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 3h4s_1_E DATA FIRST_RESID 19 DATA SEQUENCE ETKYXXXXXX XXXXXDVEEF VSELCKGFSL LADPERHLIT AESLRRNSGI DATA SEQUENCE LGIEGMSKED AQGMVREGDL DGDGALNQTE FCVLMVRLSP EMMEDAETWL DATA SEQUENCE EKALTQE 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.617 176.600 0.028 0.000 1.382 19 E CA 0.000 56.433 56.400 0.056 0.000 0.976 19 E CB 0.000 29.738 29.700 0.062 0.000 0.812 20 T N -2.007 112.556 114.554 0.015 0.000 2.986 20 T HA 0.177 4.527 4.350 -0.000 0.000 0.264 20 T C 1.282 175.980 174.700 -0.003 0.000 0.964 20 T CA -0.085 62.001 62.100 -0.025 0.000 0.895 20 T CB 0.835 69.642 68.868 -0.101 0.000 1.163 20 T HN 0.179 nan 8.240 nan 0.000 0.517 21 K N 0.215 120.618 120.400 0.006 0.000 2.063 21 K HA 0.156 4.476 4.320 -0.000 0.000 0.204 21 K C 0.166 176.717 176.600 -0.082 0.000 1.039 21 K CA 0.076 56.317 56.287 -0.076 0.000 0.957 21 K CB -0.162 32.217 32.500 -0.201 0.000 0.764 21 K HN 0.297 nan 8.250 nan 0.000 0.447 35 V N 2.011 121.938 119.914 0.021 0.000 2.427 35 V HA -0.111 4.009 4.120 -0.000 0.000 0.248 35 V C 2.068 178.207 176.094 0.075 0.000 1.051 35 V CA 2.216 64.539 62.300 0.038 0.000 1.048 35 V CB -0.850 30.961 31.823 -0.019 0.000 0.666 35 V HN 0.414 nan 8.190 nan 0.000 0.456 36 E N 0.661 120.880 120.200 0.032 0.000 2.435 36 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 36 E C 1.964 178.592 176.600 0.047 0.000 1.029 36 E CA 0.803 57.216 56.400 0.022 0.000 0.865 36 E CB -0.112 29.591 29.700 0.005 0.000 0.833 36 E HN 0.728 nan 8.360 nan 0.000 0.510 37 E N 0.206 120.451 120.200 0.075 0.000 2.230 37 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 37 E C 1.377 178.058 176.600 0.136 0.000 0.987 37 E CA 0.174 56.623 56.400 0.081 0.000 0.841 37 E CB 0.019 29.762 29.700 0.071 0.000 0.783 37 E HN 0.242 nan 8.360 nan 0.000 0.481 38 F N 0.618 120.560 119.950 -0.014 0.000 2.163 38 F HA -0.089 4.438 4.527 -0.000 0.000 0.297 38 F C 1.865 177.662 175.800 -0.005 0.000 1.094 38 F CA 0.817 58.810 58.000 -0.011 0.000 1.290 38 F CB -0.326 38.658 39.000 -0.026 0.000 1.017 38 F HN -0.146 nan 8.300 nan 0.000 0.483 39 V N -0.743 119.163 119.914 -0.013 0.000 2.407 39 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 39 V C 2.659 178.704 176.094 -0.082 0.000 1.055 39 V CA 1.970 64.207 62.300 -0.105 0.000 1.049 39 V CB -1.037 30.758 31.823 -0.046 0.000 0.662 39 V HN 0.472 nan 8.190 nan 0.000 0.455 40 S N -0.763 114.918 115.700 -0.031 0.000 2.402 40 S HA -0.226 4.244 4.470 -0.000 0.000 0.229 40 S C 2.061 176.650 174.600 -0.019 0.000 1.021 40 S CA 1.819 60.011 58.200 -0.014 0.000 0.974 40 S CB -0.142 63.064 63.200 0.010 0.000 0.800 40 S HN 0.767 nan 8.310 nan 0.000 0.484 41 E N 0.332 120.507 120.200 -0.042 0.000 2.076 41 E HA -0.045 4.305 4.350 -0.000 0.000 0.190 41 E C 2.062 178.622 176.600 -0.066 0.000 0.979 41 E CA 0.834 57.211 56.400 -0.039 0.000 0.807 41 E CB -0.206 29.486 29.700 -0.013 0.000 0.761 41 E HN 0.535 nan 8.360 nan 0.000 0.454 42 L N 0.490 121.600 121.223 -0.188 0.000 2.083 42 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 42 L C 2.722 179.702 176.870 0.184 0.000 1.083 42 L CA 0.880 55.685 54.840 -0.058 0.000 0.752 42 L CB -0.445 41.438 42.059 -0.293 0.000 0.899 42 L HN 0.373 nan 8.230 nan 0.000 0.433 43 C N -0.202 119.141 119.300 0.073 0.000 2.419 43 C HA -0.134 4.326 4.460 -0.000 0.000 0.281 43 C C 2.803 177.869 174.990 0.127 0.000 1.336 43 C CA 0.687 59.754 59.018 0.082 0.000 1.770 43 C CB -0.751 26.980 27.740 -0.014 0.000 1.929 43 C HN 0.399 nan 8.230 nan 0.000 0.509 44 K N 0.240 120.692 120.400 0.086 0.000 2.116 44 K HA -0.029 4.291 4.320 -0.000 0.000 0.203 44 K C 2.247 178.889 176.600 0.069 0.000 1.052 44 K CA 1.356 57.685 56.287 0.070 0.000 0.952 44 K CB -0.388 32.137 32.500 0.042 0.000 0.729 44 K HN 0.561 nan 8.250 nan 0.000 0.446 45 G N 0.758 109.614 108.800 0.094 0.000 2.408 45 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 45 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 45 G C 1.315 176.167 174.900 -0.079 0.000 1.150 45 G CA 0.218 45.357 45.100 0.064 0.000 0.776 45 G HN 0.238 nan 8.290 nan 0.000 0.542 46 F N 2.446 122.237 119.950 -0.265 0.000 2.091 46 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 46 F C 2.814 178.451 175.800 -0.272 0.000 1.103 46 F CA 2.026 59.724 58.000 -0.502 0.000 1.228 46 F CB -0.233 38.578 39.000 -0.314 0.000 0.984 46 F HN 0.151 nan 8.300 nan 0.000 0.477 47 S N 0.584 116.287 115.700 0.006 0.000 2.419 47 S HA -0.160 4.310 4.470 -0.000 0.000 0.233 47 S C 1.953 176.464 174.600 -0.147 0.000 1.016 47 S CA 1.186 59.358 58.200 -0.047 0.000 0.974 47 S CB -0.492 62.748 63.200 0.067 0.000 0.786 47 S HN 0.382 nan 8.310 nan 0.000 0.492 48 L N 0.825 121.960 121.223 -0.145 0.000 2.044 48 L HA 0.061 4.401 4.340 -0.000 0.000 0.205 48 L C 1.816 178.575 176.870 -0.184 0.000 1.075 48 L CA 1.244 56.008 54.840 -0.126 0.000 0.747 48 L CB -0.160 41.852 42.059 -0.079 0.000 0.903 48 L HN 0.289 nan 8.230 nan 0.000 0.435 49 L N -0.882 120.168 121.223 -0.287 0.000 2.509 49 L HA 0.178 4.518 4.340 -0.000 0.000 0.222 49 L C 1.130 177.776 176.870 -0.373 0.000 1.123 49 L CA -0.313 54.348 54.840 -0.298 0.000 0.856 49 L CB -0.559 41.303 42.059 -0.328 0.000 0.985 49 L HN 0.117 nan 8.230 nan 0.000 0.456 50 A N 0.456 122.969 122.820 -0.512 0.000 2.407 50 A HA 0.025 4.345 4.320 -0.000 0.000 0.248 50 A C 0.017 177.431 177.584 -0.282 0.000 1.082 50 A CA -0.308 51.414 52.037 -0.525 0.000 0.785 50 A CB 0.122 18.669 19.000 -0.756 0.000 1.020 50 A HN 0.169 nan 8.150 nan 0.000 0.489 51 D N 3.300 123.561 120.400 -0.232 0.000 2.346 51 D HA 0.085 4.725 4.640 -0.000 0.000 0.260 51 D C -1.306 174.882 176.300 -0.186 0.000 1.252 51 D CA -1.439 52.460 54.000 -0.169 0.000 0.895 51 D CB 1.006 41.722 40.800 -0.141 0.000 1.097 51 D HN 0.254 nan 8.370 nan 0.000 0.489 52 P HA -0.160 nan 4.420 nan 0.000 0.222 52 P C 0.871 177.962 177.300 -0.348 0.000 1.142 52 P CA 1.039 64.044 63.100 -0.158 0.000 0.788 52 P CB 0.543 32.190 31.700 -0.089 0.000 0.767 53 E N -0.677 119.319 120.200 -0.340 0.000 2.162 53 E HA 0.030 4.380 4.350 -0.000 0.000 0.193 53 E C 2.220 178.538 176.600 -0.470 0.000 0.953 53 E CA 0.084 56.255 56.400 -0.382 0.000 0.849 53 E CB 0.121 29.710 29.700 -0.185 0.000 0.810 53 E HN -0.102 nan 8.360 nan 0.000 0.470 54 R N -0.085 120.237 120.500 -0.296 0.000 2.200 54 R HA 0.018 4.358 4.340 -0.000 0.000 0.208 54 R C 0.010 176.277 176.300 -0.055 0.000 1.033 54 R CA 0.702 56.715 56.100 -0.144 0.000 1.000 54 R CB -0.176 30.083 30.300 -0.069 0.000 0.906 54 R HN 0.361 nan 8.270 nan 0.000 0.462 55 H N -0.808 118.266 119.070 0.007 0.000 2.862 55 H HA -0.146 4.410 4.556 -0.000 0.000 0.290 55 H C -0.405 175.000 175.328 0.129 0.000 1.211 55 H CA 0.913 56.996 56.048 0.058 0.000 1.140 55 H CB -2.040 27.778 29.762 0.094 0.000 1.341 55 H HN 0.150 nan 8.280 nan 0.000 0.392 56 L N 0.023 121.286 121.223 0.067 0.000 2.424 56 L HA 0.501 4.841 4.340 -0.000 0.000 0.258 56 L C 0.543 177.315 176.870 -0.164 0.000 0.995 56 L CA -0.941 53.941 54.840 0.069 0.000 0.821 56 L CB 2.442 44.560 42.059 0.097 0.000 1.383 56 L HN -0.073 nan 8.230 nan 0.000 0.410 57 I N 1.523 121.971 120.570 -0.204 0.000 2.337 57 I HA 0.219 4.389 4.170 -0.000 0.000 0.291 57 I C 0.510 176.571 176.117 -0.095 0.000 1.046 57 I CA 0.035 61.187 61.300 -0.246 0.000 1.324 57 I CB 1.340 39.158 38.000 -0.303 0.000 1.409 57 I HN 0.675 nan 8.210 nan 0.000 0.494 58 T N 2.257 116.755 114.554 -0.093 0.000 2.922 58 T HA 0.569 4.919 4.350 -0.000 0.000 0.281 58 T C 1.116 175.791 174.700 -0.041 0.000 1.005 58 T CA -0.253 61.819 62.100 -0.048 0.000 0.982 58 T CB 1.797 70.637 68.868 -0.047 0.000 1.158 58 T HN 0.501 nan 8.240 nan 0.000 0.566 59 A N 0.348 123.154 122.820 -0.023 0.000 1.858 59 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 59 A C 2.166 179.735 177.584 -0.026 0.000 1.190 59 A CA 1.628 53.655 52.037 -0.016 0.000 0.617 59 A CB -1.114 17.881 19.000 -0.008 0.000 0.827 59 A HN 0.950 nan 8.150 nan 0.000 0.443 60 E N -0.021 120.161 120.200 -0.031 0.000 2.208 60 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 60 E C 2.316 178.887 176.600 -0.048 0.000 0.988 60 E CA 1.195 57.575 56.400 -0.034 0.000 0.828 60 E CB -0.167 29.514 29.700 -0.032 0.000 0.763 60 E HN 0.769 nan 8.360 nan 0.000 0.478 61 S N 1.216 116.877 115.700 -0.065 0.000 2.377 61 S HA -0.116 4.354 4.470 -0.000 0.000 0.223 61 S C 2.126 176.671 174.600 -0.093 0.000 1.030 61 S CA 0.458 58.605 58.200 -0.089 0.000 0.970 61 S CB -0.228 62.899 63.200 -0.122 0.000 0.830 61 S HN 0.201 nan 8.310 nan 0.000 0.473 62 L N 2.115 123.286 121.223 -0.086 0.000 2.042 62 L HA 0.055 4.395 4.340 -0.000 0.000 0.210 62 L C 2.664 179.507 176.870 -0.045 0.000 1.076 62 L CA 2.231 57.028 54.840 -0.072 0.000 0.749 62 L CB -0.939 41.094 42.059 -0.043 0.000 0.893 62 L HN 0.425 nan 8.230 nan 0.000 0.432 63 R N -0.786 119.693 120.500 -0.035 0.000 2.075 63 R HA -0.177 4.163 4.340 -0.000 0.000 0.232 63 R C 2.570 178.854 176.300 -0.027 0.000 1.126 63 R CA 1.582 57.668 56.100 -0.023 0.000 0.963 63 R CB -0.264 30.025 30.300 -0.018 0.000 0.858 63 R HN 0.423 nan 8.270 nan 0.000 0.435 64 R N 0.258 120.736 120.500 -0.037 0.000 2.061 64 R HA -0.038 4.302 4.340 -0.000 0.000 0.230 64 R C 1.458 177.733 176.300 -0.040 0.000 1.140 64 R CA 1.907 57.985 56.100 -0.037 0.000 0.940 64 R CB -0.172 30.102 30.300 -0.043 0.000 0.839 64 R HN 0.293 nan 8.270 nan 0.000 0.429 65 N N 0.555 119.222 118.700 -0.055 0.000 2.550 65 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 65 N C 1.567 177.051 175.510 -0.043 0.000 1.110 65 N CA 1.179 54.195 53.050 -0.057 0.000 0.912 65 N CB 0.096 38.531 38.487 -0.087 0.000 0.968 65 N HN 0.382 nan 8.380 nan 0.000 0.448 66 S N 0.084 115.764 115.700 -0.033 0.000 2.399 66 S HA -0.065 4.405 4.470 -0.000 0.000 0.231 66 S C 2.132 176.727 174.600 -0.008 0.000 1.022 66 S CA 1.093 59.284 58.200 -0.016 0.000 0.983 66 S CB -0.905 62.291 63.200 -0.007 0.000 0.803 66 S HN 0.301 nan 8.310 nan 0.000 0.480 67 G N 2.139 110.933 108.800 -0.011 0.000 2.498 67 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.219 67 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.219 67 G C 1.344 176.241 174.900 -0.006 0.000 1.119 67 G CA 0.810 45.906 45.100 -0.007 0.000 0.766 67 G HN 0.819 nan 8.290 nan 0.000 0.552 68 I N -2.183 118.381 120.570 -0.010 0.000 3.251 68 I HA 0.207 4.377 4.170 -0.000 0.000 0.277 68 I C 1.636 177.752 176.117 -0.001 0.000 1.268 68 I CA 0.364 61.659 61.300 -0.008 0.000 1.449 68 I CB 0.118 38.110 38.000 -0.013 0.000 1.083 68 I HN -0.067 nan 8.210 nan 0.000 0.464 69 L N 2.009 123.234 121.223 0.002 0.000 2.591 69 L HA 0.379 4.719 4.340 -0.000 0.000 0.228 69 L C 1.704 178.582 176.870 0.014 0.000 1.133 69 L CA 1.122 55.969 54.840 0.011 0.000 0.880 69 L CB -0.707 41.363 42.059 0.018 0.000 1.033 69 L HN 0.608 nan 8.230 nan 0.000 0.450 70 G N -0.551 108.255 108.800 0.009 0.000 2.157 70 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.239 70 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.239 70 G C 0.431 175.338 174.900 0.012 0.000 0.982 70 G CA -0.034 45.072 45.100 0.010 0.000 0.650 70 G HN 0.261 nan 8.290 nan 0.000 0.527 71 I N 1.439 122.016 120.570 0.012 0.000 2.325 71 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 71 I C 0.499 176.621 176.117 0.009 0.000 1.019 71 I CA -0.192 61.117 61.300 0.014 0.000 1.302 71 I CB 0.964 38.974 38.000 0.017 0.000 1.401 71 I HN 0.155 nan 8.210 nan 0.000 0.485 72 E N 3.362 123.568 120.200 0.009 0.000 2.339 72 E HA 0.509 4.858 4.350 -0.000 0.000 0.262 72 E C 0.458 177.062 176.600 0.007 0.000 0.934 72 E CA -0.695 55.709 56.400 0.006 0.000 0.802 72 E CB 1.779 31.482 29.700 0.006 0.000 1.275 72 E HN 0.778 nan 8.360 nan 0.000 0.427 73 G N 1.320 110.123 108.800 0.005 0.000 2.179 73 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.257 73 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.257 73 G C 0.069 174.973 174.900 0.006 0.000 1.010 73 G CA 0.610 45.713 45.100 0.005 0.000 0.736 73 G HN 0.391 nan 8.290 nan 0.000 0.513 74 M N 2.159 121.762 119.600 0.005 0.000 2.146 74 M HA 0.473 4.953 4.480 -0.000 0.000 0.352 74 M C 1.076 177.378 176.300 0.003 0.000 1.343 74 M CA 0.064 55.368 55.300 0.006 0.000 1.115 74 M CB 0.573 33.177 32.600 0.006 0.000 1.657 74 M HN 0.575 nan 8.290 nan 0.000 0.471 75 S N 4.674 120.376 115.700 0.004 0.000 2.669 75 S HA 0.336 4.806 4.470 -0.000 0.000 0.270 75 S C 0.643 175.244 174.600 0.002 0.000 1.225 75 S CA -0.678 57.523 58.200 0.002 0.000 0.991 75 S CB 1.327 64.529 63.200 0.003 0.000 0.987 75 S HN 0.845 nan 8.310 nan 0.000 0.552 76 K N 0.293 120.692 120.400 -0.000 0.000 2.211 76 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 76 K C 1.624 178.225 176.600 0.002 0.000 1.050 76 K CA 1.350 57.636 56.287 -0.001 0.000 0.945 76 K CB -0.184 32.315 32.500 -0.003 0.000 0.732 76 K HN 0.591 nan 8.250 nan 0.000 0.451 77 E N 0.824 121.026 120.200 0.004 0.000 2.216 77 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 77 E C 1.333 177.938 176.600 0.008 0.000 0.988 77 E CA 0.874 57.277 56.400 0.006 0.000 0.834 77 E CB 0.101 29.804 29.700 0.005 0.000 0.772 77 E HN 0.204 nan 8.360 nan 0.000 0.479 78 D N -0.026 120.379 120.400 0.009 0.000 2.091 78 D HA -0.088 4.552 4.640 -0.000 0.000 0.199 78 D C 1.876 178.185 176.300 0.014 0.000 0.980 78 D CA 1.374 55.381 54.000 0.012 0.000 0.831 78 D CB -0.401 40.407 40.800 0.012 0.000 0.987 78 D HN 0.185 nan 8.370 nan 0.000 0.460 79 A N 1.231 124.057 122.820 0.010 0.000 1.873 79 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 79 A C 2.172 179.764 177.584 0.013 0.000 1.193 79 A CA 1.990 54.033 52.037 0.010 0.000 0.629 79 A CB -0.908 18.092 19.000 0.000 0.000 0.826 79 A HN 0.244 nan 8.150 nan 0.000 0.447 80 Q N -1.038 118.768 119.800 0.010 0.000 2.096 80 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 80 Q C 2.256 178.267 176.000 0.018 0.000 0.982 80 Q CA 1.333 57.143 55.803 0.012 0.000 0.850 80 Q CB -0.500 28.243 28.738 0.009 0.000 0.901 80 Q HN 0.712 nan 8.270 nan 0.000 0.422 81 G N 0.640 109.451 108.800 0.018 0.000 2.421 81 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 81 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 81 G C 1.364 176.280 174.900 0.027 0.000 1.171 81 G CA 0.799 45.912 45.100 0.020 0.000 0.775 81 G HN 0.202 nan 8.290 nan 0.000 0.543 82 M N 0.099 119.718 119.600 0.031 0.000 2.279 82 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 82 M C 2.533 178.865 176.300 0.054 0.000 1.062 82 M CA 0.704 56.030 55.300 0.043 0.000 1.099 82 M CB -0.104 32.525 32.600 0.047 0.000 1.394 82 M HN 0.128 nan 8.290 nan 0.000 0.426 83 V N -0.194 119.747 119.914 0.046 0.000 2.407 83 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 83 V C 2.256 178.380 176.094 0.050 0.000 1.041 83 V CA 1.485 63.816 62.300 0.052 0.000 1.040 83 V CB -0.625 31.220 31.823 0.037 0.000 0.671 83 V HN 0.410 nan 8.190 nan 0.000 0.455 84 R N -0.015 120.507 120.500 0.038 0.000 2.105 84 R HA -0.219 4.121 4.340 -0.000 0.000 0.239 84 R C 2.355 178.677 176.300 0.037 0.000 1.135 84 R CA 1.675 57.795 56.100 0.034 0.000 0.967 84 R CB -0.298 30.017 30.300 0.026 0.000 0.861 84 R HN 0.440 nan 8.270 nan 0.000 0.442 85 E N -0.068 120.155 120.200 0.038 0.000 2.070 85 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 85 E C 1.656 178.282 176.600 0.043 0.000 1.004 85 E CA 1.844 58.266 56.400 0.037 0.000 0.805 85 E CB -0.371 29.351 29.700 0.037 0.000 0.744 85 E HN 0.410 nan 8.360 nan 0.000 0.451 86 G N -0.649 108.188 108.800 0.060 0.000 3.088 86 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.217 86 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.217 86 G C -0.063 174.883 174.900 0.077 0.000 1.159 86 G CA -0.054 45.089 45.100 0.073 0.000 0.760 86 G HN 0.120 nan 8.290 nan 0.000 0.550 87 D N 0.609 121.049 120.400 0.066 0.000 2.358 87 D HA 0.229 4.869 4.640 -0.000 0.000 0.258 87 D C 0.830 177.160 176.300 0.049 0.000 1.223 87 D CA -0.279 53.758 54.000 0.061 0.000 0.886 87 D CB 1.403 42.233 40.800 0.050 0.000 1.120 87 D HN -0.103 nan 8.370 nan 0.000 0.482 88 L N 3.370 124.623 121.223 0.051 0.000 2.453 88 L HA 0.080 4.420 4.340 -0.000 0.000 0.190 88 L C 1.799 178.690 176.870 0.036 0.000 1.093 88 L CA 0.742 55.607 54.840 0.041 0.000 0.834 88 L CB -0.591 41.493 42.059 0.042 0.000 1.090 88 L HN 0.462 nan 8.230 nan 0.000 0.489 89 D N -0.224 120.199 120.400 0.038 0.000 2.350 89 D HA 0.011 4.651 4.640 -0.000 0.000 0.216 89 D C 1.309 177.627 176.300 0.030 0.000 0.968 89 D CA 0.883 54.903 54.000 0.033 0.000 0.894 89 D CB -0.419 40.401 40.800 0.034 0.000 0.909 89 D HN 0.318 nan 8.370 nan 0.000 0.520 90 G N 1.417 110.237 108.800 0.034 0.000 2.298 90 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.287 90 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.287 90 G C 0.232 175.149 174.900 0.028 0.000 1.075 90 G CA 0.431 45.549 45.100 0.030 0.000 0.960 90 G HN 0.584 nan 8.290 nan 0.000 0.502 91 D N -1.184 119.236 120.400 0.033 0.000 2.398 91 D HA 0.386 5.026 4.640 -0.000 0.000 0.210 91 D C 1.676 177.993 176.300 0.027 0.000 1.094 91 D CA 0.364 54.381 54.000 0.029 0.000 0.839 91 D CB -0.279 40.540 40.800 0.032 0.000 0.963 91 D HN 1.550 nan 8.370 nan 0.000 0.506 92 G N -0.700 108.117 108.800 0.029 0.000 2.132 92 G HA2 0.106 4.066 3.960 -0.000 0.000 0.234 92 G HA3 0.106 4.066 3.960 -0.000 0.000 0.234 92 G C 0.283 175.199 174.900 0.027 0.000 0.989 92 G CA 0.123 45.239 45.100 0.025 0.000 0.676 92 G HN 1.004 nan 8.290 nan 0.000 0.522 93 A N -1.421 121.423 122.820 0.039 0.000 2.588 93 A HA 0.882 5.202 4.320 -0.000 0.000 0.290 93 A C -1.613 176.019 177.584 0.080 0.000 1.136 93 A CA -0.728 51.336 52.037 0.045 0.000 0.681 93 A CB 1.264 20.285 19.000 0.035 0.000 1.282 93 A HN 0.970 nan 8.150 nan 0.000 0.421 94 L N 2.205 123.491 121.223 0.105 0.000 2.333 94 L HA 0.387 4.727 4.340 -0.000 0.000 0.280 94 L C 0.511 177.559 176.870 0.297 0.000 1.004 94 L CA -0.292 54.660 54.840 0.186 0.000 0.820 94 L CB 1.362 43.554 42.059 0.222 0.000 1.247 94 L HN 0.910 nan 8.230 nan 0.000 0.416 95 N N 1.903 120.754 118.700 0.251 0.000 2.447 95 N HA 0.168 4.908 4.740 -0.000 0.000 0.271 95 N C 0.351 175.921 175.510 0.100 0.000 1.226 95 N CA -0.742 52.439 53.050 0.219 0.000 0.980 95 N CB 1.038 39.580 38.487 0.091 0.000 1.206 95 N HN 0.584 nan 8.380 nan 0.000 0.558 96 Q N -0.487 119.082 119.800 -0.386 0.000 2.124 96 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 96 Q C 1.556 177.460 176.000 -0.160 0.000 0.977 96 Q CA 1.961 57.357 55.803 -0.679 0.000 0.850 96 Q CB -0.085 28.155 28.738 -0.830 0.000 0.901 96 Q HN 0.710 nan 8.270 nan 0.000 0.429 97 T N 0.654 115.162 114.554 -0.077 0.000 2.674 97 T HA -0.160 4.190 4.350 -0.000 0.000 0.265 97 T C 1.362 176.088 174.700 0.043 0.000 1.039 97 T CA 1.561 63.657 62.100 -0.007 0.000 1.150 97 T CB -0.175 68.698 68.868 0.009 0.000 0.864 97 T HN 0.390 nan 8.240 nan 0.000 0.427 98 E N 0.264 120.515 120.200 0.084 0.000 2.110 98 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 98 E C 1.840 178.528 176.600 0.146 0.000 0.988 98 E CA 0.801 57.266 56.400 0.108 0.000 0.804 98 E CB -0.260 29.515 29.700 0.126 0.000 0.745 98 E HN 0.414 nan 8.360 nan 0.000 0.458 99 F N 1.025 121.012 119.950 0.063 0.000 2.102 99 F HA -0.211 4.316 4.527 0.000 0.000 0.298 99 F C 2.056 177.872 175.800 0.027 0.000 1.105 99 F CA 1.042 59.095 58.000 0.088 0.000 1.239 99 F CB -0.384 38.747 39.000 0.218 0.000 0.991 99 F HN 0.030 nan 8.300 nan 0.000 0.474 100 C N -0.766 118.498 119.300 -0.060 0.000 2.446 100 C HA -0.085 4.375 4.460 -0.000 0.000 0.277 100 C C 2.871 177.780 174.990 -0.135 0.000 1.275 100 C CA 0.880 59.793 59.018 -0.175 0.000 1.727 100 C CB -1.152 26.537 27.740 -0.085 0.000 2.010 100 C HN 0.367 nan 8.230 nan 0.000 0.486 101 V N 1.046 120.921 119.914 -0.064 0.000 2.332 101 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 101 V C 2.350 178.413 176.094 -0.051 0.000 1.055 101 V CA 2.055 64.332 62.300 -0.038 0.000 1.038 101 V CB -0.695 31.127 31.823 -0.003 0.000 0.651 101 V HN 0.534 nan 8.190 nan 0.000 0.450 102 L N -0.663 120.513 121.223 -0.078 0.000 1.988 102 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 102 L C 2.332 179.131 176.870 -0.119 0.000 1.071 102 L CA 2.130 56.920 54.840 -0.082 0.000 0.744 102 L CB -0.552 41.464 42.059 -0.071 0.000 0.893 102 L HN 0.153 nan 8.230 nan 0.000 0.433 103 M N -1.031 118.415 119.600 -0.257 0.000 2.213 103 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 103 M C 2.246 178.563 176.300 0.030 0.000 1.062 103 M CA 1.220 56.403 55.300 -0.194 0.000 1.105 103 M CB -1.283 31.047 32.600 -0.450 0.000 1.385 103 M HN 0.176 nan 8.290 nan 0.000 0.417 104 V N -0.309 119.622 119.914 0.029 0.000 2.667 104 V HA -0.192 3.928 4.120 -0.000 0.000 0.252 104 V C 2.526 178.646 176.094 0.042 0.000 1.065 104 V CA 1.465 63.838 62.300 0.122 0.000 1.083 104 V CB -0.736 31.129 31.823 0.070 0.000 0.692 104 V HN 0.456 nan 8.190 nan 0.000 0.468 105 R N -0.227 120.277 120.500 0.007 0.000 2.093 105 R HA 0.014 4.354 4.340 -0.000 0.000 0.224 105 R C 2.119 178.419 176.300 0.001 0.000 1.101 105 R CA 1.108 57.207 56.100 -0.001 0.000 0.979 105 R CB -0.046 30.250 30.300 -0.007 0.000 0.877 105 R HN 0.432 nan 8.270 nan 0.000 0.441 106 L N -0.071 121.155 121.223 0.005 0.000 2.209 106 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 106 L C 2.491 179.373 176.870 0.019 0.000 1.094 106 L CA 0.595 55.441 54.840 0.010 0.000 0.790 106 L CB -0.348 41.715 42.059 0.007 0.000 0.932 106 L HN 0.217 nan 8.230 nan 0.000 0.447 107 S N 0.537 116.260 115.700 0.038 0.000 2.372 107 S HA -0.133 4.337 4.470 -0.000 0.000 0.227 107 S C -0.127 174.452 174.600 -0.034 0.000 1.044 107 S CA 2.103 60.311 58.200 0.013 0.000 1.050 107 S CB -0.894 62.279 63.200 -0.044 0.000 0.901 107 S HN 0.252 nan 8.310 nan 0.000 0.447 108 P HA -0.099 nan 4.420 nan 0.000 0.214 108 P C 1.197 178.487 177.300 -0.018 0.000 1.162 108 P CA 1.283 64.359 63.100 -0.040 0.000 0.879 108 P CB -0.249 31.428 31.700 -0.038 0.000 0.786 109 E N 0.035 120.230 120.200 -0.009 0.000 2.021 109 E HA -0.219 4.131 4.350 -0.000 0.000 0.200 109 E C 2.303 178.904 176.600 0.003 0.000 1.015 109 E CA 1.391 57.789 56.400 -0.004 0.000 0.824 109 E CB -0.716 28.984 29.700 0.000 0.000 0.762 109 E HN 0.158 nan 8.360 nan 0.000 0.454 110 M N 0.170 119.778 119.600 0.013 0.000 2.106 110 M HA -0.253 4.227 4.480 -0.000 0.000 0.259 110 M C 2.345 178.666 176.300 0.034 0.000 1.068 110 M CA 1.529 56.845 55.300 0.027 0.000 1.100 110 M CB -0.020 32.604 32.600 0.040 0.000 1.351 110 M HN 0.141 nan 8.290 nan 0.000 0.404 111 M N 1.042 120.657 119.600 0.025 0.000 2.156 111 M HA -0.160 4.320 4.480 -0.000 0.000 0.264 111 M C 1.835 178.153 176.300 0.030 0.000 1.067 111 M CA 2.035 57.357 55.300 0.037 0.000 1.131 111 M CB -0.570 32.032 32.600 0.003 0.000 1.368 111 M HN 0.467 nan 8.290 nan 0.000 0.416 112 E N -1.396 118.807 120.200 0.005 0.000 2.396 112 E HA -0.219 4.131 4.350 -0.000 0.000 0.200 112 E C 0.808 177.396 176.600 -0.019 0.000 1.023 112 E CA 1.364 57.760 56.400 -0.006 0.000 0.857 112 E CB -0.507 29.185 29.700 -0.013 0.000 0.775 112 E HN 0.471 nan 8.360 nan 0.000 0.525 113 D N 1.803 122.192 120.400 -0.019 0.000 2.103 113 D HA -0.022 4.618 4.640 -0.000 0.000 0.199 113 D C 1.645 177.886 176.300 -0.099 0.000 0.978 113 D CA 1.726 55.695 54.000 -0.051 0.000 0.829 113 D CB -0.215 40.562 40.800 -0.037 0.000 0.981 113 D HN 0.341 nan 8.370 nan 0.000 0.464 114 A N 1.051 123.843 122.820 -0.048 0.000 2.291 114 A HA -0.011 4.309 4.320 -0.000 0.000 0.220 114 A C 1.525 179.142 177.584 0.055 0.000 1.262 114 A CA 0.231 52.224 52.037 -0.073 0.000 0.867 114 A CB -0.771 18.387 19.000 0.264 0.000 0.888 114 A HN 0.359 nan 8.150 nan 0.000 0.487 115 E N -1.366 118.842 120.200 0.013 0.000 2.478 115 E HA -0.110 4.240 4.350 -0.000 0.000 0.198 115 E C 1.290 177.891 176.600 0.002 0.000 1.046 115 E CA 1.137 57.562 56.400 0.042 0.000 0.870 115 E CB -0.599 29.108 29.700 0.011 0.000 0.818 115 E HN 0.266 nan 8.360 nan 0.000 0.527 116 T N -0.281 114.206 114.554 -0.112 0.000 3.155 116 T HA -0.078 4.272 4.350 -0.000 0.000 0.264 116 T C 0.298 174.870 174.700 -0.215 0.000 1.160 116 T CA 0.429 62.415 62.100 -0.189 0.000 1.075 116 T CB -0.511 68.182 68.868 -0.292 0.000 0.921 116 T HN 0.457 nan 8.240 nan 0.000 0.533 117 W N 0.506 121.801 121.300 -0.008 0.000 3.096 117 W HA 0.288 4.948 4.660 -0.000 0.000 0.241 117 W C 1.522 178.037 176.519 -0.007 0.000 1.316 117 W CA -0.421 56.920 57.345 -0.007 0.000 1.520 117 W CB -0.075 29.381 29.460 -0.007 0.000 1.128 117 W HN 0.318 nan 8.180 nan 0.000 0.707 118 L N -0.916 120.389 121.223 0.136 0.000 2.221 118 L HA 0.009 4.349 4.340 -0.000 0.000 0.202 118 L C 2.220 179.119 176.870 0.049 0.000 1.074 118 L CA 0.806 55.697 54.840 0.085 0.000 0.795 118 L CB -0.461 41.627 42.059 0.048 0.000 0.960 118 L HN -0.070 nan 8.230 nan 0.000 0.458 119 E N 0.306 120.509 120.200 0.005 0.000 2.007 119 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 119 E C 2.101 178.698 176.600 -0.006 0.000 0.999 119 E CA 1.032 57.419 56.400 -0.021 0.000 0.811 119 E CB 0.067 29.727 29.700 -0.068 0.000 0.762 119 E HN 0.168 nan 8.360 nan 0.000 0.450 120 K N 0.618 121.010 120.400 -0.014 0.000 1.991 120 K HA -0.133 4.187 4.320 -0.000 0.000 0.212 120 K C 2.105 178.748 176.600 0.072 0.000 1.049 120 K CA 1.391 57.693 56.287 0.025 0.000 0.932 120 K CB -0.749 31.779 32.500 0.046 0.000 0.717 120 K HN 0.133 nan 8.250 nan 0.000 0.441 121 A N 1.848 124.740 122.820 0.120 0.000 2.019 121 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 121 A C 2.197 179.816 177.584 0.060 0.000 1.164 121 A CA 1.245 53.343 52.037 0.100 0.000 0.644 121 A CB -0.553 18.519 19.000 0.120 0.000 0.805 121 A HN 0.351 nan 8.150 nan 0.000 0.449 122 L N -0.940 120.312 121.223 0.048 0.000 1.955 122 L HA -0.151 4.189 4.340 -0.000 0.000 0.213 122 L C 2.482 179.365 176.870 0.021 0.000 1.072 122 L CA 2.468 57.325 54.840 0.028 0.000 0.755 122 L CB -0.752 41.316 42.059 0.016 0.000 0.888 122 L HN 0.371 nan 8.230 nan 0.000 0.432 123 T N -0.864 113.700 114.554 0.016 0.000 3.113 123 T HA -0.183 4.167 4.350 -0.000 0.000 0.263 123 T C 1.707 176.418 174.700 0.018 0.000 1.143 123 T CA 1.257 63.364 62.100 0.012 0.000 1.090 123 T CB -0.174 68.697 68.868 0.005 0.000 0.922 123 T HN 0.626 nan 8.240 nan 0.000 0.521 124 Q N 0.496 120.313 119.800 0.028 0.000 1.990 124 Q HA -0.063 4.277 4.340 -0.000 0.000 0.200 124 Q C 0.823 176.837 176.000 0.023 0.000 0.980 124 Q CA 0.964 56.786 55.803 0.031 0.000 0.832 124 Q CB -0.225 28.540 28.738 0.045 0.000 0.897 124 Q HN 0.629 nan 8.270 nan 0.000 0.427 125 E N 0.000 120.214 120.200 0.023 0.000 2.725 125 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 125 E CA 0.000 56.410 56.400 0.017 0.000 0.976 125 E CB 0.000 29.710 29.700 0.016 0.000 0.812 125 E HN 0.000 nan 8.360 nan 0.000 0.440