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 3p6y_1_G DATA FIRST_RESID 80 DATA SEQUENCE RIALYIGNLT WWTTDEDLTE AVHSLGVNDI LEIKFFENRA NGQSKGFALV DATA SEQUENCE GVGSEASSKK LMDLLPKREL HGQNPVVTPS 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 80 R HA 0.000 nan 4.340 nan 0.000 0.208 80 R C 0.000 176.298 176.300 -0.003 0.000 0.893 80 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 80 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 81 I N 2.164 122.730 120.570 -0.006 0.000 2.339 81 I HA 0.475 4.645 4.170 0.000 0.000 0.290 81 I C -0.367 175.742 176.117 -0.014 0.000 0.994 81 I CA -0.595 60.703 61.300 -0.003 0.000 1.191 81 I CB 1.851 39.851 38.000 -0.000 0.000 1.343 81 I HN 0.319 nan 8.210 nan 0.000 0.458 82 A N 7.409 130.223 122.820 -0.011 0.000 2.318 82 A HA 0.840 5.160 4.320 0.000 0.000 0.317 82 A C -1.085 176.486 177.584 -0.022 0.000 1.159 82 A CA -0.405 51.609 52.037 -0.039 0.000 0.799 82 A CB 0.903 19.873 19.000 -0.050 0.000 1.194 82 A HN 0.500 nan 8.150 nan 0.000 0.479 83 L N 1.317 122.508 121.223 -0.053 0.000 2.333 83 L HA 0.496 4.836 4.340 0.000 0.000 0.269 83 L C -0.897 175.934 176.870 -0.064 0.000 1.010 83 L CA -0.587 54.255 54.840 0.003 0.000 0.818 83 L CB 1.250 43.316 42.059 0.012 0.000 1.306 83 L HN 0.642 nan 8.230 nan 0.000 0.430 84 Y N 2.591 122.918 120.300 0.045 0.000 2.367 84 Y HA 0.476 5.027 4.550 0.000 0.000 0.342 84 Y C 0.130 176.063 175.900 0.056 0.000 0.979 84 Y CA -0.147 58.003 58.100 0.084 0.000 1.161 84 Y CB 0.905 39.407 38.460 0.071 0.000 1.155 84 Y HN 0.306 nan 8.280 nan 0.000 0.503 85 I N 4.106 124.768 120.570 0.154 0.000 2.315 85 I HA 0.451 4.621 4.170 0.000 0.000 0.291 85 I C 0.711 176.942 176.117 0.191 0.000 1.006 85 I CA -0.073 61.291 61.300 0.108 0.000 1.265 85 I CB 0.804 38.812 38.000 0.012 0.000 1.387 85 I HN 0.720 nan 8.210 nan 0.000 0.475 86 G N 3.151 112.046 108.800 0.158 0.000 3.108 86 G HA2 0.275 4.236 3.960 0.000 0.000 0.268 86 G HA3 0.275 4.236 3.960 0.000 0.000 0.268 86 G C 0.073 175.038 174.900 0.107 0.000 1.361 86 G CA -0.604 44.603 45.100 0.179 0.000 1.047 86 G HN 0.630 nan 8.290 nan 0.000 0.540 87 N N -1.924 116.830 118.700 0.091 0.000 2.725 87 N HA -0.157 4.583 4.740 0.000 0.000 0.249 87 N C -0.286 175.244 175.510 0.033 0.000 1.103 87 N CA 0.566 53.645 53.050 0.049 0.000 0.707 87 N CB -1.500 36.996 38.487 0.015 0.000 1.043 87 N HN 0.468 nan 8.380 nan 0.000 0.553 88 L N 0.304 121.571 121.223 0.072 0.000 2.334 88 L HA 0.404 4.745 4.340 0.000 0.000 0.277 88 L C 1.451 178.263 176.870 -0.097 0.000 1.075 88 L CA -0.605 54.240 54.840 0.009 0.000 0.804 88 L CB 1.147 43.274 42.059 0.114 0.000 1.174 88 L HN 0.245 nan 8.230 nan 0.000 0.438 89 T N -2.062 112.266 114.554 -0.377 0.000 2.855 89 T HA -0.038 4.312 4.350 0.000 0.000 0.314 89 T C 1.150 175.518 174.700 -0.554 0.000 1.077 89 T CA -0.442 61.172 62.100 -0.811 0.000 1.095 89 T CB 0.564 68.194 68.868 -2.064 0.000 0.987 89 T HN 0.802 nan 8.240 nan 0.000 0.546 90 W N 0.677 121.801 121.300 -0.294 0.000 2.825 90 W HA 0.124 4.784 4.660 0.000 0.000 0.243 90 W C 0.686 177.219 176.519 0.025 0.000 1.293 90 W CA -0.381 56.942 57.345 -0.036 0.000 1.403 90 W CB -1.008 28.513 29.460 0.102 0.000 1.134 90 W HN 0.925 nan 8.180 nan 0.000 0.666 91 W N 1.638 122.718 121.300 -0.367 0.000 3.132 91 W HA 0.450 5.111 4.660 0.000 0.000 0.364 91 W C -0.321 176.042 176.519 -0.259 0.000 1.129 91 W CA -0.777 56.363 57.345 -0.341 0.000 1.815 91 W CB -0.956 28.117 29.460 -0.646 0.000 1.099 91 W HN -0.423 nan 8.180 nan 0.000 0.605 92 T N 2.800 117.150 114.554 -0.341 0.000 2.752 92 T HA 0.224 4.574 4.350 0.000 0.000 0.295 92 T C 0.805 175.488 174.700 -0.029 0.000 0.923 92 T CA 0.397 62.458 62.100 -0.064 0.000 1.112 92 T CB 0.669 69.539 68.868 0.003 0.000 0.884 92 T HN 0.221 nan 8.240 nan 0.000 0.525 93 T N -0.350 114.235 114.554 0.052 0.000 2.881 93 T HA 0.490 4.840 4.350 0.000 0.000 0.278 93 T C 1.520 176.320 174.700 0.167 0.000 0.982 93 T CA -0.198 61.901 62.100 -0.002 0.000 0.989 93 T CB 0.502 69.390 68.868 0.034 0.000 1.058 93 T HN 0.489 nan 8.240 nan 0.000 0.529 94 D N -0.007 120.507 120.400 0.190 0.000 2.123 94 D HA -0.114 4.526 4.640 0.000 0.000 0.196 94 D C 2.099 178.478 176.300 0.131 0.000 0.992 94 D CA 1.768 55.935 54.000 0.278 0.000 0.833 94 D CB -0.990 39.931 40.800 0.201 0.000 0.954 94 D HN 0.661 nan 8.370 nan 0.000 0.455 95 E N 0.681 120.935 120.200 0.091 0.000 2.047 95 E HA -0.110 4.241 4.350 0.000 0.000 0.191 95 E C 2.072 178.703 176.600 0.053 0.000 0.987 95 E CA 1.075 57.513 56.400 0.062 0.000 0.799 95 E CB -0.604 29.132 29.700 0.060 0.000 0.752 95 E HN 0.748 nan 8.360 nan 0.000 0.449 96 D N 0.309 120.755 120.400 0.076 0.000 2.106 96 D HA -0.145 4.496 4.640 0.000 0.000 0.191 96 D C 1.985 178.296 176.300 0.018 0.000 0.997 96 D CA 1.043 55.075 54.000 0.054 0.000 0.834 96 D CB -0.560 40.303 40.800 0.106 0.000 0.956 96 D HN 0.133 nan 8.370 nan 0.000 0.448 97 L N 0.819 122.071 121.223 0.048 0.000 2.056 97 L HA -0.102 4.238 4.340 0.000 0.000 0.207 97 L C 2.229 179.054 176.870 -0.075 0.000 1.078 97 L CA 1.669 56.511 54.840 0.002 0.000 0.749 97 L CB -0.936 41.143 42.059 0.033 0.000 0.901 97 L HN -0.015 nan 8.230 nan 0.000 0.433 98 T N -0.405 114.094 114.554 -0.091 0.000 2.746 98 T HA -0.180 4.170 4.350 0.000 0.000 0.267 98 T C 1.945 176.455 174.700 -0.317 0.000 1.039 98 T CA 1.643 63.598 62.100 -0.242 0.000 1.142 98 T CB -0.546 68.231 68.868 -0.152 0.000 0.866 98 T HN 0.620 nan 8.240 nan 0.000 0.444 99 E N 1.104 121.247 120.200 -0.094 0.000 2.152 99 E HA 0.219 4.569 4.350 0.000 0.000 0.192 99 E C 2.311 178.904 176.600 -0.012 0.000 0.983 99 E CA 1.225 57.626 56.400 0.001 0.000 0.818 99 E CB -0.979 28.740 29.700 0.031 0.000 0.758 99 E HN 0.639 nan 8.360 nan 0.000 0.467 100 A N 0.346 123.137 122.820 -0.048 0.000 1.929 100 A HA 0.087 4.407 4.320 0.000 0.000 0.216 100 A C 2.694 180.256 177.584 -0.037 0.000 1.176 100 A CA 1.552 53.566 52.037 -0.039 0.000 0.628 100 A CB -0.384 18.588 19.000 -0.048 0.000 0.816 100 A HN 0.410 nan 8.150 nan 0.000 0.444 101 V N -0.269 119.595 119.914 -0.084 0.000 2.295 101 V HA -0.303 3.817 4.120 0.000 0.000 0.246 101 V C 2.284 178.380 176.094 0.002 0.000 1.049 101 V CA 2.329 64.583 62.300 -0.077 0.000 1.024 101 V CB -1.258 30.473 31.823 -0.152 0.000 0.648 101 V HN 0.738 nan 8.190 nan 0.000 0.447 102 H N 0.117 119.184 119.070 -0.006 0.000 2.387 102 H HA -0.141 4.416 4.556 0.000 0.000 0.299 102 H C 2.523 177.848 175.328 -0.005 0.000 1.099 102 H CA 1.234 57.279 56.048 -0.005 0.000 1.315 102 H CB -0.100 29.661 29.762 -0.002 0.000 1.380 102 H HN 0.573 nan 8.280 nan 0.000 0.513 103 S N 0.908 116.676 115.700 0.113 0.000 2.399 103 S HA -0.067 4.404 4.470 0.000 0.000 0.231 103 S C 2.339 176.961 174.600 0.037 0.000 1.022 103 S CA 1.364 59.598 58.200 0.056 0.000 0.983 103 S CB -0.847 62.371 63.200 0.030 0.000 0.803 103 S HN 0.288 nan 8.310 nan 0.000 0.480 104 L N -0.726 120.517 121.223 0.034 0.000 2.418 104 L HA 0.545 4.885 4.340 0.000 0.000 0.218 104 L C 2.221 179.108 176.870 0.027 0.000 1.125 104 L CA 1.492 56.345 54.840 0.021 0.000 0.835 104 L CB -1.496 40.569 42.059 0.010 0.000 0.953 104 L HN 1.131 nan 8.230 nan 0.000 0.454 105 G N -2.472 106.356 108.800 0.046 0.000 2.617 105 G HA2 0.260 4.220 3.960 0.000 0.000 0.197 105 G HA3 0.260 4.220 3.960 0.000 0.000 0.197 105 G C 0.618 175.553 174.900 0.058 0.000 1.017 105 G CA -0.023 45.102 45.100 0.042 0.000 0.713 105 G HN 1.871 nan 8.290 nan 0.000 0.481 106 V N 1.199 121.151 119.914 0.064 0.000 2.540 106 V HA 0.550 4.670 4.120 0.000 0.000 0.297 106 V C 0.920 177.103 176.094 0.148 0.000 1.024 106 V CA 1.144 63.486 62.300 0.069 0.000 1.105 106 V CB 0.369 32.214 31.823 0.037 0.000 0.938 106 V HN 0.295 nan 8.190 nan 0.000 0.482 107 N N 2.314 121.081 118.700 0.112 0.000 2.181 107 N HA 0.062 4.802 4.740 0.000 0.000 0.207 107 N C 0.262 175.836 175.510 0.107 0.000 1.182 107 N CA 0.669 53.797 53.050 0.130 0.000 0.893 107 N CB 0.800 39.301 38.487 0.023 0.000 1.032 107 N HN 0.946 nan 8.380 nan 0.000 0.513 108 D N 1.038 121.479 120.400 0.067 0.000 3.139 108 D HA 0.119 4.759 4.640 0.000 0.000 0.268 108 D C 0.040 176.358 176.300 0.030 0.000 1.322 108 D CA -0.284 53.741 54.000 0.042 0.000 0.940 108 D CB -0.145 40.668 40.800 0.022 0.000 1.050 108 D HN 0.123 nan 8.370 nan 0.000 0.503 109 I N 1.100 121.696 120.570 0.043 0.000 2.379 109 I HA -0.045 4.125 4.170 0.000 0.000 0.290 109 I C 1.183 177.299 176.117 -0.002 0.000 1.063 109 I CA -0.586 60.715 61.300 0.001 0.000 1.351 109 I CB 1.110 39.091 38.000 -0.031 0.000 1.410 109 I HN -0.024 nan 8.210 nan 0.000 0.505 110 L N 5.804 127.017 121.223 -0.018 0.000 2.034 110 L HA 0.110 4.450 4.340 0.000 0.000 0.203 110 L C 1.221 178.073 176.870 -0.030 0.000 1.074 110 L CA 1.507 56.336 54.840 -0.019 0.000 0.748 110 L CB -0.536 41.509 42.059 -0.023 0.000 0.905 110 L HN 0.774 nan 8.230 nan 0.000 0.439 111 E N -0.939 119.230 120.200 -0.051 0.000 2.372 111 E HA 0.642 4.992 4.350 0.000 0.000 0.279 111 E C -1.264 175.275 176.600 -0.101 0.000 0.946 111 E CA -0.501 55.859 56.400 -0.066 0.000 0.769 111 E CB 1.001 30.659 29.700 -0.069 0.000 1.230 111 E HN 0.103 nan 8.360 nan 0.000 0.442 112 I N 1.294 121.800 120.570 -0.107 0.000 2.411 112 I HA 0.469 4.639 4.170 0.000 0.000 0.284 112 I C -0.315 175.691 176.117 -0.185 0.000 1.012 112 I CA -1.113 60.088 61.300 -0.166 0.000 1.119 112 I CB 2.013 39.933 38.000 -0.133 0.000 1.261 112 I HN 0.284 nan 8.210 nan 0.000 0.448 113 K N 6.986 127.211 120.400 -0.292 0.000 2.367 113 K HA 0.491 4.811 4.320 0.000 0.000 0.263 113 K C -1.089 175.216 176.600 -0.492 0.000 1.000 113 K CA -0.467 55.620 56.287 -0.333 0.000 0.891 113 K CB 0.705 32.980 32.500 -0.375 0.000 1.117 113 K HN 0.326 nan 8.250 nan 0.000 0.443 114 F N 3.268 123.029 119.950 -0.314 0.000 2.412 114 F HA 0.457 4.984 4.527 0.000 0.000 0.348 114 F C 0.387 175.924 175.800 -0.438 0.000 1.102 114 F CA -0.614 57.218 58.000 -0.281 0.000 1.196 114 F CB 0.621 39.539 39.000 -0.136 0.000 1.144 114 F HN 0.518 nan 8.300 nan 0.000 0.541 115 F N 3.088 122.950 119.950 -0.147 0.000 2.411 115 F HA 0.322 4.849 4.527 0.000 0.000 0.350 115 F C 0.237 175.960 175.800 -0.128 0.000 1.114 115 F CA -0.457 57.384 58.000 -0.264 0.000 1.135 115 F CB 0.627 39.180 39.000 -0.745 0.000 1.120 115 F HN 0.405 nan 8.300 nan 0.000 0.495 116 E N 1.874 122.130 120.200 0.093 0.000 2.331 116 E HA 0.217 4.568 4.350 0.000 0.000 0.275 116 E C -1.339 175.302 176.600 0.067 0.000 0.895 116 E CA -1.197 55.245 56.400 0.070 0.000 0.753 116 E CB 1.627 31.346 29.700 0.032 0.000 1.216 116 E HN 0.342 nan 8.360 nan 0.000 0.434 117 N N 2.309 121.042 118.700 0.055 0.000 2.423 117 N HA -0.067 4.673 4.740 0.000 0.000 0.275 117 N C 0.832 176.355 175.510 0.021 0.000 1.283 117 N CA 0.279 53.353 53.050 0.040 0.000 0.932 117 N CB 0.647 39.145 38.487 0.019 0.000 1.185 117 N HN 0.694 nan 8.380 nan 0.000 0.483 118 R N 3.980 124.497 120.500 0.028 0.000 2.127 118 R HA -0.123 4.217 4.340 0.000 0.000 0.238 118 R C 1.568 177.871 176.300 0.005 0.000 1.134 118 R CA 1.774 57.884 56.100 0.016 0.000 0.975 118 R CB -0.144 30.170 30.300 0.023 0.000 0.865 118 R HN 0.603 nan 8.270 nan 0.000 0.447 119 A N 1.032 123.854 122.820 0.003 0.000 1.969 119 A HA -0.151 4.170 4.320 0.000 0.000 0.218 119 A C 1.322 178.897 177.584 -0.016 0.000 1.169 119 A CA 1.560 53.594 52.037 -0.005 0.000 0.635 119 A CB -0.273 18.724 19.000 -0.004 0.000 0.810 119 A HN 0.737 nan 8.150 nan 0.000 0.445 120 N N -3.779 114.907 118.700 -0.023 0.000 2.082 120 N HA 0.249 4.990 4.740 0.000 0.000 0.228 120 N C 0.836 176.321 175.510 -0.042 0.000 1.341 120 N CA 1.029 54.056 53.050 -0.039 0.000 0.873 120 N CB -0.186 38.267 38.487 -0.058 0.000 1.137 120 N HN 0.753 nan 8.380 nan 0.000 0.505 121 G N 0.250 109.033 108.800 -0.028 0.000 2.184 121 G HA2 -0.359 3.601 3.960 0.000 0.000 0.264 121 G HA3 -0.359 3.601 3.960 0.000 0.000 0.264 121 G C -0.226 174.657 174.900 -0.029 0.000 0.975 121 G CA 0.424 45.509 45.100 -0.025 0.000 0.642 121 G HN 0.654 nan 8.290 nan 0.000 0.536 122 Q N 1.065 120.838 119.800 -0.044 0.000 2.332 122 Q HA 0.449 4.790 4.340 0.000 0.000 0.263 122 Q C 0.773 176.781 176.000 0.014 0.000 0.979 122 Q CA 0.405 56.176 55.803 -0.053 0.000 0.885 122 Q CB 0.664 29.313 28.738 -0.149 0.000 1.218 122 Q HN 0.431 nan 8.270 nan 0.000 0.405 123 S N 3.182 118.919 115.700 0.062 0.000 2.546 123 S HA 0.006 4.476 4.470 0.000 0.000 0.290 123 S C 0.694 175.399 174.600 0.175 0.000 1.290 123 S CA 0.159 58.420 58.200 0.103 0.000 1.069 123 S CB 0.485 63.723 63.200 0.064 0.000 0.846 123 S HN 0.682 nan 8.310 nan 0.000 0.495 124 K N 3.244 123.748 120.400 0.174 0.000 2.459 124 K HA 0.128 4.448 4.320 0.000 0.000 0.193 124 K C 1.389 178.201 176.600 0.352 0.000 1.030 124 K CA 0.583 57.007 56.287 0.229 0.000 1.026 124 K CB -0.141 32.486 32.500 0.213 0.000 0.809 124 K HN 1.005 nan 8.250 nan 0.000 0.504 125 G N 1.409 110.410 108.800 0.334 0.000 2.176 125 G HA2 -0.228 3.732 3.960 0.000 0.000 0.232 125 G HA3 -0.228 3.732 3.960 0.000 0.000 0.232 125 G C -0.180 174.992 174.900 0.453 0.000 0.986 125 G CA 0.129 45.439 45.100 0.349 0.000 0.643 125 G HN 0.308 nan 8.290 nan 0.000 0.522 126 F N -1.227 118.873 119.950 0.251 0.000 2.631 126 F HA 0.918 5.445 4.527 0.000 0.000 0.308 126 F C -0.414 175.545 175.800 0.265 0.000 1.097 126 F CA -1.605 56.517 58.000 0.203 0.000 0.952 126 F CB 1.076 40.164 39.000 0.146 0.000 1.307 126 F HN 0.853 nan 8.300 nan 0.000 0.450 127 A N 2.256 125.128 122.820 0.087 0.000 2.515 127 A HA 0.790 5.110 4.320 0.000 0.000 0.296 127 A C -2.214 175.339 177.584 -0.052 0.000 1.094 127 A CA -0.887 51.031 52.037 -0.198 0.000 0.718 127 A CB 1.774 20.206 19.000 -0.947 0.000 1.307 127 A HN 1.126 nan 8.150 nan 0.000 0.408 128 L N 2.069 123.198 121.223 -0.157 0.000 2.255 128 L HA 0.610 4.950 4.340 0.000 0.000 0.289 128 L C -0.991 175.721 176.870 -0.265 0.000 1.046 128 L CA -0.108 54.565 54.840 -0.278 0.000 0.816 128 L CB 1.034 42.939 42.059 -0.257 0.000 1.197 128 L HN 0.393 nan 8.230 nan 0.000 0.427 129 V N 4.861 124.644 119.914 -0.218 0.000 2.398 129 V HA 0.649 4.770 4.120 0.000 0.000 0.286 129 V C 0.709 176.730 176.094 -0.123 0.000 1.026 129 V CA -0.389 61.812 62.300 -0.165 0.000 0.868 129 V CB 1.386 33.126 31.823 -0.139 0.000 0.982 129 V HN 0.876 nan 8.190 nan 0.000 0.443 130 G N 3.953 112.692 108.800 -0.102 0.000 2.322 130 G HA2 0.615 4.576 3.960 0.000 0.000 0.309 130 G HA3 0.615 4.576 3.960 0.000 0.000 0.309 130 G C -0.591 174.280 174.900 -0.049 0.000 1.121 130 G CA -0.316 44.742 45.100 -0.069 0.000 0.886 130 G HN 0.884 nan 8.290 nan 0.000 0.447 131 V N 0.787 120.680 119.914 -0.034 0.000 3.001 131 V HA 0.910 5.030 4.120 0.000 0.000 0.314 131 V C 0.928 177.016 176.094 -0.011 0.000 1.099 131 V CA -0.138 62.150 62.300 -0.020 0.000 0.989 131 V CB 1.647 33.460 31.823 -0.017 0.000 1.040 131 V HN 0.700 nan 8.190 nan 0.000 0.434 132 G N 1.006 109.804 108.800 -0.003 0.000 2.441 132 G HA2 0.163 4.124 3.960 0.000 0.000 0.212 132 G HA3 0.163 4.124 3.960 0.000 0.000 0.212 132 G C 0.606 175.507 174.900 0.001 0.000 1.164 132 G CA 0.643 45.743 45.100 -0.000 0.000 0.811 132 G HN 0.760 nan 8.290 nan 0.000 0.535 133 S N -0.538 115.164 115.700 0.003 0.000 2.672 133 S HA 0.516 4.986 4.470 0.000 0.000 0.276 133 S C 1.300 175.902 174.600 0.003 0.000 1.207 133 S CA 0.201 58.404 58.200 0.004 0.000 1.002 133 S CB 1.626 64.829 63.200 0.006 0.000 0.998 133 S HN 0.471 nan 8.310 nan 0.000 0.542 134 E N 0.538 120.741 120.200 0.004 0.000 2.170 134 E HA 0.178 4.528 4.350 0.000 0.000 0.191 134 E C 2.006 178.608 176.600 0.005 0.000 0.981 134 E CA 1.026 57.429 56.400 0.004 0.000 0.830 134 E CB -0.864 28.839 29.700 0.004 0.000 0.775 134 E HN 0.737 nan 8.360 nan 0.000 0.470 135 A N 0.757 123.580 122.820 0.005 0.000 1.969 135 A HA -0.024 4.296 4.320 0.000 0.000 0.218 135 A C 2.612 180.199 177.584 0.006 0.000 1.169 135 A CA 1.890 53.930 52.037 0.005 0.000 0.635 135 A CB -0.332 18.671 19.000 0.005 0.000 0.810 135 A HN 0.390 nan 8.150 nan 0.000 0.445 136 S N -0.219 115.484 115.700 0.006 0.000 2.402 136 S HA -0.017 4.453 4.470 0.000 0.000 0.229 136 S C 2.479 177.081 174.600 0.003 0.000 1.021 136 S CA 1.365 59.569 58.200 0.007 0.000 0.974 136 S CB -0.380 62.824 63.200 0.008 0.000 0.800 136 S HN 0.842 nan 8.310 nan 0.000 0.484 137 S N 1.390 117.092 115.700 0.003 0.000 2.406 137 S HA -0.050 4.420 4.470 0.000 0.000 0.228 137 S C 1.851 176.454 174.600 0.005 0.000 1.020 137 S CA 1.439 59.641 58.200 0.003 0.000 0.965 137 S CB -0.381 62.822 63.200 0.005 0.000 0.798 137 S HN 0.301 nan 8.310 nan 0.000 0.488 138 K N 0.796 121.198 120.400 0.005 0.000 2.103 138 K HA 0.095 4.415 4.320 0.000 0.000 0.204 138 K C 2.137 178.739 176.600 0.004 0.000 1.052 138 K CA 1.179 57.469 56.287 0.005 0.000 0.945 138 K CB -0.408 32.094 32.500 0.004 0.000 0.722 138 K HN 0.643 nan 8.250 nan 0.000 0.443 139 K N -0.168 120.235 120.400 0.004 0.000 2.097 139 K HA -0.028 4.292 4.320 0.000 0.000 0.206 139 K C 2.001 178.602 176.600 0.002 0.000 1.049 139 K CA 1.359 57.648 56.287 0.004 0.000 0.933 139 K CB -0.191 32.313 32.500 0.006 0.000 0.717 139 K HN 0.079 nan 8.250 nan 0.000 0.442 140 L N 0.460 121.683 121.223 0.001 0.000 2.313 140 L HA 0.009 4.350 4.340 0.000 0.000 0.214 140 L C 1.878 178.748 176.870 0.001 0.000 1.119 140 L CA 1.382 56.221 54.840 -0.002 0.000 0.809 140 L CB -0.027 42.028 42.059 -0.006 0.000 0.933 140 L HN 0.179 nan 8.230 nan 0.000 0.449 141 M N -2.109 117.493 119.600 0.004 0.000 2.510 141 M HA -0.018 4.463 4.480 0.000 0.000 0.256 141 M C 1.045 177.346 176.300 0.003 0.000 1.132 141 M CA 0.663 55.967 55.300 0.006 0.000 1.105 141 M CB 0.127 32.731 32.600 0.008 0.000 1.375 141 M HN 0.096 nan 8.290 nan 0.000 0.477 142 D N 0.004 120.405 120.400 0.002 0.000 2.379 142 D HA 0.108 4.748 4.640 0.000 0.000 0.218 142 D C 1.656 177.956 176.300 -0.000 0.000 1.006 142 D CA 0.778 54.778 54.000 0.001 0.000 0.893 142 D CB 0.590 41.391 40.800 0.001 0.000 1.019 142 D HN 0.192 nan 8.370 nan 0.000 0.503 143 L N -0.308 120.915 121.223 -0.000 0.000 2.537 143 L HA 0.215 4.555 4.340 0.000 0.000 0.224 143 L C 1.748 178.616 176.870 -0.004 0.000 1.065 143 L CA 0.045 54.884 54.840 -0.001 0.000 0.860 143 L CB 0.236 42.295 42.059 0.000 0.000 1.086 143 L HN 0.039 nan 8.230 nan 0.000 0.482 144 L N 1.305 122.525 121.223 -0.005 0.000 2.072 144 L HA 0.027 4.368 4.340 0.000 0.000 0.205 144 L C -0.650 176.216 176.870 -0.008 0.000 1.079 144 L CA 1.833 56.669 54.840 -0.008 0.000 0.752 144 L CB -1.006 41.047 42.059 -0.010 0.000 0.906 144 L HN 0.056 nan 8.230 nan 0.000 0.436 145 P HA -0.112 nan 4.420 nan 0.000 0.230 145 P C 1.108 178.405 177.300 -0.005 0.000 1.158 145 P CA 1.195 64.293 63.100 -0.004 0.000 0.769 145 P CB -0.006 31.692 31.700 -0.002 0.000 0.807 146 K N -0.825 119.572 120.400 -0.005 0.000 2.288 146 K HA 0.027 4.347 4.320 0.000 0.000 0.201 146 K C 1.344 177.940 176.600 -0.007 0.000 1.048 146 K CA 0.507 56.791 56.287 -0.005 0.000 0.956 146 K CB -0.052 32.446 32.500 -0.004 0.000 0.746 146 K HN 0.054 nan 8.250 nan 0.000 0.461 147 R N 2.223 122.717 120.500 -0.010 0.000 2.664 147 R HA 0.159 4.499 4.340 0.000 0.000 0.286 147 R C -0.395 175.893 176.300 -0.020 0.000 0.967 147 R CA -0.795 55.296 56.100 -0.014 0.000 0.933 147 R CB 0.493 30.783 30.300 -0.017 0.000 1.146 147 R HN 0.121 nan 8.270 nan 0.000 0.468 148 E N 1.966 122.153 120.200 -0.022 0.000 2.331 148 E HA 0.242 4.592 4.350 0.000 0.000 0.272 148 E C -1.165 175.402 176.600 -0.054 0.000 1.036 148 E CA -0.250 56.134 56.400 -0.026 0.000 0.864 148 E CB 1.250 30.942 29.700 -0.013 0.000 1.035 148 E HN 0.521 nan 8.360 nan 0.000 0.408 149 L N 5.332 126.517 121.223 -0.063 0.000 2.442 149 L HA 0.204 4.544 4.340 0.000 0.000 0.261 149 L C -0.653 176.162 176.870 -0.091 0.000 1.000 149 L CA -0.562 54.204 54.840 -0.124 0.000 0.882 149 L CB 0.297 42.303 42.059 -0.089 0.000 1.207 149 L HN 0.733 nan 8.230 nan 0.000 0.443 150 H N 2.767 121.816 119.070 -0.035 0.000 2.826 150 H HA -0.180 4.376 4.556 0.000 0.000 0.306 150 H C 1.217 176.543 175.328 -0.002 0.000 1.235 150 H CA 1.021 57.064 56.048 -0.009 0.000 1.150 150 H CB -1.131 28.556 29.762 -0.125 0.000 1.409 150 H HN 1.035 nan 8.280 nan 0.000 0.420 151 G N -0.237 108.614 108.800 0.085 0.000 2.179 151 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 151 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 151 G C 0.114 175.031 174.900 0.029 0.000 0.977 151 G CA 0.547 45.687 45.100 0.067 0.000 0.641 151 G HN 0.542 nan 8.290 nan 0.000 0.533 152 Q N 0.339 120.139 119.800 -0.000 0.000 2.310 152 Q HA 0.304 4.644 4.340 0.000 0.000 0.270 152 Q C -0.540 175.449 176.000 -0.019 0.000 1.025 152 Q CA -0.593 55.200 55.803 -0.016 0.000 0.772 152 Q CB 1.185 29.895 28.738 -0.047 0.000 1.253 152 Q HN 0.478 nan 8.270 nan 0.000 0.450 153 N N 3.977 122.671 118.700 -0.010 0.000 2.475 153 N HA 0.172 4.912 4.740 0.000 0.000 0.267 153 N C -2.423 173.083 175.510 -0.006 0.000 1.169 153 N CA -1.337 51.708 53.050 -0.010 0.000 0.947 153 N CB 0.580 39.063 38.487 -0.006 0.000 1.061 153 N HN 0.167 nan 8.380 nan 0.000 0.466 154 P HA 0.058 nan 4.420 nan 0.000 0.271 154 P C -0.655 176.650 177.300 0.008 0.000 1.218 154 P CA -0.183 62.920 63.100 0.006 0.000 0.780 154 P CB 0.816 32.519 31.700 0.005 0.000 0.901 155 V N 3.786 123.709 119.914 0.016 0.000 2.347 155 V HA 0.186 4.307 4.120 0.000 0.000 0.280 155 V C 0.025 176.134 176.094 0.025 0.000 1.021 155 V CA -0.550 61.755 62.300 0.009 0.000 0.847 155 V CB 1.595 33.413 31.823 -0.008 0.000 0.990 155 V HN 0.223 nan 8.190 nan 0.000 0.444 156 V N 4.463 124.391 119.914 0.022 0.000 2.370 156 V HA 0.510 4.630 4.120 0.000 0.000 0.279 156 V C 0.335 176.452 176.094 0.039 0.000 1.029 156 V CA -0.163 62.160 62.300 0.038 0.000 0.870 156 V CB 1.488 33.327 31.823 0.025 0.000 0.984 156 V HN 0.890 nan 8.190 nan 0.000 0.451 157 T N 7.478 122.076 114.554 0.074 0.000 2.841 157 T HA 0.523 4.873 4.350 0.000 0.000 0.283 157 T C -2.455 172.317 174.700 0.119 0.000 1.000 157 T CA -1.044 61.093 62.100 0.061 0.000 0.977 157 T CB 2.497 71.368 68.868 0.004 0.000 0.979 157 T HN 0.424 nan 8.240 nan 0.000 0.446 158 P HA 0.432 nan 4.420 nan 0.000 0.329 158 P C 0.124 177.512 177.300 0.147 0.000 1.319 158 P CA -0.225 62.931 63.100 0.092 0.000 0.742 158 P CB 0.250 31.979 31.700 0.047 0.000 1.564 159 S N 0.000 115.767 115.700 0.111 0.000 2.498 159 S HA 0.000 4.470 4.470 0.000 0.000 0.327 159 S CA 0.000 58.275 58.200 0.126 0.000 1.107 159 S CB 0.000 63.260 63.200 0.099 0.000 0.593 159 S HN 0.000 nan 8.310 nan 0.000 0.517