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 1oy7_1_C DATA FIRST_RESID 71 DATA SEQUENCE AGATLSRGPA FPGMGSEELR LASFYDWPLT AEVPPELLAA AGFFHTGHQD DATA SEQUENCE KVRCFFCYGG LQSWKRGDDP WTEHAKWFPS CQFLLRSKGR DFVHSVQETH DATA SEQUENCE S 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 52.048 52.037 0.018 0.000 0.836 71 A CB 0.000 19.011 19.000 0.018 0.000 0.831 72 G N 0.069 108.883 108.800 0.022 0.000 3.157 72 G HA2 0.613 4.573 3.960 0.000 0.000 0.206 72 G HA3 0.613 4.573 3.960 0.000 0.000 0.206 72 G C 0.762 175.677 174.900 0.026 0.000 1.903 72 G CA 0.732 45.846 45.100 0.022 0.000 0.771 72 G HN 1.573 nan 8.290 nan 0.000 0.750 73 A N -0.038 122.799 122.820 0.028 0.000 2.466 73 A HA 0.535 4.856 4.320 0.000 0.000 0.238 73 A C 0.658 178.265 177.584 0.037 0.000 1.074 73 A CA 0.983 53.039 52.037 0.032 0.000 0.774 73 A CB -0.368 18.652 19.000 0.033 0.000 1.015 73 A HN 1.196 nan 8.150 nan 0.000 0.498 74 T N -0.499 114.080 114.554 0.041 0.000 2.924 74 T HA 0.563 4.913 4.350 0.000 0.000 0.291 74 T C -0.354 174.382 174.700 0.059 0.000 1.045 74 T CA -0.931 61.198 62.100 0.048 0.000 1.015 74 T CB 0.796 69.691 68.868 0.045 0.000 1.103 74 T HN 0.358 nan 8.240 nan 0.000 0.496 75 L N 2.611 123.878 121.223 0.074 0.000 2.513 75 L HA 0.285 4.625 4.340 0.000 0.000 0.272 75 L C 0.858 177.788 176.870 0.100 0.000 1.187 75 L CA 0.516 55.415 54.840 0.097 0.000 0.895 75 L CB 0.155 42.286 42.059 0.120 0.000 1.147 75 L HN 0.864 nan 8.230 nan 0.000 0.483 76 S N 4.284 120.038 115.700 0.091 0.000 2.572 76 S HA 0.190 4.660 4.470 0.000 0.000 0.279 76 S C 1.349 176.025 174.600 0.127 0.000 1.341 76 S CA -0.385 57.862 58.200 0.078 0.000 1.043 76 S CB 0.620 63.842 63.200 0.036 0.000 0.887 76 S HN 0.516 nan 8.310 nan 0.000 0.516 77 R N 1.011 121.584 120.500 0.121 0.000 2.254 77 R HA 0.103 4.443 4.340 0.000 0.000 0.195 77 R C 1.196 177.598 176.300 0.171 0.000 0.957 77 R CA 0.047 56.272 56.100 0.209 0.000 1.024 77 R CB 0.006 30.402 30.300 0.160 0.000 0.952 77 R HN 0.670 nan 8.270 nan 0.000 0.484 78 G N 2.713 111.508 108.800 -0.009 0.000 2.378 78 G HA2 0.228 4.188 3.960 0.000 0.000 0.255 78 G HA3 0.228 4.188 3.960 0.000 0.000 0.255 78 G C -2.442 172.147 174.900 -0.518 0.000 1.270 78 G CA -0.858 44.163 45.100 -0.132 0.000 0.876 78 G HN -0.059 nan 8.290 nan 0.000 0.521 79 P HA 0.180 nan 4.420 nan 0.000 0.268 79 P C 0.873 177.947 177.300 -0.378 0.000 1.205 79 P CA 0.096 62.696 63.100 -0.834 0.000 0.771 79 P CB 1.197 32.833 31.700 -0.106 0.000 0.858 80 A N 3.237 125.861 122.820 -0.326 0.000 1.902 80 A HA -0.134 4.186 4.320 0.000 0.000 0.217 80 A C 0.807 178.424 177.584 0.055 0.000 1.181 80 A CA 1.468 53.429 52.037 -0.128 0.000 0.623 80 A CB -0.798 18.177 19.000 -0.042 0.000 0.818 80 A HN 0.518 nan 8.150 nan 0.000 0.443 81 F N -0.084 119.904 119.950 0.064 0.000 2.564 81 F HA 0.474 5.001 4.527 0.000 0.000 0.361 81 F C -2.466 173.426 175.800 0.153 0.000 1.161 81 F CA -3.477 54.588 58.000 0.109 0.000 1.198 81 F CB 1.318 40.437 39.000 0.198 0.000 1.424 81 F HN -0.025 nan 8.300 nan 0.000 0.517 82 P HA -0.105 nan 4.420 nan 0.000 0.216 82 P C 1.833 179.171 177.300 0.064 0.000 1.153 82 P CA 1.864 65.097 63.100 0.222 0.000 0.858 82 P CB 0.159 31.947 31.700 0.146 0.000 0.789 83 G N -0.657 108.169 108.800 0.043 0.000 2.475 83 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 83 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 83 G C 1.243 175.855 174.900 -0.480 0.000 1.125 83 G CA 0.766 45.751 45.100 -0.192 0.000 0.755 83 G HN 0.182 nan 8.290 nan 0.000 0.565 84 M N 1.597 120.753 119.600 -0.741 0.000 2.530 84 M HA 0.195 4.675 4.480 0.000 0.000 0.231 84 M C 2.348 178.206 176.300 -0.736 0.000 1.180 84 M CA -0.090 54.779 55.300 -0.718 0.000 0.985 84 M CB -0.099 31.960 32.600 -0.901 0.000 1.623 84 M HN 0.221 nan 8.290 nan 0.000 0.475 85 G N 0.090 108.461 108.800 -0.714 0.000 2.448 85 G HA2 -0.127 3.833 3.960 0.000 0.000 0.219 85 G HA3 -0.127 3.833 3.960 0.000 0.000 0.219 85 G C 0.859 175.347 174.900 -0.686 0.000 1.127 85 G CA 0.393 44.871 45.100 -1.037 0.000 0.766 85 G HN 0.510 nan 8.290 nan 0.000 0.552 86 S N 0.057 115.503 115.700 -0.423 0.000 2.481 86 S HA 0.147 4.617 4.470 0.000 0.000 0.276 86 S C 1.209 175.662 174.600 -0.244 0.000 1.247 86 S CA 0.017 58.060 58.200 -0.261 0.000 1.053 86 S CB 1.402 64.495 63.200 -0.180 0.000 0.925 86 S HN 0.472 nan 8.310 nan 0.000 0.491 87 E N 3.386 123.488 120.200 -0.162 0.000 2.110 87 E HA -0.197 4.153 4.350 0.000 0.000 0.193 87 E C 1.611 178.178 176.600 -0.055 0.000 0.988 87 E CA 1.373 57.718 56.400 -0.091 0.000 0.804 87 E CB -0.097 29.591 29.700 -0.021 0.000 0.745 87 E HN 0.920 nan 8.360 nan 0.000 0.458 88 E N 0.273 120.439 120.200 -0.056 0.000 2.049 88 E HA -0.228 4.123 4.350 0.000 0.000 0.198 88 E C 2.248 178.824 176.600 -0.040 0.000 1.007 88 E CA 1.346 57.723 56.400 -0.038 0.000 0.809 88 E CB -0.086 29.589 29.700 -0.043 0.000 0.749 88 E HN 0.357 nan 8.360 nan 0.000 0.450 89 L N 0.147 121.319 121.223 -0.086 0.000 2.083 89 L HA -0.183 4.157 4.340 0.000 0.000 0.209 89 L C 2.645 179.469 176.870 -0.077 0.000 1.083 89 L CA 1.071 55.847 54.840 -0.107 0.000 0.752 89 L CB -0.375 41.572 42.059 -0.185 0.000 0.899 89 L HN 0.118 nan 8.230 nan 0.000 0.433 90 R N -0.213 120.249 120.500 -0.064 0.000 2.081 90 R HA -0.150 4.190 4.340 0.000 0.000 0.235 90 R C 2.287 178.722 176.300 0.224 0.000 1.131 90 R CA 1.077 57.214 56.100 0.061 0.000 0.960 90 R CB -0.370 29.974 30.300 0.073 0.000 0.856 90 R HN 0.341 nan 8.270 nan 0.000 0.436 91 L N 0.510 121.833 121.223 0.166 0.000 1.970 91 L HA -0.211 4.130 4.340 0.000 0.000 0.212 91 L C 2.536 179.560 176.870 0.257 0.000 1.071 91 L CA 1.566 56.532 54.840 0.210 0.000 0.751 91 L CB -0.594 41.502 42.059 0.063 0.000 0.889 91 L HN 0.233 nan 8.230 nan 0.000 0.432 92 A N -0.109 122.795 122.820 0.140 0.000 1.940 92 A HA -0.333 3.987 4.320 0.000 0.000 0.221 92 A C 2.343 180.069 177.584 0.237 0.000 1.190 92 A CA 2.439 54.558 52.037 0.137 0.000 0.647 92 A CB -1.101 17.922 19.000 0.039 0.000 0.821 92 A HN 0.682 nan 8.150 nan 0.000 0.457 93 S N -1.654 114.145 115.700 0.164 0.000 2.528 93 S HA -0.066 4.404 4.470 0.000 0.000 0.244 93 S C 1.096 175.737 174.600 0.069 0.000 0.982 93 S CA 1.196 59.471 58.200 0.126 0.000 0.953 93 S CB -0.707 62.471 63.200 -0.037 0.000 0.754 93 S HN 0.412 nan 8.310 nan 0.000 0.529 94 F N 1.348 121.417 119.950 0.199 0.000 2.693 94 F HA 0.257 4.784 4.527 0.000 0.000 0.303 94 F C 1.630 177.505 175.800 0.126 0.000 1.097 94 F CA -1.092 56.962 58.000 0.090 0.000 1.330 94 F CB -0.581 38.315 39.000 -0.173 0.000 1.067 94 F HN 0.340 nan 8.300 nan 0.000 0.565 95 Y N -0.486 119.956 120.300 0.236 0.000 2.228 95 Y HA -0.258 4.292 4.550 0.000 0.000 0.285 95 Y C 1.327 177.342 175.900 0.191 0.000 1.178 95 Y CA 1.657 59.860 58.100 0.172 0.000 1.202 95 Y CB -0.776 37.747 38.460 0.106 0.000 0.974 95 Y HN 0.020 nan 8.280 nan 0.000 0.527 96 D N -0.418 119.617 120.400 -0.608 0.000 2.593 96 D HA -0.020 4.620 4.640 0.000 0.000 0.241 96 D C -0.630 175.671 176.300 0.001 0.000 1.257 96 D CA -0.567 53.183 54.000 -0.417 0.000 0.828 96 D CB -0.588 39.707 40.800 -0.842 0.000 1.049 96 D HN 0.501 nan 8.370 nan 0.000 0.490 97 W N 2.460 123.698 121.300 -0.103 0.000 2.308 97 W HA 0.210 4.870 4.660 0.000 0.000 0.324 97 W C -2.162 174.307 176.519 -0.083 0.000 1.387 97 W CA -1.516 55.742 57.345 -0.145 0.000 1.250 97 W CB 0.554 29.995 29.460 -0.031 0.000 1.257 97 W HN 0.001 nan 8.180 nan 0.000 0.554 98 P HA -0.144 nan 4.420 nan 0.000 0.264 98 P C 0.442 177.531 177.300 -0.351 0.000 1.179 98 P CA 0.742 63.594 63.100 -0.413 0.000 0.763 98 P CB 0.583 31.966 31.700 -0.528 0.000 0.806 99 L N 1.424 122.541 121.223 -0.176 0.000 2.592 99 L HA 0.031 4.371 4.340 0.000 0.000 0.227 99 L C 1.626 178.435 176.870 -0.101 0.000 1.127 99 L CA 0.635 55.414 54.840 -0.101 0.000 0.884 99 L CB -0.802 41.229 42.059 -0.046 0.000 1.065 99 L HN 0.430 nan 8.230 nan 0.000 0.457 100 T N -3.167 111.301 114.554 -0.145 0.000 3.086 100 T HA 0.352 4.702 4.350 0.000 0.000 0.250 100 T C 0.771 175.387 174.700 -0.140 0.000 1.074 100 T CA 0.025 62.056 62.100 -0.116 0.000 0.988 100 T CB 0.131 68.938 68.868 -0.102 0.000 0.988 100 T HN 0.164 nan 8.240 nan 0.000 0.530 101 A N 1.510 124.188 122.820 -0.237 0.000 2.276 101 A HA 0.532 4.852 4.320 0.000 0.000 0.300 101 A C 0.488 178.068 177.584 -0.007 0.000 1.235 101 A CA -0.707 51.184 52.037 -0.243 0.000 0.867 101 A CB 0.369 18.882 19.000 -0.812 0.000 1.137 101 A HN 0.369 nan 8.150 nan 0.000 0.527 102 E N 1.287 121.533 120.200 0.077 0.000 2.437 102 E HA 0.208 4.558 4.350 0.000 0.000 0.189 102 E C -0.618 176.061 176.600 0.131 0.000 1.054 102 E CA 0.252 56.710 56.400 0.097 0.000 0.874 102 E CB 0.571 30.321 29.700 0.083 0.000 1.011 102 E HN 0.371 nan 8.360 nan 0.000 0.474 103 V N 2.247 122.272 119.914 0.185 0.000 2.483 103 V HA 0.290 4.410 4.120 0.000 0.000 0.297 103 V C -2.392 173.698 176.094 -0.007 0.000 1.027 103 V CA -2.472 59.873 62.300 0.075 0.000 0.855 103 V CB 1.845 33.672 31.823 0.008 0.000 0.995 103 V HN -0.020 nan 8.190 nan 0.000 0.424 104 P HA 0.178 nan 4.420 nan 0.000 0.268 104 P C -2.129 174.849 177.300 -0.536 0.000 1.204 104 P CA -1.094 61.882 63.100 -0.207 0.000 0.768 104 P CB 0.295 31.908 31.700 -0.144 0.000 0.842 105 P HA -0.213 nan 4.420 nan 0.000 0.216 105 P C 1.012 177.763 177.300 -0.914 0.000 1.150 105 P CA 1.574 63.886 63.100 -1.313 0.000 0.843 105 P CB -0.023 31.148 31.700 -0.881 0.000 0.787 106 E N -0.898 119.016 120.200 -0.477 0.000 2.110 106 E HA -0.159 4.191 4.350 0.000 0.000 0.193 106 E C 1.858 178.294 176.600 -0.272 0.000 0.988 106 E CA 0.809 57.036 56.400 -0.288 0.000 0.804 106 E CB -1.209 28.397 29.700 -0.156 0.000 0.745 106 E HN 0.130 nan 8.360 nan 0.000 0.458 107 L N 0.038 121.075 121.223 -0.309 0.000 2.027 107 L HA -0.103 4.237 4.340 0.000 0.000 0.206 107 L C 2.067 178.734 176.870 -0.339 0.000 1.074 107 L CA 1.486 56.174 54.840 -0.252 0.000 0.745 107 L CB -0.454 41.474 42.059 -0.219 0.000 0.898 107 L HN 0.155 nan 8.230 nan 0.000 0.433 108 L N -1.400 119.505 121.223 -0.531 0.000 2.056 108 L HA -0.176 4.164 4.340 0.000 0.000 0.207 108 L C 2.578 179.344 176.870 -0.173 0.000 1.078 108 L CA 1.259 55.821 54.840 -0.464 0.000 0.749 108 L CB -0.747 40.766 42.059 -0.910 0.000 0.901 108 L HN 0.271 nan 8.230 nan 0.000 0.433 109 A N -0.227 122.431 122.820 -0.270 0.000 1.930 109 A HA -0.121 4.199 4.320 0.000 0.000 0.217 109 A C 2.521 180.079 177.584 -0.043 0.000 1.175 109 A CA 1.509 53.524 52.037 -0.036 0.000 0.627 109 A CB -0.716 18.271 19.000 -0.021 0.000 0.815 109 A HN 0.383 nan 8.150 nan 0.000 0.443 110 A N -0.082 122.688 122.820 -0.084 0.000 1.908 110 A HA 0.155 4.475 4.320 0.000 0.000 0.218 110 A C 2.242 179.772 177.584 -0.091 0.000 1.181 110 A CA 1.882 53.931 52.037 0.019 0.000 0.627 110 A CB -0.817 18.225 19.000 0.071 0.000 0.818 110 A HN 1.137 nan 8.150 nan 0.000 0.445 111 A N -1.941 120.555 122.820 -0.539 0.000 2.276 111 A HA 0.426 4.746 4.320 0.000 0.000 0.212 111 A C 1.654 179.001 177.584 -0.394 0.000 1.230 111 A CA 1.139 52.465 52.037 -1.186 0.000 0.844 111 A CB -1.007 17.367 19.000 -1.043 0.000 0.860 111 A HN 1.905 nan 8.150 nan 0.000 0.486 112 G N -2.073 106.630 108.800 -0.161 0.000 2.176 112 G HA2 -0.216 3.744 3.960 0.000 0.000 0.232 112 G HA3 -0.216 3.744 3.960 0.000 0.000 0.232 112 G C -0.101 174.680 174.900 -0.197 0.000 0.986 112 G CA -0.013 44.937 45.100 -0.251 0.000 0.643 112 G HN 0.319 nan 8.290 nan 0.000 0.522 113 F N 1.124 121.107 119.950 0.055 0.000 2.385 113 F HA 0.721 5.248 4.527 0.000 0.000 0.336 113 F C 0.661 176.535 175.800 0.123 0.000 1.100 113 F CA -1.307 56.688 58.000 -0.010 0.000 1.116 113 F CB 0.816 39.770 39.000 -0.077 0.000 1.166 113 F HN 0.193 nan 8.300 nan 0.000 0.511 114 F N -0.487 119.593 119.950 0.216 0.000 2.556 114 F HA 0.501 5.028 4.527 0.000 0.000 0.327 114 F C -0.405 175.280 175.800 -0.192 0.000 1.059 114 F CA -1.324 56.648 58.000 -0.046 0.000 0.953 114 F CB 0.692 39.657 39.000 -0.058 0.000 1.227 114 F HN 0.525 nan 8.300 nan 0.000 0.478 115 H N 0.849 119.564 119.070 -0.592 0.000 2.610 115 H HA 0.168 4.725 4.556 0.000 0.000 0.336 115 H C 0.738 176.111 175.328 0.076 0.000 1.087 115 H CA 0.259 56.061 56.048 -0.409 0.000 1.405 115 H CB 1.724 31.061 29.762 -0.709 0.000 1.460 115 H HN 0.972 nan 8.280 nan 0.000 0.538 116 T N 0.691 115.259 114.554 0.025 0.000 3.067 116 T HA 0.181 4.531 4.350 0.000 0.000 0.257 116 T C 1.422 176.068 174.700 -0.091 0.000 1.105 116 T CA 0.611 62.774 62.100 0.105 0.000 1.104 116 T CB 0.382 69.352 68.868 0.170 0.000 0.925 116 T HN 0.855 nan 8.240 nan 0.000 0.498 117 G N 0.960 109.367 108.800 -0.654 0.000 2.352 117 G HA2 -0.146 3.814 3.960 0.000 0.000 0.204 117 G HA3 -0.146 3.814 3.960 0.000 0.000 0.204 117 G C -0.008 174.566 174.900 -0.543 0.000 1.004 117 G CA -0.242 44.461 45.100 -0.662 0.000 0.648 117 G HN 0.713 nan 8.290 nan 0.000 0.491 118 H N 1.606 120.571 119.070 -0.176 0.000 2.519 118 H HA 0.525 5.081 4.556 0.000 0.000 0.316 118 H C 1.069 176.445 175.328 0.080 0.000 1.065 118 H CA 0.002 56.034 56.048 -0.026 0.000 1.264 118 H CB 1.329 31.083 29.762 -0.014 0.000 1.413 118 H HN 0.390 nan 8.280 nan 0.000 0.465 119 Q N 1.304 121.193 119.800 0.148 0.000 1.795 119 Q HA -0.288 4.052 4.340 0.000 0.000 0.404 119 Q C 0.575 176.628 176.000 0.088 0.000 0.847 119 Q CA 2.080 57.927 55.803 0.072 0.000 0.799 119 Q CB -0.733 28.032 28.738 0.046 0.000 3.822 119 Q HN 0.937 nan 8.270 nan 0.000 0.742 120 D N 0.037 120.439 120.400 0.003 0.000 2.525 120 D HA 0.182 4.822 4.640 0.000 0.000 0.229 120 D C -0.700 175.872 176.300 0.452 0.000 1.202 120 D CA -0.118 53.825 54.000 -0.095 0.000 0.828 120 D CB -0.030 40.604 40.800 -0.277 0.000 1.008 120 D HN 0.252 nan 8.370 nan 0.000 0.493 121 K N 0.464 121.111 120.400 0.411 0.000 2.368 121 K HA 0.336 4.657 4.320 0.000 0.000 0.282 121 K C 0.120 176.963 176.600 0.406 0.000 1.035 121 K CA -0.361 56.129 56.287 0.338 0.000 0.973 121 K CB 1.611 34.220 32.500 0.181 0.000 0.957 121 K HN 0.111 nan 8.250 nan 0.000 0.474 122 V N 0.208 120.275 119.914 0.256 0.000 3.001 122 V HA 0.653 4.773 4.120 0.000 0.000 0.314 122 V C -0.621 175.372 176.094 -0.169 0.000 1.099 122 V CA -1.164 61.161 62.300 0.042 0.000 0.989 122 V CB 2.109 33.943 31.823 0.019 0.000 1.040 122 V HN 0.688 nan 8.190 nan 0.000 0.434 123 R N 0.896 121.094 120.500 -0.503 0.000 2.673 123 R HA 0.557 4.897 4.340 0.000 0.000 0.281 123 R C -1.213 174.782 176.300 -0.508 0.000 0.991 123 R CA -0.445 55.284 56.100 -0.619 0.000 0.896 123 R CB 1.979 31.673 30.300 -1.011 0.000 1.201 123 R HN 1.019 nan 8.270 nan 0.000 0.457 124 C N 4.348 123.524 119.300 -0.208 0.000 2.585 124 C HA 0.139 4.599 4.460 0.000 0.000 0.406 124 C C 2.120 177.149 174.990 0.064 0.000 1.312 124 C CA -0.535 58.360 59.018 -0.205 0.000 1.924 124 C CB -1.126 26.419 27.740 -0.324 0.000 2.578 124 C HN 0.904 nan 8.230 nan 0.000 0.580 125 F N 4.644 124.697 119.950 0.172 0.000 2.202 125 F HA -0.005 4.522 4.527 0.000 0.000 0.301 125 F C 1.384 177.347 175.800 0.272 0.000 1.082 125 F CA 1.433 59.651 58.000 0.364 0.000 1.313 125 F CB -0.901 38.170 39.000 0.119 0.000 1.024 125 F HN 0.590 nan 8.300 nan 0.000 0.495 126 F N 1.537 120.859 119.950 -1.047 0.000 2.148 126 F HA -0.025 4.502 4.527 0.000 0.000 0.285 126 F C 2.625 178.302 175.800 -0.205 0.000 1.092 126 F CA 1.535 59.064 58.000 -0.786 0.000 1.218 126 F CB -0.785 37.665 39.000 -0.917 0.000 1.059 126 F HN 0.217 nan 8.300 nan 0.000 0.490 127 C N -1.900 117.498 119.300 0.163 0.000 2.696 127 C HA 0.187 4.648 4.460 0.000 0.000 0.264 127 C C 1.323 176.359 174.990 0.075 0.000 1.288 127 C CA -0.086 59.028 59.018 0.161 0.000 1.717 127 C CB -1.797 26.076 27.740 0.221 0.000 1.893 127 C HN 0.683 nan 8.230 nan 0.000 0.577 128 Y N 1.286 121.512 120.300 -0.124 0.000 4.798 128 Y HA -0.168 4.382 4.550 0.000 0.000 0.237 128 Y C 1.026 176.763 175.900 -0.271 0.000 1.017 128 Y CA 0.537 58.568 58.100 -0.115 0.000 2.010 128 Y CB -1.510 36.923 38.460 -0.044 0.000 1.582 128 Y HN 0.620 nan 8.280 nan 0.000 0.621 129 G N 1.034 109.475 108.800 -0.598 0.000 2.305 129 G HA2 0.415 4.375 3.960 0.000 0.000 0.243 129 G HA3 0.415 4.375 3.960 0.000 0.000 0.243 129 G C 0.609 175.131 174.900 -0.629 0.000 1.288 129 G CA 0.223 44.539 45.100 -1.306 0.000 0.901 129 G HN 0.902 nan 8.290 nan 0.000 0.516 130 G N 0.809 109.464 108.800 -0.242 0.000 2.417 130 G HA2 0.597 4.557 3.960 0.000 0.000 0.320 130 G HA3 0.597 4.557 3.960 0.000 0.000 0.320 130 G C -0.565 174.333 174.900 -0.003 0.000 1.204 130 G CA -0.592 44.437 45.100 -0.118 0.000 0.923 130 G HN 0.620 nan 8.290 nan 0.000 0.466 131 L N 1.178 122.378 121.223 -0.038 0.000 2.371 131 L HA 0.734 5.074 4.340 0.000 0.000 0.262 131 L C -0.014 176.807 176.870 -0.082 0.000 1.006 131 L CA -0.892 53.837 54.840 -0.184 0.000 0.818 131 L CB 2.587 44.462 42.059 -0.307 0.000 1.354 131 L HN 0.795 nan 8.230 nan 0.000 0.415 132 Q N -0.779 118.831 119.800 -0.317 0.000 2.814 132 Q HA 0.461 4.801 4.340 0.000 0.000 0.322 132 Q C -0.877 174.898 176.000 -0.375 0.000 0.861 132 Q CA -0.716 54.995 55.803 -0.153 0.000 0.773 132 Q CB 1.840 30.558 28.738 -0.034 0.000 1.423 132 Q HN 0.475 nan 8.270 nan 0.000 0.495 133 S N -0.935 114.686 115.700 -0.132 0.000 3.706 133 S HA -0.160 4.310 4.470 0.000 0.000 0.363 133 S C -0.954 173.572 174.600 -0.124 0.000 0.999 133 S CA 0.852 58.984 58.200 -0.114 0.000 1.143 133 S CB -1.890 61.225 63.200 -0.141 0.000 0.902 133 S HN 0.451 nan 8.310 nan 0.000 0.476 134 W N 1.734 123.039 121.300 0.009 0.000 2.216 134 W HA 0.526 5.186 4.660 0.000 0.000 0.326 134 W C 0.847 177.383 176.519 0.029 0.000 1.319 134 W CA -0.185 57.187 57.345 0.045 0.000 1.213 134 W CB 0.457 30.000 29.460 0.138 0.000 1.171 134 W HN 0.150 nan 8.180 nan 0.000 0.557 135 K N 1.499 122.049 120.400 0.249 0.000 2.340 135 K HA 0.403 4.723 4.320 0.000 0.000 0.244 135 K C -0.249 176.452 176.600 0.169 0.000 0.973 135 K CA -1.435 54.945 56.287 0.154 0.000 0.828 135 K CB 1.598 34.148 32.500 0.084 0.000 1.226 135 K HN 0.275 nan 8.250 nan 0.000 0.437 136 R N 0.560 121.130 120.500 0.116 0.000 2.486 136 R HA -0.036 4.304 4.340 0.000 0.000 0.303 136 R C 0.394 176.757 176.300 0.105 0.000 0.958 136 R CA 1.816 57.976 56.100 0.100 0.000 1.077 136 R CB -0.388 29.954 30.300 0.069 0.000 0.921 136 R HN 0.919 nan 8.270 nan 0.000 0.406 137 G N 3.247 112.115 108.800 0.114 0.000 2.157 137 G HA2 -0.222 3.739 3.960 0.000 0.000 0.248 137 G HA3 -0.222 3.739 3.960 0.000 0.000 0.248 137 G C -0.409 174.578 174.900 0.146 0.000 0.979 137 G CA 0.112 45.280 45.100 0.114 0.000 0.650 137 G HN 0.670 nan 8.290 nan 0.000 0.529 138 D N 1.010 121.526 120.400 0.194 0.000 2.389 138 D HA 0.391 5.031 4.640 0.000 0.000 0.247 138 D C -0.208 176.256 176.300 0.272 0.000 1.128 138 D CA 0.181 54.334 54.000 0.255 0.000 0.884 138 D CB 1.183 42.222 40.800 0.399 0.000 1.194 138 D HN 0.189 nan 8.370 nan 0.000 0.441 139 D N 2.672 123.235 120.400 0.271 0.000 2.412 139 D HA 0.177 4.817 4.640 0.000 0.000 0.224 139 D C -1.851 174.672 176.300 0.372 0.000 1.093 139 D CA -2.253 51.916 54.000 0.282 0.000 0.850 139 D CB 1.749 42.717 40.800 0.281 0.000 1.046 139 D HN -0.090 nan 8.370 nan 0.000 0.507 140 P HA -0.145 nan 4.420 nan 0.000 0.216 140 P C 1.144 178.742 177.300 0.497 0.000 1.154 140 P CA 1.365 64.684 63.100 0.364 0.000 0.865 140 P CB 0.075 31.779 31.700 0.006 0.000 0.789 141 W N -0.546 121.015 121.300 0.436 0.000 2.333 141 W HA -0.173 4.488 4.660 0.000 0.000 0.316 141 W C 2.568 179.399 176.519 0.520 0.000 1.215 141 W CA 1.530 59.128 57.345 0.421 0.000 1.278 141 W CB -1.609 27.966 29.460 0.192 0.000 1.154 141 W HN -0.100 nan 8.180 nan 0.000 0.486 142 T N 0.144 115.104 114.554 0.677 0.000 2.746 142 T HA -0.198 4.152 4.350 0.000 0.000 0.267 142 T C 1.481 176.324 174.700 0.239 0.000 1.039 142 T CA 1.568 63.915 62.100 0.411 0.000 1.142 142 T CB -0.311 68.704 68.868 0.246 0.000 0.866 142 T HN 0.067 nan 8.240 nan 0.000 0.444 143 E N 0.523 120.919 120.200 0.328 0.000 2.072 143 E HA -0.124 4.226 4.350 0.000 0.000 0.191 143 E C 1.964 178.837 176.600 0.455 0.000 0.985 143 E CA 1.092 57.668 56.400 0.293 0.000 0.801 143 E CB -0.498 29.406 29.700 0.341 0.000 0.750 143 E HN 0.682 nan 8.360 nan 0.000 0.452 144 H N 0.197 119.628 119.070 0.602 0.000 2.352 144 H HA -0.114 4.443 4.556 0.000 0.000 0.299 144 H C 1.932 177.532 175.328 0.452 0.000 1.097 144 H CA 1.523 58.003 56.048 0.720 0.000 1.311 144 H CB 0.228 30.400 29.762 0.684 0.000 1.377 144 H HN 0.199 nan 8.280 nan 0.000 0.504 145 A N 0.427 123.530 122.820 0.472 0.000 1.970 145 A HA -0.103 4.217 4.320 0.000 0.000 0.216 145 A C 2.193 179.759 177.584 -0.030 0.000 1.170 145 A CA 1.203 53.367 52.037 0.212 0.000 0.645 145 A CB -0.306 18.740 19.000 0.076 0.000 0.816 145 A HN 0.383 nan 8.150 nan 0.000 0.447 146 K N -1.450 118.832 120.400 -0.196 0.000 2.057 146 K HA -0.171 4.149 4.320 0.000 0.000 0.206 146 K C 1.607 177.829 176.600 -0.629 0.000 1.050 146 K CA 1.728 57.691 56.287 -0.540 0.000 0.935 146 K CB -0.204 31.787 32.500 -0.849 0.000 0.715 146 K HN 0.701 nan 8.250 nan 0.000 0.439 147 W N -1.028 120.054 121.300 -0.364 0.000 2.735 147 W HA 0.171 4.832 4.660 0.000 0.000 0.264 147 W C 0.112 176.177 176.519 -0.756 0.000 1.233 147 W CA -0.641 56.257 57.345 -0.746 0.000 1.408 147 W CB 0.533 29.181 29.460 -1.353 0.000 1.038 147 W HN -0.119 nan 8.180 nan 0.000 0.603 148 F N 0.821 121.008 119.950 0.394 0.000 2.597 148 F HA 0.351 4.878 4.527 0.000 0.000 0.336 148 F C -1.777 174.194 175.800 0.284 0.000 1.432 148 F CA -3.046 55.164 58.000 0.351 0.000 1.120 148 F CB -0.326 38.928 39.000 0.424 0.000 1.253 148 F HN -0.270 nan 8.300 nan 0.000 0.546 149 P HA -0.142 nan 4.420 nan 0.000 0.219 149 P C 1.118 178.528 177.300 0.184 0.000 1.146 149 P CA 1.346 64.556 63.100 0.184 0.000 0.808 149 P CB 0.160 31.919 31.700 0.099 0.000 0.779 150 S N -2.247 113.579 115.700 0.211 0.000 2.583 150 S HA 0.107 4.577 4.470 0.000 0.000 0.239 150 S C 0.602 175.310 174.600 0.180 0.000 0.966 150 S CA -0.709 57.591 58.200 0.166 0.000 0.973 150 S CB -1.600 61.687 63.200 0.145 0.000 0.794 150 S HN 0.140 nan 8.310 nan 0.000 0.463 151 C N 2.358 121.793 119.300 0.226 0.000 2.651 151 C HA 0.249 4.710 4.460 0.000 0.000 0.410 151 C C 1.778 176.756 174.990 -0.020 0.000 1.372 151 C CA 0.046 59.184 59.018 0.200 0.000 1.707 151 C CB -0.684 27.243 27.740 0.312 0.000 2.501 151 C HN 0.756 nan 8.230 nan 0.000 0.598 152 Q N 3.074 122.738 119.800 -0.227 0.000 2.172 152 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 152 Q C 1.530 177.223 176.000 -0.513 0.000 0.964 152 Q CA 1.608 57.158 55.803 -0.422 0.000 0.855 152 Q CB -0.080 28.375 28.738 -0.472 0.000 0.918 152 Q HN 0.976 nan 8.270 nan 0.000 0.444 153 F N 0.887 120.330 119.950 -0.846 0.000 2.075 153 F HA -0.239 4.289 4.527 0.000 0.000 0.297 153 F C 1.837 177.526 175.800 -0.185 0.000 1.113 153 F CA 1.079 58.823 58.000 -0.427 0.000 1.218 153 F CB -0.400 38.410 39.000 -0.316 0.000 0.984 153 F HN 0.088 nan 8.300 nan 0.000 0.472 154 L N 0.724 121.821 121.223 -0.210 0.000 1.990 154 L HA -0.243 4.097 4.340 0.000 0.000 0.213 154 L C 2.170 178.918 176.870 -0.202 0.000 1.072 154 L CA 2.035 56.748 54.840 -0.211 0.000 0.755 154 L CB -1.111 40.849 42.059 -0.166 0.000 0.889 154 L HN 0.309 nan 8.230 nan 0.000 0.432 155 L N -1.063 120.074 121.223 -0.143 0.000 2.046 155 L HA -0.186 4.155 4.340 0.000 0.000 0.208 155 L C 2.847 179.614 176.870 -0.172 0.000 1.077 155 L CA 1.203 55.977 54.840 -0.109 0.000 0.747 155 L CB -0.609 41.416 42.059 -0.057 0.000 0.896 155 L HN 0.257 nan 8.230 nan 0.000 0.432 156 R N -0.295 120.073 120.500 -0.221 0.000 2.091 156 R HA -0.143 4.197 4.340 0.000 0.000 0.238 156 R C 2.440 178.572 176.300 -0.279 0.000 1.136 156 R CA 1.908 57.879 56.100 -0.214 0.000 0.959 156 R CB -0.313 29.870 30.300 -0.196 0.000 0.856 156 R HN 0.350 nan 8.270 nan 0.000 0.437 157 S N 0.359 115.799 115.700 -0.433 0.000 2.345 157 S HA -0.026 4.444 4.470 0.000 0.000 0.219 157 S C 1.652 175.929 174.600 -0.538 0.000 1.031 157 S CA 0.998 58.880 58.200 -0.531 0.000 0.984 157 S CB 0.105 62.837 63.200 -0.780 0.000 0.874 157 S HN 0.192 nan 8.310 nan 0.000 0.451 158 K N 0.300 120.384 120.400 -0.528 0.000 2.367 158 K HA 0.347 4.668 4.320 0.000 0.000 0.195 158 K C 0.911 177.362 176.600 -0.247 0.000 1.060 158 K CA 0.560 56.516 56.287 -0.551 0.000 1.022 158 K CB 0.353 32.385 32.500 -0.779 0.000 0.894 158 K HN 0.416 nan 8.250 nan 0.000 0.540 159 G N 1.547 110.262 108.800 -0.141 0.000 2.712 159 G HA2 -0.254 3.706 3.960 0.000 0.000 0.686 159 G HA3 -0.254 3.706 3.960 0.000 0.000 0.686 159 G C 0.261 175.187 174.900 0.044 0.000 1.321 159 G CA -0.041 45.029 45.100 -0.050 0.000 0.813 159 G HN 0.150 nan 8.290 nan 0.000 0.599 160 R N 0.019 120.534 120.500 0.025 0.000 2.083 160 R HA -0.074 4.266 4.340 0.000 0.000 0.237 160 R C 2.229 178.576 176.300 0.079 0.000 1.137 160 R CA 2.476 58.602 56.100 0.043 0.000 0.951 160 R CB -0.273 30.029 30.300 0.002 0.000 0.851 160 R HN 0.639 nan 8.270 nan 0.000 0.434 161 D N -0.465 119.975 120.400 0.068 0.000 2.144 161 D HA -0.192 4.449 4.640 0.000 0.000 0.199 161 D C 1.478 177.867 176.300 0.147 0.000 0.984 161 D CA 1.018 55.073 54.000 0.090 0.000 0.834 161 D CB -0.304 40.531 40.800 0.059 0.000 0.955 161 D HN 0.186 nan 8.370 nan 0.000 0.465 162 F N 1.384 121.336 119.950 0.004 0.000 2.075 162 F HA -0.207 4.320 4.527 0.000 0.000 0.297 162 F C 2.168 177.986 175.800 0.031 0.000 1.113 162 F CA 1.090 59.090 58.000 0.000 0.000 1.218 162 F CB -0.415 38.552 39.000 -0.054 0.000 0.984 162 F HN -0.199 nan 8.300 nan 0.000 0.472 163 V N 0.720 120.649 119.914 0.025 0.000 2.287 163 V HA -0.359 3.761 4.120 0.000 0.000 0.248 163 V C 2.603 178.646 176.094 -0.085 0.000 1.053 163 V CA 2.388 64.647 62.300 -0.069 0.000 1.027 163 V CB -1.135 30.740 31.823 0.087 0.000 0.646 163 V HN 0.550 nan 8.190 nan 0.000 0.447 164 H N -0.207 118.813 119.070 -0.084 0.000 2.319 164 H HA -0.194 4.362 4.556 0.000 0.000 0.299 164 H C 2.651 177.917 175.328 -0.104 0.000 1.092 164 H CA 2.101 58.106 56.048 -0.071 0.000 1.302 164 H CB -0.001 29.739 29.762 -0.037 0.000 1.373 164 H HN 0.464 nan 8.280 nan 0.000 0.497 165 S N -0.379 115.254 115.700 -0.111 0.000 2.368 165 S HA -0.107 4.363 4.470 0.000 0.000 0.225 165 S C 2.382 176.849 174.600 -0.221 0.000 1.030 165 S CA 1.419 59.522 58.200 -0.162 0.000 0.999 165 S CB -0.531 62.618 63.200 -0.084 0.000 0.844 165 S HN 0.271 nan 8.310 nan 0.000 0.459 166 V N 2.074 121.794 119.914 -0.324 0.000 2.307 166 V HA -0.127 3.993 4.120 0.000 0.000 0.245 166 V C 2.889 178.894 176.094 -0.147 0.000 1.045 166 V CA 1.751 63.902 62.300 -0.248 0.000 1.024 166 V CB -0.763 30.778 31.823 -0.469 0.000 0.651 166 V HN 0.466 nan 8.190 nan 0.000 0.449 167 Q N 0.211 119.883 119.800 -0.212 0.000 2.112 167 Q HA -0.253 4.087 4.340 0.000 0.000 0.206 167 Q C 2.330 178.216 176.000 -0.191 0.000 0.987 167 Q CA 2.288 57.976 55.803 -0.190 0.000 0.858 167 Q CB -0.377 28.259 28.738 -0.170 0.000 0.905 167 Q HN 0.913 nan 8.270 nan 0.000 0.420 168 E N -0.166 119.879 120.200 -0.258 0.000 2.112 168 E HA -0.106 4.244 4.350 0.000 0.000 0.190 168 E C 1.514 178.008 176.600 -0.178 0.000 0.979 168 E CA 1.574 57.832 56.400 -0.237 0.000 0.814 168 E CB -0.160 29.348 29.700 -0.319 0.000 0.762 168 E HN 0.297 nan 8.360 nan 0.000 0.460 169 T N -2.300 112.149 114.554 -0.174 0.000 3.129 169 T HA 0.045 4.395 4.350 0.000 0.000 0.251 169 T C 0.044 174.493 174.700 -0.420 0.000 1.117 169 T CA 0.081 62.033 62.100 -0.247 0.000 1.034 169 T CB -0.274 68.448 68.868 -0.243 0.000 0.968 169 T HN 0.214 nan 8.240 nan 0.000 0.526 170 H N 0.687 119.648 119.070 -0.182 0.000 2.535 170 H HA 0.690 5.246 4.556 0.000 0.000 0.232 170 H C -0.159 175.037 175.328 -0.219 0.000 1.405 170 H CA -0.106 55.820 56.048 -0.204 0.000 1.224 170 H CB 0.358 29.963 29.762 -0.260 0.000 1.763 170 H HN 0.347 nan 8.280 nan 0.000 0.529 171 S N 0.000 115.636 115.700 -0.107 0.000 2.498 171 S HA 0.000 4.470 4.470 0.000 0.000 0.327 171 S CA 0.000 58.139 58.200 -0.101 0.000 1.107 171 S CB 0.000 63.132 63.200 -0.113 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517