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 3f7g_1_A DATA FIRST_RESID 71 DATA SEQUENCE AGATLSRGPA FPGMGSEELR LASFYDWPLT AEVPPELLAA AGFFHTGHQD DATA SEQUENCE KVRCFFCYGG LQSWKRGDDP WTEHAKWFPS CQFLLRSKGR DFVHSVQET 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 A HA 0.000 nan 4.320 nan 0.000 0.244 71 A C 0.000 177.595 177.584 0.019 0.000 1.274 71 A CA 0.000 52.047 52.037 0.016 0.000 0.836 71 A CB 0.000 19.009 19.000 0.016 0.000 0.831 72 G N -1.093 107.719 108.800 0.021 0.000 3.160 72 G HA2 0.617 4.577 3.960 -0.000 0.000 0.573 72 G HA3 0.617 4.577 3.960 -0.000 0.000 0.573 72 G C -0.107 174.810 174.900 0.027 0.000 1.286 72 G CA 0.297 45.413 45.100 0.025 0.000 1.151 72 G HN 2.355 nan 8.290 nan 0.000 0.555 73 A N 2.051 124.889 122.820 0.030 0.000 2.448 73 A HA 0.802 5.122 4.320 -0.000 0.000 0.239 73 A C 0.956 178.563 177.584 0.039 0.000 1.080 73 A CA 0.930 52.986 52.037 0.032 0.000 0.779 73 A CB 0.425 19.445 19.000 0.033 0.000 1.026 73 A HN 1.456 nan 8.150 nan 0.000 0.499 74 T N 1.722 116.300 114.554 0.041 0.000 2.859 74 T HA 0.439 4.789 4.350 -0.000 0.000 0.281 74 T C -0.135 174.600 174.700 0.059 0.000 1.005 74 T CA -0.437 61.692 62.100 0.049 0.000 1.025 74 T CB 1.016 69.911 68.868 0.045 0.000 0.977 74 T HN 0.474 nan 8.240 nan 0.000 0.458 75 L N 2.973 124.241 121.223 0.074 0.000 2.455 75 L HA 0.221 4.561 4.340 -0.000 0.000 0.272 75 L C 0.617 177.545 176.870 0.097 0.000 1.174 75 L CA 0.566 55.463 54.840 0.095 0.000 0.869 75 L CB 0.258 42.391 42.059 0.124 0.000 1.130 75 L HN 0.654 nan 8.230 nan 0.000 0.474 76 S N 4.731 120.479 115.700 0.080 0.000 2.585 76 S HA 0.234 4.704 4.470 -0.000 0.000 0.273 76 S C 1.214 175.880 174.600 0.110 0.000 1.339 76 S CA -0.461 57.776 58.200 0.062 0.000 1.028 76 S CB 0.699 63.906 63.200 0.011 0.000 0.906 76 S HN 0.569 nan 8.310 nan 0.000 0.528 77 R N 0.990 121.559 120.500 0.115 0.000 2.254 77 R HA 0.113 4.452 4.340 -0.000 0.000 0.195 77 R C 1.153 177.556 176.300 0.172 0.000 0.957 77 R CA 0.040 56.275 56.100 0.225 0.000 1.024 77 R CB 0.016 30.423 30.300 0.178 0.000 0.952 77 R HN 0.650 nan 8.270 nan 0.000 0.484 78 G N 3.060 111.848 108.800 -0.019 0.000 2.361 78 G HA2 0.254 4.214 3.960 -0.000 0.000 0.260 78 G HA3 0.254 4.214 3.960 -0.000 0.000 0.260 78 G C -2.426 172.219 174.900 -0.424 0.000 1.261 78 G CA -0.850 44.188 45.100 -0.104 0.000 0.897 78 G HN -0.071 nan 8.290 nan 0.000 0.499 79 P HA 0.163 nan 4.420 nan 0.000 0.268 79 P C 0.941 178.065 177.300 -0.294 0.000 1.205 79 P CA 0.095 62.851 63.100 -0.573 0.000 0.771 79 P CB 1.128 32.869 31.700 0.069 0.000 0.858 80 A N 2.997 125.643 122.820 -0.290 0.000 1.940 80 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 80 A C 0.767 178.353 177.584 0.003 0.000 1.176 80 A CA 1.517 53.465 52.037 -0.149 0.000 0.631 80 A CB -0.784 18.159 19.000 -0.094 0.000 0.814 80 A HN 0.514 nan 8.150 nan 0.000 0.446 81 F N -0.685 119.269 119.950 0.006 0.000 2.809 81 F HA 0.467 4.994 4.527 -0.000 0.000 0.369 81 F C -2.558 173.303 175.800 0.102 0.000 1.225 81 F CA -3.312 54.706 58.000 0.030 0.000 1.201 81 F CB 1.395 40.423 39.000 0.047 0.000 1.527 81 F HN -0.046 nan 8.300 nan 0.000 0.565 82 P HA -0.099 nan 4.420 nan 0.000 0.216 82 P C 1.786 179.119 177.300 0.056 0.000 1.150 82 P CA 1.800 65.033 63.100 0.221 0.000 0.843 82 P CB 0.224 32.012 31.700 0.147 0.000 0.787 83 G N -0.726 108.111 108.800 0.062 0.000 2.450 83 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.220 83 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.220 83 G C 1.250 175.843 174.900 -0.511 0.000 1.130 83 G CA 0.665 45.660 45.100 -0.176 0.000 0.760 83 G HN 0.164 nan 8.290 nan 0.000 0.557 84 M N 1.749 120.834 119.600 -0.859 0.000 2.568 84 M HA 0.168 4.648 4.480 -0.000 0.000 0.226 84 M C 2.384 178.187 176.300 -0.829 0.000 1.148 84 M CA -0.104 54.669 55.300 -0.878 0.000 1.007 84 M CB -0.343 31.484 32.600 -1.288 0.000 1.651 84 M HN 0.230 nan 8.290 nan 0.000 0.488 85 G N -0.234 108.074 108.800 -0.820 0.000 2.471 85 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.219 85 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.219 85 G C 0.830 175.240 174.900 -0.817 0.000 1.125 85 G CA 0.268 44.597 45.100 -1.285 0.000 0.775 85 G HN 0.487 nan 8.290 nan 0.000 0.548 86 S N 0.056 115.455 115.700 -0.501 0.000 2.474 86 S HA 0.169 4.639 4.470 -0.000 0.000 0.276 86 S C 1.245 175.677 174.600 -0.280 0.000 1.227 86 S CA -0.177 57.838 58.200 -0.307 0.000 1.050 86 S CB 1.264 64.337 63.200 -0.212 0.000 0.939 86 S HN 0.479 nan 8.310 nan 0.000 0.490 87 E N 3.252 123.337 120.200 -0.192 0.000 2.085 87 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 87 E C 1.572 178.130 176.600 -0.070 0.000 0.994 87 E CA 1.690 58.026 56.400 -0.106 0.000 0.801 87 E CB -0.118 29.563 29.700 -0.031 0.000 0.743 87 E HN 0.868 nan 8.360 nan 0.000 0.453 88 E N 0.496 120.653 120.200 -0.071 0.000 2.070 88 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 88 E C 2.056 178.623 176.600 -0.054 0.000 1.004 88 E CA 1.529 57.899 56.400 -0.050 0.000 0.805 88 E CB -0.228 29.441 29.700 -0.052 0.000 0.744 88 E HN 0.357 nan 8.360 nan 0.000 0.451 89 L N -0.194 120.967 121.223 -0.103 0.000 2.109 89 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 89 L C 2.676 179.485 176.870 -0.101 0.000 1.086 89 L CA 1.091 55.856 54.840 -0.125 0.000 0.760 89 L CB -0.460 41.477 42.059 -0.204 0.000 0.910 89 L HN 0.104 nan 8.230 nan 0.000 0.437 90 R N 0.217 120.662 120.500 -0.091 0.000 2.091 90 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 90 R C 2.320 178.758 176.300 0.231 0.000 1.136 90 R CA 1.199 57.329 56.100 0.051 0.000 0.959 90 R CB -0.445 29.902 30.300 0.078 0.000 0.856 90 R HN 0.344 nan 8.270 nan 0.000 0.437 91 L N 0.289 121.611 121.223 0.165 0.000 2.079 91 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 91 L C 2.597 179.609 176.870 0.238 0.000 1.081 91 L CA 1.196 56.162 54.840 0.210 0.000 0.752 91 L CB -0.523 41.570 42.059 0.057 0.000 0.896 91 L HN 0.270 nan 8.230 nan 0.000 0.433 92 A N -0.129 122.767 122.820 0.127 0.000 1.933 92 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 92 A C 2.440 180.132 177.584 0.181 0.000 1.175 92 A CA 1.900 54.001 52.037 0.107 0.000 0.628 92 A CB -0.640 18.364 19.000 0.007 0.000 0.814 92 A HN 0.574 nan 8.150 nan 0.000 0.444 93 S N -1.037 114.742 115.700 0.132 0.000 2.442 93 S HA -0.067 4.403 4.470 -0.000 0.000 0.236 93 S C 1.104 175.785 174.600 0.135 0.000 1.007 93 S CA 0.941 59.208 58.200 0.112 0.000 0.965 93 S CB -0.734 62.457 63.200 -0.014 0.000 0.773 93 S HN 0.401 nan 8.310 nan 0.000 0.504 94 F N 2.056 122.140 119.950 0.223 0.000 2.676 94 F HA 0.256 4.783 4.527 -0.000 0.000 0.300 94 F C 1.610 177.503 175.800 0.155 0.000 1.160 94 F CA -0.882 57.185 58.000 0.112 0.000 1.401 94 F CB -0.822 38.091 39.000 -0.146 0.000 1.037 94 F HN 0.376 nan 8.300 nan 0.000 0.522 95 Y N 0.286 120.712 120.300 0.210 0.000 2.333 95 Y HA -0.174 4.376 4.550 -0.000 0.000 0.290 95 Y C 1.298 177.298 175.900 0.167 0.000 1.144 95 Y CA 1.230 59.424 58.100 0.156 0.000 1.228 95 Y CB -0.523 37.999 38.460 0.104 0.000 0.985 95 Y HN 0.175 nan 8.280 nan 0.000 0.542 96 D N -1.225 118.793 120.400 -0.636 0.000 2.559 96 D HA -0.057 4.583 4.640 -0.000 0.000 0.234 96 D C -0.228 176.011 176.300 -0.100 0.000 1.226 96 D CA -0.627 53.090 54.000 -0.471 0.000 0.830 96 D CB -1.129 39.218 40.800 -0.755 0.000 1.028 96 D HN 0.544 nan 8.370 nan 0.000 0.492 97 W N 2.827 123.992 121.300 -0.225 0.000 2.381 97 W HA 0.213 4.873 4.660 -0.000 0.000 0.321 97 W C -2.263 174.171 176.519 -0.142 0.000 1.407 97 W CA -1.316 55.864 57.345 -0.275 0.000 1.274 97 W CB 0.595 29.989 29.460 -0.110 0.000 1.310 97 W HN -0.074 nan 8.180 nan 0.000 0.551 98 P HA -0.089 nan 4.420 nan 0.000 0.269 98 P C 0.664 177.800 177.300 -0.274 0.000 1.217 98 P CA -0.006 62.867 63.100 -0.379 0.000 0.783 98 P CB 0.783 32.227 31.700 -0.426 0.000 0.898 99 L N 1.015 122.151 121.223 -0.145 0.000 2.093 99 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 99 L C 2.243 179.061 176.870 -0.088 0.000 1.085 99 L CA 2.262 57.053 54.840 -0.082 0.000 0.755 99 L CB -1.760 40.270 42.059 -0.048 0.000 0.904 99 L HN 0.495 nan 8.230 nan 0.000 0.435 100 T N -2.776 111.709 114.554 -0.114 0.000 3.118 100 T HA 0.251 4.601 4.350 -0.000 0.000 0.260 100 T C 0.931 175.561 174.700 -0.118 0.000 1.139 100 T CA 0.255 62.298 62.100 -0.094 0.000 1.085 100 T CB -0.475 68.343 68.868 -0.084 0.000 0.934 100 T HN 0.202 nan 8.240 nan 0.000 0.518 101 A N 1.238 123.925 122.820 -0.221 0.000 2.445 101 A HA 0.371 4.691 4.320 -0.000 0.000 0.242 101 A C 0.832 178.415 177.584 -0.001 0.000 1.075 101 A CA -0.387 51.515 52.037 -0.224 0.000 0.777 101 A CB 0.258 18.823 19.000 -0.724 0.000 1.013 101 A HN 0.548 nan 8.150 nan 0.000 0.493 102 E N 0.302 120.570 120.200 0.114 0.000 2.601 102 E HA 0.207 4.557 4.350 -0.000 0.000 0.219 102 E C -0.875 175.817 176.600 0.154 0.000 0.964 102 E CA 0.011 56.485 56.400 0.123 0.000 1.050 102 E CB 1.043 30.808 29.700 0.107 0.000 1.068 102 E HN 0.397 nan 8.360 nan 0.000 0.496 103 V N 2.935 122.980 119.914 0.219 0.000 2.555 103 V HA 0.317 4.437 4.120 -0.000 0.000 0.302 103 V C -2.461 173.610 176.094 -0.039 0.000 1.038 103 V CA -2.315 60.034 62.300 0.082 0.000 0.887 103 V CB 1.627 33.458 31.823 0.014 0.000 0.991 103 V HN -0.035 nan 8.190 nan 0.000 0.434 104 P HA 0.277 nan 4.420 nan 0.000 0.276 104 P C -2.268 174.696 177.300 -0.560 0.000 1.235 104 P CA -1.654 61.301 63.100 -0.242 0.000 0.772 104 P CB 0.469 32.074 31.700 -0.159 0.000 0.871 105 P HA -0.226 nan 4.420 nan 0.000 0.217 105 P C 1.057 177.809 177.300 -0.915 0.000 1.151 105 P CA 1.585 63.901 63.100 -1.306 0.000 0.849 105 P CB 0.056 31.198 31.700 -0.929 0.000 0.787 106 E N -0.693 119.211 120.200 -0.493 0.000 2.051 106 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 106 E C 2.029 178.458 176.600 -0.285 0.000 0.991 106 E CA 0.984 57.201 56.400 -0.305 0.000 0.799 106 E CB -1.046 28.549 29.700 -0.175 0.000 0.748 106 E HN 0.216 nan 8.360 nan 0.000 0.449 107 L N 0.183 121.230 121.223 -0.294 0.000 2.017 107 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 107 L C 2.383 179.056 176.870 -0.328 0.000 1.073 107 L CA 0.959 55.656 54.840 -0.239 0.000 0.745 107 L CB -0.457 41.493 42.059 -0.182 0.000 0.894 107 L HN 0.155 nan 8.230 nan 0.000 0.432 108 L N -0.361 120.556 121.223 -0.510 0.000 1.989 108 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 108 L C 2.876 179.600 176.870 -0.244 0.000 1.071 108 L CA 1.415 55.958 54.840 -0.495 0.000 0.749 108 L CB -0.734 40.719 42.059 -1.010 0.000 0.890 108 L HN 0.260 nan 8.230 nan 0.000 0.431 109 A N -0.260 122.340 122.820 -0.367 0.000 1.933 109 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 109 A C 2.513 180.064 177.584 -0.057 0.000 1.175 109 A CA 1.628 53.613 52.037 -0.087 0.000 0.628 109 A CB -0.721 18.223 19.000 -0.093 0.000 0.814 109 A HN 0.422 nan 8.150 nan 0.000 0.444 110 A N -0.178 122.577 122.820 -0.109 0.000 1.908 110 A HA 0.171 4.491 4.320 -0.000 0.000 0.218 110 A C 2.159 179.693 177.584 -0.085 0.000 1.181 110 A CA 1.837 53.863 52.037 -0.020 0.000 0.627 110 A CB -0.776 18.223 19.000 -0.001 0.000 0.818 110 A HN 1.165 nan 8.150 nan 0.000 0.445 111 A N -1.842 120.699 122.820 -0.464 0.000 2.359 111 A HA 0.448 4.768 4.320 -0.000 0.000 0.240 111 A C 1.601 178.959 177.584 -0.377 0.000 1.306 111 A CA 1.022 52.366 52.037 -1.154 0.000 0.898 111 A CB -1.125 17.110 19.000 -1.274 0.000 0.956 111 A HN 1.889 nan 8.150 nan 0.000 0.497 112 G N -1.640 107.144 108.800 -0.026 0.000 2.195 112 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.246 112 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.246 112 G C 0.033 174.912 174.900 -0.034 0.000 0.984 112 G CA 0.041 45.118 45.100 -0.039 0.000 0.633 112 G HN 0.391 nan 8.290 nan 0.000 0.525 113 F N 0.963 121.002 119.950 0.148 0.000 2.384 113 F HA 0.653 5.180 4.527 -0.000 0.000 0.338 113 F C 0.753 176.716 175.800 0.271 0.000 1.103 113 F CA -0.635 57.438 58.000 0.123 0.000 1.157 113 F CB 0.759 39.769 39.000 0.016 0.000 1.167 113 F HN 0.207 nan 8.300 nan 0.000 0.529 114 F N -0.191 119.923 119.950 0.273 0.000 2.593 114 F HA 0.467 4.994 4.527 -0.000 0.000 0.320 114 F C -0.675 175.001 175.800 -0.207 0.000 1.060 114 F CA -1.232 56.761 58.000 -0.011 0.000 0.940 114 F CB 0.881 39.845 39.000 -0.060 0.000 1.268 114 F HN 0.457 nan 8.300 nan 0.000 0.475 115 H N 1.125 119.732 119.070 -0.773 0.000 2.610 115 H HA 0.449 5.005 4.556 -0.000 0.000 0.336 115 H C -0.835 174.379 175.328 -0.190 0.000 1.087 115 H CA 0.024 55.708 56.048 -0.608 0.000 1.405 115 H CB 1.209 30.469 29.762 -0.837 0.000 1.460 115 H HN 0.948 nan 8.280 nan 0.000 0.538 116 T N 1.839 116.156 114.554 -0.395 0.000 2.893 116 T HA 0.577 4.927 4.350 -0.000 0.000 0.291 116 T C 0.450 174.881 174.700 -0.448 0.000 1.028 116 T CA -0.061 61.848 62.100 -0.319 0.000 0.995 116 T CB 1.868 70.640 68.868 -0.160 0.000 1.051 116 T HN 0.975 nan 8.240 nan 0.000 0.470 117 G N 1.611 110.216 108.800 -0.324 0.000 2.698 117 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.233 117 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.233 117 G C -0.139 174.518 174.900 -0.405 0.000 1.352 117 G CA 0.433 45.403 45.100 -0.216 0.000 0.879 117 G HN 1.094 nan 8.290 nan 0.000 0.567 118 H N 0.437 119.455 119.070 -0.088 0.000 2.893 118 H HA 0.323 4.879 4.556 -0.000 0.000 0.270 118 H C 1.864 177.210 175.328 0.030 0.000 1.095 118 H CA 0.811 56.850 56.048 -0.014 0.000 1.186 118 H CB 0.630 30.381 29.762 -0.019 0.000 1.562 118 H HN 0.522 nan 8.280 nan 0.000 0.536 119 Q N 0.209 120.078 119.800 0.114 0.000 3.060 119 Q HA 0.067 4.407 4.340 -0.000 0.000 0.211 119 Q C 0.287 176.294 176.000 0.012 0.000 1.164 119 Q CA 0.103 55.922 55.803 0.027 0.000 0.373 119 Q CB 0.435 29.176 28.738 0.006 0.000 5.666 119 Q HN 0.318 nan 8.270 nan 0.000 0.318 120 D N -0.429 119.942 120.400 -0.048 0.000 2.670 120 D HA 0.120 4.760 4.640 -0.000 0.000 0.255 120 D C -0.750 175.761 176.300 0.352 0.000 1.286 120 D CA -0.130 53.783 54.000 -0.144 0.000 0.830 120 D CB 0.090 40.724 40.800 -0.276 0.000 1.065 120 D HN 0.101 nan 8.370 nan 0.000 0.486 121 K N 0.469 121.056 120.400 0.312 0.000 2.249 121 K HA 0.443 4.762 4.320 -0.000 0.000 0.280 121 K C 0.141 176.904 176.600 0.271 0.000 1.033 121 K CA -0.709 55.717 56.287 0.232 0.000 0.946 121 K CB 2.331 34.864 32.500 0.055 0.000 1.005 121 K HN 0.102 nan 8.250 nan 0.000 0.469 122 V N -0.115 119.894 119.914 0.159 0.000 2.962 122 V HA 0.642 4.762 4.120 -0.000 0.000 0.313 122 V C -0.810 175.169 176.094 -0.192 0.000 1.099 122 V CA -1.202 61.078 62.300 -0.033 0.000 0.971 122 V CB 2.067 33.883 31.823 -0.011 0.000 1.028 122 V HN 0.727 nan 8.190 nan 0.000 0.430 123 R N 1.365 121.603 120.500 -0.437 0.000 2.744 123 R HA 0.603 4.943 4.340 -0.000 0.000 0.279 123 R C -1.089 175.135 176.300 -0.127 0.000 0.977 123 R CA -0.442 55.400 56.100 -0.430 0.000 0.906 123 R CB 1.961 31.737 30.300 -0.873 0.000 1.197 123 R HN 0.976 nan 8.270 nan 0.000 0.463 124 C N 3.863 123.158 119.300 -0.009 0.000 2.593 124 C HA 0.165 4.625 4.460 -0.000 0.000 0.409 124 C C 2.040 177.174 174.990 0.240 0.000 1.304 124 C CA -0.590 58.400 59.018 -0.048 0.000 2.007 124 C CB -1.068 26.494 27.740 -0.298 0.000 2.614 124 C HN 0.936 nan 8.230 nan 0.000 0.585 125 F N 4.164 124.284 119.950 0.285 0.000 2.333 125 F HA 0.031 4.558 4.527 -0.000 0.000 0.300 125 F C 1.308 177.269 175.800 0.269 0.000 1.083 125 F CA 1.273 59.467 58.000 0.325 0.000 1.395 125 F CB -0.693 38.323 39.000 0.026 0.000 1.056 125 F HN 0.607 nan 8.300 nan 0.000 0.529 126 F N 1.134 120.582 119.950 -0.837 0.000 2.298 126 F HA 0.026 4.553 4.527 -0.000 0.000 0.282 126 F C 2.515 178.221 175.800 -0.157 0.000 1.045 126 F CA 1.087 58.704 58.000 -0.638 0.000 1.280 126 F CB -0.617 37.895 39.000 -0.814 0.000 1.114 126 F HN 0.148 nan 8.300 nan 0.000 0.546 127 C N -1.428 117.972 119.300 0.167 0.000 2.618 127 C HA 0.189 4.649 4.460 -0.000 0.000 0.264 127 C C 1.195 176.225 174.990 0.067 0.000 1.334 127 C CA -0.266 58.834 59.018 0.137 0.000 1.731 127 C CB -1.988 25.892 27.740 0.233 0.000 1.852 127 C HN 0.662 nan 8.230 nan 0.000 0.566 128 Y N 1.627 121.864 120.300 -0.106 0.000 4.079 128 Y HA -0.153 4.397 4.550 -0.000 0.000 0.223 128 Y C 0.986 176.725 175.900 -0.267 0.000 1.155 128 Y CA 0.420 58.463 58.100 -0.095 0.000 1.805 128 Y CB -1.491 36.946 38.460 -0.038 0.000 1.571 128 Y HN 0.638 nan 8.280 nan 0.000 0.654 129 G N 1.016 109.441 108.800 -0.625 0.000 2.313 129 G HA2 0.421 4.381 3.960 -0.000 0.000 0.250 129 G HA3 0.421 4.381 3.960 -0.000 0.000 0.250 129 G C 0.633 175.129 174.900 -0.673 0.000 1.281 129 G CA 0.150 44.369 45.100 -1.468 0.000 0.917 129 G HN 0.900 nan 8.290 nan 0.000 0.501 130 G N 1.155 109.758 108.800 -0.328 0.000 2.335 130 G HA2 0.569 4.529 3.960 -0.000 0.000 0.316 130 G HA3 0.569 4.529 3.960 -0.000 0.000 0.316 130 G C -0.477 174.409 174.900 -0.024 0.000 1.129 130 G CA -0.555 44.443 45.100 -0.170 0.000 0.899 130 G HN 0.600 nan 8.290 nan 0.000 0.448 131 L N 1.507 122.701 121.223 -0.048 0.000 2.388 131 L HA 0.683 5.023 4.340 -0.000 0.000 0.264 131 L C 0.001 176.839 176.870 -0.053 0.000 0.998 131 L CA -0.860 53.884 54.840 -0.160 0.000 0.817 131 L CB 2.548 44.469 42.059 -0.230 0.000 1.338 131 L HN 0.811 nan 8.230 nan 0.000 0.414 132 Q N -0.414 119.230 119.800 -0.260 0.000 2.854 132 Q HA 0.467 4.807 4.340 -0.000 0.000 0.331 132 Q C -0.686 175.128 176.000 -0.310 0.000 0.859 132 Q CA -0.755 54.988 55.803 -0.100 0.000 0.787 132 Q CB 1.796 30.516 28.738 -0.029 0.000 1.410 132 Q HN 0.446 nan 8.270 nan 0.000 0.510 133 S N -0.931 114.712 115.700 -0.095 0.000 3.706 133 S HA -0.160 4.310 4.470 -0.000 0.000 0.363 133 S C -0.942 173.597 174.600 -0.101 0.000 0.999 133 S CA 0.878 59.021 58.200 -0.094 0.000 1.143 133 S CB -1.821 61.299 63.200 -0.133 0.000 0.902 133 S HN 0.442 nan 8.310 nan 0.000 0.476 134 W N 1.846 123.159 121.300 0.022 0.000 2.190 134 W HA 0.532 5.192 4.660 -0.000 0.000 0.330 134 W C 0.896 177.444 176.519 0.048 0.000 1.299 134 W CA -0.182 57.201 57.345 0.064 0.000 1.215 134 W CB 0.484 30.044 29.460 0.166 0.000 1.147 134 W HN 0.140 nan 8.180 nan 0.000 0.563 135 K N 1.441 122.015 120.400 0.290 0.000 2.466 135 K HA 0.481 4.801 4.320 -0.000 0.000 0.260 135 K C -0.736 175.975 176.600 0.184 0.000 1.011 135 K CA -1.620 54.773 56.287 0.178 0.000 0.871 135 K CB 1.696 34.255 32.500 0.099 0.000 1.404 135 K HN 0.186 nan 8.250 nan 0.000 0.450 136 R N 0.312 120.888 120.500 0.126 0.000 2.473 136 R HA 0.079 4.419 4.340 -0.000 0.000 0.315 136 R C 0.811 177.174 176.300 0.106 0.000 0.972 136 R CA 1.860 58.024 56.100 0.107 0.000 1.047 136 R CB -0.163 30.181 30.300 0.074 0.000 0.932 136 R HN 0.967 nan 8.270 nan 0.000 0.411 137 G N 2.437 111.308 108.800 0.119 0.000 2.253 137 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.209 137 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.209 137 G C -0.467 174.523 174.900 0.150 0.000 0.997 137 G CA -0.324 44.845 45.100 0.114 0.000 0.640 137 G HN 0.589 nan 8.290 nan 0.000 0.496 138 D N 1.593 122.114 120.400 0.203 0.000 2.450 138 D HA 0.428 5.068 4.640 -0.000 0.000 0.247 138 D C -0.077 176.412 176.300 0.316 0.000 1.162 138 D CA 0.352 54.517 54.000 0.275 0.000 0.879 138 D CB 1.215 42.257 40.800 0.403 0.000 1.163 138 D HN 0.274 nan 8.370 nan 0.000 0.472 139 D N 2.624 123.206 120.400 0.304 0.000 2.313 139 D HA 0.199 4.839 4.640 -0.000 0.000 0.239 139 D C -1.789 174.776 176.300 0.441 0.000 1.142 139 D CA -2.141 52.052 54.000 0.322 0.000 0.847 139 D CB 1.521 42.505 40.800 0.307 0.000 1.082 139 D HN -0.015 nan 8.370 nan 0.000 0.480 140 P HA -0.090 nan 4.420 nan 0.000 0.215 140 P C 1.068 178.728 177.300 0.600 0.000 1.153 140 P CA 1.106 64.494 63.100 0.481 0.000 0.853 140 P CB 0.060 31.826 31.700 0.110 0.000 0.788 141 W N -0.369 121.216 121.300 0.476 0.000 2.363 141 W HA -0.143 4.517 4.660 -0.000 0.000 0.296 141 W C 2.336 179.204 176.519 0.582 0.000 1.212 141 W CA 1.259 58.883 57.345 0.465 0.000 1.260 141 W CB -1.153 28.440 29.460 0.221 0.000 1.131 141 W HN -0.078 nan 8.180 nan 0.000 0.530 142 T N -0.160 114.824 114.554 0.717 0.000 2.812 142 T HA -0.160 4.190 4.350 -0.000 0.000 0.264 142 T C 1.472 176.375 174.700 0.338 0.000 1.042 142 T CA 1.284 63.651 62.100 0.444 0.000 1.140 142 T CB -0.271 68.777 68.868 0.300 0.000 0.870 142 T HN 0.008 nan 8.240 nan 0.000 0.445 143 E N 0.819 121.272 120.200 0.422 0.000 2.077 143 E HA -0.139 4.210 4.350 -0.000 0.000 0.193 143 E C 1.950 178.876 176.600 0.544 0.000 0.989 143 E CA 1.189 57.833 56.400 0.405 0.000 0.800 143 E CB -0.559 29.368 29.700 0.378 0.000 0.746 143 E HN 0.678 nan 8.360 nan 0.000 0.452 144 H N 0.218 119.684 119.070 0.661 0.000 2.319 144 H HA -0.133 4.423 4.556 -0.000 0.000 0.297 144 H C 1.932 177.543 175.328 0.471 0.000 1.097 144 H CA 1.716 58.207 56.048 0.738 0.000 1.285 144 H CB 0.187 30.374 29.762 0.708 0.000 1.368 144 H HN 0.207 nan 8.280 nan 0.000 0.495 145 A N 0.464 123.595 122.820 0.518 0.000 1.968 145 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 145 A C 2.203 179.798 177.584 0.019 0.000 1.169 145 A CA 1.319 53.498 52.037 0.236 0.000 0.638 145 A CB -0.384 18.658 19.000 0.070 0.000 0.812 145 A HN 0.448 nan 8.150 nan 0.000 0.446 146 K N -1.340 119.007 120.400 -0.089 0.000 2.032 146 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 146 K C 1.689 177.964 176.600 -0.542 0.000 1.048 146 K CA 2.009 58.053 56.287 -0.404 0.000 0.927 146 K CB -0.278 31.863 32.500 -0.599 0.000 0.712 146 K HN 0.662 nan 8.250 nan 0.000 0.441 147 W N -0.990 120.103 121.300 -0.343 0.000 2.640 147 W HA 0.176 4.836 4.660 -0.000 0.000 0.271 147 W C 0.183 176.285 176.519 -0.694 0.000 1.218 147 W CA -0.568 56.335 57.345 -0.736 0.000 1.382 147 W CB 0.464 29.082 29.460 -1.403 0.000 1.067 147 W HN -0.103 nan 8.180 nan 0.000 0.590 148 F N 0.788 120.985 119.950 0.411 0.000 2.542 148 F HA 0.351 4.878 4.527 -0.000 0.000 0.323 148 F C -1.767 174.222 175.800 0.315 0.000 1.411 148 F CA -3.061 55.153 58.000 0.356 0.000 1.124 148 F CB -0.334 38.902 39.000 0.394 0.000 1.331 148 F HN -0.269 nan 8.300 nan 0.000 0.560 149 P HA -0.143 nan 4.420 nan 0.000 0.220 149 P C 1.351 178.769 177.300 0.195 0.000 1.148 149 P CA 1.380 64.597 63.100 0.196 0.000 0.803 149 P CB 0.168 31.923 31.700 0.092 0.000 0.782 150 S N -1.752 114.080 115.700 0.220 0.000 2.603 150 S HA -0.001 4.469 4.470 -0.000 0.000 0.220 150 S C 1.058 175.786 174.600 0.214 0.000 0.967 150 S CA -0.441 57.871 58.200 0.187 0.000 0.920 150 S CB -1.678 61.626 63.200 0.174 0.000 0.773 150 S HN 0.182 nan 8.310 nan 0.000 0.529 151 C N 2.700 122.170 119.300 0.284 0.000 2.590 151 C HA 0.134 4.594 4.460 -0.000 0.000 0.411 151 C C 1.823 176.870 174.990 0.094 0.000 1.420 151 C CA 0.031 59.226 59.018 0.295 0.000 1.643 151 C CB -0.780 27.220 27.740 0.433 0.000 2.528 151 C HN 0.689 nan 8.230 nan 0.000 0.606 152 Q N 3.209 122.974 119.800 -0.057 0.000 2.172 152 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 152 Q C 1.637 177.394 176.000 -0.404 0.000 0.964 152 Q CA 1.513 57.155 55.803 -0.268 0.000 0.855 152 Q CB -0.126 28.445 28.738 -0.277 0.000 0.918 152 Q HN 0.963 nan 8.270 nan 0.000 0.444 153 F N 1.238 120.724 119.950 -0.773 0.000 2.095 153 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 153 F C 1.831 177.549 175.800 -0.137 0.000 1.104 153 F CA 1.197 58.958 58.000 -0.399 0.000 1.232 153 F CB -0.325 38.480 39.000 -0.324 0.000 0.987 153 F HN 0.107 nan 8.300 nan 0.000 0.475 154 L N 0.369 121.478 121.223 -0.189 0.000 2.046 154 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 154 L C 2.057 178.770 176.870 -0.262 0.000 1.077 154 L CA 1.879 56.580 54.840 -0.232 0.000 0.747 154 L CB -0.955 40.993 42.059 -0.185 0.000 0.896 154 L HN 0.272 nan 8.230 nan 0.000 0.432 155 L N -0.998 120.123 121.223 -0.169 0.000 2.109 155 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 155 L C 2.731 179.484 176.870 -0.194 0.000 1.086 155 L CA 1.098 55.861 54.840 -0.129 0.000 0.760 155 L CB -0.368 41.657 42.059 -0.057 0.000 0.910 155 L HN 0.182 nan 8.230 nan 0.000 0.437 156 R N -0.877 119.480 120.500 -0.238 0.000 2.115 156 R HA -0.064 4.276 4.340 -0.000 0.000 0.226 156 R C 2.445 178.556 176.300 -0.314 0.000 1.100 156 R CA 1.260 57.223 56.100 -0.228 0.000 0.980 156 R CB -0.076 30.115 30.300 -0.182 0.000 0.875 156 R HN 0.248 nan 8.270 nan 0.000 0.445 157 S N 0.158 115.562 115.700 -0.493 0.000 2.348 157 S HA 0.017 4.487 4.470 -0.000 0.000 0.219 157 S C 1.512 175.705 174.600 -0.677 0.000 1.033 157 S CA 0.830 58.660 58.200 -0.616 0.000 0.974 157 S CB 0.149 62.820 63.200 -0.881 0.000 0.868 157 S HN 0.133 nan 8.310 nan 0.000 0.459 158 K N 0.442 120.389 120.400 -0.756 0.000 2.335 158 K HA 0.344 4.663 4.320 -0.000 0.000 0.195 158 K C 0.995 177.380 176.600 -0.358 0.000 1.058 158 K CA 0.625 56.451 56.287 -0.767 0.000 0.988 158 K CB 0.146 32.017 32.500 -1.049 0.000 0.880 158 K HN 0.433 nan 8.250 nan 0.000 0.513 159 G N 1.358 110.030 108.800 -0.213 0.000 2.619 159 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.686 159 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.686 159 G C 0.105 175.003 174.900 -0.002 0.000 1.256 159 G CA -0.149 44.892 45.100 -0.098 0.000 0.826 159 G HN 0.077 nan 8.290 nan 0.000 0.619 160 R N 0.118 120.612 120.500 -0.010 0.000 2.073 160 R HA -0.018 4.322 4.340 -0.000 0.000 0.234 160 R C 2.196 178.521 176.300 0.042 0.000 1.134 160 R CA 2.645 58.753 56.100 0.012 0.000 0.952 160 R CB -0.491 29.799 30.300 -0.017 0.000 0.850 160 R HN 0.617 nan 8.270 nan 0.000 0.433 161 D N -0.727 119.691 120.400 0.030 0.000 2.144 161 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 161 D C 1.512 177.872 176.300 0.101 0.000 0.984 161 D CA 1.077 55.103 54.000 0.044 0.000 0.834 161 D CB -0.319 40.492 40.800 0.019 0.000 0.955 161 D HN 0.198 nan 8.370 nan 0.000 0.465 162 F N 1.173 121.100 119.950 -0.038 0.000 2.102 162 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 162 F C 2.059 177.855 175.800 -0.007 0.000 1.105 162 F CA 1.069 59.043 58.000 -0.042 0.000 1.239 162 F CB -0.271 38.663 39.000 -0.112 0.000 0.991 162 F HN -0.179 nan 8.300 nan 0.000 0.474 163 V N 0.162 120.055 119.914 -0.034 0.000 2.358 163 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 163 V C 2.566 178.598 176.094 -0.102 0.000 1.047 163 V CA 2.213 64.450 62.300 -0.106 0.000 1.035 163 V CB -1.129 30.721 31.823 0.045 0.000 0.658 163 V HN 0.491 nan 8.190 nan 0.000 0.452 164 H N -0.090 118.918 119.070 -0.103 0.000 2.352 164 H HA -0.184 4.372 4.556 -0.000 0.000 0.299 164 H C 2.623 177.877 175.328 -0.123 0.000 1.097 164 H CA 1.984 57.979 56.048 -0.088 0.000 1.311 164 H CB 0.068 29.798 29.762 -0.053 0.000 1.377 164 H HN 0.451 nan 8.280 nan 0.000 0.504 165 S N -0.491 115.166 115.700 -0.072 0.000 2.368 165 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 165 S C 2.348 176.811 174.600 -0.228 0.000 1.030 165 S CA 1.283 59.403 58.200 -0.133 0.000 0.999 165 S CB -0.396 62.735 63.200 -0.115 0.000 0.844 165 S HN 0.262 nan 8.310 nan 0.000 0.459 166 V N 1.999 121.714 119.914 -0.333 0.000 2.427 166 V HA -0.103 4.017 4.120 -0.000 0.000 0.248 166 V C 2.779 178.719 176.094 -0.257 0.000 1.051 166 V CA 1.494 63.606 62.300 -0.314 0.000 1.048 166 V CB -0.648 30.939 31.823 -0.392 0.000 0.666 166 V HN 0.461 nan 8.190 nan 0.000 0.456 167 Q N -0.166 119.481 119.800 -0.256 0.000 2.079 167 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 167 Q C 2.286 178.139 176.000 -0.246 0.000 0.974 167 Q CA 1.390 57.047 55.803 -0.243 0.000 0.840 167 Q CB -0.212 28.392 28.738 -0.223 0.000 0.898 167 Q HN 0.689 nan 8.270 nan 0.000 0.430 168 E N 0.511 120.539 120.200 -0.287 0.000 2.023 168 E HA -0.112 4.238 4.350 -0.000 0.000 0.196 168 E C 1.067 177.567 176.600 -0.166 0.000 1.003 168 E CA 1.456 57.714 56.400 -0.237 0.000 0.809 168 E CB -0.029 29.527 29.700 -0.240 0.000 0.755 168 E HN 0.449 nan 8.360 nan 0.000 0.449 169 T N 0.000 114.461 114.554 -0.154 0.000 3.816 169 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 169 T CA 0.000 62.026 62.100 -0.123 0.000 1.349 169 T CB 0.000 68.809 68.868 -0.098 0.000 0.612 169 T HN 0.000 nan 8.240 nan 0.000 0.658