N C 1.424 177.032 175.510 0.163 0.000 1.019 35 N CA -0.506 52.617 53.050 0.122 0.000 0.941 35 N CB 1.940 40.463 38.487 0.061 0.000 1.123 35 N HN 0.655 nan 8.380 nan 0.000 0.486 36 Q N 1.986 121.851 119.800 0.109 0.000 2.167 36 Q HA -0.173 4.221 4.340 0.089 0.000 0.202 36 Q C 0.458 176.523 176.000 0.108 0.000 0.970 36 Q CA 1.579 57.450 55.803 0.114 0.000 0.855 36 Q CB -0.450 28.303 28.738 0.026 0.000 0.911 36 Q HN 0.628 nan 8.270 nan 0.000 0.438 37 D N 0.695 121.119 120.400 0.040 0.000 2.378 37 D HA -0.133 4.561 4.640 0.089 0.000 0.227 37 D C 0.407 176.668 176.300 -0.065 0.000 1.012 37 D CA 0.533 54.530 54.000 -0.005 0.000 0.905 37 D CB -0.233 40.556 40.800 -0.018 0.000 0.895 37 D HN 0.144 nan 8.370 nan 0.000 0.532 38 D N -0.749 119.574 120.400 -0.129 0.000 2.347 38 D HA -0.017 4.676 4.640 0.089 0.000 0.215 38 D C -0.303 175.561 176.300 -0.727 0.000 0.976 38 D CA 0.473 54.210 54.000 -0.438 0.000 0.884 38 D CB 0.044 40.473 40.800 -0.618 0.000 0.915 38 D HN 0.361 nan 8.370 nan 0.000 0.526 39 Y N -0.166 120.126 120.300 -0.013 0.000 2.462 39 Y HA 0.421 5.024 4.550 0.090 0.000 0.346 39 Y C 0.049 175.934 175.900 -0.026 0.000 0.976 39 Y CA -1.309 56.783 58.100 -0.013 0.000 1.044 39 Y CB 1.594 40.048 38.460 -0.010 0.000 1.230 39 Y HN -0.390 nan 8.280 nan 0.000 0.455 40 Q N 2.861 122.729 119.800 0.112 0.000 2.348 40 Q HA 0.465 4.859 4.340 0.089 0.000 0.265 40 Q C -1.674 174.360 176.000 0.057 0.000 0.998 40 Q CA -0.393 55.442 55.803 0.052 0.000 0.831 40 Q CB 0.964 29.717 28.738 0.025 0.000 1.251 40 Q HN 0.757 nan 8.270 nan 0.000 0.456 41 L N 4.764 125.990 121.223 0.004 0.000 2.410 41 L HA 0.134 4.527 4.340 0.089 0.000 0.273 41 L C 0.440 177.347 176.870 0.061 0.000 1.144 41 L CA -0.268 54.567 54.840 -0.007 0.000 0.863 41 L CB 0.627 42.565 42.059 -0.201 0.000 1.140 41 L HN 0.646 nan 8.230 nan 0.000 0.463 42 V N 2.880 122.868 119.914 0.123 0.000 2.806 42 V HA 0.185 4.359 4.120 0.089 0.000 0.239 42 V C 0.570 176.752 176.094 0.146 0.000 1.113 42 V CA 0.454 62.821 62.300 0.113 0.000 1.137 42 V CB 0.306 32.184 31.823 0.091 0.000 0.865 42 V HN 0.826 nan 8.190 nan 0.000 0.482 43 R N 0.455 121.077 120.500 0.203 0.000 2.680 43 R HA 0.383 4.776 4.340 0.089 0.000 0.269 43 R C -1.125 175.284 176.300 0.182 0.000 1.026 43 R CA -0.673 55.530 56.100 0.172 0.000 0.889 43 R CB 1.822 32.181 30.300 0.098 0.000 1.241 43 R HN 0.095 nan 8.270 nan 0.000 0.463 44 K N 4.622 125.034 120.400 0.021 0.000 2.267 44 K HA 0.277 4.650 4.320 0.089 0.000 0.282 44 K C -0.763 175.694 176.600 -0.239 0.000 1.078 44 K CA -0.377 55.687 56.287 -0.372 0.000 0.903 44 K CB 0.554 32.783 32.500 -0.451 0.000 1.111 44 K HN 0.478 nan 8.250 nan 0.000 0.475 45 L N 4.399 125.480 121.223 -0.237 0.000 2.349 45 L HA 0.243 4.636 4.340 0.089 0.000 0.275 45 L C 1.305 178.080 176.870 -0.158 0.000 1.115 45 L CA 0.390 55.148 54.840 -0.137 0.000 0.820 45 L CB 0.842 42.845 42.059 -0.092 0.000 1.135 45 L HN 1.088 nan 8.230 nan 0.000 0.445 46 G N 2.745 111.487 108.800 -0.096 0.000 2.611 46 G HA2 -0.304 3.710 3.960 0.089 0.000 0.301 46 G HA3 -0.304 3.710 3.960 0.089 0.000 0.301 46 G C -0.256 174.596 174.900 -0.080 0.000 1.233 46 G CA 0.056 45.116 45.100 -0.067 0.000 0.993 46 G HN 0.599 nan 8.290 nan 0.000 0.553 47 R N -0.298 120.161 120.500 -0.069 0.000 3.179 47 R HA 0.525 4.919 4.340 0.089 0.000 0.288 47 R C 0.320 176.585 176.300 -0.058 0.000 1.263 47 R CA 0.198 56.256 56.100 -0.071 0.000 1.013 47 R CB 0.432 30.710 30.300 -0.036 0.000 1.379 47 R HN 1.355 nan 8.270 nan 0.000 0.367 48 G N 1.465 110.211 108.800 -0.090 0.000 2.504 48 G HA2 0.353 4.367 3.960 0.089 0.000 0.288 48 G HA3 0.353 4.367 3.960 0.089 0.000 0.288 48 G C 0.234 175.057 174.900 -0.129 0.000 1.182 48 G CA -0.511 44.524 45.100 -0.109 0.000 0.894 48 G HN 0.322 nan 8.290 nan 0.000 0.521 49 K N -0.592 119.666 120.400 -0.237 0.000 2.046 49 K HA -0.054 4.320 4.320 0.089 0.000 0.197 49 K C 1.371 177.830 176.600 -0.236 0.000 1.038 49 K CA 1.270 57.370 56.287 -0.312 0.000 1.022 49 K CB -0.345 31.752 32.500 -0.671 0.000 1.283 49 K HN 0.604 nan 8.250 nan 0.000 0.496 50 Y N 0.420 120.739 120.300 0.032 0.000 2.550 50 Y HA 0.258 4.862 4.550 0.089 0.000 0.351 50 Y C -0.362 175.566 175.900 0.047 0.000 1.160 50 Y CA -0.531 57.592 58.100 0.037 0.000 1.337 50 Y CB -0.349 38.133 38.460 0.036 0.000 1.196 50 Y HN -0.062 nan 8.280 nan 0.000 0.498 51 S N -0.124 115.574 115.700 -0.003 0.000 2.556 51 S HA 0.294 4.817 4.470 0.089 0.000 0.280 51 S C -1.107 173.499 174.600 0.010 0.000 1.141 51 S CA -1.169 57.059 58.200 0.045 0.000 0.883 51 S CB 1.950 65.185 63.200 0.059 0.000 1.103 51 S HN 0.380 nan 8.310 nan 0.000 0.453 52 E N 1.358 121.602 120.200 0.074 0.000 2.183 52 E HA 0.610 5.013 4.350 0.089 0.000 0.271 52 E C -0.744 175.910 176.600 0.091 0.000 0.919 52 E CA -0.943 55.474 56.400 0.027 0.000 0.781 52 E CB 2.061 31.802 29.700 0.069 0.000 1.140 52 E HN 0.471 nan 8.360 nan 0.000 0.402 53 V N 0.089 119.946 119.914 -0.095 0.000 2.715 53 V HA 0.725 4.899 4.120 0.089 0.000 0.310 53 V C -1.068 174.924 176.094 -0.170 0.000 1.054 53 V CA -0.582 61.732 62.300 0.024 0.000 0.928 53 V CB 0.787 32.604 31.823 -0.009 0.000 1.007 53 V HN 0.487 nan 8.190 nan 0.000 0.437 54 F N 0.913 120.885 119.950 0.036 0.000 2.588 54 F HA 0.601 5.182 4.527 0.090 0.000 0.314 54 F C 0.122 175.961 175.800 0.065 0.000 1.069 54 F CA -0.766 57.260 58.000 0.043 0.000 0.931 54 F CB 1.951 40.975 39.000 0.041 0.000 1.260 54 F HN 0.776 nan 8.300 nan 0.000 0.465 55 E N 1.321 121.678 120.200 0.261 0.000 2.331 55 E HA 0.675 5.079 4.350 0.089 0.000 0.272 55 E C -1.014 175.713 176.600 0.212 0.000 1.036 55 E CA -0.204 56.329 56.400 0.222 0.000 0.864 55 E CB 1.072 30.879 29.700 0.178 0.000 1.035 55 E HN 0.789 nan 8.360 nan 0.000 0.408 56 A N 3.982 126.911 122.820 0.182 0.000 2.568 56 A HA 0.662 5.035 4.320 0.089 0.000 0.291 56 A C -1.240 176.427 177.584 0.138 0.000 1.159 56 A CA -0.815 51.313 52.037 0.152 0.000 0.679 56 A CB 0.985 20.078 19.000 0.155 0.000 1.285 56 A HN 0.663 nan 8.150 nan 0.000 0.428 57 I N -1.470 119.188 120.570 0.146 0.000 2.619 57 I HA 0.519 4.743 4.170 0.089 0.000 0.292 57 I C -0.739 175.461 176.117 0.138 0.000 1.100 57 I CA -0.565 60.805 61.300 0.117 0.000 1.043 57 I CB 2.116 40.144 38.000 0.046 0.000 1.239 57 I HN 0.749 nan 8.210 nan 0.000 0.420 58 N N 4.678 123.444 118.700 0.110 0.000 2.442 58 N HA 0.320 5.114 4.740 0.089 0.000 0.265 58 N C 0.726 176.152 175.510 -0.141 0.000 1.138 58 N CA -0.492 52.489 53.050 -0.115 0.000 0.956 58 N CB 1.081 39.541 38.487 -0.044 0.000 1.067 58 N HN 0.732 nan 8.380 nan 0.000 0.474 59 I N 2.162 122.605 120.570 -0.212 0.000 2.286 59 I HA -0.253 3.971 4.170 0.089 0.000 0.248 59 I C 2.419 178.468 176.117 -0.114 0.000 1.115 59 I CA 1.109 62.330 61.300 -0.132 0.000 1.392 59 I CB -0.410 37.514 38.000 -0.127 0.000 1.065 59 I HN 0.718 nan 8.210 nan 0.000 0.418 60 T N -0.747 113.717 114.554 -0.150 0.000 3.007 60 T HA -0.090 4.313 4.350 0.089 0.000 0.270 60 T C 0.915 175.576 174.700 -0.066 0.000 1.107 60 T CA 1.358 63.397 62.100 -0.102 0.000 1.118 60 T CB -0.325 68.477 68.868 -0.111 0.000 0.889 60 T HN 0.520 nan 8.240 nan 0.000 0.506 61 N N 0.699 119.363 118.700 -0.059 0.000 2.330 61 N HA 0.008 4.802 4.740 0.089 0.000 0.249 61 N C 0.037 175.535 175.510 -0.019 0.000 1.413 61 N CA 0.129 53.160 53.050 -0.031 0.000 0.817 61 N CB -1.278 37.198 38.487 -0.019 0.000 1.362 61 N HN 0.375 nan 8.380 nan 0.000 0.499 62 N N -0.774 117.911 118.700 -0.025 0.000 2.628 62 N HA -0.312 4.482 4.740 0.089 0.000 0.247 62 N C -0.681 174.829 175.510 -0.000 0.000 1.157 62 N CA 1.122 54.164 53.050 -0.013 0.000 0.729 62 N CB -1.382 37.098 38.487 -0.013 0.000 1.083 62 N HN 0.612 nan 8.380 nan 0.000 0.554 63 E N 0.905 121.114 120.200 0.015 0.000 2.316 63 E HA 0.252 4.655 4.350 0.089 0.000 0.275 63 E C -0.141 176.488 176.600 0.048 0.000 1.029 63 E CA -0.421 55.999 56.400 0.033 0.000 0.871 63 E CB 0.633 30.367 29.700 0.056 0.000 1.022 63 E HN 0.101 nan 8.360 nan 0.000 0.418 64 K N 2.206 122.610 120.400 0.008 0.000 2.298 64 K HA 0.353 4.726 4.320 0.089 0.000 0.280 64 K C -0.338 176.319 176.600 0.094 0.000 1.032 64 K CA -0.420 55.849 56.287 -0.030 0.000 0.958 64 K CB 0.605 32.938 32.500 -0.278 0.000 0.978 64 K HN 0.361 nan 8.250 nan 0.000 0.472 65 V N -1.753 118.257 119.914 0.161 0.000 3.182 65 V HA 0.688 4.861 4.120 0.089 0.000 0.308 65 V C -0.938 175.302 176.094 0.244 0.000 1.240 65 V CA -1.099 61.334 62.300 0.222 0.000 1.063 65 V CB 2.364 34.286 31.823 0.166 0.000 1.076 65 V HN 0.233 nan 8.190 nan 0.000 0.446 66 V N 1.342 121.379 119.914 0.206 0.000 2.407 66 V HA 0.522 4.695 4.120 0.089 0.000 0.291 66 V C -0.241 175.950 176.094 0.163 0.000 1.018 66 V CA -0.456 61.964 62.300 0.201 0.000 0.842 66 V CB 1.467 33.395 31.823 0.175 0.000 0.996 66 V HN 0.763 nan 8.190 nan 0.000 0.426 67 V N 5.200 125.200 119.914 0.143 0.000 2.407 67 V HA 0.415 4.589 4.120 0.089 0.000 0.278 67 V C 0.165 176.376 176.094 0.196 0.000 1.037 67 V CA -0.589 61.755 62.300 0.075 0.000 0.900 67 V CB 1.579 33.403 31.823 0.001 0.000 0.983 67 V HN 0.826 nan 8.190 nan 0.000 0.459 68 K N 6.012 126.504 120.400 0.153 0.000 2.449 68 K HA 0.552 4.926 4.320 0.089 0.000 0.257 68 K C -0.997 175.689 176.600 0.143 0.000 0.989 68 K CA -0.523 55.889 56.287 0.208 0.000 0.916 68 K CB 0.882 33.574 32.500 0.320 0.000 1.136 68 K HN 0.626 nan 8.250 nan 0.000 0.439 69 I N 5.664 126.336 120.570 0.171 0.000 2.365 69 I HA 0.209 4.433 4.170 0.089 0.000 0.291 69 I C 0.012 176.204 176.117 0.125 0.000 1.004 69 I CA -0.870 60.501 61.300 0.118 0.000 1.311 69 I CB 1.099 39.168 38.000 0.115 0.000 1.401 69 I HN 0.415 nan 8.210 nan 0.000 0.491 70 L N 6.606 127.891 121.223 0.103 0.000 2.334 70 L HA 0.421 4.814 4.340 0.089 0.000 0.277 70 L C 0.098 177.031 176.870 0.104 0.000 1.075 70 L CA -0.660 54.253 54.840 0.121 0.000 0.804 70 L CB 0.780 42.914 42.059 0.124 0.000 1.174 70 L HN 0.567 nan 8.230 nan 0.000 0.438 71 K N 2.480 122.957 120.400 0.129 0.000 2.168 71 K HA 0.365 4.738 4.320 0.089 0.000 0.239 71 K C -2.256 174.402 176.600 0.097 0.000 0.999 71 K CA -1.797 54.556 56.287 0.111 0.000 0.900 71 K CB 0.435 33.014 32.500 0.131 0.000 1.111 71 K HN 0.222 nan 8.250 nan 0.000 0.452 72 P HA -0.162 nan 4.420 nan 0.000 0.088 72 P C -0.941 176.384 177.300 0.042 0.000 0.712 72 P CA 0.563 63.693 63.100 0.050 0.000 1.102 72 P CB -0.525 31.201 31.700 0.045 0.000 1.624 73 V N -1.130 118.812 119.914 0.045 0.000 2.914 73 V HA 0.507 4.681 4.120 0.089 0.000 0.314 73 V C 0.237 176.353 176.094 0.036 0.000 1.084 73 V CA -1.883 60.431 62.300 0.024 0.000 0.963 73 V CB 2.232 34.070 31.823 0.025 0.000 1.025 73 V HN -0.077 nan 8.190 nan 0.000 0.432 74 K N 2.026 122.442 120.400 0.027 0.000 2.485 74 K HA 0.158 4.532 4.320 0.089 0.000 0.277 74 K C 1.185 177.831 176.600 0.077 0.000 0.990 74 K CA -0.180 56.136 56.287 0.047 0.000 0.994 74 K CB 0.613 33.138 32.500 0.042 0.000 0.906 74 K HN 0.744 nan 8.250 nan 0.000 0.488 75 K N 3.165 123.619 120.400 0.089 0.000 2.001 75 K HA -0.240 4.134 4.320 0.089 0.000 0.214 75 K C 1.683 178.374 176.600 0.151 0.000 1.050 75 K CA 2.461 58.821 56.287 0.122 0.000 0.934 75 K CB -0.448 32.121 32.500 0.115 0.000 0.718 75 K HN 0.659 nan 8.250 nan 0.000 0.443 76 K N 1.537 122.032 120.400 0.159 0.000 2.286 76 K HA -0.183 4.191 4.320 0.089 0.000 0.203 76 K C 1.920 178.666 176.600 0.244 0.000 1.045 76 K CA 1.787 58.219 56.287 0.241 0.000 0.935 76 K CB -0.136 32.504 32.500 0.233 0.000 0.737 76 K HN 0.104 nan 8.250 nan 0.000 0.460 77 K N 0.638 121.126 120.400 0.146 0.000 2.116 77 K HA 0.056 4.430 4.320 0.089 0.000 0.203 77 K C 1.943 178.585 176.600 0.070 0.000 1.052 77 K CA 1.093 57.430 56.287 0.083 0.000 0.952 77 K CB -0.041 32.490 32.500 0.052 0.000 0.729 77 K HN 0.231 nan 8.250 nan 0.000 0.446 78 I N 1.228 121.865 120.570 0.112 0.000 2.202 78 I HA -0.273 3.951 4.170 0.089 0.000 0.242 78 I C 2.115 178.300 176.117 0.115 0.000 1.091 78 I CA 1.301 62.680 61.300 0.132 0.000 1.368 78 I CB -0.166 37.944 38.000 0.183 0.000 1.058 78 I HN 0.109 nan 8.210 nan 0.000 0.410 79 K N 0.449 120.937 120.400 0.145 0.000 2.063 79 K HA -0.211 4.162 4.320 0.089 0.000 0.208 79 K C 2.288 178.918 176.600 0.051 0.000 1.048 79 K CA 1.265 57.644 56.287 0.154 0.000 0.928 79 K CB -0.245 32.414 32.500 0.267 0.000 0.713 79 K HN 0.211 nan 8.250 nan 0.000 0.442 80 R N 1.475 121.918 120.500 -0.094 0.000 2.083 80 R HA -0.210 4.184 4.340 0.089 0.000 0.237 80 R C 2.253 178.424 176.300 -0.214 0.000 1.137 80 R CA 1.943 57.735 56.100 -0.513 0.000 0.951 80 R CB -0.065 29.770 30.300 -0.776 0.000 0.851 80 R HN 0.259 nan 8.270 nan 0.000 0.434 81 E N 0.241 120.392 120.200 -0.081 0.000 2.051 81 E HA -0.187 4.216 4.350 0.089 0.000 0.192 81 E C 2.048 178.642 176.600 -0.010 0.000 0.991 81 E CA 1.409 57.813 56.400 0.007 0.000 0.799 81 E CB -0.083 29.673 29.700 0.093 0.000 0.748 81 E HN 0.395 nan 8.360 nan 0.000 0.449 82 I N 0.684 121.242 120.570 -0.019 0.000 2.127 82 I HA -0.272 3.952 4.170 0.089 0.000 0.241 82 I C 2.603 178.632 176.117 -0.147 0.000 1.075 82 I CA 1.194 62.455 61.300 -0.064 0.000 1.334 82 I CB -0.290 37.677 38.000 -0.056 0.000 1.040 82 I HN 0.076 nan 8.210 nan 0.000 0.405 83 K N 1.547 121.833 120.400 -0.190 0.000 2.063 83 K HA -0.130 4.243 4.320 0.089 0.000 0.208 83 K C 1.843 178.342 176.600 -0.168 0.000 1.048 83 K CA 1.659 57.783 56.287 -0.272 0.000 0.928 83 K CB -0.450 31.943 32.500 -0.179 0.000 0.713 83 K HN 0.270 nan 8.250 nan 0.000 0.442 84 I N 0.111 120.589 120.570 -0.153 0.000 2.226 84 I HA -0.274 3.950 4.170 0.089 0.000 0.245 84 I C 2.065 177.993 176.117 -0.314 0.000 1.100 84 I CA 1.001 62.133 61.300 -0.281 0.000 1.374 84 I CB -0.158 37.668 38.000 -0.290 0.000 1.057 84 I HN 0.122 nan 8.210 nan 0.000 0.413 85 L N 0.224 121.301 121.223 -0.244 0.000 2.046 85 L HA -0.213 4.181 4.340 0.089 0.000 0.208 85 L C 2.515 179.264 176.870 -0.201 0.000 1.077 85 L CA 1.481 56.166 54.840 -0.258 0.000 0.747 85 L CB -0.517 41.487 42.059 -0.091 0.000 0.896 85 L HN 0.251 nan 8.230 nan 0.000 0.432 86 E N -0.163 119.939 120.200 -0.163 0.000 2.072 86 E HA -0.191 4.212 4.350 0.089 0.000 0.191 86 E C 1.907 178.445 176.600 -0.103 0.000 0.985 86 E CA 1.042 57.370 56.400 -0.120 0.000 0.801 86 E CB -0.108 29.519 29.700 -0.120 0.000 0.750 86 E HN 0.461 nan 8.360 nan 0.000 0.452 87 N N 0.779 119.391 118.700 -0.146 0.000 2.120 87 N HA -0.114 4.679 4.740 0.089 0.000 0.188 87 N C 1.754 177.249 175.510 -0.026 0.000 1.024 87 N CA 0.947 53.943 53.050 -0.091 0.000 0.852 87 N CB -0.103 38.233 38.487 -0.251 0.000 1.003 87 N HN 0.169 nan 8.380 nan 0.000 0.424 88 L N 0.151 121.295 121.223 -0.131 0.000 2.558 88 L HA 0.139 4.532 4.340 0.089 0.000 0.225 88 L C 0.956 177.820 176.870 -0.010 0.000 1.128 88 L CA -0.204 54.592 54.840 -0.073 0.000 0.868 88 L CB -0.029 41.825 42.059 -0.341 0.000 1.006 88 L HN 0.014 nan 8.230 nan 0.000 0.454 89 R N 0.710 121.173 120.500 -0.061 0.000 2.538 89 R HA 0.164 4.557 4.340 0.089 0.000 0.282 89 R C 1.179 177.469 176.300 -0.017 0.000 1.009 89 R CA 1.209 57.281 56.100 -0.048 0.000 1.063 89 R CB 0.243 30.517 30.300 -0.043 0.000 0.945 89 R HN 0.286 nan 8.270 nan 0.000 0.414 90 G N 2.281 111.052 108.800 -0.049 0.000 2.284 90 G HA2 -0.252 3.762 3.960 0.089 0.000 0.230 90 G HA3 -0.252 3.762 3.960 0.089 0.000 0.230 90 G C 0.425 175.208 174.900 -0.195 0.000 1.021 90 G CA -0.189 44.863 45.100 -0.079 0.000 0.619 90 G HN 0.985 nan 8.290 nan 0.000 0.510 91 G N 1.563 110.207 108.800 -0.259 0.000 2.614 91 G HA2 0.494 4.507 3.960 0.089 0.000 0.239 91 G HA3 0.494 4.507 3.960 0.089 0.000 0.239 91 G C -1.497 173.154 174.900 -0.415 0.000 1.240 91 G CA 0.049 44.718 45.100 -0.718 0.000 0.842 91 G HN 0.380 nan 8.290 nan 0.000 0.584 92 P HA 0.025 nan 4.420 nan 0.000 0.265 92 P C -0.096 177.132 177.300 -0.120 0.000 1.222 92 P CA 0.025 62.988 63.100 -0.229 0.000 0.767 92 P CB 0.436 32.000 31.700 -0.228 0.000 0.801 93 N N 0.572 119.230 118.700 -0.069 0.000 2.800 93 N HA -0.122 4.671 4.740 0.089 0.000 0.250 93 N C -0.098 175.433 175.510 0.035 0.000 1.078 93 N CA 0.727 53.768 53.050 -0.016 0.000 0.804 93 N CB -1.125 37.346 38.487 -0.028 0.000 1.135 93 N HN 0.437 nan 8.380 nan 0.000 0.565 94 I N 1.473 122.057 120.570 0.025 0.000 2.365 94 I HA 0.244 4.467 4.170 0.089 0.000 0.291 94 I C 1.257 177.404 176.117 0.049 0.000 1.004 94 I CA -0.951 60.393 61.300 0.073 0.000 1.311 94 I CB 0.730 38.693 38.000 -0.062 0.000 1.401 94 I HN -0.001 nan 8.210 nan 0.000 0.491 95 I N 5.816 126.460 120.570 0.123 0.000 2.775 95 I HA -0.054 4.170 4.170 0.089 0.000 0.290 95 I C 0.493 176.665 176.117 0.091 0.000 1.203 95 I CA 0.903 62.253 61.300 0.082 0.000 1.433 95 I CB 0.462 38.475 38.000 0.022 0.000 1.354 95 I HN 0.537 nan 8.210 nan 0.000 0.579 96 T N 8.828 123.451 114.554 0.116 0.000 2.743 96 T HA 0.271 4.675 4.350 0.089 0.000 0.293 96 T C -0.286 174.526 174.700 0.188 0.000 0.945 96 T CA -0.355 61.807 62.100 0.104 0.000 1.030 96 T CB 0.425 69.329 68.868 0.060 0.000 0.912 96 T HN 0.456 nan 8.240 nan 0.000 0.483 97 L N 4.515 125.802 121.223 0.108 0.000 2.385 97 L HA 0.468 4.861 4.340 0.089 0.000 0.285 97 L C 1.226 178.061 176.870 -0.058 0.000 1.125 97 L CA -0.027 54.798 54.840 -0.026 0.000 0.890 97 L CB -0.418 41.587 42.059 -0.089 0.000 1.251 97 L HN 0.764 nan 8.230 nan 0.000 0.445 98 A N 3.275 126.060 122.820 -0.058 0.000 2.014 98 A HA 0.081 4.455 4.320 0.089 0.000 0.218 98 A C 0.559 178.122 177.584 -0.034 0.000 1.163 98 A CA 0.992 53.018 52.037 -0.018 0.000 0.652 98 A CB -0.260 18.756 19.000 0.027 0.000 0.808 98 A HN 0.729 nan 8.150 nan 0.000 0.449 99 D N -2.129 118.199 120.400 -0.121 0.000 2.742 99 D HA 0.350 5.044 4.640 0.089 0.000 0.262 99 D C -1.742 174.475 176.300 -0.139 0.000 1.240 99 D CA -0.331 53.621 54.000 -0.080 0.000 0.752 99 D CB 1.083 41.884 40.800 0.003 0.000 1.290 99 D HN 0.229 nan 8.370 nan 0.000 0.420 100 I N 0.357 120.908 120.570 -0.032 0.000 2.500 100 I HA 0.592 4.815 4.170 0.089 0.000 0.286 100 I C -0.578 175.686 176.117 0.245 0.000 1.063 100 I CA -0.961 60.373 61.300 0.056 0.000 1.062 100 I CB 0.902 38.912 38.000 0.016 0.000 1.223 100 I HN 0.211 nan 8.210 nan 0.000 0.435 101 V N 2.474 122.518 119.914 0.218 0.000 2.581 101 V HA 0.577 4.750 4.120 0.089 0.000 0.303 101 V C 0.018 176.173 176.094 0.102 0.000 1.041 101 V CA -0.828 61.603 62.300 0.218 0.000 0.907 101 V CB 1.991 33.891 31.823 0.128 0.000 0.994 101 V HN 0.882 nan 8.190 nan 0.000 0.442 102 K N 2.697 123.085 120.400 -0.020 0.000 2.276 102 K HA 0.355 4.729 4.320 0.089 0.000 0.283 102 K C -1.094 175.355 176.600 -0.251 0.000 1.044 102 K CA -0.144 55.878 56.287 -0.443 0.000 0.944 102 K CB 0.640 32.822 32.500 -0.531 0.000 1.012 102 K HN 1.026 nan 8.250 nan 0.000 0.472 103 D N 5.252 125.483 120.400 -0.282 0.000 2.804 103 D HA 0.138 4.831 4.640 0.089 0.000 0.209 103 D C -2.651 173.554 176.300 -0.158 0.000 1.314 103 D CA -1.313 52.587 54.000 -0.166 0.000 0.894 103 D CB 1.912 42.646 40.800 -0.111 0.000 1.615 103 D HN 0.295 nan 8.370 nan 0.000 0.571 104 P HA 0.120 nan 4.420 nan 0.000 0.244 104 P C 0.646 177.907 177.300 -0.066 0.000 1.769 104 P CA -0.163 62.879 63.100 -0.098 0.000 1.102 104 P CB 0.439 32.090 31.700 -0.082 0.000 1.937 105 V N 0.480 120.358 119.914 -0.061 0.000 3.307 105 V HA 0.124 4.297 4.120 0.089 0.000 0.253 105 V C 1.065 177.149 176.094 -0.016 0.000 1.149 105 V CA 0.828 63.108 62.300 -0.034 0.000 1.112 105 V CB -0.135 31.671 31.823 -0.028 0.000 0.777 105 V HN 0.402 nan 8.190 nan 0.000 0.464 106 S N -0.619 115.068 115.700 -0.022 0.000 3.202 106 S HA 0.242 4.765 4.470 0.089 0.000 0.132 106 S C 0.503 175.095 174.600 -0.013 0.000 0.854 106 S CA -0.196 58.000 58.200 -0.007 0.000 0.832 106 S CB 0.116 63.325 63.200 0.015 0.000 1.430 106 S HN 0.353 nan 8.310 nan 0.000 0.643 107 R N 0.982 121.461 120.500 -0.035 0.000 4.010 107 R HA -0.180 4.214 4.340 0.089 0.000 0.409 107 R C -0.077 176.192 176.300 -0.051 0.000 1.120 107 R CA 2.263 58.339 56.100 -0.040 0.000 1.244 107 R CB -2.376 27.916 30.300 -0.013 0.000 1.799 107 R HN 0.645 nan 8.270 nan 0.000 0.559 108 T N -2.523 112.002 114.554 -0.049 0.000 2.885 108 T HA 0.771 5.175 4.350 0.089 0.000 0.285 108 T C -2.251 172.390 174.700 -0.099 0.000 1.019 108 T CA -1.455 60.620 62.100 -0.042 0.000 1.010 108 T CB 2.952 71.832 68.868 0.020 0.000 1.022 108 T HN -0.014 nan 8.240 nan 0.000 0.466 109 P HA 0.690 nan 4.420 nan 0.000 0.345 109 P C -1.030 176.245 177.300 -0.042 0.000 1.344 109 P CA -0.564 62.419 63.100 -0.195 0.000 0.803 109 P CB 0.627 32.071 31.700 -0.427 0.000 1.876 110 A N -1.076 121.747 122.820 0.006 0.000 2.549 110 A HA 0.679 5.053 4.320 0.089 0.000 0.297 110 A C -1.249 176.335 177.584 0.000 0.000 1.061 110 A CA -0.665 51.379 52.037 0.012 0.000 0.690 110 A CB 0.721 19.700 19.000 -0.036 0.000 1.287 110 A HN 0.332 nan 8.150 nan 0.000 0.402 111 L N 1.710 122.887 121.223 -0.077 0.000 2.322 111 L HA 0.602 4.996 4.340 0.089 0.000 0.281 111 L C -0.828 175.759 176.870 -0.472 0.000 1.014 111 L CA -1.059 53.608 54.840 -0.287 0.000 0.815 111 L CB 1.846 43.694 42.059 -0.351 0.000 1.247 111 L HN 0.434 nan 8.230 nan 0.000 0.421 112 V N 3.481 123.062 119.914 -0.555 0.000 2.347 112 V HA 0.415 4.589 4.120 0.089 0.000 0.280 112 V C -0.356 175.442 176.094 -0.492 0.000 1.021 112 V CA -0.320 61.686 62.300 -0.490 0.000 0.847 112 V CB 1.040 32.536 31.823 -0.546 0.000 0.990 112 V HN 0.369 nan 8.190 nan 0.000 0.444 113 F N 2.258 122.181 119.950 -0.045 0.000 2.470 113 F HA 0.489 5.071 4.527 0.090 0.000 0.329 113 F C 0.866 176.673 175.800 0.013 0.000 1.072 113 F CA -1.206 56.788 58.000 -0.011 0.000 0.989 113 F CB 1.121 40.119 39.000 -0.003 0.000 1.193 113 F HN 0.633 nan 8.300 nan 0.000 0.481 114 E N 0.756 121.100 120.200 0.241 0.000 2.436 114 E HA -0.057 4.347 4.350 0.089 0.000 0.262 114 E C -0.524 176.174 176.600 0.163 0.000 1.063 114 E CA -0.359 56.139 56.400 0.164 0.000 0.944 114 E CB 0.530 30.300 29.700 0.118 0.000 0.950 114 E HN 0.576 nan 8.360 nan 0.000 0.444 115 H N 2.335 121.454 119.070 0.082 0.000 2.690 115 H HA 0.225 4.835 4.556 0.090 0.000 0.314 115 H C -1.248 174.109 175.328 0.047 0.000 1.069 115 H CA -0.515 55.573 56.048 0.067 0.000 1.436 115 H CB 0.832 30.634 29.762 0.066 0.000 1.462 115 H HN 0.300 nan 8.280 nan 0.000 0.511 116 V N 6.554 126.173 119.914 -0.492 0.000 2.378 116 V HA 0.061 4.235 4.120 0.089 0.000 0.288 116 V C 0.690 176.542 176.094 -0.402 0.000 1.016 116 V CA -0.845 61.287 62.300 -0.280 0.000 0.840 116 V CB 1.160 32.880 31.823 -0.171 0.000 0.994 116 V HN 0.813 nan 8.190 nan 0.000 0.431 117 N N 4.377 123.021 118.700 -0.093 0.000 3.050 117 N HA 0.077 4.871 4.740 0.089 0.000 0.289 117 N C 0.282 175.802 175.510 0.018 0.000 1.209 117 N CA -0.303 52.776 53.050 0.048 0.000 1.154 117 N CB 0.155 38.784 38.487 0.237 0.000 1.444 117 N HN 0.913 nan 8.380 nan 0.000 0.529 118 N N 0.227 118.890 118.700 -0.062 0.000 2.529 118 N HA 0.058 4.852 4.740 0.089 0.000 0.278 118 N C -0.692 174.798 175.510 -0.034 0.000 1.146 118 N CA -0.343 52.674 53.050 -0.055 0.000 0.980 118 N CB 1.080 39.494 38.487 -0.120 0.000 1.124 118 N HN -0.070 nan 8.380 nan 0.000 0.458 119 T N 1.326 115.870 114.554 -0.017 0.000 2.907 119 T HA -0.013 4.391 4.350 0.089 0.000 0.298 119 T C -0.181 174.512 174.700 -0.012 0.000 1.017 119 T CA -0.167 61.930 62.100 -0.005 0.000 1.118 119 T CB 0.495 69.365 68.868 0.004 0.000 0.948 119 T HN 0.591 nan 8.240 nan 0.000 0.531 120 D N 3.192 123.606 120.400 0.022 0.000 2.536 120 D HA -0.102 4.591 4.640 0.089 0.000 0.260 120 D C 1.360 177.728 176.300 0.112 0.000 1.270 120 D CA -0.610 53.459 54.000 0.115 0.000 0.934 120 D CB -0.027 40.831 40.800 0.096 0.000 1.129 120 D HN 0.447 nan 8.370 nan 0.000 0.533 121 F N 3.972 123.760 119.950 -0.269 0.000 2.167 121 F HA -0.255 4.326 4.527 0.089 0.000 0.301 121 F C 1.668 176.780 175.800 -1.147 0.000 1.066 121 F CA 1.240 58.912 58.000 -0.547 0.000 1.285 121 F CB -1.069 37.755 39.000 -0.294 0.000 1.032 121 F HN 0.280 nan 8.300 nan 0.000 0.495 122 K N -0.389 119.514 120.400 -0.829 0.000 2.103 122 K HA -0.098 4.275 4.320 0.089 0.000 0.204 122 K C 2.256 178.654 176.600 -0.336 0.000 1.052 122 K CA 1.234 57.114 56.287 -0.679 0.000 0.945 122 K CB -0.216 32.048 32.500 -0.394 0.000 0.722 122 K HN 0.217 nan 8.250 nan 0.000 0.443 123 Q N 0.141 119.809 119.800 -0.220 0.000 2.212 123 Q HA -0.013 4.381 4.340 0.089 0.000 0.199 123 Q C 2.068 178.005 176.000 -0.104 0.000 0.950 123 Q CA 0.649 56.393 55.803 -0.098 0.000 0.863 123 Q CB -0.066 28.647 28.738 -0.042 0.000 0.944 123 Q HN 0.183 nan 8.270 nan 0.000 0.465 124 L N 0.213 121.319 121.223 -0.194 0.000 2.042 124 L HA -0.192 4.202 4.340 0.089 0.000 0.210 124 L C 1.941 178.762 176.870 -0.082 0.000 1.076 124 L CA 1.711 56.454 54.840 -0.162 0.000 0.749 124 L CB -0.843 41.089 42.059 -0.213 0.000 0.893 124 L HN 0.214 nan 8.230 nan 0.000 0.432 125 Y N -0.313 119.963 120.300 -0.039 0.000 2.069 125 Y HA -0.363 4.242 4.550 0.091 0.000 0.278 125 Y C 2.466 178.360 175.900 -0.009 0.000 1.175 125 Y CA 1.494 59.574 58.100 -0.034 0.000 1.134 125 Y CB -0.614 37.819 38.460 -0.045 0.000 0.965 125 Y HN 0.323 nan 8.280 nan 0.000 0.498 126 Q N -0.583 119.325 119.800 0.179 0.000 2.541 126 Q HA -0.107 4.287 4.340 0.089 0.000 0.215 126 Q C 1.777 177.838 176.000 0.103 0.000 0.977 126 Q CA 1.411 57.290 55.803 0.127 0.000 0.934 126 Q CB -0.144 28.653 28.738 0.098 0.000 0.988 126 Q HN 0.541 nan 8.270 nan 0.000 0.521 127 T N -2.752 111.851 114.554 0.081 0.000 2.975 127 T HA 0.214 4.618 4.350 0.089 0.000 0.261 127 T C 0.514 175.269 174.700 0.092 0.000 0.984 127 T CA -0.321 61.826 62.100 0.079 0.000 0.911 127 T CB 0.243 69.147 68.868 0.061 0.000 1.127 127 T HN -0.000 nan 8.240 nan 0.000 0.514 128 L N 3.452 124.719 121.223 0.073 0.000 2.483 128 L HA 0.374 4.767 4.340 0.089 0.000 0.275 128 L C 1.173 178.132 176.870 0.149 0.000 1.220 128 L CA -0.223 54.671 54.840 0.090 0.000 0.833 128 L CB 0.584 42.697 42.059 0.091 0.000 1.102 128 L HN 0.384 nan 8.230 nan 0.000 0.490 129 T N -3.281 111.373 114.554 0.167 0.000 2.937 129 T HA 0.154 4.558 4.350 0.089 0.000 0.283 129 T C 0.612 175.395 174.700 0.138 0.000 1.012 129 T CA -0.704 61.504 62.100 0.181 0.000 0.997 129 T CB 1.690 70.665 68.868 0.177 0.000 1.136 129 T HN 0.605 nan 8.240 nan 0.000 0.551 130 D N -0.693 119.782 120.400 0.125 0.000 2.133 130 D HA -0.195 4.499 4.640 0.089 0.000 0.195 130 D C 1.519 177.852 176.300 0.055 0.000 0.997 130 D CA 1.593 55.633 54.000 0.067 0.000 0.840 130 D CB -0.472 40.370 40.800 0.069 0.000 0.947 130 D HN 0.653 nan 8.370 nan 0.000 0.452 131 Y N 1.050 121.343 120.300 -0.012 0.000 2.200 131 Y HA -0.138 4.466 4.550 0.090 0.000 0.290 131 Y C 1.863 177.765 175.900 0.004 0.000 1.137 131 Y CA 1.899 59.975 58.100 -0.040 0.000 1.163 131 Y CB -0.194 38.233 38.460 -0.055 0.000 0.988 131 Y HN -0.066 nan 8.280 nan 0.000 0.518 132 D N 0.306 120.781 120.400 0.125 0.000 2.104 132 D HA -0.227 4.467 4.640 0.089 0.000 0.194 132 D C 2.293 178.672 176.300 0.132 0.000 0.994 132 D CA 1.996 56.060 54.000 0.106 0.000 0.830 132 D CB -0.393 40.562 40.800 0.257 0.000 0.959 132 D HN 0.445 nan 8.370 nan 0.000 0.452 133 I N 0.640 121.293 120.570 0.139 0.000 2.252 133 I HA -0.225 3.999 4.170 0.089 0.000 0.245 133 I C 2.477 178.669 176.117 0.125 0.000 1.102 133 I CA 0.970 62.373 61.300 0.172 0.000 1.385 133 I CB -0.148 37.923 38.000 0.117 0.000 1.064 133 I HN -0.081 nan 8.210 nan 0.000 0.414 134 R N 0.179 120.620 120.500 -0.098 0.000 2.081 134 R HA -0.181 4.212 4.340 0.089 0.000 0.235 134 R C 2.337 178.612 176.300 -0.042 0.000 1.131 134 R CA 1.654 57.582 56.100 -0.286 0.000 0.960 134 R CB -0.609 29.252 30.300 -0.731 0.000 0.856 134 R HN 0.237 nan 8.270 nan 0.000 0.436 135 F N 0.607 120.307 119.950 -0.417 0.000 2.069 135 F HA -0.255 4.325 4.527 0.089 0.000 0.298 135 F C 1.768 177.467 175.800 -0.168 0.000 1.113 135 F CA 1.471 59.218 58.000 -0.422 0.000 1.214 135 F CB -0.316 38.287 39.000 -0.662 0.000 0.978 135 F HN -0.084 nan 8.300 nan 0.000 0.474 136 Y N -0.409 119.936 120.300 0.076 0.000 2.242 136 Y HA -0.225 4.378 4.550 0.088 0.000 0.291 136 Y C 2.521 178.406 175.900 -0.025 0.000 1.137 136 Y CA 1.153 59.261 58.100 0.013 0.000 1.181 136 Y CB -0.825 37.718 38.460 0.138 0.000 0.989 136 Y HN 0.094 nan 8.280 nan 0.000 0.527 137 M N -1.858 117.885 119.600 0.239 0.000 2.175 137 M HA -0.255 4.278 4.480 0.089 0.000 0.264 137 M C 1.981 178.315 176.300 0.056 0.000 1.063 137 M CA 1.526 56.989 55.300 0.271 0.000 1.119 137 M CB -1.262 31.691 32.600 0.588 0.000 1.377 137 M HN 0.357 nan 8.290 nan 0.000 0.415 138 Y N 1.586 121.726 120.300 -0.268 0.000 2.181 138 Y HA -0.203 4.399 4.550 0.086 0.000 0.288 138 Y C 2.298 177.924 175.900 -0.457 0.000 1.146 138 Y CA 1.592 59.284 58.100 -0.680 0.000 1.164 138 Y CB -0.008 38.009 38.460 -0.738 0.000 0.982 138 Y HN 0.224 nan 8.280 nan 0.000 0.515 139 E N 0.136 120.138 120.200 -0.330 0.000 2.106 139 E HA -0.177 4.227 4.350 0.089 0.000 0.192 139 E C 2.327 178.807 176.600 -0.200 0.000 0.984 139 E CA 1.486 57.714 56.400 -0.286 0.000 0.806 139 E CB -0.364 29.195 29.700 -0.234 0.000 0.750 139 E HN 0.580 nan 8.360 nan 0.000 0.458 140 I N 0.734 121.219 120.570 -0.141 0.000 2.315 140 I HA -0.233 3.991 4.170 0.089 0.000 0.248 140 I C 2.435 178.457 176.117 -0.159 0.000 1.117 140 I CA 0.683 61.915 61.300 -0.113 0.000 1.404 140 I CB -0.267 37.693 38.000 -0.065 0.000 1.071 140 I HN 0.035 nan 8.210 nan 0.000 0.419 141 L N 0.689 121.774 121.223 -0.229 0.000 2.083 141 L HA -0.215 4.178 4.340 0.089 0.000 0.209 141 L C 2.546 179.242 176.870 -0.290 0.000 1.083 141 L CA 1.489 56.170 54.840 -0.265 0.000 0.752 141 L CB -0.483 41.334 42.059 -0.403 0.000 0.899 141 L HN 0.209 nan 8.230 nan 0.000 0.433 142 K N -0.126 120.063 120.400 -0.352 0.000 2.097 142 K HA -0.123 4.251 4.320 0.089 0.000 0.206 142 K C 2.207 178.727 176.600 -0.133 0.000 1.049 142 K CA 1.308 57.434 56.287 -0.269 0.000 0.933 142 K CB -0.221 32.112 32.500 -0.278 0.000 0.717 142 K HN 0.286 nan 8.250 nan 0.000 0.442 143 A N 1.407 124.162 122.820 -0.107 0.000 1.897 143 A HA -0.060 4.314 4.320 0.089 0.000 0.215 143 A C 2.114 179.685 177.584 -0.023 0.000 1.181 143 A CA 0.986 53.020 52.037 -0.005 0.000 0.620 143 A CB -0.476 18.544 19.000 0.033 0.000 0.821 143 A HN 0.112 nan 8.150 nan 0.000 0.443 144 L N -0.619 120.508 121.223 -0.159 0.000 2.056 144 L HA -0.163 4.231 4.340 0.089 0.000 0.207 144 L C 2.430 178.965 176.870 -0.557 0.000 1.078 144 L CA 1.810 56.396 54.840 -0.423 0.000 0.749 144 L CB -0.636 41.210 42.059 -0.354 0.000 0.901 144 L HN 0.462 nan 8.230 nan 0.000 0.433 145 D N -0.614 119.643 120.400 -0.238 0.000 2.144 145 D HA -0.280 4.414 4.640 0.089 0.000 0.199 145 D C 2.086 178.296 176.300 -0.149 0.000 0.984 145 D CA 1.280 55.224 54.000 -0.095 0.000 0.834 145 D CB -0.054 40.739 40.800 -0.012 0.000 0.955 145 D HN 0.276 nan 8.370 nan 0.000 0.465 146 Y N 0.755 120.925 120.300 -0.217 0.000 2.163 146 Y HA -0.161 4.442 4.550 0.088 0.000 0.288 146 Y C 2.618 178.388 175.900 -0.217 0.000 1.136 146 Y CA 1.806 59.785 58.100 -0.202 0.000 1.147 146 Y CB -0.831 37.542 38.460 -0.143 0.000 0.987 146 Y HN 0.372 nan 8.280 nan 0.000 0.509 147 C N -0.295 118.881 119.300 -0.206 0.000 2.429 147 C HA -0.163 4.351 4.460 0.089 0.000 0.277 147 C C 2.521 177.406 174.990 -0.175 0.000 1.262 147 C CA 1.371 60.277 59.018 -0.185 0.000 1.733 147 C CB -1.568 26.239 27.740 0.112 0.000 2.010 147 C HN 0.552 nan 8.230 nan 0.000 0.483 148 H N 2.193 121.073 119.070 -0.316 0.000 2.387 148 H HA -0.049 4.559 4.556 0.088 0.000 0.299 148 H C 2.714 177.446 175.328 -0.993 0.000 1.090 148 H CA 2.303 57.933 56.048 -0.697 0.000 1.332 148 H CB -0.737 28.625 29.762 -0.667 0.000 1.386 148 H HN 0.773 nan 8.280 nan 0.000 0.516 149 S N -0.385 114.668 115.700 -1.078 0.000 2.515 149 S HA -0.048 4.475 4.470 0.089 0.000 0.231 149 S C 1.660 175.856 174.600 -0.674 0.000 0.987 149 S CA 0.629 57.949 58.200 -1.467 0.000 0.936 149 S CB -0.006 62.498 63.200 -1.159 0.000 0.766 149 S HN 0.151 nan 8.310 nan 0.000 0.528 150 M N 0.637 119.935 119.600 -0.503 0.000 2.383 150 M HA 0.314 4.848 4.480 0.089 0.000 0.247 150 M C 1.389 177.715 176.300 0.044 0.000 1.117 150 M CA 0.675 55.819 55.300 -0.259 0.000 0.995 150 M CB -0.297 32.083 32.600 -0.365 0.000 1.480 150 M HN 0.611 nan 8.290 nan 0.000 0.485 151 G N 1.775 110.608 108.800 0.056 0.000 2.132 151 G HA2 -0.173 3.841 3.960 0.089 0.000 0.228 151 G HA3 -0.173 3.841 3.960 0.089 0.000 0.228 151 G C -0.135 174.995 174.900 0.383 0.000 1.000 151 G CA -0.307 45.005 45.100 0.354 0.000 0.693 151 G HN 0.363 nan 8.290 nan 0.000 0.515 152 I N 0.588 121.330 120.570 0.286 0.000 2.465 152 I HA 0.505 4.729 4.170 0.089 0.000 0.291 152 I C 0.599 176.967 176.117 0.418 0.000 1.014 152 I CA -0.922 60.484 61.300 0.178 0.000 1.093 152 I CB 1.551 39.536 38.000 -0.025 0.000 1.267 152 I HN 0.054 nan 8.210 nan 0.000 0.431 153 M N 4.684 124.456 119.600 0.287 0.000 2.238 153 M HA 0.293 4.826 4.480 0.089 0.000 0.350 153 M C 1.317 177.750 176.300 0.221 0.000 1.138 153 M CA -0.565 54.918 55.300 0.305 0.000 1.040 153 M CB 1.793 34.441 32.600 0.080 0.000 1.639 153 M HN 0.503 nan 8.290 nan 0.000 0.451 154 H N 4.070 123.232 119.070 0.154 0.000 2.307 154 H HA 0.009 4.618 4.556 0.090 0.000 0.303 154 H C 0.467 175.737 175.328 -0.098 0.000 1.073 154 H CA 2.086 58.071 56.048 -0.106 0.000 1.338 154 H CB 0.487 30.040 29.762 -0.348 0.000 1.389 154 H HN 0.784 nan 8.280 nan 0.000 0.503 155 R N -0.312 120.246 120.500 0.096 0.000 3.963 155 R HA -0.174 4.219 4.340 0.089 0.000 0.394 155 R C -0.581 175.753 176.300 0.057 0.000 1.131 155 R CA 1.043 57.174 56.100 0.050 0.000 1.059 155 R CB -1.669 28.637 30.300 0.010 0.000 1.614 155 R HN 0.337 nan 8.270 nan 0.000 0.546 156 D N -0.382 120.150 120.400 0.220 0.000 3.279 156 D HA 0.127 4.821 4.640 0.089 0.000 0.336 156 D C -0.837 175.494 176.300 0.050 0.000 1.512 156 D CA -0.175 53.899 54.000 0.122 0.000 0.754 156 D CB 0.775 41.590 40.800 0.025 0.000 1.278 156 D HN -0.001 nan 8.370 nan 0.000 0.553 157 V N 2.578 122.456 119.914 -0.059 0.000 2.479 157 V HA 0.289 4.463 4.120 0.089 0.000 0.281 157 V C 0.408 176.249 176.094 -0.422 0.000 1.031 157 V CA 0.632 62.737 62.300 -0.325 0.000 1.038 157 V CB 0.420 32.107 31.823 -0.226 0.000 0.981 157 V HN 0.316 nan 8.190 nan 0.000 0.478 158 K N 3.944 124.030 120.400 -0.524 0.000 2.642 158 K HA 0.441 4.815 4.320 0.089 0.000 0.290 158 K C -2.945 173.444 176.600 -0.352 0.000 1.006 158 K CA -1.550 54.231 56.287 -0.842 0.000 0.869 158 K CB 1.254 33.104 32.500 -1.083 0.000 1.499 158 K HN 0.064 nan 8.250 nan 0.000 0.403 159 P HA -0.199 nan 4.420 nan 0.000 0.217 159 P C 0.742 178.187 177.300 0.241 0.000 1.148 159 P CA 1.341 64.550 63.100 0.181 0.000 0.828 159 P CB -0.029 31.948 31.700 0.461 0.000 0.783 160 H N -1.254 117.845 119.070 0.049 0.000 2.524 160 H HA 0.047 4.656 4.556 0.089 0.000 0.282 160 H C 0.903 176.071 175.328 -0.267 0.000 1.016 160 H CA 1.031 56.964 56.048 -0.191 0.000 1.270 160 H CB -0.446 29.254 29.762 -0.103 0.000 1.394 160 H HN -0.020 nan 8.280 nan 0.000 0.568 161 N N -0.289 118.295 118.700 -0.192 0.000 2.235 161 N HA 0.081 4.874 4.740 0.089 0.000 0.209 161 N C -0.935 174.407 175.510 -0.279 0.000 1.122 161 N CA 0.116 52.998 53.050 -0.280 0.000 0.845 161 N CB 1.272 39.592 38.487 -0.278 0.000 1.004 161 N HN -0.022 nan 8.380 nan 0.000 0.499 162 V N 2.107 121.889 119.914 -0.219 0.000 2.327 162 V HA 0.312 4.486 4.120 0.089 0.000 0.272 162 V C -0.208 175.782 176.094 -0.173 0.000 1.019 162 V CA -0.598 61.594 62.300 -0.180 0.000 0.814 162 V CB 1.160 32.901 31.823 -0.137 0.000 1.040 162 V HN 0.071 nan 8.190 nan 0.000 0.440 163 M N 5.391 124.880 119.600 -0.184 0.000 2.200 163 M HA 0.470 5.004 4.480 0.089 0.000 0.355 163 M C -0.412 175.807 176.300 -0.135 0.000 1.283 163 M CA 0.185 55.377 55.300 -0.180 0.000 1.124 163 M CB 0.632 33.118 32.600 -0.190 0.000 1.625 163 M HN 0.368 nan 8.290 nan 0.000 0.463 164 I N 2.480 122.967 120.570 -0.139 0.000 2.439 164 I HA 0.165 4.389 4.170 0.089 0.000 0.285 164 I C -0.230 175.871 176.117 -0.027 0.000 1.021 164 I CA -0.701 60.520 61.300 -0.132 0.000 1.091 164 I CB 2.003 39.799 38.000 -0.339 0.000 1.242 164 I HN 0.468 nan 8.210 nan 0.000 0.439 165 D N 5.245 125.687 120.400 0.070 0.000 2.500 165 D HA 0.044 4.738 4.640 0.089 0.000 0.219 165 D C 1.113 177.538 176.300 0.209 0.000 1.137 165 D CA 0.017 54.099 54.000 0.137 0.000 0.946 165 D CB 0.385 41.303 40.800 0.197 0.000 1.022 165 D HN 0.456 nan 8.370 nan 0.000 0.518 166 H N 2.681 121.792 119.070 0.068 0.000 2.387 166 H HA -0.127 4.482 4.556 0.090 0.000 0.299 166 H C 1.032 176.414 175.328 0.089 0.000 1.099 166 H CA 1.826 57.953 56.048 0.132 0.000 1.315 166 H CB 0.538 30.352 29.762 0.087 0.000 1.380 166 H HN 0.365 nan 8.280 nan 0.000 0.513 167 E N -0.957 119.192 120.200 -0.084 0.000 2.153 167 E HA -0.123 4.281 4.350 0.089 0.000 0.194 167 E C 1.364 177.791 176.600 -0.289 0.000 0.988 167 E CA 1.438 57.680 56.400 -0.263 0.000 0.811 167 E CB -0.110 29.398 29.700 -0.320 0.000 0.746 167 E HN 0.722 nan 8.360 nan 0.000 0.466 168 H N -0.663 118.418 119.070 0.018 0.000 2.586 168 H HA 0.319 4.928 4.556 0.089 0.000 0.273 168 H C -0.103 175.267 175.328 0.070 0.000 0.997 168 H CA -0.299 55.768 56.048 0.032 0.000 1.177 168 H CB 0.524 30.320 29.762 0.056 0.000 1.471 168 H HN -0.113 nan 8.280 nan 0.000 0.538 169 R N 0.673 121.294 120.500 0.202 0.000 3.627 169 R HA -0.198 4.196 4.340 0.089 0.000 0.281 169 R C -0.333 176.243 176.300 0.460 0.000 1.140 169 R CA 0.461 56.742 56.100 0.302 0.000 0.761 169 R CB -1.790 28.485 30.300 -0.041 0.000 1.181 169 R HN 0.432 nan 8.270 nan 0.000 0.472 170 K N 1.036 121.666 120.400 0.384 0.000 2.213 170 K HA 0.506 4.879 4.320 0.089 0.000 0.270 170 K C -0.433 176.318 176.600 0.252 0.000 1.002 170 K CA -0.489 55.972 56.287 0.289 0.000 0.868 170 K CB 0.904 33.517 32.500 0.189 0.000 1.093 170 K HN 0.184 nan 8.250 nan 0.000 0.454 171 L N 4.082 125.435 121.223 0.218 0.000 2.386 171 L HA 0.616 5.010 4.340 0.089 0.000 0.271 171 L C -1.377 175.521 176.870 0.046 0.000 0.993 171 L CA -0.732 54.177 54.840 0.115 0.000 0.819 171 L CB 1.445 43.615 42.059 0.184 0.000 1.294 171 L HN 0.628 nan 8.230 nan 0.000 0.414 172 R N 4.274 124.770 120.500 -0.006 0.000 2.628 172 R HA 0.467 4.860 4.340 0.089 0.000 0.288 172 R C -1.486 174.794 176.300 -0.035 0.000 0.980 172 R CA -0.855 55.241 56.100 -0.006 0.000 0.891 172 R CB 2.091 32.382 30.300 -0.016 0.000 1.188 172 R HN 0.579 nan 8.270 nan 0.000 0.450 173 L N 5.162 126.398 121.223 0.023 0.000 2.260 173 L HA 0.457 4.851 4.340 0.089 0.000 0.289 173 L C 0.087 176.998 176.870 0.068 0.000 1.057 173 L CA -0.088 54.724 54.840 -0.046 0.000 0.811 173 L CB 0.181 42.222 42.059 -0.031 0.000 1.184 173 L HN 0.677 nan 8.230 nan 0.000 0.429 174 I N 0.524 121.011 120.570 -0.139 0.000 3.775 174 I HA 0.593 4.817 4.170 0.089 0.000 0.272 174 I C -0.252 175.695 176.117 -0.283 0.000 1.292 174 I CA -0.931 60.280 61.300 -0.148 0.000 1.050 174 I CB 0.714 38.537 38.000 -0.295 0.000 1.422 174 I HN 0.543 nan 8.210 nan 0.000 0.561 175 D N 0.936 121.199 120.400 -0.228 0.000 3.142 175 D HA -0.221 4.472 4.640 0.089 0.000 0.221 175 D C -0.769 175.351 176.300 -0.300 0.000 1.193 175 D CA 0.758 54.650 54.000 -0.180 0.000 0.900 175 D CB -0.577 40.113 40.800 -0.184 0.000 0.886 175 D HN 0.613 nan 8.370 nan 0.000 0.399 176 W N 0.871 122.112 121.300 -0.099 0.000 3.391 176 W HA 0.430 5.144 4.660 0.089 0.000 0.372 176 W C 2.128 178.556 176.519 -0.152 0.000 1.171 176 W CA 0.044 57.272 57.345 -0.196 0.000 1.862 176 W CB 0.099 29.498 29.460 -0.101 0.000 1.048 176 W HN 0.429 nan 8.180 nan 0.000 0.726 177 G N -0.242 108.567 108.800 0.014 0.000 2.744 177 G HA2 -0.068 3.946 3.960 0.089 0.000 0.211 177 G HA3 -0.068 3.946 3.960 0.089 0.000 0.211 177 G C 1.078 175.990 174.900 0.020 0.000 1.143 177 G CA 0.579 45.718 45.100 0.066 0.000 0.788 177 G HN 0.201 nan 8.290 nan 0.000 0.534 178 L N 0.063 121.239 121.223 -0.079 0.000 2.858 178 L HA 0.533 4.927 4.340 0.089 0.000 0.251 178 L C 1.542 178.347 176.870 -0.109 0.000 1.149 178 L CA -0.464 54.334 54.840 -0.070 0.000 0.955 178 L CB 0.316 42.333 42.059 -0.070 0.000 1.289 178 L HN 0.129 nan 8.230 nan 0.000 0.542 179 A N 0.071 122.795 122.820 -0.161 0.000 2.425 179 A HA 0.423 4.797 4.320 0.089 0.000 0.242 179 A C 0.034 177.576 177.584 -0.070 0.000 1.077 179 A CA 0.239 52.211 52.037 -0.109 0.000 0.781 179 A CB 0.269 19.294 19.000 0.040 0.000 1.020 179 A HN 0.227 nan 8.150 nan 0.000 0.494 180 E N 0.102 120.266 120.200 -0.060 0.000 2.383 180 E HA 0.588 4.992 4.350 0.089 0.000 0.275 180 E C -1.632 174.965 176.600 -0.005 0.000 0.918 180 E CA -0.606 55.793 56.400 -0.000 0.000 0.764 180 E CB 0.773 30.505 29.700 0.053 0.000 1.252 180 E HN 0.389 nan 8.360 nan 0.000 0.449 181 F N 2.590 122.661 119.950 0.202 0.000 2.456 181 F HA 0.207 4.788 4.527 0.090 0.000 0.358 181 F C 0.016 175.868 175.800 0.088 0.000 1.095 181 F CA -0.024 58.098 58.000 0.203 0.000 1.216 181 F CB 0.424 39.646 39.000 0.370 0.000 1.125 181 F HN 0.379 nan 8.300 nan 0.000 0.549 182 Y N 3.798 124.095 120.300 -0.004 0.000 2.359 182 Y HA 0.313 4.918 4.550 0.091 0.000 0.334 182 Y C -0.798 174.909 175.900 -0.321 0.000 1.058 182 Y CA -0.651 57.349 58.100 -0.166 0.000 1.244 182 Y CB 0.051 38.238 38.460 -0.455 0.000 1.187 182 Y HN 0.526 nan 8.280 nan 0.000 0.510 183 H N 6.530 125.149 119.070 -0.752 0.000 2.744 183 H HA 0.327 4.937 4.556 0.090 0.000 0.339 183 H C -2.546 172.242 175.328 -0.901 0.000 1.004 183 H CA -2.040 53.611 56.048 -0.662 0.000 1.257 183 H CB 1.425 30.940 29.762 -0.410 0.000 1.552 183 H HN 0.502 nan 8.280 nan 0.000 0.522 184 P HA 0.032 nan 4.420 nan 0.000 0.268 184 P C 0.884 178.081 177.300 -0.172 0.000 1.205 184 P CA 0.829 63.747 63.100 -0.304 0.000 0.771 184 P CB 0.947 32.623 31.700 -0.040 0.000 0.858 185 G N 1.022 109.773 108.800 -0.081 0.000 2.184 185 G HA2 -0.267 3.747 3.960 0.089 0.000 0.264 185 G HA3 -0.267 3.747 3.960 0.089 0.000 0.264 185 G C 0.234 175.023 174.900 -0.185 0.000 0.975 185 G CA 0.427 45.474 45.100 -0.089 0.000 0.642 185 G HN 0.755 nan 8.290 nan 0.000 0.536 186 Q N 0.987 120.620 119.800 -0.278 0.000 2.299 186 Q HA 0.580 4.973 4.340 0.089 0.000 0.246 186 Q C -0.025 175.621 176.000 -0.591 0.000 0.935 186 Q CA -0.014 55.502 55.803 -0.478 0.000 0.887 186 Q CB 0.483 28.834 28.738 -0.644 0.000 1.223 186 Q HN 0.494 nan 8.270 nan 0.000 0.439 187 E N 3.302 123.143 120.200 -0.597 0.000 2.073 187 E HA 0.208 4.612 4.350 0.089 0.000 0.269 187 E C -1.028 175.240 176.600 -0.555 0.000 0.917 187 E CA -0.398 55.711 56.400 -0.484 0.000 0.757 187 E CB 0.689 30.208 29.700 -0.302 0.000 1.111 187 E HN 0.529 nan 8.360 nan 0.000 0.410 188 Y N 1.149 121.260 120.300 -0.315 0.000 2.354 188 Y HA 0.108 4.711 4.550 0.089 0.000 0.322 188 Y C 1.005 176.888 175.900 -0.028 0.000 1.253 188 Y CA -0.909 57.050 58.100 -0.234 0.000 1.272 188 Y CB 0.565 38.730 38.460 -0.493 0.000 1.255 188 Y HN 0.411 nan 8.280 nan 0.000 0.500 189 N N 0.870 119.706 118.700 0.228 0.000 2.483 189 N HA -0.014 4.779 4.740 0.089 0.000 0.264 189 N C 0.438 176.119 175.510 0.285 0.000 1.197 189 N CA 0.111 53.272 53.050 0.185 0.000 0.927 189 N CB 1.245 39.819 38.487 0.145 0.000 1.065 189 N HN 0.612 nan 8.380 nan 0.000 0.461 190 V N 2.007 122.037 119.914 0.193 0.000 3.633 190 V HA 0.205 4.379 4.120 0.089 0.000 0.283 190 V C 1.969 178.084 176.094 0.035 0.000 1.305 190 V CA 0.045 62.422 62.300 0.128 0.000 1.153 190 V CB -0.303 31.560 31.823 0.067 0.000 0.950 190 V HN 0.390 nan 8.190 nan 0.000 0.432 191 R N 2.327 122.860 120.500 0.056 0.000 2.088 191 R HA -0.030 4.364 4.340 0.089 0.000 0.232 191 R C 1.642 177.951 176.300 0.015 0.000 1.136 191 R CA 1.662 57.778 56.100 0.027 0.000 0.926 191 R CB -1.511 28.811 30.300 0.037 0.000 0.837 191 R HN 0.773 nan 8.270 nan 0.000 0.429 192 V N -0.950 118.986 119.914 0.037 0.000 3.069 192 V HA 0.049 4.222 4.120 0.089 0.000 0.222 192 V C 0.734 176.831 176.094 0.005 0.000 1.950 192 V CA -0.382 61.934 62.300 0.026 0.000 1.704 192 V CB -1.114 30.733 31.823 0.041 0.000 1.016 192 V HN 0.873 nan 8.190 nan 0.000 0.533 193 A N 1.258 124.090 122.820 0.021 0.000 3.277 193 A HA 0.101 4.474 4.320 0.089 0.000 0.654 193 A C 0.486 178.102 177.584 0.054 0.000 0.495 193 A CA 0.640 52.706 52.037 0.048 0.000 0.233 193 A CB -1.856 17.185 19.000 0.068 0.000 3.774 193 A HN 2.803 nan 8.150 nan 0.000 0.535 194 S N 0.123 115.887 115.700 0.107 0.000 2.584 194 S HA 0.446 4.970 4.470 0.089 0.000 0.273 194 S C 1.432 176.057 174.600 0.041 0.000 1.311 194 S CA 0.712 58.956 58.200 0.074 0.000 1.034 194 S CB 1.027 64.334 63.200 0.179 0.000 0.939 194 S HN 1.362 nan 8.310 nan 0.000 0.513 195 R N 2.475 122.867 120.500 -0.180 0.000 2.133 195 R HA -0.207 4.187 4.340 0.089 0.000 0.245 195 R C 1.143 177.392 176.300 -0.085 0.000 1.137 195 R CA 2.518 58.489 56.100 -0.215 0.000 0.947 195 R CB -0.806 29.256 30.300 -0.396 0.000 0.865 195 R HN 0.875 nan 8.270 nan 0.000 0.437 196 Y N -0.849 119.457 120.300 0.011 0.000 2.483 196 Y HA -0.098 4.505 4.550 0.089 0.000 0.291 196 Y C 1.379 177.055 175.900 -0.374 0.000 1.143 196 Y CA 0.638 58.621 58.100 -0.194 0.000 1.289 196 Y CB -0.303 37.944 38.460 -0.356 0.000 0.983 196 Y HN 0.098 nan 8.280 nan 0.000 0.556 197 F N -0.492 119.617 119.950 0.265 0.000 2.682 197 F HA 0.243 4.824 4.527 0.089 0.000 0.308 197 F C 0.670 176.633 175.800 0.272 0.000 1.093 197 F CA -0.830 57.341 58.000 0.284 0.000 1.244 197 F CB 0.074 39.181 39.000 0.178 0.000 1.052 197 F HN -0.331 nan 8.300 nan 0.000 0.573 198 K N 1.563 122.104 120.400 0.235 0.000 2.416 198 K HA 0.269 4.642 4.320 0.089 0.000 0.283 198 K C 0.820 177.322 176.600 -0.163 0.000 1.037 198 K CA -0.172 56.138 56.287 0.039 0.000 0.995 198 K CB 0.540 33.011 32.500 -0.048 0.000 0.938 198 K HN 0.206 nan 8.250 nan 0.000 0.475 199 G N 3.671 112.275 108.800 -0.327 0.000 2.554 199 G HA2 0.014 4.028 3.960 0.089 0.000 0.238 199 G HA3 0.014 4.028 3.960 0.089 0.000 0.238 199 G C -1.632 172.849 174.900 -0.699 0.000 1.259 199 G CA -1.211 43.382 45.100 -0.845 0.000 0.843 199 G HN 0.376 nan 8.290 nan 0.000 0.582 200 P HA -0.181 nan 4.420 nan 0.000 0.217 200 P C 1.923 179.127 177.300 -0.161 0.000 1.151 200 P CA 1.607 64.442 63.100 -0.441 0.000 0.849 200 P CB 0.204 31.667 31.700 -0.394 0.000 0.787 201 E N 0.158 120.278 120.200 -0.133 0.000 2.153 201 E HA -0.167 4.237 4.350 0.089 0.000 0.194 201 E C 1.869 178.437 176.600 -0.054 0.000 0.988 201 E CA 1.274 57.668 56.400 -0.009 0.000 0.811 201 E CB -1.305 28.355 29.700 -0.068 0.000 0.746 201 E HN 0.299 nan 8.360 nan 0.000 0.466 202 L N 0.332 121.444 121.223 -0.186 0.000 2.179 202 L HA -0.014 4.379 4.340 0.089 0.000 0.208 202 L C 2.755 179.563 176.870 -0.104 0.000 1.096 202 L CA 0.573 55.313 54.840 -0.166 0.000 0.779 202 L CB -0.399 41.519 42.059 -0.235 0.000 0.922 202 L HN 0.061 nan 8.230 nan 0.000 0.443 203 L N -0.052 121.099 121.223 -0.120 0.000 2.291 203 L HA -0.082 4.311 4.340 0.089 0.000 0.214 203 L C 1.938 178.810 176.870 0.004 0.000 1.120 203 L CA 0.616 55.407 54.840 -0.082 0.000 0.799 203 L CB -0.302 41.701 42.059 -0.094 0.000 0.925 203 L HN 0.255 nan 8.230 nan 0.000 0.446 204 V N -5.039 114.874 119.914 -0.001 0.000 3.319 204 V HA 0.251 4.424 4.120 0.089 0.000 0.317 204 V C 0.302 176.440 176.094 0.073 0.000 1.411 204 V CA -0.033 62.296 62.300 0.047 0.000 1.112 204 V CB -0.051 31.732 31.823 -0.067 0.000 1.031 204 V HN 0.399 nan 8.190 nan 0.000 0.448 205 D N 0.140 120.571 120.400 0.051 0.000 2.775 205 D HA -0.271 4.422 4.640 0.089 0.000 0.235 205 D C -0.576 175.769 176.300 0.075 0.000 1.120 205 D CA 0.817 54.850 54.000 0.054 0.000 0.708 205 D CB -1.876 38.955 40.800 0.053 0.000 1.084 205 D HN 0.833 nan 8.370 nan 0.000 0.434 206 Y N 0.894 121.181 120.300 -0.022 0.000 2.454 206 Y HA 0.365 4.970 4.550 0.092 0.000 0.345 206 Y C 1.429 177.377 175.900 0.081 0.000 0.970 206 Y CA -0.080 58.002 58.100 -0.030 0.000 1.204 206 Y CB 0.638 39.020 38.460 -0.130 0.000 1.122 206 Y HN 0.077 nan 8.280 nan 0.000 0.514 207 Q N 3.896 123.492 119.800 -0.339 0.000 2.389 207 Q HA -0.021 4.373 4.340 0.089 0.000 0.204 207 Q C 0.845 176.671 176.000 -0.290 0.000 0.944 207 Q CA 0.602 56.307 55.803 -0.164 0.000 0.908 207 Q CB 0.294 28.932 28.738 -0.166 0.000 1.002 207 Q HN 0.738 nan 8.270 nan 0.000 0.493 208 M N 1.904 121.163 119.600 -0.569 0.000 3.376 208 M HA 0.111 4.645 4.480 0.089 0.000 0.218 208 M C -0.808 175.525 176.300 0.055 0.000 1.295 208 M CA -0.387 54.751 55.300 -0.269 0.000 1.386 208 M CB 0.056 32.515 32.600 -0.234 0.000 1.205 208 M HN 0.048 nan 8.290 nan 0.000 0.496 209 Y N -1.536 118.812 120.300 0.081 0.000 2.286 209 Y HA 0.697 5.301 4.550 0.090 0.000 0.347 209 Y C -0.119 175.836 175.900 0.090 0.000 1.351 209 Y CA -0.743 57.374 58.100 0.028 0.000 1.640 209 Y CB 0.268 38.684 38.460 -0.073 0.000 1.560 209 Y HN 0.451 nan 8.280 nan 0.000 0.574 210 D N -3.035 117.485 120.400 0.200 0.000 3.236 210 D HA 0.167 4.861 4.640 0.089 0.000 0.325 210 D C 0.350 176.513 176.300 -0.229 0.000 1.352 210 D CA -0.778 53.081 54.000 -0.236 0.000 0.979 210 D CB 0.041 40.507 40.800 -0.557 0.000 1.410 210 D HN 0.451 nan 8.370 nan 0.000 0.588 211 Y N 0.339 120.414 120.300 -0.375 0.000 2.241 211 Y HA -0.187 4.416 4.550 0.088 0.000 0.286 211 Y C 2.684 178.426 175.900 -0.263 0.000 1.166 211 Y CA 1.447 59.220 58.100 -0.544 0.000 1.203 211 Y CB -0.580 37.319 38.460 -0.934 0.000 0.977 211 Y HN 0.389 nan 8.280 nan 0.000 0.529 212 S N 0.306 116.041 115.700 0.057 0.000 2.462 212 S HA -0.227 4.297 4.470 0.089 0.000 0.243 212 S C 1.854 176.543 174.600 0.148 0.000 1.003 212 S CA 1.238 59.518 58.200 0.133 0.000 0.970 212 S CB -0.783 62.527 63.200 0.183 0.000 0.762 212 S HN 0.456 nan 8.310 nan 0.000 0.510 213 L N 2.507 123.790 121.223 0.100 0.000 2.017 213 L HA -0.064 4.330 4.340 0.089 0.000 0.208 213 L C 1.692 178.655 176.870 0.154 0.000 1.073 213 L CA 2.134 57.011 54.840 0.061 0.000 0.745 213 L CB -1.002 41.012 42.059 -0.075 0.000 0.894 213 L HN 0.070 nan 8.230 nan 0.000 0.432 214 D N -0.592 119.913 120.400 0.174 0.000 2.182 214 D HA -0.185 4.508 4.640 0.089 0.000 0.201 214 D C 2.155 178.567 176.300 0.186 0.000 0.986 214 D CA 1.292 55.415 54.000 0.205 0.000 0.847 214 D CB -0.128 40.866 40.800 0.323 0.000 0.942 214 D HN 0.346 nan 8.370 nan 0.000 0.467 215 M N -0.811 118.909 119.600 0.200 0.000 2.296 215 M HA -0.100 4.433 4.480 0.089 0.000 0.265 215 M C 2.067 178.423 176.300 0.093 0.000 1.064 215 M CA 0.621 56.001 55.300 0.134 0.000 1.109 215 M CB -0.962 31.720 32.600 0.137 0.000 1.396 215 M HN 0.317 nan 8.290 nan 0.000 0.430 216 W N 1.104 122.410 121.300 0.010 0.000 2.407 216 W HA -0.102 4.612 4.660 0.090 0.000 0.305 216 W C 1.942 178.490 176.519 0.048 0.000 1.196 216 W CA 1.483 58.826 57.345 -0.003 0.000 1.311 216 W CB -0.401 29.051 29.460 -0.013 0.000 1.135 216 W HN 0.179 nan 8.180 nan 0.000 0.514 217 S N 1.593 117.486 115.700 0.322 0.000 2.383 217 S HA -0.251 4.273 4.470 0.089 0.000 0.229 217 S C 1.740 176.436 174.600 0.160 0.000 1.030 217 S CA 1.683 60.080 58.200 0.329 0.000 1.002 217 S CB -0.837 62.529 63.200 0.276 0.000 0.829 217 S HN 0.284 nan 8.310 nan 0.000 0.467 218 L N 2.052 123.294 121.223 0.032 0.000 2.083 218 L HA 0.046 4.439 4.340 0.089 0.000 0.209 218 L C 2.243 179.018 176.870 -0.158 0.000 1.083 218 L CA 1.934 56.748 54.840 -0.043 0.000 0.752 218 L CB -1.265 40.774 42.059 -0.033 0.000 0.899 218 L HN 0.288 nan 8.230 nan 0.000 0.433 219 G N -1.187 107.437 108.800 -0.295 0.000 2.440 219 G HA2 -0.278 3.736 3.960 0.089 0.000 0.218 219 G HA3 -0.278 3.736 3.960 0.089 0.000 0.218 219 G C 1.569 176.174 174.900 -0.493 0.000 1.154 219 G CA 1.026 45.818 45.100 -0.515 0.000 0.767 219 G HN 0.543 nan 8.290 nan 0.000 0.552 220 C N 0.325 119.416 119.300 -0.348 0.000 2.425 220 C HA 0.052 4.566 4.460 0.089 0.000 0.277 220 C C 2.964 177.893 174.990 -0.101 0.000 1.280 220 C CA 0.937 59.821 59.018 -0.223 0.000 1.744 220 C CB -0.860 26.844 27.740 -0.060 0.000 1.989 220 C HN 0.458 nan 8.230 nan 0.000 0.491 221 M N -0.148 119.494 119.600 0.070 0.000 2.059 221 M HA -0.149 4.385 4.480 0.089 0.000 0.259 221 M C 2.283 178.499 176.300 -0.140 0.000 1.072 221 M CA 1.600 56.945 55.300 0.075 0.000 1.117 221 M CB -0.665 31.965 32.600 0.051 0.000 1.320 221 M HN 0.335 nan 8.290 nan 0.000 0.408 222 L N 0.907 121.990 121.223 -0.233 0.000 1.997 222 L HA -0.212 4.182 4.340 0.089 0.000 0.216 222 L C 2.534 179.077 176.870 -0.545 0.000 1.074 222 L CA 2.465 57.097 54.840 -0.346 0.000 0.763 222 L CB -1.071 40.728 42.059 -0.434 0.000 0.890 222 L HN 0.274 nan 8.230 nan 0.000 0.434 223 A N -0.830 121.568 122.820 -0.704 0.000 1.892 223 A HA -0.287 4.087 4.320 0.089 0.000 0.218 223 A C 2.470 179.684 177.584 -0.617 0.000 1.188 223 A CA 2.793 54.249 52.037 -0.968 0.000 0.631 223 A CB -1.363 16.837 19.000 -1.334 0.000 0.822 223 A HN 0.727 nan 8.150 nan 0.000 0.447 224 S N -0.596 114.893 115.700 -0.351 0.000 2.399 224 S HA -0.184 4.340 4.470 0.089 0.000 0.231 224 S C 1.986 176.450 174.600 -0.226 0.000 1.022 224 S CA 1.800 59.896 58.200 -0.173 0.000 0.983 224 S CB -0.569 62.546 63.200 -0.142 0.000 0.803 224 S HN 0.518 nan 8.310 nan 0.000 0.480 225 M N 1.705 121.141 119.600 -0.272 0.000 2.081 225 M HA 0.113 4.647 4.480 0.089 0.000 0.261 225 M C 2.477 178.626 176.300 -0.252 0.000 1.075 225 M CA 1.811 56.978 55.300 -0.221 0.000 1.133 225 M CB -0.673 31.841 32.600 -0.144 0.000 1.330 225 M HN 0.484 nan 8.290 nan 0.000 0.414 226 I N -2.419 117.898 120.570 -0.421 0.000 2.493 226 I HA -0.177 4.046 4.170 0.089 0.000 0.254 226 I C 1.393 177.244 176.117 -0.444 0.000 1.160 226 I CA 1.499 62.495 61.300 -0.508 0.000 1.445 226 I CB -0.428 37.133 38.000 -0.731 0.000 1.086 226 I HN 0.088 nan 8.210 nan 0.000 0.433 227 F N 1.513 121.330 119.950 -0.221 0.000 2.746 227 F HA 0.350 4.923 4.527 0.077 0.000 0.297 227 F C 0.938 176.724 175.800 -0.023 0.000 1.113 227 F CA -0.559 57.367 58.000 -0.124 0.000 1.367 227 F CB -0.387 38.574 39.000 -0.066 0.000 1.111 227 F HN 0.027 nan 8.300 nan 0.000 0.590 228 R N 0.805 121.353 120.500 0.079 0.000 3.267 228 R HA -0.227 4.167 4.340 0.089 0.000 0.254 228 R C -0.018 176.336 176.300 0.090 0.000 0.993 228 R CA 0.494 56.629 56.100 0.058 0.000 0.670 228 R CB -1.787 28.572 30.300 0.099 0.000 1.125 228 R HN 0.284 nan 8.270 nan 0.000 0.434 229 K N 1.182 121.627 120.400 0.074 0.000 2.664 229 K HA 0.146 4.520 4.320 0.089 0.000 0.234 229 K C -0.983 175.587 176.600 -0.049 0.000 0.980 229 K CA -0.505 55.803 56.287 0.034 0.000 0.996 229 K CB 1.184 33.740 32.500 0.093 0.000 1.190 229 K HN 0.021 nan 8.250 nan 0.000 0.479 230 E N 5.452 125.572 120.200 -0.133 0.000 2.092 230 E HA 0.322 4.725 4.350 0.089 0.000 0.271 230 E C -2.215 174.294 176.600 -0.152 0.000 0.919 230 E CA -1.773 54.518 56.400 -0.183 0.000 0.760 230 E CB 1.504 30.992 29.700 -0.352 0.000 1.106 230 E HN 0.545 nan 8.360 nan 0.000 0.408 231 P HA 0.196 nan 4.420 nan 0.000 0.280 231 P C 0.545 177.735 177.300 -0.183 0.000 1.272 231 P CA -0.517 62.486 63.100 -0.161 0.000 0.819 231 P CB 0.863 32.414 31.700 -0.248 0.000 1.122 232 F N 0.279 120.011 119.950 -0.363 0.000 2.074 232 F HA 0.104 4.686 4.527 0.092 0.000 0.293 232 F C 0.778 176.310 175.800 -0.446 0.000 1.116 232 F CA 0.928 58.641 58.000 -0.478 0.000 1.212 232 F CB -0.318 38.256 39.000 -0.711 0.000 0.998 232 F HN 0.017 nan 8.300 nan 0.000 0.471 233 F N 0.559 120.453 119.950 -0.094 0.000 2.368 233 F HA 0.215 4.792 4.527 0.082 0.000 0.362 233 F C -0.362 175.369 175.800 -0.115 0.000 1.137 233 F CA -0.639 57.305 58.000 -0.094 0.000 1.161 233 F CB -0.345 38.698 39.000 0.072 0.000 1.265 233 F HN -0.044 nan 8.300 nan 0.000 0.530 234 H N 2.170 121.178 119.070 -0.103 0.000 2.700 234 H HA 0.574 5.183 4.556 0.088 0.000 0.269 234 H C 0.225 175.559 175.328 0.011 0.000 1.222 234 H CA -0.326 55.563 56.048 -0.265 0.000 1.254 234 H CB 0.222 29.761 29.762 -0.371 0.000 1.413 234 H HN 0.706 nan 8.280 nan 0.000 0.507 235 G N 1.767 110.575 108.800 0.013 0.000 2.491 235 G HA2 0.029 4.043 3.960 0.089 0.000 0.327 235 G HA3 0.029 4.043 3.960 0.089 0.000 0.327 235 G C 0.105 175.046 174.900 0.069 0.000 1.189 235 G CA -0.409 44.743 45.100 0.087 0.000 0.956 235 G HN 0.784 nan 8.290 nan 0.000 0.491 236 H N -0.442 118.654 119.070 0.043 0.000 2.486 236 H HA 0.063 4.672 4.556 0.089 0.000 0.287 236 H C -0.173 175.184 175.328 0.048 0.000 1.010 236 H CA 1.375 57.451 56.048 0.046 0.000 1.324 236 H CB 0.711 30.509 29.762 0.061 0.000 1.446 236 H HN 0.664 nan 8.280 nan 0.000 0.537 237 D N -1.745 118.704 120.400 0.080 0.000 2.664 237 D HA 0.012 4.705 4.640 0.089 0.000 0.292 237 D C 0.307 176.638 176.300 0.053 0.000 1.214 237 D CA -0.678 53.350 54.000 0.046 0.000 0.932 237 D CB -0.033 40.862 40.800 0.159 0.000 1.420 237 D HN 0.016 nan 8.370 nan 0.000 0.471 238 N N -1.118 117.573 118.700 -0.015 0.000 2.094 238 N HA -0.196 4.598 4.740 0.089 0.000 0.191 238 N C 1.335 176.777 175.510 -0.114 0.000 1.023 238 N CA 1.451 54.420 53.050 -0.135 0.000 0.857 238 N CB -0.264 38.027 38.487 -0.326 0.000 1.013 238 N HN 0.347 nan 8.380 nan 0.000 0.426 239 Y N 0.612 120.901 120.300 -0.018 0.000 2.181 239 Y HA -0.165 4.439 4.550 0.090 0.000 0.288 239 Y C 2.211 178.193 175.900 0.136 0.000 1.146 239 Y CA 1.089 59.163 58.100 -0.044 0.000 1.164 239 Y CB -0.278 38.008 38.460 -0.289 0.000 0.982 239 Y HN 0.079 nan 8.280 nan 0.000 0.515 240 D N -0.704 119.840 120.400 0.241 0.000 2.234 240 D HA -0.135 4.558 4.640 0.089 0.000 0.205 240 D C 2.070 178.458 176.300 0.146 0.000 0.962 240 D CA 0.597 54.711 54.000 0.190 0.000 0.855 240 D CB 0.011 40.925 40.800 0.191 0.000 0.951 240 D HN 0.145 nan 8.370 nan 0.000 0.500 241 Q N -0.043 119.829 119.800 0.120 0.000 2.050 241 Q HA -0.091 4.302 4.340 0.089 0.000 0.202 241 Q C 1.965 177.991 176.000 0.043 0.000 0.980 241 Q CA 1.126 56.980 55.803 0.085 0.000 0.840 241 Q CB -0.632 28.137 28.738 0.052 0.000 0.898 241 Q HN 0.352 nan 8.270 nan 0.000 0.424 242 L N -0.612 120.649 121.223 0.063 0.000 2.131 242 L HA -0.106 4.287 4.340 0.089 0.000 0.210 242 L C 2.070 178.951 176.870 0.019 0.000 1.092 242 L CA 1.248 56.096 54.840 0.014 0.000 0.759 242 L CB -0.442 41.630 42.059 0.023 0.000 0.903 242 L HN 0.147 nan 8.230 nan 0.000 0.435 243 V N -0.551 119.414 119.914 0.085 0.000 2.358 243 V HA -0.230 3.944 4.120 0.089 0.000 0.246 243 V C 2.707 178.790 176.094 -0.018 0.000 1.047 243 V CA 1.404 63.735 62.300 0.051 0.000 1.035 243 V CB -0.757 31.130 31.823 0.107 0.000 0.658 243 V HN 0.403 nan 8.190 nan 0.000 0.452 244 R N -0.004 120.509 120.500 0.021 0.000 2.096 244 R HA -0.005 4.388 4.340 0.089 0.000 0.235 244 R C 2.084 178.402 176.300 0.031 0.000 1.127 244 R CA 1.414 57.545 56.100 0.051 0.000 0.968 244 R CB -0.857 29.522 30.300 0.132 0.000 0.861 244 R HN 0.482 nan 8.270 nan 0.000 0.440 245 I N 0.409 120.879 120.570 -0.166 0.000 2.233 245 I HA -0.169 4.054 4.170 0.089 0.000 0.243 245 I C 2.377 178.442 176.117 -0.086 0.000 1.093 245 I CA 1.193 62.226 61.300 -0.446 0.000 1.380 245 I CB -0.475 37.230 38.000 -0.491 0.000 1.067 245 I HN 0.056 nan 8.210 nan 0.000 0.413 246 A N 0.801 123.625 122.820 0.007 0.000 1.972 246 A HA -0.203 4.171 4.320 0.089 0.000 0.219 246 A C 2.148 179.728 177.584 -0.006 0.000 1.169 246 A CA 1.436 53.523 52.037 0.082 0.000 0.635 246 A CB -0.477 18.537 19.000 0.023 0.000 0.810 246 A HN 0.335 nan 8.150 nan 0.000 0.446 247 K N -0.770 119.541 120.400 -0.148 0.000 2.574 247 K HA 0.097 4.470 4.320 0.089 0.000 0.193 247 K C 0.903 177.511 176.600 0.015 0.000 1.035 247 K CA 0.761 56.918 56.287 -0.216 0.000 0.982 247 K CB 0.073 32.415 32.500 -0.263 0.000 0.795 247 K HN 0.401 nan 8.250 nan 0.000 0.491 248 V N -0.498 119.463 119.914 0.078 0.000 3.102 248 V HA -0.023 4.150 4.120 0.089 0.000 0.225 248 V C 1.465 177.540 176.094 -0.033 0.000 1.301 248 V CA 0.158 62.506 62.300 0.080 0.000 1.308 248 V CB 0.088 32.073 31.823 0.270 0.000 1.129 248 V HN 0.133 nan 8.190 nan 0.000 0.502 249 L N 1.018 122.252 121.223 0.019 0.000 2.478 249 L HA 0.404 4.797 4.340 0.089 0.000 0.223 249 L C 1.122 178.076 176.870 0.140 0.000 1.140 249 L CA 1.026 55.867 54.840 0.001 0.000 0.842 249 L CB -0.828 41.124 42.059 -0.179 0.000 0.953 249 L HN 0.593 nan 8.230 nan 0.000 0.452 250 G N 0.162 109.058 108.800 0.160 0.000 2.712 250 G HA2 -0.246 3.768 3.960 0.089 0.000 0.686 250 G HA3 -0.246 3.768 3.960 0.089 0.000 0.686 250 G C 0.519 175.528 174.900 0.182 0.000 1.321 250 G CA -0.141 45.065 45.100 0.177 0.000 0.813 250 G HN 0.188 nan 8.290 nan 0.000 0.599 251 T N -1.930 112.689 114.554 0.109 0.000 3.009 251 T HA 0.150 4.553 4.350 0.089 0.000 0.258 251 T C 1.821 176.478 174.700 -0.071 0.000 1.063 251 T CA 1.614 63.682 62.100 -0.053 0.000 1.139 251 T CB 0.062 68.971 68.868 0.070 0.000 0.890 251 T HN 0.704 nan 8.240 nan 0.000 0.471 252 E N 2.007 122.261 120.200 0.089 0.000 2.070 252 E HA -0.178 4.226 4.350 0.089 0.000 0.197 252 E C 1.695 178.333 176.600 0.064 0.000 1.004 252 E CA 1.667 58.142 56.400 0.125 0.000 0.805 252 E CB -0.513 29.250 29.700 0.106 0.000 0.744 252 E HN 0.416 nan 8.360 nan 0.000 0.451 253 D N -0.556 119.880 120.400 0.061 0.000 2.219 253 D HA -0.114 4.579 4.640 0.089 0.000 0.205 253 D C 1.781 177.981 176.300 -0.167 0.000 0.970 253 D CA 0.452 54.503 54.000 0.086 0.000 0.851 253 D CB -0.161 40.815 40.800 0.293 0.000 0.943 253 D HN 0.193 nan 8.370 nan 0.000 0.488 254 L N -0.250 120.601 121.223 -0.620 0.000 2.072 254 L HA -0.122 4.272 4.340 0.089 0.000 0.205 254 L C 1.803 178.381 176.870 -0.487 0.000 1.079 254 L CA 1.594 55.791 54.840 -1.073 0.000 0.752 254 L CB -0.870 40.412 42.059 -1.295 0.000 0.906 254 L HN -0.048 nan 8.230 nan 0.000 0.436 255 Y N 0.266 120.446 120.300 -0.201 0.000 2.274 255 Y HA -0.176 4.427 4.550 0.089 0.000 0.290 255 Y C 2.431 178.293 175.900 -0.064 0.000 1.145 255 Y CA 1.308 59.339 58.100 -0.116 0.000 1.203 255 Y CB -0.708 37.704 38.460 -0.080 0.000 0.984 255 Y HN 0.301 nan 8.280 nan 0.000 0.533 256 D N -1.562 118.896 120.400 0.098 0.000 2.144 256 D HA -0.191 4.503 4.640 0.089 0.000 0.200 256 D C 1.955 178.319 176.300 0.108 0.000 0.978 256 D CA 0.994 55.045 54.000 0.085 0.000 0.833 256 D CB -0.565 40.284 40.800 0.081 0.000 0.961 256 D HN 0.322 nan 8.370 nan 0.000 0.470 257 Y N 2.424 122.701 120.300 -0.039 0.000 2.114 257 Y HA -0.161 4.445 4.550 0.094 0.000 0.284 257 Y C 2.213 178.145 175.900 0.054 0.000 1.143 257 Y CA 1.253 59.365 58.100 0.019 0.000 1.135 257 Y CB -0.716 37.724 38.460 -0.035 0.000 0.980 257 Y HN 0.010 nan 8.280 nan 0.000 0.499 258 I N -1.969 118.524 120.570 -0.130 0.000 2.361 258 I HA -0.224 3.999 4.170 0.089 0.000 0.251 258 I C 1.542 177.607 176.117 -0.087 0.000 1.133 258 I CA 2.087 63.261 61.300 -0.210 0.000 1.413 258 I CB -0.571 37.348 38.000 -0.135 0.000 1.073 258 I HN 0.084 nan 8.210 nan 0.000 0.424 259 D N 1.660 122.044 120.400 -0.027 0.000 2.123 259 D HA -0.149 4.545 4.640 0.089 0.000 0.200 259 D C 2.123 178.387 176.300 -0.060 0.000 0.976 259 D CA 1.216 55.203 54.000 -0.022 0.000 0.831 259 D CB -0.175 40.624 40.800 -0.001 0.000 0.974 259 D HN 0.460 nan 8.370 nan 0.000 0.469 260 K N 0.008 120.351 120.400 -0.095 0.000 2.032 260 K HA -0.176 4.198 4.320 0.089 0.000 0.209 260 K C 1.089 177.486 176.600 -0.338 0.000 1.048 260 K CA 1.198 57.347 56.287 -0.230 0.000 0.927 260 K CB -0.101 32.212 32.500 -0.310 0.000 0.712 260 K HN 0.170 nan 8.250 nan 0.000 0.441 261 Y N 0.586 120.789 120.300 -0.162 0.000 2.493 261 Y HA 0.156 4.758 4.550 0.087 0.000 0.275 261 Y C -0.075 175.777 175.900 -0.081 0.000 1.183 261 Y CA -0.318 57.684 58.100 -0.163 0.000 1.258 261 Y CB -0.186 38.027 38.460 -0.411 0.000 1.108 261 Y HN 0.201 nan 8.280 nan 0.000 0.521 262 N N 1.533 120.252 118.700 0.031 0.000 2.650 262 N HA -0.229 4.565 4.740 0.089 0.000 0.272 262 N C -1.099 174.447 175.510 0.060 0.000 1.058 262 N CA 0.308 53.380 53.050 0.037 0.000 0.765 262 N CB -1.035 37.480 38.487 0.047 0.000 0.902 262 N HN 0.395 nan 8.380 nan 0.000 0.551 263 I N 0.751 121.333 120.570 0.021 0.000 2.331 263 I HA 0.098 4.322 4.170 0.089 0.000 0.292 263 I C 0.964 177.103 176.117 0.038 0.000 0.998 263 I CA -0.634 60.685 61.300 0.031 0.000 1.267 263 I CB 1.290 39.258 38.000 -0.053 0.000 1.386 263 I HN 0.304 nan 8.210 nan 0.000 0.476 264 E N 7.882 128.119 120.200 0.063 0.000 1.985 264 E HA 0.107 4.510 4.350 0.089 0.000 0.268 264 E C -0.636 176.024 176.600 0.101 0.000 1.219 264 E CA -0.591 55.851 56.400 0.071 0.000 0.942 264 E CB 0.335 30.076 29.700 0.068 0.000 1.045 264 E HN 0.450 nan 8.360 nan 0.000 0.413 265 L N 2.538 123.826 121.223 0.108 0.000 2.418 265 L HA 0.304 4.698 4.340 0.089 0.000 0.274 265 L C 0.513 177.524 176.870 0.234 0.000 1.135 265 L CA -0.541 54.408 54.840 0.182 0.000 0.870 265 L CB 0.581 42.733 42.059 0.155 0.000 1.154 265 L HN 0.321 nan 8.230 nan 0.000 0.462 266 D N 4.627 125.231 120.400 0.341 0.000 2.423 266 D HA 0.072 4.766 4.640 0.089 0.000 0.238 266 D C -1.610 174.815 176.300 0.209 0.000 1.142 266 D CA -1.229 52.923 54.000 0.253 0.000 0.884 266 D CB 1.741 42.710 40.800 0.282 0.000 1.199 266 D HN 0.417 nan 8.370 nan 0.000 0.438 267 P HA -0.131 nan 4.420 nan 0.000 0.216 267 P C -0.014 177.304 177.300 0.030 0.000 1.154 267 P CA 1.277 64.411 63.100 0.056 0.000 0.865 267 P CB 0.134 31.838 31.700 0.007 0.000 0.789 268 R N -1.382 119.065 120.500 -0.088 0.000 2.878 268 R HA 0.269 4.663 4.340 0.089 0.000 0.239 268 R C 0.286 176.498 176.300 -0.145 0.000 1.515 268 R CA 0.352 56.286 56.100 -0.277 0.000 1.210 268 R CB -0.833 28.959 30.300 -0.847 0.000 1.209 268 R HN 0.330 nan 8.270 nan 0.000 0.610 269 F N -0.853 119.165 119.950 0.114 0.000 1.660 269 F HA -0.212 4.370 4.527 0.092 0.000 0.330 269 F C 1.431 177.314 175.800 0.137 0.000 1.169 269 F CA -0.175 57.923 58.000 0.163 0.000 1.240 269 F CB -0.306 38.804 39.000 0.184 0.000 1.856 269 F HN 0.357 nan 8.300 nan 0.000 0.202 270 N N 1.039 119.940 118.700 0.335 0.000 2.182 270 N HA -0.273 4.520 4.740 0.089 0.000 0.192 270 N C 0.645 176.262 175.510 0.179 0.000 1.007 270 N CA 2.479 55.659 53.050 0.218 0.000 0.873 270 N CB -0.560 38.009 38.487 0.137 0.000 0.998 270 N HN 0.514 nan 8.380 nan 0.000 0.436 271 D N -1.249 119.248 120.400 0.162 0.000 2.474 271 D HA 0.147 4.841 4.640 0.089 0.000 0.213 271 D C 1.559 177.944 176.300 0.142 0.000 1.120 271 D CA -0.125 53.949 54.000 0.123 0.000 0.836 271 D CB 0.211 41.055 40.800 0.074 0.000 1.019 271 D HN 0.479 nan 8.370 nan 0.000 0.507 272 I N -1.653 119.034 120.570 0.195 0.000 2.703 272 I HA -0.011 4.212 4.170 0.089 0.000 0.259 272 I C 1.029 177.285 176.117 0.231 0.000 1.151 272 I CA 0.267 61.688 61.300 0.202 0.000 1.470 272 I CB 0.032 38.161 38.000 0.216 0.000 1.112 272 I HN -0.085 nan 8.210 nan 0.000 0.437 273 L N 1.950 123.322 121.223 0.249 0.000 2.109 273 L HA 0.156 4.550 4.340 0.089 0.000 0.207 273 L C 1.935 178.964 176.870 0.265 0.000 1.086 273 L CA 1.805 56.769 54.840 0.207 0.000 0.760 273 L CB -2.245 39.857 42.059 0.071 0.000 0.910 273 L HN 0.656 nan 8.230 nan 0.000 0.437 274 G N 0.377 109.304 108.800 0.212 0.000 2.583 274 G HA2 -0.369 3.644 3.960 0.089 0.000 0.292 274 G HA3 -0.369 3.644 3.960 0.089 0.000 0.292 274 G C 0.305 175.252 174.900 0.080 0.000 1.203 274 G CA 0.521 45.692 45.100 0.118 0.000 0.987 274 G HN 0.458 nan 8.290 nan 0.000 0.554 275 R N 0.196 120.603 120.500 -0.154 0.000 2.502 275 R HA 0.595 4.988 4.340 0.089 0.000 0.298 275 R C -1.123 174.886 176.300 -0.485 0.000 1.018 275 R CA -0.666 55.342 56.100 -0.152 0.000 0.899 275 R CB 0.811 31.059 30.300 -0.085 0.000 1.181 275 R HN 0.755 nan 8.270 nan 0.000 0.444 276 H N 1.311 120.418 119.070 0.061 0.000 2.806 276 H HA 0.269 4.877 4.556 0.087 0.000 0.367 276 H C -0.368 174.984 175.328 0.041 0.000 1.136 276 H CA -0.643 55.432 56.048 0.045 0.000 1.178 276 H CB 2.247 32.037 29.762 0.046 0.000 1.718 276 H HN 0.769 nan 8.280 nan 0.000 0.540 277 S N 2.090 117.863 115.700 0.121 0.000 2.645 277 S HA 0.265 4.788 4.470 0.089 0.000 0.266 277 S C 0.473 175.117 174.600 0.073 0.000 1.258 277 S CA -0.942 57.302 58.200 0.074 0.000 0.990 277 S CB 1.653 64.876 63.200 0.037 0.000 0.967 277 S HN 0.632 nan 8.310 nan 0.000 0.556 278 R N 1.073 121.596 120.500 0.039 0.000 2.248 278 R HA 0.203 4.597 4.340 0.089 0.000 0.328 278 R C -0.571 175.697 176.300 -0.054 0.000 1.067 278 R CA -0.487 55.613 56.100 -0.001 0.000 0.924 278 R CB 0.276 30.576 30.300 0.000 0.000 1.013 278 R HN 0.478 nan 8.270 nan 0.000 0.454 279 K N 3.473 123.815 120.400 -0.097 0.000 2.118 279 K HA 0.234 4.608 4.320 0.089 0.000 0.264 279 K C -0.122 176.335 176.600 -0.238 0.000 1.000 279 K CA -0.749 55.465 56.287 -0.121 0.000 0.929 279 K CB 0.761 33.220 32.500 -0.068 0.000 1.021 279 K HN 0.423 nan 8.250 nan 0.000 0.463 280 R N 0.449 120.854 120.500 -0.158 0.000 2.441 280 R HA 0.131 4.524 4.340 0.089 0.000 0.284 280 R C 0.872 177.142 176.300 -0.050 0.000 1.070 280 R CA 0.009 56.028 56.100 -0.135 0.000 1.047 280 R CB 0.037 30.321 30.300 -0.027 0.000 1.016 280 R HN 0.715 nan 8.270 nan 0.000 0.477 281 W N 0.954 122.342 121.300 0.146 0.000 2.374 281 W HA -0.139 4.542 4.660 0.036 0.000 0.288 281 W C 1.321 177.935 176.519 0.159 0.000 1.218 281 W CA 0.611 58.066 57.345 0.184 0.000 1.245 281 W CB 0.112 29.675 29.460 0.172 0.000 1.126 281 W HN 0.642 nan 8.180 nan 0.000 0.545 282 E N 0.166 120.557 120.200 0.318 0.000 2.331 282 E HA -0.210 4.194 4.350 0.089 0.000 0.199 282 E C 1.883 178.545 176.600 0.103 0.000 1.008 282 E CA 0.959 57.478 56.400 0.198 0.000 0.843 282 E CB -0.300 29.479 29.700 0.132 0.000 0.761 282 E HN 0.237 nan 8.360 nan 0.000 0.507 283 R N -0.198 120.327 120.500 0.041 0.000 2.096 283 R HA -0.101 4.293 4.340 0.089 0.000 0.235 283 R C 0.921 177.079 176.300 -0.237 0.000 1.127 283 R CA 1.109 57.121 56.100 -0.148 0.000 0.968 283 R CB -0.131 29.983 30.300 -0.310 0.000 0.861 283 R HN 0.202 nan 8.270 nan 0.000 0.440 284 F N 0.282 120.136 119.950 -0.160 0.000 2.773 284 F HA 0.134 4.709 4.527 0.080 0.000 0.304 284 F C 0.078 175.767 175.800 -0.184 0.000 1.129 284 F CA -0.294 57.552 58.000 -0.256 0.000 1.378 284 F CB 0.638 39.213 39.000 -0.708 0.000 1.095 284 F HN -0.236 nan 8.300 nan 0.000 0.565 285 V N 1.578 121.534 119.914 0.069 0.000 2.385 285 V HA 0.223 4.397 4.120 0.089 0.000 0.269 285 V C -0.141 175.965 176.094 0.020 0.000 1.043 285 V CA -0.569 61.758 62.300 0.044 0.000 0.906 285 V CB -0.445 31.451 31.823 0.122 0.000 0.995 285 V HN 0.322 nan 8.190 nan 0.000 0.467 286 H N 1.592 120.733 119.070 0.119 0.000 3.024 286 H HA 0.510 5.121 4.556 0.091 0.000 0.305 286 H C 1.300 176.688 175.328 0.099 0.000 1.506 286 H CA -0.296 55.802 56.048 0.083 0.000 1.324 286 H CB 0.585 30.384 29.762 0.062 0.000 1.925 286 H HN 0.331 nan 8.280 nan 0.000 0.661 287 S N -1.538 114.342 115.700 0.299 0.000 2.474 287 S HA -0.203 4.321 4.470 0.089 0.000 0.235 287 S C 1.444 176.201 174.600 0.261 0.000 0.997 287 S CA 1.387 59.716 58.200 0.214 0.000 0.949 287 S CB -0.410 62.878 63.200 0.147 0.000 0.766 287 S HN 0.735 nan 8.310 nan 0.000 0.517 288 E N 2.296 122.764 120.200 0.447 0.000 2.318 288 E HA -0.028 4.375 4.350 0.089 0.000 0.193 288 E C 1.582 178.345 176.600 0.273 0.000 0.998 288 E CA 0.949 57.569 56.400 0.365 0.000 0.859 288 E CB -0.096 29.853 29.700 0.414 0.000 0.812 288 E HN 0.957 nan 8.360 nan 0.000 0.492 289 N N -0.521 118.193 118.700 0.025 0.000 2.159 289 N HA -0.077 4.717 4.740 0.089 0.000 0.217 289 N C 1.495 176.926 175.510 -0.132 0.000 1.223 289 N CA 0.116 53.094 53.050 -0.119 0.000 0.896 289 N CB 0.090 38.474 38.487 -0.172 0.000 1.064 289 N HN -0.047 nan 8.380 nan 0.000 0.518 290 Q N 2.256 122.056 119.800 -0.001 0.000 2.234 290 Q HA -0.244 4.150 4.340 0.089 0.000 0.206 290 Q C 1.501 177.531 176.000 0.051 0.000 0.980 290 Q CA 2.159 57.983 55.803 0.034 0.000 0.869 290 Q CB -1.182 27.602 28.738 0.076 0.000 0.912 290 Q HN 0.806 nan 8.270 nan 0.000 0.436 291 H N -0.958 118.122 119.070 0.016 0.000 2.524 291 H HA 0.148 4.758 4.556 0.091 0.000 0.282 291 H C 1.161 176.500 175.328 0.018 0.000 1.016 291 H CA 0.934 56.995 56.048 0.022 0.000 1.270 291 H CB -0.036 29.744 29.762 0.029 0.000 1.394 291 H HN 0.284 nan 8.280 nan 0.000 0.568 292 L N 0.857 121.855 121.223 -0.376 0.000 2.640 292 L HA 0.288 4.682 4.340 0.089 0.000 0.230 292 L C -0.296 176.470 176.870 -0.175 0.000 1.123 292 L CA -0.402 54.278 54.840 -0.266 0.000 0.900 292 L CB 0.710 42.549 42.059 -0.367 0.000 1.146 292 L HN 0.097 nan 8.230 nan 0.000 0.484 293 V N -0.479 119.358 119.914 -0.129 0.000 2.850 293 V HA 0.724 4.897 4.120 0.089 0.000 0.315 293 V C 0.074 176.155 176.094 -0.021 0.000 1.064 293 V CA -0.402 61.837 62.300 -0.101 0.000 0.979 293 V CB 1.912 33.710 31.823 -0.042 0.000 1.039 293 V HN 0.378 nan 8.190 nan 0.000 0.452 294 S N 1.764 117.454 115.700 -0.016 0.000 2.611 294 S HA 0.453 4.977 4.470 0.089 0.000 0.270 294 S C -2.545 172.069 174.600 0.023 0.000 1.131 294 S CA -0.772 57.444 58.200 0.027 0.000 0.826 294 S CB 1.743 64.978 63.200 0.057 0.000 1.095 294 S HN 0.397 nan 8.310 nan 0.000 0.461 295 P HA -0.149 nan 4.420 nan 0.000 0.216 295 P C 1.230 178.565 177.300 0.058 0.000 1.150 295 P CA 1.680 64.812 63.100 0.054 0.000 0.837 295 P CB -0.120 31.615 31.700 0.058 0.000 0.786 296 E N 0.696 120.948 120.200 0.086 0.000 2.106 296 E HA -0.117 4.286 4.350 0.089 0.000 0.192 296 E C 2.136 178.745 176.600 0.014 0.000 0.984 296 E CA 1.374 57.876 56.400 0.171 0.000 0.806 296 E CB -1.405 28.430 29.700 0.224 0.000 0.750 296 E HN 0.188 nan 8.360 nan 0.000 0.458 297 A N 2.111 124.850 122.820 -0.136 0.000 1.902 297 A HA -0.093 4.281 4.320 0.089 0.000 0.217 297 A C 2.495 179.778 177.584 -0.501 0.000 1.181 297 A CA 1.273 52.968 52.037 -0.569 0.000 0.623 297 A CB -0.756 17.981 19.000 -0.439 0.000 0.818 297 A HN 0.206 nan 8.150 nan 0.000 0.443 298 L N -0.811 120.238 121.223 -0.290 0.000 2.056 298 L HA -0.175 4.218 4.340 0.089 0.000 0.207 298 L C 2.433 179.167 176.870 -0.226 0.000 1.078 298 L CA 1.796 56.470 54.840 -0.276 0.000 0.749 298 L CB -0.665 41.388 42.059 -0.009 0.000 0.901 298 L HN 0.447 nan 8.230 nan 0.000 0.433 299 D N -0.059 120.309 120.400 -0.052 0.000 2.117 299 D HA -0.257 4.436 4.640 0.089 0.000 0.197 299 D C 2.002 178.299 176.300 -0.005 0.000 0.987 299 D CA 1.067 55.109 54.000 0.069 0.000 0.829 299 D CB -0.013 40.915 40.800 0.214 0.000 0.961 299 D HN 0.174 nan 8.370 nan 0.000 0.460 300 F N 0.745 120.408 119.950 -0.479 0.000 2.075 300 F HA -0.079 4.493 4.527 0.076 0.000 0.297 300 F C 1.962 177.417 175.800 -0.575 0.000 1.113 300 F CA 0.969 58.460 58.000 -0.848 0.000 1.218 300 F CB -0.999 37.232 39.000 -1.282 0.000 0.984 300 F HN 0.091 nan 8.300 nan 0.000 0.472 301 L N 0.853 121.570 121.223 -0.843 0.000 2.079 301 L HA -0.213 4.181 4.340 0.089 0.000 0.210 301 L C 1.890 178.317 176.870 -0.738 0.000 1.081 301 L CA 2.358 56.596 54.840 -1.003 0.000 0.752 301 L CB -1.297 40.044 42.059 -1.197 0.000 0.896 301 L HN 0.249 nan 8.230 nan 0.000 0.433 302 D N -0.877 119.239 120.400 -0.474 0.000 2.178 302 D HA -0.178 4.515 4.640 0.089 0.000 0.202 302 D C 1.961 178.229 176.300 -0.053 0.000 0.974 302 D CA 1.190 55.161 54.000 -0.047 0.000 0.841 302 D CB 0.094 40.993 40.800 0.165 0.000 0.953 302 D HN 0.351 nan 8.370 nan 0.000 0.478 303 K N -0.710 119.609 120.400 -0.134 0.000 2.400 303 K HA 0.117 4.491 4.320 0.089 0.000 0.194 303 K C 1.719 178.234 176.600 -0.142 0.000 1.033 303 K CA 0.135 56.385 56.287 -0.061 0.000 1.021 303 K CB 0.467 32.996 32.500 0.048 0.000 0.808 303 K HN 0.226 nan 8.250 nan 0.000 0.505 304 L N 0.343 121.360 121.223 -0.343 0.000 2.200 304 L HA 0.055 4.449 4.340 0.089 0.000 0.200 304 L C 0.850 177.546 176.870 -0.290 0.000 1.072 304 L CA 0.385 55.003 54.840 -0.370 0.000 0.787 304 L CB 0.061 41.727 42.059 -0.655 0.000 0.957 304 L HN 0.073 nan 8.230 nan 0.000 0.459 305 L N 2.061 123.056 121.223 -0.381 0.000 2.384 305 L HA 0.184 4.577 4.340 0.089 0.000 0.258 305 L C -0.257 176.593 176.870 -0.032 0.000 1.266 305 L CA 0.177 54.746 54.840 -0.451 0.000 1.162 305 L CB -0.476 41.292 42.059 -0.485 0.000 1.375 305 L HN 0.175 nan 8.230 nan 0.000 0.420 306 R N 0.541 121.147 120.500 0.177 0.000 2.513 306 R HA 0.244 4.638 4.340 0.089 0.000 0.301 306 R C 0.050 176.418 176.300 0.112 0.000 0.968 306 R CA -0.792 55.382 56.100 0.122 0.000 0.872 306 R CB 1.624 31.970 30.300 0.076 0.000 1.177 306 R HN 0.151 nan 8.270 nan 0.000 0.444 307 Y N 0.512 120.795 120.300 -0.029 0.000 2.069 307 Y HA -0.275 4.330 4.550 0.091 0.000 0.278 307 Y C 1.211 176.554 175.900 -0.927 0.000 1.175 307 Y CA 1.534 59.343 58.100 -0.485 0.000 1.134 307 Y CB -0.156 38.048 38.460 -0.428 0.000 0.965 307 Y HN 0.528 nan 8.280 nan 0.000 0.498 308 D N 0.250 120.409 120.400 -0.401 0.000 2.346 308 D HA -0.067 4.626 4.640 0.089 0.000 0.260 308 D C 1.398 177.656 176.300 -0.069 0.000 1.252 308 D CA 0.093 53.934 54.000 -0.265 0.000 0.895 308 D CB 0.097 40.937 40.800 0.067 0.000 1.097 308 D HN 0.443 nan 8.370 nan 0.000 0.489 309 H N 3.009 122.023 119.070 -0.092 0.000 2.422 309 H HA -0.156 4.453 4.556 0.089 0.000 0.298 309 H C 0.899 176.276 175.328 0.082 0.000 1.098 309 H CA 1.094 57.149 56.048 0.012 0.000 1.315 309 H CB -0.092 29.685 29.762 0.026 0.000 1.382 309 H HN 0.550 nan 8.280 nan 0.000 0.523 310 Q N 0.606 120.301 119.800 -0.175 0.000 2.369 310 Q HA -0.007 4.387 4.340 0.089 0.000 0.206 310 Q C 2.023 178.037 176.000 0.024 0.000 0.963 310 Q CA 1.112 56.883 55.803 -0.054 0.000 0.894 310 Q CB 0.291 28.992 28.738 -0.062 0.000 0.965 310 Q HN 0.463 nan 8.270 nan 0.000 0.475 311 S N 0.097 115.818 115.700 0.035 0.000 2.458 311 S HA 0.054 4.577 4.470 0.089 0.000 0.223 311 S C 0.510 175.147 174.600 0.062 0.000 1.019 311 S CA 0.018 58.248 58.200 0.051 0.000 0.937 311 S CB 0.169 63.401 63.200 0.053 0.000 0.788 311 S HN 0.216 nan 8.310 nan 0.000 0.511 312 R N 1.429 121.974 120.500 0.075 0.000 2.679 312 R HA 0.199 4.592 4.340 0.089 0.000 0.268 312 R C -0.164 176.183 176.300 0.079 0.000 1.044 312 R CA 0.092 56.237 56.100 0.075 0.000 1.105 312 R CB 0.066 30.430 30.300 0.106 0.000 0.989 312 R HN 0.263 nan 8.270 nan 0.000 0.447 313 L N 2.105 123.372 121.223 0.073 0.000 2.485 313 L HA 0.071 4.465 4.340 0.089 0.000 0.275 313 L C 1.006 177.948 176.870 0.120 0.000 1.207 313 L CA -0.025 54.882 54.840 0.112 0.000 0.855 313 L CB 0.265 42.426 42.059 0.169 0.000 1.114 313 L HN 0.780 nan 8.230 nan 0.000 0.485 314 T N -0.694 113.931 114.554 0.118 0.000 2.816 314 T HA 0.368 4.771 4.350 0.089 0.000 0.282 314 T C 1.184 175.974 174.700 0.150 0.000 0.993 314 T CA -0.244 61.931 62.100 0.124 0.000 0.994 314 T CB 1.513 70.421 68.868 0.068 0.000 1.025 314 T HN 0.636 nan 8.240 nan 0.000 0.529 315 A N 1.022 123.945 122.820 0.172 0.000 1.892 315 A HA -0.135 4.238 4.320 0.089 0.000 0.218 315 A C 2.415 180.038 177.584 0.064 0.000 1.188 315 A CA 2.103 54.210 52.037 0.117 0.000 0.631 315 A CB -0.975 18.071 19.000 0.077 0.000 0.822 315 A HN 0.859 nan 8.150 nan 0.000 0.447 316 R N 0.946 121.489 120.500 0.072 0.000 2.081 316 R HA -0.161 4.233 4.340 0.089 0.000 0.235 316 R C 2.051 178.391 176.300 0.066 0.000 1.131 316 R CA 2.182 58.308 56.100 0.044 0.000 0.960 316 R CB -0.565 29.769 30.300 0.056 0.000 0.856 316 R HN 0.788 nan 8.270 nan 0.000 0.436 317 E N -0.794 119.464 120.200 0.098 0.000 2.358 317 E HA -0.019 4.384 4.350 0.089 0.000 0.195 317 E C 1.626 178.355 176.600 0.215 0.000 1.010 317 E CA 0.817 57.296 56.400 0.132 0.000 0.856 317 E CB -0.126 29.645 29.700 0.119 0.000 0.795 317 E HN 0.358 nan 8.360 nan 0.000 0.504 318 A N 1.761 124.731 122.820 0.249 0.000 1.929 318 A HA -0.031 4.343 4.320 0.089 0.000 0.216 318 A C 2.225 179.981 177.584 0.287 0.000 1.176 318 A CA 1.110 53.399 52.037 0.421 0.000 0.628 318 A CB -0.463 18.849 19.000 0.521 0.000 0.816 318 A HN 0.205 nan 8.150 nan 0.000 0.444 319 M N -0.608 119.046 119.600 0.090 0.000 2.460 319 M HA -0.085 4.449 4.480 0.089 0.000 0.263 319 M C 1.196 177.644 176.300 0.247 0.000 1.071 319 M CA 1.059 56.339 55.300 -0.032 0.000 1.096 319 M CB -0.154 32.290 32.600 -0.261 0.000 1.408 319 M HN 0.428 nan 8.290 nan 0.000 0.463 320 E N -1.075 119.258 120.200 0.221 0.000 2.474 320 E HA 0.018 4.421 4.350 0.089 0.000 0.195 320 E C 0.410 177.132 176.600 0.203 0.000 1.039 320 E CA -0.148 56.368 56.400 0.194 0.000 0.881 320 E CB 0.196 29.972 29.700 0.126 0.000 0.970 320 E HN 0.352 nan 8.360 nan 0.000 0.486 321 H N 1.010 120.178 119.070 0.165 0.000 2.732 321 H HA 0.038 4.636 4.556 0.071 0.000 0.351 321 H C -1.772 173.585 175.328 0.048 0.000 1.090 321 H CA -1.675 54.412 56.048 0.064 0.000 1.431 321 H CB 1.390 31.095 29.762 -0.096 0.000 1.447 321 H HN -0.155 nan 8.280 nan 0.000 0.582 322 P HA -0.188 nan 4.420 nan 0.000 0.220 322 P C 1.083 178.455 177.300 0.121 0.000 1.144 322 P CA 1.025 64.126 63.100 0.001 0.000 0.800 322 P CB -0.239 31.383 31.700 -0.130 0.000 0.772 323 Y N -0.590 119.724 120.300 0.023 0.000 2.315 323 Y HA -0.163 4.444 4.550 0.095 0.000 0.288 323 Y C 1.305 176.908 175.900 -0.494 0.000 1.154 323 Y CA 1.445 59.337 58.100 -0.347 0.000 1.229 323 Y CB -0.762 37.219 38.460 -0.798 0.000 0.980 323 Y HN -0.110 nan 8.280 nan 0.000 0.540 324 F N -2.047 117.827 119.950 -0.126 0.000 2.664 324 F HA 0.109 4.693 4.527 0.095 0.000 0.303 324 F C 1.663 177.345 175.800 -0.196 0.000 1.092 324 F CA -0.609 57.225 58.000 -0.277 0.000 1.305 324 F CB -0.978 37.916 39.000 -0.176 0.000 1.054 324 F HN 0.040 nan 8.300 nan 0.000 0.565 325 Y N 1.175 121.446 120.300 -0.048 0.000 2.128 325 Y HA -0.324 4.281 4.550 0.091 0.000 0.284 325 Y C 2.713 178.577 175.900 -0.059 0.000 1.154 325 Y CA 2.267 60.340 58.100 -0.045 0.000 1.149 325 Y CB -0.865 37.574 38.460 -0.034 0.000 0.976 325 Y HN 0.133 nan 8.280 nan 0.000 0.505 326 T N -0.306 114.127 114.554 -0.202 0.000 2.833 326 T HA -0.064 4.339 4.350 0.089 0.000 0.269 326 T C 0.552 175.193 174.700 -0.098 0.000 1.054 326 T CA 0.798 62.772 62.100 -0.210 0.000 1.135 326 T CB -0.956 67.897 68.868 -0.025 0.000 0.869 326 T HN 0.002 nan 8.240 nan 0.000 0.466 327 V N 3.891 123.708 119.914 -0.161 0.000 2.475 327 V HA 0.008 4.182 4.120 0.089 0.000 0.292 327 V C 1.844 177.836 176.094 -0.170 0.000 1.003 327 V CA 0.237 62.418 62.300 -0.197 0.000 1.120 327 V CB -0.142 31.422 31.823 -0.431 0.000 0.937 327 V HN 0.474 nan 8.190 nan 0.000 0.476 328 V N 3.763 123.695 119.914 0.030 0.000 1.413 328 V HA -0.483 3.691 4.120 0.089 0.000 0.120 328 V C 1.557 177.598 176.094 -0.088 0.000 1.117 328 V CA 2.968 65.267 62.300 -0.002 0.000 2.647 328 V CB -1.525 30.337 31.823 0.065 0.000 0.775 328 V HN 1.308 nan 8.190 nan 0.000 0.416 329 K N -0.730 119.595 120.400 -0.124 0.000 3.218 329 K HA -0.263 4.111 4.320 0.089 0.000 0.276 329 K C 0.235 176.810 176.600 -0.042 0.000 1.173 329 K CA 1.068 57.296 56.287 -0.098 0.000 0.812 329 K CB -2.084 30.344 32.500 -0.119 0.000 1.275 329 K HN 0.663 nan 8.250 nan 0.000 0.504 330 D N 1.021 121.409 120.400 -0.020 0.000 2.367 330 D HA 0.024 4.718 4.640 0.089 0.000 0.207 330 D C 0.530 176.835 176.300 0.008 0.000 1.034 330 D CA 0.792 54.789 54.000 -0.004 0.000 0.861 330 D CB 0.268 41.070 40.800 0.004 0.000 0.943 330 D HN 0.407 nan 8.370 nan 0.000 0.515 331 Q N -1.599 118.211 119.800 0.017 0.000 2.422 331 Q HA -0.235 4.158 4.340 0.089 0.000 0.245 331 Q C -0.162 175.850 176.000 0.020 0.000 0.922 331 Q CA 0.860 56.679 55.803 0.027 0.000 1.192 331 Q CB -1.596 27.157 28.738 0.025 0.000 1.641 331 Q HN 0.380 nan 8.270 nan 0.000 0.552 332 A N 0.000 122.832 122.820 0.020 0.000 2.254 332 A HA 0.000 4.374 4.320 0.089 0.000 0.244 332 A CA 0.000 52.045 52.037 0.014 0.000 0.836 332 A CB 0.000 19.004 19.000 0.007 0.000 0.831 332 A HN 0.000 nan 8.150 nan 0.000 0.486