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 2cqj_1_A DATA FIRST_RESID 102 DATA SEQUENCE GSSGSSGRRL PTVLLKLRMA QHLQAAVAFV EQGHVRVGPD VVTDPAFLVT DATA SEQUENCE RSMEDFVTWV DSSKISGPSS G 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 102 G HA2 0.000 nan 3.960 nan 0.000 0.000 102 G HA3 0.000 3.958 3.960 -0.004 0.000 0.000 102 G C 0.000 174.897 174.900 -0.005 0.000 0.000 102 G CA 0.000 45.097 45.100 -0.005 0.000 0.000 103 S N 0.250 115.947 115.700 -0.005 0.000 2.715 103 S HA 0.333 4.801 4.470 -0.004 0.000 0.307 103 S C -0.499 174.097 174.600 -0.006 0.000 1.119 103 S CA -0.541 57.656 58.200 -0.005 0.000 0.937 103 S CB 2.144 65.340 63.200 -0.005 0.000 1.150 103 S HN -0.272 8.034 8.310 -0.006 0.000 0.521 104 S N 1.547 117.244 115.700 -0.005 0.000 2.439 104 S HA 0.180 4.647 4.470 -0.005 0.000 0.282 104 S C -0.574 174.022 174.600 -0.006 0.000 1.170 104 S CA 0.042 58.239 58.200 -0.005 0.000 1.054 104 S CB 0.013 63.211 63.200 -0.004 0.000 0.956 104 S HN 0.170 8.477 8.310 -0.004 0.000 0.490 105 G N 4.864 113.659 108.800 -0.008 0.000 2.929 105 G HA2 0.060 4.015 3.960 -0.009 0.000 0.123 105 G HA3 0.060 4.014 3.960 -0.011 0.000 0.123 105 G C -1.621 173.271 174.900 -0.013 0.000 1.212 105 G CA 0.333 45.428 45.100 -0.010 0.000 1.238 105 G HN 0.209 8.494 8.290 -0.008 0.000 0.617 106 S N 1.039 116.729 115.700 -0.018 0.000 2.672 106 S HA 0.201 4.659 4.470 -0.020 0.000 0.291 106 S C -0.745 173.836 174.600 -0.031 0.000 1.145 106 S CA 0.221 58.407 58.200 -0.024 0.000 1.013 106 S CB 2.078 65.261 63.200 -0.028 0.000 1.017 106 S HN 0.038 8.337 8.310 -0.018 0.000 0.487 107 S N 6.397 122.079 115.700 -0.031 0.000 2.512 107 S HA 0.158 4.607 4.470 -0.035 0.000 0.291 107 S C -0.403 174.168 174.600 -0.049 0.000 1.151 107 S CA -0.725 57.454 58.200 -0.035 0.000 1.120 107 S CB 0.327 63.512 63.200 -0.025 0.000 1.029 107 S HN 0.320 8.614 8.310 -0.026 0.000 0.485 108 G N 2.754 111.513 108.800 -0.069 0.000 2.434 108 G HA2 0.598 4.692 3.960 -0.097 0.000 0.330 108 G HA3 0.598 4.476 3.960 -0.137 0.000 0.330 108 G C -1.564 173.278 174.900 -0.096 0.000 1.155 108 G CA -0.593 44.446 45.100 -0.102 0.000 0.917 108 G HN -0.172 8.079 8.290 -0.065 0.000 0.493 109 R N -1.411 119.023 120.500 -0.110 0.000 2.808 109 R HA 0.369 4.668 4.340 -0.069 0.000 0.272 109 R C -0.825 175.418 176.300 -0.095 0.000 0.995 109 R CA -2.036 54.016 56.100 -0.081 0.000 0.917 109 R CB 4.434 34.705 30.300 -0.049 0.000 1.217 109 R HN 0.208 8.360 8.270 -0.133 0.038 0.471 110 R N 0.708 121.176 120.500 -0.054 0.000 2.623 110 R HA -0.111 4.406 4.340 -0.042 -0.202 0.271 110 R C 1.405 177.704 176.300 -0.001 0.000 1.043 110 R CA 0.800 56.884 56.100 -0.027 0.000 1.083 110 R CB -0.026 30.275 30.300 0.000 0.000 0.974 110 R HN 0.579 8.825 8.270 -0.040 0.000 0.436 111 L N 4.958 126.209 121.223 0.047 0.000 2.042 111 L HA -0.171 4.202 4.340 0.055 0.000 0.210 111 L C -1.050 175.843 176.870 0.038 0.000 1.076 111 L CA 4.776 59.660 54.840 0.073 0.000 0.749 111 L CB -2.212 39.941 42.059 0.158 0.000 0.893 111 L HN 0.043 8.320 8.230 0.078 0.000 0.432 112 P HA -0.267 4.186 4.420 0.055 0.000 0.216 112 P C 1.650 178.972 177.300 0.036 0.000 1.153 112 P CA 3.600 66.726 63.100 0.043 0.000 0.858 112 P CB -0.606 31.117 31.700 0.039 0.000 0.789 113 T N 0.169 114.738 114.554 0.025 0.000 2.777 113 T HA -0.281 4.086 4.350 0.027 0.000 0.266 113 T C 2.043 176.753 174.700 0.018 0.000 1.040 113 T CA 5.101 67.213 62.100 0.020 0.000 1.141 113 T CB -0.250 68.624 68.868 0.009 0.000 0.868 113 T HN -0.722 7.435 8.240 0.021 0.095 0.444 114 V N 2.453 122.372 119.914 0.009 0.000 2.490 114 V HA -0.450 3.672 4.120 0.003 0.000 0.250 114 V C 1.815 177.913 176.094 0.007 0.000 1.061 114 V CA 4.897 67.198 62.300 0.003 0.000 1.064 114 V CB -0.414 31.406 31.823 -0.006 0.000 0.670 114 V HN -0.425 7.768 8.190 0.006 0.000 0.461 115 L N -0.953 120.275 121.223 0.009 0.000 2.027 115 L HA -0.487 3.847 4.340 -0.008 0.000 0.206 115 L C 1.896 178.805 176.870 0.066 0.000 1.074 115 L CA 3.393 58.244 54.840 0.019 0.000 0.745 115 L CB -0.249 41.819 42.059 0.016 0.000 0.898 115 L HN 0.055 8.275 8.230 0.011 0.016 0.433 116 L N -1.978 119.285 121.223 0.067 0.000 2.046 116 L HA -0.386 4.013 4.340 0.098 0.000 0.208 116 L C 3.102 180.008 176.870 0.060 0.000 1.077 116 L CA 2.884 57.769 54.840 0.075 0.000 0.747 116 L CB -0.572 41.526 42.059 0.066 0.000 0.896 116 L HN -0.357 7.907 8.230 0.056 0.000 0.432 117 K N 0.264 120.690 120.400 0.043 0.000 2.097 117 K HA -0.269 4.071 4.320 0.034 0.000 0.205 117 K C 0.998 177.618 176.600 0.034 0.000 1.050 117 K CA 2.668 58.975 56.287 0.033 0.000 0.938 117 K CB 0.028 32.540 32.500 0.020 0.000 0.718 117 K HN -0.454 7.819 8.250 0.037 0.000 0.442 118 L N -3.605 117.641 121.223 0.037 0.000 2.660 118 L HA -0.000 4.358 4.340 0.031 0.000 0.238 118 L C -0.852 176.057 176.870 0.066 0.000 1.161 118 L CA -0.626 54.238 54.840 0.040 0.000 0.937 118 L CB -0.535 41.541 42.059 0.029 0.000 1.122 118 L HN -0.601 7.571 8.230 0.035 0.079 0.435 119 R N -4.783 115.760 120.500 0.071 0.000 3.722 119 R HA -0.432 3.959 4.340 0.085 0.000 0.284 119 R C 0.329 176.703 176.300 0.123 0.000 1.165 119 R CA 1.521 57.671 56.100 0.084 0.000 0.779 119 R CB -2.760 27.577 30.300 0.062 0.000 1.179 119 R HN -0.451 7.639 8.270 0.062 0.217 0.491 120 M N -3.807 115.891 119.600 0.163 0.000 2.334 120 M HA -0.108 4.566 4.480 0.322 0.000 0.266 120 M C 0.476 176.991 176.300 0.358 0.000 1.082 120 M CA 1.313 56.795 55.300 0.303 0.000 1.141 120 M CB 0.625 33.380 32.600 0.259 0.000 1.380 120 M HN 0.366 8.699 8.290 0.129 0.035 0.440 121 A N -2.123 120.855 122.820 0.263 0.000 2.387 121 A HA 0.288 4.813 4.320 0.341 0.000 0.298 121 A C -0.851 176.857 177.584 0.206 0.000 1.165 121 A CA -1.175 51.041 52.037 0.299 0.000 0.814 121 A CB 2.245 21.454 19.000 0.348 0.000 1.357 121 A HN -0.779 7.490 8.150 0.199 0.000 0.443 122 Q N -1.635 118.294 119.800 0.216 0.000 2.042 122 Q HA -0.035 4.414 4.340 0.182 0.000 0.194 122 Q C 0.203 176.344 176.000 0.235 0.000 0.978 122 Q CA 1.423 57.360 55.803 0.223 0.000 0.828 122 Q CB 0.630 29.567 28.738 0.332 0.000 0.901 122 Q HN 0.472 8.902 8.270 0.266 0.000 0.461 123 H N -6.416 112.711 119.070 0.094 0.000 2.864 123 H HA 0.267 4.857 4.556 0.057 0.000 0.354 123 H C 0.233 175.595 175.328 0.056 0.000 1.208 123 H CA -2.165 53.918 56.048 0.058 0.000 1.191 123 H CB 0.922 30.702 29.762 0.031 0.000 1.889 123 H HN -0.725 7.433 8.280 -0.204 0.000 0.574 124 L N -0.133 121.151 121.223 0.102 0.000 2.013 124 L HA -0.274 4.082 4.340 0.027 0.000 0.212 124 L C 1.152 177.999 176.870 -0.040 0.000 1.073 124 L CA 3.396 58.257 54.840 0.035 0.000 0.753 124 L CB 0.181 42.276 42.059 0.060 0.000 0.890 124 L HN 0.286 8.619 8.230 0.173 0.000 0.432 125 Q N -1.927 117.870 119.800 -0.005 0.000 2.124 125 Q HA -0.335 3.983 4.340 -0.036 0.000 0.202 125 Q C 2.094 177.888 176.000 -0.343 0.000 0.977 125 Q CA 2.924 58.690 55.803 -0.061 0.000 0.850 125 Q CB -0.734 28.101 28.738 0.162 0.000 0.901 125 Q HN 0.315 8.688 8.270 0.172 0.000 0.429 126 A N -0.889 121.437 122.820 -0.824 0.000 1.873 126 A HA -0.249 3.524 4.320 -0.912 0.000 0.215 126 A C 1.845 179.116 177.584 -0.523 0.000 1.186 126 A CA 2.785 54.297 52.037 -0.875 0.000 0.616 126 A CB -1.031 17.440 19.000 -0.881 0.000 0.823 126 A HN -0.565 6.753 8.150 -1.196 0.115 0.442 127 A N -1.355 121.402 122.820 -0.104 0.000 1.902 127 A HA -0.244 4.370 4.320 0.491 0.000 0.217 127 A C 2.174 179.807 177.584 0.083 0.000 1.181 127 A CA 3.110 55.244 52.037 0.163 0.000 0.623 127 A CB -0.642 18.427 19.000 0.114 0.000 0.818 127 A HN 0.024 8.073 8.150 -0.167 0.000 0.443 128 V N -0.929 118.971 119.914 -0.022 0.000 2.295 128 V HA -0.469 3.670 4.120 0.030 0.000 0.246 128 V C 2.032 178.113 176.094 -0.021 0.000 1.049 128 V CA 2.669 64.965 62.300 -0.007 0.000 1.024 128 V CB -1.205 30.607 31.823 -0.019 0.000 0.648 128 V HN -0.033 8.117 8.190 -0.065 0.000 0.447 129 A N 0.240 122.982 122.820 -0.130 0.000 1.902 129 A HA -0.280 4.002 4.320 -0.062 0.000 0.217 129 A C 2.218 179.798 177.584 -0.007 0.000 1.181 129 A CA 3.192 55.146 52.037 -0.139 0.000 0.623 129 A CB -0.830 17.996 19.000 -0.289 0.000 0.818 129 A HN -0.134 7.892 8.150 -0.208 0.000 0.443 130 F N -2.582 117.457 119.950 0.147 0.000 2.126 130 F HA -0.300 4.506 4.527 0.465 0.000 0.299 130 F C 2.453 178.371 175.800 0.195 0.000 1.096 130 F CA 1.997 60.168 58.000 0.286 0.000 1.255 130 F CB -0.980 38.215 39.000 0.325 0.000 0.997 130 F HN -0.305 7.830 8.300 -0.274 0.000 0.479 131 V N -0.949 119.126 119.914 0.267 0.000 2.407 131 V HA -0.497 3.687 4.120 0.106 0.000 0.248 131 V C 2.097 178.233 176.094 0.071 0.000 1.055 131 V CA 3.435 65.809 62.300 0.125 0.000 1.049 131 V CB -1.236 30.635 31.823 0.079 0.000 0.662 131 V HN -0.334 8.003 8.190 0.245 0.000 0.455 132 E N -1.372 118.867 120.200 0.066 0.000 2.150 132 E HA -0.135 4.451 4.350 0.012 -0.228 0.193 132 E C 2.473 179.078 176.600 0.009 0.000 0.985 132 E CA 1.922 58.338 56.400 0.027 0.000 0.814 132 E CB -0.178 29.533 29.700 0.019 0.000 0.752 132 E HN -0.556 7.755 8.360 0.079 0.097 0.466 133 Q N -3.573 116.245 119.800 0.030 0.000 2.322 133 Q HA 0.034 4.332 4.340 -0.070 0.000 0.203 133 Q C -0.268 175.595 176.000 -0.229 0.000 0.923 133 Q CA -0.493 55.261 55.803 -0.081 0.000 0.949 133 Q CB 0.013 28.735 28.738 -0.027 0.000 1.039 133 Q HN -0.526 7.693 8.270 0.109 0.116 0.496 134 G N -0.918 107.828 108.800 -0.090 0.000 2.366 134 G HA2 -0.299 3.636 3.960 -0.042 0.000 0.299 134 G HA3 -0.299 3.601 3.960 -0.099 0.000 0.299 134 G C 0.170 175.028 174.900 -0.071 0.000 1.020 134 G CA 0.939 45.989 45.100 -0.082 0.000 1.026 134 G HN -0.542 7.523 8.290 -0.024 0.211 0.512 135 H N -4.012 115.152 119.070 0.157 0.000 2.553 135 H HA 0.234 4.917 4.556 0.211 0.000 0.276 135 H C -0.337 175.119 175.328 0.213 0.000 0.979 135 H CA 1.225 57.422 56.048 0.249 0.000 1.268 135 H CB 1.484 31.483 29.762 0.395 0.000 1.450 135 H HN 0.089 8.484 8.280 0.193 0.000 0.527 136 V N -2.342 117.631 119.914 0.097 0.000 2.628 136 V HA 0.158 4.083 4.120 -0.325 0.000 0.306 136 V C -1.158 174.846 176.094 -0.149 0.000 1.045 136 V CA -1.475 60.684 62.300 -0.234 0.000 0.905 136 V CB 1.576 33.096 31.823 -0.504 0.000 0.997 136 V HN -0.725 7.539 8.190 0.124 0.000 0.436 137 R N 2.428 122.830 120.500 -0.163 0.000 2.837 137 R HA 0.430 4.681 4.340 -0.148 0.000 0.271 137 R C -2.237 174.005 176.300 -0.097 0.000 0.993 137 R CA -2.099 53.929 56.100 -0.122 0.000 0.931 137 R CB 3.709 33.965 30.300 -0.073 0.000 1.206 137 R HN 0.787 8.928 8.270 -0.214 0.000 0.474 138 V N 1.434 121.301 119.914 -0.079 0.000 2.376 138 V HA 0.422 4.687 4.120 0.047 -0.117 0.287 138 V C 0.603 176.708 176.094 0.018 0.000 1.015 138 V CA -1.198 61.117 62.300 0.024 0.000 0.834 138 V CB 0.411 32.334 31.823 0.167 0.000 1.001 138 V HN -0.121 7.983 8.190 -0.144 0.000 0.428 139 G N 8.613 117.444 108.800 0.053 0.000 2.574 139 G HA2 -0.358 3.608 3.960 0.011 0.000 0.282 139 G HA3 -0.358 3.541 3.960 -0.103 0.000 0.282 139 G C -1.957 172.909 174.900 -0.058 0.000 1.257 139 G CA 0.636 45.720 45.100 -0.026 0.000 0.956 139 G HN 0.950 9.304 8.290 0.107 0.000 0.560 140 P HA -0.046 4.338 4.420 -0.060 0.000 0.239 140 P C -1.402 175.855 177.300 -0.072 0.000 1.184 140 P CA 0.613 63.665 63.100 -0.079 0.000 0.760 140 P CB -0.000 31.642 31.700 -0.096 0.000 0.884 141 D N 0.237 120.589 120.400 -0.080 0.000 2.502 141 D HA 0.228 4.811 4.640 -0.095 0.000 0.249 141 D C -1.762 174.445 176.300 -0.155 0.000 1.092 141 D CA -0.472 53.464 54.000 -0.107 0.000 0.839 141 D CB 2.359 43.096 40.800 -0.104 0.000 1.264 141 D HN -0.346 7.865 8.370 -0.075 0.115 0.511 142 V N 3.010 122.832 119.914 -0.153 0.000 2.406 142 V HA -0.056 3.968 4.120 -0.160 0.000 0.272 142 V C -1.085 174.855 176.094 -0.257 0.000 1.043 142 V CA -0.079 62.120 62.300 -0.168 0.000 0.915 142 V CB 0.569 32.330 31.823 -0.105 0.000 0.988 142 V HN 0.281 8.396 8.190 -0.125 0.000 0.466 143 V N 7.056 126.769 119.914 -0.337 0.000 2.481 143 V HA 0.183 4.025 4.120 -0.464 0.000 0.286 143 V C 0.273 176.243 176.094 -0.207 0.000 1.042 143 V CA -1.309 60.734 62.300 -0.429 0.000 0.928 143 V CB 0.979 32.364 31.823 -0.730 0.000 0.986 143 V HN 0.388 8.406 8.190 -0.288 0.000 0.462 144 T N 0.855 115.318 114.554 -0.150 0.000 2.969 144 T HA 0.300 4.755 4.350 -0.061 -0.142 0.250 144 T C -0.674 174.008 174.700 -0.029 0.000 1.021 144 T CA -0.512 61.545 62.100 -0.072 0.000 1.003 144 T CB 1.000 69.832 68.868 -0.061 0.000 1.040 144 T HN 0.193 8.328 8.240 -0.176 0.000 0.492 145 D N 1.156 121.545 120.400 -0.019 0.000 2.168 145 D HA 0.277 4.932 4.640 0.026 0.000 0.246 145 D C -0.014 176.335 176.300 0.081 0.000 1.050 145 D CA -3.198 50.822 54.000 0.033 0.000 0.857 145 D CB 2.989 43.817 40.800 0.046 0.000 1.169 145 D HN -0.396 7.940 8.370 -0.056 0.000 0.453 146 P HA -0.126 4.352 4.420 0.097 0.000 0.219 146 P C 0.065 177.425 177.300 0.101 0.000 1.150 146 P CA 1.404 64.555 63.100 0.085 0.000 0.814 146 P CB 0.571 32.303 31.700 0.053 0.000 0.787 147 A N -2.274 120.599 122.820 0.088 0.000 2.225 147 A HA -0.169 4.177 4.320 0.043 0.000 0.215 147 A C 0.205 177.846 177.584 0.094 0.000 1.164 147 A CA 0.789 52.868 52.037 0.069 0.000 0.710 147 A CB -0.712 18.320 19.000 0.053 0.000 0.780 147 A HN -0.743 7.605 8.150 0.076 -0.152 0.473 148 F N 1.193 121.139 119.950 -0.008 0.000 2.602 148 F HA -0.228 4.293 4.527 -0.009 0.000 0.385 148 F C -1.642 174.152 175.800 -0.010 0.000 1.063 148 F CA -0.554 57.439 58.000 -0.010 0.000 1.233 148 F CB 0.863 39.855 39.000 -0.015 0.000 1.067 148 F HN -0.832 7.429 8.300 0.263 0.197 0.564 149 L N 6.351 127.155 121.223 -0.698 0.000 2.326 149 L HA 0.281 4.525 4.340 -0.350 -0.114 0.278 149 L C -0.363 175.982 176.870 -0.875 0.000 1.092 149 L CA -0.590 53.903 54.840 -0.578 0.000 0.810 149 L CB 0.726 42.585 42.059 -0.334 0.000 1.153 149 L HN -0.100 7.768 8.230 -0.604 0.000 0.439 150 V N 3.141 122.784 119.914 -0.451 0.000 2.735 150 V HA 0.290 4.189 4.120 -0.368 0.000 0.310 150 V C -1.413 174.597 176.094 -0.140 0.000 1.061 150 V CA -1.658 60.469 62.300 -0.289 0.000 0.913 150 V CB 4.054 35.810 31.823 -0.113 0.000 1.005 150 V HN 0.862 8.837 8.190 -0.294 0.038 0.428 151 T N 3.730 118.237 114.554 -0.079 0.000 2.929 151 T HA 0.376 4.695 4.350 -0.051 0.000 0.284 151 T C 0.932 175.630 174.700 -0.002 0.000 1.014 151 T CA -2.798 59.280 62.100 -0.037 0.000 1.051 151 T CB 1.524 70.379 68.868 -0.022 0.000 1.028 151 T HN 0.222 8.423 8.240 -0.064 0.000 0.485 152 R N 6.571 127.068 120.500 -0.005 0.000 2.165 152 R HA -0.476 4.026 4.340 -0.006 -0.166 0.254 152 R C 1.380 177.691 176.300 0.018 0.000 1.153 152 R CA 3.661 59.761 56.100 -0.000 0.000 0.971 152 R CB -0.356 29.941 30.300 -0.004 0.000 0.878 152 R HN 0.926 9.188 8.270 -0.014 0.000 0.449 153 S N -0.966 114.761 115.700 0.044 0.000 2.368 153 S HA -0.274 4.233 4.470 0.063 0.000 0.225 153 S C 2.032 176.747 174.600 0.190 0.000 1.030 153 S CA 2.929 61.188 58.200 0.097 0.000 0.999 153 S CB -0.293 62.976 63.200 0.116 0.000 0.844 153 S HN -0.522 7.794 8.310 0.034 0.014 0.459 154 M N 0.551 120.256 119.600 0.175 0.000 2.254 154 M HA -0.105 4.638 4.480 0.438 0.000 0.265 154 M C 2.411 178.812 176.300 0.167 0.000 1.066 154 M CA 1.154 56.599 55.300 0.242 0.000 1.123 154 M CB -0.704 31.989 32.600 0.155 0.000 1.388 154 M HN -0.097 8.163 8.290 0.107 0.094 0.425 155 E N 0.990 121.232 120.200 0.070 0.000 2.114 155 E HA -0.422 3.944 4.350 0.027 0.000 0.199 155 E C 2.391 178.985 176.600 -0.010 0.000 1.008 155 E CA 3.046 59.459 56.400 0.022 0.000 0.810 155 E CB -0.499 29.198 29.700 -0.004 0.000 0.739 155 E HN 0.456 8.636 8.360 0.056 0.213 0.456 156 D N -2.446 117.915 120.400 -0.066 0.000 2.269 156 D HA -0.110 4.450 4.640 -0.133 0.000 0.208 156 D C 1.070 177.222 176.300 -0.246 0.000 0.963 156 D CA 2.187 56.072 54.000 -0.191 0.000 0.864 156 D CB -0.136 40.475 40.800 -0.316 0.000 0.936 156 D HN -0.655 7.679 8.370 -0.047 0.008 0.505 157 F N -0.907 119.043 119.950 -0.001 0.000 2.777 157 F HA 0.109 4.636 4.527 -0.001 0.000 0.291 157 F C -1.358 174.434 175.800 -0.014 0.000 1.187 157 F CA -0.543 57.457 58.000 -0.001 0.000 1.406 157 F CB -0.045 38.960 39.000 0.008 0.000 0.982 157 F HN -0.233 7.942 8.300 0.099 0.185 0.509 158 V N 0.742 120.704 119.914 0.080 0.000 2.383 158 V HA 0.358 4.616 4.120 0.011 -0.132 0.275 158 V C -0.166 175.895 176.094 -0.056 0.000 1.036 158 V CA -0.500 61.797 62.300 -0.006 0.000 0.889 158 V CB 0.480 32.267 31.823 -0.059 0.000 0.985 158 V HN -0.761 7.333 8.190 0.024 0.110 0.459 159 T N 5.591 120.094 114.554 -0.085 0.000 2.896 159 T HA 0.330 4.661 4.350 -0.033 0.000 0.297 159 T C -1.816 172.806 174.700 -0.129 0.000 1.108 159 T CA -2.009 60.058 62.100 -0.054 0.000 1.004 159 T CB 3.141 72.041 68.868 0.054 0.000 1.159 159 T HN 0.191 8.383 8.240 -0.080 0.000 0.499 160 W N 4.053 125.354 121.300 0.001 0.000 2.287 160 W HA 0.146 4.903 4.660 0.001 -0.097 0.313 160 W C 0.823 177.347 176.519 0.009 0.000 1.267 160 W CA 0.168 57.509 57.345 -0.006 0.000 1.201 160 W CB 0.456 29.890 29.460 -0.044 0.000 1.196 160 W HN 0.145 8.514 8.180 0.314 0.000 0.536 161 V N 3.318 123.370 119.914 0.229 0.000 2.250 161 V HA -0.376 3.797 4.120 0.087 0.000 0.253 161 V C 0.011 176.192 176.094 0.144 0.000 1.065 161 V CA 3.203 65.589 62.300 0.144 0.000 1.039 161 V CB -0.039 31.858 31.823 0.123 0.000 0.647 161 V HN 0.166 8.390 8.190 0.229 0.103 0.446 162 D N -2.588 117.922 120.400 0.183 0.000 2.389 162 D HA 0.158 4.852 4.640 0.090 0.000 0.256 162 D C -0.795 175.553 176.300 0.079 0.000 1.239 162 D CA -0.620 53.448 54.000 0.114 0.000 0.925 162 D CB 0.194 41.051 40.800 0.095 0.000 1.145 162 D HN -0.259 8.268 8.370 0.258 -0.003 0.542 163 S N 1.211 116.951 115.700 0.067 0.000 2.552 163 S HA 0.125 4.547 4.470 -0.080 0.000 0.246 163 S C 0.539 175.125 174.600 -0.024 0.000 1.019 163 S CA -0.312 57.888 58.200 -0.000 0.000 1.045 163 S CB 0.369 63.601 63.200 0.054 0.000 0.784 163 S HN 0.241 8.601 8.310 0.084 0.000 0.453 164 S N 2.945 118.635 115.700 -0.016 0.000 2.348 164 S HA -0.259 4.206 4.470 -0.008 0.000 0.221 164 S C 1.145 175.721 174.600 -0.040 0.000 1.033 164 S CA 2.741 60.931 58.200 -0.018 0.000 1.010 164 S CB -0.135 63.060 63.200 -0.008 0.000 0.891 164 S HN -0.208 8.007 8.310 -0.004 0.092 0.442 165 K N -0.705 119.657 120.400 -0.063 0.000 2.025 165 K HA -0.134 4.152 4.320 -0.058 0.000 0.207 165 K C 0.168 176.710 176.600 -0.098 0.000 1.049 165 K CA 0.463 56.703 56.287 -0.078 0.000 0.933 165 K CB 0.242 32.684 32.500 -0.097 0.000 0.714 165 K HN 0.086 8.296 8.250 -0.067 0.000 0.438 166 I N 0.251 120.738 120.570 -0.139 0.000 3.076 166 I HA -0.263 3.798 4.170 -0.181 0.000 0.321 166 I C -0.317 175.747 176.117 -0.089 0.000 1.216 166 I CA 0.184 61.392 61.300 -0.153 0.000 1.460 166 I CB -0.333 37.551 38.000 -0.193 0.000 1.313 166 I HN -0.176 7.939 8.210 -0.159 0.000 0.546 167 S N 5.804 121.456 115.700 -0.080 0.000 2.645 167 S HA 0.005 4.449 4.470 -0.043 0.000 0.266 167 S C -0.407 174.171 174.600 -0.036 0.000 1.258 167 S CA -0.389 57.781 58.200 -0.050 0.000 0.990 167 S CB 1.645 64.817 63.200 -0.046 0.000 0.967 167 S HN -0.200 8.052 8.310 -0.097 0.000 0.556 168 G N 0.021 108.808 108.800 -0.022 0.000 2.299 168 G HA2 -0.070 3.884 3.960 -0.011 0.000 0.219 168 G HA3 -0.070 3.885 3.960 -0.009 0.000 0.219 168 G C -2.248 172.648 174.900 -0.007 0.000 2.786 168 G CA -0.392 44.701 45.100 -0.012 0.000 1.025 168 G HN 0.036 8.313 8.290 -0.022 0.000 0.582 169 P HA -0.011 4.406 4.420 -0.004 0.000 0.230 169 P C -0.485 176.814 177.300 -0.002 0.000 1.158 169 P CA 0.198 63.295 63.100 -0.005 0.000 0.769 169 P CB 0.394 32.091 31.700 -0.006 0.000 0.807 170 S N -0.646 115.054 115.700 -0.001 0.000 2.601 170 S HA 0.089 4.560 4.470 0.001 0.000 0.271 170 S C -0.645 173.957 174.600 0.004 0.000 1.305 170 S CA -0.245 57.956 58.200 0.001 0.000 1.022 170 S CB 0.777 63.977 63.200 0.001 0.000 0.940 170 S HN -0.439 7.803 8.310 -0.002 0.067 0.525 171 S N 2.423 118.125 115.700 0.004 0.000 2.547 171 S HA 0.141 4.617 4.470 0.009 0.000 0.281 171 S C -0.692 173.911 174.600 0.005 0.000 1.118 171 S CA -0.277 57.927 58.200 0.007 0.000 0.947 171 S CB 0.935 64.140 63.200 0.008 0.000 1.053 171 S HN 0.006 8.317 8.310 0.003 0.000 0.482 172 G N 0.000 108.803 108.800 0.005 0.000 0.000 172 G HA2 0.000 nan 3.960 nan 0.000 0.000 172 G HA3 0.000 3.960 3.960 -0.001 0.000 0.000 172 G CA 0.000 45.101 45.100 0.001 0.000 0.000 172 G HN 0.000 8.295 8.290 0.008 0.000 0.000