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 3bro_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXSRDLGRL LKIASNQXST RFDIFAKKYD LTGTQXTIID YLSRNKNKEV DATA SEQUENCE LQRDLESEFS IKSSTATVLL QRXEIKKLLY RKVSGKDSRQ KCLKLTKKAN DATA SEQUENCE KLETIILSYX DSDQSQXTSG LNKEEVVFLE KILKRXIESD 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.510 175.510 0.001 0.000 1.280 -1 N CA 0.000 53.050 53.050 0.000 0.000 0.885 -1 N CB 0.000 38.487 38.487 0.001 0.000 1.341 3 R N 1.972 122.473 120.500 0.003 0.000 2.313 3 R HA 0.109 4.449 4.340 0.000 0.000 0.199 3 R C 0.446 176.747 176.300 0.003 0.000 0.958 3 R CA 0.191 56.292 56.100 0.003 0.000 1.047 3 R CB -0.491 29.810 30.300 0.002 0.000 0.955 3 R HN 0.611 nan 8.270 nan 0.000 0.481 4 D N 1.024 121.426 120.400 0.004 0.000 2.144 4 D HA -0.159 4.481 4.640 0.000 0.000 0.199 4 D C 1.853 178.156 176.300 0.005 0.000 0.984 4 D CA 0.738 54.740 54.000 0.004 0.000 0.834 4 D CB 0.013 40.816 40.800 0.004 0.000 0.955 4 D HN 0.089 nan 8.370 nan 0.000 0.465 5 L N 0.792 122.019 121.223 0.008 0.000 1.970 5 L HA -0.047 4.293 4.340 0.000 0.000 0.212 5 L C 2.198 179.071 176.870 0.005 0.000 1.071 5 L CA 2.407 57.252 54.840 0.010 0.000 0.751 5 L CB -1.037 41.030 42.059 0.013 0.000 0.889 5 L HN 0.071 nan 8.230 nan 0.000 0.432 6 G N -1.107 107.695 108.800 0.003 0.000 2.418 6 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 6 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 6 G C 1.814 176.714 174.900 -0.001 0.000 1.158 6 G CA 0.770 45.870 45.100 0.000 0.000 0.771 6 G HN 0.423 nan 8.290 nan 0.000 0.545 7 R N -0.157 120.343 120.500 -0.000 0.000 2.073 7 R HA 0.085 4.425 4.340 0.000 0.000 0.234 7 R C 2.532 178.831 176.300 -0.002 0.000 1.134 7 R CA 1.073 57.172 56.100 -0.001 0.000 0.952 7 R CB -0.320 29.980 30.300 -0.000 0.000 0.850 7 R HN 0.388 nan 8.270 nan 0.000 0.433 8 L N 0.567 121.789 121.223 -0.001 0.000 2.156 8 L HA -0.113 4.227 4.340 0.000 0.000 0.208 8 L C 2.357 179.223 176.870 -0.005 0.000 1.095 8 L CA 0.187 55.026 54.840 -0.002 0.000 0.770 8 L CB -0.399 41.660 42.059 0.000 0.000 0.914 8 L HN 0.254 nan 8.230 nan 0.000 0.439 9 L N 0.584 121.804 121.223 -0.005 0.000 2.046 9 L HA -0.228 4.112 4.340 0.000 0.000 0.208 9 L C 2.545 179.407 176.870 -0.014 0.000 1.077 9 L CA 1.870 56.705 54.840 -0.009 0.000 0.747 9 L CB -0.608 41.447 42.059 -0.007 0.000 0.896 9 L HN 0.155 nan 8.230 nan 0.000 0.432 10 K N -0.413 119.980 120.400 -0.011 0.000 2.025 10 K HA -0.157 4.163 4.320 0.000 0.000 0.207 10 K C 2.130 178.721 176.600 -0.015 0.000 1.049 10 K CA 1.927 58.207 56.287 -0.012 0.000 0.933 10 K CB -0.254 32.242 32.500 -0.008 0.000 0.714 10 K HN 0.430 nan 8.250 nan 0.000 0.438 11 I N 1.129 121.692 120.570 -0.012 0.000 2.179 11 I HA -0.269 3.901 4.170 0.000 0.000 0.242 11 I C 2.520 178.624 176.117 -0.020 0.000 1.088 11 I CA 1.287 62.579 61.300 -0.013 0.000 1.357 11 I CB -0.362 37.634 38.000 -0.008 0.000 1.051 11 I HN 0.270 nan 8.210 nan 0.000 0.409 12 A N -0.436 122.370 122.820 -0.022 0.000 1.902 12 A HA -0.242 4.078 4.320 0.000 0.000 0.217 12 A C 2.494 180.045 177.584 -0.053 0.000 1.181 12 A CA 2.300 54.318 52.037 -0.032 0.000 0.623 12 A CB -0.825 18.160 19.000 -0.026 0.000 0.818 12 A HN 0.392 nan 8.150 nan 0.000 0.443 13 S N -0.153 115.516 115.700 -0.051 0.000 2.368 13 S HA -0.151 4.319 4.470 0.000 0.000 0.224 13 S C 1.926 176.477 174.600 -0.081 0.000 1.029 13 S CA 1.458 59.615 58.200 -0.072 0.000 0.988 13 S CB -0.524 62.647 63.200 -0.048 0.000 0.838 13 S HN 0.639 nan 8.310 nan 0.000 0.462 14 N N 1.319 119.989 118.700 -0.051 0.000 2.166 14 N HA -0.001 4.739 4.740 0.000 0.000 0.186 14 N C 0.899 176.382 175.510 -0.045 0.000 1.019 14 N CA 0.664 53.690 53.050 -0.040 0.000 0.856 14 N CB -0.441 38.034 38.487 -0.020 0.000 0.993 14 N HN 0.508 nan 8.380 nan 0.000 0.426 18 T N 3.049 117.605 114.554 0.004 0.000 2.652 18 T HA -0.078 4.272 4.350 0.000 0.000 0.267 18 T C 1.767 176.543 174.700 0.126 0.000 1.039 18 T CA 1.506 63.642 62.100 0.059 0.000 1.153 18 T CB -0.222 68.668 68.868 0.037 0.000 0.863 18 T HN 0.284 nan 8.240 nan 0.000 0.428 19 R N -0.162 120.424 120.500 0.144 0.000 2.152 19 R HA -0.025 4.315 4.340 0.000 0.000 0.232 19 R C 2.173 178.752 176.300 0.466 0.000 1.117 19 R CA 1.035 57.294 56.100 0.266 0.000 0.981 19 R CB -0.324 30.135 30.300 0.265 0.000 0.870 19 R HN 0.309 nan 8.270 nan 0.000 0.451 20 F N 1.180 121.255 119.950 0.209 0.000 2.163 20 F HA -0.119 4.408 4.527 0.000 0.000 0.297 20 F C 1.971 177.869 175.800 0.164 0.000 1.094 20 F CA 0.906 59.049 58.000 0.239 0.000 1.290 20 F CB -0.590 38.537 39.000 0.211 0.000 1.017 20 F HN -0.061 nan 8.300 nan 0.000 0.483 21 D N 0.081 120.667 120.400 0.309 0.000 2.097 21 D HA -0.130 4.510 4.640 0.000 0.000 0.197 21 D C 2.421 178.790 176.300 0.115 0.000 0.984 21 D CA 0.922 55.023 54.000 0.168 0.000 0.826 21 D CB -0.427 40.444 40.800 0.118 0.000 0.973 21 D HN 0.095 nan 8.370 nan 0.000 0.460 22 I N 0.644 121.294 120.570 0.133 0.000 2.113 22 I HA -0.272 3.898 4.170 0.000 0.000 0.242 22 I C 2.258 178.422 176.117 0.078 0.000 1.064 22 I CA 1.079 62.438 61.300 0.099 0.000 1.320 22 I CB -0.591 37.483 38.000 0.123 0.000 1.028 22 I HN -0.008 nan 8.210 nan 0.000 0.406 23 F N 0.829 120.744 119.950 -0.059 0.000 2.186 23 F HA -0.159 4.368 4.527 0.000 0.000 0.299 23 F C 2.286 178.035 175.800 -0.085 0.000 1.090 23 F CA 1.449 59.328 58.000 -0.201 0.000 1.307 23 F CB -0.251 38.296 39.000 -0.754 0.000 1.019 23 F HN 0.024 nan 8.300 nan 0.000 0.489 24 A N -0.019 122.681 122.820 -0.200 0.000 1.930 24 A HA -0.110 4.210 4.320 0.000 0.000 0.215 24 A C 2.038 179.549 177.584 -0.121 0.000 1.176 24 A CA 1.355 53.261 52.037 -0.218 0.000 0.632 24 A CB -0.619 18.362 19.000 -0.032 0.000 0.819 24 A HN 0.336 nan 8.150 nan 0.000 0.445 25 K N 0.272 120.624 120.400 -0.080 0.000 2.360 25 K HA -0.059 4.261 4.320 0.000 0.000 0.201 25 K C 1.771 178.295 176.600 -0.126 0.000 1.046 25 K CA 1.311 57.557 56.287 -0.069 0.000 0.945 25 K CB -0.190 32.287 32.500 -0.038 0.000 0.750 25 K HN 0.453 nan 8.250 nan 0.000 0.464 26 K N -0.901 119.374 120.400 -0.208 0.000 2.365 26 K HA -0.076 4.244 4.320 0.000 0.000 0.199 26 K C -0.111 176.123 176.600 -0.610 0.000 1.045 26 K CA 0.897 56.948 56.287 -0.393 0.000 0.962 26 K CB 0.185 32.384 32.500 -0.501 0.000 0.759 26 K HN 0.202 nan 8.250 nan 0.000 0.469 27 Y N -0.011 120.128 120.300 -0.268 0.000 2.672 27 Y HA 0.145 4.695 4.550 0.000 0.000 0.272 27 Y C -0.581 175.232 175.900 -0.146 0.000 1.055 27 Y CA -1.015 56.961 58.100 -0.206 0.000 1.151 27 Y CB 0.363 38.667 38.460 -0.259 0.000 1.190 27 Y HN 0.042 nan 8.280 nan 0.000 0.574 28 D N 1.702 122.086 120.400 -0.027 0.000 2.740 28 D HA -0.206 4.434 4.640 0.000 0.000 0.231 28 D C -1.208 175.087 176.300 -0.007 0.000 1.194 28 D CA 1.046 55.033 54.000 -0.021 0.000 0.673 28 D CB -0.796 39.993 40.800 -0.019 0.000 0.995 28 D HN 0.442 nan 8.370 nan 0.000 0.411 29 L N 0.153 121.368 121.223 -0.013 0.000 2.505 29 L HA 0.422 4.762 4.340 0.000 0.000 0.259 29 L C 0.759 177.626 176.870 -0.004 0.000 0.952 29 L CA -0.716 54.117 54.840 -0.011 0.000 0.840 29 L CB 2.023 44.068 42.059 -0.024 0.000 1.358 29 L HN 0.163 nan 8.230 nan 0.000 0.409 30 T N -1.335 113.224 114.554 0.008 0.000 2.813 30 T HA 0.165 4.515 4.350 0.000 0.000 0.297 30 T C 1.334 176.069 174.700 0.057 0.000 1.036 30 T CA 0.100 62.219 62.100 0.031 0.000 1.044 30 T CB 1.366 70.252 68.868 0.030 0.000 0.993 30 T HN 0.738 nan 8.240 nan 0.000 0.535 31 G N 0.493 109.362 108.800 0.115 0.000 2.440 31 G HA2 -0.181 3.779 3.960 0.000 0.000 0.218 31 G HA3 -0.181 3.779 3.960 0.000 0.000 0.218 31 G C 1.508 176.517 174.900 0.180 0.000 1.154 31 G CA 1.176 46.402 45.100 0.211 0.000 0.767 31 G HN 0.773 nan 8.290 nan 0.000 0.552 32 T N 0.943 115.569 114.554 0.120 0.000 2.701 32 T HA -0.015 4.335 4.350 0.000 0.000 0.263 32 T C 1.560 176.253 174.700 -0.011 0.000 1.040 32 T CA 0.824 62.958 62.100 0.056 0.000 1.147 32 T CB -0.146 68.725 68.868 0.006 0.000 0.865 32 T HN 0.417 nan 8.240 nan 0.000 0.426 36 I N 2.151 122.709 120.570 -0.020 0.000 2.202 36 I HA 0.155 4.326 4.170 0.000 0.000 0.242 36 I C 2.485 178.667 176.117 0.108 0.000 1.091 36 I CA 1.009 62.302 61.300 -0.011 0.000 1.368 36 I CB -1.153 36.784 38.000 -0.106 0.000 1.058 36 I HN 0.345 nan 8.210 nan 0.000 0.410 37 I N 1.063 121.663 120.570 0.050 0.000 2.163 37 I HA -0.355 3.815 4.170 0.000 0.000 0.243 37 I C 2.334 178.489 176.117 0.063 0.000 1.085 37 I CA 1.954 63.276 61.300 0.037 0.000 1.347 37 I CB -0.435 37.568 38.000 0.006 0.000 1.044 37 I HN 0.237 nan 8.210 nan 0.000 0.408 38 D N -0.022 120.434 120.400 0.092 0.000 2.104 38 D HA -0.302 4.338 4.640 0.000 0.000 0.194 38 D C 2.163 178.561 176.300 0.163 0.000 0.994 38 D CA 1.472 55.535 54.000 0.105 0.000 0.830 38 D CB -0.173 40.689 40.800 0.104 0.000 0.959 38 D HN 0.360 nan 8.370 nan 0.000 0.452 39 Y N 0.847 121.218 120.300 0.118 0.000 2.097 39 Y HA -0.128 4.422 4.550 0.000 0.000 0.282 39 Y C 1.929 177.878 175.900 0.080 0.000 1.152 39 Y CA 1.537 59.726 58.100 0.148 0.000 1.136 39 Y CB -0.579 38.079 38.460 0.330 0.000 0.975 39 Y HN 0.061 nan 8.280 nan 0.000 0.498 40 L N -0.779 120.397 121.223 -0.078 0.000 2.141 40 L HA -0.202 4.138 4.340 0.000 0.000 0.209 40 L C 2.423 179.197 176.870 -0.159 0.000 1.094 40 L CA 1.385 56.094 54.840 -0.219 0.000 0.763 40 L CB -0.674 41.329 42.059 -0.094 0.000 0.908 40 L HN 0.142 nan 8.230 nan 0.000 0.437 41 S N -0.108 115.546 115.700 -0.077 0.000 2.382 41 S HA -0.138 4.332 4.470 0.000 0.000 0.228 41 S C 1.962 176.525 174.600 -0.063 0.000 1.027 41 S CA 1.095 59.263 58.200 -0.054 0.000 0.991 41 S CB -0.250 62.938 63.200 -0.021 0.000 0.823 41 S HN 0.413 nan 8.310 nan 0.000 0.469 42 R N 1.206 121.667 120.500 -0.066 0.000 2.235 42 R HA 0.130 4.470 4.340 0.000 0.000 0.213 42 R C 0.206 176.445 176.300 -0.100 0.000 1.059 42 R CA 0.801 56.866 56.100 -0.059 0.000 0.997 42 R CB -0.182 30.107 30.300 -0.018 0.000 0.884 42 R HN 0.324 nan 8.270 nan 0.000 0.462 43 N N -0.017 118.575 118.700 -0.179 0.000 2.338 43 N HA 0.096 4.836 4.740 0.000 0.000 0.251 43 N C 0.102 175.518 175.510 -0.156 0.000 1.199 43 N CA -0.075 52.853 53.050 -0.203 0.000 0.879 43 N CB 0.807 39.062 38.487 -0.386 0.000 1.159 43 N HN 0.002 nan 8.380 nan 0.000 0.514 44 K N 0.332 120.666 120.400 -0.111 0.000 2.211 44 K HA 0.019 4.339 4.320 0.000 0.000 0.203 44 K C 0.968 177.532 176.600 -0.061 0.000 1.050 44 K CA 0.729 56.967 56.287 -0.081 0.000 0.945 44 K CB 0.087 32.553 32.500 -0.057 0.000 0.732 44 K HN 0.332 nan 8.250 nan 0.000 0.451 45 N N 1.006 119.673 118.700 -0.055 0.000 2.223 45 N HA -0.122 4.618 4.740 0.000 0.000 0.185 45 N C 0.692 176.179 175.510 -0.037 0.000 1.016 45 N CA 1.159 54.186 53.050 -0.039 0.000 0.863 45 N CB 0.144 38.611 38.487 -0.033 0.000 0.983 45 N HN 0.170 nan 8.380 nan 0.000 0.429 46 K N 0.358 120.728 120.400 -0.050 0.000 2.349 46 K HA 0.277 4.597 4.320 0.000 0.000 0.243 46 K C -1.012 175.558 176.600 -0.051 0.000 1.058 46 K CA -0.569 55.693 56.287 -0.041 0.000 0.871 46 K CB 1.782 34.263 32.500 -0.033 0.000 1.337 46 K HN -0.165 nan 8.250 nan 0.000 0.469 47 E N 1.027 121.206 120.200 -0.035 0.000 2.152 47 E HA 0.155 4.505 4.350 0.000 0.000 0.285 47 E C -1.116 175.468 176.600 -0.027 0.000 1.043 47 E CA -0.402 55.978 56.400 -0.034 0.000 0.839 47 E CB 1.298 30.987 29.700 -0.018 0.000 1.069 47 E HN 0.097 nan 8.360 nan 0.000 0.399 48 V N 6.242 126.130 119.914 -0.042 0.000 2.353 48 V HA 0.147 4.267 4.120 0.000 0.000 0.264 48 V C 0.330 176.434 176.094 0.017 0.000 1.049 48 V CA -0.323 61.972 62.300 -0.008 0.000 0.896 48 V CB -0.046 31.745 31.823 -0.053 0.000 1.025 48 V HN 0.566 nan 8.190 nan 0.000 0.475 49 L N 3.188 124.434 121.223 0.038 0.000 2.468 49 L HA 0.261 4.601 4.340 0.000 0.000 0.254 49 L C 1.800 178.709 176.870 0.064 0.000 1.171 49 L CA -0.120 54.742 54.840 0.037 0.000 0.809 49 L CB 0.461 42.539 42.059 0.032 0.000 1.155 49 L HN 0.612 nan 8.230 nan 0.000 0.473 50 Q N 0.802 120.631 119.800 0.048 0.000 2.135 50 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 50 Q C 2.077 178.116 176.000 0.065 0.000 0.981 50 Q CA 2.238 58.074 55.803 0.055 0.000 0.856 50 Q CB 0.088 28.846 28.738 0.032 0.000 0.902 50 Q HN 0.631 nan 8.270 nan 0.000 0.425 51 R N 0.123 120.655 120.500 0.053 0.000 2.120 51 R HA -0.121 4.219 4.340 0.000 0.000 0.234 51 R C 1.493 177.834 176.300 0.068 0.000 1.123 51 R CA 1.730 57.860 56.100 0.051 0.000 0.975 51 R CB -0.382 29.940 30.300 0.036 0.000 0.866 51 R HN 0.269 nan 8.270 nan 0.000 0.446 52 D N 1.042 121.498 120.400 0.093 0.000 2.144 52 D HA -0.120 4.520 4.640 0.000 0.000 0.200 52 D C 1.958 178.364 176.300 0.176 0.000 0.978 52 D CA 0.993 55.072 54.000 0.130 0.000 0.833 52 D CB -0.052 40.843 40.800 0.158 0.000 0.961 52 D HN 0.238 nan 8.370 nan 0.000 0.470 53 L N 1.078 122.428 121.223 0.212 0.000 2.056 53 L HA -0.153 4.187 4.340 0.000 0.000 0.207 53 L C 2.221 179.197 176.870 0.178 0.000 1.078 53 L CA 1.334 56.310 54.840 0.227 0.000 0.749 53 L CB -0.030 42.154 42.059 0.209 0.000 0.901 53 L HN -0.096 nan 8.230 nan 0.000 0.433 54 E N -0.927 119.338 120.200 0.109 0.000 2.085 54 E HA -0.243 4.107 4.350 0.000 0.000 0.194 54 E C 2.263 178.899 176.600 0.060 0.000 0.994 54 E CA 1.515 57.963 56.400 0.079 0.000 0.801 54 E CB -0.097 29.633 29.700 0.050 0.000 0.743 54 E HN 0.391 nan 8.360 nan 0.000 0.453 55 S N 0.280 116.002 115.700 0.038 0.000 2.356 55 S HA -0.209 4.261 4.470 0.000 0.000 0.223 55 S C 1.959 176.527 174.600 -0.054 0.000 1.032 55 S CA 1.490 59.691 58.200 0.001 0.000 1.005 55 S CB -0.114 63.090 63.200 0.008 0.000 0.867 55 S HN 0.181 nan 8.310 nan 0.000 0.449 56 E N -0.057 120.078 120.200 -0.108 0.000 2.153 56 E HA -0.045 4.305 4.350 0.000 0.000 0.194 56 E C 1.023 177.291 176.600 -0.554 0.000 0.988 56 E CA 1.338 57.525 56.400 -0.356 0.000 0.811 56 E CB -0.184 29.161 29.700 -0.591 0.000 0.746 56 E HN 0.618 nan 8.360 nan 0.000 0.466 57 F N -0.420 119.428 119.950 -0.170 0.000 2.695 57 F HA 0.302 4.829 4.527 0.000 0.000 0.303 57 F C 0.836 176.594 175.800 -0.070 0.000 1.091 57 F CA 0.333 58.260 58.000 -0.122 0.000 1.300 57 F CB 0.366 39.290 39.000 -0.127 0.000 1.071 57 F HN -0.210 nan 8.300 nan 0.000 0.578 58 S N 1.729 117.461 115.700 0.053 0.000 3.550 58 S HA -0.210 4.260 4.470 0.000 0.000 0.372 58 S C -0.074 174.557 174.600 0.052 0.000 0.966 58 S CA 0.455 58.673 58.200 0.030 0.000 1.229 58 S CB -1.814 61.386 63.200 -0.000 0.000 0.917 58 S HN 0.430 nan 8.310 nan 0.000 0.496 59 I N -1.793 118.817 120.570 0.066 0.000 2.740 59 I HA 0.674 4.844 4.170 0.000 0.000 0.303 59 I C 0.187 176.323 176.117 0.031 0.000 1.044 59 I CA -1.571 59.757 61.300 0.047 0.000 1.064 59 I CB 1.438 39.465 38.000 0.045 0.000 1.249 59 I HN -0.005 nan 8.210 nan 0.000 0.433 60 K N 2.255 122.667 120.400 0.020 0.000 2.219 60 K HA 0.257 4.577 4.320 0.000 0.000 0.258 60 K C 1.027 177.636 176.600 0.013 0.000 1.008 60 K CA -0.343 55.953 56.287 0.015 0.000 0.928 60 K CB 0.822 33.328 32.500 0.010 0.000 0.983 60 K HN 0.650 nan 8.250 nan 0.000 0.484 61 S N 0.831 116.539 115.700 0.013 0.000 2.365 61 S HA -0.222 4.248 4.470 0.000 0.000 0.225 61 S C 2.016 176.620 174.600 0.007 0.000 1.039 61 S CA 1.991 60.198 58.200 0.012 0.000 1.033 61 S CB -0.414 62.793 63.200 0.011 0.000 0.887 61 S HN 0.773 nan 8.310 nan 0.000 0.447 62 S N 1.744 117.448 115.700 0.006 0.000 2.374 62 S HA -0.179 4.291 4.470 0.000 0.000 0.227 62 S C 1.927 176.528 174.600 0.001 0.000 1.037 62 S CA 1.814 60.017 58.200 0.004 0.000 1.024 62 S CB -1.342 61.861 63.200 0.004 0.000 0.861 62 S HN 0.561 nan 8.310 nan 0.000 0.456 63 T N 2.656 117.211 114.554 0.001 0.000 2.770 63 T HA 0.169 4.519 4.350 0.000 0.000 0.263 63 T C 2.292 176.985 174.700 -0.012 0.000 1.039 63 T CA 1.201 63.298 62.100 -0.004 0.000 1.142 63 T CB -0.785 68.082 68.868 -0.000 0.000 0.868 63 T HN 0.594 nan 8.240 nan 0.000 0.435 64 A N 1.523 124.337 122.820 -0.010 0.000 1.877 64 A HA -0.116 4.204 4.320 0.000 0.000 0.216 64 A C 2.546 180.122 177.584 -0.013 0.000 1.186 64 A CA 2.072 54.099 52.037 -0.018 0.000 0.620 64 A CB -1.442 17.556 19.000 -0.003 0.000 0.822 64 A HN 0.443 nan 8.150 nan 0.000 0.443 65 T N -0.042 114.510 114.554 -0.003 0.000 2.570 65 T HA -0.205 4.145 4.350 0.000 0.000 0.266 65 T C 1.869 176.567 174.700 -0.004 0.000 1.071 65 T CA 2.159 64.259 62.100 -0.000 0.000 1.172 65 T CB -0.635 68.235 68.868 0.003 0.000 0.864 65 T HN 0.168 nan 8.240 nan 0.000 0.421 66 V N 0.989 120.900 119.914 -0.005 0.000 2.407 66 V HA -0.085 4.035 4.120 0.000 0.000 0.248 66 V C 2.453 178.541 176.094 -0.011 0.000 1.055 66 V CA 1.307 63.604 62.300 -0.005 0.000 1.049 66 V CB -0.639 31.182 31.823 -0.004 0.000 0.662 66 V HN 0.359 nan 8.190 nan 0.000 0.455 67 L N -0.871 120.340 121.223 -0.020 0.000 2.027 67 L HA -0.150 4.190 4.340 0.000 0.000 0.206 67 L C 2.323 179.176 176.870 -0.027 0.000 1.074 67 L CA 1.601 56.423 54.840 -0.030 0.000 0.745 67 L CB -0.244 41.782 42.059 -0.056 0.000 0.898 67 L HN 0.270 nan 8.230 nan 0.000 0.433 68 L N -1.282 119.927 121.223 -0.024 0.000 2.093 68 L HA -0.205 4.135 4.340 0.000 0.000 0.208 68 L C 2.731 179.599 176.870 -0.003 0.000 1.085 68 L CA 0.826 55.657 54.840 -0.015 0.000 0.755 68 L CB -0.613 41.440 42.059 -0.011 0.000 0.904 68 L HN 0.335 nan 8.230 nan 0.000 0.435 69 Q N 0.121 119.920 119.800 -0.001 0.000 2.045 69 Q HA -0.212 4.129 4.340 0.000 0.000 0.206 69 Q C 1.435 177.439 176.000 0.006 0.000 0.991 69 Q CA 1.252 57.058 55.803 0.005 0.000 0.851 69 Q CB -0.309 28.431 28.738 0.004 0.000 0.911 69 Q HN 0.328 nan 8.270 nan 0.000 0.418 73 I N 2.041 122.624 120.570 0.022 0.000 2.185 73 I HA -0.293 3.877 4.170 0.000 0.000 0.246 73 I C 1.914 178.039 176.117 0.013 0.000 1.088 73 I CA 1.443 62.752 61.300 0.015 0.000 1.347 73 I CB -0.180 37.825 38.000 0.010 0.000 1.041 73 I HN 0.062 nan 8.210 nan 0.000 0.415 74 K N 0.773 121.181 120.400 0.013 0.000 2.525 74 K HA -0.025 4.295 4.320 0.000 0.000 0.192 74 K C 0.302 176.913 176.600 0.018 0.000 1.029 74 K CA 0.186 56.480 56.287 0.012 0.000 1.029 74 K CB 0.116 32.621 32.500 0.008 0.000 0.814 74 K HN 0.166 nan 8.250 nan 0.000 0.503 75 K N -0.289 120.127 120.400 0.028 0.000 3.129 75 K HA -0.185 4.135 4.320 0.000 0.000 0.273 75 K C 0.428 177.058 176.600 0.050 0.000 1.123 75 K CA 0.222 56.532 56.287 0.039 0.000 0.800 75 K CB -1.528 30.987 32.500 0.024 0.000 1.238 75 K HN 0.165 nan 8.250 nan 0.000 0.492 76 L N -0.630 120.621 121.223 0.046 0.000 2.408 76 L HA 0.170 4.510 4.340 0.000 0.000 0.215 76 L C 0.750 177.652 176.870 0.053 0.000 1.081 76 L CA 0.127 54.991 54.840 0.040 0.000 0.840 76 L CB 0.084 42.154 42.059 0.018 0.000 1.002 76 L HN 0.255 nan 8.230 nan 0.000 0.468 77 L N -3.307 117.955 121.223 0.065 0.000 2.322 77 L HA 0.654 4.994 4.340 0.000 0.000 0.252 77 L C -0.819 176.144 176.870 0.154 0.000 1.055 77 L CA -1.083 53.786 54.840 0.048 0.000 0.849 77 L CB 1.183 43.225 42.059 -0.029 0.000 1.446 77 L HN 0.034 nan 8.230 nan 0.000 0.416 78 Y N -2.806 117.494 120.300 0.001 0.000 2.655 78 Y HA 0.830 5.380 4.550 0.000 0.000 0.336 78 Y C -1.070 174.832 175.900 0.004 0.000 1.154 78 Y CA -1.397 56.703 58.100 0.002 0.000 1.055 78 Y CB 1.354 39.814 38.460 0.000 0.000 1.295 78 Y HN 0.552 nan 8.280 nan 0.000 0.465 79 R N 2.210 122.778 120.500 0.114 0.000 2.407 79 R HA 0.462 4.802 4.340 0.000 0.000 0.303 79 R C -1.140 175.242 176.300 0.137 0.000 0.981 79 R CA -0.907 55.214 56.100 0.036 0.000 0.905 79 R CB 1.958 32.287 30.300 0.049 0.000 1.099 79 R HN 0.870 nan 8.270 nan 0.000 0.459 80 K N 1.761 122.189 120.400 0.045 0.000 2.422 80 K HA 0.255 4.575 4.320 0.000 0.000 0.251 80 K C -0.652 175.977 176.600 0.048 0.000 0.933 80 K CA -0.711 55.639 56.287 0.105 0.000 0.798 80 K CB 2.019 34.592 32.500 0.121 0.000 1.238 80 K HN 0.269 nan 8.250 nan 0.000 0.428 81 V N 3.127 123.074 119.914 0.055 0.000 2.617 81 V HA 0.008 4.128 4.120 0.000 0.000 0.304 81 V C 0.469 176.577 176.094 0.022 0.000 1.040 81 V CA 0.090 62.410 62.300 0.033 0.000 1.149 81 V CB 0.692 32.534 31.823 0.032 0.000 0.914 81 V HN 0.861 nan 8.190 nan 0.000 0.487 82 S N 3.386 119.094 115.700 0.014 0.000 2.608 82 S HA 0.626 5.096 4.470 0.000 0.000 0.291 82 S C 0.960 175.565 174.600 0.008 0.000 1.146 82 S CA -0.058 58.147 58.200 0.007 0.000 1.043 82 S CB 1.872 65.073 63.200 0.003 0.000 1.037 82 S HN 0.918 nan 8.310 nan 0.000 0.520 83 G N 1.180 109.984 108.800 0.006 0.000 2.595 83 G HA2 0.011 3.971 3.960 0.000 0.000 0.213 83 G HA3 0.011 3.971 3.960 0.000 0.000 0.213 83 G C 1.108 176.011 174.900 0.004 0.000 1.141 83 G CA 0.283 45.387 45.100 0.006 0.000 0.806 83 G HN 0.787 nan 8.290 nan 0.000 0.530 84 K N 0.558 120.960 120.400 0.003 0.000 1.964 84 K HA -0.080 4.240 4.320 0.000 0.000 0.218 84 K C -0.208 176.395 176.600 0.005 0.000 1.043 84 K CA 1.284 57.573 56.287 0.004 0.000 0.966 84 K CB -0.216 32.285 32.500 0.003 0.000 0.739 84 K HN 0.022 nan 8.250 nan 0.000 0.443 85 D N 1.287 121.691 120.400 0.007 0.000 2.393 85 D HA 0.041 4.681 4.640 0.000 0.000 0.232 85 D C 0.440 176.745 176.300 0.008 0.000 1.192 85 D CA 0.086 54.091 54.000 0.008 0.000 0.882 85 D CB 1.461 42.267 40.800 0.010 0.000 1.038 85 D HN 0.312 nan 8.370 nan 0.000 0.499 86 S N 1.986 117.691 115.700 0.008 0.000 2.528 86 S HA -0.175 4.295 4.470 0.000 0.000 0.244 86 S C 1.523 176.128 174.600 0.009 0.000 0.982 86 S CA 0.820 59.025 58.200 0.008 0.000 0.953 86 S CB 0.274 63.478 63.200 0.007 0.000 0.754 86 S HN 0.373 nan 8.310 nan 0.000 0.529 87 R N -0.433 120.072 120.500 0.010 0.000 2.310 87 R HA 0.326 4.666 4.340 0.000 0.000 0.199 87 R C 0.560 176.867 176.300 0.012 0.000 0.891 87 R CA 0.051 56.157 56.100 0.010 0.000 1.060 87 R CB 0.205 30.511 30.300 0.009 0.000 1.188 87 R HN 0.262 nan 8.270 nan 0.000 0.607 88 Q N 1.189 120.996 119.800 0.012 0.000 2.227 88 Q HA 0.253 4.593 4.340 0.000 0.000 0.245 88 Q C -1.093 174.915 176.000 0.012 0.000 0.926 88 Q CA -0.045 55.766 55.803 0.013 0.000 0.895 88 Q CB 1.363 30.109 28.738 0.013 0.000 1.230 88 Q HN -0.185 nan 8.270 nan 0.000 0.450 89 K N 1.201 121.609 120.400 0.013 0.000 2.172 89 K HA 0.389 4.709 4.320 0.000 0.000 0.276 89 K C -0.792 175.808 176.600 -0.001 0.000 1.013 89 K CA -0.587 55.707 56.287 0.011 0.000 0.913 89 K CB 0.564 33.074 32.500 0.017 0.000 1.055 89 K HN 0.826 nan 8.250 nan 0.000 0.461 90 C N 2.564 121.855 119.300 -0.014 0.000 2.397 90 C HA 0.625 5.085 4.460 0.000 0.000 0.343 90 C C -0.134 174.804 174.990 -0.087 0.000 1.188 90 C CA -1.278 57.719 59.018 -0.036 0.000 1.992 90 C CB -0.374 27.345 27.740 -0.035 0.000 2.358 90 C HN 0.685 nan 8.230 nan 0.000 0.518 91 L N 3.151 124.315 121.223 -0.097 0.000 2.292 91 L HA 0.577 4.917 4.340 0.000 0.000 0.284 91 L C 0.285 177.008 176.870 -0.246 0.000 1.065 91 L CA -0.051 54.698 54.840 -0.152 0.000 0.806 91 L CB 0.548 42.564 42.059 -0.071 0.000 1.175 91 L HN 0.664 nan 8.230 nan 0.000 0.431 92 K N 3.768 123.899 120.400 -0.448 0.000 2.435 92 K HA 0.588 4.908 4.320 0.000 0.000 0.251 92 K C -0.856 175.497 176.600 -0.412 0.000 0.954 92 K CA -0.735 55.235 56.287 -0.530 0.000 0.820 92 K CB 2.806 34.749 32.500 -0.928 0.000 1.292 92 K HN 0.457 nan 8.250 nan 0.000 0.436 93 L N 2.150 123.267 121.223 -0.177 0.000 2.349 93 L HA 0.223 4.563 4.340 0.000 0.000 0.275 93 L C 1.210 178.149 176.870 0.115 0.000 1.115 93 L CA -0.419 54.402 54.840 -0.032 0.000 0.820 93 L CB 0.952 43.002 42.059 -0.015 0.000 1.135 93 L HN 0.762 nan 8.230 nan 0.000 0.445 94 T N -1.062 113.593 114.554 0.168 0.000 2.726 94 T HA 0.065 4.415 4.350 0.000 0.000 0.294 94 T C 0.976 175.735 174.700 0.098 0.000 1.013 94 T CA -0.569 61.645 62.100 0.190 0.000 0.996 94 T CB 1.164 70.118 68.868 0.143 0.000 1.016 94 T HN 0.648 nan 8.240 nan 0.000 0.529 95 K N 0.190 120.631 120.400 0.070 0.000 2.148 95 K HA -0.110 4.210 4.320 0.000 0.000 0.204 95 K C 2.291 178.910 176.600 0.032 0.000 1.050 95 K CA 1.114 57.426 56.287 0.042 0.000 0.942 95 K CB -0.176 32.339 32.500 0.026 0.000 0.724 95 K HN 0.710 nan 8.250 nan 0.000 0.446 96 K N 0.319 120.738 120.400 0.032 0.000 2.032 96 K HA -0.162 4.158 4.320 0.000 0.000 0.209 96 K C 1.899 178.513 176.600 0.023 0.000 1.048 96 K CA 1.516 57.819 56.287 0.027 0.000 0.927 96 K CB -0.205 32.311 32.500 0.026 0.000 0.712 96 K HN 0.180 nan 8.250 nan 0.000 0.441 97 A N 1.100 123.936 122.820 0.026 0.000 1.969 97 A HA -0.132 4.188 4.320 0.000 0.000 0.218 97 A C 1.727 179.315 177.584 0.005 0.000 1.169 97 A CA 1.545 53.589 52.037 0.011 0.000 0.635 97 A CB -0.564 18.444 19.000 0.014 0.000 0.810 97 A HN 0.400 nan 8.150 nan 0.000 0.445 98 N N 0.080 118.790 118.700 0.016 0.000 2.223 98 N HA -0.116 4.624 4.740 0.000 0.000 0.185 98 N C 1.522 177.037 175.510 0.008 0.000 1.016 98 N CA 1.443 54.500 53.050 0.012 0.000 0.863 98 N CB -0.234 38.265 38.487 0.021 0.000 0.983 98 N HN 0.568 nan 8.380 nan 0.000 0.429 99 K N -0.107 120.300 120.400 0.012 0.000 2.217 99 K HA 0.115 4.436 4.320 0.000 0.000 0.202 99 K C 1.556 178.159 176.600 0.006 0.000 1.051 99 K CA 0.503 56.799 56.287 0.015 0.000 0.952 99 K CB 0.095 32.610 32.500 0.025 0.000 0.736 99 K HN 0.160 nan 8.250 nan 0.000 0.453 100 L N 0.560 121.772 121.223 -0.018 0.000 2.418 100 L HA -0.040 4.300 4.340 0.000 0.000 0.218 100 L C 1.870 178.692 176.870 -0.080 0.000 1.125 100 L CA 0.575 55.365 54.840 -0.083 0.000 0.835 100 L CB -0.244 41.743 42.059 -0.119 0.000 0.953 100 L HN 0.179 nan 8.230 nan 0.000 0.454 101 E N 0.465 120.644 120.200 -0.034 0.000 2.049 101 E HA -0.266 4.084 4.350 0.000 0.000 0.198 101 E C 2.186 178.781 176.600 -0.009 0.000 1.007 101 E CA 2.305 58.694 56.400 -0.019 0.000 0.809 101 E CB -0.204 29.491 29.700 -0.008 0.000 0.749 101 E HN 0.600 nan 8.360 nan 0.000 0.450 102 T N 0.120 114.673 114.554 -0.002 0.000 2.746 102 T HA -0.144 4.206 4.350 0.000 0.000 0.267 102 T C 1.939 176.653 174.700 0.024 0.000 1.039 102 T CA 0.943 63.050 62.100 0.012 0.000 1.142 102 T CB -0.201 68.678 68.868 0.019 0.000 0.866 102 T HN -0.025 nan 8.240 nan 0.000 0.444 103 I N 1.528 122.108 120.570 0.017 0.000 2.163 103 I HA -0.001 4.169 4.170 0.000 0.000 0.240 103 I C 2.657 178.840 176.117 0.110 0.000 1.081 103 I CA 0.794 62.125 61.300 0.052 0.000 1.353 103 I CB -1.193 36.770 38.000 -0.062 0.000 1.054 103 I HN 0.302 nan 8.210 nan 0.000 0.407 104 I N 0.363 120.964 120.570 0.052 0.000 2.142 104 I HA -0.301 3.869 4.170 0.000 0.000 0.240 104 I C 2.567 178.718 176.117 0.058 0.000 1.078 104 I CA 1.238 62.610 61.300 0.120 0.000 1.343 104 I CB -0.300 37.721 38.000 0.036 0.000 1.046 104 I HN 0.177 nan 8.210 nan 0.000 0.405 105 L N -0.114 121.121 121.223 0.021 0.000 2.131 105 L HA -0.205 4.135 4.340 0.000 0.000 0.210 105 L C 2.709 179.564 176.870 -0.024 0.000 1.092 105 L CA 1.505 56.342 54.840 -0.004 0.000 0.759 105 L CB -0.972 41.086 42.059 -0.001 0.000 0.903 105 L HN 0.301 nan 8.230 nan 0.000 0.435 106 S N -1.128 114.570 115.700 -0.003 0.000 2.356 106 S HA -0.180 4.290 4.470 0.000 0.000 0.223 106 S C 1.131 175.692 174.600 -0.065 0.000 1.032 106 S CA 0.464 58.657 58.200 -0.012 0.000 1.005 106 S CB -0.241 62.978 63.200 0.031 0.000 0.867 106 S HN 0.328 nan 8.310 nan 0.000 0.449 110 S N 0.381 115.918 115.700 -0.272 0.000 2.371 110 S HA -0.091 4.379 4.470 0.000 0.000 0.221 110 S C 1.460 175.866 174.600 -0.324 0.000 1.036 110 S CA 1.428 59.475 58.200 -0.254 0.000 0.965 110 S CB 0.210 63.273 63.200 -0.229 0.000 0.845 110 S HN 0.248 nan 8.310 nan 0.000 0.475 111 D N 0.354 120.391 120.400 -0.605 0.000 2.077 111 D HA -0.111 4.529 4.640 0.000 0.000 0.196 111 D C 1.852 178.043 176.300 -0.182 0.000 0.986 111 D CA 1.130 54.837 54.000 -0.488 0.000 0.829 111 D CB -0.131 40.212 40.800 -0.761 0.000 0.983 111 D HN 0.385 nan 8.370 nan 0.000 0.453 112 Q N 0.533 120.249 119.800 -0.141 0.000 2.119 112 Q HA -0.054 4.286 4.340 0.000 0.000 0.201 112 Q C 2.494 178.458 176.000 -0.060 0.000 0.972 112 Q CA 0.620 56.394 55.803 -0.050 0.000 0.847 112 Q CB -0.564 28.163 28.738 -0.019 0.000 0.903 112 Q HN 0.183 nan 8.270 nan 0.000 0.433 113 S N 1.134 116.782 115.700 -0.085 0.000 2.365 113 S HA -0.162 4.308 4.470 0.000 0.000 0.225 113 S C 1.121 175.688 174.600 -0.055 0.000 1.039 113 S CA 0.872 59.033 58.200 -0.065 0.000 1.033 113 S CB -0.125 63.031 63.200 -0.074 0.000 0.887 113 S HN 0.401 nan 8.310 nan 0.000 0.447 117 S N 1.401 117.093 115.700 -0.013 0.000 2.399 117 S HA 0.119 4.590 4.470 0.000 0.000 0.231 117 S C 2.210 176.806 174.600 -0.008 0.000 1.022 117 S CA 1.336 59.529 58.200 -0.012 0.000 0.983 117 S CB -1.077 62.115 63.200 -0.013 0.000 0.803 117 S HN 0.795 nan 8.310 nan 0.000 0.480 118 G N 0.801 109.598 108.800 -0.006 0.000 2.744 118 G HA2 0.304 4.264 3.960 0.000 0.000 0.211 118 G HA3 0.304 4.264 3.960 0.000 0.000 0.211 118 G C 0.415 175.313 174.900 -0.005 0.000 1.143 118 G CA -0.184 44.913 45.100 -0.005 0.000 0.788 118 G HN 0.463 nan 8.290 nan 0.000 0.534 119 L N 0.973 122.194 121.223 -0.004 0.000 2.357 119 L HA 0.315 4.655 4.340 0.000 0.000 0.273 119 L C -0.149 176.720 176.870 -0.002 0.000 1.080 119 L CA -1.024 53.815 54.840 -0.001 0.000 0.803 119 L CB 1.078 43.139 42.059 0.004 0.000 1.174 119 L HN -0.017 nan 8.230 nan 0.000 0.443 120 N N 1.270 119.969 118.700 -0.002 0.000 2.503 120 N HA 0.013 4.753 4.740 0.000 0.000 0.267 120 N C 0.641 176.155 175.510 0.007 0.000 1.214 120 N CA -0.265 52.784 53.050 -0.001 0.000 0.959 120 N CB 1.417 39.900 38.487 -0.006 0.000 1.142 120 N HN 0.425 nan 8.380 nan 0.000 0.455 121 K N 1.742 122.146 120.400 0.007 0.000 2.103 121 K HA -0.159 4.161 4.320 0.000 0.000 0.207 121 K C 0.898 177.513 176.600 0.024 0.000 1.048 121 K CA 1.658 57.952 56.287 0.012 0.000 0.930 121 K CB -0.002 32.503 32.500 0.007 0.000 0.716 121 K HN 0.427 nan 8.250 nan 0.000 0.444 122 E N 0.647 120.861 120.200 0.023 0.000 2.153 122 E HA -0.150 4.200 4.350 0.000 0.000 0.194 122 E C 1.763 178.404 176.600 0.069 0.000 0.988 122 E CA 1.487 57.911 56.400 0.039 0.000 0.811 122 E CB -0.046 29.664 29.700 0.017 0.000 0.746 122 E HN 0.509 nan 8.360 nan 0.000 0.466 123 E N -0.132 120.096 120.200 0.047 0.000 2.051 123 E HA -0.083 4.267 4.350 0.000 0.000 0.189 123 E C 2.090 178.751 176.600 0.101 0.000 0.979 123 E CA 0.929 57.368 56.400 0.065 0.000 0.803 123 E CB 0.049 29.762 29.700 0.022 0.000 0.761 123 E HN 0.060 nan 8.360 nan 0.000 0.451 124 V N 1.220 121.170 119.914 0.060 0.000 2.287 124 V HA -0.244 3.876 4.120 0.000 0.000 0.248 124 V C 2.378 178.503 176.094 0.052 0.000 1.053 124 V CA 1.347 63.674 62.300 0.046 0.000 1.027 124 V CB -0.407 31.429 31.823 0.021 0.000 0.646 124 V HN 0.125 nan 8.190 nan 0.000 0.447 125 V N -0.718 119.232 119.914 0.060 0.000 2.287 125 V HA -0.293 3.827 4.120 0.000 0.000 0.248 125 V C 2.148 178.281 176.094 0.065 0.000 1.053 125 V CA 2.554 64.884 62.300 0.051 0.000 1.027 125 V CB -0.725 31.130 31.823 0.053 0.000 0.646 125 V HN 0.551 nan 8.190 nan 0.000 0.447 126 F N 0.161 120.103 119.950 -0.012 0.000 2.069 126 F HA -0.243 4.284 4.527 0.000 0.000 0.298 126 F C 2.134 177.926 175.800 -0.013 0.000 1.113 126 F CA 2.132 60.125 58.000 -0.012 0.000 1.214 126 F CB -0.339 38.655 39.000 -0.010 0.000 0.978 126 F HN 0.125 nan 8.300 nan 0.000 0.474 127 L N 0.767 122.065 121.223 0.124 0.000 2.046 127 L HA -0.194 4.147 4.340 0.000 0.000 0.208 127 L C 2.172 179.009 176.870 -0.055 0.000 1.077 127 L CA 1.942 56.805 54.840 0.039 0.000 0.747 127 L CB -1.098 41.007 42.059 0.076 0.000 0.896 127 L HN 0.247 nan 8.230 nan 0.000 0.432 128 E N -0.487 119.688 120.200 -0.042 0.000 2.058 128 E HA -0.261 4.089 4.350 0.000 0.000 0.194 128 E C 2.118 178.661 176.600 -0.096 0.000 0.997 128 E CA 1.625 57.991 56.400 -0.057 0.000 0.801 128 E CB -0.106 29.572 29.700 -0.037 0.000 0.746 128 E HN 0.535 nan 8.360 nan 0.000 0.450 129 K N 0.205 120.521 120.400 -0.140 0.000 2.057 129 K HA -0.142 4.178 4.320 0.000 0.000 0.207 129 K C 2.053 178.529 176.600 -0.206 0.000 1.049 129 K CA 0.967 57.148 56.287 -0.177 0.000 0.931 129 K CB -0.040 32.328 32.500 -0.218 0.000 0.714 129 K HN 0.095 nan 8.250 nan 0.000 0.440 130 I N 1.371 121.773 120.570 -0.279 0.000 2.353 130 I HA -0.159 4.011 4.170 0.000 0.000 0.248 130 I C 2.183 178.225 176.117 -0.124 0.000 1.119 130 I CA 1.146 62.310 61.300 -0.227 0.000 1.417 130 I CB -0.972 36.873 38.000 -0.260 0.000 1.078 130 I HN 0.118 nan 8.210 nan 0.000 0.421 131 L N 0.111 121.274 121.223 -0.100 0.000 2.093 131 L HA -0.209 4.131 4.340 0.000 0.000 0.208 131 L C 2.495 179.326 176.870 -0.065 0.000 1.085 131 L CA 1.092 55.893 54.840 -0.066 0.000 0.755 131 L CB -0.499 41.529 42.059 -0.051 0.000 0.904 131 L HN 0.121 nan 8.230 nan 0.000 0.435 132 K N 0.133 120.488 120.400 -0.075 0.000 2.097 132 K HA -0.078 4.242 4.320 0.000 0.000 0.206 132 K C 1.274 177.838 176.600 -0.061 0.000 1.049 132 K CA 0.967 57.214 56.287 -0.067 0.000 0.933 132 K CB 0.008 32.466 32.500 -0.070 0.000 0.717 132 K HN 0.053 nan 8.250 nan 0.000 0.442 136 E N 1.532 121.714 120.200 -0.030 0.000 2.051 136 E HA -0.114 4.236 4.350 0.000 0.000 0.192 136 E C 1.328 177.915 176.600 -0.021 0.000 0.991 136 E CA 1.944 58.328 56.400 -0.026 0.000 0.799 136 E CB 0.054 29.737 29.700 -0.029 0.000 0.748 136 E HN 0.348 nan 8.360 nan 0.000 0.449 137 S N 0.749 116.436 115.700 -0.021 0.000 2.634 137 S HA 0.032 4.502 4.470 0.000 0.000 0.221 137 S C 0.092 174.684 174.600 -0.014 0.000 0.952 137 S CA -0.313 57.877 58.200 -0.017 0.000 0.930 137 S CB -0.030 63.159 63.200 -0.018 0.000 0.780 137 S HN 0.219 nan 8.310 nan 0.000 0.498 138 D N 0.000 120.392 120.400 -0.013 0.000 6.856 138 D HA 0.000 4.640 4.640 0.000 0.000 0.175 138 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 138 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 138 D HN 0.000 nan 8.370 nan 0.000 0.683