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 3hyp_1_B DATA FIRST_RESID 23 DATA SEQUENCE GTIHLTRAEF LKKIADYENH SKEWKYLGDK PAIVDFYADW CGPCKMVAPI DATA SEQUENCE LEELSKEYAG KIYIYKVNVD KEPELARDFG IQGIPTIWFV 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 3.966 3.960 0.010 0.000 0.244 23 G C 0.000 174.918 174.900 0.030 0.000 0.946 23 G CA 0.000 45.117 45.100 0.029 0.000 0.502 24 T N -0.835 113.744 114.554 0.042 0.000 2.889 24 T HA 0.656 5.011 4.350 0.010 0.000 0.291 24 T C 0.218 174.953 174.700 0.059 0.000 0.995 24 T CA -0.380 61.732 62.100 0.019 0.000 1.092 24 T CB 0.887 69.746 68.868 -0.015 0.000 0.954 24 T HN 0.527 nan 8.240 nan 0.000 0.506 25 I N 3.254 123.831 120.570 0.010 0.000 2.353 25 I HA 0.289 4.464 4.170 0.010 0.000 0.293 25 I C 0.795 176.918 176.117 0.010 0.000 0.992 25 I CA -0.966 60.365 61.300 0.053 0.000 1.268 25 I CB 0.798 38.811 38.000 0.022 0.000 1.387 25 I HN 0.595 nan 8.210 nan 0.000 0.478 26 H N 5.747 124.827 119.070 0.018 0.000 2.487 26 H HA 0.435 4.997 4.556 0.009 0.000 0.333 26 H C -0.958 174.392 175.328 0.038 0.000 1.114 26 H CA -0.701 55.363 56.048 0.027 0.000 1.310 26 H CB 2.500 32.276 29.762 0.024 0.000 1.462 26 H HN 0.241 nan 8.280 nan 0.000 0.516 27 L N 2.724 124.024 121.223 0.128 0.000 2.356 27 L HA 0.173 4.519 4.340 0.010 0.000 0.277 27 L C 0.249 177.201 176.870 0.137 0.000 0.996 27 L CA -0.490 54.423 54.840 0.121 0.000 0.822 27 L CB 1.729 43.860 42.059 0.121 0.000 1.256 27 L HN 0.698 nan 8.230 nan 0.000 0.413 28 T N 0.182 114.814 114.554 0.130 0.000 2.918 28 T HA 0.323 4.679 4.350 0.010 0.000 0.283 28 T C 1.185 175.980 174.700 0.159 0.000 1.001 28 T CA -0.604 61.567 62.100 0.117 0.000 1.041 28 T CB 1.155 70.078 68.868 0.091 0.000 1.028 28 T HN 0.646 nan 8.240 nan 0.000 0.511 29 R N 0.613 121.186 120.500 0.120 0.000 2.117 29 R HA -0.143 4.203 4.340 0.010 0.000 0.243 29 R C 2.374 178.788 176.300 0.190 0.000 1.143 29 R CA 1.580 57.762 56.100 0.137 0.000 0.968 29 R CB -0.967 29.371 30.300 0.064 0.000 0.863 29 R HN 0.837 nan 8.270 nan 0.000 0.444 30 A N 1.108 124.006 122.820 0.131 0.000 1.865 30 A HA -0.214 4.112 4.320 0.010 0.000 0.217 30 A C 1.928 179.593 177.584 0.134 0.000 1.191 30 A CA 1.801 53.905 52.037 0.113 0.000 0.623 30 A CB -0.555 18.490 19.000 0.075 0.000 0.826 30 A HN 0.524 nan 8.150 nan 0.000 0.444 31 E N -1.406 118.871 120.200 0.130 0.000 2.118 31 E HA -0.185 4.171 4.350 0.010 0.000 0.195 31 E C 1.707 178.390 176.600 0.139 0.000 0.992 31 E CA 1.214 57.679 56.400 0.109 0.000 0.804 31 E CB -0.305 29.448 29.700 0.089 0.000 0.741 31 E HN 0.692 nan 8.360 nan 0.000 0.458 32 F N 1.279 121.265 119.950 0.061 0.000 2.120 32 F HA -0.234 4.299 4.527 0.009 0.000 0.300 32 F C 1.821 177.679 175.800 0.098 0.000 1.095 32 F CA 1.255 59.300 58.000 0.075 0.000 1.249 32 F CB 0.058 39.115 39.000 0.095 0.000 0.995 32 F HN -0.043 nan 8.300 nan 0.000 0.480 33 L N -0.281 121.180 121.223 0.397 0.000 2.201 33 L HA -0.197 4.149 4.340 0.010 0.000 0.212 33 L C 2.170 179.114 176.870 0.123 0.000 1.105 33 L CA 1.441 56.448 54.840 0.277 0.000 0.775 33 L CB -0.625 41.540 42.059 0.177 0.000 0.913 33 L HN 0.154 nan 8.230 nan 0.000 0.440 34 K N -0.288 120.158 120.400 0.077 0.000 2.242 34 K HA -0.005 4.321 4.320 0.010 0.000 0.200 34 K C 1.958 178.550 176.600 -0.013 0.000 1.050 34 K CA 0.544 56.849 56.287 0.031 0.000 0.981 34 K CB 0.314 32.833 32.500 0.031 0.000 0.795 34 K HN 0.173 nan 8.250 nan 0.000 0.477 35 K N -0.237 120.132 120.400 -0.052 0.000 2.313 35 K HA 0.136 4.462 4.320 0.010 0.000 0.197 35 K C 1.531 178.021 176.600 -0.182 0.000 1.061 35 K CA 0.327 56.556 56.287 -0.096 0.000 0.980 35 K CB 0.512 32.961 32.500 -0.085 0.000 0.888 35 K HN -0.032 nan 8.250 nan 0.000 0.502 36 I N 0.320 120.689 120.570 -0.336 0.000 3.098 36 I HA 0.180 4.356 4.170 0.010 0.000 0.241 36 I C 0.341 176.305 176.117 -0.255 0.000 1.081 36 I CA 0.270 61.284 61.300 -0.476 0.000 1.487 36 I CB -0.193 37.088 38.000 -1.198 0.000 1.366 36 I HN -0.150 nan 8.210 nan 0.000 0.463 37 A N 0.730 123.461 122.820 -0.148 0.000 2.512 37 A HA 0.363 4.689 4.320 0.010 0.000 0.294 37 A C -1.356 176.418 177.584 0.316 0.000 1.054 37 A CA -0.505 51.612 52.037 0.133 0.000 0.756 37 A CB 0.893 20.023 19.000 0.217 0.000 1.293 37 A HN 0.167 nan 8.150 nan 0.000 0.395 38 D N 2.271 122.785 120.400 0.191 0.000 2.470 38 D HA 0.275 4.921 4.640 0.010 0.000 0.226 38 D C 0.634 177.009 176.300 0.125 0.000 1.196 38 D CA 0.180 54.265 54.000 0.141 0.000 0.979 38 D CB -0.037 40.815 40.800 0.088 0.000 1.059 38 D HN 0.531 nan 8.370 nan 0.000 0.515 39 Y N 1.080 121.449 120.300 0.116 0.000 2.497 39 Y HA 0.339 4.895 4.550 0.010 0.000 0.265 39 Y C 0.473 176.358 175.900 -0.025 0.000 1.111 39 Y CA -0.515 57.627 58.100 0.069 0.000 1.288 39 Y CB -0.364 38.163 38.460 0.111 0.000 1.082 39 Y HN -0.014 nan 8.280 nan 0.000 0.536 40 E N 2.483 122.337 120.200 -0.576 0.000 2.442 40 E HA -0.104 4.251 4.350 0.010 0.000 0.262 40 E C -0.632 175.746 176.600 -0.371 0.000 1.004 40 E CA 0.084 56.171 56.400 -0.521 0.000 0.928 40 E CB 0.453 29.680 29.700 -0.788 0.000 0.937 40 E HN 0.306 nan 8.360 nan 0.000 0.446 41 N N 2.756 121.319 118.700 -0.228 0.000 2.968 41 N HA -0.011 4.735 4.740 0.010 0.000 0.271 41 N C -0.987 174.447 175.510 -0.127 0.000 1.174 41 N CA -0.059 52.923 53.050 -0.114 0.000 1.096 41 N CB -0.484 37.984 38.487 -0.033 0.000 1.403 41 N HN 0.310 nan 8.380 nan 0.000 0.522 42 H N 0.103 119.169 119.070 -0.007 0.000 2.928 42 H HA 0.066 4.628 4.556 0.011 0.000 0.338 42 H C 0.502 175.835 175.328 0.008 0.000 1.047 42 H CA 0.265 56.309 56.048 -0.006 0.000 1.435 42 H CB 0.631 30.385 29.762 -0.013 0.000 1.428 42 H HN 0.298 nan 8.280 nan 0.000 0.590 43 S N 2.973 118.758 115.700 0.141 0.000 2.593 43 S HA -0.082 4.394 4.470 0.010 0.000 0.300 43 S C 0.508 175.165 174.600 0.095 0.000 1.267 43 S CA 0.020 58.276 58.200 0.093 0.000 1.065 43 S CB 0.200 63.448 63.200 0.080 0.000 0.807 43 S HN 0.483 nan 8.310 nan 0.000 0.499 44 K N 2.443 122.893 120.400 0.083 0.000 2.368 44 K HA 0.074 4.400 4.320 0.010 0.000 0.282 44 K C 0.167 176.827 176.600 0.101 0.000 1.035 44 K CA -0.030 56.304 56.287 0.078 0.000 0.973 44 K CB 0.421 32.960 32.500 0.065 0.000 0.957 44 K HN 0.593 nan 8.250 nan 0.000 0.474 45 E N 2.694 122.947 120.200 0.088 0.000 2.366 45 E HA -0.024 4.332 4.350 0.010 0.000 0.266 45 E C -0.617 176.079 176.600 0.160 0.000 1.051 45 E CA -0.467 56.006 56.400 0.122 0.000 0.884 45 E CB 0.599 30.351 29.700 0.088 0.000 1.006 45 E HN 0.546 nan 8.360 nan 0.000 0.417 46 W N 4.132 125.463 121.300 0.052 0.000 2.397 46 W HA 0.037 4.700 4.660 0.004 0.000 0.327 46 W C -0.626 175.936 176.519 0.072 0.000 1.421 46 W CA 0.286 57.672 57.345 0.067 0.000 1.288 46 W CB 0.297 29.782 29.460 0.040 0.000 1.312 46 W HN 0.381 nan 8.180 nan 0.000 0.559 47 K N 7.312 127.286 120.400 -0.709 0.000 2.640 47 K HA 0.092 4.418 4.320 0.010 0.000 0.245 47 K C -1.457 174.749 176.600 -0.658 0.000 0.962 47 K CA -0.712 55.266 56.287 -0.516 0.000 0.896 47 K CB 0.731 33.094 32.500 -0.229 0.000 1.147 47 K HN 0.364 nan 8.250 nan 0.000 0.445 48 Y N 4.993 124.922 120.300 -0.618 0.000 2.442 48 Y HA 0.109 4.663 4.550 0.007 0.000 0.330 48 Y C 0.142 175.937 175.900 -0.176 0.000 1.129 48 Y CA 0.133 58.028 58.100 -0.342 0.000 1.365 48 Y CB 0.660 39.120 38.460 0.000 0.000 1.233 48 Y HN 0.669 nan 8.280 nan 0.000 0.529 49 L N 5.251 126.059 121.223 -0.691 0.000 2.664 49 L HA 0.340 4.686 4.340 0.010 0.000 0.233 49 L C 1.359 177.843 176.870 -0.644 0.000 1.113 49 L CA 0.099 54.622 54.840 -0.527 0.000 0.896 49 L CB -0.274 41.586 42.059 -0.331 0.000 1.163 49 L HN 0.796 nan 8.230 nan 0.000 0.497 50 G N 0.568 108.602 108.800 -1.277 0.000 2.527 50 G HA2 0.129 4.095 3.960 0.010 0.000 0.248 50 G HA3 0.129 4.095 3.960 0.010 0.000 0.248 50 G C 0.158 174.930 174.900 -0.213 0.000 1.231 50 G CA -0.070 44.636 45.100 -0.657 0.000 0.838 50 G HN 0.377 nan 8.290 nan 0.000 0.570 51 D N -1.117 119.342 120.400 0.098 0.000 2.328 51 D HA 0.112 4.758 4.640 0.010 0.000 0.221 51 D C 0.549 177.013 176.300 0.274 0.000 1.072 51 D CA 0.344 54.445 54.000 0.168 0.000 0.850 51 D CB 0.308 41.193 40.800 0.141 0.000 0.922 51 D HN 0.321 nan 8.370 nan 0.000 0.516 52 K N -0.186 120.487 120.400 0.457 0.000 2.512 52 K HA 0.442 4.768 4.320 0.010 0.000 0.263 52 K C -2.916 173.974 176.600 0.484 0.000 0.966 52 K CA -2.304 54.185 56.287 0.337 0.000 0.851 52 K CB 2.277 34.781 32.500 0.006 0.000 1.395 52 K HN -0.211 nan 8.250 nan 0.000 0.440 53 P HA 0.056 nan 4.420 nan 0.000 0.269 53 P C -1.396 176.034 177.300 0.218 0.000 1.217 53 P CA -0.114 63.082 63.100 0.161 0.000 0.783 53 P CB 0.618 32.365 31.700 0.078 0.000 0.898 54 A N 1.792 124.697 122.820 0.142 0.000 2.572 54 A HA 0.673 4.999 4.320 0.010 0.000 0.295 54 A C -1.055 176.629 177.584 0.167 0.000 1.072 54 A CA -0.657 51.527 52.037 0.246 0.000 0.691 54 A CB 0.884 20.192 19.000 0.513 0.000 1.291 54 A HN 0.413 nan 8.150 nan 0.000 0.404 55 I N 1.005 121.661 120.570 0.143 0.000 2.385 55 I HA 0.461 4.637 4.170 0.010 0.000 0.294 55 I C -0.757 175.403 176.117 0.072 0.000 0.988 55 I CA -0.656 60.676 61.300 0.054 0.000 1.265 55 I CB 1.847 39.855 38.000 0.014 0.000 1.388 55 I HN 0.318 nan 8.210 nan 0.000 0.480 56 V N 4.702 124.613 119.914 -0.004 0.000 2.407 56 V HA 0.255 4.380 4.120 0.010 0.000 0.291 56 V C -0.782 175.137 176.094 -0.292 0.000 1.018 56 V CA -0.556 61.670 62.300 -0.122 0.000 0.842 56 V CB 1.669 33.407 31.823 -0.140 0.000 0.996 56 V HN 0.640 nan 8.190 nan 0.000 0.426 57 D N 4.150 124.359 120.400 -0.318 0.000 2.441 57 D HA 0.418 5.064 4.640 0.010 0.000 0.231 57 D C -0.807 175.343 176.300 -0.250 0.000 1.073 57 D CA -0.260 53.611 54.000 -0.215 0.000 0.850 57 D CB 0.622 41.349 40.800 -0.122 0.000 1.062 57 D HN 0.278 nan 8.370 nan 0.000 0.524 58 F N 4.585 124.441 119.950 -0.156 0.000 2.413 58 F HA 0.296 4.828 4.527 0.008 0.000 0.359 58 F C 0.034 175.797 175.800 -0.062 0.000 1.122 58 F CA -0.545 57.360 58.000 -0.157 0.000 1.160 58 F CB 0.262 39.090 39.000 -0.286 0.000 1.146 58 F HN 0.299 nan 8.300 nan 0.000 0.514 59 Y N 1.369 121.624 120.300 -0.075 0.000 2.665 59 Y HA 0.947 5.502 4.550 0.009 0.000 0.336 59 Y C -1.192 174.570 175.900 -0.231 0.000 1.085 59 Y CA -1.811 56.197 58.100 -0.153 0.000 1.096 59 Y CB 1.290 39.659 38.460 -0.153 0.000 1.301 59 Y HN 0.557 nan 8.280 nan 0.000 0.493 60 A N 0.591 123.169 122.820 -0.403 0.000 2.556 60 A HA 0.451 4.777 4.320 0.010 0.000 0.294 60 A C -0.554 176.774 177.584 -0.426 0.000 1.091 60 A CA -0.625 51.018 52.037 -0.655 0.000 0.704 60 A CB 1.145 19.472 19.000 -1.123 0.000 1.300 60 A HN 0.840 nan 8.150 nan 0.000 0.406 61 D N 0.645 120.850 120.400 -0.324 0.000 2.277 61 D HA -0.078 4.567 4.640 0.010 0.000 0.208 61 D C 1.176 177.462 176.300 -0.024 0.000 0.962 61 D CA 1.290 55.249 54.000 -0.069 0.000 0.865 61 D CB 0.042 40.860 40.800 0.030 0.000 0.939 61 D HN 0.829 nan 8.370 nan 0.000 0.510 62 W N 0.709 122.038 121.300 0.048 0.000 3.345 62 W HA 0.257 4.923 4.660 0.010 0.000 0.282 62 W C 0.193 176.738 176.519 0.043 0.000 1.302 62 W CA -0.811 56.556 57.345 0.037 0.000 1.724 62 W CB -1.147 28.326 29.460 0.022 0.000 1.104 62 W HN -0.140 nan 8.180 nan 0.000 0.694 63 C N 3.238 122.436 119.300 -0.169 0.000 2.415 63 C HA 0.580 5.045 4.460 0.010 0.000 0.369 63 C C 2.036 177.037 174.990 0.019 0.000 1.279 63 C CA 0.652 59.594 59.018 -0.126 0.000 1.886 63 C CB 0.417 27.968 27.740 -0.316 0.000 2.468 63 C HN 0.508 nan 8.230 nan 0.000 0.553 64 G N 6.142 114.989 108.800 0.079 0.000 2.505 64 G HA2 -0.020 3.946 3.960 0.010 0.000 0.214 64 G HA3 -0.020 3.946 3.960 0.010 0.000 0.214 64 G C -0.733 174.189 174.900 0.037 0.000 1.237 64 G CA 0.962 46.102 45.100 0.068 0.000 0.802 64 G HN 0.636 nan 8.290 nan 0.000 0.549 65 P HA -0.059 nan 4.420 nan 0.000 0.216 65 P C 1.867 179.171 177.300 0.006 0.000 1.150 65 P CA 1.147 64.262 63.100 0.025 0.000 0.837 65 P CB -0.259 31.461 31.700 0.034 0.000 0.786 66 C N -0.606 118.690 119.300 -0.006 0.000 2.398 66 C HA -0.168 4.297 4.460 0.010 0.000 0.282 66 C C 2.470 177.429 174.990 -0.052 0.000 1.275 66 C CA 1.008 60.007 59.018 -0.031 0.000 1.797 66 C CB -1.608 26.119 27.740 -0.022 0.000 1.991 66 C HN 0.297 nan 8.230 nan 0.000 0.505 67 K N 0.002 120.386 120.400 -0.027 0.000 2.076 67 K HA 0.111 4.436 4.320 0.010 0.000 0.204 67 K C 1.991 178.577 176.600 -0.023 0.000 1.051 67 K CA 0.980 57.251 56.287 -0.028 0.000 0.949 67 K CB -0.133 32.365 32.500 -0.004 0.000 0.726 67 K HN 0.438 nan 8.250 nan 0.000 0.443 68 M N 0.370 119.965 119.600 -0.008 0.000 2.619 68 M HA -0.061 4.424 4.480 0.010 0.000 0.251 68 M C 1.248 177.544 176.300 -0.007 0.000 1.106 68 M CA 0.758 56.056 55.300 -0.003 0.000 1.086 68 M CB 0.432 33.037 32.600 0.008 0.000 1.465 68 M HN -0.018 nan 8.290 nan 0.000 0.506 69 V N -0.725 119.178 119.914 -0.019 0.000 2.922 69 V HA 0.065 4.191 4.120 0.010 0.000 0.242 69 V C 2.443 178.510 176.094 -0.046 0.000 1.094 69 V CA 1.140 63.428 62.300 -0.019 0.000 1.106 69 V CB -0.306 31.510 31.823 -0.012 0.000 0.799 69 V HN 0.422 nan 8.190 nan 0.000 0.474 70 A N 1.789 124.560 122.820 -0.082 0.000 1.903 70 A HA -0.179 4.147 4.320 0.010 0.000 0.219 70 A C 0.680 178.218 177.584 -0.077 0.000 1.191 70 A CA 2.515 54.481 52.037 -0.119 0.000 0.638 70 A CB -1.935 16.969 19.000 -0.160 0.000 0.823 70 A HN 0.569 nan 8.150 nan 0.000 0.451 71 P HA -0.129 nan 4.420 nan 0.000 0.215 71 P C 1.629 178.919 177.300 -0.017 0.000 1.157 71 P CA 1.116 64.197 63.100 -0.031 0.000 0.863 71 P CB -0.261 31.426 31.700 -0.021 0.000 0.787 72 I N -0.757 119.807 120.570 -0.009 0.000 2.248 72 I HA -0.248 3.927 4.170 0.010 0.000 0.248 72 I C 2.667 178.792 176.117 0.013 0.000 1.107 72 I CA 1.336 62.641 61.300 0.008 0.000 1.373 72 I CB -0.601 37.409 38.000 0.016 0.000 1.055 72 I HN -0.105 nan 8.210 nan 0.000 0.418 73 L N 0.057 121.276 121.223 -0.006 0.000 2.005 73 L HA -0.179 4.166 4.340 0.010 0.000 0.207 73 L C 2.689 179.553 176.870 -0.009 0.000 1.072 73 L CA 1.183 56.017 54.840 -0.009 0.000 0.744 73 L CB -0.655 41.378 42.059 -0.044 0.000 0.895 73 L HN 0.188 nan 8.230 nan 0.000 0.433 74 E N 0.322 120.506 120.200 -0.027 0.000 2.147 74 E HA -0.285 4.071 4.350 0.010 0.000 0.199 74 E C 1.992 178.592 176.600 0.000 0.000 1.005 74 E CA 1.499 57.886 56.400 -0.021 0.000 0.810 74 E CB -0.191 29.491 29.700 -0.030 0.000 0.736 74 E HN 0.572 nan 8.360 nan 0.000 0.460 75 E N 0.290 120.496 120.200 0.010 0.000 2.047 75 E HA -0.080 4.275 4.350 0.010 0.000 0.191 75 E C 2.319 178.951 176.600 0.053 0.000 0.987 75 E CA 0.544 56.957 56.400 0.023 0.000 0.799 75 E CB -0.090 29.622 29.700 0.021 0.000 0.752 75 E HN 0.178 nan 8.360 nan 0.000 0.449 76 L N 1.045 122.316 121.223 0.079 0.000 2.191 76 L HA -0.147 4.199 4.340 0.010 0.000 0.212 76 L C 2.584 179.552 176.870 0.164 0.000 1.103 76 L CA 1.027 55.965 54.840 0.163 0.000 0.769 76 L CB -0.394 41.748 42.059 0.137 0.000 0.908 76 L HN 0.191 nan 8.230 nan 0.000 0.438 77 S N -0.905 114.839 115.700 0.074 0.000 2.481 77 S HA -0.088 4.388 4.470 0.010 0.000 0.231 77 S C 1.920 176.547 174.600 0.044 0.000 0.996 77 S CA 0.490 58.716 58.200 0.045 0.000 0.942 77 S CB 0.062 63.262 63.200 0.001 0.000 0.768 77 S HN 0.256 nan 8.310 nan 0.000 0.520 78 K N 1.480 121.904 120.400 0.040 0.000 2.121 78 K HA 0.215 4.541 4.320 0.010 0.000 0.203 78 K C 2.130 178.732 176.600 0.003 0.000 1.041 78 K CA 1.070 57.365 56.287 0.014 0.000 0.969 78 K CB -1.078 31.423 32.500 0.001 0.000 0.799 78 K HN 0.595 nan 8.250 nan 0.000 0.456 79 E N -0.055 120.148 120.200 0.005 0.000 2.171 79 E HA -0.199 4.157 4.350 0.010 0.000 0.197 79 E C 0.341 176.808 176.600 -0.223 0.000 0.997 79 E CA 1.338 57.678 56.400 -0.101 0.000 0.810 79 E CB 0.068 29.713 29.700 -0.093 0.000 0.738 79 E HN 0.342 nan 8.360 nan 0.000 0.467 80 Y N -0.633 119.651 120.300 -0.026 0.000 2.660 80 Y HA 0.405 4.960 4.550 0.008 0.000 0.254 80 Y C 0.388 176.253 175.900 -0.058 0.000 1.176 80 Y CA -0.311 57.768 58.100 -0.035 0.000 1.195 80 Y CB 0.604 39.050 38.460 -0.024 0.000 1.190 80 Y HN 0.018 nan 8.280 nan 0.000 0.535 81 A N 0.279 123.128 122.820 0.048 0.000 2.555 81 A HA 0.342 4.668 4.320 0.010 0.000 0.233 81 A C 1.756 179.321 177.584 -0.032 0.000 1.060 81 A CA 1.272 53.306 52.037 -0.006 0.000 0.759 81 A CB -0.612 18.380 19.000 -0.013 0.000 0.995 81 A HN 1.018 nan 8.150 nan 0.000 0.506 82 G N 1.325 110.080 108.800 -0.075 0.000 2.347 82 G HA2 -0.338 3.628 3.960 0.010 0.000 0.247 82 G HA3 -0.338 3.628 3.960 0.010 0.000 0.247 82 G C 1.068 175.907 174.900 -0.102 0.000 1.037 82 G CA 1.105 46.156 45.100 -0.083 0.000 0.622 82 G HN 0.813 nan 8.290 nan 0.000 0.521 83 K N -0.054 120.309 120.400 -0.061 0.000 2.244 83 K HA 0.468 4.794 4.320 0.010 0.000 0.200 83 K C 1.261 177.821 176.600 -0.067 0.000 1.052 83 K CA 1.104 57.379 56.287 -0.019 0.000 0.980 83 K CB 0.459 33.013 32.500 0.089 0.000 0.838 83 K HN 0.756 nan 8.250 nan 0.000 0.481 84 I N -3.241 117.265 120.570 -0.107 0.000 3.074 84 I HA 0.413 4.589 4.170 0.010 0.000 0.310 84 I C -1.492 174.470 176.117 -0.259 0.000 1.153 84 I CA -1.345 59.869 61.300 -0.144 0.000 0.993 84 I CB 1.588 39.560 38.000 -0.047 0.000 1.237 84 I HN -0.242 nan 8.210 nan 0.000 0.443 85 Y N 3.234 123.527 120.300 -0.013 0.000 2.387 85 Y HA 0.656 5.211 4.550 0.009 0.000 0.336 85 Y C -0.131 175.626 175.900 -0.239 0.000 1.067 85 Y CA -0.825 57.163 58.100 -0.187 0.000 1.114 85 Y CB 1.800 40.096 38.460 -0.274 0.000 1.208 85 Y HN 0.313 nan 8.280 nan 0.000 0.458 86 I N 4.425 124.895 120.570 -0.168 0.000 2.382 86 I HA 0.245 4.421 4.170 0.010 0.000 0.285 86 I C -1.255 174.703 176.117 -0.264 0.000 1.007 86 I CA -0.784 60.428 61.300 -0.147 0.000 1.142 86 I CB 0.591 38.547 38.000 -0.072 0.000 1.289 86 I HN 0.512 nan 8.210 nan 0.000 0.453 87 Y N 5.203 125.498 120.300 -0.008 0.000 2.361 87 Y HA 0.459 5.014 4.550 0.008 0.000 0.332 87 Y C 0.159 175.971 175.900 -0.146 0.000 1.101 87 Y CA -0.623 57.435 58.100 -0.070 0.000 1.137 87 Y CB 1.496 39.907 38.460 -0.081 0.000 1.207 87 Y HN 0.369 nan 8.280 nan 0.000 0.463 88 K N 1.800 122.220 120.400 0.033 0.000 2.270 88 K HA 0.732 5.057 4.320 0.010 0.000 0.255 88 K C -1.561 175.038 176.600 -0.002 0.000 0.936 88 K CA -0.825 55.450 56.287 -0.019 0.000 0.809 88 K CB 2.114 34.581 32.500 -0.055 0.000 1.131 88 K HN 0.362 nan 8.250 nan 0.000 0.427 89 V N 2.979 122.840 119.914 -0.089 0.000 2.483 89 V HA 0.181 4.306 4.120 0.010 0.000 0.297 89 V C -0.680 175.241 176.094 -0.288 0.000 1.027 89 V CA -1.022 61.153 62.300 -0.209 0.000 0.855 89 V CB 1.645 33.136 31.823 -0.552 0.000 0.995 89 V HN 0.679 nan 8.190 nan 0.000 0.424 90 N N 3.848 122.325 118.700 -0.372 0.000 2.439 90 N HA 0.083 4.828 4.740 0.010 0.000 0.243 90 N C 1.132 176.426 175.510 -0.360 0.000 1.088 90 N CA -0.007 52.604 53.050 -0.733 0.000 0.940 90 N CB 1.625 39.825 38.487 -0.477 0.000 1.180 90 N HN 0.597 nan 8.380 nan 0.000 0.505 91 V N 1.180 120.902 119.914 -0.319 0.000 2.546 91 V HA -0.200 3.926 4.120 0.010 0.000 0.254 91 V C 1.701 177.750 176.094 -0.076 0.000 1.076 91 V CA 2.082 64.317 62.300 -0.109 0.000 1.087 91 V CB -0.495 31.287 31.823 -0.067 0.000 0.674 91 V HN 0.508 nan 8.190 nan 0.000 0.470 92 D N 0.642 120.975 120.400 -0.113 0.000 2.149 92 D HA -0.132 4.513 4.640 0.010 0.000 0.201 92 D C 2.106 178.388 176.300 -0.030 0.000 0.972 92 D CA 1.514 55.496 54.000 -0.031 0.000 0.835 92 D CB -0.266 40.529 40.800 -0.007 0.000 0.966 92 D HN 0.528 nan 8.370 nan 0.000 0.476 93 K N -0.509 119.853 120.400 -0.064 0.000 2.418 93 K HA 0.057 4.382 4.320 0.010 0.000 0.195 93 K C 0.015 176.601 176.600 -0.024 0.000 1.035 93 K CA 0.478 56.743 56.287 -0.037 0.000 1.003 93 K CB 0.535 33.010 32.500 -0.042 0.000 0.793 93 K HN 0.070 nan 8.250 nan 0.000 0.494 94 E N 0.084 120.270 120.200 -0.024 0.000 3.666 94 E HA 0.112 4.467 4.350 0.010 0.000 0.230 94 E C -2.378 174.236 176.600 0.023 0.000 1.235 94 E CA -1.472 54.930 56.400 0.004 0.000 1.096 94 E CB 1.354 31.060 29.700 0.009 0.000 1.287 94 E HN 0.010 nan 8.360 nan 0.000 0.406 95 P HA -0.147 nan 4.420 nan 0.000 0.216 95 P C 1.453 178.766 177.300 0.021 0.000 1.153 95 P CA 0.922 64.034 63.100 0.019 0.000 0.844 95 P CB 0.586 32.295 31.700 0.015 0.000 0.787 96 E N -0.397 119.815 120.200 0.019 0.000 2.058 96 E HA -0.216 4.140 4.350 0.010 0.000 0.194 96 E C 1.904 178.519 176.600 0.024 0.000 0.997 96 E CA 0.988 57.395 56.400 0.012 0.000 0.801 96 E CB -0.622 29.083 29.700 0.009 0.000 0.746 96 E HN -0.018 nan 8.360 nan 0.000 0.450 97 L N 1.017 122.283 121.223 0.073 0.000 1.994 97 L HA -0.123 4.223 4.340 0.010 0.000 0.208 97 L C 2.389 179.380 176.870 0.202 0.000 1.071 97 L CA 2.407 57.350 54.840 0.171 0.000 0.745 97 L CB -0.968 41.225 42.059 0.223 0.000 0.892 97 L HN 0.228 nan 8.230 nan 0.000 0.431 98 A N -0.687 122.212 122.820 0.131 0.000 1.917 98 A HA -0.288 4.038 4.320 0.010 0.000 0.219 98 A C 2.522 180.102 177.584 -0.008 0.000 1.182 98 A CA 2.119 54.173 52.037 0.028 0.000 0.633 98 A CB -0.646 18.364 19.000 0.017 0.000 0.819 98 A HN 0.506 nan 8.150 nan 0.000 0.448 99 R N -0.703 119.796 120.500 -0.003 0.000 2.066 99 R HA -0.115 4.231 4.340 0.010 0.000 0.232 99 R C 1.508 177.768 176.300 -0.067 0.000 1.131 99 R CA 1.474 57.558 56.100 -0.027 0.000 0.955 99 R CB -0.267 30.020 30.300 -0.022 0.000 0.851 99 R HN 0.420 nan 8.270 nan 0.000 0.432 100 D N -0.634 119.691 120.400 -0.125 0.000 2.265 100 D HA -0.160 4.486 4.640 0.010 0.000 0.208 100 D C 0.460 176.480 176.300 -0.467 0.000 0.977 100 D CA 1.172 54.986 54.000 -0.311 0.000 0.871 100 D CB 0.071 40.616 40.800 -0.425 0.000 0.925 100 D HN 0.197 nan 8.370 nan 0.000 0.485 101 F N -0.870 119.073 119.950 -0.011 0.000 2.647 101 F HA 0.320 4.853 4.527 0.010 0.000 0.300 101 F C 1.726 177.494 175.800 -0.054 0.000 1.106 101 F CA -0.200 57.801 58.000 0.001 0.000 1.313 101 F CB 0.388 39.365 39.000 -0.039 0.000 1.007 101 F HN -0.095 nan 8.300 nan 0.000 0.536 102 G N 1.080 109.906 108.800 0.044 0.000 2.269 102 G HA2 -0.318 3.648 3.960 0.010 0.000 0.277 102 G HA3 -0.318 3.648 3.960 0.010 0.000 0.277 102 G C 0.481 175.372 174.900 -0.015 0.000 1.008 102 G CA -0.126 44.983 45.100 0.016 0.000 0.774 102 G HN 0.179 nan 8.290 nan 0.000 0.511 103 I N -0.088 120.429 120.570 -0.088 0.000 2.919 103 I HA -0.023 4.152 4.170 0.010 0.000 0.303 103 I C 1.254 177.339 176.117 -0.055 0.000 1.221 103 I CA 1.262 62.469 61.300 -0.154 0.000 1.444 103 I CB 0.414 38.235 38.000 -0.298 0.000 1.331 103 I HN 0.532 nan 8.210 nan 0.000 0.572 104 Q N 4.102 123.887 119.800 -0.025 0.000 2.303 104 Q HA 0.194 4.539 4.340 0.010 0.000 0.175 104 Q C 0.878 176.908 176.000 0.049 0.000 0.643 104 Q CA -0.060 55.755 55.803 0.020 0.000 0.871 104 Q CB -0.025 28.726 28.738 0.022 0.000 1.206 104 Q HN 0.763 nan 8.270 nan 0.000 0.424 105 G N 2.059 110.884 108.800 0.041 0.000 2.406 105 G HA2 0.442 4.408 3.960 0.010 0.000 0.251 105 G HA3 0.442 4.408 3.960 0.010 0.000 0.251 105 G C -0.403 174.524 174.900 0.046 0.000 1.271 105 G CA -0.137 44.999 45.100 0.059 0.000 0.859 105 G HN 0.052 nan 8.290 nan 0.000 0.540 106 I N 3.801 124.405 120.570 0.056 0.000 2.406 106 I HA 0.329 4.505 4.170 0.010 0.000 0.290 106 I C -1.927 174.196 176.117 0.010 0.000 0.999 106 I CA -2.092 59.208 61.300 -0.001 0.000 1.124 106 I CB 2.023 39.953 38.000 -0.115 0.000 1.289 106 I HN 0.371 nan 8.210 nan 0.000 0.441 107 P HA 0.279 nan 4.420 nan 0.000 0.278 107 P C -0.594 176.732 177.300 0.043 0.000 1.258 107 P CA -0.220 62.896 63.100 0.026 0.000 0.811 107 P CB 1.240 32.963 31.700 0.038 0.000 1.063 108 T N 2.046 116.634 114.554 0.058 0.000 2.779 108 T HA 0.515 4.871 4.350 0.010 0.000 0.280 108 T C 0.105 174.861 174.700 0.093 0.000 0.987 108 T CA -0.368 61.765 62.100 0.054 0.000 0.966 108 T CB 0.184 69.026 68.868 -0.043 0.000 0.933 108 T HN 0.198 nan 8.240 nan 0.000 0.442 109 I N 2.525 123.132 120.570 0.062 0.000 2.433 109 I HA 0.471 4.647 4.170 0.010 0.000 0.292 109 I C -1.021 175.064 176.117 -0.054 0.000 1.001 109 I CA -0.890 60.365 61.300 -0.075 0.000 1.119 109 I CB 1.773 39.657 38.000 -0.194 0.000 1.289 109 I HN 0.459 nan 8.210 nan 0.000 0.438 110 W N 5.477 126.499 121.300 -0.463 0.000 2.587 110 W HA 0.502 5.170 4.660 0.014 0.000 0.324 110 W C -0.989 175.129 176.519 -0.669 0.000 1.040 110 W CA -1.053 56.028 57.345 -0.440 0.000 1.222 110 W CB 1.268 30.628 29.460 -0.167 0.000 1.381 110 W HN 0.161 nan 8.180 nan 0.000 0.483 111 F N 3.226 123.185 119.950 0.016 0.000 2.375 111 F HA 0.472 5.005 4.527 0.010 0.000 0.361 111 F C -0.002 175.727 175.800 -0.118 0.000 1.117 111 F CA -1.211 56.758 58.000 -0.051 0.000 1.037 111 F CB 0.811 39.742 39.000 -0.114 0.000 1.192 111 F HN -0.220 nan 8.300 nan 0.000 0.452 112 V N 4.649 124.583 119.914 0.033 0.000 2.357 112 V HA 0.485 4.611 4.120 0.010 0.000 0.284 112 V C -2.343 173.644 176.094 -0.179 0.000 1.018 112 V CA -2.064 60.162 62.300 -0.123 0.000 0.841 112 V CB 1.370 33.075 31.823 -0.197 0.000 0.991 112 V HN 0.427 nan 8.190 nan 0.000 0.437 113 P HA 0.407 nan 4.420 nan 0.000 0.280 113 P C 0.780 178.078 177.300 -0.004 0.000 1.272 113 P CA -0.738 62.341 63.100 -0.036 0.000 0.819 113 P CB 0.806 32.512 31.700 0.010 0.000 1.122 114 M N -1.074 118.598 119.600 0.120 0.000 2.374 114 M HA -0.001 4.485 4.480 0.010 0.000 0.264 114 M C 0.269 176.706 176.300 0.229 0.000 1.067 114 M CA 1.781 57.240 55.300 0.265 0.000 1.103 114 M CB -0.605 32.124 32.600 0.216 0.000 1.402 114 M HN 0.282 nan 8.290 nan 0.000 0.444 115 K N 0.109 120.602 120.400 0.154 0.000 2.523 115 K HA 0.598 4.923 4.320 0.010 0.000 0.257 115 K C -0.141 176.532 176.600 0.121 0.000 0.932 115 K CA -0.085 56.288 56.287 0.143 0.000 0.812 115 K CB 2.376 34.937 32.500 0.102 0.000 1.326 115 K HN 0.251 nan 8.250 nan 0.000 0.433 116 G N 1.573 110.462 108.800 0.149 0.000 2.603 116 G HA2 -0.138 3.828 3.960 0.010 0.000 0.686 116 G HA3 -0.138 3.828 3.960 0.010 0.000 0.686 116 G C -1.147 173.812 174.900 0.097 0.000 1.286 116 G CA -0.898 44.263 45.100 0.101 0.000 0.871 116 G HN 0.408 nan 8.290 nan 0.000 0.568 117 E N 0.682 120.854 120.200 -0.048 0.000 2.354 117 E HA 0.356 4.712 4.350 0.010 0.000 0.269 117 E C -1.987 174.395 176.600 -0.363 0.000 1.036 117 E CA -1.158 55.071 56.400 -0.287 0.000 0.876 117 E CB 0.724 30.261 29.700 -0.271 0.000 1.009 117 E HN 0.267 nan 8.360 nan 0.000 0.416 118 P HA 0.022 nan 4.420 nan 0.000 0.269 118 P C -0.534 176.469 177.300 -0.495 0.000 1.209 118 P CA 0.234 62.978 63.100 -0.594 0.000 0.776 118 P CB 0.519 31.584 31.700 -1.057 0.000 0.876 119 Q N 0.738 120.360 119.800 -0.298 0.000 2.230 119 Q HA 0.461 4.807 4.340 0.010 0.000 0.253 119 Q C -0.949 174.925 176.000 -0.210 0.000 0.919 119 Q CA -0.771 54.898 55.803 -0.223 0.000 0.908 119 Q CB 1.423 30.073 28.738 -0.146 0.000 1.245 119 Q HN 0.192 nan 8.270 nan 0.000 0.437 120 V N 3.143 122.938 119.914 -0.199 0.000 2.487 120 V HA 0.298 4.423 4.120 0.010 0.000 0.298 120 V C -0.362 175.728 176.094 -0.006 0.000 1.028 120 V CA -0.856 61.385 62.300 -0.099 0.000 0.860 120 V CB 1.655 33.406 31.823 -0.121 0.000 0.991 120 V HN 0.733 nan 8.190 nan 0.000 0.427 121 N N 4.548 123.282 118.700 0.057 0.000 2.476 121 N HA 0.393 5.139 4.740 0.010 0.000 0.257 121 N C -0.699 174.865 175.510 0.091 0.000 0.970 121 N CA -0.676 52.424 53.050 0.084 0.000 0.938 121 N CB 1.413 40.000 38.487 0.166 0.000 1.144 121 N HN 0.674 nan 8.380 nan 0.000 0.500 122 M N 3.559 123.204 119.600 0.076 0.000 2.227 122 M HA 0.236 4.722 4.480 0.010 0.000 0.349 122 M C 0.541 176.887 176.300 0.076 0.000 1.443 122 M CA 0.979 56.320 55.300 0.068 0.000 1.110 122 M CB 0.098 32.731 32.600 0.054 0.000 1.773 122 M HN 0.787 nan 8.290 nan 0.000 0.463 123 G N 2.800 111.643 108.800 0.072 0.000 2.655 123 G HA2 0.175 4.141 3.960 0.010 0.000 0.680 123 G HA3 0.175 4.141 3.960 0.010 0.000 0.680 123 G C -0.959 173.992 174.900 0.084 0.000 1.302 123 G CA -0.681 44.463 45.100 0.073 0.000 0.872 123 G HN 1.197 nan 8.290 nan 0.000 0.540 124 A N -0.721 122.145 122.820 0.076 0.000 2.332 124 A HA 0.844 5.170 4.320 0.010 0.000 0.258 124 A C 0.334 177.977 177.584 0.098 0.000 1.087 124 A CA 0.360 52.443 52.037 0.076 0.000 0.802 124 A CB 0.483 19.517 19.000 0.057 0.000 1.042 124 A HN 1.537 nan 8.150 nan 0.000 0.489 125 L N 0.314 121.600 121.223 0.103 0.000 2.415 125 L HA 0.497 4.843 4.340 0.010 0.000 0.256 125 L C 0.242 177.162 176.870 0.083 0.000 1.010 125 L CA -0.701 54.210 54.840 0.117 0.000 0.826 125 L CB 2.539 44.718 42.059 0.199 0.000 1.405 125 L HN 0.831 nan 8.230 nan 0.000 0.410 126 S N -0.698 115.040 115.700 0.062 0.000 2.617 126 S HA 0.302 4.778 4.470 0.010 0.000 0.283 126 S C 0.692 175.317 174.600 0.040 0.000 1.189 126 S CA -0.727 57.497 58.200 0.041 0.000 1.036 126 S CB 1.887 65.101 63.200 0.023 0.000 1.014 126 S HN 0.726 nan 8.310 nan 0.000 0.522 127 K N 0.937 121.359 120.400 0.037 0.000 2.144 127 K HA -0.267 4.059 4.320 0.010 0.000 0.209 127 K C 1.990 178.606 176.600 0.027 0.000 1.047 127 K CA 2.082 58.393 56.287 0.041 0.000 0.927 127 K CB -0.223 32.300 32.500 0.037 0.000 0.716 127 K HN 0.860 nan 8.250 nan 0.000 0.454 128 E N 0.223 120.427 120.200 0.006 0.000 2.017 128 E HA -0.242 4.114 4.350 0.010 0.000 0.193 128 E C 2.061 178.623 176.600 -0.062 0.000 0.997 128 E CA 1.530 57.918 56.400 -0.020 0.000 0.804 128 E CB 0.029 29.714 29.700 -0.025 0.000 0.757 128 E HN 0.424 nan 8.360 nan 0.000 0.448 129 Q N 0.346 120.106 119.800 -0.068 0.000 2.084 129 Q HA -0.171 4.175 4.340 0.010 0.000 0.202 129 Q C 2.504 178.407 176.000 -0.161 0.000 0.978 129 Q CA 1.272 56.983 55.803 -0.154 0.000 0.844 129 Q CB -0.149 28.544 28.738 -0.075 0.000 0.898 129 Q HN 0.348 nan 8.270 nan 0.000 0.426 130 L N 0.885 122.116 121.223 0.013 0.000 1.956 130 L HA -0.278 4.068 4.340 0.010 0.000 0.216 130 L C 2.468 179.322 176.870 -0.026 0.000 1.073 130 L CA 1.612 56.511 54.840 0.100 0.000 0.762 130 L CB -0.449 41.696 42.059 0.143 0.000 0.889 130 L HN 0.178 nan 8.230 nan 0.000 0.433 131 K N -0.316 120.067 120.400 -0.027 0.000 2.089 131 K HA -0.216 4.109 4.320 0.010 0.000 0.210 131 K C 2.025 178.557 176.600 -0.112 0.000 1.048 131 K CA 1.480 57.741 56.287 -0.042 0.000 0.926 131 K CB -0.671 31.866 32.500 0.062 0.000 0.714 131 K HN 0.504 nan 8.250 nan 0.000 0.448 132 G N 0.484 109.180 108.800 -0.174 0.000 2.529 132 G HA2 -0.282 3.683 3.960 0.010 0.000 0.219 132 G HA3 -0.282 3.683 3.960 0.010 0.000 0.219 132 G C 1.176 175.897 174.900 -0.298 0.000 1.177 132 G CA 1.281 46.221 45.100 -0.265 0.000 0.773 132 G HN 0.246 nan 8.290 nan 0.000 0.573 133 Y N 0.602 120.698 120.300 -0.340 0.000 2.314 133 Y HA 0.123 4.677 4.550 0.007 0.000 0.293 133 Y C 2.783 178.399 175.900 -0.474 0.000 1.129 133 Y CA 0.093 57.846 58.100 -0.580 0.000 1.201 133 Y CB -0.328 37.358 38.460 -1.290 0.000 0.999 133 Y HN 0.163 nan 8.280 nan 0.000 0.541 134 I N -0.373 120.066 120.570 -0.217 0.000 2.252 134 I HA -0.280 3.895 4.170 0.010 0.000 0.245 134 I C 1.770 177.786 176.117 -0.167 0.000 1.102 134 I CA 1.458 62.627 61.300 -0.219 0.000 1.385 134 I CB -0.288 37.449 38.000 -0.440 0.000 1.064 134 I HN 0.145 nan 8.210 nan 0.000 0.414 135 D N 0.922 121.254 120.400 -0.113 0.000 2.085 135 D HA -0.176 4.470 4.640 0.010 0.000 0.199 135 D C 2.077 178.360 176.300 -0.029 0.000 0.981 135 D CA 1.174 55.160 54.000 -0.024 0.000 0.834 135 D CB -0.298 40.510 40.800 0.014 0.000 0.992 135 D HN 0.226 nan 8.370 nan 0.000 0.457 136 K N 0.690 121.060 120.400 -0.051 0.000 2.211 136 K HA -0.058 4.268 4.320 0.010 0.000 0.203 136 K C 1.581 178.168 176.600 -0.022 0.000 1.050 136 K CA 0.806 57.072 56.287 -0.035 0.000 0.945 136 K CB 0.373 32.844 32.500 -0.049 0.000 0.732 136 K HN -0.012 nan 8.250 nan 0.000 0.451 137 V N 0.135 120.028 119.914 -0.035 0.000 2.911 137 V HA -0.057 4.068 4.120 0.010 0.000 0.237 137 V C 1.786 177.871 176.094 -0.015 0.000 1.156 137 V CA 0.243 62.525 62.300 -0.029 0.000 1.180 137 V CB 0.043 31.829 31.823 -0.061 0.000 0.932 137 V HN 0.091 nan 8.190 nan 0.000 0.483 138 L N -0.132 121.079 121.223 -0.020 0.000 2.217 138 L HA 0.102 4.448 4.340 0.010 0.000 0.211 138 L C 1.681 178.559 176.870 0.012 0.000 1.107 138 L CA 1.905 56.747 54.840 0.004 0.000 0.783 138 L CB -0.335 41.723 42.059 -0.002 0.000 0.919 138 L HN 0.254 nan 8.230 nan 0.000 0.442 139 L N -1.664 119.562 121.223 0.006 0.000 2.959 139 L HA 0.164 4.510 4.340 0.010 0.000 0.259 139 L C 0.569 177.453 176.870 0.023 0.000 1.185 139 L CA -0.153 54.703 54.840 0.026 0.000 0.998 139 L CB 0.032 42.117 42.059 0.042 0.000 1.337 139 L HN 0.082 nan 8.230 nan 0.000 0.555 140 K N -0.303 120.106 120.400 0.014 0.000 3.048 140 K HA -0.213 4.113 4.320 0.010 0.000 0.274 140 K C 0.301 176.908 176.600 0.012 0.000 1.098 140 K CA 0.481 56.776 56.287 0.013 0.000 0.807 140 K CB -1.046 31.466 32.500 0.020 0.000 1.217 140 K HN 0.357 nan 8.250 nan 0.000 0.477 141 Q N 0.000 119.807 119.800 0.011 0.000 2.315 141 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 141 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 141 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481