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 2ijq_1_A DATA FIRST_RESID 14 DATA SEQUENCE GNPSGWRTDG QWEHETLRRA VVHGVRLYNS GEFHESHDCF EDEWYNYGRG DATA SEQUENCE NTESKFLHGM VQVAAGAYKH FDFEDDDGMR SLFRTSLQYF RGVPNDYYGV DATA SEQUENCE DLLDVRTTVT NALSDPSALH GWQIRLDGEY PTCRPEDIEF AESLE 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 14 G C 0.000 174.806 174.900 -0.157 0.000 0.946 14 G CA 0.000 45.044 45.100 -0.093 0.000 0.502 15 N N 1.975 120.586 118.700 -0.148 0.000 2.424 15 N HA 0.553 5.288 4.740 -0.009 0.000 0.271 15 N C -2.367 173.063 175.510 -0.134 0.000 0.985 15 N CA -1.072 51.830 53.050 -0.246 0.000 0.921 15 N CB 2.091 40.519 38.487 -0.098 0.000 1.149 15 N HN 0.361 nan 8.380 nan 0.000 0.492 16 P HA 0.066 nan 4.420 nan 0.000 0.272 16 P C -0.588 176.733 177.300 0.036 0.000 1.240 16 P CA -0.287 62.805 63.100 -0.012 0.000 0.791 16 P CB 0.558 32.295 31.700 0.061 0.000 0.978 17 S N -0.122 115.617 115.700 0.065 0.000 2.546 17 S HA 0.350 4.815 4.470 -0.009 0.000 0.290 17 S C 1.445 175.996 174.600 -0.081 0.000 1.290 17 S CA 0.847 59.099 58.200 0.087 0.000 1.069 17 S CB -0.181 63.177 63.200 0.263 0.000 0.846 17 S HN 0.970 nan 8.310 nan 0.000 0.495 18 G N 1.814 110.541 108.800 -0.123 0.000 2.213 18 G HA2 -0.206 3.749 3.960 -0.009 0.000 0.226 18 G HA3 -0.206 3.749 3.960 -0.009 0.000 0.226 18 G C -0.131 174.659 174.900 -0.183 0.000 0.992 18 G CA -0.289 44.559 45.100 -0.421 0.000 0.632 18 G HN 0.715 nan 8.290 nan 0.000 0.511 19 W N 4.158 125.209 121.300 -0.416 0.000 2.335 19 W HA 0.654 5.309 4.660 -0.009 0.000 0.306 19 W C 0.236 176.523 176.519 -0.387 0.000 1.216 19 W CA -0.670 56.278 57.345 -0.663 0.000 1.237 19 W CB 0.433 29.392 29.460 -0.835 0.000 1.243 19 W HN 0.103 nan 8.180 nan 0.000 0.493 20 R N 2.227 122.202 120.500 -0.875 0.000 2.543 20 R HA 0.106 4.441 4.340 -0.009 0.000 0.268 20 R C 1.663 177.562 176.300 -0.668 0.000 1.067 20 R CA 0.264 55.998 56.100 -0.610 0.000 1.142 20 R CB 0.704 30.711 30.300 -0.488 0.000 1.110 20 R HN 0.523 nan 8.270 nan 0.000 0.549 21 T N -2.574 111.773 114.554 -0.344 0.000 3.007 21 T HA -0.121 4.224 4.350 -0.009 0.000 0.270 21 T C 0.949 175.501 174.700 -0.246 0.000 1.107 21 T CA 1.109 63.075 62.100 -0.223 0.000 1.118 21 T CB -0.244 68.550 68.868 -0.123 0.000 0.889 21 T HN 0.687 nan 8.240 nan 0.000 0.506 22 D N 1.228 121.436 120.400 -0.320 0.000 2.325 22 D HA 0.227 4.862 4.640 -0.009 0.000 0.234 22 D C 1.343 177.415 176.300 -0.379 0.000 1.122 22 D CA 0.072 53.907 54.000 -0.275 0.000 0.850 22 D CB -1.034 39.636 40.800 -0.216 0.000 0.921 22 D HN 0.541 nan 8.370 nan 0.000 0.513 23 G N 0.277 108.716 108.800 -0.603 0.000 2.272 23 G HA2 -0.256 3.699 3.960 -0.009 0.000 0.280 23 G HA3 -0.256 3.699 3.960 -0.009 0.000 0.280 23 G C -0.288 173.931 174.900 -1.134 0.000 1.067 23 G CA 0.049 44.707 45.100 -0.737 0.000 0.902 23 G HN 0.455 nan 8.290 nan 0.000 0.500 24 Q N -1.898 117.033 119.800 -1.449 0.000 2.456 24 Q HA 0.501 4.836 4.340 -0.009 0.000 0.283 24 Q C -0.491 174.860 176.000 -1.081 0.000 1.084 24 Q CA -0.978 54.242 55.803 -0.972 0.000 0.801 24 Q CB 1.582 30.045 28.738 -0.458 0.000 1.434 24 Q HN 0.330 nan 8.270 nan 0.000 0.419 25 W N 0.895 121.973 121.300 -0.371 0.000 2.202 25 W HA 0.083 4.738 4.660 -0.009 0.000 0.332 25 W C 1.558 177.948 176.519 -0.215 0.000 1.263 25 W CA -0.032 57.178 57.345 -0.224 0.000 1.223 25 W CB 0.599 30.062 29.460 0.005 0.000 1.128 25 W HN 0.794 nan 8.180 nan 0.000 0.573 26 E N 0.899 121.101 120.200 0.004 0.000 2.077 26 E HA -0.186 4.159 4.350 -0.009 0.000 0.193 26 E C 0.105 176.546 176.600 -0.266 0.000 0.989 26 E CA 1.616 57.904 56.400 -0.186 0.000 0.800 26 E CB -0.068 29.478 29.700 -0.257 0.000 0.746 26 E HN 0.245 nan 8.360 nan 0.000 0.452 27 H N 0.114 119.402 119.070 0.363 0.000 2.860 27 H HA 0.201 4.752 4.556 -0.009 0.000 0.312 27 H C 0.128 175.635 175.328 0.299 0.000 0.995 27 H CA -0.293 55.941 56.048 0.309 0.000 1.311 27 H CB 1.491 31.431 29.762 0.296 0.000 1.478 27 H HN 0.190 nan 8.280 nan 0.000 0.508 28 E N 1.409 121.804 120.200 0.324 0.000 2.085 28 E HA -0.162 4.183 4.350 -0.009 0.000 0.194 28 E C 1.624 178.317 176.600 0.155 0.000 0.994 28 E CA 2.154 58.695 56.400 0.235 0.000 0.801 28 E CB 0.383 30.187 29.700 0.174 0.000 0.743 28 E HN 0.680 nan 8.360 nan 0.000 0.453 29 T N -0.669 113.997 114.554 0.187 0.000 2.962 29 T HA -0.088 4.257 4.350 -0.009 0.000 0.270 29 T C 1.890 176.654 174.700 0.107 0.000 1.088 29 T CA 0.481 62.662 62.100 0.135 0.000 1.127 29 T CB -0.128 68.835 68.868 0.159 0.000 0.883 29 T HN 0.097 nan 8.240 nan 0.000 0.493 30 L N 0.255 121.558 121.223 0.134 0.000 2.023 30 L HA 0.099 4.433 4.340 -0.009 0.000 0.205 30 L C 3.030 179.775 176.870 -0.208 0.000 1.073 30 L CA 1.268 56.077 54.840 -0.052 0.000 0.745 30 L CB -0.280 41.604 42.059 -0.292 0.000 0.900 30 L HN 0.182 nan 8.230 nan 0.000 0.435 31 R N 0.413 120.809 120.500 -0.174 0.000 2.091 31 R HA -0.247 4.087 4.340 -0.009 0.000 0.238 31 R C 2.353 178.477 176.300 -0.294 0.000 1.136 31 R CA 1.996 57.929 56.100 -0.277 0.000 0.959 31 R CB -0.604 29.413 30.300 -0.473 0.000 0.856 31 R HN 0.270 nan 8.270 nan 0.000 0.437 32 R N -0.350 120.006 120.500 -0.240 0.000 2.094 32 R HA -0.162 4.173 4.340 -0.009 0.000 0.239 32 R C 2.071 178.094 176.300 -0.462 0.000 1.137 32 R CA 1.997 57.864 56.100 -0.387 0.000 0.943 32 R CB -0.599 29.536 30.300 -0.276 0.000 0.850 32 R HN 0.356 nan 8.270 nan 0.000 0.433 33 A N 0.053 122.712 122.820 -0.269 0.000 1.940 33 A HA -0.128 4.187 4.320 -0.009 0.000 0.219 33 A C 2.299 179.626 177.584 -0.429 0.000 1.176 33 A CA 1.718 53.582 52.037 -0.288 0.000 0.631 33 A CB -0.570 18.351 19.000 -0.133 0.000 0.814 33 A HN 0.264 nan 8.150 nan 0.000 0.446 34 V N -0.470 119.341 119.914 -0.171 0.000 2.295 34 V HA -0.232 3.883 4.120 -0.009 0.000 0.246 34 V C 2.601 178.641 176.094 -0.089 0.000 1.049 34 V CA 2.015 64.341 62.300 0.044 0.000 1.024 34 V CB -0.691 31.185 31.823 0.088 0.000 0.648 34 V HN 0.392 nan 8.190 nan 0.000 0.447 35 V N -0.326 119.434 119.914 -0.257 0.000 2.261 35 V HA -0.267 3.848 4.120 -0.009 0.000 0.246 35 V C 2.434 178.379 176.094 -0.248 0.000 1.047 35 V CA 2.198 64.326 62.300 -0.285 0.000 1.015 35 V CB -0.926 30.642 31.823 -0.425 0.000 0.642 35 V HN 0.599 nan 8.190 nan 0.000 0.446 36 H N 0.448 119.371 119.070 -0.245 0.000 2.326 36 H HA -0.037 4.513 4.556 -0.009 0.000 0.301 36 H C 2.463 177.690 175.328 -0.168 0.000 1.081 36 H CA 1.599 57.522 56.048 -0.208 0.000 1.334 36 H CB -0.957 28.638 29.762 -0.279 0.000 1.385 36 H HN 0.466 nan 8.280 nan 0.000 0.504 37 G N 0.569 109.231 108.800 -0.231 0.000 2.446 37 G HA2 -0.201 3.754 3.960 -0.009 0.000 0.217 37 G HA3 -0.201 3.754 3.960 -0.009 0.000 0.217 37 G C 1.965 176.953 174.900 0.148 0.000 1.168 37 G CA 1.230 46.153 45.100 -0.296 0.000 0.771 37 G HN 0.301 nan 8.290 nan 0.000 0.551 38 V N 0.500 120.519 119.914 0.175 0.000 2.427 38 V HA -0.115 4.000 4.120 -0.009 0.000 0.248 38 V C 2.935 179.122 176.094 0.155 0.000 1.051 38 V CA 1.871 64.296 62.300 0.210 0.000 1.048 38 V CB -0.412 31.491 31.823 0.134 0.000 0.666 38 V HN 0.309 nan 8.190 nan 0.000 0.456 39 R N -0.425 120.124 120.500 0.083 0.000 2.075 39 R HA -0.079 4.256 4.340 -0.009 0.000 0.232 39 R C 2.277 178.608 176.300 0.052 0.000 1.126 39 R CA 1.283 57.419 56.100 0.059 0.000 0.963 39 R CB -0.410 29.914 30.300 0.039 0.000 0.858 39 R HN 0.396 nan 8.270 nan 0.000 0.435 40 L N -0.726 120.533 121.223 0.061 0.000 2.017 40 L HA -0.229 4.106 4.340 -0.009 0.000 0.208 40 L C 2.356 179.213 176.870 -0.023 0.000 1.073 40 L CA 1.457 56.304 54.840 0.011 0.000 0.745 40 L CB -0.576 41.499 42.059 0.026 0.000 0.894 40 L HN 0.165 nan 8.230 nan 0.000 0.432 41 Y N 1.181 121.500 120.300 0.033 0.000 2.114 41 Y HA -0.327 4.217 4.550 -0.010 0.000 0.282 41 Y C 2.391 178.272 175.900 -0.032 0.000 1.165 41 Y CA 1.914 60.071 58.100 0.096 0.000 1.148 41 Y CB -0.124 38.493 38.460 0.262 0.000 0.972 41 Y HN 0.249 nan 8.280 nan 0.000 0.504 42 N N -0.699 118.100 118.700 0.165 0.000 2.459 42 N HA -0.090 4.644 4.740 -0.009 0.000 0.181 42 N C 1.165 176.620 175.510 -0.091 0.000 1.046 42 N CA 1.311 54.406 53.050 0.075 0.000 0.904 42 N CB -0.110 38.433 38.487 0.093 0.000 0.964 42 N HN 0.185 nan 8.380 nan 0.000 0.444 43 S N -0.966 114.632 115.700 -0.170 0.000 2.572 43 S HA 0.285 4.750 4.470 -0.009 0.000 0.228 43 S C 1.117 175.476 174.600 -0.403 0.000 0.963 43 S CA 0.163 58.234 58.200 -0.215 0.000 0.939 43 S CB 0.395 63.509 63.200 -0.143 0.000 0.804 43 S HN 0.489 nan 8.310 nan 0.000 0.480 44 G N 2.268 110.637 108.800 -0.717 0.000 2.160 44 G HA2 -0.214 3.741 3.960 -0.009 0.000 0.251 44 G HA3 -0.214 3.741 3.960 -0.009 0.000 0.251 44 G C -0.215 173.940 174.900 -1.241 0.000 1.008 44 G CA -0.202 44.099 45.100 -1.331 0.000 0.724 44 G HN 0.449 nan 8.290 nan 0.000 0.514 45 E N 0.204 119.931 120.200 -0.788 0.000 2.028 45 E HA 0.384 4.729 4.350 -0.009 0.000 0.275 45 E C 0.930 177.376 176.600 -0.257 0.000 1.171 45 E CA -0.656 55.501 56.400 -0.406 0.000 1.186 45 E CB -0.279 29.302 29.700 -0.199 0.000 1.256 45 E HN 0.349 nan 8.360 nan 0.000 0.474 46 F N -0.122 119.869 119.950 0.068 0.000 2.146 46 F HA -0.137 4.387 4.527 -0.005 0.000 0.298 46 F C 2.375 178.295 175.800 0.199 0.000 1.096 46 F CA 1.045 59.150 58.000 0.175 0.000 1.275 46 F CB -0.610 38.557 39.000 0.278 0.000 1.008 46 F HN 0.455 nan 8.300 nan 0.000 0.480 47 H N 0.352 119.492 119.070 0.117 0.000 2.321 47 H HA -0.115 4.436 4.556 -0.009 0.000 0.300 47 H C 1.916 177.228 175.328 -0.026 0.000 1.087 47 H CA 2.181 58.091 56.048 -0.229 0.000 1.319 47 H CB -0.159 29.332 29.762 -0.452 0.000 1.379 47 H HN 0.172 nan 8.280 nan 0.000 0.501 48 E N -0.524 119.658 120.200 -0.029 0.000 2.110 48 E HA -0.144 4.201 4.350 -0.009 0.000 0.193 48 E C 2.512 179.097 176.600 -0.025 0.000 0.988 48 E CA 1.128 57.475 56.400 -0.088 0.000 0.804 48 E CB -0.323 29.342 29.700 -0.058 0.000 0.745 48 E HN 0.307 nan 8.360 nan 0.000 0.458 49 S N 0.114 115.865 115.700 0.085 0.000 2.351 49 S HA -0.299 4.166 4.470 -0.009 0.000 0.220 49 S C 2.060 176.789 174.600 0.215 0.000 1.035 49 S CA 1.697 60.007 58.200 0.182 0.000 1.031 49 S CB -0.441 63.007 63.200 0.414 0.000 0.928 49 S HN 0.542 nan 8.310 nan 0.000 0.433 50 H N 0.936 120.107 119.070 0.168 0.000 2.357 50 H HA -0.135 4.415 4.556 -0.009 0.000 0.296 50 H C 1.560 176.827 175.328 -0.102 0.000 1.108 50 H CA 2.275 58.375 56.048 0.086 0.000 1.273 50 H CB -0.770 29.002 29.762 0.018 0.000 1.367 50 H HN 0.401 nan 8.280 nan 0.000 0.498 51 D N 0.106 120.436 120.400 -0.116 0.000 2.144 51 D HA -0.102 4.533 4.640 -0.009 0.000 0.200 51 D C 2.627 178.759 176.300 -0.280 0.000 0.978 51 D CA 1.077 54.920 54.000 -0.261 0.000 0.833 51 D CB -0.731 39.924 40.800 -0.242 0.000 0.961 51 D HN 0.391 nan 8.370 nan 0.000 0.470 52 C N 0.322 119.490 119.300 -0.219 0.000 2.413 52 C HA -0.148 4.307 4.460 -0.009 0.000 0.276 52 C C 2.544 177.343 174.990 -0.320 0.000 1.236 52 C CA 0.256 59.158 59.018 -0.194 0.000 1.735 52 C CB -1.316 26.268 27.740 -0.260 0.000 2.031 52 C HN 0.219 nan 8.230 nan 0.000 0.474 53 F N 0.788 120.623 119.950 -0.192 0.000 2.146 53 F HA -0.080 4.443 4.527 -0.006 0.000 0.298 53 F C 2.550 178.070 175.800 -0.467 0.000 1.096 53 F CA 1.423 59.260 58.000 -0.273 0.000 1.275 53 F CB -0.817 38.008 39.000 -0.293 0.000 1.008 53 F HN 0.254 nan 8.300 nan 0.000 0.480 54 E N 0.423 120.247 120.200 -0.627 0.000 2.204 54 E HA -0.244 4.101 4.350 -0.009 0.000 0.194 54 E C 1.486 177.714 176.600 -0.620 0.000 0.989 54 E CA 1.212 56.923 56.400 -1.149 0.000 0.824 54 E CB -0.227 28.715 29.700 -1.264 0.000 0.756 54 E HN 0.438 nan 8.360 nan 0.000 0.477 55 D N 0.147 120.364 120.400 -0.306 0.000 2.219 55 D HA -0.173 4.462 4.640 -0.009 0.000 0.205 55 D C 1.824 178.138 176.300 0.024 0.000 0.970 55 D CA 1.131 55.067 54.000 -0.107 0.000 0.851 55 D CB 0.168 40.915 40.800 -0.088 0.000 0.943 55 D HN 0.038 nan 8.370 nan 0.000 0.488 56 E N -0.822 119.408 120.200 0.050 0.000 2.415 56 E HA 0.013 4.358 4.350 -0.009 0.000 0.197 56 E C 1.402 178.167 176.600 0.275 0.000 1.007 56 E CA 0.289 56.790 56.400 0.167 0.000 0.890 56 E CB -0.393 29.425 29.700 0.196 0.000 0.891 56 E HN 0.509 nan 8.360 nan 0.000 0.496 57 W N 0.067 121.302 121.300 -0.108 0.000 2.611 57 W HA -0.046 4.607 4.660 -0.011 0.000 0.251 57 W C -0.007 176.476 176.519 -0.059 0.000 1.265 57 W CA 0.385 57.631 57.345 -0.165 0.000 1.295 57 W CB -1.092 28.056 29.460 -0.519 0.000 1.129 57 W HN 0.071 nan 8.180 nan 0.000 0.630 58 Y N 1.271 121.679 120.300 0.180 0.000 2.449 58 Y HA 0.157 4.702 4.550 -0.009 0.000 0.254 58 Y C 1.722 177.603 175.900 -0.031 0.000 1.140 58 Y CA -0.094 57.990 58.100 -0.027 0.000 1.272 58 Y CB -0.910 37.519 38.460 -0.052 0.000 1.114 58 Y HN -0.087 nan 8.280 nan 0.000 0.525 59 N N -0.521 118.213 118.700 0.057 0.000 2.571 59 N HA -0.108 4.627 4.740 -0.009 0.000 0.189 59 N C 0.059 175.188 175.510 -0.636 0.000 1.154 59 N CA 0.945 53.809 53.050 -0.310 0.000 0.907 59 N CB -0.198 38.008 38.487 -0.468 0.000 0.977 59 N HN 0.407 nan 8.380 nan 0.000 0.449 60 Y N -1.188 119.151 120.300 0.064 0.000 2.588 60 Y HA 0.361 4.906 4.550 -0.009 0.000 0.247 60 Y C 1.640 177.566 175.900 0.042 0.000 1.157 60 Y CA -0.035 58.080 58.100 0.025 0.000 1.215 60 Y CB 0.432 38.897 38.460 0.009 0.000 1.245 60 Y HN -0.005 nan 8.280 nan 0.000 0.534 61 G N 1.467 110.340 108.800 0.121 0.000 2.509 61 G HA2 -0.238 3.717 3.960 -0.009 0.000 0.259 61 G HA3 -0.238 3.717 3.960 -0.009 0.000 0.259 61 G C -0.248 174.697 174.900 0.074 0.000 1.169 61 G CA -0.368 44.778 45.100 0.078 0.000 0.953 61 G HN 0.227 nan 8.290 nan 0.000 0.563 62 R N -0.446 120.076 120.500 0.037 0.000 2.771 62 R HA 0.542 4.877 4.340 -0.009 0.000 0.274 62 R C 0.880 177.185 176.300 0.008 0.000 0.987 62 R CA 0.023 56.116 56.100 -0.012 0.000 0.908 62 R CB 1.594 31.875 30.300 -0.032 0.000 1.213 62 R HN 2.395 nan 8.270 nan 0.000 0.468 63 G N 0.934 109.730 108.800 -0.007 0.000 2.179 63 G HA2 -0.321 3.634 3.960 -0.009 0.000 0.260 63 G HA3 -0.321 3.634 3.960 -0.009 0.000 0.260 63 G C -0.257 174.666 174.900 0.038 0.000 0.977 63 G CA 0.690 45.800 45.100 0.017 0.000 0.641 63 G HN 0.677 nan 8.290 nan 0.000 0.533 64 N N -1.013 117.721 118.700 0.055 0.000 2.563 64 N HA 0.650 5.385 4.740 -0.009 0.000 0.288 64 N C 1.063 176.615 175.510 0.071 0.000 1.246 64 N CA 0.183 53.275 53.050 0.069 0.000 0.946 64 N CB 0.051 38.595 38.487 0.094 0.000 1.213 64 N HN -0.071 nan 8.380 nan 0.000 0.578 65 T N -0.218 114.369 114.554 0.055 0.000 2.708 65 T HA -0.123 4.221 4.350 -0.009 0.000 0.266 65 T C 1.050 175.777 174.700 0.046 0.000 1.037 65 T CA 1.698 63.789 62.100 -0.015 0.000 1.146 65 T CB -0.402 68.410 68.868 -0.093 0.000 0.865 65 T HN 0.548 nan 8.240 nan 0.000 0.435 66 E N 1.503 121.773 120.200 0.116 0.000 2.049 66 E HA -0.136 4.209 4.350 -0.009 0.000 0.198 66 E C 2.569 179.285 176.600 0.192 0.000 1.007 66 E CA 1.718 58.183 56.400 0.108 0.000 0.809 66 E CB -0.343 29.193 29.700 -0.273 0.000 0.749 66 E HN 0.615 nan 8.360 nan 0.000 0.450 67 S N 0.094 115.905 115.700 0.186 0.000 2.406 67 S HA -0.074 4.390 4.470 -0.009 0.000 0.228 67 S C 1.763 176.452 174.600 0.148 0.000 1.020 67 S CA 0.813 59.148 58.200 0.225 0.000 0.965 67 S CB -0.043 63.252 63.200 0.158 0.000 0.798 67 S HN 0.062 nan 8.310 nan 0.000 0.488 68 K N 0.399 120.864 120.400 0.109 0.000 2.025 68 K HA 0.049 4.364 4.320 -0.009 0.000 0.207 68 K C 1.832 178.540 176.600 0.181 0.000 1.049 68 K CA 1.470 57.827 56.287 0.117 0.000 0.933 68 K CB -0.458 32.143 32.500 0.169 0.000 0.714 68 K HN 0.407 nan 8.250 nan 0.000 0.438 69 F N 1.851 121.872 119.950 0.118 0.000 2.091 69 F HA -0.215 4.307 4.527 -0.009 0.000 0.299 69 F C 1.668 177.577 175.800 0.182 0.000 1.103 69 F CA 1.487 59.625 58.000 0.231 0.000 1.228 69 F CB -0.272 38.864 39.000 0.226 0.000 0.984 69 F HN -0.088 nan 8.300 nan 0.000 0.477 70 L N -0.670 120.574 121.223 0.034 0.000 2.056 70 L HA -0.228 4.107 4.340 -0.009 0.000 0.207 70 L C 2.708 179.514 176.870 -0.108 0.000 1.078 70 L CA 1.286 56.083 54.840 -0.072 0.000 0.749 70 L CB -1.002 41.195 42.059 0.230 0.000 0.901 70 L HN 0.239 nan 8.230 nan 0.000 0.433 71 H N -0.507 118.460 119.070 -0.173 0.000 2.321 71 H HA -0.132 4.418 4.556 -0.010 0.000 0.300 71 H C 2.191 177.265 175.328 -0.424 0.000 1.087 71 H CA 1.449 57.310 56.048 -0.311 0.000 1.319 71 H CB -0.163 28.968 29.762 -1.051 0.000 1.379 71 H HN 0.403 nan 8.280 nan 0.000 0.501 72 G N 1.191 109.740 108.800 -0.419 0.000 2.459 72 G HA2 -0.247 3.707 3.960 -0.009 0.000 0.217 72 G HA3 -0.247 3.707 3.960 -0.009 0.000 0.217 72 G C 1.729 176.366 174.900 -0.438 0.000 1.183 72 G CA 0.942 45.579 45.100 -0.772 0.000 0.776 72 G HN 0.182 nan 8.290 nan 0.000 0.552 73 M N 0.287 119.622 119.600 -0.442 0.000 2.175 73 M HA 0.007 4.482 4.480 -0.009 0.000 0.264 73 M C 2.796 178.789 176.300 -0.513 0.000 1.063 73 M CA 0.587 55.497 55.300 -0.651 0.000 1.119 73 M CB -1.101 30.559 32.600 -1.567 0.000 1.377 73 M HN 0.111 nan 8.290 nan 0.000 0.415 74 V N 0.875 120.554 119.914 -0.391 0.000 2.317 74 V HA -0.307 3.808 4.120 -0.009 0.000 0.251 74 V C 2.458 178.555 176.094 0.005 0.000 1.065 74 V CA 1.860 64.011 62.300 -0.248 0.000 1.049 74 V CB -0.746 30.770 31.823 -0.510 0.000 0.651 74 V HN 0.557 nan 8.190 nan 0.000 0.450 75 Q N -1.198 118.611 119.800 0.015 0.000 2.187 75 Q HA -0.070 4.265 4.340 -0.009 0.000 0.199 75 Q C 2.311 178.477 176.000 0.277 0.000 0.957 75 Q CA 1.114 57.015 55.803 0.163 0.000 0.857 75 Q CB -0.017 28.809 28.738 0.148 0.000 0.929 75 Q HN 0.572 nan 8.270 nan 0.000 0.453 76 V N 1.243 121.257 119.914 0.166 0.000 2.237 76 V HA -0.294 3.821 4.120 -0.009 0.000 0.245 76 V C 2.380 178.755 176.094 0.469 0.000 1.046 76 V CA 1.987 64.427 62.300 0.234 0.000 1.007 76 V CB -1.076 30.778 31.823 0.052 0.000 0.638 76 V HN 0.373 nan 8.190 nan 0.000 0.445 77 A N 0.156 123.217 122.820 0.402 0.000 1.884 77 A HA -0.262 4.053 4.320 -0.009 0.000 0.219 77 A C 2.419 180.314 177.584 0.518 0.000 1.197 77 A CA 2.803 55.189 52.037 0.582 0.000 0.637 77 A CB -1.053 18.279 19.000 0.552 0.000 0.827 77 A HN 0.636 nan 8.150 nan 0.000 0.450 78 A N -0.874 122.202 122.820 0.426 0.000 1.933 78 A HA 0.143 4.458 4.320 -0.009 0.000 0.218 78 A C 2.433 180.211 177.584 0.324 0.000 1.175 78 A CA 1.971 54.203 52.037 0.325 0.000 0.628 78 A CB -1.376 17.776 19.000 0.253 0.000 0.814 78 A HN 0.805 nan 8.150 nan 0.000 0.444 79 G N -0.518 108.495 108.800 0.356 0.000 2.418 79 G HA2 0.024 3.978 3.960 -0.009 0.000 0.217 79 G HA3 0.024 3.978 3.960 -0.009 0.000 0.217 79 G C 1.752 176.681 174.900 0.048 0.000 1.158 79 G CA 1.415 46.582 45.100 0.112 0.000 0.771 79 G HN 0.770 nan 8.290 nan 0.000 0.545 80 A N 0.161 123.187 122.820 0.344 0.000 1.883 80 A HA -0.094 4.220 4.320 -0.009 0.000 0.217 80 A C 2.209 179.799 177.584 0.010 0.000 1.186 80 A CA 1.798 53.912 52.037 0.128 0.000 0.624 80 A CB -0.841 18.117 19.000 -0.070 0.000 0.822 80 A HN 0.456 nan 8.150 nan 0.000 0.444 81 Y N 0.917 121.241 120.300 0.040 0.000 2.114 81 Y HA -0.269 4.276 4.550 -0.009 0.000 0.282 81 Y C 2.282 178.215 175.900 0.056 0.000 1.165 81 Y CA 2.421 60.596 58.100 0.125 0.000 1.148 81 Y CB -0.204 38.374 38.460 0.198 0.000 0.972 81 Y HN 0.292 nan 8.280 nan 0.000 0.504 82 K N -1.481 118.967 120.400 0.081 0.000 2.097 82 K HA -0.233 4.082 4.320 -0.009 0.000 0.205 82 K C 2.002 178.556 176.600 -0.077 0.000 1.050 82 K CA 1.567 57.872 56.287 0.029 0.000 0.938 82 K CB -0.430 32.115 32.500 0.075 0.000 0.718 82 K HN 0.463 nan 8.250 nan 0.000 0.442 83 H N 0.086 119.021 119.070 -0.225 0.000 2.299 83 H HA -0.080 4.472 4.556 -0.006 0.000 0.302 83 H C 1.689 176.805 175.328 -0.353 0.000 1.078 83 H CA 1.844 57.688 56.048 -0.340 0.000 1.323 83 H CB -0.144 29.310 29.762 -0.514 0.000 1.381 83 H HN 0.049 nan 8.280 nan 0.000 0.498 84 F N 0.327 120.083 119.950 -0.324 0.000 2.163 84 F HA 0.008 4.533 4.527 -0.005 0.000 0.297 84 F C 2.054 177.630 175.800 -0.373 0.000 1.094 84 F CA 1.425 59.231 58.000 -0.323 0.000 1.290 84 F CB -0.227 38.748 39.000 -0.041 0.000 1.017 84 F HN 0.248 nan 8.300 nan 0.000 0.483 85 D N -1.356 118.808 120.400 -0.393 0.000 2.194 85 D HA -0.057 4.578 4.640 -0.009 0.000 0.204 85 D C 1.259 177.046 176.300 -0.854 0.000 0.964 85 D CA 1.147 54.671 54.000 -0.793 0.000 0.846 85 D CB -0.037 39.886 40.800 -1.463 0.000 0.962 85 D HN 0.158 nan 8.370 nan 0.000 0.490 86 F N 0.205 119.979 119.950 -0.295 0.000 2.746 86 F HA 0.255 4.776 4.527 -0.011 0.000 0.320 86 F C 0.059 175.749 175.800 -0.184 0.000 1.097 86 F CA -0.377 57.493 58.000 -0.217 0.000 1.195 86 F CB -0.051 38.825 39.000 -0.208 0.000 1.056 86 F HN -0.229 nan 8.300 nan 0.000 0.562 87 E N 0.681 120.809 120.200 -0.120 0.000 2.328 87 E HA -0.285 4.060 4.350 -0.009 0.000 0.233 87 E C -0.492 176.072 176.600 -0.059 0.000 1.219 87 E CA 0.661 56.964 56.400 -0.162 0.000 0.717 87 E CB -1.389 28.235 29.700 -0.127 0.000 1.210 87 E HN 0.283 nan 8.360 nan 0.000 0.381 88 D N 0.590 120.975 120.400 -0.026 0.000 2.499 88 D HA 0.097 4.732 4.640 -0.009 0.000 0.225 88 D C 0.356 176.639 176.300 -0.028 0.000 1.124 88 D CA -0.494 53.500 54.000 -0.010 0.000 0.938 88 D CB 0.543 41.353 40.800 0.017 0.000 1.014 88 D HN -0.034 nan 8.370 nan 0.000 0.517 89 D N 1.789 122.175 120.400 -0.023 0.000 2.224 89 D HA -0.111 4.524 4.640 -0.009 0.000 0.205 89 D C 1.039 177.288 176.300 -0.084 0.000 0.965 89 D CA 0.590 54.559 54.000 -0.052 0.000 0.852 89 D CB 0.341 41.123 40.800 -0.030 0.000 0.947 89 D HN 0.461 nan 8.370 nan 0.000 0.494 90 D N 0.285 120.652 120.400 -0.055 0.000 2.117 90 D HA -0.077 4.557 4.640 -0.009 0.000 0.198 90 D C 2.202 178.470 176.300 -0.053 0.000 0.982 90 D CA 1.250 55.221 54.000 -0.048 0.000 0.828 90 D CB -0.552 40.230 40.800 -0.030 0.000 0.967 90 D HN 0.262 nan 8.370 nan 0.000 0.464 91 G N 1.093 109.865 108.800 -0.047 0.000 2.418 91 G HA2 -0.260 3.695 3.960 -0.009 0.000 0.217 91 G HA3 -0.260 3.695 3.960 -0.009 0.000 0.217 91 G C 1.542 176.393 174.900 -0.082 0.000 1.158 91 G CA 0.776 45.856 45.100 -0.032 0.000 0.771 91 G HN 0.181 nan 8.290 nan 0.000 0.545 92 M N 0.194 119.689 119.600 -0.175 0.000 2.082 92 M HA -0.123 4.352 4.480 -0.009 0.000 0.258 92 M C 2.785 178.798 176.300 -0.477 0.000 1.071 92 M CA 1.725 56.761 55.300 -0.439 0.000 1.103 92 M CB -0.280 32.002 32.600 -0.531 0.000 1.307 92 M HN 0.166 nan 8.290 nan 0.000 0.409 93 R N -0.250 120.085 120.500 -0.274 0.000 2.103 93 R HA -0.142 4.193 4.340 -0.009 0.000 0.242 93 R C 2.201 178.495 176.300 -0.010 0.000 1.142 93 R CA 2.082 58.113 56.100 -0.115 0.000 0.960 93 R CB -0.522 29.737 30.300 -0.068 0.000 0.858 93 R HN 0.499 nan 8.270 nan 0.000 0.439 94 S N 1.286 116.980 115.700 -0.010 0.000 2.359 94 S HA -0.132 4.333 4.470 -0.009 0.000 0.224 94 S C 2.033 176.689 174.600 0.094 0.000 1.035 94 S CA 1.149 59.372 58.200 0.039 0.000 1.018 94 S CB -0.288 62.932 63.200 0.034 0.000 0.876 94 S HN 0.195 nan 8.310 nan 0.000 0.448 95 L N 0.097 121.386 121.223 0.110 0.000 2.046 95 L HA -0.089 4.246 4.340 -0.009 0.000 0.208 95 L C 2.333 179.412 176.870 0.349 0.000 1.077 95 L CA 1.106 56.074 54.840 0.213 0.000 0.747 95 L CB -0.570 41.622 42.059 0.221 0.000 0.896 95 L HN 0.204 nan 8.230 nan 0.000 0.432 96 F N 0.320 120.298 119.950 0.047 0.000 2.134 96 F HA -0.176 4.341 4.527 -0.016 0.000 0.299 96 F C 2.709 178.521 175.800 0.020 0.000 1.097 96 F CA 1.054 59.074 58.000 0.034 0.000 1.264 96 F CB -0.930 38.076 39.000 0.010 0.000 1.001 96 F HN -0.040 nan 8.300 nan 0.000 0.479 97 R N -0.140 120.480 120.500 0.200 0.000 2.115 97 R HA -0.213 4.122 4.340 -0.009 0.000 0.239 97 R C 2.282 178.610 176.300 0.046 0.000 1.133 97 R CA 2.739 58.893 56.100 0.091 0.000 0.935 97 R CB -1.014 29.321 30.300 0.059 0.000 0.853 97 R HN 0.423 nan 8.270 nan 0.000 0.433 98 T N -1.540 113.048 114.554 0.057 0.000 2.867 98 T HA -0.129 4.216 4.350 -0.009 0.000 0.268 98 T C 2.011 176.715 174.700 0.005 0.000 1.057 98 T CA 1.289 63.388 62.100 -0.003 0.000 1.136 98 T CB -0.345 68.561 68.868 0.065 0.000 0.874 98 T HN 0.342 nan 8.240 nan 0.000 0.466 99 S N 2.184 117.913 115.700 0.048 0.000 2.383 99 S HA -0.045 4.420 4.470 -0.009 0.000 0.229 99 S C 2.086 176.484 174.600 -0.336 0.000 1.030 99 S CA 0.957 59.065 58.200 -0.154 0.000 1.002 99 S CB -1.026 62.078 63.200 -0.159 0.000 0.829 99 S HN 0.539 nan 8.310 nan 0.000 0.467 100 L N 0.691 121.870 121.223 -0.073 0.000 2.083 100 L HA -0.103 4.232 4.340 -0.009 0.000 0.209 100 L C 3.165 180.043 176.870 0.014 0.000 1.083 100 L CA 1.192 56.065 54.840 0.056 0.000 0.752 100 L CB -0.524 41.572 42.059 0.062 0.000 0.899 100 L HN 0.335 nan 8.230 nan 0.000 0.433 101 Q N -0.798 118.950 119.800 -0.086 0.000 2.079 101 Q HA -0.171 4.163 4.340 -0.009 0.000 0.200 101 Q C 2.125 178.029 176.000 -0.160 0.000 0.974 101 Q CA 1.679 57.396 55.803 -0.145 0.000 0.840 101 Q CB -0.545 28.052 28.738 -0.236 0.000 0.898 101 Q HN 0.545 nan 8.270 nan 0.000 0.430 102 Y N -0.530 119.686 120.300 -0.140 0.000 2.224 102 Y HA -0.208 4.337 4.550 -0.007 0.000 0.289 102 Y C 1.933 177.795 175.900 -0.064 0.000 1.146 102 Y CA 0.642 58.648 58.100 -0.158 0.000 1.182 102 Y CB -0.172 38.133 38.460 -0.259 0.000 0.983 102 Y HN 0.040 nan 8.280 nan 0.000 0.524 103 F N 0.117 120.171 119.950 0.173 0.000 2.451 103 F HA -0.053 4.467 4.527 -0.012 0.000 0.299 103 F C 1.102 176.938 175.800 0.061 0.000 1.101 103 F CA 0.268 58.333 58.000 0.108 0.000 1.436 103 F CB -0.776 38.270 39.000 0.077 0.000 1.074 103 F HN -0.182 nan 8.300 nan 0.000 0.553 104 R N 0.514 121.137 120.500 0.205 0.000 2.480 104 R HA 0.230 4.565 4.340 -0.009 0.000 0.303 104 R C 1.381 177.733 176.300 0.087 0.000 0.985 104 R CA 0.927 57.094 56.100 0.112 0.000 1.051 104 R CB -0.452 29.879 30.300 0.052 0.000 0.935 104 R HN 0.442 nan 8.270 nan 0.000 0.410 105 G N 1.630 110.467 108.800 0.063 0.000 2.213 105 G HA2 -0.265 3.690 3.960 -0.009 0.000 0.236 105 G HA3 -0.265 3.690 3.960 -0.009 0.000 0.236 105 G C 0.151 175.055 174.900 0.006 0.000 0.991 105 G CA -0.137 44.983 45.100 0.033 0.000 0.629 105 G HN 0.451 nan 8.290 nan 0.000 0.517 106 V N 2.878 122.808 119.914 0.027 0.000 2.530 106 V HA 0.443 4.558 4.120 -0.009 0.000 0.282 106 V C -1.295 174.757 176.094 -0.069 0.000 1.048 106 V CA -1.273 60.982 62.300 -0.076 0.000 0.997 106 V CB 1.228 33.081 31.823 0.052 0.000 0.987 106 V HN 0.164 nan 8.190 nan 0.000 0.477 107 P HA 0.118 nan 4.420 nan 0.000 0.267 107 P C 0.377 177.694 177.300 0.028 0.000 1.200 107 P CA -0.086 63.014 63.100 0.001 0.000 0.772 107 P CB 0.425 32.171 31.700 0.076 0.000 0.855 108 N N 1.483 120.199 118.700 0.027 0.000 2.521 108 N HA -0.076 4.659 4.740 -0.009 0.000 0.188 108 N C 0.365 175.893 175.510 0.029 0.000 1.146 108 N CA 0.718 53.776 53.050 0.014 0.000 0.893 108 N CB -0.153 38.336 38.487 0.004 0.000 0.975 108 N HN 0.541 nan 8.380 nan 0.000 0.451 109 D N -2.084 118.352 120.400 0.060 0.000 2.535 109 D HA -0.067 4.568 4.640 -0.009 0.000 0.229 109 D C -0.095 176.258 176.300 0.087 0.000 1.238 109 D CA -0.652 53.381 54.000 0.056 0.000 0.824 109 D CB -0.944 39.878 40.800 0.036 0.000 1.045 109 D HN -0.033 nan 8.370 nan 0.000 0.500 110 Y N 1.364 121.617 120.300 -0.078 0.000 2.729 110 Y HA 0.113 4.658 4.550 -0.008 0.000 0.331 110 Y C 0.135 175.964 175.900 -0.119 0.000 1.208 110 Y CA 0.409 58.426 58.100 -0.137 0.000 1.521 110 Y CB -0.285 37.970 38.460 -0.342 0.000 1.233 110 Y HN 0.053 nan 8.280 nan 0.000 0.539 111 Y N 2.713 122.712 120.300 -0.502 0.000 4.177 111 Y HA -0.295 4.250 4.550 -0.009 0.000 0.227 111 Y C 1.481 177.136 175.900 -0.408 0.000 1.154 111 Y CA 1.417 59.158 58.100 -0.597 0.000 1.887 111 Y CB -1.254 36.697 38.460 -0.848 0.000 1.594 111 Y HN 0.977 nan 8.280 nan 0.000 0.668 112 G N -2.103 106.680 108.800 -0.027 0.000 2.195 112 G HA2 -0.265 3.689 3.960 -0.009 0.000 0.246 112 G HA3 -0.265 3.689 3.960 -0.009 0.000 0.246 112 G C 0.041 174.935 174.900 -0.010 0.000 0.984 112 G CA -0.150 44.956 45.100 0.010 0.000 0.633 112 G HN 0.574 nan 8.290 nan 0.000 0.525 113 V N 1.759 121.681 119.914 0.013 0.000 2.614 113 V HA 0.379 4.494 4.120 -0.009 0.000 0.291 113 V C 0.595 176.705 176.094 0.028 0.000 1.049 113 V CA 0.111 62.438 62.300 0.046 0.000 1.038 113 V CB 1.687 33.605 31.823 0.159 0.000 0.980 113 V HN 0.338 nan 8.190 nan 0.000 0.481 114 D N 4.005 124.411 120.400 0.010 0.000 2.508 114 D HA 0.056 4.691 4.640 -0.009 0.000 0.224 114 D C 0.666 176.983 176.300 0.028 0.000 1.171 114 D CA -0.203 53.807 54.000 0.018 0.000 1.006 114 D CB 0.667 41.479 40.800 0.019 0.000 1.073 114 D HN 0.405 nan 8.370 nan 0.000 0.513 115 L N 4.108 125.330 121.223 -0.001 0.000 2.217 115 L HA -0.005 4.330 4.340 -0.009 0.000 0.211 115 L C 1.833 178.643 176.870 -0.101 0.000 1.107 115 L CA 0.863 55.650 54.840 -0.089 0.000 0.783 115 L CB -0.419 41.573 42.059 -0.111 0.000 0.919 115 L HN 0.416 nan 8.230 nan 0.000 0.442 116 L N -0.337 120.866 121.223 -0.034 0.000 2.017 116 L HA -0.229 4.106 4.340 -0.009 0.000 0.208 116 L C 2.108 178.977 176.870 -0.002 0.000 1.073 116 L CA 2.301 57.129 54.840 -0.020 0.000 0.745 116 L CB -0.845 41.215 42.059 0.002 0.000 0.894 116 L HN 0.447 nan 8.230 nan 0.000 0.432 117 D N -1.304 119.128 120.400 0.053 0.000 2.117 117 D HA -0.175 4.460 4.640 -0.009 0.000 0.197 117 D C 2.111 178.492 176.300 0.135 0.000 0.987 117 D CA 1.484 55.559 54.000 0.124 0.000 0.829 117 D CB 0.000 40.946 40.800 0.242 0.000 0.961 117 D HN 0.196 nan 8.370 nan 0.000 0.460 118 V N 0.481 120.504 119.914 0.181 0.000 2.252 118 V HA -0.298 3.817 4.120 -0.009 0.000 0.249 118 V C 2.576 178.595 176.094 -0.125 0.000 1.056 118 V CA 2.292 64.664 62.300 0.119 0.000 1.022 118 V CB -0.575 31.236 31.823 -0.019 0.000 0.641 118 V HN 0.226 nan 8.190 nan 0.000 0.445 119 R N 0.259 120.680 120.500 -0.131 0.000 2.092 119 R HA -0.117 4.218 4.340 -0.009 0.000 0.231 119 R C 2.471 178.712 176.300 -0.099 0.000 1.119 119 R CA 1.815 57.865 56.100 -0.084 0.000 0.970 119 R CB -0.657 29.617 30.300 -0.043 0.000 0.864 119 R HN 0.782 nan 8.270 nan 0.000 0.440 120 T N -2.626 111.865 114.554 -0.105 0.000 2.942 120 T HA -0.013 4.332 4.350 -0.009 0.000 0.265 120 T C 1.904 176.488 174.700 -0.193 0.000 1.062 120 T CA 1.347 63.383 62.100 -0.107 0.000 1.139 120 T CB -0.200 68.629 68.868 -0.064 0.000 0.883 120 T HN 0.031 nan 8.240 nan 0.000 0.468 121 T N 1.864 116.218 114.554 -0.332 0.000 2.777 121 T HA 0.015 4.360 4.350 -0.009 0.000 0.266 121 T C 2.095 176.491 174.700 -0.507 0.000 1.040 121 T CA 1.079 62.833 62.100 -0.578 0.000 1.141 121 T CB -0.552 67.540 68.868 -1.293 0.000 0.868 121 T HN 0.212 nan 8.240 nan 0.000 0.444 122 V N 1.610 121.223 119.914 -0.501 0.000 2.407 122 V HA -0.178 3.936 4.120 -0.009 0.000 0.248 122 V C 2.783 178.765 176.094 -0.186 0.000 1.055 122 V CA 1.892 63.908 62.300 -0.473 0.000 1.049 122 V CB -1.010 30.483 31.823 -0.549 0.000 0.662 122 V HN 0.529 nan 8.190 nan 0.000 0.455 123 T N 0.260 114.730 114.554 -0.140 0.000 2.708 123 T HA -0.173 4.171 4.350 -0.009 0.000 0.266 123 T C 1.849 176.513 174.700 -0.059 0.000 1.037 123 T CA 1.633 63.696 62.100 -0.061 0.000 1.146 123 T CB -0.385 68.453 68.868 -0.051 0.000 0.865 123 T HN 0.424 nan 8.240 nan 0.000 0.435 124 N N 1.656 120.294 118.700 -0.105 0.000 2.094 124 N HA -0.061 4.674 4.740 -0.009 0.000 0.191 124 N C 2.023 177.482 175.510 -0.085 0.000 1.023 124 N CA 1.411 54.400 53.050 -0.101 0.000 0.857 124 N CB -0.643 37.760 38.487 -0.141 0.000 1.013 124 N HN 0.439 nan 8.380 nan 0.000 0.426 125 A N 0.913 123.688 122.820 -0.075 0.000 2.070 125 A HA -0.029 4.286 4.320 -0.009 0.000 0.220 125 A C 2.282 179.865 177.584 -0.001 0.000 1.159 125 A CA 0.683 52.701 52.037 -0.032 0.000 0.656 125 A CB -0.599 18.476 19.000 0.124 0.000 0.800 125 A HN 0.245 nan 8.150 nan 0.000 0.453 126 L N -0.835 120.413 121.223 0.043 0.000 2.191 126 L HA -0.139 4.196 4.340 -0.009 0.000 0.212 126 L C 2.573 179.430 176.870 -0.022 0.000 1.103 126 L CA 1.415 56.270 54.840 0.025 0.000 0.769 126 L CB -0.282 41.801 42.059 0.040 0.000 0.908 126 L HN 0.337 nan 8.230 nan 0.000 0.438 127 S N -1.885 113.793 115.700 -0.036 0.000 2.456 127 S HA -0.024 4.440 4.470 -0.009 0.000 0.224 127 S C 0.347 174.909 174.600 -0.062 0.000 1.035 127 S CA 0.309 58.483 58.200 -0.044 0.000 0.940 127 S CB 0.195 63.370 63.200 -0.042 0.000 0.799 127 S HN 0.335 nan 8.310 nan 0.000 0.508 128 D N -0.291 120.056 120.400 -0.088 0.000 2.319 128 D HA 0.322 4.957 4.640 -0.009 0.000 0.237 128 D C -2.545 173.641 176.300 -0.189 0.000 1.353 128 D CA -1.720 52.209 54.000 -0.117 0.000 0.992 128 D CB 1.434 42.173 40.800 -0.102 0.000 1.368 128 D HN -0.175 nan 8.370 nan 0.000 0.564 129 P HA -0.139 nan 4.420 nan 0.000 0.219 129 P C 1.362 178.297 177.300 -0.610 0.000 1.146 129 P CA 1.039 63.870 63.100 -0.449 0.000 0.808 129 P CB 0.203 31.616 31.700 -0.478 0.000 0.779 130 S N -0.575 114.791 115.700 -0.557 0.000 2.469 130 S HA -0.111 4.354 4.470 -0.009 0.000 0.238 130 S C 2.001 176.305 174.600 -0.494 0.000 0.998 130 S CA 0.895 58.551 58.200 -0.906 0.000 0.957 130 S CB -1.240 61.665 63.200 -0.491 0.000 0.764 130 S HN 0.125 nan 8.310 nan 0.000 0.514 131 A N 1.975 124.624 122.820 -0.285 0.000 1.997 131 A HA -0.027 4.287 4.320 -0.009 0.000 0.221 131 A C 2.209 179.745 177.584 -0.079 0.000 1.172 131 A CA 1.658 53.592 52.037 -0.171 0.000 0.645 131 A CB -0.848 18.038 19.000 -0.190 0.000 0.813 131 A HN 0.633 nan 8.150 nan 0.000 0.454 132 L N -1.152 120.049 121.223 -0.037 0.000 2.313 132 L HA -0.036 4.299 4.340 -0.009 0.000 0.214 132 L C 0.461 177.747 176.870 0.693 0.000 1.119 132 L CA -0.020 55.027 54.840 0.345 0.000 0.809 132 L CB -0.494 41.759 42.059 0.322 0.000 0.933 132 L HN 0.470 nan 8.230 nan 0.000 0.449 133 H N 0.139 119.450 119.070 0.403 0.000 3.026 133 H HA 0.109 4.663 4.556 -0.005 0.000 0.289 133 H C 1.254 176.789 175.328 0.346 0.000 1.022 133 H CA 0.076 56.394 56.048 0.450 0.000 1.477 133 H CB 0.486 30.432 29.762 0.306 0.000 1.510 133 H HN 0.319 nan 8.280 nan 0.000 0.535 134 G N 3.331 112.384 108.800 0.423 0.000 2.175 134 G HA2 -0.310 3.645 3.960 -0.009 0.000 0.265 134 G HA3 -0.310 3.645 3.960 -0.009 0.000 0.265 134 G C 0.077 175.142 174.900 0.274 0.000 0.979 134 G CA 0.262 45.513 45.100 0.251 0.000 0.663 134 G HN 0.718 nan 8.290 nan 0.000 0.533 135 W N 1.912 123.351 121.300 0.231 0.000 2.253 135 W HA 0.634 5.295 4.660 0.002 0.000 0.322 135 W C 0.299 176.985 176.519 0.278 0.000 1.342 135 W CA -0.319 57.152 57.345 0.211 0.000 1.218 135 W CB 0.499 30.110 29.460 0.252 0.000 1.205 135 W HN 0.284 nan 8.180 nan 0.000 0.551 136 Q N 5.527 125.038 119.800 -0.482 0.000 2.365 136 Q HA 0.438 4.773 4.340 -0.009 0.000 0.269 136 Q C -0.541 174.995 176.000 -0.773 0.000 1.061 136 Q CA -1.103 54.429 55.803 -0.452 0.000 0.816 136 Q CB 2.378 30.994 28.738 -0.203 0.000 1.325 136 Q HN 0.437 nan 8.270 nan 0.000 0.446 137 I N 1.974 122.151 120.570 -0.654 0.000 2.556 137 I HA 0.116 4.280 4.170 -0.009 0.000 0.284 137 I C 0.474 176.539 176.117 -0.086 0.000 1.114 137 I CA 0.039 61.040 61.300 -0.499 0.000 1.418 137 I CB 0.405 38.132 38.000 -0.456 0.000 1.394 137 I HN 0.346 nan 8.210 nan 0.000 0.552 138 R N 6.088 126.549 120.500 -0.064 0.000 2.298 138 R HA 0.446 4.781 4.340 -0.009 0.000 0.310 138 R C -1.322 174.888 176.300 -0.151 0.000 1.068 138 R CA -0.519 55.443 56.100 -0.231 0.000 0.957 138 R CB 0.642 30.811 30.300 -0.219 0.000 1.003 138 R HN 0.456 nan 8.270 nan 0.000 0.454 139 L N 4.674 125.790 121.223 -0.177 0.000 2.438 139 L HA 0.309 4.643 4.340 -0.009 0.000 0.270 139 L C -1.106 175.694 176.870 -0.115 0.000 0.972 139 L CA -0.112 54.668 54.840 -0.100 0.000 0.831 139 L CB 1.888 43.911 42.059 -0.060 0.000 1.273 139 L HN 0.791 nan 8.230 nan 0.000 0.405 140 D N 4.275 124.626 120.400 -0.082 0.000 2.751 140 D HA -0.188 4.446 4.640 -0.009 0.000 0.233 140 D C 1.122 177.354 176.300 -0.114 0.000 1.149 140 D CA 1.714 55.667 54.000 -0.078 0.000 0.682 140 D CB -1.205 39.561 40.800 -0.057 0.000 1.068 140 D HN 1.361 nan 8.370 nan 0.000 0.429 141 G N -0.835 107.878 108.800 -0.145 0.000 2.184 141 G HA2 -0.338 3.616 3.960 -0.009 0.000 0.264 141 G HA3 -0.338 3.616 3.960 -0.009 0.000 0.264 141 G C 0.282 175.022 174.900 -0.268 0.000 0.975 141 G CA 1.080 46.077 45.100 -0.172 0.000 0.642 141 G HN 0.692 nan 8.290 nan 0.000 0.536 142 E N -1.342 118.667 120.200 -0.318 0.000 2.431 142 E HA 0.616 4.961 4.350 -0.009 0.000 0.240 142 E C -1.137 175.088 176.600 -0.625 0.000 0.867 142 E CA -1.110 55.012 56.400 -0.463 0.000 0.888 142 E CB 0.682 30.270 29.700 -0.187 0.000 1.739 142 E HN 0.212 nan 8.360 nan 0.000 0.413 143 Y N 1.139 121.423 120.300 -0.026 0.000 2.638 143 Y HA 0.314 4.858 4.550 -0.009 0.000 0.367 143 Y C -2.137 173.746 175.900 -0.029 0.000 1.001 143 Y CA -2.146 55.932 58.100 -0.038 0.000 1.133 143 Y CB 0.431 38.869 38.460 -0.037 0.000 1.199 143 Y HN 0.171 nan 8.280 nan 0.000 0.642 144 P HA 0.229 nan 4.420 nan 0.000 0.274 144 P C 0.001 177.330 177.300 0.049 0.000 1.237 144 P CA 0.013 63.136 63.100 0.038 0.000 0.793 144 P CB 1.870 33.572 31.700 0.003 0.000 0.977 145 T N -1.948 112.624 114.554 0.031 0.000 2.858 145 T HA 0.259 4.604 4.350 -0.009 0.000 0.285 145 T C -0.159 174.546 174.700 0.008 0.000 1.052 145 T CA -0.811 61.299 62.100 0.017 0.000 1.009 145 T CB 0.642 69.511 68.868 0.002 0.000 1.241 145 T HN 0.585 nan 8.240 nan 0.000 0.542 146 C N 1.384 120.678 119.300 -0.009 0.000 2.634 146 C HA 0.447 4.901 4.460 -0.009 0.000 0.418 146 C C 0.583 175.571 174.990 -0.004 0.000 1.373 146 C CA -0.075 58.937 59.018 -0.009 0.000 1.756 146 C CB -1.377 26.339 27.740 -0.039 0.000 2.589 146 C HN 0.824 nan 8.230 nan 0.000 0.602 147 R N 4.954 125.459 120.500 0.010 0.000 2.873 147 R HA 0.362 4.696 4.340 -0.009 0.000 0.264 147 R C -1.843 174.457 176.300 0.001 0.000 1.026 147 R CA -1.439 54.666 56.100 0.009 0.000 1.002 147 R CB 0.946 31.259 30.300 0.022 0.000 1.174 147 R HN 0.359 nan 8.270 nan 0.000 0.488 148 P HA -0.253 nan 4.420 nan 0.000 0.217 148 P C 0.701 177.993 177.300 -0.013 0.000 1.148 148 P CA 1.293 64.386 63.100 -0.010 0.000 0.828 148 P CB 0.169 31.864 31.700 -0.008 0.000 0.783 149 E N -0.383 119.817 120.200 -0.001 0.000 2.204 149 E HA -0.181 4.164 4.350 -0.009 0.000 0.194 149 E C 0.984 177.535 176.600 -0.081 0.000 0.989 149 E CA 1.040 57.434 56.400 -0.010 0.000 0.824 149 E CB -0.771 28.948 29.700 0.033 0.000 0.756 149 E HN 0.262 nan 8.360 nan 0.000 0.477 150 D N 1.195 121.571 120.400 -0.040 0.000 2.097 150 D HA -0.113 4.521 4.640 -0.009 0.000 0.197 150 D C 2.103 178.358 176.300 -0.074 0.000 0.984 150 D CA 0.841 54.800 54.000 -0.070 0.000 0.826 150 D CB -0.187 40.655 40.800 0.071 0.000 0.973 150 D HN 0.229 nan 8.370 nan 0.000 0.460 151 I N 1.279 121.821 120.570 -0.046 0.000 2.315 151 I HA -0.233 3.932 4.170 -0.009 0.000 0.248 151 I C 2.178 178.256 176.117 -0.065 0.000 1.117 151 I CA 1.227 62.497 61.300 -0.051 0.000 1.404 151 I CB -0.031 37.941 38.000 -0.045 0.000 1.071 151 I HN -0.198 nan 8.210 nan 0.000 0.419 152 E N 0.383 120.548 120.200 -0.058 0.000 2.058 152 E HA -0.327 4.018 4.350 -0.009 0.000 0.194 152 E C 2.109 178.659 176.600 -0.083 0.000 0.997 152 E CA 1.935 58.299 56.400 -0.060 0.000 0.801 152 E CB -0.692 28.986 29.700 -0.036 0.000 0.746 152 E HN 0.516 nan 8.360 nan 0.000 0.450 153 F N 0.600 120.387 119.950 -0.272 0.000 2.095 153 F HA -0.178 4.343 4.527 -0.009 0.000 0.298 153 F C 2.104 177.767 175.800 -0.228 0.000 1.104 153 F CA 2.055 59.865 58.000 -0.317 0.000 1.232 153 F CB -0.763 37.829 39.000 -0.680 0.000 0.987 153 F HN 0.118 nan 8.300 nan 0.000 0.475 154 A N -0.014 122.691 122.820 -0.191 0.000 1.908 154 A HA -0.236 4.079 4.320 -0.009 0.000 0.218 154 A C 2.109 179.536 177.584 -0.261 0.000 1.181 154 A CA 1.995 53.892 52.037 -0.234 0.000 0.627 154 A CB -0.978 17.957 19.000 -0.107 0.000 0.818 154 A HN 0.586 nan 8.150 nan 0.000 0.445 155 E N -0.048 120.038 120.200 -0.191 0.000 2.150 155 E HA -0.132 4.213 4.350 -0.009 0.000 0.193 155 E C 2.172 178.664 176.600 -0.180 0.000 0.985 155 E CA 1.182 57.490 56.400 -0.155 0.000 0.814 155 E CB -0.139 29.501 29.700 -0.100 0.000 0.752 155 E HN 0.776 nan 8.360 nan 0.000 0.466 156 S N 0.347 115.904 115.700 -0.238 0.000 2.547 156 S HA -0.043 4.422 4.470 -0.009 0.000 0.235 156 S C 0.852 175.279 174.600 -0.288 0.000 0.980 156 S CA -0.025 58.032 58.200 -0.238 0.000 0.941 156 S CB -0.362 62.688 63.200 -0.250 0.000 0.763 156 S HN 0.055 nan 8.310 nan 0.000 0.532 157 L N 2.467 123.476 121.223 -0.357 0.000 2.461 157 L HA 0.198 4.533 4.340 -0.009 0.000 0.272 157 L C 0.983 177.741 176.870 -0.186 0.000 1.197 157 L CA -0.661 53.987 54.840 -0.320 0.000 0.836 157 L CB 0.177 42.026 42.059 -0.350 0.000 1.105 157 L HN 0.286 nan 8.230 nan 0.000 0.477 158 E N 0.000 120.115 120.200 -0.141 0.000 2.725 158 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 158 E CA 0.000 56.352 56.400 -0.080 0.000 0.976 158 E CB 0.000 29.667 29.700 -0.054 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440