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_H 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 0.000 176.469 176.600 -0.218 0.000 1.382 71 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 71 E CB 0.000 29.707 29.700 0.012 0.000 0.812 72 V N 0.161 119.803 119.914 -0.453 0.000 2.913 72 V HA 0.034 4.154 4.120 -0.000 0.000 0.260 72 V C 1.286 177.318 176.094 -0.103 0.000 1.098 72 V CA 1.993 63.887 62.300 -0.677 0.000 1.121 72 V CB -0.413 31.041 31.823 -0.616 0.000 0.714 72 V HN 0.383 nan 8.190 nan 0.000 0.487 73 N N 1.018 119.687 118.700 -0.051 0.000 2.383 73 N HA 0.148 4.887 4.740 -0.000 0.000 0.192 73 N C 0.582 176.130 175.510 0.062 0.000 1.141 73 N CA 0.757 53.817 53.050 0.016 0.000 0.851 73 N CB 0.336 38.819 38.487 -0.007 0.000 0.976 73 N HN 0.626 nan 8.380 nan 0.000 0.465 74 S N -0.791 114.979 115.700 0.117 0.000 2.489 74 S HA 0.187 4.656 4.470 -0.000 0.000 0.291 74 S C 1.400 176.144 174.600 0.241 0.000 1.151 74 S CA -0.675 57.613 58.200 0.147 0.000 1.082 74 S CB 0.749 64.033 63.200 0.141 0.000 1.019 74 S HN 0.288 nan 8.310 nan 0.000 0.492 75 c N 2.925 121.621 118.600 0.160 0.000 2.409 75 c HA -0.020 4.550 4.570 -0.000 0.000 0.284 75 c C 1.857 176.068 174.090 0.203 0.000 1.354 75 c CA 0.443 56.866 56.329 0.157 0.000 1.787 75 c CB -1.218 41.336 42.510 0.074 0.000 1.900 75 c HN 0.828 nan 8.230 nan 0.000 0.520 76 D N -1.229 119.288 120.400 0.195 0.000 2.323 76 D HA 0.009 4.649 4.640 -0.000 0.000 0.209 76 D C 0.603 177.034 176.300 0.218 0.000 0.973 76 D CA 0.098 54.204 54.000 0.176 0.000 0.874 76 D CB -0.308 40.579 40.800 0.145 0.000 0.930 76 D HN 0.642 nan 8.370 nan 0.000 0.521 77 Y N 2.216 122.581 120.300 0.108 0.000 2.810 77 Y HA -0.179 4.371 4.550 -0.000 0.000 0.332 77 Y C 1.844 177.709 175.900 -0.060 0.000 1.243 77 Y CA -0.602 57.500 58.100 0.004 0.000 1.537 77 Y CB 0.535 38.898 38.460 -0.162 0.000 1.265 77 Y HN 0.103 nan 8.280 nan 0.000 0.572 78 W N 6.901 127.849 121.300 -0.586 0.000 2.325 78 W HA -0.277 4.383 4.660 0.000 0.000 0.299 78 W C 1.227 177.548 176.519 -0.329 0.000 1.215 78 W CA 1.710 58.829 57.345 -0.375 0.000 1.244 78 W CB -0.585 28.683 29.460 -0.321 0.000 1.140 78 W HN 0.709 nan 8.180 nan 0.000 0.523 79 R N 0.073 119.649 120.500 -1.539 0.000 2.313 79 R HA -0.009 4.330 4.340 -0.000 0.000 0.199 79 R C 0.908 177.016 176.300 -0.320 0.000 0.958 79 R CA 0.888 56.258 56.100 -1.217 0.000 1.047 79 R CB -0.988 28.315 30.300 -1.661 0.000 0.955 79 R HN 0.090 nan 8.270 nan 0.000 0.481 80 H N 0.611 119.624 119.070 -0.096 0.000 2.610 80 H HA 0.085 4.641 4.556 -0.000 0.000 0.302 80 H C 1.398 176.753 175.328 0.045 0.000 1.063 80 H CA -0.599 55.504 56.048 0.092 0.000 1.159 80 H CB 0.008 29.830 29.762 0.099 0.000 1.427 80 H HN 0.460 nan 8.280 nan 0.000 0.553 81 c N -0.894 117.812 118.600 0.177 0.000 2.456 81 c HA 0.385 4.955 4.570 -0.000 0.000 0.279 81 c C 1.842 175.943 174.090 0.019 0.000 1.427 81 c CA 0.382 56.780 56.329 0.114 0.000 1.778 81 c CB -0.801 41.800 42.510 0.152 0.000 1.842 81 c HN 0.474 nan 8.230 nan 0.000 0.531 82 A N 0.214 122.965 122.820 -0.116 0.000 2.643 82 A HA 0.596 4.915 4.320 -0.000 0.000 0.295 82 A C 0.017 177.157 177.584 -0.741 0.000 1.065 82 A CA -0.064 51.766 52.037 -0.346 0.000 0.986 82 A CB -0.117 18.771 19.000 -0.187 0.000 1.212 82 A HN 0.325 nan 8.150 nan 0.000 0.516 83 V N 1.492 121.059 119.914 -0.578 0.000 2.488 83 V HA 0.244 4.364 4.120 -0.000 0.000 0.277 83 V C -0.449 175.459 176.094 -0.310 0.000 1.046 83 V CA -0.055 61.953 62.300 -0.488 0.000 0.986 83 V CB 1.270 32.937 31.823 -0.259 0.000 0.989 83 V HN 0.507 nan 8.190 nan 0.000 0.475 84 D N 3.788 124.005 120.400 -0.305 0.000 2.446 84 D HA 0.649 5.289 4.640 -0.000 0.000 0.251 84 D C 0.098 176.203 176.300 -0.325 0.000 1.137 84 D CA 0.633 54.459 54.000 -0.289 0.000 0.890 84 D CB 0.976 41.596 40.800 -0.299 0.000 1.071 84 D HN 0.811 nan 8.370 nan 0.000 0.528 85 G N 1.528 110.134 108.800 -0.323 0.000 2.351 85 G HA2 0.180 4.140 3.960 -0.000 0.000 0.279 85 G HA3 0.180 4.140 3.960 -0.000 0.000 0.279 85 G C -1.483 173.210 174.900 -0.346 0.000 1.297 85 G CA -0.991 43.904 45.100 -0.342 0.000 0.886 85 G HN 0.197 nan 8.290 nan 0.000 0.493 86 F N 0.890 120.945 119.950 0.176 0.000 2.408 86 F HA 0.578 5.105 4.527 -0.000 0.000 0.344 86 F C 0.994 176.757 175.800 -0.061 0.000 1.112 86 F CA -0.811 57.190 58.000 0.002 0.000 1.096 86 F CB 1.515 40.470 39.000 -0.074 0.000 1.129 86 F HN 0.170 nan 8.300 nan 0.000 0.486 87 L N 3.253 124.512 121.223 0.060 0.000 2.477 87 L HA -0.005 4.335 4.340 -0.000 0.000 0.272 87 L C 0.887 177.742 176.870 -0.025 0.000 1.157 87 L CA -0.414 54.392 54.840 -0.056 0.000 0.889 87 L CB 0.372 42.341 42.059 -0.150 0.000 1.158 87 L HN 0.938 nan 8.230 nan 0.000 0.473 88 c N 0.606 119.195 118.600 -0.020 0.000 2.410 88 c HA -0.165 4.405 4.570 -0.000 0.000 0.281 88 c C 2.821 176.899 174.090 -0.019 0.000 1.318 88 c CA 1.249 57.563 56.329 -0.025 0.000 1.776 88 c CB -0.926 41.590 42.510 0.010 0.000 1.942 88 c HN 1.047 nan 8.230 nan 0.000 0.508 89 S N -0.995 114.698 115.700 -0.012 0.000 2.469 89 S HA -0.135 4.335 4.470 -0.000 0.000 0.238 89 S C 1.198 175.785 174.600 -0.022 0.000 0.998 89 S CA 1.533 59.725 58.200 -0.013 0.000 0.957 89 S CB -0.753 62.443 63.200 -0.007 0.000 0.764 89 S HN 0.714 nan 8.310 nan 0.000 0.514 90 c N 0.253 118.836 118.600 -0.028 0.000 2.791 90 c HA 0.424 4.994 4.570 -0.000 0.000 0.270 90 c C 1.464 175.525 174.090 -0.048 0.000 1.257 90 c CA -0.703 55.608 56.329 -0.031 0.000 1.699 90 c CB -1.639 40.858 42.510 -0.023 0.000 1.904 90 c HN 0.689 nan 8.230 nan 0.000 0.603 91 c N 0.600 119.169 118.600 -0.053 0.000 3.115 91 c HA 0.497 5.066 4.570 -0.000 0.000 0.277 91 c C 1.844 175.933 174.090 -0.002 0.000 1.460 91 c CA 0.421 56.709 56.329 -0.068 0.000 1.789 91 c CB -1.340 41.069 42.510 -0.169 0.000 2.674 91 c HN 0.770 nan 8.230 nan 0.000 0.582 92 G N 0.779 109.576 108.800 -0.005 0.000 2.175 92 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.244 92 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.244 92 G C 0.365 175.271 174.900 0.009 0.000 0.982 92 G CA 0.228 45.331 45.100 0.005 0.000 0.641 92 G HN 0.788 nan 8.290 nan 0.000 0.527 93 G N -1.156 107.649 108.800 0.009 0.000 3.008 93 G HA2 0.935 4.894 3.960 -0.000 0.000 0.181 93 G HA3 0.935 4.894 3.960 -0.000 0.000 0.181 93 G C 0.173 175.074 174.900 0.000 0.000 1.309 93 G CA 0.911 46.017 45.100 0.010 0.000 1.009 93 G HN 1.462 nan 8.290 nan 0.000 0.584 94 T N -5.049 109.507 114.554 0.003 0.000 2.716 94 T HA 0.431 4.780 4.350 -0.000 0.000 0.286 94 T C 1.212 175.921 174.700 0.016 0.000 1.052 94 T CA 0.506 62.606 62.100 0.000 0.000 1.024 94 T CB 0.996 69.859 68.868 -0.008 0.000 1.349 94 T HN 0.265 nan 8.240 nan 0.000 0.525 95 T N 1.286 115.854 114.554 0.022 0.000 2.822 95 T HA -0.033 4.317 4.350 -0.000 0.000 0.270 95 T C 1.558 176.282 174.700 0.040 0.000 1.064 95 T CA 2.000 64.135 62.100 0.058 0.000 1.131 95 T CB -0.684 68.217 68.868 0.055 0.000 0.858 95 T HN 0.974 nan 8.240 nan 0.000 0.483 96 T N -0.672 113.890 114.554 0.013 0.000 3.170 96 T HA 0.294 4.644 4.350 -0.000 0.000 0.288 96 T C 0.283 174.979 174.700 -0.008 0.000 0.992 96 T CA -0.348 61.751 62.100 -0.002 0.000 0.909 96 T CB 0.243 69.101 68.868 -0.018 0.000 1.133 96 T HN 0.414 nan 8.240 nan 0.000 0.530 97 T N -0.659 113.896 114.554 0.002 0.000 2.916 97 T HA 0.591 4.941 4.350 -0.000 0.000 0.298 97 T C -0.212 174.497 174.700 0.015 0.000 1.031 97 T CA -0.680 61.420 62.100 0.000 0.000 0.993 97 T CB 0.898 69.763 68.868 -0.005 0.000 1.045 97 T HN 0.212 nan 8.240 nan 0.000 0.454 98 c N 4.190 122.800 118.600 0.017 0.000 2.644 98 c HA 0.466 5.036 4.570 -0.000 0.000 0.417 98 c C -1.765 172.345 174.090 0.034 0.000 1.304 98 c CA -0.608 55.743 56.329 0.037 0.000 2.035 98 c CB -0.237 42.294 42.510 0.035 0.000 2.673 98 c HN 0.719 nan 8.230 nan 0.000 0.602 99 P HA 0.123 nan 4.420 nan 0.000 0.268 99 P C -2.495 174.808 177.300 0.006 0.000 1.208 99 P CA -0.589 62.542 63.100 0.053 0.000 0.777 99 P CB -0.316 31.474 31.700 0.149 0.000 0.875 100 P HA 0.020 nan 4.420 nan 0.000 0.264 100 P C 0.935 178.196 177.300 -0.066 0.000 1.183 100 P CA 1.493 64.574 63.100 -0.032 0.000 0.763 100 P CB -0.035 31.648 31.700 -0.028 0.000 0.807 101 G N 1.690 110.453 108.800 -0.062 0.000 2.162 101 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.260 101 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.260 101 G C 0.179 175.011 174.900 -0.113 0.000 0.976 101 G CA 0.310 45.361 45.100 -0.082 0.000 0.655 101 G HN 0.827 nan 8.290 nan 0.000 0.533 102 S N -0.788 114.849 115.700 -0.104 0.000 2.532 102 S HA 0.807 5.277 4.470 -0.000 0.000 0.301 102 S C -0.365 174.224 174.600 -0.019 0.000 1.083 102 S CA 0.110 58.255 58.200 -0.092 0.000 1.025 102 S CB 2.591 65.719 63.200 -0.119 0.000 1.056 102 S HN 0.530 nan 8.310 nan 0.000 0.494 103 T N 4.249 118.806 114.554 0.006 0.000 2.779 103 T HA 0.558 4.908 4.350 -0.000 0.000 0.280 103 T C -2.782 171.952 174.700 0.055 0.000 0.987 103 T CA -1.356 60.759 62.100 0.025 0.000 0.966 103 T CB 1.366 70.251 68.868 0.029 0.000 0.933 103 T HN 0.516 nan 8.240 nan 0.000 0.442 104 P HA 0.136 nan 4.420 nan 0.000 0.268 104 P C -0.158 177.213 177.300 0.118 0.000 1.205 104 P CA -0.441 62.700 63.100 0.069 0.000 0.771 104 P CB 0.316 32.013 31.700 -0.004 0.000 0.858 105 S N 2.929 118.752 115.700 0.204 0.000 2.548 105 S HA 0.261 4.730 4.470 -0.000 0.000 0.277 105 S C -1.527 173.255 174.600 0.303 0.000 1.315 105 S CA -0.959 57.396 58.200 0.259 0.000 1.050 105 S CB 0.340 63.734 63.200 0.324 0.000 0.918 105 S HN 0.371 nan 8.310 nan 0.000 0.497 106 P HA 0.142 nan 4.420 nan 0.000 0.231 106 P C 0.473 177.923 177.300 0.250 0.000 1.168 106 P CA 0.419 63.642 63.100 0.205 0.000 0.779 106 P CB -0.241 31.545 31.700 0.143 0.000 0.844 107 I N -3.046 117.675 120.570 0.251 0.000 2.957 107 I HA 0.748 4.918 4.170 -0.000 0.000 0.310 107 I C -0.353 175.703 176.117 -0.102 0.000 1.063 107 I CA -1.198 60.184 61.300 0.138 0.000 1.033 107 I CB 2.371 40.589 38.000 0.363 0.000 1.230 107 I HN -0.182 nan 8.210 nan 0.000 0.447 111 G N 2.530 111.469 108.800 0.232 0.000 2.473 111 G HA2 0.732 4.692 3.960 -0.000 0.000 0.321 111 G HA3 0.732 4.692 3.960 -0.000 0.000 0.321 111 G C -1.146 173.853 174.900 0.165 0.000 1.200 111 G CA -0.435 44.830 45.100 0.274 0.000 0.963 111 G HN 0.425 nan 8.290 nan 0.000 0.483 112 T N 0.446 115.093 114.554 0.155 0.000 2.772 112 T HA 0.464 4.814 4.350 -0.000 0.000 0.288 112 T C -0.533 174.289 174.700 0.203 0.000 0.994 112 T CA -0.141 62.052 62.100 0.155 0.000 0.951 112 T CB 0.495 69.430 68.868 0.113 0.000 0.933 112 T HN 0.571 nan 8.240 nan 0.000 0.447 113 c N 2.762 121.533 118.600 0.284 0.000 2.507 113 c HA 0.524 5.093 4.570 -0.000 0.000 0.319 113 c C 0.116 174.490 174.090 0.474 0.000 1.208 113 c CA -1.006 55.548 56.329 0.375 0.000 1.619 113 c CB 0.486 43.223 42.510 0.378 0.000 2.230 113 c HN 0.985 nan 8.230 nan 0.000 0.492 114 H N 2.224 121.463 119.070 0.283 0.000 2.562 114 H HA 0.349 4.905 4.556 -0.001 0.000 0.314 114 H C -0.002 175.315 175.328 -0.018 0.000 1.079 114 H CA 0.381 56.503 56.048 0.123 0.000 1.349 114 H CB 0.535 30.328 29.762 0.050 0.000 1.432 114 H HN 0.638 nan 8.280 nan 0.000 0.479 115 N N 6.646 124.781 118.700 -0.941 0.000 2.439 115 N HA 0.136 4.875 4.740 -0.000 0.000 0.249 115 N C -1.998 172.929 175.510 -0.973 0.000 1.003 115 N CA -2.456 49.762 53.050 -1.387 0.000 0.942 115 N CB 1.361 38.867 38.487 -1.634 0.000 1.115 115 N HN 0.472 nan 8.380 nan 0.000 0.505 116 P HA -0.111 nan 4.420 nan 0.000 0.223 116 P C 0.797 177.899 177.300 -0.330 0.000 1.151 116 P CA 1.180 64.082 63.100 -0.331 0.000 0.787 116 P CB 0.331 31.901 31.700 -0.216 0.000 0.788 117 H N 1.144 120.013 119.070 -0.335 0.000 2.299 117 H HA -0.087 4.469 4.556 -0.001 0.000 0.302 117 H C 1.370 176.588 175.328 -0.182 0.000 1.078 117 H CA 2.009 57.929 56.048 -0.213 0.000 1.323 117 H CB -0.342 29.295 29.762 -0.208 0.000 1.381 117 H HN 0.318 nan 8.280 nan 0.000 0.498 118 D N -1.252 119.086 120.400 -0.104 0.000 2.369 118 D HA 0.082 4.721 4.640 -0.000 0.000 0.211 118 D C 1.529 177.764 176.300 -0.107 0.000 1.077 118 D CA 0.650 54.603 54.000 -0.079 0.000 0.842 118 D CB 0.151 40.927 40.800 -0.040 0.000 0.947 118 D HN 0.450 nan 8.370 nan 0.000 0.509 119 G N 0.519 109.198 108.800 -0.201 0.000 2.168 119 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.263 119 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.263 119 G C 0.096 174.941 174.900 -0.092 0.000 0.977 119 G CA 0.549 45.577 45.100 -0.119 0.000 0.659 119 G HN 0.508 nan 8.290 nan 0.000 0.533 120 K N 0.202 120.470 120.400 -0.221 0.000 2.123 120 K HA 0.567 4.887 4.320 -0.000 0.000 0.248 120 K C -1.036 175.405 176.600 -0.265 0.000 0.969 120 K CA -0.975 55.181 56.287 -0.219 0.000 0.882 120 K CB 1.052 33.364 32.500 -0.312 0.000 1.080 120 K HN 0.025 nan 8.250 nan 0.000 0.441 121 D N 0.703 120.974 120.400 -0.216 0.000 2.177 121 D HA 0.296 4.936 4.640 -0.000 0.000 0.247 121 D C -1.144 174.998 176.300 -0.263 0.000 1.063 121 D CA -0.003 53.957 54.000 -0.067 0.000 0.867 121 D CB 0.650 41.475 40.800 0.041 0.000 1.168 121 D HN 0.242 nan 8.370 nan 0.000 0.445 122 Y N 0.783 121.164 120.300 0.136 0.000 2.462 122 Y HA 0.357 4.907 4.550 -0.000 0.000 0.346 122 Y C -0.449 175.523 175.900 0.121 0.000 0.976 122 Y CA -1.295 56.895 58.100 0.151 0.000 1.044 122 Y CB 1.153 39.785 38.460 0.286 0.000 1.230 122 Y HN 0.081 nan 8.280 nan 0.000 0.455 123 L N 4.824 126.168 121.223 0.201 0.000 2.360 123 L HA 0.209 4.549 4.340 -0.000 0.000 0.276 123 L C -0.423 176.474 176.870 0.046 0.000 1.121 123 L CA -0.170 54.728 54.840 0.097 0.000 0.845 123 L CB -0.288 41.799 42.059 0.047 0.000 1.143 123 L HN 0.363 nan 8.230 nan 0.000 0.452 124 I N 1.997 122.528 120.570 -0.065 0.000 2.433 124 I HA 0.274 4.443 4.170 -0.000 0.000 0.292 124 I C 0.300 176.127 176.117 -0.483 0.000 1.001 124 I CA -0.320 60.799 61.300 -0.302 0.000 1.119 124 I CB 1.661 39.390 38.000 -0.451 0.000 1.289 124 I HN 0.493 nan 8.210 nan 0.000 0.438 125 S N 5.975 121.418 115.700 -0.429 0.000 2.438 125 S HA 0.462 4.931 4.470 -0.000 0.000 0.293 125 S C -0.803 173.508 174.600 -0.482 0.000 1.141 125 S CA -0.308 57.660 58.200 -0.387 0.000 1.080 125 S CB 0.092 63.198 63.200 -0.156 0.000 0.978 125 S HN 0.332 nan 8.310 nan 0.000 0.479 126 Y N 5.208 125.395 120.300 -0.188 0.000 2.821 126 Y HA 0.272 4.821 4.550 -0.000 0.000 0.331 126 Y C 1.072 176.891 175.900 -0.135 0.000 1.251 126 Y CA -0.733 57.307 58.100 -0.100 0.000 1.494 126 Y CB 0.015 38.427 38.460 -0.080 0.000 1.493 126 Y HN 0.602 nan 8.280 nan 0.000 0.496 127 H N 1.511 120.622 119.070 0.069 0.000 2.732 127 H HA 0.072 4.627 4.556 -0.001 0.000 0.351 127 H C -0.353 175.083 175.328 0.181 0.000 1.090 127 H CA 0.041 56.148 56.048 0.097 0.000 1.431 127 H CB 0.998 30.792 29.762 0.052 0.000 1.447 127 H HN 0.511 nan 8.280 nan 0.000 0.582 128 D N 1.293 121.903 120.400 0.351 0.000 2.340 128 D HA 0.171 4.811 4.640 -0.000 0.000 0.251 128 D C -0.099 176.348 176.300 0.246 0.000 1.080 128 D CA -0.193 54.022 54.000 0.357 0.000 0.971 128 D CB 1.219 42.313 40.800 0.491 0.000 1.137 128 D HN 0.395 nan 8.370 nan 0.000 0.475 129 c N 1.101 119.796 118.600 0.158 0.000 2.355 129 c HA 0.645 5.215 4.570 -0.000 0.000 0.332 129 c C 0.213 174.355 174.090 0.086 0.000 1.255 129 c CA -0.626 55.769 56.329 0.110 0.000 1.792 129 c CB 0.121 42.693 42.510 0.103 0.000 2.300 129 c HN 0.553 nan 8.230 nan 0.000 0.515 130 c N 0.779 119.431 118.600 0.086 0.000 2.971 130 c HA 0.891 5.461 4.570 -0.000 0.000 0.310 130 c C 1.067 175.174 174.090 0.028 0.000 1.285 130 c CA 0.409 56.790 56.329 0.087 0.000 1.593 130 c CB 0.906 43.491 42.510 0.126 0.000 2.076 130 c HN 1.277 nan 8.230 nan 0.000 0.472 131 G N 1.327 110.145 108.800 0.029 0.000 2.136 131 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.242 131 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.242 131 G C -0.412 174.450 174.900 -0.064 0.000 0.989 131 G CA 0.357 45.453 45.100 -0.007 0.000 0.682 131 G HN 0.747 nan 8.290 nan 0.000 0.522 132 K N 0.183 120.526 120.400 -0.095 0.000 2.508 132 K HA 0.561 4.881 4.320 -0.000 0.000 0.260 132 K C 0.614 177.199 176.600 -0.026 0.000 0.949 132 K CA -0.263 55.924 56.287 -0.166 0.000 0.834 132 K CB 1.750 33.938 32.500 -0.520 0.000 1.365 132 K HN 0.252 nan 8.250 nan 0.000 0.437 133 T N -0.982 113.576 114.554 0.006 0.000 2.748 133 T HA 0.299 4.649 4.350 -0.000 0.000 0.304 133 T C 0.582 175.360 174.700 0.130 0.000 1.041 133 T CA -0.834 61.307 62.100 0.068 0.000 1.033 133 T CB 0.627 69.516 68.868 0.034 0.000 0.995 133 T HN 0.609 nan 8.240 nan 0.000 0.536 134 A N 0.094 122.964 122.820 0.084 0.000 2.566 134 A HA 0.154 4.474 4.320 -0.000 0.000 0.245 134 A C 1.865 179.270 177.584 -0.298 0.000 1.056 134 A CA -0.081 51.947 52.037 -0.015 0.000 0.757 134 A CB -0.867 18.195 19.000 0.103 0.000 0.979 134 A HN 1.174 nan 8.150 nan 0.000 0.508 135 c N 2.518 120.738 118.600 -0.633 0.000 2.429 135 c HA 0.221 4.791 4.570 -0.000 0.000 0.277 135 c C 2.228 175.850 174.090 -0.781 0.000 1.262 135 c CA 1.673 57.591 56.329 -0.684 0.000 1.733 135 c CB -1.525 40.495 42.510 -0.817 0.000 2.010 135 c HN 2.191 nan 8.230 nan 0.000 0.483 136 G N 0.265 108.097 108.800 -1.614 0.000 2.176 136 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.253 136 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.253 136 G C 0.104 174.710 174.900 -0.491 0.000 0.979 136 G CA 0.477 44.940 45.100 -1.062 0.000 0.641 136 G HN 0.708 nan 8.290 nan 0.000 0.530 137 R N -1.427 118.835 120.500 -0.396 0.000 2.589 137 R HA 0.624 4.964 4.340 -0.000 0.000 0.293 137 R C 0.921 177.283 176.300 0.102 0.000 0.963 137 R CA -0.019 56.032 56.100 -0.083 0.000 0.905 137 R CB 1.247 31.484 30.300 -0.104 0.000 1.144 137 R HN 0.655 nan 8.270 nan 0.000 0.459 138 c N 1.967 120.629 118.600 0.103 0.000 4.056 138 c HA -0.141 4.428 4.570 -0.000 0.000 0.302 138 c C 0.571 174.756 174.090 0.160 0.000 1.356 138 c CA 0.408 56.797 56.329 0.100 0.000 2.074 138 c CB -2.384 40.152 42.510 0.045 0.000 1.328 138 c HN 0.787 nan 8.230 nan 0.000 0.684 139 Q N -0.186 119.746 119.800 0.220 0.000 2.311 139 Q HA 0.427 4.767 4.340 -0.000 0.000 0.272 139 Q C 0.008 175.995 176.000 -0.023 0.000 1.012 139 Q CA 0.381 56.233 55.803 0.081 0.000 0.891 139 Q CB 0.489 29.276 28.738 0.081 0.000 1.201 139 Q HN 0.810 nan 8.270 nan 0.000 0.391 140 c N 3.556 122.094 118.600 -0.103 0.000 2.707 140 c HA 0.492 5.062 4.570 -0.000 0.000 0.313 140 c C -0.015 173.993 174.090 -0.136 0.000 1.209 140 c CA -0.796 55.478 56.329 -0.092 0.000 1.635 140 c CB 1.515 43.972 42.510 -0.090 0.000 2.206 140 c HN 0.978 nan 8.230 nan 0.000 0.485 141 N N 0.646 119.284 118.700 -0.103 0.000 2.664 141 N HA 0.223 4.962 4.740 -0.000 0.000 0.287 141 N C -0.872 174.583 175.510 -0.091 0.000 1.869 141 N CA 0.059 53.037 53.050 -0.120 0.000 0.832 141 N CB 0.562 38.984 38.487 -0.108 0.000 1.293 141 N HN 0.722 nan 8.380 nan 0.000 0.498 142 T N 0.372 114.869 114.554 -0.095 0.000 2.907 142 T HA 0.335 4.685 4.350 -0.000 0.000 0.284 142 T C 0.529 175.180 174.700 -0.081 0.000 1.004 142 T CA -0.340 61.725 62.100 -0.059 0.000 1.063 142 T CB 1.634 70.490 68.868 -0.019 0.000 0.992 142 T HN 0.139 nan 8.240 nan 0.000 0.483 143 Q N 0.702 120.477 119.800 -0.042 0.000 2.084 143 Q HA 0.151 4.491 4.340 -0.000 0.000 0.230 143 Q C -0.102 175.895 176.000 -0.006 0.000 0.806 143 Q CA -0.114 55.666 55.803 -0.039 0.000 1.083 143 Q CB 0.655 29.374 28.738 -0.032 0.000 1.208 143 Q HN 0.606 nan 8.270 nan 0.000 0.462 144 T N 1.789 116.351 114.554 0.014 0.000 2.829 144 T HA 0.073 4.423 4.350 -0.000 0.000 0.293 144 T C 0.769 175.499 174.700 0.050 0.000 0.970 144 T CA 0.306 62.431 62.100 0.042 0.000 1.168 144 T CB 0.185 69.096 68.868 0.072 0.000 0.911 144 T HN 0.353 nan 8.240 nan 0.000 0.535 145 R N 0.041 120.569 120.500 0.046 0.000 4.000 145 R HA -0.155 4.185 4.340 -0.000 0.000 0.362 145 R C 0.373 176.700 176.300 0.045 0.000 1.183 145 R CA 0.831 56.962 56.100 0.050 0.000 1.011 145 R CB -0.872 29.468 30.300 0.066 0.000 1.501 145 R HN 0.651 nan 8.270 nan 0.000 0.553 146 E N 1.692 121.909 120.200 0.030 0.000 2.373 146 E HA 0.113 4.463 4.350 -0.000 0.000 0.267 146 E C -0.221 176.395 176.600 0.027 0.000 1.032 146 E CA 0.332 56.747 56.400 0.025 0.000 0.889 146 E CB 0.607 30.304 29.700 -0.004 0.000 0.984 146 E HN 0.049 nan 8.360 nan 0.000 0.425 147 R N 3.413 123.931 120.500 0.029 0.000 2.867 147 R HA 0.509 4.849 4.340 -0.000 0.000 0.268 147 R C -2.307 173.914 176.300 -0.131 0.000 1.014 147 R CA -2.210 53.863 56.100 -0.045 0.000 0.946 147 R CB 0.922 31.192 30.300 -0.050 0.000 1.208 147 R HN 0.407 nan 8.270 nan 0.000 0.477 148 P HA 0.102 nan 4.420 nan 0.000 0.275 148 P C 0.774 177.514 177.300 -0.934 0.000 1.270 148 P CA -0.149 62.522 63.100 -0.714 0.000 0.791 148 P CB 0.344 31.644 31.700 -0.667 0.000 1.089 149 G N -0.633 107.582 108.800 -0.974 0.000 2.559 149 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 149 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 149 G C 0.829 175.667 174.900 -0.103 0.000 1.126 149 G CA 0.490 45.333 45.100 -0.428 0.000 0.778 149 G HN 0.631 nan 8.290 nan 0.000 0.543 150 Y N -0.331 119.941 120.300 -0.046 0.000 2.578 150 Y HA 0.372 4.922 4.550 -0.000 0.000 0.297 150 Y C 0.762 176.697 175.900 0.059 0.000 1.176 150 Y CA -0.551 57.548 58.100 -0.002 0.000 1.315 150 Y CB -0.128 38.319 38.460 -0.021 0.000 1.031 150 Y HN 0.206 nan 8.280 nan 0.000 0.524 151 E N 0.255 120.403 120.200 -0.086 0.000 3.167 151 E HA 0.111 4.461 4.350 -0.000 0.000 0.212 151 E C -0.144 176.538 176.600 0.137 0.000 1.143 151 E CA -0.439 56.007 56.400 0.077 0.000 1.002 151 E CB -0.122 29.592 29.700 0.024 0.000 1.315 151 E HN 0.260 nan 8.360 nan 0.000 0.422 152 F N 0.358 120.309 119.950 0.000 0.000 2.161 152 F HA -0.128 4.399 4.527 -0.001 0.000 0.300 152 F C 1.122 176.925 175.800 0.005 0.000 1.089 152 F CA 1.274 59.230 58.000 -0.073 0.000 1.282 152 F CB 0.078 38.938 39.000 -0.234 0.000 1.010 152 F HN 0.315 nan 8.300 nan 0.000 0.485 153 F N -0.489 119.591 119.950 0.217 0.000 2.811 153 F HA 0.081 4.608 4.527 -0.000 0.000 0.301 153 F C 1.446 177.221 175.800 -0.042 0.000 1.151 153 F CA 0.338 58.338 58.000 -0.001 0.000 1.412 153 F CB -0.359 38.606 39.000 -0.057 0.000 1.113 153 F HN -0.108 nan 8.300 nan 0.000 0.579 154 L N -1.211 120.097 121.223 0.143 0.000 2.728 154 L HA 0.132 4.472 4.340 -0.000 0.000 0.238 154 L C 0.398 177.332 176.870 0.107 0.000 1.143 154 L CA 0.061 54.962 54.840 0.100 0.000 0.937 154 L CB -0.140 41.971 42.059 0.087 0.000 1.225 154 L HN 0.155 nan 8.230 nan 0.000 0.507 155 H N 1.309 120.368 119.070 -0.018 0.000 2.467 155 H HA 0.163 4.718 4.556 -0.000 0.000 0.326 155 H C -0.068 175.265 175.328 0.007 0.000 1.094 155 H CA -0.375 55.635 56.048 -0.063 0.000 1.253 155 H CB 1.424 31.097 29.762 -0.149 0.000 1.439 155 H HN 0.143 nan 8.280 nan 0.000 0.479 156 N N 2.977 121.426 118.700 -0.418 0.000 2.235 156 N HA -0.022 4.718 4.740 -0.000 0.000 0.231 156 N C -0.798 174.388 175.510 -0.541 0.000 1.177 156 N CA -0.369 52.469 53.050 -0.353 0.000 0.874 156 N CB 0.397 38.747 38.487 -0.228 0.000 1.097 156 N HN 0.456 nan 8.380 nan 0.000 0.518 157 D N 0.485 120.319 120.400 -0.943 0.000 2.388 157 D HA 0.088 4.728 4.640 -0.000 0.000 0.221 157 D C 0.396 176.391 176.300 -0.509 0.000 1.133 157 D CA 0.052 53.696 54.000 -0.593 0.000 0.831 157 D CB 0.974 41.568 40.800 -0.343 0.000 0.962 157 D HN 0.324 nan 8.370 nan 0.000 0.502 158 V N -1.685 117.844 119.914 -0.642 0.000 2.919 158 V HA 0.513 4.633 4.120 -0.000 0.000 0.316 158 V C -0.001 175.688 176.094 -0.675 0.000 1.077 158 V CA -1.264 60.685 62.300 -0.585 0.000 0.977 158 V CB 2.052 33.486 31.823 -0.649 0.000 1.039 158 V HN -0.231 nan 8.190 nan 0.000 0.441 159 N N 1.606 119.990 118.700 -0.527 0.000 2.402 159 N HA 0.223 4.963 4.740 -0.000 0.000 0.252 159 N C -0.035 175.247 175.510 -0.381 0.000 1.118 159 N CA -0.289 52.530 53.050 -0.384 0.000 0.945 159 N CB 0.314 38.683 38.487 -0.197 0.000 1.147 159 N HN 0.882 nan 8.380 nan 0.000 0.495 160 W N 2.213 123.467 121.300 -0.076 0.000 3.077 160 W HA 0.088 4.748 4.660 -0.000 0.000 0.245 160 W C 1.435 178.009 176.519 0.091 0.000 1.316 160 W CA -0.399 56.942 57.345 -0.007 0.000 1.537 160 W CB 0.139 29.584 29.460 -0.026 0.000 1.131 160 W HN 0.569 nan 8.180 nan 0.000 0.695 161 c N 1.050 119.808 118.600 0.264 0.000 2.539 161 c HA -0.106 4.464 4.570 -0.000 0.000 0.271 161 c C 2.705 176.887 174.090 0.153 0.000 1.412 161 c CA 0.543 57.012 56.329 0.232 0.000 1.729 161 c CB -1.783 40.879 42.510 0.254 0.000 1.739 161 c HN 0.523 nan 8.230 nan 0.000 0.570 162 M N 0.362 120.017 119.600 0.090 0.000 2.346 162 M HA -0.057 4.423 4.480 -0.000 0.000 0.263 162 M C 1.693 178.043 176.300 0.084 0.000 1.064 162 M CA 2.365 57.689 55.300 0.041 0.000 1.083 162 M CB -0.400 32.173 32.600 -0.046 0.000 1.399 162 M HN 0.207 nan 8.290 nan 0.000 0.435 163 A N 0.422 123.324 122.820 0.136 0.000 2.390 163 A HA 0.301 4.621 4.320 -0.000 0.000 0.232 163 A C 0.352 178.009 177.584 0.123 0.000 1.233 163 A CA -0.552 51.566 52.037 0.135 0.000 0.907 163 A CB -0.318 18.789 19.000 0.178 0.000 0.967 163 A HN 0.573 nan 8.150 nan 0.000 0.512 164 N N 0.180 118.954 118.700 0.124 0.000 2.399 164 N HA -0.003 4.737 4.740 -0.000 0.000 0.250 164 N C 0.935 176.491 175.510 0.078 0.000 1.272 164 N CA 0.313 53.426 53.050 0.105 0.000 0.928 164 N CB 0.646 39.202 38.487 0.114 0.000 1.158 164 N HN 0.538 nan 8.380 nan 0.000 0.463 165 E N 0.948 121.186 120.200 0.064 0.000 2.085 165 E HA -0.213 4.136 4.350 -0.000 0.000 0.194 165 E C 0.095 176.722 176.600 0.044 0.000 0.994 165 E CA 1.145 57.574 56.400 0.048 0.000 0.801 165 E CB 0.204 29.927 29.700 0.038 0.000 0.743 165 E HN 0.423 nan 8.360 nan 0.000 0.453 166 N N -0.301 118.428 118.700 0.048 0.000 2.399 166 N HA 0.035 4.774 4.740 -0.000 0.000 0.280 166 N C -0.280 175.270 175.510 0.068 0.000 1.008 166 N CA 0.131 53.210 53.050 0.048 0.000 0.894 166 N CB 1.783 40.289 38.487 0.033 0.000 1.273 166 N HN 0.094 nan 8.380 nan 0.000 0.486 167 S N 1.051 116.794 115.700 0.072 0.000 2.593 167 S HA 0.020 4.490 4.470 -0.000 0.000 0.217 167 S C 0.508 175.180 174.600 0.121 0.000 0.966 167 S CA -0.168 58.089 58.200 0.095 0.000 0.914 167 S CB -0.327 62.917 63.200 0.073 0.000 0.776 167 S HN 0.483 nan 8.310 nan 0.000 0.523 168 T N 3.751 118.368 114.554 0.105 0.000 2.902 168 T HA 0.182 4.531 4.350 -0.000 0.000 0.301 168 T C -0.511 174.303 174.700 0.190 0.000 1.012 168 T CA -0.039 62.139 62.100 0.130 0.000 1.151 168 T CB -0.172 68.746 68.868 0.084 0.000 0.946 168 T HN 0.382 nan 8.240 nan 0.000 0.542 169 F N 3.538 123.549 119.950 0.102 0.000 2.420 169 F HA 0.349 4.875 4.527 -0.001 0.000 0.352 169 F C 0.907 176.835 175.800 0.214 0.000 1.108 169 F CA -0.624 57.458 58.000 0.136 0.000 1.162 169 F CB 0.831 39.888 39.000 0.096 0.000 1.118 169 F HN 0.719 nan 8.300 nan 0.000 0.510 170 H N 4.865 123.475 119.070 -0.766 0.000 2.393 170 H HA 0.299 4.854 4.556 -0.001 0.000 0.301 170 H C -0.124 174.762 175.328 -0.736 0.000 1.019 170 H CA 1.105 56.812 56.048 -0.569 0.000 1.311 170 H CB 0.462 30.060 29.762 -0.273 0.000 1.475 170 H HN 0.717 nan 8.280 nan 0.000 0.572 171 c N -1.759 116.277 118.600 -0.940 0.000 3.295 171 c HA 0.702 5.272 4.570 -0.000 0.000 0.341 171 c C -0.796 173.242 174.090 -0.087 0.000 1.418 171 c CA -0.724 55.315 56.329 -0.484 0.000 1.240 171 c CB 1.350 43.667 42.510 -0.322 0.000 1.562 171 c HN 0.381 nan 8.230 nan 0.000 0.457 172 T N 2.051 116.700 114.554 0.159 0.000 2.829 172 T HA 0.759 5.109 4.350 -0.000 0.000 0.280 172 T C 0.216 175.012 174.700 0.161 0.000 0.999 172 T CA -0.020 62.229 62.100 0.249 0.000 0.983 172 T CB 1.584 70.601 68.868 0.249 0.000 0.968 172 T HN 1.144 nan 8.240 nan 0.000 0.446 173 T N -0.330 114.341 114.554 0.195 0.000 2.936 173 T HA 0.666 5.016 4.350 -0.000 0.000 0.282 173 T C -0.211 174.615 174.700 0.210 0.000 1.003 173 T CA -0.877 61.319 62.100 0.161 0.000 1.005 173 T CB 1.173 70.116 68.868 0.125 0.000 1.097 173 T HN 0.317 nan 8.240 nan 0.000 0.532 174 S N 1.022 116.810 115.700 0.147 0.000 2.539 174 S HA 0.460 4.930 4.470 -0.000 0.000 0.235 174 S C -0.601 173.936 174.600 -0.106 0.000 1.326 174 S CA -0.737 57.477 58.200 0.024 0.000 1.183 174 S CB 0.605 63.969 63.200 0.273 0.000 1.073 174 S HN 0.671 nan 8.310 nan 0.000 0.480 175 V N 3.933 123.753 119.914 -0.155 0.000 2.383 175 V HA 0.350 4.470 4.120 -0.000 0.000 0.275 175 V C 0.194 176.207 176.094 -0.136 0.000 1.036 175 V CA -0.764 61.482 62.300 -0.090 0.000 0.889 175 V CB 1.299 33.124 31.823 0.004 0.000 0.985 175 V HN 0.778 nan 8.190 nan 0.000 0.459 176 L N 5.553 126.708 121.223 -0.113 0.000 2.418 176 L HA 0.192 4.532 4.340 -0.000 0.000 0.274 176 L C 0.879 177.740 176.870 -0.015 0.000 1.135 176 L CA 0.435 55.228 54.840 -0.079 0.000 0.870 176 L CB 1.155 43.166 42.059 -0.080 0.000 1.154 176 L HN 0.537 nan 8.230 nan 0.000 0.462 177 V N 4.547 124.471 119.914 0.017 0.000 2.436 177 V HA 0.461 4.581 4.120 -0.000 0.000 0.240 177 V C 1.033 177.173 176.094 0.077 0.000 1.040 177 V CA 0.966 63.284 62.300 0.031 0.000 1.052 177 V CB -0.074 31.754 31.823 0.009 0.000 0.707 177 V HN 1.004 nan 8.190 nan 0.000 0.469 178 G N -1.495 107.394 108.800 0.149 0.000 2.317 178 G HA2 0.340 4.299 3.960 -0.000 0.000 0.293 178 G HA3 0.340 4.299 3.960 -0.000 0.000 0.293 178 G C -1.304 173.709 174.900 0.188 0.000 1.287 178 G CA -0.816 44.393 45.100 0.181 0.000 0.850 178 G HN 0.100 nan 8.290 nan 0.000 0.515 179 L N 0.000 121.237 121.223 0.024 0.000 2.949 179 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 179 L CA 0.000 54.710 54.840 -0.216 0.000 0.813 179 L CB 0.000 41.924 42.059 -0.225 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502