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 1lr7_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 -3.015 111.539 114.554 0.000 0.000 2.807 65 T HA 0.523 4.872 4.350 -0.002 0.000 0.277 65 T C 0.960 175.660 174.700 -0.000 0.000 1.006 65 T CA 0.295 62.395 62.100 0.000 0.000 1.006 65 T CB 1.222 70.090 68.868 -0.000 0.000 1.274 65 T HN 0.895 nan 8.240 nan 0.000 0.569 66 c N 1.098 119.698 118.600 -0.000 0.000 2.562 66 c HA 0.410 4.979 4.570 -0.002 0.000 0.266 66 c C 1.656 175.746 174.090 -0.000 0.000 1.382 66 c CA 0.655 56.984 56.329 -0.000 0.000 1.742 66 c CB -2.025 40.485 42.510 -0.000 0.000 1.812 66 c HN 1.017 nan 8.230 nan 0.000 0.559 67 E N 0.231 120.431 120.200 -0.000 0.000 2.414 67 E HA 0.332 4.681 4.350 -0.002 0.000 0.263 67 E C 0.751 177.351 176.600 -0.000 0.000 1.000 67 E CA 0.825 57.225 56.400 -0.000 0.000 0.914 67 E CB -0.820 28.880 29.700 -0.000 0.000 0.948 67 E HN 1.026 nan 8.360 nan 0.000 0.444 68 N N -0.320 118.379 118.700 -0.000 0.000 2.863 68 N HA -0.162 4.578 4.740 -0.002 0.000 0.245 68 N C 0.616 176.125 175.510 -0.000 0.000 1.001 68 N CA 1.073 54.123 53.050 -0.000 0.000 0.901 68 N CB -2.244 36.243 38.487 -0.000 0.000 1.124 68 N HN 1.132 nan 8.380 nan 0.000 0.582 69 V N 0.697 120.611 119.914 -0.000 0.000 2.530 69 V HA 0.482 4.601 4.120 -0.002 0.000 0.282 69 V C 0.176 176.270 176.094 -0.000 0.000 1.048 69 V CA -0.160 62.140 62.300 -0.000 0.000 0.997 69 V CB 1.655 33.478 31.823 -0.000 0.000 0.987 69 V HN 0.585 nan 8.190 nan 0.000 0.477 70 D N 3.252 123.652 120.400 -0.001 0.000 2.414 70 D HA 0.293 4.932 4.640 -0.002 0.000 0.232 70 D C 0.356 176.655 176.300 -0.001 0.000 1.070 70 D CA -0.352 53.647 54.000 -0.001 0.000 0.839 70 D CB 1.411 42.210 40.800 -0.001 0.000 1.079 70 D HN 0.516 nan 8.370 nan 0.000 0.521 71 c N 3.021 121.620 118.600 -0.001 0.000 2.673 71 c HA 0.590 5.159 4.570 -0.002 0.000 0.264 71 c C 1.349 175.438 174.090 -0.002 0.000 1.304 71 c CA 0.545 56.873 56.329 -0.001 0.000 1.727 71 c CB -1.368 41.142 42.510 -0.001 0.000 1.932 71 c HN 0.887 nan 8.230 nan 0.000 0.563 72 G N 1.671 110.470 108.800 -0.002 0.000 2.660 72 G HA2 -0.091 3.869 3.960 -0.002 0.000 0.215 72 G HA3 -0.091 3.869 3.960 -0.002 0.000 0.215 72 G C -2.801 172.097 174.900 -0.003 0.000 1.345 72 G CA -0.681 44.417 45.100 -0.002 0.000 0.877 72 G HN 0.154 nan 8.290 nan 0.000 0.549 73 P HA 0.404 nan 4.420 nan 0.000 0.271 73 P C 1.002 178.299 177.300 -0.005 0.000 1.216 73 P CA 1.594 64.692 63.100 -0.004 0.000 0.771 73 P CB 0.731 32.428 31.700 -0.005 0.000 0.864 74 G N 1.885 110.683 108.800 -0.005 0.000 2.155 74 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.257 74 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.257 74 G C 0.027 174.925 174.900 -0.005 0.000 0.983 74 G CA 0.319 45.416 45.100 -0.006 0.000 0.676 74 G HN 0.638 nan 8.290 nan 0.000 0.528 75 K N -0.643 119.755 120.400 -0.003 0.000 2.482 75 K HA 0.812 5.132 4.320 -0.002 0.000 0.257 75 K C -0.146 176.453 176.600 -0.002 0.000 0.969 75 K CA -0.192 56.094 56.287 -0.002 0.000 0.842 75 K CB 2.075 34.574 32.500 -0.002 0.000 1.359 75 K HN 0.513 nan 8.250 nan 0.000 0.441 76 K N 0.193 120.593 120.400 -0.001 0.000 2.509 76 K HA 0.474 4.793 4.320 -0.002 0.000 0.266 76 K C -1.259 175.341 176.600 -0.000 0.000 0.987 76 K CA -0.722 55.564 56.287 -0.001 0.000 0.868 76 K CB 1.575 34.074 32.500 -0.001 0.000 1.421 76 K HN 0.762 nan 8.250 nan 0.000 0.444 77 c N 1.565 120.164 118.600 -0.000 0.000 2.435 77 c HA 0.941 5.510 4.570 -0.002 0.000 0.375 77 c C 0.556 174.646 174.090 0.000 0.000 1.281 77 c CA 0.528 56.858 56.329 -0.000 0.000 1.963 77 c CB -0.605 41.905 42.510 -0.000 0.000 2.490 77 c HN 1.225 nan 8.230 nan 0.000 0.557 78 R N 6.278 126.778 120.500 0.000 0.000 2.673 78 R HA 0.772 5.111 4.340 -0.002 0.000 0.281 78 R C -0.903 175.397 176.300 0.001 0.000 0.991 78 R CA -0.612 55.488 56.100 0.000 0.000 0.896 78 R CB 1.042 31.342 30.300 0.001 0.000 1.201 78 R HN 0.780 nan 8.270 nan 0.000 0.457 79 M N 3.663 123.263 119.600 0.000 0.000 2.162 79 M HA 0.235 4.714 4.480 -0.002 0.000 0.356 79 M C -0.091 176.210 176.300 0.001 0.000 1.303 79 M CA -0.923 54.377 55.300 0.000 0.000 1.116 79 M CB 0.754 33.354 32.600 0.000 0.000 1.632 79 M HN 0.993 nan 8.290 nan 0.000 0.469 80 N N 2.906 121.606 118.700 0.001 0.000 2.495 80 N HA 0.331 5.070 4.740 -0.002 0.000 0.294 80 N C 0.564 176.074 175.510 0.001 0.000 1.276 80 N CA -0.157 52.893 53.050 0.001 0.000 0.973 80 N CB 0.072 38.560 38.487 0.001 0.000 1.143 80 N HN 0.452 nan 8.380 nan 0.000 0.589 81 K N -1.096 119.305 120.400 0.001 0.000 2.525 81 K HA 0.026 4.345 4.320 -0.002 0.000 0.192 81 K C 1.326 177.927 176.600 0.001 0.000 1.029 81 K CA 0.682 56.969 56.287 0.001 0.000 1.029 81 K CB -0.835 31.666 32.500 0.001 0.000 0.814 81 K HN 0.473 nan 8.250 nan 0.000 0.503 82 K N 0.884 121.285 120.400 0.001 0.000 2.372 82 K HA 0.125 4.444 4.320 -0.002 0.000 0.200 82 K C -0.131 176.469 176.600 0.001 0.000 1.022 82 K CA 0.025 56.312 56.287 0.001 0.000 1.125 82 K CB -0.077 32.424 32.500 0.001 0.000 0.855 82 K HN 0.694 nan 8.250 nan 0.000 0.524 83 N N 0.319 119.019 118.700 0.001 0.000 2.776 83 N HA -0.132 4.607 4.740 -0.002 0.000 0.249 83 N C -1.050 174.460 175.510 0.000 0.000 1.111 83 N CA 0.884 53.934 53.050 0.000 0.000 0.711 83 N CB -1.400 37.087 38.487 0.000 0.000 1.065 83 N HN 0.231 nan 8.380 nan 0.000 0.556 84 K N -0.039 120.362 120.400 0.001 0.000 2.259 84 K HA 0.592 4.911 4.320 -0.002 0.000 0.252 84 K C -2.488 174.112 176.600 0.001 0.000 0.936 84 K CA -1.389 54.898 56.287 0.001 0.000 0.810 84 K CB 2.458 34.959 32.500 0.001 0.000 1.143 84 K HN -0.038 nan 8.250 nan 0.000 0.427 85 P HA 0.350 nan 4.420 nan 0.000 0.281 85 P C -0.715 176.586 177.300 0.000 0.000 1.252 85 P CA -0.433 62.667 63.100 0.000 0.000 0.778 85 P CB 0.573 32.273 31.700 0.000 0.000 0.895 86 R N 2.102 122.602 120.500 0.001 0.000 2.750 86 R HA 0.459 4.799 4.340 -0.002 0.000 0.281 86 R C -0.938 175.363 176.300 0.001 0.000 0.972 86 R CA -0.643 55.457 56.100 0.001 0.000 0.912 86 R CB 1.645 31.945 30.300 0.001 0.000 1.187 86 R HN 0.446 nan 8.270 nan 0.000 0.464 87 c N 2.664 121.265 118.600 0.000 0.000 2.347 87 c HA 0.512 5.081 4.570 -0.002 0.000 0.353 87 c C 0.544 174.634 174.090 0.000 0.000 1.273 87 c CA -0.611 55.718 56.329 0.000 0.000 1.861 87 c CB 0.242 42.751 42.510 -0.000 0.000 2.420 87 c HN 0.529 nan 8.230 nan 0.000 0.542 88 V N 1.636 121.550 119.914 0.000 0.000 2.735 88 V HA 0.534 4.653 4.120 -0.002 0.000 0.310 88 V C -0.026 176.068 176.094 0.000 0.000 1.061 88 V CA -0.831 61.469 62.300 0.001 0.000 0.913 88 V CB 0.753 32.577 31.823 0.002 0.000 1.005 88 V HN 0.901 nan 8.190 nan 0.000 0.428 89 c N 4.260 122.860 118.600 0.000 0.000 2.519 89 c HA 0.535 5.104 4.570 -0.002 0.000 0.402 89 c C 1.032 175.122 174.090 -0.000 0.000 1.475 89 c CA 0.953 57.281 56.329 -0.001 0.000 1.504 89 c CB -1.224 41.285 42.510 -0.001 0.000 2.454 89 c HN 1.383 nan 8.230 nan 0.000 0.615 90 A N 6.223 129.042 122.820 -0.002 0.000 3.307 90 A HA 0.490 4.809 4.320 -0.002 0.000 0.289 90 A C -2.314 175.269 177.584 -0.002 0.000 1.138 90 A CA -0.683 51.354 52.037 -0.001 0.000 0.860 90 A CB 0.098 19.098 19.000 -0.000 0.000 1.318 90 A HN 0.698 nan 8.150 nan 0.000 0.551 91 P HA 0.124 nan 4.420 nan 0.000 0.268 91 P C -0.767 176.532 177.300 -0.002 0.000 1.205 91 P CA 0.279 63.377 63.100 -0.005 0.000 0.771 91 P CB 0.802 32.497 31.700 -0.008 0.000 0.858 92 D N 2.171 122.571 120.400 -0.001 0.000 2.344 92 D HA 0.028 4.667 4.640 -0.002 0.000 0.253 92 D C 0.680 176.981 176.300 0.001 0.000 1.255 92 D CA -0.305 53.695 54.000 -0.000 0.000 0.894 92 D CB 0.050 40.850 40.800 0.000 0.000 1.067 92 D HN 0.225 nan 8.370 nan 0.000 0.492 93 c N 2.111 120.711 118.600 0.000 0.000 2.432 93 c HA -0.111 4.458 4.570 -0.002 0.000 0.280 93 c C 2.641 176.732 174.090 0.001 0.000 1.353 93 c CA 0.918 57.247 56.329 0.001 0.000 1.766 93 c CB -1.276 41.232 42.510 -0.003 0.000 1.924 93 c HN 0.764 nan 8.230 nan 0.000 0.509 94 S N 1.669 117.369 115.700 -0.000 0.000 2.507 94 S HA -0.086 4.383 4.470 -0.002 0.000 0.235 94 S C 1.264 175.867 174.600 0.006 0.000 0.988 94 S CA 1.178 59.379 58.200 0.000 0.000 0.944 94 S CB -0.545 62.654 63.200 -0.001 0.000 0.762 94 S HN 0.631 nan 8.310 nan 0.000 0.526 95 N N 1.162 119.867 118.700 0.008 0.000 2.422 95 N HA 0.278 5.017 4.740 -0.002 0.000 0.181 95 N C 0.055 175.579 175.510 0.022 0.000 1.080 95 N CA 0.278 53.336 53.050 0.013 0.000 0.893 95 N CB -0.103 38.390 38.487 0.010 0.000 0.973 95 N HN 0.528 nan 8.380 nan 0.000 0.456 96 I N 1.101 121.686 120.570 0.026 0.000 2.342 96 I HA 0.041 4.211 4.170 -0.002 0.000 0.291 96 I C 1.581 177.733 176.117 0.057 0.000 1.010 96 I CA -0.225 61.103 61.300 0.047 0.000 1.308 96 I CB 1.499 39.527 38.000 0.047 0.000 1.400 96 I HN 0.025 nan 8.210 nan 0.000 0.488 97 T N 2.021 116.629 114.554 0.090 0.000 2.976 97 T HA -0.075 4.274 4.350 -0.002 0.000 0.257 97 T C 0.563 175.358 174.700 0.158 0.000 1.051 97 T CA 0.048 62.209 62.100 0.101 0.000 1.141 97 T CB 0.054 68.982 68.868 0.101 0.000 0.881 97 T HN 0.601 nan 8.240 nan 0.000 0.461 98 W N 2.498 123.802 121.300 0.005 0.000 2.311 98 W HA 0.309 4.969 4.660 0.000 0.000 0.310 98 W C -0.194 176.331 176.519 0.010 0.000 1.274 98 W CA -0.919 56.432 57.345 0.009 0.000 1.215 98 W CB 0.820 30.287 29.460 0.012 0.000 1.227 98 W HN -0.014 nan 8.180 nan 0.000 0.523 99 K N 4.122 124.113 120.400 -0.681 0.000 2.358 99 K HA 0.179 4.499 4.320 -0.002 0.000 0.200 99 K C 0.914 177.085 176.600 -0.716 0.000 1.030 99 K CA -0.004 55.959 56.287 -0.540 0.000 1.097 99 K CB 0.805 33.112 32.500 -0.321 0.000 0.862 99 K HN 0.536 nan 8.250 nan 0.000 0.534 100 G N 2.773 110.727 108.800 -1.409 0.000 2.532 100 G HA2 0.324 4.283 3.960 -0.002 0.000 0.291 100 G HA3 0.324 4.283 3.960 -0.002 0.000 0.291 100 G C -2.638 172.188 174.900 -0.123 0.000 1.349 100 G CA -1.123 43.534 45.100 -0.738 0.000 1.038 100 G HN -0.120 nan 8.290 nan 0.000 0.518 101 P HA 0.302 nan 4.420 nan 0.000 0.272 101 P C -0.216 177.325 177.300 0.402 0.000 1.230 101 P CA -0.144 63.089 63.100 0.223 0.000 0.788 101 P CB 1.303 33.094 31.700 0.152 0.000 0.949 102 V N -1.521 118.558 119.914 0.276 0.000 3.040 102 V HA 0.559 4.678 4.120 -0.002 0.000 0.312 102 V C -0.852 175.280 176.094 0.063 0.000 1.115 102 V CA -1.022 61.388 62.300 0.183 0.000 0.998 102 V CB 1.712 33.632 31.823 0.162 0.000 1.042 102 V HN 0.734 nan 8.190 nan 0.000 0.433 103 c N 2.934 121.444 118.600 -0.150 0.000 2.255 103 c HA 0.849 5.418 4.570 -0.002 0.000 0.326 103 c C 1.026 174.980 174.090 -0.226 0.000 1.258 103 c CA 0.454 56.585 56.329 -0.331 0.000 1.676 103 c CB -0.651 41.236 42.510 -1.038 0.000 2.314 103 c HN 1.438 nan 8.230 nan 0.000 0.509 104 G N 4.067 112.871 108.800 0.007 0.000 2.537 104 G HA2 0.384 4.343 3.960 -0.002 0.000 0.273 104 G HA3 0.384 4.343 3.960 -0.002 0.000 0.273 104 G C 0.527 175.412 174.900 -0.025 0.000 1.189 104 G CA -0.539 44.573 45.100 0.019 0.000 0.881 104 G HN 0.830 nan 8.290 nan 0.000 0.535 105 L N 0.347 121.555 121.223 -0.024 0.000 2.456 105 L HA 0.017 4.357 4.340 -0.002 0.000 0.224 105 L C 2.036 178.918 176.870 0.019 0.000 1.148 105 L CA 1.595 56.432 54.840 -0.005 0.000 0.825 105 L CB -0.309 41.744 42.059 -0.011 0.000 0.937 105 L HN 0.682 nan 8.230 nan 0.000 0.450 106 D N -1.814 118.613 120.400 0.046 0.000 2.340 106 D HA 0.102 4.741 4.640 -0.002 0.000 0.220 106 D C 1.598 177.926 176.300 0.048 0.000 1.039 106 D CA 0.663 54.697 54.000 0.057 0.000 0.866 106 D CB -0.326 40.529 40.800 0.091 0.000 0.913 106 D HN 0.256 nan 8.370 nan 0.000 0.523 107 G N 0.029 108.849 108.800 0.033 0.000 2.162 107 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.260 107 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.260 107 G C 0.029 174.929 174.900 -0.000 0.000 0.976 107 G CA 0.146 45.256 45.100 0.017 0.000 0.655 107 G HN 0.335 nan 8.290 nan 0.000 0.533 108 K N 0.974 121.381 120.400 0.011 0.000 2.164 108 K HA 0.607 4.927 4.320 -0.002 0.000 0.258 108 K C 0.297 176.834 176.600 -0.105 0.000 0.951 108 K CA -0.453 55.785 56.287 -0.081 0.000 0.844 108 K CB 1.277 33.671 32.500 -0.177 0.000 1.099 108 K HN 0.089 nan 8.250 nan 0.000 0.435 109 T N 2.687 117.143 114.554 -0.163 0.000 2.884 109 T HA 0.267 4.617 4.350 -0.002 0.000 0.298 109 T C -0.411 174.112 174.700 -0.295 0.000 0.998 109 T CA 0.139 62.172 62.100 -0.112 0.000 1.124 109 T CB -0.022 68.805 68.868 -0.067 0.000 0.931 109 T HN 0.174 nan 8.240 nan 0.000 0.531 110 Y N 1.970 122.265 120.300 -0.008 0.000 2.377 110 Y HA 0.316 4.865 4.550 -0.002 0.000 0.339 110 Y C 1.698 177.611 175.900 0.021 0.000 1.011 110 Y CA -1.426 56.676 58.100 0.005 0.000 1.093 110 Y CB 1.291 39.754 38.460 0.004 0.000 1.201 110 Y HN 0.573 nan 8.280 nan 0.000 0.455 111 R N 0.813 121.374 120.500 0.102 0.000 2.159 111 R HA -0.132 4.207 4.340 -0.002 0.000 0.237 111 R C -0.614 175.728 176.300 0.070 0.000 1.131 111 R CA 1.604 57.742 56.100 0.062 0.000 0.982 111 R CB -0.514 29.805 30.300 0.031 0.000 0.868 111 R HN 0.774 nan 8.270 nan 0.000 0.453 112 N N -1.489 117.274 118.700 0.106 0.000 2.825 112 N HA -0.004 4.735 4.740 -0.002 0.000 0.253 112 N C -0.344 175.237 175.510 0.119 0.000 1.426 112 N CA -0.861 52.236 53.050 0.078 0.000 0.851 112 N CB 1.105 39.595 38.487 0.005 0.000 1.470 112 N HN -0.012 nan 8.380 nan 0.000 0.517 113 E N -0.516 119.755 120.200 0.118 0.000 2.150 113 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 113 E C 0.972 177.589 176.600 0.028 0.000 0.985 113 E CA 1.070 57.528 56.400 0.096 0.000 0.814 113 E CB -0.081 29.715 29.700 0.160 0.000 0.752 113 E HN 0.585 nan 8.360 nan 0.000 0.466 114 c N 0.101 118.718 118.600 0.029 0.000 2.425 114 c HA -0.033 4.536 4.570 -0.002 0.000 0.277 114 c C 2.808 176.903 174.090 0.008 0.000 1.280 114 c CA 1.212 57.547 56.329 0.010 0.000 1.744 114 c CB -1.054 41.462 42.510 0.010 0.000 1.989 114 c HN 0.625 nan 8.230 nan 0.000 0.491 115 A N -0.297 122.548 122.820 0.042 0.000 1.930 115 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 115 A C 2.128 179.720 177.584 0.014 0.000 1.175 115 A CA 1.705 53.793 52.037 0.084 0.000 0.627 115 A CB -0.708 18.397 19.000 0.176 0.000 0.815 115 A HN 0.700 nan 8.150 nan 0.000 0.443 116 L N -0.551 120.584 121.223 -0.147 0.000 2.017 116 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 116 L C 2.331 179.017 176.870 -0.307 0.000 1.073 116 L CA 1.476 55.974 54.840 -0.570 0.000 0.745 116 L CB -0.223 41.504 42.059 -0.554 0.000 0.894 116 L HN 0.398 nan 8.230 nan 0.000 0.432 117 L N -0.177 120.956 121.223 -0.151 0.000 2.141 117 L HA -0.231 4.108 4.340 -0.002 0.000 0.209 117 L C 2.639 179.468 176.870 -0.068 0.000 1.094 117 L CA 1.399 56.182 54.840 -0.095 0.000 0.763 117 L CB -0.482 41.546 42.059 -0.052 0.000 0.908 117 L HN 0.309 nan 8.230 nan 0.000 0.437 118 K N 0.358 120.729 120.400 -0.048 0.000 2.057 118 K HA -0.155 4.164 4.320 -0.002 0.000 0.206 118 K C 2.172 178.761 176.600 -0.019 0.000 1.050 118 K CA 1.236 57.511 56.287 -0.019 0.000 0.935 118 K CB -0.076 32.427 32.500 0.005 0.000 0.715 118 K HN 0.244 nan 8.250 nan 0.000 0.439 119 A N 1.638 124.440 122.820 -0.030 0.000 1.933 119 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 119 A C 2.138 179.698 177.584 -0.040 0.000 1.175 119 A CA 1.554 53.585 52.037 -0.010 0.000 0.628 119 A CB -0.618 18.398 19.000 0.026 0.000 0.814 119 A HN 0.394 nan 8.150 nan 0.000 0.444 120 R N -0.502 119.945 120.500 -0.088 0.000 2.083 120 R HA -0.201 4.138 4.340 -0.002 0.000 0.237 120 R C 2.337 178.615 176.300 -0.037 0.000 1.137 120 R CA 2.022 58.080 56.100 -0.070 0.000 0.951 120 R CB -0.923 29.324 30.300 -0.088 0.000 0.851 120 R HN 0.591 nan 8.270 nan 0.000 0.434 121 c N 0.946 119.526 118.600 -0.032 0.000 2.446 121 c HA 0.004 4.574 4.570 -0.002 0.000 0.277 121 c C 2.390 176.474 174.090 -0.009 0.000 1.275 121 c CA 0.954 57.272 56.329 -0.019 0.000 1.727 121 c CB -0.548 41.952 42.510 -0.016 0.000 2.010 121 c HN 0.480 nan 8.230 nan 0.000 0.486 122 K N -0.092 120.305 120.400 -0.005 0.000 2.098 122 K HA 0.072 4.391 4.320 -0.002 0.000 0.203 122 K C 2.131 178.735 176.600 0.006 0.000 1.051 122 K CA 1.814 58.103 56.287 0.003 0.000 0.957 122 K CB -0.113 32.394 32.500 0.011 0.000 0.738 122 K HN 0.642 nan 8.250 nan 0.000 0.447 123 E N 0.617 120.821 120.200 0.007 0.000 2.505 123 E HA 0.091 4.440 4.350 -0.002 0.000 0.212 123 E C 0.175 176.780 176.600 0.008 0.000 0.825 123 E CA -0.133 56.274 56.400 0.012 0.000 1.333 123 E CB 0.588 30.302 29.700 0.024 0.000 1.319 123 E HN 0.182 nan 8.360 nan 0.000 0.658 124 Q N 0.552 120.353 119.800 0.000 0.000 2.771 124 Q HA 0.223 4.562 4.340 -0.002 0.000 0.247 124 Q C -2.174 173.816 176.000 -0.018 0.000 0.986 124 Q CA -1.795 54.005 55.803 -0.004 0.000 0.713 124 Q CB 2.302 31.040 28.738 -0.001 0.000 1.241 124 Q HN 0.196 nan 8.270 nan 0.000 0.488 125 P HA -0.161 nan 4.420 nan 0.000 0.222 125 P C 0.411 177.698 177.300 -0.021 0.000 1.147 125 P CA 1.142 64.232 63.100 -0.017 0.000 0.790 125 P CB 0.544 32.237 31.700 -0.011 0.000 0.780 126 E N -0.723 119.466 120.200 -0.018 0.000 2.479 126 E HA 0.075 4.424 4.350 -0.002 0.000 0.193 126 E C 0.682 177.265 176.600 -0.028 0.000 1.049 126 E CA -0.504 55.885 56.400 -0.018 0.000 0.870 126 E CB -0.414 29.280 29.700 -0.010 0.000 0.944 126 E HN 0.221 nan 8.360 nan 0.000 0.492 127 L N 1.892 123.090 121.223 -0.042 0.000 2.455 127 L HA 0.043 4.382 4.340 -0.002 0.000 0.272 127 L C -0.093 176.727 176.870 -0.084 0.000 1.174 127 L CA 0.258 55.058 54.840 -0.066 0.000 0.869 127 L CB 0.572 42.568 42.059 -0.105 0.000 1.130 127 L HN -0.264 nan 8.230 nan 0.000 0.474 128 E N 2.189 122.341 120.200 -0.079 0.000 2.429 128 E HA 0.480 4.830 4.350 -0.002 0.000 0.276 128 E C -1.144 175.404 176.600 -0.087 0.000 0.953 128 E CA -0.876 55.478 56.400 -0.077 0.000 0.787 128 E CB 1.959 31.632 29.700 -0.046 0.000 1.307 128 E HN 0.463 nan 8.360 nan 0.000 0.458 129 V N 2.467 122.333 119.914 -0.080 0.000 2.479 129 V HA 0.050 4.169 4.120 -0.002 0.000 0.281 129 V C 1.580 177.635 176.094 -0.066 0.000 1.031 129 V CA 0.833 63.084 62.300 -0.081 0.000 1.038 129 V CB 0.654 32.437 31.823 -0.066 0.000 0.981 129 V HN 0.831 nan 8.190 nan 0.000 0.478 130 Q N 5.099 124.843 119.800 -0.092 0.000 2.339 130 Q HA 0.145 4.484 4.340 -0.002 0.000 0.205 130 Q C -0.006 176.054 176.000 0.101 0.000 0.925 130 Q CA 0.379 56.176 55.803 -0.011 0.000 0.898 130 Q CB 0.514 29.260 28.738 0.013 0.000 1.013 130 Q HN 0.803 nan 8.270 nan 0.000 0.504 131 Y N -1.995 118.278 120.300 -0.046 0.000 2.604 131 Y HA 0.439 4.988 4.550 -0.002 0.000 0.331 131 Y C -1.363 174.470 175.900 -0.113 0.000 1.158 131 Y CA -1.580 56.468 58.100 -0.087 0.000 1.056 131 Y CB 0.752 39.173 38.460 -0.065 0.000 1.330 131 Y HN -0.162 nan 8.280 nan 0.000 0.457 132 Q N 1.639 121.406 119.800 -0.055 0.000 2.368 132 Q HA 0.555 4.894 4.340 -0.002 0.000 0.237 132 Q C 0.411 176.447 176.000 0.061 0.000 0.987 132 Q CA 0.382 56.046 55.803 -0.231 0.000 0.896 132 Q CB 1.240 29.425 28.738 -0.922 0.000 1.241 132 Q HN 1.294 nan 8.270 nan 0.000 0.485 133 G N 0.924 109.854 108.800 0.216 0.000 2.698 133 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.225 133 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.225 133 G C -1.111 173.908 174.900 0.198 0.000 1.345 133 G CA -0.855 44.413 45.100 0.279 0.000 0.871 133 G HN 0.495 nan 8.290 nan 0.000 0.540 134 K N -0.761 119.744 120.400 0.175 0.000 2.295 134 K HA 0.427 4.746 4.320 -0.002 0.000 0.270 134 K C 0.659 177.347 176.600 0.146 0.000 1.011 134 K CA -0.191 56.167 56.287 0.119 0.000 0.953 134 K CB 0.637 33.194 32.500 0.096 0.000 0.956 134 K HN 0.616 nan 8.250 nan 0.000 0.477 135 c N 2.907 121.539 118.600 0.054 0.000 2.676 135 c HA 0.107 4.676 4.570 -0.002 0.000 0.416 135 c C 0.922 175.109 174.090 0.161 0.000 1.299 135 c CA -0.700 55.684 56.329 0.093 0.000 2.048 135 c CB -0.192 42.317 42.510 -0.002 0.000 2.713 135 c HN 0.627 nan 8.230 nan 0.000 0.624 136 K N 0.000 120.538 120.400 0.231 0.000 2.780 136 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 136 K CA 0.000 56.367 56.287 0.133 0.000 0.838 136 K CB 0.000 32.572 32.500 0.120 0.000 1.064 136 K HN 0.000 nan 8.250 nan 0.000 0.543