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 2ah1_1_H DATA FIRST_RESID 71 DATA SEQUENCE EVNScDYWRH cAVDGFLcSc cGGTTTTcPP GSTPSPISXI GTcHNPHDGK DATA SEQUENCE DYLISYHDcc GKTAcGRcQc NTQTRERPGY EFFLHNDVNW cMANENSTFH DATA SEQUENCE cTTSVLVGLA 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 0.000 176.448 176.600 -0.254 0.000 1.382 71 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 71 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 72 V N 0.600 120.223 119.914 -0.484 0.000 2.626 72 V HA 0.045 4.165 4.120 -0.000 0.000 0.252 72 V C 1.171 177.181 176.094 -0.140 0.000 1.067 72 V CA 1.851 63.707 62.300 -0.739 0.000 1.081 72 V CB -0.487 30.971 31.823 -0.609 0.000 0.686 72 V HN 0.170 nan 8.190 nan 0.000 0.468 73 N N 1.037 119.698 118.700 -0.066 0.000 2.383 73 N HA 0.135 4.875 4.740 -0.000 0.000 0.192 73 N C 0.617 176.165 175.510 0.062 0.000 1.141 73 N CA 0.759 53.818 53.050 0.015 0.000 0.851 73 N CB 0.230 38.711 38.487 -0.010 0.000 0.976 73 N HN 0.612 nan 8.380 nan 0.000 0.465 74 S N -0.706 115.058 115.700 0.108 0.000 2.541 74 S HA 0.175 4.645 4.470 -0.000 0.000 0.283 74 S C 1.437 176.183 174.600 0.243 0.000 1.196 74 S CA -0.700 57.587 58.200 0.144 0.000 1.062 74 S CB 0.693 63.973 63.200 0.133 0.000 1.009 74 S HN 0.305 nan 8.310 nan 0.000 0.502 75 c N 2.757 121.457 118.600 0.166 0.000 2.409 75 c HA -0.047 4.523 4.570 -0.000 0.000 0.284 75 c C 1.913 176.129 174.090 0.210 0.000 1.354 75 c CA 1.001 57.432 56.329 0.170 0.000 1.787 75 c CB -1.437 41.121 42.510 0.081 0.000 1.900 75 c HN 0.983 nan 8.230 nan 0.000 0.520 76 D N -1.267 119.249 120.400 0.194 0.000 2.340 76 D HA -0.064 4.575 4.640 -0.000 0.000 0.220 76 D C 0.518 176.953 176.300 0.225 0.000 1.039 76 D CA -0.432 53.675 54.000 0.178 0.000 0.866 76 D CB -0.894 39.988 40.800 0.137 0.000 0.913 76 D HN 0.616 nan 8.370 nan 0.000 0.523 77 Y N 2.139 122.498 120.300 0.098 0.000 2.712 77 Y HA -0.089 4.461 4.550 -0.000 0.000 0.333 77 Y C 1.905 177.759 175.900 -0.077 0.000 1.225 77 Y CA -0.760 57.331 58.100 -0.014 0.000 1.499 77 Y CB 0.577 38.913 38.460 -0.207 0.000 1.288 77 Y HN 0.133 nan 8.280 nan 0.000 0.575 78 W N 6.794 127.775 121.300 -0.532 0.000 2.350 78 W HA -0.230 4.430 4.660 0.000 0.000 0.289 78 W C 1.171 177.497 176.519 -0.321 0.000 1.215 78 W CA 1.503 58.647 57.345 -0.336 0.000 1.236 78 W CB -0.525 28.779 29.460 -0.260 0.000 1.130 78 W HN 0.687 nan 8.180 nan 0.000 0.541 79 R N 0.010 119.555 120.500 -1.592 0.000 2.299 79 R HA -0.028 4.311 4.340 -0.000 0.000 0.197 79 R C 0.870 176.987 176.300 -0.306 0.000 0.971 79 R CA 0.962 56.341 56.100 -1.201 0.000 1.030 79 R CB -0.978 28.443 30.300 -1.465 0.000 0.932 79 R HN 0.117 nan 8.270 nan 0.000 0.477 80 H N 0.702 119.716 119.070 -0.093 0.000 2.567 80 H HA 0.091 4.647 4.556 0.000 0.000 0.294 80 H C 1.457 176.814 175.328 0.048 0.000 1.050 80 H CA -0.716 55.385 56.048 0.089 0.000 1.168 80 H CB -0.041 29.774 29.762 0.090 0.000 1.422 80 H HN 0.445 nan 8.280 nan 0.000 0.562 81 c N -0.808 117.906 118.600 0.189 0.000 2.437 81 c HA 0.373 4.942 4.570 -0.000 0.000 0.283 81 c C 1.839 175.952 174.090 0.039 0.000 1.424 81 c CA 0.412 56.818 56.329 0.128 0.000 1.782 81 c CB -0.828 41.781 42.510 0.166 0.000 1.833 81 c HN 0.477 nan 8.230 nan 0.000 0.532 82 A N 0.158 122.931 122.820 -0.079 0.000 2.643 82 A HA 0.589 4.909 4.320 -0.000 0.000 0.295 82 A C 0.039 177.192 177.584 -0.719 0.000 1.065 82 A CA -0.065 51.792 52.037 -0.301 0.000 0.986 82 A CB -0.112 18.811 19.000 -0.128 0.000 1.212 82 A HN 0.327 nan 8.150 nan 0.000 0.516 83 V N 1.510 121.064 119.914 -0.600 0.000 2.508 83 V HA 0.234 4.353 4.120 -0.000 0.000 0.281 83 V C -0.372 175.534 176.094 -0.313 0.000 1.041 83 V CA 0.034 62.027 62.300 -0.511 0.000 1.016 83 V CB 1.224 32.877 31.823 -0.284 0.000 0.984 83 V HN 0.511 nan 8.190 nan 0.000 0.478 84 D N 3.715 123.933 120.400 -0.304 0.000 2.446 84 D HA 0.646 5.285 4.640 -0.000 0.000 0.251 84 D C 0.103 176.212 176.300 -0.319 0.000 1.137 84 D CA 0.619 54.448 54.000 -0.284 0.000 0.890 84 D CB 0.934 41.558 40.800 -0.293 0.000 1.071 84 D HN 0.798 nan 8.370 nan 0.000 0.528 85 G N 1.491 110.101 108.800 -0.316 0.000 2.367 85 G HA2 0.209 4.168 3.960 -0.000 0.000 0.272 85 G HA3 0.209 4.168 3.960 -0.000 0.000 0.272 85 G C -1.542 173.151 174.900 -0.345 0.000 1.271 85 G CA -0.949 43.957 45.100 -0.324 0.000 0.893 85 G HN 0.198 nan 8.290 nan 0.000 0.485 86 F N 0.926 120.975 119.950 0.165 0.000 2.427 86 F HA 0.578 5.105 4.527 -0.000 0.000 0.346 86 F C 0.861 176.622 175.800 -0.066 0.000 1.120 86 F CA -0.833 57.165 58.000 -0.003 0.000 1.033 86 F CB 1.721 40.674 39.000 -0.079 0.000 1.126 86 F HN 0.160 nan 8.300 nan 0.000 0.462 87 L N 3.301 124.557 121.223 0.055 0.000 2.477 87 L HA -0.007 4.333 4.340 -0.000 0.000 0.272 87 L C 0.857 177.711 176.870 -0.026 0.000 1.157 87 L CA -0.385 54.419 54.840 -0.059 0.000 0.889 87 L CB 0.381 42.354 42.059 -0.143 0.000 1.158 87 L HN 0.937 nan 8.230 nan 0.000 0.473 88 c N 0.561 119.149 118.600 -0.020 0.000 2.419 88 c HA -0.156 4.414 4.570 -0.000 0.000 0.281 88 c C 2.799 176.879 174.090 -0.017 0.000 1.336 88 c CA 1.178 57.492 56.329 -0.024 0.000 1.770 88 c CB -0.953 41.564 42.510 0.011 0.000 1.929 88 c HN 1.041 nan 8.230 nan 0.000 0.509 89 S N -1.039 114.656 115.700 -0.008 0.000 2.474 89 S HA -0.134 4.336 4.470 -0.000 0.000 0.235 89 S C 1.218 175.806 174.600 -0.020 0.000 0.997 89 S CA 1.492 59.687 58.200 -0.009 0.000 0.949 89 S CB -0.750 62.450 63.200 -0.000 0.000 0.766 89 S HN 0.709 nan 8.310 nan 0.000 0.517 90 c N 0.294 118.878 118.600 -0.027 0.000 2.791 90 c HA 0.414 4.984 4.570 -0.000 0.000 0.270 90 c C 1.490 175.550 174.090 -0.049 0.000 1.257 90 c CA -0.657 55.653 56.329 -0.032 0.000 1.699 90 c CB -1.623 40.872 42.510 -0.025 0.000 1.904 90 c HN 0.693 nan 8.230 nan 0.000 0.603 91 c N 0.497 119.065 118.600 -0.054 0.000 3.115 91 c HA 0.495 5.065 4.570 -0.000 0.000 0.277 91 c C 1.820 175.908 174.090 -0.003 0.000 1.460 91 c CA 0.410 56.697 56.329 -0.070 0.000 1.789 91 c CB -1.310 41.098 42.510 -0.169 0.000 2.674 91 c HN 0.762 nan 8.230 nan 0.000 0.582 92 G N 0.740 109.536 108.800 -0.006 0.000 2.175 92 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.244 92 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.244 92 G C 0.344 175.250 174.900 0.009 0.000 0.982 92 G CA 0.180 45.283 45.100 0.005 0.000 0.641 92 G HN 0.789 nan 8.290 nan 0.000 0.527 93 G N -1.123 107.683 108.800 0.010 0.000 2.990 93 G HA2 0.932 4.892 3.960 -0.000 0.000 0.208 93 G HA3 0.932 4.892 3.960 -0.000 0.000 0.208 93 G C 0.175 175.077 174.900 0.002 0.000 1.334 93 G CA 0.896 46.003 45.100 0.011 0.000 1.024 93 G HN 1.430 nan 8.290 nan 0.000 0.574 94 T N -5.007 109.550 114.554 0.006 0.000 2.742 94 T HA 0.440 4.790 4.350 -0.000 0.000 0.282 94 T C 1.155 175.868 174.700 0.021 0.000 1.025 94 T CA 0.416 62.519 62.100 0.004 0.000 1.020 94 T CB 1.070 69.936 68.868 -0.004 0.000 1.317 94 T HN 0.225 nan 8.240 nan 0.000 0.538 95 T N 1.287 115.859 114.554 0.030 0.000 2.849 95 T HA -0.008 4.341 4.350 -0.000 0.000 0.270 95 T C 1.513 176.244 174.700 0.050 0.000 1.066 95 T CA 1.946 64.088 62.100 0.070 0.000 1.130 95 T CB -0.622 68.291 68.868 0.075 0.000 0.864 95 T HN 0.969 nan 8.240 nan 0.000 0.481 96 T N -0.390 114.177 114.554 0.021 0.000 3.231 96 T HA 0.315 4.665 4.350 -0.000 0.000 0.292 96 T C 0.179 174.876 174.700 -0.004 0.000 1.001 96 T CA -0.432 61.671 62.100 0.004 0.000 0.920 96 T CB 0.180 69.041 68.868 -0.012 0.000 1.140 96 T HN 0.369 nan 8.240 nan 0.000 0.525 97 T N -0.852 113.706 114.554 0.006 0.000 2.933 97 T HA 0.582 4.932 4.350 -0.000 0.000 0.305 97 T C -0.253 174.457 174.700 0.017 0.000 1.092 97 T CA -0.678 61.424 62.100 0.003 0.000 1.008 97 T CB 0.861 69.727 68.868 -0.003 0.000 1.102 97 T HN 0.220 nan 8.240 nan 0.000 0.469 98 c N 3.979 122.590 118.600 0.018 0.000 2.601 98 c HA 0.481 5.051 4.570 -0.000 0.000 0.409 98 c C -1.805 172.305 174.090 0.033 0.000 1.293 98 c CA -0.629 55.722 56.329 0.036 0.000 2.101 98 c CB -0.200 42.331 42.510 0.034 0.000 2.639 98 c HN 0.718 nan 8.230 nan 0.000 0.592 99 P HA 0.108 nan 4.420 nan 0.000 0.267 99 P C -2.485 174.818 177.300 0.005 0.000 1.201 99 P CA -0.523 62.608 63.100 0.052 0.000 0.775 99 P CB -0.296 31.493 31.700 0.147 0.000 0.854 100 P HA -0.003 nan 4.420 nan 0.000 0.261 100 P C 0.956 178.218 177.300 -0.063 0.000 1.173 100 P CA 1.616 64.698 63.100 -0.030 0.000 0.760 100 P CB -0.095 31.590 31.700 -0.026 0.000 0.783 101 G N 1.809 110.572 108.800 -0.061 0.000 2.159 101 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.256 101 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.256 101 G C 0.173 175.006 174.900 -0.111 0.000 0.977 101 G CA 0.258 45.310 45.100 -0.080 0.000 0.652 101 G HN 0.821 nan 8.290 nan 0.000 0.531 102 S N -0.676 114.961 115.700 -0.105 0.000 2.537 102 S HA 0.801 5.271 4.470 -0.000 0.000 0.301 102 S C -0.355 174.232 174.600 -0.023 0.000 1.092 102 S CA 0.086 58.227 58.200 -0.097 0.000 1.048 102 S CB 2.534 65.657 63.200 -0.127 0.000 1.053 102 S HN 0.534 nan 8.310 nan 0.000 0.501 103 T N 4.029 118.584 114.554 0.001 0.000 2.779 103 T HA 0.533 4.882 4.350 -0.000 0.000 0.280 103 T C -2.764 171.968 174.700 0.054 0.000 0.987 103 T CA -1.289 60.825 62.100 0.023 0.000 0.966 103 T CB 1.266 70.150 68.868 0.026 0.000 0.933 103 T HN 0.457 nan 8.240 nan 0.000 0.442 104 P HA 0.106 nan 4.420 nan 0.000 0.267 104 P C -0.194 177.175 177.300 0.116 0.000 1.200 104 P CA -0.351 62.790 63.100 0.068 0.000 0.772 104 P CB 0.323 32.026 31.700 0.004 0.000 0.855 105 S N 3.155 118.972 115.700 0.196 0.000 2.545 105 S HA 0.302 4.771 4.470 -0.000 0.000 0.275 105 S C -1.563 173.217 174.600 0.300 0.000 1.299 105 S CA -1.026 57.325 58.200 0.253 0.000 1.048 105 S CB 0.580 63.971 63.200 0.320 0.000 0.938 105 S HN 0.359 nan 8.310 nan 0.000 0.496 106 P HA 0.144 nan 4.420 nan 0.000 0.236 106 P C 0.460 177.907 177.300 0.246 0.000 1.177 106 P CA 0.370 63.596 63.100 0.209 0.000 0.773 106 P CB -0.244 31.543 31.700 0.144 0.000 0.878 107 I N -3.142 117.572 120.570 0.241 0.000 3.067 107 I HA 0.751 4.921 4.170 -0.000 0.000 0.312 107 I C -0.337 175.693 176.117 -0.144 0.000 1.073 107 I CA -1.224 60.139 61.300 0.105 0.000 1.016 107 I CB 2.298 40.500 38.000 0.336 0.000 1.227 107 I HN -0.182 nan 8.210 nan 0.000 0.456 111 G N 2.492 111.416 108.800 0.206 0.000 2.498 111 G HA2 0.735 4.695 3.960 -0.000 0.000 0.312 111 G HA3 0.735 4.695 3.960 -0.000 0.000 0.312 111 G C -1.182 173.812 174.900 0.157 0.000 1.230 111 G CA -0.445 44.816 45.100 0.268 0.000 0.968 111 G HN 0.425 nan 8.290 nan 0.000 0.481 112 T N 0.438 115.085 114.554 0.155 0.000 2.772 112 T HA 0.462 4.811 4.350 -0.000 0.000 0.288 112 T C -0.590 174.231 174.700 0.202 0.000 0.994 112 T CA -0.146 62.045 62.100 0.153 0.000 0.951 112 T CB 0.452 69.385 68.868 0.108 0.000 0.933 112 T HN 0.570 nan 8.240 nan 0.000 0.447 113 c N 2.869 121.640 118.600 0.285 0.000 2.507 113 c HA 0.509 5.079 4.570 -0.000 0.000 0.319 113 c C 0.146 174.512 174.090 0.461 0.000 1.208 113 c CA -1.019 55.534 56.329 0.372 0.000 1.619 113 c CB 0.392 43.138 42.510 0.393 0.000 2.230 113 c HN 0.975 nan 8.230 nan 0.000 0.492 114 H N 2.374 121.597 119.070 0.255 0.000 2.580 114 H HA 0.308 4.864 4.556 -0.000 0.000 0.322 114 H C 0.115 175.419 175.328 -0.040 0.000 1.082 114 H CA 0.458 56.563 56.048 0.095 0.000 1.383 114 H CB 0.553 30.332 29.762 0.029 0.000 1.450 114 H HN 0.643 nan 8.280 nan 0.000 0.505 115 N N 6.616 124.769 118.700 -0.911 0.000 2.437 115 N HA 0.116 4.856 4.740 -0.000 0.000 0.243 115 N C -2.014 172.899 175.510 -0.995 0.000 1.041 115 N CA -2.357 49.864 53.050 -1.381 0.000 0.940 115 N CB 1.262 38.807 38.487 -1.570 0.000 1.133 115 N HN 0.484 nan 8.380 nan 0.000 0.506 116 P HA -0.065 nan 4.420 nan 0.000 0.226 116 P C 0.285 177.323 177.300 -0.437 0.000 1.153 116 P CA 1.201 64.046 63.100 -0.424 0.000 0.777 116 P CB 0.341 31.840 31.700 -0.335 0.000 0.794 117 H N 0.728 119.601 119.070 -0.328 0.000 2.372 117 H HA -0.059 4.496 4.556 -0.000 0.000 0.301 117 H C 1.482 176.701 175.328 -0.182 0.000 1.065 117 H CA 1.863 57.788 56.048 -0.206 0.000 1.364 117 H CB -0.347 29.302 29.762 -0.189 0.000 1.406 117 H HN 0.272 nan 8.280 nan 0.000 0.521 118 D N -1.554 118.767 120.400 -0.131 0.000 2.433 118 D HA 0.123 4.763 4.640 -0.000 0.000 0.211 118 D C 1.578 177.803 176.300 -0.126 0.000 1.114 118 D CA 0.523 54.465 54.000 -0.097 0.000 0.837 118 D CB 0.105 40.871 40.800 -0.057 0.000 0.984 118 D HN 0.383 nan 8.370 nan 0.000 0.505 119 G N 0.455 109.117 108.800 -0.229 0.000 2.162 119 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 119 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 119 G C 0.101 174.923 174.900 -0.130 0.000 0.976 119 G CA 0.498 45.508 45.100 -0.151 0.000 0.655 119 G HN 0.500 nan 8.290 nan 0.000 0.533 120 K N 0.375 120.618 120.400 -0.261 0.000 2.166 120 K HA 0.560 4.879 4.320 -0.000 0.000 0.245 120 K C -0.824 175.588 176.600 -0.313 0.000 0.967 120 K CA -0.919 55.217 56.287 -0.251 0.000 0.863 120 K CB 1.169 33.474 32.500 -0.326 0.000 1.107 120 K HN 0.085 nan 8.250 nan 0.000 0.436 121 D N 1.064 121.302 120.400 -0.270 0.000 2.168 121 D HA 0.281 4.920 4.640 -0.000 0.000 0.246 121 D C -0.894 175.214 176.300 -0.321 0.000 1.050 121 D CA -0.102 53.831 54.000 -0.112 0.000 0.857 121 D CB 1.064 41.880 40.800 0.026 0.000 1.169 121 D HN 0.303 nan 8.370 nan 0.000 0.453 122 Y N 0.153 120.528 120.300 0.125 0.000 2.477 122 Y HA 0.341 4.891 4.550 -0.000 0.000 0.347 122 Y C 0.154 176.128 175.900 0.123 0.000 0.981 122 Y CA -0.983 57.205 58.100 0.147 0.000 1.033 122 Y CB 1.657 40.288 38.460 0.285 0.000 1.245 122 Y HN 0.082 nan 8.280 nan 0.000 0.455 123 L N 4.844 126.188 121.223 0.202 0.000 2.360 123 L HA 0.300 4.639 4.340 -0.000 0.000 0.276 123 L C -0.741 176.157 176.870 0.046 0.000 1.121 123 L CA -0.164 54.734 54.840 0.096 0.000 0.845 123 L CB 0.206 42.292 42.059 0.045 0.000 1.143 123 L HN 0.407 nan 8.230 nan 0.000 0.452 124 I N 2.456 122.984 120.570 -0.070 0.000 2.433 124 I HA 0.237 4.407 4.170 -0.000 0.000 0.292 124 I C 0.079 175.907 176.117 -0.483 0.000 1.001 124 I CA -0.202 60.915 61.300 -0.305 0.000 1.119 124 I CB 1.715 39.448 38.000 -0.444 0.000 1.289 124 I HN 0.444 nan 8.210 nan 0.000 0.438 125 S N 6.018 121.459 115.700 -0.432 0.000 2.433 125 S HA 0.475 4.945 4.470 -0.000 0.000 0.310 125 S C -0.812 173.519 174.600 -0.448 0.000 1.097 125 S CA -0.339 57.629 58.200 -0.388 0.000 1.103 125 S CB 0.130 63.236 63.200 -0.158 0.000 0.992 125 S HN 0.339 nan 8.310 nan 0.000 0.469 126 Y N 5.306 125.511 120.300 -0.158 0.000 2.821 126 Y HA 0.255 4.805 4.550 -0.000 0.000 0.331 126 Y C 1.165 176.998 175.900 -0.111 0.000 1.251 126 Y CA -0.721 57.336 58.100 -0.072 0.000 1.494 126 Y CB -0.042 38.384 38.460 -0.056 0.000 1.493 126 Y HN 0.596 nan 8.280 nan 0.000 0.496 127 H N 1.439 120.554 119.070 0.074 0.000 2.732 127 H HA 0.066 4.621 4.556 -0.001 0.000 0.351 127 H C -0.352 175.089 175.328 0.188 0.000 1.090 127 H CA 0.055 56.165 56.048 0.104 0.000 1.431 127 H CB 1.003 30.797 29.762 0.054 0.000 1.447 127 H HN 0.508 nan 8.280 nan 0.000 0.582 128 D N 1.158 121.773 120.400 0.359 0.000 2.340 128 D HA 0.199 4.839 4.640 -0.000 0.000 0.251 128 D C -0.116 176.327 176.300 0.237 0.000 1.080 128 D CA -0.210 53.997 54.000 0.346 0.000 0.971 128 D CB 1.274 42.359 40.800 0.476 0.000 1.137 128 D HN 0.396 nan 8.370 nan 0.000 0.475 129 c N 0.916 119.607 118.600 0.152 0.000 2.382 129 c HA 0.678 5.248 4.570 -0.000 0.000 0.327 129 c C 0.135 174.276 174.090 0.084 0.000 1.250 129 c CA -0.607 55.787 56.329 0.108 0.000 1.707 129 c CB 0.245 42.818 42.510 0.105 0.000 2.272 129 c HN 0.559 nan 8.230 nan 0.000 0.506 130 c N 0.704 119.352 118.600 0.080 0.000 3.080 130 c HA 0.884 5.454 4.570 -0.000 0.000 0.307 130 c C 1.026 175.129 174.090 0.023 0.000 1.311 130 c CA 0.396 56.773 56.329 0.081 0.000 1.533 130 c CB 0.940 43.523 42.510 0.123 0.000 1.970 130 c HN 1.297 nan 8.230 nan 0.000 0.467 131 G N 1.367 110.182 108.800 0.025 0.000 2.143 131 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.249 131 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.249 131 G C -0.406 174.453 174.900 -0.067 0.000 0.981 131 G CA 0.360 45.455 45.100 -0.009 0.000 0.665 131 G HN 0.747 nan 8.290 nan 0.000 0.528 132 K N 0.329 120.664 120.400 -0.107 0.000 2.477 132 K HA 0.587 4.907 4.320 -0.000 0.000 0.255 132 K C 0.684 177.270 176.600 -0.025 0.000 0.952 132 K CA -0.249 55.932 56.287 -0.177 0.000 0.826 132 K CB 1.735 33.917 32.500 -0.530 0.000 1.331 132 K HN 0.250 nan 8.250 nan 0.000 0.437 133 T N -1.019 113.543 114.554 0.014 0.000 2.748 133 T HA 0.286 4.636 4.350 -0.000 0.000 0.304 133 T C 0.558 175.343 174.700 0.141 0.000 1.041 133 T CA -0.856 61.289 62.100 0.076 0.000 1.033 133 T CB 0.641 69.532 68.868 0.039 0.000 0.995 133 T HN 0.604 nan 8.240 nan 0.000 0.536 134 A N 0.141 123.016 122.820 0.092 0.000 2.566 134 A HA 0.167 4.487 4.320 -0.000 0.000 0.245 134 A C 1.869 179.275 177.584 -0.297 0.000 1.056 134 A CA -0.097 51.942 52.037 0.003 0.000 0.757 134 A CB -0.855 18.226 19.000 0.136 0.000 0.979 134 A HN 1.176 nan 8.150 nan 0.000 0.508 135 c N 2.516 120.734 118.600 -0.637 0.000 2.429 135 c HA 0.206 4.776 4.570 -0.000 0.000 0.277 135 c C 2.234 175.845 174.090 -0.798 0.000 1.262 135 c CA 1.679 57.581 56.329 -0.712 0.000 1.733 135 c CB -1.550 40.456 42.510 -0.839 0.000 2.010 135 c HN 2.173 nan 8.230 nan 0.000 0.483 136 G N 0.258 108.081 108.800 -1.630 0.000 2.179 136 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 136 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 136 G C 0.115 174.716 174.900 -0.498 0.000 0.977 136 G CA 0.499 44.970 45.100 -1.047 0.000 0.641 136 G HN 0.707 nan 8.290 nan 0.000 0.533 137 R N -1.458 118.803 120.500 -0.397 0.000 2.589 137 R HA 0.624 4.964 4.340 -0.000 0.000 0.293 137 R C 0.893 177.245 176.300 0.086 0.000 0.963 137 R CA -0.045 56.000 56.100 -0.091 0.000 0.905 137 R CB 1.273 31.507 30.300 -0.109 0.000 1.144 137 R HN 0.656 nan 8.270 nan 0.000 0.459 138 c N 1.868 120.525 118.600 0.095 0.000 4.209 138 c HA -0.140 4.430 4.570 -0.000 0.000 0.305 138 c C 0.562 174.747 174.090 0.158 0.000 1.339 138 c CA 0.394 56.781 56.329 0.097 0.000 2.062 138 c CB -2.399 40.136 42.510 0.043 0.000 1.307 138 c HN 0.795 nan 8.230 nan 0.000 0.706 139 Q N -0.177 119.754 119.800 0.218 0.000 2.313 139 Q HA 0.435 4.775 4.340 -0.000 0.000 0.266 139 Q C -0.001 175.991 176.000 -0.012 0.000 0.989 139 Q CA 0.378 56.238 55.803 0.096 0.000 0.890 139 Q CB 0.493 29.292 28.738 0.102 0.000 1.200 139 Q HN 0.809 nan 8.270 nan 0.000 0.396 140 c N 3.538 122.083 118.600 -0.091 0.000 2.707 140 c HA 0.495 5.065 4.570 -0.000 0.000 0.313 140 c C -0.042 173.971 174.090 -0.128 0.000 1.209 140 c CA -0.835 55.445 56.329 -0.083 0.000 1.635 140 c CB 1.500 43.963 42.510 -0.078 0.000 2.206 140 c HN 0.964 nan 8.230 nan 0.000 0.485 141 N N 0.699 119.341 118.700 -0.097 0.000 2.687 141 N HA 0.234 4.974 4.740 -0.000 0.000 0.275 141 N C -0.881 174.577 175.510 -0.088 0.000 1.789 141 N CA 0.070 53.051 53.050 -0.116 0.000 0.806 141 N CB 0.580 39.005 38.487 -0.105 0.000 1.256 141 N HN 0.732 nan 8.380 nan 0.000 0.500 142 T N 0.412 114.912 114.554 -0.091 0.000 2.907 142 T HA 0.351 4.701 4.350 -0.000 0.000 0.284 142 T C 0.485 175.140 174.700 -0.075 0.000 1.004 142 T CA -0.356 61.712 62.100 -0.055 0.000 1.063 142 T CB 1.646 70.505 68.868 -0.015 0.000 0.992 142 T HN 0.141 nan 8.240 nan 0.000 0.483 143 Q N 0.742 120.519 119.800 -0.037 0.000 2.055 143 Q HA 0.152 4.491 4.340 -0.000 0.000 0.226 143 Q C -0.171 175.829 176.000 -0.000 0.000 0.805 143 Q CA -0.131 55.653 55.803 -0.033 0.000 1.072 143 Q CB 0.676 29.397 28.738 -0.029 0.000 1.219 143 Q HN 0.604 nan 8.270 nan 0.000 0.451 144 T N 1.702 116.269 114.554 0.020 0.000 2.829 144 T HA 0.098 4.448 4.350 -0.000 0.000 0.293 144 T C 0.783 175.516 174.700 0.055 0.000 0.970 144 T CA 0.312 62.440 62.100 0.047 0.000 1.168 144 T CB 0.209 69.123 68.868 0.076 0.000 0.911 144 T HN 0.358 nan 8.240 nan 0.000 0.535 145 R N -0.007 120.522 120.500 0.049 0.000 3.994 145 R HA -0.145 4.195 4.340 -0.000 0.000 0.403 145 R C 0.359 176.688 176.300 0.049 0.000 1.126 145 R CA 0.815 56.947 56.100 0.053 0.000 1.143 145 R CB -0.828 29.514 30.300 0.069 0.000 1.695 145 R HN 0.650 nan 8.270 nan 0.000 0.555 146 E N 1.710 121.931 120.200 0.035 0.000 2.373 146 E HA 0.124 4.474 4.350 -0.000 0.000 0.267 146 E C -0.232 176.387 176.600 0.030 0.000 1.032 146 E CA 0.338 56.757 56.400 0.032 0.000 0.889 146 E CB 0.616 30.319 29.700 0.004 0.000 0.984 146 E HN 0.049 nan 8.360 nan 0.000 0.425 147 R N 3.285 123.804 120.500 0.031 0.000 2.867 147 R HA 0.518 4.858 4.340 -0.000 0.000 0.268 147 R C -2.298 173.924 176.300 -0.130 0.000 1.014 147 R CA -2.211 53.861 56.100 -0.047 0.000 0.946 147 R CB 0.792 31.057 30.300 -0.058 0.000 1.208 147 R HN 0.407 nan 8.270 nan 0.000 0.477 148 P HA 0.109 nan 4.420 nan 0.000 0.277 148 P C 0.763 177.496 177.300 -0.945 0.000 1.276 148 P CA -0.147 62.517 63.100 -0.726 0.000 0.788 148 P CB 0.347 31.629 31.700 -0.696 0.000 1.114 149 G N -0.562 107.626 108.800 -1.019 0.000 2.509 149 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.218 149 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.218 149 G C 0.854 175.702 174.900 -0.087 0.000 1.124 149 G CA 0.516 45.357 45.100 -0.432 0.000 0.776 149 G HN 0.635 nan 8.290 nan 0.000 0.547 150 Y N -0.301 119.969 120.300 -0.050 0.000 2.632 150 Y HA 0.354 4.904 4.550 -0.000 0.000 0.301 150 Y C 0.751 176.681 175.900 0.050 0.000 1.172 150 Y CA -0.448 57.649 58.100 -0.005 0.000 1.328 150 Y CB -0.129 38.318 38.460 -0.022 0.000 1.016 150 Y HN 0.203 nan 8.280 nan 0.000 0.529 151 E N 0.292 120.441 120.200 -0.085 0.000 3.167 151 E HA 0.111 4.461 4.350 -0.000 0.000 0.212 151 E C -0.200 176.472 176.600 0.120 0.000 1.143 151 E CA -0.444 55.997 56.400 0.068 0.000 1.002 151 E CB -0.066 29.643 29.700 0.016 0.000 1.315 151 E HN 0.266 nan 8.360 nan 0.000 0.422 152 F N 0.427 120.366 119.950 -0.018 0.000 2.134 152 F HA -0.098 4.429 4.527 -0.001 0.000 0.299 152 F C 1.096 176.882 175.800 -0.024 0.000 1.097 152 F CA 1.216 59.157 58.000 -0.098 0.000 1.264 152 F CB 0.111 38.944 39.000 -0.279 0.000 1.001 152 F HN 0.320 nan 8.300 nan 0.000 0.479 153 F N -0.476 119.589 119.950 0.192 0.000 2.773 153 F HA 0.107 4.634 4.527 -0.000 0.000 0.304 153 F C 1.442 177.207 175.800 -0.059 0.000 1.129 153 F CA 0.259 58.236 58.000 -0.038 0.000 1.378 153 F CB -0.306 38.639 39.000 -0.091 0.000 1.095 153 F HN -0.116 nan 8.300 nan 0.000 0.565 154 L N -1.032 120.274 121.223 0.140 0.000 2.667 154 L HA 0.118 4.458 4.340 -0.000 0.000 0.232 154 L C 0.389 177.327 176.870 0.114 0.000 1.138 154 L CA 0.119 55.021 54.840 0.102 0.000 0.921 154 L CB -0.203 41.908 42.059 0.087 0.000 1.180 154 L HN 0.174 nan 8.230 nan 0.000 0.487 155 H N 1.202 120.265 119.070 -0.012 0.000 2.459 155 H HA 0.157 4.713 4.556 -0.000 0.000 0.332 155 H C -0.060 175.280 175.328 0.019 0.000 1.094 155 H CA -0.385 55.629 56.048 -0.057 0.000 1.224 155 H CB 1.450 31.122 29.762 -0.149 0.000 1.449 155 H HN 0.142 nan 8.280 nan 0.000 0.484 156 N N 2.856 121.307 118.700 -0.415 0.000 2.200 156 N HA -0.027 4.713 4.740 -0.000 0.000 0.224 156 N C -0.746 174.435 175.510 -0.549 0.000 1.179 156 N CA -0.352 52.490 53.050 -0.347 0.000 0.877 156 N CB 0.396 38.753 38.487 -0.217 0.000 1.072 156 N HN 0.444 nan 8.380 nan 0.000 0.519 157 D N 0.544 120.379 120.400 -0.942 0.000 2.358 157 D HA 0.082 4.722 4.640 -0.000 0.000 0.224 157 D C 0.336 176.322 176.300 -0.524 0.000 1.123 157 D CA 0.074 53.714 54.000 -0.600 0.000 0.833 157 D CB 0.760 41.358 40.800 -0.336 0.000 0.946 157 D HN 0.331 nan 8.370 nan 0.000 0.505 158 V N -1.860 117.656 119.914 -0.663 0.000 2.960 158 V HA 0.516 4.636 4.120 -0.000 0.000 0.315 158 V C -0.102 175.543 176.094 -0.748 0.000 1.087 158 V CA -1.301 60.624 62.300 -0.624 0.000 0.982 158 V CB 2.135 33.555 31.823 -0.671 0.000 1.039 158 V HN -0.229 nan 8.190 nan 0.000 0.437 159 N N 1.689 120.036 118.700 -0.588 0.000 2.402 159 N HA 0.241 4.981 4.740 -0.000 0.000 0.252 159 N C 0.066 175.310 175.510 -0.444 0.000 1.118 159 N CA -0.337 52.450 53.050 -0.439 0.000 0.945 159 N CB 0.323 38.674 38.487 -0.228 0.000 1.147 159 N HN 0.878 nan 8.380 nan 0.000 0.495 160 W N 2.095 123.360 121.300 -0.059 0.000 2.961 160 W HA 0.048 4.708 4.660 0.000 0.000 0.240 160 W C 1.486 178.067 176.519 0.104 0.000 1.305 160 W CA -0.383 56.970 57.345 0.014 0.000 1.465 160 W CB 0.100 29.560 29.460 -0.001 0.000 1.135 160 W HN 0.559 nan 8.180 nan 0.000 0.688 161 c N 1.009 119.765 118.600 0.259 0.000 2.539 161 c HA -0.085 4.484 4.570 -0.000 0.000 0.271 161 c C 2.655 176.836 174.090 0.151 0.000 1.412 161 c CA 0.458 56.925 56.329 0.230 0.000 1.729 161 c CB -1.813 40.846 42.510 0.248 0.000 1.739 161 c HN 0.514 nan 8.230 nan 0.000 0.570 162 M N 0.333 119.988 119.600 0.090 0.000 2.346 162 M HA -0.048 4.432 4.480 -0.000 0.000 0.263 162 M C 1.659 178.013 176.300 0.091 0.000 1.064 162 M CA 2.315 57.643 55.300 0.048 0.000 1.083 162 M CB -0.400 32.183 32.600 -0.030 0.000 1.399 162 M HN 0.209 nan 8.290 nan 0.000 0.435 163 A N 0.375 123.280 122.820 0.143 0.000 2.390 163 A HA 0.310 4.630 4.320 -0.000 0.000 0.232 163 A C 0.304 177.963 177.584 0.124 0.000 1.233 163 A CA -0.565 51.556 52.037 0.140 0.000 0.907 163 A CB -0.281 18.828 19.000 0.183 0.000 0.967 163 A HN 0.559 nan 8.150 nan 0.000 0.512 164 N N 0.098 118.873 118.700 0.124 0.000 2.424 164 N HA 0.006 4.746 4.740 -0.000 0.000 0.257 164 N C 0.805 176.363 175.510 0.079 0.000 1.250 164 N CA 0.035 53.149 53.050 0.106 0.000 0.946 164 N CB 0.721 39.277 38.487 0.114 0.000 1.175 164 N HN 0.489 nan 8.380 nan 0.000 0.477 165 E N 0.712 120.951 120.200 0.065 0.000 2.118 165 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 165 E C 0.036 176.663 176.600 0.045 0.000 0.992 165 E CA 1.045 57.474 56.400 0.049 0.000 0.804 165 E CB 0.215 29.939 29.700 0.039 0.000 0.741 165 E HN 0.413 nan 8.360 nan 0.000 0.458 166 N N -0.290 118.439 118.700 0.048 0.000 2.399 166 N HA 0.031 4.771 4.740 -0.000 0.000 0.280 166 N C -0.252 175.298 175.510 0.067 0.000 1.008 166 N CA 0.046 53.124 53.050 0.047 0.000 0.894 166 N CB 1.748 40.254 38.487 0.032 0.000 1.273 166 N HN 0.007 nan 8.380 nan 0.000 0.486 167 S N 1.009 116.752 115.700 0.071 0.000 2.593 167 S HA 0.025 4.494 4.470 -0.000 0.000 0.217 167 S C 0.508 175.179 174.600 0.118 0.000 0.966 167 S CA -0.184 58.072 58.200 0.093 0.000 0.914 167 S CB -0.334 62.909 63.200 0.071 0.000 0.776 167 S HN 0.468 nan 8.310 nan 0.000 0.523 168 T N 3.696 118.313 114.554 0.104 0.000 2.867 168 T HA 0.212 4.561 4.350 -0.000 0.000 0.297 168 T C -0.504 174.310 174.700 0.190 0.000 0.989 168 T CA -0.136 62.042 62.100 0.130 0.000 1.159 168 T CB -0.113 68.805 68.868 0.084 0.000 0.928 168 T HN 0.380 nan 8.240 nan 0.000 0.538 169 F N 3.564 123.574 119.950 0.098 0.000 2.438 169 F HA 0.328 4.854 4.527 -0.001 0.000 0.356 169 F C 0.935 176.864 175.800 0.215 0.000 1.099 169 F CA -0.529 57.551 58.000 0.133 0.000 1.185 169 F CB 0.748 39.801 39.000 0.089 0.000 1.115 169 F HN 0.726 nan 8.300 nan 0.000 0.526 170 H N 4.888 123.518 119.070 -0.734 0.000 2.367 170 H HA 0.295 4.850 4.556 -0.001 0.000 0.304 170 H C -0.134 174.758 175.328 -0.727 0.000 1.023 170 H CA 1.141 56.856 56.048 -0.556 0.000 1.342 170 H CB 0.473 30.075 29.762 -0.267 0.000 1.486 170 H HN 0.705 nan 8.280 nan 0.000 0.596 171 c N -1.464 116.609 118.600 -0.878 0.000 3.306 171 c HA 0.698 5.268 4.570 -0.000 0.000 0.335 171 c C -0.714 173.319 174.090 -0.095 0.000 1.382 171 c CA -0.742 55.304 56.329 -0.471 0.000 1.254 171 c CB 1.339 43.661 42.510 -0.314 0.000 1.555 171 c HN 0.394 nan 8.230 nan 0.000 0.463 172 T N 2.178 116.824 114.554 0.153 0.000 2.823 172 T HA 0.747 5.097 4.350 -0.000 0.000 0.279 172 T C 0.293 175.085 174.700 0.154 0.000 0.998 172 T CA -0.007 62.236 62.100 0.237 0.000 0.994 172 T CB 1.495 70.501 68.868 0.231 0.000 0.960 172 T HN 1.152 nan 8.240 nan 0.000 0.448 173 T N -0.540 114.132 114.554 0.197 0.000 2.944 173 T HA 0.654 5.004 4.350 -0.000 0.000 0.284 173 T C -0.240 174.594 174.700 0.223 0.000 1.010 173 T CA -0.868 61.331 62.100 0.166 0.000 1.025 173 T CB 1.239 70.185 68.868 0.129 0.000 1.079 173 T HN 0.310 nan 8.240 nan 0.000 0.516 174 S N 1.177 116.973 115.700 0.160 0.000 2.395 174 S HA 0.448 4.918 4.470 -0.000 0.000 0.207 174 S C -0.507 174.043 174.600 -0.083 0.000 1.454 174 S CA -0.726 57.503 58.200 0.049 0.000 1.211 174 S CB 0.506 63.884 63.200 0.297 0.000 1.093 174 S HN 0.689 nan 8.310 nan 0.000 0.472 175 V N 3.744 123.583 119.914 -0.125 0.000 2.432 175 V HA 0.348 4.467 4.120 -0.000 0.000 0.275 175 V C 0.218 176.239 176.094 -0.121 0.000 1.043 175 V CA -0.733 61.522 62.300 -0.075 0.000 0.925 175 V CB 1.261 33.090 31.823 0.010 0.000 0.985 175 V HN 0.753 nan 8.190 nan 0.000 0.466 176 L N 5.475 126.639 121.223 -0.097 0.000 2.361 176 L HA 0.243 4.582 4.340 -0.000 0.000 0.278 176 L C 0.839 177.703 176.870 -0.010 0.000 1.113 176 L CA 0.258 55.057 54.840 -0.068 0.000 0.849 176 L CB 1.224 43.239 42.059 -0.074 0.000 1.155 176 L HN 0.550 nan 8.230 nan 0.000 0.452 177 V N 4.544 124.469 119.914 0.018 0.000 2.436 177 V HA 0.453 4.573 4.120 -0.000 0.000 0.240 177 V C 1.051 177.190 176.094 0.076 0.000 1.040 177 V CA 0.960 63.279 62.300 0.031 0.000 1.052 177 V CB -0.189 31.640 31.823 0.011 0.000 0.707 177 V HN 0.991 nan 8.190 nan 0.000 0.469 178 G N -1.232 107.657 108.800 0.147 0.000 2.323 178 G HA2 0.316 4.276 3.960 -0.000 0.000 0.291 178 G HA3 0.316 4.276 3.960 -0.000 0.000 0.291 178 G C -1.574 173.446 174.900 0.201 0.000 1.278 178 G CA -0.958 44.253 45.100 0.186 0.000 0.860 178 G HN 0.105 nan 8.290 nan 0.000 0.504 179 L N 1.090 122.336 121.223 0.038 0.000 2.456 179 L HA 0.480 4.820 4.340 -0.000 0.000 0.272 179 L C 1.433 178.248 176.870 -0.092 0.000 1.189 179 L CA -0.049 54.678 54.840 -0.189 0.000 0.846 179 L CB 0.816 42.751 42.059 -0.208 0.000 1.111 179 L HN 0.887 nan 8.230 nan 0.000 0.475 180 A N 0.000 122.754 122.820 -0.111 0.000 2.254 180 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 180 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 180 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486