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 3chx_1_G DATA FIRST_RESID 18 DATA SEQUENCE IVDLRGMWVG VAGLNIFYLI VRIYEQIYGW RAGLDSFAPE FQTYWLSILW DATA SEQUENCE TEIPLELVSG LALAGWLWKT RDRNVDAVAP REELRRHVVL VEWLVVYAVA DATA SEQUENCE IYWGASFFTE QDGTWHMTVI RDTDFTPSHI IEFYMSYPIY SIMAVGAFFY DATA SEQUENCE AKTRIPYFA 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 18 I HA 0.000 nan 4.170 nan 0.000 0.288 18 I C 0.000 176.120 176.117 0.005 0.000 1.063 18 I CA 0.000 61.303 61.300 0.005 0.000 1.566 18 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 19 V N 3.332 123.253 119.914 0.012 0.000 6.026 19 V HA -0.111 4.010 4.120 0.001 0.000 0.960 19 V C -0.184 175.930 176.094 0.033 0.000 2.659 19 V CA 0.815 63.124 62.300 0.014 0.000 4.986 19 V CB -0.910 30.918 31.823 0.008 0.000 0.110 19 V HN 1.027 nan 8.190 nan 0.000 0.679 20 D N -0.180 120.245 120.400 0.041 0.000 10.624 20 D HA -0.178 4.462 4.640 0.001 0.000 0.341 20 D C 0.255 176.594 176.300 0.065 0.000 2.887 20 D CA 1.881 55.916 54.000 0.059 0.000 2.462 20 D CB 0.057 40.903 40.800 0.077 0.000 1.048 20 D HN 0.552 nan 8.370 nan 0.000 0.880 21 L N 1.105 122.374 121.223 0.077 0.000 2.783 21 L HA 0.502 4.843 4.340 0.001 0.000 0.205 21 L C 0.815 177.750 176.870 0.107 0.000 1.985 21 L CA -0.976 53.915 54.840 0.085 0.000 2.546 21 L CB 0.230 42.341 42.059 0.086 0.000 2.829 21 L HN 0.259 nan 8.230 nan 0.000 0.614 22 R N 0.836 121.413 120.500 0.129 0.000 2.429 22 R HA 0.112 4.453 4.340 0.001 0.000 0.302 22 R C 0.828 177.245 176.300 0.196 0.000 1.268 22 R CA 0.103 56.294 56.100 0.153 0.000 1.090 22 R CB 0.121 30.517 30.300 0.160 0.000 1.102 22 R HN 0.734 nan 8.270 nan 0.000 0.522 23 G N 2.095 111.003 108.800 0.180 0.000 2.744 23 G HA2 -0.165 3.796 3.960 0.001 0.000 0.211 23 G HA3 -0.165 3.796 3.960 0.001 0.000 0.211 23 G C 1.117 176.145 174.900 0.213 0.000 1.143 23 G CA -0.026 45.198 45.100 0.207 0.000 0.788 23 G HN 0.472 nan 8.290 nan 0.000 0.534 24 M N -1.055 118.649 119.600 0.173 0.000 2.619 24 M HA 0.144 4.625 4.480 0.001 0.000 0.251 24 M C 1.871 178.236 176.300 0.109 0.000 1.106 24 M CA 0.070 55.434 55.300 0.107 0.000 1.086 24 M CB -0.060 32.579 32.600 0.065 0.000 1.465 24 M HN 0.451 nan 8.290 nan 0.000 0.506 25 W N 0.919 122.235 121.300 0.027 0.000 2.207 25 W HA -0.288 4.372 4.660 0.001 0.000 0.321 25 W C 2.020 178.540 176.519 0.002 0.000 1.202 25 W CA 2.292 59.647 57.345 0.018 0.000 1.151 25 W CB -0.581 28.895 29.460 0.026 0.000 1.175 25 W HN -0.102 nan 8.180 nan 0.000 0.461 26 V N 1.629 121.904 119.914 0.601 0.000 2.363 26 V HA -0.320 3.800 4.120 0.001 0.000 0.254 26 V C 2.184 178.339 176.094 0.102 0.000 1.074 26 V CA 1.899 64.439 62.300 0.400 0.000 1.069 26 V CB -2.241 29.735 31.823 0.256 0.000 0.659 26 V HN 0.527 nan 8.190 nan 0.000 0.455 27 G N 0.105 108.930 108.800 0.042 0.000 2.800 27 G HA2 -0.147 3.814 3.960 0.001 0.000 0.190 27 G HA3 -0.147 3.814 3.960 0.001 0.000 0.190 27 G C 1.492 176.328 174.900 -0.105 0.000 1.468 27 G CA 1.287 46.346 45.100 -0.068 0.000 0.840 27 G HN 0.266 nan 8.290 nan 0.000 0.588 28 V N 1.904 121.758 119.914 -0.101 0.000 2.242 28 V HA -0.330 3.791 4.120 0.001 0.000 0.257 28 V C 3.344 179.348 176.094 -0.151 0.000 1.073 28 V CA 3.018 65.254 62.300 -0.108 0.000 1.058 28 V CB -1.470 30.290 31.823 -0.104 0.000 0.664 28 V HN 0.703 nan 8.190 nan 0.000 0.451 29 A N 0.520 123.194 122.820 -0.244 0.000 1.837 29 A HA -0.174 4.147 4.320 0.001 0.000 0.216 29 A C 2.441 179.921 177.584 -0.174 0.000 1.210 29 A CA 2.293 54.144 52.037 -0.310 0.000 0.632 29 A CB -1.668 16.929 19.000 -0.671 0.000 0.843 29 A HN 0.727 nan 8.150 nan 0.000 0.448 30 G N -1.294 107.438 108.800 -0.114 0.000 2.659 30 G HA2 -0.106 3.854 3.960 0.001 0.000 0.219 30 G HA3 -0.106 3.854 3.960 0.001 0.000 0.219 30 G C 1.154 175.988 174.900 -0.109 0.000 1.105 30 G CA 1.248 46.317 45.100 -0.052 0.000 0.727 30 G HN 0.407 nan 8.290 nan 0.000 0.583 31 L N -0.325 120.807 121.223 -0.153 0.000 2.783 31 L HA 0.238 4.579 4.340 0.001 0.000 0.174 31 L C 2.020 178.785 176.870 -0.174 0.000 1.235 31 L CA 0.692 55.388 54.840 -0.240 0.000 0.862 31 L CB -1.233 40.674 42.059 -0.253 0.000 1.249 31 L HN 0.020 nan 8.230 nan 0.000 0.518 32 N N 0.888 119.520 118.700 -0.114 0.000 2.144 32 N HA -0.263 4.477 4.740 0.001 0.000 0.195 32 N C 1.812 177.296 175.510 -0.043 0.000 1.006 32 N CA 2.055 55.079 53.050 -0.042 0.000 0.880 32 N CB -0.168 38.333 38.487 0.024 0.000 1.018 32 N HN 0.440 nan 8.380 nan 0.000 0.443 33 I N -0.441 120.105 120.570 -0.039 0.000 2.277 33 I HA -0.211 3.959 4.170 0.001 0.000 0.243 33 I C 2.126 178.241 176.117 -0.003 0.000 1.094 33 I CA 0.408 61.699 61.300 -0.016 0.000 1.393 33 I CB -0.264 37.724 38.000 -0.021 0.000 1.078 33 I HN 0.010 nan 8.210 nan 0.000 0.417 34 F N 1.313 121.155 119.950 -0.179 0.000 2.015 34 F HA -0.393 4.135 4.527 0.001 0.000 0.297 34 F C 2.527 178.198 175.800 -0.216 0.000 1.141 34 F CA 2.015 59.884 58.000 -0.217 0.000 1.192 34 F CB -0.784 38.023 39.000 -0.322 0.000 0.957 34 F HN -0.027 nan 8.300 nan 0.000 0.491 35 Y N -0.136 120.236 120.300 0.119 0.000 2.040 35 Y HA -0.378 4.172 4.550 0.001 0.000 0.275 35 Y C 2.446 178.179 175.900 -0.280 0.000 1.171 35 Y CA 1.127 59.041 58.100 -0.310 0.000 1.123 35 Y CB -0.596 37.062 38.460 -1.337 0.000 0.963 35 Y HN 0.299 nan 8.280 nan 0.000 0.493 36 L N 0.728 121.900 121.223 -0.086 0.000 1.976 36 L HA -0.319 4.022 4.340 0.001 0.000 0.223 36 L C 2.107 179.051 176.870 0.122 0.000 1.081 36 L CA 1.882 56.783 54.840 0.101 0.000 0.784 36 L CB -1.130 40.986 42.059 0.096 0.000 0.896 36 L HN 0.279 nan 8.230 nan 0.000 0.438 37 I N -1.302 119.290 120.570 0.037 0.000 2.113 37 I HA -0.396 3.775 4.170 0.001 0.000 0.242 37 I C 2.373 178.530 176.117 0.067 0.000 1.057 37 I CA 1.842 63.154 61.300 0.020 0.000 1.314 37 I CB -0.595 37.353 38.000 -0.087 0.000 1.022 37 I HN 0.184 nan 8.210 nan 0.000 0.408 38 V N 0.865 120.771 119.914 -0.013 0.000 2.439 38 V HA -0.324 3.796 4.120 0.001 0.000 0.253 38 V C 2.551 178.848 176.094 0.337 0.000 1.074 38 V CA 2.209 64.546 62.300 0.061 0.000 1.076 38 V CB -0.943 30.898 31.823 0.030 0.000 0.664 38 V HN 0.432 nan 8.190 nan 0.000 0.461 39 R N 0.247 120.980 120.500 0.388 0.000 2.115 39 R HA 0.027 4.367 4.340 0.001 0.000 0.226 39 R C 1.895 178.369 176.300 0.289 0.000 1.100 39 R CA 1.432 57.788 56.100 0.426 0.000 0.980 39 R CB -0.548 30.023 30.300 0.451 0.000 0.875 39 R HN 0.515 nan 8.270 nan 0.000 0.445 40 I N -0.400 120.315 120.570 0.242 0.000 2.193 40 I HA -0.245 3.925 4.170 0.001 0.000 0.240 40 I C 1.898 178.158 176.117 0.238 0.000 1.084 40 I CA 1.288 62.701 61.300 0.188 0.000 1.365 40 I CB -0.470 37.614 38.000 0.140 0.000 1.064 40 I HN 0.167 nan 8.210 nan 0.000 0.410 41 Y N 2.562 122.959 120.300 0.161 0.000 2.241 41 Y HA -0.313 4.238 4.550 0.001 0.000 0.286 41 Y C 2.358 178.516 175.900 0.430 0.000 1.166 41 Y CA 2.061 60.313 58.100 0.253 0.000 1.203 41 Y CB -0.431 38.152 38.460 0.205 0.000 0.977 41 Y HN 0.391 nan 8.280 nan 0.000 0.529 42 E N -0.830 119.742 120.200 0.620 0.000 2.481 42 E HA -0.156 4.194 4.350 0.001 0.000 0.195 42 E C 1.836 178.548 176.600 0.187 0.000 1.047 42 E CA 0.707 57.507 56.400 0.666 0.000 0.867 42 E CB -0.172 29.951 29.700 0.705 0.000 0.858 42 E HN 0.451 nan 8.360 nan 0.000 0.513 43 Q N 1.267 121.151 119.800 0.141 0.000 2.096 43 Q HA 0.016 4.356 4.340 0.001 0.000 0.197 43 Q C 1.648 177.715 176.000 0.112 0.000 0.964 43 Q CA 1.335 57.183 55.803 0.075 0.000 0.838 43 Q CB 0.021 28.812 28.738 0.088 0.000 0.906 43 Q HN 0.418 nan 8.270 nan 0.000 0.444 44 I N -0.830 119.735 120.570 -0.008 0.000 3.527 44 I HA -0.209 3.962 4.170 0.001 0.000 0.210 44 I C 1.627 177.645 176.117 -0.165 0.000 1.029 44 I CA 0.662 61.862 61.300 -0.167 0.000 1.433 44 I CB -0.745 36.974 38.000 -0.468 0.000 1.300 44 I HN 0.142 nan 8.210 nan 0.000 0.418 45 Y N 1.505 121.705 120.300 -0.166 0.000 2.024 45 Y HA -0.342 4.209 4.550 0.001 0.000 0.257 45 Y C 2.561 178.252 175.900 -0.348 0.000 1.233 45 Y CA 1.927 59.946 58.100 -0.134 0.000 1.087 45 Y CB -1.819 36.635 38.460 -0.009 0.000 0.905 45 Y HN 0.405 nan 8.280 nan 0.000 0.503 46 G N -2.280 105.999 108.800 -0.869 0.000 2.475 46 G HA2 -0.287 3.674 3.960 0.001 0.000 0.220 46 G HA3 -0.287 3.674 3.960 0.001 0.000 0.220 46 G C 0.747 175.408 174.900 -0.399 0.000 1.125 46 G CA 0.837 44.972 45.100 -1.609 0.000 0.755 46 G HN 0.508 nan 8.290 nan 0.000 0.565 47 W N 0.633 121.712 121.300 -0.370 0.000 2.817 47 W HA 0.642 5.303 4.660 0.001 0.000 0.433 47 W C 0.981 177.451 176.519 -0.082 0.000 0.838 47 W CA -1.343 55.920 57.345 -0.136 0.000 2.356 47 W CB -0.141 29.252 29.460 -0.112 0.000 1.216 47 W HN 0.021 nan 8.180 nan 0.000 0.793 48 R N 0.073 120.584 120.500 0.019 0.000 2.606 48 R HA 0.269 4.609 4.340 0.001 0.000 0.066 48 R C 0.144 176.465 176.300 0.036 0.000 0.545 48 R CA 0.814 56.888 56.100 -0.042 0.000 0.768 48 R CB -0.478 29.760 30.300 -0.102 0.000 0.866 48 R HN 0.054 nan 8.270 nan 0.000 0.615 49 A N -1.463 121.413 122.820 0.093 0.000 3.512 49 A HA 0.118 4.438 4.320 0.001 0.000 0.183 49 A C 0.890 178.628 177.584 0.257 0.000 1.313 49 A CA 0.291 52.448 52.037 0.201 0.000 1.279 49 A CB -0.801 18.392 19.000 0.322 0.000 0.987 49 A HN 0.256 nan 8.150 nan 0.000 0.455 50 G N 0.461 109.313 108.800 0.087 0.000 3.375 50 G HA2 0.420 4.380 3.960 0.001 0.000 0.247 50 G HA3 0.420 4.380 3.960 0.001 0.000 0.247 50 G C 0.541 175.599 174.900 0.263 0.000 1.343 50 G CA 0.489 45.628 45.100 0.065 0.000 1.368 50 G HN 0.396 nan 8.290 nan 0.000 0.549 51 L N -0.479 120.921 121.223 0.296 0.000 2.667 51 L HA 0.344 4.684 4.340 0.001 0.000 0.232 51 L C 0.010 176.996 176.870 0.193 0.000 1.138 51 L CA 0.061 55.071 54.840 0.284 0.000 0.921 51 L CB 0.473 42.658 42.059 0.211 0.000 1.180 51 L HN 0.102 nan 8.230 nan 0.000 0.487 52 D N -1.358 119.111 120.400 0.116 0.000 2.726 52 D HA 0.024 4.664 4.640 0.001 0.000 0.203 52 D C 0.647 176.543 176.300 -0.674 0.000 1.297 52 D CA 0.184 54.116 54.000 -0.113 0.000 0.863 52 D CB 1.580 42.395 40.800 0.025 0.000 1.669 52 D HN -0.055 nan 8.370 nan 0.000 0.561 53 S N 2.089 117.138 115.700 -1.086 0.000 2.447 53 S HA -0.088 4.383 4.470 0.001 0.000 0.233 53 S C 1.572 175.612 174.600 -0.932 0.000 1.006 53 S CA 0.590 57.770 58.200 -1.699 0.000 0.957 53 S CB -0.325 62.206 63.200 -1.114 0.000 0.773 53 S HN 0.415 nan 8.310 nan 0.000 0.507 54 F N 2.041 121.810 119.950 -0.302 0.000 2.743 54 F HA 0.489 5.017 4.527 0.001 0.000 0.297 54 F C 1.496 177.257 175.800 -0.065 0.000 1.131 54 F CA -0.153 57.769 58.000 -0.129 0.000 1.426 54 F CB -0.262 38.685 39.000 -0.089 0.000 1.116 54 F HN 0.215 nan 8.300 nan 0.000 0.583 55 A N 1.130 123.985 122.820 0.058 0.000 2.415 55 A HA 0.327 4.648 4.320 0.001 0.000 0.309 55 A C -1.536 176.152 177.584 0.173 0.000 1.356 55 A CA -1.327 50.777 52.037 0.112 0.000 0.998 55 A CB -0.190 18.878 19.000 0.113 0.000 1.145 55 A HN 0.041 nan 8.150 nan 0.000 0.545 56 P HA -0.283 nan 4.420 nan 0.000 0.222 56 P C 0.791 178.217 177.300 0.210 0.000 1.155 56 P CA 1.965 65.158 63.100 0.154 0.000 0.890 56 P CB 0.138 31.899 31.700 0.102 0.000 0.790 57 E N -2.627 117.714 120.200 0.235 0.000 2.448 57 E HA -0.175 4.175 4.350 0.001 0.000 0.203 57 E C 1.532 178.364 176.600 0.387 0.000 1.046 57 E CA 0.669 57.249 56.400 0.299 0.000 0.871 57 E CB -0.864 29.005 29.700 0.281 0.000 0.790 57 E HN 0.397 nan 8.360 nan 0.000 0.545 58 F N 0.816 120.889 119.950 0.205 0.000 2.243 58 F HA 0.045 4.573 4.527 0.001 0.000 0.287 58 F C 1.575 177.533 175.800 0.264 0.000 1.067 58 F CA 0.714 58.878 58.000 0.273 0.000 1.304 58 F CB 0.213 39.332 39.000 0.198 0.000 1.087 58 F HN -0.185 nan 8.300 nan 0.000 0.513 59 Q N 0.063 120.109 119.800 0.409 0.000 2.387 59 Q HA 0.027 4.368 4.340 0.001 0.000 0.211 59 Q C 0.851 176.861 176.000 0.016 0.000 0.952 59 Q CA 1.079 56.996 55.803 0.191 0.000 0.957 59 Q CB -0.129 28.704 28.738 0.158 0.000 1.002 59 Q HN 0.622 nan 8.270 nan 0.000 0.502 60 T N -5.655 108.896 114.554 -0.004 0.000 3.434 60 T HA 0.030 4.381 4.350 0.001 0.000 0.279 60 T C 0.601 175.129 174.700 -0.287 0.000 0.955 60 T CA -0.260 61.724 62.100 -0.194 0.000 1.048 60 T CB -0.174 68.525 68.868 -0.281 0.000 1.186 60 T HN 0.218 nan 8.240 nan 0.000 0.485 61 Y N 1.034 121.314 120.300 -0.035 0.000 2.764 61 Y HA 0.455 5.006 4.550 0.001 0.000 0.350 61 Y C 0.481 176.332 175.900 -0.082 0.000 0.982 61 Y CA -1.051 56.874 58.100 -0.290 0.000 1.431 61 Y CB 0.292 38.620 38.460 -0.220 0.000 1.326 61 Y HN 0.457 nan 8.280 nan 0.000 0.550 62 W N -1.399 119.858 121.300 -0.071 0.000 4.543 62 W HA -0.134 4.527 4.660 0.001 0.000 0.156 62 W C 0.218 176.672 176.519 -0.109 0.000 3.469 62 W CA -0.084 57.232 57.345 -0.049 0.000 1.213 62 W CB -0.461 28.880 29.460 -0.199 0.000 2.047 62 W HN -0.087 nan 8.180 nan 0.000 0.454 63 L N 2.386 123.452 121.223 -0.261 0.000 2.651 63 L HA -0.146 4.194 4.340 0.001 0.000 0.236 63 L C 2.144 178.985 176.870 -0.049 0.000 1.173 63 L CA 1.455 56.179 54.840 -0.194 0.000 0.843 63 L CB -0.265 41.780 42.059 -0.024 0.000 0.964 63 L HN 0.067 nan 8.230 nan 0.000 0.454 64 S N 0.155 115.787 115.700 -0.114 0.000 2.371 64 S HA -0.024 4.447 4.470 0.001 0.000 0.224 64 S C 1.386 175.935 174.600 -0.085 0.000 1.029 64 S CA 0.392 58.542 58.200 -0.083 0.000 0.978 64 S CB -0.026 63.105 63.200 -0.114 0.000 0.833 64 S HN 0.412 nan 8.310 nan 0.000 0.466 65 I N 2.468 122.902 120.570 -0.227 0.000 3.309 65 I HA 0.100 4.270 4.170 0.001 0.000 0.287 65 I C 0.912 176.927 176.117 -0.169 0.000 1.221 65 I CA 0.388 61.529 61.300 -0.265 0.000 1.575 65 I CB -0.492 37.218 38.000 -0.484 0.000 1.254 65 I HN 0.376 nan 8.210 nan 0.000 0.600 66 L N -0.098 121.108 121.223 -0.029 0.000 2.678 66 L HA 0.177 4.518 4.340 0.001 0.000 0.187 66 L C 0.864 177.669 176.870 -0.109 0.000 1.073 66 L CA 0.199 54.998 54.840 -0.069 0.000 0.883 66 L CB 0.264 42.309 42.059 -0.023 0.000 1.501 66 L HN 0.224 nan 8.230 nan 0.000 0.488 67 W N 0.250 121.490 121.300 -0.100 0.000 3.377 67 W HA 0.231 4.892 4.660 0.001 0.000 0.277 67 W C 1.656 178.128 176.519 -0.079 0.000 1.311 67 W CA 0.205 57.503 57.345 -0.079 0.000 1.703 67 W CB -0.398 29.019 29.460 -0.071 0.000 1.095 67 W HN 0.010 nan 8.180 nan 0.000 0.715 68 T N -0.584 114.026 114.554 0.093 0.000 3.000 68 T HA -0.064 4.287 4.350 0.001 0.000 0.248 68 T C 1.731 176.417 174.700 -0.024 0.000 1.034 68 T CA 1.196 63.305 62.100 0.015 0.000 1.060 68 T CB 0.503 69.349 68.868 -0.036 0.000 0.983 68 T HN 0.345 nan 8.240 nan 0.000 0.482 69 E N 0.481 120.653 120.200 -0.047 0.000 2.162 69 E HA 0.070 4.421 4.350 0.001 0.000 0.193 69 E C 1.856 178.422 176.600 -0.057 0.000 0.953 69 E CA 0.235 56.604 56.400 -0.052 0.000 0.849 69 E CB -0.200 29.467 29.700 -0.054 0.000 0.810 69 E HN 0.178 nan 8.360 nan 0.000 0.470 70 I N 2.120 122.638 120.570 -0.086 0.000 2.179 70 I HA -0.097 4.073 4.170 0.001 0.000 0.242 70 I C -0.521 175.559 176.117 -0.061 0.000 1.088 70 I CA 0.535 61.781 61.300 -0.090 0.000 1.357 70 I CB -1.897 36.004 38.000 -0.166 0.000 1.051 70 I HN 0.081 nan 8.210 nan 0.000 0.409 71 P HA -0.190 nan 4.420 nan 0.000 0.213 71 P C 2.215 179.502 177.300 -0.022 0.000 1.176 71 P CA 1.598 64.688 63.100 -0.017 0.000 0.919 71 P CB -0.071 31.633 31.700 0.008 0.000 0.791 72 L N -0.504 120.703 121.223 -0.026 0.000 1.990 72 L HA -0.209 4.131 4.340 0.001 0.000 0.213 72 L C 1.783 178.628 176.870 -0.040 0.000 1.072 72 L CA 1.643 56.464 54.840 -0.033 0.000 0.755 72 L CB -1.373 40.661 42.059 -0.042 0.000 0.889 72 L HN 0.032 nan 8.230 nan 0.000 0.432 73 E N -0.052 120.118 120.200 -0.050 0.000 2.381 73 E HA -0.055 4.295 4.350 0.001 0.000 0.198 73 E C 1.136 177.710 176.600 -0.044 0.000 1.204 73 E CA 0.164 56.531 56.400 -0.055 0.000 0.998 73 E CB -0.038 29.627 29.700 -0.058 0.000 1.080 73 E HN 0.533 nan 8.360 nan 0.000 0.481 74 L N -1.788 119.416 121.223 -0.032 0.000 2.658 74 L HA 0.046 4.387 4.340 0.001 0.000 0.222 74 L C 1.853 178.718 176.870 -0.008 0.000 1.033 74 L CA 0.075 54.900 54.840 -0.025 0.000 0.949 74 L CB -0.078 41.966 42.059 -0.025 0.000 1.698 74 L HN 0.049 nan 8.230 nan 0.000 0.498 75 V N -0.560 119.351 119.914 -0.004 0.000 2.453 75 V HA -0.166 3.955 4.120 0.001 0.000 0.247 75 V C 2.390 178.497 176.094 0.021 0.000 1.048 75 V CA 2.378 64.684 62.300 0.011 0.000 1.049 75 V CB 0.464 32.291 31.823 0.006 0.000 0.672 75 V HN 0.414 nan 8.190 nan 0.000 0.457 76 S N 0.437 116.140 115.700 0.005 0.000 2.355 76 S HA -0.039 4.431 4.470 0.001 0.000 0.222 76 S C 1.943 176.565 174.600 0.036 0.000 1.031 76 S CA 1.241 59.449 58.200 0.014 0.000 0.993 76 S CB -0.845 62.338 63.200 -0.027 0.000 0.859 76 S HN 0.768 nan 8.310 nan 0.000 0.453 77 G N 2.256 111.058 108.800 0.005 0.000 2.491 77 G HA2 -0.199 3.762 3.960 0.001 0.000 0.218 77 G HA3 -0.199 3.762 3.960 0.001 0.000 0.218 77 G C 1.264 176.178 174.900 0.023 0.000 1.180 77 G CA 0.955 46.051 45.100 -0.006 0.000 0.774 77 G HN 0.460 nan 8.290 nan 0.000 0.562 78 L N 0.552 121.796 121.223 0.036 0.000 2.217 78 L HA 0.094 4.435 4.340 0.001 0.000 0.211 78 L C 3.356 180.312 176.870 0.143 0.000 1.107 78 L CA 0.572 55.455 54.840 0.072 0.000 0.783 78 L CB -0.637 41.453 42.059 0.052 0.000 0.919 78 L HN 0.309 nan 8.230 nan 0.000 0.442 79 A N 1.305 124.206 122.820 0.135 0.000 1.852 79 A HA -0.234 4.087 4.320 0.001 0.000 0.217 79 A C 2.153 179.928 177.584 0.318 0.000 1.215 79 A CA 1.786 53.933 52.037 0.184 0.000 0.641 79 A CB -0.813 18.267 19.000 0.134 0.000 0.838 79 A HN 0.277 nan 8.150 nan 0.000 0.450 80 L N -0.690 120.748 121.223 0.357 0.000 2.127 80 L HA -0.202 4.138 4.340 0.001 0.000 0.211 80 L C 3.049 180.258 176.870 0.566 0.000 1.089 80 L CA 1.992 57.143 54.840 0.519 0.000 0.757 80 L CB -2.148 40.227 42.059 0.527 0.000 0.899 80 L HN 0.506 nan 8.230 nan 0.000 0.434 81 A N 0.329 123.428 122.820 0.465 0.000 1.873 81 A HA -0.165 4.155 4.320 0.001 0.000 0.218 81 A C 2.451 180.363 177.584 0.546 0.000 1.193 81 A CA 2.126 54.556 52.037 0.655 0.000 0.629 81 A CB -1.190 17.995 19.000 0.309 0.000 0.826 81 A HN 0.426 nan 8.150 nan 0.000 0.447 82 G N -1.929 107.100 108.800 0.381 0.000 2.547 82 G HA2 -0.126 3.835 3.960 0.001 0.000 0.214 82 G HA3 -0.126 3.835 3.960 0.001 0.000 0.214 82 G C 1.268 176.405 174.900 0.395 0.000 1.254 82 G CA 0.954 46.255 45.100 0.336 0.000 0.817 82 G HN 0.614 nan 8.290 nan 0.000 0.551 83 W N 1.449 122.868 121.300 0.198 0.000 2.285 83 W HA -0.141 4.520 4.660 0.001 0.000 0.333 83 W C 2.342 178.956 176.519 0.158 0.000 1.290 83 W CA 1.757 59.198 57.345 0.161 0.000 1.234 83 W CB -0.962 28.593 29.460 0.158 0.000 1.154 83 W HN 0.099 nan 8.180 nan 0.000 0.463 84 L N 0.318 121.610 121.223 0.115 0.000 2.563 84 L HA -0.247 4.094 4.340 0.001 0.000 0.230 84 L C 2.169 178.935 176.870 -0.175 0.000 1.162 84 L CA 1.385 56.132 54.840 -0.155 0.000 0.812 84 L CB -0.806 41.338 42.059 0.141 0.000 0.935 84 L HN 0.437 nan 8.230 nan 0.000 0.451 85 W N 0.731 121.910 121.300 -0.202 0.000 2.916 85 W HA -0.057 4.604 4.660 0.001 0.000 0.289 85 W C 1.673 178.065 176.519 -0.211 0.000 1.036 85 W CA 0.158 57.333 57.345 -0.283 0.000 1.776 85 W CB -0.021 29.314 29.460 -0.208 0.000 1.176 85 W HN -0.170 nan 8.180 nan 0.000 0.534 86 K N 1.409 121.812 120.400 0.006 0.000 2.640 86 K HA -0.100 4.221 4.320 0.001 0.000 0.193 86 K C 1.120 177.600 176.600 -0.201 0.000 1.036 86 K CA 1.441 57.681 56.287 -0.077 0.000 0.962 86 K CB -1.055 31.549 32.500 0.173 0.000 0.791 86 K HN 0.318 nan 8.250 nan 0.000 0.491 87 T N -1.556 112.812 114.554 -0.309 0.000 3.293 87 T HA 0.154 4.504 4.350 0.001 0.000 0.276 87 T C 0.323 174.754 174.700 -0.449 0.000 1.003 87 T CA -0.806 61.091 62.100 -0.338 0.000 0.916 87 T CB 0.106 68.701 68.868 -0.455 0.000 1.134 87 T HN 0.098 nan 8.240 nan 0.000 0.530 88 R N 0.477 120.658 120.500 -0.533 0.000 2.598 88 R HA 0.308 4.649 4.340 0.001 0.000 0.279 88 R C 0.235 176.273 176.300 -0.437 0.000 0.984 88 R CA -0.338 55.416 56.100 -0.576 0.000 0.999 88 R CB 1.014 30.826 30.300 -0.813 0.000 1.114 88 R HN 0.009 nan 8.270 nan 0.000 0.493 89 D N 1.323 121.495 120.400 -0.379 0.000 2.271 89 D HA -0.238 4.402 4.640 0.001 0.000 0.207 89 D C 1.238 177.385 176.300 -0.254 0.000 0.983 89 D CA 1.509 55.342 54.000 -0.278 0.000 0.878 89 D CB 0.185 40.837 40.800 -0.246 0.000 0.920 89 D HN 0.747 nan 8.370 nan 0.000 0.479 90 R N -0.019 120.292 120.500 -0.316 0.000 1.804 90 R HA -0.330 4.010 4.340 0.001 0.000 0.082 90 R C 0.380 176.568 176.300 -0.186 0.000 0.945 90 R CA 2.043 57.987 56.100 -0.260 0.000 1.841 90 R CB -1.947 28.233 30.300 -0.200 0.000 0.352 90 R HN 0.314 nan 8.270 nan 0.000 0.703 91 N N 0.259 118.871 118.700 -0.148 0.000 3.115 91 N HA 0.135 4.875 4.740 0.001 0.000 0.305 91 N C 0.637 176.071 175.510 -0.126 0.000 1.305 91 N CA 0.069 53.050 53.050 -0.114 0.000 1.154 91 N CB 0.220 38.651 38.487 -0.092 0.000 1.454 91 N HN 0.265 nan 8.380 nan 0.000 0.551 92 V N 1.321 121.145 119.914 -0.151 0.000 2.190 92 V HA -0.237 3.883 4.120 0.001 0.000 0.151 92 V C 1.881 177.904 176.094 -0.119 0.000 0.855 92 V CA 1.186 63.392 62.300 -0.156 0.000 1.290 92 V CB -0.458 31.251 31.823 -0.191 0.000 0.772 92 V HN 0.686 nan 8.190 nan 0.000 0.437 93 D N 1.734 122.068 120.400 -0.109 0.000 2.851 93 D HA -0.386 4.254 4.640 0.001 0.000 0.551 93 D C 1.001 177.253 176.300 -0.080 0.000 0.649 93 D CA 2.266 56.216 54.000 -0.083 0.000 1.555 93 D CB -1.611 39.151 40.800 -0.063 0.000 0.307 93 D HN 1.017 nan 8.370 nan 0.000 0.315 94 A N 1.937 124.713 122.820 -0.072 0.000 2.500 94 A HA 0.473 4.793 4.320 0.001 0.000 0.285 94 A C 0.122 177.660 177.584 -0.077 0.000 1.183 94 A CA 0.139 52.136 52.037 -0.067 0.000 0.851 94 A CB -0.069 18.896 19.000 -0.058 0.000 1.091 94 A HN 0.429 nan 8.150 nan 0.000 0.521 95 V N 1.531 121.397 119.914 -0.080 0.000 3.087 95 V HA 0.599 4.720 4.120 0.001 0.000 0.306 95 V C 0.601 176.646 176.094 -0.083 0.000 1.187 95 V CA -0.629 61.618 62.300 -0.087 0.000 0.999 95 V CB 1.774 33.535 31.823 -0.105 0.000 1.049 95 V HN 1.222 nan 8.190 nan 0.000 0.431 96 A N 4.462 127.234 122.820 -0.080 0.000 2.519 96 A HA 0.160 4.481 4.320 0.001 0.000 0.275 96 A C -0.735 176.798 177.584 -0.085 0.000 1.082 96 A CA 0.001 51.993 52.037 -0.075 0.000 0.841 96 A CB -0.471 18.487 19.000 -0.071 0.000 0.984 96 A HN 0.736 nan 8.150 nan 0.000 0.531 97 P HA -0.192 nan 4.420 nan 0.000 0.227 97 P C 1.096 178.340 177.300 -0.094 0.000 1.145 97 P CA 1.100 64.149 63.100 -0.086 0.000 0.769 97 P CB 0.140 31.798 31.700 -0.069 0.000 0.769 98 R N -0.023 120.426 120.500 -0.084 0.000 2.128 98 R HA 0.017 4.358 4.340 0.001 0.000 0.211 98 R C 2.297 178.536 176.300 -0.101 0.000 1.067 98 R CA 0.295 56.346 56.100 -0.081 0.000 1.010 98 R CB -0.142 30.122 30.300 -0.059 0.000 0.922 98 R HN -0.118 nan 8.270 nan 0.000 0.457 99 E N 1.080 121.220 120.200 -0.100 0.000 2.110 99 E HA -0.227 4.124 4.350 0.001 0.000 0.193 99 E C 1.450 177.955 176.600 -0.158 0.000 0.988 99 E CA 1.174 57.510 56.400 -0.107 0.000 0.804 99 E CB 0.077 29.719 29.700 -0.096 0.000 0.745 99 E HN 0.419 nan 8.360 nan 0.000 0.458 100 E N 0.347 120.429 120.200 -0.197 0.000 2.002 100 E HA -0.164 4.187 4.350 0.001 0.000 0.205 100 E C 1.236 177.463 176.600 -0.621 0.000 1.020 100 E CA 0.545 56.754 56.400 -0.319 0.000 0.856 100 E CB -0.140 29.407 29.700 -0.256 0.000 0.788 100 E HN 0.062 nan 8.360 nan 0.000 0.477 101 L N 1.356 122.257 121.223 -0.536 0.000 3.168 101 L HA -0.038 4.303 4.340 0.001 0.000 0.253 101 L C 0.846 177.574 176.870 -0.236 0.000 1.384 101 L CA 1.080 55.639 54.840 -0.468 0.000 1.131 101 L CB -0.688 41.236 42.059 -0.225 0.000 1.552 101 L HN 0.239 nan 8.230 nan 0.000 0.431 102 R N -0.665 119.704 120.500 -0.219 0.000 2.771 102 R HA 0.146 4.487 4.340 0.001 0.000 0.177 102 R C 1.406 177.705 176.300 -0.001 0.000 0.937 102 R CA 0.290 56.347 56.100 -0.072 0.000 1.536 102 R CB -0.014 30.247 30.300 -0.065 0.000 1.696 102 R HN 0.229 nan 8.270 nan 0.000 0.550 103 R N -0.331 120.157 120.500 -0.020 0.000 2.313 103 R HA 0.191 4.532 4.340 0.001 0.000 0.199 103 R C 0.897 177.406 176.300 0.348 0.000 0.958 103 R CA 1.008 57.189 56.100 0.135 0.000 1.047 103 R CB -0.015 30.306 30.300 0.035 0.000 0.955 103 R HN 0.496 nan 8.270 nan 0.000 0.481 104 H N -0.850 118.268 119.070 0.079 0.000 2.406 104 H HA 0.051 4.607 4.556 0.001 0.000 0.304 104 H C 2.102 177.472 175.328 0.071 0.000 1.042 104 H CA 0.343 56.442 56.048 0.086 0.000 1.360 104 H CB 0.369 30.163 29.762 0.054 0.000 1.448 104 H HN -0.122 nan 8.280 nan 0.000 0.553 105 V N 1.397 121.426 119.914 0.192 0.000 2.357 105 V HA -0.304 3.817 4.120 0.001 0.000 0.257 105 V C 2.294 178.458 176.094 0.117 0.000 1.082 105 V CA 1.817 64.190 62.300 0.122 0.000 1.078 105 V CB -0.638 31.232 31.823 0.078 0.000 0.663 105 V HN 0.233 nan 8.190 nan 0.000 0.455 106 V N -1.061 118.924 119.914 0.118 0.000 2.300 106 V HA -0.108 4.012 4.120 0.001 0.000 0.241 106 V C 2.228 178.252 176.094 -0.116 0.000 1.034 106 V CA 1.454 63.775 62.300 0.035 0.000 1.021 106 V CB -0.586 31.277 31.823 0.067 0.000 0.662 106 V HN 0.449 nan 8.190 nan 0.000 0.458 107 L N 1.088 122.242 121.223 -0.115 0.000 1.976 107 L HA -0.185 4.155 4.340 0.001 0.000 0.223 107 L C 2.127 179.001 176.870 0.005 0.000 1.081 107 L CA 2.388 57.131 54.840 -0.161 0.000 0.784 107 L CB -0.663 41.476 42.059 0.133 0.000 0.896 107 L HN 0.268 nan 8.230 nan 0.000 0.438 108 V N 0.497 120.463 119.914 0.086 0.000 3.519 108 V HA -0.135 3.985 4.120 0.001 0.000 0.272 108 V C 2.163 178.328 176.094 0.119 0.000 1.238 108 V CA 1.173 63.536 62.300 0.105 0.000 1.194 108 V CB -0.804 31.087 31.823 0.113 0.000 0.923 108 V HN 0.533 nan 8.190 nan 0.000 0.517 109 E N -1.311 118.972 120.200 0.138 0.000 2.288 109 E HA -0.061 4.290 4.350 0.001 0.000 0.200 109 E C 1.790 178.539 176.600 0.249 0.000 0.880 109 E CA 0.154 56.658 56.400 0.174 0.000 0.971 109 E CB 0.072 29.883 29.700 0.185 0.000 0.954 109 E HN 0.553 nan 8.360 nan 0.000 0.489 110 W N 1.589 122.861 121.300 -0.046 0.000 2.333 110 W HA -0.120 4.540 4.660 0.001 0.000 0.316 110 W C 2.099 178.662 176.519 0.073 0.000 1.215 110 W CA 1.020 58.360 57.345 -0.007 0.000 1.278 110 W CB -0.778 28.635 29.460 -0.079 0.000 1.154 110 W HN 0.117 nan 8.180 nan 0.000 0.486 111 L N -0.070 121.326 121.223 0.288 0.000 2.651 111 L HA -0.177 4.164 4.340 0.001 0.000 0.236 111 L C 1.767 178.784 176.870 0.246 0.000 1.173 111 L CA 0.600 55.557 54.840 0.196 0.000 0.843 111 L CB -1.145 40.950 42.059 0.060 0.000 0.964 111 L HN -0.162 nan 8.230 nan 0.000 0.454 112 V N -2.223 117.805 119.914 0.190 0.000 3.125 112 V HA -0.041 4.080 4.120 0.001 0.000 0.249 112 V C 2.064 178.220 176.094 0.103 0.000 1.113 112 V CA 0.778 63.158 62.300 0.135 0.000 1.106 112 V CB 0.561 32.443 31.823 0.098 0.000 0.768 112 V HN 0.227 nan 8.190 nan 0.000 0.468 113 V N -0.412 119.553 119.914 0.086 0.000 2.379 113 V HA -0.213 3.908 4.120 0.001 0.000 0.243 113 V C 2.253 178.374 176.094 0.045 0.000 1.035 113 V CA 2.019 64.322 62.300 0.005 0.000 1.035 113 V CB -0.959 30.792 31.823 -0.119 0.000 0.673 113 V HN 0.633 nan 8.190 nan 0.000 0.457 114 Y N 1.968 122.259 120.300 -0.016 0.000 2.181 114 Y HA -0.277 4.274 4.550 0.001 0.000 0.284 114 Y C 2.166 178.060 175.900 -0.011 0.000 1.179 114 Y CA 1.551 59.677 58.100 0.044 0.000 1.179 114 Y CB -0.523 38.019 38.460 0.136 0.000 0.973 114 Y HN 0.177 nan 8.280 nan 0.000 0.519 115 A N 0.761 123.693 122.820 0.187 0.000 2.125 115 A HA -0.242 4.079 4.320 0.001 0.000 0.199 115 A C 2.362 179.893 177.584 -0.089 0.000 1.193 115 A CA 2.862 54.938 52.037 0.064 0.000 0.747 115 A CB -1.700 17.369 19.000 0.115 0.000 0.853 115 A HN 0.785 nan 8.150 nan 0.000 0.513 116 V N -1.398 118.511 119.914 -0.009 0.000 2.311 116 V HA -0.363 3.758 4.120 0.001 0.000 0.259 116 V C 2.638 178.792 176.094 0.100 0.000 1.086 116 V CA 2.959 65.283 62.300 0.040 0.000 1.078 116 V CB -2.236 29.626 31.823 0.065 0.000 0.668 116 V HN 1.000 nan 8.190 nan 0.000 0.452 117 A N 0.977 123.765 122.820 -0.054 0.000 1.915 117 A HA -0.245 4.076 4.320 0.001 0.000 0.220 117 A C 2.223 179.427 177.584 -0.633 0.000 1.198 117 A CA 2.836 54.752 52.037 -0.202 0.000 0.647 117 A CB -0.769 18.045 19.000 -0.311 0.000 0.825 117 A HN 0.644 nan 8.150 nan 0.000 0.456 118 I N -2.234 117.724 120.570 -1.020 0.000 2.099 118 I HA -0.312 3.859 4.170 0.001 0.000 0.239 118 I C 2.424 178.303 176.117 -0.397 0.000 1.066 118 I CA 2.097 62.753 61.300 -1.074 0.000 1.324 118 I CB -0.758 36.852 38.000 -0.649 0.000 1.037 118 I HN 0.587 nan 8.210 nan 0.000 0.401 119 Y N 0.991 121.107 120.300 -0.306 0.000 2.205 119 Y HA -0.351 4.200 4.550 0.001 0.000 0.277 119 Y C 2.053 177.802 175.900 -0.253 0.000 1.251 119 Y CA 1.849 59.793 58.100 -0.261 0.000 1.154 119 Y CB -0.790 37.476 38.460 -0.323 0.000 0.949 119 Y HN 0.157 nan 8.280 nan 0.000 0.524 120 W N -0.280 120.914 121.300 -0.176 0.000 2.407 120 W HA 0.085 4.745 4.660 0.001 0.000 0.305 120 W C 2.643 179.122 176.519 -0.065 0.000 1.196 120 W CA 1.450 58.660 57.345 -0.225 0.000 1.311 120 W CB -0.966 28.113 29.460 -0.635 0.000 1.135 120 W HN 0.126 nan 8.180 nan 0.000 0.514 121 G N -0.813 108.088 108.800 0.169 0.000 3.210 121 G HA2 0.298 4.259 3.960 0.001 0.000 0.220 121 G HA3 0.298 4.259 3.960 0.001 0.000 0.220 121 G C 0.906 175.888 174.900 0.137 0.000 1.200 121 G CA 0.641 45.928 45.100 0.312 0.000 0.834 121 G HN 0.263 nan 8.290 nan 0.000 0.524 122 A N -0.835 121.965 122.820 -0.032 0.000 1.757 122 A HA 0.445 4.766 4.320 0.001 0.000 0.205 122 A C 1.600 179.082 177.584 -0.170 0.000 1.791 122 A CA 0.995 52.981 52.037 -0.085 0.000 1.282 122 A CB 0.013 18.923 19.000 -0.150 0.000 1.297 122 A HN 0.243 nan 8.150 nan 0.000 0.422 123 S N -1.502 113.948 115.700 -0.417 0.000 2.593 123 S HA 0.498 4.969 4.470 0.001 0.000 0.236 123 S C 0.329 174.640 174.600 -0.482 0.000 0.991 123 S CA -0.168 57.727 58.200 -0.509 0.000 0.963 123 S CB -0.255 62.522 63.200 -0.704 0.000 0.865 123 S HN 0.382 nan 8.310 nan 0.000 0.488 124 F N 0.050 119.696 119.950 -0.507 0.000 2.007 124 F HA 0.444 4.971 4.527 0.001 0.000 0.214 124 F C 0.260 175.928 175.800 -0.220 0.000 1.245 124 F CA -0.491 57.285 58.000 -0.374 0.000 1.293 124 F CB -0.216 38.613 39.000 -0.284 0.000 1.849 124 F HN 0.092 nan 8.300 nan 0.000 0.222 125 F N 0.848 120.877 119.950 0.131 0.000 2.754 125 F HA -0.007 4.521 4.527 0.001 0.000 0.298 125 F C 1.836 177.653 175.800 0.028 0.000 1.234 125 F CA 0.920 58.962 58.000 0.070 0.000 1.460 125 F CB -1.305 37.806 39.000 0.185 0.000 1.120 125 F HN 0.024 nan 8.300 nan 0.000 0.592 126 T N -1.807 112.816 114.554 0.115 0.000 3.042 126 T HA -0.032 4.318 4.350 0.001 0.000 0.245 126 T C 1.791 176.462 174.700 -0.047 0.000 1.029 126 T CA 0.486 62.646 62.100 0.099 0.000 1.120 126 T CB 0.230 69.192 68.868 0.155 0.000 0.917 126 T HN 0.312 nan 8.240 nan 0.000 0.467 127 E N 0.571 120.684 120.200 -0.145 0.000 2.473 127 E HA 0.092 4.443 4.350 0.001 0.000 0.204 127 E C 1.974 178.415 176.600 -0.265 0.000 0.994 127 E CA -0.048 56.241 56.400 -0.186 0.000 0.945 127 E CB 0.260 29.843 29.700 -0.194 0.000 0.990 127 E HN 0.400 nan 8.360 nan 0.000 0.493 128 Q N 0.792 120.370 119.800 -0.369 0.000 2.230 128 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 128 Q C 1.188 177.022 176.000 -0.278 0.000 0.963 128 Q CA 1.520 57.059 55.803 -0.440 0.000 0.866 128 Q CB 0.058 28.377 28.738 -0.698 0.000 0.931 128 Q HN 0.083 nan 8.270 nan 0.000 0.452 129 D N -0.884 119.367 120.400 -0.248 0.000 2.378 129 D HA -0.022 4.618 4.640 0.001 0.000 0.227 129 D C 1.310 177.363 176.300 -0.412 0.000 1.012 129 D CA 0.970 54.792 54.000 -0.296 0.000 0.905 129 D CB -0.089 40.492 40.800 -0.364 0.000 0.895 129 D HN 0.413 nan 8.370 nan 0.000 0.532 130 G N -1.592 107.069 108.800 -0.231 0.000 2.796 130 G HA2 -0.083 3.877 3.960 0.001 0.000 0.210 130 G HA3 -0.083 3.877 3.960 0.001 0.000 0.210 130 G C 1.439 176.313 174.900 -0.044 0.000 1.146 130 G CA 0.544 45.574 45.100 -0.116 0.000 0.779 130 G HN 0.298 nan 8.290 nan 0.000 0.535 131 T N -1.595 112.924 114.554 -0.057 0.000 3.044 131 T HA 0.004 4.355 4.350 0.001 0.000 0.255 131 T C 1.638 176.400 174.700 0.102 0.000 1.073 131 T CA 0.362 62.457 62.100 -0.009 0.000 1.125 131 T CB -0.263 68.564 68.868 -0.067 0.000 0.908 131 T HN 0.458 nan 8.240 nan 0.000 0.480 132 W N 0.717 121.908 121.300 -0.181 0.000 2.381 132 W HA -0.144 4.516 4.660 0.001 0.000 0.301 132 W C 2.127 178.622 176.519 -0.040 0.000 1.205 132 W CA 0.801 58.065 57.345 -0.135 0.000 1.285 132 W CB -0.173 29.182 29.460 -0.175 0.000 1.133 132 W HN 0.372 nan 8.180 nan 0.000 0.521 133 H N -0.084 118.962 119.070 -0.040 0.000 2.353 133 H HA -0.171 4.385 4.556 0.001 0.000 0.298 133 H C 1.496 176.731 175.328 -0.154 0.000 1.103 133 H CA 1.446 57.414 56.048 -0.134 0.000 1.293 133 H CB -0.551 29.151 29.762 -0.100 0.000 1.372 133 H HN 0.008 nan 8.280 nan 0.000 0.501 134 M N 1.413 121.034 119.600 0.035 0.000 3.376 134 M HA 0.071 4.551 4.480 0.001 0.000 0.218 134 M C 0.921 177.187 176.300 -0.057 0.000 1.295 134 M CA 0.169 55.459 55.300 -0.018 0.000 1.386 134 M CB -1.056 31.545 32.600 0.002 0.000 1.205 134 M HN 0.405 nan 8.290 nan 0.000 0.496 135 T N -4.003 110.456 114.554 -0.159 0.000 3.471 135 T HA 0.264 4.614 4.350 0.001 0.000 0.165 135 T C 0.454 174.995 174.700 -0.267 0.000 0.879 135 T CA -0.210 61.769 62.100 -0.202 0.000 0.931 135 T CB 0.447 69.121 68.868 -0.323 0.000 1.172 135 T HN 0.003 nan 8.240 nan 0.000 0.290 136 V N 2.870 122.484 119.914 -0.499 0.000 2.732 136 V HA 0.408 4.529 4.120 0.001 0.000 0.297 136 V C 0.679 176.644 176.094 -0.216 0.000 1.060 136 V CA -0.503 61.582 62.300 -0.358 0.000 1.038 136 V CB 1.006 32.547 31.823 -0.471 0.000 1.003 136 V HN 0.494 nan 8.190 nan 0.000 0.481 137 I N 5.177 125.677 120.570 -0.117 0.000 2.528 137 I HA 0.168 4.339 4.170 0.001 0.000 0.276 137 I C 0.600 176.699 176.117 -0.031 0.000 1.056 137 I CA -0.106 61.155 61.300 -0.064 0.000 1.858 137 I CB -0.910 37.067 38.000 -0.039 0.000 1.448 137 I HN 0.572 nan 8.210 nan 0.000 0.776 138 R N 1.843 122.319 120.500 -0.040 0.000 2.849 138 R HA -0.236 4.105 4.340 0.001 0.000 0.171 138 R C 0.348 176.698 176.300 0.082 0.000 1.246 138 R CA 0.447 56.571 56.100 0.041 0.000 1.112 138 R CB -0.226 30.123 30.300 0.083 0.000 2.877 138 R HN 0.497 nan 8.270 nan 0.000 0.254 139 D N 1.068 121.543 120.400 0.125 0.000 2.306 139 D HA 0.114 4.755 4.640 0.001 0.000 0.239 139 D C 0.367 176.764 176.300 0.161 0.000 1.105 139 D CA 1.348 55.425 54.000 0.129 0.000 0.950 139 D CB 0.428 41.279 40.800 0.086 0.000 1.036 139 D HN 0.598 nan 8.370 nan 0.000 0.428 140 T N -0.552 114.141 114.554 0.231 0.000 2.742 140 T HA 0.264 4.614 4.350 0.001 0.000 0.282 140 T C -0.357 174.532 174.700 0.316 0.000 1.025 140 T CA -0.695 61.589 62.100 0.306 0.000 1.020 140 T CB 1.182 70.290 68.868 0.400 0.000 1.317 140 T HN -0.025 nan 8.240 nan 0.000 0.538 141 D N 0.171 120.702 120.400 0.218 0.000 2.332 141 D HA 0.081 4.721 4.640 0.001 0.000 0.244 141 D C -0.207 175.792 176.300 -0.502 0.000 1.136 141 D CA 0.592 54.325 54.000 -0.446 0.000 0.884 141 D CB -0.142 40.395 40.800 -0.438 0.000 0.906 141 D HN 0.375 nan 8.370 nan 0.000 0.520 142 F N 0.888 120.922 119.950 0.140 0.000 2.855 142 F HA 0.079 4.606 4.527 0.001 0.000 0.317 142 F C 1.438 177.561 175.800 0.540 0.000 1.169 142 F CA -0.629 57.559 58.000 0.313 0.000 1.299 142 F CB 0.266 39.447 39.000 0.301 0.000 0.962 142 F HN -0.235 nan 8.300 nan 0.000 0.506 143 T N -2.088 112.872 114.554 0.677 0.000 2.771 143 T HA 0.216 4.566 4.350 0.001 0.000 0.290 143 T C -1.457 173.691 174.700 0.746 0.000 1.005 143 T CA -1.521 61.082 62.100 0.838 0.000 0.944 143 T CB 0.980 70.431 68.868 0.972 0.000 1.147 143 T HN -0.154 nan 8.240 nan 0.000 0.534 144 P HA -0.151 nan 4.420 nan 0.000 0.208 144 P C 1.902 179.385 177.300 0.304 0.000 1.195 144 P CA 1.495 64.920 63.100 0.542 0.000 0.927 144 P CB -0.482 31.194 31.700 -0.040 0.000 0.778 145 S N -1.422 114.238 115.700 -0.066 0.000 2.387 145 S HA -0.255 4.216 4.470 0.001 0.000 0.230 145 S C 2.074 176.799 174.600 0.209 0.000 1.035 145 S CA 1.406 59.640 58.200 0.058 0.000 1.014 145 S CB -1.328 61.783 63.200 -0.147 0.000 0.836 145 S HN 0.258 nan 8.310 nan 0.000 0.466 146 H N -0.880 118.279 119.070 0.147 0.000 2.489 146 H HA 0.030 4.586 4.556 0.001 0.000 0.293 146 H C 1.957 177.372 175.328 0.144 0.000 1.066 146 H CA 1.113 57.207 56.048 0.077 0.000 1.305 146 H CB 0.107 29.942 29.762 0.122 0.000 1.386 146 H HN 0.315 nan 8.280 nan 0.000 0.551 147 I N 0.645 121.435 120.570 0.368 0.000 2.703 147 I HA -0.097 4.074 4.170 0.001 0.000 0.259 147 I C 1.258 177.514 176.117 0.231 0.000 1.151 147 I CA 1.065 62.549 61.300 0.306 0.000 1.470 147 I CB -0.054 38.086 38.000 0.233 0.000 1.112 147 I HN 0.255 nan 8.210 nan 0.000 0.437 148 I N -0.127 120.583 120.570 0.234 0.000 3.810 148 I HA 0.012 4.182 4.170 0.001 0.000 0.322 148 I C 1.682 177.896 176.117 0.160 0.000 1.288 148 I CA 0.178 61.559 61.300 0.136 0.000 1.143 148 I CB -0.017 38.044 38.000 0.101 0.000 1.012 148 I HN 0.250 nan 8.210 nan 0.000 0.423 149 E N 1.381 121.705 120.200 0.207 0.000 2.694 149 E HA 0.065 4.416 4.350 0.001 0.000 0.224 149 E C 1.749 178.336 176.600 -0.022 0.000 1.068 149 E CA -0.211 56.284 56.400 0.157 0.000 1.043 149 E CB -0.296 29.494 29.700 0.150 0.000 2.367 149 E HN 0.200 nan 8.360 nan 0.000 0.565 150 F N -0.001 119.744 119.950 -0.342 0.000 2.214 150 F HA -0.284 4.243 4.527 0.001 0.000 0.302 150 F C 1.681 177.018 175.800 -0.773 0.000 1.063 150 F CA 1.263 58.881 58.000 -0.636 0.000 1.319 150 F CB 0.126 38.731 39.000 -0.658 0.000 1.046 150 F HN 0.294 nan 8.300 nan 0.000 0.505 151 Y N -3.076 117.234 120.300 0.016 0.000 2.607 151 Y HA 0.092 4.643 4.550 0.001 0.000 0.276 151 Y C 1.934 177.811 175.900 -0.039 0.000 1.117 151 Y CA 0.025 58.091 58.100 -0.056 0.000 1.273 151 Y CB -0.251 38.159 38.460 -0.083 0.000 1.282 151 Y HN -0.155 nan 8.280 nan 0.000 0.514 152 M N -1.250 118.425 119.600 0.125 0.000 2.119 152 M HA -0.064 4.416 4.480 0.001 0.000 0.205 152 M C 2.360 178.738 176.300 0.130 0.000 1.285 152 M CA 0.994 56.344 55.300 0.082 0.000 1.160 152 M CB -0.781 31.843 32.600 0.040 0.000 1.039 152 M HN 0.121 nan 8.290 nan 0.000 0.439 153 S N -0.140 115.679 115.700 0.199 0.000 2.444 153 S HA -0.274 4.197 4.470 0.001 0.000 0.274 153 S C 1.768 176.674 174.600 0.510 0.000 1.130 153 S CA 2.209 60.650 58.200 0.402 0.000 1.243 153 S CB -0.748 62.709 63.200 0.428 0.000 1.166 153 S HN 0.401 nan 8.310 nan 0.000 0.439 154 Y N 1.212 121.596 120.300 0.139 0.000 2.036 154 Y HA -0.096 4.454 4.550 0.001 0.000 0.273 154 Y C -0.081 175.706 175.900 -0.188 0.000 1.135 154 Y CA 1.073 59.159 58.100 -0.023 0.000 1.106 154 Y CB -1.610 36.805 38.460 -0.075 0.000 0.976 154 Y HN 0.348 nan 8.280 nan 0.000 0.483 155 P HA -0.222 nan 4.420 nan 0.000 0.216 155 P C 1.371 178.628 177.300 -0.072 0.000 1.150 155 P CA 1.693 64.760 63.100 -0.055 0.000 0.843 155 P CB -0.159 31.523 31.700 -0.029 0.000 0.787 156 I N -1.791 118.781 120.570 0.003 0.000 2.181 156 I HA -0.293 3.877 4.170 0.001 0.000 0.247 156 I C 2.021 178.121 176.117 -0.028 0.000 1.081 156 I CA 1.979 63.256 61.300 -0.039 0.000 1.340 156 I CB -0.409 37.605 38.000 0.023 0.000 1.036 156 I HN 0.131 nan 8.210 nan 0.000 0.417 157 Y N -2.575 117.682 120.300 -0.071 0.000 2.500 157 Y HA 0.331 4.881 4.550 0.001 0.000 0.246 157 Y C 1.970 177.848 175.900 -0.036 0.000 1.146 157 Y CA 0.182 58.229 58.100 -0.088 0.000 1.230 157 Y CB -0.620 37.788 38.460 -0.087 0.000 1.214 157 Y HN -0.104 nan 8.280 nan 0.000 0.526 158 S N 1.585 116.973 115.700 -0.520 0.000 2.402 158 S HA -0.217 4.254 4.470 0.001 0.000 0.233 158 S C 1.716 176.211 174.600 -0.174 0.000 1.030 158 S CA 2.326 60.265 58.200 -0.435 0.000 1.003 158 S CB -0.626 62.403 63.200 -0.285 0.000 0.813 158 S HN 0.594 nan 8.310 nan 0.000 0.477 159 I N 0.768 121.280 120.570 -0.097 0.000 2.113 159 I HA -0.227 3.944 4.170 0.001 0.000 0.238 159 I C 2.697 178.867 176.117 0.090 0.000 1.070 159 I CA 1.483 62.777 61.300 -0.010 0.000 1.332 159 I CB -0.805 37.191 38.000 -0.007 0.000 1.044 159 I HN 0.276 nan 8.210 nan 0.000 0.402 160 M N 1.150 120.804 119.600 0.091 0.000 2.513 160 M HA -0.389 4.092 4.480 0.001 0.000 0.256 160 M C 2.651 179.162 176.300 0.352 0.000 1.061 160 M CA 2.713 58.105 55.300 0.153 0.000 1.065 160 M CB -0.894 31.844 32.600 0.229 0.000 1.279 160 M HN 0.531 nan 8.290 nan 0.000 0.453 161 A N 0.239 123.290 122.820 0.385 0.000 1.842 161 A HA -0.193 4.128 4.320 0.001 0.000 0.217 161 A C 1.989 179.685 177.584 0.186 0.000 1.206 161 A CA 2.898 55.106 52.037 0.286 0.000 0.630 161 A CB -1.585 17.554 19.000 0.232 0.000 0.839 161 A HN 0.588 nan 8.150 nan 0.000 0.447 162 V N -2.011 117.938 119.914 0.058 0.000 3.061 162 V HA -0.083 4.037 4.120 0.001 0.000 0.269 162 V C 1.741 177.986 176.094 0.253 0.000 1.154 162 V CA 2.228 64.517 62.300 -0.018 0.000 1.168 162 V CB -1.548 30.176 31.823 -0.165 0.000 0.758 162 V HN 0.574 nan 8.190 nan 0.000 0.530 163 G N -0.566 108.532 108.800 0.496 0.000 2.742 163 G HA2 0.310 4.271 3.960 0.001 0.000 0.204 163 G HA3 0.310 4.271 3.960 0.001 0.000 0.204 163 G C 1.369 176.605 174.900 0.559 0.000 1.126 163 G CA 0.309 45.860 45.100 0.751 0.000 0.829 163 G HN 0.873 nan 8.290 nan 0.000 0.574 164 A N 0.002 123.281 122.820 0.763 0.000 2.215 164 A HA 0.429 4.750 4.320 0.001 0.000 0.208 164 A C 1.194 178.955 177.584 0.294 0.000 1.296 164 A CA 1.011 53.334 52.037 0.476 0.000 0.918 164 A CB -0.819 18.551 19.000 0.617 0.000 0.806 164 A HN 0.844 nan 8.150 nan 0.000 0.490 165 F N -4.927 115.101 119.950 0.130 0.000 2.637 165 F HA 0.258 4.786 4.527 0.001 0.000 0.342 165 F C 1.039 176.960 175.800 0.202 0.000 0.822 165 F CA -0.097 57.943 58.000 0.068 0.000 1.046 165 F CB 0.053 39.051 39.000 -0.004 0.000 0.921 165 F HN 0.014 nan 8.300 nan 0.000 0.649 166 F N 1.175 121.268 119.950 0.238 0.000 2.234 166 F HA -0.055 4.473 4.527 0.001 0.000 0.299 166 F C 2.327 178.083 175.800 -0.075 0.000 1.087 166 F CA 1.623 59.639 58.000 0.027 0.000 1.340 166 F CB -0.809 38.369 39.000 0.296 0.000 1.031 166 F HN 0.320 nan 8.300 nan 0.000 0.500 167 Y N 0.389 120.615 120.300 -0.123 0.000 2.130 167 Y HA 0.010 4.561 4.550 0.001 0.000 0.287 167 Y C 2.324 178.054 175.900 -0.282 0.000 1.124 167 Y CA 1.582 59.465 58.100 -0.361 0.000 1.118 167 Y CB -1.082 36.953 38.460 -0.708 0.000 0.994 167 Y HN -0.069 nan 8.280 nan 0.000 0.497 168 A N 0.873 123.825 122.820 0.219 0.000 2.076 168 A HA -0.188 4.132 4.320 0.001 0.000 0.220 168 A C 2.266 179.939 177.584 0.148 0.000 1.160 168 A CA 1.865 54.053 52.037 0.252 0.000 0.653 168 A CB -0.711 18.506 19.000 0.362 0.000 0.801 168 A HN 0.465 nan 8.150 nan 0.000 0.455 169 K N 0.100 120.427 120.400 -0.121 0.000 2.211 169 K HA -0.035 4.286 4.320 0.001 0.000 0.201 169 K C -0.140 176.323 176.600 -0.227 0.000 1.052 169 K CA 1.527 57.726 56.287 -0.147 0.000 0.973 169 K CB 0.013 32.289 32.500 -0.373 0.000 0.766 169 K HN 0.469 nan 8.250 nan 0.000 0.466 170 T N -0.885 113.449 114.554 -0.366 0.000 3.331 170 T HA 0.530 4.881 4.350 0.001 0.000 0.381 170 T C 0.074 174.437 174.700 -0.562 0.000 1.656 170 T CA -0.760 61.045 62.100 -0.491 0.000 1.453 170 T CB 0.784 69.235 68.868 -0.695 0.000 1.066 170 T HN 0.168 nan 8.240 nan 0.000 0.655 171 R N 0.458 120.668 120.500 -0.483 0.000 2.496 171 R HA 0.139 4.479 4.340 0.001 0.000 0.034 171 R C -0.939 175.147 176.300 -0.357 0.000 0.510 171 R CA -0.030 55.751 56.100 -0.533 0.000 0.906 171 R CB -0.208 29.515 30.300 -0.962 0.000 0.836 171 R HN 0.530 nan 8.270 nan 0.000 0.579 172 I N 1.228 121.641 120.570 -0.263 0.000 2.752 172 I HA 0.287 4.458 4.170 0.001 0.000 0.295 172 I C -1.739 174.264 176.117 -0.190 0.000 1.219 172 I CA -2.210 58.983 61.300 -0.179 0.000 1.030 172 I CB 2.715 40.606 38.000 -0.181 0.000 1.259 172 I HN -0.208 nan 8.210 nan 0.000 0.423 173 P HA -0.233 nan 4.420 nan 0.000 0.202 173 P C 1.685 178.939 177.300 -0.077 0.000 1.171 173 P CA 1.406 64.439 63.100 -0.112 0.000 0.925 173 P CB 0.076 31.723 31.700 -0.089 0.000 0.760 174 Y N 0.538 120.659 120.300 -0.298 0.000 2.150 174 Y HA -0.251 4.299 4.550 0.001 0.000 0.264 174 Y C 1.307 177.174 175.900 -0.055 0.000 1.278 174 Y CA 0.933 58.880 58.100 -0.255 0.000 1.089 174 Y CB -0.907 37.287 38.460 -0.443 0.000 0.903 174 Y HN -0.181 nan 8.280 nan 0.000 0.513 175 F N 1.378 121.306 119.950 -0.037 0.000 2.685 175 F HA 0.345 4.873 4.527 0.001 0.000 0.349 175 F C 0.490 176.202 175.800 -0.147 0.000 1.294 175 F CA -0.396 57.492 58.000 -0.187 0.000 1.201 175 F CB -0.408 38.477 39.000 -0.192 0.000 1.615 175 F HN 0.087 nan 8.300 nan 0.000 0.674 176 A N 0.000 122.852 122.820 0.053 0.000 2.254 176 A HA 0.000 4.321 4.320 0.001 0.000 0.244 176 A CA 0.000 52.047 52.037 0.017 0.000 0.836 176 A CB 0.000 19.007 19.000 0.011 0.000 0.831 176 A HN 0.000 nan 8.150 nan 0.000 0.486