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 1xka_1_L DATA FIRST_RESID 49 DATA SEQUENCE QcETSPcQNQ GKcKXGLGEY TcTcLEGFEG KNcELFTRKL cSLDNGDcDQ DATA SEQUENCE FcHEEQNSVV cScARGYTLA DNGKAcIPTG PYPCGKQTLE R 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 49 Q HA 0.000 nan 4.340 nan 0.000 0.214 49 Q C 0.000 175.912 176.000 -0.147 0.000 1.003 49 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 49 Q CB 0.000 28.812 28.738 0.124 0.000 1.108 50 c N 1.297 119.838 118.600 -0.099 0.000 2.500 50 c HA 0.010 4.581 4.570 0.001 0.000 0.273 50 c C 2.152 176.159 174.090 -0.138 0.000 1.428 50 c CA 1.079 57.316 56.329 -0.154 0.000 1.766 50 c CB -0.523 41.956 42.510 -0.052 0.000 1.817 50 c HN 0.604 nan 8.230 nan 0.000 0.543 51 E N 1.281 121.422 120.200 -0.099 0.000 2.033 51 E HA -0.296 4.055 4.350 0.001 0.000 0.199 51 E C 2.073 178.613 176.600 -0.100 0.000 1.011 51 E CA 2.192 58.544 56.400 -0.079 0.000 0.815 51 E CB -0.247 29.419 29.700 -0.057 0.000 0.755 51 E HN 0.651 nan 8.360 nan 0.000 0.451 52 T N -1.388 113.091 114.554 -0.126 0.000 3.052 52 T HA -0.109 4.241 4.350 0.001 0.000 0.270 52 T C 0.748 175.358 174.700 -0.151 0.000 1.147 52 T CA 1.033 63.056 62.100 -0.129 0.000 1.089 52 T CB -0.500 68.282 68.868 -0.142 0.000 0.875 52 T HN 0.160 nan 8.240 nan 0.000 0.541 53 S N 1.987 117.582 115.700 -0.175 0.000 3.667 53 S HA -0.057 4.414 4.470 0.001 0.000 0.405 53 S C -1.282 173.195 174.600 -0.205 0.000 0.913 53 S CA 0.416 58.517 58.200 -0.166 0.000 1.288 53 S CB -0.644 62.490 63.200 -0.110 0.000 0.905 53 S HN 0.655 nan 8.310 nan 0.000 0.550 54 P HA 0.113 nan 4.420 nan 0.000 0.233 54 P C 0.087 177.298 177.300 -0.149 0.000 1.167 54 P CA 0.270 63.163 63.100 -0.345 0.000 0.770 54 P CB -0.225 30.949 31.700 -0.877 0.000 0.837 55 c N 2.650 121.183 118.600 -0.112 0.000 2.394 55 c HA 0.319 4.890 4.570 0.001 0.000 0.362 55 c C 0.719 174.740 174.090 -0.115 0.000 1.268 55 c CA -0.692 55.609 56.329 -0.047 0.000 1.828 55 c CB -0.267 42.236 42.510 -0.012 0.000 2.442 55 c HN 0.272 nan 8.230 nan 0.000 0.549 56 Q N 1.829 121.535 119.800 -0.157 0.000 2.227 56 Q HA 0.276 4.617 4.340 0.001 0.000 0.245 56 Q C 0.063 175.816 176.000 -0.412 0.000 0.926 56 Q CA -0.216 55.441 55.803 -0.243 0.000 0.895 56 Q CB 0.514 29.107 28.738 -0.241 0.000 1.230 56 Q HN 0.841 nan 8.270 nan 0.000 0.450 57 N N 1.110 119.559 118.700 -0.419 0.000 2.783 57 N HA -0.193 4.547 4.740 0.001 0.000 0.247 57 N C -1.216 174.109 175.510 -0.307 0.000 1.089 57 N CA 0.626 53.359 53.050 -0.528 0.000 0.690 57 N CB -1.014 36.576 38.487 -1.494 0.000 0.991 57 N HN 0.584 nan 8.380 nan 0.000 0.552 58 Q N -2.949 116.745 119.800 -0.176 0.000 2.470 58 Q HA -0.130 4.211 4.340 0.001 0.000 0.294 58 Q C 0.682 176.635 176.000 -0.078 0.000 1.356 58 Q CA 1.240 56.988 55.803 -0.092 0.000 0.805 58 Q CB -1.728 26.984 28.738 -0.043 0.000 1.157 58 Q HN 0.717 nan 8.270 nan 0.000 0.431 59 G N 0.418 109.159 108.800 -0.099 0.000 2.539 59 G HA2 0.401 4.362 3.960 0.001 0.000 0.258 59 G HA3 0.401 4.362 3.960 0.001 0.000 0.258 59 G C -0.199 174.691 174.900 -0.016 0.000 1.202 59 G CA -0.773 44.294 45.100 -0.054 0.000 0.851 59 G HN -0.011 nan 8.290 nan 0.000 0.556 60 K N 0.836 121.240 120.400 0.008 0.000 2.171 60 K HA 0.130 4.451 4.320 0.001 0.000 0.274 60 K C -0.210 176.411 176.600 0.036 0.000 1.110 60 K CA -0.394 55.903 56.287 0.018 0.000 0.952 60 K CB 0.438 32.950 32.500 0.021 0.000 1.309 60 K HN 0.340 nan 8.250 nan 0.000 0.414 61 c N 3.534 122.155 118.600 0.036 0.000 2.499 61 c HA 0.293 4.864 4.570 0.001 0.000 0.386 61 c C 0.682 174.811 174.090 0.065 0.000 1.293 61 c CA -0.245 56.128 56.329 0.073 0.000 1.884 61 c CB -0.606 41.921 42.510 0.029 0.000 2.509 61 c HN 0.787 nan 8.230 nan 0.000 0.566 65 L N -0.084 121.155 121.223 0.026 0.000 2.615 65 L HA 0.506 4.846 4.340 0.001 0.000 0.206 65 L C 2.507 179.398 176.870 0.034 0.000 1.581 65 L CA 0.320 55.174 54.840 0.023 0.000 3.015 65 L CB -0.225 41.841 42.059 0.013 0.000 2.814 65 L HN 0.540 nan 8.230 nan 0.000 0.914 66 G N 0.094 108.910 108.800 0.027 0.000 2.916 66 G HA2 0.000 3.961 3.960 0.001 0.000 0.205 66 G HA3 0.000 3.961 3.960 0.001 0.000 0.205 66 G C 0.202 175.134 174.900 0.052 0.000 1.163 66 G CA 0.260 45.380 45.100 0.034 0.000 0.821 66 G HN 0.612 nan 8.290 nan 0.000 0.515 67 E N -1.174 119.060 120.200 0.056 0.000 2.445 67 E HA 0.704 5.054 4.350 0.001 0.000 0.273 67 E C -1.096 175.581 176.600 0.129 0.000 0.961 67 E CA -1.382 55.053 56.400 0.057 0.000 0.807 67 E CB 1.418 31.095 29.700 -0.038 0.000 1.362 67 E HN 0.208 nan 8.360 nan 0.000 0.453 68 Y N -1.880 118.413 120.300 -0.012 0.000 2.655 68 Y HA 0.767 5.318 4.550 0.001 0.000 0.336 68 Y C -1.323 174.569 175.900 -0.013 0.000 1.154 68 Y CA -0.954 57.138 58.100 -0.013 0.000 1.055 68 Y CB 1.941 40.391 38.460 -0.016 0.000 1.295 68 Y HN 0.511 nan 8.280 nan 0.000 0.465 69 T N 1.534 116.084 114.554 -0.006 0.000 2.916 69 T HA 0.497 4.848 4.350 0.001 0.000 0.298 69 T C -1.503 173.238 174.700 0.068 0.000 1.031 69 T CA -0.467 61.575 62.100 -0.097 0.000 0.993 69 T CB 1.088 69.920 68.868 -0.060 0.000 1.045 69 T HN 0.852 nan 8.240 nan 0.000 0.454 70 c N 2.505 121.126 118.600 0.034 0.000 2.303 70 c HA 0.671 5.242 4.570 0.001 0.000 0.326 70 c C 0.819 174.928 174.090 0.032 0.000 1.285 70 c CA -0.561 55.814 56.329 0.077 0.000 1.675 70 c CB 0.571 43.142 42.510 0.102 0.000 2.289 70 c HN 0.867 nan 8.230 nan 0.000 0.512 71 T N 3.074 117.648 114.554 0.033 0.000 2.801 71 T HA 0.227 4.578 4.350 0.001 0.000 0.306 71 T C 0.086 174.808 174.700 0.036 0.000 1.020 71 T CA -0.118 61.999 62.100 0.028 0.000 0.948 71 T CB -0.050 68.833 68.868 0.025 0.000 0.962 71 T HN 0.809 nan 8.240 nan 0.000 0.465 72 c N 5.610 124.239 118.600 0.048 0.000 2.648 72 c HA 0.274 4.845 4.570 0.001 0.000 0.419 72 c C 1.740 175.891 174.090 0.102 0.000 1.352 72 c CA -0.818 55.560 56.329 0.081 0.000 1.816 72 c CB -1.105 41.474 42.510 0.114 0.000 2.598 72 c HN 0.800 nan 8.230 nan 0.000 0.598 73 L N 1.664 122.969 121.223 0.136 0.000 2.584 73 L HA 0.180 4.521 4.340 0.001 0.000 0.153 73 L C 0.776 177.745 176.870 0.165 0.000 1.336 73 L CA 0.099 55.025 54.840 0.144 0.000 2.295 73 L CB -0.284 41.871 42.059 0.161 0.000 2.581 73 L HN 0.470 nan 8.230 nan 0.000 0.640 74 E N 0.295 120.596 120.200 0.168 0.000 2.115 74 E HA 0.346 4.697 4.350 0.001 0.000 0.282 74 E C 0.082 176.703 176.600 0.035 0.000 0.987 74 E CA 0.256 56.713 56.400 0.094 0.000 0.797 74 E CB 0.668 30.406 29.700 0.062 0.000 1.086 74 E HN 0.621 nan 8.360 nan 0.000 0.397 75 G N 3.352 112.120 108.800 -0.054 0.000 2.203 75 G HA2 -0.220 3.740 3.960 0.001 0.000 0.231 75 G HA3 -0.220 3.740 3.960 0.001 0.000 0.231 75 G C -0.492 174.051 174.900 -0.595 0.000 1.058 75 G CA -0.344 44.594 45.100 -0.270 0.000 0.781 75 G HN 0.280 nan 8.290 nan 0.000 0.496 76 F N -0.652 119.341 119.950 0.071 0.000 2.628 76 F HA 0.637 5.165 4.527 0.001 0.000 0.309 76 F C 0.116 175.920 175.800 0.007 0.000 1.108 76 F CA -0.919 57.093 58.000 0.020 0.000 0.971 76 F CB 1.780 40.767 39.000 -0.022 0.000 1.279 76 F HN 0.177 nan 8.300 nan 0.000 0.441 77 E N 0.316 120.639 120.200 0.205 0.000 2.450 77 E HA 0.793 5.144 4.350 0.001 0.000 0.272 77 E C -0.712 175.934 176.600 0.077 0.000 0.967 77 E CA -1.295 55.170 56.400 0.108 0.000 0.818 77 E CB 2.610 32.354 29.700 0.073 0.000 1.401 77 E HN 0.937 nan 8.360 nan 0.000 0.450 78 G N 0.861 109.687 108.800 0.043 0.000 2.663 78 G HA2 -0.241 3.719 3.960 0.001 0.000 0.686 78 G HA3 -0.241 3.719 3.960 0.001 0.000 0.686 78 G C 0.247 175.154 174.900 0.011 0.000 1.246 78 G CA 0.046 45.159 45.100 0.022 0.000 0.795 78 G HN 0.595 nan 8.290 nan 0.000 0.627 79 K N -0.027 120.372 120.400 -0.001 0.000 2.173 79 K HA -0.165 4.156 4.320 0.001 0.000 0.207 79 K C 1.426 178.040 176.600 0.023 0.000 1.046 79 K CA 2.288 58.566 56.287 -0.016 0.000 0.929 79 K CB -0.148 32.336 32.500 -0.027 0.000 0.720 79 K HN 0.443 nan 8.250 nan 0.000 0.453 80 N N -0.855 117.866 118.700 0.036 0.000 2.235 80 N HA 0.144 4.885 4.740 0.001 0.000 0.231 80 N C -0.977 174.510 175.510 -0.039 0.000 1.177 80 N CA 0.254 53.331 53.050 0.044 0.000 0.874 80 N CB 0.633 39.145 38.487 0.042 0.000 1.097 80 N HN 0.186 nan 8.380 nan 0.000 0.518 81 c N 1.651 120.237 118.600 -0.024 0.000 4.365 81 c HA -0.108 4.462 4.570 0.001 0.000 0.299 81 c C 1.847 175.850 174.090 -0.145 0.000 1.409 81 c CA 0.893 57.195 56.329 -0.046 0.000 2.007 81 c CB -1.860 40.571 42.510 -0.131 0.000 1.264 81 c HN 0.626 nan 8.230 nan 0.000 0.777 82 E N -0.079 120.074 120.200 -0.078 0.000 2.400 82 E HA 0.112 4.463 4.350 0.001 0.000 0.195 82 E C 0.496 177.047 176.600 -0.081 0.000 1.012 82 E CA 0.427 56.756 56.400 -0.117 0.000 0.875 82 E CB 0.118 29.766 29.700 -0.086 0.000 0.859 82 E HN 0.801 nan 8.360 nan 0.000 0.498 83 L N 1.238 122.463 121.223 0.005 0.000 2.357 83 L HA 0.349 4.690 4.340 0.001 0.000 0.273 83 L C -0.140 176.751 176.870 0.035 0.000 1.080 83 L CA -0.973 53.872 54.840 0.009 0.000 0.803 83 L CB 0.485 42.572 42.059 0.046 0.000 1.174 83 L HN -0.124 nan 8.230 nan 0.000 0.443 84 F N 0.529 120.526 119.950 0.079 0.000 2.420 84 F HA 0.197 4.725 4.527 0.001 0.000 0.352 84 F C 1.066 176.825 175.800 -0.069 0.000 1.108 84 F CA -0.333 57.639 58.000 -0.046 0.000 1.162 84 F CB 1.195 40.161 39.000 -0.057 0.000 1.118 84 F HN 0.382 nan 8.300 nan 0.000 0.510 85 T N 4.241 118.866 114.554 0.117 0.000 2.906 85 T HA 0.055 4.405 4.350 0.001 0.000 0.320 85 T C 0.314 175.024 174.700 0.017 0.000 1.088 85 T CA -0.544 61.578 62.100 0.037 0.000 1.120 85 T CB 0.109 68.965 68.868 -0.020 0.000 1.000 85 T HN 0.538 nan 8.240 nan 0.000 0.550 86 R N 2.588 123.091 120.500 0.005 0.000 2.763 86 R HA -0.032 4.309 4.340 0.001 0.000 0.348 86 R C 0.351 176.627 176.300 -0.040 0.000 0.826 86 R CA 0.626 56.719 56.100 -0.012 0.000 1.109 86 R CB -0.117 30.174 30.300 -0.015 0.000 0.889 86 R HN 0.628 nan 8.270 nan 0.000 0.402 87 K N 2.065 122.434 120.400 -0.051 0.000 2.412 87 K HA 0.194 4.515 4.320 0.001 0.000 0.202 87 K C -0.435 176.127 176.600 -0.063 0.000 1.102 87 K CA 0.023 56.263 56.287 -0.079 0.000 1.027 87 K CB 0.478 32.901 32.500 -0.129 0.000 0.931 87 K HN 0.358 nan 8.250 nan 0.000 0.557 88 L N -1.112 120.085 121.223 -0.043 0.000 2.393 88 L HA 0.228 4.568 4.340 0.001 0.000 0.260 88 L C 0.301 177.162 176.870 -0.014 0.000 1.002 88 L CA -0.536 54.286 54.840 -0.029 0.000 0.818 88 L CB 1.824 43.867 42.059 -0.027 0.000 1.369 88 L HN -0.082 nan 8.230 nan 0.000 0.412 89 c N -1.168 117.429 118.600 -0.004 0.000 2.495 89 c HA -0.036 4.534 4.570 0.001 0.000 0.275 89 c C 2.468 176.565 174.090 0.012 0.000 1.392 89 c CA 0.723 57.057 56.329 0.009 0.000 1.766 89 c CB -0.750 41.776 42.510 0.026 0.000 1.933 89 c HN 0.993 nan 8.230 nan 0.000 0.519 90 S N 0.227 115.932 115.700 0.008 0.000 2.419 90 S HA -0.033 4.438 4.470 0.001 0.000 0.233 90 S C 0.625 175.231 174.600 0.010 0.000 1.016 90 S CA 0.984 59.189 58.200 0.009 0.000 0.974 90 S CB -0.237 62.967 63.200 0.006 0.000 0.786 90 S HN 0.458 nan 8.310 nan 0.000 0.492 91 L N 2.970 124.199 121.223 0.009 0.000 2.264 91 L HA 0.296 4.637 4.340 0.001 0.000 0.287 91 L C -0.513 176.364 176.870 0.012 0.000 1.039 91 L CA 0.561 55.409 54.840 0.013 0.000 0.829 91 L CB 0.130 42.199 42.059 0.017 0.000 1.211 91 L HN 0.180 nan 8.230 nan 0.000 0.427 92 D N 2.704 123.111 120.400 0.011 0.000 2.945 92 D HA -0.248 4.393 4.640 0.001 0.000 0.225 92 D C 0.893 177.197 176.300 0.006 0.000 1.158 92 D CA 1.113 55.118 54.000 0.009 0.000 0.805 92 D CB -1.014 39.792 40.800 0.009 0.000 1.098 92 D HN 0.830 nan 8.370 nan 0.000 0.426 93 N N -0.684 118.023 118.700 0.010 0.000 2.681 93 N HA -0.258 4.483 4.740 0.001 0.000 0.250 93 N C 0.893 176.408 175.510 0.009 0.000 1.133 93 N CA 2.447 55.506 53.050 0.015 0.000 0.732 93 N CB -1.145 37.350 38.487 0.014 0.000 1.107 93 N HN 0.950 nan 8.380 nan 0.000 0.559 94 G N -0.534 108.267 108.800 0.002 0.000 2.168 94 G HA2 -0.319 3.642 3.960 0.001 0.000 0.257 94 G HA3 -0.319 3.642 3.960 0.001 0.000 0.257 94 G C 0.378 175.272 174.900 -0.010 0.000 0.997 94 G CA 0.587 45.682 45.100 -0.008 0.000 0.708 94 G HN 0.691 nan 8.290 nan 0.000 0.520 95 D N -2.764 117.632 120.400 -0.007 0.000 3.028 95 D HA -0.199 4.442 4.640 0.001 0.000 0.207 95 D C 0.990 177.279 176.300 -0.019 0.000 1.100 95 D CA 1.329 55.323 54.000 -0.010 0.000 0.995 95 D CB -2.008 38.787 40.800 -0.008 0.000 1.108 95 D HN 0.795 nan 8.370 nan 0.000 0.421 96 c N 0.974 119.563 118.600 -0.019 0.000 2.644 96 c HA 0.112 4.682 4.570 0.001 0.000 0.417 96 c C 2.014 176.073 174.090 -0.052 0.000 1.304 96 c CA -0.481 55.829 56.329 -0.031 0.000 2.035 96 c CB 0.815 43.319 42.510 -0.011 0.000 2.673 96 c HN 0.161 nan 8.230 nan 0.000 0.602 97 D N -0.192 120.156 120.400 -0.086 0.000 2.234 97 D HA -0.010 4.630 4.640 0.001 0.000 0.205 97 D C 1.505 177.698 176.300 -0.177 0.000 0.962 97 D CA 1.367 55.295 54.000 -0.121 0.000 0.855 97 D CB 0.366 41.081 40.800 -0.142 0.000 0.951 97 D HN 0.712 nan 8.370 nan 0.000 0.500 98 Q N -1.545 118.122 119.800 -0.221 0.000 2.880 98 Q HA 0.228 4.569 4.340 0.001 0.000 0.213 98 Q C -0.480 175.445 176.000 -0.125 0.000 1.071 98 Q CA -0.725 54.881 55.803 -0.328 0.000 0.410 98 Q CB 0.447 28.736 28.738 -0.749 0.000 4.879 98 Q HN -0.063 nan 8.270 nan 0.000 0.281 99 F N 0.989 120.927 119.950 -0.021 0.000 2.553 99 F HA 0.259 4.786 4.527 0.001 0.000 0.356 99 F C 0.319 176.163 175.800 0.073 0.000 1.142 99 F CA -1.068 56.948 58.000 0.027 0.000 1.322 99 F CB 0.320 39.341 39.000 0.035 0.000 1.126 99 F HN 0.242 nan 8.300 nan 0.000 0.599 100 c N 5.135 123.922 118.600 0.311 0.000 2.686 100 c HA 0.730 5.301 4.570 0.001 0.000 0.318 100 c C -1.038 173.211 174.090 0.265 0.000 1.160 100 c CA -0.181 56.274 56.329 0.211 0.000 1.396 100 c CB 0.556 43.123 42.510 0.096 0.000 1.924 100 c HN 1.009 nan 8.230 nan 0.000 0.471 101 H N 1.900 120.992 119.070 0.036 0.000 2.990 101 H HA 0.633 5.189 4.556 0.001 0.000 0.336 101 H C -1.664 173.668 175.328 0.007 0.000 1.306 101 H CA -0.794 55.262 56.048 0.014 0.000 1.118 101 H CB 1.116 30.882 29.762 0.008 0.000 1.856 101 H HN 0.608 nan 8.280 nan 0.000 0.538 102 E N 0.502 120.720 120.200 0.029 0.000 2.158 102 E HA 0.358 4.709 4.350 0.001 0.000 0.271 102 E C -1.024 175.560 176.600 -0.027 0.000 0.911 102 E CA -0.571 55.799 56.400 -0.049 0.000 0.767 102 E CB 2.248 31.935 29.700 -0.022 0.000 1.120 102 E HN 0.448 nan 8.360 nan 0.000 0.405 103 E N 2.296 122.454 120.200 -0.071 0.000 2.182 103 E HA 0.179 4.529 4.350 0.001 0.000 0.258 103 E C -1.203 175.377 176.600 -0.033 0.000 0.879 103 E CA -0.375 56.007 56.400 -0.030 0.000 0.754 103 E CB 0.694 30.371 29.700 -0.039 0.000 1.162 103 E HN 0.427 nan 8.360 nan 0.000 0.419 104 Q N 3.387 123.175 119.800 -0.020 0.000 2.470 104 Q HA -0.275 4.066 4.340 0.001 0.000 0.290 104 Q C -0.751 175.226 176.000 -0.038 0.000 1.353 104 Q CA 0.652 56.440 55.803 -0.025 0.000 0.787 104 Q CB -1.495 27.229 28.738 -0.023 0.000 1.158 104 Q HN 0.820 nan 8.270 nan 0.000 0.426 105 N N -0.762 117.913 118.700 -0.041 0.000 2.714 105 N HA -0.187 4.554 4.740 0.001 0.000 0.253 105 N C -0.978 174.491 175.510 -0.068 0.000 1.024 105 N CA 1.330 54.347 53.050 -0.055 0.000 0.726 105 N CB -0.539 37.912 38.487 -0.060 0.000 0.908 105 N HN 0.435 nan 8.380 nan 0.000 0.542 106 S N -0.638 115.022 115.700 -0.066 0.000 2.543 106 S HA 0.392 4.863 4.470 0.001 0.000 0.274 106 S C -0.548 173.999 174.600 -0.088 0.000 1.149 106 S CA -0.577 57.578 58.200 -0.075 0.000 0.866 106 S CB 2.094 65.253 63.200 -0.068 0.000 1.111 106 S HN 0.038 nan 8.310 nan 0.000 0.457 107 V N 3.241 123.103 119.914 -0.087 0.000 2.530 107 V HA 0.552 4.673 4.120 0.001 0.000 0.282 107 V C -0.034 175.972 176.094 -0.146 0.000 1.048 107 V CA -0.085 62.151 62.300 -0.106 0.000 0.997 107 V CB 1.350 33.131 31.823 -0.069 0.000 0.987 107 V HN 0.652 nan 8.190 nan 0.000 0.477 108 V N 6.689 126.447 119.914 -0.260 0.000 2.525 108 V HA 0.484 4.605 4.120 0.001 0.000 0.299 108 V C -0.192 175.736 176.094 -0.277 0.000 1.034 108 V CA -0.418 61.703 62.300 -0.299 0.000 0.863 108 V CB 1.371 32.944 31.823 -0.417 0.000 0.999 108 V HN 1.027 nan 8.190 nan 0.000 0.423 109 c N 5.244 123.790 118.600 -0.090 0.000 2.443 109 c HA 0.933 5.503 4.570 0.001 0.000 0.369 109 c C 0.667 174.809 174.090 0.087 0.000 1.241 109 c CA 0.002 56.336 56.329 0.008 0.000 2.413 109 c CB 0.764 43.267 42.510 -0.012 0.000 2.451 109 c HN 1.107 nan 8.230 nan 0.000 0.595 110 S N -0.034 115.749 115.700 0.140 0.000 2.625 110 S HA 0.818 5.288 4.470 0.001 0.000 0.271 110 S C -1.092 173.506 174.600 -0.003 0.000 1.161 110 S CA -0.673 57.623 58.200 0.161 0.000 0.820 110 S CB 0.682 64.082 63.200 0.332 0.000 1.137 110 S HN 0.839 nan 8.310 nan 0.000 0.470 111 c N 0.497 119.074 118.600 -0.037 0.000 3.108 111 c HA 1.004 5.575 4.570 0.001 0.000 0.321 111 c C 0.871 174.870 174.090 -0.152 0.000 1.357 111 c CA -0.459 55.677 56.329 -0.321 0.000 1.562 111 c CB 1.057 43.456 42.510 -0.184 0.000 2.003 111 c HN 1.240 nan 8.230 nan 0.000 0.460 112 A N 0.702 123.371 122.820 -0.252 0.000 2.257 112 A HA 0.659 4.980 4.320 0.001 0.000 0.289 112 A C 0.312 178.051 177.584 0.260 0.000 1.095 112 A CA -0.326 51.804 52.037 0.156 0.000 0.836 112 A CB 0.194 19.270 19.000 0.127 0.000 1.111 112 A HN 0.941 nan 8.150 nan 0.000 0.497 113 R N -0.153 120.486 120.500 0.231 0.000 2.585 113 R HA 0.307 4.648 4.340 0.001 0.000 0.275 113 R C 0.837 177.222 176.300 0.143 0.000 1.018 113 R CA 1.247 57.443 56.100 0.159 0.000 1.072 113 R CB -0.228 30.141 30.300 0.114 0.000 0.953 113 R HN 1.934 nan 8.270 nan 0.000 0.419 114 G N 2.024 110.852 108.800 0.048 0.000 2.175 114 G HA2 -0.265 3.695 3.960 0.001 0.000 0.244 114 G HA3 -0.265 3.695 3.960 0.001 0.000 0.244 114 G C -0.821 173.898 174.900 -0.302 0.000 0.982 114 G CA 0.264 45.292 45.100 -0.119 0.000 0.641 114 G HN 0.620 nan 8.290 nan 0.000 0.527 115 Y N -0.773 119.522 120.300 -0.008 0.000 2.581 115 Y HA 0.743 5.293 4.550 0.001 0.000 0.345 115 Y C 0.258 176.147 175.900 -0.017 0.000 1.036 115 Y CA -0.251 57.834 58.100 -0.026 0.000 1.042 115 Y CB 2.362 40.787 38.460 -0.058 0.000 1.289 115 Y HN 0.161 nan 8.280 nan 0.000 0.471 116 T N 2.267 116.919 114.554 0.164 0.000 2.881 116 T HA 0.427 4.777 4.350 0.001 0.000 0.290 116 T C -1.615 173.126 174.700 0.067 0.000 1.000 116 T CA -0.636 61.517 62.100 0.087 0.000 0.978 116 T CB 0.611 69.510 68.868 0.051 0.000 0.997 116 T HN 0.508 nan 8.240 nan 0.000 0.443 117 L N 5.397 126.648 121.223 0.045 0.000 2.477 117 L HA 0.604 4.945 4.340 0.001 0.000 0.272 117 L C 0.844 177.725 176.870 0.019 0.000 1.157 117 L CA 0.296 55.149 54.840 0.022 0.000 0.889 117 L CB -0.367 41.706 42.059 0.023 0.000 1.158 117 L HN 0.868 nan 8.230 nan 0.000 0.473 118 A N 4.033 126.860 122.820 0.011 0.000 2.455 118 A HA 0.072 4.392 4.320 0.001 0.000 0.244 118 A C 1.097 178.685 177.584 0.006 0.000 1.099 118 A CA 0.246 52.288 52.037 0.009 0.000 0.786 118 A CB 0.015 19.017 19.000 0.004 0.000 1.051 118 A HN 0.850 nan 8.150 nan 0.000 0.508 119 D N 0.018 120.421 120.400 0.005 0.000 2.178 119 D HA -0.195 4.445 4.640 0.001 0.000 0.201 119 D C 1.621 177.922 176.300 0.002 0.000 0.980 119 D CA 1.942 55.945 54.000 0.004 0.000 0.842 119 D CB -0.455 40.347 40.800 0.004 0.000 0.948 119 D HN 0.857 nan 8.370 nan 0.000 0.472 120 N N -0.158 118.542 118.700 -0.000 0.000 2.520 120 N HA -0.068 4.673 4.740 0.001 0.000 0.185 120 N C 1.323 176.829 175.510 -0.006 0.000 1.068 120 N CA 0.842 53.891 53.050 -0.003 0.000 0.911 120 N CB -0.025 38.460 38.487 -0.004 0.000 0.961 120 N HN 0.111 nan 8.380 nan 0.000 0.446 121 G N 0.546 109.343 108.800 -0.006 0.000 2.176 121 G HA2 -0.310 3.650 3.960 0.001 0.000 0.252 121 G HA3 -0.310 3.650 3.960 0.001 0.000 0.252 121 G C 0.467 175.357 174.900 -0.016 0.000 1.024 121 G CA 0.876 45.971 45.100 -0.009 0.000 0.755 121 G HN 0.550 nan 8.290 nan 0.000 0.507 122 K N -0.775 119.614 120.400 -0.019 0.000 2.606 122 K HA 0.601 4.922 4.320 0.001 0.000 0.199 122 K C 1.481 178.056 176.600 -0.042 0.000 1.403 122 K CA 0.347 56.617 56.287 -0.028 0.000 1.011 122 K CB 0.292 32.778 32.500 -0.023 0.000 1.623 122 K HN 0.623 nan 8.250 nan 0.000 0.512 123 A N 1.116 123.915 122.820 -0.035 0.000 2.346 123 A HA 0.380 4.701 4.320 0.001 0.000 0.252 123 A C -0.315 177.240 177.584 -0.047 0.000 1.089 123 A CA -0.166 51.846 52.037 -0.043 0.000 0.797 123 A CB 0.255 19.242 19.000 -0.022 0.000 1.047 123 A HN 0.436 nan 8.150 nan 0.000 0.494 124 c N 1.942 120.504 118.600 -0.063 0.000 2.340 124 c HA 0.495 5.066 4.570 0.001 0.000 0.323 124 c C -0.375 173.788 174.090 0.122 0.000 1.260 124 c CA -0.657 55.648 56.329 -0.039 0.000 1.464 124 c CB -0.044 42.296 42.510 -0.283 0.000 2.156 124 c HN 0.576 nan 8.230 nan 0.000 0.476 125 I N 5.075 125.741 120.570 0.161 0.000 2.304 125 I HA 0.311 4.481 4.170 0.001 0.000 0.291 125 I C -2.187 174.013 176.117 0.139 0.000 1.018 125 I CA -3.082 58.303 61.300 0.142 0.000 1.260 125 I CB 0.685 38.720 38.000 0.058 0.000 1.390 125 I HN 0.264 nan 8.210 nan 0.000 0.475 126 P HA 0.082 nan 4.420 nan 0.000 0.268 126 P C 0.940 178.140 177.300 -0.168 0.000 1.204 126 P CA 0.127 63.066 63.100 -0.269 0.000 0.768 126 P CB 0.438 31.989 31.700 -0.248 0.000 0.842 127 T N -0.367 114.067 114.554 -0.200 0.000 3.081 127 T HA 0.340 4.691 4.350 0.001 0.000 0.250 127 T C 0.809 175.445 174.700 -0.108 0.000 1.100 127 T CA 0.146 62.180 62.100 -0.110 0.000 1.038 127 T CB -0.173 68.648 68.868 -0.077 0.000 0.962 127 T HN 0.466 nan 8.240 nan 0.000 0.516 128 G N 1.393 110.103 108.800 -0.151 0.000 2.766 128 G HA2 0.579 4.540 3.960 0.001 0.000 0.288 128 G HA3 0.579 4.540 3.960 0.001 0.000 0.288 128 G C -2.258 172.544 174.900 -0.163 0.000 1.408 128 G CA -1.329 43.700 45.100 -0.118 0.000 0.852 128 G HN -0.103 nan 8.290 nan 0.000 0.487 129 P HA 0.080 nan 4.420 nan 0.000 0.236 129 P C -0.741 176.147 177.300 -0.687 0.000 1.177 129 P CA 0.751 63.625 63.100 -0.377 0.000 0.773 129 P CB 0.211 31.712 31.700 -0.332 0.000 0.878 130 Y N 1.064 121.321 120.300 -0.071 0.000 2.512 130 Y HA 0.317 4.867 4.550 0.001 0.000 0.326 130 Y C -2.009 173.838 175.900 -0.089 0.000 1.008 130 Y CA -2.671 55.393 58.100 -0.060 0.000 1.139 130 Y CB 0.228 38.666 38.460 -0.037 0.000 1.137 130 Y HN -0.010 nan 8.280 nan 0.000 0.630 131 P HA 0.149 nan 4.420 nan 0.000 0.272 131 P C 0.269 177.579 177.300 0.016 0.000 1.223 131 P CA -0.246 62.733 63.100 -0.201 0.000 0.784 131 P CB 0.983 32.302 31.700 -0.635 0.000 0.923 132 C N -0.720 118.629 119.300 0.081 0.000 2.703 132 C HA 0.524 4.985 4.460 0.001 0.000 0.411 132 C C 1.709 176.821 174.990 0.204 0.000 1.290 132 C CA 0.448 59.557 59.018 0.151 0.000 2.054 132 C CB -1.009 26.827 27.740 0.160 0.000 2.732 132 C HN 1.027 nan 8.230 nan 0.000 0.650 133 G N 1.483 110.366 108.800 0.138 0.000 2.189 133 G HA2 -0.208 3.753 3.960 0.001 0.000 0.267 133 G HA3 -0.208 3.753 3.960 0.001 0.000 0.267 133 G C -0.063 174.902 174.900 0.108 0.000 0.975 133 G CA 0.622 45.789 45.100 0.113 0.000 0.644 133 G HN 0.878 nan 8.290 nan 0.000 0.537 134 K N 1.108 121.585 120.400 0.128 0.000 2.240 134 K HA 0.365 4.686 4.320 0.001 0.000 0.271 134 K C 0.678 177.334 176.600 0.094 0.000 1.018 134 K CA -0.427 55.924 56.287 0.107 0.000 0.874 134 K CB 1.273 33.842 32.500 0.114 0.000 1.098 134 K HN 0.536 nan 8.250 nan 0.000 0.458 135 Q N 0.720 120.563 119.800 0.071 0.000 2.361 135 Q HA 0.018 4.359 4.340 0.001 0.000 0.276 135 Q C 0.315 176.363 176.000 0.080 0.000 1.022 135 Q CA 0.364 56.206 55.803 0.066 0.000 0.898 135 Q CB 0.252 29.017 28.738 0.046 0.000 1.246 135 Q HN 0.526 nan 8.270 nan 0.000 0.410 136 T N 0.027 114.640 114.554 0.098 0.000 3.945 136 T HA 0.309 4.660 4.350 0.001 0.000 0.306 136 T C 0.054 174.803 174.700 0.082 0.000 1.475 136 T CA -0.430 61.749 62.100 0.132 0.000 1.177 136 T CB -0.618 68.359 68.868 0.181 0.000 1.272 136 T HN 0.354 nan 8.240 nan 0.000 0.930 137 L N 2.549 123.805 121.223 0.055 0.000 2.375 137 L HA 0.350 4.691 4.340 0.001 0.000 0.276 137 L C 1.017 177.905 176.870 0.030 0.000 1.162 137 L CA -0.209 54.653 54.840 0.036 0.000 0.991 137 L CB -0.121 41.953 42.059 0.026 0.000 1.315 137 L HN 0.602 nan 8.230 nan 0.000 0.431 138 E N 1.853 122.075 120.200 0.036 0.000 2.434 138 E HA 0.146 4.497 4.350 0.001 0.000 0.207 138 E C 0.150 176.763 176.600 0.021 0.000 0.929 138 E CA 0.043 56.461 56.400 0.029 0.000 1.001 138 E CB 0.790 30.519 29.700 0.049 0.000 1.016 138 E HN 0.591 nan 8.360 nan 0.000 0.502 139 R N 0.000 120.513 120.500 0.021 0.000 2.786 139 R HA 0.000 4.341 4.340 0.001 0.000 0.208 139 R CA 0.000 56.109 56.100 0.016 0.000 0.921 139 R CB 0.000 30.310 30.300 0.017 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535