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_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 0.000 177.596 177.584 0.020 0.000 1.274 71 A CA 0.000 52.049 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 -0.185 108.629 108.800 0.023 0.000 2.675 72 G HA2 0.626 4.586 3.960 0.001 0.000 0.202 72 G HA3 0.626 4.586 3.960 0.001 0.000 0.202 72 G C 0.788 175.703 174.900 0.025 0.000 1.252 72 G CA 1.064 46.177 45.100 0.022 0.000 0.627 72 G HN 2.090 nan 8.290 nan 0.000 0.921 73 A N 0.773 123.609 122.820 0.028 0.000 2.511 73 A HA 0.575 4.896 4.320 0.001 0.000 0.242 73 A C 0.106 177.712 177.584 0.037 0.000 1.069 73 A CA 0.666 52.722 52.037 0.032 0.000 0.763 73 A CB 0.035 19.055 19.000 0.034 0.000 1.001 73 A HN 0.256 nan 8.150 nan 0.000 0.498 74 T N 2.752 117.330 114.554 0.039 0.000 2.856 74 T HA 0.416 4.767 4.350 0.001 0.000 0.283 74 T C -0.170 174.564 174.700 0.057 0.000 1.008 74 T CA -0.478 61.649 62.100 0.046 0.000 0.997 74 T CB 0.873 69.765 68.868 0.041 0.000 0.992 74 T HN 0.443 nan 8.240 nan 0.000 0.454 75 L N 3.287 124.552 121.223 0.070 0.000 2.584 75 L HA 0.148 4.489 4.340 0.001 0.000 0.272 75 L C 0.754 177.681 176.870 0.095 0.000 1.195 75 L CA 0.532 55.428 54.840 0.093 0.000 0.920 75 L CB -0.216 41.911 42.059 0.113 0.000 1.173 75 L HN 0.673 nan 8.230 nan 0.000 0.489 76 S N 4.973 120.724 115.700 0.086 0.000 2.572 76 S HA 0.199 4.669 4.470 0.001 0.000 0.279 76 S C 1.316 175.990 174.600 0.125 0.000 1.341 76 S CA -0.456 57.788 58.200 0.074 0.000 1.043 76 S CB 0.642 63.862 63.200 0.033 0.000 0.887 76 S HN 0.516 nan 8.310 nan 0.000 0.516 77 R N 0.956 121.530 120.500 0.124 0.000 2.280 77 R HA 0.104 4.445 4.340 0.001 0.000 0.195 77 R C 1.158 177.582 176.300 0.205 0.000 0.935 77 R CA 0.002 56.233 56.100 0.219 0.000 1.033 77 R CB 0.049 30.446 30.300 0.162 0.000 0.964 77 R HN 0.667 nan 8.270 nan 0.000 0.489 78 G N 2.974 111.785 108.800 0.018 0.000 2.364 78 G HA2 0.246 4.207 3.960 0.001 0.000 0.267 78 G HA3 0.246 4.207 3.960 0.001 0.000 0.267 78 G C -2.411 172.223 174.900 -0.443 0.000 1.233 78 G CA -0.882 44.161 45.100 -0.095 0.000 0.885 78 G HN -0.060 nan 8.290 nan 0.000 0.490 79 P HA 0.192 nan 4.420 nan 0.000 0.269 79 P C 0.898 177.946 177.300 -0.420 0.000 1.209 79 P CA -0.012 62.560 63.100 -0.881 0.000 0.776 79 P CB 1.165 32.735 31.700 -0.217 0.000 0.876 80 A N 2.481 125.069 122.820 -0.388 0.000 1.902 80 A HA -0.128 4.193 4.320 0.001 0.000 0.217 80 A C 0.790 178.347 177.584 -0.044 0.000 1.181 80 A CA 1.480 53.396 52.037 -0.202 0.000 0.623 80 A CB -0.835 18.086 19.000 -0.132 0.000 0.818 80 A HN 0.514 nan 8.150 nan 0.000 0.443 81 F N -0.392 119.531 119.950 -0.046 0.000 2.686 81 F HA 0.473 5.000 4.527 0.001 0.000 0.365 81 F C -2.531 173.315 175.800 0.077 0.000 1.196 81 F CA -3.392 54.611 58.000 0.005 0.000 1.198 81 F CB 1.309 40.345 39.000 0.059 0.000 1.454 81 F HN -0.035 nan 8.300 nan 0.000 0.539 82 P HA -0.105 nan 4.420 nan 0.000 0.216 82 P C 1.829 179.180 177.300 0.085 0.000 1.150 82 P CA 1.837 65.068 63.100 0.218 0.000 0.843 82 P CB 0.184 31.965 31.700 0.135 0.000 0.787 83 G N -0.678 108.180 108.800 0.095 0.000 2.475 83 G HA2 -0.239 3.722 3.960 0.001 0.000 0.220 83 G HA3 -0.239 3.722 3.960 0.001 0.000 0.220 83 G C 1.221 175.841 174.900 -0.466 0.000 1.125 83 G CA 0.764 45.782 45.100 -0.136 0.000 0.755 83 G HN 0.179 nan 8.290 nan 0.000 0.565 84 M N 1.599 120.733 119.600 -0.775 0.000 2.530 84 M HA 0.200 4.680 4.480 0.001 0.000 0.231 84 M C 2.301 178.114 176.300 -0.812 0.000 1.180 84 M CA -0.231 54.570 55.300 -0.831 0.000 0.985 84 M CB -0.072 31.806 32.600 -1.202 0.000 1.623 84 M HN 0.208 nan 8.290 nan 0.000 0.475 85 G N -0.132 108.221 108.800 -0.746 0.000 2.559 85 G HA2 -0.083 3.877 3.960 0.001 0.000 0.216 85 G HA3 -0.083 3.877 3.960 0.001 0.000 0.216 85 G C 0.770 175.217 174.900 -0.755 0.000 1.126 85 G CA 0.248 44.667 45.100 -1.134 0.000 0.778 85 G HN 0.480 nan 8.290 nan 0.000 0.543 86 S N -0.288 115.118 115.700 -0.491 0.000 2.499 86 S HA 0.228 4.698 4.470 0.001 0.000 0.279 86 S C 1.140 175.569 174.600 -0.286 0.000 1.219 86 S CA -0.276 57.741 58.200 -0.304 0.000 1.062 86 S CB 1.706 64.783 63.200 -0.205 0.000 0.978 86 S HN 0.417 nan 8.310 nan 0.000 0.489 87 E N 2.877 122.963 120.200 -0.190 0.000 2.110 87 E HA -0.175 4.175 4.350 0.001 0.000 0.193 87 E C 1.517 178.068 176.600 -0.082 0.000 0.988 87 E CA 1.033 57.361 56.400 -0.120 0.000 0.804 87 E CB -0.069 29.605 29.700 -0.044 0.000 0.745 87 E HN 0.787 nan 8.360 nan 0.000 0.458 88 E N 0.522 120.676 120.200 -0.077 0.000 2.153 88 E HA -0.159 4.191 4.350 0.001 0.000 0.194 88 E C 2.165 178.728 176.600 -0.063 0.000 0.988 88 E CA 0.647 57.015 56.400 -0.054 0.000 0.811 88 E CB -0.020 29.651 29.700 -0.048 0.000 0.746 88 E HN 0.394 nan 8.360 nan 0.000 0.466 89 L N -0.068 121.086 121.223 -0.114 0.000 2.056 89 L HA -0.119 4.221 4.340 0.001 0.000 0.207 89 L C 2.717 179.510 176.870 -0.128 0.000 1.078 89 L CA 0.971 55.723 54.840 -0.146 0.000 0.749 89 L CB -0.456 41.466 42.059 -0.228 0.000 0.901 89 L HN 0.044 nan 8.230 nan 0.000 0.433 90 R N 0.041 120.469 120.500 -0.122 0.000 2.091 90 R HA -0.171 4.170 4.340 0.001 0.000 0.238 90 R C 2.296 178.702 176.300 0.176 0.000 1.136 90 R CA 1.165 57.272 56.100 0.012 0.000 0.959 90 R CB -0.429 29.898 30.300 0.044 0.000 0.856 90 R HN 0.352 nan 8.270 nan 0.000 0.437 91 L N 0.528 121.827 121.223 0.127 0.000 2.046 91 L HA -0.161 4.180 4.340 0.001 0.000 0.208 91 L C 2.419 179.418 176.870 0.215 0.000 1.077 91 L CA 1.441 56.391 54.840 0.184 0.000 0.747 91 L CB -0.501 41.584 42.059 0.044 0.000 0.896 91 L HN 0.226 nan 8.230 nan 0.000 0.432 92 A N -0.305 122.574 122.820 0.099 0.000 2.024 92 A HA -0.250 4.070 4.320 0.001 0.000 0.220 92 A C 2.383 180.049 177.584 0.137 0.000 1.164 92 A CA 1.927 54.014 52.037 0.082 0.000 0.643 92 A CB -0.722 18.271 19.000 -0.011 0.000 0.806 92 A HN 0.668 nan 8.150 nan 0.000 0.451 93 S N -1.294 114.458 115.700 0.087 0.000 2.474 93 S HA -0.028 4.442 4.470 0.001 0.000 0.235 93 S C 1.078 175.724 174.600 0.077 0.000 0.997 93 S CA 0.782 59.012 58.200 0.050 0.000 0.949 93 S CB -0.700 62.452 63.200 -0.080 0.000 0.766 93 S HN 0.409 nan 8.310 nan 0.000 0.517 94 F N 1.981 122.058 119.950 0.213 0.000 2.664 94 F HA 0.262 4.789 4.527 0.000 0.000 0.301 94 F C 1.587 177.505 175.800 0.195 0.000 1.126 94 F CA -0.887 57.188 58.000 0.125 0.000 1.373 94 F CB -0.738 38.150 39.000 -0.185 0.000 1.042 94 F HN 0.384 nan 8.300 nan 0.000 0.535 95 Y N 0.233 120.669 120.300 0.226 0.000 2.333 95 Y HA -0.178 4.373 4.550 0.001 0.000 0.290 95 Y C 1.251 177.275 175.900 0.208 0.000 1.144 95 Y CA 1.219 59.426 58.100 0.179 0.000 1.228 95 Y CB -0.514 38.017 38.460 0.119 0.000 0.985 95 Y HN 0.174 nan 8.280 nan 0.000 0.542 96 D N -1.304 118.752 120.400 -0.573 0.000 2.593 96 D HA -0.050 4.591 4.640 0.001 0.000 0.241 96 D C -0.115 176.208 176.300 0.039 0.000 1.257 96 D CA -0.658 53.096 54.000 -0.409 0.000 0.828 96 D CB -1.143 39.244 40.800 -0.688 0.000 1.049 96 D HN 0.556 nan 8.370 nan 0.000 0.490 97 W N 2.586 123.824 121.300 -0.105 0.000 2.264 97 W HA 0.196 4.857 4.660 0.001 0.000 0.331 97 W C -2.331 174.135 176.519 -0.089 0.000 1.364 97 W CA -1.331 55.911 57.345 -0.171 0.000 1.253 97 W CB 0.686 30.124 29.460 -0.037 0.000 1.215 97 W HN -0.088 nan 8.180 nan 0.000 0.561 98 P HA -0.042 nan 4.420 nan 0.000 0.271 98 P C 0.589 177.670 177.300 -0.366 0.000 1.216 98 P CA -0.017 62.831 63.100 -0.419 0.000 0.771 98 P CB 0.707 32.130 31.700 -0.462 0.000 0.864 99 L N 2.294 123.417 121.223 -0.167 0.000 2.043 99 L HA -0.214 4.126 4.340 0.001 0.000 0.212 99 L C 2.375 179.179 176.870 -0.109 0.000 1.075 99 L CA 2.604 57.388 54.840 -0.093 0.000 0.752 99 L CB -2.091 39.938 42.059 -0.050 0.000 0.891 99 L HN 0.475 nan 8.230 nan 0.000 0.432 100 T N -2.733 111.739 114.554 -0.136 0.000 3.007 100 T HA 0.095 4.445 4.350 0.001 0.000 0.270 100 T C 0.986 175.608 174.700 -0.131 0.000 1.107 100 T CA 0.420 62.453 62.100 -0.110 0.000 1.118 100 T CB -0.520 68.288 68.868 -0.099 0.000 0.889 100 T HN 0.250 nan 8.240 nan 0.000 0.506 101 A N 2.074 124.741 122.820 -0.255 0.000 2.350 101 A HA 0.356 4.677 4.320 0.001 0.000 0.293 101 A C 0.569 178.133 177.584 -0.034 0.000 1.231 101 A CA -0.624 51.270 52.037 -0.238 0.000 0.883 101 A CB 0.117 18.684 19.000 -0.722 0.000 1.133 101 A HN 0.454 nan 8.150 nan 0.000 0.533 102 E N 2.465 122.704 120.200 0.066 0.000 2.354 102 E HA 0.236 4.586 4.350 0.001 0.000 0.252 102 E C -0.967 175.711 176.600 0.130 0.000 1.330 102 E CA 0.064 56.517 56.400 0.088 0.000 1.658 102 E CB 0.323 30.059 29.700 0.061 0.000 1.460 102 E HN 0.347 nan 8.360 nan 0.000 0.435 103 V N 2.407 122.432 119.914 0.185 0.000 2.525 103 V HA 0.254 4.374 4.120 0.001 0.000 0.299 103 V C -2.388 173.701 176.094 -0.009 0.000 1.034 103 V CA -2.251 60.098 62.300 0.081 0.000 0.863 103 V CB 2.155 33.998 31.823 0.033 0.000 0.999 103 V HN 0.130 nan 8.190 nan 0.000 0.423 104 P HA 0.219 nan 4.420 nan 0.000 0.268 104 P C -2.194 174.784 177.300 -0.537 0.000 1.204 104 P CA -1.341 61.633 63.100 -0.210 0.000 0.768 104 P CB 0.380 31.992 31.700 -0.147 0.000 0.842 105 P HA -0.212 nan 4.420 nan 0.000 0.216 105 P C 1.131 177.908 177.300 -0.873 0.000 1.150 105 P CA 1.501 63.808 63.100 -1.322 0.000 0.843 105 P CB 0.042 31.153 31.700 -0.982 0.000 0.787 106 E N -0.511 119.407 120.200 -0.471 0.000 2.070 106 E HA -0.173 4.178 4.350 0.001 0.000 0.197 106 E C 2.024 178.454 176.600 -0.283 0.000 1.004 106 E CA 1.135 57.362 56.400 -0.288 0.000 0.805 106 E CB -1.184 28.415 29.700 -0.170 0.000 0.744 106 E HN 0.234 nan 8.360 nan 0.000 0.451 107 L N -0.131 120.910 121.223 -0.303 0.000 2.056 107 L HA -0.139 4.202 4.340 0.001 0.000 0.207 107 L C 2.341 179.002 176.870 -0.349 0.000 1.078 107 L CA 0.767 55.452 54.840 -0.258 0.000 0.749 107 L CB -0.365 41.577 42.059 -0.196 0.000 0.901 107 L HN 0.155 nan 8.230 nan 0.000 0.433 108 L N -0.360 120.552 121.223 -0.518 0.000 2.017 108 L HA -0.203 4.137 4.340 0.001 0.000 0.208 108 L C 2.863 179.600 176.870 -0.222 0.000 1.073 108 L CA 1.334 55.890 54.840 -0.473 0.000 0.745 108 L CB -0.702 40.786 42.059 -0.951 0.000 0.894 108 L HN 0.227 nan 8.230 nan 0.000 0.432 109 A N -0.158 122.473 122.820 -0.315 0.000 1.898 109 A HA -0.147 4.173 4.320 0.001 0.000 0.216 109 A C 2.521 180.063 177.584 -0.071 0.000 1.181 109 A CA 1.616 53.606 52.037 -0.079 0.000 0.620 109 A CB -0.786 18.172 19.000 -0.070 0.000 0.819 109 A HN 0.391 nan 8.150 nan 0.000 0.442 110 A N -0.244 122.507 122.820 -0.115 0.000 1.978 110 A HA 0.176 4.496 4.320 0.001 0.000 0.220 110 A C 2.196 179.708 177.584 -0.119 0.000 1.170 110 A CA 1.826 53.848 52.037 -0.026 0.000 0.636 110 A CB -0.752 18.247 19.000 -0.001 0.000 0.810 110 A HN 1.136 nan 8.150 nan 0.000 0.448 111 A N -1.922 120.589 122.820 -0.515 0.000 2.276 111 A HA 0.430 4.750 4.320 0.001 0.000 0.212 111 A C 1.684 179.019 177.584 -0.413 0.000 1.230 111 A CA 1.109 52.440 52.037 -1.177 0.000 0.844 111 A CB -0.988 17.421 19.000 -0.985 0.000 0.860 111 A HN 1.855 nan 8.150 nan 0.000 0.486 112 G N -1.886 106.877 108.800 -0.063 0.000 2.176 112 G HA2 -0.246 3.715 3.960 0.001 0.000 0.232 112 G HA3 -0.246 3.715 3.960 0.001 0.000 0.232 112 G C 0.021 174.876 174.900 -0.074 0.000 0.986 112 G CA 0.046 45.116 45.100 -0.050 0.000 0.643 112 G HN 0.377 nan 8.290 nan 0.000 0.522 113 F N 0.783 120.798 119.950 0.108 0.000 2.379 113 F HA 0.689 5.216 4.527 0.001 0.000 0.332 113 F C 0.673 176.599 175.800 0.210 0.000 1.096 113 F CA -0.723 57.316 58.000 0.065 0.000 1.105 113 F CB 0.893 39.865 39.000 -0.046 0.000 1.189 113 F HN 0.194 nan 8.300 nan 0.000 0.515 114 F N -0.701 119.390 119.950 0.236 0.000 2.588 114 F HA 0.456 4.983 4.527 0.001 0.000 0.314 114 F C -0.672 174.999 175.800 -0.216 0.000 1.069 114 F CA -1.284 56.682 58.000 -0.057 0.000 0.931 114 F CB 0.812 39.756 39.000 -0.094 0.000 1.260 114 F HN 0.474 nan 8.300 nan 0.000 0.465 115 H N 1.253 119.878 119.070 -0.742 0.000 2.722 115 H HA 0.412 4.968 4.556 0.001 0.000 0.328 115 H C -0.696 174.549 175.328 -0.139 0.000 1.067 115 H CA 0.073 55.791 56.048 -0.550 0.000 1.447 115 H CB 1.029 30.349 29.762 -0.736 0.000 1.469 115 H HN 0.926 nan 8.280 nan 0.000 0.544 116 T N 2.117 116.559 114.554 -0.186 0.000 2.863 116 T HA 0.570 4.920 4.350 0.001 0.000 0.285 116 T C 0.515 175.000 174.700 -0.359 0.000 1.009 116 T CA -0.075 61.908 62.100 -0.195 0.000 0.989 116 T CB 1.824 70.642 68.868 -0.085 0.000 1.004 116 T HN 0.982 nan 8.240 nan 0.000 0.455 117 G N 1.548 110.131 108.800 -0.362 0.000 2.645 117 G HA2 -0.182 3.778 3.960 0.001 0.000 0.239 117 G HA3 -0.182 3.778 3.960 0.001 0.000 0.239 117 G C -0.032 174.501 174.900 -0.613 0.000 1.331 117 G CA -0.001 44.895 45.100 -0.339 0.000 0.890 117 G HN 1.016 nan 8.290 nan 0.000 0.572 118 H N 0.633 119.648 119.070 -0.093 0.000 2.785 118 H HA 0.242 4.799 4.556 0.001 0.000 0.268 118 H C 1.469 176.842 175.328 0.075 0.000 1.153 118 H CA 0.692 56.736 56.048 -0.006 0.000 1.111 118 H CB 0.736 30.491 29.762 -0.013 0.000 1.633 118 H HN 0.546 nan 8.280 nan 0.000 0.576 119 Q N 0.497 120.408 119.800 0.185 0.000 3.036 119 Q HA 0.068 4.409 4.340 0.001 0.000 0.195 119 Q C 0.345 176.415 176.000 0.116 0.000 1.139 119 Q CA -0.411 55.450 55.803 0.097 0.000 0.544 119 Q CB 0.652 29.420 28.738 0.050 0.000 4.824 119 Q HN 0.178 nan 8.270 nan 0.000 0.325 120 D N -0.309 120.100 120.400 0.016 0.000 2.525 120 D HA 0.115 4.755 4.640 0.001 0.000 0.229 120 D C -0.663 175.890 176.300 0.421 0.000 1.202 120 D CA -0.104 53.879 54.000 -0.029 0.000 0.828 120 D CB 0.049 40.741 40.800 -0.180 0.000 1.008 120 D HN 0.088 nan 8.370 nan 0.000 0.493 121 K N 0.354 120.969 120.400 0.360 0.000 2.298 121 K HA 0.401 4.721 4.320 0.001 0.000 0.280 121 K C 0.155 176.942 176.600 0.312 0.000 1.032 121 K CA -0.582 55.863 56.287 0.264 0.000 0.958 121 K CB 2.038 34.593 32.500 0.091 0.000 0.978 121 K HN 0.109 nan 8.250 nan 0.000 0.472 122 V N -0.178 119.842 119.914 0.177 0.000 3.102 122 V HA 0.672 4.792 4.120 0.001 0.000 0.312 122 V C -0.877 175.095 176.094 -0.204 0.000 1.135 122 V CA -1.167 61.117 62.300 -0.027 0.000 1.022 122 V CB 2.200 34.013 31.823 -0.017 0.000 1.056 122 V HN 0.633 nan 8.190 nan 0.000 0.436 123 R N 0.911 121.136 120.500 -0.458 0.000 2.686 123 R HA 0.534 4.875 4.340 0.001 0.000 0.283 123 R C -1.105 175.057 176.300 -0.230 0.000 0.978 123 R CA -0.299 55.495 56.100 -0.510 0.000 0.897 123 R CB 1.614 31.360 30.300 -0.924 0.000 1.192 123 R HN 1.065 nan 8.270 nan 0.000 0.457 124 C N 4.455 123.732 119.300 -0.039 0.000 2.585 124 C HA 0.193 4.654 4.460 0.001 0.000 0.406 124 C C 2.201 177.327 174.990 0.226 0.000 1.312 124 C CA -0.622 58.364 59.018 -0.054 0.000 1.924 124 C CB -1.283 26.318 27.740 -0.231 0.000 2.578 124 C HN 0.880 nan 8.230 nan 0.000 0.580 125 F N 4.281 124.399 119.950 0.279 0.000 2.269 125 F HA 0.020 4.547 4.527 0.001 0.000 0.301 125 F C 1.399 177.342 175.800 0.238 0.000 1.082 125 F CA 1.261 59.464 58.000 0.339 0.000 1.360 125 F CB -0.720 38.301 39.000 0.035 0.000 1.041 125 F HN 0.601 nan 8.300 nan 0.000 0.512 126 F N 1.501 120.855 119.950 -0.993 0.000 2.148 126 F HA -0.032 4.495 4.527 0.001 0.000 0.285 126 F C 2.626 178.316 175.800 -0.183 0.000 1.092 126 F CA 1.486 59.042 58.000 -0.740 0.000 1.218 126 F CB -0.702 37.821 39.000 -0.795 0.000 1.059 126 F HN 0.201 nan 8.300 nan 0.000 0.490 127 C N -1.950 117.448 119.300 0.164 0.000 2.594 127 C HA 0.173 4.634 4.460 0.001 0.000 0.265 127 C C 1.191 176.241 174.990 0.100 0.000 1.351 127 C CA -0.119 58.996 59.018 0.162 0.000 1.744 127 C CB -1.670 26.220 27.740 0.250 0.000 1.890 127 C HN 0.685 nan 8.230 nan 0.000 0.551 128 Y N 1.395 121.635 120.300 -0.099 0.000 4.490 128 Y HA -0.134 4.416 4.550 0.001 0.000 0.233 128 Y C 0.934 176.694 175.900 -0.233 0.000 1.101 128 Y CA 0.385 58.431 58.100 -0.090 0.000 2.010 128 Y CB -1.524 36.913 38.460 -0.038 0.000 1.622 128 Y HN 0.618 nan 8.280 nan 0.000 0.675 129 G N 1.010 109.472 108.800 -0.563 0.000 2.340 129 G HA2 0.440 4.400 3.960 0.001 0.000 0.245 129 G HA3 0.440 4.400 3.960 0.001 0.000 0.245 129 G C 0.603 175.117 174.900 -0.643 0.000 1.294 129 G CA 0.207 44.537 45.100 -1.284 0.000 0.896 129 G HN 0.913 nan 8.290 nan 0.000 0.522 130 G N 0.822 109.438 108.800 -0.307 0.000 2.416 130 G HA2 0.602 4.563 3.960 0.001 0.000 0.324 130 G HA3 0.602 4.563 3.960 0.001 0.000 0.324 130 G C -0.604 174.268 174.900 -0.047 0.000 1.194 130 G CA -0.588 44.409 45.100 -0.171 0.000 0.922 130 G HN 0.622 nan 8.290 nan 0.000 0.467 131 L N 1.227 122.405 121.223 -0.075 0.000 2.393 131 L HA 0.712 5.052 4.340 0.001 0.000 0.260 131 L C -0.054 176.739 176.870 -0.129 0.000 1.002 131 L CA -0.902 53.809 54.840 -0.215 0.000 0.818 131 L CB 2.605 44.471 42.059 -0.323 0.000 1.369 131 L HN 0.812 nan 8.230 nan 0.000 0.412 132 Q N -0.746 118.843 119.800 -0.353 0.000 2.854 132 Q HA 0.458 4.799 4.340 0.001 0.000 0.331 132 Q C -0.670 175.093 176.000 -0.395 0.000 0.859 132 Q CA -0.715 54.970 55.803 -0.197 0.000 0.787 132 Q CB 1.761 30.466 28.738 -0.055 0.000 1.410 132 Q HN 0.450 nan 8.270 nan 0.000 0.510 133 S N -0.946 114.662 115.700 -0.154 0.000 3.682 133 S HA -0.166 4.305 4.470 0.001 0.000 0.354 133 S C -0.953 173.566 174.600 -0.134 0.000 1.034 133 S CA 0.886 59.010 58.200 -0.126 0.000 1.084 133 S CB -1.763 61.350 63.200 -0.144 0.000 0.903 133 S HN 0.446 nan 8.310 nan 0.000 0.470 134 W N 2.107 123.411 121.300 0.007 0.000 2.308 134 W HA 0.407 5.067 4.660 0.001 0.000 0.324 134 W C 0.901 177.437 176.519 0.029 0.000 1.387 134 W CA -0.029 57.344 57.345 0.047 0.000 1.250 134 W CB 0.366 29.910 29.460 0.140 0.000 1.257 134 W HN 0.116 nan 8.180 nan 0.000 0.554 135 K N 2.088 122.631 120.400 0.238 0.000 2.281 135 K HA 0.422 4.742 4.320 0.001 0.000 0.242 135 K C -0.187 176.515 176.600 0.171 0.000 0.971 135 K CA -1.636 54.741 56.287 0.151 0.000 0.834 135 K CB 1.586 34.136 32.500 0.083 0.000 1.181 135 K HN 0.216 nan 8.250 nan 0.000 0.435 136 R N 0.198 120.770 120.500 0.119 0.000 2.494 136 R HA -0.089 4.252 4.340 0.001 0.000 0.291 136 R C 0.755 177.122 176.300 0.111 0.000 0.953 136 R CA 2.136 58.299 56.100 0.105 0.000 1.098 136 R CB -0.498 29.844 30.300 0.070 0.000 0.911 136 R HN 0.881 nan 8.270 nan 0.000 0.407 137 G N 2.729 111.601 108.800 0.120 0.000 2.195 137 G HA2 -0.252 3.708 3.960 0.001 0.000 0.246 137 G HA3 -0.252 3.708 3.960 0.001 0.000 0.246 137 G C -0.522 174.472 174.900 0.157 0.000 0.984 137 G CA 0.127 45.299 45.100 0.119 0.000 0.633 137 G HN 0.684 nan 8.290 nan 0.000 0.525 138 D N 1.183 121.707 120.400 0.207 0.000 2.425 138 D HA 0.415 5.056 4.640 0.001 0.000 0.247 138 D C 0.070 176.555 176.300 0.309 0.000 1.147 138 D CA 0.329 54.493 54.000 0.273 0.000 0.879 138 D CB 1.252 42.269 40.800 0.363 0.000 1.179 138 D HN 0.389 nan 8.370 nan 0.000 0.456 139 D N 2.494 123.070 120.400 0.294 0.000 2.359 139 D HA 0.204 4.844 4.640 0.001 0.000 0.230 139 D C -1.731 174.803 176.300 0.389 0.000 1.118 139 D CA -1.943 52.232 54.000 0.291 0.000 0.844 139 D CB 1.486 42.453 40.800 0.278 0.000 1.059 139 D HN -0.061 nan 8.370 nan 0.000 0.493 140 P HA -0.162 nan 4.420 nan 0.000 0.216 140 P C 0.876 178.505 177.300 0.548 0.000 1.157 140 P CA 1.276 64.609 63.100 0.389 0.000 0.880 140 P CB 0.042 31.759 31.700 0.028 0.000 0.791 141 W N -0.515 121.043 121.300 0.430 0.000 2.358 141 W HA -0.170 4.490 4.660 0.001 0.000 0.303 141 W C 2.498 179.342 176.519 0.543 0.000 1.208 141 W CA 1.345 58.941 57.345 0.418 0.000 1.274 141 W CB -1.312 28.236 29.460 0.147 0.000 1.138 141 W HN -0.084 nan 8.180 nan 0.000 0.515 142 T N 0.114 115.083 114.554 0.691 0.000 2.720 142 T HA -0.205 4.146 4.350 0.001 0.000 0.268 142 T C 1.444 176.272 174.700 0.215 0.000 1.037 142 T CA 1.521 63.831 62.100 0.349 0.000 1.144 142 T CB -0.318 68.647 68.868 0.161 0.000 0.864 142 T HN 0.079 nan 8.240 nan 0.000 0.444 143 E N 0.510 120.924 120.200 0.357 0.000 2.072 143 E HA -0.120 4.230 4.350 0.001 0.000 0.191 143 E C 1.976 178.895 176.600 0.532 0.000 0.985 143 E CA 1.075 57.695 56.400 0.368 0.000 0.801 143 E CB -0.478 29.470 29.700 0.413 0.000 0.750 143 E HN 0.686 nan 8.360 nan 0.000 0.452 144 H N 0.337 119.801 119.070 0.658 0.000 2.290 144 H HA -0.122 4.434 4.556 0.001 0.000 0.298 144 H C 2.019 177.647 175.328 0.499 0.000 1.087 144 H CA 1.588 58.099 56.048 0.772 0.000 1.291 144 H CB 0.181 30.404 29.762 0.769 0.000 1.369 144 H HN 0.199 nan 8.280 nan 0.000 0.492 145 A N 0.706 123.854 122.820 0.546 0.000 1.930 145 A HA -0.175 4.146 4.320 0.001 0.000 0.217 145 A C 2.220 179.820 177.584 0.026 0.000 1.175 145 A CA 1.609 53.806 52.037 0.266 0.000 0.627 145 A CB -0.463 18.650 19.000 0.189 0.000 0.815 145 A HN 0.453 nan 8.150 nan 0.000 0.443 146 K N -1.527 118.800 120.400 -0.122 0.000 2.057 146 K HA -0.189 4.132 4.320 0.001 0.000 0.207 146 K C 1.693 177.990 176.600 -0.505 0.000 1.049 146 K CA 1.833 57.868 56.287 -0.420 0.000 0.931 146 K CB -0.247 31.855 32.500 -0.663 0.000 0.714 146 K HN 0.688 nan 8.250 nan 0.000 0.440 147 W N -0.963 120.135 121.300 -0.337 0.000 2.683 147 W HA 0.168 4.828 4.660 0.001 0.000 0.267 147 W C 0.114 176.208 176.519 -0.707 0.000 1.243 147 W CA -0.597 56.310 57.345 -0.730 0.000 1.380 147 W CB 0.523 29.151 29.460 -1.387 0.000 1.063 147 W HN -0.104 nan 8.180 nan 0.000 0.599 148 F N 0.613 120.824 119.950 0.436 0.000 2.577 148 F HA 0.342 4.869 4.527 0.001 0.000 0.342 148 F C -1.803 174.179 175.800 0.302 0.000 1.479 148 F CA -2.964 55.265 58.000 0.382 0.000 1.110 148 F CB -0.260 39.027 39.000 0.479 0.000 1.306 148 F HN -0.269 nan 8.300 nan 0.000 0.554 149 P HA -0.139 nan 4.420 nan 0.000 0.220 149 P C 1.426 178.832 177.300 0.177 0.000 1.148 149 P CA 1.349 64.564 63.100 0.191 0.000 0.803 149 P CB 0.240 32.004 31.700 0.107 0.000 0.782 150 S N -1.830 113.992 115.700 0.204 0.000 2.575 150 S HA 0.024 4.494 4.470 0.001 0.000 0.215 150 S C 0.867 175.570 174.600 0.171 0.000 0.966 150 S CA -0.523 57.774 58.200 0.162 0.000 0.911 150 S CB -1.535 61.759 63.200 0.156 0.000 0.780 150 S HN 0.161 nan 8.310 nan 0.000 0.514 151 C N 2.624 122.057 119.300 0.222 0.000 2.592 151 C HA 0.191 4.651 4.460 0.001 0.000 0.408 151 C C 1.815 176.794 174.990 -0.019 0.000 1.436 151 C CA 0.016 59.155 59.018 0.202 0.000 1.595 151 C CB -0.839 27.074 27.740 0.288 0.000 2.487 151 C HN 0.727 nan 8.230 nan 0.000 0.610 152 Q N 3.218 122.881 119.800 -0.228 0.000 2.172 152 Q HA -0.087 4.253 4.340 0.001 0.000 0.200 152 Q C 1.614 177.324 176.000 -0.483 0.000 0.964 152 Q CA 1.617 57.164 55.803 -0.427 0.000 0.855 152 Q CB -0.117 28.287 28.738 -0.557 0.000 0.918 152 Q HN 0.968 nan 8.270 nan 0.000 0.444 153 F N 1.229 120.718 119.950 -0.768 0.000 2.102 153 F HA -0.240 4.288 4.527 0.001 0.000 0.298 153 F C 1.864 177.575 175.800 -0.149 0.000 1.105 153 F CA 1.158 58.943 58.000 -0.358 0.000 1.239 153 F CB -0.396 38.481 39.000 -0.206 0.000 0.991 153 F HN 0.093 nan 8.300 nan 0.000 0.474 154 L N 0.549 121.631 121.223 -0.234 0.000 1.990 154 L HA -0.220 4.121 4.340 0.001 0.000 0.213 154 L C 2.136 178.794 176.870 -0.353 0.000 1.072 154 L CA 2.009 56.677 54.840 -0.287 0.000 0.755 154 L CB -1.087 40.824 42.059 -0.246 0.000 0.889 154 L HN 0.285 nan 8.230 nan 0.000 0.432 155 L N -0.844 120.239 121.223 -0.234 0.000 2.056 155 L HA -0.174 4.166 4.340 0.001 0.000 0.207 155 L C 2.859 179.583 176.870 -0.243 0.000 1.078 155 L CA 1.427 56.156 54.840 -0.185 0.000 0.749 155 L CB -0.513 41.483 42.059 -0.106 0.000 0.901 155 L HN 0.302 nan 8.230 nan 0.000 0.433 156 R N -0.502 119.830 120.500 -0.280 0.000 2.081 156 R HA -0.143 4.198 4.340 0.001 0.000 0.235 156 R C 2.381 178.472 176.300 -0.348 0.000 1.131 156 R CA 1.807 57.748 56.100 -0.264 0.000 0.960 156 R CB -0.019 30.141 30.300 -0.233 0.000 0.856 156 R HN 0.280 nan 8.270 nan 0.000 0.436 157 S N 0.058 115.435 115.700 -0.538 0.000 2.377 157 S HA 0.018 4.488 4.470 0.001 0.000 0.223 157 S C 1.518 175.697 174.600 -0.703 0.000 1.030 157 S CA 0.802 58.617 58.200 -0.641 0.000 0.970 157 S CB 0.169 62.840 63.200 -0.882 0.000 0.830 157 S HN 0.209 nan 8.310 nan 0.000 0.473 158 K N 0.381 120.312 120.400 -0.781 0.000 2.370 158 K HA 0.343 4.664 4.320 0.001 0.000 0.194 158 K C 0.960 177.325 176.600 -0.391 0.000 1.070 158 K CA 0.564 56.367 56.287 -0.807 0.000 0.998 158 K CB 0.272 32.057 32.500 -1.191 0.000 0.911 158 K HN 0.398 nan 8.250 nan 0.000 0.533 159 G N 1.447 110.092 108.800 -0.259 0.000 2.690 159 G HA2 -0.241 3.720 3.960 0.001 0.000 0.686 159 G HA3 -0.241 3.720 3.960 0.001 0.000 0.686 159 G C 0.213 175.094 174.900 -0.030 0.000 1.277 159 G CA -0.256 44.769 45.100 -0.125 0.000 0.799 159 G HN 0.126 nan 8.290 nan 0.000 0.613 160 R N -0.009 120.479 120.500 -0.022 0.000 2.081 160 R HA -0.075 4.266 4.340 0.001 0.000 0.235 160 R C 2.124 178.458 176.300 0.056 0.000 1.131 160 R CA 2.027 58.135 56.100 0.012 0.000 0.960 160 R CB -0.226 30.062 30.300 -0.019 0.000 0.856 160 R HN 0.631 nan 8.270 nan 0.000 0.436 161 D N 0.075 120.501 120.400 0.043 0.000 2.117 161 D HA -0.191 4.449 4.640 0.001 0.000 0.197 161 D C 1.528 177.897 176.300 0.116 0.000 0.987 161 D CA 1.010 55.050 54.000 0.067 0.000 0.829 161 D CB -0.341 40.480 40.800 0.036 0.000 0.961 161 D HN 0.089 nan 8.370 nan 0.000 0.460 162 F N 1.549 121.478 119.950 -0.034 0.000 2.069 162 F HA -0.262 4.265 4.527 0.001 0.000 0.298 162 F C 2.246 178.035 175.800 -0.018 0.000 1.113 162 F CA 1.289 59.261 58.000 -0.047 0.000 1.214 162 F CB -0.391 38.535 39.000 -0.124 0.000 0.978 162 F HN -0.196 nan 8.300 nan 0.000 0.474 163 V N 0.368 120.346 119.914 0.106 0.000 2.295 163 V HA -0.354 3.766 4.120 0.001 0.000 0.246 163 V C 2.579 178.652 176.094 -0.035 0.000 1.049 163 V CA 2.367 64.680 62.300 0.021 0.000 1.024 163 V CB -1.131 30.756 31.823 0.106 0.000 0.648 163 V HN 0.537 nan 8.190 nan 0.000 0.447 164 H N 0.113 119.148 119.070 -0.059 0.000 2.352 164 H HA -0.154 4.403 4.556 0.001 0.000 0.299 164 H C 2.454 177.729 175.328 -0.089 0.000 1.097 164 H CA 2.014 58.028 56.048 -0.058 0.000 1.311 164 H CB 0.141 29.882 29.762 -0.034 0.000 1.377 164 H HN 0.429 nan 8.280 nan 0.000 0.504 165 S N -0.282 115.367 115.700 -0.085 0.000 2.368 165 S HA -0.092 4.379 4.470 0.001 0.000 0.224 165 S C 2.451 176.929 174.600 -0.203 0.000 1.029 165 S CA 0.979 59.094 58.200 -0.141 0.000 0.988 165 S CB -0.201 62.940 63.200 -0.097 0.000 0.838 165 S HN 0.208 nan 8.310 nan 0.000 0.462 166 V N 2.105 121.826 119.914 -0.321 0.000 2.407 166 V HA -0.157 3.963 4.120 0.001 0.000 0.248 166 V C 2.604 178.609 176.094 -0.148 0.000 1.055 166 V CA 1.411 63.532 62.300 -0.299 0.000 1.049 166 V CB -0.592 30.884 31.823 -0.578 0.000 0.662 166 V HN 0.426 nan 8.190 nan 0.000 0.455 167 Q N 0.305 119.986 119.800 -0.199 0.000 2.124 167 Q HA -0.224 4.116 4.340 0.001 0.000 0.202 167 Q C 2.198 178.092 176.000 -0.177 0.000 0.977 167 Q CA 1.920 57.616 55.803 -0.179 0.000 0.850 167 Q CB -0.257 28.375 28.738 -0.177 0.000 0.901 167 Q HN 0.863 nan 8.270 nan 0.000 0.429 168 E N -0.007 120.052 120.200 -0.235 0.000 2.285 168 E HA -0.073 4.277 4.350 0.001 0.000 0.194 168 E C 1.728 178.246 176.600 -0.137 0.000 0.997 168 E CA 1.416 57.695 56.400 -0.200 0.000 0.845 168 E CB -0.189 29.364 29.700 -0.245 0.000 0.782 168 E HN 0.366 nan 8.360 nan 0.000 0.491 169 T N -1.781 112.713 114.554 -0.099 0.000 3.051 169 T HA -0.002 4.349 4.350 0.001 0.000 0.255 169 T C 0.673 175.185 174.700 -0.312 0.000 1.085 169 T CA 0.321 62.328 62.100 -0.155 0.000 1.109 169 T CB -0.151 68.644 68.868 -0.123 0.000 0.921 169 T HN 0.136 nan 8.240 nan 0.000 0.488 170 H N 1.129 120.091 119.070 -0.181 0.000 2.476 170 H HA 0.753 5.309 4.556 0.001 0.000 0.256 170 H C -0.289 174.906 175.328 -0.220 0.000 1.321 170 H CA -0.253 55.675 56.048 -0.201 0.000 1.056 170 H CB -0.031 29.586 29.762 -0.243 0.000 1.643 170 H HN 0.229 nan 8.280 nan 0.000 0.541 171 S N 0.000 115.624 115.700 -0.127 0.000 2.498 171 S HA 0.000 4.470 4.470 0.001 0.000 0.327 171 S CA 0.000 58.128 58.200 -0.120 0.000 1.107 171 S CB 0.000 63.122 63.200 -0.131 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517