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 1lr8_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 -3.294 111.260 114.554 0.000 0.000 2.807 65 T HA 0.480 4.829 4.350 -0.001 0.000 0.277 65 T C 0.923 175.623 174.700 0.000 0.000 1.006 65 T CA 0.294 62.394 62.100 0.000 0.000 1.006 65 T CB 1.354 70.222 68.868 0.000 0.000 1.274 65 T HN 0.404 nan 8.240 nan 0.000 0.569 66 c N 1.608 120.208 118.600 0.000 0.000 2.507 66 c HA 0.458 5.027 4.570 -0.001 0.000 0.301 66 c C 1.491 175.581 174.090 0.000 0.000 1.351 66 c CA 0.428 56.758 56.329 0.000 0.000 1.650 66 c CB -2.547 39.963 42.510 0.000 0.000 1.676 66 c HN 0.975 nan 8.230 nan 0.000 0.594 67 E N 0.982 121.182 120.200 0.000 0.000 2.316 67 E HA 0.230 4.579 4.350 -0.001 0.000 0.275 67 E C 0.682 177.282 176.600 0.000 0.000 1.029 67 E CA -0.339 56.061 56.400 0.000 0.000 0.871 67 E CB -0.070 29.630 29.700 0.000 0.000 1.022 67 E HN 0.583 nan 8.360 nan 0.000 0.418 68 N N -0.093 118.607 118.700 -0.000 0.000 2.714 68 N HA -0.148 4.591 4.740 -0.001 0.000 0.250 68 N C -0.484 175.026 175.510 -0.000 0.000 1.117 68 N CA 1.030 54.080 53.050 -0.000 0.000 0.719 68 N CB -1.784 36.703 38.487 -0.000 0.000 1.081 68 N HN 0.456 nan 8.380 nan 0.000 0.557 69 V N 0.310 120.224 119.914 -0.000 0.000 2.394 69 V HA 0.554 4.673 4.120 -0.001 0.000 0.282 69 V C 0.550 176.644 176.094 -0.000 0.000 1.031 69 V CA -0.062 62.238 62.300 -0.000 0.000 0.881 69 V CB 1.554 33.377 31.823 0.000 0.000 0.982 69 V HN 0.323 nan 8.190 nan 0.000 0.451 70 D N 2.514 122.914 120.400 -0.000 0.000 2.441 70 D HA 0.340 4.979 4.640 -0.001 0.000 0.231 70 D C 0.593 176.893 176.300 -0.000 0.000 1.073 70 D CA -0.302 53.698 54.000 -0.000 0.000 0.850 70 D CB 1.324 42.124 40.800 -0.000 0.000 1.062 70 D HN 0.752 nan 8.370 nan 0.000 0.524 71 c N 1.867 120.467 118.600 -0.001 0.000 2.539 71 c HA 0.625 5.194 4.570 -0.001 0.000 0.268 71 c C 1.918 176.008 174.090 -0.001 0.000 1.395 71 c CA 0.730 57.058 56.329 -0.001 0.000 1.757 71 c CB -1.309 41.201 42.510 -0.000 0.000 1.851 71 c HN 1.313 nan 8.230 nan 0.000 0.545 72 G N 1.381 110.181 108.800 -0.001 0.000 2.627 72 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.214 72 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.214 72 G C -2.810 172.089 174.900 -0.002 0.000 1.331 72 G CA -0.553 44.546 45.100 -0.002 0.000 0.891 72 G HN 0.169 nan 8.290 nan 0.000 0.539 73 P HA 0.444 nan 4.420 nan 0.000 0.279 73 P C 0.932 178.230 177.300 -0.004 0.000 1.239 73 P CA 1.409 64.508 63.100 -0.003 0.000 0.789 73 P CB 0.916 32.614 31.700 -0.004 0.000 0.933 74 G N 2.006 110.804 108.800 -0.004 0.000 2.168 74 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.263 74 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.263 74 G C -0.005 174.893 174.900 -0.003 0.000 0.977 74 G CA 0.191 45.288 45.100 -0.005 0.000 0.659 74 G HN 0.641 nan 8.290 nan 0.000 0.533 75 K N -0.019 120.380 120.400 -0.002 0.000 2.422 75 K HA 0.571 4.891 4.320 -0.001 0.000 0.251 75 K C 0.016 176.615 176.600 -0.001 0.000 0.933 75 K CA -0.832 55.454 56.287 -0.001 0.000 0.798 75 K CB 2.233 34.733 32.500 -0.001 0.000 1.238 75 K HN 0.402 nan 8.250 nan 0.000 0.428 76 K N -0.301 120.099 120.400 -0.000 0.000 2.395 76 K HA 0.538 4.858 4.320 -0.001 0.000 0.245 76 K C -1.037 175.563 176.600 0.000 0.000 1.017 76 K CA -0.839 55.448 56.287 0.000 0.000 0.852 76 K CB 1.782 34.282 32.500 0.000 0.000 1.311 76 K HN 0.549 nan 8.250 nan 0.000 0.452 77 c N 1.061 119.661 118.600 0.000 0.000 2.319 77 c HA 0.609 5.179 4.570 -0.001 0.000 0.335 77 c C -0.711 173.379 174.090 0.001 0.000 1.274 77 c CA -0.253 56.077 56.329 0.000 0.000 1.806 77 c CB -0.213 42.297 42.510 0.000 0.000 2.329 77 c HN 0.857 nan 8.230 nan 0.000 0.524 78 R N 5.275 125.776 120.500 0.001 0.000 2.626 78 R HA 0.458 4.798 4.340 -0.001 0.000 0.274 78 R C -1.094 175.207 176.300 0.001 0.000 1.031 78 R CA -0.825 55.275 56.100 0.001 0.000 0.898 78 R CB 1.641 31.942 30.300 0.001 0.000 1.222 78 R HN 0.597 nan 8.270 nan 0.000 0.455 79 M N 3.298 122.899 119.600 0.001 0.000 2.146 79 M HA 0.110 4.589 4.480 -0.001 0.000 0.352 79 M C 0.273 176.574 176.300 0.001 0.000 1.343 79 M CA -0.367 54.933 55.300 0.001 0.000 1.115 79 M CB -0.035 32.566 32.600 0.001 0.000 1.657 79 M HN 0.605 nan 8.290 nan 0.000 0.471 80 N N 3.569 122.270 118.700 0.001 0.000 2.374 80 N HA 0.142 4.881 4.740 -0.001 0.000 0.284 80 N C 0.318 175.829 175.510 0.001 0.000 1.280 80 N CA -0.248 52.803 53.050 0.001 0.000 0.963 80 N CB 0.497 38.985 38.487 0.002 0.000 1.141 80 N HN 0.167 nan 8.380 nan 0.000 0.565 81 K N -1.550 118.851 120.400 0.001 0.000 2.504 81 K HA 0.019 4.338 4.320 -0.001 0.000 0.195 81 K C 0.923 177.523 176.600 0.001 0.000 1.036 81 K CA 1.044 57.331 56.287 0.001 0.000 0.984 81 K CB -1.002 31.498 32.500 0.001 0.000 0.788 81 K HN 0.779 nan 8.250 nan 0.000 0.488 82 K N 0.355 120.755 120.400 0.001 0.000 2.414 82 K HA 0.166 4.485 4.320 -0.001 0.000 0.204 82 K C 0.279 176.879 176.600 0.001 0.000 1.026 82 K CA 0.245 56.532 56.287 0.001 0.000 1.108 82 K CB -0.506 31.995 32.500 0.001 0.000 0.855 82 K HN 0.220 nan 8.250 nan 0.000 0.517 83 N N 0.202 118.903 118.700 0.001 0.000 2.776 83 N HA -0.136 4.604 4.740 -0.001 0.000 0.250 83 N C -0.959 174.551 175.510 0.001 0.000 1.112 83 N CA 1.110 54.161 53.050 0.001 0.000 0.733 83 N CB -1.294 37.193 38.487 0.001 0.000 1.097 83 N HN 0.724 nan 8.380 nan 0.000 0.558 84 K N 0.312 120.713 120.400 0.001 0.000 2.138 84 K HA 0.445 4.764 4.320 -0.001 0.000 0.263 84 K C -2.522 174.078 176.600 0.001 0.000 0.965 84 K CA -1.731 54.556 56.287 0.001 0.000 0.868 84 K CB 1.337 33.837 32.500 0.001 0.000 1.083 84 K HN -0.046 nan 8.250 nan 0.000 0.443 85 P HA 0.174 nan 4.420 nan 0.000 0.276 85 P C -0.868 176.432 177.300 0.001 0.000 1.235 85 P CA -0.286 62.814 63.100 0.001 0.000 0.772 85 P CB 0.723 32.423 31.700 0.001 0.000 0.871 86 R N 2.332 122.833 120.500 0.001 0.000 2.686 86 R HA 0.383 4.722 4.340 -0.001 0.000 0.283 86 R C -0.917 175.384 176.300 0.001 0.000 0.978 86 R CA -0.657 55.444 56.100 0.001 0.000 0.897 86 R CB 1.359 31.660 30.300 0.002 0.000 1.192 86 R HN 0.437 nan 8.270 nan 0.000 0.457 87 c N 3.228 121.829 118.600 0.001 0.000 2.482 87 c HA 0.411 4.981 4.570 -0.001 0.000 0.378 87 c C 0.931 175.022 174.090 0.001 0.000 1.284 87 c CA -0.664 55.665 56.329 0.001 0.000 1.826 87 c CB -0.429 42.081 42.510 0.000 0.000 2.473 87 c HN 0.494 nan 8.230 nan 0.000 0.562 88 V N 1.636 121.551 119.914 0.001 0.000 2.815 88 V HA 0.573 4.693 4.120 -0.001 0.000 0.314 88 V C 0.059 176.153 176.094 0.001 0.000 1.064 88 V CA -0.895 61.406 62.300 0.002 0.000 0.952 88 V CB 0.892 32.716 31.823 0.003 0.000 1.020 88 V HN 0.862 nan 8.190 nan 0.000 0.439 89 c N 3.604 122.205 118.600 0.002 0.000 2.638 89 c HA 0.621 5.190 4.570 -0.001 0.000 0.410 89 c C 0.911 175.002 174.090 0.001 0.000 1.404 89 c CA 0.775 57.104 56.329 0.001 0.000 1.651 89 c CB -1.097 41.414 42.510 0.001 0.000 2.495 89 c HN 1.317 nan 8.230 nan 0.000 0.606 90 A N 6.492 129.312 122.820 -0.000 0.000 3.158 90 A HA 0.517 4.836 4.320 -0.001 0.000 0.302 90 A C -2.309 175.274 177.584 -0.001 0.000 1.162 90 A CA -0.707 51.331 52.037 0.001 0.000 0.824 90 A CB 0.245 19.245 19.000 0.001 0.000 1.322 90 A HN 0.710 nan 8.150 nan 0.000 0.510 91 P HA 0.104 nan 4.420 nan 0.000 0.271 91 P C -0.841 176.459 177.300 -0.000 0.000 1.218 91 P CA 0.123 63.222 63.100 -0.003 0.000 0.780 91 P CB 0.929 32.625 31.700 -0.006 0.000 0.901 92 D N 1.908 122.308 120.400 0.000 0.000 2.402 92 D HA 0.036 4.676 4.640 -0.001 0.000 0.235 92 D C 0.780 177.082 176.300 0.003 0.000 1.226 92 D CA -0.240 53.761 54.000 0.001 0.000 0.918 92 D CB -0.108 40.693 40.800 0.002 0.000 1.043 92 D HN 0.221 nan 8.370 nan 0.000 0.506 93 c N 1.774 120.375 118.600 0.002 0.000 2.419 93 c HA -0.125 4.445 4.570 -0.001 0.000 0.283 93 c C 2.639 176.731 174.090 0.003 0.000 1.373 93 c CA 0.854 57.185 56.329 0.003 0.000 1.781 93 c CB -1.334 41.176 42.510 -0.000 0.000 1.886 93 c HN 0.713 nan 8.230 nan 0.000 0.520 94 S N 1.074 116.774 115.700 0.001 0.000 2.555 94 S HA -0.093 4.377 4.470 -0.001 0.000 0.230 94 S C 1.119 175.723 174.600 0.006 0.000 0.978 94 S CA 1.215 59.416 58.200 0.001 0.000 0.934 94 S CB -0.964 62.236 63.200 -0.001 0.000 0.766 94 S HN 0.779 nan 8.310 nan 0.000 0.533 95 N N 0.344 119.049 118.700 0.009 0.000 2.446 95 N HA 0.288 5.028 4.740 -0.001 0.000 0.179 95 N C -0.188 175.335 175.510 0.023 0.000 1.054 95 N CA 0.196 53.254 53.050 0.013 0.000 0.905 95 N CB 0.046 38.539 38.487 0.011 0.000 0.973 95 N HN 0.433 nan 8.380 nan 0.000 0.448 96 I N 0.681 121.268 120.570 0.027 0.000 2.396 96 I HA 0.026 4.195 4.170 -0.001 0.000 0.292 96 I C 1.511 177.664 176.117 0.059 0.000 0.999 96 I CA -0.233 61.097 61.300 0.049 0.000 1.310 96 I CB 1.675 39.706 38.000 0.053 0.000 1.404 96 I HN 0.119 nan 8.210 nan 0.000 0.496 97 T N 1.744 116.354 114.554 0.093 0.000 3.010 97 T HA -0.046 4.304 4.350 -0.001 0.000 0.252 97 T C 0.519 175.310 174.700 0.151 0.000 1.047 97 T CA -0.049 62.110 62.100 0.098 0.000 1.140 97 T CB 0.029 68.957 68.868 0.100 0.000 0.885 97 T HN 0.586 nan 8.240 nan 0.000 0.464 98 W N 2.652 123.955 121.300 0.005 0.000 2.304 98 W HA 0.308 4.968 4.660 0.000 0.000 0.313 98 W C -0.105 176.419 176.519 0.009 0.000 1.323 98 W CA -0.868 56.482 57.345 0.009 0.000 1.223 98 W CB 0.864 30.331 29.460 0.011 0.000 1.237 98 W HN -0.003 nan 8.180 nan 0.000 0.535 99 K N 3.943 123.920 120.400 -0.704 0.000 2.354 99 K HA 0.146 4.466 4.320 -0.001 0.000 0.194 99 K C 1.158 177.289 176.600 -0.782 0.000 1.045 99 K CA 0.189 56.132 56.287 -0.574 0.000 1.026 99 K CB 0.275 32.561 32.500 -0.357 0.000 0.866 99 K HN 0.570 nan 8.250 nan 0.000 0.530 100 G N 2.985 110.908 108.800 -1.463 0.000 2.516 100 G HA2 0.219 4.179 3.960 -0.001 0.000 0.276 100 G HA3 0.219 4.179 3.960 -0.001 0.000 0.276 100 G C -2.539 172.308 174.900 -0.089 0.000 1.390 100 G CA -0.826 43.881 45.100 -0.655 0.000 1.050 100 G HN -0.064 nan 8.290 nan 0.000 0.519 101 P HA 0.320 nan 4.420 nan 0.000 0.274 101 P C -0.258 177.300 177.300 0.431 0.000 1.237 101 P CA -0.214 63.036 63.100 0.250 0.000 0.793 101 P CB 1.304 33.104 31.700 0.167 0.000 0.977 102 V N -1.622 118.456 119.914 0.274 0.000 2.962 102 V HA 0.559 4.678 4.120 -0.001 0.000 0.313 102 V C -0.819 175.300 176.094 0.041 0.000 1.099 102 V CA -1.014 61.379 62.300 0.155 0.000 0.971 102 V CB 1.676 33.575 31.823 0.125 0.000 1.028 102 V HN 0.726 nan 8.190 nan 0.000 0.430 103 c N 3.384 121.878 118.600 -0.178 0.000 2.255 103 c HA 0.851 5.420 4.570 -0.001 0.000 0.326 103 c C 1.029 174.967 174.090 -0.252 0.000 1.258 103 c CA 0.469 56.591 56.329 -0.345 0.000 1.676 103 c CB -0.608 41.303 42.510 -0.998 0.000 2.314 103 c HN 1.431 nan 8.230 nan 0.000 0.509 104 G N 4.176 112.956 108.800 -0.034 0.000 2.507 104 G HA2 0.399 4.359 3.960 -0.001 0.000 0.271 104 G HA3 0.399 4.359 3.960 -0.001 0.000 0.271 104 G C 0.499 175.383 174.900 -0.027 0.000 1.189 104 G CA -0.540 44.561 45.100 0.001 0.000 0.859 104 G HN 0.821 nan 8.290 nan 0.000 0.542 105 L N 0.365 121.573 121.223 -0.026 0.000 2.456 105 L HA 0.024 4.363 4.340 -0.001 0.000 0.224 105 L C 2.004 178.885 176.870 0.018 0.000 1.148 105 L CA 1.533 56.369 54.840 -0.007 0.000 0.825 105 L CB -0.277 41.775 42.059 -0.012 0.000 0.937 105 L HN 0.675 nan 8.230 nan 0.000 0.450 106 D N -1.815 118.611 120.400 0.044 0.000 2.349 106 D HA 0.110 4.750 4.640 -0.001 0.000 0.224 106 D C 1.625 177.952 176.300 0.045 0.000 1.029 106 D CA 0.661 54.694 54.000 0.054 0.000 0.879 106 D CB -0.397 40.456 40.800 0.089 0.000 0.906 106 D HN 0.242 nan 8.370 nan 0.000 0.528 107 G N 0.016 108.836 108.800 0.034 0.000 2.162 107 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.260 107 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.260 107 G C 0.052 174.956 174.900 0.007 0.000 0.976 107 G CA 0.160 45.271 45.100 0.020 0.000 0.655 107 G HN 0.343 nan 8.290 nan 0.000 0.533 108 K N 0.893 121.306 120.400 0.022 0.000 2.138 108 K HA 0.549 4.868 4.320 -0.001 0.000 0.263 108 K C 0.243 176.804 176.600 -0.064 0.000 0.965 108 K CA -0.425 55.827 56.287 -0.059 0.000 0.868 108 K CB 1.319 33.726 32.500 -0.155 0.000 1.083 108 K HN 0.083 nan 8.250 nan 0.000 0.443 109 T N 2.624 117.113 114.554 -0.109 0.000 2.884 109 T HA 0.234 4.584 4.350 -0.001 0.000 0.298 109 T C -0.433 174.171 174.700 -0.161 0.000 0.998 109 T CA 0.166 62.233 62.100 -0.055 0.000 1.124 109 T CB -0.040 68.809 68.868 -0.032 0.000 0.931 109 T HN 0.172 nan 8.240 nan 0.000 0.531 110 Y N 2.231 122.525 120.300 -0.011 0.000 2.377 110 Y HA 0.314 4.864 4.550 -0.001 0.000 0.339 110 Y C 1.736 177.650 175.900 0.022 0.000 1.011 110 Y CA -1.426 56.676 58.100 0.004 0.000 1.093 110 Y CB 1.222 39.683 38.460 0.002 0.000 1.201 110 Y HN 0.571 nan 8.280 nan 0.000 0.455 111 R N 1.024 121.599 120.500 0.125 0.000 2.117 111 R HA -0.168 4.171 4.340 -0.001 0.000 0.243 111 R C -0.565 175.784 176.300 0.083 0.000 1.143 111 R CA 1.830 57.975 56.100 0.076 0.000 0.968 111 R CB -0.521 29.803 30.300 0.040 0.000 0.863 111 R HN 0.786 nan 8.270 nan 0.000 0.444 112 N N -1.518 117.249 118.700 0.111 0.000 2.934 112 N HA 0.008 4.748 4.740 -0.001 0.000 0.253 112 N C -0.241 175.339 175.510 0.118 0.000 1.466 112 N CA -0.765 52.339 53.050 0.090 0.000 0.858 112 N CB 1.051 39.549 38.487 0.018 0.000 1.459 112 N HN 0.009 nan 8.380 nan 0.000 0.532 113 E N -0.525 119.748 120.200 0.122 0.000 2.106 113 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 113 E C 1.108 177.723 176.600 0.024 0.000 0.984 113 E CA 1.147 57.601 56.400 0.090 0.000 0.806 113 E CB -0.146 29.642 29.700 0.146 0.000 0.750 113 E HN 0.571 nan 8.360 nan 0.000 0.458 114 c N 0.263 118.881 118.600 0.030 0.000 2.401 114 c HA -0.142 4.428 4.570 -0.001 0.000 0.276 114 c C 2.848 176.943 174.090 0.007 0.000 1.233 114 c CA 1.367 57.703 56.329 0.012 0.000 1.753 114 c CB -1.138 41.380 42.510 0.014 0.000 2.029 114 c HN 0.641 nan 8.230 nan 0.000 0.478 115 A N -0.463 122.380 122.820 0.038 0.000 1.933 115 A HA -0.131 4.189 4.320 -0.001 0.000 0.218 115 A C 2.155 179.748 177.584 0.015 0.000 1.175 115 A CA 1.805 53.889 52.037 0.079 0.000 0.628 115 A CB -0.737 18.359 19.000 0.161 0.000 0.814 115 A HN 0.713 nan 8.150 nan 0.000 0.444 116 L N -0.402 120.737 121.223 -0.140 0.000 2.027 116 L HA -0.120 4.220 4.340 -0.001 0.000 0.206 116 L C 2.326 179.019 176.870 -0.295 0.000 1.074 116 L CA 1.368 55.882 54.840 -0.543 0.000 0.745 116 L CB -0.232 41.498 42.059 -0.549 0.000 0.898 116 L HN 0.412 nan 8.230 nan 0.000 0.433 117 L N -0.153 120.980 121.223 -0.149 0.000 2.131 117 L HA -0.249 4.090 4.340 -0.001 0.000 0.210 117 L C 2.617 179.449 176.870 -0.064 0.000 1.092 117 L CA 1.491 56.275 54.840 -0.093 0.000 0.759 117 L CB -0.597 41.431 42.059 -0.051 0.000 0.903 117 L HN 0.319 nan 8.230 nan 0.000 0.435 118 K N 0.489 120.862 120.400 -0.044 0.000 2.097 118 K HA -0.131 4.188 4.320 -0.001 0.000 0.205 118 K C 2.174 178.767 176.600 -0.012 0.000 1.050 118 K CA 1.192 57.470 56.287 -0.015 0.000 0.938 118 K CB -0.041 32.465 32.500 0.009 0.000 0.718 118 K HN 0.244 nan 8.250 nan 0.000 0.442 119 A N 1.258 124.064 122.820 -0.022 0.000 1.930 119 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 119 A C 2.093 179.661 177.584 -0.027 0.000 1.175 119 A CA 1.463 53.506 52.037 0.010 0.000 0.627 119 A CB -0.525 18.517 19.000 0.069 0.000 0.815 119 A HN 0.382 nan 8.150 nan 0.000 0.443 120 R N -0.463 119.989 120.500 -0.080 0.000 2.080 120 R HA -0.207 4.133 4.340 -0.001 0.000 0.236 120 R C 2.339 178.619 176.300 -0.033 0.000 1.137 120 R CA 2.084 58.145 56.100 -0.065 0.000 0.943 120 R CB -0.920 29.329 30.300 -0.085 0.000 0.846 120 R HN 0.602 nan 8.270 nan 0.000 0.431 121 c N 0.566 119.149 118.600 -0.028 0.000 2.435 121 c HA 0.013 4.582 4.570 -0.001 0.000 0.279 121 c C 2.554 176.640 174.090 -0.007 0.000 1.321 121 c CA 1.057 57.377 56.329 -0.016 0.000 1.752 121 c CB -0.676 41.825 42.510 -0.014 0.000 1.959 121 c HN 0.578 nan 8.230 nan 0.000 0.500 122 K N -0.061 120.338 120.400 -0.002 0.000 2.128 122 K HA 0.114 4.433 4.320 -0.001 0.000 0.202 122 K C 1.982 178.587 176.600 0.008 0.000 1.050 122 K CA 1.754 58.044 56.287 0.006 0.000 0.966 122 K CB -0.057 32.451 32.500 0.013 0.000 0.759 122 K HN 0.529 nan 8.250 nan 0.000 0.454 123 E N 0.052 120.259 120.200 0.011 0.000 2.603 123 E HA 0.138 4.488 4.350 -0.001 0.000 0.218 123 E C -0.196 176.411 176.600 0.012 0.000 0.878 123 E CA -0.289 56.120 56.400 0.015 0.000 1.348 123 E CB 0.645 30.361 29.700 0.026 0.000 1.318 123 E HN 0.306 nan 8.360 nan 0.000 0.673 124 Q N 0.173 119.976 119.800 0.005 0.000 2.616 124 Q HA 0.266 4.606 4.340 -0.001 0.000 0.250 124 Q C -2.295 173.697 176.000 -0.013 0.000 0.991 124 Q CA -1.836 53.968 55.803 0.001 0.000 0.707 124 Q CB 2.319 31.061 28.738 0.007 0.000 1.247 124 Q HN 0.099 nan 8.270 nan 0.000 0.491 125 P HA -0.175 nan 4.420 nan 0.000 0.220 125 P C 1.031 178.319 177.300 -0.020 0.000 1.148 125 P CA 1.371 64.462 63.100 -0.015 0.000 0.803 125 P CB 0.364 32.058 31.700 -0.009 0.000 0.782 126 E N -0.706 119.485 120.200 -0.016 0.000 2.489 126 E HA 0.053 4.402 4.350 -0.001 0.000 0.193 126 E C 0.724 177.307 176.600 -0.027 0.000 1.057 126 E CA -0.187 56.203 56.400 -0.018 0.000 0.866 126 E CB -1.056 28.639 29.700 -0.009 0.000 0.916 126 E HN 0.091 nan 8.360 nan 0.000 0.500 127 L N 1.591 122.791 121.223 -0.039 0.000 2.499 127 L HA 0.302 4.641 4.340 -0.001 0.000 0.273 127 L C -0.021 176.799 176.870 -0.083 0.000 1.195 127 L CA 0.398 55.199 54.840 -0.064 0.000 0.882 127 L CB 0.737 42.739 42.059 -0.095 0.000 1.133 127 L HN 0.306 nan 8.230 nan 0.000 0.483 128 E N 2.503 122.652 120.200 -0.084 0.000 2.433 128 E HA 0.374 4.724 4.350 -0.001 0.000 0.278 128 E C -1.521 175.024 176.600 -0.093 0.000 0.976 128 E CA -1.053 55.300 56.400 -0.079 0.000 0.793 128 E CB 2.142 31.813 29.700 -0.048 0.000 1.311 128 E HN 0.323 nan 8.360 nan 0.000 0.460 129 V N 2.564 122.426 119.914 -0.087 0.000 2.488 129 V HA -0.029 4.090 4.120 -0.001 0.000 0.277 129 V C 1.148 177.196 176.094 -0.076 0.000 1.046 129 V CA 0.488 62.731 62.300 -0.094 0.000 0.986 129 V CB 0.999 32.773 31.823 -0.082 0.000 0.989 129 V HN 0.707 nan 8.190 nan 0.000 0.475 130 Q N 5.113 124.851 119.800 -0.103 0.000 2.324 130 Q HA 0.157 4.497 4.340 -0.001 0.000 0.207 130 Q C 0.030 176.073 176.000 0.072 0.000 0.928 130 Q CA 0.411 56.198 55.803 -0.026 0.000 0.890 130 Q CB 0.525 29.257 28.738 -0.011 0.000 1.001 130 Q HN 0.772 nan 8.270 nan 0.000 0.517 131 Y N -1.632 118.639 120.300 -0.050 0.000 2.656 131 Y HA 0.473 5.022 4.550 -0.001 0.000 0.334 131 Y C -1.325 174.505 175.900 -0.116 0.000 1.179 131 Y CA -1.622 56.423 58.100 -0.092 0.000 1.050 131 Y CB 0.854 39.270 38.460 -0.073 0.000 1.308 131 Y HN -0.164 nan 8.280 nan 0.000 0.456 132 Q N 1.405 121.191 119.800 -0.022 0.000 2.306 132 Q HA 0.549 4.889 4.340 -0.001 0.000 0.241 132 Q C 0.207 176.251 176.000 0.074 0.000 0.948 132 Q CA 0.289 55.951 55.803 -0.235 0.000 0.886 132 Q CB 1.416 29.639 28.738 -0.858 0.000 1.227 132 Q HN 1.251 nan 8.270 nan 0.000 0.457 133 G N 1.286 110.207 108.800 0.202 0.000 2.631 133 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.504 133 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.504 133 G C -1.118 173.902 174.900 0.199 0.000 1.306 133 G CA -0.984 44.280 45.100 0.272 0.000 0.897 133 G HN 0.481 nan 8.290 nan 0.000 0.520 134 K N -0.654 119.855 120.400 0.182 0.000 2.355 134 K HA 0.393 4.713 4.320 -0.001 0.000 0.270 134 K C 0.784 177.478 176.600 0.157 0.000 1.003 134 K CA -0.096 56.267 56.287 0.128 0.000 0.957 134 K CB 0.512 33.077 32.500 0.109 0.000 0.939 134 K HN 0.619 nan 8.250 nan 0.000 0.482 135 c N 2.903 121.543 118.600 0.067 0.000 2.700 135 c HA 0.114 4.683 4.570 -0.001 0.000 0.397 135 c C 0.922 175.113 174.090 0.168 0.000 1.301 135 c CA -0.746 55.651 56.329 0.112 0.000 2.219 135 c CB -0.059 42.462 42.510 0.018 0.000 2.699 135 c HN 0.642 nan 8.230 nan 0.000 0.669 136 K N 0.000 120.534 120.400 0.223 0.000 2.780 136 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 136 K CA 0.000 56.363 56.287 0.127 0.000 0.838 136 K CB 0.000 32.567 32.500 0.112 0.000 1.064 136 K HN 0.000 nan 8.250 nan 0.000 0.543