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 1tw6_1_A DATA FIRST_RESID 78 DATA SEQUENCE GPAFPGMGSE ELRLASFYDW PLTAEVPPEL LAAAGFFHTG HQDKVRCFFC DATA SEQUENCE YGGLQSWKRG DDPWTEHAKW FPGCQFLLRS KGQEYINNIH 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 78 G HA2 0.000 nan 3.960 nan 0.000 0.244 78 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 78 G C 0.000 174.572 174.900 -0.546 0.000 0.946 78 G CA 0.000 45.049 45.100 -0.084 0.000 0.502 79 P HA 0.402 nan 4.420 nan 0.000 0.271 79 P C 0.929 177.960 177.300 -0.449 0.000 1.218 79 P CA 0.429 62.908 63.100 -1.035 0.000 0.780 79 P CB 1.427 32.937 31.700 -0.316 0.000 0.901 80 A N 2.878 125.471 122.820 -0.379 0.000 1.933 80 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 80 A C 0.807 178.384 177.584 -0.011 0.000 1.175 80 A CA 1.243 53.172 52.037 -0.179 0.000 0.628 80 A CB -0.711 18.215 19.000 -0.124 0.000 0.814 80 A HN 0.529 nan 8.150 nan 0.000 0.444 81 F N -0.362 119.578 119.950 -0.017 0.000 2.769 81 F HA 0.472 4.999 4.527 -0.000 0.000 0.358 81 F C -2.667 173.220 175.800 0.144 0.000 1.285 81 F CA -3.387 54.666 58.000 0.088 0.000 1.199 81 F CB 1.261 40.436 39.000 0.292 0.000 1.558 81 F HN -0.039 nan 8.300 nan 0.000 0.583 82 P HA -0.070 nan 4.420 nan 0.000 0.218 82 P C 1.786 179.071 177.300 -0.026 0.000 1.148 82 P CA 1.641 64.825 63.100 0.140 0.000 0.822 82 P CB 0.178 31.934 31.700 0.092 0.000 0.784 83 G N -1.123 107.662 108.800 -0.025 0.000 2.470 83 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.220 83 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.220 83 G C 1.172 175.738 174.900 -0.557 0.000 1.121 83 G CA 0.583 45.559 45.100 -0.206 0.000 0.766 83 G HN 0.182 nan 8.290 nan 0.000 0.553 84 M N 1.339 120.400 119.600 -0.898 0.000 2.560 84 M HA 0.246 4.726 4.480 -0.000 0.000 0.297 84 M C 2.119 177.912 176.300 -0.845 0.000 1.201 84 M CA -0.330 54.472 55.300 -0.831 0.000 0.973 84 M CB 0.476 32.423 32.600 -1.088 0.000 1.401 84 M HN 0.180 nan 8.290 nan 0.000 0.497 85 G N 0.092 108.384 108.800 -0.846 0.000 2.534 85 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.217 85 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.217 85 G C 0.771 175.199 174.900 -0.787 0.000 1.128 85 G CA 0.263 44.611 45.100 -1.253 0.000 0.784 85 G HN 0.478 nan 8.290 nan 0.000 0.542 86 S N -0.058 115.351 115.700 -0.486 0.000 2.465 86 S HA 0.193 4.662 4.470 -0.000 0.000 0.279 86 S C 1.165 175.618 174.600 -0.245 0.000 1.201 86 S CA -0.227 57.803 58.200 -0.282 0.000 1.053 86 S CB 1.516 64.603 63.200 -0.190 0.000 0.953 86 S HN 0.437 nan 8.310 nan 0.000 0.488 87 E N 3.207 123.313 120.200 -0.157 0.000 2.118 87 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 87 E C 1.635 178.205 176.600 -0.049 0.000 0.992 87 E CA 1.499 57.850 56.400 -0.082 0.000 0.804 87 E CB -0.092 29.602 29.700 -0.011 0.000 0.741 87 E HN 0.928 nan 8.360 nan 0.000 0.458 88 E N 0.210 120.380 120.200 -0.050 0.000 2.077 88 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 88 E C 2.228 178.812 176.600 -0.028 0.000 0.989 88 E CA 0.979 57.363 56.400 -0.028 0.000 0.800 88 E CB -0.027 29.656 29.700 -0.029 0.000 0.746 88 E HN 0.325 nan 8.360 nan 0.000 0.452 89 L N 0.253 121.433 121.223 -0.072 0.000 2.046 89 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 89 L C 2.765 179.602 176.870 -0.055 0.000 1.077 89 L CA 1.182 55.971 54.840 -0.085 0.000 0.747 89 L CB -0.476 41.488 42.059 -0.158 0.000 0.896 89 L HN 0.124 nan 8.230 nan 0.000 0.432 90 R N -0.248 120.223 120.500 -0.049 0.000 2.081 90 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 90 R C 2.216 178.644 176.300 0.214 0.000 1.131 90 R CA 1.214 57.358 56.100 0.073 0.000 0.960 90 R CB -0.552 29.804 30.300 0.092 0.000 0.856 90 R HN 0.187 nan 8.270 nan 0.000 0.436 91 L N 0.933 122.250 121.223 0.158 0.000 2.083 91 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 91 L C 2.234 179.240 176.870 0.226 0.000 1.083 91 L CA 1.822 56.781 54.840 0.198 0.000 0.752 91 L CB -0.699 41.398 42.059 0.064 0.000 0.899 91 L HN 0.124 nan 8.230 nan 0.000 0.433 92 A N -1.042 121.861 122.820 0.138 0.000 1.972 92 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 92 A C 2.455 180.168 177.584 0.215 0.000 1.169 92 A CA 1.740 53.865 52.037 0.146 0.000 0.635 92 A CB -1.018 18.026 19.000 0.074 0.000 0.810 92 A HN 0.663 nan 8.150 nan 0.000 0.446 93 S N -1.147 114.628 115.700 0.125 0.000 2.447 93 S HA -0.056 4.414 4.470 -0.000 0.000 0.233 93 S C 1.088 175.636 174.600 -0.088 0.000 1.006 93 S CA 0.838 59.050 58.200 0.019 0.000 0.957 93 S CB -0.702 62.432 63.200 -0.110 0.000 0.773 93 S HN 0.371 nan 8.310 nan 0.000 0.507 94 F N 2.231 122.235 119.950 0.088 0.000 2.693 94 F HA 0.247 4.774 4.527 -0.000 0.000 0.303 94 F C 1.581 177.427 175.800 0.078 0.000 1.143 94 F CA -1.002 57.008 58.000 0.017 0.000 1.389 94 F CB -0.865 38.017 39.000 -0.197 0.000 1.060 94 F HN 0.370 nan 8.300 nan 0.000 0.535 95 Y N -1.051 119.384 120.300 0.225 0.000 2.256 95 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 95 Y C 1.240 177.253 175.900 0.187 0.000 1.155 95 Y CA 1.372 59.575 58.100 0.171 0.000 1.203 95 Y CB -0.621 37.903 38.460 0.107 0.000 0.980 95 Y HN 0.014 nan 8.280 nan 0.000 0.530 96 D N -0.204 120.058 120.400 -0.230 0.000 2.593 96 D HA -0.005 4.635 4.640 -0.000 0.000 0.241 96 D C -0.605 175.749 176.300 0.090 0.000 1.257 96 D CA -0.537 53.431 54.000 -0.055 0.000 0.828 96 D CB -0.494 40.179 40.800 -0.212 0.000 1.049 96 D HN 0.481 nan 8.370 nan 0.000 0.490 97 W N 2.266 123.513 121.300 -0.087 0.000 2.322 97 W HA 0.101 4.761 4.660 -0.000 0.000 0.328 97 W C -1.655 174.802 176.519 -0.102 0.000 1.395 97 W CA -1.258 55.970 57.345 -0.195 0.000 1.267 97 W CB 1.057 30.466 29.460 -0.084 0.000 1.259 97 W HN 0.108 nan 8.180 nan 0.000 0.560 98 P HA -0.004 nan 4.420 nan 0.000 0.249 98 P C 0.325 177.281 177.300 -0.573 0.000 1.229 98 P CA 0.849 63.653 63.100 -0.493 0.000 0.788 98 P CB 0.344 31.793 31.700 -0.418 0.000 1.072 99 L N 0.239 120.873 121.223 -0.981 0.000 3.059 99 L HA 0.188 4.528 4.340 -0.000 0.000 0.298 99 L C 1.703 178.553 176.870 -0.035 0.000 1.304 99 L CA -0.068 54.473 54.840 -0.499 0.000 0.855 99 L CB 0.239 41.983 42.059 -0.525 0.000 1.266 99 L HN -0.137 nan 8.230 nan 0.000 0.572 100 T N -2.846 111.753 114.554 0.074 0.000 2.746 100 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 100 T C 1.922 176.680 174.700 0.097 0.000 1.039 100 T CA 1.274 63.498 62.100 0.207 0.000 1.142 100 T CB 0.031 68.988 68.868 0.148 0.000 0.866 100 T HN 0.353 nan 8.240 nan 0.000 0.444 101 A N 1.619 124.469 122.820 0.049 0.000 1.969 101 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 101 A C 2.217 179.825 177.584 0.040 0.000 1.169 101 A CA 1.500 53.556 52.037 0.033 0.000 0.635 101 A CB -0.488 18.523 19.000 0.018 0.000 0.810 101 A HN 0.570 nan 8.150 nan 0.000 0.445 102 E N -1.196 119.034 120.200 0.050 0.000 2.102 102 E HA 0.140 4.490 4.350 -0.000 0.000 0.190 102 E C -0.248 176.408 176.600 0.093 0.000 0.971 102 E CA 0.886 57.324 56.400 0.064 0.000 0.821 102 E CB 0.286 30.017 29.700 0.051 0.000 0.777 102 E HN 0.216 nan 8.360 nan 0.000 0.460 103 V N 2.451 122.440 119.914 0.124 0.000 2.445 103 V HA 0.269 4.389 4.120 -0.000 0.000 0.283 103 V C -2.642 173.431 176.094 -0.035 0.000 1.014 103 V CA -1.997 60.337 62.300 0.058 0.000 0.852 103 V CB 1.474 33.322 31.823 0.042 0.000 1.021 103 V HN -0.030 nan 8.190 nan 0.000 0.435 104 P HA 0.154 nan 4.420 nan 0.000 0.263 104 P C -2.056 174.950 177.300 -0.490 0.000 1.195 104 P CA -0.988 61.993 63.100 -0.197 0.000 0.762 104 P CB 0.446 32.066 31.700 -0.133 0.000 0.799 105 P HA -0.205 nan 4.420 nan 0.000 0.217 105 P C 1.176 178.026 177.300 -0.750 0.000 1.148 105 P CA 1.485 63.907 63.100 -1.131 0.000 0.828 105 P CB 0.053 31.298 31.700 -0.759 0.000 0.783 106 E N -0.742 119.222 120.200 -0.394 0.000 2.085 106 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 106 E C 1.992 178.452 176.600 -0.234 0.000 0.994 106 E CA 1.015 57.274 56.400 -0.236 0.000 0.801 106 E CB -0.928 28.694 29.700 -0.130 0.000 0.743 106 E HN 0.230 nan 8.360 nan 0.000 0.453 107 L N -0.200 120.865 121.223 -0.263 0.000 2.072 107 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 107 L C 2.265 178.957 176.870 -0.296 0.000 1.079 107 L CA 0.695 55.408 54.840 -0.211 0.000 0.752 107 L CB -0.384 41.587 42.059 -0.146 0.000 0.906 107 L HN 0.178 nan 8.230 nan 0.000 0.436 108 L N -0.062 120.874 121.223 -0.480 0.000 2.017 108 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 108 L C 2.884 179.641 176.870 -0.189 0.000 1.073 108 L CA 1.422 55.995 54.840 -0.445 0.000 0.745 108 L CB -0.689 40.749 42.059 -1.035 0.000 0.894 108 L HN 0.220 nan 8.230 nan 0.000 0.432 109 A N -0.221 122.432 122.820 -0.278 0.000 1.902 109 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 109 A C 2.514 180.070 177.584 -0.046 0.000 1.181 109 A CA 1.646 53.660 52.037 -0.037 0.000 0.623 109 A CB -0.795 18.189 19.000 -0.027 0.000 0.818 109 A HN 0.401 nan 8.150 nan 0.000 0.443 110 A N -0.273 122.490 122.820 -0.095 0.000 1.978 110 A HA 0.181 4.501 4.320 -0.000 0.000 0.220 110 A C 2.206 179.701 177.584 -0.150 0.000 1.170 110 A CA 1.832 53.854 52.037 -0.025 0.000 0.636 110 A CB -0.737 18.267 19.000 0.007 0.000 0.810 110 A HN 1.132 nan 8.150 nan 0.000 0.448 111 A N -1.987 120.509 122.820 -0.539 0.000 2.278 111 A HA 0.434 4.754 4.320 -0.000 0.000 0.212 111 A C 1.652 178.902 177.584 -0.557 0.000 1.213 111 A CA 1.110 52.375 52.037 -1.286 0.000 0.840 111 A CB -0.912 17.448 19.000 -1.067 0.000 0.866 111 A HN 1.848 nan 8.150 nan 0.000 0.489 112 G N -2.008 106.696 108.800 -0.160 0.000 2.176 112 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.232 112 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.232 112 G C -0.095 174.726 174.900 -0.132 0.000 0.986 112 G CA 0.001 45.025 45.100 -0.126 0.000 0.643 112 G HN 0.312 nan 8.290 nan 0.000 0.522 113 F N 1.184 121.191 119.950 0.095 0.000 2.385 113 F HA 0.728 5.255 4.527 -0.000 0.000 0.336 113 F C 0.672 176.572 175.800 0.167 0.000 1.100 113 F CA -1.359 56.662 58.000 0.035 0.000 1.116 113 F CB 0.819 39.812 39.000 -0.012 0.000 1.166 113 F HN 0.189 nan 8.300 nan 0.000 0.511 114 F N -0.777 119.308 119.950 0.224 0.000 2.556 114 F HA 0.489 5.015 4.527 -0.000 0.000 0.327 114 F C -0.377 175.235 175.800 -0.314 0.000 1.059 114 F CA -1.279 56.666 58.000 -0.092 0.000 0.953 114 F CB 0.751 39.683 39.000 -0.113 0.000 1.227 114 F HN 0.511 nan 8.300 nan 0.000 0.478 115 H N 1.218 119.758 119.070 -0.882 0.000 2.690 115 H HA 0.122 4.678 4.556 -0.000 0.000 0.314 115 H C 0.932 176.179 175.328 -0.134 0.000 1.069 115 H CA 0.270 55.928 56.048 -0.649 0.000 1.436 115 H CB 1.686 30.903 29.762 -0.909 0.000 1.462 115 H HN 0.995 nan 8.280 nan 0.000 0.511 116 T N 1.128 115.572 114.554 -0.182 0.000 2.962 116 T HA 0.029 4.379 4.350 -0.000 0.000 0.270 116 T C 1.553 175.961 174.700 -0.487 0.000 1.088 116 T CA 0.798 62.788 62.100 -0.184 0.000 1.127 116 T CB 0.042 68.840 68.868 -0.116 0.000 0.883 116 T HN 0.884 nan 8.240 nan 0.000 0.493 117 G N 0.488 108.698 108.800 -0.984 0.000 2.194 117 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.236 117 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.236 117 G C -0.053 174.601 174.900 -0.412 0.000 0.987 117 G CA 0.077 44.687 45.100 -0.817 0.000 0.635 117 G HN 0.770 nan 8.290 nan 0.000 0.520 118 H N 0.786 119.710 119.070 -0.243 0.000 2.541 118 H HA 0.508 5.064 4.556 -0.000 0.000 0.316 118 H C 0.962 176.312 175.328 0.036 0.000 1.043 118 H CA -0.664 55.344 56.048 -0.066 0.000 1.232 118 H CB 1.009 30.747 29.762 -0.040 0.000 1.406 118 H HN 0.354 nan 8.280 nan 0.000 0.469 119 Q N 1.084 120.988 119.800 0.174 0.000 1.795 119 Q HA -0.303 4.037 4.340 -0.000 0.000 0.404 119 Q C 0.486 176.600 176.000 0.190 0.000 0.847 119 Q CA 1.973 57.846 55.803 0.117 0.000 0.799 119 Q CB -0.632 28.148 28.738 0.071 0.000 3.822 119 Q HN 0.917 nan 8.270 nan 0.000 0.742 120 D N 0.052 120.533 120.400 0.135 0.000 2.559 120 D HA 0.190 4.830 4.640 -0.000 0.000 0.234 120 D C -0.814 175.790 176.300 0.506 0.000 1.226 120 D CA -0.128 53.962 54.000 0.150 0.000 0.830 120 D CB -0.028 40.728 40.800 -0.074 0.000 1.028 120 D HN 0.260 nan 8.370 nan 0.000 0.492 121 K N 0.566 121.209 120.400 0.405 0.000 2.339 121 K HA 0.365 4.685 4.320 -0.000 0.000 0.286 121 K C 0.179 176.970 176.600 0.318 0.000 1.050 121 K CA -0.477 55.994 56.287 0.307 0.000 0.956 121 K CB 1.733 34.331 32.500 0.164 0.000 0.990 121 K HN 0.137 nan 8.250 nan 0.000 0.475 122 V N 0.294 120.345 119.914 0.228 0.000 3.046 122 V HA 0.685 4.805 4.120 -0.000 0.000 0.316 122 V C -0.718 175.288 176.094 -0.146 0.000 1.104 122 V CA -1.130 61.177 62.300 0.011 0.000 1.006 122 V CB 2.021 33.842 31.823 -0.003 0.000 1.058 122 V HN 0.829 nan 8.190 nan 0.000 0.440 123 R N 0.985 121.226 120.500 -0.431 0.000 2.651 123 R HA 0.622 4.962 4.340 -0.000 0.000 0.278 123 R C -1.250 174.848 176.300 -0.337 0.000 1.010 123 R CA -0.407 55.415 56.100 -0.464 0.000 0.896 123 R CB 1.855 31.676 30.300 -0.799 0.000 1.211 123 R HN 1.150 nan 8.270 nan 0.000 0.456 124 C N 5.641 124.891 119.300 -0.083 0.000 2.514 124 C HA 0.256 4.716 4.460 -0.000 0.000 0.392 124 C C 1.914 176.976 174.990 0.120 0.000 1.294 124 C CA -0.595 58.349 59.018 -0.123 0.000 1.957 124 C CB -0.862 26.720 27.740 -0.265 0.000 2.541 124 C HN 0.898 nan 8.230 nan 0.000 0.569 125 F N 4.277 124.329 119.950 0.171 0.000 2.293 125 F HA 0.052 4.579 4.527 -0.000 0.000 0.300 125 F C 1.354 177.294 175.800 0.234 0.000 1.086 125 F CA 1.099 59.266 58.000 0.279 0.000 1.375 125 F CB -0.839 38.161 39.000 0.000 0.000 1.045 125 F HN 0.579 nan 8.300 nan 0.000 0.516 126 F N 1.463 120.799 119.950 -1.023 0.000 2.164 126 F HA -0.009 4.518 4.527 -0.000 0.000 0.287 126 F C 2.569 178.253 175.800 -0.193 0.000 1.086 126 F CA 1.340 58.876 58.000 -0.773 0.000 1.249 126 F CB -0.673 37.792 39.000 -0.891 0.000 1.059 126 F HN 0.219 nan 8.300 nan 0.000 0.490 127 C N -2.264 117.138 119.300 0.169 0.000 2.673 127 C HA 0.199 4.659 4.460 -0.000 0.000 0.264 127 C C 1.204 176.255 174.990 0.100 0.000 1.304 127 C CA -0.242 58.869 59.018 0.155 0.000 1.727 127 C CB -1.737 26.103 27.740 0.167 0.000 1.932 127 C HN 0.638 nan 8.230 nan 0.000 0.563 128 Y N 1.391 121.644 120.300 -0.078 0.000 4.604 128 Y HA -0.141 4.409 4.550 -0.000 0.000 0.230 128 Y C 0.972 176.756 175.900 -0.193 0.000 1.066 128 Y CA 0.551 58.620 58.100 -0.052 0.000 1.990 128 Y CB -1.473 36.985 38.460 -0.003 0.000 1.619 128 Y HN 0.631 nan 8.280 nan 0.000 0.649 129 G N 0.726 109.252 108.800 -0.456 0.000 2.380 129 G HA2 0.491 4.451 3.960 -0.000 0.000 0.262 129 G HA3 0.491 4.451 3.960 -0.000 0.000 0.262 129 G C 0.519 175.145 174.900 -0.458 0.000 1.243 129 G CA 0.175 44.664 45.100 -1.017 0.000 0.865 129 G HN 0.766 nan 8.290 nan 0.000 0.513 130 G N 0.553 109.284 108.800 -0.115 0.000 2.379 130 G HA2 0.601 4.561 3.960 -0.000 0.000 0.327 130 G HA3 0.601 4.561 3.960 -0.000 0.000 0.327 130 G C -0.692 174.275 174.900 0.111 0.000 1.145 130 G CA -0.633 44.462 45.100 -0.008 0.000 0.905 130 G HN 0.615 nan 8.290 nan 0.000 0.466 131 L N 1.089 122.336 121.223 0.040 0.000 2.401 131 L HA 0.624 4.963 4.340 -0.000 0.000 0.266 131 L C 0.004 176.849 176.870 -0.043 0.000 0.991 131 L CA -0.840 53.924 54.840 -0.127 0.000 0.818 131 L CB 2.462 44.368 42.059 -0.256 0.000 1.321 131 L HN 0.831 nan 8.230 nan 0.000 0.413 132 Q N -0.189 119.470 119.800 -0.234 0.000 2.882 132 Q HA 0.565 4.905 4.340 -0.000 0.000 0.315 132 Q C -0.577 175.261 176.000 -0.270 0.000 1.004 132 Q CA -0.915 54.839 55.803 -0.081 0.000 0.777 132 Q CB 1.864 30.591 28.738 -0.019 0.000 1.506 132 Q HN 0.429 nan 8.270 nan 0.000 0.489 133 S N -0.766 114.896 115.700 -0.063 0.000 3.711 133 S HA -0.156 4.314 4.470 -0.000 0.000 0.374 133 S C -1.041 173.496 174.600 -0.105 0.000 0.969 133 S CA 0.713 58.868 58.200 -0.076 0.000 1.198 133 S CB -1.645 61.483 63.200 -0.121 0.000 0.903 133 S HN 0.463 nan 8.310 nan 0.000 0.493 134 W N 2.148 123.449 121.300 0.001 0.000 2.210 134 W HA 0.424 5.084 4.660 -0.000 0.000 0.330 134 W C 0.780 177.310 176.519 0.018 0.000 1.334 134 W CA -0.186 57.181 57.345 0.036 0.000 1.227 134 W CB 0.450 29.980 29.460 0.116 0.000 1.178 134 W HN -0.000 nan 8.180 nan 0.000 0.560 135 K N 2.882 123.419 120.400 0.228 0.000 2.208 135 K HA 0.413 4.733 4.320 -0.000 0.000 0.247 135 K C -0.054 176.646 176.600 0.166 0.000 0.953 135 K CA -1.494 54.878 56.287 0.142 0.000 0.837 135 K CB 1.143 33.691 32.500 0.080 0.000 1.131 135 K HN 0.401 nan 8.250 nan 0.000 0.431 136 R N -0.007 120.559 120.500 0.109 0.000 2.494 136 R HA -0.005 4.335 4.340 -0.000 0.000 0.291 136 R C 0.959 177.321 176.300 0.103 0.000 0.953 136 R CA 1.690 57.847 56.100 0.094 0.000 1.098 136 R CB -0.300 30.035 30.300 0.059 0.000 0.911 136 R HN 0.978 nan 8.270 nan 0.000 0.407 137 G N 2.514 111.381 108.800 0.111 0.000 2.179 137 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 137 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 137 G C -0.196 174.790 174.900 0.143 0.000 0.977 137 G CA 0.099 45.263 45.100 0.107 0.000 0.641 137 G HN 0.629 nan 8.290 nan 0.000 0.533 138 D N 0.899 121.419 120.400 0.201 0.000 2.472 138 D HA 0.418 5.058 4.640 -0.000 0.000 0.237 138 D C 0.162 176.640 176.300 0.295 0.000 1.141 138 D CA 0.491 54.656 54.000 0.275 0.000 0.875 138 D CB 0.991 42.060 40.800 0.447 0.000 1.192 138 D HN 0.342 nan 8.370 nan 0.000 0.450 139 D N 1.755 122.334 120.400 0.298 0.000 2.349 139 D HA 0.269 4.908 4.640 -0.000 0.000 0.232 139 D C -1.918 174.629 176.300 0.411 0.000 1.071 139 D CA -2.017 52.160 54.000 0.295 0.000 0.832 139 D CB 1.692 42.652 40.800 0.266 0.000 1.086 139 D HN -0.067 nan 8.370 nan 0.000 0.504 140 P HA -0.123 nan 4.420 nan 0.000 0.215 140 P C 0.934 178.593 177.300 0.600 0.000 1.157 140 P CA 1.216 64.588 63.100 0.453 0.000 0.874 140 P CB 0.071 31.844 31.700 0.122 0.000 0.790 141 W N -0.609 120.962 121.300 0.451 0.000 2.358 141 W HA -0.157 4.503 4.660 -0.000 0.000 0.303 141 W C 2.483 179.308 176.519 0.510 0.000 1.208 141 W CA 1.233 58.837 57.345 0.431 0.000 1.274 141 W CB -1.160 28.426 29.460 0.210 0.000 1.138 141 W HN -0.090 nan 8.180 nan 0.000 0.515 142 T N 0.156 115.109 114.554 0.666 0.000 2.708 142 T HA -0.202 4.148 4.350 -0.000 0.000 0.266 142 T C 1.467 176.365 174.700 0.329 0.000 1.037 142 T CA 1.526 63.874 62.100 0.413 0.000 1.146 142 T CB -0.283 68.739 68.868 0.257 0.000 0.865 142 T HN 0.052 nan 8.240 nan 0.000 0.435 143 E N 0.412 120.849 120.200 0.395 0.000 2.106 143 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 143 E C 1.946 178.854 176.600 0.514 0.000 0.984 143 E CA 1.036 57.647 56.400 0.351 0.000 0.806 143 E CB -0.481 29.387 29.700 0.280 0.000 0.750 143 E HN 0.682 nan 8.360 nan 0.000 0.458 144 H N 0.299 119.759 119.070 0.651 0.000 2.319 144 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 144 H C 1.965 177.617 175.328 0.541 0.000 1.092 144 H CA 1.640 58.146 56.048 0.764 0.000 1.302 144 H CB 0.215 30.433 29.762 0.761 0.000 1.373 144 H HN 0.199 nan 8.280 nan 0.000 0.497 145 A N 0.525 123.712 122.820 0.611 0.000 1.929 145 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 145 A C 2.204 179.948 177.584 0.266 0.000 1.176 145 A CA 1.382 53.663 52.037 0.406 0.000 0.628 145 A CB -0.386 18.816 19.000 0.336 0.000 0.816 145 A HN 0.432 nan 8.150 nan 0.000 0.444 146 K N -1.367 119.045 120.400 0.020 0.000 2.026 146 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 146 K C 1.695 178.040 176.600 -0.424 0.000 1.048 146 K CA 1.904 57.947 56.287 -0.406 0.000 0.929 146 K CB -0.263 31.800 32.500 -0.729 0.000 0.713 146 K HN 0.677 nan 8.250 nan 0.000 0.439 147 W N -0.985 120.214 121.300 -0.168 0.000 2.683 147 W HA 0.166 4.826 4.660 -0.000 0.000 0.267 147 W C 0.123 176.306 176.519 -0.559 0.000 1.243 147 W CA -0.604 56.425 57.345 -0.526 0.000 1.380 147 W CB 0.498 29.344 29.460 -1.023 0.000 1.063 147 W HN -0.102 nan 8.180 nan 0.000 0.599 148 F N 0.770 120.999 119.950 0.466 0.000 2.564 148 F HA 0.335 4.862 4.527 -0.000 0.000 0.329 148 F C -1.786 174.214 175.800 0.334 0.000 1.458 148 F CA -2.928 55.306 58.000 0.390 0.000 1.117 148 F CB -0.159 39.100 39.000 0.433 0.000 1.383 148 F HN -0.263 nan 8.300 nan 0.000 0.571 149 P HA -0.057 nan 4.420 nan 0.000 0.225 149 P C 1.475 178.857 177.300 0.137 0.000 1.148 149 P CA 1.049 64.259 63.100 0.183 0.000 0.779 149 P CB 0.337 32.007 31.700 -0.051 0.000 0.780 150 G N -0.720 108.187 108.800 0.179 0.000 3.042 150 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.212 150 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.212 150 G C 0.301 175.294 174.900 0.155 0.000 1.166 150 G CA -0.178 45.004 45.100 0.136 0.000 0.767 150 G HN 0.375 nan 8.290 nan 0.000 0.546 151 C N 1.270 120.698 119.300 0.213 0.000 2.648 151 C HA 0.235 4.695 4.460 -0.000 0.000 0.415 151 C C 1.881 176.867 174.990 -0.007 0.000 1.366 151 C CA -0.353 58.778 59.018 0.188 0.000 1.756 151 C CB 0.504 28.429 27.740 0.307 0.000 2.549 151 C HN 0.509 nan 8.230 nan 0.000 0.597 152 Q N 3.672 123.381 119.800 -0.150 0.000 2.245 152 Q HA -0.063 4.276 4.340 -0.000 0.000 0.201 152 Q C 1.565 177.230 176.000 -0.557 0.000 0.955 152 Q CA 1.226 56.823 55.803 -0.344 0.000 0.870 152 Q CB -0.333 28.236 28.738 -0.282 0.000 0.945 152 Q HN 0.987 nan 8.270 nan 0.000 0.461 153 F N 1.427 120.804 119.950 -0.955 0.000 2.113 153 F HA -0.194 4.333 4.527 -0.000 0.000 0.297 153 F C 1.978 177.635 175.800 -0.238 0.000 1.103 153 F CA 0.865 58.518 58.000 -0.578 0.000 1.248 153 F CB -0.330 38.396 39.000 -0.457 0.000 0.999 153 F HN 0.098 nan 8.300 nan 0.000 0.475 154 L N 0.287 121.350 121.223 -0.267 0.000 2.013 154 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 154 L C 2.222 178.870 176.870 -0.369 0.000 1.073 154 L CA 1.964 56.625 54.840 -0.298 0.000 0.753 154 L CB -1.219 40.739 42.059 -0.167 0.000 0.890 154 L HN 0.346 nan 8.230 nan 0.000 0.432 155 L N -0.164 120.905 121.223 -0.256 0.000 2.017 155 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 155 L C 2.755 179.465 176.870 -0.267 0.000 1.073 155 L CA 2.100 56.813 54.840 -0.211 0.000 0.745 155 L CB -0.809 41.169 42.059 -0.135 0.000 0.894 155 L HN 0.389 nan 8.230 nan 0.000 0.432 156 R N -1.185 119.135 120.500 -0.300 0.000 2.096 156 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 156 R C 2.131 178.228 176.300 -0.340 0.000 1.127 156 R CA 1.623 57.564 56.100 -0.266 0.000 0.968 156 R CB -0.114 30.055 30.300 -0.218 0.000 0.861 156 R HN 0.469 nan 8.270 nan 0.000 0.440 157 S N 0.056 115.438 115.700 -0.530 0.000 2.362 157 S HA 0.025 4.495 4.470 -0.000 0.000 0.221 157 S C 1.446 175.661 174.600 -0.642 0.000 1.032 157 S CA 0.820 58.657 58.200 -0.605 0.000 0.973 157 S CB 0.162 62.851 63.200 -0.852 0.000 0.849 157 S HN 0.233 nan 8.310 nan 0.000 0.465 158 K N 0.291 120.249 120.400 -0.737 0.000 2.370 158 K HA 0.345 4.665 4.320 -0.000 0.000 0.194 158 K C 0.967 177.329 176.600 -0.397 0.000 1.070 158 K CA 0.581 56.405 56.287 -0.771 0.000 0.998 158 K CB 0.269 32.068 32.500 -1.169 0.000 0.911 158 K HN 0.396 nan 8.250 nan 0.000 0.533 159 G N 1.864 110.499 108.800 -0.275 0.000 2.758 159 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.686 159 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.686 159 G C 0.253 175.115 174.900 -0.062 0.000 1.389 159 G CA 0.048 45.061 45.100 -0.145 0.000 0.845 159 G HN 0.124 nan 8.290 nan 0.000 0.572 160 Q N -0.271 119.501 119.800 -0.046 0.000 2.172 160 Q HA 0.033 4.373 4.340 -0.000 0.000 0.200 160 Q C 2.468 178.467 176.000 -0.003 0.000 0.964 160 Q CA 2.374 58.163 55.803 -0.023 0.000 0.855 160 Q CB -0.086 28.633 28.738 -0.032 0.000 0.918 160 Q HN 0.665 nan 8.270 nan 0.000 0.444 161 E N -0.711 119.489 120.200 -0.000 0.000 2.085 161 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 161 E C 1.769 178.382 176.600 0.022 0.000 0.994 161 E CA 1.253 57.655 56.400 0.004 0.000 0.801 161 E CB -0.485 29.215 29.700 0.001 0.000 0.743 161 E HN 0.510 nan 8.360 nan 0.000 0.453 162 Y N 1.422 121.674 120.300 -0.079 0.000 2.145 162 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 162 Y C 2.229 178.107 175.900 -0.036 0.000 1.145 162 Y CA 1.548 59.601 58.100 -0.078 0.000 1.148 162 Y CB -0.304 38.069 38.460 -0.144 0.000 0.981 162 Y HN -0.080 nan 8.280 nan 0.000 0.507 163 I N 0.303 120.901 120.570 0.047 0.000 2.179 163 I HA -0.352 3.818 4.170 -0.000 0.000 0.242 163 I C 1.905 178.018 176.117 -0.007 0.000 1.088 163 I CA 1.506 62.818 61.300 0.020 0.000 1.357 163 I CB -0.588 37.448 38.000 0.060 0.000 1.051 163 I HN 0.269 nan 8.210 nan 0.000 0.409 164 N N 1.136 119.821 118.700 -0.024 0.000 2.149 164 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 164 N C 1.554 177.048 175.510 -0.025 0.000 1.019 164 N CA 1.189 54.227 53.050 -0.019 0.000 0.857 164 N CB -0.597 37.874 38.487 -0.027 0.000 0.997 164 N HN 0.350 nan 8.380 nan 0.000 0.426 165 N N 0.716 119.366 118.700 -0.082 0.000 2.270 165 N HA 0.031 4.771 4.740 -0.000 0.000 0.181 165 N C 1.770 177.193 175.510 -0.144 0.000 1.016 165 N CA 0.355 53.340 53.050 -0.108 0.000 0.870 165 N CB -0.123 38.286 38.487 -0.129 0.000 0.979 165 N HN 0.312 nan 8.380 nan 0.000 0.431 166 I N -0.241 120.209 120.570 -0.201 0.000 2.394 166 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 166 I C 0.536 176.512 176.117 -0.235 0.000 1.136 166 I CA 0.827 61.988 61.300 -0.232 0.000 1.425 166 I CB -0.091 37.741 38.000 -0.280 0.000 1.079 166 I HN 0.108 nan 8.210 nan 0.000 0.425 167 H N 0.000 118.980 119.070 -0.149 0.000 2.539 167 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 167 H CA 0.000 55.975 56.048 -0.121 0.000 1.023 167 H CB 0.000 29.703 29.762 -0.098 0.000 1.292 167 H HN 0.000 nan 8.280 nan 0.000 0.496