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 1xkb_1_A DATA FIRST_RESID 48 DATA SEQUENCE DQcETSPcQN QGKcKXGLGE YTcTcLEGFE GKNcELFTRK LcSLDNGDcD DATA SEQUENCE QFcHEEQNSV VcScARGYTL ADNGKAcIPT GPYPCGKQTL E 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 48 D HA 0.000 nan 4.640 nan 0.000 0.175 48 D C 0.000 176.288 176.300 -0.020 0.000 2.045 48 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 48 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 49 Q N 0.145 119.948 119.800 0.005 0.000 2.112 49 Q HA -0.137 4.204 4.340 0.003 0.000 0.206 49 Q C 1.486 177.435 176.000 -0.086 0.000 0.987 49 Q CA 1.571 57.385 55.803 0.017 0.000 0.858 49 Q CB -0.289 28.522 28.738 0.123 0.000 0.905 49 Q HN 0.400 nan 8.270 nan 0.000 0.420 50 c N 0.287 118.853 118.600 -0.057 0.000 2.696 50 c HA 0.057 4.628 4.570 0.003 0.000 0.264 50 c C 2.299 176.333 174.090 -0.093 0.000 1.288 50 c CA -0.315 55.956 56.329 -0.098 0.000 1.717 50 c CB -0.529 41.959 42.510 -0.036 0.000 1.893 50 c HN 0.498 nan 8.230 nan 0.000 0.577 51 E N 1.488 121.646 120.200 -0.070 0.000 2.171 51 E HA -0.175 4.177 4.350 0.003 0.000 0.197 51 E C 1.889 178.443 176.600 -0.076 0.000 0.997 51 E CA 1.622 57.987 56.400 -0.058 0.000 0.810 51 E CB -0.125 29.550 29.700 -0.043 0.000 0.738 51 E HN 0.550 nan 8.360 nan 0.000 0.467 52 T N -0.282 114.207 114.554 -0.109 0.000 3.088 52 T HA 0.007 4.359 4.350 0.003 0.000 0.259 52 T C 0.256 174.870 174.700 -0.143 0.000 1.122 52 T CA 0.694 62.721 62.100 -0.122 0.000 1.095 52 T CB -0.156 68.624 68.868 -0.146 0.000 0.930 52 T HN 0.139 nan 8.240 nan 0.000 0.508 53 S N 1.568 117.174 115.700 -0.158 0.000 3.436 53 S HA -0.092 4.380 4.470 0.003 0.000 0.393 53 S C -1.447 173.042 174.600 -0.184 0.000 0.914 53 S CA 0.312 58.423 58.200 -0.148 0.000 1.317 53 S CB -1.168 61.973 63.200 -0.099 0.000 0.920 53 S HN 0.480 nan 8.310 nan 0.000 0.564 54 P HA 0.066 nan 4.420 nan 0.000 0.230 54 P C 0.293 177.503 177.300 -0.150 0.000 1.158 54 P CA 0.284 63.199 63.100 -0.308 0.000 0.769 54 P CB -0.213 31.048 31.700 -0.732 0.000 0.807 55 c N 0.313 118.847 118.600 -0.111 0.000 2.534 55 c HA 0.432 5.004 4.570 0.003 0.000 0.385 55 c C 0.660 174.690 174.090 -0.100 0.000 1.264 55 c CA -0.255 56.038 56.329 -0.059 0.000 2.342 55 c CB -0.217 42.273 42.510 -0.034 0.000 2.564 55 c HN 0.266 nan 8.230 nan 0.000 0.603 56 Q N 0.420 120.141 119.800 -0.131 0.000 2.496 56 Q HA 0.360 4.701 4.340 0.003 0.000 0.286 56 Q C -0.225 175.571 176.000 -0.340 0.000 1.103 56 Q CA -0.626 55.057 55.803 -0.199 0.000 0.813 56 Q CB 1.082 29.709 28.738 -0.186 0.000 1.444 56 Q HN 0.769 nan 8.270 nan 0.000 0.443 57 N N 1.526 119.968 118.700 -0.429 0.000 2.735 57 N HA -0.228 4.513 4.740 0.003 0.000 0.248 57 N C -1.089 174.143 175.510 -0.464 0.000 1.083 57 N CA 1.373 54.008 53.050 -0.691 0.000 0.703 57 N CB -0.734 36.711 38.487 -1.736 0.000 1.005 57 N HN 0.760 nan 8.380 nan 0.000 0.550 58 Q N -3.232 116.417 119.800 -0.251 0.000 2.502 58 Q HA -0.172 4.170 4.340 0.003 0.000 0.273 58 Q C 0.757 176.689 176.000 -0.113 0.000 1.127 58 Q CA 1.221 56.938 55.803 -0.143 0.000 0.952 58 Q CB -1.604 27.073 28.738 -0.101 0.000 1.333 58 Q HN 0.668 nan 8.270 nan 0.000 0.494 59 G N 0.406 109.129 108.800 -0.129 0.000 2.562 59 G HA2 0.452 4.414 3.960 0.003 0.000 0.275 59 G HA3 0.452 4.414 3.960 0.003 0.000 0.275 59 G C -0.480 174.398 174.900 -0.038 0.000 1.196 59 G CA -0.620 44.439 45.100 -0.069 0.000 0.908 59 G HN 0.016 nan 8.290 nan 0.000 0.524 60 K N 0.004 120.399 120.400 -0.008 0.000 2.367 60 K HA 0.267 4.589 4.320 0.003 0.000 0.263 60 K C -0.688 175.926 176.600 0.024 0.000 1.000 60 K CA -0.517 55.771 56.287 0.001 0.000 0.891 60 K CB 1.372 33.875 32.500 0.005 0.000 1.117 60 K HN 0.457 nan 8.250 nan 0.000 0.443 61 c N 5.151 123.764 118.600 0.022 0.000 2.637 61 c HA 0.267 4.838 4.570 0.003 0.000 0.418 61 c C -0.166 173.959 174.090 0.058 0.000 1.319 61 c CA 0.038 56.403 56.329 0.060 0.000 1.949 61 c CB -0.905 41.612 42.510 0.012 0.000 2.639 61 c HN 0.781 nan 8.230 nan 0.000 0.594 65 L N 0.767 121.987 121.223 -0.004 0.000 1.965 65 L HA 0.179 4.521 4.340 0.003 0.000 0.226 65 L C 1.923 178.795 176.870 0.003 0.000 1.083 65 L CA 3.704 58.542 54.840 -0.002 0.000 0.790 65 L CB -0.529 41.526 42.059 -0.007 0.000 0.898 65 L HN 1.131 nan 8.230 nan 0.000 0.439 66 G N -0.463 108.336 108.800 -0.000 0.000 4.552 66 G HA2 0.368 4.330 3.960 0.003 0.000 0.281 66 G HA3 0.368 4.330 3.960 0.003 0.000 0.281 66 G C -0.959 173.948 174.900 0.011 0.000 1.037 66 G CA 0.205 45.310 45.100 0.008 0.000 0.806 66 G HN 0.489 nan 8.290 nan 0.000 0.495 67 E N -0.072 120.132 120.200 0.008 0.000 2.378 67 E HA 0.239 4.590 4.350 0.003 0.000 0.283 67 E C -1.064 175.535 176.600 -0.002 0.000 0.979 67 E CA -1.087 55.308 56.400 -0.008 0.000 0.795 67 E CB 0.797 30.441 29.700 -0.093 0.000 1.221 67 E HN 0.163 nan 8.360 nan 0.000 0.428 68 Y N 0.642 120.937 120.300 -0.008 0.000 2.220 68 Y HA 0.694 5.246 4.550 0.003 0.000 0.347 68 Y C -0.118 175.776 175.900 -0.009 0.000 1.311 68 Y CA -0.181 57.913 58.100 -0.010 0.000 1.593 68 Y CB 0.793 39.246 38.460 -0.012 0.000 1.419 68 Y HN 0.494 nan 8.280 nan 0.000 0.614 69 T N 0.400 115.034 114.554 0.134 0.000 3.012 69 T HA 0.397 4.749 4.350 0.003 0.000 0.330 69 T C -1.860 172.922 174.700 0.136 0.000 1.321 69 T CA -0.657 61.448 62.100 0.007 0.000 1.067 69 T CB 0.645 69.501 68.868 -0.021 0.000 1.235 69 T HN 0.872 nan 8.240 nan 0.000 0.479 70 c N 2.912 121.568 118.600 0.094 0.000 2.319 70 c HA 0.626 5.198 4.570 0.003 0.000 0.323 70 c C 0.669 174.785 174.090 0.043 0.000 1.277 70 c CA -0.616 55.767 56.329 0.090 0.000 1.517 70 c CB 0.671 43.247 42.510 0.109 0.000 2.206 70 c HN 0.901 nan 8.230 nan 0.000 0.486 71 T N 3.025 117.600 114.554 0.033 0.000 3.016 71 T HA 0.177 4.529 4.350 0.003 0.000 0.335 71 T C 0.419 175.137 174.700 0.029 0.000 1.176 71 T CA -0.202 61.914 62.100 0.027 0.000 0.987 71 T CB -0.329 68.552 68.868 0.022 0.000 1.073 71 T HN 0.811 nan 8.240 nan 0.000 0.547 72 c N 3.110 121.735 118.600 0.041 0.000 2.692 72 c HA 0.175 4.747 4.570 0.003 0.000 0.409 72 c C 1.472 175.616 174.090 0.090 0.000 1.284 72 c CA -0.785 55.584 56.329 0.066 0.000 1.909 72 c CB -0.676 41.896 42.510 0.104 0.000 2.713 72 c HN 0.792 nan 8.230 nan 0.000 0.649 73 L N 1.585 122.890 121.223 0.137 0.000 2.505 73 L HA 0.250 4.591 4.340 0.003 0.000 0.226 73 L C 0.864 177.866 176.870 0.220 0.000 1.211 73 L CA -0.103 54.842 54.840 0.175 0.000 0.828 73 L CB 0.188 42.373 42.059 0.210 0.000 1.331 73 L HN 0.597 nan 8.230 nan 0.000 0.513 74 E N 0.354 120.659 120.200 0.176 0.000 2.166 74 E HA 0.227 4.578 4.350 0.003 0.000 0.279 74 E C 0.315 176.928 176.600 0.021 0.000 1.095 74 E CA 0.842 57.298 56.400 0.093 0.000 0.888 74 E CB 0.347 30.084 29.700 0.061 0.000 1.041 74 E HN 0.766 nan 8.360 nan 0.000 0.414 75 G N 4.083 112.848 108.800 -0.058 0.000 2.163 75 G HA2 -0.232 3.730 3.960 0.003 0.000 0.213 75 G HA3 -0.232 3.730 3.960 0.003 0.000 0.213 75 G C -0.267 174.334 174.900 -0.498 0.000 0.991 75 G CA -0.200 44.746 45.100 -0.256 0.000 0.653 75 G HN 0.396 nan 8.290 nan 0.000 0.518 76 F N 0.985 120.936 119.950 0.002 0.000 2.563 76 F HA 0.726 5.255 4.527 0.003 0.000 0.316 76 F C 0.350 176.128 175.800 -0.036 0.000 1.076 76 F CA -0.350 57.612 58.000 -0.063 0.000 0.921 76 F CB 1.926 40.862 39.000 -0.108 0.000 1.209 76 F HN 0.393 nan 8.300 nan 0.000 0.462 77 E N 0.433 120.716 120.200 0.140 0.000 2.421 77 E HA 0.771 5.123 4.350 0.003 0.000 0.265 77 E C -0.552 176.083 176.600 0.059 0.000 0.990 77 E CA -1.276 55.172 56.400 0.080 0.000 0.874 77 E CB 1.938 31.668 29.700 0.050 0.000 1.646 77 E HN 1.034 nan 8.360 nan 0.000 0.451 78 G N 0.529 109.352 108.800 0.039 0.000 2.690 78 G HA2 -0.258 3.703 3.960 0.003 0.000 0.686 78 G HA3 -0.258 3.703 3.960 0.003 0.000 0.686 78 G C 0.229 175.144 174.900 0.026 0.000 1.277 78 G CA 0.071 45.188 45.100 0.028 0.000 0.799 78 G HN 0.715 nan 8.290 nan 0.000 0.613 79 K N -0.053 120.358 120.400 0.018 0.000 2.097 79 K HA -0.222 4.100 4.320 0.003 0.000 0.214 79 K C 1.469 178.111 176.600 0.071 0.000 1.052 79 K CA 2.293 58.589 56.287 0.015 0.000 0.932 79 K CB -0.130 32.376 32.500 0.009 0.000 0.716 79 K HN 0.450 nan 8.250 nan 0.000 0.455 80 N N -0.833 117.913 118.700 0.077 0.000 2.282 80 N HA 0.116 4.857 4.740 0.003 0.000 0.240 80 N C -0.862 174.654 175.510 0.009 0.000 1.182 80 N CA 0.260 53.358 53.050 0.079 0.000 0.874 80 N CB 0.250 38.780 38.487 0.071 0.000 1.126 80 N HN 0.201 nan 8.380 nan 0.000 0.516 81 c N 2.019 120.629 118.600 0.016 0.000 4.300 81 c HA -0.098 4.474 4.570 0.003 0.000 0.304 81 c C 1.509 175.571 174.090 -0.047 0.000 1.367 81 c CA 0.615 56.947 56.329 0.005 0.000 2.032 81 c CB -1.915 40.564 42.510 -0.051 0.000 1.285 81 c HN 0.567 nan 8.230 nan 0.000 0.737 82 E N -0.500 119.687 120.200 -0.020 0.000 2.498 82 E HA 0.269 4.620 4.350 0.003 0.000 0.203 82 E C 0.190 176.767 176.600 -0.038 0.000 1.013 82 E CA 0.221 56.592 56.400 -0.049 0.000 0.927 82 E CB 0.212 29.897 29.700 -0.026 0.000 1.012 82 E HN 0.807 nan 8.360 nan 0.000 0.482 83 L N 0.477 121.700 121.223 -0.000 0.000 2.322 83 L HA 0.517 4.859 4.340 0.003 0.000 0.269 83 L C -0.432 176.416 176.870 -0.037 0.000 1.012 83 L CA -1.227 53.618 54.840 0.009 0.000 0.815 83 L CB 1.025 43.113 42.059 0.049 0.000 1.295 83 L HN -0.189 nan 8.230 nan 0.000 0.438 84 F N -0.548 119.429 119.950 0.044 0.000 2.404 84 F HA 0.256 4.785 4.527 0.003 0.000 0.339 84 F C 1.409 177.164 175.800 -0.074 0.000 1.105 84 F CA -0.396 57.557 58.000 -0.077 0.000 1.087 84 F CB 1.852 40.803 39.000 -0.082 0.000 1.143 84 F HN 0.570 nan 8.300 nan 0.000 0.491 85 T N -1.161 113.439 114.554 0.076 0.000 3.057 85 T HA 0.123 4.475 4.350 0.003 0.000 0.254 85 T C 0.956 175.668 174.700 0.020 0.000 1.094 85 T CA 0.024 62.144 62.100 0.032 0.000 1.088 85 T CB -0.077 68.788 68.868 -0.005 0.000 0.934 85 T HN 0.264 nan 8.240 nan 0.000 0.497 86 R N 2.920 123.431 120.500 0.018 0.000 2.234 86 R HA 0.373 4.715 4.340 0.003 0.000 0.324 86 R C -0.216 176.052 176.300 -0.052 0.000 1.054 86 R CA -0.313 55.764 56.100 -0.037 0.000 0.912 86 R CB 0.437 30.687 30.300 -0.083 0.000 1.030 86 R HN 0.438 nan 8.270 nan 0.000 0.455 87 K N 4.771 125.142 120.400 -0.048 0.000 2.427 87 K HA 0.324 4.646 4.320 0.003 0.000 0.252 87 K C -1.074 175.492 176.600 -0.057 0.000 0.931 87 K CA -0.714 55.543 56.287 -0.050 0.000 0.793 87 K CB 1.629 34.118 32.500 -0.017 0.000 1.211 87 K HN 0.322 nan 8.250 nan 0.000 0.426 88 L N 1.014 122.199 121.223 -0.063 0.000 2.479 88 L HA 0.215 4.557 4.340 0.003 0.000 0.249 88 L C 1.562 178.411 176.870 -0.034 0.000 1.178 88 L CA -1.034 53.773 54.840 -0.054 0.000 0.811 88 L CB 0.434 42.459 42.059 -0.057 0.000 1.187 88 L HN 0.815 nan 8.230 nan 0.000 0.480 89 c N -0.635 117.950 118.600 -0.025 0.000 2.397 89 c HA -0.180 4.392 4.570 0.003 0.000 0.286 89 c C 3.040 177.127 174.090 -0.004 0.000 1.308 89 c CA 1.217 57.540 56.329 -0.009 0.000 1.805 89 c CB -1.395 41.120 42.510 0.009 0.000 1.952 89 c HN 1.028 nan 8.230 nan 0.000 0.518 90 S N -0.061 115.633 115.700 -0.009 0.000 2.402 90 S HA -0.100 4.372 4.470 0.003 0.000 0.229 90 S C 0.499 175.096 174.600 -0.004 0.000 1.021 90 S CA 0.790 58.987 58.200 -0.006 0.000 0.974 90 S CB -0.314 62.880 63.200 -0.011 0.000 0.800 90 S HN 0.516 nan 8.310 nan 0.000 0.484 91 L N 2.285 123.503 121.223 -0.008 0.000 2.280 91 L HA 0.450 4.792 4.340 0.003 0.000 0.287 91 L C -0.698 176.170 176.870 -0.004 0.000 1.023 91 L CA 0.366 55.205 54.840 -0.003 0.000 0.819 91 L CB 0.610 42.668 42.059 -0.002 0.000 1.212 91 L HN 0.134 nan 8.230 nan 0.000 0.420 92 D N 3.314 123.713 120.400 -0.001 0.000 2.911 92 D HA -0.273 4.368 4.640 0.003 0.000 0.227 92 D C 0.489 176.785 176.300 -0.008 0.000 1.164 92 D CA 1.275 55.273 54.000 -0.004 0.000 0.782 92 D CB -0.914 39.884 40.800 -0.003 0.000 1.094 92 D HN 0.944 nan 8.370 nan 0.000 0.425 93 N N -0.979 117.718 118.700 -0.005 0.000 2.741 93 N HA -0.237 4.504 4.740 0.003 0.000 0.251 93 N C 0.897 176.400 175.510 -0.013 0.000 1.112 93 N CA 2.312 55.360 53.050 -0.004 0.000 0.750 93 N CB -1.256 37.228 38.487 -0.006 0.000 1.119 93 N HN 0.876 nan 8.380 nan 0.000 0.561 94 G N -0.424 108.365 108.800 -0.018 0.000 2.168 94 G HA2 -0.322 3.639 3.960 0.003 0.000 0.257 94 G HA3 -0.322 3.639 3.960 0.003 0.000 0.257 94 G C 0.345 175.228 174.900 -0.029 0.000 0.997 94 G CA 0.671 45.754 45.100 -0.028 0.000 0.708 94 G HN 0.704 nan 8.290 nan 0.000 0.520 95 D N -2.744 117.641 120.400 -0.024 0.000 3.006 95 D HA -0.196 4.446 4.640 0.003 0.000 0.205 95 D C 0.972 177.251 176.300 -0.035 0.000 1.075 95 D CA 1.279 55.264 54.000 -0.026 0.000 1.000 95 D CB -2.071 38.715 40.800 -0.023 0.000 1.097 95 D HN 0.789 nan 8.370 nan 0.000 0.426 96 c N 1.042 119.619 118.600 -0.039 0.000 2.652 96 c HA 0.133 4.704 4.570 0.003 0.000 0.412 96 c C 2.018 176.065 174.090 -0.071 0.000 1.294 96 c CA -0.463 55.834 56.329 -0.053 0.000 2.127 96 c CB 0.769 43.252 42.510 -0.046 0.000 2.691 96 c HN 0.164 nan 8.230 nan 0.000 0.615 97 D N -0.385 119.955 120.400 -0.101 0.000 2.194 97 D HA -0.003 4.639 4.640 0.003 0.000 0.204 97 D C 1.561 177.744 176.300 -0.195 0.000 0.964 97 D CA 1.328 55.251 54.000 -0.128 0.000 0.846 97 D CB 0.304 41.025 40.800 -0.132 0.000 0.962 97 D HN 0.690 nan 8.370 nan 0.000 0.490 98 Q N -1.440 118.200 119.800 -0.267 0.000 3.016 98 Q HA 0.255 4.596 4.340 0.003 0.000 0.209 98 Q C -0.540 175.308 176.000 -0.254 0.000 1.139 98 Q CA -0.676 54.869 55.803 -0.430 0.000 0.342 98 Q CB 0.493 28.705 28.738 -0.876 0.000 5.522 98 Q HN -0.048 nan 8.270 nan 0.000 0.305 99 F N 0.786 120.712 119.950 -0.040 0.000 2.471 99 F HA 0.304 4.831 4.527 0.000 0.000 0.353 99 F C 0.232 176.044 175.800 0.019 0.000 1.113 99 F CA -1.082 56.920 58.000 0.002 0.000 1.262 99 F CB 0.423 39.439 39.000 0.026 0.000 1.146 99 F HN 0.217 nan 8.300 nan 0.000 0.578 100 c N 5.257 123.993 118.600 0.228 0.000 2.712 100 c HA 0.779 5.350 4.570 0.003 0.000 0.308 100 c C -1.038 173.152 174.090 0.167 0.000 1.201 100 c CA -0.144 56.251 56.329 0.111 0.000 1.554 100 c CB 0.865 43.402 42.510 0.046 0.000 2.117 100 c HN 1.033 nan 8.230 nan 0.000 0.480 101 H N 1.959 121.049 119.070 0.033 0.000 3.094 101 H HA 0.503 5.061 4.556 0.003 0.000 0.346 101 H C -1.698 173.632 175.328 0.004 0.000 1.238 101 H CA -0.501 55.556 56.048 0.014 0.000 1.209 101 H CB 1.086 30.855 29.762 0.012 0.000 1.911 101 H HN 0.627 nan 8.280 nan 0.000 0.540 102 E N 0.996 121.248 120.200 0.087 0.000 2.242 102 E HA 0.339 4.691 4.350 0.003 0.000 0.275 102 E C -0.759 175.897 176.600 0.092 0.000 1.002 102 E CA -0.533 55.877 56.400 0.017 0.000 0.841 102 E CB 1.749 31.455 29.700 0.009 0.000 1.109 102 E HN 0.506 nan 8.360 nan 0.000 0.394 103 E N 2.438 122.657 120.200 0.032 0.000 2.642 103 E HA 0.080 4.431 4.350 0.003 0.000 0.284 103 E C -1.157 175.452 176.600 0.015 0.000 1.039 103 E CA -0.248 56.185 56.400 0.056 0.000 0.777 103 E CB 0.780 30.531 29.700 0.085 0.000 1.473 103 E HN 0.387 nan 8.360 nan 0.000 0.388 104 Q N 1.932 121.738 119.800 0.011 0.000 2.477 104 Q HA -0.207 4.135 4.340 0.003 0.000 0.279 104 Q C -0.396 175.595 176.000 -0.015 0.000 1.144 104 Q CA 0.645 56.447 55.803 -0.002 0.000 0.898 104 Q CB -1.924 26.813 28.738 -0.001 0.000 1.244 104 Q HN 0.998 nan 8.270 nan 0.000 0.485 105 N N -1.375 117.314 118.700 -0.019 0.000 2.829 105 N HA -0.174 4.567 4.740 0.003 0.000 0.250 105 N C -0.487 174.994 175.510 -0.048 0.000 1.090 105 N CA 1.086 54.114 53.050 -0.037 0.000 0.781 105 N CB -0.819 37.643 38.487 -0.042 0.000 1.124 105 N HN 0.507 nan 8.380 nan 0.000 0.559 106 S N -0.121 115.554 115.700 -0.043 0.000 2.557 106 S HA 0.518 4.990 4.470 0.003 0.000 0.291 106 S C -0.126 174.429 174.600 -0.076 0.000 1.116 106 S CA -0.589 57.577 58.200 -0.057 0.000 0.992 106 S CB 2.342 65.513 63.200 -0.047 0.000 1.028 106 S HN 0.067 nan 8.310 nan 0.000 0.484 107 V N 4.098 123.958 119.914 -0.089 0.000 2.655 107 V HA 0.349 4.471 4.120 0.003 0.000 0.300 107 V C -0.238 175.750 176.094 -0.177 0.000 1.044 107 V CA -0.005 62.221 62.300 -0.123 0.000 1.095 107 V CB 1.183 32.951 31.823 -0.091 0.000 0.952 107 V HN 0.755 nan 8.190 nan 0.000 0.485 108 V N 4.643 124.360 119.914 -0.329 0.000 2.524 108 V HA 0.325 4.447 4.120 0.003 0.000 0.297 108 V C -0.098 175.765 176.094 -0.386 0.000 1.035 108 V CA -0.613 61.447 62.300 -0.400 0.000 0.867 108 V CB 1.557 33.018 31.823 -0.604 0.000 1.004 108 V HN 1.007 nan 8.190 nan 0.000 0.426 109 c N 3.394 121.902 118.600 -0.153 0.000 2.422 109 c HA 0.917 5.489 4.570 0.003 0.000 0.364 109 c C 0.752 174.865 174.090 0.037 0.000 1.251 109 c CA -0.297 56.002 56.329 -0.049 0.000 2.441 109 c CB 1.087 43.570 42.510 -0.045 0.000 2.393 109 c HN 1.016 nan 8.230 nan 0.000 0.606 110 S N -0.716 115.042 115.700 0.097 0.000 2.615 110 S HA 0.751 5.222 4.470 0.003 0.000 0.269 110 S C -1.334 173.283 174.600 0.028 0.000 1.161 110 S CA -0.716 57.578 58.200 0.157 0.000 0.817 110 S CB 0.665 64.061 63.200 0.328 0.000 1.131 110 S HN 0.857 nan 8.310 nan 0.000 0.467 111 c N 0.880 119.498 118.600 0.029 0.000 2.889 111 c HA 0.961 5.532 4.570 0.003 0.000 0.307 111 c C 0.860 174.960 174.090 0.016 0.000 1.251 111 c CA -0.758 55.432 56.329 -0.231 0.000 1.593 111 c CB 1.069 43.502 42.510 -0.128 0.000 2.104 111 c HN 1.205 nan 8.230 nan 0.000 0.476 112 A N 1.228 123.955 122.820 -0.155 0.000 2.386 112 A HA 0.492 4.813 4.320 0.003 0.000 0.248 112 A C 0.408 178.161 177.584 0.283 0.000 1.082 112 A CA -0.025 52.160 52.037 0.246 0.000 0.789 112 A CB 0.142 19.231 19.000 0.148 0.000 1.025 112 A HN 0.905 nan 8.150 nan 0.000 0.490 113 R N -0.257 120.393 120.500 0.250 0.000 2.740 113 R HA 0.256 4.598 4.340 0.003 0.000 0.263 113 R C 1.402 177.835 176.300 0.222 0.000 0.997 113 R CA 1.748 57.964 56.100 0.193 0.000 1.108 113 R CB 0.016 30.395 30.300 0.132 0.000 0.969 113 R HN 1.666 nan 8.270 nan 0.000 0.431 114 G N 0.779 109.651 108.800 0.120 0.000 2.176 114 G HA2 -0.282 3.679 3.960 0.003 0.000 0.253 114 G HA3 -0.282 3.679 3.960 0.003 0.000 0.253 114 G C -0.751 174.042 174.900 -0.178 0.000 0.979 114 G CA -0.028 45.062 45.100 -0.018 0.000 0.641 114 G HN 0.536 nan 8.290 nan 0.000 0.530 115 Y N 0.241 120.545 120.300 0.007 0.000 2.545 115 Y HA 0.646 5.195 4.550 -0.001 0.000 0.348 115 Y C 0.422 176.320 175.900 -0.004 0.000 1.002 115 Y CA -0.178 57.916 58.100 -0.011 0.000 1.039 115 Y CB 2.324 40.761 38.460 -0.037 0.000 1.271 115 Y HN 0.198 nan 8.280 nan 0.000 0.467 116 T N 1.675 116.320 114.554 0.152 0.000 2.841 116 T HA 0.441 4.792 4.350 0.003 0.000 0.283 116 T C -1.071 173.675 174.700 0.077 0.000 1.000 116 T CA -0.765 61.387 62.100 0.087 0.000 0.977 116 T CB 1.701 70.596 68.868 0.045 0.000 0.979 116 T HN 0.435 nan 8.240 nan 0.000 0.446 117 L N 3.257 124.512 121.223 0.053 0.000 2.410 117 L HA 0.583 4.924 4.340 0.003 0.000 0.273 117 L C 0.714 177.596 176.870 0.021 0.000 1.152 117 L CA -0.043 54.814 54.840 0.029 0.000 0.855 117 L CB -0.385 41.687 42.059 0.022 0.000 1.129 117 L HN 0.956 nan 8.230 nan 0.000 0.463 118 A N 3.577 126.404 122.820 0.012 0.000 2.492 118 A HA 0.116 4.437 4.320 0.003 0.000 0.236 118 A C 1.026 178.612 177.584 0.003 0.000 1.078 118 A CA 0.300 52.342 52.037 0.008 0.000 0.773 118 A CB -0.065 18.936 19.000 0.002 0.000 1.023 118 A HN 0.908 nan 8.150 nan 0.000 0.504 119 D N 0.905 121.307 120.400 0.003 0.000 2.263 119 D HA -0.213 4.429 4.640 0.003 0.000 0.208 119 D C 0.887 177.185 176.300 -0.003 0.000 0.971 119 D CA 1.464 55.464 54.000 0.001 0.000 0.867 119 D CB -0.535 40.265 40.800 0.001 0.000 0.929 119 D HN 0.654 nan 8.370 nan 0.000 0.492 120 N N 0.156 118.853 118.700 -0.005 0.000 2.550 120 N HA 0.001 4.742 4.740 0.003 0.000 0.186 120 N C 1.672 177.174 175.510 -0.013 0.000 1.110 120 N CA 1.039 54.084 53.050 -0.009 0.000 0.912 120 N CB -0.461 38.020 38.487 -0.009 0.000 0.968 120 N HN 0.363 nan 8.380 nan 0.000 0.448 121 G N -0.443 108.349 108.800 -0.012 0.000 2.159 121 G HA2 -0.308 3.654 3.960 0.003 0.000 0.256 121 G HA3 -0.308 3.654 3.960 0.003 0.000 0.256 121 G C 0.813 175.697 174.900 -0.026 0.000 0.977 121 G CA 0.781 45.870 45.100 -0.018 0.000 0.652 121 G HN 0.479 nan 8.290 nan 0.000 0.531 122 K N -0.495 119.889 120.400 -0.025 0.000 2.418 122 K HA 0.542 4.863 4.320 0.003 0.000 0.208 122 K C 1.459 178.035 176.600 -0.040 0.000 1.261 122 K CA 0.542 56.808 56.287 -0.035 0.000 0.874 122 K CB -0.166 32.315 32.500 -0.031 0.000 1.451 122 K HN 0.750 nan 8.250 nan 0.000 0.466 123 A N 1.840 124.642 122.820 -0.029 0.000 2.425 123 A HA 0.246 4.568 4.320 0.003 0.000 0.242 123 A C -0.012 177.559 177.584 -0.022 0.000 1.077 123 A CA -0.010 52.010 52.037 -0.029 0.000 0.781 123 A CB 0.028 19.021 19.000 -0.012 0.000 1.020 123 A HN 0.451 nan 8.150 nan 0.000 0.494 124 c N 1.621 120.207 118.600 -0.023 0.000 2.322 124 c HA 0.612 5.183 4.570 0.003 0.000 0.324 124 c C -0.043 174.136 174.090 0.149 0.000 1.284 124 c CA -0.262 56.083 56.329 0.026 0.000 1.606 124 c CB -0.335 42.093 42.510 -0.137 0.000 2.251 124 c HN 0.663 nan 8.230 nan 0.000 0.502 125 I N 6.127 126.802 120.570 0.175 0.000 2.362 125 I HA 0.322 4.494 4.170 0.003 0.000 0.289 125 I C -2.051 174.102 176.117 0.061 0.000 0.994 125 I CA -1.764 59.607 61.300 0.118 0.000 1.158 125 I CB 1.724 39.749 38.000 0.041 0.000 1.315 125 I HN 0.430 nan 8.210 nan 0.000 0.451 126 P HA 0.093 nan 4.420 nan 0.000 0.271 126 P C 0.185 177.337 177.300 -0.246 0.000 1.233 126 P CA -0.040 62.791 63.100 -0.448 0.000 0.764 126 P CB 1.088 32.538 31.700 -0.417 0.000 0.825 127 T N 2.015 116.429 114.554 -0.233 0.000 2.706 127 T HA 0.031 4.383 4.350 0.003 0.000 0.255 127 T C 1.277 175.901 174.700 -0.127 0.000 1.048 127 T CA 1.406 63.428 62.100 -0.130 0.000 1.153 127 T CB -0.557 68.259 68.868 -0.086 0.000 0.865 127 T HN 0.542 nan 8.240 nan 0.000 0.414 128 G N 1.537 110.253 108.800 -0.139 0.000 2.621 128 G HA2 0.355 4.316 3.960 0.003 0.000 0.271 128 G HA3 0.355 4.316 3.960 0.003 0.000 0.271 128 G C -1.166 173.652 174.900 -0.136 0.000 1.236 128 G CA -0.873 44.163 45.100 -0.105 0.000 0.958 128 G HN 0.148 nan 8.290 nan 0.000 0.512 129 P HA -0.100 nan 4.420 nan 0.000 0.214 129 P C -0.215 176.860 177.300 -0.375 0.000 1.163 129 P CA 1.317 64.280 63.100 -0.229 0.000 0.883 129 P CB 0.114 31.724 31.700 -0.151 0.000 0.788 130 Y N 1.291 121.556 120.300 -0.058 0.000 2.915 130 Y HA 0.334 4.887 4.550 0.005 0.000 0.350 130 Y C -1.689 174.173 175.900 -0.063 0.000 1.061 130 Y CA -2.627 55.445 58.100 -0.047 0.000 1.179 130 Y CB -0.179 38.267 38.460 -0.023 0.000 1.180 130 Y HN 0.070 nan 8.280 nan 0.000 0.605 131 P HA 0.037 nan 4.420 nan 0.000 0.269 131 P C 0.245 177.598 177.300 0.088 0.000 1.217 131 P CA -0.272 62.756 63.100 -0.120 0.000 0.783 131 P CB 0.786 32.228 31.700 -0.430 0.000 0.898 132 C N -1.332 118.072 119.300 0.172 0.000 2.649 132 C HA 0.599 5.061 4.460 0.003 0.000 0.377 132 C C 1.828 176.949 174.990 0.219 0.000 1.321 132 C CA 0.433 59.571 59.018 0.199 0.000 2.368 132 C CB -0.733 27.126 27.740 0.198 0.000 2.597 132 C HN 1.001 nan 8.230 nan 0.000 0.678 133 G N 0.700 109.583 108.800 0.139 0.000 2.205 133 G HA2 -0.217 3.745 3.960 0.003 0.000 0.269 133 G HA3 -0.217 3.745 3.960 0.003 0.000 0.269 133 G C 0.036 174.993 174.900 0.095 0.000 0.977 133 G CA 0.824 45.985 45.100 0.100 0.000 0.652 133 G HN 0.884 nan 8.290 nan 0.000 0.539 134 K N 1.118 121.591 120.400 0.123 0.000 2.159 134 K HA 0.361 4.683 4.320 0.003 0.000 0.266 134 K C 0.833 177.490 176.600 0.095 0.000 0.975 134 K CA -0.513 55.837 56.287 0.105 0.000 0.865 134 K CB 1.166 33.739 32.500 0.121 0.000 1.087 134 K HN 0.524 nan 8.250 nan 0.000 0.446 135 Q N 0.788 120.632 119.800 0.073 0.000 2.417 135 Q HA 0.104 4.446 4.340 0.003 0.000 0.241 135 Q C 0.287 176.343 176.000 0.093 0.000 1.008 135 Q CA 0.009 55.852 55.803 0.067 0.000 0.901 135 Q CB 0.103 28.869 28.738 0.047 0.000 1.259 135 Q HN 0.622 nan 8.270 nan 0.000 0.489 136 T N -0.881 113.731 114.554 0.097 0.000 2.837 136 T HA 0.543 4.895 4.350 0.003 0.000 0.285 136 T C -0.241 174.526 174.700 0.112 0.000 0.984 136 T CA -0.896 61.295 62.100 0.151 0.000 1.049 136 T CB 0.584 69.542 68.868 0.150 0.000 0.947 136 T HN 0.234 nan 8.240 nan 0.000 0.472 137 L N 1.990 123.284 121.223 0.119 0.000 2.332 137 L HA 0.708 5.050 4.340 0.003 0.000 0.269 137 L C 0.592 177.509 176.870 0.078 0.000 1.016 137 L CA -0.526 54.357 54.840 0.071 0.000 0.809 137 L CB 0.683 42.765 42.059 0.038 0.000 1.280 137 L HN 1.155 nan 8.230 nan 0.000 0.447 138 E N 0.000 120.230 120.200 0.049 0.000 2.725 138 E HA 0.000 4.352 4.350 0.003 0.000 0.291 138 E CA 0.000 56.427 56.400 0.044 0.000 0.976 138 E CB 0.000 29.727 29.700 0.046 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440