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_D DATA FIRST_RESID 71 DATA SEQUENCE AGATLSRGPA FPGMGSEELR LASFYDWPLT AEVPPELLAA AGFFHTGHQD DATA SEQUENCE KVRCFFCYGG LQSWKRGDDP WTEHAKWFPS CQFLLRSKGR DFVHSVQETH 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 0.000 177.596 177.584 0.021 0.000 1.274 71 A CA 0.000 52.050 52.037 0.021 0.000 0.836 71 A CB 0.000 19.013 19.000 0.022 0.000 0.831 72 G N -0.710 108.104 108.800 0.023 0.000 3.989 72 G HA2 0.570 4.530 3.960 -0.000 0.000 0.183 72 G HA3 0.570 4.530 3.960 -0.000 0.000 0.183 72 G C 0.725 175.640 174.900 0.025 0.000 0.892 72 G CA 1.022 46.136 45.100 0.022 0.000 0.914 72 G HN 2.243 nan 8.290 nan 0.000 0.347 73 A N 1.516 124.353 122.820 0.028 0.000 2.511 73 A HA 0.567 4.887 4.320 -0.000 0.000 0.242 73 A C 0.826 178.432 177.584 0.037 0.000 1.069 73 A CA 1.327 53.383 52.037 0.031 0.000 0.763 73 A CB -0.151 18.868 19.000 0.033 0.000 1.001 73 A HN 1.373 nan 8.150 nan 0.000 0.498 74 T N 0.438 115.015 114.554 0.039 0.000 2.918 74 T HA 0.561 4.911 4.350 -0.000 0.000 0.286 74 T C -0.244 174.489 174.700 0.055 0.000 1.026 74 T CA -0.840 61.287 62.100 0.045 0.000 1.031 74 T CB 0.946 69.839 68.868 0.042 0.000 1.046 74 T HN 0.484 nan 8.240 nan 0.000 0.479 75 L N 2.635 123.898 121.223 0.067 0.000 2.367 75 L HA 0.384 4.724 4.340 -0.000 0.000 0.275 75 L C 0.467 177.391 176.870 0.091 0.000 1.129 75 L CA 0.463 55.355 54.840 0.086 0.000 0.839 75 L CB 0.589 42.709 42.059 0.102 0.000 1.133 75 L HN 0.890 nan 8.230 nan 0.000 0.453 76 S N 5.100 120.852 115.700 0.086 0.000 2.564 76 S HA 0.245 4.715 4.470 -0.000 0.000 0.278 76 S C 1.108 175.780 174.600 0.120 0.000 1.333 76 S CA -0.432 57.813 58.200 0.076 0.000 1.048 76 S CB 0.552 63.777 63.200 0.041 0.000 0.900 76 S HN 0.540 nan 8.310 nan 0.000 0.505 77 R N 1.295 121.865 120.500 0.118 0.000 2.334 77 R HA 0.130 4.470 4.340 -0.000 0.000 0.216 77 R C 1.071 177.469 176.300 0.163 0.000 0.905 77 R CA -0.128 56.093 56.100 0.201 0.000 1.064 77 R CB 0.176 30.574 30.300 0.163 0.000 1.046 77 R HN 0.627 nan 8.270 nan 0.000 0.508 78 G N 2.913 111.708 108.800 -0.007 0.000 2.370 78 G HA2 0.292 4.252 3.960 -0.000 0.000 0.272 78 G HA3 0.292 4.252 3.960 -0.000 0.000 0.272 78 G C -2.402 172.193 174.900 -0.508 0.000 1.208 78 G CA -0.995 44.019 45.100 -0.144 0.000 0.856 78 G HN -0.088 nan 8.290 nan 0.000 0.500 79 P HA 0.181 nan 4.420 nan 0.000 0.268 79 P C 0.909 177.970 177.300 -0.399 0.000 1.205 79 P CA -0.004 62.508 63.100 -0.979 0.000 0.771 79 P CB 1.269 32.715 31.700 -0.423 0.000 0.858 80 A N 3.101 125.728 122.820 -0.321 0.000 1.908 80 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 80 A C 0.826 178.396 177.584 -0.024 0.000 1.181 80 A CA 1.501 53.444 52.037 -0.157 0.000 0.627 80 A CB -0.888 18.070 19.000 -0.069 0.000 0.818 80 A HN 0.514 nan 8.150 nan 0.000 0.445 81 F N -0.390 119.558 119.950 -0.004 0.000 2.686 81 F HA 0.469 4.996 4.527 -0.000 0.000 0.365 81 F C -2.415 173.451 175.800 0.110 0.000 1.196 81 F CA -3.391 54.639 58.000 0.051 0.000 1.198 81 F CB 1.299 40.384 39.000 0.141 0.000 1.454 81 F HN -0.036 nan 8.300 nan 0.000 0.539 82 P HA -0.137 nan 4.420 nan 0.000 0.216 82 P C 1.802 179.173 177.300 0.119 0.000 1.154 82 P CA 2.011 65.242 63.100 0.218 0.000 0.865 82 P CB 0.173 31.947 31.700 0.123 0.000 0.789 83 G N -1.031 107.857 108.800 0.147 0.000 2.462 83 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.220 83 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.220 83 G C 1.262 175.962 174.900 -0.332 0.000 1.121 83 G CA 0.638 45.708 45.100 -0.049 0.000 0.758 83 G HN 0.166 nan 8.290 nan 0.000 0.559 84 M N 1.553 120.805 119.600 -0.579 0.000 2.563 84 M HA 0.170 4.650 4.480 -0.000 0.000 0.231 84 M C 2.425 178.262 176.300 -0.771 0.000 1.136 84 M CA -0.099 54.783 55.300 -0.696 0.000 1.026 84 M CB -0.367 31.622 32.600 -1.018 0.000 1.597 84 M HN 0.226 nan 8.290 nan 0.000 0.495 85 G N -0.093 108.221 108.800 -0.811 0.000 2.501 85 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.220 85 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.220 85 G C 0.847 175.321 174.900 -0.709 0.000 1.114 85 G CA 0.402 44.766 45.100 -1.226 0.000 0.757 85 G HN 0.494 nan 8.290 nan 0.000 0.559 86 S N 0.036 115.467 115.700 -0.449 0.000 2.448 86 S HA 0.163 4.633 4.470 -0.000 0.000 0.279 86 S C 1.261 175.709 174.600 -0.253 0.000 1.195 86 S CA -0.102 57.934 58.200 -0.273 0.000 1.051 86 S CB 1.194 64.281 63.200 -0.188 0.000 0.948 86 S HN 0.497 nan 8.310 nan 0.000 0.493 87 E N 3.452 123.546 120.200 -0.177 0.000 2.118 87 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 87 E C 1.631 178.191 176.600 -0.067 0.000 0.992 87 E CA 1.589 57.928 56.400 -0.102 0.000 0.804 87 E CB -0.110 29.570 29.700 -0.033 0.000 0.741 87 E HN 0.926 nan 8.360 nan 0.000 0.458 88 E N 0.129 120.288 120.200 -0.069 0.000 2.077 88 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 88 E C 2.153 178.723 176.600 -0.050 0.000 0.989 88 E CA 1.169 57.539 56.400 -0.049 0.000 0.800 88 E CB -0.023 29.648 29.700 -0.048 0.000 0.746 88 E HN 0.346 nan 8.360 nan 0.000 0.452 89 L N 0.081 121.249 121.223 -0.092 0.000 2.109 89 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 89 L C 2.718 179.537 176.870 -0.085 0.000 1.086 89 L CA 0.828 55.602 54.840 -0.110 0.000 0.760 89 L CB -0.370 41.581 42.059 -0.181 0.000 0.910 89 L HN 0.076 nan 8.230 nan 0.000 0.437 90 R N 0.073 120.527 120.500 -0.078 0.000 2.083 90 R HA -0.179 4.161 4.340 -0.000 0.000 0.237 90 R C 2.309 178.744 176.300 0.226 0.000 1.137 90 R CA 1.331 57.465 56.100 0.057 0.000 0.951 90 R CB -0.522 29.822 30.300 0.074 0.000 0.851 90 R HN 0.343 nan 8.270 nan 0.000 0.434 91 L N 0.439 121.753 121.223 0.152 0.000 2.046 91 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 91 L C 2.373 179.384 176.870 0.235 0.000 1.077 91 L CA 1.330 56.279 54.840 0.181 0.000 0.747 91 L CB -0.454 41.618 42.059 0.022 0.000 0.896 91 L HN 0.230 nan 8.230 nan 0.000 0.432 92 A N -0.409 122.489 122.820 0.131 0.000 2.019 92 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 92 A C 2.384 180.092 177.584 0.207 0.000 1.164 92 A CA 1.624 53.732 52.037 0.119 0.000 0.644 92 A CB -0.616 18.398 19.000 0.022 0.000 0.805 92 A HN 0.643 nan 8.150 nan 0.000 0.449 93 S N -1.097 114.708 115.700 0.175 0.000 2.469 93 S HA -0.081 4.389 4.470 -0.000 0.000 0.238 93 S C 1.175 175.880 174.600 0.175 0.000 0.998 93 S CA 1.016 59.311 58.200 0.159 0.000 0.957 93 S CB -0.729 62.474 63.200 0.006 0.000 0.764 93 S HN 0.409 nan 8.310 nan 0.000 0.514 94 F N 1.883 121.949 119.950 0.193 0.000 2.773 94 F HA 0.239 4.765 4.527 -0.000 0.000 0.304 94 F C 1.718 177.580 175.800 0.104 0.000 1.129 94 F CA -0.855 57.178 58.000 0.055 0.000 1.378 94 F CB -0.823 38.021 39.000 -0.259 0.000 1.095 94 F HN 0.359 nan 8.300 nan 0.000 0.565 95 Y N 0.392 120.817 120.300 0.208 0.000 2.228 95 Y HA -0.274 4.276 4.550 -0.000 0.000 0.285 95 Y C 1.357 177.363 175.900 0.178 0.000 1.178 95 Y CA 1.454 59.646 58.100 0.154 0.000 1.202 95 Y CB -0.946 37.573 38.460 0.099 0.000 0.974 95 Y HN 0.176 nan 8.280 nan 0.000 0.527 96 D N -1.366 118.710 120.400 -0.539 0.000 2.463 96 D HA -0.059 4.581 4.640 -0.000 0.000 0.224 96 D C 0.023 176.318 176.300 -0.009 0.000 1.174 96 D CA -0.680 53.102 54.000 -0.363 0.000 0.829 96 D CB -1.118 39.270 40.800 -0.687 0.000 0.993 96 D HN 0.586 nan 8.370 nan 0.000 0.497 97 W N 2.386 123.569 121.300 -0.195 0.000 2.257 97 W HA 0.120 4.780 4.660 0.000 0.000 0.337 97 W C -2.191 174.254 176.519 -0.123 0.000 1.321 97 W CA -1.214 55.981 57.345 -0.249 0.000 1.267 97 W CB 0.600 29.991 29.460 -0.115 0.000 1.187 97 W HN -0.066 nan 8.180 nan 0.000 0.565 98 P HA -0.059 nan 4.420 nan 0.000 0.269 98 P C 0.694 177.812 177.300 -0.304 0.000 1.209 98 P CA 0.304 63.179 63.100 -0.374 0.000 0.776 98 P CB 0.594 32.034 31.700 -0.434 0.000 0.876 99 L N 1.221 122.355 121.223 -0.147 0.000 2.465 99 L HA -0.069 4.271 4.340 -0.000 0.000 0.224 99 L C 1.812 178.627 176.870 -0.090 0.000 1.145 99 L CA 1.380 56.172 54.840 -0.080 0.000 0.834 99 L CB -1.115 40.922 42.059 -0.038 0.000 0.944 99 L HN 0.484 nan 8.230 nan 0.000 0.451 100 T N -2.866 111.608 114.554 -0.134 0.000 3.100 100 T HA 0.271 4.621 4.350 -0.000 0.000 0.253 100 T C 0.998 175.618 174.700 -0.133 0.000 1.118 100 T CA 0.210 62.244 62.100 -0.110 0.000 1.058 100 T CB -0.042 68.764 68.868 -0.103 0.000 0.953 100 T HN 0.201 nan 8.240 nan 0.000 0.515 101 A N 1.362 124.036 122.820 -0.243 0.000 2.406 101 A HA 0.368 4.688 4.320 -0.000 0.000 0.243 101 A C 0.894 178.466 177.584 -0.019 0.000 1.082 101 A CA -0.320 51.562 52.037 -0.259 0.000 0.786 101 A CB 0.272 18.811 19.000 -0.768 0.000 1.029 101 A HN 0.496 nan 8.150 nan 0.000 0.495 102 E N -0.570 119.681 120.200 0.084 0.000 2.539 102 E HA 0.240 4.590 4.350 -0.000 0.000 0.215 102 E C -1.006 175.682 176.600 0.147 0.000 0.965 102 E CA 0.080 56.548 56.400 0.113 0.000 1.019 102 E CB 1.058 30.821 29.700 0.106 0.000 1.059 102 E HN 0.367 nan 8.360 nan 0.000 0.496 103 V N 3.267 123.300 119.914 0.198 0.000 2.588 103 V HA 0.314 4.434 4.120 -0.000 0.000 0.304 103 V C -2.460 173.622 176.094 -0.020 0.000 1.042 103 V CA -2.116 60.220 62.300 0.061 0.000 0.877 103 V CB 1.941 33.741 31.823 -0.038 0.000 0.996 103 V HN -0.012 nan 8.190 nan 0.000 0.425 104 P HA 0.280 nan 4.420 nan 0.000 0.279 104 P C -2.421 174.464 177.300 -0.692 0.000 1.239 104 P CA -1.752 61.173 63.100 -0.292 0.000 0.789 104 P CB 0.978 32.560 31.700 -0.196 0.000 0.933 105 P HA -0.233 nan 4.420 nan 0.000 0.216 105 P C 1.566 178.228 177.300 -1.062 0.000 1.154 105 P CA 1.537 63.642 63.100 -1.659 0.000 0.865 105 P CB -0.013 30.929 31.700 -1.264 0.000 0.789 106 E N -0.594 119.254 120.200 -0.587 0.000 2.085 106 E HA -0.180 4.169 4.350 -0.000 0.000 0.194 106 E C 1.811 178.224 176.600 -0.310 0.000 0.994 106 E CA 1.238 57.425 56.400 -0.355 0.000 0.801 106 E CB -0.589 28.983 29.700 -0.213 0.000 0.743 106 E HN 0.077 nan 8.360 nan 0.000 0.453 107 L N 0.558 121.583 121.223 -0.330 0.000 2.109 107 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 107 L C 2.542 179.219 176.870 -0.322 0.000 1.086 107 L CA 1.010 55.699 54.840 -0.252 0.000 0.760 107 L CB -0.946 40.992 42.059 -0.201 0.000 0.910 107 L HN 0.150 nan 8.230 nan 0.000 0.437 108 L N -1.081 119.836 121.223 -0.511 0.000 2.017 108 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 108 L C 2.634 179.410 176.870 -0.156 0.000 1.073 108 L CA 1.347 55.925 54.840 -0.436 0.000 0.745 108 L CB -0.747 40.821 42.059 -0.818 0.000 0.894 108 L HN 0.252 nan 8.230 nan 0.000 0.432 109 A N -0.149 122.502 122.820 -0.281 0.000 1.902 109 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 109 A C 2.508 180.066 177.584 -0.044 0.000 1.181 109 A CA 1.701 53.705 52.037 -0.054 0.000 0.623 109 A CB -0.780 18.170 19.000 -0.083 0.000 0.818 109 A HN 0.413 nan 8.150 nan 0.000 0.443 110 A N -0.333 122.431 122.820 -0.094 0.000 1.978 110 A HA 0.181 4.501 4.320 -0.000 0.000 0.220 110 A C 2.184 179.696 177.584 -0.120 0.000 1.170 110 A CA 1.839 53.867 52.037 -0.014 0.000 0.636 110 A CB -0.712 18.297 19.000 0.015 0.000 0.810 110 A HN 1.146 nan 8.150 nan 0.000 0.448 111 A N -2.036 120.503 122.820 -0.469 0.000 2.302 111 A HA 0.445 4.765 4.320 -0.000 0.000 0.219 111 A C 1.601 178.939 177.584 -0.411 0.000 1.243 111 A CA 1.072 52.418 52.037 -1.151 0.000 0.856 111 A CB -0.872 17.546 19.000 -0.971 0.000 0.893 111 A HN 1.834 nan 8.150 nan 0.000 0.491 112 G N -1.883 106.875 108.800 -0.069 0.000 2.179 112 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 112 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 112 G C -0.024 174.828 174.900 -0.080 0.000 0.990 112 G CA -0.079 44.995 45.100 -0.043 0.000 0.646 112 G HN 0.345 nan 8.290 nan 0.000 0.517 113 F N 0.910 120.931 119.950 0.118 0.000 2.385 113 F HA 0.701 5.228 4.527 -0.000 0.000 0.336 113 F C 0.675 176.600 175.800 0.208 0.000 1.100 113 F CA -0.908 57.138 58.000 0.077 0.000 1.116 113 F CB 0.941 39.954 39.000 0.022 0.000 1.166 113 F HN 0.179 nan 8.300 nan 0.000 0.511 114 F N -0.451 119.653 119.950 0.256 0.000 2.561 114 F HA 0.466 4.993 4.527 -0.000 0.000 0.321 114 F C -0.563 175.114 175.800 -0.204 0.000 1.065 114 F CA -1.261 56.728 58.000 -0.018 0.000 0.934 114 F CB 0.762 39.718 39.000 -0.073 0.000 1.215 114 F HN 0.471 nan 8.300 nan 0.000 0.471 115 H N 1.218 119.877 119.070 -0.684 0.000 2.646 115 H HA 0.140 4.695 4.556 -0.000 0.000 0.325 115 H C 0.811 176.114 175.328 -0.041 0.000 1.075 115 H CA 0.373 56.089 56.048 -0.553 0.000 1.421 115 H CB 1.795 31.028 29.762 -0.883 0.000 1.461 115 H HN 0.990 nan 8.280 nan 0.000 0.525 116 T N 0.922 115.342 114.554 -0.223 0.000 3.085 116 T HA 0.099 4.449 4.350 -0.000 0.000 0.263 116 T C 1.465 175.928 174.700 -0.395 0.000 1.127 116 T CA 0.572 62.609 62.100 -0.105 0.000 1.103 116 T CB 0.137 69.031 68.868 0.043 0.000 0.921 116 T HN 0.867 nan 8.240 nan 0.000 0.510 117 G N 0.724 108.855 108.800 -1.115 0.000 2.175 117 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.244 117 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.244 117 G C -0.207 174.220 174.900 -0.788 0.000 0.982 117 G CA 0.015 44.535 45.100 -0.968 0.000 0.641 117 G HN 0.775 nan 8.290 nan 0.000 0.527 118 H N 0.171 119.071 119.070 -0.282 0.000 2.646 118 H HA 0.587 5.143 4.556 -0.000 0.000 0.328 118 H C 0.733 176.087 175.328 0.045 0.000 0.998 118 H CA -0.291 55.716 56.048 -0.067 0.000 1.225 118 H CB 1.333 31.061 29.762 -0.057 0.000 1.457 118 H HN 0.348 nan 8.280 nan 0.000 0.505 119 Q N 0.910 120.789 119.800 0.131 0.000 1.640 119 Q HA -0.281 4.059 4.340 -0.000 0.000 0.401 119 Q C 0.403 176.431 176.000 0.048 0.000 0.902 119 Q CA 1.910 57.740 55.803 0.045 0.000 0.738 119 Q CB -0.632 28.120 28.738 0.022 0.000 4.166 119 Q HN 0.924 nan 8.270 nan 0.000 0.686 120 D N 0.213 120.581 120.400 -0.054 0.000 2.615 120 D HA 0.175 4.814 4.640 -0.000 0.000 0.236 120 D C -0.768 175.757 176.300 0.376 0.000 1.233 120 D CA -0.108 53.799 54.000 -0.156 0.000 0.829 120 D CB -0.057 40.519 40.800 -0.373 0.000 1.024 120 D HN 0.264 nan 8.370 nan 0.000 0.490 121 K N 0.340 120.949 120.400 0.348 0.000 2.298 121 K HA 0.394 4.714 4.320 -0.000 0.000 0.280 121 K C 0.156 176.958 176.600 0.337 0.000 1.032 121 K CA -0.556 55.901 56.287 0.282 0.000 0.958 121 K CB 1.968 34.549 32.500 0.134 0.000 0.978 121 K HN 0.128 nan 8.250 nan 0.000 0.472 122 V N -0.154 119.891 119.914 0.219 0.000 3.040 122 V HA 0.645 4.765 4.120 -0.000 0.000 0.312 122 V C -0.813 175.195 176.094 -0.143 0.000 1.115 122 V CA -1.181 61.142 62.300 0.037 0.000 0.998 122 V CB 2.128 34.016 31.823 0.108 0.000 1.042 122 V HN 0.729 nan 8.190 nan 0.000 0.433 123 R N 0.892 121.113 120.500 -0.465 0.000 2.744 123 R HA 0.640 4.979 4.340 -0.000 0.000 0.279 123 R C -1.148 174.956 176.300 -0.327 0.000 0.977 123 R CA -0.440 55.353 56.100 -0.511 0.000 0.906 123 R CB 1.986 31.730 30.300 -0.928 0.000 1.197 123 R HN 1.040 nan 8.270 nan 0.000 0.463 124 C N 3.862 123.098 119.300 -0.108 0.000 2.527 124 C HA 0.205 4.665 4.460 -0.000 0.000 0.396 124 C C 2.025 177.119 174.990 0.174 0.000 1.289 124 C CA -0.583 58.363 59.018 -0.120 0.000 2.047 124 C CB -0.873 26.700 27.740 -0.278 0.000 2.568 124 C HN 0.935 nan 8.230 nan 0.000 0.573 125 F N 3.921 124.011 119.950 0.234 0.000 2.216 125 F HA 0.034 4.561 4.527 -0.000 0.000 0.300 125 F C 1.446 177.399 175.800 0.255 0.000 1.085 125 F CA 1.232 59.437 58.000 0.342 0.000 1.326 125 F CB -0.769 38.272 39.000 0.068 0.000 1.027 125 F HN 0.601 nan 8.300 nan 0.000 0.497 126 F N 1.534 120.862 119.950 -1.037 0.000 2.092 126 F HA -0.060 4.467 4.527 -0.000 0.000 0.286 126 F C 2.658 178.352 175.800 -0.177 0.000 1.116 126 F CA 1.660 59.217 58.000 -0.739 0.000 1.185 126 F CB -0.641 37.866 39.000 -0.822 0.000 1.034 126 F HN 0.215 nan 8.300 nan 0.000 0.479 127 C N -1.786 117.634 119.300 0.200 0.000 2.618 127 C HA 0.160 4.620 4.460 -0.000 0.000 0.264 127 C C 1.169 176.220 174.990 0.102 0.000 1.334 127 C CA -0.323 58.802 59.018 0.178 0.000 1.731 127 C CB -1.891 25.980 27.740 0.218 0.000 1.852 127 C HN 0.682 nan 8.230 nan 0.000 0.566 128 Y N 1.416 121.669 120.300 -0.079 0.000 4.409 128 Y HA -0.153 4.397 4.550 -0.000 0.000 0.228 128 Y C 0.961 176.718 175.900 -0.239 0.000 1.108 128 Y CA 0.444 58.502 58.100 -0.071 0.000 1.955 128 Y CB -1.483 36.971 38.460 -0.010 0.000 1.615 128 Y HN 0.625 nan 8.280 nan 0.000 0.665 129 G N 0.933 109.408 108.800 -0.543 0.000 2.365 129 G HA2 0.450 4.410 3.960 -0.000 0.000 0.249 129 G HA3 0.450 4.410 3.960 -0.000 0.000 0.249 129 G C 0.579 175.136 174.900 -0.572 0.000 1.288 129 G CA 0.148 44.464 45.100 -1.307 0.000 0.887 129 G HN 0.874 nan 8.290 nan 0.000 0.524 130 G N 1.213 109.868 108.800 -0.242 0.000 2.335 130 G HA2 0.565 4.525 3.960 -0.000 0.000 0.314 130 G HA3 0.565 4.525 3.960 -0.000 0.000 0.314 130 G C -0.411 174.504 174.900 0.026 0.000 1.129 130 G CA -0.543 44.500 45.100 -0.094 0.000 0.912 130 G HN 0.590 nan 8.290 nan 0.000 0.443 131 L N 1.458 122.672 121.223 -0.016 0.000 2.354 131 L HA 0.738 5.078 4.340 -0.000 0.000 0.264 131 L C 0.024 176.803 176.870 -0.152 0.000 1.008 131 L CA -0.894 53.821 54.840 -0.209 0.000 0.819 131 L CB 2.522 44.373 42.059 -0.346 0.000 1.339 131 L HN 0.799 nan 8.230 nan 0.000 0.420 132 Q N -0.616 118.953 119.800 -0.384 0.000 2.814 132 Q HA 0.394 4.734 4.340 -0.000 0.000 0.322 132 Q C -0.869 174.918 176.000 -0.355 0.000 0.861 132 Q CA -0.758 54.925 55.803 -0.200 0.000 0.773 132 Q CB 1.768 30.470 28.738 -0.061 0.000 1.423 132 Q HN 0.467 nan 8.270 nan 0.000 0.495 133 S N -0.709 114.925 115.700 -0.110 0.000 3.628 133 S HA -0.170 4.300 4.470 -0.000 0.000 0.373 133 S C -0.943 173.605 174.600 -0.087 0.000 0.968 133 S CA 0.884 59.033 58.200 -0.085 0.000 1.215 133 S CB -1.757 61.372 63.200 -0.118 0.000 0.912 133 S HN 0.435 nan 8.310 nan 0.000 0.495 134 W N 1.943 123.243 121.300 -0.001 0.000 2.216 134 W HA 0.442 5.102 4.660 -0.000 0.000 0.326 134 W C 0.906 177.443 176.519 0.030 0.000 1.319 134 W CA -0.227 57.139 57.345 0.036 0.000 1.213 134 W CB 0.449 29.968 29.460 0.099 0.000 1.171 134 W HN 0.156 nan 8.180 nan 0.000 0.557 135 K N 2.170 122.723 120.400 0.254 0.000 2.208 135 K HA 0.395 4.715 4.320 -0.000 0.000 0.247 135 K C -0.065 176.636 176.600 0.169 0.000 0.953 135 K CA -1.422 54.958 56.287 0.156 0.000 0.837 135 K CB 1.564 34.118 32.500 0.089 0.000 1.131 135 K HN 0.334 nan 8.250 nan 0.000 0.431 136 R N 0.536 121.106 120.500 0.116 0.000 2.504 136 R HA -0.050 4.289 4.340 -0.000 0.000 0.291 136 R C 0.553 176.915 176.300 0.103 0.000 0.974 136 R CA 1.713 57.873 56.100 0.100 0.000 1.077 136 R CB -0.316 30.025 30.300 0.068 0.000 0.926 136 R HN 0.902 nan 8.270 nan 0.000 0.407 137 G N 2.945 111.809 108.800 0.107 0.000 2.176 137 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.253 137 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.253 137 G C -0.399 174.586 174.900 0.142 0.000 0.979 137 G CA 0.222 45.385 45.100 0.106 0.000 0.641 137 G HN 0.704 nan 8.290 nan 0.000 0.530 138 D N 0.942 121.458 120.400 0.194 0.000 2.455 138 D HA 0.427 5.067 4.640 -0.000 0.000 0.241 138 D C 0.114 176.585 176.300 0.285 0.000 1.138 138 D CA 0.330 54.492 54.000 0.270 0.000 0.877 138 D CB 1.099 42.151 40.800 0.419 0.000 1.187 138 D HN 0.314 nan 8.370 nan 0.000 0.451 139 D N 2.144 122.724 120.400 0.299 0.000 2.373 139 D HA 0.241 4.881 4.640 -0.000 0.000 0.227 139 D C -1.837 174.715 176.300 0.420 0.000 1.091 139 D CA -2.029 52.154 54.000 0.305 0.000 0.840 139 D CB 1.564 42.543 40.800 0.299 0.000 1.060 139 D HN -0.051 nan 8.370 nan 0.000 0.502 140 P HA -0.131 nan 4.420 nan 0.000 0.216 140 P C 0.907 178.559 177.300 0.587 0.000 1.153 140 P CA 1.189 64.542 63.100 0.422 0.000 0.858 140 P CB 0.073 31.805 31.700 0.052 0.000 0.789 141 W N -0.444 121.140 121.300 0.472 0.000 2.355 141 W HA -0.160 4.500 4.660 -0.000 0.000 0.309 141 W C 2.484 179.354 176.519 0.584 0.000 1.206 141 W CA 1.436 59.056 57.345 0.458 0.000 1.284 141 W CB -1.405 28.168 29.460 0.189 0.000 1.145 141 W HN -0.100 nan 8.180 nan 0.000 0.502 142 T N 0.051 115.058 114.554 0.754 0.000 2.746 142 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 142 T C 1.445 176.356 174.700 0.351 0.000 1.039 142 T CA 1.457 63.855 62.100 0.497 0.000 1.142 142 T CB -0.297 68.774 68.868 0.339 0.000 0.866 142 T HN 0.059 nan 8.240 nan 0.000 0.444 143 E N 0.618 121.079 120.200 0.435 0.000 2.106 143 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 143 E C 1.953 178.870 176.600 0.529 0.000 0.984 143 E CA 1.065 57.702 56.400 0.395 0.000 0.806 143 E CB -0.489 29.438 29.700 0.378 0.000 0.750 143 E HN 0.689 nan 8.360 nan 0.000 0.458 144 H N 0.239 119.696 119.070 0.644 0.000 2.319 144 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 144 H C 1.957 177.560 175.328 0.459 0.000 1.092 144 H CA 1.533 58.015 56.048 0.724 0.000 1.302 144 H CB 0.210 30.407 29.762 0.725 0.000 1.373 144 H HN 0.198 nan 8.280 nan 0.000 0.497 145 A N 0.544 123.673 122.820 0.515 0.000 1.968 145 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 145 A C 2.210 179.803 177.584 0.016 0.000 1.169 145 A CA 1.297 53.478 52.037 0.239 0.000 0.638 145 A CB -0.350 18.727 19.000 0.129 0.000 0.812 145 A HN 0.409 nan 8.150 nan 0.000 0.446 146 K N -1.514 118.827 120.400 -0.098 0.000 2.057 146 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 146 K C 1.625 177.870 176.600 -0.591 0.000 1.050 146 K CA 1.688 57.714 56.287 -0.436 0.000 0.935 146 K CB -0.199 31.918 32.500 -0.639 0.000 0.715 146 K HN 0.702 nan 8.250 nan 0.000 0.439 147 W N -0.990 120.136 121.300 -0.290 0.000 2.735 147 W HA 0.169 4.829 4.660 -0.000 0.000 0.264 147 W C 0.091 176.194 176.519 -0.694 0.000 1.233 147 W CA -0.617 56.318 57.345 -0.684 0.000 1.408 147 W CB 0.536 29.246 29.460 -1.250 0.000 1.038 147 W HN -0.129 nan 8.180 nan 0.000 0.603 148 F N 0.901 121.110 119.950 0.431 0.000 2.542 148 F HA 0.346 4.873 4.527 -0.000 0.000 0.323 148 F C -1.797 174.177 175.800 0.290 0.000 1.411 148 F CA -3.092 55.130 58.000 0.370 0.000 1.124 148 F CB -0.202 39.070 39.000 0.454 0.000 1.331 148 F HN -0.271 nan 8.300 nan 0.000 0.560 149 P HA -0.131 nan 4.420 nan 0.000 0.220 149 P C 1.232 178.634 177.300 0.169 0.000 1.148 149 P CA 1.279 64.486 63.100 0.178 0.000 0.803 149 P CB 0.170 31.926 31.700 0.093 0.000 0.782 150 S N -1.888 113.931 115.700 0.197 0.000 2.605 150 S HA 0.046 4.516 4.470 -0.000 0.000 0.217 150 S C 0.868 175.565 174.600 0.161 0.000 0.958 150 S CA -0.600 57.693 58.200 0.155 0.000 0.919 150 S CB -1.674 61.615 63.200 0.149 0.000 0.780 150 S HN 0.184 nan 8.310 nan 0.000 0.507 151 C N 2.488 121.910 119.300 0.203 0.000 2.648 151 C HA 0.246 4.706 4.460 -0.000 0.000 0.415 151 C C 1.757 176.727 174.990 -0.034 0.000 1.366 151 C CA -0.091 59.032 59.018 0.175 0.000 1.756 151 C CB -0.581 27.331 27.740 0.286 0.000 2.549 151 C HN 0.709 nan 8.230 nan 0.000 0.597 152 Q N 3.083 122.742 119.800 -0.235 0.000 2.172 152 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 152 Q C 1.525 177.225 176.000 -0.499 0.000 0.964 152 Q CA 1.562 57.117 55.803 -0.413 0.000 0.855 152 Q CB -0.084 28.365 28.738 -0.483 0.000 0.918 152 Q HN 0.976 nan 8.270 nan 0.000 0.444 153 F N 1.057 120.511 119.950 -0.827 0.000 2.113 153 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 153 F C 1.826 177.550 175.800 -0.126 0.000 1.103 153 F CA 0.922 58.682 58.000 -0.400 0.000 1.248 153 F CB -0.383 38.456 39.000 -0.269 0.000 0.999 153 F HN 0.070 nan 8.300 nan 0.000 0.475 154 L N 0.772 121.850 121.223 -0.243 0.000 1.990 154 L HA -0.239 4.101 4.340 -0.000 0.000 0.213 154 L C 2.157 178.862 176.870 -0.274 0.000 1.072 154 L CA 2.074 56.759 54.840 -0.259 0.000 0.755 154 L CB -1.132 40.780 42.059 -0.245 0.000 0.889 154 L HN 0.302 nan 8.230 nan 0.000 0.432 155 L N -0.992 120.118 121.223 -0.189 0.000 2.046 155 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 155 L C 2.828 179.581 176.870 -0.195 0.000 1.077 155 L CA 1.342 56.096 54.840 -0.142 0.000 0.747 155 L CB -0.496 41.514 42.059 -0.081 0.000 0.896 155 L HN 0.260 nan 8.230 nan 0.000 0.432 156 R N -0.637 119.724 120.500 -0.232 0.000 2.081 156 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 156 R C 2.468 178.601 176.300 -0.278 0.000 1.131 156 R CA 1.722 57.696 56.100 -0.209 0.000 0.960 156 R CB -0.212 29.990 30.300 -0.164 0.000 0.856 156 R HN 0.326 nan 8.270 nan 0.000 0.436 157 S N 0.323 115.757 115.700 -0.443 0.000 2.348 157 S HA 0.001 4.471 4.470 -0.000 0.000 0.219 157 S C 1.615 175.859 174.600 -0.593 0.000 1.033 157 S CA 0.852 58.724 58.200 -0.548 0.000 0.974 157 S CB 0.123 62.831 63.200 -0.820 0.000 0.868 157 S HN 0.172 nan 8.310 nan 0.000 0.459 158 K N 0.605 120.612 120.400 -0.654 0.000 2.354 158 K HA 0.325 4.645 4.320 -0.000 0.000 0.194 158 K C 0.980 177.394 176.600 -0.311 0.000 1.045 158 K CA 0.550 56.438 56.287 -0.666 0.000 1.026 158 K CB 0.149 32.112 32.500 -0.895 0.000 0.866 158 K HN 0.429 nan 8.250 nan 0.000 0.530 159 G N 1.477 110.159 108.800 -0.198 0.000 2.712 159 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.686 159 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.686 159 G C 0.195 175.097 174.900 0.004 0.000 1.321 159 G CA -0.111 44.937 45.100 -0.087 0.000 0.813 159 G HN 0.164 nan 8.290 nan 0.000 0.599 160 R N -0.085 120.415 120.500 -0.001 0.000 2.092 160 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 160 R C 2.092 178.425 176.300 0.056 0.000 1.119 160 R CA 1.962 58.076 56.100 0.024 0.000 0.970 160 R CB -0.254 30.043 30.300 -0.006 0.000 0.864 160 R HN 0.626 nan 8.270 nan 0.000 0.440 161 D N -0.134 120.290 120.400 0.040 0.000 2.123 161 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 161 D C 1.428 177.793 176.300 0.108 0.000 0.992 161 D CA 1.053 55.086 54.000 0.055 0.000 0.833 161 D CB -0.279 40.538 40.800 0.028 0.000 0.954 161 D HN 0.162 nan 8.370 nan 0.000 0.455 162 F N 1.077 121.010 119.950 -0.029 0.000 2.102 162 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 162 F C 2.094 177.892 175.800 -0.003 0.000 1.105 162 F CA 1.115 59.095 58.000 -0.034 0.000 1.239 162 F CB -0.342 38.603 39.000 -0.092 0.000 0.991 162 F HN -0.174 nan 8.300 nan 0.000 0.474 163 V N 0.354 120.268 119.914 -0.000 0.000 2.358 163 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 163 V C 2.583 178.618 176.094 -0.098 0.000 1.047 163 V CA 2.238 64.490 62.300 -0.080 0.000 1.035 163 V CB -1.101 30.761 31.823 0.065 0.000 0.658 163 V HN 0.525 nan 8.190 nan 0.000 0.452 164 H N -0.118 118.891 119.070 -0.101 0.000 2.353 164 H HA -0.163 4.392 4.556 -0.000 0.000 0.300 164 H C 2.611 177.861 175.328 -0.129 0.000 1.090 164 H CA 1.986 57.980 56.048 -0.090 0.000 1.327 164 H CB 0.039 29.769 29.762 -0.053 0.000 1.383 164 H HN 0.447 nan 8.280 nan 0.000 0.508 165 S N -0.373 115.276 115.700 -0.085 0.000 2.368 165 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 165 S C 2.364 176.800 174.600 -0.274 0.000 1.030 165 S CA 1.277 59.383 58.200 -0.157 0.000 0.999 165 S CB -0.456 62.679 63.200 -0.109 0.000 0.844 165 S HN 0.266 nan 8.310 nan 0.000 0.459 166 V N 2.039 121.724 119.914 -0.382 0.000 2.427 166 V HA -0.112 4.008 4.120 -0.000 0.000 0.248 166 V C 2.775 178.690 176.094 -0.298 0.000 1.051 166 V CA 1.603 63.677 62.300 -0.376 0.000 1.048 166 V CB -0.615 30.913 31.823 -0.492 0.000 0.666 166 V HN 0.498 nan 8.190 nan 0.000 0.456 167 Q N -0.250 119.379 119.800 -0.285 0.000 2.119 167 Q HA -0.197 4.143 4.340 -0.000 0.000 0.201 167 Q C 2.240 178.089 176.000 -0.252 0.000 0.972 167 Q CA 1.379 57.030 55.803 -0.254 0.000 0.847 167 Q CB -0.180 28.424 28.738 -0.223 0.000 0.903 167 Q HN 0.707 nan 8.270 nan 0.000 0.433 168 E N 0.533 120.542 120.200 -0.318 0.000 2.058 168 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 168 E C 0.697 177.152 176.600 -0.241 0.000 0.997 168 E CA 1.385 57.624 56.400 -0.269 0.000 0.801 168 E CB -0.087 29.445 29.700 -0.279 0.000 0.746 168 E HN 0.351 nan 8.360 nan 0.000 0.450 169 T N 1.296 115.690 114.554 -0.267 0.000 3.462 169 T HA 0.041 4.391 4.350 -0.000 0.000 0.257 169 T C 0.023 174.531 174.700 -0.320 0.000 1.015 169 T CA -0.650 61.253 62.100 -0.328 0.000 1.135 169 T CB -0.610 68.110 68.868 -0.247 0.000 1.061 169 T HN 0.149 nan 8.240 nan 0.000 0.772 170 H N 0.000 118.981 119.070 -0.149 0.000 2.539 170 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 170 H CA 0.000 55.951 56.048 -0.161 0.000 1.023 170 H CB 0.000 29.687 29.762 -0.125 0.000 1.292 170 H HN 0.000 nan 8.280 nan 0.000 0.496