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_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 0.018 0.000 1.274 71 A CA 0.000 52.047 52.037 0.017 0.000 0.836 71 A CB 0.000 19.011 19.000 0.017 0.000 0.831 72 G N 0.158 108.971 108.800 0.022 0.000 3.387 72 G HA2 0.609 4.569 3.960 0.000 0.000 0.195 72 G HA3 0.609 4.569 3.960 0.000 0.000 0.195 72 G C 0.752 175.667 174.900 0.025 0.000 1.853 72 G CA 0.690 45.803 45.100 0.022 0.000 0.879 72 G HN 1.592 nan 8.290 nan 0.000 0.651 73 A N -0.301 122.536 122.820 0.028 0.000 2.406 73 A HA 0.563 4.883 4.320 0.000 0.000 0.243 73 A C 0.632 178.238 177.584 0.037 0.000 1.082 73 A CA 0.791 52.847 52.037 0.031 0.000 0.786 73 A CB -0.201 18.819 19.000 0.033 0.000 1.029 73 A HN 1.225 nan 8.150 nan 0.000 0.495 74 T N -0.494 114.084 114.554 0.040 0.000 2.912 74 T HA 0.558 4.908 4.350 0.000 0.000 0.288 74 T C -0.320 174.415 174.700 0.058 0.000 1.030 74 T CA -0.925 61.203 62.100 0.047 0.000 1.020 74 T CB 0.754 69.648 68.868 0.043 0.000 1.056 74 T HN 0.335 nan 8.240 nan 0.000 0.480 75 L N 2.938 124.205 121.223 0.072 0.000 2.559 75 L HA 0.238 4.578 4.340 0.000 0.000 0.274 75 L C 0.948 177.875 176.870 0.095 0.000 1.205 75 L CA 0.481 55.377 54.840 0.094 0.000 0.907 75 L CB -0.061 42.069 42.059 0.119 0.000 1.153 75 L HN 0.885 nan 8.230 nan 0.000 0.490 76 S N 4.487 120.239 115.700 0.087 0.000 2.579 76 S HA 0.202 4.672 4.470 0.000 0.000 0.275 76 S C 1.295 175.969 174.600 0.124 0.000 1.345 76 S CA -0.462 57.784 58.200 0.076 0.000 1.031 76 S CB 0.657 63.879 63.200 0.037 0.000 0.892 76 S HN 0.483 nan 8.310 nan 0.000 0.529 77 R N 0.756 121.327 120.500 0.118 0.000 2.300 77 R HA 0.121 4.461 4.340 0.000 0.000 0.199 77 R C 1.136 177.535 176.300 0.165 0.000 0.920 77 R CA -0.047 56.176 56.100 0.206 0.000 1.046 77 R CB 0.098 30.494 30.300 0.160 0.000 0.984 77 R HN 0.677 nan 8.270 nan 0.000 0.493 78 G N 2.835 111.626 108.800 -0.014 0.000 2.380 78 G HA2 0.245 4.205 3.960 0.000 0.000 0.262 78 G HA3 0.245 4.205 3.960 0.000 0.000 0.262 78 G C -2.417 172.159 174.900 -0.540 0.000 1.243 78 G CA -0.890 44.122 45.100 -0.146 0.000 0.865 78 G HN -0.064 nan 8.290 nan 0.000 0.513 79 P HA 0.204 nan 4.420 nan 0.000 0.269 79 P C 0.802 177.858 177.300 -0.405 0.000 1.209 79 P CA -0.040 62.504 63.100 -0.927 0.000 0.776 79 P CB 1.267 32.830 31.700 -0.228 0.000 0.876 80 A N 2.558 125.177 122.820 -0.334 0.000 1.898 80 A HA -0.091 4.229 4.320 0.000 0.000 0.216 80 A C 0.748 178.322 177.584 -0.017 0.000 1.181 80 A CA 1.360 53.296 52.037 -0.168 0.000 0.620 80 A CB -0.764 18.172 19.000 -0.105 0.000 0.819 80 A HN 0.505 nan 8.150 nan 0.000 0.442 81 F N -0.074 119.879 119.950 0.005 0.000 2.564 81 F HA 0.473 5.000 4.527 0.000 0.000 0.361 81 F C -2.456 173.405 175.800 0.100 0.000 1.161 81 F CA -3.431 54.595 58.000 0.042 0.000 1.198 81 F CB 1.345 40.399 39.000 0.091 0.000 1.424 81 F HN -0.025 nan 8.300 nan 0.000 0.517 82 P HA -0.114 nan 4.420 nan 0.000 0.216 82 P C 1.856 179.219 177.300 0.104 0.000 1.153 82 P CA 1.938 65.172 63.100 0.222 0.000 0.858 82 P CB 0.153 31.933 31.700 0.132 0.000 0.789 83 G N -0.471 108.409 108.800 0.134 0.000 2.503 83 G HA2 -0.261 3.700 3.960 0.000 0.000 0.221 83 G HA3 -0.261 3.700 3.960 0.000 0.000 0.221 83 G C 1.246 175.917 174.900 -0.380 0.000 1.131 83 G CA 0.884 45.933 45.100 -0.085 0.000 0.756 83 G HN 0.186 nan 8.290 nan 0.000 0.572 84 M N 1.625 120.846 119.600 -0.632 0.000 2.581 84 M HA 0.181 4.661 4.480 0.000 0.000 0.224 84 M C 2.381 178.250 176.300 -0.719 0.000 1.171 84 M CA 0.008 54.895 55.300 -0.687 0.000 0.993 84 M CB -0.196 31.834 32.600 -0.949 0.000 1.685 84 M HN 0.229 nan 8.290 nan 0.000 0.479 85 G N -0.065 108.320 108.800 -0.692 0.000 2.471 85 G HA2 -0.120 3.840 3.960 0.000 0.000 0.219 85 G HA3 -0.120 3.840 3.960 0.000 0.000 0.219 85 G C 0.848 175.347 174.900 -0.669 0.000 1.125 85 G CA 0.284 44.757 45.100 -1.046 0.000 0.775 85 G HN 0.491 nan 8.290 nan 0.000 0.548 86 S N 0.156 115.605 115.700 -0.418 0.000 2.455 86 S HA 0.132 4.603 4.470 0.000 0.000 0.278 86 S C 1.248 175.694 174.600 -0.257 0.000 1.216 86 S CA -0.158 57.883 58.200 -0.266 0.000 1.055 86 S CB 1.109 64.199 63.200 -0.184 0.000 0.939 86 S HN 0.482 nan 8.310 nan 0.000 0.494 87 E N 3.330 123.419 120.200 -0.184 0.000 2.110 87 E HA -0.198 4.152 4.350 0.000 0.000 0.193 87 E C 1.656 178.216 176.600 -0.068 0.000 0.988 87 E CA 1.262 57.595 56.400 -0.112 0.000 0.804 87 E CB -0.063 29.613 29.700 -0.040 0.000 0.745 87 E HN 0.931 nan 8.360 nan 0.000 0.458 88 E N 0.275 120.436 120.200 -0.066 0.000 2.070 88 E HA -0.216 4.134 4.350 0.000 0.000 0.197 88 E C 2.204 178.776 176.600 -0.046 0.000 1.004 88 E CA 1.167 57.541 56.400 -0.044 0.000 0.805 88 E CB -0.031 29.642 29.700 -0.045 0.000 0.744 88 E HN 0.325 nan 8.360 nan 0.000 0.451 89 L N 0.075 121.243 121.223 -0.091 0.000 2.093 89 L HA -0.144 4.196 4.340 0.000 0.000 0.208 89 L C 2.715 179.534 176.870 -0.084 0.000 1.085 89 L CA 0.961 55.736 54.840 -0.109 0.000 0.755 89 L CB -0.387 41.561 42.059 -0.185 0.000 0.904 89 L HN 0.126 nan 8.230 nan 0.000 0.435 90 R N -0.100 120.355 120.500 -0.075 0.000 2.081 90 R HA -0.156 4.184 4.340 0.000 0.000 0.235 90 R C 2.293 178.712 176.300 0.199 0.000 1.131 90 R CA 1.129 57.256 56.100 0.045 0.000 0.960 90 R CB -0.415 29.920 30.300 0.059 0.000 0.856 90 R HN 0.336 nan 8.270 nan 0.000 0.436 91 L N 0.602 121.912 121.223 0.144 0.000 2.017 91 L HA -0.161 4.179 4.340 0.000 0.000 0.208 91 L C 2.388 179.397 176.870 0.232 0.000 1.073 91 L CA 1.598 56.548 54.840 0.184 0.000 0.745 91 L CB -0.528 41.556 42.059 0.042 0.000 0.894 91 L HN 0.225 nan 8.230 nan 0.000 0.432 92 A N -0.299 122.599 122.820 0.130 0.000 2.024 92 A HA -0.236 4.084 4.320 0.000 0.000 0.220 92 A C 2.369 180.085 177.584 0.220 0.000 1.164 92 A CA 1.822 53.939 52.037 0.133 0.000 0.643 92 A CB -0.731 18.297 19.000 0.046 0.000 0.806 92 A HN 0.686 nan 8.150 nan 0.000 0.451 93 S N -1.193 114.601 115.700 0.157 0.000 2.469 93 S HA -0.058 4.412 4.470 0.000 0.000 0.238 93 S C 1.009 175.644 174.600 0.058 0.000 0.998 93 S CA 0.829 59.104 58.200 0.125 0.000 0.957 93 S CB -0.721 62.462 63.200 -0.029 0.000 0.764 93 S HN 0.403 nan 8.310 nan 0.000 0.514 94 F N 2.119 122.157 119.950 0.147 0.000 2.663 94 F HA 0.266 4.793 4.527 0.000 0.000 0.299 94 F C 1.549 177.406 175.800 0.095 0.000 1.143 94 F CA -1.067 56.950 58.000 0.029 0.000 1.387 94 F CB -0.779 38.062 39.000 -0.265 0.000 1.019 94 F HN 0.345 nan 8.300 nan 0.000 0.523 95 Y N -0.831 119.602 120.300 0.221 0.000 2.207 95 Y HA -0.194 4.356 4.550 0.000 0.000 0.287 95 Y C 1.133 177.144 175.900 0.185 0.000 1.156 95 Y CA 1.509 59.708 58.100 0.165 0.000 1.182 95 Y CB -0.587 37.934 38.460 0.102 0.000 0.979 95 Y HN 0.054 nan 8.280 nan 0.000 0.521 96 D N 0.096 120.167 120.400 -0.549 0.000 2.755 96 D HA 0.026 4.666 4.640 0.000 0.000 0.257 96 D C -0.676 175.628 176.300 0.005 0.000 1.291 96 D CA -0.434 53.394 54.000 -0.287 0.000 0.836 96 D CB -0.404 40.089 40.800 -0.511 0.000 1.059 96 D HN 0.466 nan 8.370 nan 0.000 0.486 97 W N 2.164 123.387 121.300 -0.129 0.000 2.210 97 W HA 0.216 4.876 4.660 0.000 0.000 0.330 97 W C -2.270 174.191 176.519 -0.096 0.000 1.334 97 W CA -1.688 55.545 57.345 -0.187 0.000 1.227 97 W CB 0.693 30.112 29.460 -0.068 0.000 1.178 97 W HN 0.083 nan 8.180 nan 0.000 0.560 98 P HA -0.040 nan 4.420 nan 0.000 0.269 98 P C 0.736 177.808 177.300 -0.380 0.000 1.209 98 P CA 0.263 63.103 63.100 -0.434 0.000 0.776 98 P CB 0.733 32.138 31.700 -0.492 0.000 0.876 99 L N 1.180 122.291 121.223 -0.187 0.000 2.291 99 L HA -0.084 4.256 4.340 0.000 0.000 0.214 99 L C 1.966 178.765 176.870 -0.118 0.000 1.120 99 L CA 1.522 56.296 54.840 -0.111 0.000 0.799 99 L CB -1.027 40.998 42.059 -0.056 0.000 0.925 99 L HN 0.477 nan 8.230 nan 0.000 0.446 100 T N -2.501 111.963 114.554 -0.150 0.000 3.118 100 T HA 0.190 4.540 4.350 0.000 0.000 0.260 100 T C 0.875 175.487 174.700 -0.147 0.000 1.139 100 T CA 0.250 62.278 62.100 -0.121 0.000 1.085 100 T CB -0.186 68.619 68.868 -0.105 0.000 0.934 100 T HN 0.204 nan 8.240 nan 0.000 0.518 101 A N 1.761 124.419 122.820 -0.270 0.000 2.354 101 A HA 0.471 4.791 4.320 0.000 0.000 0.281 101 A C 0.357 177.915 177.584 -0.044 0.000 1.174 101 A CA -0.725 51.150 52.037 -0.269 0.000 0.828 101 A CB 0.180 18.672 19.000 -0.846 0.000 1.099 101 A HN 0.415 nan 8.150 nan 0.000 0.516 102 E N 1.510 121.745 120.200 0.059 0.000 2.370 102 E HA 0.272 4.622 4.350 0.000 0.000 0.194 102 E C -0.673 175.999 176.600 0.120 0.000 1.057 102 E CA 0.156 56.605 56.400 0.083 0.000 1.011 102 E CB 0.551 30.291 29.700 0.066 0.000 1.132 102 E HN 0.323 nan 8.360 nan 0.000 0.450 103 V N 2.084 122.099 119.914 0.169 0.000 2.487 103 V HA 0.324 4.444 4.120 0.000 0.000 0.298 103 V C -2.372 173.703 176.094 -0.031 0.000 1.028 103 V CA -2.560 59.776 62.300 0.059 0.000 0.860 103 V CB 1.949 33.765 31.823 -0.012 0.000 0.991 103 V HN 0.028 nan 8.190 nan 0.000 0.427 104 P HA 0.193 nan 4.420 nan 0.000 0.268 104 P C -2.158 174.818 177.300 -0.541 0.000 1.204 104 P CA -1.199 61.770 63.100 -0.219 0.000 0.768 104 P CB 0.303 31.912 31.700 -0.152 0.000 0.842 105 P HA -0.214 nan 4.420 nan 0.000 0.217 105 P C 0.983 177.733 177.300 -0.917 0.000 1.148 105 P CA 1.560 63.823 63.100 -1.396 0.000 0.828 105 P CB 0.027 31.091 31.700 -1.060 0.000 0.783 106 E N -0.967 118.941 120.200 -0.488 0.000 2.072 106 E HA -0.139 4.212 4.350 0.000 0.000 0.191 106 E C 1.849 178.293 176.600 -0.259 0.000 0.985 106 E CA 0.795 57.023 56.400 -0.287 0.000 0.801 106 E CB -1.196 28.408 29.700 -0.161 0.000 0.750 106 E HN 0.103 nan 8.360 nan 0.000 0.452 107 L N 0.208 121.260 121.223 -0.284 0.000 2.017 107 L HA -0.136 4.204 4.340 0.000 0.000 0.208 107 L C 2.110 178.783 176.870 -0.328 0.000 1.073 107 L CA 1.544 56.242 54.840 -0.237 0.000 0.745 107 L CB -0.641 41.297 42.059 -0.203 0.000 0.894 107 L HN 0.172 nan 8.230 nan 0.000 0.432 108 L N -1.512 119.403 121.223 -0.513 0.000 2.027 108 L HA -0.170 4.170 4.340 0.000 0.000 0.206 108 L C 2.603 179.362 176.870 -0.185 0.000 1.074 108 L CA 1.205 55.767 54.840 -0.464 0.000 0.745 108 L CB -0.738 40.770 42.059 -0.919 0.000 0.898 108 L HN 0.255 nan 8.230 nan 0.000 0.433 109 A N -0.055 122.601 122.820 -0.273 0.000 1.902 109 A HA -0.175 4.145 4.320 0.000 0.000 0.217 109 A C 2.518 180.071 177.584 -0.052 0.000 1.181 109 A CA 1.686 53.689 52.037 -0.056 0.000 0.623 109 A CB -0.797 18.171 19.000 -0.054 0.000 0.818 109 A HN 0.394 nan 8.150 nan 0.000 0.443 110 A N -0.263 122.508 122.820 -0.082 0.000 1.940 110 A HA 0.167 4.487 4.320 0.000 0.000 0.219 110 A C 2.197 179.733 177.584 -0.081 0.000 1.176 110 A CA 1.866 53.920 52.037 0.028 0.000 0.631 110 A CB -0.766 18.290 19.000 0.093 0.000 0.814 110 A HN 1.158 nan 8.150 nan 0.000 0.446 111 A N -1.937 120.579 122.820 -0.506 0.000 2.302 111 A HA 0.435 4.755 4.320 0.000 0.000 0.219 111 A C 1.653 179.018 177.584 -0.365 0.000 1.243 111 A CA 1.092 52.455 52.037 -1.124 0.000 0.856 111 A CB -0.996 17.421 19.000 -0.972 0.000 0.893 111 A HN 1.865 nan 8.150 nan 0.000 0.491 112 G N -1.857 106.870 108.800 -0.122 0.000 2.176 112 G HA2 -0.238 3.722 3.960 0.000 0.000 0.232 112 G HA3 -0.238 3.722 3.960 0.000 0.000 0.232 112 G C -0.010 174.790 174.900 -0.167 0.000 0.986 112 G CA 0.007 44.996 45.100 -0.185 0.000 0.643 112 G HN 0.377 nan 8.290 nan 0.000 0.522 113 F N 1.015 121.004 119.950 0.066 0.000 2.394 113 F HA 0.682 5.210 4.527 0.000 0.000 0.340 113 F C 0.691 176.580 175.800 0.147 0.000 1.105 113 F CA -0.949 57.060 58.000 0.015 0.000 1.124 113 F CB 0.873 39.828 39.000 -0.075 0.000 1.145 113 F HN 0.187 nan 8.300 nan 0.000 0.505 114 F N -0.314 119.762 119.950 0.209 0.000 2.579 114 F HA 0.475 5.002 4.527 0.000 0.000 0.324 114 F C -0.550 175.133 175.800 -0.196 0.000 1.058 114 F CA -1.292 56.681 58.000 -0.047 0.000 0.944 114 F CB 0.747 39.696 39.000 -0.085 0.000 1.245 114 F HN 0.473 nan 8.300 nan 0.000 0.477 115 H N 1.337 120.004 119.070 -0.671 0.000 2.690 115 H HA 0.133 4.689 4.556 0.000 0.000 0.314 115 H C 0.926 176.245 175.328 -0.015 0.000 1.069 115 H CA 0.301 56.028 56.048 -0.536 0.000 1.436 115 H CB 1.723 30.972 29.762 -0.856 0.000 1.462 115 H HN 1.000 nan 8.280 nan 0.000 0.511 116 T N 0.955 115.476 114.554 -0.054 0.000 2.904 116 T HA 0.071 4.421 4.350 0.000 0.000 0.267 116 T C 1.475 176.090 174.700 -0.142 0.000 1.059 116 T CA 0.967 63.099 62.100 0.054 0.000 1.137 116 T CB 0.152 69.084 68.868 0.107 0.000 0.879 116 T HN 0.856 nan 8.240 nan 0.000 0.467 117 G N 0.331 108.707 108.800 -0.707 0.000 2.336 117 G HA2 -0.122 3.839 3.960 0.000 0.000 0.194 117 G HA3 -0.122 3.839 3.960 0.000 0.000 0.194 117 G C -0.217 174.316 174.900 -0.612 0.000 0.999 117 G CA -0.204 44.433 45.100 -0.771 0.000 0.669 117 G HN 0.741 nan 8.290 nan 0.000 0.482 118 H N 1.323 120.268 119.070 -0.208 0.000 2.519 118 H HA 0.664 5.220 4.556 0.000 0.000 0.316 118 H C 0.847 176.201 175.328 0.043 0.000 1.065 118 H CA 0.150 56.166 56.048 -0.052 0.000 1.264 118 H CB 1.292 31.035 29.762 -0.033 0.000 1.413 118 H HN 0.408 nan 8.280 nan 0.000 0.465 119 Q N 1.076 120.947 119.800 0.118 0.000 1.669 119 Q HA -0.276 4.064 4.340 0.000 0.000 0.383 119 Q C 0.300 176.350 176.000 0.083 0.000 0.879 119 Q CA 1.970 57.807 55.803 0.057 0.000 0.787 119 Q CB -0.738 28.022 28.738 0.038 0.000 3.896 119 Q HN 0.943 nan 8.270 nan 0.000 0.687 120 D N 0.196 120.597 120.400 0.003 0.000 2.615 120 D HA 0.180 4.821 4.640 0.000 0.000 0.236 120 D C -0.804 175.775 176.300 0.464 0.000 1.233 120 D CA -0.124 53.826 54.000 -0.084 0.000 0.829 120 D CB -0.051 40.584 40.800 -0.274 0.000 1.024 120 D HN 0.252 nan 8.370 nan 0.000 0.490 121 K N 0.546 121.196 120.400 0.417 0.000 2.297 121 K HA 0.383 4.703 4.320 0.000 0.000 0.286 121 K C 0.162 176.983 176.600 0.368 0.000 1.053 121 K CA -0.602 55.878 56.287 0.322 0.000 0.940 121 K CB 2.039 34.634 32.500 0.158 0.000 1.019 121 K HN 0.128 nan 8.250 nan 0.000 0.475 122 V N 0.257 120.314 119.914 0.239 0.000 2.960 122 V HA 0.646 4.766 4.120 0.000 0.000 0.315 122 V C -0.606 175.374 176.094 -0.189 0.000 1.087 122 V CA -1.145 61.162 62.300 0.012 0.000 0.982 122 V CB 2.023 33.869 31.823 0.038 0.000 1.039 122 V HN 0.725 nan 8.190 nan 0.000 0.437 123 R N 1.046 121.216 120.500 -0.550 0.000 2.795 123 R HA 0.618 4.958 4.340 0.000 0.000 0.275 123 R C -1.204 174.871 176.300 -0.376 0.000 0.981 123 R CA -0.468 55.302 56.100 -0.550 0.000 0.917 123 R CB 1.996 31.772 30.300 -0.874 0.000 1.202 123 R HN 1.019 nan 8.270 nan 0.000 0.469 124 C N 3.738 122.973 119.300 -0.109 0.000 2.593 124 C HA 0.201 4.662 4.460 0.000 0.000 0.409 124 C C 1.999 177.100 174.990 0.184 0.000 1.304 124 C CA -0.586 58.364 59.018 -0.115 0.000 2.007 124 C CB -0.960 26.593 27.740 -0.313 0.000 2.614 124 C HN 0.928 nan 8.230 nan 0.000 0.585 125 F N 4.006 124.104 119.950 0.247 0.000 2.269 125 F HA 0.042 4.570 4.527 0.000 0.000 0.301 125 F C 1.394 177.351 175.800 0.262 0.000 1.082 125 F CA 1.189 59.392 58.000 0.338 0.000 1.360 125 F CB -0.727 38.312 39.000 0.065 0.000 1.041 125 F HN 0.601 nan 8.300 nan 0.000 0.512 126 F N 1.337 120.673 119.950 -1.023 0.000 2.208 126 F HA -0.018 4.510 4.527 0.000 0.000 0.282 126 F C 2.608 178.292 175.800 -0.195 0.000 1.071 126 F CA 1.341 58.891 58.000 -0.752 0.000 1.228 126 F CB -0.612 37.861 39.000 -0.877 0.000 1.088 126 F HN 0.185 nan 8.300 nan 0.000 0.512 127 C N -1.684 117.731 119.300 0.192 0.000 2.594 127 C HA 0.167 4.627 4.460 0.000 0.000 0.265 127 C C 1.207 176.255 174.990 0.097 0.000 1.351 127 C CA -0.138 58.987 59.018 0.177 0.000 1.744 127 C CB -1.773 26.104 27.740 0.227 0.000 1.890 127 C HN 0.691 nan 8.230 nan 0.000 0.551 128 Y N 1.270 121.512 120.300 -0.096 0.000 4.668 128 Y HA -0.143 4.407 4.550 0.000 0.000 0.234 128 Y C 0.912 176.672 175.900 -0.234 0.000 1.056 128 Y CA 0.438 58.493 58.100 -0.076 0.000 2.025 128 Y CB -1.491 36.959 38.460 -0.018 0.000 1.613 128 Y HN 0.619 nan 8.280 nan 0.000 0.653 129 G N 1.043 109.501 108.800 -0.570 0.000 2.343 129 G HA2 0.455 4.415 3.960 0.000 0.000 0.254 129 G HA3 0.455 4.415 3.960 0.000 0.000 0.254 129 G C 0.585 175.131 174.900 -0.589 0.000 1.277 129 G CA 0.177 44.494 45.100 -1.304 0.000 0.909 129 G HN 0.871 nan 8.290 nan 0.000 0.502 130 G N 1.035 109.704 108.800 -0.219 0.000 2.335 130 G HA2 0.585 4.545 3.960 0.000 0.000 0.316 130 G HA3 0.585 4.545 3.960 0.000 0.000 0.316 130 G C -0.500 174.398 174.900 -0.004 0.000 1.129 130 G CA -0.547 44.486 45.100 -0.111 0.000 0.899 130 G HN 0.610 nan 8.290 nan 0.000 0.448 131 L N 1.303 122.499 121.223 -0.046 0.000 2.371 131 L HA 0.721 5.061 4.340 0.000 0.000 0.262 131 L C -0.003 176.795 176.870 -0.120 0.000 1.006 131 L CA -0.892 53.820 54.840 -0.213 0.000 0.818 131 L CB 2.564 44.408 42.059 -0.359 0.000 1.354 131 L HN 0.790 nan 8.230 nan 0.000 0.415 132 Q N -0.673 118.912 119.800 -0.357 0.000 2.832 132 Q HA 0.433 4.773 4.340 0.000 0.000 0.331 132 Q C -0.769 174.992 176.000 -0.399 0.000 0.833 132 Q CA -0.719 54.975 55.803 -0.181 0.000 0.794 132 Q CB 1.800 30.508 28.738 -0.049 0.000 1.387 132 Q HN 0.462 nan 8.270 nan 0.000 0.508 133 S N -0.714 114.898 115.700 -0.146 0.000 3.706 133 S HA -0.158 4.312 4.470 0.000 0.000 0.363 133 S C -0.937 173.577 174.600 -0.143 0.000 0.999 133 S CA 0.876 58.999 58.200 -0.128 0.000 1.143 133 S CB -1.751 61.356 63.200 -0.156 0.000 0.902 133 S HN 0.434 nan 8.310 nan 0.000 0.476 134 W N 1.702 122.999 121.300 -0.006 0.000 2.181 134 W HA 0.509 5.170 4.660 0.000 0.000 0.335 134 W C 0.825 177.354 176.519 0.017 0.000 1.310 134 W CA -0.183 57.178 57.345 0.027 0.000 1.226 134 W CB 0.428 29.951 29.460 0.104 0.000 1.155 134 W HN 0.126 nan 8.180 nan 0.000 0.565 135 K N 1.524 122.074 120.400 0.250 0.000 2.385 135 K HA 0.400 4.720 4.320 0.000 0.000 0.248 135 K C -0.398 176.299 176.600 0.163 0.000 0.955 135 K CA -1.492 54.885 56.287 0.151 0.000 0.816 135 K CB 1.808 34.357 32.500 0.082 0.000 1.250 135 K HN 0.286 nan 8.250 nan 0.000 0.434 136 R N 0.499 121.066 120.500 0.112 0.000 2.504 136 R HA -0.009 4.331 4.340 0.000 0.000 0.291 136 R C 0.560 176.919 176.300 0.099 0.000 0.974 136 R CA 1.958 58.115 56.100 0.096 0.000 1.077 136 R CB -0.340 29.999 30.300 0.065 0.000 0.926 136 R HN 0.904 nan 8.270 nan 0.000 0.407 137 G N 2.983 111.847 108.800 0.107 0.000 2.232 137 G HA2 -0.224 3.737 3.960 0.000 0.000 0.226 137 G HA3 -0.224 3.737 3.960 0.000 0.000 0.226 137 G C -0.469 174.514 174.900 0.139 0.000 0.996 137 G CA 0.022 45.186 45.100 0.107 0.000 0.626 137 G HN 0.661 nan 8.290 nan 0.000 0.509 138 D N 1.464 121.973 120.400 0.181 0.000 2.424 138 D HA 0.428 5.068 4.640 0.000 0.000 0.244 138 D C -0.291 176.163 176.300 0.257 0.000 1.134 138 D CA 0.286 54.431 54.000 0.243 0.000 0.881 138 D CB 1.130 42.154 40.800 0.374 0.000 1.191 138 D HN 0.200 nan 8.370 nan 0.000 0.445 139 D N 2.226 122.786 120.400 0.266 0.000 2.427 139 D HA 0.192 4.832 4.640 0.000 0.000 0.226 139 D C -1.898 174.618 176.300 0.360 0.000 1.076 139 D CA -2.275 51.890 54.000 0.275 0.000 0.849 139 D CB 1.756 42.724 40.800 0.281 0.000 1.052 139 D HN -0.088 nan 8.370 nan 0.000 0.515 140 P HA -0.123 nan 4.420 nan 0.000 0.217 140 P C 1.115 178.713 177.300 0.497 0.000 1.151 140 P CA 1.231 64.548 63.100 0.361 0.000 0.849 140 P CB 0.114 31.825 31.700 0.018 0.000 0.787 141 W N -0.508 121.056 121.300 0.440 0.000 2.355 141 W HA -0.155 4.505 4.660 0.000 0.000 0.309 141 W C 2.504 179.342 176.519 0.531 0.000 1.206 141 W CA 1.443 59.045 57.345 0.429 0.000 1.284 141 W CB -1.496 28.081 29.460 0.196 0.000 1.145 141 W HN -0.111 nan 8.180 nan 0.000 0.502 142 T N 0.091 115.050 114.554 0.675 0.000 2.746 142 T HA -0.187 4.163 4.350 0.000 0.000 0.267 142 T C 1.464 176.289 174.700 0.208 0.000 1.039 142 T CA 1.497 63.830 62.100 0.388 0.000 1.142 142 T CB -0.316 68.690 68.868 0.230 0.000 0.866 142 T HN 0.062 nan 8.240 nan 0.000 0.444 143 E N 0.635 121.021 120.200 0.309 0.000 2.072 143 E HA -0.126 4.224 4.350 0.000 0.000 0.191 143 E C 1.970 178.860 176.600 0.483 0.000 0.985 143 E CA 1.065 57.645 56.400 0.300 0.000 0.801 143 E CB -0.512 29.390 29.700 0.338 0.000 0.750 143 E HN 0.685 nan 8.360 nan 0.000 0.452 144 H N 0.245 119.679 119.070 0.607 0.000 2.353 144 H HA -0.125 4.431 4.556 0.000 0.000 0.298 144 H C 1.928 177.531 175.328 0.458 0.000 1.103 144 H CA 1.485 57.967 56.048 0.723 0.000 1.293 144 H CB 0.226 30.400 29.762 0.686 0.000 1.372 144 H HN 0.199 nan 8.280 nan 0.000 0.501 145 A N 0.411 123.515 122.820 0.473 0.000 1.970 145 A HA -0.096 4.224 4.320 0.000 0.000 0.216 145 A C 2.194 179.767 177.584 -0.018 0.000 1.170 145 A CA 1.129 53.294 52.037 0.214 0.000 0.645 145 A CB -0.288 18.776 19.000 0.106 0.000 0.816 145 A HN 0.385 nan 8.150 nan 0.000 0.447 146 K N -1.507 118.785 120.400 -0.181 0.000 2.097 146 K HA -0.162 4.158 4.320 0.000 0.000 0.205 146 K C 1.546 177.770 176.600 -0.627 0.000 1.050 146 K CA 1.657 57.623 56.287 -0.534 0.000 0.938 146 K CB -0.183 31.794 32.500 -0.873 0.000 0.718 146 K HN 0.708 nan 8.250 nan 0.000 0.442 147 W N -1.119 119.992 121.300 -0.315 0.000 2.792 147 W HA 0.186 4.846 4.660 0.000 0.000 0.262 147 W C 0.054 176.120 176.519 -0.755 0.000 1.212 147 W CA -0.673 56.248 57.345 -0.706 0.000 1.433 147 W CB 0.585 29.304 29.460 -1.236 0.000 1.004 147 W HN -0.136 nan 8.180 nan 0.000 0.608 148 F N 0.889 121.083 119.950 0.406 0.000 2.542 148 F HA 0.347 4.874 4.527 0.000 0.000 0.323 148 F C -1.791 174.175 175.800 0.277 0.000 1.411 148 F CA -2.938 55.275 58.000 0.355 0.000 1.124 148 F CB -0.218 39.050 39.000 0.446 0.000 1.331 148 F HN -0.275 nan 8.300 nan 0.000 0.560 149 P HA -0.140 nan 4.420 nan 0.000 0.220 149 P C 1.233 178.635 177.300 0.169 0.000 1.148 149 P CA 1.330 64.535 63.100 0.175 0.000 0.803 149 P CB 0.180 31.938 31.700 0.095 0.000 0.782 150 S N -2.045 113.772 115.700 0.195 0.000 2.577 150 S HA 0.055 4.525 4.470 0.000 0.000 0.219 150 S C 0.832 175.529 174.600 0.162 0.000 0.962 150 S CA -0.608 57.685 58.200 0.155 0.000 0.921 150 S CB -1.622 61.665 63.200 0.146 0.000 0.789 150 S HN 0.164 nan 8.310 nan 0.000 0.497 151 C N 2.519 121.943 119.300 0.205 0.000 2.638 151 C HA 0.216 4.676 4.460 0.000 0.000 0.410 151 C C 1.791 176.760 174.990 -0.034 0.000 1.404 151 C CA 0.010 59.132 59.018 0.174 0.000 1.651 151 C CB -0.684 27.213 27.740 0.263 0.000 2.495 151 C HN 0.721 nan 8.230 nan 0.000 0.606 152 Q N 3.170 122.835 119.800 -0.225 0.000 2.123 152 Q HA -0.074 4.266 4.340 0.000 0.000 0.199 152 Q C 1.611 177.318 176.000 -0.487 0.000 0.966 152 Q CA 1.619 57.185 55.803 -0.395 0.000 0.845 152 Q CB -0.126 28.340 28.738 -0.453 0.000 0.907 152 Q HN 0.972 nan 8.270 nan 0.000 0.439 153 F N 1.226 120.672 119.950 -0.840 0.000 2.069 153 F HA -0.267 4.260 4.527 0.000 0.000 0.298 153 F C 1.847 177.550 175.800 -0.161 0.000 1.113 153 F CA 1.247 58.999 58.000 -0.414 0.000 1.214 153 F CB -0.409 38.421 39.000 -0.284 0.000 0.978 153 F HN 0.099 nan 8.300 nan 0.000 0.474 154 L N 0.560 121.606 121.223 -0.293 0.000 1.989 154 L HA -0.202 4.138 4.340 0.000 0.000 0.211 154 L C 2.184 178.911 176.870 -0.239 0.000 1.071 154 L CA 1.939 56.609 54.840 -0.284 0.000 0.749 154 L CB -1.078 40.819 42.059 -0.270 0.000 0.890 154 L HN 0.302 nan 8.230 nan 0.000 0.431 155 L N -0.920 120.202 121.223 -0.169 0.000 2.046 155 L HA -0.171 4.169 4.340 0.000 0.000 0.208 155 L C 2.858 179.625 176.870 -0.171 0.000 1.077 155 L CA 1.014 55.784 54.840 -0.117 0.000 0.747 155 L CB -0.561 41.459 42.059 -0.064 0.000 0.896 155 L HN 0.252 nan 8.230 nan 0.000 0.432 156 R N -0.395 119.973 120.500 -0.221 0.000 2.081 156 R HA -0.109 4.232 4.340 0.000 0.000 0.235 156 R C 2.397 178.537 176.300 -0.268 0.000 1.131 156 R CA 1.712 57.687 56.100 -0.208 0.000 0.960 156 R CB -0.542 29.649 30.300 -0.182 0.000 0.856 156 R HN 0.360 nan 8.270 nan 0.000 0.436 157 S N 0.575 116.024 115.700 -0.418 0.000 2.362 157 S HA -0.000 4.470 4.470 0.000 0.000 0.221 157 S C 1.645 175.936 174.600 -0.515 0.000 1.032 157 S CA 0.937 58.838 58.200 -0.499 0.000 0.973 157 S CB 0.141 62.903 63.200 -0.730 0.000 0.849 157 S HN 0.167 nan 8.310 nan 0.000 0.465 158 K N 0.399 120.493 120.400 -0.510 0.000 2.367 158 K HA 0.354 4.674 4.320 0.000 0.000 0.195 158 K C 0.978 177.437 176.600 -0.235 0.000 1.060 158 K CA 0.570 56.540 56.287 -0.529 0.000 1.022 158 K CB 0.267 32.318 32.500 -0.748 0.000 0.894 158 K HN 0.406 nan 8.250 nan 0.000 0.540 159 G N 1.524 110.240 108.800 -0.139 0.000 2.730 159 G HA2 -0.271 3.689 3.960 0.000 0.000 0.686 159 G HA3 -0.271 3.689 3.960 0.000 0.000 0.686 159 G C 0.255 175.180 174.900 0.041 0.000 1.343 159 G CA 0.006 45.076 45.100 -0.050 0.000 0.826 159 G HN 0.173 nan 8.290 nan 0.000 0.582 160 R N -0.246 120.270 120.500 0.026 0.000 2.075 160 R HA -0.019 4.321 4.340 0.000 0.000 0.232 160 R C 2.224 178.572 176.300 0.081 0.000 1.126 160 R CA 2.119 58.245 56.100 0.044 0.000 0.963 160 R CB -0.276 30.026 30.300 0.003 0.000 0.858 160 R HN 0.615 nan 8.270 nan 0.000 0.435 161 D N -0.256 120.187 120.400 0.072 0.000 2.123 161 D HA -0.208 4.432 4.640 0.000 0.000 0.196 161 D C 1.480 177.872 176.300 0.153 0.000 0.992 161 D CA 1.125 55.185 54.000 0.099 0.000 0.833 161 D CB -0.305 40.536 40.800 0.068 0.000 0.954 161 D HN 0.166 nan 8.370 nan 0.000 0.455 162 F N 1.339 121.295 119.950 0.010 0.000 2.075 162 F HA -0.211 4.316 4.527 0.000 0.000 0.297 162 F C 2.177 177.998 175.800 0.035 0.000 1.113 162 F CA 1.098 59.101 58.000 0.005 0.000 1.218 162 F CB -0.391 38.580 39.000 -0.048 0.000 0.984 162 F HN -0.194 nan 8.300 nan 0.000 0.472 163 V N 0.612 120.537 119.914 0.018 0.000 2.343 163 V HA -0.335 3.785 4.120 0.000 0.000 0.247 163 V C 2.602 178.652 176.094 -0.073 0.000 1.051 163 V CA 2.314 64.577 62.300 -0.062 0.000 1.036 163 V CB -1.139 30.736 31.823 0.087 0.000 0.654 163 V HN 0.555 nan 8.190 nan 0.000 0.451 164 H N -0.149 118.874 119.070 -0.078 0.000 2.321 164 H HA -0.169 4.387 4.556 0.000 0.000 0.300 164 H C 2.628 177.899 175.328 -0.095 0.000 1.087 164 H CA 1.968 57.976 56.048 -0.066 0.000 1.319 164 H CB 0.023 29.765 29.762 -0.034 0.000 1.379 164 H HN 0.446 nan 8.280 nan 0.000 0.501 165 S N -0.293 115.316 115.700 -0.151 0.000 2.370 165 S HA -0.109 4.361 4.470 0.000 0.000 0.226 165 S C 2.356 176.815 174.600 -0.236 0.000 1.033 165 S CA 1.405 59.482 58.200 -0.205 0.000 1.011 165 S CB -0.502 62.636 63.200 -0.104 0.000 0.852 165 S HN 0.282 nan 8.310 nan 0.000 0.457 166 V N 2.082 121.821 119.914 -0.293 0.000 2.307 166 V HA -0.127 3.994 4.120 0.000 0.000 0.245 166 V C 2.849 178.895 176.094 -0.081 0.000 1.045 166 V CA 1.729 63.927 62.300 -0.170 0.000 1.024 166 V CB -0.736 30.848 31.823 -0.399 0.000 0.651 166 V HN 0.480 nan 8.190 nan 0.000 0.449 167 Q N 0.386 120.079 119.800 -0.178 0.000 2.112 167 Q HA -0.267 4.073 4.340 0.000 0.000 0.206 167 Q C 2.289 178.180 176.000 -0.181 0.000 0.987 167 Q CA 2.317 58.019 55.803 -0.168 0.000 0.858 167 Q CB -0.351 28.302 28.738 -0.142 0.000 0.905 167 Q HN 0.944 nan 8.270 nan 0.000 0.420 168 E N -0.079 119.966 120.200 -0.259 0.000 2.112 168 E HA -0.108 4.242 4.350 0.000 0.000 0.190 168 E C 1.765 178.242 176.600 -0.205 0.000 0.979 168 E CA 1.585 57.837 56.400 -0.246 0.000 0.814 168 E CB -0.347 29.153 29.700 -0.334 0.000 0.762 168 E HN 0.325 nan 8.360 nan 0.000 0.460 169 T N -1.939 112.478 114.554 -0.228 0.000 3.067 169 T HA -0.019 4.331 4.350 0.000 0.000 0.261 169 T C 0.327 174.727 174.700 -0.500 0.000 1.110 169 T CA 0.449 62.350 62.100 -0.332 0.000 1.113 169 T CB -0.289 68.355 68.868 -0.374 0.000 0.917 169 T HN 0.241 nan 8.240 nan 0.000 0.499 170 H N 1.130 120.088 119.070 -0.186 0.000 2.351 170 H HA 0.734 5.290 4.556 0.000 0.000 0.232 170 H C -0.132 175.061 175.328 -0.224 0.000 1.452 170 H CA -0.335 55.590 56.048 -0.206 0.000 1.236 170 H CB 0.366 29.973 29.762 -0.259 0.000 1.579 170 H HN 0.312 nan 8.280 nan 0.000 0.535 171 S N 0.000 115.632 115.700 -0.114 0.000 2.498 171 S HA 0.000 4.470 4.470 0.000 0.000 0.327 171 S CA 0.000 58.135 58.200 -0.108 0.000 1.107 171 S CB 0.000 63.134 63.200 -0.110 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517