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 3hxs_1_B DATA FIRST_RESID 23 DATA SEQUENCE GTIHLTRAEF LKKIADYENH SKEWKYLGDK PAIVDFYADW CGPCKMVAPI DATA SEQUENCE LEELSKEYAG KIYIYKVNVD KEPELARDFG IQSIPTIWFV PMKGEPQVNM DATA SEQUENCE GALSKEQLKG YIDKVLLKQ 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 23 G C 0.000 174.890 174.900 -0.017 0.000 0.946 23 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 24 T N -1.179 113.353 114.554 -0.036 0.000 2.868 24 T HA 0.630 4.979 4.350 -0.002 0.000 0.292 24 T C 0.088 174.724 174.700 -0.106 0.000 1.028 24 T CA -0.152 61.895 62.100 -0.088 0.000 1.059 24 T CB 1.014 69.797 68.868 -0.142 0.000 0.991 24 T HN 0.515 nan 8.240 nan 0.000 0.531 25 I N 2.424 122.915 120.570 -0.132 0.000 2.382 25 I HA 0.267 4.436 4.170 -0.002 0.000 0.286 25 I C 0.547 176.589 176.117 -0.124 0.000 1.002 25 I CA -0.978 60.277 61.300 -0.075 0.000 1.135 25 I CB 1.046 39.028 38.000 -0.029 0.000 1.288 25 I HN 0.636 nan 8.210 nan 0.000 0.448 26 H N 5.889 124.971 119.070 0.021 0.000 2.629 26 H HA 0.393 4.948 4.556 -0.001 0.000 0.357 26 H C -0.843 174.509 175.328 0.040 0.000 1.121 26 H CA -0.336 55.730 56.048 0.029 0.000 1.406 26 H CB 2.210 31.986 29.762 0.024 0.000 1.456 26 H HN 0.257 nan 8.280 nan 0.000 0.579 27 L N 2.708 124.030 121.223 0.164 0.000 2.406 27 L HA 0.158 4.497 4.340 -0.002 0.000 0.272 27 L C 0.314 177.273 176.870 0.148 0.000 0.980 27 L CA -0.476 54.449 54.840 0.141 0.000 0.831 27 L CB 1.659 43.806 42.059 0.146 0.000 1.253 27 L HN 0.742 nan 8.230 nan 0.000 0.406 28 T N 0.295 114.927 114.554 0.129 0.000 2.816 28 T HA 0.305 4.654 4.350 -0.002 0.000 0.282 28 T C 1.161 175.950 174.700 0.148 0.000 0.993 28 T CA -0.320 61.846 62.100 0.111 0.000 0.994 28 T CB 0.976 69.895 68.868 0.084 0.000 1.025 28 T HN 0.680 nan 8.240 nan 0.000 0.529 29 R N 0.237 120.804 120.500 0.111 0.000 2.081 29 R HA -0.041 4.298 4.340 -0.002 0.000 0.235 29 R C 2.548 178.960 176.300 0.187 0.000 1.131 29 R CA 1.377 57.556 56.100 0.131 0.000 0.960 29 R CB -1.048 29.289 30.300 0.062 0.000 0.856 29 R HN 0.822 nan 8.270 nan 0.000 0.436 30 A N 1.231 124.127 122.820 0.126 0.000 1.917 30 A HA -0.232 4.087 4.320 -0.002 0.000 0.219 30 A C 1.889 179.553 177.584 0.132 0.000 1.182 30 A CA 1.922 54.026 52.037 0.112 0.000 0.633 30 A CB -0.491 18.553 19.000 0.074 0.000 0.819 30 A HN 0.571 nan 8.150 nan 0.000 0.448 31 E N -1.613 118.667 120.200 0.135 0.000 2.107 31 E HA -0.113 4.236 4.350 -0.002 0.000 0.191 31 E C 1.741 178.432 176.600 0.151 0.000 0.982 31 E CA 0.956 57.426 56.400 0.118 0.000 0.809 31 E CB -0.278 29.480 29.700 0.096 0.000 0.756 31 E HN 0.716 nan 8.360 nan 0.000 0.459 32 F N 1.702 121.689 119.950 0.062 0.000 2.120 32 F HA -0.220 4.305 4.527 -0.003 0.000 0.300 32 F C 1.876 177.735 175.800 0.098 0.000 1.095 32 F CA 1.259 59.303 58.000 0.073 0.000 1.249 32 F CB 0.030 39.081 39.000 0.086 0.000 0.995 32 F HN -0.067 nan 8.300 nan 0.000 0.480 33 L N -0.187 121.273 121.223 0.395 0.000 2.265 33 L HA -0.202 4.137 4.340 -0.002 0.000 0.215 33 L C 2.056 178.997 176.870 0.118 0.000 1.117 33 L CA 1.382 56.389 54.840 0.278 0.000 0.782 33 L CB -0.560 41.613 42.059 0.190 0.000 0.914 33 L HN 0.182 nan 8.230 nan 0.000 0.441 34 K N -0.344 120.098 120.400 0.072 0.000 2.276 34 K HA 0.030 4.349 4.320 -0.002 0.000 0.198 34 K C 1.836 178.424 176.600 -0.021 0.000 1.052 34 K CA 0.424 56.727 56.287 0.026 0.000 0.984 34 K CB 0.321 32.840 32.500 0.031 0.000 0.836 34 K HN 0.174 nan 8.250 nan 0.000 0.490 35 K N -0.119 120.243 120.400 -0.062 0.000 2.348 35 K HA 0.176 4.495 4.320 -0.002 0.000 0.194 35 K C 1.461 177.944 176.600 -0.194 0.000 1.052 35 K CA 0.339 56.565 56.287 -0.102 0.000 1.004 35 K CB 0.611 33.061 32.500 -0.083 0.000 0.873 35 K HN -0.008 nan 8.250 nan 0.000 0.523 36 I N 0.200 120.561 120.570 -0.348 0.000 3.523 36 I HA 0.229 4.398 4.170 -0.002 0.000 0.244 36 I C 0.351 176.283 176.117 -0.309 0.000 1.110 36 I CA 0.155 61.148 61.300 -0.512 0.000 1.517 36 I CB -0.221 37.030 38.000 -1.247 0.000 1.505 36 I HN -0.142 nan 8.210 nan 0.000 0.460 37 A N 0.784 123.466 122.820 -0.230 0.000 2.555 37 A HA 0.385 4.704 4.320 -0.002 0.000 0.297 37 A C -1.518 176.228 177.584 0.270 0.000 1.060 37 A CA -0.457 51.621 52.037 0.069 0.000 0.710 37 A CB 1.186 20.266 19.000 0.134 0.000 1.282 37 A HN 0.195 nan 8.150 nan 0.000 0.399 38 D N 1.966 122.469 120.400 0.171 0.000 2.517 38 D HA 0.296 4.935 4.640 -0.002 0.000 0.220 38 D C 0.609 176.963 176.300 0.090 0.000 1.158 38 D CA 0.029 54.106 54.000 0.130 0.000 0.992 38 D CB -0.120 40.728 40.800 0.079 0.000 1.058 38 D HN 0.511 nan 8.370 nan 0.000 0.516 39 Y N 0.668 121.022 120.300 0.090 0.000 2.510 39 Y HA 0.333 4.883 4.550 -0.000 0.000 0.273 39 Y C 0.484 176.345 175.900 -0.064 0.000 1.119 39 Y CA -0.510 57.617 58.100 0.046 0.000 1.286 39 Y CB -0.293 38.239 38.460 0.119 0.000 1.061 39 Y HN -0.020 nan 8.280 nan 0.000 0.542 40 E N 2.470 122.278 120.200 -0.654 0.000 2.414 40 E HA -0.091 4.258 4.350 -0.002 0.000 0.263 40 E C -0.652 175.633 176.600 -0.525 0.000 1.000 40 E CA 0.027 56.043 56.400 -0.640 0.000 0.914 40 E CB 0.488 29.712 29.700 -0.793 0.000 0.948 40 E HN 0.297 nan 8.360 nan 0.000 0.444 41 N N 2.866 121.393 118.700 -0.287 0.000 3.124 41 N HA -0.013 4.726 4.740 -0.002 0.000 0.284 41 N C -0.920 174.504 175.510 -0.142 0.000 1.209 41 N CA -0.021 52.934 53.050 -0.158 0.000 1.149 41 N CB -0.494 37.965 38.487 -0.048 0.000 1.434 41 N HN 0.318 nan 8.380 nan 0.000 0.529 42 H N -0.127 118.936 119.070 -0.013 0.000 2.897 42 H HA 0.065 4.620 4.556 -0.001 0.000 0.347 42 H C 0.511 175.842 175.328 0.004 0.000 1.068 42 H CA 0.085 56.126 56.048 -0.011 0.000 1.426 42 H CB 0.651 30.404 29.762 -0.016 0.000 1.410 42 H HN 0.268 nan 8.280 nan 0.000 0.597 43 S N 2.616 118.401 115.700 0.141 0.000 2.546 43 S HA -0.057 4.412 4.470 -0.002 0.000 0.290 43 S C 0.469 175.122 174.600 0.088 0.000 1.290 43 S CA -0.162 58.090 58.200 0.087 0.000 1.069 43 S CB 0.257 63.498 63.200 0.068 0.000 0.846 43 S HN 0.475 nan 8.310 nan 0.000 0.495 44 K N 2.356 122.803 120.400 0.078 0.000 2.350 44 K HA 0.092 4.411 4.320 -0.002 0.000 0.279 44 K C 0.191 176.850 176.600 0.098 0.000 1.027 44 K CA -0.167 56.167 56.287 0.077 0.000 0.969 44 K CB 0.490 33.029 32.500 0.064 0.000 0.954 44 K HN 0.626 nan 8.250 nan 0.000 0.474 45 E N 3.729 123.983 120.200 0.091 0.000 2.331 45 E HA -0.028 4.321 4.350 -0.002 0.000 0.272 45 E C -0.702 175.999 176.600 0.167 0.000 1.036 45 E CA -0.672 55.803 56.400 0.124 0.000 0.864 45 E CB 0.541 30.296 29.700 0.092 0.000 1.035 45 E HN 0.546 nan 8.360 nan 0.000 0.408 46 W N 4.975 126.306 121.300 0.053 0.000 2.343 46 W HA 0.007 4.666 4.660 -0.002 0.000 0.337 46 W C -0.731 175.836 176.519 0.079 0.000 1.320 46 W CA 0.446 57.833 57.345 0.071 0.000 1.290 46 W CB 0.374 29.859 29.460 0.042 0.000 1.206 46 W HN 0.424 nan 8.180 nan 0.000 0.565 47 K N 7.118 127.103 120.400 -0.693 0.000 2.687 47 K HA 0.068 4.387 4.320 -0.002 0.000 0.249 47 K C -1.462 174.758 176.600 -0.633 0.000 0.994 47 K CA -0.696 55.303 56.287 -0.480 0.000 0.913 47 K CB 0.659 33.032 32.500 -0.212 0.000 1.202 47 K HN 0.371 nan 8.250 nan 0.000 0.460 48 Y N 4.727 124.678 120.300 -0.581 0.000 2.425 48 Y HA 0.126 4.675 4.550 -0.002 0.000 0.331 48 Y C 0.182 175.989 175.900 -0.154 0.000 1.157 48 Y CA 0.098 58.007 58.100 -0.317 0.000 1.372 48 Y CB 0.696 39.188 38.460 0.054 0.000 1.253 48 Y HN 0.647 nan 8.280 nan 0.000 0.536 49 L N 5.442 126.282 121.223 -0.638 0.000 2.693 49 L HA 0.346 4.685 4.340 -0.002 0.000 0.235 49 L C 1.254 177.758 176.870 -0.610 0.000 1.127 49 L CA 0.055 54.597 54.840 -0.498 0.000 0.914 49 L CB -0.236 41.641 42.059 -0.304 0.000 1.193 49 L HN 0.787 nan 8.230 nan 0.000 0.502 50 G N 0.159 108.205 108.800 -1.257 0.000 2.537 50 G HA2 0.195 4.154 3.960 -0.002 0.000 0.273 50 G HA3 0.195 4.154 3.960 -0.002 0.000 0.273 50 G C 0.177 174.984 174.900 -0.155 0.000 1.189 50 G CA -0.071 44.681 45.100 -0.581 0.000 0.881 50 G HN 0.301 nan 8.290 nan 0.000 0.535 51 D N -1.553 118.933 120.400 0.143 0.000 2.360 51 D HA 0.088 4.727 4.640 -0.002 0.000 0.210 51 D C 0.513 176.935 176.300 0.203 0.000 1.047 51 D CA 0.468 54.565 54.000 0.161 0.000 0.854 51 D CB 0.355 41.240 40.800 0.141 0.000 0.936 51 D HN 0.334 nan 8.370 nan 0.000 0.514 52 K N 0.589 121.169 120.400 0.299 0.000 2.477 52 K HA 0.425 4.744 4.320 -0.002 0.000 0.255 52 K C -2.797 173.996 176.600 0.322 0.000 0.952 52 K CA -2.168 54.192 56.287 0.122 0.000 0.826 52 K CB 2.608 34.912 32.500 -0.327 0.000 1.331 52 K HN -0.142 nan 8.250 nan 0.000 0.437 53 P HA 0.071 nan 4.420 nan 0.000 0.270 53 P C -1.171 176.214 177.300 0.141 0.000 1.227 53 P CA -0.179 63.000 63.100 0.133 0.000 0.788 53 P CB 0.732 32.466 31.700 0.057 0.000 0.926 54 A N 1.248 124.128 122.820 0.100 0.000 2.587 54 A HA 0.692 5.011 4.320 -0.002 0.000 0.293 54 A C -0.890 176.770 177.584 0.127 0.000 1.087 54 A CA -0.766 51.389 52.037 0.196 0.000 0.692 54 A CB 1.038 20.333 19.000 0.492 0.000 1.291 54 A HN 0.411 nan 8.150 nan 0.000 0.407 55 I N 0.852 121.474 120.570 0.087 0.000 2.437 55 I HA 0.505 4.674 4.170 -0.002 0.000 0.298 55 I C -0.875 175.262 176.117 0.033 0.000 0.984 55 I CA -0.864 60.415 61.300 -0.035 0.000 1.214 55 I CB 1.952 39.888 38.000 -0.108 0.000 1.365 55 I HN 0.310 nan 8.210 nan 0.000 0.469 56 V N 4.226 124.119 119.914 -0.034 0.000 2.443 56 V HA 0.241 4.360 4.120 -0.002 0.000 0.293 56 V C -0.829 175.091 176.094 -0.290 0.000 1.021 56 V CA -0.569 61.646 62.300 -0.142 0.000 0.848 56 V CB 1.668 33.365 31.823 -0.208 0.000 0.998 56 V HN 0.644 nan 8.190 nan 0.000 0.424 57 D N 4.054 124.273 120.400 -0.301 0.000 2.427 57 D HA 0.433 5.072 4.640 -0.002 0.000 0.226 57 D C -0.797 175.369 176.300 -0.223 0.000 1.076 57 D CA -0.205 53.681 54.000 -0.190 0.000 0.849 57 D CB 0.643 41.364 40.800 -0.132 0.000 1.052 57 D HN 0.301 nan 8.370 nan 0.000 0.515 58 F N 4.651 124.501 119.950 -0.167 0.000 2.390 58 F HA 0.294 4.820 4.527 -0.002 0.000 0.361 58 F C 0.005 175.768 175.800 -0.062 0.000 1.124 58 F CA -0.659 57.246 58.000 -0.158 0.000 1.149 58 F CB 0.318 39.161 39.000 -0.261 0.000 1.160 58 F HN 0.309 nan 8.300 nan 0.000 0.501 59 Y N 1.511 121.755 120.300 -0.093 0.000 2.665 59 Y HA 0.944 5.493 4.550 -0.002 0.000 0.336 59 Y C -1.209 174.537 175.900 -0.257 0.000 1.085 59 Y CA -1.798 56.199 58.100 -0.171 0.000 1.096 59 Y CB 1.281 39.639 38.460 -0.170 0.000 1.301 59 Y HN 0.531 nan 8.280 nan 0.000 0.493 60 A N 0.748 123.276 122.820 -0.487 0.000 2.498 60 A HA 0.438 4.756 4.320 -0.002 0.000 0.298 60 A C -0.346 176.946 177.584 -0.487 0.000 1.075 60 A CA -0.653 50.923 52.037 -0.768 0.000 0.714 60 A CB 1.058 19.246 19.000 -1.354 0.000 1.299 60 A HN 0.845 nan 8.150 nan 0.000 0.407 61 D N 0.836 121.035 120.400 -0.336 0.000 2.221 61 D HA -0.126 4.513 4.640 -0.002 0.000 0.204 61 D C 1.213 177.492 176.300 -0.035 0.000 0.982 61 D CA 1.746 55.705 54.000 -0.067 0.000 0.857 61 D CB 0.045 40.866 40.800 0.035 0.000 0.934 61 D HN 0.825 nan 8.370 nan 0.000 0.475 62 W N 0.371 121.702 121.300 0.051 0.000 3.353 62 W HA 0.280 4.938 4.660 -0.002 0.000 0.304 62 W C 0.157 176.704 176.519 0.046 0.000 1.273 62 W CA -0.839 56.529 57.345 0.040 0.000 1.773 62 W CB -1.188 28.286 29.460 0.023 0.000 1.095 62 W HN -0.108 nan 8.180 nan 0.000 0.676 63 C N 3.320 122.531 119.300 -0.150 0.000 2.394 63 C HA 0.590 5.049 4.460 -0.002 0.000 0.362 63 C C 2.049 177.061 174.990 0.038 0.000 1.268 63 C CA 0.646 59.621 59.018 -0.072 0.000 1.828 63 C CB 0.328 27.918 27.740 -0.250 0.000 2.442 63 C HN 0.502 nan 8.230 nan 0.000 0.549 64 G N 6.625 115.483 108.800 0.096 0.000 2.524 64 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.215 64 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.215 64 G C -0.294 174.630 174.900 0.041 0.000 1.239 64 G CA 1.163 46.307 45.100 0.074 0.000 0.798 64 G HN 0.706 nan 8.290 nan 0.000 0.557 65 P HA -0.203 nan 4.420 nan 0.000 0.216 65 P C 2.229 179.534 177.300 0.008 0.000 1.154 65 P CA 1.523 64.639 63.100 0.027 0.000 0.865 65 P CB -0.451 31.270 31.700 0.036 0.000 0.789 66 C N 0.369 119.666 119.300 -0.005 0.000 2.403 66 C HA -0.121 4.338 4.460 -0.002 0.000 0.279 66 C C 2.584 177.542 174.990 -0.052 0.000 1.269 66 C CA 1.224 60.222 59.018 -0.034 0.000 1.774 66 C CB -1.672 26.049 27.740 -0.032 0.000 1.993 66 C HN 0.177 nan 8.230 nan 0.000 0.496 67 K N -0.324 120.059 120.400 -0.027 0.000 2.148 67 K HA -0.064 4.255 4.320 -0.002 0.000 0.204 67 K C 2.101 178.686 176.600 -0.025 0.000 1.050 67 K CA 1.282 57.552 56.287 -0.029 0.000 0.942 67 K CB -0.156 32.341 32.500 -0.004 0.000 0.724 67 K HN 0.442 nan 8.250 nan 0.000 0.446 68 M N 0.233 119.826 119.600 -0.012 0.000 2.193 68 M HA -0.067 4.412 4.480 -0.002 0.000 0.265 68 M C 2.248 178.540 176.300 -0.013 0.000 1.071 68 M CA 1.191 56.487 55.300 -0.006 0.000 1.140 68 M CB -0.743 31.861 32.600 0.007 0.000 1.369 68 M HN -0.112 nan 8.290 nan 0.000 0.423 69 V N 0.963 120.866 119.914 -0.018 0.000 2.427 69 V HA -0.205 3.914 4.120 -0.002 0.000 0.248 69 V C 2.782 178.847 176.094 -0.048 0.000 1.051 69 V CA 1.536 63.824 62.300 -0.021 0.000 1.048 69 V CB -1.387 30.425 31.823 -0.018 0.000 0.666 69 V HN 0.459 nan 8.190 nan 0.000 0.456 70 A N 1.323 124.094 122.820 -0.081 0.000 1.869 70 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 70 A C 0.792 178.328 177.584 -0.080 0.000 1.203 70 A CA 2.501 54.467 52.037 -0.118 0.000 0.638 70 A CB -2.078 16.836 19.000 -0.143 0.000 0.831 70 A HN 0.582 nan 8.150 nan 0.000 0.450 71 P HA -0.093 nan 4.420 nan 0.000 0.221 71 P C 1.446 178.734 177.300 -0.019 0.000 1.150 71 P CA 0.811 63.891 63.100 -0.034 0.000 0.800 71 P CB -0.188 31.498 31.700 -0.023 0.000 0.787 72 I N -0.372 120.190 120.570 -0.013 0.000 2.286 72 I HA -0.172 3.997 4.170 -0.002 0.000 0.248 72 I C 2.553 178.676 176.117 0.010 0.000 1.115 72 I CA 1.231 62.535 61.300 0.006 0.000 1.392 72 I CB -1.240 36.769 38.000 0.016 0.000 1.065 72 I HN -0.031 nan 8.210 nan 0.000 0.418 73 L N 0.149 121.363 121.223 -0.014 0.000 2.093 73 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 73 L C 2.622 179.482 176.870 -0.017 0.000 1.085 73 L CA 0.998 55.827 54.840 -0.019 0.000 0.755 73 L CB -0.486 41.537 42.059 -0.060 0.000 0.904 73 L HN 0.199 nan 8.230 nan 0.000 0.435 74 E N 0.583 120.766 120.200 -0.028 0.000 2.051 74 E HA -0.247 4.102 4.350 -0.002 0.000 0.192 74 E C 1.950 178.551 176.600 0.002 0.000 0.991 74 E CA 1.696 58.084 56.400 -0.021 0.000 0.799 74 E CB -0.236 29.447 29.700 -0.029 0.000 0.748 74 E HN 0.687 nan 8.360 nan 0.000 0.449 75 E N 0.817 121.023 120.200 0.011 0.000 2.152 75 E HA -0.096 4.253 4.350 -0.002 0.000 0.192 75 E C 2.343 178.977 176.600 0.056 0.000 0.983 75 E CA 0.509 56.923 56.400 0.024 0.000 0.818 75 E CB -0.459 29.252 29.700 0.019 0.000 0.758 75 E HN 0.187 nan 8.360 nan 0.000 0.467 76 L N 2.076 123.345 121.223 0.078 0.000 2.141 76 L HA -0.144 4.195 4.340 -0.002 0.000 0.209 76 L C 2.880 179.850 176.870 0.166 0.000 1.094 76 L CA 1.469 56.403 54.840 0.157 0.000 0.763 76 L CB -0.432 41.702 42.059 0.125 0.000 0.908 76 L HN 0.285 nan 8.230 nan 0.000 0.437 77 S N -0.877 114.869 115.700 0.077 0.000 2.447 77 S HA -0.114 4.355 4.470 -0.002 0.000 0.233 77 S C 1.930 176.565 174.600 0.058 0.000 1.006 77 S CA 0.534 58.767 58.200 0.056 0.000 0.957 77 S CB -0.054 63.150 63.200 0.007 0.000 0.773 77 S HN 0.278 nan 8.310 nan 0.000 0.507 78 K N 1.513 121.941 120.400 0.048 0.000 2.044 78 K HA 0.116 4.435 4.320 -0.002 0.000 0.204 78 K C 2.240 178.848 176.600 0.014 0.000 1.045 78 K CA 1.281 57.583 56.287 0.024 0.000 0.951 78 K CB -0.882 31.624 32.500 0.009 0.000 0.738 78 K HN 0.672 nan 8.250 nan 0.000 0.443 79 E N 0.166 120.375 120.200 0.015 0.000 2.097 79 E HA -0.202 4.147 4.350 -0.002 0.000 0.196 79 E C 0.543 177.031 176.600 -0.187 0.000 1.000 79 E CA 1.363 57.712 56.400 -0.085 0.000 0.804 79 E CB -0.018 29.632 29.700 -0.084 0.000 0.740 79 E HN 0.349 nan 8.360 nan 0.000 0.454 80 Y N -0.065 120.226 120.300 -0.016 0.000 2.625 80 Y HA 0.399 4.948 4.550 -0.002 0.000 0.285 80 Y C 0.330 176.204 175.900 -0.043 0.000 1.168 80 Y CA -0.317 57.768 58.100 -0.025 0.000 1.250 80 Y CB 0.443 38.892 38.460 -0.017 0.000 1.130 80 Y HN 0.048 nan 8.280 nan 0.000 0.526 81 A N 0.289 123.143 122.820 0.057 0.000 2.540 81 A HA 0.375 4.694 4.320 -0.002 0.000 0.239 81 A C 1.648 179.230 177.584 -0.004 0.000 1.061 81 A CA 1.062 53.112 52.037 0.021 0.000 0.758 81 A CB -0.622 18.385 19.000 0.012 0.000 0.991 81 A HN 0.979 nan 8.150 nan 0.000 0.502 82 G N 1.849 110.629 108.800 -0.033 0.000 2.225 82 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.254 82 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.254 82 G C 0.933 175.789 174.900 -0.073 0.000 0.988 82 G CA 0.927 45.998 45.100 -0.049 0.000 0.625 82 G HN 0.784 nan 8.290 nan 0.000 0.527 83 K N -0.265 120.106 120.400 -0.048 0.000 2.313 83 K HA 0.470 4.789 4.320 -0.002 0.000 0.197 83 K C 1.263 177.810 176.600 -0.089 0.000 1.061 83 K CA 1.114 57.390 56.287 -0.020 0.000 0.980 83 K CB 0.613 33.173 32.500 0.100 0.000 0.888 83 K HN 0.739 nan 8.250 nan 0.000 0.502 84 I N -3.151 117.334 120.570 -0.142 0.000 3.191 84 I HA 0.429 4.598 4.170 -0.002 0.000 0.313 84 I C -1.516 174.396 176.117 -0.342 0.000 1.193 84 I CA -1.345 59.829 61.300 -0.210 0.000 0.968 84 I CB 1.532 39.483 38.000 -0.080 0.000 1.262 84 I HN -0.260 nan 8.210 nan 0.000 0.456 85 Y N 2.550 122.826 120.300 -0.040 0.000 2.420 85 Y HA 0.679 5.228 4.550 -0.002 0.000 0.334 85 Y C -0.113 175.609 175.900 -0.296 0.000 1.094 85 Y CA -1.119 56.835 58.100 -0.244 0.000 1.126 85 Y CB 1.797 40.008 38.460 -0.414 0.000 1.217 85 Y HN 0.316 nan 8.280 nan 0.000 0.462 86 I N 3.841 124.285 120.570 -0.209 0.000 2.420 86 I HA 0.256 4.425 4.170 -0.002 0.000 0.282 86 I C -1.265 174.685 176.117 -0.279 0.000 1.019 86 I CA -0.762 60.431 61.300 -0.178 0.000 1.130 86 I CB 0.662 38.607 38.000 -0.092 0.000 1.262 86 I HN 0.495 nan 8.210 nan 0.000 0.454 87 Y N 5.075 125.357 120.300 -0.030 0.000 2.419 87 Y HA 0.505 5.054 4.550 -0.002 0.000 0.328 87 Y C 0.095 175.894 175.900 -0.168 0.000 1.162 87 Y CA -0.637 57.408 58.100 -0.092 0.000 1.174 87 Y CB 1.435 39.832 38.460 -0.105 0.000 1.228 87 Y HN 0.346 nan 8.280 nan 0.000 0.473 88 K N 1.337 121.746 120.400 0.014 0.000 2.378 88 K HA 0.690 5.009 4.320 -0.002 0.000 0.252 88 K C -1.713 174.853 176.600 -0.057 0.000 0.931 88 K CA -0.847 55.410 56.287 -0.050 0.000 0.794 88 K CB 2.517 34.979 32.500 -0.064 0.000 1.181 88 K HN 0.302 nan 8.250 nan 0.000 0.425 89 V N 2.658 122.461 119.914 -0.186 0.000 2.444 89 V HA 0.208 4.326 4.120 -0.002 0.000 0.294 89 V C -0.546 175.371 176.094 -0.296 0.000 1.022 89 V CA -0.999 61.120 62.300 -0.302 0.000 0.850 89 V CB 1.528 32.916 31.823 -0.724 0.000 0.992 89 V HN 0.691 nan 8.190 nan 0.000 0.426 90 N N 3.962 122.463 118.700 -0.332 0.000 2.439 90 N HA 0.083 4.821 4.740 -0.002 0.000 0.243 90 N C 1.089 176.387 175.510 -0.354 0.000 1.088 90 N CA -0.072 52.581 53.050 -0.662 0.000 0.940 90 N CB 1.806 40.031 38.487 -0.437 0.000 1.180 90 N HN 0.589 nan 8.380 nan 0.000 0.505 91 V N 1.364 121.083 119.914 -0.324 0.000 2.568 91 V HA -0.172 3.947 4.120 -0.002 0.000 0.253 91 V C 1.705 177.762 176.094 -0.062 0.000 1.072 91 V CA 1.971 64.210 62.300 -0.103 0.000 1.084 91 V CB -0.535 31.263 31.823 -0.041 0.000 0.676 91 V HN 0.519 nan 8.190 nan 0.000 0.469 92 D N 0.745 121.087 120.400 -0.098 0.000 2.144 92 D HA -0.142 4.496 4.640 -0.002 0.000 0.200 92 D C 2.122 178.407 176.300 -0.025 0.000 0.978 92 D CA 1.611 55.598 54.000 -0.020 0.000 0.833 92 D CB -0.211 40.590 40.800 0.001 0.000 0.961 92 D HN 0.527 nan 8.370 nan 0.000 0.470 93 K N -0.615 119.748 120.400 -0.061 0.000 2.361 93 K HA 0.077 4.396 4.320 -0.002 0.000 0.196 93 K C 0.096 176.681 176.600 -0.025 0.000 1.039 93 K CA 0.499 56.763 56.287 -0.038 0.000 1.001 93 K CB 0.541 33.014 32.500 -0.045 0.000 0.795 93 K HN 0.044 nan 8.250 nan 0.000 0.495 94 E N 0.466 120.650 120.200 -0.028 0.000 3.786 94 E HA 0.093 4.442 4.350 -0.002 0.000 0.215 94 E C -2.231 174.388 176.600 0.031 0.000 1.188 94 E CA -1.447 54.954 56.400 0.001 0.000 1.248 94 E CB 1.109 30.803 29.700 -0.010 0.000 1.260 94 E HN 0.090 nan 8.360 nan 0.000 0.426 95 P HA -0.154 nan 4.420 nan 0.000 0.217 95 P C 1.394 178.723 177.300 0.048 0.000 1.151 95 P CA 0.919 64.041 63.100 0.038 0.000 0.828 95 P CB 0.702 32.419 31.700 0.029 0.000 0.788 96 E N -0.281 119.945 120.200 0.044 0.000 2.051 96 E HA -0.185 4.164 4.350 -0.002 0.000 0.192 96 E C 2.062 178.709 176.600 0.078 0.000 0.991 96 E CA 0.767 57.195 56.400 0.045 0.000 0.799 96 E CB -0.450 29.272 29.700 0.037 0.000 0.748 96 E HN -0.011 nan 8.360 nan 0.000 0.449 97 L N 0.917 122.213 121.223 0.122 0.000 2.012 97 L HA -0.146 4.193 4.340 -0.002 0.000 0.210 97 L C 2.311 179.352 176.870 0.286 0.000 1.073 97 L CA 2.302 57.285 54.840 0.238 0.000 0.748 97 L CB -0.760 41.438 42.059 0.232 0.000 0.891 97 L HN 0.190 nan 8.230 nan 0.000 0.431 98 A N -0.625 122.311 122.820 0.192 0.000 1.877 98 A HA -0.262 4.057 4.320 -0.002 0.000 0.216 98 A C 2.530 180.156 177.584 0.069 0.000 1.186 98 A CA 1.893 54.005 52.037 0.126 0.000 0.620 98 A CB -0.669 18.387 19.000 0.093 0.000 0.822 98 A HN 0.486 nan 8.150 nan 0.000 0.443 99 R N -0.492 120.042 120.500 0.055 0.000 2.083 99 R HA -0.171 4.168 4.340 -0.002 0.000 0.237 99 R C 1.412 177.707 176.300 -0.009 0.000 1.137 99 R CA 1.841 57.953 56.100 0.021 0.000 0.951 99 R CB -0.319 29.990 30.300 0.015 0.000 0.851 99 R HN 0.433 nan 8.270 nan 0.000 0.434 100 D N -0.626 119.754 120.400 -0.033 0.000 2.218 100 D HA -0.144 4.495 4.640 -0.002 0.000 0.204 100 D C 0.689 176.782 176.300 -0.344 0.000 0.976 100 D CA 1.108 54.991 54.000 -0.196 0.000 0.853 100 D CB 0.027 40.665 40.800 -0.269 0.000 0.939 100 D HN 0.228 nan 8.370 nan 0.000 0.481 101 F N -0.478 119.498 119.950 0.043 0.000 2.639 101 F HA 0.307 4.833 4.527 -0.002 0.000 0.300 101 F C 1.625 177.414 175.800 -0.019 0.000 1.109 101 F CA -0.156 57.881 58.000 0.062 0.000 1.335 101 F CB 0.317 39.385 39.000 0.113 0.000 1.014 101 F HN -0.088 nan 8.300 nan 0.000 0.537 102 G N 1.368 110.206 108.800 0.062 0.000 2.283 102 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.280 102 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.280 102 G C 0.299 175.201 174.900 0.003 0.000 1.029 102 G CA -0.268 44.848 45.100 0.026 0.000 0.840 102 G HN 0.159 nan 8.290 nan 0.000 0.505 103 I N -0.154 120.387 120.570 -0.048 0.000 2.683 103 I HA 0.064 4.233 4.170 -0.002 0.000 0.286 103 I C 1.175 177.283 176.117 -0.016 0.000 1.175 103 I CA 0.914 62.156 61.300 -0.097 0.000 1.429 103 I CB 0.733 38.623 38.000 -0.183 0.000 1.371 103 I HN 0.453 nan 8.210 nan 0.000 0.569 104 Q N 2.930 122.732 119.800 0.004 0.000 2.546 104 Q HA 0.136 4.475 4.340 -0.002 0.000 0.203 104 Q C 0.297 176.335 176.000 0.064 0.000 0.740 104 Q CA -0.070 55.757 55.803 0.039 0.000 0.879 104 Q CB 0.308 29.067 28.738 0.034 0.000 1.265 104 Q HN 0.643 nan 8.270 nan 0.000 0.585 105 S N 1.814 117.545 115.700 0.051 0.000 2.562 105 S HA 0.178 4.647 4.470 -0.002 0.000 0.281 105 S C -0.125 174.507 174.600 0.055 0.000 1.333 105 S CA 0.263 58.502 58.200 0.064 0.000 1.052 105 S CB 0.406 63.638 63.200 0.054 0.000 0.884 105 S HN 0.166 nan 8.310 nan 0.000 0.506 106 I N 5.212 125.819 120.570 0.063 0.000 2.418 106 I HA 0.360 4.529 4.170 -0.002 0.000 0.287 106 I C -2.066 174.056 176.117 0.008 0.000 1.008 106 I CA -2.554 58.746 61.300 -0.001 0.000 1.104 106 I CB 1.467 39.395 38.000 -0.120 0.000 1.264 106 I HN 0.397 nan 8.210 nan 0.000 0.438 107 P HA 0.298 nan 4.420 nan 0.000 0.276 107 P C -0.556 176.774 177.300 0.050 0.000 1.244 107 P CA -0.187 62.933 63.100 0.033 0.000 0.801 107 P CB 1.319 33.040 31.700 0.036 0.000 1.006 108 T N 2.072 116.668 114.554 0.072 0.000 2.792 108 T HA 0.557 4.906 4.350 -0.002 0.000 0.280 108 T C 0.073 174.836 174.700 0.105 0.000 0.990 108 T CA -0.276 61.866 62.100 0.070 0.000 0.960 108 T CB 0.258 69.122 68.868 -0.006 0.000 0.939 108 T HN 0.210 nan 8.240 nan 0.000 0.439 109 I N 2.636 123.247 120.570 0.068 0.000 2.406 109 I HA 0.455 4.624 4.170 -0.002 0.000 0.290 109 I C -0.912 175.181 176.117 -0.040 0.000 0.999 109 I CA -0.840 60.418 61.300 -0.069 0.000 1.124 109 I CB 1.484 39.356 38.000 -0.213 0.000 1.289 109 I HN 0.440 nan 8.210 nan 0.000 0.441 110 W N 5.755 126.852 121.300 -0.338 0.000 2.469 110 W HA 0.476 5.134 4.660 -0.002 0.000 0.320 110 W C -0.830 175.346 176.519 -0.572 0.000 1.086 110 W CA -1.080 56.070 57.345 -0.325 0.000 1.211 110 W CB 0.813 30.196 29.460 -0.128 0.000 1.298 110 W HN 0.177 nan 8.180 nan 0.000 0.525 111 F N 2.805 122.772 119.950 0.030 0.000 2.347 111 F HA 0.393 4.919 4.527 -0.002 0.000 0.366 111 F C 0.036 175.781 175.800 -0.091 0.000 1.107 111 F CA -1.023 56.954 58.000 -0.038 0.000 1.058 111 F CB 0.849 39.784 39.000 -0.109 0.000 1.236 111 F HN -0.246 nan 8.300 nan 0.000 0.456 112 V N 6.108 126.053 119.914 0.051 0.000 2.294 112 V HA 0.344 4.463 4.120 -0.002 0.000 0.272 112 V C -2.015 173.984 176.094 -0.159 0.000 1.027 112 V CA -1.744 60.497 62.300 -0.098 0.000 0.823 112 V CB 0.899 32.627 31.823 -0.158 0.000 1.030 112 V HN 0.457 nan 8.190 nan 0.000 0.457 113 P HA 0.264 nan 4.420 nan 0.000 0.278 113 P C 0.842 178.147 177.300 0.008 0.000 1.258 113 P CA -0.519 62.569 63.100 -0.020 0.000 0.811 113 P CB 1.076 32.786 31.700 0.016 0.000 1.063 114 M N -0.466 119.200 119.600 0.111 0.000 2.202 114 M HA -0.060 4.419 4.480 -0.002 0.000 0.262 114 M C 0.754 177.197 176.300 0.238 0.000 1.063 114 M CA 1.961 57.411 55.300 0.250 0.000 1.097 114 M CB -0.953 31.766 32.600 0.199 0.000 1.382 114 M HN 0.362 nan 8.290 nan 0.000 0.413 115 K N -0.370 120.126 120.400 0.161 0.000 2.498 115 K HA 0.584 4.903 4.320 -0.002 0.000 0.254 115 K C -0.216 176.458 176.600 0.123 0.000 0.933 115 K CA -0.224 56.156 56.287 0.156 0.000 0.806 115 K CB 2.619 35.188 32.500 0.115 0.000 1.301 115 K HN 0.230 nan 8.250 nan 0.000 0.432 116 G N 1.427 110.315 108.800 0.146 0.000 2.555 116 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.686 116 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.686 116 G C -1.248 173.687 174.900 0.058 0.000 1.275 116 G CA -0.963 44.188 45.100 0.085 0.000 0.871 116 G HN 0.417 nan 8.290 nan 0.000 0.603 117 E N 0.652 120.810 120.200 -0.071 0.000 2.354 117 E HA 0.372 4.721 4.350 -0.002 0.000 0.269 117 E C -1.919 174.447 176.600 -0.390 0.000 1.036 117 E CA -1.172 55.047 56.400 -0.301 0.000 0.876 117 E CB 0.567 30.105 29.700 -0.270 0.000 1.009 117 E HN 0.280 nan 8.360 nan 0.000 0.416 118 P HA -0.025 nan 4.420 nan 0.000 0.266 118 P C -0.509 176.521 177.300 -0.450 0.000 1.195 118 P CA 0.285 63.021 63.100 -0.606 0.000 0.768 118 P CB 0.412 31.457 31.700 -1.091 0.000 0.838 119 Q N 1.717 121.369 119.800 -0.247 0.000 2.257 119 Q HA 0.447 4.786 4.340 -0.002 0.000 0.255 119 Q C -1.361 174.560 176.000 -0.131 0.000 0.920 119 Q CA -0.661 55.042 55.803 -0.167 0.000 0.927 119 Q CB 0.766 29.450 28.738 -0.089 0.000 1.229 119 Q HN 0.165 nan 8.270 nan 0.000 0.433 120 V N 5.012 124.833 119.914 -0.155 0.000 2.448 120 V HA 0.362 4.481 4.120 -0.002 0.000 0.295 120 V C -0.366 175.719 176.094 -0.015 0.000 1.025 120 V CA -0.876 61.377 62.300 -0.078 0.000 0.859 120 V CB 1.592 33.335 31.823 -0.133 0.000 0.988 120 V HN 0.805 nan 8.190 nan 0.000 0.431 121 N N 4.872 123.596 118.700 0.041 0.000 2.392 121 N HA 0.525 5.264 4.740 -0.002 0.000 0.283 121 N C -1.145 174.407 175.510 0.070 0.000 1.003 121 N CA -0.599 52.479 53.050 0.047 0.000 0.892 121 N CB 1.663 40.200 38.487 0.084 0.000 1.193 121 N HN 0.559 nan 8.380 nan 0.000 0.487 122 M N 2.529 122.166 119.600 0.061 0.000 2.113 122 M HA 0.417 4.896 4.480 -0.002 0.000 0.352 122 M C 0.567 176.907 176.300 0.068 0.000 1.170 122 M CA 0.130 55.466 55.300 0.061 0.000 1.053 122 M CB 1.471 34.100 32.600 0.048 0.000 1.601 122 M HN 0.786 nan 8.290 nan 0.000 0.459 123 G N 1.711 110.551 108.800 0.067 0.000 2.525 123 G HA2 0.248 4.207 3.960 -0.002 0.000 0.685 123 G HA3 0.248 4.207 3.960 -0.002 0.000 0.685 123 G C -1.141 173.804 174.900 0.076 0.000 1.290 123 G CA -0.694 44.447 45.100 0.069 0.000 0.915 123 G HN 1.009 nan 8.290 nan 0.000 0.548 124 A N -0.636 122.225 122.820 0.070 0.000 2.332 124 A HA 0.824 5.143 4.320 -0.002 0.000 0.258 124 A C 0.316 177.956 177.584 0.093 0.000 1.087 124 A CA 0.186 52.265 52.037 0.070 0.000 0.802 124 A CB 0.460 19.492 19.000 0.053 0.000 1.042 124 A HN 1.443 nan 8.150 nan 0.000 0.489 125 L N 0.797 122.082 121.223 0.102 0.000 2.409 125 L HA 0.446 4.784 4.340 -0.002 0.000 0.262 125 L C 0.556 177.481 176.870 0.092 0.000 0.992 125 L CA -0.753 54.163 54.840 0.127 0.000 0.817 125 L CB 2.421 44.608 42.059 0.212 0.000 1.350 125 L HN 0.898 nan 8.230 nan 0.000 0.411 126 S N 0.119 115.863 115.700 0.074 0.000 2.614 126 S HA 0.163 4.632 4.470 -0.002 0.000 0.265 126 S C 0.861 175.495 174.600 0.056 0.000 1.303 126 S CA -0.438 57.792 58.200 0.051 0.000 1.000 126 S CB 1.422 64.641 63.200 0.031 0.000 0.935 126 S HN 0.759 nan 8.310 nan 0.000 0.551 127 K N 0.397 120.824 120.400 0.045 0.000 2.063 127 K HA -0.163 4.156 4.320 -0.002 0.000 0.208 127 K C 1.695 178.321 176.600 0.043 0.000 1.048 127 K CA 1.649 57.966 56.287 0.051 0.000 0.928 127 K CB -0.166 32.360 32.500 0.043 0.000 0.713 127 K HN 0.629 nan 8.250 nan 0.000 0.442 128 E N 0.675 120.887 120.200 0.020 0.000 2.152 128 E HA -0.158 4.191 4.350 -0.002 0.000 0.192 128 E C 2.058 178.630 176.600 -0.047 0.000 0.983 128 E CA 1.074 57.471 56.400 -0.005 0.000 0.818 128 E CB 0.009 29.701 29.700 -0.014 0.000 0.758 128 E HN 0.480 nan 8.360 nan 0.000 0.467 129 Q N 0.160 119.938 119.800 -0.037 0.000 2.079 129 Q HA -0.055 4.284 4.340 -0.002 0.000 0.200 129 Q C 2.447 178.404 176.000 -0.073 0.000 0.974 129 Q CA 0.849 56.595 55.803 -0.096 0.000 0.840 129 Q CB -0.076 28.663 28.738 0.002 0.000 0.898 129 Q HN 0.231 nan 8.270 nan 0.000 0.430 130 L N 0.613 121.886 121.223 0.082 0.000 2.017 130 L HA -0.229 4.110 4.340 -0.002 0.000 0.208 130 L C 2.331 179.225 176.870 0.040 0.000 1.073 130 L CA 1.365 56.312 54.840 0.180 0.000 0.745 130 L CB -0.292 41.880 42.059 0.189 0.000 0.894 130 L HN 0.126 nan 8.230 nan 0.000 0.432 131 K N -0.222 120.182 120.400 0.006 0.000 2.103 131 K HA -0.143 4.176 4.320 -0.002 0.000 0.207 131 K C 2.108 178.657 176.600 -0.085 0.000 1.048 131 K CA 1.235 57.518 56.287 -0.007 0.000 0.930 131 K CB -0.509 32.043 32.500 0.086 0.000 0.716 131 K HN 0.424 nan 8.250 nan 0.000 0.444 132 G N 0.267 108.966 108.800 -0.168 0.000 2.446 132 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.217 132 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.217 132 G C 1.271 175.963 174.900 -0.346 0.000 1.168 132 G CA 0.959 45.891 45.100 -0.280 0.000 0.771 132 G HN 0.315 nan 8.290 nan 0.000 0.551 133 Y N 0.310 120.404 120.300 -0.343 0.000 2.242 133 Y HA 0.052 4.601 4.550 -0.002 0.000 0.291 133 Y C 2.781 178.406 175.900 -0.459 0.000 1.137 133 Y CA 0.358 58.084 58.100 -0.622 0.000 1.181 133 Y CB -0.062 37.494 38.460 -1.506 0.000 0.989 133 Y HN 0.115 nan 8.280 nan 0.000 0.527 134 I N -0.070 120.393 120.570 -0.178 0.000 2.226 134 I HA -0.311 3.858 4.170 -0.002 0.000 0.245 134 I C 1.707 177.738 176.117 -0.143 0.000 1.100 134 I CA 1.335 62.524 61.300 -0.184 0.000 1.374 134 I CB -0.313 37.413 38.000 -0.458 0.000 1.057 134 I HN 0.241 nan 8.210 nan 0.000 0.413 135 D N 0.861 121.201 120.400 -0.100 0.000 2.084 135 D HA -0.128 4.511 4.640 -0.002 0.000 0.196 135 D C 2.224 178.507 176.300 -0.029 0.000 0.985 135 D CA 1.142 55.132 54.000 -0.016 0.000 0.826 135 D CB -0.179 40.629 40.800 0.012 0.000 0.978 135 D HN 0.177 nan 8.370 nan 0.000 0.456 136 K N 0.414 120.778 120.400 -0.060 0.000 2.076 136 K HA 0.028 4.346 4.320 -0.002 0.000 0.204 136 K C 2.215 178.797 176.600 -0.029 0.000 1.051 136 K CA 0.413 56.673 56.287 -0.045 0.000 0.949 136 K CB -0.304 32.156 32.500 -0.065 0.000 0.726 136 K HN 0.106 nan 8.250 nan 0.000 0.443 137 V N 0.776 120.666 119.914 -0.039 0.000 2.492 137 V HA -0.089 4.029 4.120 -0.002 0.000 0.241 137 V C 2.209 178.303 176.094 0.001 0.000 1.041 137 V CA 0.736 63.023 62.300 -0.021 0.000 1.057 137 V CB -0.265 31.532 31.823 -0.043 0.000 0.711 137 V HN 0.009 nan 8.190 nan 0.000 0.468 138 L N -0.420 120.805 121.223 0.003 0.000 2.072 138 L HA 0.062 4.401 4.340 -0.002 0.000 0.205 138 L C 1.897 178.778 176.870 0.018 0.000 1.079 138 L CA 1.904 56.756 54.840 0.020 0.000 0.752 138 L CB -0.512 41.557 42.059 0.017 0.000 0.906 138 L HN 0.222 nan 8.230 nan 0.000 0.436 139 L N -1.223 120.007 121.223 0.011 0.000 2.693 139 L HA 0.139 4.478 4.340 -0.002 0.000 0.235 139 L C 0.256 177.142 176.870 0.026 0.000 1.127 139 L CA -0.129 54.729 54.840 0.030 0.000 0.914 139 L CB -0.049 42.042 42.059 0.054 0.000 1.193 139 L HN 0.161 nan 8.230 nan 0.000 0.502 140 K N 1.232 121.642 120.400 0.016 0.000 3.257 140 K HA -0.174 4.144 4.320 -0.002 0.000 0.270 140 K C -0.179 176.427 176.600 0.011 0.000 0.984 140 K CA 0.260 56.555 56.287 0.013 0.000 0.739 140 K CB -1.085 31.427 32.500 0.019 0.000 1.351 140 K HN 0.391 nan 8.250 nan 0.000 0.463 141 Q N 0.000 119.804 119.800 0.007 0.000 2.315 141 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 141 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 141 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481