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 2ah0_1_D DATA FIRST_RESID 71 DATA SEQUENCE EVNScDYWRH cAVDGFLcSc cGGTTTTcPP GSTPSPISXI GTcHNPHDGK DATA SEQUENCE DYLISYHDcc GKTAcGRcQc NTQTRERPGY EFFLHNDVNW cMANENSTFH DATA SEQUENCE cTTSVLVGL 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 71 E HA 0.000 nan 4.350 nan 0.000 0.291 71 E C 0.000 176.462 176.600 -0.229 0.000 1.382 71 E CA 0.000 56.361 56.400 -0.066 0.000 0.976 71 E CB 0.000 29.714 29.700 0.024 0.000 0.812 72 V N 0.064 119.723 119.914 -0.424 0.000 2.913 72 V HA 0.056 -21.480 4.120 -42.758 0.000 0.260 72 V C 1.100 177.165 176.094 -0.048 0.000 1.098 72 V CA 1.656 63.618 62.300 -0.563 0.000 1.121 72 V CB -0.637 30.887 31.823 -0.498 0.000 0.714 72 V HN 0.130 nan 8.190 nan 0.000 0.487 73 N N 1.059 119.744 118.700 -0.025 0.000 2.398 73 N HA 0.122 -20.793 4.740 -42.758 0.000 0.188 73 N C 0.680 176.235 175.510 0.075 0.000 1.122 73 N CA 0.829 53.899 53.050 0.033 0.000 0.866 73 N CB 0.272 38.761 38.487 0.005 0.000 0.970 73 N HN 0.636 nan 8.380 nan 0.000 0.462 74 S N -0.782 114.993 115.700 0.124 0.000 2.525 74 S HA 0.188 -20.997 4.470 -42.758 0.000 0.290 74 S C 1.418 176.161 174.600 0.239 0.000 1.152 74 S CA -0.698 57.590 58.200 0.148 0.000 1.072 74 S CB 0.787 64.069 63.200 0.136 0.000 1.027 74 S HN 0.281 nan 8.310 nan 0.000 0.500 75 c N 2.854 121.552 118.600 0.163 0.000 2.409 75 c HA -0.022 -21.108 4.570 -42.758 0.000 0.284 75 c C 1.834 176.043 174.090 0.199 0.000 1.354 75 c CA 0.489 56.915 56.329 0.161 0.000 1.787 75 c CB -1.263 41.294 42.510 0.078 0.000 1.900 75 c HN 0.841 nan 8.230 nan 0.000 0.520 76 D N -1.102 119.408 120.400 0.183 0.000 2.347 76 D HA 0.003 -21.012 4.640 -42.758 0.000 0.215 76 D C 0.568 176.989 176.300 0.202 0.000 0.976 76 D CA 0.133 54.231 54.000 0.164 0.000 0.884 76 D CB -0.370 40.510 40.800 0.133 0.000 0.915 76 D HN 0.656 nan 8.370 nan 0.000 0.526 77 Y N 1.862 122.218 120.300 0.093 0.000 2.712 77 Y HA -0.134 -21.241 4.550 -42.761 0.000 0.333 77 Y C 1.775 177.637 175.900 -0.063 0.000 1.225 77 Y CA -0.711 57.384 58.100 -0.008 0.000 1.499 77 Y CB 0.547 38.910 38.460 -0.161 0.000 1.288 77 Y HN 0.101 nan 8.280 nan 0.000 0.575 78 W N 5.952 126.831 121.300 -0.702 0.000 2.342 78 W HA -0.189 -21.181 4.660 -42.753 0.000 0.297 78 W C 0.805 177.066 176.519 -0.430 0.000 1.213 78 W CA 1.422 58.483 57.345 -0.473 0.000 1.251 78 W CB -0.510 28.700 29.460 -0.416 0.000 1.136 78 W HN 0.615 nan 8.180 nan 0.000 0.526 79 R N -0.064 119.435 120.500 -1.669 0.000 2.280 79 R HA -0.084 -21.399 4.340 -42.758 0.000 0.207 79 R C 1.021 177.133 176.300 -0.313 0.000 1.043 79 R CA 0.848 56.213 56.100 -1.226 0.000 1.006 79 R CB -0.462 29.097 30.300 -1.234 0.000 0.885 79 R HN 0.252 nan 8.270 nan 0.000 0.467 80 H N -0.476 118.539 119.070 -0.092 0.000 2.537 80 H HA 0.047 -21.053 4.556 -42.760 0.000 0.295 80 H C 1.723 177.078 175.328 0.046 0.000 1.054 80 H CA -0.604 55.502 56.048 0.096 0.000 1.156 80 H CB -0.398 29.425 29.762 0.103 0.000 1.468 80 H HN 0.328 nan 8.280 nan 0.000 0.551 81 c N -0.843 117.865 118.600 0.179 0.000 2.472 81 c HA 0.400 -20.685 4.570 -42.758 0.000 0.278 81 c C 1.825 175.937 174.090 0.037 0.000 1.447 81 c CA 0.393 56.793 56.329 0.118 0.000 1.773 81 c CB -0.817 41.783 42.510 0.150 0.000 1.793 81 c HN 0.476 nan 8.230 nan 0.000 0.544 82 A N 0.148 122.924 122.820 -0.073 0.000 2.610 82 A HA 0.584 -20.751 4.320 -42.758 0.000 0.290 82 A C 0.050 177.214 177.584 -0.700 0.000 1.001 82 A CA -0.065 51.799 52.037 -0.290 0.000 1.004 82 A CB -0.131 18.796 19.000 -0.121 0.000 1.220 82 A HN 0.318 nan 8.150 nan 0.000 0.507 83 V N 1.606 121.155 119.914 -0.608 0.000 2.521 83 V HA 0.215 -21.320 4.120 -42.758 0.000 0.286 83 V C -0.307 175.596 176.094 -0.319 0.000 1.034 83 V CA 0.179 62.167 62.300 -0.519 0.000 1.045 83 V CB 1.176 32.827 31.823 -0.287 0.000 0.974 83 V HN 0.530 nan 8.190 nan 0.000 0.480 84 D N 3.767 123.982 120.400 -0.308 0.000 2.446 84 D HA 0.638 -20.377 4.640 -42.758 0.000 0.251 84 D C 0.051 176.160 176.300 -0.319 0.000 1.137 84 D CA 0.638 54.468 54.000 -0.283 0.000 0.890 84 D CB 0.911 41.539 40.800 -0.287 0.000 1.071 84 D HN 0.824 nan 8.370 nan 0.000 0.528 85 G N 1.435 110.042 108.800 -0.323 0.000 2.352 85 G HA2 0.178 -21.517 3.960 -42.758 0.000 0.283 85 G HA3 0.178 -21.517 3.960 -42.758 0.000 0.283 85 G C -1.449 173.223 174.900 -0.380 0.000 1.308 85 G CA -1.020 43.869 45.100 -0.351 0.000 0.892 85 G HN 0.189 nan 8.290 nan 0.000 0.504 86 F N 0.835 120.886 119.950 0.168 0.000 2.408 86 F HA 0.575 -20.549 4.527 -42.752 0.000 0.344 86 F C 1.054 176.810 175.800 -0.074 0.000 1.112 86 F CA -0.795 57.197 58.000 -0.015 0.000 1.096 86 F CB 1.431 40.368 39.000 -0.105 0.000 1.129 86 F HN 0.172 nan 8.300 nan 0.000 0.486 87 L N 3.311 124.564 121.223 0.051 0.000 2.477 87 L HA -0.009 -21.324 4.340 -42.758 0.000 0.272 87 L C 0.889 177.744 176.870 -0.025 0.000 1.157 87 L CA -0.417 54.385 54.840 -0.064 0.000 0.889 87 L CB 0.336 42.306 42.059 -0.148 0.000 1.158 87 L HN 0.943 nan 8.230 nan 0.000 0.473 88 c N 0.666 119.255 118.600 -0.018 0.000 2.410 88 c HA -0.170 -21.255 4.570 -42.758 0.000 0.281 88 c C 2.795 176.878 174.090 -0.011 0.000 1.318 88 c CA 1.283 57.601 56.329 -0.018 0.000 1.776 88 c CB -0.980 41.541 42.510 0.018 0.000 1.942 88 c HN 1.037 nan 8.230 nan 0.000 0.508 89 S N -1.197 114.500 115.700 -0.004 0.000 2.474 89 S HA -0.116 -21.301 4.470 -42.758 0.000 0.235 89 S C 1.221 175.813 174.600 -0.014 0.000 0.997 89 S CA 1.433 59.632 58.200 -0.003 0.000 0.949 89 S CB -0.712 62.492 63.200 0.006 0.000 0.766 89 S HN 0.711 nan 8.310 nan 0.000 0.517 90 c N 0.318 118.905 118.600 -0.020 0.000 2.791 90 c HA 0.400 -20.685 4.570 -42.758 0.000 0.270 90 c C 1.560 175.624 174.090 -0.043 0.000 1.257 90 c CA -0.646 55.668 56.329 -0.025 0.000 1.699 90 c CB -1.603 40.896 42.510 -0.018 0.000 1.904 90 c HN 0.690 nan 8.230 nan 0.000 0.603 91 c N 0.586 119.158 118.600 -0.047 0.000 2.994 91 c HA 0.494 -20.591 4.570 -42.758 0.000 0.284 91 c C 1.861 175.954 174.090 0.004 0.000 1.404 91 c CA 0.436 56.729 56.329 -0.061 0.000 1.775 91 c CB -1.388 41.027 42.510 -0.159 0.000 2.458 91 c HN 0.772 nan 8.230 nan 0.000 0.593 92 G N 0.690 109.490 108.800 0.000 0.000 2.175 92 G HA2 -0.056 -21.751 3.960 -42.758 0.000 0.244 92 G HA3 -0.056 -21.751 3.960 -42.758 0.000 0.244 92 G C 0.345 175.253 174.900 0.014 0.000 0.982 92 G CA 0.164 45.270 45.100 0.009 0.000 0.641 92 G HN 0.786 nan 8.290 nan 0.000 0.527 93 G N -1.108 107.701 108.800 0.015 0.000 2.990 93 G HA2 0.926 -20.769 3.960 -42.758 0.000 0.208 93 G HA3 0.926 -20.769 3.960 -42.758 0.000 0.208 93 G C 0.163 175.067 174.900 0.007 0.000 1.334 93 G CA 0.903 46.012 45.100 0.016 0.000 1.024 93 G HN 1.404 nan 8.290 nan 0.000 0.574 94 T N -4.736 109.824 114.554 0.011 0.000 2.742 94 T HA 0.451 -20.854 4.350 -42.758 0.000 0.282 94 T C 1.579 176.295 174.700 0.026 0.000 1.025 94 T CA 0.695 62.800 62.100 0.008 0.000 1.020 94 T CB 0.957 69.824 68.868 -0.001 0.000 1.317 94 T HN 0.832 nan 8.240 nan 0.000 0.538 95 T N -1.279 113.295 114.554 0.034 0.000 2.897 95 T HA -0.070 -21.375 4.350 -42.758 0.000 0.271 95 T C 1.500 176.231 174.700 0.052 0.000 1.084 95 T CA 1.766 63.910 62.100 0.074 0.000 1.123 95 T CB -1.073 67.845 68.868 0.084 0.000 0.865 95 T HN 1.031 nan 8.240 nan 0.000 0.496 96 T N -1.031 113.536 114.554 0.022 0.000 3.170 96 T HA 0.363 -20.942 4.350 -42.758 0.000 0.288 96 T C 0.274 174.972 174.700 -0.003 0.000 0.992 96 T CA -0.046 62.057 62.100 0.004 0.000 0.909 96 T CB 0.245 69.106 68.868 -0.012 0.000 1.133 96 T HN 0.608 nan 8.240 nan 0.000 0.530 97 T N -0.751 113.808 114.554 0.008 0.000 2.912 97 T HA 0.597 -20.708 4.350 -42.758 0.000 0.299 97 T C -0.240 174.472 174.700 0.020 0.000 1.052 97 T CA -0.686 61.417 62.100 0.005 0.000 0.996 97 T CB 0.925 69.792 68.868 -0.001 0.000 1.070 97 T HN 0.215 nan 8.240 nan 0.000 0.465 98 c N 3.877 122.490 118.600 0.022 0.000 2.605 98 c HA 0.485 -20.600 4.570 -42.758 0.000 0.404 98 c C -1.807 172.305 174.090 0.037 0.000 1.284 98 c CA -0.638 55.717 56.329 0.042 0.000 2.199 98 c CB -0.177 42.357 42.510 0.040 0.000 2.647 98 c HN 0.720 nan 8.230 nan 0.000 0.604 99 P HA 0.116 nan 4.420 nan 0.000 0.267 99 P C -2.482 174.820 177.300 0.004 0.000 1.201 99 P CA -0.511 62.621 63.100 0.053 0.000 0.775 99 P CB -0.277 31.511 31.700 0.147 0.000 0.854 100 P HA -0.006 nan 4.420 nan 0.000 0.261 100 P C 0.941 178.202 177.300 -0.065 0.000 1.173 100 P CA 1.590 64.671 63.100 -0.031 0.000 0.760 100 P CB -0.081 31.602 31.700 -0.027 0.000 0.783 101 G N 1.823 110.587 108.800 -0.061 0.000 2.162 101 G HA2 -0.212 -21.907 3.960 -42.758 0.000 0.260 101 G HA3 -0.212 -21.907 3.960 -42.758 0.000 0.260 101 G C 0.175 175.008 174.900 -0.111 0.000 0.976 101 G CA 0.287 45.339 45.100 -0.080 0.000 0.655 101 G HN 0.811 nan 8.290 nan 0.000 0.533 102 S N -0.741 114.896 115.700 -0.104 0.000 2.537 102 S HA 0.808 -20.378 4.470 -42.758 0.000 0.301 102 S C -0.335 174.256 174.600 -0.016 0.000 1.092 102 S CA 0.027 58.173 58.200 -0.091 0.000 1.048 102 S CB 2.553 65.686 63.200 -0.112 0.000 1.053 102 S HN 0.502 nan 8.310 nan 0.000 0.501 103 T N 3.964 118.524 114.554 0.010 0.000 2.794 103 T HA 0.564 -20.741 4.350 -42.758 0.000 0.280 103 T C -2.779 171.958 174.700 0.062 0.000 0.987 103 T CA -1.354 60.764 62.100 0.030 0.000 0.993 103 T CB 1.324 70.212 68.868 0.033 0.000 0.939 103 T HN 0.473 nan 8.240 nan 0.000 0.449 104 P HA 0.151 nan 4.420 nan 0.000 0.268 104 P C -0.261 177.115 177.300 0.127 0.000 1.205 104 P CA -0.486 62.661 63.100 0.079 0.000 0.771 104 P CB 0.303 32.009 31.700 0.011 0.000 0.858 105 S N 3.042 118.867 115.700 0.209 0.000 2.548 105 S HA 0.268 -20.918 4.470 -42.758 0.000 0.277 105 S C -1.540 173.245 174.600 0.309 0.000 1.315 105 S CA -0.980 57.375 58.200 0.258 0.000 1.050 105 S CB 0.392 63.780 63.200 0.313 0.000 0.918 105 S HN 0.363 nan 8.310 nan 0.000 0.497 106 P HA 0.111 nan 4.420 nan 0.000 0.229 106 P C 0.503 177.952 177.300 0.248 0.000 1.160 106 P CA 0.471 63.696 63.100 0.209 0.000 0.777 106 P CB -0.264 31.523 31.700 0.144 0.000 0.814 107 I N -3.047 117.662 120.570 0.230 0.000 2.910 107 I HA 0.739 -20.746 4.170 -42.758 0.000 0.310 107 I C -0.232 175.793 176.117 -0.155 0.000 1.043 107 I CA -1.168 60.193 61.300 0.102 0.000 1.053 107 I CB 2.312 40.499 38.000 0.311 0.000 1.242 107 I HN -0.175 nan 8.210 nan 0.000 0.452 111 G N 2.320 111.232 108.800 0.188 0.000 2.498 111 G HA2 0.720 -20.975 3.960 -42.758 0.000 0.312 111 G HA3 0.720 -20.975 3.960 -42.758 0.000 0.312 111 G C -1.219 173.770 174.900 0.147 0.000 1.230 111 G CA -0.434 44.817 45.100 0.251 0.000 0.968 111 G HN 0.422 nan 8.290 nan 0.000 0.481 112 T N 0.562 115.204 114.554 0.146 0.000 2.788 112 T HA 0.452 -20.853 4.350 -42.758 0.000 0.296 112 T C -0.542 174.272 174.700 0.190 0.000 1.009 112 T CA -0.132 62.054 62.100 0.143 0.000 0.949 112 T CB 0.314 69.242 68.868 0.100 0.000 0.946 112 T HN 0.574 nan 8.240 nan 0.000 0.453 113 c N 3.267 122.028 118.600 0.268 0.000 2.456 113 c HA 0.455 -20.630 4.570 -42.758 0.000 0.325 113 c C 0.284 174.639 174.090 0.441 0.000 1.217 113 c CA -1.079 55.463 56.329 0.356 0.000 1.687 113 c CB 0.705 43.434 42.510 0.365 0.000 2.270 113 c HN 0.861 nan 8.230 nan 0.000 0.499 114 H N 3.359 122.572 119.070 0.239 0.000 2.620 114 H HA 0.155 -20.945 4.556 -42.760 0.000 0.313 114 H C -0.315 174.931 175.328 -0.136 0.000 1.075 114 H CA 0.181 56.269 56.048 0.066 0.000 1.397 114 H CB 0.682 30.447 29.762 0.006 0.000 1.446 114 H HN 0.688 nan 8.280 nan 0.000 0.493 115 N N 6.947 125.088 118.700 -0.932 0.000 2.411 115 N HA 0.041 -20.874 4.740 -42.758 0.000 0.259 115 N C -1.939 172.892 175.510 -1.131 0.000 1.103 115 N CA -1.783 50.362 53.050 -1.509 0.000 0.954 115 N CB 1.425 39.168 38.487 -1.240 0.000 1.085 115 N HN 0.470 nan 8.380 nan 0.000 0.485 116 P HA -0.014 nan 4.420 nan 0.000 0.245 116 P C 0.455 177.418 177.300 -0.561 0.000 1.212 116 P CA 0.871 63.612 63.100 -0.599 0.000 0.774 116 P CB 0.353 31.750 31.700 -0.505 0.000 0.999 117 H N 0.822 119.675 119.070 -0.361 0.000 2.361 117 H HA 0.002 -21.097 4.556 -42.759 0.000 0.308 117 H C 1.336 176.556 175.328 -0.180 0.000 1.053 117 H CA 1.665 57.582 56.048 -0.218 0.000 1.377 117 H CB -0.466 29.175 29.762 -0.202 0.000 1.434 117 H HN 0.278 nan 8.280 nan 0.000 0.548 118 D N -0.768 119.569 120.400 -0.105 0.000 2.349 118 D HA 0.092 -20.924 4.640 -42.758 0.000 0.214 118 D C 1.553 177.787 176.300 -0.110 0.000 1.063 118 D CA 0.715 54.672 54.000 -0.072 0.000 0.847 118 D CB 0.133 40.923 40.800 -0.017 0.000 0.933 118 D HN 0.451 nan 8.370 nan 0.000 0.513 119 G N 0.262 108.923 108.800 -0.232 0.000 2.184 119 G HA2 -0.311 -22.006 3.960 -42.758 0.000 0.264 119 G HA3 -0.311 -22.006 3.960 -42.758 0.000 0.264 119 G C 0.181 175.012 174.900 -0.116 0.000 0.975 119 G CA 0.444 45.452 45.100 -0.154 0.000 0.642 119 G HN 0.490 nan 8.290 nan 0.000 0.536 120 K N 0.339 120.606 120.400 -0.222 0.000 2.095 120 K HA 0.531 -20.804 4.320 -42.758 0.000 0.252 120 K C -0.913 175.545 176.600 -0.237 0.000 0.977 120 K CA -0.885 55.282 56.287 -0.200 0.000 0.900 120 K CB 0.875 33.204 32.500 -0.285 0.000 1.060 120 K HN 0.039 nan 8.250 nan 0.000 0.449 121 D N 0.744 121.020 120.400 -0.207 0.000 2.175 121 D HA 0.297 -20.718 4.640 -42.758 0.000 0.248 121 D C -0.991 175.155 176.300 -0.258 0.000 1.047 121 D CA -0.029 53.931 54.000 -0.066 0.000 0.883 121 D CB 0.770 41.587 40.800 0.028 0.000 1.180 121 D HN 0.253 nan 8.370 nan 0.000 0.438 122 Y N 0.158 120.540 120.300 0.136 0.000 2.499 122 Y HA 0.389 -20.718 4.550 -42.762 0.000 0.347 122 Y C 0.034 176.000 175.900 0.111 0.000 0.987 122 Y CA -1.008 57.180 58.100 0.147 0.000 1.044 122 Y CB 1.464 40.093 38.460 0.281 0.000 1.245 122 Y HN 0.072 nan 8.280 nan 0.000 0.461 123 L N 4.774 126.115 121.223 0.196 0.000 2.319 123 L HA 0.318 -20.997 4.340 -42.758 0.000 0.280 123 L C -0.757 176.130 176.870 0.028 0.000 1.099 123 L CA -0.213 54.678 54.840 0.086 0.000 0.828 123 L CB 0.248 42.330 42.059 0.038 0.000 1.150 123 L HN 0.401 nan 8.230 nan 0.000 0.442 124 I N 2.434 122.952 120.570 -0.087 0.000 2.406 124 I HA 0.227 -21.258 4.170 -42.758 0.000 0.290 124 I C 0.106 175.925 176.117 -0.497 0.000 0.999 124 I CA -0.172 60.940 61.300 -0.314 0.000 1.124 124 I CB 1.722 39.447 38.000 -0.458 0.000 1.289 124 I HN 0.456 nan 8.210 nan 0.000 0.441 125 S N 6.007 121.457 115.700 -0.417 0.000 2.429 125 S HA 0.464 -20.721 4.470 -42.758 0.000 0.302 125 S C -0.780 173.565 174.600 -0.426 0.000 1.115 125 S CA -0.318 57.664 58.200 -0.364 0.000 1.095 125 S CB 0.121 63.247 63.200 -0.124 0.000 0.987 125 S HN 0.337 nan 8.310 nan 0.000 0.474 126 Y N 5.162 125.369 120.300 -0.155 0.000 2.821 126 Y HA 0.260 -20.864 4.550 -42.791 0.000 0.331 126 Y C 1.070 176.906 175.900 -0.107 0.000 1.251 126 Y CA -0.716 57.339 58.100 -0.076 0.000 1.494 126 Y CB -0.020 38.402 38.460 -0.063 0.000 1.493 126 Y HN 0.598 nan 8.280 nan 0.000 0.496 127 H N 1.487 120.605 119.070 0.079 0.000 2.764 127 H HA 0.060 -21.010 4.556 -42.710 0.000 0.341 127 H C -0.355 175.082 175.328 0.181 0.000 1.072 127 H CA -0.000 56.109 56.048 0.102 0.000 1.444 127 H CB 0.960 30.755 29.762 0.055 0.000 1.458 127 H HN 0.506 nan 8.280 nan 0.000 0.572 128 D N 1.489 122.097 120.400 0.347 0.000 2.312 128 D HA 0.158 -20.858 4.640 -42.758 0.000 0.248 128 D C -0.118 176.334 176.300 0.253 0.000 1.086 128 D CA -0.173 54.041 54.000 0.355 0.000 0.948 128 D CB 1.142 42.226 40.800 0.474 0.000 1.162 128 D HN 0.401 nan 8.370 nan 0.000 0.446 129 c N 1.202 119.906 118.600 0.174 0.000 2.355 129 c HA 0.659 -20.426 4.570 -42.758 0.000 0.332 129 c C 0.165 174.320 174.090 0.109 0.000 1.255 129 c CA -0.634 55.770 56.329 0.125 0.000 1.792 129 c CB 0.134 42.713 42.510 0.116 0.000 2.300 129 c HN 0.558 nan 8.230 nan 0.000 0.515 130 c N 0.763 119.423 118.600 0.101 0.000 2.971 130 c HA 0.890 -20.195 4.570 -42.758 0.000 0.310 130 c C 1.066 175.180 174.090 0.039 0.000 1.285 130 c CA 0.427 56.817 56.329 0.102 0.000 1.593 130 c CB 0.947 43.538 42.510 0.135 0.000 2.076 130 c HN 1.275 nan 8.230 nan 0.000 0.472 131 G N 1.300 110.123 108.800 0.039 0.000 2.141 131 G HA2 -0.167 -21.862 3.960 -42.758 0.000 0.242 131 G HA3 -0.167 -21.862 3.960 -42.758 0.000 0.242 131 G C -0.394 174.472 174.900 -0.056 0.000 0.982 131 G CA 0.383 45.483 45.100 0.000 0.000 0.662 131 G HN 0.742 nan 8.290 nan 0.000 0.527 132 K N 0.248 120.595 120.400 -0.087 0.000 2.477 132 K HA 0.582 -20.753 4.320 -42.758 0.000 0.255 132 K C 0.644 177.237 176.600 -0.012 0.000 0.952 132 K CA -0.254 55.940 56.287 -0.155 0.000 0.826 132 K CB 1.725 33.925 32.500 -0.500 0.000 1.331 132 K HN 0.241 nan 8.250 nan 0.000 0.437 133 T N -0.984 113.580 114.554 0.016 0.000 2.748 133 T HA 0.297 -21.008 4.350 -42.758 0.000 0.304 133 T C 0.562 175.340 174.700 0.129 0.000 1.041 133 T CA -0.855 61.289 62.100 0.073 0.000 1.033 133 T CB 0.624 69.514 68.868 0.036 0.000 0.995 133 T HN 0.608 nan 8.240 nan 0.000 0.536 134 A N 0.062 122.927 122.820 0.074 0.000 2.566 134 A HA 0.155 -21.180 4.320 -42.758 0.000 0.245 134 A C 1.861 179.253 177.584 -0.320 0.000 1.056 134 A CA -0.093 51.922 52.037 -0.036 0.000 0.757 134 A CB -0.856 18.186 19.000 0.071 0.000 0.979 134 A HN 1.167 nan 8.150 nan 0.000 0.508 135 c N 2.487 120.684 118.600 -0.671 0.000 2.429 135 c HA 0.224 -20.861 4.570 -42.758 0.000 0.277 135 c C 2.242 175.854 174.090 -0.797 0.000 1.262 135 c CA 1.693 57.594 56.329 -0.714 0.000 1.733 135 c CB -1.508 40.498 42.510 -0.841 0.000 2.010 135 c HN 2.169 nan 8.230 nan 0.000 0.483 136 G N 0.223 108.048 108.800 -1.625 0.000 2.176 136 G HA2 -0.222 -21.918 3.960 -42.758 0.000 0.253 136 G HA3 -0.222 -21.918 3.960 -42.758 0.000 0.253 136 G C 0.121 174.723 174.900 -0.497 0.000 0.979 136 G CA 0.452 44.916 45.100 -1.060 0.000 0.641 136 G HN 0.701 nan 8.290 nan 0.000 0.530 137 R N -1.358 118.904 120.500 -0.396 0.000 2.532 137 R HA 0.622 -20.693 4.340 -42.758 0.000 0.295 137 R C 0.915 177.281 176.300 0.109 0.000 0.968 137 R CA -0.005 56.047 56.100 -0.080 0.000 0.916 137 R CB 1.225 31.465 30.300 -0.100 0.000 1.124 137 R HN 0.658 nan 8.270 nan 0.000 0.463 138 c N 1.937 120.601 118.600 0.108 0.000 4.209 138 c HA -0.140 -21.226 4.570 -42.758 0.000 0.305 138 c C 0.581 174.768 174.090 0.161 0.000 1.339 138 c CA 0.383 56.774 56.329 0.103 0.000 2.062 138 c CB -2.385 40.155 42.510 0.049 0.000 1.307 138 c HN 0.796 nan 8.230 nan 0.000 0.706 139 Q N -0.176 119.758 119.800 0.224 0.000 2.289 139 Q HA 0.395 -20.920 4.340 -42.758 0.000 0.273 139 Q C 0.040 176.026 176.000 -0.024 0.000 1.029 139 Q CA 0.461 56.312 55.803 0.080 0.000 0.896 139 Q CB 0.445 29.234 28.738 0.085 0.000 1.182 139 Q HN 0.811 nan 8.270 nan 0.000 0.385 140 c N 3.663 122.200 118.600 -0.105 0.000 2.614 140 c HA 0.499 -20.586 4.570 -42.758 0.000 0.320 140 c C -0.011 173.999 174.090 -0.132 0.000 1.200 140 c CA -0.822 55.453 56.329 -0.090 0.000 1.700 140 c CB 1.466 43.926 42.510 -0.084 0.000 2.275 140 c HN 0.954 nan 8.230 nan 0.000 0.492 141 N N 0.749 119.390 118.700 -0.098 0.000 2.711 141 N HA 0.250 -20.666 4.740 -42.758 0.000 0.263 141 N C -0.902 174.557 175.510 -0.085 0.000 1.667 141 N CA 0.077 53.059 53.050 -0.114 0.000 0.785 141 N CB 0.611 39.037 38.487 -0.103 0.000 1.231 141 N HN 0.726 nan 8.380 nan 0.000 0.503 142 T N 0.476 114.975 114.554 -0.090 0.000 2.902 142 T HA 0.372 -20.933 4.350 -42.758 0.000 0.283 142 T C 0.422 175.078 174.700 -0.073 0.000 1.009 142 T CA -0.378 61.689 62.100 -0.055 0.000 1.051 142 T CB 1.657 70.514 68.868 -0.019 0.000 0.999 142 T HN 0.161 nan 8.240 nan 0.000 0.474 143 Q N 0.682 120.460 119.800 -0.036 0.000 2.055 143 Q HA 0.150 -21.165 4.340 -42.758 0.000 0.226 143 Q C -0.252 175.749 176.000 0.001 0.000 0.805 143 Q CA -0.142 55.642 55.803 -0.031 0.000 1.072 143 Q CB 0.691 29.412 28.738 -0.027 0.000 1.219 143 Q HN 0.596 nan 8.270 nan 0.000 0.451 144 T N 1.787 116.352 114.554 0.019 0.000 2.793 144 T HA 0.107 -21.198 4.350 -42.758 0.000 0.289 144 T C 0.746 175.477 174.700 0.053 0.000 0.956 144 T CA 0.281 62.407 62.100 0.044 0.000 1.177 144 T CB 0.167 69.076 68.868 0.069 0.000 0.897 144 T HN 0.353 nan 8.240 nan 0.000 0.533 145 R N 0.114 120.641 120.500 0.046 0.000 3.989 145 R HA -0.146 -21.461 4.340 -42.758 0.000 0.377 145 R C 0.324 176.654 176.300 0.050 0.000 1.158 145 R CA 0.708 56.838 56.100 0.051 0.000 1.035 145 R CB -0.921 29.418 30.300 0.065 0.000 1.557 145 R HN 0.639 nan 8.270 nan 0.000 0.551 146 E N 1.674 121.896 120.200 0.036 0.000 2.373 146 E HA 0.132 -21.173 4.350 -42.758 0.000 0.267 146 E C -0.212 176.409 176.600 0.034 0.000 1.032 146 E CA 0.285 56.706 56.400 0.035 0.000 0.889 146 E CB 0.622 30.327 29.700 0.008 0.000 0.984 146 E HN 0.045 nan 8.360 nan 0.000 0.425 147 R N 3.255 123.777 120.500 0.037 0.000 2.867 147 R HA 0.506 -20.809 4.340 -42.758 0.000 0.268 147 R C -2.315 173.909 176.300 -0.125 0.000 1.014 147 R CA -2.261 53.816 56.100 -0.040 0.000 0.946 147 R CB 0.821 31.095 30.300 -0.044 0.000 1.208 147 R HN 0.405 nan 8.270 nan 0.000 0.477 148 P HA 0.085 nan 4.420 nan 0.000 0.275 148 P C 0.794 177.525 177.300 -0.948 0.000 1.270 148 P CA -0.093 62.565 63.100 -0.736 0.000 0.791 148 P CB 0.356 31.597 31.700 -0.764 0.000 1.089 149 G N -0.513 107.682 108.800 -1.007 0.000 2.498 149 G HA2 -0.236 -21.931 3.960 -42.758 0.000 0.219 149 G HA3 -0.236 -21.931 3.960 -42.758 0.000 0.219 149 G C 0.868 175.704 174.900 -0.106 0.000 1.119 149 G CA 0.577 45.423 45.100 -0.423 0.000 0.766 149 G HN 0.635 nan 8.290 nan 0.000 0.552 150 Y N -0.170 120.094 120.300 -0.059 0.000 2.583 150 Y HA 0.360 -20.737 4.550 -42.745 0.000 0.293 150 Y C 0.715 176.646 175.900 0.052 0.000 1.157 150 Y CA -0.601 57.490 58.100 -0.015 0.000 1.315 150 Y CB -0.167 38.274 38.460 -0.032 0.000 1.021 150 Y HN 0.218 nan 8.280 nan 0.000 0.536 151 E N 0.279 120.470 120.200 -0.015 0.000 3.167 151 E HA 0.112 -21.193 4.350 -42.758 0.000 0.212 151 E C -0.173 176.526 176.600 0.165 0.000 1.143 151 E CA -0.449 56.023 56.400 0.120 0.000 1.002 151 E CB -0.081 29.662 29.700 0.072 0.000 1.315 151 E HN 0.237 nan 8.360 nan 0.000 0.422 152 F N 0.460 120.418 119.950 0.012 0.000 2.161 152 F HA -0.121 -21.066 4.527 -42.453 0.000 0.300 152 F C 1.103 176.899 175.800 -0.008 0.000 1.089 152 F CA 1.240 59.200 58.000 -0.067 0.000 1.282 152 F CB 0.072 38.934 39.000 -0.231 0.000 1.010 152 F HN 0.326 nan 8.300 nan 0.000 0.485 153 F N -0.578 119.487 119.950 0.192 0.000 2.811 153 F HA 0.091 -21.031 4.527 -42.748 0.000 0.301 153 F C 1.499 177.262 175.800 -0.061 0.000 1.151 153 F CA 0.313 58.283 58.000 -0.050 0.000 1.412 153 F CB -0.333 38.607 39.000 -0.100 0.000 1.113 153 F HN -0.121 nan 8.300 nan 0.000 0.579 154 L N -1.176 120.137 121.223 0.151 0.000 2.667 154 L HA 0.122 -21.193 4.340 -42.758 0.000 0.232 154 L C 0.401 177.346 176.870 0.125 0.000 1.138 154 L CA 0.092 54.999 54.840 0.111 0.000 0.921 154 L CB -0.168 41.950 42.059 0.099 0.000 1.180 154 L HN 0.158 nan 8.230 nan 0.000 0.487 155 H N 1.136 120.211 119.070 0.008 0.000 2.459 155 H HA 0.166 -20.935 4.556 -42.762 0.000 0.332 155 H C -0.064 175.286 175.328 0.037 0.000 1.094 155 H CA -0.407 55.626 56.048 -0.025 0.000 1.224 155 H CB 1.433 31.149 29.762 -0.076 0.000 1.449 155 H HN 0.132 nan 8.280 nan 0.000 0.484 156 N N 2.898 121.360 118.700 -0.397 0.000 2.200 156 N HA -0.027 -20.942 4.740 -42.758 0.000 0.224 156 N C -0.745 174.452 175.510 -0.520 0.000 1.179 156 N CA -0.345 52.502 53.050 -0.337 0.000 0.877 156 N CB 0.398 38.757 38.487 -0.213 0.000 1.072 156 N HN 0.453 nan 8.380 nan 0.000 0.519 157 D N 0.524 120.390 120.400 -0.891 0.000 2.358 157 D HA 0.084 -20.931 4.640 -42.758 0.000 0.224 157 D C 0.368 176.374 176.300 -0.489 0.000 1.123 157 D CA 0.086 53.751 54.000 -0.559 0.000 0.833 157 D CB 0.848 41.462 40.800 -0.311 0.000 0.946 157 D HN 0.330 nan 8.370 nan 0.000 0.505 158 V N -1.796 117.743 119.914 -0.625 0.000 2.960 158 V HA 0.512 -21.023 4.120 -42.758 0.000 0.315 158 V C -0.053 175.626 176.094 -0.691 0.000 1.087 158 V CA -1.296 60.658 62.300 -0.577 0.000 0.982 158 V CB 2.089 33.538 31.823 -0.625 0.000 1.039 158 V HN -0.234 nan 8.190 nan 0.000 0.437 159 N N 1.638 120.008 118.700 -0.550 0.000 2.402 159 N HA 0.224 -20.691 4.740 -42.758 0.000 0.252 159 N C 0.031 175.289 175.510 -0.420 0.000 1.118 159 N CA -0.316 52.482 53.050 -0.420 0.000 0.945 159 N CB 0.266 38.617 38.487 -0.225 0.000 1.147 159 N HN 0.876 nan 8.380 nan 0.000 0.495 160 W N 2.159 123.398 121.300 -0.102 0.000 2.961 160 W HA 0.051 4.502 4.660 -0.349 0.000 0.240 160 W C 1.429 177.989 176.519 0.069 0.000 1.305 160 W CA -0.351 56.975 57.345 -0.032 0.000 1.465 160 W CB 0.098 29.529 29.460 -0.049 0.000 1.135 160 W HN 0.562 nan 8.180 nan 0.000 0.688 161 c N 1.017 119.756 118.600 0.232 0.000 2.576 161 c HA -0.074 -21.159 4.570 -42.758 0.000 0.267 161 c C 2.677 176.851 174.090 0.140 0.000 1.364 161 c CA 0.409 56.869 56.329 0.218 0.000 1.723 161 c CB -1.803 40.853 42.510 0.244 0.000 1.778 161 c HN 0.513 nan 8.230 nan 0.000 0.572 162 M N 0.363 120.008 119.600 0.075 0.000 2.267 162 M HA -0.068 -21.243 4.480 -42.758 0.000 0.263 162 M C 1.711 178.058 176.300 0.079 0.000 1.063 162 M CA 2.402 57.721 55.300 0.032 0.000 1.090 162 M CB -0.435 32.134 32.600 -0.052 0.000 1.392 162 M HN 0.213 nan 8.290 nan 0.000 0.422 163 A N 0.412 123.310 122.820 0.130 0.000 2.390 163 A HA 0.298 -21.037 4.320 -42.758 0.000 0.232 163 A C 0.340 177.996 177.584 0.119 0.000 1.233 163 A CA -0.542 51.573 52.037 0.131 0.000 0.907 163 A CB -0.326 18.778 19.000 0.174 0.000 0.967 163 A HN 0.567 nan 8.150 nan 0.000 0.512 164 N N 0.115 118.887 118.700 0.120 0.000 2.444 164 N HA 0.007 -20.908 4.740 -42.758 0.000 0.255 164 N C 0.836 176.393 175.510 0.078 0.000 1.255 164 N CA 0.118 53.230 53.050 0.104 0.000 0.933 164 N CB 0.740 39.295 38.487 0.114 0.000 1.143 164 N HN 0.497 nan 8.380 nan 0.000 0.453 165 E N 0.845 121.084 120.200 0.065 0.000 2.097 165 E HA -0.199 -21.505 4.350 -42.758 0.000 0.196 165 E C 0.104 176.731 176.600 0.045 0.000 1.000 165 E CA 1.119 57.548 56.400 0.049 0.000 0.804 165 E CB 0.210 29.934 29.700 0.039 0.000 0.740 165 E HN 0.417 nan 8.360 nan 0.000 0.454 166 N N -0.496 118.233 118.700 0.049 0.000 2.399 166 N HA 0.035 -20.880 4.740 -42.758 0.000 0.280 166 N C -0.354 175.197 175.510 0.069 0.000 1.008 166 N CA 0.082 53.161 53.050 0.049 0.000 0.894 166 N CB 1.734 40.242 38.487 0.035 0.000 1.273 166 N HN 0.039 nan 8.380 nan 0.000 0.486 167 S N 0.998 116.741 115.700 0.071 0.000 2.593 167 S HA 0.037 -21.148 4.470 -42.758 0.000 0.217 167 S C 0.488 175.159 174.600 0.118 0.000 0.966 167 S CA -0.241 58.014 58.200 0.092 0.000 0.914 167 S CB -0.307 62.933 63.200 0.068 0.000 0.776 167 S HN 0.476 nan 8.310 nan 0.000 0.523 168 T N 3.636 118.254 114.554 0.107 0.000 2.902 168 T HA 0.216 -21.090 4.350 -42.758 0.000 0.301 168 T C -0.539 174.283 174.700 0.203 0.000 1.012 168 T CA -0.071 62.110 62.100 0.135 0.000 1.151 168 T CB -0.073 68.849 68.868 0.089 0.000 0.946 168 T HN 0.385 nan 8.240 nan 0.000 0.542 169 F N 3.344 123.354 119.950 0.101 0.000 2.420 169 F HA 0.368 -20.756 4.527 -42.751 0.000 0.352 169 F C 0.879 176.808 175.800 0.214 0.000 1.108 169 F CA -0.657 57.425 58.000 0.136 0.000 1.162 169 F CB 0.863 39.921 39.000 0.095 0.000 1.118 169 F HN 0.724 nan 8.300 nan 0.000 0.510 170 H N 4.891 123.560 119.070 -0.668 0.000 2.368 170 H HA 0.301 -20.799 4.556 -42.761 0.000 0.311 170 H C -0.100 174.781 175.328 -0.746 0.000 1.042 170 H CA 1.161 56.888 56.048 -0.535 0.000 1.377 170 H CB 0.470 30.081 29.762 -0.251 0.000 1.473 170 H HN 0.725 nan 8.280 nan 0.000 0.593 171 c N -1.795 116.255 118.600 -0.916 0.000 3.259 171 c HA 0.685 -20.400 4.570 -42.758 0.000 0.344 171 c C -0.822 173.214 174.090 -0.091 0.000 1.401 171 c CA -0.734 55.296 56.329 -0.498 0.000 1.219 171 c CB 1.318 43.634 42.510 -0.325 0.000 1.521 171 c HN 0.384 nan 8.230 nan 0.000 0.455 172 T N 2.149 116.784 114.554 0.135 0.000 2.807 172 T HA 0.731 -20.574 4.350 -42.758 0.000 0.279 172 T C 0.254 175.048 174.700 0.157 0.000 0.993 172 T CA 0.025 62.266 62.100 0.235 0.000 0.970 172 T CB 1.498 70.504 68.868 0.229 0.000 0.950 172 T HN 1.150 nan 8.240 nan 0.000 0.441 173 T N -0.105 114.567 114.554 0.197 0.000 2.927 173 T HA 0.620 -20.685 4.350 -42.758 0.000 0.281 173 T C -0.074 174.767 174.700 0.235 0.000 0.998 173 T CA -0.834 61.369 62.100 0.172 0.000 1.019 173 T CB 1.095 70.042 68.868 0.132 0.000 1.061 173 T HN 0.305 nan 8.240 nan 0.000 0.518 174 S N 1.187 116.992 115.700 0.175 0.000 2.259 174 S HA 0.420 -20.765 4.470 -42.758 0.000 0.181 174 S C -0.503 174.053 174.600 -0.074 0.000 1.589 174 S CA -0.731 57.516 58.200 0.078 0.000 1.234 174 S CB 0.438 63.848 63.200 0.351 0.000 1.119 174 S HN 0.674 nan 8.310 nan 0.000 0.458 175 V N 4.082 123.922 119.914 -0.124 0.000 2.385 175 V HA 0.274 -21.261 4.120 -42.758 0.000 0.269 175 V C 0.327 176.347 176.094 -0.124 0.000 1.043 175 V CA -0.768 61.486 62.300 -0.077 0.000 0.906 175 V CB 1.140 32.963 31.823 0.001 0.000 0.995 175 V HN 0.651 nan 8.190 nan 0.000 0.467 176 L N 6.622 127.781 121.223 -0.106 0.000 2.433 176 L HA 0.180 -21.135 4.340 -42.758 0.000 0.275 176 L C 0.866 177.724 176.870 -0.019 0.000 1.128 176 L CA 0.922 55.714 54.840 -0.080 0.000 0.875 176 L CB 1.279 43.289 42.059 -0.081 0.000 1.171 176 L HN 0.526 nan 8.230 nan 0.000 0.463 177 V N 5.615 125.534 119.914 0.007 0.000 2.341 177 V HA 0.382 -21.153 4.120 -42.758 0.000 0.240 177 V C 1.154 177.293 176.094 0.076 0.000 1.035 177 V CA 1.147 63.463 62.300 0.027 0.000 1.033 177 V CB -0.040 31.788 31.823 0.008 0.000 0.678 177 V HN 1.029 nan 8.190 nan 0.000 0.464 178 G N -1.579 107.311 108.800 0.150 0.000 2.333 178 G HA2 0.280 -21.416 3.960 -42.758 0.000 0.288 178 G HA3 0.280 -21.416 3.960 -42.758 0.000 0.288 178 G C -1.245 173.798 174.900 0.238 0.000 1.286 178 G CA -0.735 44.495 45.100 0.216 0.000 0.865 178 G HN 0.117 nan 8.290 nan 0.000 0.506 179 L N 0.000 121.269 121.223 0.077 0.000 2.949 179 L HA 0.000 -21.315 4.340 -42.758 0.000 0.249 179 L CA 0.000 54.712 54.840 -0.213 0.000 0.813 179 L CB 0.000 41.925 42.059 -0.223 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502