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 3csh_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIYTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.241 177.300 -0.098 0.000 1.155 1 P CA 0.000 63.074 63.100 -0.044 0.000 0.800 1 P CB 0.000 31.715 31.700 0.024 0.000 0.726 2 P HA 0.072 nan 4.420 nan 0.000 0.235 2 P C -0.462 176.644 177.300 -0.323 0.000 1.177 2 P CA 0.856 63.770 63.100 -0.310 0.000 0.785 2 P CB 0.221 31.649 31.700 -0.453 0.000 0.885 3 Y N 0.021 120.290 120.300 -0.053 0.000 2.342 3 Y HA 0.511 5.065 4.550 0.007 0.000 0.334 3 Y C 0.617 176.417 175.900 -0.167 0.000 1.067 3 Y CA -0.773 57.209 58.100 -0.196 0.000 1.128 3 Y CB 1.326 39.790 38.460 0.006 0.000 1.200 3 Y HN -0.321 nan 8.280 nan 0.000 0.464 4 T N 2.977 117.381 114.554 -0.249 0.000 2.879 4 T HA 0.478 4.832 4.350 0.006 0.000 0.290 4 T C -0.959 173.641 174.700 -0.167 0.000 0.993 4 T CA -0.661 61.377 62.100 -0.103 0.000 0.975 4 T CB 1.253 70.058 68.868 -0.106 0.000 0.981 4 T HN 0.273 nan 8.240 nan 0.000 0.439 5 V N 3.960 123.956 119.914 0.136 0.000 2.370 5 V HA 0.422 4.545 4.120 0.006 0.000 0.279 5 V C -0.136 176.044 176.094 0.143 0.000 1.029 5 V CA -0.632 61.783 62.300 0.192 0.000 0.870 5 V CB 1.482 33.468 31.823 0.271 0.000 0.984 5 V HN 0.714 nan 8.190 nan 0.000 0.451 6 V N 6.495 126.464 119.914 0.092 0.000 2.334 6 V HA 0.569 4.692 4.120 0.006 0.000 0.281 6 V C -0.770 175.385 176.094 0.102 0.000 1.016 6 V CA -0.481 61.862 62.300 0.071 0.000 0.832 6 V CB 0.939 32.780 31.823 0.030 0.000 0.999 6 V HN 0.764 nan 8.190 nan 0.000 0.439 7 Y N 4.255 124.473 120.300 -0.137 0.000 2.656 7 Y HA 0.621 5.174 4.550 0.005 0.000 0.334 7 Y C -0.602 175.126 175.900 -0.287 0.000 1.179 7 Y CA -2.137 55.808 58.100 -0.257 0.000 1.050 7 Y CB 1.471 39.894 38.460 -0.062 0.000 1.308 7 Y HN 0.489 nan 8.280 nan 0.000 0.456 8 F N 4.016 123.633 119.950 -0.556 0.000 2.535 8 F HA 0.261 4.792 4.527 0.007 0.000 0.332 8 F C -1.608 173.987 175.800 -0.342 0.000 1.208 8 F CA -1.516 56.186 58.000 -0.497 0.000 1.330 8 F CB -0.128 38.476 39.000 -0.660 0.000 1.167 8 F HN 0.192 nan 8.300 nan 0.000 0.597 9 P HA 0.149 nan 4.420 nan 0.000 0.237 9 P C -0.702 176.598 177.300 -0.001 0.000 1.788 9 P CA 0.436 63.551 63.100 0.025 0.000 1.061 9 P CB 0.633 32.351 31.700 0.031 0.000 1.967 10 V N 3.016 122.933 119.914 0.005 0.000 3.178 10 V HA 0.313 4.436 4.120 0.006 0.000 0.302 10 V C 1.235 177.435 176.094 0.176 0.000 1.262 10 V CA -0.814 61.503 62.300 0.029 0.000 1.030 10 V CB 2.788 34.590 31.823 -0.035 0.000 1.074 10 V HN 0.102 nan 8.190 nan 0.000 0.438 11 R N 2.530 123.102 120.500 0.121 0.000 2.060 11 R HA 0.239 4.582 4.340 0.006 0.000 0.225 11 R C 1.502 177.973 176.300 0.285 0.000 1.155 11 R CA 1.205 57.392 56.100 0.146 0.000 0.930 11 R CB -0.729 29.551 30.300 -0.033 0.000 0.829 11 R HN 1.308 nan 8.270 nan 0.000 0.433 12 G N 1.104 110.053 108.800 0.249 0.000 2.652 12 G HA2 -0.409 3.555 3.960 0.006 0.000 0.318 12 G HA3 -0.409 3.555 3.960 0.006 0.000 0.318 12 G C 0.491 175.522 174.900 0.219 0.000 1.295 12 G CA 0.872 46.161 45.100 0.316 0.000 0.999 12 G HN 0.418 nan 8.290 nan 0.000 0.548 13 R N -0.742 119.875 120.500 0.196 0.000 2.313 13 R HA 0.244 4.587 4.340 0.006 0.000 0.199 13 R C 1.832 178.011 176.300 -0.201 0.000 0.958 13 R CA 0.666 56.763 56.100 -0.005 0.000 1.047 13 R CB -0.301 30.002 30.300 0.004 0.000 0.955 13 R HN 0.397 nan 8.270 nan 0.000 0.481 14 C N -0.807 118.343 119.300 -0.251 0.000 2.926 14 C HA 0.288 4.751 4.460 0.006 0.000 0.272 14 C C 2.433 177.389 174.990 -0.057 0.000 1.249 14 C CA -0.155 58.703 59.018 -0.268 0.000 1.691 14 C CB 0.051 27.570 27.740 -0.369 0.000 1.983 14 C HN 0.542 nan 8.230 nan 0.000 0.615 15 A N 1.284 124.141 122.820 0.063 0.000 1.883 15 A HA 0.002 4.325 4.320 0.006 0.000 0.217 15 A C 2.354 180.008 177.584 0.116 0.000 1.186 15 A CA 2.155 54.303 52.037 0.185 0.000 0.624 15 A CB -0.813 18.315 19.000 0.213 0.000 0.822 15 A HN 0.540 nan 8.150 nan 0.000 0.444 16 A N 0.197 123.035 122.820 0.030 0.000 1.873 16 A HA 0.023 4.346 4.320 0.006 0.000 0.215 16 A C 2.137 179.625 177.584 -0.159 0.000 1.186 16 A CA 1.716 53.754 52.037 0.002 0.000 0.616 16 A CB -0.812 18.200 19.000 0.020 0.000 0.823 16 A HN 1.030 nan 8.150 nan 0.000 0.442 17 L N -1.790 119.282 121.223 -0.251 0.000 2.141 17 L HA 0.025 4.369 4.340 0.006 0.000 0.209 17 L C 2.158 178.670 176.870 -0.598 0.000 1.094 17 L CA 1.912 56.485 54.840 -0.445 0.000 0.763 17 L CB -0.722 41.032 42.059 -0.507 0.000 0.908 17 L HN 0.165 nan 8.230 nan 0.000 0.437 18 R N -0.211 120.001 120.500 -0.478 0.000 2.075 18 R HA 0.003 4.347 4.340 0.006 0.000 0.232 18 R C 2.321 178.144 176.300 -0.795 0.000 1.126 18 R CA 1.957 57.661 56.100 -0.660 0.000 0.963 18 R CB -0.508 29.754 30.300 -0.065 0.000 0.858 18 R HN 0.400 nan 8.270 nan 0.000 0.435 19 M N 0.446 119.779 119.600 -0.444 0.000 2.108 19 M HA -0.194 4.289 4.480 0.006 0.000 0.261 19 M C 2.394 178.302 176.300 -0.653 0.000 1.066 19 M CA 1.550 56.621 55.300 -0.381 0.000 1.107 19 M CB -0.362 32.250 32.600 0.020 0.000 1.356 19 M HN 0.245 nan 8.290 nan 0.000 0.406 20 L N 0.595 121.249 121.223 -0.949 0.000 1.994 20 L HA -0.237 4.106 4.340 0.006 0.000 0.208 20 L C 2.259 178.639 176.870 -0.817 0.000 1.071 20 L CA 1.436 55.431 54.840 -1.409 0.000 0.745 20 L CB -0.219 41.202 42.059 -1.063 0.000 0.892 20 L HN 0.254 nan 8.230 nan 0.000 0.431 21 L N -0.274 120.493 121.223 -0.760 0.000 2.017 21 L HA -0.217 4.126 4.340 0.006 0.000 0.208 21 L C 2.861 179.548 176.870 -0.306 0.000 1.073 21 L CA 1.325 55.809 54.840 -0.594 0.000 0.745 21 L CB -0.867 40.590 42.059 -1.004 0.000 0.894 21 L HN 0.379 nan 8.230 nan 0.000 0.432 22 A N -0.264 122.329 122.820 -0.379 0.000 1.877 22 A HA -0.296 4.028 4.320 0.006 0.000 0.216 22 A C 1.988 179.522 177.584 -0.082 0.000 1.186 22 A CA 2.196 54.157 52.037 -0.126 0.000 0.620 22 A CB -0.710 18.028 19.000 -0.437 0.000 0.822 22 A HN 0.430 nan 8.150 nan 0.000 0.443 23 D N -1.073 119.236 120.400 -0.152 0.000 2.218 23 D HA -0.099 4.545 4.640 0.006 0.000 0.204 23 D C 1.762 178.059 176.300 -0.004 0.000 0.976 23 D CA 0.923 54.915 54.000 -0.013 0.000 0.853 23 D CB 0.004 40.873 40.800 0.115 0.000 0.939 23 D HN 0.335 nan 8.370 nan 0.000 0.481 24 Q N -0.757 118.998 119.800 -0.075 0.000 2.360 24 Q HA 0.217 4.560 4.340 0.006 0.000 0.202 24 Q C 1.196 177.203 176.000 0.012 0.000 0.915 24 Q CA 0.621 56.405 55.803 -0.033 0.000 0.943 24 Q CB 0.683 29.372 28.738 -0.083 0.000 1.064 24 Q HN 0.351 nan 8.270 nan 0.000 0.511 25 G N 1.607 110.426 108.800 0.032 0.000 2.198 25 G HA2 -0.226 3.738 3.960 0.006 0.000 0.260 25 G HA3 -0.226 3.738 3.960 0.006 0.000 0.260 25 G C 0.020 174.983 174.900 0.105 0.000 1.025 25 G CA 0.080 45.221 45.100 0.069 0.000 0.769 25 G HN 0.178 nan 8.290 nan 0.000 0.507 26 Q N 0.292 120.179 119.800 0.146 0.000 2.230 26 Q HA 0.581 4.925 4.340 0.006 0.000 0.248 26 Q C 0.674 176.890 176.000 0.359 0.000 0.915 26 Q CA 0.267 56.214 55.803 0.239 0.000 0.900 26 Q CB 1.682 30.579 28.738 0.265 0.000 1.229 26 Q HN 0.780 nan 8.270 nan 0.000 0.439 27 S N 0.897 116.788 115.700 0.318 0.000 2.541 27 S HA 0.755 5.228 4.470 0.006 0.000 0.283 27 S C -0.774 174.114 174.600 0.481 0.000 1.196 27 S CA -0.699 57.666 58.200 0.275 0.000 1.062 27 S CB 0.734 63.990 63.200 0.093 0.000 1.009 27 S HN 0.636 nan 8.310 nan 0.000 0.502 28 W N 1.389 122.753 121.300 0.106 0.000 3.074 28 W HA 0.685 5.349 4.660 0.006 0.000 0.332 28 W C -1.512 175.046 176.519 0.065 0.000 1.253 28 W CA -1.048 56.368 57.345 0.117 0.000 1.180 28 W CB 1.058 30.617 29.460 0.166 0.000 1.445 28 W HN 0.767 nan 8.180 nan 0.000 0.573 29 K N 1.712 122.207 120.400 0.159 0.000 2.159 29 K HA 0.268 4.591 4.320 0.006 0.000 0.266 29 K C -0.668 176.032 176.600 0.167 0.000 0.975 29 K CA -0.377 55.932 56.287 0.036 0.000 0.865 29 K CB 1.308 33.827 32.500 0.032 0.000 1.087 29 K HN 0.522 nan 8.250 nan 0.000 0.446 30 E N 3.444 123.693 120.200 0.082 0.000 2.109 30 E HA 0.128 4.481 4.350 0.006 0.000 0.278 30 E C -0.994 175.666 176.600 0.100 0.000 0.954 30 E CA -0.309 56.191 56.400 0.166 0.000 0.779 30 E CB 1.596 31.396 29.700 0.167 0.000 1.093 30 E HN 0.545 nan 8.360 nan 0.000 0.401 31 E N 2.004 122.265 120.200 0.103 0.000 2.081 31 E HA 0.269 4.623 4.350 0.006 0.000 0.276 31 E C -0.587 176.055 176.600 0.069 0.000 0.950 31 E CA -0.515 55.925 56.400 0.067 0.000 0.776 31 E CB 1.720 31.448 29.700 0.047 0.000 1.094 31 E HN 0.136 nan 8.360 nan 0.000 0.402 32 V N 3.953 123.902 119.914 0.058 0.000 2.465 32 V HA 0.178 4.301 4.120 0.006 0.000 0.279 32 V C 0.073 176.187 176.094 0.033 0.000 1.045 32 V CA -0.677 61.653 62.300 0.050 0.000 0.938 32 V CB 1.525 33.383 31.823 0.057 0.000 0.986 32 V HN 0.388 nan 8.190 nan 0.000 0.467 33 V N 4.525 124.435 119.914 -0.008 0.000 2.347 33 V HA 0.383 4.507 4.120 0.006 0.000 0.280 33 V C 0.564 176.735 176.094 0.128 0.000 1.021 33 V CA -0.494 61.816 62.300 0.017 0.000 0.847 33 V CB 1.774 33.505 31.823 -0.153 0.000 0.990 33 V HN 1.052 nan 8.190 nan 0.000 0.444 34 T N 1.811 116.461 114.554 0.160 0.000 2.882 34 T HA 0.333 4.687 4.350 0.006 0.000 0.287 34 T C 1.299 176.157 174.700 0.263 0.000 1.014 34 T CA -0.493 61.711 62.100 0.174 0.000 1.049 34 T CB 1.576 70.513 68.868 0.115 0.000 1.001 34 T HN 0.164 nan 8.240 nan 0.000 0.525 35 V N 1.824 121.855 119.914 0.194 0.000 2.324 35 V HA -0.177 3.947 4.120 0.006 0.000 0.250 35 V C 2.709 178.938 176.094 0.224 0.000 1.060 35 V CA 2.228 64.641 62.300 0.188 0.000 1.042 35 V CB -1.090 30.765 31.823 0.052 0.000 0.650 35 V HN 0.904 nan 8.190 nan 0.000 0.450 36 E N -0.072 120.219 120.200 0.153 0.000 2.051 36 E HA -0.175 4.178 4.350 0.006 0.000 0.192 36 E C 2.310 178.995 176.600 0.142 0.000 0.991 36 E CA 1.894 58.367 56.400 0.122 0.000 0.799 36 E CB -0.663 29.085 29.700 0.080 0.000 0.748 36 E HN 0.549 nan 8.360 nan 0.000 0.449 37 T N 0.179 114.835 114.554 0.171 0.000 2.788 37 T HA -0.166 4.187 4.350 0.006 0.000 0.268 37 T C 1.256 176.096 174.700 0.233 0.000 1.044 37 T CA 0.954 63.155 62.100 0.168 0.000 1.139 37 T CB -0.335 68.633 68.868 0.167 0.000 0.867 37 T HN 0.390 nan 8.240 nan 0.000 0.454 38 W N 1.772 123.145 121.300 0.120 0.000 2.358 38 W HA -0.138 4.526 4.660 0.006 0.000 0.303 38 W C 2.020 178.599 176.519 0.100 0.000 1.208 38 W CA 1.018 58.456 57.345 0.156 0.000 1.274 38 W CB -0.137 29.512 29.460 0.315 0.000 1.138 38 W HN 0.361 nan 8.180 nan 0.000 0.515 39 Q N -0.103 119.797 119.800 0.167 0.000 2.224 39 Q HA -0.228 4.116 4.340 0.006 0.000 0.203 39 Q C 2.085 178.061 176.000 -0.041 0.000 0.970 39 Q CA 1.185 57.006 55.803 0.031 0.000 0.865 39 Q CB -0.422 28.363 28.738 0.079 0.000 0.922 39 Q HN 0.250 nan 8.270 nan 0.000 0.445 40 E N -0.063 120.125 120.200 -0.020 0.000 2.160 40 E HA -0.192 4.161 4.350 0.006 0.000 0.195 40 E C 1.302 177.844 176.600 -0.096 0.000 0.991 40 E CA 1.435 57.812 56.400 -0.038 0.000 0.810 40 E CB 0.036 29.732 29.700 -0.007 0.000 0.742 40 E HN 0.482 nan 8.360 nan 0.000 0.466 41 G N -0.098 108.591 108.800 -0.185 0.000 2.254 41 G HA2 -0.373 3.591 3.960 0.006 0.000 0.225 41 G HA3 -0.373 3.591 3.960 0.006 0.000 0.225 41 G C 1.286 176.044 174.900 -0.236 0.000 1.003 41 G CA 1.276 46.220 45.100 -0.259 0.000 0.622 41 G HN 0.505 nan 8.290 nan 0.000 0.507 42 S N 0.342 115.954 115.700 -0.147 0.000 2.355 42 S HA 0.103 4.577 4.470 0.006 0.000 0.222 42 S C 2.320 176.857 174.600 -0.105 0.000 1.031 42 S CA 1.876 60.015 58.200 -0.102 0.000 0.993 42 S CB -0.266 62.903 63.200 -0.052 0.000 0.859 42 S HN 1.167 nan 8.310 nan 0.000 0.453 43 L N 2.146 123.314 121.223 -0.093 0.000 2.017 43 L HA 0.027 4.370 4.340 0.006 0.000 0.208 43 L C 2.580 179.383 176.870 -0.113 0.000 1.073 43 L CA 2.275 57.103 54.840 -0.020 0.000 0.745 43 L CB -0.918 41.211 42.059 0.117 0.000 0.894 43 L HN 0.439 nan 8.230 nan 0.000 0.432 44 K N -0.536 119.565 120.400 -0.499 0.000 2.032 44 K HA -0.207 4.116 4.320 0.006 0.000 0.209 44 K C 1.927 178.371 176.600 -0.259 0.000 1.048 44 K CA 1.628 57.502 56.287 -0.688 0.000 0.927 44 K CB -0.343 31.390 32.500 -1.279 0.000 0.712 44 K HN 0.453 nan 8.250 nan 0.000 0.441 45 A N 0.715 123.401 122.820 -0.223 0.000 2.015 45 A HA -0.114 4.209 4.320 0.006 0.000 0.219 45 A C 2.016 179.542 177.584 -0.095 0.000 1.163 45 A CA 1.849 53.805 52.037 -0.135 0.000 0.646 45 A CB -0.556 18.375 19.000 -0.116 0.000 0.806 45 A HN 0.578 nan 8.150 nan 0.000 0.448 46 S N -1.670 113.989 115.700 -0.069 0.000 2.527 46 S HA 0.020 4.494 4.470 0.006 0.000 0.222 46 S C 0.639 175.217 174.600 -0.037 0.000 0.985 46 S CA 0.217 58.398 58.200 -0.031 0.000 0.921 46 S CB -1.036 62.173 63.200 0.015 0.000 0.772 46 S HN 0.433 nan 8.310 nan 0.000 0.529 47 C N 2.392 121.653 119.300 -0.065 0.000 2.527 47 C HA 0.413 4.877 4.460 0.006 0.000 0.396 47 C C 1.839 176.491 174.990 -0.564 0.000 1.289 47 C CA -0.782 58.077 59.018 -0.264 0.000 2.047 47 C CB 0.286 28.040 27.740 0.023 0.000 2.568 47 C HN 0.627 nan 8.230 nan 0.000 0.573 48 L N 3.339 123.850 121.223 -1.186 0.000 2.010 48 L HA -0.189 4.155 4.340 0.006 0.000 0.219 48 L C 1.254 177.700 176.870 -0.706 0.000 1.077 48 L CA 2.363 56.650 54.840 -0.922 0.000 0.773 48 L CB -0.583 40.795 42.059 -1.135 0.000 0.892 48 L HN 0.798 nan 8.230 nan 0.000 0.436 49 Y N -0.365 119.757 120.300 -0.296 0.000 2.658 49 Y HA 0.490 5.044 4.550 0.007 0.000 0.276 49 Y C 1.584 177.471 175.900 -0.023 0.000 1.167 49 Y CA -0.280 57.759 58.100 -0.102 0.000 1.230 49 Y CB -0.250 38.187 38.460 -0.037 0.000 1.144 49 Y HN 0.261 nan 8.280 nan 0.000 0.529 50 G N 0.452 109.282 108.800 0.050 0.000 2.203 50 G HA2 -0.265 3.699 3.960 0.006 0.000 0.263 50 G HA3 -0.265 3.699 3.960 0.006 0.000 0.263 50 G C 0.010 175.148 174.900 0.398 0.000 1.012 50 G CA 0.343 45.530 45.100 0.145 0.000 0.749 50 G HN 0.436 nan 8.290 nan 0.000 0.512 51 Q N -1.556 118.479 119.800 0.393 0.000 2.501 51 Q HA 0.757 5.101 4.340 0.006 0.000 0.288 51 Q C -0.280 175.938 176.000 0.364 0.000 1.051 51 Q CA -1.001 55.065 55.803 0.437 0.000 0.788 51 Q CB 1.918 30.836 28.738 0.301 0.000 1.469 51 Q HN 0.224 nan 8.270 nan 0.000 0.416 52 L N 1.517 122.847 121.223 0.178 0.000 2.313 52 L HA 0.627 4.970 4.340 0.006 0.000 0.268 52 L C -2.125 174.890 176.870 0.241 0.000 1.010 52 L CA -2.053 52.873 54.840 0.144 0.000 0.814 52 L CB 1.312 43.230 42.059 -0.235 0.000 1.304 52 L HN 0.431 nan 8.230 nan 0.000 0.441 53 P HA 0.143 nan 4.420 nan 0.000 0.274 53 P C -1.486 175.860 177.300 0.076 0.000 1.231 53 P CA -0.428 62.674 63.100 0.004 0.000 0.790 53 P CB 1.267 32.778 31.700 -0.316 0.000 0.951 54 K N 1.533 121.947 120.400 0.023 0.000 2.259 54 K HA 0.546 4.870 4.320 0.006 0.000 0.252 54 K C -1.859 174.706 176.600 -0.059 0.000 0.936 54 K CA -0.703 55.489 56.287 -0.158 0.000 0.810 54 K CB 1.090 33.532 32.500 -0.096 0.000 1.143 54 K HN 0.355 nan 8.250 nan 0.000 0.427 55 F N 2.358 122.115 119.950 -0.321 0.000 2.569 55 F HA 0.342 4.873 4.527 0.007 0.000 0.312 55 F C -1.367 174.326 175.800 -0.178 0.000 1.109 55 F CA -0.384 57.495 58.000 -0.202 0.000 0.919 55 F CB 2.222 41.099 39.000 -0.206 0.000 1.211 55 F HN 0.527 nan 8.300 nan 0.000 0.446 56 Q N 3.732 123.148 119.800 -0.640 0.000 2.333 56 Q HA 0.341 4.684 4.340 0.006 0.000 0.267 56 Q C -1.748 173.934 176.000 -0.531 0.000 1.012 56 Q CA -0.927 54.626 55.803 -0.417 0.000 0.824 56 Q CB 2.293 30.878 28.738 -0.256 0.000 1.290 56 Q HN 0.474 nan 8.270 nan 0.000 0.449 57 D N 2.033 122.322 120.400 -0.185 0.000 2.420 57 D HA 0.381 5.025 4.640 0.006 0.000 0.255 57 D C 0.581 176.867 176.300 -0.023 0.000 1.185 57 D CA 0.504 54.524 54.000 0.033 0.000 0.904 57 D CB 0.580 41.610 40.800 0.384 0.000 1.102 57 D HN 0.697 nan 8.370 nan 0.000 0.534 58 G N 4.695 113.442 108.800 -0.087 0.000 2.611 58 G HA2 -0.344 3.620 3.960 0.006 0.000 0.301 58 G HA3 -0.344 3.620 3.960 0.006 0.000 0.301 58 G C 0.695 175.558 174.900 -0.062 0.000 1.233 58 G CA 0.605 45.663 45.100 -0.071 0.000 0.993 58 G HN 0.612 nan 8.290 nan 0.000 0.553 59 D N 0.292 120.667 120.400 -0.041 0.000 2.349 59 D HA 0.239 4.882 4.640 0.006 0.000 0.224 59 D C 1.104 177.382 176.300 -0.036 0.000 1.029 59 D CA 0.141 54.119 54.000 -0.037 0.000 0.879 59 D CB 0.026 40.812 40.800 -0.024 0.000 0.906 59 D HN 0.505 nan 8.370 nan 0.000 0.528 60 L N 1.440 122.639 121.223 -0.039 0.000 2.325 60 L HA 0.319 4.663 4.340 0.006 0.000 0.284 60 L C -0.659 176.164 176.870 -0.079 0.000 1.089 60 L CA 0.178 54.988 54.840 -0.050 0.000 0.836 60 L CB 1.058 43.086 42.059 -0.052 0.000 1.184 60 L HN -0.207 nan 8.230 nan 0.000 0.444 61 T N 6.857 121.363 114.554 -0.079 0.000 2.756 61 T HA 0.554 4.908 4.350 0.006 0.000 0.290 61 T C -0.156 174.444 174.700 -0.166 0.000 0.985 61 T CA -0.292 61.726 62.100 -0.138 0.000 0.955 61 T CB 0.484 69.291 68.868 -0.102 0.000 0.930 61 T HN 0.410 nan 8.240 nan 0.000 0.451 62 L N 3.322 124.405 121.223 -0.233 0.000 2.333 62 L HA 0.676 5.020 4.340 0.006 0.000 0.269 62 L C -0.996 175.612 176.870 -0.436 0.000 1.010 62 L CA -1.163 53.568 54.840 -0.181 0.000 0.818 62 L CB 1.492 43.504 42.059 -0.077 0.000 1.306 62 L HN 0.597 nan 8.230 nan 0.000 0.430 63 Y N -0.131 120.204 120.300 0.059 0.000 2.633 63 Y HA 0.525 5.078 4.550 0.005 0.000 0.339 63 Y C -0.661 175.295 175.900 0.093 0.000 1.045 63 Y CA -0.828 57.329 58.100 0.095 0.000 1.098 63 Y CB 1.536 40.079 38.460 0.139 0.000 1.296 63 Y HN 0.429 nan 8.280 nan 0.000 0.494 64 Q N 0.101 120.047 119.800 0.243 0.000 2.375 64 Q HA -0.121 4.223 4.340 0.006 0.000 0.245 64 Q C 0.759 176.752 176.000 -0.012 0.000 1.129 64 Q CA 0.535 56.410 55.803 0.120 0.000 0.513 64 Q CB -0.946 27.872 28.738 0.132 0.000 0.631 64 Q HN 1.001 nan 8.270 nan 0.000 0.320 65 S N 1.081 116.754 115.700 -0.046 0.000 2.383 65 S HA -0.181 4.292 4.470 0.006 0.000 0.229 65 S C 1.128 175.638 174.600 -0.151 0.000 1.030 65 S CA 1.523 59.644 58.200 -0.132 0.000 1.002 65 S CB 0.040 63.171 63.200 -0.116 0.000 0.829 65 S HN 0.632 nan 8.310 nan 0.000 0.467 66 N N 1.120 119.765 118.700 -0.092 0.000 2.409 66 N HA 0.008 4.752 4.740 0.006 0.000 0.179 66 N C 1.579 176.985 175.510 -0.173 0.000 1.032 66 N CA 1.383 54.367 53.050 -0.111 0.000 0.898 66 N CB -0.706 37.762 38.487 -0.031 0.000 0.971 66 N HN 0.487 nan 8.380 nan 0.000 0.441 67 T N 1.923 116.405 114.554 -0.119 0.000 2.746 67 T HA 0.027 4.381 4.350 0.006 0.000 0.267 67 T C 2.136 176.718 174.700 -0.196 0.000 1.039 67 T CA 0.642 62.675 62.100 -0.112 0.000 1.142 67 T CB -0.054 68.797 68.868 -0.028 0.000 0.866 67 T HN 0.156 nan 8.240 nan 0.000 0.444 68 I N 0.688 121.094 120.570 -0.274 0.000 2.179 68 I HA -0.142 4.031 4.170 0.006 0.000 0.242 68 I C 2.270 178.091 176.117 -0.493 0.000 1.088 68 I CA 1.189 62.206 61.300 -0.472 0.000 1.357 68 I CB -0.433 37.159 38.000 -0.679 0.000 1.051 68 I HN 0.183 nan 8.210 nan 0.000 0.409 69 L N 0.171 121.117 121.223 -0.462 0.000 2.017 69 L HA -0.208 4.135 4.340 0.006 0.000 0.208 69 L C 2.811 179.165 176.870 -0.860 0.000 1.073 69 L CA 1.507 56.027 54.840 -0.533 0.000 0.745 69 L CB -0.538 41.305 42.059 -0.360 0.000 0.894 69 L HN 0.163 nan 8.230 nan 0.000 0.432 70 R N -1.293 118.663 120.500 -0.907 0.000 2.096 70 R HA -0.205 4.139 4.340 0.006 0.000 0.235 70 R C 2.298 178.398 176.300 -0.333 0.000 1.127 70 R CA 1.459 57.017 56.100 -0.902 0.000 0.968 70 R CB -0.516 29.525 30.300 -0.431 0.000 0.861 70 R HN 0.395 nan 8.270 nan 0.000 0.440 71 H N 0.987 119.870 119.070 -0.312 0.000 2.321 71 H HA -0.030 4.530 4.556 0.006 0.000 0.300 71 H C 1.868 177.099 175.328 -0.162 0.000 1.087 71 H CA 1.590 57.538 56.048 -0.167 0.000 1.319 71 H CB -0.158 29.514 29.762 -0.150 0.000 1.379 71 H HN 0.042 nan 8.280 nan 0.000 0.501 72 L N -0.597 120.403 121.223 -0.371 0.000 2.093 72 L HA -0.032 4.311 4.340 0.006 0.000 0.208 72 L C 2.851 179.577 176.870 -0.240 0.000 1.085 72 L CA 0.978 55.590 54.840 -0.380 0.000 0.755 72 L CB -0.798 40.990 42.059 -0.451 0.000 0.904 72 L HN 0.495 nan 8.230 nan 0.000 0.435 73 G N -0.105 108.560 108.800 -0.224 0.000 2.440 73 G HA2 -0.255 3.708 3.960 0.006 0.000 0.218 73 G HA3 -0.255 3.708 3.960 0.006 0.000 0.218 73 G C 1.776 176.766 174.900 0.150 0.000 1.154 73 G CA 0.546 45.652 45.100 0.010 0.000 0.767 73 G HN 0.255 nan 8.290 nan 0.000 0.552 74 R N -0.103 120.474 120.500 0.127 0.000 2.070 74 R HA -0.072 4.272 4.340 0.006 0.000 0.233 74 R C 3.071 179.362 176.300 -0.015 0.000 1.137 74 R CA 1.908 58.061 56.100 0.088 0.000 0.945 74 R CB -0.690 29.624 30.300 0.022 0.000 0.845 74 R HN 0.542 nan 8.270 nan 0.000 0.430 75 T N -1.426 113.053 114.554 -0.126 0.000 3.023 75 T HA 0.044 4.398 4.350 0.006 0.000 0.266 75 T C 1.612 176.285 174.700 -0.045 0.000 1.093 75 T CA 0.687 62.721 62.100 -0.111 0.000 1.129 75 T CB 0.049 68.792 68.868 -0.209 0.000 0.899 75 T HN 0.121 nan 8.240 nan 0.000 0.491 76 L N 0.503 121.700 121.223 -0.044 0.000 2.728 76 L HA 0.477 4.821 4.340 0.006 0.000 0.238 76 L C 1.522 178.397 176.870 0.008 0.000 1.143 76 L CA -0.028 54.803 54.840 -0.015 0.000 0.937 76 L CB -0.105 41.930 42.059 -0.039 0.000 1.225 76 L HN 0.481 nan 8.230 nan 0.000 0.507 77 G N 1.553 110.370 108.800 0.028 0.000 2.256 77 G HA2 -0.266 3.698 3.960 0.006 0.000 0.272 77 G HA3 -0.266 3.698 3.960 0.006 0.000 0.272 77 G C 0.119 175.054 174.900 0.059 0.000 1.076 77 G CA 0.038 45.166 45.100 0.046 0.000 0.882 77 G HN 0.347 nan 8.290 nan 0.000 0.497 78 L N -0.905 120.380 121.223 0.104 0.000 3.100 78 L HA 0.436 4.779 4.340 0.006 0.000 0.259 78 L C 0.273 177.260 176.870 0.194 0.000 1.316 78 L CA -0.645 54.256 54.840 0.101 0.000 0.992 78 L CB 0.317 42.442 42.059 0.110 0.000 1.390 78 L HN 0.185 nan 8.230 nan 0.000 0.550 79 Y N 1.017 121.367 120.300 0.083 0.000 2.734 79 Y HA 0.514 5.068 4.550 0.006 0.000 0.251 79 Y C 0.748 176.673 175.900 0.041 0.000 1.049 79 Y CA -0.502 57.675 58.100 0.129 0.000 1.103 79 Y CB 0.735 39.307 38.460 0.188 0.000 1.201 79 Y HN 0.334 nan 8.280 nan 0.000 0.618 80 G N 1.568 110.468 108.800 0.168 0.000 2.746 80 G HA2 -0.259 3.704 3.960 0.006 0.000 0.685 80 G HA3 -0.259 3.704 3.960 0.006 0.000 0.685 80 G C 0.547 175.486 174.900 0.065 0.000 1.350 80 G CA -0.153 45.003 45.100 0.094 0.000 0.837 80 G HN 0.445 nan 8.290 nan 0.000 0.564 81 K N -0.472 119.950 120.400 0.038 0.000 2.361 81 K HA 0.355 4.679 4.320 0.006 0.000 0.194 81 K C 0.431 177.041 176.600 0.016 0.000 1.032 81 K CA 1.284 57.586 56.287 0.024 0.000 1.048 81 K CB 0.357 32.869 32.500 0.019 0.000 0.842 81 K HN 0.875 nan 8.250 nan 0.000 0.526 82 D N -0.953 119.457 120.400 0.017 0.000 2.768 82 D HA 0.000 4.644 4.640 0.006 0.000 0.327 82 D C 0.317 176.618 176.300 0.001 0.000 1.302 82 D CA -0.779 53.223 54.000 0.004 0.000 0.897 82 D CB 0.625 41.428 40.800 0.005 0.000 1.420 82 D HN -0.128 nan 8.370 nan 0.000 0.494 83 Q N -1.071 118.723 119.800 -0.009 0.000 2.119 83 Q HA -0.132 4.212 4.340 0.006 0.000 0.201 83 Q C 1.657 177.661 176.000 0.006 0.000 0.972 83 Q CA 1.359 57.154 55.803 -0.015 0.000 0.847 83 Q CB -0.022 28.705 28.738 -0.019 0.000 0.903 83 Q HN 0.421 nan 8.270 nan 0.000 0.433 84 Q N 0.711 120.517 119.800 0.010 0.000 2.050 84 Q HA -0.183 4.161 4.340 0.006 0.000 0.202 84 Q C 1.772 177.789 176.000 0.028 0.000 0.980 84 Q CA 1.284 57.097 55.803 0.017 0.000 0.840 84 Q CB -0.235 28.510 28.738 0.011 0.000 0.898 84 Q HN 0.506 nan 8.270 nan 0.000 0.424 85 E N 0.758 120.976 120.200 0.032 0.000 2.110 85 E HA -0.129 4.225 4.350 0.006 0.000 0.193 85 E C 1.967 178.616 176.600 0.082 0.000 0.988 85 E CA 0.853 57.279 56.400 0.043 0.000 0.804 85 E CB -0.062 29.662 29.700 0.039 0.000 0.745 85 E HN 0.348 nan 8.360 nan 0.000 0.458 86 A N 1.521 124.404 122.820 0.106 0.000 1.902 86 A HA -0.154 4.170 4.320 0.006 0.000 0.217 86 A C 2.396 180.113 177.584 0.222 0.000 1.181 86 A CA 1.746 53.913 52.037 0.217 0.000 0.623 86 A CB -0.600 18.408 19.000 0.013 0.000 0.818 86 A HN 0.304 nan 8.150 nan 0.000 0.443 87 A N -0.166 122.723 122.820 0.114 0.000 1.902 87 A HA -0.066 4.258 4.320 0.006 0.000 0.217 87 A C 2.168 179.799 177.584 0.078 0.000 1.181 87 A CA 1.548 53.642 52.037 0.096 0.000 0.623 87 A CB -0.644 18.388 19.000 0.053 0.000 0.818 87 A HN 0.487 nan 8.150 nan 0.000 0.443 88 L N -0.571 120.683 121.223 0.051 0.000 2.083 88 L HA -0.161 4.182 4.340 0.006 0.000 0.209 88 L C 2.516 179.383 176.870 -0.005 0.000 1.083 88 L CA 1.021 55.873 54.840 0.019 0.000 0.752 88 L CB -0.693 41.370 42.059 0.007 0.000 0.899 88 L HN 0.241 nan 8.230 nan 0.000 0.433 89 V N -0.136 119.770 119.914 -0.012 0.000 2.287 89 V HA -0.305 3.819 4.120 0.006 0.000 0.248 89 V C 2.171 178.183 176.094 -0.138 0.000 1.053 89 V CA 1.977 64.182 62.300 -0.159 0.000 1.027 89 V CB -0.514 31.172 31.823 -0.228 0.000 0.646 89 V HN 0.432 nan 8.190 nan 0.000 0.447 90 D N -0.668 119.774 120.400 0.069 0.000 2.123 90 D HA -0.218 4.425 4.640 0.006 0.000 0.196 90 D C 2.044 178.391 176.300 0.077 0.000 0.992 90 D CA 1.592 55.679 54.000 0.146 0.000 0.833 90 D CB -0.248 40.683 40.800 0.218 0.000 0.954 90 D HN 0.400 nan 8.370 nan 0.000 0.455 91 M N 0.214 119.843 119.600 0.049 0.000 2.159 91 M HA -0.154 4.330 4.480 0.006 0.000 0.263 91 M C 1.908 178.231 176.300 0.039 0.000 1.063 91 M CA 1.068 56.389 55.300 0.035 0.000 1.110 91 M CB 0.161 32.769 32.600 0.014 0.000 1.374 91 M HN -0.148 nan 8.290 nan 0.000 0.411 92 V N 0.820 120.748 119.914 0.024 0.000 2.307 92 V HA -0.294 3.829 4.120 0.006 0.000 0.245 92 V C 2.222 178.369 176.094 0.088 0.000 1.045 92 V CA 2.168 64.515 62.300 0.079 0.000 1.024 92 V CB -1.145 30.681 31.823 0.006 0.000 0.651 92 V HN 0.617 nan 8.190 nan 0.000 0.449 93 N N 0.031 118.732 118.700 0.001 0.000 2.166 93 N HA -0.203 4.541 4.740 0.006 0.000 0.186 93 N C 1.485 177.054 175.510 0.098 0.000 1.019 93 N CA 1.657 54.733 53.050 0.043 0.000 0.856 93 N CB -0.056 38.505 38.487 0.123 0.000 0.993 93 N HN 0.459 nan 8.380 nan 0.000 0.426 94 D N -0.152 120.308 120.400 0.100 0.000 2.144 94 D HA -0.071 4.573 4.640 0.006 0.000 0.200 94 D C 1.791 178.156 176.300 0.107 0.000 0.978 94 D CA 0.907 54.963 54.000 0.094 0.000 0.833 94 D CB -0.681 40.164 40.800 0.076 0.000 0.961 94 D HN 0.392 nan 8.370 nan 0.000 0.470 95 G N 0.580 109.464 108.800 0.140 0.000 2.402 95 G HA2 -0.183 3.780 3.960 0.006 0.000 0.216 95 G HA3 -0.183 3.780 3.960 0.006 0.000 0.216 95 G C 1.853 176.951 174.900 0.329 0.000 1.162 95 G CA 0.614 45.837 45.100 0.204 0.000 0.777 95 G HN 0.227 nan 8.290 nan 0.000 0.539 96 V N 0.957 121.025 119.914 0.255 0.000 2.295 96 V HA -0.168 3.956 4.120 0.006 0.000 0.246 96 V C 2.676 178.826 176.094 0.092 0.000 1.049 96 V CA 2.330 64.670 62.300 0.068 0.000 1.024 96 V CB -0.338 31.441 31.823 -0.074 0.000 0.648 96 V HN 0.497 nan 8.190 nan 0.000 0.447 97 E N 0.720 120.979 120.200 0.097 0.000 2.085 97 E HA -0.245 4.108 4.350 0.006 0.000 0.194 97 E C 1.747 178.415 176.600 0.114 0.000 0.994 97 E CA 1.832 58.288 56.400 0.094 0.000 0.801 97 E CB -0.403 29.345 29.700 0.081 0.000 0.743 97 E HN 0.595 nan 8.360 nan 0.000 0.453 98 D N -0.331 120.139 120.400 0.117 0.000 2.117 98 D HA -0.150 4.493 4.640 0.006 0.000 0.197 98 D C 1.835 178.225 176.300 0.150 0.000 0.987 98 D CA 1.015 55.084 54.000 0.115 0.000 0.829 98 D CB -0.336 40.520 40.800 0.092 0.000 0.961 98 D HN 0.233 nan 8.370 nan 0.000 0.460 99 L N 0.742 122.068 121.223 0.172 0.000 2.109 99 L HA -0.010 4.334 4.340 0.006 0.000 0.207 99 L C 2.172 179.221 176.870 0.298 0.000 1.086 99 L CA 1.431 56.398 54.840 0.212 0.000 0.760 99 L CB -0.380 41.785 42.059 0.176 0.000 0.910 99 L HN -0.139 nan 8.230 nan 0.000 0.437 100 R N -1.343 119.297 120.500 0.233 0.000 2.096 100 R HA -0.186 4.157 4.340 0.006 0.000 0.235 100 R C 2.317 178.796 176.300 0.297 0.000 1.127 100 R CA 1.888 58.144 56.100 0.260 0.000 0.968 100 R CB -0.601 29.793 30.300 0.156 0.000 0.861 100 R HN 0.506 nan 8.270 nan 0.000 0.440 101 C N 0.674 120.106 119.300 0.221 0.000 2.429 101 C HA -0.048 4.415 4.460 0.006 0.000 0.277 101 C C 2.381 177.507 174.990 0.227 0.000 1.262 101 C CA 0.866 59.999 59.018 0.193 0.000 1.733 101 C CB -0.596 27.225 27.740 0.135 0.000 2.010 101 C HN 0.511 nan 8.230 nan 0.000 0.483 102 K N -0.484 120.082 120.400 0.277 0.000 2.097 102 K HA -0.164 4.159 4.320 0.006 0.000 0.205 102 K C 1.926 178.760 176.600 0.390 0.000 1.050 102 K CA 1.523 58.012 56.287 0.337 0.000 0.938 102 K CB -0.383 32.336 32.500 0.364 0.000 0.718 102 K HN 0.651 nan 8.250 nan 0.000 0.442 103 Y N 1.729 122.211 120.300 0.303 0.000 2.145 103 Y HA -0.208 4.344 4.550 0.004 0.000 0.286 103 Y C 1.842 177.757 175.900 0.026 0.000 1.145 103 Y CA 1.420 59.571 58.100 0.086 0.000 1.148 103 Y CB -0.157 38.399 38.460 0.161 0.000 0.981 103 Y HN -0.082 nan 8.280 nan 0.000 0.507 104 I N -0.711 119.999 120.570 0.233 0.000 2.226 104 I HA -0.335 3.838 4.170 0.006 0.000 0.245 104 I C 2.813 179.019 176.117 0.149 0.000 1.100 104 I CA 1.667 63.100 61.300 0.220 0.000 1.374 104 I CB -0.660 37.515 38.000 0.290 0.000 1.057 104 I HN 0.263 nan 8.210 nan 0.000 0.413 105 S N 0.928 116.694 115.700 0.110 0.000 2.359 105 S HA -0.210 4.264 4.470 0.006 0.000 0.224 105 S C 2.029 176.636 174.600 0.012 0.000 1.035 105 S CA 1.560 59.811 58.200 0.084 0.000 1.018 105 S CB -0.372 62.886 63.200 0.096 0.000 0.876 105 S HN 0.343 nan 8.310 nan 0.000 0.448 106 L N 1.812 122.978 121.223 -0.096 0.000 1.970 106 L HA -0.065 4.279 4.340 0.006 0.000 0.212 106 L C 2.142 178.904 176.870 -0.180 0.000 1.071 106 L CA 1.863 56.576 54.840 -0.211 0.000 0.751 106 L CB -0.677 41.060 42.059 -0.537 0.000 0.889 106 L HN 0.311 nan 8.230 nan 0.000 0.432 107 I N -0.969 119.402 120.570 -0.332 0.000 2.163 107 I HA -0.326 3.847 4.170 0.006 0.000 0.243 107 I C 2.367 178.270 176.117 -0.357 0.000 1.085 107 I CA 1.890 62.954 61.300 -0.394 0.000 1.347 107 I CB -1.273 36.286 38.000 -0.734 0.000 1.044 107 I HN 0.345 nan 8.210 nan 0.000 0.408 108 Y N 0.226 120.458 120.300 -0.113 0.000 2.497 108 Y HA -0.035 4.519 4.550 0.006 0.000 0.265 108 Y C 2.350 178.223 175.900 -0.046 0.000 1.111 108 Y CA 1.080 59.133 58.100 -0.079 0.000 1.288 108 Y CB -0.022 38.398 38.460 -0.067 0.000 1.082 108 Y HN 0.280 nan 8.280 nan 0.000 0.536 109 T N -4.731 109.879 114.554 0.094 0.000 2.986 109 T HA 0.212 4.566 4.350 0.006 0.000 0.264 109 T C 0.572 175.295 174.700 0.038 0.000 0.964 109 T CA 0.243 62.383 62.100 0.065 0.000 0.895 109 T CB 0.003 68.909 68.868 0.064 0.000 1.163 109 T HN 0.058 nan 8.240 nan 0.000 0.517 110 N N -0.169 118.547 118.700 0.027 0.000 2.393 110 N HA 0.218 4.961 4.740 0.006 0.000 0.256 110 N C -0.185 175.326 175.510 0.002 0.000 1.449 110 N CA -0.430 52.630 53.050 0.016 0.000 0.887 110 N CB -0.171 38.322 38.487 0.010 0.000 1.374 110 N HN 0.277 nan 8.380 nan 0.000 0.503 111 Y N 0.966 121.200 120.300 -0.110 0.000 2.114 111 Y HA -0.149 4.414 4.550 0.020 0.000 0.284 111 Y C 2.271 178.118 175.900 -0.089 0.000 1.143 111 Y CA 2.458 60.473 58.100 -0.141 0.000 1.135 111 Y CB 0.217 38.568 38.460 -0.181 0.000 0.980 111 Y HN 0.280 nan 8.280 nan 0.000 0.499 112 E N 0.577 120.835 120.200 0.097 0.000 2.017 112 E HA -0.204 4.150 4.350 0.006 0.000 0.193 112 E C 2.104 178.680 176.600 -0.040 0.000 0.997 112 E CA 1.955 58.376 56.400 0.034 0.000 0.804 112 E CB -0.748 28.987 29.700 0.058 0.000 0.757 112 E HN 0.424 nan 8.360 nan 0.000 0.448 113 A N -0.432 122.374 122.820 -0.023 0.000 2.066 113 A HA 0.154 4.478 4.320 0.006 0.000 0.218 113 A C 2.253 179.816 177.584 -0.036 0.000 1.157 113 A CA 1.333 53.357 52.037 -0.021 0.000 0.670 113 A CB -0.623 18.375 19.000 -0.003 0.000 0.804 113 A HN 0.404 nan 8.150 nan 0.000 0.453 114 G N -0.926 107.834 108.800 -0.066 0.000 2.833 114 G HA2 0.024 3.987 3.960 0.006 0.000 0.210 114 G HA3 0.024 3.987 3.960 0.006 0.000 0.210 114 G C 1.400 176.261 174.900 -0.065 0.000 1.139 114 G CA 0.650 45.723 45.100 -0.044 0.000 0.771 114 G HN 0.499 nan 8.290 nan 0.000 0.535 115 K N 0.816 121.097 120.400 -0.198 0.000 2.057 115 K HA -0.120 4.204 4.320 0.006 0.000 0.207 115 K C 1.775 178.340 176.600 -0.059 0.000 1.049 115 K CA 1.634 57.770 56.287 -0.252 0.000 0.931 115 K CB -0.048 32.130 32.500 -0.537 0.000 0.714 115 K HN 0.073 nan 8.250 nan 0.000 0.440 116 D N 1.093 121.466 120.400 -0.045 0.000 2.097 116 D HA -0.163 4.481 4.640 0.006 0.000 0.195 116 D C 1.595 177.917 176.300 0.037 0.000 0.989 116 D CA 1.214 55.214 54.000 0.001 0.000 0.827 116 D CB -0.322 40.474 40.800 -0.006 0.000 0.966 116 D HN 0.278 nan 8.370 nan 0.000 0.456 117 D N -0.386 120.039 120.400 0.041 0.000 2.144 117 D HA -0.154 4.489 4.640 0.006 0.000 0.199 117 D C 1.953 178.298 176.300 0.074 0.000 0.984 117 D CA 0.556 54.584 54.000 0.048 0.000 0.834 117 D CB -0.453 40.373 40.800 0.044 0.000 0.955 117 D HN 0.312 nan 8.370 nan 0.000 0.465 118 Y N 1.388 121.683 120.300 -0.008 0.000 2.145 118 Y HA -0.226 4.325 4.550 0.001 0.000 0.286 118 Y C 2.244 178.174 175.900 0.051 0.000 1.145 118 Y CA 1.231 59.344 58.100 0.022 0.000 1.148 118 Y CB -0.150 38.312 38.460 0.003 0.000 0.981 118 Y HN -0.215 nan 8.280 nan 0.000 0.507 119 V N 0.661 120.718 119.914 0.237 0.000 2.515 119 V HA -0.279 3.845 4.120 0.006 0.000 0.250 119 V C 2.310 178.446 176.094 0.071 0.000 1.058 119 V CA 2.173 64.578 62.300 0.175 0.000 1.064 119 V CB -0.617 31.295 31.823 0.148 0.000 0.675 119 V HN 0.322 nan 8.190 nan 0.000 0.461 120 K N 0.404 120.829 120.400 0.041 0.000 2.097 120 K HA -0.114 4.210 4.320 0.006 0.000 0.205 120 K C 2.031 178.627 176.600 -0.007 0.000 1.050 120 K CA 1.451 57.748 56.287 0.018 0.000 0.938 120 K CB -0.229 32.279 32.500 0.014 0.000 0.718 120 K HN 0.456 nan 8.250 nan 0.000 0.442 121 A N 0.611 123.399 122.820 -0.052 0.000 2.123 121 A HA -0.017 4.306 4.320 0.006 0.000 0.214 121 A C 1.795 179.309 177.584 -0.117 0.000 1.152 121 A CA 0.359 52.340 52.037 -0.092 0.000 0.728 121 A CB -0.272 18.645 19.000 -0.137 0.000 0.814 121 A HN 0.318 nan 8.150 nan 0.000 0.464 122 L N 0.717 121.872 121.223 -0.113 0.000 2.012 122 L HA -0.049 4.295 4.340 0.006 0.000 0.210 122 L C -0.813 176.064 176.870 0.012 0.000 1.073 122 L CA 2.319 57.106 54.840 -0.087 0.000 0.748 122 L CB -1.242 40.837 42.059 0.032 0.000 0.891 122 L HN 0.146 nan 8.230 nan 0.000 0.431 123 P HA -0.114 nan 4.420 nan 0.000 0.216 123 P C 1.571 178.980 177.300 0.182 0.000 1.150 123 P CA 1.799 65.075 63.100 0.293 0.000 0.837 123 P CB -0.374 31.468 31.700 0.237 0.000 0.786 124 G N -0.670 108.164 108.800 0.057 0.000 2.443 124 G HA2 -0.210 3.754 3.960 0.006 0.000 0.219 124 G HA3 -0.210 3.754 3.960 0.006 0.000 0.219 124 G C 1.517 176.376 174.900 -0.069 0.000 1.131 124 G CA 0.472 45.573 45.100 0.002 0.000 0.775 124 G HN 0.229 nan 8.290 nan 0.000 0.547 125 Q N -0.289 119.457 119.800 -0.091 0.000 2.302 125 Q HA 0.235 4.579 4.340 0.006 0.000 0.202 125 Q C 2.587 178.515 176.000 -0.120 0.000 0.936 125 Q CA 0.315 56.050 55.803 -0.114 0.000 0.886 125 Q CB 0.051 28.717 28.738 -0.120 0.000 0.986 125 Q HN 0.484 nan 8.270 nan 0.000 0.487 126 L N 0.194 121.305 121.223 -0.186 0.000 2.249 126 L HA -0.000 4.343 4.340 0.006 0.000 0.207 126 L C 2.433 178.993 176.870 -0.517 0.000 1.090 126 L CA 0.468 55.126 54.840 -0.303 0.000 0.802 126 L CB -0.258 41.448 42.059 -0.587 0.000 0.947 126 L HN 0.126 nan 8.230 nan 0.000 0.453 127 K N 0.816 120.938 120.400 -0.464 0.000 2.089 127 K HA -0.207 4.117 4.320 0.006 0.000 0.210 127 K C -0.548 175.886 176.600 -0.278 0.000 1.048 127 K CA 1.754 57.878 56.287 -0.273 0.000 0.926 127 K CB -0.732 31.779 32.500 0.019 0.000 0.714 127 K HN 0.176 nan 8.250 nan 0.000 0.448 128 P HA -0.143 nan 4.420 nan 0.000 0.218 128 P C 0.728 177.712 177.300 -0.527 0.000 1.148 128 P CA 1.286 64.087 63.100 -0.498 0.000 0.822 128 P CB -0.041 31.232 31.700 -0.713 0.000 0.784 129 F N -0.277 119.535 119.950 -0.229 0.000 2.206 129 F HA -0.069 4.459 4.527 0.003 0.000 0.298 129 F C 2.465 178.115 175.800 -0.250 0.000 1.090 129 F CA 0.996 58.849 58.000 -0.246 0.000 1.323 129 F CB -1.297 37.539 39.000 -0.273 0.000 1.028 129 F HN -0.059 nan 8.300 nan 0.000 0.492 130 E N 0.472 120.606 120.200 -0.111 0.000 2.051 130 E HA -0.163 4.191 4.350 0.006 0.000 0.192 130 E C 2.083 178.656 176.600 -0.045 0.000 0.991 130 E CA 2.147 58.513 56.400 -0.057 0.000 0.799 130 E CB -0.517 29.211 29.700 0.047 0.000 0.748 130 E HN 0.234 nan 8.360 nan 0.000 0.449 131 T N 1.025 115.536 114.554 -0.071 0.000 2.684 131 T HA -0.168 4.186 4.350 0.006 0.000 0.267 131 T C 1.839 176.494 174.700 -0.075 0.000 1.036 131 T CA 1.566 63.626 62.100 -0.068 0.000 1.148 131 T CB -0.372 68.442 68.868 -0.090 0.000 0.863 131 T HN 0.133 nan 8.240 nan 0.000 0.436 132 L N 0.305 121.468 121.223 -0.099 0.000 2.042 132 L HA -0.107 4.236 4.340 0.006 0.000 0.210 132 L C 2.559 179.382 176.870 -0.078 0.000 1.076 132 L CA 1.238 56.030 54.840 -0.081 0.000 0.749 132 L CB -0.642 41.375 42.059 -0.071 0.000 0.893 132 L HN 0.260 nan 8.230 nan 0.000 0.432 133 L N -0.428 120.734 121.223 -0.102 0.000 2.046 133 L HA -0.212 4.132 4.340 0.006 0.000 0.208 133 L C 2.903 179.735 176.870 -0.064 0.000 1.077 133 L CA 1.625 56.397 54.840 -0.114 0.000 0.747 133 L CB -0.596 41.365 42.059 -0.164 0.000 0.896 133 L HN 0.428 nan 8.230 nan 0.000 0.432 134 S N -0.730 114.942 115.700 -0.047 0.000 2.419 134 S HA -0.250 4.224 4.470 0.006 0.000 0.233 134 S C 1.687 176.270 174.600 -0.028 0.000 1.016 134 S CA 1.076 59.259 58.200 -0.028 0.000 0.974 134 S CB -0.310 62.881 63.200 -0.015 0.000 0.786 134 S HN 0.537 nan 8.310 nan 0.000 0.492 135 Q N 0.706 120.486 119.800 -0.034 0.000 2.360 135 Q HA 0.297 4.640 4.340 0.006 0.000 0.202 135 Q C -0.209 175.777 176.000 -0.023 0.000 0.915 135 Q CA -0.069 55.717 55.803 -0.027 0.000 0.943 135 Q CB 0.067 28.786 28.738 -0.031 0.000 1.064 135 Q HN 0.520 nan 8.270 nan 0.000 0.511 136 N N 0.829 119.514 118.700 -0.026 0.000 2.623 136 N HA 0.070 4.814 4.740 0.006 0.000 0.256 136 N C -1.157 174.343 175.510 -0.016 0.000 1.045 136 N CA -0.143 52.897 53.050 -0.016 0.000 0.863 136 N CB 0.366 38.845 38.487 -0.013 0.000 1.182 136 N HN -0.001 nan 8.380 nan 0.000 0.523 137 Q N 1.997 121.790 119.800 -0.011 0.000 2.457 137 Q HA -0.204 4.139 4.340 0.006 0.000 0.283 137 Q C 0.698 176.685 176.000 -0.022 0.000 1.234 137 Q CA 0.852 56.647 55.803 -0.013 0.000 0.877 137 Q CB -1.780 26.952 28.738 -0.010 0.000 1.250 137 Q HN 0.987 nan 8.270 nan 0.000 0.481 138 G N -1.537 107.251 108.800 -0.021 0.000 2.187 138 G HA2 -0.186 3.778 3.960 0.006 0.000 0.261 138 G HA3 -0.186 3.778 3.960 0.006 0.000 0.261 138 G C 0.780 175.664 174.900 -0.026 0.000 1.000 138 G CA 0.873 45.961 45.100 -0.021 0.000 0.718 138 G HN 1.659 nan 8.290 nan 0.000 0.519 139 G N -1.335 107.443 108.800 -0.037 0.000 2.143 139 G HA2 -0.264 3.700 3.960 0.006 0.000 0.249 139 G HA3 -0.264 3.700 3.960 0.006 0.000 0.249 139 G C 1.028 175.901 174.900 -0.045 0.000 0.981 139 G CA 1.214 46.285 45.100 -0.048 0.000 0.665 139 G HN 0.762 nan 8.290 nan 0.000 0.528 140 K N 0.153 120.518 120.400 -0.059 0.000 2.400 140 K HA 0.139 4.463 4.320 0.006 0.000 0.194 140 K C 2.113 178.611 176.600 -0.170 0.000 1.033 140 K CA 1.551 57.789 56.287 -0.082 0.000 1.021 140 K CB 0.118 32.580 32.500 -0.063 0.000 0.808 140 K HN 0.757 nan 8.250 nan 0.000 0.505 141 T N -2.599 111.827 114.554 -0.213 0.000 2.709 141 T HA 0.371 4.725 4.350 0.006 0.000 0.174 141 T C 0.389 174.654 174.700 -0.725 0.000 0.774 141 T CA -0.342 61.460 62.100 -0.497 0.000 1.309 141 T CB 0.015 68.747 68.868 -0.227 0.000 2.586 141 T HN -0.124 nan 8.240 nan 0.000 0.401 142 F N -0.753 119.235 119.950 0.064 0.000 2.661 142 F HA 0.675 5.205 4.527 0.005 0.000 0.347 142 F C 1.147 176.961 175.800 0.023 0.000 1.086 142 F CA -1.453 56.610 58.000 0.105 0.000 1.016 142 F CB 0.865 39.877 39.000 0.020 0.000 1.368 142 F HN 0.192 nan 8.300 nan 0.000 0.505 143 I N 0.442 121.139 120.570 0.211 0.000 2.439 143 I HA 0.038 4.212 4.170 0.006 0.000 0.251 143 I C -0.001 176.115 176.117 -0.001 0.000 1.139 143 I CA 1.275 62.561 61.300 -0.024 0.000 1.438 143 I CB 0.061 38.007 38.000 -0.090 0.000 1.085 143 I HN 0.098 nan 8.210 nan 0.000 0.427 144 V N 1.111 121.046 119.914 0.035 0.000 2.577 144 V HA 0.727 4.851 4.120 0.006 0.000 0.303 144 V C 0.352 176.480 176.094 0.057 0.000 1.042 144 V CA -0.270 62.040 62.300 0.017 0.000 0.872 144 V CB 0.537 32.344 31.823 -0.027 0.000 0.998 144 V HN 0.597 nan 8.190 nan 0.000 0.423 145 G N 5.026 113.862 108.800 0.060 0.000 2.645 145 G HA2 -0.187 3.776 3.960 0.006 0.000 0.239 145 G HA3 -0.187 3.776 3.960 0.006 0.000 0.239 145 G C 0.014 175.004 174.900 0.151 0.000 1.331 145 G CA 0.397 45.542 45.100 0.074 0.000 0.890 145 G HN 1.124 nan 8.290 nan 0.000 0.572 146 D N -0.141 120.348 120.400 0.148 0.000 2.440 146 D HA 0.268 4.912 4.640 0.006 0.000 0.216 146 D C 0.847 177.317 176.300 0.284 0.000 1.150 146 D CA 0.876 55.019 54.000 0.239 0.000 0.832 146 D CB 0.008 40.889 40.800 0.134 0.000 0.992 146 D HN 1.044 nan 8.370 nan 0.000 0.502 147 Q N -0.714 119.122 119.800 0.059 0.000 2.421 147 Q HA 0.442 4.785 4.340 0.006 0.000 0.280 147 Q C -0.720 174.771 176.000 -0.847 0.000 1.085 147 Q CA -1.144 54.456 55.803 -0.338 0.000 0.807 147 Q CB 1.888 30.523 28.738 -0.172 0.000 1.405 147 Q HN 0.088 nan 8.270 nan 0.000 0.419 148 I N 2.270 122.007 120.570 -1.387 0.000 2.754 148 I HA 0.116 4.289 4.170 0.006 0.000 0.285 148 I C -0.335 175.506 176.117 -0.461 0.000 1.166 148 I CA 0.498 61.111 61.300 -1.145 0.000 1.417 148 I CB 0.728 38.175 38.000 -0.922 0.000 1.382 148 I HN 0.938 nan 8.210 nan 0.000 0.588 149 S N 5.189 120.682 115.700 -0.345 0.000 2.709 149 S HA 0.363 4.837 4.470 0.006 0.000 0.302 149 S C 0.548 175.059 174.600 -0.149 0.000 1.127 149 S CA -0.672 57.394 58.200 -0.225 0.000 0.905 149 S CB 1.135 64.132 63.200 -0.338 0.000 1.151 149 S HN 0.639 nan 8.310 nan 0.000 0.510 150 F N 0.068 119.970 119.950 -0.080 0.000 2.269 150 F HA 0.223 4.753 4.527 0.006 0.000 0.301 150 F C 2.200 177.985 175.800 -0.025 0.000 1.082 150 F CA 0.718 58.713 58.000 -0.008 0.000 1.360 150 F CB -1.090 37.802 39.000 -0.180 0.000 1.041 150 F HN 0.631 nan 8.300 nan 0.000 0.512 151 A N 0.811 123.149 122.820 -0.803 0.000 1.972 151 A HA -0.159 4.165 4.320 0.006 0.000 0.219 151 A C 2.017 179.476 177.584 -0.209 0.000 1.169 151 A CA 1.735 53.476 52.037 -0.493 0.000 0.635 151 A CB -0.963 17.690 19.000 -0.578 0.000 0.810 151 A HN 0.487 nan 8.150 nan 0.000 0.446 152 D N -1.095 119.180 120.400 -0.209 0.000 2.117 152 D HA -0.170 4.473 4.640 0.006 0.000 0.197 152 D C 1.606 177.793 176.300 -0.189 0.000 0.987 152 D CA 1.523 55.440 54.000 -0.137 0.000 0.829 152 D CB -0.264 40.394 40.800 -0.237 0.000 0.961 152 D HN 0.633 nan 8.370 nan 0.000 0.460 153 Y N 0.947 121.216 120.300 -0.052 0.000 2.242 153 Y HA -0.117 4.436 4.550 0.006 0.000 0.291 153 Y C 2.291 178.166 175.900 -0.042 0.000 1.137 153 Y CA 0.726 58.794 58.100 -0.054 0.000 1.181 153 Y CB -0.470 37.946 38.460 -0.074 0.000 0.989 153 Y HN -0.068 nan 8.280 nan 0.000 0.527 154 N N 0.462 119.226 118.700 0.106 0.000 2.106 154 N HA -0.144 4.599 4.740 0.006 0.000 0.188 154 N C 1.813 177.302 175.510 -0.036 0.000 1.029 154 N CA 0.909 53.982 53.050 0.038 0.000 0.848 154 N CB -0.470 38.046 38.487 0.048 0.000 1.007 154 N HN 0.287 nan 8.380 nan 0.000 0.423 155 L N 0.432 121.602 121.223 -0.089 0.000 2.042 155 L HA -0.041 4.303 4.340 0.006 0.000 0.210 155 L C 2.105 178.934 176.870 -0.069 0.000 1.076 155 L CA 1.352 56.082 54.840 -0.183 0.000 0.749 155 L CB -1.085 40.845 42.059 -0.215 0.000 0.893 155 L HN 0.262 nan 8.230 nan 0.000 0.432 156 L N -0.067 121.159 121.223 0.005 0.000 2.012 156 L HA -0.262 4.081 4.340 0.006 0.000 0.210 156 L C 2.192 179.073 176.870 0.018 0.000 1.073 156 L CA 2.409 57.248 54.840 -0.001 0.000 0.748 156 L CB -1.036 40.982 42.059 -0.068 0.000 0.891 156 L HN 0.541 nan 8.230 nan 0.000 0.431 157 D N -1.129 119.292 120.400 0.036 0.000 2.117 157 D HA -0.251 4.393 4.640 0.006 0.000 0.197 157 D C 2.173 178.480 176.300 0.011 0.000 0.987 157 D CA 1.503 55.536 54.000 0.056 0.000 0.829 157 D CB -0.184 40.659 40.800 0.071 0.000 0.961 157 D HN 0.331 nan 8.370 nan 0.000 0.460 158 L N -0.026 121.182 121.223 -0.026 0.000 2.083 158 L HA -0.074 4.269 4.340 0.006 0.000 0.209 158 L C 2.076 178.988 176.870 0.070 0.000 1.083 158 L CA 1.425 56.253 54.840 -0.020 0.000 0.752 158 L CB -0.291 41.703 42.059 -0.108 0.000 0.899 158 L HN 0.187 nan 8.230 nan 0.000 0.433 159 L N -1.500 119.726 121.223 0.005 0.000 2.072 159 L HA -0.184 4.160 4.340 0.006 0.000 0.205 159 L C 2.461 179.388 176.870 0.094 0.000 1.079 159 L CA 0.980 55.847 54.840 0.046 0.000 0.752 159 L CB -0.535 41.542 42.059 0.030 0.000 0.906 159 L HN 0.277 nan 8.230 nan 0.000 0.436 160 L N 0.301 121.565 121.223 0.068 0.000 2.042 160 L HA -0.233 4.111 4.340 0.006 0.000 0.210 160 L C 2.582 179.491 176.870 0.065 0.000 1.076 160 L CA 1.559 56.446 54.840 0.078 0.000 0.749 160 L CB -0.543 41.574 42.059 0.096 0.000 0.893 160 L HN 0.360 nan 8.230 nan 0.000 0.432 161 I N -3.381 117.191 120.570 0.003 0.000 2.439 161 I HA -0.226 3.947 4.170 0.006 0.000 0.251 161 I C 2.183 178.238 176.117 -0.102 0.000 1.139 161 I CA 1.436 62.674 61.300 -0.103 0.000 1.438 161 I CB -0.645 37.154 38.000 -0.335 0.000 1.085 161 I HN 0.197 nan 8.210 nan 0.000 0.427 162 H N 1.379 120.441 119.070 -0.014 0.000 2.428 162 H HA 0.001 4.558 4.556 0.002 0.000 0.296 162 H C 2.072 177.470 175.328 0.117 0.000 1.062 162 H CA 1.577 57.684 56.048 0.098 0.000 1.350 162 H CB 0.026 29.847 29.762 0.098 0.000 1.403 162 H HN 0.455 nan 8.280 nan 0.000 0.533 163 E N -0.076 120.234 120.200 0.184 0.000 2.153 163 E HA -0.131 4.223 4.350 0.006 0.000 0.194 163 E C 2.021 178.690 176.600 0.115 0.000 0.988 163 E CA 1.144 57.628 56.400 0.140 0.000 0.811 163 E CB 0.115 29.882 29.700 0.111 0.000 0.746 163 E HN 0.242 nan 8.360 nan 0.000 0.466 164 V N 1.048 121.021 119.914 0.099 0.000 2.453 164 V HA -0.200 3.923 4.120 0.006 0.000 0.247 164 V C 2.182 178.338 176.094 0.104 0.000 1.048 164 V CA 1.108 63.459 62.300 0.086 0.000 1.049 164 V CB -0.234 31.631 31.823 0.069 0.000 0.672 164 V HN 0.220 nan 8.190 nan 0.000 0.457 165 L N 0.464 121.763 121.223 0.127 0.000 2.093 165 L HA 0.183 4.526 4.340 0.006 0.000 0.208 165 L C 1.277 178.232 176.870 0.142 0.000 1.085 165 L CA 2.050 56.978 54.840 0.146 0.000 0.755 165 L CB -0.283 41.874 42.059 0.163 0.000 0.904 165 L HN 0.234 nan 8.230 nan 0.000 0.435 166 A N -0.494 122.423 122.820 0.162 0.000 3.082 166 A HA 0.578 4.902 4.320 0.006 0.000 0.328 166 A C -2.568 175.097 177.584 0.136 0.000 1.089 166 A CA -1.086 51.045 52.037 0.156 0.000 0.802 166 A CB -0.320 18.807 19.000 0.212 0.000 1.138 166 A HN 0.074 nan 8.150 nan 0.000 0.474 167 P HA 0.269 nan 4.420 nan 0.000 0.264 167 P C 1.226 178.577 177.300 0.086 0.000 1.183 167 P CA 2.198 65.352 63.100 0.090 0.000 0.763 167 P CB 0.766 32.508 31.700 0.069 0.000 0.807 168 G N 2.213 111.064 108.800 0.086 0.000 2.179 168 G HA2 -0.371 3.592 3.960 0.006 0.000 0.260 168 G HA3 -0.371 3.592 3.960 0.006 0.000 0.260 168 G C 1.132 176.091 174.900 0.098 0.000 0.977 168 G CA 0.229 45.376 45.100 0.077 0.000 0.641 168 G HN 0.706 nan 8.290 nan 0.000 0.533 169 C N -0.395 118.986 119.300 0.136 0.000 2.419 169 C HA 0.367 4.830 4.460 0.006 0.000 0.283 169 C C 2.430 177.569 174.990 0.248 0.000 1.373 169 C CA 1.128 60.255 59.018 0.181 0.000 1.781 169 C CB -1.200 26.668 27.740 0.214 0.000 1.886 169 C HN 0.464 nan 8.230 nan 0.000 0.520 170 L N 0.975 122.328 121.223 0.216 0.000 2.591 170 L HA 0.099 4.442 4.340 0.006 0.000 0.228 170 L C 1.746 178.714 176.870 0.165 0.000 1.133 170 L CA 0.391 55.395 54.840 0.274 0.000 0.880 170 L CB -0.621 41.562 42.059 0.205 0.000 1.033 170 L HN 0.221 nan 8.230 nan 0.000 0.450 171 D N 1.472 121.918 120.400 0.078 0.000 2.218 171 D HA -0.152 4.491 4.640 0.006 0.000 0.204 171 D C 2.116 178.365 176.300 -0.086 0.000 0.976 171 D CA 1.348 55.352 54.000 0.007 0.000 0.853 171 D CB 0.230 41.029 40.800 -0.001 0.000 0.939 171 D HN 0.329 nan 8.370 nan 0.000 0.481 172 A N -0.466 122.222 122.820 -0.220 0.000 2.206 172 A HA 0.037 4.361 4.320 0.006 0.000 0.211 172 A C 0.169 177.267 177.584 -0.811 0.000 1.158 172 A CA 0.200 51.895 52.037 -0.569 0.000 0.761 172 A CB -0.198 18.316 19.000 -0.810 0.000 0.801 172 A HN 0.065 nan 8.150 nan 0.000 0.473 173 F N -1.079 118.879 119.950 0.013 0.000 2.686 173 F HA 0.358 4.885 4.527 -0.001 0.000 0.365 173 F C -2.156 173.652 175.800 0.012 0.000 1.196 173 F CA -2.364 55.642 58.000 0.010 0.000 1.198 173 F CB 1.476 40.486 39.000 0.017 0.000 1.454 173 F HN -0.038 nan 8.300 nan 0.000 0.539 174 P HA -0.145 nan 4.420 nan 0.000 0.216 174 P C 1.781 179.133 177.300 0.085 0.000 1.150 174 P CA 1.498 64.641 63.100 0.072 0.000 0.837 174 P CB 0.412 32.130 31.700 0.031 0.000 0.786 175 L N -1.809 119.468 121.223 0.090 0.000 2.072 175 L HA -0.094 4.250 4.340 0.006 0.000 0.205 175 L C 2.513 179.430 176.870 0.079 0.000 1.079 175 L CA 1.074 55.949 54.840 0.059 0.000 0.752 175 L CB -1.002 41.069 42.059 0.020 0.000 0.906 175 L HN -0.063 nan 8.230 nan 0.000 0.436 176 L N -0.746 120.534 121.223 0.095 0.000 2.046 176 L HA -0.203 4.140 4.340 0.006 0.000 0.208 176 L C 2.780 179.757 176.870 0.179 0.000 1.077 176 L CA 1.060 55.965 54.840 0.107 0.000 0.747 176 L CB -0.486 41.614 42.059 0.069 0.000 0.896 176 L HN 0.198 nan 8.230 nan 0.000 0.432 177 S N -0.166 115.626 115.700 0.154 0.000 2.359 177 S HA -0.214 4.260 4.470 0.006 0.000 0.224 177 S C 2.147 176.805 174.600 0.097 0.000 1.035 177 S CA 1.420 59.693 58.200 0.121 0.000 1.018 177 S CB -0.308 62.952 63.200 0.100 0.000 0.876 177 S HN 0.520 nan 8.310 nan 0.000 0.448 178 A N 0.094 122.969 122.820 0.092 0.000 1.930 178 A HA -0.070 4.254 4.320 0.006 0.000 0.217 178 A C 1.940 179.568 177.584 0.074 0.000 1.175 178 A CA 1.421 53.496 52.037 0.062 0.000 0.627 178 A CB -0.854 18.173 19.000 0.045 0.000 0.815 178 A HN 0.613 nan 8.150 nan 0.000 0.443 179 Y N 0.703 120.982 120.300 -0.036 0.000 2.145 179 Y HA -0.187 4.367 4.550 0.006 0.000 0.286 179 Y C 2.276 178.146 175.900 -0.050 0.000 1.145 179 Y CA 2.015 60.078 58.100 -0.062 0.000 1.148 179 Y CB -0.401 38.024 38.460 -0.058 0.000 0.981 179 Y HN 0.056 nan 8.280 nan 0.000 0.507 180 V N 0.372 120.301 119.914 0.025 0.000 2.287 180 V HA -0.306 3.817 4.120 0.006 0.000 0.248 180 V C 2.632 178.673 176.094 -0.089 0.000 1.053 180 V CA 2.030 64.284 62.300 -0.077 0.000 1.027 180 V CB -1.629 30.213 31.823 0.031 0.000 0.646 180 V HN 0.651 nan 8.190 nan 0.000 0.447 181 G N -0.637 108.142 108.800 -0.036 0.000 2.418 181 G HA2 -0.301 3.663 3.960 0.006 0.000 0.217 181 G HA3 -0.301 3.663 3.960 0.006 0.000 0.217 181 G C 1.726 176.587 174.900 -0.066 0.000 1.158 181 G CA 1.008 46.087 45.100 -0.035 0.000 0.771 181 G HN 0.445 nan 8.290 nan 0.000 0.545 182 R N -0.197 120.247 120.500 -0.094 0.000 2.062 182 R HA 0.119 4.463 4.340 0.006 0.000 0.231 182 R C 2.612 178.826 176.300 -0.144 0.000 1.136 182 R CA 0.977 57.009 56.100 -0.114 0.000 0.948 182 R CB -0.374 29.847 30.300 -0.132 0.000 0.845 182 R HN 0.361 nan 8.270 nan 0.000 0.430 183 L N 0.197 121.273 121.223 -0.245 0.000 2.083 183 L HA -0.127 4.217 4.340 0.006 0.000 0.209 183 L C 2.336 179.132 176.870 -0.123 0.000 1.083 183 L CA 1.242 55.948 54.840 -0.224 0.000 0.752 183 L CB -0.319 41.491 42.059 -0.415 0.000 0.899 183 L HN 0.237 nan 8.230 nan 0.000 0.433 184 S N -0.050 115.582 115.700 -0.115 0.000 2.469 184 S HA -0.098 4.376 4.470 0.006 0.000 0.238 184 S C 1.876 176.456 174.600 -0.033 0.000 0.998 184 S CA 1.053 59.217 58.200 -0.060 0.000 0.957 184 S CB -0.127 63.043 63.200 -0.051 0.000 0.764 184 S HN 0.498 nan 8.310 nan 0.000 0.514 185 A N 1.001 123.800 122.820 -0.036 0.000 2.238 185 A HA 0.214 4.538 4.320 0.006 0.000 0.210 185 A C 0.798 178.381 177.584 -0.002 0.000 1.179 185 A CA -0.283 51.744 52.037 -0.017 0.000 0.827 185 A CB -0.021 18.966 19.000 -0.021 0.000 0.856 185 A HN 0.331 nan 8.150 nan 0.000 0.488 186 R N 0.681 121.183 120.500 0.003 0.000 2.486 186 R HA 0.076 4.420 4.340 0.006 0.000 0.303 186 R C -1.815 174.509 176.300 0.039 0.000 0.958 186 R CA -0.892 55.225 56.100 0.029 0.000 1.077 186 R CB 0.108 30.436 30.300 0.048 0.000 0.921 186 R HN 0.165 nan 8.270 nan 0.000 0.406 187 P HA -0.228 nan 4.420 nan 0.000 0.215 187 P C 0.436 177.770 177.300 0.056 0.000 1.157 187 P CA 1.478 64.602 63.100 0.040 0.000 0.874 187 P CB 0.231 31.953 31.700 0.036 0.000 0.790 188 K N -1.282 119.157 120.400 0.066 0.000 2.097 188 K HA -0.100 4.224 4.320 0.006 0.000 0.205 188 K C 1.962 178.632 176.600 0.117 0.000 1.050 188 K CA 0.855 57.193 56.287 0.085 0.000 0.938 188 K CB -0.741 31.803 32.500 0.074 0.000 0.718 188 K HN 0.050 nan 8.250 nan 0.000 0.442 189 L N 1.972 123.258 121.223 0.104 0.000 2.072 189 L HA -0.119 4.225 4.340 0.006 0.000 0.205 189 L C 2.197 179.130 176.870 0.105 0.000 1.079 189 L CA 1.776 56.693 54.840 0.128 0.000 0.752 189 L CB -0.433 41.695 42.059 0.114 0.000 0.906 189 L HN -0.001 nan 8.230 nan 0.000 0.436 190 K N -0.594 119.839 120.400 0.056 0.000 2.044 190 K HA -0.226 4.097 4.320 0.006 0.000 0.210 190 K C 1.962 178.576 176.600 0.024 0.000 1.049 190 K CA 1.655 57.955 56.287 0.021 0.000 0.927 190 K CB -0.266 32.243 32.500 0.016 0.000 0.713 190 K HN 0.443 nan 8.250 nan 0.000 0.443 191 A N 0.601 123.456 122.820 0.059 0.000 1.902 191 A HA -0.165 4.159 4.320 0.006 0.000 0.217 191 A C 2.002 179.630 177.584 0.072 0.000 1.181 191 A CA 1.413 53.486 52.037 0.060 0.000 0.623 191 A CB -0.802 18.245 19.000 0.078 0.000 0.818 191 A HN 0.538 nan 8.150 nan 0.000 0.443 192 F N 0.646 120.590 119.950 -0.010 0.000 2.102 192 F HA -0.117 4.413 4.527 0.005 0.000 0.298 192 F C 1.860 177.606 175.800 -0.090 0.000 1.105 192 F CA 1.684 59.682 58.000 -0.003 0.000 1.239 192 F CB -0.364 38.654 39.000 0.030 0.000 0.991 192 F HN 0.128 nan 8.300 nan 0.000 0.474 193 L N -0.075 120.960 121.223 -0.313 0.000 2.187 193 L HA -0.182 4.161 4.340 0.006 0.000 0.213 193 L C 2.484 179.174 176.870 -0.300 0.000 1.100 193 L CA 1.108 55.583 54.840 -0.610 0.000 0.765 193 L CB -0.959 40.864 42.059 -0.393 0.000 0.904 193 L HN 0.293 nan 8.230 nan 0.000 0.437 194 A N -0.814 121.915 122.820 -0.152 0.000 2.218 194 A HA 0.063 4.386 4.320 0.006 0.000 0.209 194 A C 1.279 178.833 177.584 -0.051 0.000 1.168 194 A CA 0.368 52.370 52.037 -0.059 0.000 0.804 194 A CB -0.198 18.784 19.000 -0.030 0.000 0.834 194 A HN 0.403 nan 8.150 nan 0.000 0.482 195 S N -0.570 115.066 115.700 -0.106 0.000 2.601 195 S HA 0.398 4.872 4.470 0.006 0.000 0.271 195 S C -1.809 172.758 174.600 -0.054 0.000 1.305 195 S CA -1.024 57.131 58.200 -0.074 0.000 1.022 195 S CB 1.064 64.214 63.200 -0.084 0.000 0.940 195 S HN 0.019 nan 8.310 nan 0.000 0.525 196 P HA -0.167 nan 4.420 nan 0.000 0.218 196 P C 1.405 178.697 177.300 -0.012 0.000 1.148 196 P CA 1.556 64.648 63.100 -0.013 0.000 0.822 196 P CB -0.116 31.579 31.700 -0.008 0.000 0.784 197 E N -1.768 118.424 120.200 -0.013 0.000 2.265 197 E HA -0.237 4.116 4.350 0.006 0.000 0.196 197 E C 1.731 178.351 176.600 0.034 0.000 0.996 197 E CA 0.883 57.301 56.400 0.030 0.000 0.832 197 E CB -0.816 28.934 29.700 0.083 0.000 0.756 197 E HN 0.294 nan 8.360 nan 0.000 0.491 198 Y N 0.917 121.069 120.300 -0.247 0.000 2.284 198 Y HA 0.038 4.591 4.550 0.005 0.000 0.293 198 Y C 2.213 178.039 175.900 -0.123 0.000 1.140 198 Y CA 0.879 58.824 58.100 -0.259 0.000 1.153 198 Y CB -0.002 38.091 38.460 -0.611 0.000 1.114 198 Y HN -0.116 nan 8.280 nan 0.000 0.521 199 V N 1.406 121.351 119.914 0.052 0.000 2.490 199 V HA -0.278 3.846 4.120 0.006 0.000 0.250 199 V C 1.176 177.234 176.094 -0.061 0.000 1.061 199 V CA 2.061 64.367 62.300 0.009 0.000 1.064 199 V CB -0.659 31.194 31.823 0.050 0.000 0.670 199 V HN 0.452 nan 8.190 nan 0.000 0.461 200 N N -0.098 118.573 118.700 -0.049 0.000 2.383 200 N HA 0.191 4.934 4.740 0.006 0.000 0.192 200 N C 0.140 175.619 175.510 -0.052 0.000 1.141 200 N CA 0.274 53.299 53.050 -0.041 0.000 0.851 200 N CB 0.047 38.522 38.487 -0.019 0.000 0.976 200 N HN 0.402 nan 8.380 nan 0.000 0.465 201 L N 1.971 123.140 121.223 -0.090 0.000 2.322 201 L HA 0.444 4.788 4.340 0.006 0.000 0.279 201 L C -2.012 174.791 176.870 -0.112 0.000 1.036 201 L CA -1.807 52.986 54.840 -0.079 0.000 0.807 201 L CB 1.586 43.606 42.059 -0.064 0.000 1.226 201 L HN -0.150 nan 8.230 nan 0.000 0.433 202 P HA 0.197 nan 4.420 nan 0.000 0.276 202 P C 0.821 178.080 177.300 -0.069 0.000 1.244 202 P CA -0.383 62.671 63.100 -0.077 0.000 0.801 202 P CB 1.467 33.128 31.700 -0.065 0.000 1.006 203 I N -0.257 120.278 120.570 -0.059 0.000 2.179 203 I HA -0.164 4.009 4.170 0.006 0.000 0.242 203 I C 1.233 177.379 176.117 0.049 0.000 1.088 203 I CA 1.550 62.844 61.300 -0.011 0.000 1.357 203 I CB -0.397 37.614 38.000 0.019 0.000 1.051 203 I HN 0.380 nan 8.210 nan 0.000 0.409 204 N N -0.296 118.409 118.700 0.008 0.000 2.653 204 N HA 0.291 5.034 4.740 0.006 0.000 0.294 204 N C 0.506 176.006 175.510 -0.016 0.000 1.305 204 N CA -0.090 52.974 53.050 0.024 0.000 0.827 204 N CB 1.257 39.649 38.487 -0.158 0.000 1.415 204 N HN 0.007 nan 8.380 nan 0.000 0.546 205 G N -0.486 108.351 108.800 0.062 0.000 3.088 205 G HA2 -0.085 3.879 3.960 0.006 0.000 0.217 205 G HA3 -0.085 3.879 3.960 0.006 0.000 0.217 205 G C 0.526 175.401 174.900 -0.040 0.000 1.159 205 G CA -0.063 45.037 45.100 -0.001 0.000 0.760 205 G HN 0.614 nan 8.290 nan 0.000 0.550 206 N N -0.699 117.924 118.700 -0.128 0.000 2.200 206 N HA 0.200 4.944 4.740 0.006 0.000 0.224 206 N C 1.316 176.700 175.510 -0.209 0.000 1.179 206 N CA 0.096 53.049 53.050 -0.161 0.000 0.877 206 N CB 0.142 38.508 38.487 -0.202 0.000 1.072 206 N HN 0.262 nan 8.380 nan 0.000 0.519 207 G N 0.325 109.006 108.800 -0.198 0.000 2.162 207 G HA2 -0.309 3.654 3.960 0.006 0.000 0.260 207 G HA3 -0.309 3.654 3.960 0.006 0.000 0.260 207 G C -0.368 174.368 174.900 -0.272 0.000 0.976 207 G CA 0.458 45.442 45.100 -0.193 0.000 0.655 207 G HN 0.498 nan 8.290 nan 0.000 0.533 208 K N 0.244 120.414 120.400 -0.384 0.000 2.156 208 K HA 0.676 5.000 4.320 0.006 0.000 0.254 208 K C 0.377 176.732 176.600 -0.409 0.000 0.950 208 K CA -0.440 55.508 56.287 -0.566 0.000 0.849 208 K CB 1.481 33.448 32.500 -0.888 0.000 1.100 208 K HN 0.640 nan 8.250 nan 0.000 0.434 209 Q N 0.000 119.606 119.800 -0.324 0.000 2.315 209 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 209 Q CA 0.000 55.756 55.803 -0.079 0.000 1.022 209 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481