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 2pr0_1_B DATA FIRST_RESID 101 DATA SEQUENCE WEETKEcAFT EFFKLAPLAS NPALSVcQDA SGWQMLPPAG YPTPEQLKLM DATA SEQUENCE cGTAEcFTLI DAIKALNPND cILVFGDVRL NVKKLVTEFE PScF 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 101 W HA 0.000 nan 4.660 nan 0.000 0.303 101 W C 0.000 176.537 176.519 0.030 0.000 1.175 101 W CA 0.000 57.361 57.345 0.026 0.000 1.226 101 W CB 0.000 29.478 29.460 0.031 0.000 1.126 102 E N 1.519 121.914 120.200 0.326 0.000 2.290 102 E HA 0.160 4.509 4.350 -0.002 0.000 0.277 102 E C 0.425 177.137 176.600 0.186 0.000 1.035 102 E CA 0.736 57.252 56.400 0.193 0.000 0.873 102 E CB 0.916 30.709 29.700 0.155 0.000 1.029 102 E HN 0.354 nan 8.360 nan 0.000 0.419 103 E N 2.613 122.897 120.200 0.140 0.000 2.511 103 E HA 0.061 4.410 4.350 -0.002 0.000 0.209 103 E C 0.600 177.258 176.600 0.097 0.000 0.986 103 E CA 0.944 57.420 56.400 0.126 0.000 0.974 103 E CB 0.907 30.673 29.700 0.110 0.000 1.030 103 E HN 0.738 nan 8.360 nan 0.000 0.490 104 T N -2.869 111.735 114.554 0.083 0.000 3.168 104 T HA 0.146 4.495 4.350 -0.002 0.000 0.261 104 T C 0.962 175.697 174.700 0.058 0.000 0.931 104 T CA -0.317 61.822 62.100 0.065 0.000 0.949 104 T CB 0.463 69.363 68.868 0.052 0.000 1.229 104 T HN -0.154 nan 8.240 nan 0.000 0.504 105 K N 2.364 122.799 120.400 0.059 0.000 2.472 105 K HA 0.088 4.406 4.320 -0.002 0.000 0.280 105 K C -0.519 176.113 176.600 0.054 0.000 1.028 105 K CA 0.238 56.556 56.287 0.052 0.000 1.045 105 K CB 0.343 32.874 32.500 0.052 0.000 0.902 105 K HN 0.409 nan 8.250 nan 0.000 0.478 106 E N 3.025 123.253 120.200 0.046 0.000 2.301 106 E HA 0.108 4.457 4.350 -0.002 0.000 0.275 106 E C -0.263 176.365 176.600 0.047 0.000 1.030 106 E CA -0.903 55.524 56.400 0.046 0.000 0.852 106 E CB 0.953 30.677 29.700 0.039 0.000 1.060 106 E HN 0.589 nan 8.360 nan 0.000 0.401 107 c N 2.251 120.879 118.600 0.047 0.000 2.700 107 c HA 0.308 4.877 4.570 -0.002 0.000 0.397 107 c C 0.979 175.096 174.090 0.046 0.000 1.301 107 c CA -0.761 55.593 56.329 0.041 0.000 2.219 107 c CB -0.377 42.151 42.510 0.030 0.000 2.699 107 c HN 0.767 nan 8.230 nan 0.000 0.669 108 A N 1.356 124.202 122.820 0.044 0.000 2.498 108 A HA 0.268 4.587 4.320 -0.002 0.000 0.239 108 A C 0.753 178.372 177.584 0.059 0.000 1.068 108 A CA -0.277 51.798 52.037 0.062 0.000 0.766 108 A CB -0.256 18.781 19.000 0.061 0.000 1.003 108 A HN 0.933 nan 8.150 nan 0.000 0.497 109 F N 2.568 122.484 119.950 -0.056 0.000 2.236 109 F HA -0.231 4.295 4.527 -0.002 0.000 0.302 109 F C 2.522 178.203 175.800 -0.199 0.000 1.073 109 F CA 2.638 60.564 58.000 -0.123 0.000 1.336 109 F CB -0.223 38.679 39.000 -0.163 0.000 1.040 109 F HN 0.658 nan 8.300 nan 0.000 0.507 110 T N -2.649 111.875 114.554 -0.051 0.000 3.007 110 T HA -0.199 4.150 4.350 -0.002 0.000 0.270 110 T C 1.648 176.243 174.700 -0.174 0.000 1.107 110 T CA 1.133 63.172 62.100 -0.103 0.000 1.118 110 T CB -0.515 68.475 68.868 0.202 0.000 0.889 110 T HN 0.443 nan 8.240 nan 0.000 0.506 111 E N 0.710 120.824 120.200 -0.144 0.000 2.160 111 E HA -0.148 4.200 4.350 -0.002 0.000 0.195 111 E C 1.555 178.041 176.600 -0.190 0.000 0.991 111 E CA 0.867 57.203 56.400 -0.105 0.000 0.810 111 E CB -0.724 28.943 29.700 -0.054 0.000 0.742 111 E HN 0.568 nan 8.360 nan 0.000 0.466 112 F N -0.193 119.439 119.950 -0.530 0.000 2.202 112 F HA -0.118 4.408 4.527 -0.002 0.000 0.301 112 F C 1.425 177.013 175.800 -0.353 0.000 1.082 112 F CA 1.384 59.050 58.000 -0.557 0.000 1.313 112 F CB -0.256 38.119 39.000 -1.041 0.000 1.024 112 F HN 0.084 nan 8.300 nan 0.000 0.495 113 F N 0.862 120.705 119.950 -0.177 0.000 2.502 113 F HA -0.117 4.409 4.527 -0.002 0.000 0.298 113 F C 2.190 177.872 175.800 -0.198 0.000 1.111 113 F CA 0.665 58.576 58.000 -0.149 0.000 1.445 113 F CB -0.498 38.490 39.000 -0.020 0.000 1.081 113 F HN -0.003 nan 8.300 nan 0.000 0.558 114 K N 0.948 121.314 120.400 -0.057 0.000 2.442 114 K HA -0.091 4.228 4.320 -0.002 0.000 0.198 114 K C 1.365 177.872 176.600 -0.155 0.000 1.042 114 K CA 1.088 57.330 56.287 -0.075 0.000 0.958 114 K CB -0.435 32.025 32.500 -0.067 0.000 0.766 114 K HN 0.381 nan 8.250 nan 0.000 0.474 115 L N 0.781 121.819 121.223 -0.309 0.000 2.599 115 L HA 0.094 4.433 4.340 -0.002 0.000 0.230 115 L C 2.483 179.204 176.870 -0.247 0.000 1.141 115 L CA 0.174 54.806 54.840 -0.348 0.000 0.877 115 L CB -0.362 41.322 42.059 -0.626 0.000 1.009 115 L HN 0.300 nan 8.230 nan 0.000 0.447 116 A N 1.339 124.061 122.820 -0.163 0.000 1.908 116 A HA -0.122 4.197 4.320 -0.002 0.000 0.218 116 A C -0.004 177.538 177.584 -0.070 0.000 1.181 116 A CA 1.447 53.433 52.037 -0.085 0.000 0.627 116 A CB -1.623 17.364 19.000 -0.022 0.000 0.818 116 A HN 0.288 nan 8.150 nan 0.000 0.445 117 P HA -0.122 nan 4.420 nan 0.000 0.219 117 P C 1.260 178.526 177.300 -0.056 0.000 1.146 117 P CA 0.731 63.802 63.100 -0.049 0.000 0.808 117 P CB -0.198 31.477 31.700 -0.041 0.000 0.779 118 L N -1.025 120.149 121.223 -0.081 0.000 2.191 118 L HA -0.157 4.182 4.340 -0.002 0.000 0.212 118 L C 2.391 179.218 176.870 -0.072 0.000 1.103 118 L CA 1.293 56.084 54.840 -0.081 0.000 0.769 118 L CB -1.143 40.847 42.059 -0.114 0.000 0.908 118 L HN -0.029 nan 8.230 nan 0.000 0.438 119 A N -0.093 122.686 122.820 -0.069 0.000 2.076 119 A HA -0.159 4.160 4.320 -0.002 0.000 0.220 119 A C 2.121 179.682 177.584 -0.038 0.000 1.160 119 A CA 1.863 53.868 52.037 -0.053 0.000 0.653 119 A CB -0.363 18.616 19.000 -0.035 0.000 0.801 119 A HN 0.521 nan 8.150 nan 0.000 0.455 120 S N -1.131 114.549 115.700 -0.033 0.000 2.749 120 S HA 0.168 4.637 4.470 -0.002 0.000 0.246 120 S C 0.025 174.612 174.600 -0.022 0.000 1.023 120 S CA -0.564 57.622 58.200 -0.024 0.000 1.012 120 S CB -0.372 62.817 63.200 -0.018 0.000 0.942 120 S HN 0.420 nan 8.310 nan 0.000 0.531 121 N N 3.449 122.132 118.700 -0.027 0.000 2.430 121 N HA 0.241 4.980 4.740 -0.002 0.000 0.265 121 N C -1.606 173.894 175.510 -0.016 0.000 1.100 121 N CA -1.610 51.428 53.050 -0.020 0.000 0.961 121 N CB 1.548 40.020 38.487 -0.025 0.000 1.075 121 N HN 0.060 nan 8.380 nan 0.000 0.478 122 P HA -0.088 nan 4.420 nan 0.000 0.222 122 P C 0.750 178.050 177.300 0.001 0.000 1.147 122 P CA 0.759 63.858 63.100 -0.002 0.000 0.790 122 P CB 0.187 31.889 31.700 0.004 0.000 0.780 123 A N -0.388 122.434 122.820 0.004 0.000 2.067 123 A HA -0.109 4.209 4.320 -0.002 0.000 0.219 123 A C 2.140 179.726 177.584 0.003 0.000 1.158 123 A CA 0.886 52.931 52.037 0.013 0.000 0.661 123 A CB -1.377 17.634 19.000 0.019 0.000 0.801 123 A HN 0.174 nan 8.150 nan 0.000 0.452 124 L N 0.800 122.013 121.223 -0.017 0.000 1.961 124 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 124 L C 2.846 179.693 176.870 -0.038 0.000 1.072 124 L CA 2.965 57.781 54.840 -0.039 0.000 0.749 124 L CB -0.726 41.294 42.059 -0.064 0.000 0.889 124 L HN 0.470 nan 8.230 nan 0.000 0.432 125 S N -1.565 114.115 115.700 -0.033 0.000 2.382 125 S HA -0.157 4.312 4.470 -0.002 0.000 0.228 125 S C 1.875 176.470 174.600 -0.008 0.000 1.027 125 S CA 1.420 59.603 58.200 -0.029 0.000 0.991 125 S CB -1.226 61.960 63.200 -0.023 0.000 0.823 125 S HN 0.283 nan 8.310 nan 0.000 0.469 126 V N 0.993 120.910 119.914 0.005 0.000 2.453 126 V HA -0.127 3.992 4.120 -0.002 0.000 0.247 126 V C 2.890 179.006 176.094 0.036 0.000 1.048 126 V CA 1.405 63.717 62.300 0.021 0.000 1.049 126 V CB -1.069 30.771 31.823 0.028 0.000 0.672 126 V HN 0.836 nan 8.190 nan 0.000 0.457 127 c N 0.113 118.738 118.600 0.040 0.000 2.446 127 c HA -0.164 4.404 4.570 -0.002 0.000 0.277 127 c C 2.822 176.962 174.090 0.084 0.000 1.275 127 c CA 1.329 57.699 56.329 0.069 0.000 1.727 127 c CB -0.906 41.648 42.510 0.075 0.000 2.010 127 c HN 0.628 nan 8.230 nan 0.000 0.486 128 Q N 0.070 119.892 119.800 0.038 0.000 2.124 128 Q HA -0.162 4.176 4.340 -0.002 0.000 0.202 128 Q C 1.634 177.649 176.000 0.025 0.000 0.977 128 Q CA 1.845 57.656 55.803 0.014 0.000 0.850 128 Q CB -0.182 28.503 28.738 -0.087 0.000 0.901 128 Q HN 0.657 nan 8.270 nan 0.000 0.429 129 D N 0.067 120.478 120.400 0.018 0.000 2.234 129 D HA -0.027 4.611 4.640 -0.002 0.000 0.205 129 D C 1.607 177.928 176.300 0.036 0.000 0.962 129 D CA 0.990 55.001 54.000 0.018 0.000 0.855 129 D CB 0.004 40.810 40.800 0.011 0.000 0.951 129 D HN 0.237 nan 8.370 nan 0.000 0.500 130 A N 0.462 123.312 122.820 0.049 0.000 1.930 130 A HA -0.073 4.246 4.320 -0.002 0.000 0.215 130 A C 2.220 179.845 177.584 0.069 0.000 1.176 130 A CA 1.832 53.904 52.037 0.058 0.000 0.632 130 A CB -0.162 18.879 19.000 0.068 0.000 0.819 130 A HN 0.286 nan 8.150 nan 0.000 0.445 131 S N -3.262 112.492 115.700 0.090 0.000 2.506 131 S HA 0.416 4.884 4.470 -0.002 0.000 0.219 131 S C 1.513 176.182 174.600 0.116 0.000 1.031 131 S CA 1.144 59.409 58.200 0.108 0.000 0.911 131 S CB 0.194 63.483 63.200 0.147 0.000 0.812 131 S HN 1.831 nan 8.310 nan 0.000 0.497 132 G N 0.484 109.345 108.800 0.102 0.000 2.176 132 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.253 132 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.253 132 G C -0.218 174.752 174.900 0.116 0.000 0.979 132 G CA 0.105 45.253 45.100 0.082 0.000 0.641 132 G HN 0.668 nan 8.290 nan 0.000 0.530 133 W N 2.748 124.029 121.300 -0.032 0.000 2.316 133 W HA 0.690 5.349 4.660 -0.002 0.000 0.311 133 W C 0.075 176.556 176.519 -0.064 0.000 1.217 133 W CA -0.613 56.705 57.345 -0.046 0.000 1.199 133 W CB 0.772 30.200 29.460 -0.053 0.000 1.202 133 W HN 0.106 nan 8.180 nan 0.000 0.528 134 Q N 6.205 125.490 119.800 -0.858 0.000 2.322 134 Q HA 0.191 4.530 4.340 -0.002 0.000 0.265 134 Q C 0.300 175.503 176.000 -1.330 0.000 0.985 134 Q CA -0.594 54.704 55.803 -0.842 0.000 0.849 134 Q CB 2.124 30.595 28.738 -0.446 0.000 1.274 134 Q HN 0.771 nan 8.270 nan 0.000 0.449 135 M N 2.612 121.493 119.600 -1.199 0.000 2.552 135 M HA 0.202 4.680 4.480 -0.002 0.000 0.264 135 M C -0.531 175.477 176.300 -0.487 0.000 1.159 135 M CA 1.327 56.091 55.300 -0.893 0.000 1.176 135 M CB 0.860 33.027 32.600 -0.721 0.000 1.327 135 M HN 0.468 nan 8.290 nan 0.000 0.481 136 L N 2.080 123.065 121.223 -0.398 0.000 2.372 136 L HA 0.494 4.832 4.340 -0.002 0.000 0.273 136 L C -2.296 174.422 176.870 -0.252 0.000 0.989 136 L CA -2.128 52.544 54.840 -0.280 0.000 0.841 136 L CB 1.214 43.159 42.059 -0.189 0.000 1.225 136 L HN 0.009 nan 8.230 nan 0.000 0.414 137 P HA 0.161 nan 4.420 nan 0.000 0.269 137 P C -2.545 174.505 177.300 -0.418 0.000 1.209 137 P CA -1.304 61.555 63.100 -0.402 0.000 0.776 137 P CB -0.247 31.270 31.700 -0.305 0.000 0.876 138 P HA 0.028 nan 4.420 nan 0.000 0.265 138 P C 0.151 177.296 177.300 -0.259 0.000 1.222 138 P CA 0.409 63.295 63.100 -0.356 0.000 0.767 138 P CB 0.218 31.765 31.700 -0.255 0.000 0.801 139 A N 3.477 126.127 122.820 -0.284 0.000 2.218 139 A HA 0.487 4.806 4.320 -0.002 0.000 0.209 139 A C 1.140 178.698 177.584 -0.043 0.000 1.168 139 A CA 0.951 52.901 52.037 -0.145 0.000 0.804 139 A CB -0.835 18.077 19.000 -0.147 0.000 0.834 139 A HN 0.707 nan 8.150 nan 0.000 0.482 140 G N -1.660 107.115 108.800 -0.042 0.000 2.472 140 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.205 140 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.205 140 G C -0.436 174.525 174.900 0.101 0.000 1.270 140 G CA -0.463 44.591 45.100 -0.077 0.000 0.974 140 G HN 0.382 nan 8.290 nan 0.000 0.542 141 Y N 2.168 122.564 120.300 0.162 0.000 2.411 141 Y HA 0.409 4.958 4.550 -0.002 0.000 0.333 141 Y C -1.086 174.855 175.900 0.069 0.000 1.186 141 Y CA -0.549 57.598 58.100 0.077 0.000 1.381 141 Y CB 0.414 38.866 38.460 -0.013 0.000 1.273 141 Y HN 0.386 nan 8.280 nan 0.000 0.546 142 P HA 0.004 nan 4.420 nan 0.000 0.269 142 P C -0.188 177.122 177.300 0.017 0.000 1.209 142 P CA -0.381 62.657 63.100 -0.103 0.000 0.776 142 P CB 0.533 31.933 31.700 -0.501 0.000 0.876 143 T N -0.027 114.565 114.554 0.063 0.000 2.802 143 T HA 0.148 4.496 4.350 -0.002 0.000 0.305 143 T C -1.744 172.953 174.700 -0.005 0.000 1.053 143 T CA -1.280 60.842 62.100 0.037 0.000 1.058 143 T CB -0.333 68.566 68.868 0.052 0.000 0.988 143 T HN 0.175 nan 8.240 nan 0.000 0.539 144 P HA -0.062 nan 4.420 nan 0.000 0.218 144 P C 1.230 178.516 177.300 -0.024 0.000 1.148 144 P CA 0.994 64.075 63.100 -0.033 0.000 0.822 144 P CB 0.063 31.748 31.700 -0.026 0.000 0.784 145 E N -0.491 119.708 120.200 -0.003 0.000 2.047 145 E HA -0.173 4.176 4.350 -0.002 0.000 0.191 145 E C 2.169 178.777 176.600 0.013 0.000 0.987 145 E CA 1.132 57.537 56.400 0.007 0.000 0.799 145 E CB -0.901 28.810 29.700 0.018 0.000 0.752 145 E HN 0.316 nan 8.360 nan 0.000 0.449 146 Q N -0.091 119.725 119.800 0.026 0.000 2.077 146 Q HA -0.200 4.139 4.340 -0.002 0.000 0.206 146 Q C 2.148 178.143 176.000 -0.008 0.000 0.989 146 Q CA 1.319 57.147 55.803 0.042 0.000 0.853 146 Q CB -0.251 28.542 28.738 0.091 0.000 0.907 146 Q HN 0.179 nan 8.270 nan 0.000 0.418 147 L N 0.858 122.047 121.223 -0.056 0.000 2.046 147 L HA -0.200 4.138 4.340 -0.002 0.000 0.208 147 L C 1.875 178.707 176.870 -0.064 0.000 1.077 147 L CA 1.867 56.656 54.840 -0.085 0.000 0.747 147 L CB -0.238 41.748 42.059 -0.122 0.000 0.896 147 L HN -0.030 nan 8.230 nan 0.000 0.432 148 K N -0.792 119.581 120.400 -0.046 0.000 2.032 148 K HA -0.150 4.168 4.320 -0.002 0.000 0.209 148 K C 2.015 178.623 176.600 0.013 0.000 1.048 148 K CA 1.804 58.075 56.287 -0.026 0.000 0.927 148 K CB -0.377 32.116 32.500 -0.011 0.000 0.712 148 K HN 0.286 nan 8.250 nan 0.000 0.441 149 L N -0.065 121.174 121.223 0.027 0.000 2.027 149 L HA -0.167 4.172 4.340 -0.002 0.000 0.206 149 L C 2.399 179.314 176.870 0.076 0.000 1.074 149 L CA 1.197 56.069 54.840 0.054 0.000 0.745 149 L CB -0.357 41.736 42.059 0.055 0.000 0.898 149 L HN 0.247 nan 8.230 nan 0.000 0.433 150 M N -1.067 118.569 119.600 0.061 0.000 2.106 150 M HA -0.281 4.197 4.480 -0.002 0.000 0.259 150 M C 2.387 178.775 176.300 0.147 0.000 1.068 150 M CA 1.622 56.970 55.300 0.080 0.000 1.100 150 M CB -0.748 31.873 32.600 0.037 0.000 1.351 150 M HN 0.374 nan 8.290 nan 0.000 0.404 151 c N 0.079 118.731 118.600 0.087 0.000 2.449 151 c HA -0.014 4.554 4.570 -0.002 0.000 0.283 151 c C 2.294 176.592 174.090 0.347 0.000 1.453 151 c CA 0.993 57.388 56.329 0.109 0.000 1.779 151 c CB -1.751 40.695 42.510 -0.108 0.000 1.779 151 c HN 0.765 nan 8.230 nan 0.000 0.546 152 G N -0.822 108.123 108.800 0.242 0.000 3.453 152 G HA2 0.212 4.171 3.960 -0.002 0.000 0.263 152 G HA3 0.212 4.171 3.960 -0.002 0.000 0.263 152 G C 0.165 175.191 174.900 0.210 0.000 1.060 152 G CA 0.239 45.463 45.100 0.207 0.000 0.793 152 G HN 0.463 nan 8.290 nan 0.000 0.532 153 T N 1.180 115.903 114.554 0.281 0.000 2.809 153 T HA 0.505 4.854 4.350 -0.002 0.000 0.296 153 T C 1.303 176.201 174.700 0.330 0.000 1.015 153 T CA 0.168 62.404 62.100 0.228 0.000 0.954 153 T CB 1.726 70.692 68.868 0.163 0.000 0.950 153 T HN 0.110 nan 8.240 nan 0.000 0.450 154 A N 2.824 125.786 122.820 0.235 0.000 2.019 154 A HA -0.052 4.267 4.320 -0.002 0.000 0.219 154 A C 1.984 179.728 177.584 0.267 0.000 1.164 154 A CA 1.270 53.456 52.037 0.249 0.000 0.644 154 A CB -0.367 18.692 19.000 0.098 0.000 0.805 154 A HN 0.753 nan 8.150 nan 0.000 0.449 155 E N -0.963 119.343 120.200 0.177 0.000 2.268 155 E HA -0.112 4.237 4.350 -0.002 0.000 0.195 155 E C 1.754 178.422 176.600 0.114 0.000 0.995 155 E CA 1.065 57.539 56.400 0.124 0.000 0.836 155 E CB -0.495 29.253 29.700 0.081 0.000 0.763 155 E HN 0.680 nan 8.360 nan 0.000 0.491 156 c N -0.231 118.446 118.600 0.129 0.000 2.450 156 c HA -0.025 4.543 4.570 -0.002 0.000 0.279 156 c C 2.026 176.033 174.090 -0.138 0.000 1.335 156 c CA 0.083 56.389 56.329 -0.039 0.000 1.749 156 c CB -0.911 41.544 42.510 -0.091 0.000 1.963 156 c HN 0.372 nan 8.230 nan 0.000 0.501 157 F N 1.443 121.437 119.950 0.074 0.000 2.186 157 F HA -0.121 4.405 4.527 -0.003 0.000 0.299 157 F C 2.568 178.389 175.800 0.035 0.000 1.090 157 F CA 1.661 59.728 58.000 0.112 0.000 1.307 157 F CB -1.528 37.579 39.000 0.179 0.000 1.019 157 F HN 0.100 nan 8.300 nan 0.000 0.489 158 T N 0.931 115.611 114.554 0.209 0.000 2.684 158 T HA -0.222 4.127 4.350 -0.002 0.000 0.267 158 T C 2.008 176.734 174.700 0.044 0.000 1.036 158 T CA 1.546 63.711 62.100 0.109 0.000 1.148 158 T CB -0.646 68.274 68.868 0.086 0.000 0.863 158 T HN 0.129 nan 8.240 nan 0.000 0.436 159 L N 1.098 122.326 121.223 0.009 0.000 2.017 159 L HA -0.005 4.333 4.340 -0.002 0.000 0.208 159 L C 2.123 178.955 176.870 -0.064 0.000 1.073 159 L CA 1.584 56.409 54.840 -0.025 0.000 0.745 159 L CB -0.738 41.311 42.059 -0.017 0.000 0.894 159 L HN 0.166 nan 8.230 nan 0.000 0.432 160 I N -0.074 120.401 120.570 -0.158 0.000 2.286 160 I HA -0.254 3.914 4.170 -0.002 0.000 0.248 160 I C 2.090 178.168 176.117 -0.065 0.000 1.115 160 I CA 1.258 62.437 61.300 -0.202 0.000 1.392 160 I CB -1.349 36.376 38.000 -0.457 0.000 1.065 160 I HN 0.344 nan 8.210 nan 0.000 0.418 161 D N 1.081 121.481 120.400 -0.000 0.000 2.144 161 D HA -0.090 4.548 4.640 -0.002 0.000 0.200 161 D C 2.269 178.578 176.300 0.017 0.000 0.978 161 D CA 1.447 55.471 54.000 0.039 0.000 0.833 161 D CB 0.026 40.872 40.800 0.077 0.000 0.961 161 D HN 0.289 nan 8.370 nan 0.000 0.470 162 A N 0.541 123.363 122.820 0.003 0.000 1.969 162 A HA -0.108 4.211 4.320 -0.002 0.000 0.218 162 A C 2.327 179.898 177.584 -0.022 0.000 1.169 162 A CA 0.750 52.783 52.037 -0.007 0.000 0.635 162 A CB -0.597 18.396 19.000 -0.012 0.000 0.810 162 A HN 0.192 nan 8.150 nan 0.000 0.445 163 I N -0.567 119.984 120.570 -0.032 0.000 2.252 163 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 163 I C 2.415 178.517 176.117 -0.026 0.000 1.102 163 I CA 1.381 62.656 61.300 -0.041 0.000 1.385 163 I CB -0.262 37.711 38.000 -0.046 0.000 1.064 163 I HN 0.233 nan 8.210 nan 0.000 0.414 164 K N 0.951 121.345 120.400 -0.010 0.000 2.074 164 K HA -0.191 4.128 4.320 -0.002 0.000 0.209 164 K C 2.208 178.816 176.600 0.014 0.000 1.048 164 K CA 1.630 57.924 56.287 0.011 0.000 0.926 164 K CB -0.288 32.231 32.500 0.032 0.000 0.713 164 K HN 0.347 nan 8.250 nan 0.000 0.444 165 A N 0.971 123.796 122.820 0.009 0.000 2.067 165 A HA -0.081 4.237 4.320 -0.002 0.000 0.219 165 A C 1.859 179.443 177.584 0.001 0.000 1.158 165 A CA 1.042 53.084 52.037 0.009 0.000 0.661 165 A CB -0.421 18.584 19.000 0.008 0.000 0.801 165 A HN 0.190 nan 8.150 nan 0.000 0.452 166 L N -1.088 120.128 121.223 -0.012 0.000 2.610 166 L HA 0.032 4.371 4.340 -0.002 0.000 0.232 166 L C 0.529 177.393 176.870 -0.011 0.000 1.149 166 L CA 0.091 54.919 54.840 -0.020 0.000 0.872 166 L CB -0.618 41.413 42.059 -0.046 0.000 0.992 166 L HN 0.423 nan 8.230 nan 0.000 0.447 167 N N 0.182 118.884 118.700 0.003 0.000 2.648 167 N HA -0.105 4.633 4.740 -0.002 0.000 0.265 167 N C -2.315 173.204 175.510 0.015 0.000 1.100 167 N CA 0.050 53.110 53.050 0.017 0.000 0.715 167 N CB -0.330 38.169 38.487 0.020 0.000 0.881 167 N HN 0.166 nan 8.380 nan 0.000 0.548 168 P HA 0.084 nan 4.420 nan 0.000 0.271 168 P C -0.185 177.138 177.300 0.039 0.000 1.216 168 P CA 0.074 63.177 63.100 0.006 0.000 0.776 168 P CB 0.557 32.251 31.700 -0.009 0.000 0.881 169 N N 1.013 119.737 118.700 0.040 0.000 2.467 169 N HA 0.056 4.795 4.740 -0.002 0.000 0.262 169 N C 0.200 175.767 175.510 0.095 0.000 1.234 169 N CA -0.269 52.821 53.050 0.066 0.000 0.952 169 N CB 0.265 38.783 38.487 0.052 0.000 1.158 169 N HN 0.435 nan 8.380 nan 0.000 0.463 170 D N 1.647 122.130 120.400 0.138 0.000 2.508 170 D HA 0.166 4.805 4.640 -0.002 0.000 0.224 170 D C -1.019 175.371 176.300 0.150 0.000 1.171 170 D CA -0.306 53.817 54.000 0.204 0.000 1.006 170 D CB -0.719 40.232 40.800 0.251 0.000 1.073 170 D HN 0.495 nan 8.370 nan 0.000 0.513 171 c N 1.576 120.247 118.600 0.118 0.000 3.312 171 c HA 0.522 5.091 4.570 -0.002 0.000 0.332 171 c C -0.571 173.564 174.090 0.074 0.000 1.340 171 c CA -1.209 55.175 56.329 0.091 0.000 1.265 171 c CB 0.633 43.184 42.510 0.069 0.000 1.563 171 c HN 0.255 nan 8.230 nan 0.000 0.471 172 I N 2.541 123.152 120.570 0.069 0.000 2.379 172 I HA 0.264 4.432 4.170 -0.002 0.000 0.290 172 I C 0.185 176.329 176.117 0.044 0.000 1.063 172 I CA 0.076 61.409 61.300 0.056 0.000 1.351 172 I CB 0.810 38.847 38.000 0.061 0.000 1.410 172 I HN 0.712 nan 8.210 nan 0.000 0.505 173 L N 8.954 130.197 121.223 0.034 0.000 2.361 173 L HA 0.247 4.586 4.340 -0.002 0.000 0.278 173 L C -0.255 176.652 176.870 0.061 0.000 1.113 173 L CA 0.161 55.033 54.840 0.052 0.000 0.849 173 L CB 0.894 42.992 42.059 0.065 0.000 1.155 173 L HN 0.296 nan 8.230 nan 0.000 0.452 174 V N 6.747 126.702 119.914 0.068 0.000 2.328 174 V HA 0.328 4.447 4.120 -0.002 0.000 0.278 174 V C -0.531 175.598 176.094 0.058 0.000 1.021 174 V CA -0.307 62.026 62.300 0.054 0.000 0.838 174 V CB 0.813 32.650 31.823 0.024 0.000 0.999 174 V HN 0.604 nan 8.190 nan 0.000 0.447 175 F N 4.721 124.636 119.950 -0.059 0.000 2.513 175 F HA 0.665 5.191 4.527 -0.002 0.000 0.358 175 F C 0.973 176.723 175.800 -0.083 0.000 1.118 175 F CA 0.843 58.780 58.000 -0.106 0.000 1.037 175 F CB 1.107 40.002 39.000 -0.176 0.000 1.276 175 F HN 0.796 nan 8.300 nan 0.000 0.446 176 G N 4.584 113.280 108.800 -0.174 0.000 2.565 176 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.295 176 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.295 176 G C 0.471 175.357 174.900 -0.023 0.000 1.165 176 G CA 0.625 45.681 45.100 -0.074 0.000 0.977 176 G HN 0.501 nan 8.290 nan 0.000 0.546 177 D N 0.562 120.969 120.400 0.012 0.000 2.340 177 D HA 0.388 5.027 4.640 -0.002 0.000 0.217 177 D C 0.698 177.013 176.300 0.025 0.000 1.081 177 D CA 0.283 54.290 54.000 0.011 0.000 0.842 177 D CB 0.704 41.508 40.800 0.008 0.000 0.934 177 D HN 0.345 nan 8.370 nan 0.000 0.511 178 V N 1.024 120.965 119.914 0.045 0.000 2.532 178 V HA 0.446 4.565 4.120 -0.002 0.000 0.295 178 V C 0.258 176.369 176.094 0.029 0.000 1.041 178 V CA -0.626 61.694 62.300 0.032 0.000 0.926 178 V CB 1.957 33.797 31.823 0.027 0.000 0.992 178 V HN -0.102 nan 8.190 nan 0.000 0.457 179 R N 5.390 125.888 120.500 -0.004 0.000 2.514 179 R HA 0.801 5.139 4.340 -0.002 0.000 0.296 179 R C -1.394 174.841 176.300 -0.109 0.000 1.012 179 R CA -0.628 55.464 56.100 -0.013 0.000 0.897 179 R CB 2.127 32.443 30.300 0.026 0.000 1.184 179 R HN 0.758 nan 8.270 nan 0.000 0.440 180 L N -0.258 120.872 121.223 -0.155 0.000 2.556 180 L HA 0.582 4.921 4.340 -0.002 0.000 0.257 180 L C -1.464 175.326 176.870 -0.133 0.000 0.955 180 L CA -1.115 53.492 54.840 -0.389 0.000 0.850 180 L CB 2.434 44.002 42.059 -0.819 0.000 1.398 180 L HN 0.372 nan 8.230 nan 0.000 0.412 181 N N 1.848 120.547 118.700 -0.002 0.000 2.437 181 N HA 0.247 4.985 4.740 -0.002 0.000 0.243 181 N C 0.540 176.022 175.510 -0.047 0.000 1.041 181 N CA -0.232 52.828 53.050 0.016 0.000 0.940 181 N CB 1.860 40.379 38.487 0.053 0.000 1.133 181 N HN 0.670 nan 8.380 nan 0.000 0.506 182 V N 4.562 124.443 119.914 -0.055 0.000 2.515 182 V HA -0.157 3.962 4.120 -0.002 0.000 0.250 182 V C 2.449 178.488 176.094 -0.091 0.000 1.058 182 V CA 1.414 63.677 62.300 -0.062 0.000 1.064 182 V CB -0.417 31.378 31.823 -0.046 0.000 0.675 182 V HN 0.674 nan 8.190 nan 0.000 0.461 183 K N 0.532 120.876 120.400 -0.092 0.000 2.026 183 K HA -0.247 4.072 4.320 -0.002 0.000 0.208 183 K C 2.322 178.667 176.600 -0.426 0.000 1.048 183 K CA 1.850 58.072 56.287 -0.108 0.000 0.929 183 K CB -0.155 32.386 32.500 0.068 0.000 0.713 183 K HN 0.381 nan 8.250 nan 0.000 0.439 184 K N 0.746 120.671 120.400 -0.792 0.000 2.032 184 K HA -0.203 4.116 4.320 -0.002 0.000 0.209 184 K C 2.239 178.485 176.600 -0.590 0.000 1.048 184 K CA 1.511 56.967 56.287 -1.385 0.000 0.927 184 K CB -0.248 31.530 32.500 -1.203 0.000 0.712 184 K HN 0.123 nan 8.250 nan 0.000 0.441 185 L N 1.149 122.230 121.223 -0.237 0.000 1.990 185 L HA -0.189 4.150 4.340 -0.002 0.000 0.213 185 L C 2.200 179.005 176.870 -0.109 0.000 1.072 185 L CA 2.053 56.845 54.840 -0.080 0.000 0.755 185 L CB -0.582 41.484 42.059 0.010 0.000 0.889 185 L HN 0.232 nan 8.230 nan 0.000 0.432 186 V N -4.755 115.094 119.914 -0.109 0.000 2.719 186 V HA -0.105 4.014 4.120 -0.002 0.000 0.252 186 V C 2.117 178.217 176.094 0.010 0.000 1.065 186 V CA 1.824 64.088 62.300 -0.060 0.000 1.086 186 V CB -1.437 30.356 31.823 -0.049 0.000 0.700 186 V HN 0.524 nan 8.190 nan 0.000 0.467 187 T N 0.594 115.135 114.554 -0.022 0.000 2.857 187 T HA -0.043 4.306 4.350 -0.002 0.000 0.266 187 T C 1.725 176.479 174.700 0.090 0.000 1.048 187 T CA 1.755 63.908 62.100 0.087 0.000 1.139 187 T CB -0.226 68.778 68.868 0.227 0.000 0.874 187 T HN 0.645 nan 8.240 nan 0.000 0.455 188 E N 0.023 120.227 120.200 0.005 0.000 2.481 188 E HA 0.068 4.417 4.350 -0.002 0.000 0.195 188 E C 1.503 178.086 176.600 -0.028 0.000 1.047 188 E CA -0.071 56.327 56.400 -0.003 0.000 0.867 188 E CB -0.087 29.565 29.700 -0.080 0.000 0.858 188 E HN 0.424 nan 8.360 nan 0.000 0.513 189 F N 2.752 122.606 119.950 -0.160 0.000 2.046 189 F HA -0.206 4.320 4.527 -0.002 0.000 0.297 189 F C 1.953 177.607 175.800 -0.244 0.000 1.123 189 F CA 1.751 59.606 58.000 -0.242 0.000 1.199 189 F CB -0.079 38.750 39.000 -0.285 0.000 0.972 189 F HN -0.091 nan 8.300 nan 0.000 0.474 190 E N 0.240 120.255 120.200 -0.308 0.000 2.051 190 E HA -0.182 4.167 4.350 -0.002 0.000 0.192 190 E C -0.286 176.049 176.600 -0.442 0.000 0.991 190 E CA 1.573 57.743 56.400 -0.383 0.000 0.799 190 E CB -1.607 28.160 29.700 0.112 0.000 0.748 190 E HN 0.378 nan 8.360 nan 0.000 0.449 191 P HA -0.132 nan 4.420 nan 0.000 0.222 191 P C 1.467 178.571 177.300 -0.327 0.000 1.147 191 P CA 1.463 64.502 63.100 -0.100 0.000 0.790 191 P CB -0.095 31.616 31.700 0.017 0.000 0.780 192 S N -2.205 113.246 115.700 -0.415 0.000 2.507 192 S HA -0.145 4.323 4.470 -0.002 0.000 0.235 192 S C 1.786 176.058 174.600 -0.547 0.000 0.988 192 S CA 1.001 58.965 58.200 -0.394 0.000 0.944 192 S CB -1.705 61.297 63.200 -0.331 0.000 0.762 192 S HN 0.157 nan 8.310 nan 0.000 0.526 193 c N 0.578 118.596 118.600 -0.970 0.000 2.464 193 c HA 0.391 4.959 4.570 -0.002 0.000 0.278 193 c C 0.700 174.353 174.090 -0.728 0.000 1.375 193 c CA -0.448 55.260 56.329 -1.036 0.000 1.761 193 c CB -1.292 40.352 42.510 -1.444 0.000 1.944 193 c HN 0.627 nan 8.230 nan 0.000 0.509 194 F N 0.000 119.895 119.950 -0.092 0.000 2.286 194 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 194 F CA 0.000 57.966 58.000 -0.056 0.000 1.383 194 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 194 F HN 0.000 nan 8.300 nan 0.000 0.574