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 3a7p_1_B DATA FIRST_RESID 58 DATA SEQUENCE VSHDDALLNT LAILQKELKS KEQEIRRLKE VIALKNKNTE RLNAALISGT DATA SEQUENCE IENNVLQQKL SDLKKEHSQL VARWLK 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 58 V HA 0.000 nan 4.120 nan 0.000 0.000 58 V C 0.000 176.109 176.094 0.025 0.000 0.000 58 V CA 0.000 62.309 62.300 0.016 0.000 0.000 58 V CB 0.000 31.830 31.823 0.012 0.000 0.000 59 S N -1.112 114.607 115.700 0.032 0.000 2.900 59 S HA 0.772 5.242 4.470 -0.000 0.000 0.320 59 S C -0.512 174.142 174.600 0.089 0.000 1.130 59 S CA 0.120 58.354 58.200 0.056 0.000 0.863 59 S CB 0.968 64.197 63.200 0.048 0.000 1.295 59 S HN 1.416 nan 8.310 nan 0.000 0.596 60 H N -0.106 118.964 119.070 -0.000 0.000 2.473 60 H HA 0.519 5.075 4.556 -0.000 0.000 0.327 60 H C -0.418 174.910 175.328 -0.000 0.000 1.105 60 H CA 0.614 56.662 56.048 -0.000 0.000 1.280 60 H CB 0.857 30.619 29.762 -0.000 0.000 1.450 60 H HN 0.665 nan 8.280 nan 0.000 0.492 61 D N 2.284 122.329 120.400 -0.592 0.000 3.046 61 D HA -0.211 4.429 4.640 -0.000 0.000 0.210 61 D C 0.463 176.641 176.300 -0.203 0.000 1.124 61 D CA 1.741 55.449 54.000 -0.487 0.000 0.986 61 D CB -0.982 39.449 40.800 -0.615 0.000 1.118 61 D HN 0.803 nan 8.370 nan 0.000 0.416 62 D N -0.562 119.764 120.400 -0.122 0.000 2.085 62 D HA 0.090 4.730 4.640 -0.000 0.000 0.199 62 D C 2.150 178.417 176.300 -0.054 0.000 0.981 62 D CA 1.829 55.790 54.000 -0.064 0.000 0.834 62 D CB -0.310 40.470 40.800 -0.032 0.000 0.992 62 D HN 0.309 nan 8.370 nan 0.000 0.457 63 A N 0.585 123.378 122.820 -0.045 0.000 1.917 63 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 63 A C 2.181 179.742 177.584 -0.040 0.000 1.182 63 A CA 1.140 53.157 52.037 -0.033 0.000 0.633 63 A CB -0.970 18.016 19.000 -0.023 0.000 0.819 63 A HN 0.289 nan 8.150 nan 0.000 0.448 64 L N -0.928 120.260 121.223 -0.059 0.000 2.131 64 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 64 L C 2.470 179.310 176.870 -0.050 0.000 1.092 64 L CA 1.053 55.859 54.840 -0.057 0.000 0.759 64 L CB -0.180 41.830 42.059 -0.082 0.000 0.903 64 L HN 0.443 nan 8.230 nan 0.000 0.435 65 L N -0.831 120.358 121.223 -0.056 0.000 2.068 65 L HA -0.200 4.140 4.340 -0.000 0.000 0.204 65 L C 2.236 179.089 176.870 -0.029 0.000 1.076 65 L CA 1.246 56.060 54.840 -0.043 0.000 0.753 65 L CB -0.515 41.517 42.059 -0.046 0.000 0.910 65 L HN 0.339 nan 8.230 nan 0.000 0.439 66 N N -0.336 118.348 118.700 -0.028 0.000 2.069 66 N HA -0.186 4.554 4.740 -0.000 0.000 0.191 66 N C 1.678 177.178 175.510 -0.017 0.000 1.031 66 N CA 2.154 55.192 53.050 -0.020 0.000 0.852 66 N CB -0.071 38.406 38.487 -0.017 0.000 1.018 66 N HN 0.085 nan 8.380 nan 0.000 0.423 67 T N 0.811 115.354 114.554 -0.018 0.000 2.674 67 T HA -0.074 4.276 4.350 -0.000 0.000 0.265 67 T C 1.883 176.575 174.700 -0.014 0.000 1.039 67 T CA 1.105 63.196 62.100 -0.015 0.000 1.150 67 T CB -0.409 68.450 68.868 -0.015 0.000 0.864 67 T HN 0.174 nan 8.240 nan 0.000 0.427 68 L N 0.599 121.812 121.223 -0.017 0.000 2.081 68 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 68 L C 2.969 179.832 176.870 -0.012 0.000 1.080 68 L CA 1.315 56.147 54.840 -0.015 0.000 0.754 68 L CB -0.692 41.357 42.059 -0.018 0.000 0.893 68 L HN 0.277 nan 8.230 nan 0.000 0.433 69 A N 0.562 123.374 122.820 -0.013 0.000 1.841 69 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 69 A C 2.146 179.725 177.584 -0.009 0.000 1.199 69 A CA 1.832 53.863 52.037 -0.011 0.000 0.621 69 A CB -0.756 18.237 19.000 -0.011 0.000 0.835 69 A HN 0.330 nan 8.150 nan 0.000 0.445 70 I N -0.202 120.363 120.570 -0.009 0.000 2.069 70 I HA -0.314 3.856 4.170 -0.000 0.000 0.237 70 I C 2.483 178.596 176.117 -0.006 0.000 1.053 70 I CA 1.593 62.889 61.300 -0.007 0.000 1.311 70 I CB -0.638 37.358 38.000 -0.007 0.000 1.030 70 I HN 0.305 nan 8.210 nan 0.000 0.398 71 L N 0.050 121.269 121.223 -0.007 0.000 2.081 71 L HA -0.294 4.046 4.340 -0.000 0.000 0.212 71 L C 2.676 179.542 176.870 -0.006 0.000 1.080 71 L CA 1.518 56.354 54.840 -0.006 0.000 0.754 71 L CB -0.597 41.458 42.059 -0.007 0.000 0.893 71 L HN 0.354 nan 8.230 nan 0.000 0.433 72 Q N 0.237 120.033 119.800 -0.006 0.000 2.119 72 Q HA -0.218 4.122 4.340 -0.000 0.000 0.201 72 Q C 2.202 178.199 176.000 -0.005 0.000 0.972 72 Q CA 1.553 57.353 55.803 -0.006 0.000 0.847 72 Q CB 0.010 28.744 28.738 -0.006 0.000 0.903 72 Q HN 0.270 nan 8.270 nan 0.000 0.433 73 K N -0.009 120.388 120.400 -0.005 0.000 2.097 73 K HA -0.165 4.154 4.320 -0.000 0.000 0.205 73 K C 1.691 178.289 176.600 -0.004 0.000 1.050 73 K CA 1.370 57.655 56.287 -0.004 0.000 0.938 73 K CB 0.060 32.557 32.500 -0.004 0.000 0.718 73 K HN 0.257 nan 8.250 nan 0.000 0.442 74 E N 0.577 120.775 120.200 -0.004 0.000 2.051 74 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 74 E C 2.021 178.619 176.600 -0.003 0.000 0.991 74 E CA 1.112 57.510 56.400 -0.003 0.000 0.799 74 E CB -0.122 29.576 29.700 -0.003 0.000 0.748 74 E HN 0.193 nan 8.360 nan 0.000 0.449 75 L N 1.668 122.889 121.223 -0.003 0.000 2.079 75 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 75 L C 2.013 178.881 176.870 -0.003 0.000 1.081 75 L CA 1.842 56.680 54.840 -0.003 0.000 0.752 75 L CB -0.151 41.906 42.059 -0.003 0.000 0.896 75 L HN -0.089 nan 8.230 nan 0.000 0.433 76 K N -1.178 119.220 120.400 -0.003 0.000 2.001 76 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 76 K C 2.344 178.942 176.600 -0.002 0.000 1.048 76 K CA 1.493 57.779 56.287 -0.002 0.000 0.932 76 K CB -0.465 32.033 32.500 -0.003 0.000 0.715 76 K HN 0.353 nan 8.250 nan 0.000 0.437 77 S N 0.912 116.611 115.700 -0.002 0.000 2.380 77 S HA -0.223 4.247 4.470 -0.000 0.000 0.229 77 S C 1.664 176.263 174.600 -0.002 0.000 1.043 77 S CA 1.683 59.882 58.200 -0.002 0.000 1.038 77 S CB -0.096 63.103 63.200 -0.002 0.000 0.872 77 S HN 0.229 nan 8.310 nan 0.000 0.456 78 K N 0.208 120.607 120.400 -0.002 0.000 2.167 78 K HA 0.017 4.337 4.320 -0.000 0.000 0.203 78 K C 2.153 178.752 176.600 -0.002 0.000 1.052 78 K CA 1.178 57.464 56.287 -0.002 0.000 0.956 78 K CB -0.127 32.371 32.500 -0.002 0.000 0.735 78 K HN 0.542 nan 8.250 nan 0.000 0.451 79 E N 1.092 121.291 120.200 -0.002 0.000 2.150 79 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 79 E C 2.132 178.732 176.600 -0.001 0.000 0.985 79 E CA 0.782 57.181 56.400 -0.002 0.000 0.814 79 E CB 0.084 29.783 29.700 -0.002 0.000 0.752 79 E HN 0.296 nan 8.360 nan 0.000 0.466 80 Q N 0.971 120.770 119.800 -0.001 0.000 2.079 80 Q HA -0.235 4.105 4.340 -0.000 0.000 0.200 80 Q C 2.080 178.079 176.000 -0.001 0.000 0.974 80 Q CA 1.491 57.293 55.803 -0.001 0.000 0.840 80 Q CB 0.099 28.836 28.738 -0.001 0.000 0.898 80 Q HN 0.052 nan 8.270 nan 0.000 0.430 81 E N 0.808 121.008 120.200 -0.001 0.000 2.070 81 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 81 E C 1.733 178.333 176.600 -0.001 0.000 1.004 81 E CA 1.846 58.246 56.400 -0.001 0.000 0.805 81 E CB -0.411 29.288 29.700 -0.001 0.000 0.744 81 E HN 0.522 nan 8.360 nan 0.000 0.451 82 I N 0.111 120.680 120.570 -0.001 0.000 2.264 82 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 82 I C 2.611 178.727 176.117 -0.001 0.000 1.111 82 I CA 1.296 62.596 61.300 -0.001 0.000 1.382 82 I CB -0.381 37.618 38.000 -0.001 0.000 1.060 82 I HN 0.116 nan 8.210 nan 0.000 0.418 83 R N 0.625 121.125 120.500 -0.001 0.000 2.066 83 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 83 R C 2.529 178.828 176.300 -0.001 0.000 1.131 83 R CA 1.189 57.289 56.100 -0.001 0.000 0.955 83 R CB -0.266 30.034 30.300 -0.001 0.000 0.851 83 R HN 0.386 nan 8.270 nan 0.000 0.432 84 R N 0.725 121.225 120.500 -0.001 0.000 2.083 84 R HA -0.127 4.213 4.340 -0.000 0.000 0.237 84 R C 2.453 178.752 176.300 -0.001 0.000 1.137 84 R CA 1.327 57.426 56.100 -0.001 0.000 0.951 84 R CB -0.672 29.628 30.300 -0.001 0.000 0.851 84 R HN 0.217 nan 8.270 nan 0.000 0.434 85 L N 1.071 122.293 121.223 -0.001 0.000 2.042 85 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 85 L C 2.497 179.367 176.870 -0.001 0.000 1.076 85 L CA 1.603 56.443 54.840 -0.001 0.000 0.749 85 L CB -0.425 41.633 42.059 -0.001 0.000 0.893 85 L HN 0.182 nan 8.230 nan 0.000 0.432 86 K N -0.470 119.929 120.400 -0.001 0.000 2.147 86 K HA -0.227 4.093 4.320 -0.000 0.000 0.205 86 K C 2.079 178.679 176.600 -0.001 0.000 1.049 86 K CA 1.313 57.600 56.287 -0.001 0.000 0.936 86 K CB -0.040 32.460 32.500 -0.001 0.000 0.722 86 K HN 0.118 nan 8.250 nan 0.000 0.446 87 E N 0.980 121.180 120.200 -0.001 0.000 2.047 87 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 87 E C 1.790 178.389 176.600 -0.001 0.000 0.987 87 E CA 1.056 57.456 56.400 -0.001 0.000 0.799 87 E CB -0.218 29.481 29.700 -0.001 0.000 0.752 87 E HN -0.025 nan 8.360 nan 0.000 0.449 88 V N 1.069 120.982 119.914 -0.001 0.000 2.287 88 V HA -0.281 3.838 4.120 -0.000 0.000 0.248 88 V C 2.483 178.577 176.094 -0.001 0.000 1.053 88 V CA 2.014 64.314 62.300 -0.001 0.000 1.027 88 V CB -0.510 31.312 31.823 -0.001 0.000 0.646 88 V HN 0.320 nan 8.190 nan 0.000 0.447 89 I N 0.276 120.846 120.570 -0.001 0.000 2.208 89 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 89 I C 2.673 178.790 176.117 -0.001 0.000 1.097 89 I CA 1.421 62.721 61.300 -0.001 0.000 1.363 89 I CB -0.667 37.333 38.000 -0.001 0.000 1.051 89 I HN 0.308 nan 8.210 nan 0.000 0.413 90 A N 1.297 124.117 122.820 -0.001 0.000 1.865 90 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 90 A C 2.313 179.896 177.584 -0.000 0.000 1.191 90 A CA 1.621 53.657 52.037 -0.000 0.000 0.623 90 A CB -0.940 18.059 19.000 -0.000 0.000 0.826 90 A HN 0.372 nan 8.150 nan 0.000 0.444 91 L N -1.313 119.910 121.223 -0.001 0.000 1.994 91 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 91 L C 2.633 179.503 176.870 -0.001 0.000 1.071 91 L CA 1.890 56.729 54.840 -0.001 0.000 0.745 91 L CB -0.501 41.558 42.059 -0.001 0.000 0.892 91 L HN 0.252 nan 8.230 nan 0.000 0.431 92 K N 0.222 120.621 120.400 -0.001 0.000 2.074 92 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 92 K C 1.924 178.524 176.600 -0.001 0.000 1.048 92 K CA 1.355 57.641 56.287 -0.001 0.000 0.926 92 K CB -0.226 32.273 32.500 -0.001 0.000 0.713 92 K HN 0.250 nan 8.250 nan 0.000 0.444 93 N N 0.368 119.068 118.700 -0.000 0.000 2.223 93 N HA -0.145 4.595 4.740 -0.000 0.000 0.185 93 N C 1.396 176.906 175.510 -0.000 0.000 1.016 93 N CA 1.051 54.100 53.050 -0.000 0.000 0.863 93 N CB 0.051 38.538 38.487 -0.000 0.000 0.983 93 N HN 0.240 nan 8.380 nan 0.000 0.429 94 K N 0.748 121.148 120.400 -0.000 0.000 2.062 94 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 94 K C 1.620 178.220 176.600 -0.000 0.000 1.051 94 K CA 0.694 56.981 56.287 -0.000 0.000 0.941 94 K CB -0.137 32.363 32.500 -0.000 0.000 0.719 94 K HN 0.090 nan 8.250 nan 0.000 0.440 95 N N 0.474 119.174 118.700 -0.001 0.000 2.166 95 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 95 N C 1.443 176.953 175.510 -0.001 0.000 1.019 95 N CA 1.665 54.715 53.050 -0.001 0.000 0.856 95 N CB 0.006 38.493 38.487 -0.001 0.000 0.993 95 N HN 0.006 nan 8.380 nan 0.000 0.426 96 T N 0.240 114.793 114.554 -0.001 0.000 2.746 96 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 96 T C 1.407 176.107 174.700 -0.000 0.000 1.039 96 T CA 1.217 63.317 62.100 -0.000 0.000 1.142 96 T CB -0.254 68.614 68.868 -0.000 0.000 0.866 96 T HN 0.383 nan 8.240 nan 0.000 0.444 97 E N 0.797 120.997 120.200 -0.000 0.000 2.051 97 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 97 E C 2.418 179.018 176.600 -0.000 0.000 0.991 97 E CA 0.873 57.273 56.400 -0.000 0.000 0.799 97 E CB -0.127 29.573 29.700 -0.000 0.000 0.748 97 E HN 0.310 nan 8.360 nan 0.000 0.449 98 R N 1.119 121.619 120.500 -0.000 0.000 2.080 98 R HA -0.160 4.180 4.340 -0.000 0.000 0.236 98 R C 2.388 178.687 176.300 -0.001 0.000 1.137 98 R CA 1.267 57.367 56.100 -0.000 0.000 0.943 98 R CB -0.364 29.936 30.300 -0.001 0.000 0.846 98 R HN 0.121 nan 8.270 nan 0.000 0.431 99 L N 0.761 121.984 121.223 -0.001 0.000 2.013 99 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 99 L C 2.189 179.058 176.870 -0.001 0.000 1.073 99 L CA 1.466 56.306 54.840 -0.001 0.000 0.753 99 L CB -0.705 41.353 42.059 -0.001 0.000 0.890 99 L HN 0.375 nan 8.230 nan 0.000 0.432 100 N N 0.185 118.885 118.700 -0.000 0.000 2.061 100 N HA -0.204 4.536 4.740 -0.000 0.000 0.193 100 N C 1.835 177.345 175.510 -0.000 0.000 1.030 100 N CA 1.720 54.769 53.050 -0.000 0.000 0.856 100 N CB -0.336 38.150 38.487 -0.000 0.000 1.023 100 N HN 0.362 nan 8.380 nan 0.000 0.424 101 A N 1.100 123.920 122.820 -0.000 0.000 1.883 101 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 101 A C 2.429 180.013 177.584 -0.000 0.000 1.186 101 A CA 2.179 54.215 52.037 -0.000 0.000 0.624 101 A CB -0.954 18.046 19.000 -0.000 0.000 0.822 101 A HN 0.346 nan 8.150 nan 0.000 0.444 102 A N -0.555 122.265 122.820 -0.001 0.000 1.865 102 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 102 A C 2.169 179.753 177.584 -0.001 0.000 1.191 102 A CA 1.842 53.879 52.037 -0.001 0.000 0.623 102 A CB -0.814 18.186 19.000 -0.001 0.000 0.826 102 A HN 0.667 nan 8.150 nan 0.000 0.444 103 L N 0.021 121.243 121.223 -0.001 0.000 2.042 103 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 103 L C 2.311 179.181 176.870 -0.001 0.000 1.076 103 L CA 1.758 56.598 54.840 -0.001 0.000 0.749 103 L CB -0.315 41.743 42.059 -0.001 0.000 0.893 103 L HN 0.475 nan 8.230 nan 0.000 0.432 104 I N -1.860 118.710 120.570 -0.000 0.000 2.252 104 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 104 I C 2.624 178.741 176.117 -0.000 0.000 1.102 104 I CA 1.459 62.759 61.300 -0.000 0.000 1.385 104 I CB -0.538 37.462 38.000 -0.000 0.000 1.064 104 I HN 0.309 nan 8.210 nan 0.000 0.414 105 S N 0.869 116.569 115.700 -0.000 0.000 2.356 105 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 105 S C 2.098 176.697 174.600 -0.001 0.000 1.032 105 S CA 1.701 59.900 58.200 -0.000 0.000 1.005 105 S CB -0.578 62.621 63.200 -0.000 0.000 0.867 105 S HN 0.547 nan 8.310 nan 0.000 0.449 106 G N 0.123 108.922 108.800 -0.001 0.000 2.418 106 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 106 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 106 G C 1.513 176.413 174.900 -0.001 0.000 1.158 106 G CA 1.462 46.561 45.100 -0.001 0.000 0.771 106 G HN 0.552 nan 8.290 nan 0.000 0.545 107 T N 1.361 115.914 114.554 -0.001 0.000 2.701 107 T HA -0.023 4.327 4.350 -0.000 0.000 0.263 107 T C 2.387 177.086 174.700 -0.001 0.000 1.040 107 T CA 0.890 62.989 62.100 -0.001 0.000 1.147 107 T CB -0.180 68.688 68.868 -0.001 0.000 0.865 107 T HN 0.204 nan 8.240 nan 0.000 0.426 108 I N 0.890 121.460 120.570 -0.000 0.000 2.194 108 I HA -0.235 3.935 4.170 -0.000 0.000 0.246 108 I C 2.729 178.846 176.117 -0.000 0.000 1.093 108 I CA 1.591 62.891 61.300 -0.000 0.000 1.355 108 I CB -0.387 37.613 38.000 0.000 0.000 1.046 108 I HN 0.364 nan 8.210 nan 0.000 0.413 109 E N 1.184 121.384 120.200 -0.000 0.000 2.031 109 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 109 E C 1.930 178.529 176.600 -0.001 0.000 0.994 109 E CA 1.584 57.983 56.400 -0.001 0.000 0.800 109 E CB 0.058 29.758 29.700 -0.001 0.000 0.752 109 E HN 0.356 nan 8.360 nan 0.000 0.447 110 N N 0.890 119.590 118.700 -0.001 0.000 2.149 110 N HA -0.193 4.547 4.740 -0.000 0.000 0.188 110 N C 1.460 176.969 175.510 -0.001 0.000 1.019 110 N CA 1.044 54.093 53.050 -0.002 0.000 0.857 110 N CB -0.542 37.944 38.487 -0.002 0.000 0.997 110 N HN 0.265 nan 8.380 nan 0.000 0.426 111 N N 0.900 119.599 118.700 -0.001 0.000 2.120 111 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 111 N C 1.502 177.012 175.510 0.000 0.000 1.024 111 N CA 0.933 53.983 53.050 -0.000 0.000 0.852 111 N CB -0.051 38.436 38.487 0.000 0.000 1.003 111 N HN 0.003 nan 8.380 nan 0.000 0.424 112 V N 1.415 121.329 119.914 0.000 0.000 2.343 112 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 112 V C 2.551 178.645 176.094 -0.000 0.000 1.051 112 V CA 0.946 63.246 62.300 0.000 0.000 1.036 112 V CB -0.500 31.323 31.823 0.000 0.000 0.654 112 V HN 0.226 nan 8.190 nan 0.000 0.451 113 L N -0.238 120.984 121.223 -0.001 0.000 1.989 113 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 113 L C 2.567 179.436 176.870 -0.002 0.000 1.071 113 L CA 1.938 56.777 54.840 -0.002 0.000 0.749 113 L CB -0.982 41.075 42.059 -0.003 0.000 0.890 113 L HN 0.374 nan 8.230 nan 0.000 0.431 114 Q N -1.442 118.357 119.800 -0.002 0.000 2.135 114 Q HA -0.297 4.043 4.340 -0.000 0.000 0.204 114 Q C 2.282 178.282 176.000 0.000 0.000 0.981 114 Q CA 1.858 57.660 55.803 -0.001 0.000 0.856 114 Q CB -0.176 28.562 28.738 -0.001 0.000 0.902 114 Q HN 0.566 nan 8.270 nan 0.000 0.425 115 Q N 0.564 120.364 119.800 0.001 0.000 2.084 115 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 115 Q C 1.781 177.784 176.000 0.004 0.000 0.978 115 Q CA 1.271 57.076 55.803 0.003 0.000 0.844 115 Q CB 0.201 28.941 28.738 0.003 0.000 0.898 115 Q HN 0.212 nan 8.270 nan 0.000 0.426 116 K N -0.032 120.370 120.400 0.002 0.000 2.097 116 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 116 K C 2.080 178.681 176.600 0.002 0.000 1.050 116 K CA 0.911 57.199 56.287 0.002 0.000 0.938 116 K CB -0.075 32.425 32.500 0.000 0.000 0.718 116 K HN 0.228 nan 8.250 nan 0.000 0.442 117 L N 0.592 121.814 121.223 -0.002 0.000 2.017 117 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 117 L C 2.711 179.582 176.870 0.002 0.000 1.073 117 L CA 1.145 55.983 54.840 -0.005 0.000 0.745 117 L CB -0.490 41.564 42.059 -0.008 0.000 0.894 117 L HN 0.195 nan 8.230 nan 0.000 0.432 118 S N -0.364 115.339 115.700 0.005 0.000 2.383 118 S HA -0.228 4.242 4.470 -0.000 0.000 0.229 118 S C 1.588 176.198 174.600 0.016 0.000 1.030 118 S CA 1.897 60.103 58.200 0.010 0.000 1.002 118 S CB -0.242 62.963 63.200 0.008 0.000 0.829 118 S HN 0.400 nan 8.310 nan 0.000 0.467 119 D N 1.097 121.505 120.400 0.014 0.000 2.097 119 D HA -0.013 4.627 4.640 -0.000 0.000 0.197 119 D C 1.957 178.273 176.300 0.028 0.000 0.984 119 D CA 0.781 54.793 54.000 0.019 0.000 0.826 119 D CB -0.561 40.249 40.800 0.015 0.000 0.973 119 D HN 0.323 nan 8.370 nan 0.000 0.460 120 L N 0.633 121.870 121.223 0.023 0.000 2.083 120 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 120 L C 2.301 179.204 176.870 0.054 0.000 1.083 120 L CA 1.303 56.161 54.840 0.029 0.000 0.752 120 L CB -0.139 41.921 42.059 0.001 0.000 0.899 120 L HN 0.032 nan 8.230 nan 0.000 0.433 121 K N 0.245 120.669 120.400 0.041 0.000 2.020 121 K HA -0.256 4.064 4.320 -0.000 0.000 0.212 121 K C 2.096 178.748 176.600 0.087 0.000 1.050 121 K CA 1.854 58.179 56.287 0.063 0.000 0.929 121 K CB 0.010 32.532 32.500 0.036 0.000 0.714 121 K HN 0.265 nan 8.250 nan 0.000 0.443 122 K N 0.488 120.923 120.400 0.058 0.000 2.009 122 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 122 K C 2.128 178.765 176.600 0.061 0.000 1.049 122 K CA 1.909 58.227 56.287 0.050 0.000 0.929 122 K CB -0.131 32.389 32.500 0.034 0.000 0.714 122 K HN 0.291 nan 8.250 nan 0.000 0.440 123 E N 0.021 120.263 120.200 0.070 0.000 2.058 123 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 123 E C 2.126 178.791 176.600 0.108 0.000 0.997 123 E CA 1.482 57.928 56.400 0.076 0.000 0.801 123 E CB -0.234 29.509 29.700 0.073 0.000 0.746 123 E HN 0.380 nan 8.360 nan 0.000 0.450 124 H N 0.948 120.032 119.070 0.024 0.000 2.321 124 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 124 H C 2.295 177.638 175.328 0.025 0.000 1.087 124 H CA 2.186 58.248 56.048 0.024 0.000 1.319 124 H CB -0.182 29.584 29.762 0.008 0.000 1.379 124 H HN 0.118 nan 8.280 nan 0.000 0.501 125 S N -0.237 115.468 115.700 0.007 0.000 2.382 125 S HA -0.211 4.259 4.470 -0.000 0.000 0.228 125 S C 1.999 176.572 174.600 -0.044 0.000 1.027 125 S CA 1.311 59.474 58.200 -0.062 0.000 0.991 125 S CB -0.293 62.910 63.200 0.005 0.000 0.823 125 S HN 0.652 nan 8.310 nan 0.000 0.469 126 Q N 0.310 120.111 119.800 0.001 0.000 2.119 126 Q HA 0.015 4.355 4.340 -0.000 0.000 0.201 126 Q C 2.241 178.264 176.000 0.037 0.000 0.972 126 Q CA 1.283 57.098 55.803 0.021 0.000 0.847 126 Q CB -0.429 28.326 28.738 0.030 0.000 0.903 126 Q HN 0.544 nan 8.270 nan 0.000 0.433 127 L N 0.361 121.604 121.223 0.033 0.000 2.056 127 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 127 L C 2.106 179.087 176.870 0.185 0.000 1.078 127 L CA 1.382 56.283 54.840 0.102 0.000 0.749 127 L CB -0.510 41.612 42.059 0.106 0.000 0.901 127 L HN -0.047 nan 8.230 nan 0.000 0.433 128 V N 0.549 120.453 119.914 -0.017 0.000 2.332 128 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 128 V C 2.813 178.992 176.094 0.143 0.000 1.055 128 V CA 1.691 63.958 62.300 -0.057 0.000 1.038 128 V CB -1.574 30.095 31.823 -0.256 0.000 0.651 128 V HN 0.625 nan 8.190 nan 0.000 0.450 129 A N -0.301 122.569 122.820 0.082 0.000 2.186 129 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 129 A C 2.314 179.981 177.584 0.138 0.000 1.159 129 A CA 1.547 53.639 52.037 0.092 0.000 0.680 129 A CB -0.555 18.472 19.000 0.046 0.000 0.787 129 A HN 0.567 nan 8.150 nan 0.000 0.467 130 R N -1.508 119.110 120.500 0.196 0.000 2.148 130 R HA -0.096 4.244 4.340 -0.000 0.000 0.223 130 R C 1.603 177.957 176.300 0.090 0.000 1.088 130 R CA 0.925 57.084 56.100 0.098 0.000 0.985 130 R CB -0.216 30.087 30.300 0.006 0.000 0.880 130 R HN 0.777 nan 8.270 nan 0.000 0.451 131 W N 0.566 121.848 121.300 -0.029 0.000 2.721 131 W HA -0.107 4.553 4.660 -0.000 0.000 0.245 131 W C 1.149 177.657 176.519 -0.019 0.000 1.276 131 W CA 0.277 57.608 57.345 -0.023 0.000 1.342 131 W CB 0.104 29.548 29.460 -0.026 0.000 1.135 131 W HN 0.129 nan 8.180 nan 0.000 0.654 132 L N 0.909 122.238 121.223 0.175 0.000 2.240 132 L HA -0.040 4.300 4.340 -0.000 0.000 0.211 132 L C 1.889 178.787 176.870 0.048 0.000 1.106 132 L CA 1.569 56.467 54.840 0.096 0.000 0.793 132 L CB -1.419 40.682 42.059 0.070 0.000 0.927 132 L HN -0.265 nan 8.230 nan 0.000 0.446 133 K N 0.000 120.412 120.400 0.020 0.000 2.780 133 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 133 K CA 0.000 56.281 56.287 -0.009 0.000 0.838 133 K CB 0.000 32.483 32.500 -0.027 0.000 1.064 133 K HN 0.000 nan 8.250 nan 0.000 0.543