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 3bal_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDYCNKKHTA EEYVKISDNN YVPFPEAFSD GGITWQLLHS SPETSSWTAI DATA SEQUENCE FNCPAGSSFA SHIHAGPGEY FLTKGKMEVR GGEQEGGSTA YAPSYGFESS DATA SEQUENCE GALHGKTFFP VESQFYMTFL GPLNFIDDNG KVIASIGWAE AQGAWLATK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 D N 0.105 120.526 120.400 0.035 0.000 2.423 2 D HA 0.318 4.957 4.640 -0.002 0.000 0.235 2 D C -1.015 175.331 176.300 0.077 0.000 1.011 2 D CA -0.337 53.703 54.000 0.066 0.000 0.963 2 D CB 1.415 42.254 40.800 0.065 0.000 1.349 2 D HN 0.032 nan 8.370 nan 0.000 0.508 3 Y N 0.618 120.923 120.300 0.010 0.000 2.811 3 Y HA -0.020 4.530 4.550 -0.000 0.000 0.334 3 Y C -0.329 175.578 175.900 0.011 0.000 1.247 3 Y CA -0.268 57.839 58.100 0.010 0.000 1.526 3 Y CB 0.252 38.718 38.460 0.010 0.000 1.284 3 Y HN 0.222 nan 8.280 nan 0.000 0.586 4 C N 8.060 126.877 119.300 -0.806 0.000 2.265 4 C HA 0.268 4.727 4.460 -0.002 0.000 0.332 4 C C 0.218 174.715 174.990 -0.821 0.000 1.248 4 C CA -1.124 57.538 59.018 -0.593 0.000 1.727 4 C CB -1.217 26.321 27.740 -0.337 0.000 2.348 4 C HN 0.861 nan 8.230 nan 0.000 0.519 5 N N 2.760 121.233 118.700 -0.377 0.000 2.454 5 N HA 0.157 4.896 4.740 -0.002 0.000 0.254 5 N C -0.223 175.222 175.510 -0.109 0.000 1.228 5 N CA 0.178 53.146 53.050 -0.136 0.000 0.900 5 N CB 0.627 39.122 38.487 0.014 0.000 1.089 5 N HN 0.524 nan 8.380 nan 0.000 0.449 6 K N 1.956 122.346 120.400 -0.017 0.000 2.385 6 K HA 0.469 4.788 4.320 -0.002 0.000 0.248 6 K C -0.568 176.057 176.600 0.041 0.000 0.955 6 K CA -0.719 55.567 56.287 -0.002 0.000 0.816 6 K CB 1.926 34.429 32.500 0.006 0.000 1.250 6 K HN 0.355 nan 8.250 nan 0.000 0.434 7 K N 0.953 121.376 120.400 0.038 0.000 2.281 7 K HA 0.235 4.554 4.320 -0.002 0.000 0.242 7 K C -0.156 176.500 176.600 0.094 0.000 0.971 7 K CA -0.756 55.573 56.287 0.070 0.000 0.834 7 K CB 1.287 33.822 32.500 0.059 0.000 1.181 7 K HN 0.604 nan 8.250 nan 0.000 0.435 8 H N 1.446 120.526 119.070 0.017 0.000 3.094 8 H HA 0.008 4.563 4.556 -0.002 0.000 0.320 8 H C -0.730 174.607 175.328 0.015 0.000 1.000 8 H CA 0.867 56.925 56.048 0.017 0.000 1.413 8 H CB 0.514 30.286 29.762 0.016 0.000 1.405 8 H HN 0.307 nan 8.280 nan 0.000 0.586 9 T N 4.428 118.791 114.554 -0.318 0.000 2.901 9 T HA 0.268 4.617 4.350 -0.002 0.000 0.301 9 T C 0.249 174.819 174.700 -0.217 0.000 1.012 9 T CA -0.002 61.971 62.100 -0.213 0.000 1.135 9 T CB 0.486 69.247 68.868 -0.179 0.000 0.936 9 T HN 0.693 nan 8.240 nan 0.000 0.539 10 A N 3.561 126.357 122.820 -0.038 0.000 2.477 10 A HA 0.329 4.647 4.320 -0.002 0.000 0.246 10 A C 0.425 178.025 177.584 0.026 0.000 1.078 10 A CA -0.495 51.563 52.037 0.035 0.000 0.770 10 A CB -0.025 19.006 19.000 0.051 0.000 1.011 10 A HN 0.827 nan 8.150 nan 0.000 0.494 11 E N 1.005 121.246 120.200 0.068 0.000 2.392 11 E HA 0.399 4.748 4.350 -0.002 0.000 0.259 11 E C -0.272 176.372 176.600 0.074 0.000 1.108 11 E CA 0.329 56.766 56.400 0.062 0.000 0.916 11 E CB 0.556 30.308 29.700 0.087 0.000 0.989 11 E HN 0.696 nan 8.360 nan 0.000 0.432 12 E N 0.404 120.650 120.200 0.076 0.000 2.340 12 E HA 0.356 4.705 4.350 -0.002 0.000 0.273 12 E C -1.555 175.136 176.600 0.151 0.000 0.891 12 E CA -0.918 55.543 56.400 0.102 0.000 0.757 12 E CB 1.912 31.669 29.700 0.096 0.000 1.231 12 E HN 0.392 nan 8.360 nan 0.000 0.439 13 Y N 1.406 121.720 120.300 0.024 0.000 2.373 13 Y HA 0.467 5.016 4.550 -0.002 0.000 0.336 13 Y C -1.802 174.109 175.900 0.019 0.000 0.979 13 Y CA -0.773 57.337 58.100 0.017 0.000 1.080 13 Y CB 1.232 39.702 38.460 0.015 0.000 1.190 13 Y HN 0.294 nan 8.280 nan 0.000 0.446 14 V N 6.630 126.123 119.914 -0.702 0.000 2.443 14 V HA 0.344 4.463 4.120 -0.002 0.000 0.293 14 V C -0.575 175.094 176.094 -0.710 0.000 1.021 14 V CA -1.058 60.897 62.300 -0.575 0.000 0.848 14 V CB 1.386 33.055 31.823 -0.257 0.000 0.998 14 V HN 0.630 nan 8.190 nan 0.000 0.424 15 K N 4.979 125.019 120.400 -0.600 0.000 2.276 15 K HA 0.469 4.788 4.320 -0.002 0.000 0.283 15 K C -0.651 175.844 176.600 -0.175 0.000 1.044 15 K CA 0.023 56.119 56.287 -0.319 0.000 0.944 15 K CB 0.536 32.965 32.500 -0.119 0.000 1.012 15 K HN 0.624 nan 8.250 nan 0.000 0.472 16 I N 3.938 124.443 120.570 -0.109 0.000 2.291 16 I HA 0.158 4.327 4.170 -0.002 0.000 0.290 16 I C -0.382 175.732 176.117 -0.005 0.000 1.050 16 I CA -0.354 60.895 61.300 -0.085 0.000 1.245 16 I CB 1.242 39.209 38.000 -0.054 0.000 1.405 16 I HN 0.499 nan 8.210 nan 0.000 0.478 17 S N 4.286 119.982 115.700 -0.006 0.000 2.509 17 S HA 0.202 4.671 4.470 -0.002 0.000 0.297 17 S C 0.597 175.287 174.600 0.150 0.000 1.118 17 S CA -0.757 57.478 58.200 0.059 0.000 1.074 17 S CB 1.716 64.937 63.200 0.036 0.000 1.038 17 S HN 0.516 nan 8.310 nan 0.000 0.498 18 D N 1.866 122.379 120.400 0.189 0.000 2.218 18 D HA -0.110 4.529 4.640 -0.002 0.000 0.204 18 D C 1.176 177.631 176.300 0.257 0.000 0.976 18 D CA 0.946 55.109 54.000 0.272 0.000 0.853 18 D CB -0.136 40.731 40.800 0.113 0.000 0.939 18 D HN 0.476 nan 8.370 nan 0.000 0.481 19 N N 1.000 119.786 118.700 0.144 0.000 2.453 19 N HA -0.083 4.656 4.740 -0.002 0.000 0.183 19 N C 0.888 176.453 175.510 0.091 0.000 1.041 19 N CA 0.507 53.616 53.050 0.098 0.000 0.900 19 N CB -0.043 38.477 38.487 0.054 0.000 0.961 19 N HN 0.214 nan 8.380 nan 0.000 0.443 20 N N 0.113 118.867 118.700 0.090 0.000 2.280 20 N HA 0.008 4.747 4.740 -0.002 0.000 0.192 20 N C -0.477 175.066 175.510 0.055 0.000 1.109 20 N CA -0.000 53.076 53.050 0.044 0.000 0.855 20 N CB 0.100 38.603 38.487 0.027 0.000 0.974 20 N HN 0.231 nan 8.380 nan 0.000 0.482 21 Y N 0.920 121.262 120.300 0.069 0.000 2.377 21 Y HA 0.168 4.718 4.550 -0.001 0.000 0.330 21 Y C 0.930 176.893 175.900 0.105 0.000 1.108 21 Y CA -0.517 57.637 58.100 0.090 0.000 1.308 21 Y CB 0.727 39.229 38.460 0.071 0.000 1.216 21 Y HN -0.205 nan 8.280 nan 0.000 0.518 22 V N 1.643 121.736 119.914 0.297 0.000 3.074 22 V HA 0.709 4.828 4.120 -0.002 0.000 0.314 22 V C -2.954 173.390 176.094 0.418 0.000 1.117 22 V CA -3.589 58.861 62.300 0.251 0.000 1.014 22 V CB 1.989 33.876 31.823 0.107 0.000 1.057 22 V HN 0.436 nan 8.190 nan 0.000 0.438 23 P HA 0.196 nan 4.420 nan 0.000 0.267 23 P C -0.907 176.655 177.300 0.437 0.000 1.205 23 P CA 0.269 63.562 63.100 0.321 0.000 0.765 23 P CB 0.004 31.812 31.700 0.180 0.000 0.828 24 F N 6.434 126.539 119.950 0.257 0.000 2.418 24 F HA 0.302 4.828 4.527 -0.001 0.000 0.341 24 F C -1.638 174.193 175.800 0.052 0.000 1.120 24 F CA -2.438 55.592 58.000 0.050 0.000 1.232 24 F CB 0.028 38.999 39.000 -0.047 0.000 1.175 24 F HN 0.292 nan 8.300 nan 0.000 0.569 25 P HA -0.077 nan 4.420 nan 0.000 0.261 25 P C -0.184 177.081 177.300 -0.057 0.000 1.173 25 P CA 0.437 63.385 63.100 -0.253 0.000 0.760 25 P CB 0.499 32.022 31.700 -0.296 0.000 0.783 26 E N 2.277 122.466 120.200 -0.017 0.000 2.268 26 E HA -0.120 4.228 4.350 -0.002 0.000 0.195 26 E C 1.919 178.475 176.600 -0.073 0.000 0.995 26 E CA 1.096 57.493 56.400 -0.006 0.000 0.836 26 E CB -0.115 29.576 29.700 -0.015 0.000 0.763 26 E HN 0.562 nan 8.360 nan 0.000 0.491 27 A N 0.268 122.978 122.820 -0.183 0.000 2.066 27 A HA -0.072 4.247 4.320 -0.002 0.000 0.218 27 A C 1.202 178.376 177.584 -0.684 0.000 1.157 27 A CA 0.804 52.556 52.037 -0.475 0.000 0.670 27 A CB -0.158 18.416 19.000 -0.709 0.000 0.804 27 A HN 0.180 nan 8.150 nan 0.000 0.453 28 F N -0.022 119.828 119.950 -0.167 0.000 2.698 28 F HA 0.300 4.826 4.527 -0.002 0.000 0.304 28 F C 0.735 176.679 175.800 0.240 0.000 1.108 28 F CA 0.345 58.267 58.000 -0.130 0.000 1.263 28 F CB 0.257 38.912 39.000 -0.574 0.000 1.013 28 F HN 0.172 nan 8.300 nan 0.000 0.532 29 S N -1.796 114.075 115.700 0.286 0.000 2.611 29 S HA 0.455 4.924 4.470 -0.002 0.000 0.268 29 S C -1.974 172.689 174.600 0.105 0.000 1.156 29 S CA -0.979 57.351 58.200 0.217 0.000 0.817 29 S CB 2.901 66.217 63.200 0.194 0.000 1.122 29 S HN 0.051 nan 8.310 nan 0.000 0.466 30 D N -0.514 119.921 120.400 0.059 0.000 2.732 30 D HA 0.612 5.251 4.640 -0.002 0.000 0.229 30 D C 0.343 176.663 176.300 0.034 0.000 1.152 30 D CA 0.808 54.842 54.000 0.057 0.000 0.854 30 D CB 1.727 42.578 40.800 0.085 0.000 1.590 30 D HN 1.443 nan 8.370 nan 0.000 0.468 31 G N 1.225 110.046 108.800 0.035 0.000 2.610 31 G HA2 0.058 4.017 3.960 -0.002 0.000 0.304 31 G HA3 0.058 4.017 3.960 -0.002 0.000 0.304 31 G C 0.156 175.063 174.900 0.011 0.000 1.309 31 G CA -0.261 44.852 45.100 0.020 0.000 0.906 31 G HN 0.706 nan 8.290 nan 0.000 0.521 32 G N -0.228 108.572 108.800 0.001 0.000 4.198 32 G HA2 0.555 4.513 3.960 -0.002 0.000 0.282 32 G HA3 0.555 4.513 3.960 -0.002 0.000 0.282 32 G C 0.499 175.413 174.900 0.023 0.000 1.262 32 G CA -0.342 44.771 45.100 0.021 0.000 1.473 32 G HN 0.757 nan 8.290 nan 0.000 0.624 33 I N 2.312 122.886 120.570 0.007 0.000 2.618 33 I HA 0.134 4.303 4.170 -0.002 0.000 0.284 33 I C 1.003 177.240 176.117 0.199 0.000 1.146 33 I CA 0.344 61.647 61.300 0.005 0.000 1.425 33 I CB 0.794 38.677 38.000 -0.196 0.000 1.383 33 I HN 0.283 nan 8.210 nan 0.000 0.562 34 T N 3.641 118.338 114.554 0.239 0.000 2.932 34 T HA 0.699 5.048 4.350 -0.002 0.000 0.289 34 T C -0.727 174.355 174.700 0.637 0.000 1.039 34 T CA -0.692 61.665 62.100 0.428 0.000 1.024 34 T CB 2.448 71.491 68.868 0.293 0.000 1.090 34 T HN 0.780 nan 8.240 nan 0.000 0.496 35 W N -0.023 121.506 121.300 0.380 0.000 2.874 35 W HA 0.673 5.331 4.660 -0.002 0.000 0.403 35 W C -2.413 174.118 176.519 0.020 0.000 1.144 35 W CA -1.209 56.238 57.345 0.169 0.000 1.175 35 W CB 0.704 30.153 29.460 -0.018 0.000 1.483 35 W HN 0.825 nan 8.180 nan 0.000 0.591 36 Q N 1.312 120.676 119.800 -0.728 0.000 2.320 36 Q HA 0.415 4.754 4.340 -0.002 0.000 0.272 36 Q C -1.682 173.456 176.000 -1.438 0.000 1.023 36 Q CA -1.056 53.999 55.803 -1.247 0.000 0.855 36 Q CB 3.490 31.632 28.738 -0.994 0.000 1.367 36 Q HN 0.419 nan 8.270 nan 0.000 0.406 37 L N 3.424 123.358 121.223 -2.149 0.000 2.276 37 L HA 0.305 4.643 4.340 -0.002 0.000 0.286 37 L C -0.248 176.042 176.870 -0.967 0.000 1.061 37 L CA 0.435 54.486 54.840 -1.316 0.000 0.807 37 L CB 0.561 41.816 42.059 -1.339 0.000 1.177 37 L HN 0.819 nan 8.230 nan 0.000 0.429 38 L N 4.327 125.283 121.223 -0.446 0.000 2.316 38 L HA 0.252 4.591 4.340 -0.002 0.000 0.207 38 L C 0.323 177.168 176.870 -0.043 0.000 1.070 38 L CA 0.034 54.727 54.840 -0.246 0.000 0.820 38 L CB -0.077 41.918 42.059 -0.107 0.000 0.992 38 L HN 0.655 nan 8.230 nan 0.000 0.466 39 H N -0.874 118.152 119.070 -0.073 0.000 3.094 39 H HA 0.369 4.925 4.556 -0.001 0.000 0.346 39 H C -1.783 173.608 175.328 0.106 0.000 1.238 39 H CA -0.385 55.664 56.048 0.003 0.000 1.209 39 H CB 2.212 31.985 29.762 0.018 0.000 1.911 39 H HN -0.200 nan 8.280 nan 0.000 0.540 40 S N 1.780 117.068 115.700 -0.687 0.000 2.521 40 S HA 0.369 4.838 4.470 -0.002 0.000 0.295 40 S C -0.757 173.369 174.600 -0.788 0.000 1.098 40 S CA -0.611 57.352 58.200 -0.396 0.000 0.999 40 S CB 1.739 64.906 63.200 -0.054 0.000 1.034 40 S HN 0.498 nan 8.310 nan 0.000 0.483 41 S N 4.169 119.595 115.700 -0.456 0.000 2.516 41 S HA 0.294 4.762 4.470 -0.002 0.000 0.268 41 S C -1.659 172.541 174.600 -0.666 0.000 1.251 41 S CA -1.276 56.715 58.200 -0.347 0.000 1.153 41 S CB 0.935 64.139 63.200 0.007 0.000 1.009 41 S HN 0.537 nan 8.310 nan 0.000 0.479 42 P HA -0.147 nan 4.420 nan 0.000 0.222 42 P C 1.013 178.013 177.300 -0.500 0.000 1.147 42 P CA 0.917 63.255 63.100 -1.270 0.000 0.790 42 P CB 0.504 31.578 31.700 -1.043 0.000 0.780 43 E N -0.315 119.706 120.200 -0.297 0.000 2.086 43 E HA -0.063 4.286 4.350 -0.002 0.000 0.190 43 E C 1.590 178.150 176.600 -0.067 0.000 0.975 43 E CA 1.190 57.514 56.400 -0.126 0.000 0.813 43 E CB -0.082 29.564 29.700 -0.089 0.000 0.768 43 E HN 0.098 nan 8.360 nan 0.000 0.457 44 T N -0.278 114.233 114.554 -0.071 0.000 2.896 44 T HA -0.098 4.251 4.350 -0.002 0.000 0.263 44 T C 1.060 175.790 174.700 0.051 0.000 1.050 44 T CA 1.135 63.238 62.100 0.005 0.000 1.140 44 T CB -0.043 68.842 68.868 0.029 0.000 0.877 44 T HN 0.365 nan 8.240 nan 0.000 0.457 45 S N 0.644 116.346 115.700 0.003 0.000 3.305 45 S HA -0.153 4.316 4.470 -0.002 0.000 0.279 45 S C 0.185 174.993 174.600 0.347 0.000 1.292 45 S CA 0.324 58.630 58.200 0.176 0.000 0.914 45 S CB -2.611 60.757 63.200 0.279 0.000 1.125 45 S HN 0.842 nan 8.310 nan 0.000 0.668 46 S N 0.994 116.847 115.700 0.255 0.000 2.651 46 S HA 0.911 5.379 4.470 -0.002 0.000 0.291 46 S C -0.132 174.771 174.600 0.505 0.000 1.141 46 S CA -0.141 58.272 58.200 0.355 0.000 1.027 46 S CB 1.249 64.574 63.200 0.209 0.000 1.043 46 S HN 1.518 nan 8.310 nan 0.000 0.530 47 W N -0.669 120.795 121.300 0.272 0.000 3.137 47 W HA 0.651 5.311 4.660 0.000 0.000 0.324 47 W C -1.939 174.777 176.519 0.329 0.000 1.253 47 W CA -0.941 56.570 57.345 0.276 0.000 1.183 47 W CB 0.446 30.076 29.460 0.283 0.000 1.424 47 W HN 0.601 nan 8.180 nan 0.000 0.566 48 T N 1.512 116.292 114.554 0.377 0.000 2.893 48 T HA 0.776 5.125 4.350 -0.002 0.000 0.293 48 T C -0.674 174.079 174.700 0.088 0.000 1.027 48 T CA -0.213 61.946 62.100 0.098 0.000 0.988 48 T CB 2.029 70.897 68.868 -0.001 0.000 1.043 48 T HN 0.806 nan 8.240 nan 0.000 0.461 49 A N 2.211 125.014 122.820 -0.028 0.000 2.588 49 A HA 0.933 5.252 4.320 -0.002 0.000 0.290 49 A C -1.796 175.597 177.584 -0.319 0.000 1.136 49 A CA -0.785 51.169 52.037 -0.138 0.000 0.681 49 A CB 1.352 20.419 19.000 0.111 0.000 1.282 49 A HN 0.888 nan 8.150 nan 0.000 0.421 50 I N -0.033 120.241 120.570 -0.494 0.000 2.619 50 I HA 0.744 4.913 4.170 -0.002 0.000 0.292 50 I C -1.986 173.842 176.117 -0.481 0.000 1.100 50 I CA -0.852 60.258 61.300 -0.316 0.000 1.043 50 I CB 1.515 39.497 38.000 -0.029 0.000 1.239 50 I HN 0.540 nan 8.210 nan 0.000 0.420 51 F N 4.923 124.736 119.950 -0.228 0.000 2.546 51 F HA 0.527 5.053 4.527 -0.002 0.000 0.320 51 F C -0.184 175.551 175.800 -0.107 0.000 1.076 51 F CA -0.870 57.051 58.000 -0.133 0.000 0.928 51 F CB 1.415 40.168 39.000 -0.411 0.000 1.189 51 F HN 0.306 nan 8.300 nan 0.000 0.465 52 N N 1.429 120.203 118.700 0.124 0.000 2.446 52 N HA 0.428 5.167 4.740 -0.002 0.000 0.265 52 N C -1.648 173.796 175.510 -0.109 0.000 0.975 52 N CA -0.253 52.748 53.050 -0.082 0.000 0.928 52 N CB 1.446 39.767 38.487 -0.275 0.000 1.160 52 N HN 0.499 nan 8.380 nan 0.000 0.495 53 C N 3.770 122.931 119.300 -0.232 0.000 2.301 53 C HA 0.492 4.951 4.460 -0.002 0.000 0.323 53 C C -2.031 172.808 174.990 -0.252 0.000 1.265 53 C CA -1.555 57.238 59.018 -0.375 0.000 1.503 53 C CB 1.276 28.426 27.740 -0.984 0.000 2.195 53 C HN 0.522 nan 8.230 nan 0.000 0.477 54 P HA 0.217 nan 4.420 nan 0.000 0.270 54 P C -0.215 177.027 177.300 -0.096 0.000 1.223 54 P CA 0.151 63.191 63.100 -0.100 0.000 0.785 54 P CB 0.514 32.176 31.700 -0.063 0.000 0.923 55 A N 1.815 124.593 122.820 -0.071 0.000 2.511 55 A HA 0.424 4.743 4.320 -0.002 0.000 0.242 55 A C 1.462 178.995 177.584 -0.085 0.000 1.069 55 A CA 0.732 52.720 52.037 -0.082 0.000 0.763 55 A CB -1.483 17.490 19.000 -0.046 0.000 1.001 55 A HN 0.871 nan 8.150 nan 0.000 0.498 56 G N 1.313 109.996 108.800 -0.194 0.000 2.159 56 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.256 56 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.256 56 G C 0.540 175.449 174.900 0.014 0.000 0.977 56 G CA 0.929 45.981 45.100 -0.081 0.000 0.652 56 G HN 2.079 nan 8.290 nan 0.000 0.531 57 S N -0.499 115.159 115.700 -0.070 0.000 2.693 57 S HA 0.895 5.364 4.470 -0.002 0.000 0.276 57 S C 0.169 174.865 174.600 0.160 0.000 1.192 57 S CA 0.686 58.906 58.200 0.033 0.000 0.994 57 S CB 2.333 65.495 63.200 -0.063 0.000 1.012 57 S HN 2.049 nan 8.310 nan 0.000 0.550 58 S N -0.550 115.231 115.700 0.135 0.000 2.611 58 S HA 0.682 5.151 4.470 -0.002 0.000 0.268 58 S C -1.530 173.101 174.600 0.052 0.000 1.156 58 S CA -1.035 57.296 58.200 0.218 0.000 0.817 58 S CB 0.084 63.487 63.200 0.339 0.000 1.122 58 S HN 0.593 nan 8.310 nan 0.000 0.466 59 F N 1.199 121.326 119.950 0.294 0.000 2.470 59 F HA 0.791 5.317 4.527 -0.002 0.000 0.329 59 F C 1.059 177.096 175.800 0.394 0.000 1.072 59 F CA -0.193 58.013 58.000 0.343 0.000 0.989 59 F CB 1.567 40.776 39.000 0.349 0.000 1.193 59 F HN 1.001 nan 8.300 nan 0.000 0.481 60 A N 1.114 124.346 122.820 0.686 0.000 2.386 60 A HA 0.371 4.689 4.320 -0.002 0.000 0.246 60 A C 0.071 178.048 177.584 0.654 0.000 1.089 60 A CA -0.489 51.884 52.037 0.560 0.000 0.790 60 A CB -0.188 19.108 19.000 0.493 0.000 1.042 60 A HN 0.714 nan 8.150 nan 0.000 0.497 61 S N 1.923 117.867 115.700 0.406 0.000 2.546 61 S HA 0.399 4.868 4.470 -0.002 0.000 0.290 61 S C 0.077 174.817 174.600 0.234 0.000 1.290 61 S CA 0.236 58.583 58.200 0.245 0.000 1.069 61 S CB -0.294 62.987 63.200 0.136 0.000 0.846 61 S HN 0.911 nan 8.310 nan 0.000 0.495 62 H N -0.010 119.023 119.070 -0.062 0.000 3.014 62 H HA 0.575 5.130 4.556 -0.001 0.000 0.337 62 H C -1.692 173.503 175.328 -0.221 0.000 1.320 62 H CA -1.146 54.714 56.048 -0.314 0.000 1.128 62 H CB 0.558 29.748 29.762 -0.954 0.000 1.862 62 H HN 0.459 nan 8.280 nan 0.000 0.536 63 I N 1.777 122.248 120.570 -0.166 0.000 2.509 63 I HA 0.187 4.356 4.170 -0.002 0.000 0.293 63 I C -0.066 175.983 176.117 -0.114 0.000 1.020 63 I CA -0.714 60.502 61.300 -0.141 0.000 1.088 63 I CB 2.014 39.967 38.000 -0.079 0.000 1.267 63 I HN 0.459 nan 8.210 nan 0.000 0.430 64 H N 5.069 124.023 119.070 -0.193 0.000 2.723 64 H HA 0.203 4.758 4.556 -0.002 0.000 0.294 64 H C 0.684 175.974 175.328 -0.064 0.000 1.079 64 H CA -0.203 55.779 56.048 -0.110 0.000 1.411 64 H CB 1.723 31.387 29.762 -0.164 0.000 1.439 64 H HN 0.839 nan 8.280 nan 0.000 0.474 65 A N 3.839 126.686 122.820 0.045 0.000 1.930 65 A HA 0.037 4.356 4.320 -0.002 0.000 0.217 65 A C 1.409 179.038 177.584 0.075 0.000 1.175 65 A CA 1.294 53.363 52.037 0.054 0.000 0.627 65 A CB 0.063 19.099 19.000 0.060 0.000 0.815 65 A HN 0.719 nan 8.150 nan 0.000 0.443 66 G N -1.829 107.034 108.800 0.105 0.000 3.015 66 G HA2 0.555 4.513 3.960 -0.002 0.000 0.281 66 G HA3 0.555 4.513 3.960 -0.002 0.000 0.281 66 G C -3.196 171.739 174.900 0.059 0.000 1.386 66 G CA -1.404 43.751 45.100 0.092 0.000 0.959 66 G HN 0.016 nan 8.290 nan 0.000 0.522 67 P HA 0.357 nan 4.420 nan 0.000 0.271 67 P C -0.166 177.066 177.300 -0.114 0.000 1.216 67 P CA 0.149 63.158 63.100 -0.151 0.000 0.776 67 P CB 1.622 33.314 31.700 -0.014 0.000 0.881 68 G N 1.824 110.454 108.800 -0.283 0.000 2.591 68 G HA2 0.504 4.463 3.960 -0.002 0.000 0.306 68 G HA3 0.504 4.463 3.960 -0.002 0.000 0.306 68 G C -1.390 173.334 174.900 -0.294 0.000 1.334 68 G CA -0.547 44.410 45.100 -0.238 0.000 0.981 68 G HN 0.435 nan 8.290 nan 0.000 0.491 69 E N 0.456 120.529 120.200 -0.212 0.000 2.224 69 E HA 0.393 4.742 4.350 -0.002 0.000 0.265 69 E C -1.436 175.124 176.600 -0.067 0.000 0.878 69 E CA -0.762 55.563 56.400 -0.125 0.000 0.759 69 E CB 2.373 32.172 29.700 0.165 0.000 1.164 69 E HN 0.623 nan 8.360 nan 0.000 0.414 70 Y N 0.593 120.815 120.300 -0.130 0.000 2.509 70 Y HA 0.625 5.173 4.550 -0.002 0.000 0.341 70 Y C -1.388 174.678 175.900 0.277 0.000 1.038 70 Y CA -1.759 56.395 58.100 0.091 0.000 1.089 70 Y CB 1.115 39.596 38.460 0.035 0.000 1.241 70 Y HN 0.515 nan 8.280 nan 0.000 0.468 71 F N 5.613 125.880 119.950 0.527 0.000 2.513 71 F HA 0.473 4.999 4.527 -0.002 0.000 0.358 71 F C -1.499 174.596 175.800 0.492 0.000 1.118 71 F CA -1.452 56.813 58.000 0.442 0.000 1.037 71 F CB 0.861 40.080 39.000 0.364 0.000 1.276 71 F HN 0.649 nan 8.300 nan 0.000 0.446 72 L N 7.117 128.707 121.223 0.611 0.000 2.342 72 L HA 0.223 4.561 4.340 -0.002 0.000 0.285 72 L C 1.107 178.009 176.870 0.054 0.000 1.095 72 L CA 0.500 55.533 54.840 0.321 0.000 0.843 72 L CB 0.900 43.141 42.059 0.304 0.000 1.201 72 L HN 0.746 nan 8.230 nan 0.000 0.445 73 T N 0.859 115.320 114.554 -0.154 0.000 3.051 73 T HA 0.231 4.580 4.350 -0.002 0.000 0.255 73 T C 0.502 175.175 174.700 -0.045 0.000 1.085 73 T CA 0.238 62.179 62.100 -0.265 0.000 1.109 73 T CB 0.009 68.645 68.868 -0.387 0.000 0.921 73 T HN 0.517 nan 8.240 nan 0.000 0.488 74 K N 0.258 120.671 120.400 0.021 0.000 2.523 74 K HA 0.572 4.891 4.320 -0.002 0.000 0.257 74 K C 0.115 176.753 176.600 0.063 0.000 0.932 74 K CA -0.608 55.702 56.287 0.039 0.000 0.812 74 K CB 2.198 34.705 32.500 0.011 0.000 1.326 74 K HN 0.243 nan 8.250 nan 0.000 0.433 75 G N 1.864 110.698 108.800 0.057 0.000 2.542 75 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.235 75 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.235 75 G C -1.182 173.727 174.900 0.015 0.000 1.286 75 G CA -0.058 45.069 45.100 0.045 0.000 0.904 75 G HN 0.662 nan 8.290 nan 0.000 0.577 76 K N -0.814 119.566 120.400 -0.033 0.000 2.498 76 K HA 0.696 5.014 4.320 -0.002 0.000 0.254 76 K C -0.832 175.661 176.600 -0.177 0.000 0.933 76 K CA -0.763 55.403 56.287 -0.202 0.000 0.806 76 K CB 1.611 33.893 32.500 -0.363 0.000 1.301 76 K HN 0.942 nan 8.250 nan 0.000 0.432 77 M N 3.342 122.762 119.600 -0.300 0.000 2.327 77 M HA 0.350 4.828 4.480 -0.002 0.000 0.298 77 M C -1.624 174.399 176.300 -0.462 0.000 1.065 77 M CA -0.338 54.656 55.300 -0.509 0.000 0.916 77 M CB 2.022 34.287 32.600 -0.558 0.000 1.630 77 M HN 0.595 nan 8.290 nan 0.000 0.442 78 E N 3.519 123.443 120.200 -0.460 0.000 2.081 78 E HA 0.431 4.780 4.350 -0.002 0.000 0.276 78 E C -1.329 175.067 176.600 -0.340 0.000 0.950 78 E CA -0.582 55.647 56.400 -0.285 0.000 0.776 78 E CB 2.616 32.244 29.700 -0.120 0.000 1.094 78 E HN 0.488 nan 8.360 nan 0.000 0.402 79 V N 4.249 123.970 119.914 -0.321 0.000 2.581 79 V HA 0.340 4.459 4.120 -0.002 0.000 0.303 79 V C 0.177 176.116 176.094 -0.258 0.000 1.041 79 V CA -0.513 61.551 62.300 -0.393 0.000 0.907 79 V CB 1.040 32.576 31.823 -0.479 0.000 0.994 79 V HN 0.852 nan 8.190 nan 0.000 0.442 80 R N 4.323 124.668 120.500 -0.258 0.000 3.641 80 R HA -0.191 4.148 4.340 -0.002 0.000 0.286 80 R C 1.075 177.324 176.300 -0.085 0.000 1.153 80 R CA 0.909 56.944 56.100 -0.109 0.000 0.775 80 R CB -1.771 28.496 30.300 -0.055 0.000 1.215 80 R HN 1.866 nan 8.270 nan 0.000 0.474 81 G N -1.998 106.739 108.800 -0.104 0.000 2.194 81 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.236 81 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.236 81 G C 0.652 175.507 174.900 -0.076 0.000 0.987 81 G CA 0.157 45.208 45.100 -0.082 0.000 0.635 81 G HN 1.437 nan 8.290 nan 0.000 0.520 82 G N -0.075 108.674 108.800 -0.085 0.000 2.795 82 G HA2 0.193 4.152 3.960 -0.002 0.000 0.664 82 G HA3 0.193 4.152 3.960 -0.002 0.000 0.664 82 G C 0.655 175.535 174.900 -0.033 0.000 1.381 82 G CA 0.777 45.838 45.100 -0.065 0.000 0.853 82 G HN 1.720 nan 8.290 nan 0.000 0.545 83 E N -0.382 119.813 120.200 -0.007 0.000 2.153 83 E HA -0.244 4.105 4.350 -0.002 0.000 0.194 83 E C 2.154 178.758 176.600 0.005 0.000 0.988 83 E CA 1.675 58.082 56.400 0.012 0.000 0.811 83 E CB -0.249 29.475 29.700 0.041 0.000 0.746 83 E HN 0.743 nan 8.360 nan 0.000 0.466 84 Q N 0.711 120.511 119.800 0.001 0.000 2.437 84 Q HA -0.112 4.227 4.340 -0.002 0.000 0.210 84 Q C 0.434 176.426 176.000 -0.013 0.000 0.972 84 Q CA 1.093 56.894 55.803 -0.003 0.000 0.903 84 Q CB 0.112 28.847 28.738 -0.005 0.000 0.967 84 Q HN 0.352 nan 8.270 nan 0.000 0.486 85 E N -0.296 119.892 120.200 -0.020 0.000 2.887 85 E HA 0.266 4.615 4.350 -0.002 0.000 0.206 85 E C 0.328 176.916 176.600 -0.020 0.000 0.983 85 E CA 0.126 56.512 56.400 -0.024 0.000 1.141 85 E CB 0.874 30.553 29.700 -0.036 0.000 1.061 85 E HN 0.469 nan 8.360 nan 0.000 0.468 86 G N 0.569 109.361 108.800 -0.013 0.000 2.179 86 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.260 86 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.260 86 G C 0.671 175.565 174.900 -0.011 0.000 0.977 86 G CA 0.228 45.323 45.100 -0.008 0.000 0.641 86 G HN 0.537 nan 8.290 nan 0.000 0.533 87 G N -0.780 108.008 108.800 -0.021 0.000 2.945 87 G HA2 0.697 4.656 3.960 -0.002 0.000 0.156 87 G HA3 0.697 4.656 3.960 -0.002 0.000 0.156 87 G C -0.131 174.757 174.900 -0.020 0.000 1.375 87 G CA 0.572 45.654 45.100 -0.030 0.000 1.039 87 G HN 0.994 nan 8.290 nan 0.000 0.586 88 S N -1.310 114.367 115.700 -0.038 0.000 2.548 88 S HA 0.631 5.100 4.470 -0.002 0.000 0.286 88 S C -0.935 173.642 174.600 -0.039 0.000 1.098 88 S CA -0.425 57.769 58.200 -0.011 0.000 0.930 88 S CB 2.056 65.266 63.200 0.017 0.000 1.070 88 S HN 0.481 nan 8.310 nan 0.000 0.480 89 T N 2.525 117.082 114.554 0.005 0.000 2.788 89 T HA 0.632 4.980 4.350 -0.002 0.000 0.296 89 T C -0.226 174.477 174.700 0.004 0.000 1.009 89 T CA -0.347 61.725 62.100 -0.047 0.000 0.949 89 T CB 1.033 69.905 68.868 0.006 0.000 0.946 89 T HN 0.717 nan 8.240 nan 0.000 0.453 90 A N 3.719 126.483 122.820 -0.094 0.000 2.301 90 A HA 0.746 5.065 4.320 -0.002 0.000 0.312 90 A C -1.230 176.298 177.584 -0.092 0.000 1.182 90 A CA -0.496 51.560 52.037 0.031 0.000 0.826 90 A CB 0.342 19.389 19.000 0.079 0.000 1.134 90 A HN 0.788 nan 8.150 nan 0.000 0.501 91 Y N 0.930 121.281 120.300 0.085 0.000 2.364 91 Y HA 0.538 5.086 4.550 -0.002 0.000 0.340 91 Y C 0.724 176.695 175.900 0.118 0.000 0.975 91 Y CA -0.424 57.726 58.100 0.083 0.000 1.089 91 Y CB 1.875 40.374 38.460 0.066 0.000 1.192 91 Y HN 0.853 nan 8.280 nan 0.000 0.454 92 A N 5.532 128.492 122.820 0.234 0.000 2.477 92 A HA 0.456 4.774 4.320 -0.002 0.000 0.246 92 A C -2.211 175.496 177.584 0.206 0.000 1.078 92 A CA -1.061 51.101 52.037 0.207 0.000 0.770 92 A CB -0.486 18.597 19.000 0.137 0.000 1.011 92 A HN 0.515 nan 8.150 nan 0.000 0.494 93 P HA 0.515 nan 4.420 nan 0.000 0.288 93 P C -0.744 176.767 177.300 0.350 0.000 1.267 93 P CA -0.206 63.085 63.100 0.319 0.000 0.815 93 P CB 1.494 33.413 31.700 0.364 0.000 0.989 94 S N 1.650 117.620 115.700 0.449 0.000 2.588 94 S HA 0.555 5.024 4.470 -0.002 0.000 0.269 94 S C -1.595 173.281 174.600 0.459 0.000 1.157 94 S CA -0.781 57.648 58.200 0.381 0.000 0.824 94 S CB 1.475 64.863 63.200 0.314 0.000 1.126 94 S HN 0.537 nan 8.310 nan 0.000 0.464 95 Y N 0.349 120.724 120.300 0.126 0.000 2.549 95 Y HA 0.797 5.346 4.550 -0.002 0.000 0.339 95 Y C -0.191 175.480 175.900 -0.381 0.000 1.053 95 Y CA -0.014 58.040 58.100 -0.076 0.000 1.105 95 Y CB 1.878 40.267 38.460 -0.118 0.000 1.258 95 Y HN 1.261 nan 8.280 nan 0.000 0.478 96 G N 3.237 110.773 108.800 -2.107 0.000 2.746 96 G HA2 0.439 4.398 3.960 -0.002 0.000 0.297 96 G HA3 0.439 4.398 3.960 -0.002 0.000 0.297 96 G C -2.643 171.400 174.900 -1.430 0.000 1.426 96 G CA -0.707 43.306 45.100 -1.812 0.000 0.989 96 G HN 0.567 nan 8.290 nan 0.000 0.520 97 F N 1.949 121.455 119.950 -0.740 0.000 2.427 97 F HA 0.592 5.118 4.527 -0.002 0.000 0.348 97 F C -0.462 175.224 175.800 -0.189 0.000 1.125 97 F CA -0.950 56.843 58.000 -0.346 0.000 0.989 97 F CB 1.845 40.795 39.000 -0.083 0.000 1.165 97 F HN 0.209 nan 8.300 nan 0.000 0.442 98 E N 4.611 124.415 120.200 -0.660 0.000 2.102 98 E HA 0.198 4.546 4.350 -0.002 0.000 0.263 98 E C -0.297 175.832 176.600 -0.784 0.000 0.894 98 E CA -0.265 55.811 56.400 -0.540 0.000 0.746 98 E CB 1.466 30.922 29.700 -0.408 0.000 1.129 98 E HN 0.661 nan 8.360 nan 0.000 0.416 99 S N 1.793 117.118 115.700 -0.625 0.000 2.608 99 S HA 0.126 4.595 4.470 -0.002 0.000 0.261 99 S C 0.666 175.130 174.600 -0.227 0.000 1.314 99 S CA -0.696 57.239 58.200 -0.442 0.000 0.992 99 S CB 1.106 64.241 63.200 -0.107 0.000 0.935 99 S HN 0.317 nan 8.310 nan 0.000 0.564 100 S N 0.414 116.053 115.700 -0.102 0.000 2.544 100 S HA 0.425 4.894 4.470 -0.002 0.000 0.290 100 S C 1.425 176.008 174.600 -0.029 0.000 1.276 100 S CA 0.617 58.802 58.200 -0.024 0.000 1.075 100 S CB -1.028 62.184 63.200 0.021 0.000 0.849 100 S HN 2.158 nan 8.310 nan 0.000 0.494 101 G N 3.071 111.857 108.800 -0.024 0.000 2.232 101 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.226 101 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.226 101 G C 0.323 175.177 174.900 -0.077 0.000 0.996 101 G CA -0.060 45.019 45.100 -0.036 0.000 0.626 101 G HN 1.633 nan 8.290 nan 0.000 0.509 102 A N 0.422 123.159 122.820 -0.138 0.000 2.566 102 A HA 0.497 4.816 4.320 -0.002 0.000 0.245 102 A C 0.339 177.755 177.584 -0.279 0.000 1.056 102 A CA 0.927 52.831 52.037 -0.222 0.000 0.757 102 A CB 0.332 19.099 19.000 -0.388 0.000 0.979 102 A HN 1.653 nan 8.150 nan 0.000 0.508 103 L N 4.205 125.338 121.223 -0.150 0.000 2.257 103 L HA 0.389 4.727 4.340 -0.002 0.000 0.290 103 L C -0.244 176.621 176.870 -0.008 0.000 1.044 103 L CA 0.234 55.001 54.840 -0.123 0.000 0.810 103 L CB 0.351 42.375 42.059 -0.057 0.000 1.193 103 L HN 0.686 nan 8.230 nan 0.000 0.425 104 H N 4.551 123.444 119.070 -0.294 0.000 2.632 104 H HA 0.269 4.824 4.556 -0.002 0.000 0.258 104 H C 1.013 176.163 175.328 -0.297 0.000 1.278 104 H CA -0.181 55.652 56.048 -0.359 0.000 1.352 104 H CB 1.245 30.648 29.762 -0.599 0.000 1.418 104 H HN 0.947 nan 8.280 nan 0.000 0.513 105 G N 2.024 110.804 108.800 -0.033 0.000 2.418 105 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.217 105 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.217 105 G C 0.742 175.671 174.900 0.048 0.000 1.158 105 G CA 0.557 45.656 45.100 -0.002 0.000 0.771 105 G HN 0.442 nan 8.290 nan 0.000 0.545 106 K N 0.559 120.980 120.400 0.034 0.000 2.956 106 K HA 0.173 4.492 4.320 -0.002 0.000 0.239 106 K C -1.013 175.622 176.600 0.059 0.000 1.253 106 K CA -0.300 56.039 56.287 0.088 0.000 0.963 106 K CB 0.272 32.795 32.500 0.039 0.000 1.297 106 K HN 0.020 nan 8.250 nan 0.000 0.566 107 T N 3.207 117.806 114.554 0.075 0.000 2.829 107 T HA 0.065 4.414 4.350 -0.002 0.000 0.293 107 T C -0.613 174.044 174.700 -0.073 0.000 0.970 107 T CA 0.496 62.537 62.100 -0.097 0.000 1.168 107 T CB -0.224 68.593 68.868 -0.084 0.000 0.911 107 T HN 0.279 nan 8.240 nan 0.000 0.535 108 F N 4.068 123.736 119.950 -0.471 0.000 2.508 108 F HA 0.612 5.138 4.527 -0.002 0.000 0.325 108 F C -1.348 174.021 175.800 -0.718 0.000 1.090 108 F CA -2.005 55.741 58.000 -0.422 0.000 0.945 108 F CB 1.078 39.949 39.000 -0.215 0.000 1.156 108 F HN 0.428 nan 8.300 nan 0.000 0.463 109 F N 6.900 126.354 119.950 -0.826 0.000 2.366 109 F HA 0.392 4.918 4.527 -0.002 0.000 0.366 109 F C -1.960 173.271 175.800 -0.948 0.000 1.096 109 F CA -1.978 55.624 58.000 -0.663 0.000 1.060 109 F CB 1.080 39.858 39.000 -0.369 0.000 1.282 109 F HN 0.336 nan 8.300 nan 0.000 0.450 110 P HA -0.066 nan 4.420 nan 0.000 0.223 110 P C 0.038 177.243 177.300 -0.157 0.000 1.151 110 P CA 0.952 63.853 63.100 -0.331 0.000 0.787 110 P CB 0.700 32.362 31.700 -0.063 0.000 0.788 111 V N -1.137 118.704 119.914 -0.121 0.000 3.078 111 V HA 0.188 4.307 4.120 -0.002 0.000 0.311 111 V C -0.298 175.773 176.094 -0.038 0.000 1.138 111 V CA -1.292 60.975 62.300 -0.054 0.000 1.007 111 V CB 2.485 34.292 31.823 -0.027 0.000 1.045 111 V HN -0.167 nan 8.190 nan 0.000 0.432 112 E N 1.821 121.998 120.200 -0.037 0.000 2.480 112 E HA 0.247 4.595 4.350 -0.002 0.000 0.258 112 E C -0.528 176.051 176.600 -0.036 0.000 0.984 112 E CA 0.323 56.692 56.400 -0.051 0.000 0.930 112 E CB 0.491 30.163 29.700 -0.045 0.000 0.936 112 E HN 0.694 nan 8.360 nan 0.000 0.466 113 S N 3.274 118.932 115.700 -0.069 0.000 2.732 113 S HA 0.469 4.938 4.470 -0.002 0.000 0.293 113 S C -1.149 173.423 174.600 -0.047 0.000 1.159 113 S CA -0.872 57.313 58.200 -0.025 0.000 0.847 113 S CB 1.891 65.137 63.200 0.077 0.000 1.169 113 S HN 0.628 nan 8.310 nan 0.000 0.501 114 Q N 0.311 120.144 119.800 0.055 0.000 2.352 114 Q HA 0.599 4.938 4.340 -0.002 0.000 0.270 114 Q C -2.204 173.947 176.000 0.252 0.000 1.006 114 Q CA -0.735 55.120 55.803 0.087 0.000 0.880 114 Q CB 1.452 30.197 28.738 0.012 0.000 1.392 114 Q HN 0.736 nan 8.270 nan 0.000 0.401 115 F N 1.059 121.088 119.950 0.131 0.000 2.641 115 F HA 0.606 5.132 4.527 -0.001 0.000 0.308 115 F C -2.288 173.723 175.800 0.352 0.000 1.105 115 F CA -1.039 57.078 58.000 0.196 0.000 0.964 115 F CB 1.058 40.167 39.000 0.182 0.000 1.294 115 F HN 0.531 nan 8.300 nan 0.000 0.442 116 Y N 4.774 125.225 120.300 0.251 0.000 2.387 116 Y HA 0.784 5.333 4.550 -0.002 0.000 0.336 116 Y C -1.015 175.082 175.900 0.329 0.000 1.067 116 Y CA -1.187 57.027 58.100 0.191 0.000 1.114 116 Y CB 1.782 40.348 38.460 0.177 0.000 1.208 116 Y HN 1.012 nan 8.280 nan 0.000 0.458 117 M N 4.940 124.369 119.600 -0.286 0.000 2.413 117 M HA 0.380 4.859 4.480 -0.002 0.000 0.287 117 M C -1.604 174.271 176.300 -0.708 0.000 1.186 117 M CA -0.408 54.701 55.300 -0.318 0.000 0.927 117 M CB 2.193 34.709 32.600 -0.139 0.000 1.715 117 M HN 0.788 nan 8.290 nan 0.000 0.478 118 T N 0.638 114.803 114.554 -0.648 0.000 2.823 118 T HA 0.768 5.117 4.350 -0.002 0.000 0.279 118 T C -0.997 173.275 174.700 -0.712 0.000 0.998 118 T CA -0.478 61.322 62.100 -0.500 0.000 0.994 118 T CB 0.711 69.484 68.868 -0.159 0.000 0.960 118 T HN 0.374 nan 8.240 nan 0.000 0.448 119 F N 1.749 121.449 119.950 -0.416 0.000 2.520 119 F HA 0.638 5.164 4.527 -0.002 0.000 0.322 119 F C -0.489 175.177 175.800 -0.224 0.000 1.103 119 F CA -1.513 56.217 58.000 -0.449 0.000 0.926 119 F CB 1.879 40.272 39.000 -1.012 0.000 1.154 119 F HN 0.461 nan 8.300 nan 0.000 0.453 120 L N 3.215 124.520 121.223 0.136 0.000 2.276 120 L HA 0.857 5.196 4.340 -0.002 0.000 0.286 120 L C 0.073 177.089 176.870 0.243 0.000 1.024 120 L CA 0.172 55.123 54.840 0.185 0.000 0.826 120 L CB 0.429 42.571 42.059 0.138 0.000 1.211 120 L HN 0.860 nan 8.230 nan 0.000 0.422 121 G N 5.041 114.047 108.800 0.344 0.000 2.698 121 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.225 121 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.225 121 G C -3.086 172.063 174.900 0.415 0.000 1.345 121 G CA -0.428 44.866 45.100 0.324 0.000 0.871 121 G HN 0.648 nan 8.290 nan 0.000 0.540 122 P HA 0.625 nan 4.420 nan 0.000 0.280 122 P C -0.432 176.909 177.300 0.069 0.000 1.272 122 P CA -0.635 62.580 63.100 0.192 0.000 0.819 122 P CB 1.152 32.894 31.700 0.071 0.000 1.122 123 L N 1.894 123.108 121.223 -0.015 0.000 2.298 123 L HA 0.379 4.718 4.340 -0.002 0.000 0.284 123 L C 0.199 176.962 176.870 -0.179 0.000 1.013 123 L CA -0.644 54.045 54.840 -0.251 0.000 0.824 123 L CB 0.920 42.688 42.059 -0.483 0.000 1.221 123 L HN 0.216 nan 8.230 nan 0.000 0.418 124 N N 3.775 122.382 118.700 -0.154 0.000 2.469 124 N HA 0.285 5.024 4.740 -0.002 0.000 0.239 124 N C -0.704 174.781 175.510 -0.042 0.000 1.053 124 N CA -0.120 52.913 53.050 -0.029 0.000 0.937 124 N CB 0.624 39.111 38.487 -0.001 0.000 1.163 124 N HN 0.274 nan 8.380 nan 0.000 0.509 125 F N 2.606 122.638 119.950 0.137 0.000 2.467 125 F HA 0.295 4.821 4.527 -0.002 0.000 0.362 125 F C 1.321 177.210 175.800 0.149 0.000 1.090 125 F CA -0.634 57.497 58.000 0.218 0.000 1.202 125 F CB 0.426 39.642 39.000 0.359 0.000 1.113 125 F HN 0.293 nan 8.300 nan 0.000 0.541 126 I N -0.119 120.598 120.570 0.245 0.000 2.797 126 I HA 0.622 4.791 4.170 -0.002 0.000 0.307 126 I C -0.691 175.504 176.117 0.130 0.000 1.033 126 I CA -1.227 60.161 61.300 0.148 0.000 1.071 126 I CB 1.875 39.923 38.000 0.080 0.000 1.255 126 I HN 0.447 nan 8.210 nan 0.000 0.445 127 D N 1.739 122.189 120.400 0.084 0.000 2.478 127 D HA 0.113 4.751 4.640 -0.002 0.000 0.274 127 D C 0.360 176.687 176.300 0.046 0.000 1.234 127 D CA -0.302 53.733 54.000 0.058 0.000 1.069 127 D CB 0.388 41.210 40.800 0.035 0.000 1.113 127 D HN 0.522 nan 8.370 nan 0.000 0.571 128 D N -1.300 119.118 120.400 0.031 0.000 2.350 128 D HA -0.089 4.550 4.640 -0.002 0.000 0.216 128 D C 0.492 176.802 176.300 0.017 0.000 0.968 128 D CA 0.799 54.812 54.000 0.023 0.000 0.894 128 D CB -0.295 40.514 40.800 0.015 0.000 0.909 128 D HN 0.438 nan 8.370 nan 0.000 0.520 129 N N -0.706 118.004 118.700 0.018 0.000 2.280 129 N HA 0.166 4.905 4.740 -0.002 0.000 0.192 129 N C 1.074 176.593 175.510 0.016 0.000 1.109 129 N CA 0.302 53.360 53.050 0.014 0.000 0.855 129 N CB 1.115 39.609 38.487 0.012 0.000 0.974 129 N HN 0.068 nan 8.380 nan 0.000 0.482 130 G N 1.296 110.109 108.800 0.023 0.000 2.159 130 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.256 130 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.256 130 G C 0.074 174.991 174.900 0.028 0.000 0.977 130 G CA -0.121 44.993 45.100 0.023 0.000 0.652 130 G HN 0.315 nan 8.290 nan 0.000 0.531 131 K N 0.796 121.215 120.400 0.032 0.000 2.276 131 K HA 0.504 4.823 4.320 -0.002 0.000 0.283 131 K C 0.803 177.434 176.600 0.051 0.000 1.044 131 K CA -0.615 55.692 56.287 0.034 0.000 0.944 131 K CB 0.844 33.360 32.500 0.027 0.000 1.012 131 K HN 0.014 nan 8.250 nan 0.000 0.472 132 V N 7.248 127.193 119.914 0.052 0.000 2.450 132 V HA -0.051 4.068 4.120 -0.002 0.000 0.281 132 V C 1.335 177.479 176.094 0.083 0.000 1.019 132 V CA 0.380 62.725 62.300 0.075 0.000 1.062 132 V CB 0.056 31.915 31.823 0.060 0.000 0.979 132 V HN 0.769 nan 8.190 nan 0.000 0.477 133 I N 2.217 122.861 120.570 0.123 0.000 3.854 133 I HA 0.679 4.848 4.170 -0.002 0.000 0.312 133 I C 0.709 176.910 176.117 0.141 0.000 1.273 133 I CA 0.350 61.714 61.300 0.107 0.000 1.298 133 I CB 0.450 38.502 38.000 0.087 0.000 1.071 133 I HN 0.565 nan 8.210 nan 0.000 0.428 134 A N 0.729 123.675 122.820 0.209 0.000 2.530 134 A HA 0.542 4.861 4.320 -0.002 0.000 0.297 134 A C -0.807 176.899 177.584 0.203 0.000 1.059 134 A CA -0.324 51.837 52.037 0.206 0.000 0.782 134 A CB 1.157 20.347 19.000 0.318 0.000 1.301 134 A HN 0.087 nan 8.150 nan 0.000 0.394 135 S N 2.927 118.678 115.700 0.086 0.000 2.474 135 S HA 0.549 5.017 4.470 -0.002 0.000 0.320 135 S C -0.358 174.226 174.600 -0.026 0.000 1.067 135 S CA -0.498 57.730 58.200 0.047 0.000 1.127 135 S CB -0.414 62.794 63.200 0.014 0.000 0.971 135 S HN 0.488 nan 8.310 nan 0.000 0.472 136 I N 5.450 126.013 120.570 -0.012 0.000 2.291 136 I HA 0.394 4.563 4.170 -0.002 0.000 0.290 136 I C 1.063 177.047 176.117 -0.223 0.000 1.050 136 I CA -0.161 61.040 61.300 -0.166 0.000 1.245 136 I CB 0.216 38.109 38.000 -0.178 0.000 1.405 136 I HN 0.687 nan 8.210 nan 0.000 0.478 137 G N 6.223 114.795 108.800 -0.379 0.000 2.938 137 G HA2 0.322 4.281 3.960 -0.002 0.000 0.258 137 G HA3 0.322 4.281 3.960 -0.002 0.000 0.258 137 G C 0.824 175.108 174.900 -1.027 0.000 1.356 137 G CA -0.482 44.350 45.100 -0.447 0.000 1.052 137 G HN 0.671 nan 8.290 nan 0.000 0.550 138 W N -0.310 120.454 121.300 -0.895 0.000 2.321 138 W HA -0.083 4.574 4.660 -0.005 0.000 0.306 138 W C 1.773 178.028 176.519 -0.440 0.000 1.217 138 W CA 1.778 58.668 57.345 -0.759 0.000 1.257 138 W CB -1.272 28.059 29.460 -0.216 0.000 1.145 138 W HN 0.456 nan 8.180 nan 0.000 0.509 139 A N 1.712 123.565 122.820 -1.612 0.000 1.873 139 A HA -0.206 4.113 4.320 -0.002 0.000 0.215 139 A C 1.876 179.060 177.584 -0.668 0.000 1.186 139 A CA 2.152 53.363 52.037 -1.377 0.000 0.616 139 A CB -0.857 17.261 19.000 -1.469 0.000 0.823 139 A HN 0.287 nan 8.150 nan 0.000 0.442 140 E N 0.265 120.104 120.200 -0.602 0.000 2.110 140 E HA -0.021 4.328 4.350 -0.002 0.000 0.193 140 E C 2.185 178.566 176.600 -0.364 0.000 0.988 140 E CA 1.337 57.484 56.400 -0.421 0.000 0.804 140 E CB -0.526 28.933 29.700 -0.401 0.000 0.745 140 E HN 0.572 nan 8.360 nan 0.000 0.458 141 A N 0.773 123.306 122.820 -0.479 0.000 1.902 141 A HA -0.281 4.037 4.320 -0.002 0.000 0.217 141 A C 2.202 179.810 177.584 0.040 0.000 1.181 141 A CA 1.818 53.694 52.037 -0.268 0.000 0.623 141 A CB -0.617 18.016 19.000 -0.611 0.000 0.818 141 A HN 0.309 nan 8.150 nan 0.000 0.443 142 Q N -0.543 119.224 119.800 -0.054 0.000 2.167 142 Q HA -0.085 4.254 4.340 -0.002 0.000 0.202 142 Q C 1.964 178.021 176.000 0.096 0.000 0.970 142 Q CA 1.549 57.407 55.803 0.092 0.000 0.855 142 Q CB -0.502 28.290 28.738 0.089 0.000 0.911 142 Q HN 0.565 nan 8.270 nan 0.000 0.438 143 G N 0.320 109.100 108.800 -0.034 0.000 2.404 143 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.215 143 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.215 143 G C 1.449 176.353 174.900 0.007 0.000 1.174 143 G CA 0.771 45.846 45.100 -0.042 0.000 0.780 143 G HN 0.486 nan 8.290 nan 0.000 0.537 144 A N 0.158 122.999 122.820 0.035 0.000 1.930 144 A HA -0.016 4.303 4.320 -0.002 0.000 0.217 144 A C 2.147 179.875 177.584 0.240 0.000 1.175 144 A CA 1.438 53.527 52.037 0.086 0.000 0.627 144 A CB -0.712 18.301 19.000 0.021 0.000 0.815 144 A HN 0.636 nan 8.150 nan 0.000 0.443 145 W N 0.730 122.112 121.300 0.137 0.000 2.378 145 W HA -0.142 4.517 4.660 -0.003 0.000 0.313 145 W C 1.407 177.898 176.519 -0.047 0.000 1.197 145 W CA 1.540 58.896 57.345 0.019 0.000 1.304 145 W CB -0.359 29.012 29.460 -0.149 0.000 1.148 145 W HN 0.268 nan 8.180 nan 0.000 0.494 146 L N 1.239 122.401 121.223 -0.102 0.000 2.275 146 L HA -0.130 4.209 4.340 -0.002 0.000 0.215 146 L C 2.672 179.418 176.870 -0.206 0.000 1.119 146 L CA 1.069 55.766 54.840 -0.238 0.000 0.790 146 L CB -1.008 41.016 42.059 -0.059 0.000 0.919 146 L HN 0.013 nan 8.230 nan 0.000 0.443 147 A N -1.027 121.718 122.820 -0.126 0.000 2.123 147 A HA -0.031 4.288 4.320 -0.002 0.000 0.214 147 A C 2.152 179.665 177.584 -0.117 0.000 1.152 147 A CA 1.278 53.255 52.037 -0.100 0.000 0.728 147 A CB -0.240 18.726 19.000 -0.056 0.000 0.814 147 A HN 0.310 nan 8.150 nan 0.000 0.464 148 T N -1.651 112.810 114.554 -0.155 0.000 3.023 148 T HA 0.258 4.607 4.350 -0.002 0.000 0.249 148 T C 0.517 175.053 174.700 -0.272 0.000 1.050 148 T CA 1.013 63.028 62.100 -0.142 0.000 1.088 148 T CB 0.175 69.030 68.868 -0.022 0.000 0.946 148 T HN 0.393 nan 8.240 nan 0.000 0.480 149 K N 0.000 120.094 120.400 -0.510 0.000 2.780 149 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 149 K CA 0.000 55.906 56.287 -0.636 0.000 0.838 149 K CB 0.000 32.069 32.500 -0.719 0.000 1.064 149 K HN 0.000 nan 8.250 nan 0.000 0.543