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 7gss_1_B 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 0.000 177.107 177.300 -0.322 0.000 1.155 1 P CA 0.000 62.680 63.100 -0.700 0.000 0.800 1 P CB 0.000 31.189 31.700 -0.852 0.000 0.726 2 P HA 0.261 nan 4.420 nan 0.000 0.271 2 P C -1.121 175.992 177.300 -0.311 0.000 1.218 2 P CA 0.155 63.077 63.100 -0.296 0.000 0.780 2 P CB 0.429 32.044 31.700 -0.141 0.000 0.901 3 Y N -0.134 120.133 120.300 -0.056 0.000 2.334 3 Y HA 0.460 5.009 4.550 -0.000 0.000 0.328 3 Y C 0.898 176.704 175.900 -0.155 0.000 1.130 3 Y CA -0.283 57.697 58.100 -0.199 0.000 1.163 3 Y CB 1.503 39.974 38.460 0.018 0.000 1.207 3 Y HN 0.232 nan 8.280 nan 0.000 0.471 4 T N 2.486 116.900 114.554 -0.235 0.000 2.921 4 T HA 0.474 4.824 4.350 -0.001 0.000 0.297 4 T C -1.198 173.436 174.700 -0.111 0.000 1.013 4 T CA -0.679 61.373 62.100 -0.080 0.000 0.990 4 T CB 1.341 70.148 68.868 -0.103 0.000 1.023 4 T HN 0.276 nan 8.240 nan 0.000 0.447 5 V N 3.761 123.769 119.914 0.158 0.000 2.334 5 V HA 0.389 4.509 4.120 -0.001 0.000 0.281 5 V C -0.168 176.020 176.094 0.157 0.000 1.016 5 V CA -0.699 61.730 62.300 0.216 0.000 0.832 5 V CB 1.480 33.474 31.823 0.285 0.000 0.999 5 V HN 0.759 nan 8.190 nan 0.000 0.439 6 V N 6.596 126.571 119.914 0.101 0.000 2.333 6 V HA 0.544 4.664 4.120 -0.001 0.000 0.274 6 V C -0.606 175.550 176.094 0.104 0.000 1.028 6 V CA -0.381 61.961 62.300 0.071 0.000 0.851 6 V CB 0.681 32.523 31.823 0.031 0.000 1.000 6 V HN 0.761 nan 8.190 nan 0.000 0.456 7 Y N 4.465 124.688 120.300 -0.129 0.000 2.725 7 Y HA 0.622 5.172 4.550 -0.001 0.000 0.333 7 Y C -0.765 174.978 175.900 -0.262 0.000 1.242 7 Y CA -2.049 55.911 58.100 -0.234 0.000 1.059 7 Y CB 1.482 39.920 38.460 -0.037 0.000 1.306 7 Y HN 0.463 nan 8.280 nan 0.000 0.454 8 F N 3.828 123.410 119.950 -0.613 0.000 2.403 8 F HA 0.362 4.889 4.527 -0.001 0.000 0.320 8 F C -1.595 174.010 175.800 -0.325 0.000 1.176 8 F CA -1.756 55.948 58.000 -0.493 0.000 1.206 8 F CB 0.123 38.734 39.000 -0.647 0.000 1.235 8 F HN 0.201 nan 8.300 nan 0.000 0.565 9 P HA 0.097 nan 4.420 nan 0.000 0.231 9 P C -0.956 176.349 177.300 0.008 0.000 1.756 9 P CA 0.373 63.492 63.100 0.031 0.000 0.990 9 P CB -0.321 31.397 31.700 0.030 0.000 1.973 10 V N -1.471 118.451 119.914 0.013 0.000 3.159 10 V HA 0.472 4.592 4.120 -0.001 0.000 0.308 10 V C 1.282 177.490 176.094 0.191 0.000 1.190 10 V CA -1.183 61.141 62.300 0.039 0.000 1.037 10 V CB 2.388 34.201 31.823 -0.017 0.000 1.060 10 V HN -0.061 nan 8.190 nan 0.000 0.437 11 R N 1.260 121.844 120.500 0.139 0.000 2.052 11 R HA 0.283 4.622 4.340 -0.001 0.000 0.226 11 R C 1.823 178.299 176.300 0.294 0.000 1.145 11 R CA 1.228 57.432 56.100 0.174 0.000 0.952 11 R CB -0.802 29.502 30.300 0.007 0.000 0.847 11 R HN 1.338 nan 8.270 nan 0.000 0.431 12 G N 1.589 110.544 108.800 0.258 0.000 2.685 12 G HA2 -0.418 3.542 3.960 -0.001 0.000 0.357 12 G HA3 -0.418 3.542 3.960 -0.001 0.000 0.357 12 G C 0.614 175.642 174.900 0.215 0.000 1.272 12 G CA 1.086 46.364 45.100 0.298 0.000 0.972 12 G HN 0.396 nan 8.290 nan 0.000 0.550 13 R N -0.737 119.886 120.500 0.204 0.000 2.319 13 R HA 0.231 4.571 4.340 -0.001 0.000 0.204 13 R C 1.764 177.950 176.300 -0.189 0.000 0.954 13 R CA 0.588 56.693 56.100 0.008 0.000 1.066 13 R CB -0.330 29.983 30.300 0.023 0.000 0.991 13 R HN 0.383 nan 8.270 nan 0.000 0.486 14 C N -1.164 117.996 119.300 -0.233 0.000 3.065 14 C HA 0.295 4.755 4.460 -0.001 0.000 0.285 14 C C 2.462 177.415 174.990 -0.061 0.000 1.257 14 C CA -0.134 58.716 59.018 -0.280 0.000 1.691 14 C CB 0.172 27.646 27.740 -0.443 0.000 2.089 14 C HN 0.554 nan 8.230 nan 0.000 0.630 15 A N 1.404 124.267 122.820 0.071 0.000 1.873 15 A HA -0.077 4.243 4.320 -0.001 0.000 0.218 15 A C 2.344 180.000 177.584 0.121 0.000 1.193 15 A CA 2.372 54.529 52.037 0.199 0.000 0.629 15 A CB -0.917 18.229 19.000 0.243 0.000 0.826 15 A HN 0.564 nan 8.150 nan 0.000 0.447 16 A N 0.075 122.914 122.820 0.032 0.000 1.873 16 A HA 0.023 4.343 4.320 -0.001 0.000 0.215 16 A C 2.137 179.615 177.584 -0.177 0.000 1.186 16 A CA 1.711 53.744 52.037 -0.007 0.000 0.616 16 A CB -0.823 18.189 19.000 0.020 0.000 0.823 16 A HN 1.130 nan 8.150 nan 0.000 0.442 17 L N -1.971 119.094 121.223 -0.263 0.000 2.201 17 L HA 0.027 4.367 4.340 -0.001 0.000 0.212 17 L C 2.094 178.599 176.870 -0.607 0.000 1.105 17 L CA 1.849 56.416 54.840 -0.454 0.000 0.775 17 L CB -0.538 41.223 42.059 -0.496 0.000 0.913 17 L HN 0.180 nan 8.230 nan 0.000 0.440 18 R N -0.338 119.876 120.500 -0.477 0.000 2.073 18 R HA 0.093 4.433 4.340 -0.001 0.000 0.229 18 R C 2.270 178.080 176.300 -0.818 0.000 1.120 18 R CA 1.739 57.458 56.100 -0.636 0.000 0.967 18 R CB -0.400 29.847 30.300 -0.088 0.000 0.862 18 R HN 0.408 nan 8.270 nan 0.000 0.436 19 M N 0.505 119.802 119.600 -0.506 0.000 2.117 19 M HA -0.171 4.308 4.480 -0.001 0.000 0.262 19 M C 2.345 178.241 176.300 -0.673 0.000 1.065 19 M CA 1.472 56.507 55.300 -0.441 0.000 1.114 19 M CB -0.309 32.274 32.600 -0.029 0.000 1.361 19 M HN 0.223 nan 8.290 nan 0.000 0.408 20 L N 0.446 121.059 121.223 -1.015 0.000 1.989 20 L HA -0.256 4.084 4.340 -0.001 0.000 0.211 20 L C 2.304 178.687 176.870 -0.813 0.000 1.071 20 L CA 1.276 55.253 54.840 -1.437 0.000 0.749 20 L CB -0.255 41.100 42.059 -1.174 0.000 0.890 20 L HN 0.202 nan 8.230 nan 0.000 0.431 21 L N 0.232 120.980 121.223 -0.792 0.000 1.990 21 L HA -0.232 4.108 4.340 -0.001 0.000 0.213 21 L C 2.892 179.553 176.870 -0.349 0.000 1.072 21 L CA 2.188 56.628 54.840 -0.667 0.000 0.755 21 L CB -1.920 39.401 42.059 -1.231 0.000 0.889 21 L HN 0.414 nan 8.230 nan 0.000 0.432 22 A N -0.705 121.870 122.820 -0.407 0.000 1.865 22 A HA -0.293 4.027 4.320 -0.001 0.000 0.217 22 A C 2.191 179.731 177.584 -0.073 0.000 1.191 22 A CA 2.099 54.062 52.037 -0.122 0.000 0.623 22 A CB -0.939 17.808 19.000 -0.421 0.000 0.826 22 A HN 0.448 nan 8.150 nan 0.000 0.444 23 D N -1.111 119.208 120.400 -0.136 0.000 2.178 23 D HA -0.108 4.532 4.640 -0.001 0.000 0.201 23 D C 1.724 178.023 176.300 -0.001 0.000 0.980 23 D CA 0.975 54.970 54.000 -0.008 0.000 0.842 23 D CB -0.016 40.856 40.800 0.120 0.000 0.948 23 D HN 0.320 nan 8.370 nan 0.000 0.472 24 Q N -0.643 119.117 119.800 -0.067 0.000 2.365 24 Q HA 0.201 4.541 4.340 -0.001 0.000 0.203 24 Q C 1.246 177.253 176.000 0.012 0.000 0.929 24 Q CA 0.655 56.440 55.803 -0.030 0.000 0.948 24 Q CB 0.470 29.160 28.738 -0.079 0.000 1.043 24 Q HN 0.374 nan 8.270 nan 0.000 0.505 25 G N 1.247 110.066 108.800 0.033 0.000 2.160 25 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.251 25 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.251 25 G C 0.060 175.024 174.900 0.107 0.000 1.008 25 G CA 0.058 45.199 45.100 0.068 0.000 0.724 25 G HN 0.207 nan 8.290 nan 0.000 0.514 26 Q N 0.050 119.933 119.800 0.138 0.000 2.260 26 Q HA 0.640 4.979 4.340 -0.001 0.000 0.242 26 Q C 0.187 176.421 176.000 0.390 0.000 0.932 26 Q CA -0.067 55.882 55.803 0.243 0.000 0.891 26 Q CB 1.564 30.431 28.738 0.216 0.000 1.222 26 Q HN 0.282 nan 8.270 nan 0.000 0.453 27 S N 1.286 117.217 115.700 0.386 0.000 2.501 27 S HA 0.756 5.225 4.470 -0.001 0.000 0.301 27 S C -0.869 174.049 174.600 0.530 0.000 1.096 27 S CA -0.795 57.597 58.200 0.320 0.000 1.063 27 S CB 0.792 64.068 63.200 0.125 0.000 1.042 27 S HN 0.594 nan 8.310 nan 0.000 0.494 28 W N 1.375 122.743 121.300 0.113 0.000 3.066 28 W HA 0.770 5.430 4.660 -0.001 0.000 0.330 28 W C -1.552 175.009 176.519 0.069 0.000 1.253 28 W CA -1.054 56.367 57.345 0.127 0.000 1.187 28 W CB 0.628 30.187 29.460 0.165 0.000 1.434 28 W HN 0.475 nan 8.180 nan 0.000 0.572 29 K N 1.422 121.934 120.400 0.187 0.000 2.164 29 K HA 0.379 4.699 4.320 -0.001 0.000 0.258 29 K C -0.768 175.928 176.600 0.161 0.000 0.951 29 K CA -0.200 56.114 56.287 0.044 0.000 0.844 29 K CB 1.440 33.962 32.500 0.038 0.000 1.099 29 K HN 0.398 nan 8.250 nan 0.000 0.435 30 E N 2.923 123.170 120.200 0.078 0.000 2.092 30 E HA 0.115 4.465 4.350 -0.001 0.000 0.271 30 E C -1.063 175.596 176.600 0.099 0.000 0.919 30 E CA -0.553 55.942 56.400 0.159 0.000 0.760 30 E CB 1.669 31.457 29.700 0.147 0.000 1.106 30 E HN 0.476 nan 8.360 nan 0.000 0.408 31 E N 2.313 122.575 120.200 0.102 0.000 2.014 31 E HA 0.187 4.537 4.350 -0.001 0.000 0.275 31 E C -0.974 175.661 176.600 0.058 0.000 0.997 31 E CA -0.485 55.952 56.400 0.061 0.000 0.804 31 E CB 0.692 30.418 29.700 0.044 0.000 1.090 31 E HN 0.106 nan 8.360 nan 0.000 0.401 32 V N 5.044 124.988 119.914 0.050 0.000 2.455 32 V HA 0.165 4.284 4.120 -0.001 0.000 0.273 32 V C -0.053 176.047 176.094 0.010 0.000 1.045 32 V CA -0.637 61.685 62.300 0.037 0.000 0.976 32 V CB 1.263 33.115 31.823 0.048 0.000 0.993 32 V HN 0.394 nan 8.190 nan 0.000 0.475 33 V N 5.356 125.241 119.914 -0.048 0.000 2.333 33 V HA 0.319 4.438 4.120 -0.001 0.000 0.274 33 V C 0.722 176.853 176.094 0.061 0.000 1.028 33 V CA -0.456 61.816 62.300 -0.047 0.000 0.851 33 V CB 1.372 33.037 31.823 -0.263 0.000 1.000 33 V HN 1.043 nan 8.190 nan 0.000 0.456 34 T N 1.957 116.577 114.554 0.109 0.000 2.788 34 T HA 0.332 4.682 4.350 -0.001 0.000 0.287 34 T C 1.365 176.194 174.700 0.215 0.000 1.007 34 T CA -0.463 61.719 62.100 0.137 0.000 1.005 34 T CB 1.474 70.399 68.868 0.095 0.000 1.012 34 T HN 0.186 nan 8.240 nan 0.000 0.530 35 V N 1.294 121.316 119.914 0.179 0.000 2.287 35 V HA -0.155 3.964 4.120 -0.001 0.000 0.248 35 V C 2.740 178.963 176.094 0.215 0.000 1.053 35 V CA 2.091 64.511 62.300 0.200 0.000 1.027 35 V CB -1.305 30.578 31.823 0.100 0.000 0.646 35 V HN 0.865 nan 8.190 nan 0.000 0.447 36 E N 0.773 121.059 120.200 0.143 0.000 2.097 36 E HA -0.192 4.157 4.350 -0.001 0.000 0.196 36 E C 2.291 178.971 176.600 0.133 0.000 1.000 36 E CA 2.102 58.570 56.400 0.114 0.000 0.804 36 E CB -0.796 28.950 29.700 0.077 0.000 0.740 36 E HN 0.670 nan 8.360 nan 0.000 0.454 37 T N -0.192 114.460 114.554 0.162 0.000 2.821 37 T HA -0.149 4.201 4.350 -0.001 0.000 0.267 37 T C 1.344 176.184 174.700 0.233 0.000 1.046 37 T CA 0.932 63.130 62.100 0.164 0.000 1.139 37 T CB -0.314 68.649 68.868 0.158 0.000 0.871 37 T HN 0.384 nan 8.240 nan 0.000 0.454 38 W N 1.990 123.349 121.300 0.100 0.000 2.409 38 W HA -0.066 4.593 4.660 -0.001 0.000 0.299 38 W C 1.956 178.531 176.519 0.094 0.000 1.203 38 W CA 0.661 58.086 57.345 0.133 0.000 1.298 38 W CB -0.018 29.620 29.460 0.297 0.000 1.127 38 W HN 0.297 nan 8.180 nan 0.000 0.528 39 Q N 0.019 119.929 119.800 0.183 0.000 2.291 39 Q HA -0.210 4.130 4.340 -0.001 0.000 0.205 39 Q C 1.817 177.805 176.000 -0.020 0.000 0.970 39 Q CA 0.999 56.835 55.803 0.055 0.000 0.876 39 Q CB -0.492 28.298 28.738 0.087 0.000 0.935 39 Q HN 0.393 nan 8.270 nan 0.000 0.455 40 E N 0.210 120.406 120.200 -0.008 0.000 2.208 40 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 40 E C 1.221 177.771 176.600 -0.083 0.000 0.988 40 E CA 1.148 57.532 56.400 -0.028 0.000 0.828 40 E CB 0.136 29.836 29.700 0.001 0.000 0.763 40 E HN 0.476 nan 8.360 nan 0.000 0.478 41 G N 0.303 109.004 108.800 -0.164 0.000 2.284 41 G HA2 -0.406 3.553 3.960 -0.001 0.000 0.230 41 G HA3 -0.406 3.553 3.960 -0.001 0.000 0.230 41 G C 1.309 176.085 174.900 -0.206 0.000 1.021 41 G CA 1.297 46.258 45.100 -0.232 0.000 0.619 41 G HN 0.491 nan 8.290 nan 0.000 0.510 42 S N 0.561 116.189 115.700 -0.120 0.000 2.359 42 S HA -0.054 4.416 4.470 -0.001 0.000 0.222 42 S C 2.293 176.844 174.600 -0.082 0.000 1.038 42 S CA 2.098 60.250 58.200 -0.080 0.000 1.051 42 S CB -0.425 62.755 63.200 -0.034 0.000 0.944 42 S HN 1.184 nan 8.310 nan 0.000 0.433 43 L N 2.062 123.250 121.223 -0.058 0.000 1.994 43 L HA 0.016 4.355 4.340 -0.001 0.000 0.208 43 L C 2.633 179.458 176.870 -0.075 0.000 1.071 43 L CA 2.252 57.104 54.840 0.019 0.000 0.745 43 L CB -1.018 41.148 42.059 0.180 0.000 0.892 43 L HN 0.438 nan 8.230 nan 0.000 0.431 44 K N -0.709 119.403 120.400 -0.481 0.000 2.020 44 K HA -0.248 4.071 4.320 -0.001 0.000 0.212 44 K C 1.972 178.413 176.600 -0.265 0.000 1.050 44 K CA 1.768 57.624 56.287 -0.719 0.000 0.929 44 K CB -0.380 31.367 32.500 -1.256 0.000 0.714 44 K HN 0.464 nan 8.250 nan 0.000 0.443 45 A N 0.700 123.384 122.820 -0.228 0.000 1.978 45 A HA -0.174 4.145 4.320 -0.001 0.000 0.220 45 A C 2.046 179.574 177.584 -0.093 0.000 1.170 45 A CA 2.281 54.236 52.037 -0.137 0.000 0.636 45 A CB -0.649 18.282 19.000 -0.115 0.000 0.810 45 A HN 0.600 nan 8.150 nan 0.000 0.448 46 S N -1.828 113.836 115.700 -0.060 0.000 2.527 46 S HA 0.030 4.500 4.470 -0.001 0.000 0.222 46 S C 0.671 175.250 174.600 -0.036 0.000 0.985 46 S CA 0.243 58.429 58.200 -0.023 0.000 0.921 46 S CB -1.052 62.164 63.200 0.028 0.000 0.772 46 S HN 0.446 nan 8.310 nan 0.000 0.529 47 C N 2.589 121.858 119.300 -0.051 0.000 2.585 47 C HA 0.371 4.831 4.460 -0.001 0.000 0.406 47 C C 1.897 176.587 174.990 -0.499 0.000 1.312 47 C CA -0.751 58.125 59.018 -0.237 0.000 1.924 47 C CB -0.007 27.776 27.740 0.073 0.000 2.578 47 C HN 0.625 nan 8.230 nan 0.000 0.580 48 L N 3.417 124.011 121.223 -1.048 0.000 1.997 48 L HA -0.188 4.152 4.340 -0.001 0.000 0.216 48 L C 1.368 177.846 176.870 -0.654 0.000 1.074 48 L CA 2.351 56.683 54.840 -0.848 0.000 0.763 48 L CB -0.549 40.860 42.059 -1.083 0.000 0.890 48 L HN 0.792 nan 8.230 nan 0.000 0.434 49 Y N -0.325 119.826 120.300 -0.249 0.000 2.607 49 Y HA 0.463 5.013 4.550 -0.001 0.000 0.266 49 Y C 1.625 177.520 175.900 -0.008 0.000 1.178 49 Y CA -0.168 57.885 58.100 -0.079 0.000 1.226 49 Y CB -0.218 38.229 38.460 -0.022 0.000 1.144 49 Y HN 0.274 nan 8.280 nan 0.000 0.528 50 G N 0.565 109.402 108.800 0.060 0.000 2.203 50 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.263 50 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.263 50 G C -0.004 175.134 174.900 0.397 0.000 1.012 50 G CA 0.345 45.530 45.100 0.142 0.000 0.749 50 G HN 0.444 nan 8.290 nan 0.000 0.512 51 Q N -1.491 118.556 119.800 0.412 0.000 2.495 51 Q HA 0.799 5.139 4.340 -0.001 0.000 0.287 51 Q C -0.105 176.131 176.000 0.393 0.000 1.078 51 Q CA -1.015 55.068 55.803 0.467 0.000 0.793 51 Q CB 1.951 30.883 28.738 0.323 0.000 1.459 51 Q HN 0.229 nan 8.270 nan 0.000 0.422 52 L N 1.672 123.032 121.223 0.228 0.000 2.332 52 L HA 0.630 4.969 4.340 -0.001 0.000 0.269 52 L C -2.120 174.924 176.870 0.290 0.000 1.016 52 L CA -2.127 52.821 54.840 0.180 0.000 0.809 52 L CB 1.337 43.285 42.059 -0.185 0.000 1.280 52 L HN 0.446 nan 8.230 nan 0.000 0.447 53 P HA 0.107 nan 4.420 nan 0.000 0.272 53 P C -1.481 175.875 177.300 0.093 0.000 1.223 53 P CA -0.373 62.751 63.100 0.041 0.000 0.784 53 P CB 1.224 32.767 31.700 -0.261 0.000 0.923 54 K N 2.087 122.514 120.400 0.044 0.000 2.270 54 K HA 0.476 4.796 4.320 -0.001 0.000 0.255 54 K C -1.796 174.775 176.600 -0.049 0.000 0.936 54 K CA -0.694 55.512 56.287 -0.134 0.000 0.809 54 K CB 0.966 33.426 32.500 -0.066 0.000 1.131 54 K HN 0.303 nan 8.250 nan 0.000 0.427 55 F N 2.538 122.300 119.950 -0.314 0.000 2.520 55 F HA 0.365 4.892 4.527 -0.000 0.000 0.322 55 F C -0.927 174.771 175.800 -0.170 0.000 1.103 55 F CA -0.425 57.459 58.000 -0.193 0.000 0.926 55 F CB 2.247 41.135 39.000 -0.187 0.000 1.154 55 F HN 0.539 nan 8.300 nan 0.000 0.453 56 Q N 3.466 122.885 119.800 -0.635 0.000 2.333 56 Q HA 0.307 4.647 4.340 -0.001 0.000 0.267 56 Q C -1.831 173.840 176.000 -0.549 0.000 1.012 56 Q CA -0.673 54.872 55.803 -0.430 0.000 0.824 56 Q CB 1.685 30.264 28.738 -0.266 0.000 1.290 56 Q HN 0.529 nan 8.270 nan 0.000 0.449 57 D N 2.916 123.172 120.400 -0.240 0.000 2.375 57 D HA 0.374 5.014 4.640 -0.001 0.000 0.259 57 D C 0.481 176.742 176.300 -0.065 0.000 1.235 57 D CA 0.701 54.664 54.000 -0.063 0.000 0.924 57 D CB 0.489 41.452 40.800 0.272 0.000 1.143 57 D HN 0.722 nan 8.370 nan 0.000 0.529 58 G N 4.366 113.098 108.800 -0.113 0.000 2.591 58 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.298 58 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.298 58 G C 0.763 175.623 174.900 -0.067 0.000 1.195 58 G CA 0.475 45.525 45.100 -0.083 0.000 0.989 58 G HN 0.492 nan 8.290 nan 0.000 0.551 59 D N 0.579 120.953 120.400 -0.043 0.000 2.349 59 D HA 0.231 4.870 4.640 -0.001 0.000 0.224 59 D C 1.107 177.385 176.300 -0.036 0.000 1.029 59 D CA 0.069 54.048 54.000 -0.036 0.000 0.879 59 D CB 0.094 40.881 40.800 -0.022 0.000 0.906 59 D HN 0.315 nan 8.370 nan 0.000 0.528 60 L N 0.927 122.126 121.223 -0.041 0.000 2.290 60 L HA 0.275 4.615 4.340 -0.001 0.000 0.284 60 L C -0.504 176.317 176.870 -0.081 0.000 1.078 60 L CA 0.156 54.966 54.840 -0.051 0.000 0.815 60 L CB 1.130 43.156 42.059 -0.055 0.000 1.162 60 L HN -0.161 nan 8.230 nan 0.000 0.435 61 T N 6.224 120.732 114.554 -0.077 0.000 2.786 61 T HA 0.554 4.903 4.350 -0.001 0.000 0.283 61 T C -0.181 174.431 174.700 -0.147 0.000 0.992 61 T CA -0.334 61.688 62.100 -0.129 0.000 0.954 61 T CB 1.229 70.044 68.868 -0.089 0.000 0.934 61 T HN 0.384 nan 8.240 nan 0.000 0.440 62 L N 2.863 123.955 121.223 -0.218 0.000 2.323 62 L HA 0.728 5.068 4.340 -0.001 0.000 0.265 62 L C -1.177 175.463 176.870 -0.383 0.000 1.012 62 L CA -1.182 53.561 54.840 -0.161 0.000 0.820 62 L CB 1.716 43.730 42.059 -0.076 0.000 1.334 62 L HN 0.592 nan 8.230 nan 0.000 0.427 63 Y N -0.657 119.688 120.300 0.075 0.000 2.638 63 Y HA 0.495 5.044 4.550 -0.001 0.000 0.339 63 Y C -0.839 175.122 175.900 0.102 0.000 1.084 63 Y CA -0.803 57.364 58.100 0.113 0.000 1.068 63 Y CB 1.708 40.266 38.460 0.163 0.000 1.294 63 Y HN 0.430 nan 8.280 nan 0.000 0.480 64 Q N 0.091 120.043 119.800 0.255 0.000 2.804 64 Q HA -0.127 4.212 4.340 -0.001 0.000 0.164 64 Q C 0.812 176.805 176.000 -0.012 0.000 1.455 64 Q CA 0.593 56.463 55.803 0.112 0.000 0.430 64 Q CB -0.823 27.979 28.738 0.107 0.000 0.615 64 Q HN 1.005 nan 8.270 nan 0.000 0.320 65 S N 1.338 117.009 115.700 -0.048 0.000 2.374 65 S HA -0.193 4.276 4.470 -0.001 0.000 0.227 65 S C 1.153 175.659 174.600 -0.157 0.000 1.037 65 S CA 1.534 59.655 58.200 -0.132 0.000 1.024 65 S CB 0.002 63.134 63.200 -0.114 0.000 0.861 65 S HN 0.647 nan 8.310 nan 0.000 0.456 66 N N 1.136 119.775 118.700 -0.101 0.000 2.331 66 N HA -0.008 4.732 4.740 -0.001 0.000 0.180 66 N C 1.600 176.998 175.510 -0.186 0.000 1.019 66 N CA 1.467 54.445 53.050 -0.119 0.000 0.881 66 N CB -0.677 37.786 38.487 -0.040 0.000 0.972 66 N HN 0.507 nan 8.380 nan 0.000 0.435 67 T N 1.666 116.142 114.554 -0.131 0.000 2.812 67 T HA 0.086 4.435 4.350 -0.001 0.000 0.264 67 T C 2.128 176.713 174.700 -0.191 0.000 1.042 67 T CA 0.471 62.502 62.100 -0.115 0.000 1.140 67 T CB 0.046 68.897 68.868 -0.028 0.000 0.870 67 T HN 0.153 nan 8.240 nan 0.000 0.445 68 I N 0.743 121.153 120.570 -0.268 0.000 2.179 68 I HA -0.123 4.047 4.170 -0.001 0.000 0.242 68 I C 2.247 178.080 176.117 -0.473 0.000 1.088 68 I CA 1.153 62.184 61.300 -0.448 0.000 1.357 68 I CB -0.428 37.173 38.000 -0.664 0.000 1.051 68 I HN 0.178 nan 8.210 nan 0.000 0.409 69 L N 0.285 121.233 121.223 -0.458 0.000 2.046 69 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 69 L C 2.817 179.167 176.870 -0.866 0.000 1.077 69 L CA 1.510 56.034 54.840 -0.528 0.000 0.747 69 L CB -0.512 41.335 42.059 -0.354 0.000 0.896 69 L HN 0.177 nan 8.230 nan 0.000 0.432 70 R N -1.418 118.527 120.500 -0.925 0.000 2.115 70 R HA -0.177 4.162 4.340 -0.001 0.000 0.230 70 R C 2.246 178.327 176.300 -0.365 0.000 1.111 70 R CA 1.204 56.722 56.100 -0.970 0.000 0.976 70 R CB -0.486 29.493 30.300 -0.535 0.000 0.870 70 R HN 0.399 nan 8.270 nan 0.000 0.445 71 H N 0.944 119.819 119.070 -0.325 0.000 2.293 71 H HA -0.079 4.476 4.556 -0.001 0.000 0.300 71 H C 1.711 176.948 175.328 -0.152 0.000 1.082 71 H CA 1.431 57.378 56.048 -0.168 0.000 1.308 71 H CB -0.068 29.605 29.762 -0.148 0.000 1.375 71 H HN -0.041 nan 8.280 nan 0.000 0.495 72 L N 0.335 121.329 121.223 -0.381 0.000 2.131 72 L HA -0.001 4.338 4.340 -0.001 0.000 0.210 72 L C 2.728 179.442 176.870 -0.259 0.000 1.092 72 L CA 1.777 56.379 54.840 -0.396 0.000 0.759 72 L CB -1.432 40.356 42.059 -0.451 0.000 0.903 72 L HN 0.578 nan 8.230 nan 0.000 0.435 73 G N -0.052 108.600 108.800 -0.246 0.000 2.404 73 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.215 73 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.215 73 G C 1.715 176.691 174.900 0.126 0.000 1.174 73 G CA 0.801 45.875 45.100 -0.043 0.000 0.780 73 G HN 0.502 nan 8.290 nan 0.000 0.537 74 R N -0.899 119.701 120.500 0.167 0.000 2.119 74 R HA 0.119 4.458 4.340 -0.001 0.000 0.222 74 R C 2.182 178.500 176.300 0.030 0.000 1.088 74 R CA 1.665 57.879 56.100 0.189 0.000 0.984 74 R CB -0.874 29.526 30.300 0.167 0.000 0.884 74 R HN 0.146 nan 8.270 nan 0.000 0.447 75 T N 0.712 115.220 114.554 -0.078 0.000 2.904 75 T HA 0.079 4.429 4.350 -0.001 0.000 0.267 75 T C 1.056 175.726 174.700 -0.050 0.000 1.059 75 T CA 0.673 62.711 62.100 -0.103 0.000 1.137 75 T CB 0.074 68.781 68.868 -0.268 0.000 0.879 75 T HN 0.042 nan 8.240 nan 0.000 0.467 76 L N 0.366 121.558 121.223 -0.051 0.000 2.607 76 L HA 0.415 4.755 4.340 -0.001 0.000 0.228 76 L C 1.614 178.487 176.870 0.004 0.000 1.123 76 L CA 0.386 55.212 54.840 -0.023 0.000 0.890 76 L CB -0.584 41.444 42.059 -0.052 0.000 1.103 76 L HN 0.391 nan 8.230 nan 0.000 0.468 77 G N 0.636 109.452 108.800 0.028 0.000 2.225 77 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.264 77 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.264 77 G C 0.298 175.231 174.900 0.055 0.000 1.060 77 G CA 0.339 45.467 45.100 0.046 0.000 0.833 77 G HN 0.324 nan 8.290 nan 0.000 0.498 78 L N -0.878 120.403 121.223 0.097 0.000 2.999 78 L HA 0.435 4.774 4.340 -0.001 0.000 0.263 78 L C 0.098 177.084 176.870 0.193 0.000 1.320 78 L CA -0.709 54.184 54.840 0.088 0.000 0.913 78 L CB 0.371 42.484 42.059 0.089 0.000 1.296 78 L HN 0.166 nan 8.230 nan 0.000 0.546 79 Y N 1.190 121.538 120.300 0.081 0.000 2.720 79 Y HA 0.526 5.076 4.550 -0.001 0.000 0.264 79 Y C 0.708 176.632 175.900 0.040 0.000 0.989 79 Y CA -0.578 57.600 58.100 0.130 0.000 1.100 79 Y CB 0.764 39.337 38.460 0.187 0.000 1.196 79 Y HN 0.387 nan 8.280 nan 0.000 0.631 80 G N 1.670 110.576 108.800 0.176 0.000 2.758 80 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.686 80 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.686 80 G C 0.615 175.552 174.900 0.061 0.000 1.389 80 G CA -0.124 45.034 45.100 0.096 0.000 0.845 80 G HN 0.504 nan 8.290 nan 0.000 0.572 81 K N -0.409 120.012 120.400 0.034 0.000 2.356 81 K HA 0.276 4.596 4.320 -0.001 0.000 0.195 81 K C 0.504 177.111 176.600 0.011 0.000 1.037 81 K CA 1.479 57.779 56.287 0.020 0.000 1.014 81 K CB 0.237 32.748 32.500 0.018 0.000 0.815 81 K HN 0.838 nan 8.250 nan 0.000 0.507 82 D N -1.004 119.402 120.400 0.009 0.000 2.759 82 D HA 0.018 4.658 4.640 -0.001 0.000 0.321 82 D C 0.391 176.684 176.300 -0.012 0.000 1.267 82 D CA -0.790 53.207 54.000 -0.004 0.000 0.933 82 D CB 0.600 41.400 40.800 -0.000 0.000 1.431 82 D HN -0.116 nan 8.370 nan 0.000 0.504 83 Q N -0.774 119.013 119.800 -0.021 0.000 2.096 83 Q HA -0.230 4.109 4.340 -0.001 0.000 0.204 83 Q C 1.802 177.798 176.000 -0.006 0.000 0.982 83 Q CA 1.771 57.557 55.803 -0.028 0.000 0.850 83 Q CB -0.030 28.692 28.738 -0.027 0.000 0.901 83 Q HN 0.602 nan 8.270 nan 0.000 0.422 84 Q N 0.913 120.714 119.800 0.002 0.000 2.046 84 Q HA -0.225 4.115 4.340 -0.001 0.000 0.200 84 Q C 1.832 177.845 176.000 0.021 0.000 0.975 84 Q CA 1.429 57.239 55.803 0.010 0.000 0.836 84 Q CB 0.071 28.813 28.738 0.007 0.000 0.896 84 Q HN 0.339 nan 8.270 nan 0.000 0.428 85 E N -0.508 119.706 120.200 0.024 0.000 2.077 85 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 85 E C 1.811 178.453 176.600 0.069 0.000 0.989 85 E CA 0.981 57.402 56.400 0.036 0.000 0.800 85 E CB -0.135 29.585 29.700 0.033 0.000 0.746 85 E HN 0.493 nan 8.360 nan 0.000 0.452 86 A N 0.988 123.856 122.820 0.081 0.000 1.908 86 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 86 A C 2.352 180.054 177.584 0.196 0.000 1.181 86 A CA 1.862 53.999 52.037 0.166 0.000 0.627 86 A CB -0.754 18.218 19.000 -0.047 0.000 0.818 86 A HN 0.388 nan 8.150 nan 0.000 0.445 87 A N -0.348 122.530 122.820 0.097 0.000 1.930 87 A HA 0.022 4.341 4.320 -0.001 0.000 0.217 87 A C 2.137 179.764 177.584 0.072 0.000 1.175 87 A CA 1.368 53.457 52.037 0.087 0.000 0.627 87 A CB -0.529 18.498 19.000 0.046 0.000 0.815 87 A HN 0.477 nan 8.150 nan 0.000 0.443 88 L N -0.522 120.730 121.223 0.049 0.000 2.093 88 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 88 L C 2.468 179.340 176.870 0.003 0.000 1.085 88 L CA 0.937 55.789 54.840 0.020 0.000 0.755 88 L CB -0.664 41.400 42.059 0.009 0.000 0.904 88 L HN 0.232 nan 8.230 nan 0.000 0.435 89 V N -0.180 119.737 119.914 0.004 0.000 2.407 89 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 89 V C 2.122 178.149 176.094 -0.112 0.000 1.055 89 V CA 1.808 64.035 62.300 -0.123 0.000 1.049 89 V CB -0.492 31.229 31.823 -0.170 0.000 0.662 89 V HN 0.417 nan 8.190 nan 0.000 0.455 90 D N -0.583 119.862 120.400 0.075 0.000 2.117 90 D HA -0.185 4.455 4.640 -0.001 0.000 0.198 90 D C 2.059 178.404 176.300 0.076 0.000 0.982 90 D CA 1.480 55.563 54.000 0.138 0.000 0.828 90 D CB -0.260 40.660 40.800 0.200 0.000 0.967 90 D HN 0.385 nan 8.370 nan 0.000 0.464 91 M N 0.357 119.987 119.600 0.050 0.000 2.149 91 M HA -0.166 4.313 4.480 -0.001 0.000 0.261 91 M C 1.819 178.139 176.300 0.034 0.000 1.064 91 M CA 1.164 56.483 55.300 0.031 0.000 1.102 91 M CB 0.153 32.759 32.600 0.010 0.000 1.369 91 M HN -0.145 nan 8.290 nan 0.000 0.408 92 V N 0.748 120.677 119.914 0.026 0.000 2.270 92 V HA -0.266 3.854 4.120 -0.001 0.000 0.245 92 V C 1.991 178.147 176.094 0.102 0.000 1.043 92 V CA 2.263 64.611 62.300 0.080 0.000 1.014 92 V CB -1.103 30.727 31.823 0.011 0.000 0.645 92 V HN 0.563 nan 8.190 nan 0.000 0.447 93 N N 0.287 118.996 118.700 0.015 0.000 2.104 93 N HA -0.193 4.547 4.740 -0.001 0.000 0.190 93 N C 1.469 177.037 175.510 0.097 0.000 1.024 93 N CA 1.583 54.662 53.050 0.048 0.000 0.853 93 N CB -0.191 38.360 38.487 0.106 0.000 1.008 93 N HN 0.424 nan 8.380 nan 0.000 0.424 94 D N -1.010 119.447 120.400 0.096 0.000 2.144 94 D HA -0.058 4.582 4.640 -0.001 0.000 0.199 94 D C 1.842 178.201 176.300 0.100 0.000 0.984 94 D CA 1.265 55.318 54.000 0.088 0.000 0.834 94 D CB -0.773 40.069 40.800 0.069 0.000 0.955 94 D HN 0.437 nan 8.370 nan 0.000 0.465 95 G N 0.352 109.229 108.800 0.130 0.000 2.402 95 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.216 95 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.216 95 G C 1.840 176.925 174.900 0.307 0.000 1.162 95 G CA 0.600 45.811 45.100 0.185 0.000 0.777 95 G HN 0.230 nan 8.290 nan 0.000 0.539 96 V N 0.978 121.043 119.914 0.252 0.000 2.343 96 V HA -0.165 3.955 4.120 -0.001 0.000 0.247 96 V C 2.679 178.823 176.094 0.084 0.000 1.051 96 V CA 2.308 64.651 62.300 0.071 0.000 1.036 96 V CB -0.273 31.510 31.823 -0.066 0.000 0.654 96 V HN 0.496 nan 8.190 nan 0.000 0.451 97 E N 0.721 120.977 120.200 0.092 0.000 2.077 97 E HA -0.232 4.118 4.350 -0.001 0.000 0.193 97 E C 1.736 178.398 176.600 0.105 0.000 0.989 97 E CA 1.765 58.217 56.400 0.087 0.000 0.800 97 E CB -0.377 29.368 29.700 0.075 0.000 0.746 97 E HN 0.598 nan 8.360 nan 0.000 0.452 98 D N -0.233 120.233 120.400 0.110 0.000 2.097 98 D HA -0.154 4.486 4.640 -0.001 0.000 0.195 98 D C 1.856 178.241 176.300 0.143 0.000 0.989 98 D CA 1.048 55.113 54.000 0.109 0.000 0.827 98 D CB -0.380 40.472 40.800 0.086 0.000 0.966 98 D HN 0.228 nan 8.370 nan 0.000 0.456 99 L N 0.777 122.096 121.223 0.161 0.000 2.093 99 L HA -0.033 4.306 4.340 -0.001 0.000 0.208 99 L C 2.204 179.244 176.870 0.284 0.000 1.085 99 L CA 1.441 56.402 54.840 0.202 0.000 0.755 99 L CB -0.364 41.785 42.059 0.151 0.000 0.904 99 L HN -0.126 nan 8.230 nan 0.000 0.435 100 R N -1.389 119.237 120.500 0.211 0.000 2.081 100 R HA -0.190 4.150 4.340 -0.001 0.000 0.235 100 R C 2.315 178.786 176.300 0.284 0.000 1.131 100 R CA 1.944 58.178 56.100 0.222 0.000 0.960 100 R CB -0.644 29.732 30.300 0.125 0.000 0.856 100 R HN 0.502 nan 8.270 nan 0.000 0.436 101 C N 0.723 120.152 119.300 0.216 0.000 2.425 101 C HA -0.022 4.438 4.460 -0.001 0.000 0.277 101 C C 2.397 177.522 174.990 0.225 0.000 1.280 101 C CA 0.760 59.892 59.018 0.191 0.000 1.744 101 C CB -0.569 27.251 27.740 0.133 0.000 1.989 101 C HN 0.512 nan 8.230 nan 0.000 0.491 102 K N -0.500 120.067 120.400 0.279 0.000 2.057 102 K HA -0.153 4.166 4.320 -0.001 0.000 0.206 102 K C 1.940 178.769 176.600 0.382 0.000 1.050 102 K CA 1.495 57.986 56.287 0.341 0.000 0.935 102 K CB -0.379 32.362 32.500 0.403 0.000 0.715 102 K HN 0.662 nan 8.250 nan 0.000 0.439 103 Y N 1.737 122.203 120.300 0.277 0.000 2.145 103 Y HA -0.189 4.361 4.550 -0.001 0.000 0.286 103 Y C 1.869 177.756 175.900 -0.023 0.000 1.145 103 Y CA 1.393 59.514 58.100 0.036 0.000 1.148 103 Y CB -0.198 38.348 38.460 0.143 0.000 0.981 103 Y HN -0.087 nan 8.280 nan 0.000 0.507 104 I N -0.580 120.150 120.570 0.266 0.000 2.286 104 I HA -0.316 3.854 4.170 -0.001 0.000 0.248 104 I C 2.795 179.014 176.117 0.170 0.000 1.115 104 I CA 1.592 63.030 61.300 0.230 0.000 1.392 104 I CB -0.586 37.600 38.000 0.311 0.000 1.065 104 I HN 0.280 nan 8.210 nan 0.000 0.418 105 S N 0.942 116.715 115.700 0.121 0.000 2.356 105 S HA -0.201 4.269 4.470 -0.001 0.000 0.223 105 S C 2.013 176.621 174.600 0.014 0.000 1.032 105 S CA 1.462 59.718 58.200 0.093 0.000 1.005 105 S CB -0.322 62.940 63.200 0.103 0.000 0.867 105 S HN 0.340 nan 8.310 nan 0.000 0.449 106 L N 1.999 123.155 121.223 -0.111 0.000 1.970 106 L HA -0.057 4.283 4.340 -0.001 0.000 0.212 106 L C 2.115 178.878 176.870 -0.179 0.000 1.071 106 L CA 1.831 56.535 54.840 -0.227 0.000 0.751 106 L CB -0.742 40.970 42.059 -0.578 0.000 0.889 106 L HN 0.305 nan 8.230 nan 0.000 0.432 107 I N -0.878 119.507 120.570 -0.308 0.000 2.151 107 I HA -0.347 3.823 4.170 -0.001 0.000 0.243 107 I C 2.463 178.335 176.117 -0.408 0.000 1.080 107 I CA 1.973 63.041 61.300 -0.386 0.000 1.339 107 I CB -1.408 36.168 38.000 -0.707 0.000 1.039 107 I HN 0.351 nan 8.210 nan 0.000 0.409 108 Y N 0.062 120.304 120.300 -0.097 0.000 2.503 108 Y HA 0.006 4.556 4.550 -0.001 0.000 0.277 108 Y C 2.625 178.504 175.900 -0.035 0.000 1.102 108 Y CA 0.811 58.872 58.100 -0.066 0.000 1.261 108 Y CB -0.538 37.887 38.460 -0.058 0.000 1.096 108 Y HN 0.043 nan 8.280 nan 0.000 0.546 109 T N -0.045 114.573 114.554 0.108 0.000 2.837 109 T HA -0.030 4.320 4.350 -0.001 0.000 0.248 109 T C 0.435 175.157 174.700 0.037 0.000 1.033 109 T CA 1.184 63.324 62.100 0.067 0.000 1.150 109 T CB -0.346 68.558 68.868 0.060 0.000 0.865 109 T HN 0.502 nan 8.240 nan 0.000 0.425 110 N N -0.308 118.403 118.700 0.018 0.000 2.700 110 N HA 0.203 4.943 4.740 -0.001 0.000 0.242 110 N C 0.169 175.665 175.510 -0.024 0.000 1.541 110 N CA -0.444 52.611 53.050 0.008 0.000 0.764 110 N CB -0.215 38.274 38.487 0.004 0.000 1.319 110 N HN 0.090 nan 8.380 nan 0.000 0.518 111 Y N 1.390 121.620 120.300 -0.116 0.000 2.049 111 Y HA -0.214 4.335 4.550 -0.001 0.000 0.277 111 Y C 1.893 177.734 175.900 -0.098 0.000 1.143 111 Y CA 1.993 60.002 58.100 -0.153 0.000 1.115 111 Y CB 0.094 38.437 38.460 -0.195 0.000 0.975 111 Y HN 0.360 nan 8.280 nan 0.000 0.487 112 E N 0.337 120.567 120.200 0.049 0.000 2.033 112 E HA -0.261 4.089 4.350 -0.001 0.000 0.199 112 E C 2.345 178.901 176.600 -0.074 0.000 1.011 112 E CA 1.950 58.352 56.400 0.003 0.000 0.815 112 E CB -0.771 28.968 29.700 0.065 0.000 0.755 112 E HN 0.576 nan 8.360 nan 0.000 0.451 113 A N 0.030 122.823 122.820 -0.045 0.000 1.872 113 A HA 0.019 4.338 4.320 -0.001 0.000 0.214 113 A C 2.332 179.885 177.584 -0.052 0.000 1.187 113 A CA 1.577 53.592 52.037 -0.037 0.000 0.614 113 A CB -0.896 18.096 19.000 -0.014 0.000 0.826 113 A HN 0.336 nan 8.150 nan 0.000 0.442 114 G N -0.895 107.865 108.800 -0.067 0.000 2.920 114 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.208 114 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.208 114 G C 1.341 176.197 174.900 -0.073 0.000 1.159 114 G CA 0.733 45.805 45.100 -0.046 0.000 0.784 114 G HN 0.555 nan 8.290 nan 0.000 0.535 115 K N 0.766 121.049 120.400 -0.196 0.000 2.009 115 K HA -0.130 4.189 4.320 -0.001 0.000 0.210 115 K C 1.801 178.364 176.600 -0.060 0.000 1.049 115 K CA 1.607 57.742 56.287 -0.254 0.000 0.929 115 K CB -0.090 32.109 32.500 -0.501 0.000 0.714 115 K HN 0.114 nan 8.250 nan 0.000 0.440 116 D N 1.035 121.407 120.400 -0.046 0.000 2.104 116 D HA -0.170 4.469 4.640 -0.001 0.000 0.194 116 D C 1.643 177.964 176.300 0.036 0.000 0.994 116 D CA 1.239 55.240 54.000 0.001 0.000 0.830 116 D CB -0.315 40.482 40.800 -0.006 0.000 0.959 116 D HN 0.289 nan 8.370 nan 0.000 0.452 117 D N -0.178 120.245 120.400 0.038 0.000 2.097 117 D HA -0.169 4.471 4.640 -0.001 0.000 0.195 117 D C 1.962 178.309 176.300 0.078 0.000 0.989 117 D CA 0.634 54.662 54.000 0.048 0.000 0.827 117 D CB -0.582 40.244 40.800 0.043 0.000 0.966 117 D HN 0.298 nan 8.370 nan 0.000 0.456 118 Y N 1.491 121.787 120.300 -0.007 0.000 2.128 118 Y HA -0.250 4.300 4.550 -0.001 0.000 0.284 118 Y C 2.251 178.182 175.900 0.053 0.000 1.154 118 Y CA 1.274 59.389 58.100 0.025 0.000 1.149 118 Y CB -0.222 38.243 38.460 0.008 0.000 0.976 118 Y HN -0.197 nan 8.280 nan 0.000 0.505 119 V N 0.576 120.610 119.914 0.199 0.000 2.515 119 V HA -0.290 3.830 4.120 -0.001 0.000 0.250 119 V C 2.091 178.218 176.094 0.054 0.000 1.058 119 V CA 2.159 64.543 62.300 0.141 0.000 1.064 119 V CB -0.538 31.364 31.823 0.132 0.000 0.675 119 V HN 0.370 nan 8.190 nan 0.000 0.461 120 K N 0.673 121.091 120.400 0.030 0.000 2.057 120 K HA -0.041 4.278 4.320 -0.001 0.000 0.206 120 K C 2.238 178.831 176.600 -0.011 0.000 1.050 120 K CA 1.458 57.753 56.287 0.013 0.000 0.935 120 K CB -0.358 32.148 32.500 0.011 0.000 0.715 120 K HN 0.457 nan 8.250 nan 0.000 0.439 121 A N 1.486 124.274 122.820 -0.053 0.000 2.067 121 A HA -0.024 4.296 4.320 -0.001 0.000 0.217 121 A C 2.013 179.527 177.584 -0.116 0.000 1.156 121 A CA 0.541 52.526 52.037 -0.088 0.000 0.683 121 A CB -0.474 18.453 19.000 -0.122 0.000 0.808 121 A HN 0.179 nan 8.150 nan 0.000 0.455 122 L N 0.255 121.395 121.223 -0.140 0.000 2.010 122 L HA -0.189 4.150 4.340 -0.001 0.000 0.219 122 L C -0.277 176.585 176.870 -0.013 0.000 1.077 122 L CA 2.419 57.192 54.840 -0.112 0.000 0.773 122 L CB -1.198 40.861 42.059 0.000 0.000 0.892 122 L HN 0.308 nan 8.230 nan 0.000 0.436 123 P HA -0.148 nan 4.420 nan 0.000 0.216 123 P C 1.458 178.852 177.300 0.156 0.000 1.150 123 P CA 1.973 65.233 63.100 0.267 0.000 0.837 123 P CB -0.259 31.596 31.700 0.260 0.000 0.786 124 G N 0.026 108.854 108.800 0.046 0.000 2.443 124 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.219 124 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.219 124 G C 1.625 176.483 174.900 -0.070 0.000 1.131 124 G CA 0.399 45.496 45.100 -0.005 0.000 0.775 124 G HN 0.230 nan 8.290 nan 0.000 0.547 125 Q N -0.219 119.527 119.800 -0.091 0.000 2.331 125 Q HA 0.200 4.539 4.340 -0.001 0.000 0.203 125 Q C 2.561 178.497 176.000 -0.107 0.000 0.944 125 Q CA 0.398 56.135 55.803 -0.109 0.000 0.892 125 Q CB 0.039 28.702 28.738 -0.125 0.000 0.983 125 Q HN 0.496 nan 8.270 nan 0.000 0.482 126 L N -0.158 120.952 121.223 -0.188 0.000 2.249 126 L HA -0.006 4.333 4.340 -0.001 0.000 0.207 126 L C 2.291 178.872 176.870 -0.481 0.000 1.090 126 L CA 0.297 54.950 54.840 -0.312 0.000 0.802 126 L CB -0.201 41.475 42.059 -0.639 0.000 0.947 126 L HN 0.063 nan 8.230 nan 0.000 0.453 127 K N 0.781 120.930 120.400 -0.419 0.000 2.052 127 K HA -0.223 4.097 4.320 -0.001 0.000 0.215 127 K C -0.530 175.915 176.600 -0.258 0.000 1.053 127 K CA 2.186 58.336 56.287 -0.228 0.000 0.934 127 K CB -0.994 31.483 32.500 -0.038 0.000 0.717 127 K HN 0.141 nan 8.250 nan 0.000 0.450 128 P HA -0.177 nan 4.420 nan 0.000 0.216 128 P C 0.785 177.772 177.300 -0.523 0.000 1.154 128 P CA 1.464 64.257 63.100 -0.511 0.000 0.865 128 P CB -0.035 31.201 31.700 -0.773 0.000 0.789 129 F N -0.625 119.194 119.950 -0.218 0.000 2.259 129 F HA -0.075 4.451 4.527 -0.001 0.000 0.298 129 F C 2.443 178.096 175.800 -0.244 0.000 1.088 129 F CA 1.012 58.867 58.000 -0.241 0.000 1.358 129 F CB -1.256 37.578 39.000 -0.277 0.000 1.040 129 F HN -0.058 nan 8.300 nan 0.000 0.505 130 E N 0.408 120.550 120.200 -0.097 0.000 2.072 130 E HA -0.144 4.206 4.350 -0.001 0.000 0.191 130 E C 2.084 178.657 176.600 -0.045 0.000 0.985 130 E CA 2.004 58.371 56.400 -0.055 0.000 0.801 130 E CB -0.539 29.181 29.700 0.034 0.000 0.750 130 E HN 0.213 nan 8.360 nan 0.000 0.452 131 T N 0.875 115.386 114.554 -0.071 0.000 2.708 131 T HA -0.112 4.238 4.350 -0.001 0.000 0.266 131 T C 1.821 176.477 174.700 -0.073 0.000 1.037 131 T CA 1.353 63.413 62.100 -0.066 0.000 1.146 131 T CB -0.302 68.513 68.868 -0.089 0.000 0.865 131 T HN 0.119 nan 8.240 nan 0.000 0.435 132 L N 0.269 121.434 121.223 -0.097 0.000 2.012 132 L HA -0.117 4.223 4.340 -0.001 0.000 0.210 132 L C 2.443 179.271 176.870 -0.070 0.000 1.073 132 L CA 0.813 55.605 54.840 -0.081 0.000 0.748 132 L CB -0.541 41.472 42.059 -0.075 0.000 0.891 132 L HN 0.215 nan 8.230 nan 0.000 0.431 133 L N -0.063 121.106 121.223 -0.090 0.000 2.017 133 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 133 L C 2.940 179.778 176.870 -0.053 0.000 1.073 133 L CA 2.248 57.031 54.840 -0.095 0.000 0.745 133 L CB -1.152 40.825 42.059 -0.137 0.000 0.894 133 L HN 0.419 nan 8.230 nan 0.000 0.432 134 S N -1.465 114.211 115.700 -0.039 0.000 2.440 134 S HA -0.240 4.230 4.470 -0.001 0.000 0.238 134 S C 1.671 176.257 174.600 -0.023 0.000 1.010 134 S CA 1.096 59.282 58.200 -0.023 0.000 0.972 134 S CB -0.465 62.727 63.200 -0.014 0.000 0.774 134 S HN 0.618 nan 8.310 nan 0.000 0.501 135 Q N 0.681 120.464 119.800 -0.029 0.000 2.360 135 Q HA 0.280 4.619 4.340 -0.001 0.000 0.202 135 Q C -0.085 175.904 176.000 -0.018 0.000 0.915 135 Q CA 0.013 55.802 55.803 -0.024 0.000 0.943 135 Q CB 0.060 28.782 28.738 -0.028 0.000 1.064 135 Q HN 0.524 nan 8.270 nan 0.000 0.511 136 N N 0.799 119.487 118.700 -0.020 0.000 2.569 136 N HA 0.072 4.812 4.740 -0.001 0.000 0.254 136 N C -1.121 174.382 175.510 -0.011 0.000 1.004 136 N CA -0.136 52.909 53.050 -0.009 0.000 0.904 136 N CB 0.429 38.915 38.487 -0.002 0.000 1.165 136 N HN -0.016 nan 8.380 nan 0.000 0.513 137 Q N 2.261 122.057 119.800 -0.007 0.000 2.435 137 Q HA -0.210 4.129 4.340 -0.001 0.000 0.286 137 Q C 0.637 176.625 176.000 -0.019 0.000 1.229 137 Q CA 0.878 56.674 55.803 -0.011 0.000 0.884 137 Q CB -1.722 27.009 28.738 -0.011 0.000 1.245 137 Q HN 1.011 nan 8.270 nan 0.000 0.488 138 G N -1.550 107.240 108.800 -0.017 0.000 2.225 138 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.267 138 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.267 138 G C 0.792 175.680 174.900 -0.021 0.000 1.024 138 G CA 0.795 45.884 45.100 -0.017 0.000 0.784 138 G HN 1.581 nan 8.290 nan 0.000 0.507 139 G N -1.113 107.670 108.800 -0.029 0.000 2.166 139 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.260 139 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.260 139 G C 1.162 176.043 174.900 -0.031 0.000 0.986 139 G CA 1.343 46.423 45.100 -0.034 0.000 0.683 139 G HN 0.828 nan 8.290 nan 0.000 0.527 140 K N 0.252 120.623 120.400 -0.049 0.000 2.459 140 K HA 0.103 4.423 4.320 -0.001 0.000 0.193 140 K C 2.136 178.639 176.600 -0.163 0.000 1.030 140 K CA 1.553 57.795 56.287 -0.076 0.000 1.026 140 K CB -0.140 32.324 32.500 -0.060 0.000 0.809 140 K HN 0.758 nan 8.250 nan 0.000 0.504 141 T N -2.320 112.114 114.554 -0.200 0.000 2.435 141 T HA 0.366 4.716 4.350 -0.001 0.000 0.177 141 T C 0.576 174.867 174.700 -0.682 0.000 0.716 141 T CA -0.332 61.483 62.100 -0.475 0.000 1.523 141 T CB -0.100 68.618 68.868 -0.249 0.000 2.878 141 T HN -0.111 nan 8.240 nan 0.000 0.405 142 F N -0.772 119.219 119.950 0.069 0.000 2.671 142 F HA 0.656 5.182 4.527 -0.001 0.000 0.373 142 F C 1.287 177.127 175.800 0.066 0.000 1.122 142 F CA -1.435 56.637 58.000 0.121 0.000 1.082 142 F CB 0.484 39.499 39.000 0.025 0.000 1.399 142 F HN 0.150 nan 8.300 nan 0.000 0.509 143 I N 0.304 121.028 120.570 0.257 0.000 2.394 143 I HA 0.028 4.198 4.170 -0.001 0.000 0.251 143 I C -0.016 176.113 176.117 0.021 0.000 1.136 143 I CA 1.264 62.574 61.300 0.016 0.000 1.425 143 I CB 0.042 38.017 38.000 -0.041 0.000 1.079 143 I HN 0.089 nan 8.210 nan 0.000 0.425 144 V N 0.692 120.640 119.914 0.057 0.000 2.612 144 V HA 0.694 4.814 4.120 -0.001 0.000 0.301 144 V C 0.224 176.358 176.094 0.067 0.000 1.059 144 V CA -0.334 61.984 62.300 0.030 0.000 0.886 144 V CB 0.665 32.478 31.823 -0.016 0.000 1.007 144 V HN 0.574 nan 8.190 nan 0.000 0.426 145 G N 4.442 113.282 108.800 0.067 0.000 2.697 145 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.240 145 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.240 145 G C 0.339 175.339 174.900 0.165 0.000 1.346 145 G CA 0.348 45.499 45.100 0.083 0.000 0.887 145 G HN 0.995 nan 8.290 nan 0.000 0.569 146 D N -0.060 120.435 120.400 0.159 0.000 2.339 146 D HA 0.036 4.676 4.640 -0.001 0.000 0.217 146 D C 1.003 177.514 176.300 0.351 0.000 1.050 146 D CA 1.010 55.158 54.000 0.248 0.000 0.856 146 D CB 0.098 40.981 40.800 0.138 0.000 0.922 146 D HN 0.946 nan 8.370 nan 0.000 0.518 147 Q N 0.229 120.092 119.800 0.105 0.000 2.348 147 Q HA 0.468 4.808 4.340 -0.001 0.000 0.271 147 Q C -0.548 175.000 176.000 -0.754 0.000 1.067 147 Q CA -1.051 54.605 55.803 -0.247 0.000 0.839 147 Q CB 2.329 30.988 28.738 -0.132 0.000 1.354 147 Q HN 0.071 nan 8.270 nan 0.000 0.447 148 I N 2.271 122.058 120.570 -1.304 0.000 2.696 148 I HA 0.156 4.326 4.170 -0.001 0.000 0.284 148 I C -0.402 175.437 176.117 -0.463 0.000 1.129 148 I CA 0.275 60.875 61.300 -1.167 0.000 1.410 148 I CB 0.860 38.231 38.000 -1.048 0.000 1.399 148 I HN 0.968 nan 8.210 nan 0.000 0.579 149 S N 5.019 120.512 115.700 -0.344 0.000 2.704 149 S HA 0.355 4.824 4.470 -0.001 0.000 0.296 149 S C 0.532 175.048 174.600 -0.140 0.000 1.138 149 S CA -0.688 57.388 58.200 -0.208 0.000 0.875 149 S CB 1.092 64.118 63.200 -0.291 0.000 1.151 149 S HN 0.651 nan 8.310 nan 0.000 0.500 150 F N 0.073 119.985 119.950 -0.062 0.000 2.269 150 F HA 0.208 4.735 4.527 -0.001 0.000 0.301 150 F C 2.182 177.974 175.800 -0.013 0.000 1.082 150 F CA 0.733 58.738 58.000 0.008 0.000 1.360 150 F CB -1.039 37.857 39.000 -0.174 0.000 1.041 150 F HN 0.634 nan 8.300 nan 0.000 0.512 151 A N 0.672 123.035 122.820 -0.763 0.000 1.969 151 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 151 A C 2.034 179.502 177.584 -0.194 0.000 1.169 151 A CA 1.726 53.479 52.037 -0.474 0.000 0.635 151 A CB -0.934 17.729 19.000 -0.561 0.000 0.810 151 A HN 0.472 nan 8.150 nan 0.000 0.445 152 D N -1.162 119.119 120.400 -0.199 0.000 2.117 152 D HA -0.156 4.484 4.640 -0.001 0.000 0.197 152 D C 1.630 177.824 176.300 -0.176 0.000 0.987 152 D CA 1.463 55.383 54.000 -0.133 0.000 0.829 152 D CB -0.237 40.400 40.800 -0.272 0.000 0.961 152 D HN 0.612 nan 8.370 nan 0.000 0.460 153 Y N 0.956 121.225 120.300 -0.052 0.000 2.200 153 Y HA -0.122 4.427 4.550 -0.001 0.000 0.290 153 Y C 2.280 178.154 175.900 -0.043 0.000 1.137 153 Y CA 0.785 58.851 58.100 -0.057 0.000 1.163 153 Y CB -0.521 37.890 38.460 -0.081 0.000 0.988 153 Y HN -0.063 nan 8.280 nan 0.000 0.518 154 N N 0.378 119.141 118.700 0.106 0.000 2.142 154 N HA -0.141 4.599 4.740 -0.001 0.000 0.186 154 N C 1.772 177.261 175.510 -0.035 0.000 1.023 154 N CA 0.841 53.914 53.050 0.039 0.000 0.852 154 N CB -0.404 38.110 38.487 0.044 0.000 0.998 154 N HN 0.290 nan 8.380 nan 0.000 0.424 155 L N 0.270 121.448 121.223 -0.075 0.000 2.027 155 L HA 0.021 4.361 4.340 -0.001 0.000 0.206 155 L C 2.072 178.904 176.870 -0.063 0.000 1.074 155 L CA 1.268 56.005 54.840 -0.172 0.000 0.745 155 L CB -1.059 40.889 42.059 -0.185 0.000 0.898 155 L HN 0.222 nan 8.230 nan 0.000 0.433 156 L N -0.093 121.146 121.223 0.027 0.000 2.042 156 L HA -0.248 4.092 4.340 -0.001 0.000 0.210 156 L C 2.173 179.060 176.870 0.029 0.000 1.076 156 L CA 2.354 57.209 54.840 0.025 0.000 0.749 156 L CB -0.904 41.125 42.059 -0.049 0.000 0.893 156 L HN 0.532 nan 8.230 nan 0.000 0.432 157 D N -1.206 119.218 120.400 0.040 0.000 2.117 157 D HA -0.239 4.401 4.640 -0.001 0.000 0.197 157 D C 2.155 178.466 176.300 0.018 0.000 0.987 157 D CA 1.329 55.367 54.000 0.062 0.000 0.829 157 D CB -0.137 40.709 40.800 0.077 0.000 0.961 157 D HN 0.296 nan 8.370 nan 0.000 0.460 158 L N 0.135 121.342 121.223 -0.027 0.000 2.012 158 L HA -0.094 4.246 4.340 -0.001 0.000 0.210 158 L C 2.168 179.073 176.870 0.058 0.000 1.073 158 L CA 1.523 56.345 54.840 -0.031 0.000 0.748 158 L CB -0.436 41.541 42.059 -0.137 0.000 0.891 158 L HN 0.199 nan 8.230 nan 0.000 0.431 159 L N -1.566 119.653 121.223 -0.005 0.000 2.093 159 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 159 L C 2.472 179.398 176.870 0.094 0.000 1.085 159 L CA 1.040 55.901 54.840 0.034 0.000 0.755 159 L CB -0.556 41.514 42.059 0.018 0.000 0.904 159 L HN 0.304 nan 8.230 nan 0.000 0.435 160 L N 0.220 121.490 121.223 0.079 0.000 2.017 160 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 160 L C 2.592 179.518 176.870 0.092 0.000 1.073 160 L CA 1.522 56.419 54.840 0.095 0.000 0.745 160 L CB -0.499 41.628 42.059 0.114 0.000 0.894 160 L HN 0.331 nan 8.230 nan 0.000 0.432 161 I N -3.242 117.354 120.570 0.044 0.000 2.493 161 I HA -0.248 3.922 4.170 -0.001 0.000 0.254 161 I C 2.140 178.246 176.117 -0.019 0.000 1.160 161 I CA 1.523 62.809 61.300 -0.023 0.000 1.445 161 I CB -0.645 37.234 38.000 -0.202 0.000 1.086 161 I HN 0.216 nan 8.210 nan 0.000 0.433 162 H N 0.829 119.918 119.070 0.033 0.000 2.470 162 H HA -0.000 4.555 4.556 -0.001 0.000 0.289 162 H C 2.086 177.498 175.328 0.141 0.000 1.033 162 H CA 1.388 57.516 56.048 0.134 0.000 1.331 162 H CB 0.148 29.976 29.762 0.111 0.000 1.414 162 H HN 0.465 nan 8.280 nan 0.000 0.545 163 E N -0.138 120.182 120.200 0.200 0.000 2.208 163 E HA -0.085 4.264 4.350 -0.001 0.000 0.193 163 E C 1.690 178.366 176.600 0.127 0.000 0.988 163 E CA 0.489 56.982 56.400 0.155 0.000 0.828 163 E CB 0.288 30.063 29.700 0.125 0.000 0.763 163 E HN 0.211 nan 8.360 nan 0.000 0.478 164 V N 0.721 120.705 119.914 0.117 0.000 2.488 164 V HA -0.169 3.951 4.120 -0.001 0.000 0.246 164 V C 2.111 178.270 176.094 0.109 0.000 1.046 164 V CA 1.005 63.363 62.300 0.097 0.000 1.053 164 V CB -0.138 31.733 31.823 0.081 0.000 0.679 164 V HN 0.300 nan 8.190 nan 0.000 0.458 165 L N 0.579 121.885 121.223 0.137 0.000 2.072 165 L HA 0.238 4.577 4.340 -0.001 0.000 0.205 165 L C 1.238 178.198 176.870 0.150 0.000 1.079 165 L CA 2.006 56.937 54.840 0.152 0.000 0.752 165 L CB -0.239 41.924 42.059 0.173 0.000 0.906 165 L HN 0.206 nan 8.230 nan 0.000 0.436 166 A N -0.274 122.649 122.820 0.171 0.000 2.943 166 A HA 0.599 4.918 4.320 -0.001 0.000 0.327 166 A C -2.571 175.094 177.584 0.136 0.000 1.141 166 A CA -1.197 50.932 52.037 0.153 0.000 0.773 166 A CB -0.209 18.904 19.000 0.188 0.000 1.143 166 A HN 0.077 nan 8.150 nan 0.000 0.463 167 P HA 0.229 nan 4.420 nan 0.000 0.262 167 P C 1.187 178.540 177.300 0.087 0.000 1.182 167 P CA 2.276 65.431 63.100 0.091 0.000 0.761 167 P CB 0.682 32.424 31.700 0.071 0.000 0.795 168 G N 2.557 111.411 108.800 0.090 0.000 2.143 168 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.249 168 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.249 168 G C 1.021 175.982 174.900 0.103 0.000 0.981 168 G CA 0.154 45.303 45.100 0.082 0.000 0.665 168 G HN 0.709 nan 8.290 nan 0.000 0.528 169 C N -1.355 118.028 119.300 0.139 0.000 2.449 169 C HA 0.453 4.912 4.460 -0.001 0.000 0.283 169 C C 2.148 177.295 174.990 0.262 0.000 1.453 169 C CA 0.880 60.008 59.018 0.184 0.000 1.779 169 C CB -0.802 27.061 27.740 0.206 0.000 1.779 169 C HN 0.265 nan 8.230 nan 0.000 0.546 170 L N 1.132 122.488 121.223 0.222 0.000 2.607 170 L HA 0.200 4.539 4.340 -0.001 0.000 0.228 170 L C 1.729 178.715 176.870 0.193 0.000 1.123 170 L CA 1.075 56.087 54.840 0.287 0.000 0.890 170 L CB -0.792 41.383 42.059 0.195 0.000 1.103 170 L HN 0.233 nan 8.230 nan 0.000 0.468 171 D N 0.255 120.711 120.400 0.092 0.000 2.218 171 D HA -0.092 4.548 4.640 -0.001 0.000 0.204 171 D C 2.007 178.260 176.300 -0.078 0.000 0.976 171 D CA 1.276 55.285 54.000 0.016 0.000 0.853 171 D CB 0.285 41.088 40.800 0.005 0.000 0.939 171 D HN 0.296 nan 8.370 nan 0.000 0.481 172 A N -0.423 122.259 122.820 -0.229 0.000 2.218 172 A HA 0.091 4.411 4.320 -0.001 0.000 0.209 172 A C 0.153 177.337 177.584 -0.666 0.000 1.168 172 A CA -0.044 51.694 52.037 -0.499 0.000 0.804 172 A CB -0.147 18.420 19.000 -0.722 0.000 0.834 172 A HN 0.035 nan 8.150 nan 0.000 0.482 173 F N -0.571 119.385 119.950 0.011 0.000 2.359 173 F HA 0.375 4.902 4.527 -0.001 0.000 0.370 173 F C -2.010 173.797 175.800 0.011 0.000 1.077 173 F CA -2.466 55.539 58.000 0.008 0.000 1.136 173 F CB 1.312 40.319 39.000 0.013 0.000 1.387 173 F HN -0.027 nan 8.300 nan 0.000 0.468 174 P HA -0.191 nan 4.420 nan 0.000 0.214 174 P C 1.869 179.221 177.300 0.086 0.000 1.163 174 P CA 1.601 64.746 63.100 0.075 0.000 0.889 174 P CB 0.343 32.066 31.700 0.038 0.000 0.790 175 L N -1.996 119.278 121.223 0.085 0.000 2.046 175 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 175 L C 2.346 179.262 176.870 0.078 0.000 1.077 175 L CA 1.053 55.928 54.840 0.059 0.000 0.747 175 L CB -1.101 40.971 42.059 0.022 0.000 0.896 175 L HN -0.017 nan 8.230 nan 0.000 0.432 176 L N -0.392 120.883 121.223 0.087 0.000 2.017 176 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 176 L C 2.750 179.719 176.870 0.164 0.000 1.073 176 L CA 1.587 56.478 54.840 0.085 0.000 0.745 176 L CB -0.963 41.129 42.059 0.055 0.000 0.894 176 L HN 0.113 nan 8.230 nan 0.000 0.432 177 S N -0.690 115.099 115.700 0.148 0.000 2.353 177 S HA -0.215 4.255 4.470 -0.001 0.000 0.222 177 S C 2.096 176.755 174.600 0.098 0.000 1.035 177 S CA 1.292 59.563 58.200 0.120 0.000 1.025 177 S CB -0.425 62.835 63.200 0.100 0.000 0.902 177 S HN 0.548 nan 8.310 nan 0.000 0.440 178 A N 0.235 123.109 122.820 0.091 0.000 1.933 178 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 178 A C 1.951 179.580 177.584 0.075 0.000 1.175 178 A CA 1.707 53.782 52.037 0.063 0.000 0.628 178 A CB -0.978 18.049 19.000 0.046 0.000 0.814 178 A HN 0.645 nan 8.150 nan 0.000 0.444 179 Y N 0.641 120.920 120.300 -0.034 0.000 2.165 179 Y HA -0.197 4.352 4.550 -0.001 0.000 0.286 179 Y C 2.241 178.112 175.900 -0.048 0.000 1.155 179 Y CA 2.049 60.114 58.100 -0.059 0.000 1.164 179 Y CB -0.312 38.116 38.460 -0.054 0.000 0.978 179 Y HN 0.068 nan 8.280 nan 0.000 0.513 180 V N 0.186 120.127 119.914 0.044 0.000 2.307 180 V HA -0.244 3.875 4.120 -0.001 0.000 0.245 180 V C 2.645 178.691 176.094 -0.079 0.000 1.045 180 V CA 1.984 64.251 62.300 -0.055 0.000 1.024 180 V CB -1.569 30.284 31.823 0.049 0.000 0.651 180 V HN 0.621 nan 8.190 nan 0.000 0.449 181 G N -0.613 108.170 108.800 -0.029 0.000 2.422 181 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.218 181 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.218 181 G C 1.740 176.605 174.900 -0.059 0.000 1.146 181 G CA 0.912 45.994 45.100 -0.030 0.000 0.769 181 G HN 0.398 nan 8.290 nan 0.000 0.547 182 R N -0.611 119.837 120.500 -0.087 0.000 2.062 182 R HA 0.020 4.360 4.340 -0.001 0.000 0.231 182 R C 2.517 178.735 176.300 -0.136 0.000 1.136 182 R CA 1.071 57.106 56.100 -0.109 0.000 0.948 182 R CB -0.373 29.847 30.300 -0.133 0.000 0.845 182 R HN 0.313 nan 8.270 nan 0.000 0.430 183 L N 0.512 121.599 121.223 -0.227 0.000 2.046 183 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 183 L C 2.391 179.188 176.870 -0.122 0.000 1.077 183 L CA 1.603 56.309 54.840 -0.223 0.000 0.747 183 L CB -0.493 41.313 42.059 -0.422 0.000 0.896 183 L HN 0.100 nan 8.230 nan 0.000 0.432 184 S N -0.848 114.788 115.700 -0.108 0.000 2.447 184 S HA -0.084 4.386 4.470 -0.001 0.000 0.233 184 S C 1.994 176.574 174.600 -0.033 0.000 1.006 184 S CA 0.886 59.052 58.200 -0.057 0.000 0.957 184 S CB -0.278 62.895 63.200 -0.045 0.000 0.773 184 S HN 0.489 nan 8.310 nan 0.000 0.507 185 A N 1.202 124.000 122.820 -0.037 0.000 2.167 185 A HA 0.123 4.442 4.320 -0.001 0.000 0.214 185 A C 0.952 178.533 177.584 -0.005 0.000 1.151 185 A CA 0.042 52.068 52.037 -0.019 0.000 0.735 185 A CB -0.141 18.845 19.000 -0.023 0.000 0.802 185 A HN 0.352 nan 8.150 nan 0.000 0.467 186 R N 0.541 121.038 120.500 -0.004 0.000 2.480 186 R HA 0.099 4.439 4.340 -0.001 0.000 0.303 186 R C -1.752 174.567 176.300 0.033 0.000 0.985 186 R CA -1.057 55.054 56.100 0.019 0.000 1.051 186 R CB -0.005 30.314 30.300 0.031 0.000 0.935 186 R HN 0.178 nan 8.270 nan 0.000 0.410 187 P HA -0.336 nan 4.420 nan 0.000 0.216 187 P C 0.458 177.791 177.300 0.055 0.000 1.151 187 P CA 1.744 64.868 63.100 0.039 0.000 0.953 187 P CB 0.177 31.899 31.700 0.037 0.000 0.789 188 K N -1.132 119.306 120.400 0.063 0.000 2.097 188 K HA -0.094 4.226 4.320 -0.001 0.000 0.206 188 K C 2.234 178.901 176.600 0.112 0.000 1.049 188 K CA 0.994 57.331 56.287 0.082 0.000 0.933 188 K CB -0.689 31.854 32.500 0.070 0.000 0.717 188 K HN 0.163 nan 8.250 nan 0.000 0.442 189 L N 1.333 122.613 121.223 0.096 0.000 2.044 189 L HA -0.173 4.166 4.340 -0.001 0.000 0.205 189 L C 2.647 179.578 176.870 0.101 0.000 1.075 189 L CA 1.301 56.209 54.840 0.114 0.000 0.747 189 L CB -0.235 41.876 42.059 0.086 0.000 0.903 189 L HN 0.177 nan 8.230 nan 0.000 0.435 190 K N 0.098 120.532 120.400 0.056 0.000 2.032 190 K HA -0.227 4.093 4.320 -0.001 0.000 0.209 190 K C 1.948 178.569 176.600 0.035 0.000 1.048 190 K CA 1.574 57.877 56.287 0.026 0.000 0.927 190 K CB -0.110 32.402 32.500 0.020 0.000 0.712 190 K HN 0.333 nan 8.250 nan 0.000 0.441 191 A N 0.589 123.450 122.820 0.068 0.000 1.933 191 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 191 A C 1.981 179.626 177.584 0.101 0.000 1.175 191 A CA 1.338 53.420 52.037 0.075 0.000 0.628 191 A CB -0.734 18.318 19.000 0.088 0.000 0.814 191 A HN 0.544 nan 8.150 nan 0.000 0.444 192 F N 0.465 120.414 119.950 -0.002 0.000 2.128 192 F HA -0.022 4.504 4.527 -0.001 0.000 0.295 192 F C 1.814 177.571 175.800 -0.072 0.000 1.100 192 F CA 1.428 59.431 58.000 0.005 0.000 1.260 192 F CB -0.317 38.698 39.000 0.026 0.000 1.009 192 F HN 0.110 nan 8.300 nan 0.000 0.476 193 L N -0.027 121.056 121.223 -0.234 0.000 2.265 193 L HA -0.161 4.179 4.340 -0.001 0.000 0.215 193 L C 2.372 179.114 176.870 -0.212 0.000 1.117 193 L CA 1.052 55.587 54.840 -0.508 0.000 0.782 193 L CB -0.907 40.954 42.059 -0.329 0.000 0.914 193 L HN 0.289 nan 8.230 nan 0.000 0.441 194 A N -0.885 121.870 122.820 -0.108 0.000 2.267 194 A HA 0.096 4.415 4.320 -0.001 0.000 0.213 194 A C 1.280 178.845 177.584 -0.031 0.000 1.192 194 A CA 0.267 52.284 52.037 -0.032 0.000 0.851 194 A CB -0.126 18.867 19.000 -0.012 0.000 0.881 194 A HN 0.381 nan 8.150 nan 0.000 0.494 195 S N -0.311 115.339 115.700 -0.083 0.000 2.603 195 S HA 0.335 4.805 4.470 -0.001 0.000 0.268 195 S C -1.805 172.766 174.600 -0.050 0.000 1.317 195 S CA -0.813 57.347 58.200 -0.067 0.000 1.012 195 S CB 0.889 64.035 63.200 -0.089 0.000 0.926 195 S HN 0.025 nan 8.310 nan 0.000 0.539 196 P HA -0.087 nan 4.420 nan 0.000 0.218 196 P C 1.382 178.668 177.300 -0.024 0.000 1.148 196 P CA 1.120 64.208 63.100 -0.019 0.000 0.822 196 P CB 0.038 31.731 31.700 -0.011 0.000 0.784 197 E N -1.884 118.301 120.200 -0.025 0.000 2.118 197 E HA -0.246 4.104 4.350 -0.001 0.000 0.195 197 E C 1.689 178.284 176.600 -0.008 0.000 0.992 197 E CA 1.107 57.511 56.400 0.007 0.000 0.804 197 E CB -0.282 29.449 29.700 0.051 0.000 0.741 197 E HN 0.257 nan 8.360 nan 0.000 0.458 198 Y N -0.451 119.678 120.300 -0.285 0.000 2.284 198 Y HA -0.021 4.529 4.550 -0.001 0.000 0.293 198 Y C 2.039 177.857 175.900 -0.137 0.000 1.140 198 Y CA 0.877 58.797 58.100 -0.299 0.000 1.153 198 Y CB -0.213 37.859 38.460 -0.648 0.000 1.114 198 Y HN -0.157 nan 8.280 nan 0.000 0.521 199 V N 1.493 121.397 119.914 -0.018 0.000 2.392 199 V HA -0.317 3.802 4.120 -0.001 0.000 0.249 199 V C 1.148 177.188 176.094 -0.091 0.000 1.059 199 V CA 2.175 64.448 62.300 -0.045 0.000 1.051 199 V CB -0.723 31.116 31.823 0.026 0.000 0.658 199 V HN 0.454 nan 8.190 nan 0.000 0.455 200 N N -0.001 118.657 118.700 -0.070 0.000 2.362 200 N HA 0.157 4.897 4.740 -0.001 0.000 0.204 200 N C -0.236 175.235 175.510 -0.064 0.000 1.166 200 N CA 0.173 53.190 53.050 -0.055 0.000 0.831 200 N CB 0.229 38.698 38.487 -0.030 0.000 1.008 200 N HN 0.291 nan 8.380 nan 0.000 0.472 201 L N 1.934 123.093 121.223 -0.107 0.000 2.329 201 L HA 0.490 4.830 4.340 -0.001 0.000 0.279 201 L C -2.164 174.633 176.870 -0.122 0.000 1.014 201 L CA -2.328 52.457 54.840 -0.092 0.000 0.814 201 L CB 1.755 43.764 42.059 -0.083 0.000 1.257 201 L HN -0.072 nan 8.230 nan 0.000 0.424 202 P HA 0.197 nan 4.420 nan 0.000 0.274 202 P C 1.072 178.327 177.300 -0.074 0.000 1.231 202 P CA -0.198 62.852 63.100 -0.084 0.000 0.790 202 P CB 1.196 32.853 31.700 -0.073 0.000 0.951 203 I N 0.172 120.701 120.570 -0.068 0.000 2.179 203 I HA -0.162 4.008 4.170 -0.001 0.000 0.242 203 I C 1.226 177.366 176.117 0.037 0.000 1.088 203 I CA 1.527 62.816 61.300 -0.018 0.000 1.357 203 I CB -0.330 37.679 38.000 0.015 0.000 1.051 203 I HN 0.403 nan 8.210 nan 0.000 0.409 204 N N -0.251 118.444 118.700 -0.008 0.000 2.545 204 N HA 0.260 5.000 4.740 -0.001 0.000 0.289 204 N C 0.600 176.091 175.510 -0.031 0.000 1.279 204 N CA -0.058 52.997 53.050 0.008 0.000 0.824 204 N CB 1.282 39.693 38.487 -0.126 0.000 1.395 204 N HN -0.010 nan 8.380 nan 0.000 0.526 205 G N -0.341 108.479 108.800 0.034 0.000 2.939 205 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.210 205 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.210 205 G C 0.653 175.524 174.900 -0.050 0.000 1.160 205 G CA 0.071 45.153 45.100 -0.030 0.000 0.770 205 G HN 0.619 nan 8.290 nan 0.000 0.543 206 N N -0.377 118.249 118.700 -0.123 0.000 2.238 206 N HA 0.217 4.957 4.740 -0.001 0.000 0.222 206 N C 1.423 176.806 175.510 -0.212 0.000 1.133 206 N CA 0.085 53.035 53.050 -0.166 0.000 0.854 206 N CB 0.068 38.411 38.487 -0.239 0.000 1.041 206 N HN 0.259 nan 8.380 nan 0.000 0.510 207 G N -0.050 108.634 108.800 -0.194 0.000 2.189 207 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.267 207 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.267 207 G C -0.159 174.585 174.900 -0.261 0.000 0.975 207 G CA 0.613 45.600 45.100 -0.188 0.000 0.644 207 G HN 0.515 nan 8.290 nan 0.000 0.537 208 K N 0.300 120.474 120.400 -0.377 0.000 2.095 208 K HA 0.682 5.002 4.320 -0.001 0.000 0.252 208 K C 0.505 176.855 176.600 -0.417 0.000 0.977 208 K CA -0.190 55.771 56.287 -0.542 0.000 0.900 208 K CB 1.122 33.106 32.500 -0.861 0.000 1.060 208 K HN 0.659 nan 8.250 nan 0.000 0.449 209 Q N 0.000 119.578 119.800 -0.371 0.000 2.315 209 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 209 Q CA 0.000 55.721 55.803 -0.137 0.000 1.022 209 Q CB 0.000 28.698 28.738 -0.067 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481