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 2eiu_1_C DATA FIRST_RESID 3 DATA SEQUENCE AIFTHEGKVE GVPGNYPLTA ENLFRIGLAL CTLWILDKEI EEPTLSIPET DATA SEQUENCE NFVTLALSVG FMNAGGSVNV GKGGDIKLFL QKGEIYVLEF QPLSETDIKK DATA SEQUENCE LESILFXXXX IPKKTGEDIG SFKC 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.683 177.584 0.165 0.000 1.274 3 A CA 0.000 52.133 52.037 0.159 0.000 0.836 3 A CB 0.000 19.079 19.000 0.132 0.000 0.831 4 I N 0.475 121.050 120.570 0.008 0.000 3.746 4 I HA 0.276 4.446 4.170 -0.000 0.000 0.262 4 I C -0.170 175.765 176.117 -0.303 0.000 1.153 4 I CA 0.147 61.294 61.300 -0.255 0.000 1.395 4 I CB 0.100 37.772 38.000 -0.546 0.000 1.589 4 I HN 0.559 nan 8.210 nan 0.000 0.441 5 F N 2.413 122.416 119.950 0.088 0.000 2.384 5 F HA 0.295 4.822 4.527 -0.000 0.000 0.338 5 F C 1.201 177.051 175.800 0.084 0.000 1.103 5 F CA -0.898 57.154 58.000 0.086 0.000 1.157 5 F CB 0.734 39.784 39.000 0.083 0.000 1.167 5 F HN -0.018 nan 8.300 nan 0.000 0.529 6 T N -1.522 113.182 114.554 0.250 0.000 2.770 6 T HA 0.079 4.429 4.350 -0.000 0.000 0.281 6 T C 1.334 176.116 174.700 0.136 0.000 0.981 6 T CA -0.318 61.880 62.100 0.163 0.000 0.955 6 T CB 0.503 69.401 68.868 0.050 0.000 1.060 6 T HN 0.754 nan 8.240 nan 0.000 0.531 7 H N -0.422 118.712 119.070 0.106 0.000 2.543 7 H HA 0.053 4.609 4.556 -0.000 0.000 0.286 7 H C 0.883 176.255 175.328 0.074 0.000 1.037 7 H CA 1.273 57.371 56.048 0.082 0.000 1.250 7 H CB -0.262 29.537 29.762 0.061 0.000 1.373 7 H HN 0.831 nan 8.280 nan 0.000 0.580 8 E N 0.035 120.014 120.200 -0.368 0.000 2.481 8 E HA 0.210 4.560 4.350 -0.000 0.000 0.198 8 E C 1.013 177.580 176.600 -0.054 0.000 1.027 8 E CA 0.181 56.444 56.400 -0.228 0.000 0.900 8 E CB 0.675 30.188 29.700 -0.312 0.000 0.993 8 E HN 0.658 nan 8.360 nan 0.000 0.482 9 G N 2.008 110.821 108.800 0.023 0.000 2.176 9 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.253 9 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.253 9 G C 0.217 175.260 174.900 0.238 0.000 0.979 9 G CA 0.268 45.415 45.100 0.078 0.000 0.641 9 G HN 0.164 nan 8.290 nan 0.000 0.530 10 K N -0.637 119.885 120.400 0.203 0.000 2.148 10 K HA 0.718 5.038 4.320 -0.000 0.000 0.239 10 K C -0.190 176.571 176.600 0.270 0.000 1.018 10 K CA -0.684 55.736 56.287 0.222 0.000 0.923 10 K CB 1.992 34.543 32.500 0.085 0.000 1.117 10 K HN 0.057 nan 8.250 nan 0.000 0.477 11 V N 1.938 121.965 119.914 0.188 0.000 2.483 11 V HA 0.263 4.383 4.120 -0.000 0.000 0.297 11 V C -0.800 175.328 176.094 0.056 0.000 1.027 11 V CA -0.692 61.661 62.300 0.088 0.000 0.855 11 V CB 1.339 33.207 31.823 0.074 0.000 0.995 11 V HN 0.726 nan 8.190 nan 0.000 0.424 12 E N 2.473 122.699 120.200 0.043 0.000 2.336 12 E HA 0.903 5.253 4.350 -0.000 0.000 0.267 12 E C -0.003 176.624 176.600 0.045 0.000 0.906 12 E CA -0.743 55.693 56.400 0.059 0.000 0.781 12 E CB 2.868 32.608 29.700 0.067 0.000 1.261 12 E HN 0.942 nan 8.360 nan 0.000 0.436 13 G N -0.392 108.444 108.800 0.061 0.000 2.341 13 G HA2 0.176 4.136 3.960 -0.000 0.000 0.293 13 G HA3 0.176 4.136 3.960 -0.000 0.000 0.293 13 G C -1.596 173.311 174.900 0.013 0.000 1.298 13 G CA -0.939 44.183 45.100 0.036 0.000 0.868 13 G HN 0.321 nan 8.290 nan 0.000 0.540 14 V N 2.071 121.976 119.914 -0.016 0.000 2.432 14 V HA 0.392 4.512 4.120 -0.000 0.000 0.271 14 V C -1.809 174.209 176.094 -0.127 0.000 1.046 14 V CA -1.079 61.178 62.300 -0.071 0.000 0.945 14 V CB 1.409 33.208 31.823 -0.039 0.000 0.992 14 V HN 0.530 nan 8.190 nan 0.000 0.471 15 P HA 0.159 nan 4.420 nan 0.000 0.260 15 P C 0.988 178.217 177.300 -0.118 0.000 1.172 15 P CA 1.587 64.552 63.100 -0.225 0.000 0.760 15 P CB 0.429 31.861 31.700 -0.448 0.000 0.773 16 G N 2.387 111.205 108.800 0.030 0.000 2.254 16 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.225 16 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.225 16 G C 0.194 175.112 174.900 0.030 0.000 1.003 16 G CA -0.455 44.629 45.100 -0.028 0.000 0.622 16 G HN 0.530 nan 8.290 nan 0.000 0.507 17 N N -0.029 118.686 118.700 0.026 0.000 2.405 17 N HA 0.496 5.236 4.740 -0.000 0.000 0.299 17 N C -0.361 175.206 175.510 0.095 0.000 1.075 17 N CA -0.602 52.486 53.050 0.063 0.000 0.884 17 N CB 1.097 39.609 38.487 0.042 0.000 1.194 17 N HN 0.258 nan 8.380 nan 0.000 0.491 18 Y N 3.392 123.705 120.300 0.023 0.000 2.904 18 Y HA -0.025 4.525 4.550 -0.000 0.000 0.336 18 Y C -0.848 175.061 175.900 0.013 0.000 1.263 18 Y CA -0.367 57.746 58.100 0.021 0.000 1.547 18 Y CB 0.728 39.197 38.460 0.015 0.000 1.272 18 Y HN 0.513 nan 8.280 nan 0.000 0.596 19 P HA -0.004 nan 4.420 nan 0.000 0.249 19 P C -0.138 176.890 177.300 -0.454 0.000 1.229 19 P CA 0.807 63.335 63.100 -0.954 0.000 0.788 19 P CB 0.120 31.406 31.700 -0.691 0.000 1.072 20 L N 0.919 122.035 121.223 -0.178 0.000 3.035 20 L HA 0.180 4.520 4.340 -0.000 0.000 0.232 20 L C 0.883 177.795 176.870 0.069 0.000 1.341 20 L CA -0.262 54.547 54.840 -0.052 0.000 1.177 20 L CB -0.648 41.407 42.059 -0.006 0.000 1.555 20 L HN -0.016 nan 8.230 nan 0.000 0.473 21 T N -4.196 110.380 114.554 0.037 0.000 2.918 21 T HA 0.504 4.854 4.350 -0.000 0.000 0.283 21 T C 1.374 176.151 174.700 0.128 0.000 1.001 21 T CA -0.078 62.117 62.100 0.159 0.000 1.041 21 T CB 2.517 71.480 68.868 0.159 0.000 1.028 21 T HN 0.173 nan 8.240 nan 0.000 0.511 22 A N 1.119 124.071 122.820 0.220 0.000 1.865 22 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 22 A C 2.305 179.928 177.584 0.065 0.000 1.191 22 A CA 1.295 53.363 52.037 0.051 0.000 0.623 22 A CB -0.872 18.219 19.000 0.152 0.000 0.826 22 A HN 0.879 nan 8.150 nan 0.000 0.444 23 E N -0.191 120.072 120.200 0.104 0.000 2.110 23 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 23 E C 1.809 178.526 176.600 0.195 0.000 0.988 23 E CA 1.546 58.035 56.400 0.149 0.000 0.804 23 E CB -0.534 29.241 29.700 0.124 0.000 0.745 23 E HN 0.706 nan 8.360 nan 0.000 0.458 24 N N 0.376 119.145 118.700 0.114 0.000 2.216 24 N HA -0.041 4.699 4.740 -0.000 0.000 0.183 24 N C 1.873 177.380 175.510 -0.006 0.000 1.017 24 N CA 0.461 53.535 53.050 0.041 0.000 0.861 24 N CB -0.082 38.334 38.487 -0.118 0.000 0.986 24 N HN 0.051 nan 8.380 nan 0.000 0.428 25 L N -0.662 120.557 121.223 -0.007 0.000 2.093 25 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 25 L C 1.923 178.826 176.870 0.056 0.000 1.085 25 L CA 0.736 55.569 54.840 -0.013 0.000 0.755 25 L CB -0.479 41.536 42.059 -0.073 0.000 0.904 25 L HN 0.209 nan 8.230 nan 0.000 0.435 26 F N 1.108 121.031 119.950 -0.046 0.000 2.069 26 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 26 F C 2.676 178.479 175.800 0.004 0.000 1.113 26 F CA 1.604 59.593 58.000 -0.018 0.000 1.214 26 F CB -0.282 38.709 39.000 -0.014 0.000 0.978 26 F HN -0.106 nan 8.300 nan 0.000 0.474 27 R N 0.328 120.766 120.500 -0.104 0.000 2.081 27 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 27 R C 2.369 178.580 176.300 -0.148 0.000 1.131 27 R CA 1.906 57.889 56.100 -0.196 0.000 0.960 27 R CB -0.736 29.552 30.300 -0.019 0.000 0.856 27 R HN 0.378 nan 8.270 nan 0.000 0.436 28 I N 0.409 120.931 120.570 -0.081 0.000 2.163 28 I HA -0.219 3.951 4.170 -0.000 0.000 0.243 28 I C 2.588 178.672 176.117 -0.055 0.000 1.085 28 I CA 1.595 62.862 61.300 -0.054 0.000 1.347 28 I CB -0.741 37.232 38.000 -0.046 0.000 1.044 28 I HN 0.326 nan 8.210 nan 0.000 0.408 29 G N 0.930 109.702 108.800 -0.046 0.000 2.418 29 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 29 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 29 G C 1.716 176.599 174.900 -0.028 0.000 1.158 29 G CA 0.503 45.626 45.100 0.038 0.000 0.771 29 G HN 0.262 nan 8.290 nan 0.000 0.545 30 L N 0.603 121.687 121.223 -0.231 0.000 2.046 30 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 30 L C 3.428 180.201 176.870 -0.161 0.000 1.077 30 L CA 1.094 55.764 54.840 -0.282 0.000 0.747 30 L CB -0.393 41.402 42.059 -0.439 0.000 0.896 30 L HN 0.319 nan 8.230 nan 0.000 0.432 31 A N -0.082 122.677 122.820 -0.102 0.000 1.902 31 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 31 A C 2.256 179.853 177.584 0.023 0.000 1.181 31 A CA 1.344 53.364 52.037 -0.028 0.000 0.623 31 A CB -0.661 18.347 19.000 0.014 0.000 0.818 31 A HN 0.334 nan 8.150 nan 0.000 0.443 32 L N -1.015 120.230 121.223 0.038 0.000 1.994 32 L HA -0.256 4.083 4.340 -0.000 0.000 0.208 32 L C 2.859 179.845 176.870 0.194 0.000 1.071 32 L CA 1.625 56.540 54.840 0.126 0.000 0.745 32 L CB -0.621 41.458 42.059 0.034 0.000 0.892 32 L HN 0.657 nan 8.230 nan 0.000 0.431 33 C N -0.316 118.946 119.300 -0.064 0.000 2.429 33 C HA -0.188 4.272 4.460 -0.000 0.000 0.277 33 C C 2.960 177.877 174.990 -0.122 0.000 1.262 33 C CA 1.780 60.539 59.018 -0.433 0.000 1.733 33 C CB -0.755 26.393 27.740 -0.987 0.000 2.010 33 C HN 0.548 nan 8.230 nan 0.000 0.483 34 T N 1.190 115.691 114.554 -0.088 0.000 2.720 34 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 34 T C 1.576 176.287 174.700 0.019 0.000 1.037 34 T CA 1.711 63.786 62.100 -0.043 0.000 1.144 34 T CB -0.458 68.381 68.868 -0.048 0.000 0.864 34 T HN 0.542 nan 8.240 nan 0.000 0.444 35 L N 0.034 121.306 121.223 0.080 0.000 2.017 35 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 35 L C 2.222 179.114 176.870 0.036 0.000 1.073 35 L CA 1.682 56.559 54.840 0.062 0.000 0.745 35 L CB -0.711 41.418 42.059 0.117 0.000 0.894 35 L HN 0.407 nan 8.230 nan 0.000 0.432 36 W N -0.341 120.935 121.300 -0.039 0.000 2.363 36 W HA -0.178 4.482 4.660 0.000 0.000 0.296 36 W C 2.463 178.961 176.519 -0.036 0.000 1.212 36 W CA 1.433 58.766 57.345 -0.019 0.000 1.260 36 W CB -0.090 29.383 29.460 0.022 0.000 1.131 36 W HN 0.240 nan 8.180 nan 0.000 0.530 37 I N -0.138 120.505 120.570 0.121 0.000 2.163 37 I HA -0.322 3.848 4.170 -0.000 0.000 0.240 37 I C 2.293 178.406 176.117 -0.007 0.000 1.081 37 I CA 1.196 62.518 61.300 0.037 0.000 1.353 37 I CB -0.640 37.356 38.000 -0.006 0.000 1.054 37 I HN -0.133 nan 8.210 nan 0.000 0.407 38 L N -0.258 120.951 121.223 -0.023 0.000 2.127 38 L HA -0.121 4.219 4.340 -0.000 0.000 0.203 38 L C 2.006 178.835 176.870 -0.068 0.000 1.080 38 L CA 1.259 56.075 54.840 -0.041 0.000 0.768 38 L CB -0.425 41.613 42.059 -0.036 0.000 0.924 38 L HN 0.221 nan 8.230 nan 0.000 0.444 39 D N -0.276 120.061 120.400 -0.105 0.000 2.259 39 D HA -0.105 4.535 4.640 -0.000 0.000 0.216 39 D C 1.987 178.165 176.300 -0.203 0.000 0.961 39 D CA 0.752 54.660 54.000 -0.153 0.000 0.878 39 D CB 0.385 41.069 40.800 -0.192 0.000 1.009 39 D HN -0.162 nan 8.370 nan 0.000 0.490 40 K N 0.626 120.858 120.400 -0.280 0.000 2.305 40 K HA 0.148 4.468 4.320 -0.000 0.000 0.199 40 K C -0.057 176.463 176.600 -0.133 0.000 1.047 40 K CA 0.283 56.383 56.287 -0.312 0.000 0.976 40 K CB 0.119 32.247 32.500 -0.620 0.000 0.765 40 K HN 0.154 nan 8.250 nan 0.000 0.474 41 E N 0.224 120.377 120.200 -0.078 0.000 2.553 41 E HA -0.195 4.155 4.350 -0.000 0.000 0.264 41 E C -0.863 175.744 176.600 0.010 0.000 1.068 41 E CA 0.202 56.585 56.400 -0.029 0.000 0.774 41 E CB -1.154 28.525 29.700 -0.035 0.000 1.349 41 E HN 0.102 nan 8.360 nan 0.000 0.404 42 I N 1.477 122.078 120.570 0.053 0.000 2.359 42 I HA 0.035 4.205 4.170 -0.000 0.000 0.284 42 I C 1.747 177.912 176.117 0.080 0.000 1.018 42 I CA 0.056 61.417 61.300 0.101 0.000 1.173 42 I CB 0.909 39.044 38.000 0.226 0.000 1.326 42 I HN 0.199 nan 8.210 nan 0.000 0.462 43 E N 5.329 125.555 120.200 0.045 0.000 2.153 43 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 43 E C -0.175 176.433 176.600 0.015 0.000 0.988 43 E CA 1.081 57.494 56.400 0.022 0.000 0.811 43 E CB 0.228 29.934 29.700 0.011 0.000 0.746 43 E HN 0.586 nan 8.360 nan 0.000 0.466 44 E N 1.891 122.110 120.200 0.032 0.000 3.037 44 E HA 0.269 4.619 4.350 -0.000 0.000 0.220 44 E C -2.496 174.139 176.600 0.058 0.000 1.142 44 E CA -2.054 54.360 56.400 0.023 0.000 0.888 44 E CB 1.427 31.141 29.700 0.023 0.000 1.329 44 E HN 0.190 nan 8.360 nan 0.000 0.409 45 P HA -0.012 nan 4.420 nan 0.000 0.270 45 P C -0.275 177.158 177.300 0.222 0.000 1.223 45 P CA 0.055 63.242 63.100 0.146 0.000 0.785 45 P CB 0.591 32.384 31.700 0.155 0.000 0.923 46 T N -0.638 114.005 114.554 0.148 0.000 2.848 46 T HA 0.598 4.948 4.350 -0.000 0.000 0.285 46 T C -0.909 173.679 174.700 -0.187 0.000 0.995 46 T CA -0.850 61.293 62.100 0.072 0.000 0.970 46 T CB 0.800 69.662 68.868 -0.010 0.000 0.976 46 T HN 0.239 nan 8.240 nan 0.000 0.441 47 L N 2.502 123.460 121.223 -0.440 0.000 2.296 47 L HA 0.767 5.107 4.340 -0.000 0.000 0.286 47 L C -0.111 176.495 176.870 -0.440 0.000 1.023 47 L CA -0.227 54.174 54.840 -0.733 0.000 0.812 47 L CB 1.949 43.128 42.059 -1.467 0.000 1.223 47 L HN 0.853 nan 8.230 nan 0.000 0.421 48 S N 6.453 121.931 115.700 -0.370 0.000 2.448 48 S HA 0.604 5.074 4.470 -0.000 0.000 0.320 48 S C -0.278 174.130 174.600 -0.319 0.000 1.071 48 S CA -0.836 57.178 58.200 -0.309 0.000 1.113 48 S CB -0.117 62.922 63.200 -0.268 0.000 0.972 48 S HN 0.609 nan 8.310 nan 0.000 0.465 49 I N 3.592 124.004 120.570 -0.263 0.000 2.488 49 I HA 0.586 4.756 4.170 -0.000 0.000 0.299 49 I C -1.750 174.247 176.117 -0.199 0.000 0.984 49 I CA -2.573 58.595 61.300 -0.220 0.000 1.250 49 I CB 1.728 39.660 38.000 -0.114 0.000 1.389 49 I HN 0.351 nan 8.210 nan 0.000 0.488 50 P HA -0.054 nan 4.420 nan 0.000 0.222 50 P C -0.148 177.101 177.300 -0.084 0.000 1.153 50 P CA 1.254 64.267 63.100 -0.147 0.000 0.798 50 P CB 0.271 31.884 31.700 -0.145 0.000 0.796 51 E N -1.440 118.725 120.200 -0.058 0.000 2.439 51 E HA 0.373 4.723 4.350 -0.000 0.000 0.279 51 E C -1.328 175.293 176.600 0.035 0.000 1.077 51 E CA -0.935 55.458 56.400 -0.012 0.000 0.849 51 E CB 0.609 30.299 29.700 -0.017 0.000 1.408 51 E HN -0.195 nan 8.360 nan 0.000 0.457 52 T N 0.305 114.899 114.554 0.065 0.000 2.770 52 T HA 0.632 4.982 4.350 -0.000 0.000 0.297 52 T C -0.639 174.110 174.700 0.081 0.000 0.997 52 T CA -0.609 61.548 62.100 0.095 0.000 0.949 52 T CB -0.123 68.819 68.868 0.122 0.000 0.941 52 T HN 0.623 nan 8.240 nan 0.000 0.457 53 N N 1.841 120.596 118.700 0.092 0.000 2.972 53 N HA 0.379 5.119 4.740 -0.000 0.000 0.262 53 N C 0.265 175.863 175.510 0.147 0.000 1.478 53 N CA -1.410 51.721 53.050 0.136 0.000 0.841 53 N CB 0.233 38.834 38.487 0.191 0.000 1.512 53 N HN 0.244 nan 8.380 nan 0.000 0.548 54 F N 0.564 120.541 119.950 0.046 0.000 2.087 54 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 54 F C 1.457 177.278 175.800 0.035 0.000 1.100 54 F CA 1.799 59.810 58.000 0.020 0.000 1.226 54 F CB -0.273 38.722 39.000 -0.008 0.000 0.983 54 F HN 0.246 nan 8.300 nan 0.000 0.479 55 V N 0.430 120.351 119.914 0.011 0.000 2.270 55 V HA -0.313 3.807 4.120 -0.000 0.000 0.245 55 V C 2.644 178.692 176.094 -0.078 0.000 1.043 55 V CA 2.471 64.722 62.300 -0.082 0.000 1.014 55 V CB -1.359 30.575 31.823 0.185 0.000 0.645 55 V HN 0.644 nan 8.190 nan 0.000 0.447 56 T N -1.613 112.946 114.554 0.009 0.000 2.867 56 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 56 T C 1.834 176.536 174.700 0.003 0.000 1.057 56 T CA 1.264 63.370 62.100 0.010 0.000 1.136 56 T CB -0.384 68.501 68.868 0.027 0.000 0.874 56 T HN 0.360 nan 8.240 nan 0.000 0.466 57 L N 0.633 121.832 121.223 -0.040 0.000 2.179 57 L HA 0.197 4.537 4.340 -0.000 0.000 0.208 57 L C 3.291 180.103 176.870 -0.096 0.000 1.096 57 L CA 0.903 55.702 54.840 -0.068 0.000 0.779 57 L CB -0.669 41.324 42.059 -0.110 0.000 0.922 57 L HN 0.372 nan 8.230 nan 0.000 0.443 58 A N 0.175 122.872 122.820 -0.205 0.000 1.930 58 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 58 A C 2.200 179.776 177.584 -0.014 0.000 1.175 58 A CA 1.378 53.302 52.037 -0.190 0.000 0.627 58 A CB -0.546 18.182 19.000 -0.454 0.000 0.815 58 A HN 0.314 nan 8.150 nan 0.000 0.443 59 L N 0.030 121.242 121.223 -0.018 0.000 2.017 59 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 59 L C 2.495 179.430 176.870 0.108 0.000 1.073 59 L CA 2.610 57.485 54.840 0.058 0.000 0.745 59 L CB -0.585 41.521 42.059 0.078 0.000 0.894 59 L HN 0.282 nan 8.230 nan 0.000 0.432 60 S N -0.988 114.774 115.700 0.103 0.000 2.368 60 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 60 S C 1.975 176.701 174.600 0.210 0.000 1.030 60 S CA 1.433 59.737 58.200 0.173 0.000 0.999 60 S CB -0.558 62.786 63.200 0.239 0.000 0.844 60 S HN 0.355 nan 8.310 nan 0.000 0.459 61 V N 1.710 121.720 119.914 0.159 0.000 2.392 61 V HA -0.171 3.949 4.120 -0.000 0.000 0.249 61 V C 2.584 178.863 176.094 0.307 0.000 1.059 61 V CA 1.967 64.384 62.300 0.196 0.000 1.051 61 V CB -1.461 30.449 31.823 0.145 0.000 0.658 61 V HN 0.601 nan 8.190 nan 0.000 0.455 62 G N -1.333 107.641 108.800 0.290 0.000 2.402 62 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 62 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 62 G C 1.551 176.429 174.900 -0.036 0.000 1.162 62 G CA 0.732 45.801 45.100 -0.051 0.000 0.777 62 G HN 0.460 nan 8.290 nan 0.000 0.539 63 F N 1.125 121.041 119.950 -0.057 0.000 2.134 63 F HA 0.025 4.552 4.527 -0.000 0.000 0.299 63 F C 2.784 178.575 175.800 -0.016 0.000 1.097 63 F CA 1.529 59.496 58.000 -0.055 0.000 1.264 63 F CB -0.018 38.958 39.000 -0.041 0.000 1.001 63 F HN 0.053 nan 8.300 nan 0.000 0.479 64 M N -0.539 119.178 119.600 0.194 0.000 2.175 64 M HA -0.189 4.291 4.480 -0.000 0.000 0.264 64 M C 1.936 178.263 176.300 0.045 0.000 1.063 64 M CA 1.296 56.671 55.300 0.126 0.000 1.119 64 M CB -0.642 32.065 32.600 0.179 0.000 1.377 64 M HN 0.052 nan 8.290 nan 0.000 0.415 65 N N 0.878 119.620 118.700 0.070 0.000 2.289 65 N HA -0.065 4.675 4.740 -0.000 0.000 0.184 65 N C 1.305 176.802 175.510 -0.021 0.000 1.016 65 N CA 1.474 54.567 53.050 0.072 0.000 0.872 65 N CB 0.046 38.654 38.487 0.202 0.000 0.973 65 N HN 0.335 nan 8.380 nan 0.000 0.433 66 A N -1.154 121.598 122.820 -0.115 0.000 2.251 66 A HA 0.428 4.748 4.320 -0.000 0.000 0.209 66 A C 1.367 178.852 177.584 -0.165 0.000 1.187 66 A CA 0.808 52.748 52.037 -0.161 0.000 0.823 66 A CB -0.189 18.663 19.000 -0.246 0.000 0.846 66 A HN 0.387 nan 8.150 nan 0.000 0.486 67 G N -2.246 106.469 108.800 -0.143 0.000 2.184 67 G HA2 0.044 4.004 3.960 -0.000 0.000 0.206 67 G HA3 0.044 4.004 3.960 -0.000 0.000 0.206 67 G C 0.552 175.367 174.900 -0.141 0.000 0.995 67 G CA -0.003 45.032 45.100 -0.110 0.000 0.651 67 G HN 1.286 nan 8.290 nan 0.000 0.511 68 G N -0.081 108.552 108.800 -0.278 0.000 2.412 68 G HA2 0.607 4.567 3.960 -0.000 0.000 0.318 68 G HA3 0.607 4.567 3.960 -0.000 0.000 0.318 68 G C -0.013 174.982 174.900 0.157 0.000 1.146 68 G CA 0.470 45.426 45.100 -0.239 0.000 0.882 68 G HN 0.669 nan 8.290 nan 0.000 0.501 69 S N -0.997 114.859 115.700 0.258 0.000 2.578 69 S HA 0.610 5.080 4.470 -0.000 0.000 0.283 69 S C -0.154 174.545 174.600 0.166 0.000 1.195 69 S CA -0.483 57.828 58.200 0.185 0.000 1.050 69 S CB 1.757 65.006 63.200 0.081 0.000 1.012 69 S HN 0.463 nan 8.310 nan 0.000 0.511 70 V N 3.212 123.155 119.914 0.048 0.000 2.680 70 V HA 0.634 4.754 4.120 -0.000 0.000 0.309 70 V C -0.571 175.297 176.094 -0.376 0.000 1.052 70 V CA -0.953 61.267 62.300 -0.134 0.000 0.908 70 V CB 1.856 33.691 31.823 0.021 0.000 1.001 70 V HN 1.040 nan 8.190 nan 0.000 0.431 71 N N 1.829 120.277 118.700 -0.419 0.000 2.525 71 N HA 0.635 5.375 4.740 -0.000 0.000 0.270 71 N C -1.608 173.647 175.510 -0.425 0.000 1.321 71 N CA -0.793 51.971 53.050 -0.477 0.000 0.797 71 N CB 2.175 40.493 38.487 -0.281 0.000 1.529 71 N HN 0.248 nan 8.380 nan 0.000 0.491 72 V N 0.837 120.527 119.914 -0.373 0.000 2.328 72 V HA 0.625 4.745 4.120 -0.000 0.000 0.278 72 V C 1.251 177.248 176.094 -0.161 0.000 1.021 72 V CA 0.238 62.401 62.300 -0.228 0.000 0.838 72 V CB -0.053 31.681 31.823 -0.147 0.000 0.999 72 V HN 1.162 nan 8.190 nan 0.000 0.447 73 G N 4.563 113.270 108.800 -0.156 0.000 2.162 73 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 73 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 73 G C 0.334 175.168 174.900 -0.110 0.000 0.976 73 G CA 0.673 45.699 45.100 -0.123 0.000 0.655 73 G HN 0.579 nan 8.290 nan 0.000 0.533 74 K N -0.236 120.087 120.400 -0.128 0.000 2.531 74 K HA 0.616 4.936 4.320 -0.000 0.000 0.265 74 K C 1.247 177.785 176.600 -0.103 0.000 1.045 74 K CA -0.433 55.794 56.287 -0.101 0.000 1.040 74 K CB 0.409 32.850 32.500 -0.098 0.000 1.436 74 K HN 0.246 nan 8.250 nan 0.000 0.571 75 G N -0.862 107.892 108.800 -0.077 0.000 2.606 75 G HA2 0.467 4.427 3.960 -0.000 0.000 0.252 75 G HA3 0.467 4.427 3.960 -0.000 0.000 0.252 75 G C -0.398 174.448 174.900 -0.090 0.000 1.206 75 G CA -0.036 45.024 45.100 -0.066 0.000 0.861 75 G HN 0.572 nan 8.290 nan 0.000 0.561 76 G N -0.836 107.915 108.800 -0.082 0.000 2.519 76 G HA2 0.398 4.358 3.960 -0.000 0.000 0.292 76 G HA3 0.398 4.358 3.960 -0.000 0.000 0.292 76 G C -0.013 174.837 174.900 -0.083 0.000 1.507 76 G CA -0.337 44.698 45.100 -0.108 0.000 0.806 76 G HN 0.341 nan 8.290 nan 0.000 0.523 77 D N -0.636 119.709 120.400 -0.091 0.000 2.178 77 D HA -0.033 4.607 4.640 -0.000 0.000 0.202 77 D C 0.716 176.923 176.300 -0.153 0.000 0.974 77 D CA 1.429 55.405 54.000 -0.039 0.000 0.841 77 D CB 0.381 41.165 40.800 -0.027 0.000 0.953 77 D HN 0.253 nan 8.370 nan 0.000 0.478 78 I N 0.162 120.521 120.570 -0.352 0.000 2.582 78 I HA 0.211 4.381 4.170 -0.000 0.000 0.292 78 I C -0.218 175.735 176.117 -0.274 0.000 1.066 78 I CA -0.633 60.444 61.300 -0.371 0.000 1.053 78 I CB 2.623 40.202 38.000 -0.702 0.000 1.241 78 I HN -0.439 nan 8.210 nan 0.000 0.421 79 K N 4.979 125.269 120.400 -0.183 0.000 2.292 79 K HA 0.623 4.943 4.320 -0.000 0.000 0.257 79 K C -1.421 174.896 176.600 -0.472 0.000 0.940 79 K CA -0.994 55.073 56.287 -0.366 0.000 0.811 79 K CB 2.684 34.932 32.500 -0.420 0.000 1.120 79 K HN 0.347 nan 8.250 nan 0.000 0.428 80 L N 3.453 124.332 121.223 -0.574 0.000 2.282 80 L HA 0.510 4.850 4.340 -0.000 0.000 0.288 80 L C -1.503 174.901 176.870 -0.776 0.000 1.033 80 L CA -0.062 54.422 54.840 -0.594 0.000 0.807 80 L CB 0.300 42.103 42.059 -0.427 0.000 1.209 80 L HN 0.390 nan 8.230 nan 0.000 0.423 81 F N 5.868 125.657 119.950 -0.268 0.000 2.458 81 F HA 0.638 5.165 4.527 -0.000 0.000 0.336 81 F C -0.435 175.233 175.800 -0.221 0.000 1.114 81 F CA -0.622 57.262 58.000 -0.194 0.000 0.987 81 F CB 1.841 40.754 39.000 -0.145 0.000 1.130 81 F HN 0.387 nan 8.300 nan 0.000 0.458 82 L N 3.427 124.622 121.223 -0.047 0.000 2.385 82 L HA 0.533 4.873 4.340 -0.000 0.000 0.273 82 L C -1.207 175.582 176.870 -0.135 0.000 0.990 82 L CA -0.315 54.448 54.840 -0.127 0.000 0.821 82 L CB 1.993 43.938 42.059 -0.190 0.000 1.279 82 L HN 0.609 nan 8.230 nan 0.000 0.412 83 Q N 4.402 124.112 119.800 -0.150 0.000 2.333 83 Q HA 0.462 4.802 4.340 -0.000 0.000 0.265 83 Q C -0.927 174.918 176.000 -0.258 0.000 0.989 83 Q CA -0.637 55.081 55.803 -0.143 0.000 0.842 83 Q CB 2.128 30.824 28.738 -0.070 0.000 1.262 83 Q HN 0.553 nan 8.270 nan 0.000 0.451 84 K N 0.621 120.834 120.400 -0.313 0.000 2.209 84 K HA 0.828 5.148 4.320 -0.000 0.000 0.238 84 K C 0.121 176.674 176.600 -0.079 0.000 1.028 84 K CA -0.429 55.589 56.287 -0.448 0.000 0.935 84 K CB 1.190 33.411 32.500 -0.464 0.000 1.162 84 K HN 0.766 nan 8.250 nan 0.000 0.485 85 G N 0.028 108.895 108.800 0.112 0.000 2.350 85 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.282 85 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.282 85 G C 0.048 175.075 174.900 0.211 0.000 1.314 85 G CA -0.313 44.867 45.100 0.134 0.000 0.915 85 G HN 0.613 nan 8.290 nan 0.000 0.499 86 E N -0.945 119.329 120.200 0.123 0.000 2.118 86 E HA 0.003 4.353 4.350 -0.000 0.000 0.195 86 E C 0.783 177.444 176.600 0.101 0.000 0.992 86 E CA 0.934 57.388 56.400 0.089 0.000 0.804 86 E CB -0.092 29.639 29.700 0.053 0.000 0.741 86 E HN 0.403 nan 8.360 nan 0.000 0.458 87 I N 1.469 122.122 120.570 0.138 0.000 2.406 87 I HA 0.172 4.342 4.170 -0.000 0.000 0.290 87 I C -0.885 175.397 176.117 0.275 0.000 0.999 87 I CA -0.996 60.392 61.300 0.148 0.000 1.124 87 I CB 1.086 39.142 38.000 0.094 0.000 1.289 87 I HN -0.026 nan 8.210 nan 0.000 0.441 88 Y N 5.282 125.593 120.300 0.017 0.000 2.301 88 Y HA 0.424 4.974 4.550 -0.000 0.000 0.325 88 Y C 0.195 176.096 175.900 0.002 0.000 1.203 88 Y CA -0.935 57.171 58.100 0.010 0.000 1.255 88 Y CB 1.428 39.897 38.460 0.013 0.000 1.232 88 Y HN 0.125 nan 8.280 nan 0.000 0.501 89 V N 5.626 125.595 119.914 0.092 0.000 2.409 89 V HA 0.298 4.418 4.120 -0.000 0.000 0.290 89 V C -0.890 175.195 176.094 -0.015 0.000 1.017 89 V CA -0.832 61.492 62.300 0.041 0.000 0.841 89 V CB 1.253 33.086 31.823 0.017 0.000 1.003 89 V HN 0.394 nan 8.190 nan 0.000 0.426 90 L N 4.319 125.527 121.223 -0.026 0.000 2.295 90 L HA 0.616 4.956 4.340 -0.000 0.000 0.285 90 L C 0.090 176.850 176.870 -0.183 0.000 1.035 90 L CA 0.135 54.881 54.840 -0.157 0.000 0.806 90 L CB 1.370 43.303 42.059 -0.210 0.000 1.214 90 L HN 0.688 nan 8.230 nan 0.000 0.426 91 E N 2.584 122.642 120.200 -0.236 0.000 2.234 91 E HA 0.507 4.857 4.350 -0.000 0.000 0.266 91 E C -1.602 174.881 176.600 -0.196 0.000 0.877 91 E CA -0.594 55.747 56.400 -0.099 0.000 0.758 91 E CB 1.166 30.891 29.700 0.043 0.000 1.170 91 E HN 0.315 nan 8.360 nan 0.000 0.415 92 F N 2.055 122.092 119.950 0.145 0.000 2.450 92 F HA 0.412 4.939 4.527 -0.000 0.000 0.332 92 F C 0.299 176.188 175.800 0.149 0.000 1.093 92 F CA -0.446 57.612 58.000 0.097 0.000 1.003 92 F CB 1.844 40.879 39.000 0.058 0.000 1.151 92 F HN 0.320 nan 8.300 nan 0.000 0.474 93 Q N 3.851 123.851 119.800 0.333 0.000 2.289 93 Q HA 0.354 4.694 4.340 -0.000 0.000 0.270 93 Q C -2.792 173.349 176.000 0.236 0.000 1.038 93 Q CA -2.109 53.868 55.803 0.291 0.000 0.812 93 Q CB 3.324 32.275 28.738 0.355 0.000 1.300 93 Q HN 0.259 nan 8.270 nan 0.000 0.427 94 P HA 0.343 nan 4.420 nan 0.000 0.292 94 P C -1.179 176.321 177.300 0.334 0.000 1.283 94 P CA -0.597 62.665 63.100 0.270 0.000 0.835 94 P CB 1.304 33.143 31.700 0.232 0.000 1.017 95 L N 2.651 124.003 121.223 0.216 0.000 2.595 95 L HA 0.238 4.578 4.340 -0.000 0.000 0.259 95 L C 0.086 176.987 176.870 0.053 0.000 1.033 95 L CA -0.096 54.840 54.840 0.160 0.000 0.901 95 L CB 0.768 42.935 42.059 0.179 0.000 1.151 95 L HN 0.474 nan 8.230 nan 0.000 0.453 96 S N 1.304 117.013 115.700 0.015 0.000 2.634 96 S HA 0.255 4.725 4.470 -0.000 0.000 0.261 96 S C 1.142 175.715 174.600 -0.045 0.000 1.271 96 S CA 0.234 58.426 58.200 -0.013 0.000 0.985 96 S CB 0.718 63.906 63.200 -0.020 0.000 0.968 96 S HN 0.711 nan 8.310 nan 0.000 0.568 97 E N 0.006 120.184 120.200 -0.037 0.000 2.153 97 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 97 E C 1.520 178.085 176.600 -0.058 0.000 0.988 97 E CA 1.539 57.912 56.400 -0.045 0.000 0.811 97 E CB -1.044 28.645 29.700 -0.018 0.000 0.746 97 E HN 0.657 nan 8.360 nan 0.000 0.466 98 T N 1.433 115.954 114.554 -0.054 0.000 2.708 98 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 98 T C 1.328 175.978 174.700 -0.083 0.000 1.037 98 T CA 1.521 63.585 62.100 -0.060 0.000 1.146 98 T CB -0.346 68.486 68.868 -0.060 0.000 0.865 98 T HN 0.244 nan 8.240 nan 0.000 0.435 99 D N 0.991 121.331 120.400 -0.101 0.000 2.123 99 D HA -0.049 4.591 4.640 -0.000 0.000 0.196 99 D C 2.109 178.322 176.300 -0.145 0.000 0.992 99 D CA 0.894 54.821 54.000 -0.122 0.000 0.833 99 D CB -0.352 40.383 40.800 -0.108 0.000 0.954 99 D HN 0.364 nan 8.370 nan 0.000 0.455 100 I N 0.977 121.425 120.570 -0.204 0.000 2.208 100 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 100 I C 2.330 178.351 176.117 -0.159 0.000 1.097 100 I CA 1.265 62.359 61.300 -0.344 0.000 1.363 100 I CB -0.111 37.655 38.000 -0.391 0.000 1.051 100 I HN -0.062 nan 8.210 nan 0.000 0.413 101 K N 0.603 120.955 120.400 -0.081 0.000 2.147 101 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 101 K C 2.086 178.678 176.600 -0.013 0.000 1.049 101 K CA 1.189 57.463 56.287 -0.021 0.000 0.936 101 K CB -0.061 32.429 32.500 -0.016 0.000 0.722 101 K HN 0.276 nan 8.250 nan 0.000 0.446 102 K N 0.662 121.039 120.400 -0.039 0.000 2.155 102 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 102 K C 2.024 178.623 176.600 -0.002 0.000 1.052 102 K CA 0.794 57.064 56.287 -0.029 0.000 0.948 102 K CB 0.022 32.488 32.500 -0.057 0.000 0.728 102 K HN 0.070 nan 8.250 nan 0.000 0.448 103 L N 0.939 122.161 121.223 -0.002 0.000 2.056 103 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 103 L C 2.152 179.103 176.870 0.135 0.000 1.078 103 L CA 1.362 56.242 54.840 0.066 0.000 0.749 103 L CB -0.307 41.791 42.059 0.066 0.000 0.901 103 L HN 0.219 nan 8.230 nan 0.000 0.433 104 E N -0.631 119.660 120.200 0.152 0.000 2.077 104 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 104 E C 2.318 178.976 176.600 0.097 0.000 0.989 104 E CA 1.393 57.895 56.400 0.170 0.000 0.800 104 E CB -0.104 29.701 29.700 0.174 0.000 0.746 104 E HN 0.294 nan 8.360 nan 0.000 0.452 105 S N 0.580 116.317 115.700 0.062 0.000 2.383 105 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 105 S C 1.964 176.586 174.600 0.037 0.000 1.030 105 S CA 0.929 59.153 58.200 0.040 0.000 1.002 105 S CB -0.170 63.043 63.200 0.020 0.000 0.829 105 S HN 0.184 nan 8.310 nan 0.000 0.467 106 I N 0.725 121.318 120.570 0.038 0.000 2.233 106 I HA -0.126 4.044 4.170 -0.000 0.000 0.243 106 I C 2.240 178.377 176.117 0.034 0.000 1.093 106 I CA 0.966 62.283 61.300 0.028 0.000 1.380 106 I CB -0.312 37.701 38.000 0.021 0.000 1.067 106 I HN 0.293 nan 8.210 nan 0.000 0.413 107 L N 0.189 121.446 121.223 0.057 0.000 2.005 107 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 107 L C 1.831 178.736 176.870 0.058 0.000 1.072 107 L CA 0.963 55.837 54.840 0.057 0.000 0.744 107 L CB -0.866 41.241 42.059 0.080 0.000 0.895 107 L HN 0.232 nan 8.230 nan 0.000 0.433 114 P HA 0.241 nan 4.420 nan 0.000 0.266 114 P C -1.195 176.089 177.300 -0.026 0.000 1.193 114 P CA -0.035 63.054 63.100 -0.018 0.000 0.770 114 P CB 0.465 32.152 31.700 -0.021 0.000 0.836 115 K N 1.707 122.103 120.400 -0.007 0.000 2.426 115 K HA 0.448 4.768 4.320 -0.000 0.000 0.251 115 K C -0.256 176.345 176.600 0.003 0.000 0.941 115 K CA -1.076 55.211 56.287 -0.001 0.000 0.808 115 K CB 1.956 34.482 32.500 0.043 0.000 1.265 115 K HN 0.169 nan 8.250 nan 0.000 0.432 116 K N 0.924 121.324 120.400 -0.001 0.000 2.098 116 K HA 0.456 4.776 4.320 -0.000 0.000 0.244 116 K C 0.091 176.701 176.600 0.018 0.000 1.014 116 K CA -0.388 55.899 56.287 0.001 0.000 0.917 116 K CB 1.428 33.922 32.500 -0.010 0.000 1.072 116 K HN 0.917 nan 8.250 nan 0.000 0.477 117 T N -3.826 110.737 114.554 0.015 0.000 2.843 117 T HA 0.613 4.963 4.350 -0.000 0.000 0.302 117 T C 0.489 175.199 174.700 0.016 0.000 1.232 117 T CA -0.091 62.021 62.100 0.020 0.000 1.009 117 T CB 1.784 70.663 68.868 0.017 0.000 1.254 117 T HN 0.772 nan 8.240 nan 0.000 0.504 118 G N 1.423 110.234 108.800 0.017 0.000 2.566 118 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.280 118 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.280 118 G C 0.334 175.245 174.900 0.018 0.000 1.225 118 G CA 0.404 45.513 45.100 0.015 0.000 0.966 118 G HN 0.885 nan 8.290 nan 0.000 0.560 119 E N 1.317 121.526 120.200 0.016 0.000 2.463 119 E HA 0.088 4.438 4.350 -0.000 0.000 0.191 119 E C 1.159 177.769 176.600 0.016 0.000 1.083 119 E CA 0.586 56.997 56.400 0.018 0.000 0.872 119 E CB 0.006 29.716 29.700 0.016 0.000 0.966 119 E HN 0.479 nan 8.360 nan 0.000 0.491 120 D N -0.026 120.382 120.400 0.013 0.000 2.350 120 D HA 0.081 4.721 4.640 -0.000 0.000 0.213 120 D C 0.704 177.008 176.300 0.007 0.000 1.031 120 D CA 0.051 54.056 54.000 0.007 0.000 0.861 120 D CB 0.740 41.541 40.800 0.002 0.000 0.926 120 D HN 0.220 nan 8.370 nan 0.000 0.520 121 I N 1.117 121.698 120.570 0.018 0.000 2.474 121 I HA 0.164 4.334 4.170 -0.000 0.000 0.287 121 I C 1.430 177.569 176.117 0.037 0.000 1.048 121 I CA -0.516 60.799 61.300 0.026 0.000 1.383 121 I CB 1.289 39.313 38.000 0.040 0.000 1.412 121 I HN -0.139 nan 8.210 nan 0.000 0.531 122 G N 4.015 112.841 108.800 0.043 0.000 2.664 122 G HA2 0.282 4.242 3.960 -0.000 0.000 0.242 122 G HA3 0.282 4.242 3.960 -0.000 0.000 0.242 122 G C 0.033 174.993 174.900 0.100 0.000 1.225 122 G CA -0.381 44.760 45.100 0.069 0.000 0.849 122 G HN 0.712 nan 8.290 nan 0.000 0.581 123 S N -0.926 114.835 115.700 0.103 0.000 2.745 123 S HA 0.745 5.215 4.470 -0.000 0.000 0.292 123 S C -0.920 173.790 174.600 0.183 0.000 1.133 123 S CA -0.776 57.498 58.200 0.123 0.000 0.998 123 S CB 1.742 64.989 63.200 0.079 0.000 1.087 123 S HN 0.678 nan 8.310 nan 0.000 0.551 124 F N 0.514 120.479 119.950 0.026 0.000 2.539 124 F HA 0.604 5.131 4.527 -0.000 0.000 0.318 124 F C -0.953 174.851 175.800 0.005 0.000 1.135 124 F CA -0.671 57.339 58.000 0.017 0.000 0.915 124 F CB 1.575 40.586 39.000 0.017 0.000 1.176 124 F HN 0.419 nan 8.300 nan 0.000 0.440 125 K N 6.151 126.265 120.400 -0.476 0.000 2.394 125 K HA 0.366 4.686 4.320 -0.000 0.000 0.260 125 K C -0.587 175.765 176.600 -0.413 0.000 0.967 125 K CA -0.408 55.714 56.287 -0.275 0.000 0.855 125 K CB 1.504 33.887 32.500 -0.196 0.000 1.101 125 K HN 0.683 nan 8.250 nan 0.000 0.433 126 C N 0.000 119.260 119.300 -0.067 0.000 2.653 126 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 126 C CA 0.000 59.033 59.018 0.025 0.000 1.963 126 C CB 0.000 27.830 27.740 0.150 0.000 2.134 126 C HN 0.000 nan 8.230 nan 0.000 0.568