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 1lr9_1_A DATA FIRST_RESID 64 DATA SEQUENCE ETcENVDcGP GKKcRMNKKN KPRcVcAPDc SNITWKGPVc GLDGKTYRNE DATA SEQUENCE cALLKARcKE QPELEVQYQG KcK 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 64 E HA 0.000 nan 4.350 nan 0.000 0.000 64 E C 0.000 176.600 176.600 -0.000 0.000 0.000 64 E CA 0.000 56.400 56.400 0.000 0.000 0.000 64 E CB 0.000 29.700 29.700 0.000 0.000 0.000 65 T N -2.382 112.172 114.554 -0.000 0.000 2.885 65 T HA 0.374 4.724 4.350 -0.001 0.000 0.322 65 T C 0.516 175.216 174.700 -0.000 0.000 1.387 65 T CA 0.570 62.670 62.100 -0.000 0.000 1.041 65 T CB 1.271 70.139 68.868 -0.000 0.000 1.287 65 T HN 0.330 nan 8.240 nan 0.000 0.491 66 c N 2.130 120.730 118.600 -0.000 0.000 2.432 66 c HA 0.317 4.886 4.570 -0.001 0.000 0.282 66 c C 1.717 175.807 174.090 -0.000 0.000 1.388 66 c CA 1.100 57.429 56.329 -0.000 0.000 1.777 66 c CB -1.502 41.008 42.510 -0.000 0.000 1.882 66 c HN 0.977 nan 8.230 nan 0.000 0.520 67 E N 0.032 120.231 120.200 -0.000 0.000 2.442 67 E HA 0.298 4.647 4.350 -0.001 0.000 0.262 67 E C 0.705 177.305 176.600 -0.000 0.000 1.004 67 E CA 0.855 57.255 56.400 -0.000 0.000 0.928 67 E CB -0.877 28.822 29.700 -0.000 0.000 0.937 67 E HN 1.174 nan 8.360 nan 0.000 0.446 68 N N -0.752 117.948 118.700 -0.000 0.000 2.741 68 N HA -0.073 4.666 4.740 -0.001 0.000 0.250 68 N C 0.184 175.694 175.510 -0.000 0.000 1.115 68 N CA 1.081 54.131 53.050 -0.000 0.000 0.724 68 N CB -2.125 36.362 38.487 -0.000 0.000 1.090 68 N HN 1.240 nan 8.380 nan 0.000 0.558 69 V N -0.276 119.638 119.914 -0.001 0.000 2.376 69 V HA 0.696 4.815 4.120 -0.001 0.000 0.287 69 V C 0.234 176.328 176.094 -0.001 0.000 1.015 69 V CA -0.230 62.070 62.300 -0.001 0.000 0.834 69 V CB 1.192 33.014 31.823 -0.000 0.000 1.001 69 V HN 0.722 nan 8.190 nan 0.000 0.428 70 D N 2.505 122.905 120.400 -0.001 0.000 2.317 70 D HA 0.333 4.973 4.640 -0.001 0.000 0.234 70 D C 0.740 177.040 176.300 -0.001 0.000 1.112 70 D CA -0.222 53.778 54.000 -0.001 0.000 0.840 70 D CB 1.474 42.273 40.800 -0.001 0.000 1.078 70 D HN 0.748 nan 8.370 nan 0.000 0.486 71 c N 1.870 120.469 118.600 -0.001 0.000 2.514 71 c HA 0.640 5.209 4.570 -0.001 0.000 0.271 71 c C 1.824 175.913 174.090 -0.002 0.000 1.399 71 c CA 0.761 57.089 56.329 -0.001 0.000 1.765 71 c CB -1.213 41.296 42.510 -0.001 0.000 1.893 71 c HN 1.311 nan 8.230 nan 0.000 0.531 72 G N 0.641 109.440 108.800 -0.002 0.000 2.631 72 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.504 72 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.504 72 G C -3.115 171.783 174.900 -0.003 0.000 1.306 72 G CA -1.111 43.987 45.100 -0.002 0.000 0.897 72 G HN 0.125 nan 8.290 nan 0.000 0.520 73 P HA 0.458 nan 4.420 nan 0.000 0.276 73 P C 0.950 178.247 177.300 -0.004 0.000 1.230 73 P CA 1.754 64.851 63.100 -0.003 0.000 0.776 73 P CB 0.990 32.688 31.700 -0.004 0.000 0.888 74 G N 1.378 110.176 108.800 -0.005 0.000 2.179 74 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.260 74 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.260 74 G C 0.055 174.953 174.900 -0.005 0.000 0.977 74 G CA 0.085 45.182 45.100 -0.006 0.000 0.641 74 G HN 0.563 nan 8.290 nan 0.000 0.533 75 K N -0.260 120.138 120.400 -0.003 0.000 2.435 75 K HA 0.785 5.104 4.320 -0.001 0.000 0.251 75 K C -0.197 176.402 176.600 -0.002 0.000 0.954 75 K CA -0.097 56.189 56.287 -0.002 0.000 0.820 75 K CB 2.016 34.515 32.500 -0.002 0.000 1.292 75 K HN 0.514 nan 8.250 nan 0.000 0.436 76 K N 0.412 120.811 120.400 -0.001 0.000 2.469 76 K HA 0.441 4.760 4.320 -0.001 0.000 0.254 76 K C -1.122 175.478 176.600 -0.001 0.000 0.939 76 K CA -0.766 55.520 56.287 -0.001 0.000 0.812 76 K CB 1.478 33.977 32.500 -0.001 0.000 1.301 76 K HN 0.797 nan 8.250 nan 0.000 0.433 77 c N 1.970 120.570 118.600 -0.000 0.000 2.536 77 c HA 0.872 5.441 4.570 -0.001 0.000 0.396 77 c C 0.232 174.322 174.090 -0.000 0.000 1.279 77 c CA -0.067 56.262 56.329 -0.000 0.000 2.148 77 c CB -0.344 42.166 42.510 -0.000 0.000 2.584 77 c HN 0.973 nan 8.230 nan 0.000 0.579 78 R N 5.537 126.037 120.500 0.000 0.000 2.566 78 R HA 0.417 4.756 4.340 -0.001 0.000 0.271 78 R C -1.155 175.146 176.300 0.001 0.000 1.071 78 R CA -0.688 55.412 56.100 0.000 0.000 0.915 78 R CB 1.148 31.449 30.300 0.001 0.000 1.228 78 R HN 0.737 nan 8.270 nan 0.000 0.449 79 M N 3.807 123.408 119.600 0.000 0.000 2.200 79 M HA 0.145 4.624 4.480 -0.001 0.000 0.355 79 M C 0.158 176.459 176.300 0.001 0.000 1.283 79 M CA -0.322 54.979 55.300 0.001 0.000 1.124 79 M CB 0.324 32.925 32.600 0.000 0.000 1.625 79 M HN 0.633 nan 8.290 nan 0.000 0.463 80 N N 2.609 121.310 118.700 0.001 0.000 2.418 80 N HA 0.294 5.033 4.740 -0.001 0.000 0.283 80 N C 0.663 176.173 175.510 0.001 0.000 1.267 80 N CA -0.172 52.879 53.050 0.001 0.000 0.975 80 N CB -0.001 38.487 38.487 0.001 0.000 1.167 80 N HN 0.496 nan 8.380 nan 0.000 0.581 81 K N -0.883 119.518 120.400 0.001 0.000 2.574 81 K HA 0.003 4.322 4.320 -0.001 0.000 0.193 81 K C 0.967 177.568 176.600 0.001 0.000 1.035 81 K CA 0.993 57.281 56.287 0.001 0.000 0.982 81 K CB -0.945 31.556 32.500 0.001 0.000 0.795 81 K HN 0.616 nan 8.250 nan 0.000 0.491 82 K N 0.122 120.522 120.400 0.001 0.000 2.438 82 K HA 0.104 4.424 4.320 -0.001 0.000 0.205 82 K C -0.458 176.142 176.600 0.001 0.000 1.033 82 K CA -0.172 56.116 56.287 0.001 0.000 1.089 82 K CB 0.620 33.121 32.500 0.001 0.000 0.857 82 K HN 0.360 nan 8.250 nan 0.000 0.522 83 N N 0.257 118.958 118.700 0.001 0.000 2.741 83 N HA -0.172 4.568 4.740 -0.001 0.000 0.250 83 N C -0.553 174.958 175.510 0.000 0.000 1.115 83 N CA 1.594 54.645 53.050 0.000 0.000 0.724 83 N CB -1.674 36.813 38.487 0.000 0.000 1.090 83 N HN 0.359 nan 8.380 nan 0.000 0.558 84 K N 0.855 121.255 120.400 0.001 0.000 2.235 84 K HA 0.535 4.855 4.320 -0.001 0.000 0.266 84 K C -2.587 174.014 176.600 0.001 0.000 0.980 84 K CA -1.659 54.628 56.287 0.000 0.000 0.849 84 K CB 1.233 33.733 32.500 0.001 0.000 1.098 84 K HN -0.069 nan 8.250 nan 0.000 0.445 85 P HA 0.286 nan 4.420 nan 0.000 0.271 85 P C -0.949 176.351 177.300 0.000 0.000 1.216 85 P CA -0.199 62.901 63.100 0.000 0.000 0.771 85 P CB 0.708 32.408 31.700 0.000 0.000 0.864 86 R N 2.141 122.641 120.500 0.001 0.000 2.725 86 R HA 0.389 4.728 4.340 -0.001 0.000 0.277 86 R C -0.936 175.364 176.300 0.001 0.000 0.987 86 R CA -0.655 55.446 56.100 0.001 0.000 0.901 86 R CB 1.397 31.698 30.300 0.001 0.000 1.207 86 R HN 0.451 nan 8.270 nan 0.000 0.463 87 c N 2.858 121.459 118.600 0.000 0.000 2.256 87 c HA 0.367 4.937 4.570 -0.001 0.000 0.333 87 c C 0.869 174.960 174.090 0.000 0.000 1.183 87 c CA -0.674 55.655 56.329 0.000 0.000 1.692 87 c CB -0.441 42.069 42.510 -0.000 0.000 2.274 87 c HN 0.485 nan 8.230 nan 0.000 0.509 88 V N 1.506 121.421 119.914 0.001 0.000 2.630 88 V HA 0.520 4.639 4.120 -0.001 0.000 0.305 88 V C 0.239 176.333 176.094 0.000 0.000 1.046 88 V CA -0.839 61.462 62.300 0.001 0.000 0.934 88 V CB 0.758 32.582 31.823 0.002 0.000 1.003 88 V HN 0.835 nan 8.190 nan 0.000 0.451 89 c N 4.281 122.882 118.600 0.001 0.000 2.601 89 c HA 0.541 5.111 4.570 -0.001 0.000 0.405 89 c C 1.047 175.137 174.090 -0.000 0.000 1.441 89 c CA 0.692 57.021 56.329 -0.001 0.000 1.555 89 c CB -1.209 41.300 42.510 -0.001 0.000 2.450 89 c HN 1.219 nan 8.230 nan 0.000 0.614 90 A N 6.703 129.522 122.820 -0.002 0.000 3.317 90 A HA 0.490 4.810 4.320 -0.001 0.000 0.307 90 A C -2.106 175.476 177.584 -0.004 0.000 1.003 90 A CA -0.790 51.246 52.037 -0.002 0.000 0.882 90 A CB 0.066 19.065 19.000 -0.001 0.000 1.136 90 A HN 0.725 nan 8.150 nan 0.000 0.488 91 P HA 0.164 nan 4.420 nan 0.000 0.271 91 P C -0.760 176.536 177.300 -0.006 0.000 1.218 91 P CA 0.288 63.383 63.100 -0.008 0.000 0.780 91 P CB 1.007 32.700 31.700 -0.012 0.000 0.901 92 D N 1.466 121.863 120.400 -0.006 0.000 2.249 92 D HA 0.163 4.802 4.640 -0.001 0.000 0.246 92 D C -0.259 176.039 176.300 -0.004 0.000 1.114 92 D CA -0.508 53.489 54.000 -0.004 0.000 0.854 92 D CB 0.190 40.987 40.800 -0.004 0.000 1.132 92 D HN 0.209 nan 8.370 nan 0.000 0.461 93 c N 2.984 121.582 118.600 -0.004 0.000 2.863 93 c HA 0.170 4.739 4.570 -0.001 0.000 0.284 93 c C 1.892 175.981 174.090 -0.001 0.000 1.426 93 c CA -0.097 56.230 56.329 -0.002 0.000 1.782 93 c CB -1.492 41.016 42.510 -0.003 0.000 2.554 93 c HN 0.735 nan 8.230 nan 0.000 0.566 94 S N 1.166 116.866 115.700 -0.001 0.000 2.481 94 S HA -0.079 4.390 4.470 -0.001 0.000 0.231 94 S C 1.245 175.847 174.600 0.003 0.000 0.996 94 S CA 0.898 59.098 58.200 -0.001 0.000 0.942 94 S CB -0.308 62.891 63.200 -0.001 0.000 0.768 94 S HN 0.695 nan 8.310 nan 0.000 0.520 95 N N 0.884 119.588 118.700 0.006 0.000 2.412 95 N HA 0.221 4.961 4.740 -0.001 0.000 0.184 95 N C -0.079 175.442 175.510 0.019 0.000 1.101 95 N CA 0.061 53.117 53.050 0.010 0.000 0.881 95 N CB -0.147 38.345 38.487 0.009 0.000 0.969 95 N HN 0.353 nan 8.380 nan 0.000 0.459 96 I N 1.296 121.878 120.570 0.020 0.000 2.813 96 I HA -0.124 4.045 4.170 -0.001 0.000 0.287 96 I C 1.999 178.145 176.117 0.048 0.000 1.196 96 I CA 0.499 61.820 61.300 0.036 0.000 1.421 96 I CB 0.956 38.974 38.000 0.030 0.000 1.365 96 I HN 0.131 nan 8.210 nan 0.000 0.591 97 T N 2.417 117.022 114.554 0.085 0.000 3.234 97 T HA 0.010 4.359 4.350 -0.001 0.000 0.235 97 T C 0.552 175.342 174.700 0.150 0.000 0.971 97 T CA -0.275 61.887 62.100 0.102 0.000 1.292 97 T CB -0.545 68.393 68.868 0.118 0.000 0.994 97 T HN 0.505 nan 8.240 nan 0.000 0.412 98 W N 3.577 124.882 121.300 0.008 0.000 2.251 98 W HA 0.440 5.100 4.660 0.000 0.000 0.327 98 W C 0.652 177.177 176.519 0.011 0.000 1.361 98 W CA 0.019 57.371 57.345 0.013 0.000 1.234 98 W CB 0.428 29.898 29.460 0.018 0.000 1.212 98 W HN 0.505 nan 8.180 nan 0.000 0.557 99 K N 4.649 124.679 120.400 -0.618 0.000 2.358 99 K HA 0.318 4.637 4.320 -0.001 0.000 0.200 99 K C 0.586 176.793 176.600 -0.655 0.000 1.030 99 K CA 0.533 56.530 56.287 -0.482 0.000 1.097 99 K CB 0.214 32.526 32.500 -0.312 0.000 0.862 99 K HN 0.608 nan 8.250 nan 0.000 0.534 100 G N 1.379 109.352 108.800 -1.379 0.000 2.532 100 G HA2 0.530 4.489 3.960 -0.001 0.000 0.291 100 G HA3 0.530 4.489 3.960 -0.001 0.000 0.291 100 G C -2.635 172.333 174.900 0.115 0.000 1.349 100 G CA -1.313 43.414 45.100 -0.622 0.000 1.038 100 G HN 0.175 nan 8.290 nan 0.000 0.518 101 P HA 0.250 nan 4.420 nan 0.000 0.269 101 P C -0.305 177.241 177.300 0.410 0.000 1.215 101 P CA 0.077 63.352 63.100 0.291 0.000 0.780 101 P CB 1.323 33.141 31.700 0.196 0.000 0.898 102 V N -0.898 119.165 119.914 0.249 0.000 3.007 102 V HA 0.478 4.597 4.120 -0.001 0.000 0.311 102 V C -0.823 175.294 176.094 0.039 0.000 1.120 102 V CA -1.019 61.363 62.300 0.137 0.000 0.980 102 V CB 1.579 33.485 31.823 0.139 0.000 1.033 102 V HN 0.743 nan 8.190 nan 0.000 0.429 103 c N 3.965 122.459 118.600 -0.178 0.000 2.265 103 c HA 0.825 5.394 4.570 -0.001 0.000 0.332 103 c C 1.123 175.055 174.090 -0.264 0.000 1.248 103 c CA 0.472 56.598 56.329 -0.337 0.000 1.727 103 c CB -0.760 41.130 42.510 -1.033 0.000 2.348 103 c HN 1.456 nan 8.230 nan 0.000 0.519 104 G N 4.275 113.061 108.800 -0.024 0.000 2.539 104 G HA2 0.355 4.314 3.960 -0.001 0.000 0.258 104 G HA3 0.355 4.314 3.960 -0.001 0.000 0.258 104 G C 0.533 175.405 174.900 -0.045 0.000 1.202 104 G CA -0.534 44.560 45.100 -0.011 0.000 0.851 104 G HN 0.891 nan 8.290 nan 0.000 0.556 105 L N 0.465 121.662 121.223 -0.043 0.000 2.633 105 L HA 0.024 4.363 4.340 -0.001 0.000 0.235 105 L C 1.850 178.725 176.870 0.008 0.000 1.163 105 L CA 1.571 56.398 54.840 -0.021 0.000 0.859 105 L CB -0.308 41.740 42.059 -0.019 0.000 0.973 105 L HN 0.668 nan 8.230 nan 0.000 0.451 106 D N -1.991 118.428 120.400 0.031 0.000 2.339 106 D HA 0.149 4.789 4.640 -0.001 0.000 0.217 106 D C 1.568 177.893 176.300 0.041 0.000 1.050 106 D CA 0.605 54.633 54.000 0.046 0.000 0.856 106 D CB -0.197 40.649 40.800 0.077 0.000 0.922 106 D HN 0.243 nan 8.370 nan 0.000 0.518 107 G N -0.572 108.245 108.800 0.028 0.000 2.159 107 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.256 107 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.256 107 G C 0.134 175.038 174.900 0.008 0.000 0.977 107 G CA 0.279 45.390 45.100 0.018 0.000 0.652 107 G HN 0.436 nan 8.290 nan 0.000 0.531 108 K N 0.503 120.916 120.400 0.022 0.000 2.182 108 K HA 0.698 5.017 4.320 -0.001 0.000 0.262 108 K C 0.488 177.052 176.600 -0.060 0.000 0.957 108 K CA -0.135 56.122 56.287 -0.050 0.000 0.842 108 K CB 1.733 34.167 32.500 -0.109 0.000 1.099 108 K HN 0.370 nan 8.250 nan 0.000 0.438 109 T N 2.481 116.956 114.554 -0.131 0.000 2.907 109 T HA 0.342 4.692 4.350 -0.001 0.000 0.298 109 T C -0.582 173.961 174.700 -0.261 0.000 1.017 109 T CA 0.149 62.199 62.100 -0.084 0.000 1.118 109 T CB -0.018 68.818 68.868 -0.054 0.000 0.948 109 T HN 0.410 nan 8.240 nan 0.000 0.531 110 Y N 1.858 122.156 120.300 -0.003 0.000 2.376 110 Y HA 0.308 4.857 4.550 -0.001 0.000 0.340 110 Y C 1.682 177.599 175.900 0.028 0.000 0.965 110 Y CA -1.376 56.729 58.100 0.009 0.000 1.078 110 Y CB 1.373 39.836 38.460 0.004 0.000 1.193 110 Y HN 0.553 nan 8.280 nan 0.000 0.452 111 R N 1.024 121.590 120.500 0.110 0.000 2.154 111 R HA -0.191 4.148 4.340 -0.001 0.000 0.248 111 R C -0.666 175.690 176.300 0.094 0.000 1.155 111 R CA 1.876 58.023 56.100 0.078 0.000 0.979 111 R CB -0.604 29.722 30.300 0.043 0.000 0.869 111 R HN 0.828 nan 8.270 nan 0.000 0.452 112 N N -1.940 116.836 118.700 0.127 0.000 3.116 112 N HA -0.018 4.721 4.740 -0.001 0.000 0.244 112 N C -0.357 175.219 175.510 0.109 0.000 1.485 112 N CA -0.697 52.414 53.050 0.102 0.000 0.884 112 N CB 0.819 39.322 38.487 0.027 0.000 1.415 112 N HN -0.036 nan 8.380 nan 0.000 0.524 113 E N -0.624 119.629 120.200 0.089 0.000 2.204 113 E HA -0.138 4.212 4.350 -0.001 0.000 0.194 113 E C 1.045 177.644 176.600 -0.001 0.000 0.989 113 E CA 1.050 57.476 56.400 0.043 0.000 0.824 113 E CB -0.059 29.678 29.700 0.063 0.000 0.756 113 E HN 0.569 nan 8.360 nan 0.000 0.477 114 c N 0.165 118.772 118.600 0.013 0.000 2.413 114 c HA -0.121 4.448 4.570 -0.001 0.000 0.276 114 c C 2.823 176.913 174.090 -0.000 0.000 1.248 114 c CA 1.401 57.731 56.329 0.002 0.000 1.742 114 c CB -1.026 41.487 42.510 0.006 0.000 2.017 114 c HN 0.614 nan 8.230 nan 0.000 0.481 115 A N -0.382 122.456 122.820 0.031 0.000 1.930 115 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 115 A C 2.152 179.725 177.584 -0.019 0.000 1.175 115 A CA 1.661 53.739 52.037 0.068 0.000 0.627 115 A CB -0.771 18.332 19.000 0.172 0.000 0.815 115 A HN 0.709 nan 8.150 nan 0.000 0.443 116 L N -0.373 120.740 121.223 -0.184 0.000 2.083 116 L HA -0.145 4.194 4.340 -0.001 0.000 0.209 116 L C 2.262 178.956 176.870 -0.293 0.000 1.083 116 L CA 1.434 55.932 54.840 -0.569 0.000 0.752 116 L CB -0.218 41.504 42.059 -0.561 0.000 0.899 116 L HN 0.419 nan 8.230 nan 0.000 0.433 117 L N -0.279 120.855 121.223 -0.149 0.000 2.093 117 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 117 L C 2.637 179.469 176.870 -0.064 0.000 1.085 117 L CA 1.381 56.166 54.840 -0.092 0.000 0.755 117 L CB -0.617 41.410 42.059 -0.053 0.000 0.904 117 L HN 0.291 nan 8.230 nan 0.000 0.435 118 K N 0.676 121.049 120.400 -0.045 0.000 2.057 118 K HA -0.177 4.143 4.320 -0.001 0.000 0.207 118 K C 2.142 178.732 176.600 -0.015 0.000 1.049 118 K CA 1.395 57.672 56.287 -0.017 0.000 0.931 118 K CB -0.067 32.438 32.500 0.008 0.000 0.714 118 K HN 0.266 nan 8.250 nan 0.000 0.440 119 A N 1.412 124.215 122.820 -0.027 0.000 1.968 119 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 119 A C 2.096 179.662 177.584 -0.030 0.000 1.169 119 A CA 1.183 53.219 52.037 -0.001 0.000 0.638 119 A CB -0.505 18.525 19.000 0.050 0.000 0.812 119 A HN 0.384 nan 8.150 nan 0.000 0.446 120 R N -0.388 120.066 120.500 -0.076 0.000 2.080 120 R HA -0.206 4.133 4.340 -0.001 0.000 0.236 120 R C 2.331 178.611 176.300 -0.034 0.000 1.137 120 R CA 2.103 58.165 56.100 -0.064 0.000 0.943 120 R CB -0.963 29.288 30.300 -0.081 0.000 0.846 120 R HN 0.563 nan 8.270 nan 0.000 0.431 121 c N 1.025 119.607 118.600 -0.030 0.000 2.425 121 c HA 0.011 4.580 4.570 -0.001 0.000 0.277 121 c C 2.264 176.349 174.090 -0.008 0.000 1.280 121 c CA 1.026 57.345 56.329 -0.017 0.000 1.744 121 c CB -0.577 41.923 42.510 -0.015 0.000 1.989 121 c HN 0.501 nan 8.230 nan 0.000 0.491 122 K N -0.389 120.009 120.400 -0.003 0.000 2.137 122 K HA 0.045 4.364 4.320 -0.001 0.000 0.202 122 K C 1.931 178.535 176.600 0.007 0.000 1.052 122 K CA 1.092 57.382 56.287 0.005 0.000 0.961 122 K CB 0.058 32.566 32.500 0.012 0.000 0.741 122 K HN 0.472 nan 8.250 nan 0.000 0.452 123 E N -0.419 119.785 120.200 0.008 0.000 2.661 123 E HA 0.069 4.418 4.350 -0.001 0.000 0.202 123 E C -0.250 176.354 176.600 0.007 0.000 0.911 123 E CA 0.323 56.729 56.400 0.011 0.000 1.581 123 E CB 0.903 30.616 29.700 0.021 0.000 1.667 123 E HN 0.156 nan 8.360 nan 0.000 0.911 124 Q N 1.700 121.500 119.800 0.001 0.000 2.456 124 Q HA 0.276 4.615 4.340 -0.001 0.000 0.252 124 Q C -2.222 173.768 176.000 -0.018 0.000 1.042 124 Q CA -1.639 54.161 55.803 -0.004 0.000 0.766 124 Q CB 1.988 30.726 28.738 0.000 0.000 1.196 124 Q HN -0.110 nan 8.270 nan 0.000 0.504 125 P HA -0.160 nan 4.420 nan 0.000 0.218 125 P C 0.835 178.123 177.300 -0.021 0.000 1.149 125 P CA 1.261 64.350 63.100 -0.017 0.000 0.817 125 P CB 0.340 32.033 31.700 -0.010 0.000 0.785 126 E N -0.552 119.638 120.200 -0.018 0.000 2.368 126 E HA 0.148 4.497 4.350 -0.001 0.000 0.188 126 E C 0.256 176.840 176.600 -0.027 0.000 1.061 126 E CA -0.341 56.048 56.400 -0.018 0.000 0.933 126 E CB -1.163 28.530 29.700 -0.010 0.000 1.091 126 E HN 0.082 nan 8.360 nan 0.000 0.458 127 L N 1.241 122.439 121.223 -0.041 0.000 2.305 127 L HA 0.479 4.818 4.340 -0.001 0.000 0.281 127 L C -0.108 176.712 176.870 -0.083 0.000 1.085 127 L CA -0.257 54.544 54.840 -0.065 0.000 0.813 127 L CB 1.064 43.069 42.059 -0.091 0.000 1.157 127 L HN 0.306 nan 8.230 nan 0.000 0.436 128 E N 2.960 123.110 120.200 -0.083 0.000 2.460 128 E HA 0.392 4.741 4.350 -0.001 0.000 0.277 128 E C -1.502 175.042 176.600 -0.093 0.000 1.010 128 E CA -1.152 55.200 56.400 -0.081 0.000 0.838 128 E CB 1.599 31.270 29.700 -0.048 0.000 1.448 128 E HN 0.286 nan 8.360 nan 0.000 0.462 129 V N 1.993 121.860 119.914 -0.078 0.000 2.432 129 V HA -0.015 4.104 4.120 -0.001 0.000 0.271 129 V C 0.983 177.033 176.094 -0.074 0.000 1.046 129 V CA 0.317 62.566 62.300 -0.084 0.000 0.945 129 V CB 0.747 32.537 31.823 -0.054 0.000 0.992 129 V HN 0.679 nan 8.190 nan 0.000 0.471 130 Q N 4.868 124.595 119.800 -0.123 0.000 2.384 130 Q HA 0.232 4.571 4.340 -0.001 0.000 0.207 130 Q C -0.167 175.875 176.000 0.069 0.000 0.904 130 Q CA 0.183 55.961 55.803 -0.041 0.000 0.933 130 Q CB 0.487 29.213 28.738 -0.020 0.000 1.077 130 Q HN 0.815 nan 8.270 nan 0.000 0.522 131 Y N -3.008 117.266 120.300 -0.043 0.000 2.721 131 Y HA 0.294 4.844 4.550 -0.001 0.000 0.357 131 Y C -1.671 174.154 175.900 -0.125 0.000 1.183 131 Y CA -1.552 56.496 58.100 -0.087 0.000 1.231 131 Y CB 0.424 38.837 38.460 -0.078 0.000 1.390 131 Y HN -0.145 nan 8.280 nan 0.000 0.488 132 Q N 1.871 121.648 119.800 -0.040 0.000 2.373 132 Q HA 0.530 4.869 4.340 -0.001 0.000 0.255 132 Q C 0.469 176.405 176.000 -0.106 0.000 0.980 132 Q CA 0.754 56.362 55.803 -0.325 0.000 0.882 132 Q CB 1.245 29.483 28.738 -0.832 0.000 1.249 132 Q HN 1.351 nan 8.270 nan 0.000 0.438 133 G N 1.436 110.204 108.800 -0.054 0.000 2.610 133 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.304 133 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.304 133 G C -1.159 173.834 174.900 0.156 0.000 1.309 133 G CA -0.946 44.234 45.100 0.134 0.000 0.906 133 G HN 0.493 nan 8.290 nan 0.000 0.521 134 K N -0.715 119.782 120.400 0.162 0.000 2.237 134 K HA 0.479 4.798 4.320 -0.001 0.000 0.270 134 K C 0.707 177.407 176.600 0.166 0.000 1.015 134 K CA -0.317 56.043 56.287 0.123 0.000 0.949 134 K CB 0.853 33.413 32.500 0.100 0.000 0.976 134 K HN 0.630 nan 8.250 nan 0.000 0.472 135 c N 2.730 121.381 118.600 0.085 0.000 2.727 135 c HA 0.075 4.645 4.570 -0.001 0.000 0.401 135 c C 1.022 175.208 174.090 0.161 0.000 1.294 135 c CA -0.623 55.789 56.329 0.138 0.000 2.134 135 c CB -0.211 42.320 42.510 0.035 0.000 2.724 135 c HN 0.651 nan 8.230 nan 0.000 0.677 136 K N 0.000 120.515 120.400 0.192 0.000 2.780 136 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 136 K CA 0.000 56.350 56.287 0.104 0.000 0.838 136 K CB 0.000 32.550 32.500 0.084 0.000 1.064 136 K HN 0.000 nan 8.250 nan 0.000 0.543