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 2wcw_1_B DATA FIRST_RESID 3 DATA SEQUENCE SKGTRFERDL LVELWKAGFA AIRVAGXXXX XFPCPDIVAG NGRTYLAIEV DATA SEQUENCE KMRKELPLYL SADEVEQLVT FARGFGAEAY VALKLPRAAW RFFPVQMLER DATA SEQUENCE TEKNFKIDES VYPLGLEIAE VAGKFFQ 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.641 174.600 0.067 0.000 1.055 3 S CA 0.000 58.230 58.200 0.050 0.000 1.107 3 S CB 0.000 63.231 63.200 0.051 0.000 0.593 4 K N 0.651 121.110 120.400 0.099 0.000 2.097 4 K HA -0.009 4.314 4.320 0.006 0.000 0.206 4 K C 1.923 178.691 176.600 0.281 0.000 1.049 4 K CA 1.420 57.806 56.287 0.166 0.000 0.933 4 K CB -0.964 31.684 32.500 0.247 0.000 0.717 4 K HN 0.521 nan 8.250 nan 0.000 0.442 5 G N 0.485 109.416 108.800 0.218 0.000 2.553 5 G HA2 -0.321 3.643 3.960 0.006 0.000 0.218 5 G HA3 -0.321 3.643 3.960 0.006 0.000 0.218 5 G C 1.462 176.484 174.900 0.203 0.000 1.195 5 G CA 1.711 46.940 45.100 0.213 0.000 0.779 5 G HN 0.273 nan 8.290 nan 0.000 0.577 6 T N 0.176 114.803 114.554 0.122 0.000 2.788 6 T HA -0.111 4.243 4.350 0.006 0.000 0.268 6 T C 2.307 177.050 174.700 0.071 0.000 1.044 6 T CA 1.444 63.595 62.100 0.085 0.000 1.139 6 T CB -0.139 68.757 68.868 0.048 0.000 0.867 6 T HN 0.438 nan 8.240 nan 0.000 0.454 7 R N 0.083 120.600 120.500 0.027 0.000 2.091 7 R HA -0.097 4.247 4.340 0.006 0.000 0.238 7 R C 1.894 178.107 176.300 -0.144 0.000 1.136 7 R CA 1.671 57.702 56.100 -0.115 0.000 0.959 7 R CB -0.456 29.684 30.300 -0.267 0.000 0.856 7 R HN 0.348 nan 8.270 nan 0.000 0.437 8 F N 0.916 120.959 119.950 0.156 0.000 2.293 8 F HA 0.057 4.587 4.527 0.004 0.000 0.297 8 F C 2.171 178.156 175.800 0.309 0.000 1.089 8 F CA 1.113 59.289 58.000 0.292 0.000 1.377 8 F CB -0.112 39.059 39.000 0.285 0.000 1.051 8 F HN 0.107 nan 8.300 nan 0.000 0.511 9 E N 0.118 120.505 120.200 0.312 0.000 2.077 9 E HA -0.197 4.157 4.350 0.006 0.000 0.193 9 E C 2.246 178.899 176.600 0.089 0.000 0.989 9 E CA 1.120 57.608 56.400 0.146 0.000 0.800 9 E CB -0.166 29.594 29.700 0.100 0.000 0.746 9 E HN 0.381 nan 8.360 nan 0.000 0.452 10 R N 0.623 121.176 120.500 0.088 0.000 2.092 10 R HA -0.140 4.204 4.340 0.006 0.000 0.231 10 R C 2.063 178.413 176.300 0.084 0.000 1.119 10 R CA 1.508 57.646 56.100 0.064 0.000 0.970 10 R CB -0.218 30.102 30.300 0.033 0.000 0.864 10 R HN 0.158 nan 8.270 nan 0.000 0.440 11 D N 0.577 121.054 120.400 0.129 0.000 2.097 11 D HA -0.173 4.471 4.640 0.006 0.000 0.195 11 D C 1.732 178.136 176.300 0.174 0.000 0.989 11 D CA 0.771 54.891 54.000 0.201 0.000 0.827 11 D CB 0.054 41.054 40.800 0.333 0.000 0.966 11 D HN 0.006 nan 8.370 nan 0.000 0.456 12 L N -0.012 121.231 121.223 0.033 0.000 2.083 12 L HA -0.018 4.326 4.340 0.006 0.000 0.209 12 L C 2.049 178.840 176.870 -0.131 0.000 1.083 12 L CA 1.247 55.871 54.840 -0.360 0.000 0.752 12 L CB -0.810 40.745 42.059 -0.840 0.000 0.899 12 L HN 0.187 nan 8.230 nan 0.000 0.433 13 L N -1.406 119.812 121.223 -0.008 0.000 2.042 13 L HA -0.180 4.164 4.340 0.006 0.000 0.210 13 L C 2.427 179.450 176.870 0.255 0.000 1.076 13 L CA 1.582 56.494 54.840 0.120 0.000 0.749 13 L CB -0.550 41.605 42.059 0.161 0.000 0.893 13 L HN 0.104 nan 8.230 nan 0.000 0.432 14 V N -0.470 119.551 119.914 0.178 0.000 2.343 14 V HA -0.240 3.884 4.120 0.006 0.000 0.247 14 V C 2.524 178.738 176.094 0.200 0.000 1.051 14 V CA 1.713 64.125 62.300 0.186 0.000 1.036 14 V CB -0.632 31.261 31.823 0.117 0.000 0.654 14 V HN 0.458 nan 8.190 nan 0.000 0.451 15 E N 0.042 120.330 120.200 0.147 0.000 2.150 15 E HA -0.138 4.215 4.350 0.006 0.000 0.193 15 E C 2.209 178.885 176.600 0.126 0.000 0.985 15 E CA 0.968 57.455 56.400 0.146 0.000 0.814 15 E CB -0.301 29.485 29.700 0.144 0.000 0.752 15 E HN 0.517 nan 8.360 nan 0.000 0.466 16 L N -0.928 120.337 121.223 0.071 0.000 2.027 16 L HA -0.140 4.204 4.340 0.006 0.000 0.206 16 L C 2.440 179.379 176.870 0.115 0.000 1.074 16 L CA 1.249 56.105 54.840 0.027 0.000 0.745 16 L CB -0.487 41.480 42.059 -0.153 0.000 0.898 16 L HN 0.165 nan 8.230 nan 0.000 0.433 17 W N 0.643 121.990 121.300 0.077 0.000 2.338 17 W HA -0.190 4.471 4.660 0.002 0.000 0.304 17 W C 2.627 179.180 176.519 0.058 0.000 1.212 17 W CA 1.098 58.486 57.345 0.071 0.000 1.264 17 W CB -0.148 29.339 29.460 0.044 0.000 1.142 17 W HN -0.016 nan 8.180 nan 0.000 0.512 18 K N -0.404 120.164 120.400 0.279 0.000 2.209 18 K HA -0.083 4.241 4.320 0.006 0.000 0.204 18 K C 1.894 178.572 176.600 0.129 0.000 1.048 18 K CA 1.231 57.625 56.287 0.179 0.000 0.940 18 K CB -0.379 32.215 32.500 0.157 0.000 0.729 18 K HN 0.103 nan 8.250 nan 0.000 0.451 19 A N 0.205 123.104 122.820 0.132 0.000 2.251 19 A HA 0.223 4.547 4.320 0.006 0.000 0.209 19 A C 1.217 178.770 177.584 -0.053 0.000 1.187 19 A CA 0.744 52.832 52.037 0.086 0.000 0.823 19 A CB -0.115 18.976 19.000 0.150 0.000 0.846 19 A HN 0.395 nan 8.150 nan 0.000 0.486 20 G N -2.037 106.729 108.800 -0.058 0.000 2.141 20 G HA2 -0.220 3.744 3.960 0.006 0.000 0.231 20 G HA3 -0.220 3.744 3.960 0.006 0.000 0.231 20 G C -0.143 174.521 174.900 -0.394 0.000 0.984 20 G CA -0.012 44.967 45.100 -0.203 0.000 0.660 20 G HN 0.300 nan 8.290 nan 0.000 0.525 21 F N 1.384 121.173 119.950 -0.269 0.000 2.421 21 F HA 0.713 5.245 4.527 0.007 0.000 0.337 21 F C 0.774 176.073 175.800 -0.835 0.000 1.105 21 F CA -0.275 57.472 58.000 -0.421 0.000 1.049 21 F CB 1.835 40.606 39.000 -0.382 0.000 1.139 21 F HN 0.282 nan 8.300 nan 0.000 0.479 22 A N 2.614 125.023 122.820 -0.685 0.000 2.320 22 A HA 0.782 5.105 4.320 0.006 0.000 0.287 22 A C -0.469 176.658 177.584 -0.761 0.000 1.181 22 A CA -0.097 51.146 52.037 -1.323 0.000 0.831 22 A CB -0.070 18.574 19.000 -0.594 0.000 1.102 22 A HN 0.922 nan 8.150 nan 0.000 0.513 23 A N 2.227 124.548 122.820 -0.830 0.000 2.498 23 A HA 0.800 5.123 4.320 0.006 0.000 0.298 23 A C -0.713 176.941 177.584 0.116 0.000 1.075 23 A CA -0.472 51.416 52.037 -0.249 0.000 0.714 23 A CB 0.977 19.808 19.000 -0.283 0.000 1.299 23 A HN 1.797 nan 8.150 nan 0.000 0.407 24 I N -2.030 118.578 120.570 0.064 0.000 2.828 24 I HA 0.729 4.902 4.170 0.006 0.000 0.302 24 I C -0.353 175.782 176.117 0.030 0.000 1.101 24 I CA -0.868 60.493 61.300 0.102 0.000 1.031 24 I CB 1.870 39.925 38.000 0.093 0.000 1.231 24 I HN 0.597 nan 8.210 nan 0.000 0.427 25 R N 2.537 123.061 120.500 0.039 0.000 2.410 25 R HA 0.696 5.039 4.340 0.006 0.000 0.288 25 R C -1.022 175.270 176.300 -0.013 0.000 1.051 25 R CA -0.940 55.161 56.100 0.002 0.000 1.021 25 R CB 1.682 31.994 30.300 0.019 0.000 1.032 25 R HN 0.558 nan 8.270 nan 0.000 0.481 26 V N 2.827 122.713 119.914 -0.047 0.000 2.432 26 V HA 0.263 4.387 4.120 0.006 0.000 0.275 26 V C 0.424 176.497 176.094 -0.036 0.000 1.043 26 V CA -0.572 61.691 62.300 -0.061 0.000 0.925 26 V CB 1.294 33.038 31.823 -0.130 0.000 0.985 26 V HN 0.886 nan 8.190 nan 0.000 0.466 27 A N 4.378 127.186 122.820 -0.021 0.000 2.388 27 A HA 0.752 5.076 4.320 0.006 0.000 0.257 27 A C 0.862 178.436 177.584 -0.016 0.000 1.095 27 A CA 0.536 52.566 52.037 -0.012 0.000 0.791 27 A CB -0.041 18.956 19.000 -0.005 0.000 1.029 27 A HN 2.075 nan 8.150 nan 0.000 0.489 35 P HA 0.353 nan 4.420 nan 0.000 0.267 35 P C -0.502 176.910 177.300 0.188 0.000 1.205 35 P CA 0.078 63.284 63.100 0.176 0.000 0.765 35 P CB 1.131 32.936 31.700 0.174 0.000 0.828 36 C N 4.709 124.009 119.300 0.002 0.000 2.608 36 C HA 0.513 4.977 4.460 0.006 0.000 0.325 36 C C -1.984 172.821 174.990 -0.308 0.000 1.147 36 C CA -0.997 57.868 59.018 -0.254 0.000 1.359 36 C CB 2.003 29.659 27.740 -0.140 0.000 1.912 36 C HN 0.558 nan 8.230 nan 0.000 0.466 37 P HA 0.360 nan 4.420 nan 0.000 0.302 37 P C 0.023 177.180 177.300 -0.237 0.000 1.307 37 P CA 0.052 62.955 63.100 -0.328 0.000 0.754 37 P CB 0.930 32.394 31.700 -0.393 0.000 1.298 38 D N -1.231 119.077 120.400 -0.153 0.000 2.277 38 D HA 0.184 4.828 4.640 0.006 0.000 0.209 38 D C 0.631 176.865 176.300 -0.111 0.000 0.970 38 D CA 1.055 54.995 54.000 -0.100 0.000 0.874 38 D CB 0.423 41.196 40.800 -0.044 0.000 0.982 38 D HN 0.249 nan 8.370 nan 0.000 0.504 39 I N 0.666 121.153 120.570 -0.139 0.000 2.686 39 I HA 0.243 4.416 4.170 0.006 0.000 0.295 39 I C -1.000 175.007 176.117 -0.185 0.000 1.114 39 I CA -0.843 60.375 61.300 -0.137 0.000 1.038 39 I CB 3.285 41.210 38.000 -0.125 0.000 1.238 39 I HN -0.396 nan 8.210 nan 0.000 0.420 40 V N 4.230 124.041 119.914 -0.173 0.000 2.604 40 V HA 0.886 5.009 4.120 0.006 0.000 0.305 40 V C -0.274 175.741 176.094 -0.132 0.000 1.043 40 V CA -0.418 61.767 62.300 -0.192 0.000 0.888 40 V CB 1.697 33.364 31.823 -0.260 0.000 0.995 40 V HN 0.850 nan 8.190 nan 0.000 0.429 41 A N 2.760 125.506 122.820 -0.124 0.000 2.556 41 A HA 1.040 5.364 4.320 0.006 0.000 0.294 41 A C -0.291 177.339 177.584 0.077 0.000 1.091 41 A CA -0.157 51.809 52.037 -0.119 0.000 0.704 41 A CB 2.261 21.036 19.000 -0.375 0.000 1.300 41 A HN 1.408 nan 8.150 nan 0.000 0.406 42 G N -0.253 108.646 108.800 0.164 0.000 2.720 42 G HA2 0.488 4.451 3.960 0.006 0.000 0.295 42 G HA3 0.488 4.451 3.960 0.006 0.000 0.295 42 G C -0.723 174.196 174.900 0.033 0.000 1.437 42 G CA -0.075 45.121 45.100 0.160 0.000 0.886 42 G HN 1.180 nan 8.290 nan 0.000 0.509 43 N N -0.833 117.738 118.700 -0.214 0.000 2.194 43 N HA 0.349 5.093 4.740 0.006 0.000 0.231 43 N C 1.268 176.601 175.510 -0.296 0.000 1.247 43 N CA 0.695 53.521 53.050 -0.374 0.000 0.884 43 N CB 1.089 39.126 38.487 -0.751 0.000 1.146 43 N HN 1.771 nan 8.380 nan 0.000 0.516 44 G N 1.374 109.993 108.800 -0.303 0.000 2.238 44 G HA2 -0.317 3.647 3.960 0.006 0.000 0.217 44 G HA3 -0.317 3.647 3.960 0.006 0.000 0.217 44 G C 0.951 175.721 174.900 -0.218 0.000 0.996 44 G CA 0.320 45.307 45.100 -0.189 0.000 0.632 44 G HN 0.623 nan 8.290 nan 0.000 0.503 45 R N -1.321 118.980 120.500 -0.332 0.000 2.650 45 R HA 0.279 4.622 4.340 0.006 0.000 0.212 45 R C 0.020 176.166 176.300 -0.256 0.000 0.904 45 R CA 0.779 56.748 56.100 -0.219 0.000 1.021 45 R CB 0.316 30.531 30.300 -0.141 0.000 1.519 45 R HN 0.249 nan 8.270 nan 0.000 0.639 46 T N 1.515 115.874 114.554 -0.324 0.000 2.823 46 T HA 0.540 4.894 4.350 0.006 0.000 0.279 46 T C -1.587 172.937 174.700 -0.293 0.000 0.998 46 T CA -0.289 61.717 62.100 -0.156 0.000 0.994 46 T CB 1.247 70.142 68.868 0.046 0.000 0.960 46 T HN 0.025 nan 8.240 nan 0.000 0.448 47 Y N 1.863 122.275 120.300 0.186 0.000 2.393 47 Y HA 0.651 5.204 4.550 0.005 0.000 0.341 47 Y C -0.125 175.849 175.900 0.124 0.000 0.988 47 Y CA -1.236 56.982 58.100 0.196 0.000 1.078 47 Y CB 1.249 39.889 38.460 0.299 0.000 1.203 47 Y HN 0.362 nan 8.280 nan 0.000 0.453 48 L N 2.927 124.239 121.223 0.148 0.000 2.346 48 L HA 0.911 5.254 4.340 0.006 0.000 0.276 48 L C -0.493 176.380 176.870 0.004 0.000 1.006 48 L CA -1.195 53.668 54.840 0.038 0.000 0.817 48 L CB 1.967 43.889 42.059 -0.228 0.000 1.272 48 L HN 0.727 nan 8.230 nan 0.000 0.421 49 A N 4.670 127.526 122.820 0.060 0.000 2.311 49 A HA 0.842 5.166 4.320 0.006 0.000 0.306 49 A C -0.771 176.826 177.584 0.021 0.000 1.189 49 A CA -0.341 51.700 52.037 0.006 0.000 0.791 49 A CB 0.611 19.699 19.000 0.147 0.000 1.172 49 A HN 0.652 nan 8.150 nan 0.000 0.481 50 I N 1.488 122.030 120.570 -0.047 0.000 2.466 50 I HA 0.355 4.528 4.170 0.006 0.000 0.289 50 I C -0.375 175.726 176.117 -0.027 0.000 1.026 50 I CA -0.645 60.659 61.300 0.006 0.000 1.078 50 I CB 2.196 40.182 38.000 -0.023 0.000 1.249 50 I HN 0.670 nan 8.210 nan 0.000 0.429 51 E N 5.145 125.355 120.200 0.016 0.000 2.200 51 E HA 0.433 4.787 4.350 0.006 0.000 0.283 51 E C -1.282 175.343 176.600 0.042 0.000 1.015 51 E CA -0.368 56.037 56.400 0.008 0.000 0.819 51 E CB 1.423 31.128 29.700 0.008 0.000 1.081 51 E HN 0.308 nan 8.360 nan 0.000 0.397 52 V N 6.087 126.027 119.914 0.043 0.000 2.398 52 V HA 0.475 4.599 4.120 0.006 0.000 0.286 52 V C -0.223 175.952 176.094 0.136 0.000 1.026 52 V CA -0.730 61.629 62.300 0.098 0.000 0.868 52 V CB 1.334 33.202 31.823 0.075 0.000 0.982 52 V HN 0.533 nan 8.190 nan 0.000 0.443 53 K N 5.025 125.532 120.400 0.178 0.000 2.426 53 K HA 0.631 4.955 4.320 0.006 0.000 0.251 53 K C -1.053 175.528 176.600 -0.031 0.000 0.941 53 K CA -0.725 55.603 56.287 0.068 0.000 0.808 53 K CB 2.713 35.230 32.500 0.029 0.000 1.265 53 K HN 0.552 nan 8.250 nan 0.000 0.432 54 M N 2.714 122.194 119.600 -0.201 0.000 2.326 54 M HA 0.428 4.912 4.480 0.006 0.000 0.306 54 M C -1.421 174.685 176.300 -0.324 0.000 1.054 54 M CA -0.319 54.691 55.300 -0.484 0.000 0.922 54 M CB 1.356 33.305 32.600 -1.085 0.000 1.632 54 M HN 0.449 nan 8.290 nan 0.000 0.436 55 R N 3.003 123.328 120.500 -0.293 0.000 2.686 55 R HA 0.330 4.674 4.340 0.006 0.000 0.283 55 R C 0.286 176.463 176.300 -0.205 0.000 0.978 55 R CA -0.532 55.447 56.100 -0.200 0.000 0.897 55 R CB 2.035 32.248 30.300 -0.145 0.000 1.192 55 R HN 0.834 nan 8.270 nan 0.000 0.457 56 K N 1.063 121.373 120.400 -0.149 0.000 2.148 56 K HA -0.058 4.266 4.320 0.006 0.000 0.204 56 K C -0.337 176.188 176.600 -0.125 0.000 1.050 56 K CA 1.555 57.769 56.287 -0.122 0.000 0.942 56 K CB 0.490 32.943 32.500 -0.079 0.000 0.724 56 K HN 0.538 nan 8.250 nan 0.000 0.446 57 E N 0.039 120.166 120.200 -0.122 0.000 2.390 57 E HA 0.233 4.587 4.350 0.006 0.000 0.277 57 E C -1.122 175.399 176.600 -0.131 0.000 0.939 57 E CA -0.730 55.594 56.400 -0.127 0.000 0.769 57 E CB 1.871 31.519 29.700 -0.088 0.000 1.251 57 E HN 0.003 nan 8.360 nan 0.000 0.450 58 L N 2.240 123.366 121.223 -0.162 0.000 2.473 58 L HA 0.291 4.635 4.340 0.006 0.000 0.268 58 L C -1.816 175.009 176.870 -0.074 0.000 1.215 58 L CA -1.369 53.385 54.840 -0.143 0.000 0.823 58 L CB -0.249 41.699 42.059 -0.184 0.000 1.099 58 L HN 0.343 nan 8.230 nan 0.000 0.483 59 P HA 0.303 nan 4.420 nan 0.000 0.280 59 P C -1.180 176.080 177.300 -0.067 0.000 1.272 59 P CA -0.745 62.298 63.100 -0.093 0.000 0.819 59 P CB 1.131 32.748 31.700 -0.139 0.000 1.122 60 L N 1.609 122.752 121.223 -0.133 0.000 2.265 60 L HA 0.384 4.727 4.340 0.006 0.000 0.288 60 L C -1.170 175.623 176.870 -0.127 0.000 1.058 60 L CA -0.472 54.316 54.840 -0.087 0.000 0.809 60 L CB -0.295 41.692 42.059 -0.119 0.000 1.179 60 L HN 0.180 nan 8.230 nan 0.000 0.429 61 Y N 5.220 125.502 120.300 -0.031 0.000 2.342 61 Y HA 0.646 5.199 4.550 0.005 0.000 0.334 61 Y C -0.517 175.394 175.900 0.018 0.000 1.067 61 Y CA -0.290 57.809 58.100 -0.002 0.000 1.128 61 Y CB 1.620 40.077 38.460 -0.006 0.000 1.200 61 Y HN 0.472 nan 8.280 nan 0.000 0.464 62 L N 2.471 123.813 121.223 0.198 0.000 2.381 62 L HA 0.530 4.873 4.340 0.006 0.000 0.268 62 L C -0.098 176.905 176.870 0.222 0.000 0.997 62 L CA -0.831 54.108 54.840 0.165 0.000 0.818 62 L CB 2.132 44.256 42.059 0.108 0.000 1.310 62 L HN 0.628 nan 8.230 nan 0.000 0.416 63 S N 0.800 116.598 115.700 0.164 0.000 2.585 63 S HA 0.402 4.876 4.470 0.006 0.000 0.273 63 S C 1.253 175.994 174.600 0.236 0.000 1.339 63 S CA -0.074 58.224 58.200 0.163 0.000 1.028 63 S CB 1.365 64.625 63.200 0.099 0.000 0.906 63 S HN 0.776 nan 8.310 nan 0.000 0.528 64 A N 1.531 124.501 122.820 0.249 0.000 1.908 64 A HA -0.146 4.178 4.320 0.006 0.000 0.218 64 A C 1.801 179.499 177.584 0.191 0.000 1.181 64 A CA 2.094 54.327 52.037 0.325 0.000 0.627 64 A CB -1.392 17.731 19.000 0.205 0.000 0.818 64 A HN 1.002 nan 8.150 nan 0.000 0.445 65 D N -0.902 119.569 120.400 0.118 0.000 2.117 65 D HA -0.190 4.454 4.640 0.006 0.000 0.197 65 D C 1.978 178.310 176.300 0.054 0.000 0.987 65 D CA 1.558 55.602 54.000 0.074 0.000 0.829 65 D CB -0.131 40.702 40.800 0.055 0.000 0.961 65 D HN 0.636 nan 8.370 nan 0.000 0.460 66 E N -0.611 119.620 120.200 0.053 0.000 2.077 66 E HA -0.153 4.201 4.350 0.006 0.000 0.193 66 E C 2.031 178.622 176.600 -0.014 0.000 0.989 66 E CA 0.925 57.339 56.400 0.023 0.000 0.800 66 E CB 0.135 29.852 29.700 0.028 0.000 0.746 66 E HN 0.161 nan 8.360 nan 0.000 0.452 67 V N 1.202 121.087 119.914 -0.048 0.000 2.358 67 V HA -0.225 3.899 4.120 0.006 0.000 0.246 67 V C 2.412 178.437 176.094 -0.115 0.000 1.047 67 V CA 2.137 64.324 62.300 -0.188 0.000 1.035 67 V CB -0.562 30.921 31.823 -0.567 0.000 0.658 67 V HN 0.381 nan 8.190 nan 0.000 0.452 68 E N 0.021 120.203 120.200 -0.030 0.000 2.085 68 E HA -0.301 4.053 4.350 0.006 0.000 0.194 68 E C 2.236 178.847 176.600 0.018 0.000 0.994 68 E CA 1.727 58.132 56.400 0.008 0.000 0.801 68 E CB -0.110 29.619 29.700 0.048 0.000 0.743 68 E HN 0.688 nan 8.360 nan 0.000 0.453 69 Q N 0.047 119.862 119.800 0.026 0.000 2.084 69 Q HA -0.168 4.176 4.340 0.006 0.000 0.202 69 Q C 2.382 178.425 176.000 0.071 0.000 0.978 69 Q CA 1.251 57.084 55.803 0.050 0.000 0.844 69 Q CB -0.152 28.611 28.738 0.041 0.000 0.898 69 Q HN 0.298 nan 8.270 nan 0.000 0.426 70 L N 0.179 121.419 121.223 0.028 0.000 2.017 70 L HA -0.158 4.186 4.340 0.006 0.000 0.208 70 L C 2.095 179.011 176.870 0.077 0.000 1.073 70 L CA 1.481 56.343 54.840 0.037 0.000 0.745 70 L CB -0.468 41.581 42.059 -0.018 0.000 0.894 70 L HN -0.022 nan 8.230 nan 0.000 0.432 71 V N -0.632 119.295 119.914 0.023 0.000 2.295 71 V HA -0.290 3.834 4.120 0.006 0.000 0.246 71 V C 2.482 178.607 176.094 0.052 0.000 1.049 71 V CA 2.230 64.540 62.300 0.018 0.000 1.024 71 V CB -1.019 30.791 31.823 -0.021 0.000 0.648 71 V HN 0.563 nan 8.190 nan 0.000 0.447 72 T N -0.007 114.586 114.554 0.064 0.000 2.708 72 T HA -0.208 4.146 4.350 0.006 0.000 0.266 72 T C 1.679 176.435 174.700 0.094 0.000 1.037 72 T CA 2.029 64.167 62.100 0.064 0.000 1.146 72 T CB -0.415 68.490 68.868 0.061 0.000 0.865 72 T HN 0.467 nan 8.240 nan 0.000 0.435 73 F N 2.081 122.046 119.950 0.024 0.000 2.102 73 F HA -0.036 4.497 4.527 0.011 0.000 0.298 73 F C 2.448 178.289 175.800 0.068 0.000 1.105 73 F CA 1.161 59.189 58.000 0.047 0.000 1.239 73 F CB -0.511 38.500 39.000 0.018 0.000 0.991 73 F HN 0.139 nan 8.300 nan 0.000 0.474 74 A N 0.540 123.486 122.820 0.210 0.000 1.933 74 A HA -0.161 4.163 4.320 0.006 0.000 0.218 74 A C 2.332 179.934 177.584 0.030 0.000 1.175 74 A CA 1.540 53.660 52.037 0.138 0.000 0.628 74 A CB -0.702 18.378 19.000 0.132 0.000 0.814 74 A HN 0.443 nan 8.150 nan 0.000 0.444 75 R N -0.993 119.510 120.500 0.005 0.000 2.073 75 R HA -0.118 4.225 4.340 0.006 0.000 0.234 75 R C 2.430 178.695 176.300 -0.058 0.000 1.134 75 R CA 1.297 57.387 56.100 -0.017 0.000 0.952 75 R CB -0.637 29.656 30.300 -0.012 0.000 0.850 75 R HN 0.538 nan 8.270 nan 0.000 0.433 76 G N 0.054 108.793 108.800 -0.102 0.000 2.402 76 G HA2 -0.275 3.689 3.960 0.006 0.000 0.216 76 G HA3 -0.275 3.689 3.960 0.006 0.000 0.216 76 G C 1.236 176.020 174.900 -0.194 0.000 1.162 76 G CA 0.212 45.227 45.100 -0.142 0.000 0.777 76 G HN 0.249 nan 8.290 nan 0.000 0.539 77 F N 1.539 121.217 119.950 -0.454 0.000 2.259 77 F HA 0.228 4.760 4.527 0.007 0.000 0.298 77 F C 1.877 177.508 175.800 -0.283 0.000 1.088 77 F CA 1.409 59.137 58.000 -0.452 0.000 1.358 77 F CB 0.186 38.795 39.000 -0.652 0.000 1.040 77 F HN 0.321 nan 8.300 nan 0.000 0.505 78 G N 0.769 109.553 108.800 -0.026 0.000 2.370 78 G HA2 0.106 4.070 3.960 0.006 0.000 0.268 78 G HA3 0.106 4.070 3.960 0.006 0.000 0.268 78 G C -0.306 174.701 174.900 0.180 0.000 1.122 78 G CA -0.032 45.066 45.100 -0.003 0.000 0.963 78 G HN 0.852 nan 8.290 nan 0.000 0.500 79 A N -0.477 122.485 122.820 0.238 0.000 2.469 79 A HA 0.880 5.204 4.320 0.006 0.000 0.299 79 A C -0.041 177.643 177.584 0.168 0.000 1.098 79 A CA -0.659 51.554 52.037 0.293 0.000 0.737 79 A CB 1.194 20.382 19.000 0.313 0.000 1.312 79 A HN 0.415 nan 8.150 nan 0.000 0.414 80 E N 0.620 120.914 120.200 0.157 0.000 2.289 80 E HA 0.459 4.813 4.350 0.006 0.000 0.278 80 E C -0.076 176.535 176.600 0.019 0.000 1.032 80 E CA -0.224 56.205 56.400 0.047 0.000 0.854 80 E CB 1.390 31.141 29.700 0.084 0.000 1.046 80 E HN 0.715 nan 8.360 nan 0.000 0.409 81 A N 3.971 126.727 122.820 -0.107 0.000 2.289 81 A HA 0.482 4.806 4.320 0.006 0.000 0.298 81 A C -1.330 176.135 177.584 -0.200 0.000 1.208 81 A CA -0.232 51.766 52.037 -0.065 0.000 0.845 81 A CB 0.174 19.145 19.000 -0.048 0.000 1.125 81 A HN 0.571 nan 8.150 nan 0.000 0.517 82 Y N 0.631 120.949 120.300 0.030 0.000 2.524 82 Y HA 0.465 5.018 4.550 0.005 0.000 0.347 82 Y C -0.146 175.802 175.900 0.081 0.000 1.005 82 Y CA -0.701 57.445 58.100 0.077 0.000 1.025 82 Y CB 2.418 40.949 38.460 0.119 0.000 1.275 82 Y HN 0.420 nan 8.280 nan 0.000 0.460 83 V N 2.908 123.003 119.914 0.302 0.000 2.394 83 V HA 0.709 4.833 4.120 0.006 0.000 0.282 83 V C -0.194 176.085 176.094 0.308 0.000 1.031 83 V CA -0.722 61.717 62.300 0.231 0.000 0.881 83 V CB 1.036 32.949 31.823 0.149 0.000 0.982 83 V HN 0.826 nan 8.190 nan 0.000 0.451 84 A N 5.836 128.764 122.820 0.181 0.000 2.276 84 A HA 0.829 5.153 4.320 0.006 0.000 0.316 84 A C -0.999 176.746 177.584 0.269 0.000 1.229 84 A CA -0.429 51.636 52.037 0.047 0.000 0.851 84 A CB 0.909 19.792 19.000 -0.195 0.000 1.165 84 A HN 0.781 nan 8.150 nan 0.000 0.513 85 L N 2.183 123.580 121.223 0.289 0.000 2.381 85 L HA 0.742 5.085 4.340 0.006 0.000 0.274 85 L C -0.604 176.250 176.870 -0.027 0.000 0.988 85 L CA -0.514 54.440 54.840 0.189 0.000 0.824 85 L CB 1.804 43.986 42.059 0.206 0.000 1.263 85 L HN 0.550 nan 8.230 nan 0.000 0.410 86 K N 4.940 125.068 120.400 -0.454 0.000 2.307 86 K HA 0.684 5.008 4.320 0.006 0.000 0.263 86 K C -1.500 174.808 176.600 -0.486 0.000 0.973 86 K CA -0.268 55.518 56.287 -0.836 0.000 0.846 86 K CB 0.797 32.303 32.500 -1.657 0.000 1.100 86 K HN 0.699 nan 8.250 nan 0.000 0.438 87 L N 5.539 126.579 121.223 -0.305 0.000 2.352 87 L HA 0.588 4.931 4.340 0.006 0.000 0.269 87 L C -1.974 174.774 176.870 -0.204 0.000 1.034 87 L CA -2.661 52.032 54.840 -0.245 0.000 0.806 87 L CB 1.419 43.347 42.059 -0.219 0.000 1.244 87 L HN 0.550 nan 8.230 nan 0.000 0.447 88 P HA 0.087 nan 4.420 nan 0.000 0.266 88 P C -0.380 176.882 177.300 -0.063 0.000 1.195 88 P CA 0.021 63.072 63.100 -0.082 0.000 0.768 88 P CB 0.384 32.049 31.700 -0.058 0.000 0.838 89 R N -0.846 119.634 120.500 -0.034 0.000 3.875 89 R HA -0.152 4.192 4.340 0.006 0.000 0.321 89 R C -0.113 176.182 176.300 -0.008 0.000 1.196 89 R CA 0.998 57.091 56.100 -0.013 0.000 0.868 89 R CB -2.232 28.062 30.300 -0.009 0.000 1.333 89 R HN 0.649 nan 8.270 nan 0.000 0.522 90 A N -0.088 122.716 122.820 -0.027 0.000 2.414 90 A HA 0.851 5.175 4.320 0.006 0.000 0.306 90 A C -0.032 177.538 177.584 -0.022 0.000 1.054 90 A CA -0.059 51.983 52.037 0.008 0.000 0.724 90 A CB 1.493 20.526 19.000 0.056 0.000 1.267 90 A HN 0.326 nan 8.150 nan 0.000 0.418 91 A N 0.700 123.534 122.820 0.023 0.000 2.466 91 A HA 0.441 4.765 4.320 0.006 0.000 0.238 91 A C -0.265 177.326 177.584 0.012 0.000 1.074 91 A CA -0.121 51.942 52.037 0.042 0.000 0.774 91 A CB -0.230 18.812 19.000 0.070 0.000 1.015 91 A HN 0.836 nan 8.150 nan 0.000 0.498 92 W N 1.078 122.374 121.300 -0.006 0.000 2.314 92 W HA 0.244 4.907 4.660 0.004 0.000 0.339 92 W C 0.864 177.203 176.519 -0.300 0.000 1.293 92 W CA 0.567 57.809 57.345 -0.171 0.000 1.288 92 W CB 0.392 29.716 29.460 -0.226 0.000 1.186 92 W HN 0.460 nan 8.180 nan 0.000 0.566 93 R N 2.879 123.279 120.500 -0.166 0.000 2.637 93 R HA 0.511 4.855 4.340 0.006 0.000 0.291 93 R C -1.455 174.491 176.300 -0.591 0.000 0.963 93 R CA -1.477 54.419 56.100 -0.340 0.000 0.901 93 R CB 1.179 31.264 30.300 -0.358 0.000 1.160 93 R HN 0.318 nan 8.270 nan 0.000 0.457 94 F N 2.272 121.981 119.950 -0.402 0.000 2.477 94 F HA 0.463 4.993 4.527 0.005 0.000 0.335 94 F C -0.315 175.282 175.800 -0.339 0.000 1.130 94 F CA -0.636 57.215 58.000 -0.248 0.000 0.948 94 F CB 1.196 39.956 39.000 -0.399 0.000 1.154 94 F HN 0.281 nan 8.300 nan 0.000 0.439 95 F N 4.069 124.226 119.950 0.345 0.000 2.403 95 F HA 0.472 5.002 4.527 0.005 0.000 0.355 95 F C -2.326 173.578 175.800 0.174 0.000 1.119 95 F CA -2.765 55.363 58.000 0.215 0.000 1.007 95 F CB 1.140 40.192 39.000 0.087 0.000 1.194 95 F HN 0.222 nan 8.300 nan 0.000 0.443 96 P HA -0.040 nan 4.420 nan 0.000 0.266 96 P C 1.059 178.335 177.300 -0.041 0.000 1.193 96 P CA 0.138 63.120 63.100 -0.196 0.000 0.770 96 P CB 0.863 32.446 31.700 -0.196 0.000 0.836 97 V N 2.396 122.244 119.914 -0.111 0.000 2.469 97 V HA -0.280 3.844 4.120 0.006 0.000 0.251 97 V C 2.037 178.098 176.094 -0.055 0.000 1.064 97 V CA 1.972 64.208 62.300 -0.107 0.000 1.066 97 V CB -1.164 30.561 31.823 -0.163 0.000 0.667 97 V HN 0.591 nan 8.190 nan 0.000 0.461 98 Q N -1.105 118.674 119.800 -0.035 0.000 2.364 98 Q HA -0.091 4.252 4.340 0.006 0.000 0.209 98 Q C 1.995 178.024 176.000 0.049 0.000 0.977 98 Q CA 1.318 57.127 55.803 0.009 0.000 0.885 98 Q CB -0.292 28.442 28.738 -0.008 0.000 0.941 98 Q HN 0.649 nan 8.270 nan 0.000 0.464 99 M N -0.365 119.278 119.600 0.071 0.000 2.509 99 M HA 0.137 4.620 4.480 0.006 0.000 0.250 99 M C -0.539 175.835 176.300 0.123 0.000 1.132 99 M CA 0.077 55.449 55.300 0.119 0.000 1.080 99 M CB 0.603 33.316 32.600 0.188 0.000 1.408 99 M HN 0.075 nan 8.290 nan 0.000 0.484 100 L N 1.872 123.156 121.223 0.103 0.000 2.453 100 L HA 0.085 4.429 4.340 0.006 0.000 0.272 100 L C 0.380 177.345 176.870 0.160 0.000 1.182 100 L CA 0.123 55.025 54.840 0.104 0.000 0.858 100 L CB 0.275 42.392 42.059 0.096 0.000 1.120 100 L HN 0.188 nan 8.230 nan 0.000 0.474 101 E N 3.717 123.970 120.200 0.089 0.000 2.229 101 E HA 0.170 4.524 4.350 0.006 0.000 0.283 101 E C -0.632 175.979 176.600 0.017 0.000 1.030 101 E CA -0.669 55.757 56.400 0.042 0.000 0.836 101 E CB 0.713 30.398 29.700 -0.026 0.000 1.068 101 E HN 0.416 nan 8.360 nan 0.000 0.401 102 R N 2.646 123.113 120.500 -0.055 0.000 2.390 102 R HA 0.181 4.525 4.340 0.006 0.000 0.291 102 R C 0.503 176.665 176.300 -0.229 0.000 1.070 102 R CA -0.130 55.781 56.100 -0.314 0.000 1.014 102 R CB 1.148 31.276 30.300 -0.286 0.000 1.007 102 R HN 0.622 nan 8.270 nan 0.000 0.466 103 T N -2.157 112.235 114.554 -0.270 0.000 2.797 103 T HA 0.186 4.540 4.350 0.006 0.000 0.267 103 T C 1.168 175.787 174.700 -0.135 0.000 0.986 103 T CA -0.876 61.145 62.100 -0.132 0.000 0.999 103 T CB 0.936 69.786 68.868 -0.031 0.000 1.508 103 T HN 0.466 nan 8.240 nan 0.000 0.595 104 E N 1.198 121.357 120.200 -0.069 0.000 2.081 104 E HA -0.252 4.102 4.350 0.006 0.000 0.235 104 E C 1.632 178.177 176.600 -0.090 0.000 1.043 104 E CA 2.416 58.779 56.400 -0.061 0.000 0.924 104 E CB -0.185 29.497 29.700 -0.031 0.000 0.821 104 E HN 0.798 nan 8.360 nan 0.000 0.517 105 K N -0.073 120.282 120.400 -0.076 0.000 2.438 105 K HA 0.213 4.536 4.320 0.006 0.000 0.206 105 K C 0.235 176.785 176.600 -0.085 0.000 1.081 105 K CA -0.077 56.166 56.287 -0.074 0.000 1.053 105 K CB 0.562 33.045 32.500 -0.028 0.000 0.908 105 K HN 0.021 nan 8.250 nan 0.000 0.556 106 N N -0.205 118.426 118.700 -0.115 0.000 3.002 106 N HA 0.525 5.269 4.740 0.006 0.000 0.331 106 N C -1.477 173.855 175.510 -0.297 0.000 1.384 106 N CA -0.891 52.138 53.050 -0.035 0.000 0.780 106 N CB 0.939 39.531 38.487 0.175 0.000 1.492 106 N HN -0.130 nan 8.380 nan 0.000 0.608 107 F N -0.047 119.922 119.950 0.033 0.000 2.593 107 F HA 0.532 5.063 4.527 0.007 0.000 0.320 107 F C -0.341 175.371 175.800 -0.146 0.000 1.060 107 F CA -0.741 57.233 58.000 -0.042 0.000 0.940 107 F CB 1.993 40.973 39.000 -0.033 0.000 1.268 107 F HN 0.332 nan 8.300 nan 0.000 0.475 108 K N 1.125 121.489 120.400 -0.060 0.000 2.551 108 K HA 0.746 5.070 4.320 0.006 0.000 0.269 108 K C -2.013 174.446 176.600 -0.236 0.000 0.949 108 K CA -0.754 55.342 56.287 -0.319 0.000 0.849 108 K CB 2.432 34.498 32.500 -0.722 0.000 1.411 108 K HN 0.642 nan 8.250 nan 0.000 0.432 109 I N 3.044 123.439 120.570 -0.292 0.000 2.420 109 I HA 0.212 4.386 4.170 0.006 0.000 0.282 109 I C -0.839 175.146 176.117 -0.220 0.000 1.019 109 I CA -0.628 60.496 61.300 -0.293 0.000 1.130 109 I CB 1.335 39.038 38.000 -0.494 0.000 1.262 109 I HN 0.806 nan 8.210 nan 0.000 0.454 110 D N 4.479 124.789 120.400 -0.149 0.000 2.588 110 D HA 0.132 4.776 4.640 0.006 0.000 0.268 110 D C 0.928 177.213 176.300 -0.024 0.000 1.176 110 D CA -0.642 53.297 54.000 -0.101 0.000 1.080 110 D CB 0.411 41.153 40.800 -0.097 0.000 1.186 110 D HN 0.571 nan 8.370 nan 0.000 0.619 111 E N -0.577 119.611 120.200 -0.020 0.000 2.333 111 E HA -0.191 4.162 4.350 0.006 0.000 0.198 111 E C 1.413 178.054 176.600 0.068 0.000 1.007 111 E CA 1.330 57.743 56.400 0.021 0.000 0.845 111 E CB -0.333 29.362 29.700 -0.008 0.000 0.766 111 E HN 0.370 nan 8.360 nan 0.000 0.507 112 S N 0.347 116.072 115.700 0.043 0.000 2.446 112 S HA 0.000 4.474 4.470 0.006 0.000 0.225 112 S C 1.949 176.597 174.600 0.079 0.000 1.016 112 S CA 0.529 58.760 58.200 0.052 0.000 0.943 112 S CB 0.197 63.413 63.200 0.026 0.000 0.786 112 S HN 0.178 nan 8.310 nan 0.000 0.508 113 V N 0.125 120.091 119.914 0.088 0.000 2.949 113 V HA 0.108 4.232 4.120 0.006 0.000 0.245 113 V C 2.001 178.250 176.094 0.259 0.000 1.086 113 V CA 0.808 63.183 62.300 0.125 0.000 1.097 113 V CB -0.945 30.902 31.823 0.040 0.000 0.762 113 V HN 0.535 nan 8.190 nan 0.000 0.470 114 Y N 2.713 123.082 120.300 0.114 0.000 2.114 114 Y HA -0.196 4.357 4.550 0.005 0.000 0.282 114 Y C -0.279 175.792 175.900 0.285 0.000 1.165 114 Y CA 2.327 60.579 58.100 0.254 0.000 1.148 114 Y CB -1.374 37.145 38.460 0.099 0.000 0.972 114 Y HN 0.314 nan 8.280 nan 0.000 0.504 115 P HA -0.113 nan 4.420 nan 0.000 0.230 115 P C 1.230 178.517 177.300 -0.021 0.000 1.158 115 P CA 1.393 64.520 63.100 0.046 0.000 0.769 115 P CB -0.129 31.632 31.700 0.102 0.000 0.807 116 L N -2.084 119.163 121.223 0.040 0.000 2.492 116 L HA 0.115 4.459 4.340 0.006 0.000 0.223 116 L C 1.450 178.250 176.870 -0.118 0.000 1.132 116 L CA -0.061 54.784 54.840 0.008 0.000 0.850 116 L CB -1.071 41.037 42.059 0.081 0.000 0.966 116 L HN -0.010 nan 8.230 nan 0.000 0.454 117 G N 0.667 109.279 108.800 -0.314 0.000 2.491 117 G HA2 0.320 4.284 3.960 0.006 0.000 0.238 117 G HA3 0.320 4.284 3.960 0.006 0.000 0.238 117 G C -0.350 174.260 174.900 -0.484 0.000 1.277 117 G CA -0.468 44.101 45.100 -0.884 0.000 0.851 117 G HN -0.098 nan 8.290 nan 0.000 0.573 118 L N 1.004 122.014 121.223 -0.355 0.000 2.417 118 L HA 0.271 4.615 4.340 0.006 0.000 0.268 118 L C 0.985 177.825 176.870 -0.050 0.000 1.158 118 L CA 0.224 54.974 54.840 -0.151 0.000 0.819 118 L CB 0.924 42.939 42.059 -0.073 0.000 1.112 118 L HN 0.597 nan 8.230 nan 0.000 0.458 119 E N 1.048 121.214 120.200 -0.056 0.000 2.280 119 E HA 0.188 4.542 4.350 0.006 0.000 0.261 119 E C 1.070 177.651 176.600 -0.032 0.000 1.088 119 E CA -0.497 55.912 56.400 0.015 0.000 0.915 119 E CB 1.376 30.993 29.700 -0.139 0.000 1.141 119 E HN 0.543 nan 8.360 nan 0.000 0.433 120 I N 1.202 121.787 120.570 0.025 0.000 2.286 120 I HA -0.255 3.919 4.170 0.006 0.000 0.248 120 I C 1.998 178.019 176.117 -0.159 0.000 1.115 120 I CA 1.426 62.606 61.300 -0.199 0.000 1.392 120 I CB 0.001 38.007 38.000 0.009 0.000 1.065 120 I HN 0.626 nan 8.210 nan 0.000 0.418 121 A N 0.261 123.035 122.820 -0.077 0.000 1.933 121 A HA -0.250 4.074 4.320 0.006 0.000 0.218 121 A C 2.106 179.634 177.584 -0.093 0.000 1.175 121 A CA 1.938 53.964 52.037 -0.019 0.000 0.628 121 A CB -0.613 18.432 19.000 0.075 0.000 0.814 121 A HN 0.588 nan 8.150 nan 0.000 0.444 122 E N -0.472 119.649 120.200 -0.131 0.000 2.107 122 E HA -0.079 4.275 4.350 0.006 0.000 0.191 122 E C 1.923 178.439 176.600 -0.139 0.000 0.982 122 E CA 1.046 57.371 56.400 -0.125 0.000 0.809 122 E CB -0.224 29.409 29.700 -0.111 0.000 0.756 122 E HN 0.384 nan 8.360 nan 0.000 0.459 123 V N 1.360 121.132 119.914 -0.237 0.000 2.343 123 V HA -0.258 3.865 4.120 0.006 0.000 0.247 123 V C 2.206 178.241 176.094 -0.098 0.000 1.051 123 V CA 1.925 64.046 62.300 -0.299 0.000 1.036 123 V CB -0.541 30.819 31.823 -0.773 0.000 0.654 123 V HN 0.327 nan 8.190 nan 0.000 0.451 124 A N -0.705 122.086 122.820 -0.049 0.000 2.169 124 A HA 0.361 4.685 4.320 0.006 0.000 0.212 124 A C 1.951 179.468 177.584 -0.112 0.000 1.153 124 A CA 0.987 53.025 52.037 0.001 0.000 0.756 124 A CB -0.506 18.482 19.000 -0.019 0.000 0.813 124 A HN 1.280 nan 8.150 nan 0.000 0.471 125 G N -0.496 108.233 108.800 -0.118 0.000 2.221 125 G HA2 -0.256 3.708 3.960 0.006 0.000 0.265 125 G HA3 -0.256 3.708 3.960 0.006 0.000 0.265 125 G C 0.094 174.851 174.900 -0.239 0.000 1.041 125 G CA 0.864 45.869 45.100 -0.159 0.000 0.807 125 G HN 0.609 nan 8.290 nan 0.000 0.502 126 K N -1.460 118.807 120.400 -0.223 0.000 2.346 126 K HA 0.736 5.060 4.320 0.006 0.000 0.238 126 K C -0.048 176.394 176.600 -0.263 0.000 1.039 126 K CA -1.058 55.076 56.287 -0.256 0.000 0.861 126 K CB 1.149 33.597 32.500 -0.088 0.000 1.278 126 K HN 0.019 nan 8.250 nan 0.000 0.460 127 F N 0.523 120.498 119.950 0.042 0.000 2.378 127 F HA 0.365 4.896 4.527 0.006 0.000 0.319 127 F C 0.091 175.985 175.800 0.156 0.000 1.155 127 F CA -0.303 57.744 58.000 0.078 0.000 1.157 127 F CB 0.482 39.504 39.000 0.037 0.000 1.252 127 F HN 0.258 nan 8.300 nan 0.000 0.550 128 F N 1.559 121.630 119.950 0.203 0.000 2.547 128 F HA 0.430 4.960 4.527 0.005 0.000 0.316 128 F C -0.471 175.388 175.800 0.099 0.000 1.121 128 F CA -0.600 57.468 58.000 0.114 0.000 0.911 128 F CB 1.370 40.416 39.000 0.077 0.000 1.179 128 F HN 0.422 nan 8.300 nan 0.000 0.443 129 Q N 0.000 119.485 119.800 -0.525 0.000 2.315 129 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 129 Q CA 0.000 55.603 55.803 -0.333 0.000 1.022 129 Q CB 0.000 28.606 28.738 -0.220 0.000 1.108 129 Q HN 0.000 nan 8.270 nan 0.000 0.481