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 2boc_1_C DATA FIRST_RESID 22 DATA SEQUENCE SALHWRAAGA ATVLLVIVLL AGSYLAVLAE RGAPGAQLIT YPRALWWSVE DATA SEQUENCE TATTVGYGDL YPVTLWGRCV AVVVMVAGIT SFGLVTAALA TWFVGREQER DATA SEQUENCE RGH 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.589 174.600 -0.019 0.000 1.055 22 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 22 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 23 A N -0.385 122.402 122.820 -0.054 0.000 1.621 23 A HA 0.464 4.784 4.320 -0.000 0.000 0.299 23 A C -0.020 177.436 177.584 -0.212 0.000 0.673 23 A CA -0.043 51.910 52.037 -0.140 0.000 0.504 23 A CB -0.926 17.933 19.000 -0.235 0.000 1.366 23 A HN 1.951 nan 8.150 nan 0.000 0.349 24 L N 3.037 124.169 121.223 -0.152 0.000 1.989 24 L HA -0.100 4.240 4.340 -0.000 0.000 0.211 24 L C 2.354 179.131 176.870 -0.155 0.000 1.071 24 L CA 3.643 58.424 54.840 -0.099 0.000 0.749 24 L CB -1.121 40.923 42.059 -0.025 0.000 0.890 24 L HN 1.135 nan 8.230 nan 0.000 0.431 25 H N -3.396 115.557 119.070 -0.196 0.000 2.319 25 H HA -0.230 4.326 4.556 -0.000 0.000 0.297 25 H C 1.910 177.045 175.328 -0.321 0.000 1.097 25 H CA 2.014 57.858 56.048 -0.340 0.000 1.285 25 H CB -1.429 28.005 29.762 -0.546 0.000 1.368 25 H HN 0.495 nan 8.280 nan 0.000 0.495 26 W N 0.977 122.053 121.300 -0.375 0.000 2.402 26 W HA 0.068 4.728 4.660 -0.000 0.000 0.286 26 W C 2.812 179.229 176.519 -0.170 0.000 1.221 26 W CA 0.375 57.572 57.345 -0.247 0.000 1.257 26 W CB 0.030 29.289 29.460 -0.334 0.000 1.120 26 W HN 0.083 nan 8.180 nan 0.000 0.551 27 R N 0.341 120.856 120.500 0.024 0.000 2.092 27 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 27 R C 2.326 178.623 176.300 -0.004 0.000 1.119 27 R CA 1.468 57.569 56.100 0.002 0.000 0.970 27 R CB -0.472 29.813 30.300 -0.025 0.000 0.864 27 R HN 0.126 nan 8.270 nan 0.000 0.440 28 A N 0.446 123.256 122.820 -0.018 0.000 1.930 28 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 28 A C 2.259 179.837 177.584 -0.010 0.000 1.175 28 A CA 1.441 53.466 52.037 -0.020 0.000 0.627 28 A CB -0.612 18.370 19.000 -0.030 0.000 0.815 28 A HN 0.432 nan 8.150 nan 0.000 0.443 29 A N -0.166 122.666 122.820 0.021 0.000 1.865 29 A HA 0.076 4.396 4.320 -0.000 0.000 0.217 29 A C 2.471 180.064 177.584 0.015 0.000 1.191 29 A CA 2.126 54.188 52.037 0.042 0.000 0.623 29 A CB -1.586 17.510 19.000 0.161 0.000 0.826 29 A HN 0.764 nan 8.150 nan 0.000 0.444 30 G N -0.447 108.371 108.800 0.029 0.000 2.514 30 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.217 30 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.217 30 G C 1.834 176.718 174.900 -0.025 0.000 1.198 30 G CA 2.186 47.282 45.100 -0.006 0.000 0.780 30 G HN 0.942 nan 8.290 nan 0.000 0.565 31 A N 1.349 124.155 122.820 -0.023 0.000 1.869 31 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 31 A C 2.905 180.462 177.584 -0.044 0.000 1.203 31 A CA 3.191 55.209 52.037 -0.031 0.000 0.638 31 A CB -1.215 17.768 19.000 -0.027 0.000 0.831 31 A HN 1.166 nan 8.150 nan 0.000 0.450 32 A N -1.368 121.421 122.820 -0.051 0.000 1.948 32 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 32 A C 2.302 179.822 177.584 -0.107 0.000 1.177 32 A CA 2.591 54.582 52.037 -0.077 0.000 0.636 32 A CB -1.410 17.539 19.000 -0.085 0.000 0.815 32 A HN 0.514 nan 8.150 nan 0.000 0.449 33 T N -0.500 113.993 114.554 -0.101 0.000 2.708 33 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 33 T C 1.897 176.548 174.700 -0.081 0.000 1.037 33 T CA 1.529 63.562 62.100 -0.112 0.000 1.146 33 T CB -0.514 68.304 68.868 -0.082 0.000 0.865 33 T HN 0.174 nan 8.240 nan 0.000 0.435 34 V N 1.454 121.333 119.914 -0.059 0.000 2.233 34 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 34 V C 2.527 178.592 176.094 -0.047 0.000 1.050 34 V CA 1.584 63.856 62.300 -0.046 0.000 1.010 34 V CB -0.777 31.023 31.823 -0.038 0.000 0.637 34 V HN 0.360 nan 8.190 nan 0.000 0.444 35 L N -0.969 120.225 121.223 -0.049 0.000 2.021 35 L HA -0.264 4.076 4.340 -0.000 0.000 0.215 35 L C 2.424 179.262 176.870 -0.053 0.000 1.074 35 L CA 1.747 56.560 54.840 -0.046 0.000 0.760 35 L CB -0.562 41.468 42.059 -0.047 0.000 0.889 35 L HN 0.341 nan 8.230 nan 0.000 0.433 36 L N -0.847 120.329 121.223 -0.078 0.000 1.989 36 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 36 L C 2.411 179.247 176.870 -0.057 0.000 1.071 36 L CA 1.733 56.520 54.840 -0.089 0.000 0.749 36 L CB -0.573 41.391 42.059 -0.157 0.000 0.890 36 L HN -0.012 nan 8.230 nan 0.000 0.431 37 V N -0.122 119.761 119.914 -0.051 0.000 2.380 37 V HA -0.337 3.783 4.120 -0.000 0.000 0.251 37 V C 2.492 178.578 176.094 -0.014 0.000 1.063 37 V CA 2.245 64.530 62.300 -0.025 0.000 1.055 37 V CB -0.563 31.247 31.823 -0.022 0.000 0.657 37 V HN 0.455 nan 8.190 nan 0.000 0.455 38 I N -0.918 119.640 120.570 -0.020 0.000 2.286 38 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 38 I C 2.338 178.454 176.117 -0.001 0.000 1.104 38 I CA 0.907 62.198 61.300 -0.014 0.000 1.397 38 I CB -0.348 37.639 38.000 -0.022 0.000 1.072 38 I HN 0.117 nan 8.210 nan 0.000 0.417 39 V N 1.727 121.637 119.914 -0.006 0.000 2.295 39 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 39 V C 1.747 177.855 176.094 0.023 0.000 1.049 39 V CA 1.596 63.899 62.300 0.006 0.000 1.024 39 V CB -0.654 31.163 31.823 -0.010 0.000 0.648 39 V HN 0.452 nan 8.190 nan 0.000 0.447 40 L N -2.118 119.109 121.223 0.008 0.000 2.779 40 L HA 0.348 4.688 4.340 -0.000 0.000 0.239 40 L C 0.978 177.887 176.870 0.065 0.000 1.245 40 L CA 1.130 55.981 54.840 0.019 0.000 1.064 40 L CB -0.909 41.136 42.059 -0.023 0.000 1.350 40 L HN 0.094 nan 8.230 nan 0.000 0.455 41 L N -0.822 120.444 121.223 0.073 0.000 2.666 41 L HA 0.397 4.737 4.340 -0.000 0.000 0.184 41 L C 2.506 179.452 176.870 0.126 0.000 1.092 41 L CA 0.746 55.639 54.840 0.089 0.000 0.857 41 L CB -0.557 41.524 42.059 0.036 0.000 1.281 41 L HN 0.231 nan 8.230 nan 0.000 0.489 42 A N 0.767 123.640 122.820 0.088 0.000 1.927 42 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 42 A C 2.195 179.905 177.584 0.209 0.000 1.185 42 A CA 2.235 54.347 52.037 0.125 0.000 0.639 42 A CB -1.456 17.586 19.000 0.069 0.000 0.820 42 A HN 0.490 nan 8.150 nan 0.000 0.451 43 G N -0.372 108.537 108.800 0.180 0.000 2.586 43 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 43 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 43 G C 1.850 176.960 174.900 0.351 0.000 1.216 43 G CA 1.711 46.957 45.100 0.242 0.000 0.786 43 G HN 0.565 nan 8.290 nan 0.000 0.583 44 S N -0.001 115.906 115.700 0.345 0.000 2.372 44 S HA -0.248 4.222 4.470 -0.000 0.000 0.227 44 S C 2.004 176.837 174.600 0.388 0.000 1.044 44 S CA 1.699 60.135 58.200 0.393 0.000 1.050 44 S CB -0.605 62.805 63.200 0.349 0.000 0.901 44 S HN 0.522 nan 8.310 nan 0.000 0.447 45 Y N 2.122 122.562 120.300 0.233 0.000 2.114 45 Y HA -0.061 4.489 4.550 -0.000 0.000 0.284 45 Y C 2.025 178.060 175.900 0.224 0.000 1.143 45 Y CA 1.328 59.572 58.100 0.240 0.000 1.135 45 Y CB -0.503 38.004 38.460 0.077 0.000 0.980 45 Y HN 0.115 nan 8.280 nan 0.000 0.499 46 L N -0.292 121.086 121.223 0.259 0.000 2.131 46 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 46 L C 2.739 179.654 176.870 0.076 0.000 1.092 46 L CA 0.976 55.893 54.840 0.127 0.000 0.759 46 L CB -0.916 41.248 42.059 0.176 0.000 0.903 46 L HN 0.355 nan 8.230 nan 0.000 0.435 47 A N -0.169 122.726 122.820 0.125 0.000 1.858 47 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 47 A C 2.358 179.887 177.584 -0.091 0.000 1.190 47 A CA 1.953 53.994 52.037 0.007 0.000 0.617 47 A CB -0.926 18.048 19.000 -0.043 0.000 0.827 47 A HN 0.156 nan 8.150 nan 0.000 0.443 48 V N -0.343 119.523 119.914 -0.080 0.000 2.287 48 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 48 V C 2.523 178.512 176.094 -0.176 0.000 1.053 48 V CA 2.084 64.272 62.300 -0.186 0.000 1.027 48 V CB -0.797 30.836 31.823 -0.317 0.000 0.646 48 V HN 0.578 nan 8.190 nan 0.000 0.447 49 L N 0.508 121.631 121.223 -0.166 0.000 2.079 49 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 49 L C 2.355 179.183 176.870 -0.070 0.000 1.081 49 L CA 2.403 57.151 54.840 -0.154 0.000 0.752 49 L CB -0.759 41.175 42.059 -0.208 0.000 0.896 49 L HN 0.252 nan 8.230 nan 0.000 0.433 50 A N -1.615 121.187 122.820 -0.030 0.000 1.970 50 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 50 A C 2.145 179.731 177.584 0.003 0.000 1.170 50 A CA 1.122 53.183 52.037 0.040 0.000 0.645 50 A CB -0.304 18.763 19.000 0.111 0.000 0.816 50 A HN 0.458 nan 8.150 nan 0.000 0.447 51 E N 0.163 120.325 120.200 -0.064 0.000 2.140 51 E HA 0.024 4.374 4.350 -0.000 0.000 0.191 51 E C 0.488 177.033 176.600 -0.093 0.000 0.973 51 E CA 0.052 56.395 56.400 -0.095 0.000 0.829 51 E CB -0.136 29.464 29.700 -0.166 0.000 0.781 51 E HN 0.484 nan 8.360 nan 0.000 0.466 52 R N 0.082 120.519 120.500 -0.105 0.000 2.585 52 R HA 0.128 4.468 4.340 -0.000 0.000 0.275 52 R C 1.055 177.320 176.300 -0.057 0.000 1.018 52 R CA 1.019 57.063 56.100 -0.093 0.000 1.072 52 R CB 0.229 30.465 30.300 -0.107 0.000 0.953 52 R HN 0.353 nan 8.270 nan 0.000 0.419 53 G N 0.870 109.641 108.800 -0.049 0.000 2.254 53 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.225 53 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.225 53 G C -0.001 174.882 174.900 -0.027 0.000 1.003 53 G CA -0.110 44.972 45.100 -0.030 0.000 0.622 53 G HN 0.827 nan 8.290 nan 0.000 0.507 54 A N 1.726 124.524 122.820 -0.037 0.000 2.316 54 A HA 0.714 5.034 4.320 -0.000 0.000 0.311 54 A C -1.932 175.626 177.584 -0.043 0.000 1.339 54 A CA -1.096 50.919 52.037 -0.036 0.000 0.960 54 A CB 0.282 19.258 19.000 -0.040 0.000 1.152 54 A HN 0.146 nan 8.150 nan 0.000 0.547 55 P HA 0.211 nan 4.420 nan 0.000 0.261 55 P C 1.169 178.446 177.300 -0.039 0.000 1.183 55 P CA 1.973 65.052 63.100 -0.034 0.000 0.761 55 P CB 0.623 32.308 31.700 -0.025 0.000 0.785 56 G N 2.276 111.048 108.800 -0.047 0.000 2.199 56 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.254 56 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.254 56 G C 0.473 175.324 174.900 -0.081 0.000 0.982 56 G CA -0.047 45.022 45.100 -0.053 0.000 0.632 56 G HN 0.861 nan 8.290 nan 0.000 0.529 57 A N -0.165 122.601 122.820 -0.090 0.000 2.520 57 A HA 0.581 4.901 4.320 -0.000 0.000 0.245 57 A C 1.053 178.545 177.584 -0.154 0.000 1.072 57 A CA 1.625 53.583 52.037 -0.130 0.000 0.761 57 A CB 0.506 19.433 19.000 -0.122 0.000 1.004 57 A HN 0.601 nan 8.150 nan 0.000 0.499 58 Q N 1.224 120.897 119.800 -0.212 0.000 2.392 58 Q HA 0.174 4.514 4.340 -0.000 0.000 0.219 58 Q C 0.369 176.246 176.000 -0.204 0.000 0.895 58 Q CA 0.140 55.822 55.803 -0.200 0.000 0.929 58 Q CB 0.171 28.761 28.738 -0.247 0.000 1.077 58 Q HN 0.669 nan 8.270 nan 0.000 0.532 59 L N 2.172 123.234 121.223 -0.269 0.000 2.583 59 L HA 0.248 4.588 4.340 -0.000 0.000 0.239 59 L C -0.044 176.675 176.870 -0.252 0.000 1.347 59 L CA 0.408 55.062 54.840 -0.309 0.000 1.246 59 L CB -0.107 41.638 42.059 -0.524 0.000 1.496 59 L HN 0.347 nan 8.230 nan 0.000 0.413 60 I N -1.958 118.493 120.570 -0.198 0.000 4.310 60 I HA 0.328 4.498 4.170 -0.000 0.000 0.328 60 I C 0.144 176.103 176.117 -0.263 0.000 1.406 60 I CA -0.091 61.079 61.300 -0.216 0.000 1.174 60 I CB 0.337 38.232 38.000 -0.175 0.000 1.279 60 I HN 0.316 nan 8.210 nan 0.000 0.471 61 T N -3.324 111.101 114.554 -0.216 0.000 2.924 61 T HA 0.491 4.841 4.350 -0.000 0.000 0.291 61 T C 0.452 175.044 174.700 -0.181 0.000 1.045 61 T CA -0.415 61.542 62.100 -0.239 0.000 1.015 61 T CB 1.720 70.533 68.868 -0.090 0.000 1.103 61 T HN 0.171 nan 8.240 nan 0.000 0.496 62 Y N 0.956 121.288 120.300 0.054 0.000 2.153 62 Y HA 0.078 4.628 4.550 -0.000 0.000 0.289 62 Y C -0.596 175.379 175.900 0.125 0.000 1.127 62 Y CA 0.984 59.140 58.100 0.093 0.000 1.131 62 Y CB -1.609 36.913 38.460 0.103 0.000 0.995 62 Y HN 0.505 nan 8.280 nan 0.000 0.505 63 P HA -0.233 nan 4.420 nan 0.000 0.211 63 P C 1.228 178.672 177.300 0.239 0.000 1.179 63 P CA 2.137 65.364 63.100 0.212 0.000 0.910 63 P CB -0.224 31.563 31.700 0.145 0.000 0.785 64 R N 0.310 120.934 120.500 0.207 0.000 2.159 64 R HA -0.052 4.288 4.340 -0.000 0.000 0.237 64 R C 1.921 178.450 176.300 0.381 0.000 1.131 64 R CA 1.888 58.160 56.100 0.286 0.000 0.982 64 R CB -1.386 29.029 30.300 0.192 0.000 0.868 64 R HN 0.058 nan 8.270 nan 0.000 0.453 65 A N 1.431 124.422 122.820 0.285 0.000 2.119 65 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 65 A C 2.062 179.917 177.584 0.451 0.000 1.153 65 A CA 0.794 53.026 52.037 0.324 0.000 0.692 65 A CB -0.232 18.879 19.000 0.186 0.000 0.799 65 A HN 0.403 nan 8.150 nan 0.000 0.458 66 L N -1.208 120.240 121.223 0.376 0.000 2.209 66 L HA 0.024 4.364 4.340 -0.000 0.000 0.207 66 L C 2.108 179.165 176.870 0.312 0.000 1.094 66 L CA 1.541 56.570 54.840 0.316 0.000 0.790 66 L CB -0.544 41.671 42.059 0.260 0.000 0.932 66 L HN 0.680 nan 8.230 nan 0.000 0.447 67 W N -0.639 120.780 121.300 0.198 0.000 2.402 67 W HA -0.240 4.420 4.660 -0.000 0.000 0.286 67 W C 1.975 178.617 176.519 0.205 0.000 1.221 67 W CA 0.983 58.431 57.345 0.171 0.000 1.257 67 W CB -0.730 28.827 29.460 0.162 0.000 1.120 67 W HN 0.474 nan 8.180 nan 0.000 0.551 68 W N 2.603 123.844 121.300 -0.098 0.000 2.358 68 W HA -0.182 4.478 4.660 -0.000 0.000 0.303 68 W C 2.557 178.981 176.519 -0.158 0.000 1.208 68 W CA 3.124 60.349 57.345 -0.200 0.000 1.274 68 W CB -0.706 28.744 29.460 -0.017 0.000 1.138 68 W HN -0.246 nan 8.180 nan 0.000 0.515 69 S N 0.656 116.211 115.700 -0.241 0.000 2.353 69 S HA -0.259 4.211 4.470 -0.000 0.000 0.222 69 S C 1.866 176.211 174.600 -0.426 0.000 1.035 69 S CA 2.036 59.951 58.200 -0.475 0.000 1.025 69 S CB -1.107 62.051 63.200 -0.070 0.000 0.902 69 S HN 0.176 nan 8.310 nan 0.000 0.440 70 V N 1.841 121.606 119.914 -0.248 0.000 2.233 70 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 70 V C 2.483 178.380 176.094 -0.328 0.000 1.050 70 V CA 2.023 64.210 62.300 -0.188 0.000 1.010 70 V CB -0.760 31.035 31.823 -0.046 0.000 0.637 70 V HN 0.505 nan 8.190 nan 0.000 0.444 71 E N -0.274 119.590 120.200 -0.561 0.000 2.136 71 E HA -0.322 4.028 4.350 -0.000 0.000 0.208 71 E C 2.220 178.519 176.600 -0.502 0.000 1.035 71 E CA 2.374 58.382 56.400 -0.654 0.000 0.838 71 E CB -0.188 28.980 29.700 -0.886 0.000 0.748 71 E HN 0.643 nan 8.360 nan 0.000 0.459 72 T N -0.094 114.108 114.554 -0.587 0.000 2.812 72 T HA -0.051 4.299 4.350 -0.000 0.000 0.264 72 T C 1.754 176.259 174.700 -0.325 0.000 1.042 72 T CA 1.165 62.958 62.100 -0.512 0.000 1.140 72 T CB -0.189 68.167 68.868 -0.854 0.000 0.870 72 T HN 0.333 nan 8.240 nan 0.000 0.445 73 A N 1.672 124.323 122.820 -0.282 0.000 1.969 73 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 73 A C 2.360 179.937 177.584 -0.013 0.000 1.169 73 A CA 1.796 53.769 52.037 -0.108 0.000 0.635 73 A CB -0.904 18.065 19.000 -0.051 0.000 0.810 73 A HN 0.587 nan 8.150 nan 0.000 0.445 74 T N -2.027 112.466 114.554 -0.101 0.000 3.148 74 T HA 0.142 4.492 4.350 -0.000 0.000 0.253 74 T C 1.040 175.611 174.700 -0.215 0.000 1.134 74 T CA 1.223 63.210 62.100 -0.189 0.000 1.051 74 T CB -0.995 67.727 68.868 -0.245 0.000 0.959 74 T HN 1.407 nan 8.240 nan 0.000 0.525 75 T N -1.243 113.201 114.554 -0.183 0.000 5.060 75 T HA -0.273 4.077 4.350 -0.000 0.000 0.309 75 T C 0.990 175.567 174.700 -0.206 0.000 1.248 75 T CA 0.839 62.839 62.100 -0.168 0.000 2.322 75 T CB -2.670 66.127 68.868 -0.120 0.000 1.982 75 T HN 0.729 nan 8.240 nan 0.000 0.955 76 V N 0.817 120.558 119.914 -0.290 0.000 3.406 76 V HA 0.508 4.628 4.120 -0.000 0.000 0.263 76 V C 1.747 177.561 176.094 -0.467 0.000 1.172 76 V CA 1.164 63.238 62.300 -0.378 0.000 1.140 76 V CB -0.957 30.599 31.823 -0.445 0.000 0.784 76 V HN 1.565 nan 8.190 nan 0.000 0.467 77 G N 0.346 108.932 108.800 -0.357 0.000 2.866 77 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.339 77 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.339 77 G C 0.058 174.893 174.900 -0.108 0.000 0.181 77 G CA 1.365 46.345 45.100 -0.200 0.000 1.226 77 G HN 0.676 nan 8.290 nan 0.000 0.395 78 Y N 1.263 121.591 120.300 0.046 0.000 2.301 78 Y HA 0.307 4.857 4.550 -0.000 0.000 0.295 78 Y C 2.386 178.357 175.900 0.119 0.000 1.126 78 Y CA 0.691 58.842 58.100 0.084 0.000 1.154 78 Y CB 0.474 39.013 38.460 0.131 0.000 1.075 78 Y HN 0.962 nan 8.280 nan 0.000 0.534 79 G N 0.263 109.292 108.800 0.383 0.000 2.148 79 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.157 79 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.157 79 G C 0.400 175.530 174.900 0.382 0.000 1.012 79 G CA 0.354 45.683 45.100 0.382 0.000 0.677 79 G HN 0.432 nan 8.290 nan 0.000 0.506 80 D N 0.083 120.688 120.400 0.342 0.000 2.178 80 D HA 0.088 4.728 4.640 -0.000 0.000 0.202 80 D C 1.064 177.476 176.300 0.186 0.000 0.974 80 D CA 0.984 55.134 54.000 0.250 0.000 0.841 80 D CB 0.229 41.189 40.800 0.267 0.000 0.953 80 D HN 0.545 nan 8.370 nan 0.000 0.478 81 L N -0.550 120.823 121.223 0.250 0.000 2.472 81 L HA 0.508 4.848 4.340 -0.000 0.000 0.260 81 L C -1.540 175.435 176.870 0.175 0.000 0.963 81 L CA -1.398 53.480 54.840 0.063 0.000 0.829 81 L CB 2.244 44.381 42.059 0.130 0.000 1.348 81 L HN 0.061 nan 8.230 nan 0.000 0.408 82 Y N 1.271 121.538 120.300 -0.055 0.000 2.604 82 Y HA 0.694 5.244 4.550 -0.000 0.000 0.331 82 Y C -3.087 172.694 175.900 -0.197 0.000 1.158 82 Y CA -2.468 55.605 58.100 -0.044 0.000 1.056 82 Y CB 0.701 39.221 38.460 0.101 0.000 1.330 82 Y HN 0.250 nan 8.280 nan 0.000 0.457 83 P HA 0.235 nan 4.420 nan 0.000 0.275 83 P C 0.013 177.360 177.300 0.078 0.000 1.228 83 P CA -0.327 62.718 63.100 -0.092 0.000 0.786 83 P CB 2.497 34.170 31.700 -0.045 0.000 0.927 84 V N 0.264 120.181 119.914 0.005 0.000 3.484 84 V HA 0.041 4.161 4.120 -0.000 0.000 0.252 84 V C 1.392 177.486 176.094 -0.000 0.000 1.282 84 V CA 0.944 63.267 62.300 0.039 0.000 1.104 84 V CB -0.284 31.544 31.823 0.008 0.000 0.868 84 V HN 0.652 nan 8.190 nan 0.000 0.457 85 T N -1.205 113.336 114.554 -0.022 0.000 2.816 85 T HA 0.369 4.719 4.350 -0.000 0.000 0.282 85 T C 1.006 175.670 174.700 -0.061 0.000 0.993 85 T CA -0.117 61.959 62.100 -0.039 0.000 0.994 85 T CB 1.560 70.419 68.868 -0.016 0.000 1.025 85 T HN 0.004 nan 8.240 nan 0.000 0.529 86 L N -0.371 120.752 121.223 -0.168 0.000 2.027 86 L HA 0.197 4.537 4.340 -0.000 0.000 0.206 86 L C 2.176 178.914 176.870 -0.221 0.000 1.074 86 L CA 1.245 55.903 54.840 -0.305 0.000 0.745 86 L CB -1.260 40.440 42.059 -0.598 0.000 0.898 86 L HN 0.842 nan 8.230 nan 0.000 0.433 87 W N -0.405 120.906 121.300 0.017 0.000 2.476 87 W HA 0.104 4.764 4.660 -0.000 0.000 0.281 87 W C 2.390 178.930 176.519 0.035 0.000 1.230 87 W CA 0.403 57.763 57.345 0.026 0.000 1.287 87 W CB -0.640 28.831 29.460 0.018 0.000 1.108 87 W HN 0.300 nan 8.180 nan 0.000 0.567 88 G N 1.152 110.078 108.800 0.209 0.000 2.491 88 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 88 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 88 G C 1.466 176.466 174.900 0.167 0.000 1.180 88 G CA 1.089 46.258 45.100 0.115 0.000 0.774 88 G HN 0.192 nan 8.290 nan 0.000 0.562 89 R N -0.786 119.793 120.500 0.131 0.000 2.096 89 R HA -0.019 4.321 4.340 -0.000 0.000 0.235 89 R C 2.714 179.114 176.300 0.167 0.000 1.127 89 R CA 1.023 57.208 56.100 0.142 0.000 0.968 89 R CB -0.674 29.668 30.300 0.069 0.000 0.861 89 R HN 0.393 nan 8.270 nan 0.000 0.440 90 C N -0.092 119.324 119.300 0.194 0.000 2.418 90 C HA -0.116 4.344 4.460 -0.000 0.000 0.280 90 C C 2.675 177.802 174.990 0.228 0.000 1.223 90 C CA 0.739 59.901 59.018 0.240 0.000 1.736 90 C CB -0.742 27.253 27.740 0.425 0.000 2.056 90 C HN 0.310 nan 8.230 nan 0.000 0.459 91 V N 1.416 121.486 119.914 0.259 0.000 2.317 91 V HA -0.318 3.802 4.120 -0.000 0.000 0.251 91 V C 2.653 178.910 176.094 0.271 0.000 1.065 91 V CA 2.411 64.861 62.300 0.249 0.000 1.049 91 V CB -1.355 30.637 31.823 0.280 0.000 0.651 91 V HN 0.660 nan 8.190 nan 0.000 0.450 92 A N -0.354 122.676 122.820 0.350 0.000 1.873 92 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 92 A C 2.398 180.070 177.584 0.145 0.000 1.193 92 A CA 2.404 54.648 52.037 0.345 0.000 0.629 92 A CB -0.925 18.332 19.000 0.428 0.000 0.826 92 A HN 0.340 nan 8.150 nan 0.000 0.447 93 V N -0.288 119.707 119.914 0.135 0.000 2.324 93 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 93 V C 2.580 178.710 176.094 0.060 0.000 1.060 93 V CA 2.123 64.473 62.300 0.082 0.000 1.042 93 V CB -0.760 31.113 31.823 0.084 0.000 0.650 93 V HN 0.398 nan 8.190 nan 0.000 0.450 94 V N -0.643 119.317 119.914 0.078 0.000 2.358 94 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 94 V C 2.368 178.476 176.094 0.023 0.000 1.047 94 V CA 1.732 64.065 62.300 0.055 0.000 1.035 94 V CB -0.317 31.550 31.823 0.073 0.000 0.658 94 V HN 0.417 nan 8.190 nan 0.000 0.452 95 V N -0.374 119.546 119.914 0.010 0.000 2.343 95 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 95 V C 2.362 178.413 176.094 -0.072 0.000 1.051 95 V CA 2.288 64.553 62.300 -0.058 0.000 1.036 95 V CB -0.565 31.161 31.823 -0.162 0.000 0.654 95 V HN 0.462 nan 8.190 nan 0.000 0.451 96 M N -0.741 118.824 119.600 -0.059 0.000 2.086 96 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 96 M C 2.219 178.510 176.300 -0.015 0.000 1.067 96 M CA 1.700 56.970 55.300 -0.050 0.000 1.116 96 M CB -0.588 31.993 32.600 -0.031 0.000 1.348 96 M HN 0.218 nan 8.290 nan 0.000 0.407 97 V N 0.375 120.287 119.914 -0.003 0.000 2.358 97 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 97 V C 2.667 178.762 176.094 0.001 0.000 1.047 97 V CA 1.852 64.155 62.300 0.006 0.000 1.035 97 V CB -1.208 30.622 31.823 0.011 0.000 0.658 97 V HN 0.508 nan 8.190 nan 0.000 0.452 98 A N 0.737 123.552 122.820 -0.009 0.000 1.865 98 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 98 A C 2.458 180.024 177.584 -0.030 0.000 1.191 98 A CA 2.222 54.244 52.037 -0.025 0.000 0.623 98 A CB -1.440 17.541 19.000 -0.032 0.000 0.826 98 A HN 0.520 nan 8.150 nan 0.000 0.444 99 G N -0.127 108.670 108.800 -0.005 0.000 2.476 99 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 99 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 99 G C 1.549 176.560 174.900 0.184 0.000 1.164 99 G CA 1.297 46.446 45.100 0.081 0.000 0.768 99 G HN 0.498 nan 8.290 nan 0.000 0.560 100 I N 0.398 121.036 120.570 0.114 0.000 2.163 100 I HA -0.138 4.032 4.170 -0.000 0.000 0.240 100 I C 3.041 179.212 176.117 0.090 0.000 1.081 100 I CA 1.466 62.840 61.300 0.122 0.000 1.353 100 I CB -0.772 37.261 38.000 0.055 0.000 1.054 100 I HN 0.099 nan 8.210 nan 0.000 0.407 101 T N 0.460 115.035 114.554 0.034 0.000 2.592 101 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 101 T C 2.120 176.812 174.700 -0.013 0.000 1.060 101 T CA 2.167 64.272 62.100 0.008 0.000 1.167 101 T CB -0.410 68.453 68.868 -0.009 0.000 0.863 101 T HN 0.275 nan 8.240 nan 0.000 0.431 102 S N 0.829 116.487 115.700 -0.070 0.000 2.377 102 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 102 S C 1.742 176.252 174.600 -0.150 0.000 1.042 102 S CA 1.691 59.785 58.200 -0.177 0.000 1.086 102 S CB -0.763 62.221 63.200 -0.361 0.000 0.995 102 S HN 0.483 nan 8.310 nan 0.000 0.428 103 F N 1.427 121.374 119.950 -0.006 0.000 2.216 103 F HA -0.023 4.504 4.527 -0.000 0.000 0.300 103 F C 2.559 178.362 175.800 0.006 0.000 1.085 103 F CA 0.736 58.737 58.000 0.002 0.000 1.326 103 F CB -0.689 38.308 39.000 -0.006 0.000 1.027 103 F HN 0.335 nan 8.300 nan 0.000 0.497 104 G N -0.275 108.618 108.800 0.156 0.000 2.403 104 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 104 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 104 G C 1.558 176.486 174.900 0.047 0.000 1.154 104 G CA 0.302 45.454 45.100 0.088 0.000 0.784 104 G HN 0.379 nan 8.290 nan 0.000 0.538 105 L N 0.811 122.048 121.223 0.022 0.000 2.551 105 L HA 0.114 4.454 4.340 -0.000 0.000 0.228 105 L C 2.301 179.165 176.870 -0.010 0.000 1.153 105 L CA 0.271 55.105 54.840 -0.009 0.000 0.851 105 L CB 0.203 42.247 42.059 -0.026 0.000 0.959 105 L HN 0.094 nan 8.230 nan 0.000 0.451 106 V N -1.698 118.235 119.914 0.031 0.000 2.492 106 V HA -0.136 3.984 4.120 -0.000 0.000 0.241 106 V C 2.363 178.492 176.094 0.058 0.000 1.041 106 V CA 1.732 64.071 62.300 0.065 0.000 1.057 106 V CB -0.297 31.601 31.823 0.125 0.000 0.711 106 V HN 0.383 nan 8.190 nan 0.000 0.468 107 T N 1.105 115.706 114.554 0.078 0.000 2.720 107 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 107 T C 2.101 176.810 174.700 0.015 0.000 1.037 107 T CA 1.807 63.950 62.100 0.071 0.000 1.144 107 T CB -0.442 68.474 68.868 0.080 0.000 0.864 107 T HN 0.534 nan 8.240 nan 0.000 0.444 108 A N 1.619 124.430 122.820 -0.014 0.000 1.883 108 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 108 A C 2.681 180.180 177.584 -0.141 0.000 1.186 108 A CA 1.958 53.961 52.037 -0.057 0.000 0.624 108 A CB -1.228 17.742 19.000 -0.050 0.000 0.822 108 A HN 0.521 nan 8.150 nan 0.000 0.444 109 A N -1.094 121.614 122.820 -0.187 0.000 1.972 109 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 109 A C 2.035 179.310 177.584 -0.515 0.000 1.169 109 A CA 1.661 53.451 52.037 -0.412 0.000 0.635 109 A CB -0.466 18.268 19.000 -0.444 0.000 0.810 109 A HN 0.406 nan 8.150 nan 0.000 0.446 110 L N -0.746 120.341 121.223 -0.226 0.000 2.072 110 L HA -0.035 4.305 4.340 -0.000 0.000 0.205 110 L C 2.946 179.642 176.870 -0.290 0.000 1.079 110 L CA 1.703 56.450 54.840 -0.156 0.000 0.752 110 L CB -0.710 41.344 42.059 -0.009 0.000 0.906 110 L HN 0.371 nan 8.230 nan 0.000 0.436 111 A N -1.239 121.519 122.820 -0.103 0.000 1.855 111 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 111 A C 2.331 179.866 177.584 -0.081 0.000 1.191 111 A CA 2.269 54.314 52.037 0.012 0.000 0.613 111 A CB -1.153 17.864 19.000 0.028 0.000 0.829 111 A HN 0.402 nan 8.150 nan 0.000 0.442 112 T N -1.226 113.198 114.554 -0.217 0.000 2.680 112 T HA -0.270 4.080 4.350 -0.000 0.000 0.268 112 T C 1.458 175.976 174.700 -0.304 0.000 1.033 112 T CA 1.908 63.801 62.100 -0.344 0.000 1.152 112 T CB -0.393 68.074 68.868 -0.667 0.000 0.859 112 T HN 0.747 nan 8.240 nan 0.000 0.452 113 W N 1.424 122.395 121.300 -0.548 0.000 2.380 113 W HA -0.006 4.654 4.660 -0.000 0.000 0.317 113 W C 1.663 178.156 176.519 -0.044 0.000 1.196 113 W CA 0.330 57.515 57.345 -0.268 0.000 1.307 113 W CB -1.047 28.326 29.460 -0.144 0.000 1.157 113 W HN 0.163 nan 8.180 nan 0.000 0.483 114 F N 0.630 120.457 119.950 -0.204 0.000 2.120 114 F HA -0.245 4.282 4.527 -0.000 0.000 0.300 114 F C 2.470 178.146 175.800 -0.207 0.000 1.095 114 F CA 1.812 59.596 58.000 -0.359 0.000 1.249 114 F CB -1.593 37.266 39.000 -0.236 0.000 0.995 114 F HN -0.265 nan 8.300 nan 0.000 0.480 115 V N -0.145 119.807 119.914 0.063 0.000 2.427 115 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 115 V C 2.684 178.779 176.094 0.002 0.000 1.051 115 V CA 1.860 64.166 62.300 0.010 0.000 1.048 115 V CB -1.484 30.331 31.823 -0.013 0.000 0.666 115 V HN 0.460 nan 8.190 nan 0.000 0.456 116 G N -0.099 108.710 108.800 0.015 0.000 2.446 116 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 116 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 116 G C 1.751 176.687 174.900 0.061 0.000 1.168 116 G CA 0.533 45.667 45.100 0.057 0.000 0.771 116 G HN 0.348 nan 8.290 nan 0.000 0.551 117 R N 0.195 120.713 120.500 0.030 0.000 2.062 117 R HA -0.022 4.318 4.340 -0.000 0.000 0.229 117 R C 2.421 178.721 176.300 -0.001 0.000 1.128 117 R CA 1.297 57.404 56.100 0.012 0.000 0.960 117 R CB -0.599 29.657 30.300 -0.074 0.000 0.855 117 R HN 0.396 nan 8.270 nan 0.000 0.432 118 E N 1.593 121.779 120.200 -0.023 0.000 2.118 118 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 118 E C 1.837 178.432 176.600 -0.009 0.000 0.992 118 E CA 1.523 57.903 56.400 -0.033 0.000 0.804 118 E CB -0.104 29.565 29.700 -0.052 0.000 0.741 118 E HN 0.314 nan 8.360 nan 0.000 0.458 119 Q N -0.277 119.526 119.800 0.007 0.000 2.226 119 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 119 Q C 1.959 178.009 176.000 0.084 0.000 0.975 119 Q CA 1.368 57.196 55.803 0.042 0.000 0.866 119 Q CB -0.032 28.741 28.738 0.059 0.000 0.915 119 Q HN 0.509 nan 8.270 nan 0.000 0.440 120 E N 0.492 120.729 120.200 0.061 0.000 2.051 120 E HA -0.131 4.219 4.350 -0.000 0.000 0.189 120 E C 1.983 178.609 176.600 0.043 0.000 0.979 120 E CA 0.224 56.660 56.400 0.059 0.000 0.803 120 E CB -0.147 29.588 29.700 0.059 0.000 0.761 120 E HN 0.204 nan 8.360 nan 0.000 0.451 121 R N 1.402 121.917 120.500 0.026 0.000 2.140 121 R HA -0.183 4.157 4.340 -0.000 0.000 0.250 121 R C 2.002 178.313 176.300 0.018 0.000 1.150 121 R CA 1.622 57.730 56.100 0.013 0.000 0.966 121 R CB -0.026 30.270 30.300 -0.008 0.000 0.869 121 R HN 0.058 nan 8.270 nan 0.000 0.445 122 R N -0.950 119.566 120.500 0.028 0.000 2.313 122 R HA 0.076 4.416 4.340 -0.000 0.000 0.199 122 R C 0.809 177.147 176.300 0.064 0.000 0.958 122 R CA 0.588 56.711 56.100 0.039 0.000 1.047 122 R CB 0.400 30.720 30.300 0.034 0.000 0.955 122 R HN 0.497 nan 8.270 nan 0.000 0.481 123 G N 1.775 110.614 108.800 0.064 0.000 2.272 123 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.280 123 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.280 123 G C -0.289 174.656 174.900 0.074 0.000 1.067 123 G CA 0.666 45.799 45.100 0.056 0.000 0.902 123 G HN 0.565 nan 8.290 nan 0.000 0.500 124 H N 0.000 119.075 119.070 0.008 0.000 2.539 124 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 124 H CA 0.000 56.053 56.048 0.009 0.000 1.023 124 H CB 0.000 29.765 29.762 0.005 0.000 1.292 124 H HN 0.000 nan 8.280 nan 0.000 0.496