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 2ijc_1_D DATA FIRST_RESID 3 DATA SEQUENCE TRLEWAKASP DAYAAXLGLE KALAKAGLER PLIELVYLRT SQINGCAYCV DATA SEQUENCE NXHANDARKA GETEQRLQAL CVWQETPYFT PRERAALAWT EQLARLSQGA DATA SEQUENCE LPHGLLDELR EHFDDKEIAE LTLAVSAINA WNRFGVGXGX QP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.718 174.700 0.031 0.000 1.109 3 T CA 0.000 62.111 62.100 0.018 0.000 1.349 3 T CB 0.000 68.879 68.868 0.018 0.000 0.612 4 R N 1.156 121.684 120.500 0.045 0.000 2.297 4 R HA 0.422 4.763 4.340 0.003 0.000 0.197 4 R C -0.343 175.988 176.300 0.052 0.000 0.943 4 R CA 0.149 56.273 56.100 0.040 0.000 1.038 4 R CB 0.215 30.536 30.300 0.035 0.000 0.957 4 R HN 0.276 nan 8.270 nan 0.000 0.484 5 L N 0.792 122.063 121.223 0.080 0.000 2.710 5 L HA 0.136 4.477 4.340 0.003 0.000 0.262 5 L C -1.156 175.802 176.870 0.146 0.000 0.940 5 L CA -0.169 54.734 54.840 0.105 0.000 0.944 5 L CB 2.131 44.264 42.059 0.123 0.000 1.348 5 L HN -0.064 nan 8.230 nan 0.000 0.425 6 E N 5.289 125.530 120.200 0.069 0.000 1.775 6 E HA -0.004 4.347 4.350 0.003 0.000 0.266 6 E C 0.311 176.911 176.600 0.001 0.000 1.191 6 E CA -0.008 56.382 56.400 -0.015 0.000 1.048 6 E CB 0.211 29.866 29.700 -0.074 0.000 1.081 6 E HN 0.682 nan 8.360 nan 0.000 0.434 7 W N 1.621 122.908 121.300 -0.022 0.000 2.425 7 W HA -0.081 4.581 4.660 0.003 0.000 0.277 7 W C 1.222 177.721 176.519 -0.033 0.000 1.231 7 W CA 0.854 58.211 57.345 0.020 0.000 1.248 7 W CB -0.529 29.011 29.460 0.133 0.000 1.117 7 W HN 0.334 nan 8.180 nan 0.000 0.568 8 A N 1.718 124.061 122.820 -0.795 0.000 1.972 8 A HA -0.162 4.159 4.320 0.003 0.000 0.219 8 A C 2.162 179.542 177.584 -0.339 0.000 1.169 8 A CA 1.776 53.331 52.037 -0.802 0.000 0.635 8 A CB -0.564 17.559 19.000 -1.462 0.000 0.810 8 A HN 0.350 nan 8.150 nan 0.000 0.446 9 K N -0.609 119.646 120.400 -0.243 0.000 2.137 9 K HA 0.153 4.475 4.320 0.003 0.000 0.202 9 K C 2.286 178.867 176.600 -0.031 0.000 1.052 9 K CA 0.788 57.006 56.287 -0.116 0.000 0.961 9 K CB -0.176 32.263 32.500 -0.103 0.000 0.741 9 K HN 0.394 nan 8.250 nan 0.000 0.452 10 A N 0.810 123.638 122.820 0.013 0.000 1.930 10 A HA -0.056 4.266 4.320 0.003 0.000 0.217 10 A C 1.396 179.032 177.584 0.088 0.000 1.175 10 A CA 1.285 53.361 52.037 0.065 0.000 0.627 10 A CB 0.040 19.108 19.000 0.113 0.000 0.815 10 A HN 0.153 nan 8.150 nan 0.000 0.443 11 S N -0.972 114.802 115.700 0.123 0.000 2.279 11 S HA 0.482 4.954 4.470 0.003 0.000 0.176 11 S C -2.342 172.338 174.600 0.134 0.000 1.554 11 S CA -1.186 57.101 58.200 0.145 0.000 1.242 11 S CB 0.835 64.165 63.200 0.216 0.000 1.163 11 S HN 0.052 nan 8.310 nan 0.000 0.449 12 P HA -0.075 nan 4.420 nan 0.000 0.218 12 P C 0.725 178.095 177.300 0.118 0.000 1.148 12 P CA 1.048 64.201 63.100 0.088 0.000 0.822 12 P CB 0.186 31.918 31.700 0.054 0.000 0.784 13 D N -0.813 119.646 120.400 0.099 0.000 2.117 13 D HA -0.100 4.542 4.640 0.003 0.000 0.198 13 D C 2.049 178.411 176.300 0.104 0.000 0.982 13 D CA 1.466 55.516 54.000 0.084 0.000 0.828 13 D CB -0.853 39.988 40.800 0.069 0.000 0.967 13 D HN 0.029 nan 8.370 nan 0.000 0.464 14 A N 0.125 123.044 122.820 0.165 0.000 1.883 14 A HA -0.240 4.082 4.320 0.003 0.000 0.217 14 A C 2.218 179.933 177.584 0.218 0.000 1.186 14 A CA 1.393 53.556 52.037 0.209 0.000 0.624 14 A CB -1.077 18.131 19.000 0.346 0.000 0.822 14 A HN 0.339 nan 8.150 nan 0.000 0.444 15 Y N 0.568 120.928 120.300 0.101 0.000 2.200 15 Y HA -0.014 4.538 4.550 0.003 0.000 0.290 15 Y C 2.642 178.545 175.900 0.005 0.000 1.137 15 Y CA 0.973 59.055 58.100 -0.030 0.000 1.163 15 Y CB -0.647 37.637 38.460 -0.292 0.000 0.988 15 Y HN 0.300 nan 8.280 nan 0.000 0.518 16 A N 1.027 123.809 122.820 -0.064 0.000 1.933 16 A HA 0.095 4.416 4.320 0.003 0.000 0.218 16 A C 1.820 179.342 177.584 -0.103 0.000 1.175 16 A CA 0.987 52.949 52.037 -0.126 0.000 0.628 16 A CB -1.510 17.474 19.000 -0.026 0.000 0.814 16 A HN 0.512 nan 8.150 nan 0.000 0.444 20 G N 0.844 109.638 108.800 -0.010 0.000 2.471 20 G HA2 -0.119 3.843 3.960 0.003 0.000 0.219 20 G HA3 -0.119 3.843 3.960 0.003 0.000 0.219 20 G C 1.337 176.261 174.900 0.039 0.000 1.125 20 G CA 0.657 45.762 45.100 0.008 0.000 0.775 20 G HN 0.158 nan 8.290 nan 0.000 0.548 21 L N 0.053 121.309 121.223 0.055 0.000 2.056 21 L HA -0.015 4.327 4.340 0.003 0.000 0.207 21 L C 2.826 179.792 176.870 0.160 0.000 1.078 21 L CA 0.875 55.771 54.840 0.093 0.000 0.749 21 L CB -0.299 41.805 42.059 0.075 0.000 0.901 21 L HN 0.105 nan 8.230 nan 0.000 0.433 22 E N 0.654 120.989 120.200 0.225 0.000 2.106 22 E HA -0.166 4.185 4.350 0.003 0.000 0.192 22 E C 2.119 178.782 176.600 0.104 0.000 0.984 22 E CA 0.992 57.519 56.400 0.211 0.000 0.806 22 E CB -0.071 29.781 29.700 0.255 0.000 0.750 22 E HN 0.473 nan 8.360 nan 0.000 0.458 23 K N 0.789 121.236 120.400 0.077 0.000 2.026 23 K HA -0.068 4.254 4.320 0.003 0.000 0.208 23 K C 2.212 178.835 176.600 0.039 0.000 1.048 23 K CA 1.249 57.562 56.287 0.043 0.000 0.929 23 K CB -0.176 32.340 32.500 0.027 0.000 0.713 23 K HN 0.044 nan 8.250 nan 0.000 0.439 24 A N 1.922 124.769 122.820 0.046 0.000 1.883 24 A HA -0.160 4.162 4.320 0.003 0.000 0.217 24 A C 2.223 179.832 177.584 0.042 0.000 1.186 24 A CA 1.676 53.737 52.037 0.040 0.000 0.624 24 A CB -0.813 18.212 19.000 0.041 0.000 0.822 24 A HN 0.358 nan 8.150 nan 0.000 0.444 25 L N -2.775 118.483 121.223 0.058 0.000 2.291 25 L HA 0.225 4.567 4.340 0.003 0.000 0.214 25 L C 2.443 179.323 176.870 0.018 0.000 1.120 25 L CA 1.124 55.991 54.840 0.044 0.000 0.799 25 L CB -0.781 41.317 42.059 0.065 0.000 0.925 25 L HN 0.197 nan 8.230 nan 0.000 0.446 26 A N 1.285 124.115 122.820 0.017 0.000 2.024 26 A HA -0.153 4.169 4.320 0.003 0.000 0.220 26 A C 2.254 179.841 177.584 0.006 0.000 1.164 26 A CA 1.657 53.696 52.037 0.004 0.000 0.643 26 A CB -0.400 18.604 19.000 0.006 0.000 0.806 26 A HN 0.554 nan 8.150 nan 0.000 0.451 27 K N -0.221 120.187 120.400 0.012 0.000 2.404 27 K HA 0.342 4.664 4.320 0.003 0.000 0.194 27 K C 0.646 177.253 176.600 0.012 0.000 1.023 27 K CA 0.259 56.553 56.287 0.011 0.000 1.094 27 K CB -0.005 32.503 32.500 0.013 0.000 0.841 27 K HN 0.424 nan 8.250 nan 0.000 0.523 28 A N 0.834 123.662 122.820 0.013 0.000 2.445 28 A HA 0.306 4.627 4.320 0.003 0.000 0.242 28 A C 1.418 179.011 177.584 0.014 0.000 1.075 28 A CA 0.235 52.281 52.037 0.015 0.000 0.777 28 A CB 0.377 19.386 19.000 0.015 0.000 1.013 28 A HN 0.322 nan 8.150 nan 0.000 0.493 29 G N 0.823 109.634 108.800 0.019 0.000 2.408 29 G HA2 0.067 4.029 3.960 0.003 0.000 0.217 29 G HA3 0.067 4.029 3.960 0.003 0.000 0.217 29 G C 0.717 175.635 174.900 0.031 0.000 1.150 29 G CA 0.464 45.578 45.100 0.024 0.000 0.776 29 G HN 0.686 nan 8.290 nan 0.000 0.542 30 L N 1.849 123.091 121.223 0.033 0.000 2.678 30 L HA 0.098 4.440 4.340 0.003 0.000 0.285 30 L C -0.088 176.801 176.870 0.032 0.000 1.233 30 L CA -0.383 54.483 54.840 0.043 0.000 0.920 30 L CB 0.136 42.204 42.059 0.016 0.000 1.176 30 L HN 0.222 nan 8.230 nan 0.000 0.495 31 E N 3.553 123.782 120.200 0.049 0.000 2.529 31 E HA -0.102 4.249 4.350 0.003 0.000 0.259 31 E C 0.906 177.512 176.600 0.010 0.000 0.966 31 E CA 0.275 56.694 56.400 0.032 0.000 0.937 31 E CB 0.270 29.997 29.700 0.045 0.000 0.923 31 E HN 0.418 nan 8.360 nan 0.000 0.468 32 R N 5.176 125.672 120.500 -0.007 0.000 2.081 32 R HA -0.083 4.259 4.340 0.003 0.000 0.235 32 R C -0.914 175.369 176.300 -0.028 0.000 1.131 32 R CA 1.500 57.580 56.100 -0.032 0.000 0.960 32 R CB -1.278 29.001 30.300 -0.036 0.000 0.856 32 R HN 0.484 nan 8.270 nan 0.000 0.436 33 P HA -0.165 nan 4.420 nan 0.000 0.216 33 P C 1.251 178.565 177.300 0.023 0.000 1.150 33 P CA 1.138 64.244 63.100 0.011 0.000 0.843 33 P CB -0.086 31.627 31.700 0.022 0.000 0.787 34 L N -1.281 119.959 121.223 0.029 0.000 2.093 34 L HA -0.103 4.238 4.340 0.003 0.000 0.208 34 L C 2.202 179.077 176.870 0.009 0.000 1.085 34 L CA 1.524 56.386 54.840 0.038 0.000 0.755 34 L CB -0.638 41.464 42.059 0.072 0.000 0.904 34 L HN -0.149 nan 8.230 nan 0.000 0.435 35 I N -0.441 120.116 120.570 -0.021 0.000 2.226 35 I HA -0.229 3.943 4.170 0.003 0.000 0.245 35 I C 2.353 178.410 176.117 -0.099 0.000 1.100 35 I CA 0.921 62.184 61.300 -0.062 0.000 1.374 35 I CB -0.414 37.500 38.000 -0.143 0.000 1.057 35 I HN 0.305 nan 8.210 nan 0.000 0.413 36 E N 0.784 120.924 120.200 -0.100 0.000 2.110 36 E HA -0.166 4.186 4.350 0.003 0.000 0.193 36 E C 2.353 178.974 176.600 0.035 0.000 0.988 36 E CA 1.089 57.454 56.400 -0.059 0.000 0.804 36 E CB -0.264 29.432 29.700 -0.007 0.000 0.745 36 E HN 0.523 nan 8.360 nan 0.000 0.458 37 L N 0.361 121.606 121.223 0.036 0.000 2.017 37 L HA -0.155 4.187 4.340 0.003 0.000 0.208 37 L C 2.581 179.457 176.870 0.011 0.000 1.073 37 L CA 0.771 55.631 54.840 0.032 0.000 0.745 37 L CB -0.563 41.503 42.059 0.011 0.000 0.894 37 L HN -0.016 nan 8.230 nan 0.000 0.432 38 V N -1.084 118.846 119.914 0.027 0.000 2.343 38 V HA -0.320 3.802 4.120 0.003 0.000 0.247 38 V C 2.308 178.463 176.094 0.102 0.000 1.051 38 V CA 1.811 64.138 62.300 0.046 0.000 1.036 38 V CB -0.637 31.240 31.823 0.089 0.000 0.654 38 V HN 0.279 nan 8.190 nan 0.000 0.451 39 Y N -0.642 119.587 120.300 -0.119 0.000 2.145 39 Y HA -0.191 4.361 4.550 0.002 0.000 0.286 39 Y C 2.183 178.026 175.900 -0.094 0.000 1.145 39 Y CA 1.538 59.519 58.100 -0.199 0.000 1.148 39 Y CB -0.736 37.391 38.460 -0.555 0.000 0.981 39 Y HN 0.181 nan 8.280 nan 0.000 0.507 40 L N 0.256 121.558 121.223 0.133 0.000 1.994 40 L HA -0.172 4.170 4.340 0.003 0.000 0.208 40 L C 2.505 179.425 176.870 0.084 0.000 1.071 40 L CA 1.845 56.764 54.840 0.131 0.000 0.745 40 L CB -0.676 41.462 42.059 0.131 0.000 0.892 40 L HN 0.024 nan 8.230 nan 0.000 0.431 41 R N -0.804 119.727 120.500 0.051 0.000 2.081 41 R HA -0.127 4.215 4.340 0.003 0.000 0.235 41 R C 2.111 178.433 176.300 0.037 0.000 1.131 41 R CA 2.248 58.373 56.100 0.042 0.000 0.960 41 R CB -1.058 29.239 30.300 -0.005 0.000 0.856 41 R HN 0.449 nan 8.270 nan 0.000 0.436 42 T N -0.203 114.356 114.554 0.008 0.000 2.708 42 T HA -0.088 4.264 4.350 0.003 0.000 0.266 42 T C 1.831 176.537 174.700 0.009 0.000 1.037 42 T CA 1.798 63.890 62.100 -0.014 0.000 1.146 42 T CB -0.284 68.540 68.868 -0.074 0.000 0.865 42 T HN 0.295 nan 8.240 nan 0.000 0.435 43 S N 1.472 117.191 115.700 0.032 0.000 2.399 43 S HA -0.123 4.349 4.470 0.003 0.000 0.231 43 S C 2.157 176.798 174.600 0.067 0.000 1.022 43 S CA 0.879 59.119 58.200 0.068 0.000 0.983 43 S CB -0.311 62.960 63.200 0.119 0.000 0.803 43 S HN 0.544 nan 8.310 nan 0.000 0.480 44 Q N 0.724 120.563 119.800 0.066 0.000 1.993 44 Q HA -0.049 4.292 4.340 0.003 0.000 0.202 44 Q C 2.179 178.209 176.000 0.050 0.000 0.984 44 Q CA 1.452 57.293 55.803 0.063 0.000 0.837 44 Q CB -0.398 28.383 28.738 0.072 0.000 0.902 44 Q HN 0.484 nan 8.270 nan 0.000 0.423 45 I N 1.146 121.743 120.570 0.044 0.000 2.208 45 I HA -0.291 3.881 4.170 0.003 0.000 0.245 45 I C 1.607 177.736 176.117 0.021 0.000 1.097 45 I CA 0.912 62.231 61.300 0.031 0.000 1.363 45 I CB -0.194 37.821 38.000 0.025 0.000 1.051 45 I HN 0.226 nan 8.210 nan 0.000 0.413 46 N N 0.554 119.267 118.700 0.022 0.000 2.412 46 N HA 0.039 4.781 4.740 0.003 0.000 0.184 46 N C 1.188 176.716 175.510 0.029 0.000 1.101 46 N CA 1.011 54.071 53.050 0.016 0.000 0.881 46 N CB 0.568 39.062 38.487 0.012 0.000 0.969 46 N HN 0.436 nan 8.380 nan 0.000 0.459 47 G N 0.914 109.739 108.800 0.040 0.000 2.198 47 G HA2 -0.269 3.693 3.960 0.003 0.000 0.257 47 G HA3 -0.269 3.693 3.960 0.003 0.000 0.257 47 G C 0.051 174.990 174.900 0.065 0.000 1.042 47 G CA 0.224 45.352 45.100 0.046 0.000 0.791 47 G HN 0.455 nan 8.290 nan 0.000 0.502 48 C N 1.234 120.586 119.300 0.086 0.000 2.200 48 C HA 0.728 5.190 4.460 0.003 0.000 0.328 48 C C 2.018 177.090 174.990 0.138 0.000 1.148 48 C CA 0.358 59.452 59.018 0.127 0.000 1.624 48 C CB -0.565 27.273 27.740 0.164 0.000 2.167 48 C HN 1.073 nan 8.230 nan 0.000 0.484 49 A N 4.207 127.106 122.820 0.131 0.000 1.969 49 A HA -0.108 4.213 4.320 0.003 0.000 0.218 49 A C 1.782 179.443 177.584 0.128 0.000 1.169 49 A CA 1.385 53.489 52.037 0.111 0.000 0.635 49 A CB -0.735 18.322 19.000 0.095 0.000 0.810 49 A HN 0.991 nan 8.150 nan 0.000 0.445 50 Y N 0.173 120.512 120.300 0.066 0.000 2.097 50 Y HA -0.310 4.242 4.550 0.002 0.000 0.282 50 Y C 2.606 178.535 175.900 0.049 0.000 1.152 50 Y CA 1.843 59.978 58.100 0.059 0.000 1.136 50 Y CB -0.739 37.775 38.460 0.089 0.000 0.975 50 Y HN 0.380 nan 8.280 nan 0.000 0.498 51 C N -1.232 118.169 119.300 0.169 0.000 2.446 51 C HA -0.128 4.333 4.460 0.003 0.000 0.277 51 C C 2.820 177.864 174.990 0.090 0.000 1.275 51 C CA 0.944 60.046 59.018 0.140 0.000 1.727 51 C CB -1.222 26.701 27.740 0.305 0.000 2.010 51 C HN 0.489 nan 8.230 nan 0.000 0.486 52 V N 1.505 121.472 119.914 0.088 0.000 2.287 52 V HA -0.185 3.937 4.120 0.003 0.000 0.248 52 V C 1.325 177.419 176.094 0.001 0.000 1.053 52 V CA 1.904 64.247 62.300 0.072 0.000 1.027 52 V CB -0.861 31.002 31.823 0.068 0.000 0.646 52 V HN 0.632 nan 8.190 nan 0.000 0.447 56 A N 1.886 124.740 122.820 0.057 0.000 1.858 56 A HA -0.201 4.120 4.320 0.003 0.000 0.216 56 A C 2.107 179.691 177.584 -0.000 0.000 1.190 56 A CA 2.043 54.101 52.037 0.035 0.000 0.617 56 A CB -0.365 18.648 19.000 0.022 0.000 0.827 56 A HN 0.281 nan 8.150 nan 0.000 0.443 57 N N 0.695 119.368 118.700 -0.044 0.000 2.094 57 N HA -0.144 4.597 4.740 0.003 0.000 0.191 57 N C 1.168 176.648 175.510 -0.049 0.000 1.023 57 N CA 1.744 54.760 53.050 -0.058 0.000 0.857 57 N CB -0.511 37.920 38.487 -0.094 0.000 1.013 57 N HN 0.482 nan 8.380 nan 0.000 0.426 58 D N 0.377 120.743 120.400 -0.057 0.000 2.149 58 D HA 0.030 4.671 4.640 0.003 0.000 0.201 58 D C 1.847 178.144 176.300 -0.005 0.000 0.972 58 D CA 0.942 54.920 54.000 -0.036 0.000 0.835 58 D CB -0.372 40.408 40.800 -0.033 0.000 0.966 58 D HN 0.216 nan 8.370 nan 0.000 0.476 59 A N 1.459 124.291 122.820 0.021 0.000 1.865 59 A HA -0.238 4.083 4.320 0.003 0.000 0.217 59 A C 2.180 179.769 177.584 0.009 0.000 1.191 59 A CA 1.697 53.749 52.037 0.026 0.000 0.623 59 A CB -0.548 18.482 19.000 0.051 0.000 0.826 59 A HN 0.142 nan 8.150 nan 0.000 0.444 60 R N 0.425 120.928 120.500 0.004 0.000 2.080 60 R HA -0.079 4.263 4.340 0.003 0.000 0.236 60 R C 0.394 176.686 176.300 -0.013 0.000 1.137 60 R CA 1.303 57.399 56.100 -0.006 0.000 0.943 60 R CB -0.495 29.799 30.300 -0.010 0.000 0.846 60 R HN 0.425 nan 8.270 nan 0.000 0.431 61 K N 0.319 120.708 120.400 -0.018 0.000 2.448 61 K HA 0.180 4.502 4.320 0.003 0.000 0.278 61 K C 0.541 177.131 176.600 -0.017 0.000 1.009 61 K CA 0.623 56.897 56.287 -0.021 0.000 0.995 61 K CB 0.750 33.234 32.500 -0.027 0.000 0.917 61 K HN 0.379 nan 8.250 nan 0.000 0.481 62 A N 1.124 123.935 122.820 -0.016 0.000 3.595 62 A HA -0.055 4.266 4.320 0.003 0.000 0.236 62 A C 0.585 178.162 177.584 -0.011 0.000 1.044 62 A CA 0.491 52.520 52.037 -0.014 0.000 1.645 62 A CB -2.009 16.983 19.000 -0.014 0.000 0.926 62 A HN 1.288 nan 8.150 nan 0.000 0.816 63 G N -2.143 106.650 108.800 -0.012 0.000 2.356 63 G HA2 0.701 4.663 3.960 0.003 0.000 0.300 63 G HA3 0.701 4.663 3.960 0.003 0.000 0.300 63 G C -0.432 174.459 174.900 -0.015 0.000 1.331 63 G CA 1.045 46.137 45.100 -0.013 0.000 0.905 63 G HN 2.458 nan 8.290 nan 0.000 0.587 64 E N -1.965 118.221 120.200 -0.022 0.000 7.592 64 E HA 0.207 4.558 4.350 0.003 0.000 0.435 64 E C -1.008 175.577 176.600 -0.025 0.000 0.467 64 E CA 1.109 57.496 56.400 -0.022 0.000 0.881 64 E CB -0.960 28.740 29.700 0.001 0.000 0.959 64 E HN 1.391 nan 8.360 nan 0.000 0.262 65 T N 4.511 119.040 114.554 -0.043 0.000 3.170 65 T HA 0.232 4.584 4.350 0.003 0.000 0.315 65 T C 0.504 175.154 174.700 -0.083 0.000 0.967 65 T CA -0.162 61.895 62.100 -0.073 0.000 1.024 65 T CB 0.883 69.687 68.868 -0.107 0.000 1.018 65 T HN 0.426 nan 8.240 nan 0.000 0.449 66 E N 2.194 122.354 120.200 -0.066 0.000 2.208 66 E HA -0.267 4.085 4.350 0.003 0.000 0.202 66 E C 1.759 178.310 176.600 -0.082 0.000 1.014 66 E CA 1.426 57.795 56.400 -0.052 0.000 0.819 66 E CB 0.102 29.778 29.700 -0.040 0.000 0.735 66 E HN 0.818 nan 8.360 nan 0.000 0.469 67 Q N 0.680 120.380 119.800 -0.166 0.000 2.050 67 Q HA -0.161 4.180 4.340 0.003 0.000 0.202 67 Q C 2.220 178.040 176.000 -0.301 0.000 0.980 67 Q CA 1.441 57.065 55.803 -0.298 0.000 0.840 67 Q CB 0.052 28.491 28.738 -0.499 0.000 0.898 67 Q HN 0.173 nan 8.270 nan 0.000 0.424 68 R N -0.164 120.176 120.500 -0.266 0.000 2.075 68 R HA -0.042 4.300 4.340 0.003 0.000 0.232 68 R C 2.481 178.877 176.300 0.160 0.000 1.126 68 R CA 1.219 57.243 56.100 -0.127 0.000 0.963 68 R CB -0.229 29.953 30.300 -0.195 0.000 0.858 68 R HN 0.322 nan 8.270 nan 0.000 0.435 69 L N 1.212 122.486 121.223 0.086 0.000 2.042 69 L HA -0.250 4.091 4.340 0.003 0.000 0.210 69 L C 2.821 179.771 176.870 0.134 0.000 1.076 69 L CA 1.572 56.483 54.840 0.118 0.000 0.749 69 L CB -0.497 41.598 42.059 0.060 0.000 0.893 69 L HN 0.361 nan 8.230 nan 0.000 0.432 70 Q N -0.341 119.521 119.800 0.104 0.000 2.245 70 Q HA -0.068 4.273 4.340 0.003 0.000 0.201 70 Q C 1.988 178.094 176.000 0.175 0.000 0.955 70 Q CA 1.161 57.030 55.803 0.110 0.000 0.870 70 Q CB -0.091 28.687 28.738 0.067 0.000 0.945 70 Q HN 0.390 nan 8.270 nan 0.000 0.461 71 A N 0.959 123.935 122.820 0.260 0.000 2.123 71 A HA 0.042 4.363 4.320 0.003 0.000 0.214 71 A C 1.968 179.823 177.584 0.453 0.000 1.152 71 A CA 0.271 52.549 52.037 0.401 0.000 0.728 71 A CB -0.301 19.081 19.000 0.637 0.000 0.814 71 A HN 0.366 nan 8.150 nan 0.000 0.464 72 L N 0.947 122.426 121.223 0.427 0.000 2.013 72 L HA -0.247 4.094 4.340 0.003 0.000 0.212 72 L C 2.644 179.671 176.870 0.262 0.000 1.073 72 L CA 2.568 57.589 54.840 0.302 0.000 0.753 72 L CB -0.887 41.297 42.059 0.207 0.000 0.890 72 L HN 0.669 nan 8.230 nan 0.000 0.432 73 C N -1.823 117.600 119.300 0.205 0.000 2.422 73 C HA 0.041 4.503 4.460 0.003 0.000 0.286 73 C C 1.703 176.763 174.990 0.116 0.000 1.412 73 C CA 0.232 59.345 59.018 0.158 0.000 1.786 73 C CB -2.183 25.623 27.740 0.110 0.000 1.835 73 C HN 0.491 nan 8.230 nan 0.000 0.533 74 V N -2.216 117.772 119.914 0.123 0.000 2.841 74 V HA 0.314 4.436 4.120 0.003 0.000 0.363 74 V C 1.433 177.530 176.094 0.005 0.000 1.330 74 V CA -0.469 61.837 62.300 0.010 0.000 1.207 74 V CB -1.510 30.330 31.823 0.028 0.000 1.318 74 V HN 0.773 nan 8.190 nan 0.000 0.603 75 W N 0.965 122.265 121.300 -0.001 0.000 2.342 75 W HA -0.220 4.442 4.660 0.002 0.000 0.297 75 W C 1.317 177.839 176.519 0.005 0.000 1.213 75 W CA 1.503 58.823 57.345 -0.041 0.000 1.251 75 W CB -0.923 28.252 29.460 -0.475 0.000 1.136 75 W HN 0.404 nan 8.180 nan 0.000 0.526 76 Q N 0.904 120.187 119.800 -0.863 0.000 2.152 76 Q HA -0.173 4.168 4.340 0.003 0.000 0.206 76 Q C 1.574 177.410 176.000 -0.274 0.000 0.985 76 Q CA 1.878 57.168 55.803 -0.854 0.000 0.863 76 Q CB -0.432 27.725 28.738 -0.969 0.000 0.904 76 Q HN 0.202 nan 8.270 nan 0.000 0.422 77 E N 0.354 120.443 120.200 -0.184 0.000 2.496 77 E HA 0.103 4.455 4.350 0.003 0.000 0.202 77 E C -0.454 176.101 176.600 -0.076 0.000 1.021 77 E CA 0.107 56.443 56.400 -0.107 0.000 1.015 77 E CB 0.338 29.975 29.700 -0.106 0.000 1.102 77 E HN 0.373 nan 8.360 nan 0.000 0.452 78 T N -2.487 112.040 114.554 -0.045 0.000 2.924 78 T HA 0.529 4.880 4.350 0.003 0.000 0.291 78 T C -2.234 172.365 174.700 -0.169 0.000 1.045 78 T CA -1.676 60.307 62.100 -0.195 0.000 1.015 78 T CB 2.543 71.317 68.868 -0.156 0.000 1.103 78 T HN -0.235 nan 8.240 nan 0.000 0.496 79 P HA 0.213 nan 4.420 nan 0.000 0.261 79 P C 0.071 177.312 177.300 -0.099 0.000 1.352 79 P CA -0.137 62.851 63.100 -0.187 0.000 0.891 79 P CB -0.151 31.445 31.700 -0.174 0.000 1.383 80 Y N -0.589 119.710 120.300 -0.001 0.000 2.544 80 Y HA 0.216 4.768 4.550 0.003 0.000 0.286 80 Y C 0.864 176.466 175.900 -0.496 0.000 1.141 80 Y CA -0.418 57.499 58.100 -0.306 0.000 1.299 80 Y CB -0.674 37.457 38.460 -0.549 0.000 1.030 80 Y HN -0.162 nan 8.280 nan 0.000 0.543 81 F N -0.339 119.724 119.950 0.189 0.000 2.508 81 F HA 0.416 4.945 4.527 0.003 0.000 0.325 81 F C 0.728 176.567 175.800 0.066 0.000 1.090 81 F CA -1.731 56.340 58.000 0.118 0.000 0.945 81 F CB 1.013 40.080 39.000 0.111 0.000 1.156 81 F HN -0.304 nan 8.300 nan 0.000 0.463 82 T N -0.314 114.355 114.554 0.191 0.000 2.860 82 T HA 0.181 4.532 4.350 0.003 0.000 0.299 82 T C -2.007 172.718 174.700 0.043 0.000 1.045 82 T CA -1.465 60.688 62.100 0.087 0.000 1.071 82 T CB 1.160 70.051 68.868 0.039 0.000 0.985 82 T HN 0.291 nan 8.240 nan 0.000 0.537 83 P HA -0.165 nan 4.420 nan 0.000 0.216 83 P C 1.722 178.740 177.300 -0.470 0.000 1.157 83 P CA 1.228 64.250 63.100 -0.131 0.000 0.880 83 P CB -0.006 31.703 31.700 0.014 0.000 0.791 84 R N 0.278 120.545 120.500 -0.389 0.000 2.083 84 R HA -0.188 4.154 4.340 0.003 0.000 0.237 84 R C 2.109 178.289 176.300 -0.199 0.000 1.137 84 R CA 1.873 57.688 56.100 -0.476 0.000 0.951 84 R CB -0.487 29.625 30.300 -0.313 0.000 0.851 84 R HN 0.202 nan 8.270 nan 0.000 0.434 85 E N -0.347 119.808 120.200 -0.076 0.000 2.106 85 E HA -0.169 4.182 4.350 0.003 0.000 0.192 85 E C 2.214 178.687 176.600 -0.211 0.000 0.984 85 E CA 1.071 57.451 56.400 -0.034 0.000 0.806 85 E CB 0.031 29.778 29.700 0.078 0.000 0.750 85 E HN 0.347 nan 8.360 nan 0.000 0.458 86 R N 0.300 120.685 120.500 -0.191 0.000 2.115 86 R HA -0.035 4.306 4.340 0.003 0.000 0.230 86 R C 2.295 178.483 176.300 -0.187 0.000 1.111 86 R CA 0.969 56.917 56.100 -0.254 0.000 0.976 86 R CB -0.162 30.202 30.300 0.108 0.000 0.870 86 R HN 0.090 nan 8.270 nan 0.000 0.445 87 A N 1.135 123.870 122.820 -0.140 0.000 1.929 87 A HA -0.025 4.297 4.320 0.003 0.000 0.216 87 A C 2.310 179.942 177.584 0.080 0.000 1.176 87 A CA 1.468 53.505 52.037 0.001 0.000 0.628 87 A CB -0.413 18.558 19.000 -0.048 0.000 0.816 87 A HN 0.362 nan 8.150 nan 0.000 0.444 88 A N -0.332 122.529 122.820 0.067 0.000 1.929 88 A HA 0.082 4.404 4.320 0.003 0.000 0.216 88 A C 2.095 179.634 177.584 -0.074 0.000 1.176 88 A CA 1.249 53.286 52.037 0.001 0.000 0.628 88 A CB -0.498 18.506 19.000 0.006 0.000 0.816 88 A HN 0.448 nan 8.150 nan 0.000 0.444 89 L N -0.811 120.204 121.223 -0.347 0.000 2.141 89 L HA -0.127 4.214 4.340 0.003 0.000 0.209 89 L C 3.032 179.801 176.870 -0.168 0.000 1.094 89 L CA 0.843 55.321 54.840 -0.604 0.000 0.763 89 L CB -0.486 40.534 42.059 -1.731 0.000 0.908 89 L HN 0.418 nan 8.230 nan 0.000 0.437 90 A N -0.362 122.489 122.820 0.052 0.000 1.902 90 A HA -0.270 4.052 4.320 0.003 0.000 0.217 90 A C 2.192 179.943 177.584 0.278 0.000 1.181 90 A CA 1.358 53.603 52.037 0.347 0.000 0.623 90 A CB -1.014 18.195 19.000 0.348 0.000 0.818 90 A HN 0.654 nan 8.150 nan 0.000 0.443 91 W N 0.942 122.252 121.300 0.016 0.000 2.355 91 W HA -0.184 4.476 4.660 0.000 0.000 0.309 91 W C 2.012 178.517 176.519 -0.024 0.000 1.206 91 W CA 2.054 59.392 57.345 -0.011 0.000 1.284 91 W CB -0.378 29.053 29.460 -0.048 0.000 1.145 91 W HN 0.373 nan 8.180 nan 0.000 0.502 92 T N 0.830 115.450 114.554 0.111 0.000 2.684 92 T HA -0.225 4.126 4.350 0.003 0.000 0.267 92 T C 1.512 176.200 174.700 -0.020 0.000 1.036 92 T CA 1.765 63.859 62.100 -0.010 0.000 1.148 92 T CB -0.422 68.433 68.868 -0.022 0.000 0.863 92 T HN 0.214 nan 8.240 nan 0.000 0.436 93 E N 0.979 121.216 120.200 0.061 0.000 2.051 93 E HA -0.142 4.210 4.350 0.003 0.000 0.192 93 E C 2.593 179.195 176.600 0.002 0.000 0.991 93 E CA 0.910 57.359 56.400 0.082 0.000 0.799 93 E CB -0.187 29.634 29.700 0.203 0.000 0.748 93 E HN 0.463 nan 8.360 nan 0.000 0.449 94 Q N 0.412 120.200 119.800 -0.021 0.000 2.096 94 Q HA -0.091 4.250 4.340 0.003 0.000 0.204 94 Q C 2.437 178.335 176.000 -0.171 0.000 0.982 94 Q CA 1.000 56.750 55.803 -0.089 0.000 0.850 94 Q CB -0.316 28.360 28.738 -0.104 0.000 0.901 94 Q HN 0.340 nan 8.270 nan 0.000 0.422 95 L N -0.139 120.927 121.223 -0.262 0.000 2.270 95 L HA 0.010 4.351 4.340 0.003 0.000 0.210 95 L C 2.331 179.089 176.870 -0.186 0.000 1.104 95 L CA 0.506 55.162 54.840 -0.306 0.000 0.804 95 L CB -0.437 41.335 42.059 -0.479 0.000 0.937 95 L HN 0.088 nan 8.230 nan 0.000 0.450 96 A N 0.616 123.357 122.820 -0.133 0.000 1.940 96 A HA -0.174 4.148 4.320 0.003 0.000 0.219 96 A C 1.838 179.376 177.584 -0.075 0.000 1.176 96 A CA 1.370 53.356 52.037 -0.086 0.000 0.631 96 A CB -0.334 18.637 19.000 -0.049 0.000 0.814 96 A HN 0.404 nan 8.150 nan 0.000 0.446 97 R N -0.752 119.702 120.500 -0.075 0.000 2.831 97 R HA 0.314 4.656 4.340 0.003 0.000 0.337 97 R C 0.802 177.059 176.300 -0.071 0.000 1.200 97 R CA -0.375 55.689 56.100 -0.060 0.000 1.088 97 R CB -0.029 30.246 30.300 -0.041 0.000 1.397 97 R HN 0.343 nan 8.270 nan 0.000 0.581 98 L N 1.129 122.298 121.223 -0.090 0.000 2.131 98 L HA -0.148 4.193 4.340 0.003 0.000 0.210 98 L C 2.089 178.917 176.870 -0.069 0.000 1.092 98 L CA 1.911 56.694 54.840 -0.095 0.000 0.759 98 L CB -0.239 41.751 42.059 -0.115 0.000 0.903 98 L HN 0.275 nan 8.230 nan 0.000 0.435 99 S N -1.885 113.778 115.700 -0.061 0.000 2.537 99 S HA -0.145 4.326 4.470 0.003 0.000 0.240 99 S C 1.558 176.134 174.600 -0.040 0.000 0.981 99 S CA 0.725 58.896 58.200 -0.049 0.000 0.948 99 S CB -0.377 62.795 63.200 -0.047 0.000 0.759 99 S HN 0.559 nan 8.310 nan 0.000 0.531 100 Q N 0.732 120.507 119.800 -0.041 0.000 2.282 100 Q HA 0.470 4.812 4.340 0.003 0.000 0.206 100 Q C 0.917 176.900 176.000 -0.028 0.000 0.878 100 Q CA 0.608 56.392 55.803 -0.032 0.000 0.944 100 Q CB 0.957 29.676 28.738 -0.031 0.000 1.100 100 Q HN 0.694 nan 8.270 nan 0.000 0.509 101 G N -0.057 108.724 108.800 -0.032 0.000 2.359 101 G HA2 0.371 4.332 3.960 0.003 0.000 0.293 101 G HA3 0.371 4.332 3.960 0.003 0.000 0.293 101 G C -1.589 173.294 174.900 -0.028 0.000 1.300 101 G CA -0.480 44.606 45.100 -0.023 0.000 0.888 101 G HN 0.146 nan 8.290 nan 0.000 0.541 102 A N -0.251 122.561 122.820 -0.013 0.000 2.407 102 A HA 0.610 4.932 4.320 0.003 0.000 0.248 102 A C 0.709 178.277 177.584 -0.027 0.000 1.082 102 A CA -0.252 51.781 52.037 -0.007 0.000 0.785 102 A CB 0.425 19.443 19.000 0.029 0.000 1.020 102 A HN 1.157 nan 8.150 nan 0.000 0.489 103 L N 2.786 123.987 121.223 -0.037 0.000 2.453 103 L HA 0.192 4.534 4.340 0.003 0.000 0.272 103 L C -1.828 175.006 176.870 -0.061 0.000 1.182 103 L CA -1.090 53.715 54.840 -0.058 0.000 0.858 103 L CB 0.661 42.683 42.059 -0.062 0.000 1.120 103 L HN 0.500 nan 8.230 nan 0.000 0.474 104 P HA 0.045 nan 4.420 nan 0.000 0.265 104 P C -0.032 177.119 177.300 -0.249 0.000 1.193 104 P CA 0.072 62.980 63.100 -0.319 0.000 0.765 104 P CB 0.404 31.977 31.700 -0.212 0.000 0.823 105 H N 0.358 119.467 119.070 0.066 0.000 2.470 105 H HA 0.092 4.649 4.556 0.003 0.000 0.289 105 H C 1.828 177.203 175.328 0.079 0.000 1.033 105 H CA 1.171 57.258 56.048 0.066 0.000 1.331 105 H CB -0.698 29.092 29.762 0.046 0.000 1.414 105 H HN 0.518 nan 8.280 nan 0.000 0.545 106 G N 0.493 109.365 108.800 0.119 0.000 3.042 106 G HA2 0.016 3.977 3.960 0.003 0.000 0.212 106 G HA3 0.016 3.977 3.960 0.003 0.000 0.212 106 G C 1.292 176.254 174.900 0.104 0.000 1.166 106 G CA -0.033 45.139 45.100 0.121 0.000 0.767 106 G HN 0.288 nan 8.290 nan 0.000 0.546 107 L N 0.328 121.625 121.223 0.122 0.000 2.056 107 L HA 0.128 4.470 4.340 0.003 0.000 0.207 107 L C 2.453 179.435 176.870 0.186 0.000 1.078 107 L CA 1.275 56.229 54.840 0.191 0.000 0.749 107 L CB -0.338 41.879 42.059 0.262 0.000 0.901 107 L HN 0.205 nan 8.230 nan 0.000 0.433 108 L N -0.616 120.720 121.223 0.188 0.000 2.083 108 L HA -0.191 4.150 4.340 0.003 0.000 0.209 108 L C 1.965 178.810 176.870 -0.042 0.000 1.083 108 L CA 1.837 56.665 54.840 -0.019 0.000 0.752 108 L CB -0.962 41.142 42.059 0.075 0.000 0.899 108 L HN 0.289 nan 8.230 nan 0.000 0.433 109 D N -0.379 120.039 120.400 0.029 0.000 2.219 109 D HA -0.158 4.483 4.640 0.003 0.000 0.205 109 D C 2.027 178.339 176.300 0.020 0.000 0.970 109 D CA 1.157 55.169 54.000 0.021 0.000 0.851 109 D CB 0.123 40.947 40.800 0.040 0.000 0.943 109 D HN 0.574 nan 8.370 nan 0.000 0.488 110 E N 0.250 120.478 120.200 0.048 0.000 2.046 110 E HA -0.135 4.217 4.350 0.003 0.000 0.190 110 E C 2.160 178.829 176.600 0.113 0.000 0.982 110 E CA 0.569 57.016 56.400 0.079 0.000 0.800 110 E CB -0.112 29.658 29.700 0.116 0.000 0.756 110 E HN 0.220 nan 8.360 nan 0.000 0.449 111 L N 0.200 121.459 121.223 0.060 0.000 2.201 111 L HA 0.019 4.361 4.340 0.003 0.000 0.212 111 L C 2.093 179.041 176.870 0.131 0.000 1.105 111 L CA 1.534 56.442 54.840 0.114 0.000 0.775 111 L CB -0.643 41.325 42.059 -0.153 0.000 0.913 111 L HN -0.161 nan 8.230 nan 0.000 0.440 112 R N 0.473 120.976 120.500 0.005 0.000 2.193 112 R HA -0.106 4.235 4.340 0.003 0.000 0.229 112 R C 2.043 178.318 176.300 -0.042 0.000 1.110 112 R CA 1.308 57.403 56.100 -0.008 0.000 0.988 112 R CB -0.321 29.962 30.300 -0.029 0.000 0.871 112 R HN 0.634 nan 8.270 nan 0.000 0.458 113 E N -1.566 118.578 120.200 -0.093 0.000 2.418 113 E HA -0.116 4.236 4.350 0.003 0.000 0.197 113 E C 0.942 177.260 176.600 -0.471 0.000 1.026 113 E CA 0.712 56.952 56.400 -0.266 0.000 0.862 113 E CB 0.174 29.680 29.700 -0.323 0.000 0.799 113 E HN 0.535 nan 8.360 nan 0.000 0.518 114 H N -1.940 117.033 119.070 -0.161 0.000 3.017 114 H HA 0.190 4.747 4.556 0.003 0.000 0.255 114 H C -0.192 174.774 175.328 -0.602 0.000 0.990 114 H CA 0.298 56.098 56.048 -0.413 0.000 1.205 114 H CB 0.783 30.187 29.762 -0.598 0.000 1.460 114 H HN -0.017 nan 8.280 nan 0.000 0.478 115 F N 2.040 121.999 119.950 0.014 0.000 2.565 115 F HA 0.200 4.728 4.527 0.002 0.000 0.313 115 F C 0.072 175.841 175.800 -0.051 0.000 1.091 115 F CA -1.478 56.505 58.000 -0.028 0.000 0.915 115 F CB 1.455 40.414 39.000 -0.069 0.000 1.208 115 F HN -0.031 nan 8.300 nan 0.000 0.453 116 D N -0.207 120.273 120.400 0.133 0.000 2.371 116 D HA 0.079 4.720 4.640 0.003 0.000 0.242 116 D C 0.361 176.696 176.300 0.057 0.000 1.218 116 D CA -0.185 53.855 54.000 0.066 0.000 0.945 116 D CB 0.654 41.479 40.800 0.042 0.000 1.137 116 D HN 0.403 nan 8.370 nan 0.000 0.464 117 D N -0.857 119.557 120.400 0.023 0.000 2.144 117 D HA -0.139 4.502 4.640 0.003 0.000 0.200 117 D C 1.702 178.003 176.300 0.002 0.000 0.978 117 D CA 1.224 55.226 54.000 0.004 0.000 0.833 117 D CB -0.185 40.617 40.800 0.004 0.000 0.961 117 D HN 0.589 nan 8.370 nan 0.000 0.470 118 K N 0.965 121.373 120.400 0.013 0.000 2.032 118 K HA -0.201 4.120 4.320 0.003 0.000 0.209 118 K C 1.812 178.415 176.600 0.005 0.000 1.048 118 K CA 1.437 57.731 56.287 0.012 0.000 0.927 118 K CB 0.028 32.540 32.500 0.019 0.000 0.712 118 K HN 0.077 nan 8.250 nan 0.000 0.441 119 E N 0.130 120.342 120.200 0.020 0.000 2.118 119 E HA -0.186 4.165 4.350 0.003 0.000 0.195 119 E C 1.033 177.554 176.600 -0.132 0.000 0.992 119 E CA 1.131 57.531 56.400 -0.000 0.000 0.804 119 E CB -0.168 29.617 29.700 0.142 0.000 0.741 119 E HN 0.399 nan 8.360 nan 0.000 0.458 120 I N -1.167 119.328 120.570 -0.124 0.000 2.664 120 I HA 0.220 4.391 4.170 0.003 0.000 0.291 120 I C 0.279 176.355 176.117 -0.068 0.000 1.120 120 I CA 0.069 61.251 61.300 -0.196 0.000 1.503 120 I CB 0.194 38.009 38.000 -0.309 0.000 1.506 120 I HN -0.066 nan 8.210 nan 0.000 0.621 121 A N 2.395 125.196 122.820 -0.032 0.000 1.999 121 A HA 0.225 4.547 4.320 0.003 0.000 0.190 121 A C 1.773 179.367 177.584 0.018 0.000 1.737 121 A CA 0.032 52.078 52.037 0.015 0.000 1.257 121 A CB -0.070 18.941 19.000 0.017 0.000 1.401 121 A HN 0.431 nan 8.150 nan 0.000 0.430 122 E N -0.009 120.186 120.200 -0.008 0.000 2.047 122 E HA -0.149 4.203 4.350 0.003 0.000 0.191 122 E C 1.884 178.482 176.600 -0.003 0.000 0.987 122 E CA 1.357 57.757 56.400 -0.000 0.000 0.799 122 E CB -0.150 29.545 29.700 -0.008 0.000 0.752 122 E HN 0.433 nan 8.360 nan 0.000 0.449 123 L N 1.110 122.290 121.223 -0.072 0.000 2.012 123 L HA -0.188 4.154 4.340 0.003 0.000 0.210 123 L C 2.152 179.072 176.870 0.083 0.000 1.073 123 L CA 2.050 56.847 54.840 -0.071 0.000 0.748 123 L CB -0.840 41.036 42.059 -0.305 0.000 0.891 123 L HN 0.056 nan 8.230 nan 0.000 0.431 124 T N -0.321 114.318 114.554 0.141 0.000 2.867 124 T HA -0.137 4.215 4.350 0.003 0.000 0.268 124 T C 1.808 176.567 174.700 0.100 0.000 1.057 124 T CA 1.324 63.553 62.100 0.215 0.000 1.136 124 T CB -0.347 68.693 68.868 0.287 0.000 0.874 124 T HN 0.306 nan 8.240 nan 0.000 0.466 125 L N 1.590 122.861 121.223 0.080 0.000 2.017 125 L HA 0.045 4.386 4.340 0.003 0.000 0.208 125 L C 2.621 179.553 176.870 0.104 0.000 1.073 125 L CA 1.870 56.754 54.840 0.072 0.000 0.745 125 L CB -0.975 41.123 42.059 0.065 0.000 0.894 125 L HN 0.215 nan 8.230 nan 0.000 0.432 126 A N -1.075 121.827 122.820 0.137 0.000 1.865 126 A HA -0.179 4.143 4.320 0.003 0.000 0.217 126 A C 2.285 179.950 177.584 0.134 0.000 1.191 126 A CA 2.181 54.370 52.037 0.254 0.000 0.623 126 A CB -1.239 17.908 19.000 0.245 0.000 0.826 126 A HN 0.302 nan 8.150 nan 0.000 0.444 127 V N -0.099 119.854 119.914 0.065 0.000 2.332 127 V HA -0.235 3.887 4.120 0.003 0.000 0.248 127 V C 2.817 178.871 176.094 -0.067 0.000 1.055 127 V CA 2.425 64.711 62.300 -0.024 0.000 1.038 127 V CB -0.719 31.089 31.823 -0.026 0.000 0.651 127 V HN 0.576 nan 8.190 nan 0.000 0.450 128 S N -0.201 115.481 115.700 -0.030 0.000 2.383 128 S HA -0.095 4.377 4.470 0.003 0.000 0.227 128 S C 2.142 176.711 174.600 -0.052 0.000 1.026 128 S CA 1.275 59.447 58.200 -0.046 0.000 0.981 128 S CB -0.337 62.848 63.200 -0.025 0.000 0.818 128 S HN 0.655 nan 8.310 nan 0.000 0.472 129 A N 1.139 123.951 122.820 -0.014 0.000 1.897 129 A HA 0.026 4.348 4.320 0.003 0.000 0.215 129 A C 2.062 179.650 177.584 0.007 0.000 1.181 129 A CA 0.985 53.032 52.037 0.018 0.000 0.620 129 A CB -0.581 18.545 19.000 0.210 0.000 0.821 129 A HN 0.416 nan 8.150 nan 0.000 0.443 130 I N 0.876 121.288 120.570 -0.263 0.000 2.315 130 I HA -0.201 3.970 4.170 0.003 0.000 0.248 130 I C 1.866 177.918 176.117 -0.109 0.000 1.117 130 I CA 1.261 62.319 61.300 -0.402 0.000 1.404 130 I CB -0.630 36.709 38.000 -1.102 0.000 1.071 130 I HN 0.283 nan 8.210 nan 0.000 0.419 131 N N 0.777 119.408 118.700 -0.115 0.000 2.137 131 N HA -0.192 4.549 4.740 0.003 0.000 0.190 131 N C 1.820 177.308 175.510 -0.035 0.000 1.017 131 N CA 1.701 54.710 53.050 -0.068 0.000 0.859 131 N CB -0.179 38.256 38.487 -0.087 0.000 1.002 131 N HN 0.517 nan 8.380 nan 0.000 0.428 132 A N 0.269 123.062 122.820 -0.045 0.000 1.872 132 A HA -0.085 4.236 4.320 0.003 0.000 0.214 132 A C 2.068 179.701 177.584 0.082 0.000 1.187 132 A CA 0.808 52.812 52.037 -0.054 0.000 0.614 132 A CB -1.135 17.784 19.000 -0.135 0.000 0.826 132 A HN 0.383 nan 8.150 nan 0.000 0.442 133 W N 0.716 122.093 121.300 0.127 0.000 2.321 133 W HA -0.212 4.450 4.660 0.003 0.000 0.306 133 W C 2.143 178.764 176.519 0.171 0.000 1.217 133 W CA 1.089 58.553 57.345 0.199 0.000 1.257 133 W CB -0.338 29.233 29.460 0.185 0.000 1.145 133 W HN 0.330 nan 8.180 nan 0.000 0.509 134 N N 0.190 119.070 118.700 0.301 0.000 2.149 134 N HA -0.144 4.598 4.740 0.003 0.000 0.188 134 N C 1.519 177.089 175.510 0.100 0.000 1.019 134 N CA 1.435 54.595 53.050 0.183 0.000 0.857 134 N CB -0.639 37.901 38.487 0.088 0.000 0.997 134 N HN 0.245 nan 8.380 nan 0.000 0.426 135 R N -0.496 120.012 120.500 0.014 0.000 2.092 135 R HA 0.022 4.363 4.340 0.003 0.000 0.231 135 R C 1.915 178.070 176.300 -0.242 0.000 1.119 135 R CA 0.935 56.949 56.100 -0.143 0.000 0.970 135 R CB -0.307 29.843 30.300 -0.250 0.000 0.864 135 R HN 0.186 nan 8.270 nan 0.000 0.440 136 F N -0.280 119.543 119.950 -0.211 0.000 2.146 136 F HA -0.041 4.488 4.527 0.002 0.000 0.298 136 F C 2.563 178.276 175.800 -0.144 0.000 1.096 136 F CA 1.514 59.280 58.000 -0.390 0.000 1.275 136 F CB -0.879 37.670 39.000 -0.751 0.000 1.008 136 F HN 0.124 nan 8.300 nan 0.000 0.480 137 G N -0.061 108.880 108.800 0.234 0.000 2.459 137 G HA2 -0.203 3.758 3.960 0.003 0.000 0.217 137 G HA3 -0.203 3.758 3.960 0.003 0.000 0.217 137 G C 1.767 176.736 174.900 0.114 0.000 1.183 137 G CA 1.362 46.585 45.100 0.205 0.000 0.776 137 G HN 0.238 nan 8.290 nan 0.000 0.552 138 V N 1.582 121.543 119.914 0.078 0.000 2.307 138 V HA 0.096 4.218 4.120 0.003 0.000 0.245 138 V C 2.360 178.454 176.094 0.000 0.000 1.045 138 V CA 1.020 63.344 62.300 0.039 0.000 1.024 138 V CB -1.241 30.594 31.823 0.021 0.000 0.651 138 V HN 0.461 nan 8.190 nan 0.000 0.449 144 P HA 0.000 nan 4.420 nan 0.000 0.216 144 P CA 0.000 63.213 63.100 0.188 0.000 0.800 144 P CB 0.000 31.727 31.700 0.045 0.000 0.726