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 1oxq_1_B 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 0.000 177.597 177.584 0.021 0.000 1.274 71 A CA 0.000 52.050 52.037 0.022 0.000 0.836 71 A CB 0.000 19.013 19.000 0.022 0.000 0.831 72 G N 1.037 109.852 108.800 0.024 0.000 2.621 72 G HA2 0.616 4.576 3.960 0.001 0.000 0.209 72 G HA3 0.616 4.576 3.960 0.001 0.000 0.209 72 G C 0.890 175.806 174.900 0.026 0.000 1.379 72 G CA 0.871 45.985 45.100 0.023 0.000 0.766 72 G HN 1.931 nan 8.290 nan 0.000 0.599 73 A N 0.024 122.861 122.820 0.030 0.000 2.425 73 A HA 0.581 4.901 4.320 0.001 0.000 0.242 73 A C -0.028 177.579 177.584 0.039 0.000 1.077 73 A CA 0.550 52.607 52.037 0.033 0.000 0.781 73 A CB 0.189 19.210 19.000 0.035 0.000 1.020 73 A HN 0.270 nan 8.150 nan 0.000 0.494 74 T N 2.005 116.584 114.554 0.041 0.000 2.841 74 T HA 0.412 4.762 4.350 0.001 0.000 0.283 74 T C -0.299 174.437 174.700 0.059 0.000 1.000 74 T CA -0.433 61.696 62.100 0.048 0.000 0.977 74 T CB 0.732 69.626 68.868 0.043 0.000 0.979 74 T HN 0.480 nan 8.240 nan 0.000 0.446 75 L N 3.646 124.913 121.223 0.073 0.000 2.667 75 L HA 0.095 4.436 4.340 0.001 0.000 0.278 75 L C 0.729 177.659 176.870 0.098 0.000 1.217 75 L CA 0.661 55.559 54.840 0.097 0.000 0.935 75 L CB -0.310 41.819 42.059 0.117 0.000 1.193 75 L HN 0.665 nan 8.230 nan 0.000 0.493 76 S N 5.261 121.014 115.700 0.089 0.000 2.572 76 S HA 0.200 4.670 4.470 0.001 0.000 0.279 76 S C 1.323 176.001 174.600 0.129 0.000 1.341 76 S CA -0.477 57.769 58.200 0.077 0.000 1.043 76 S CB 0.677 63.897 63.200 0.033 0.000 0.887 76 S HN 0.527 nan 8.310 nan 0.000 0.516 77 R N 0.967 121.543 120.500 0.127 0.000 2.280 77 R HA 0.110 4.450 4.340 0.001 0.000 0.195 77 R C 1.172 177.601 176.300 0.216 0.000 0.935 77 R CA 0.023 56.257 56.100 0.222 0.000 1.033 77 R CB 0.066 30.465 30.300 0.164 0.000 0.964 77 R HN 0.670 nan 8.270 nan 0.000 0.489 78 G N 2.786 111.599 108.800 0.022 0.000 2.380 78 G HA2 0.260 4.220 3.960 0.001 0.000 0.262 78 G HA3 0.260 4.220 3.960 0.001 0.000 0.262 78 G C -2.442 172.178 174.900 -0.467 0.000 1.243 78 G CA -0.914 44.129 45.100 -0.095 0.000 0.865 78 G HN -0.074 nan 8.290 nan 0.000 0.513 79 P HA 0.169 nan 4.420 nan 0.000 0.269 79 P C 0.911 177.956 177.300 -0.425 0.000 1.209 79 P CA 0.070 62.645 63.100 -0.875 0.000 0.776 79 P CB 1.119 32.738 31.700 -0.135 0.000 0.876 80 A N 2.833 125.417 122.820 -0.394 0.000 1.908 80 A HA -0.140 4.181 4.320 0.001 0.000 0.218 80 A C 0.795 178.348 177.584 -0.052 0.000 1.181 80 A CA 1.515 53.427 52.037 -0.209 0.000 0.627 80 A CB -0.828 18.093 19.000 -0.132 0.000 0.818 80 A HN 0.516 nan 8.150 nan 0.000 0.445 81 F N -0.537 119.385 119.950 -0.048 0.000 2.686 81 F HA 0.472 5.000 4.527 0.001 0.000 0.365 81 F C -2.570 173.276 175.800 0.077 0.000 1.196 81 F CA -3.358 54.640 58.000 -0.003 0.000 1.198 81 F CB 1.371 40.395 39.000 0.040 0.000 1.454 81 F HN -0.039 nan 8.300 nan 0.000 0.539 82 P HA -0.086 nan 4.420 nan 0.000 0.218 82 P C 1.810 179.146 177.300 0.061 0.000 1.148 82 P CA 1.717 64.939 63.100 0.204 0.000 0.822 82 P CB 0.209 31.983 31.700 0.124 0.000 0.784 83 G N -0.712 108.134 108.800 0.077 0.000 2.450 83 G HA2 -0.230 3.730 3.960 0.001 0.000 0.220 83 G HA3 -0.230 3.730 3.960 0.001 0.000 0.220 83 G C 1.231 175.820 174.900 -0.518 0.000 1.130 83 G CA 0.720 45.720 45.100 -0.166 0.000 0.760 83 G HN 0.174 nan 8.290 nan 0.000 0.557 84 M N 1.575 120.684 119.600 -0.819 0.000 2.530 84 M HA 0.202 4.682 4.480 0.001 0.000 0.231 84 M C 2.328 178.110 176.300 -0.863 0.000 1.180 84 M CA -0.228 54.553 55.300 -0.866 0.000 0.985 84 M CB -0.085 31.797 32.600 -1.197 0.000 1.623 84 M HN 0.211 nan 8.290 nan 0.000 0.475 85 G N -0.072 108.233 108.800 -0.825 0.000 2.509 85 G HA2 -0.100 3.860 3.960 0.001 0.000 0.218 85 G HA3 -0.100 3.860 3.960 0.001 0.000 0.218 85 G C 0.797 175.229 174.900 -0.780 0.000 1.124 85 G CA 0.335 44.726 45.100 -1.183 0.000 0.776 85 G HN 0.485 nan 8.290 nan 0.000 0.547 86 S N -0.390 115.004 115.700 -0.510 0.000 2.499 86 S HA 0.243 4.713 4.470 0.001 0.000 0.279 86 S C 1.119 175.544 174.600 -0.293 0.000 1.219 86 S CA -0.291 57.720 58.200 -0.315 0.000 1.062 86 S CB 1.733 64.805 63.200 -0.212 0.000 0.978 86 S HN 0.399 nan 8.310 nan 0.000 0.489 87 E N 2.700 122.785 120.200 -0.192 0.000 2.085 87 E HA -0.191 4.160 4.350 0.001 0.000 0.194 87 E C 1.512 178.064 176.600 -0.081 0.000 0.994 87 E CA 1.146 57.477 56.400 -0.116 0.000 0.801 87 E CB -0.053 29.625 29.700 -0.037 0.000 0.743 87 E HN 0.785 nan 8.360 nan 0.000 0.453 88 E N 0.480 120.634 120.200 -0.078 0.000 2.110 88 E HA -0.172 4.179 4.350 0.001 0.000 0.193 88 E C 2.213 178.774 176.600 -0.065 0.000 0.988 88 E CA 0.763 57.130 56.400 -0.054 0.000 0.804 88 E CB -0.072 29.598 29.700 -0.050 0.000 0.745 88 E HN 0.381 nan 8.360 nan 0.000 0.458 89 L N -0.135 121.017 121.223 -0.119 0.000 2.093 89 L HA -0.114 4.226 4.340 0.001 0.000 0.208 89 L C 2.724 179.512 176.870 -0.135 0.000 1.085 89 L CA 0.944 55.693 54.840 -0.152 0.000 0.755 89 L CB -0.455 41.463 42.059 -0.234 0.000 0.904 89 L HN 0.017 nan 8.230 nan 0.000 0.435 90 R N 0.071 120.499 120.500 -0.120 0.000 2.081 90 R HA -0.122 4.219 4.340 0.001 0.000 0.235 90 R C 2.342 178.739 176.300 0.162 0.000 1.131 90 R CA 1.054 57.156 56.100 0.003 0.000 0.960 90 R CB -0.361 29.963 30.300 0.041 0.000 0.856 90 R HN 0.330 nan 8.270 nan 0.000 0.436 91 L N 0.556 121.858 121.223 0.133 0.000 2.012 91 L HA -0.185 4.156 4.340 0.001 0.000 0.210 91 L C 2.420 179.421 176.870 0.219 0.000 1.073 91 L CA 1.573 56.534 54.840 0.201 0.000 0.748 91 L CB -0.574 41.520 42.059 0.057 0.000 0.891 91 L HN 0.237 nan 8.230 nan 0.000 0.431 92 A N -0.267 122.611 122.820 0.096 0.000 1.986 92 A HA -0.248 4.072 4.320 0.001 0.000 0.220 92 A C 2.370 180.030 177.584 0.126 0.000 1.171 92 A CA 1.954 54.038 52.037 0.077 0.000 0.640 92 A CB -0.688 18.302 19.000 -0.018 0.000 0.811 92 A HN 0.667 nan 8.150 nan 0.000 0.451 93 S N -1.328 114.410 115.700 0.063 0.000 2.474 93 S HA -0.035 4.435 4.470 0.001 0.000 0.235 93 S C 1.113 175.748 174.600 0.059 0.000 0.997 93 S CA 0.855 59.068 58.200 0.021 0.000 0.949 93 S CB -0.684 62.453 63.200 -0.104 0.000 0.766 93 S HN 0.388 nan 8.310 nan 0.000 0.517 94 F N 2.027 122.109 119.950 0.220 0.000 2.731 94 F HA 0.243 4.771 4.527 0.001 0.000 0.304 94 F C 1.693 177.625 175.800 0.219 0.000 1.133 94 F CA -1.062 57.030 58.000 0.153 0.000 1.380 94 F CB -0.829 38.082 39.000 -0.148 0.000 1.079 94 F HN 0.338 nan 8.300 nan 0.000 0.550 95 Y N 0.802 121.234 120.300 0.221 0.000 2.241 95 Y HA -0.236 4.315 4.550 0.001 0.000 0.286 95 Y C 1.357 177.376 175.900 0.199 0.000 1.166 95 Y CA 1.482 59.684 58.100 0.170 0.000 1.203 95 Y CB -1.106 37.418 38.460 0.106 0.000 0.977 95 Y HN 0.219 nan 8.280 nan 0.000 0.529 96 D N -1.420 118.626 120.400 -0.590 0.000 2.559 96 D HA -0.049 4.591 4.640 0.001 0.000 0.234 96 D C -0.030 176.287 176.300 0.028 0.000 1.226 96 D CA -0.702 53.033 54.000 -0.442 0.000 0.830 96 D CB -1.232 39.102 40.800 -0.776 0.000 1.028 96 D HN 0.581 nan 8.370 nan 0.000 0.492 97 W N 2.725 123.978 121.300 -0.078 0.000 2.322 97 W HA 0.181 4.841 4.660 0.001 0.000 0.328 97 W C -2.262 174.208 176.519 -0.082 0.000 1.395 97 W CA -1.417 55.847 57.345 -0.134 0.000 1.267 97 W CB 0.607 30.064 29.460 -0.006 0.000 1.259 97 W HN -0.085 nan 8.180 nan 0.000 0.560 98 P HA -0.096 nan 4.420 nan 0.000 0.265 98 P C 0.642 177.706 177.300 -0.393 0.000 1.193 98 P CA 0.184 63.033 63.100 -0.418 0.000 0.765 98 P CB 0.645 32.061 31.700 -0.474 0.000 0.823 99 L N 2.288 123.398 121.223 -0.188 0.000 2.043 99 L HA -0.226 4.114 4.340 0.001 0.000 0.212 99 L C 2.418 179.210 176.870 -0.130 0.000 1.075 99 L CA 2.611 57.382 54.840 -0.114 0.000 0.752 99 L CB -2.030 39.992 42.059 -0.062 0.000 0.891 99 L HN 0.477 nan 8.230 nan 0.000 0.432 100 T N -2.436 112.025 114.554 -0.155 0.000 2.915 100 T HA 0.060 4.411 4.350 0.001 0.000 0.269 100 T C 1.043 175.659 174.700 -0.140 0.000 1.071 100 T CA 0.443 62.470 62.100 -0.123 0.000 1.132 100 T CB -0.557 68.246 68.868 -0.108 0.000 0.878 100 T HN 0.263 nan 8.240 nan 0.000 0.479 101 A N 2.216 124.872 122.820 -0.273 0.000 2.395 101 A HA 0.321 4.641 4.320 0.001 0.000 0.286 101 A C 0.685 178.238 177.584 -0.052 0.000 1.193 101 A CA -0.541 51.351 52.037 -0.241 0.000 0.852 101 A CB 0.099 18.669 19.000 -0.715 0.000 1.118 101 A HN 0.395 nan 8.150 nan 0.000 0.524 102 E N 2.406 122.645 120.200 0.065 0.000 2.338 102 E HA 0.186 4.536 4.350 0.001 0.000 0.231 102 E C -0.838 175.842 176.600 0.134 0.000 1.231 102 E CA 0.117 56.569 56.400 0.086 0.000 1.490 102 E CB 0.196 29.932 29.700 0.061 0.000 1.360 102 E HN 0.359 nan 8.360 nan 0.000 0.435 103 V N 2.757 122.794 119.914 0.205 0.000 2.444 103 V HA 0.243 4.363 4.120 0.001 0.000 0.294 103 V C -2.339 173.760 176.094 0.007 0.000 1.022 103 V CA -2.290 60.069 62.300 0.098 0.000 0.850 103 V CB 1.914 33.761 31.823 0.040 0.000 0.992 103 V HN 0.067 nan 8.190 nan 0.000 0.426 104 P HA 0.185 nan 4.420 nan 0.000 0.267 104 P C -2.226 174.765 177.300 -0.514 0.000 1.209 104 P CA -1.357 61.627 63.100 -0.192 0.000 0.763 104 P CB 0.376 31.994 31.700 -0.137 0.000 0.816 105 P HA -0.222 nan 4.420 nan 0.000 0.217 105 P C 1.156 177.914 177.300 -0.902 0.000 1.148 105 P CA 1.567 63.873 63.100 -1.323 0.000 0.834 105 P CB 0.026 31.186 31.700 -0.899 0.000 0.783 106 E N -0.706 119.209 120.200 -0.475 0.000 2.085 106 E HA -0.156 4.194 4.350 0.001 0.000 0.194 106 E C 2.022 178.448 176.600 -0.290 0.000 0.994 106 E CA 1.045 57.271 56.400 -0.291 0.000 0.801 106 E CB -1.121 28.478 29.700 -0.167 0.000 0.743 106 E HN 0.251 nan 8.360 nan 0.000 0.453 107 L N -0.175 120.854 121.223 -0.323 0.000 2.072 107 L HA -0.110 4.230 4.340 0.001 0.000 0.205 107 L C 2.296 178.937 176.870 -0.381 0.000 1.079 107 L CA 0.721 55.393 54.840 -0.279 0.000 0.752 107 L CB -0.376 41.557 42.059 -0.210 0.000 0.906 107 L HN 0.160 nan 8.230 nan 0.000 0.436 108 L N -0.165 120.714 121.223 -0.573 0.000 2.012 108 L HA -0.225 4.115 4.340 0.001 0.000 0.210 108 L C 2.859 179.587 176.870 -0.238 0.000 1.073 108 L CA 1.475 55.988 54.840 -0.545 0.000 0.748 108 L CB -0.733 40.668 42.059 -1.097 0.000 0.891 108 L HN 0.232 nan 8.230 nan 0.000 0.431 109 A N -0.307 122.320 122.820 -0.322 0.000 1.930 109 A HA -0.120 4.201 4.320 0.001 0.000 0.217 109 A C 2.498 180.042 177.584 -0.066 0.000 1.175 109 A CA 1.589 53.593 52.037 -0.055 0.000 0.627 109 A CB -0.714 18.265 19.000 -0.035 0.000 0.815 109 A HN 0.404 nan 8.150 nan 0.000 0.443 110 A N -0.288 122.453 122.820 -0.131 0.000 1.969 110 A HA 0.252 4.572 4.320 0.001 0.000 0.218 110 A C 2.195 179.667 177.584 -0.187 0.000 1.169 110 A CA 1.627 53.633 52.037 -0.052 0.000 0.635 110 A CB -0.697 18.284 19.000 -0.032 0.000 0.810 110 A HN 1.077 nan 8.150 nan 0.000 0.445 111 A N -1.781 120.693 122.820 -0.577 0.000 2.259 111 A HA 0.425 4.746 4.320 0.001 0.000 0.208 111 A C 1.657 178.995 177.584 -0.410 0.000 1.201 111 A CA 1.128 52.422 52.037 -1.239 0.000 0.824 111 A CB -0.973 17.466 19.000 -0.936 0.000 0.838 111 A HN 1.824 nan 8.150 nan 0.000 0.485 112 G N -2.104 106.653 108.800 -0.071 0.000 2.176 112 G HA2 -0.221 3.739 3.960 0.001 0.000 0.232 112 G HA3 -0.221 3.739 3.960 0.001 0.000 0.232 112 G C -0.094 174.773 174.900 -0.054 0.000 0.986 112 G CA 0.021 45.092 45.100 -0.049 0.000 0.643 112 G HN 0.310 nan 8.290 nan 0.000 0.522 113 F N 1.052 121.070 119.950 0.113 0.000 2.385 113 F HA 0.730 5.257 4.527 0.001 0.000 0.336 113 F C 0.604 176.526 175.800 0.203 0.000 1.100 113 F CA -1.269 56.770 58.000 0.066 0.000 1.116 113 F CB 0.906 39.874 39.000 -0.053 0.000 1.166 113 F HN 0.203 nan 8.300 nan 0.000 0.511 114 F N -0.621 119.453 119.950 0.207 0.000 2.577 114 F HA 0.485 5.012 4.527 0.001 0.000 0.318 114 F C -0.472 175.168 175.800 -0.267 0.000 1.065 114 F CA -1.298 56.633 58.000 -0.115 0.000 0.929 114 F CB 0.793 39.721 39.000 -0.122 0.000 1.237 114 F HN 0.525 nan 8.300 nan 0.000 0.468 115 H N 1.243 119.832 119.070 -0.802 0.000 2.803 115 H HA 0.394 4.950 4.556 0.001 0.000 0.330 115 H C -0.643 174.602 175.328 -0.139 0.000 1.057 115 H CA 0.021 55.736 56.048 -0.556 0.000 1.458 115 H CB 0.955 30.299 29.762 -0.696 0.000 1.470 115 H HN 0.927 nan 8.280 nan 0.000 0.560 116 T N 2.174 116.658 114.554 -0.117 0.000 2.863 116 T HA 0.575 4.926 4.350 0.001 0.000 0.285 116 T C 0.537 175.076 174.700 -0.269 0.000 1.009 116 T CA -0.061 61.955 62.100 -0.139 0.000 0.989 116 T CB 1.833 70.675 68.868 -0.043 0.000 1.004 116 T HN 0.986 nan 8.240 nan 0.000 0.455 117 G N 1.572 110.206 108.800 -0.277 0.000 2.593 117 G HA2 -0.184 3.776 3.960 0.001 0.000 0.237 117 G HA3 -0.184 3.776 3.960 0.001 0.000 0.237 117 G C 0.035 174.653 174.900 -0.471 0.000 1.312 117 G CA 0.056 45.032 45.100 -0.207 0.000 0.896 117 G HN 1.005 nan 8.290 nan 0.000 0.574 118 H N 0.251 119.282 119.070 -0.065 0.000 3.058 118 H HA 0.244 4.801 4.556 0.001 0.000 0.266 118 H C 1.654 177.037 175.328 0.092 0.000 1.135 118 H CA 0.623 56.673 56.048 0.004 0.000 1.174 118 H CB 0.997 30.754 29.762 -0.008 0.000 1.581 118 H HN 0.470 nan 8.280 nan 0.000 0.553 119 Q N 0.832 120.754 119.800 0.204 0.000 3.028 119 Q HA 0.031 4.372 4.340 0.001 0.000 0.204 119 Q C 0.565 176.647 176.000 0.138 0.000 1.155 119 Q CA -0.026 55.846 55.803 0.115 0.000 0.447 119 Q CB 0.537 29.315 28.738 0.066 0.000 5.412 119 Q HN 0.244 nan 8.270 nan 0.000 0.322 120 D N -0.529 119.893 120.400 0.036 0.000 2.643 120 D HA 0.124 4.764 4.640 0.001 0.000 0.244 120 D C -0.805 175.775 176.300 0.467 0.000 1.257 120 D CA -0.122 53.861 54.000 -0.027 0.000 0.831 120 D CB 0.008 40.652 40.800 -0.260 0.000 1.043 120 D HN 0.078 nan 8.370 nan 0.000 0.488 121 K N 0.334 120.986 120.400 0.420 0.000 2.205 121 K HA 0.436 4.756 4.320 0.001 0.000 0.279 121 K C 0.054 176.853 176.600 0.331 0.000 1.027 121 K CA -0.696 55.775 56.287 0.307 0.000 0.932 121 K CB 2.163 34.743 32.500 0.132 0.000 1.032 121 K HN 0.123 nan 8.250 nan 0.000 0.466 122 V N -0.068 119.956 119.914 0.184 0.000 3.001 122 V HA 0.666 4.786 4.120 0.001 0.000 0.314 122 V C -0.815 175.162 176.094 -0.194 0.000 1.099 122 V CA -1.156 61.124 62.300 -0.033 0.000 0.989 122 V CB 2.161 33.955 31.823 -0.048 0.000 1.040 122 V HN 0.643 nan 8.190 nan 0.000 0.434 123 R N 0.923 121.136 120.500 -0.479 0.000 2.744 123 R HA 0.557 4.898 4.340 0.001 0.000 0.279 123 R C -1.072 175.094 176.300 -0.224 0.000 0.977 123 R CA -0.327 55.459 56.100 -0.523 0.000 0.906 123 R CB 1.765 31.464 30.300 -1.002 0.000 1.197 123 R HN 1.052 nan 8.270 nan 0.000 0.463 124 C N 4.136 123.387 119.300 -0.083 0.000 2.585 124 C HA 0.197 4.657 4.460 0.001 0.000 0.406 124 C C 2.175 177.291 174.990 0.209 0.000 1.312 124 C CA -0.641 58.315 59.018 -0.102 0.000 1.924 124 C CB -1.208 26.358 27.740 -0.289 0.000 2.578 124 C HN 0.867 nan 8.230 nan 0.000 0.580 125 F N 4.391 124.512 119.950 0.284 0.000 2.269 125 F HA 0.026 4.553 4.527 0.001 0.000 0.301 125 F C 1.366 177.323 175.800 0.261 0.000 1.082 125 F CA 1.290 59.509 58.000 0.365 0.000 1.360 125 F CB -0.885 38.137 39.000 0.037 0.000 1.041 125 F HN 0.591 nan 8.300 nan 0.000 0.512 126 F N 1.504 120.829 119.950 -1.042 0.000 2.164 126 F HA -0.013 4.515 4.527 0.001 0.000 0.287 126 F C 2.575 178.256 175.800 -0.198 0.000 1.086 126 F CA 1.419 58.950 58.000 -0.783 0.000 1.249 126 F CB -0.728 37.750 39.000 -0.870 0.000 1.059 126 F HN 0.203 nan 8.300 nan 0.000 0.490 127 C N -1.957 117.446 119.300 0.171 0.000 2.673 127 C HA 0.192 4.653 4.460 0.001 0.000 0.264 127 C C 1.272 176.315 174.990 0.089 0.000 1.304 127 C CA -0.179 58.942 59.018 0.172 0.000 1.727 127 C CB -1.758 26.132 27.740 0.250 0.000 1.932 127 C HN 0.663 nan 8.230 nan 0.000 0.563 128 Y N 1.530 121.767 120.300 -0.105 0.000 4.604 128 Y HA -0.155 4.396 4.550 0.001 0.000 0.230 128 Y C 1.044 176.794 175.900 -0.250 0.000 1.066 128 Y CA 0.464 58.508 58.100 -0.094 0.000 1.990 128 Y CB -1.557 36.881 38.460 -0.037 0.000 1.619 128 Y HN 0.628 nan 8.280 nan 0.000 0.649 129 G N 0.967 109.409 108.800 -0.597 0.000 2.305 129 G HA2 0.408 4.369 3.960 0.001 0.000 0.243 129 G HA3 0.408 4.369 3.960 0.001 0.000 0.243 129 G C 0.640 175.158 174.900 -0.636 0.000 1.288 129 G CA 0.235 44.521 45.100 -1.356 0.000 0.901 129 G HN 0.921 nan 8.290 nan 0.000 0.516 130 G N 0.842 109.468 108.800 -0.289 0.000 2.417 130 G HA2 0.601 4.561 3.960 0.001 0.000 0.320 130 G HA3 0.601 4.561 3.960 0.001 0.000 0.320 130 G C -0.644 174.242 174.900 -0.023 0.000 1.204 130 G CA -0.616 44.389 45.100 -0.158 0.000 0.923 130 G HN 0.624 nan 8.290 nan 0.000 0.466 131 L N 1.344 122.543 121.223 -0.041 0.000 2.409 131 L HA 0.650 4.990 4.340 0.001 0.000 0.262 131 L C -0.084 176.730 176.870 -0.093 0.000 0.992 131 L CA -0.894 53.841 54.840 -0.175 0.000 0.817 131 L CB 2.600 44.514 42.059 -0.241 0.000 1.350 131 L HN 0.816 nan 8.230 nan 0.000 0.411 132 Q N -0.524 119.094 119.800 -0.305 0.000 2.893 132 Q HA 0.533 4.873 4.340 0.001 0.000 0.331 132 Q C -0.573 175.190 176.000 -0.396 0.000 0.893 132 Q CA -0.835 54.872 55.803 -0.161 0.000 0.783 132 Q CB 1.791 30.505 28.738 -0.041 0.000 1.440 132 Q HN 0.444 nan 8.270 nan 0.000 0.508 133 S N -1.102 114.505 115.700 -0.155 0.000 3.682 133 S HA -0.159 4.311 4.470 0.001 0.000 0.354 133 S C -0.982 173.524 174.600 -0.158 0.000 1.034 133 S CA 0.792 58.909 58.200 -0.137 0.000 1.084 133 S CB -1.828 61.279 63.200 -0.155 0.000 0.903 133 S HN 0.459 nan 8.310 nan 0.000 0.470 134 W N 2.027 123.335 121.300 0.013 0.000 2.264 134 W HA 0.435 5.096 4.660 0.001 0.000 0.331 134 W C 0.903 177.439 176.519 0.029 0.000 1.364 134 W CA 0.014 57.390 57.345 0.053 0.000 1.253 134 W CB 0.382 29.942 29.460 0.166 0.000 1.215 134 W HN 0.121 nan 8.180 nan 0.000 0.561 135 K N 2.152 122.695 120.400 0.239 0.000 2.328 135 K HA 0.411 4.732 4.320 0.001 0.000 0.246 135 K C -0.244 176.457 176.600 0.169 0.000 0.955 135 K CA -1.593 54.782 56.287 0.147 0.000 0.817 135 K CB 1.828 34.375 32.500 0.078 0.000 1.208 135 K HN 0.274 nan 8.250 nan 0.000 0.432 136 R N 0.145 120.715 120.500 0.117 0.000 2.523 136 R HA -0.071 4.269 4.340 0.001 0.000 0.281 136 R C 0.783 177.150 176.300 0.112 0.000 0.969 136 R CA 2.162 58.325 56.100 0.105 0.000 1.093 136 R CB -0.262 30.080 30.300 0.070 0.000 0.917 136 R HN 0.886 nan 8.270 nan 0.000 0.408 137 G N 2.679 111.550 108.800 0.119 0.000 2.199 137 G HA2 -0.266 3.694 3.960 0.001 0.000 0.254 137 G HA3 -0.266 3.694 3.960 0.001 0.000 0.254 137 G C -0.457 174.538 174.900 0.159 0.000 0.982 137 G CA 0.214 45.386 45.100 0.120 0.000 0.632 137 G HN 0.690 nan 8.290 nan 0.000 0.529 138 D N 1.203 121.728 120.400 0.208 0.000 2.450 138 D HA 0.413 5.053 4.640 0.001 0.000 0.247 138 D C 0.167 176.658 176.300 0.318 0.000 1.162 138 D CA 0.367 54.533 54.000 0.278 0.000 0.879 138 D CB 1.153 42.177 40.800 0.373 0.000 1.163 138 D HN 0.430 nan 8.370 nan 0.000 0.472 139 D N 2.774 123.355 120.400 0.302 0.000 2.359 139 D HA 0.217 4.858 4.640 0.001 0.000 0.230 139 D C -1.821 174.721 176.300 0.403 0.000 1.118 139 D CA -1.913 52.267 54.000 0.299 0.000 0.844 139 D CB 1.546 42.514 40.800 0.280 0.000 1.059 139 D HN -0.048 nan 8.370 nan 0.000 0.493 140 P HA -0.137 nan 4.420 nan 0.000 0.215 140 P C 0.850 178.505 177.300 0.592 0.000 1.157 140 P CA 1.219 64.550 63.100 0.385 0.000 0.874 140 P CB 0.052 31.745 31.700 -0.011 0.000 0.790 141 W N -0.535 121.029 121.300 0.439 0.000 2.355 141 W HA -0.174 4.486 4.660 0.001 0.000 0.309 141 W C 2.478 179.327 176.519 0.550 0.000 1.206 141 W CA 1.274 58.870 57.345 0.418 0.000 1.284 141 W CB -1.241 28.300 29.460 0.136 0.000 1.145 141 W HN -0.086 nan 8.180 nan 0.000 0.502 142 T N 0.129 115.118 114.554 0.725 0.000 2.684 142 T HA -0.211 4.140 4.350 0.001 0.000 0.267 142 T C 1.462 176.311 174.700 0.248 0.000 1.036 142 T CA 1.537 63.867 62.100 0.383 0.000 1.148 142 T CB -0.344 68.627 68.868 0.173 0.000 0.863 142 T HN 0.078 nan 8.240 nan 0.000 0.436 143 E N 0.554 120.983 120.200 0.382 0.000 2.077 143 E HA -0.147 4.204 4.350 0.001 0.000 0.193 143 E C 1.990 178.921 176.600 0.552 0.000 0.989 143 E CA 1.199 57.835 56.400 0.393 0.000 0.800 143 E CB -0.521 29.447 29.700 0.447 0.000 0.746 143 E HN 0.685 nan 8.360 nan 0.000 0.452 144 H N 0.233 119.718 119.070 0.693 0.000 2.289 144 H HA -0.144 4.412 4.556 0.001 0.000 0.296 144 H C 1.992 177.621 175.328 0.501 0.000 1.091 144 H CA 1.657 58.178 56.048 0.788 0.000 1.274 144 H CB 0.153 30.393 29.762 0.796 0.000 1.364 144 H HN 0.204 nan 8.280 nan 0.000 0.490 145 A N 0.537 123.691 122.820 0.557 0.000 1.969 145 A HA -0.146 4.175 4.320 0.001 0.000 0.218 145 A C 2.210 179.816 177.584 0.036 0.000 1.169 145 A CA 1.468 53.675 52.037 0.282 0.000 0.635 145 A CB -0.398 18.733 19.000 0.219 0.000 0.810 145 A HN 0.449 nan 8.150 nan 0.000 0.445 146 K N -1.438 118.898 120.400 -0.106 0.000 2.025 146 K HA -0.175 4.146 4.320 0.001 0.000 0.207 146 K C 1.661 177.957 176.600 -0.507 0.000 1.049 146 K CA 1.752 57.788 56.287 -0.418 0.000 0.933 146 K CB -0.243 31.857 32.500 -0.665 0.000 0.714 146 K HN 0.668 nan 8.250 nan 0.000 0.438 147 W N -0.803 120.288 121.300 -0.349 0.000 2.762 147 W HA 0.168 4.828 4.660 0.001 0.000 0.265 147 W C 0.103 176.197 176.519 -0.708 0.000 1.263 147 W CA -0.564 56.349 57.345 -0.720 0.000 1.411 147 W CB 0.494 29.140 29.460 -1.357 0.000 1.065 147 W HN -0.101 nan 8.180 nan 0.000 0.609 148 F N 0.779 120.996 119.950 0.445 0.000 2.542 148 F HA 0.345 4.872 4.527 0.001 0.000 0.323 148 F C -1.771 174.211 175.800 0.303 0.000 1.411 148 F CA -2.975 55.255 58.000 0.384 0.000 1.124 148 F CB -0.208 39.072 39.000 0.466 0.000 1.331 148 F HN -0.264 nan 8.300 nan 0.000 0.560 149 P HA -0.132 nan 4.420 nan 0.000 0.222 149 P C 1.365 178.773 177.300 0.179 0.000 1.147 149 P CA 1.266 64.481 63.100 0.191 0.000 0.790 149 P CB 0.275 32.036 31.700 0.101 0.000 0.780 150 S N -1.770 114.057 115.700 0.212 0.000 2.575 150 S HA 0.025 4.496 4.470 0.001 0.000 0.215 150 S C 0.873 175.577 174.600 0.173 0.000 0.966 150 S CA -0.506 57.794 58.200 0.167 0.000 0.911 150 S CB -1.489 61.806 63.200 0.159 0.000 0.780 150 S HN 0.175 nan 8.310 nan 0.000 0.514 151 C N 2.697 122.136 119.300 0.232 0.000 2.592 151 C HA 0.187 4.647 4.460 0.001 0.000 0.408 151 C C 1.788 176.759 174.990 -0.032 0.000 1.436 151 C CA 0.060 59.201 59.018 0.205 0.000 1.595 151 C CB -0.917 27.013 27.740 0.317 0.000 2.487 151 C HN 0.726 nan 8.230 nan 0.000 0.610 152 Q N 3.204 122.851 119.800 -0.256 0.000 2.230 152 Q HA -0.075 4.266 4.340 0.001 0.000 0.202 152 Q C 1.552 177.247 176.000 -0.509 0.000 0.963 152 Q CA 1.519 57.056 55.803 -0.443 0.000 0.866 152 Q CB -0.082 28.323 28.738 -0.555 0.000 0.931 152 Q HN 0.975 nan 8.270 nan 0.000 0.452 153 F N 1.019 120.496 119.950 -0.789 0.000 2.113 153 F HA -0.191 4.337 4.527 0.001 0.000 0.297 153 F C 1.811 177.510 175.800 -0.168 0.000 1.103 153 F CA 1.002 58.776 58.000 -0.377 0.000 1.248 153 F CB -0.275 38.590 39.000 -0.224 0.000 0.999 153 F HN 0.087 nan 8.300 nan 0.000 0.475 154 L N 0.516 121.597 121.223 -0.237 0.000 2.012 154 L HA -0.190 4.150 4.340 0.001 0.000 0.210 154 L C 2.084 178.728 176.870 -0.376 0.000 1.073 154 L CA 1.962 56.611 54.840 -0.319 0.000 0.748 154 L CB -1.034 40.848 42.059 -0.294 0.000 0.891 154 L HN 0.261 nan 8.230 nan 0.000 0.431 155 L N -0.636 120.439 121.223 -0.247 0.000 2.083 155 L HA -0.170 4.171 4.340 0.001 0.000 0.209 155 L C 2.890 179.606 176.870 -0.256 0.000 1.083 155 L CA 1.406 56.128 54.840 -0.197 0.000 0.752 155 L CB -0.532 41.459 42.059 -0.113 0.000 0.899 155 L HN 0.339 nan 8.230 nan 0.000 0.433 156 R N -0.537 119.782 120.500 -0.301 0.000 2.092 156 R HA -0.108 4.232 4.340 0.001 0.000 0.231 156 R C 2.293 178.372 176.300 -0.369 0.000 1.119 156 R CA 1.603 57.536 56.100 -0.278 0.000 0.970 156 R CB 0.049 30.209 30.300 -0.234 0.000 0.864 156 R HN 0.278 nan 8.270 nan 0.000 0.440 157 S N 0.195 115.550 115.700 -0.574 0.000 2.388 157 S HA 0.044 4.514 4.470 0.001 0.000 0.223 157 S C 1.472 175.637 174.600 -0.726 0.000 1.034 157 S CA 0.725 58.523 58.200 -0.669 0.000 0.963 157 S CB 0.206 62.861 63.200 -0.907 0.000 0.827 157 S HN 0.198 nan 8.310 nan 0.000 0.481 158 K N 0.451 120.373 120.400 -0.797 0.000 2.367 158 K HA 0.343 4.663 4.320 0.001 0.000 0.195 158 K C 0.944 177.302 176.600 -0.404 0.000 1.060 158 K CA 0.521 56.308 56.287 -0.832 0.000 1.022 158 K CB 0.359 32.124 32.500 -1.225 0.000 0.894 158 K HN 0.386 nan 8.250 nan 0.000 0.540 159 G N 1.527 110.162 108.800 -0.276 0.000 2.758 159 G HA2 -0.267 3.693 3.960 0.001 0.000 0.686 159 G HA3 -0.267 3.693 3.960 0.001 0.000 0.686 159 G C 0.228 175.102 174.900 -0.043 0.000 1.389 159 G CA -0.201 44.816 45.100 -0.139 0.000 0.845 159 G HN 0.168 nan 8.290 nan 0.000 0.572 160 R N -0.019 120.464 120.500 -0.027 0.000 2.092 160 R HA -0.033 4.307 4.340 0.001 0.000 0.231 160 R C 2.160 178.493 176.300 0.054 0.000 1.119 160 R CA 1.870 57.976 56.100 0.010 0.000 0.970 160 R CB -0.222 30.068 30.300 -0.017 0.000 0.864 160 R HN 0.623 nan 8.270 nan 0.000 0.440 161 D N 0.181 120.602 120.400 0.036 0.000 2.104 161 D HA -0.206 4.435 4.640 0.001 0.000 0.194 161 D C 1.520 177.887 176.300 0.113 0.000 0.994 161 D CA 1.119 55.152 54.000 0.055 0.000 0.830 161 D CB -0.354 40.461 40.800 0.025 0.000 0.959 161 D HN 0.094 nan 8.370 nan 0.000 0.452 162 F N 1.323 121.248 119.950 -0.042 0.000 2.095 162 F HA -0.246 4.281 4.527 0.001 0.000 0.298 162 F C 2.194 177.980 175.800 -0.023 0.000 1.104 162 F CA 1.213 59.182 58.000 -0.051 0.000 1.232 162 F CB -0.236 38.686 39.000 -0.130 0.000 0.987 162 F HN -0.192 nan 8.300 nan 0.000 0.475 163 V N 0.206 120.202 119.914 0.137 0.000 2.307 163 V HA -0.325 3.796 4.120 0.001 0.000 0.245 163 V C 2.551 178.626 176.094 -0.031 0.000 1.045 163 V CA 2.287 64.613 62.300 0.044 0.000 1.024 163 V CB -1.062 30.829 31.823 0.113 0.000 0.651 163 V HN 0.513 nan 8.190 nan 0.000 0.449 164 H N 0.340 119.376 119.070 -0.056 0.000 2.352 164 H HA -0.157 4.399 4.556 0.001 0.000 0.299 164 H C 2.438 177.711 175.328 -0.092 0.000 1.097 164 H CA 2.099 58.112 56.048 -0.059 0.000 1.311 164 H CB 0.097 29.839 29.762 -0.035 0.000 1.377 164 H HN 0.434 nan 8.280 nan 0.000 0.504 165 S N -0.219 115.453 115.700 -0.047 0.000 2.368 165 S HA -0.100 4.370 4.470 0.001 0.000 0.224 165 S C 2.492 176.975 174.600 -0.196 0.000 1.029 165 S CA 1.055 59.186 58.200 -0.114 0.000 0.988 165 S CB -0.305 62.839 63.200 -0.095 0.000 0.838 165 S HN 0.208 nan 8.310 nan 0.000 0.462 166 V N 2.151 121.867 119.914 -0.329 0.000 2.343 166 V HA -0.171 3.950 4.120 0.001 0.000 0.247 166 V C 2.652 178.644 176.094 -0.170 0.000 1.051 166 V CA 1.456 63.570 62.300 -0.310 0.000 1.036 166 V CB -0.633 30.849 31.823 -0.567 0.000 0.654 166 V HN 0.420 nan 8.190 nan 0.000 0.451 167 Q N 0.184 119.859 119.800 -0.207 0.000 2.084 167 Q HA -0.232 4.108 4.340 0.001 0.000 0.202 167 Q C 2.221 178.109 176.000 -0.187 0.000 0.978 167 Q CA 1.958 57.646 55.803 -0.192 0.000 0.844 167 Q CB -0.282 28.339 28.738 -0.196 0.000 0.898 167 Q HN 0.807 nan 8.270 nan 0.000 0.426 168 E N -0.063 119.996 120.200 -0.234 0.000 2.152 168 E HA -0.093 4.257 4.350 0.001 0.000 0.192 168 E C 1.848 178.370 176.600 -0.131 0.000 0.983 168 E CA 1.507 57.791 56.400 -0.193 0.000 0.818 168 E CB -0.152 29.421 29.700 -0.211 0.000 0.758 168 E HN 0.430 nan 8.360 nan 0.000 0.467 169 T N -1.910 112.586 114.554 -0.096 0.000 3.057 169 T HA -0.004 4.347 4.350 0.001 0.000 0.254 169 T C 0.660 175.190 174.700 -0.283 0.000 1.094 169 T CA 0.315 62.328 62.100 -0.146 0.000 1.088 169 T CB -0.090 68.705 68.868 -0.123 0.000 0.934 169 T HN 0.102 nan 8.240 nan 0.000 0.497 170 H N 1.078 120.039 119.070 -0.182 0.000 2.412 170 H HA 0.745 5.301 4.556 0.001 0.000 0.239 170 H C -0.259 174.932 175.328 -0.227 0.000 1.388 170 H CA -0.189 55.736 56.048 -0.205 0.000 1.148 170 H CB -0.024 29.591 29.762 -0.245 0.000 1.637 170 H HN 0.234 nan 8.280 nan 0.000 0.542 171 S N 0.000 115.624 115.700 -0.126 0.000 2.498 171 S HA 0.000 4.470 4.470 0.001 0.000 0.327 171 S CA 0.000 58.126 58.200 -0.123 0.000 1.107 171 S CB 0.000 63.114 63.200 -0.143 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517