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 1oxn_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 0.021 0.000 1.274 71 A CA 0.000 52.049 52.037 0.020 0.000 0.836 71 A CB 0.000 19.012 19.000 0.020 0.000 0.831 72 G N 0.246 109.061 108.800 0.024 0.000 2.542 72 G HA2 0.714 4.675 3.960 0.001 0.000 0.208 72 G HA3 0.714 4.675 3.960 0.001 0.000 0.208 72 G C 0.821 175.737 174.900 0.027 0.000 1.976 72 G CA 0.797 45.912 45.100 0.024 0.000 0.722 72 G HN 2.086 nan 8.290 nan 0.000 0.798 73 A N -0.370 122.468 122.820 0.031 0.000 2.448 73 A HA 0.560 4.880 4.320 0.001 0.000 0.239 73 A C 0.085 177.693 177.584 0.039 0.000 1.080 73 A CA 0.701 52.759 52.037 0.034 0.000 0.779 73 A CB -0.013 19.009 19.000 0.037 0.000 1.026 73 A HN 0.404 nan 8.150 nan 0.000 0.499 74 T N 1.400 115.979 114.554 0.042 0.000 2.863 74 T HA 0.425 4.776 4.350 0.001 0.000 0.285 74 T C -0.360 174.377 174.700 0.061 0.000 1.009 74 T CA -0.451 61.679 62.100 0.049 0.000 0.989 74 T CB 0.855 69.749 68.868 0.044 0.000 1.004 74 T HN 0.465 nan 8.240 nan 0.000 0.455 75 L N 3.356 124.624 121.223 0.076 0.000 2.601 75 L HA 0.140 4.481 4.340 0.001 0.000 0.277 75 L C 0.748 177.680 176.870 0.103 0.000 1.219 75 L CA 0.600 55.501 54.840 0.101 0.000 0.915 75 L CB -0.163 41.970 42.059 0.123 0.000 1.160 75 L HN 0.670 nan 8.230 nan 0.000 0.494 76 S N 5.122 120.879 115.700 0.095 0.000 2.572 76 S HA 0.180 4.651 4.470 0.001 0.000 0.279 76 S C 1.352 176.037 174.600 0.142 0.000 1.341 76 S CA -0.443 57.807 58.200 0.083 0.000 1.043 76 S CB 0.648 63.871 63.200 0.038 0.000 0.887 76 S HN 0.526 nan 8.310 nan 0.000 0.516 77 R N 1.049 121.632 120.500 0.138 0.000 2.254 77 R HA 0.083 4.424 4.340 0.001 0.000 0.195 77 R C 1.197 177.627 176.300 0.217 0.000 0.957 77 R CA 0.069 56.309 56.100 0.233 0.000 1.024 77 R CB -0.029 30.372 30.300 0.168 0.000 0.952 77 R HN 0.682 nan 8.270 nan 0.000 0.484 78 G N 3.019 111.836 108.800 0.027 0.000 2.361 78 G HA2 0.225 4.186 3.960 0.001 0.000 0.260 78 G HA3 0.225 4.186 3.960 0.001 0.000 0.260 78 G C -2.431 172.210 174.900 -0.433 0.000 1.261 78 G CA -0.836 44.212 45.100 -0.086 0.000 0.897 78 G HN -0.047 nan 8.290 nan 0.000 0.499 79 P HA 0.168 nan 4.420 nan 0.000 0.269 79 P C 0.942 178.005 177.300 -0.394 0.000 1.209 79 P CA 0.075 62.688 63.100 -0.810 0.000 0.776 79 P CB 1.095 32.752 31.700 -0.070 0.000 0.876 80 A N 2.757 125.359 122.820 -0.364 0.000 1.940 80 A HA -0.139 4.182 4.320 0.001 0.000 0.219 80 A C 0.788 178.351 177.584 -0.034 0.000 1.176 80 A CA 1.540 53.464 52.037 -0.188 0.000 0.631 80 A CB -0.820 18.113 19.000 -0.112 0.000 0.814 80 A HN 0.518 nan 8.150 nan 0.000 0.446 81 F N -0.686 119.243 119.950 -0.036 0.000 2.809 81 F HA 0.468 4.995 4.527 0.001 0.000 0.369 81 F C -2.612 173.231 175.800 0.072 0.000 1.225 81 F CA -3.324 54.675 58.000 -0.001 0.000 1.201 81 F CB 1.335 40.360 39.000 0.040 0.000 1.527 81 F HN -0.042 nan 8.300 nan 0.000 0.565 82 P HA -0.087 nan 4.420 nan 0.000 0.216 82 P C 1.807 179.120 177.300 0.021 0.000 1.150 82 P CA 1.820 65.031 63.100 0.185 0.000 0.837 82 P CB 0.218 31.989 31.700 0.118 0.000 0.786 83 G N -0.700 108.115 108.800 0.026 0.000 2.475 83 G HA2 -0.233 3.727 3.960 0.001 0.000 0.220 83 G HA3 -0.233 3.727 3.960 0.001 0.000 0.220 83 G C 1.226 175.799 174.900 -0.545 0.000 1.125 83 G CA 0.716 45.690 45.100 -0.210 0.000 0.755 83 G HN 0.177 nan 8.290 nan 0.000 0.565 84 M N 1.643 120.733 119.600 -0.850 0.000 2.530 84 M HA 0.189 4.670 4.480 0.001 0.000 0.231 84 M C 2.306 178.089 176.300 -0.862 0.000 1.180 84 M CA -0.175 54.597 55.300 -0.880 0.000 0.985 84 M CB -0.092 31.755 32.600 -1.254 0.000 1.623 84 M HN 0.213 nan 8.290 nan 0.000 0.475 85 G N -0.086 108.202 108.800 -0.853 0.000 2.559 85 G HA2 -0.085 3.876 3.960 0.001 0.000 0.216 85 G HA3 -0.085 3.876 3.960 0.001 0.000 0.216 85 G C 0.768 175.173 174.900 -0.825 0.000 1.126 85 G CA 0.279 44.621 45.100 -1.263 0.000 0.778 85 G HN 0.488 nan 8.290 nan 0.000 0.543 86 S N -0.360 115.019 115.700 -0.534 0.000 2.480 86 S HA 0.251 4.721 4.470 0.001 0.000 0.286 86 S C 1.086 175.513 174.600 -0.288 0.000 1.180 86 S CA -0.283 57.723 58.200 -0.323 0.000 1.075 86 S CB 1.814 64.882 63.200 -0.219 0.000 0.996 86 S HN 0.386 nan 8.310 nan 0.000 0.487 87 E N 2.720 122.810 120.200 -0.183 0.000 2.085 87 E HA -0.197 4.153 4.350 0.001 0.000 0.194 87 E C 1.522 178.080 176.600 -0.071 0.000 0.994 87 E CA 1.202 57.540 56.400 -0.102 0.000 0.801 87 E CB -0.068 29.618 29.700 -0.023 0.000 0.743 87 E HN 0.805 nan 8.360 nan 0.000 0.453 88 E N 0.422 120.580 120.200 -0.070 0.000 2.153 88 E HA -0.166 4.184 4.350 0.001 0.000 0.194 88 E C 2.202 178.768 176.600 -0.058 0.000 0.988 88 E CA 0.688 57.060 56.400 -0.047 0.000 0.811 88 E CB -0.033 29.640 29.700 -0.045 0.000 0.746 88 E HN 0.384 nan 8.360 nan 0.000 0.466 89 L N -0.151 121.003 121.223 -0.114 0.000 2.056 89 L HA -0.116 4.224 4.340 0.001 0.000 0.207 89 L C 2.739 179.534 176.870 -0.125 0.000 1.078 89 L CA 0.936 55.688 54.840 -0.148 0.000 0.749 89 L CB -0.482 41.435 42.059 -0.236 0.000 0.901 89 L HN 0.028 nan 8.230 nan 0.000 0.433 90 R N 0.111 120.545 120.500 -0.110 0.000 2.081 90 R HA -0.149 4.191 4.340 0.001 0.000 0.235 90 R C 2.335 178.748 176.300 0.188 0.000 1.131 90 R CA 1.149 57.264 56.100 0.026 0.000 0.960 90 R CB -0.421 29.918 30.300 0.065 0.000 0.856 90 R HN 0.331 nan 8.270 nan 0.000 0.436 91 L N 0.506 121.823 121.223 0.156 0.000 2.042 91 L HA -0.193 4.148 4.340 0.001 0.000 0.210 91 L C 2.376 179.387 176.870 0.235 0.000 1.076 91 L CA 1.601 56.572 54.840 0.219 0.000 0.749 91 L CB -0.532 41.568 42.059 0.068 0.000 0.893 91 L HN 0.244 nan 8.230 nan 0.000 0.432 92 A N -0.468 122.419 122.820 0.111 0.000 2.019 92 A HA -0.214 4.107 4.320 0.001 0.000 0.219 92 A C 2.378 180.048 177.584 0.143 0.000 1.164 92 A CA 1.720 53.811 52.037 0.090 0.000 0.644 92 A CB -0.601 18.395 19.000 -0.007 0.000 0.805 92 A HN 0.649 nan 8.150 nan 0.000 0.449 93 S N -1.247 114.504 115.700 0.084 0.000 2.474 93 S HA -0.037 4.433 4.470 0.001 0.000 0.235 93 S C 1.122 175.762 174.600 0.066 0.000 0.997 93 S CA 0.834 59.059 58.200 0.042 0.000 0.949 93 S CB -0.686 62.466 63.200 -0.079 0.000 0.766 93 S HN 0.380 nan 8.310 nan 0.000 0.517 94 F N 1.945 122.034 119.950 0.232 0.000 2.731 94 F HA 0.242 4.769 4.527 0.001 0.000 0.304 94 F C 1.710 177.643 175.800 0.222 0.000 1.133 94 F CA -1.005 57.092 58.000 0.161 0.000 1.380 94 F CB -0.799 38.115 39.000 -0.144 0.000 1.079 94 F HN 0.345 nan 8.300 nan 0.000 0.550 95 Y N 0.898 121.337 120.300 0.232 0.000 2.241 95 Y HA -0.247 4.304 4.550 0.001 0.000 0.286 95 Y C 1.321 177.345 175.900 0.207 0.000 1.166 95 Y CA 1.525 59.733 58.100 0.179 0.000 1.203 95 Y CB -1.143 37.385 38.460 0.113 0.000 0.977 95 Y HN 0.211 nan 8.280 nan 0.000 0.529 96 D N -1.354 118.663 120.400 -0.638 0.000 2.559 96 D HA -0.041 4.599 4.640 0.001 0.000 0.234 96 D C -0.103 176.206 176.300 0.016 0.000 1.226 96 D CA -0.685 53.043 54.000 -0.454 0.000 0.830 96 D CB -1.238 39.116 40.800 -0.743 0.000 1.028 96 D HN 0.586 nan 8.370 nan 0.000 0.492 97 W N 2.646 123.892 121.300 -0.090 0.000 2.381 97 W HA 0.214 4.874 4.660 0.001 0.000 0.321 97 W C -2.310 174.155 176.519 -0.089 0.000 1.407 97 W CA -1.620 55.640 57.345 -0.142 0.000 1.274 97 W CB 0.650 30.109 29.460 -0.001 0.000 1.310 97 W HN -0.090 nan 8.180 nan 0.000 0.551 98 P HA -0.104 nan 4.420 nan 0.000 0.264 98 P C 0.669 177.724 177.300 -0.408 0.000 1.193 98 P CA 0.228 63.063 63.100 -0.442 0.000 0.763 98 P CB 0.640 32.038 31.700 -0.504 0.000 0.810 99 L N 2.529 123.637 121.223 -0.192 0.000 2.081 99 L HA -0.218 4.122 4.340 0.001 0.000 0.212 99 L C 2.393 179.185 176.870 -0.129 0.000 1.080 99 L CA 2.510 57.282 54.840 -0.114 0.000 0.754 99 L CB -1.801 40.222 42.059 -0.060 0.000 0.893 99 L HN 0.473 nan 8.230 nan 0.000 0.433 100 T N -2.659 111.801 114.554 -0.158 0.000 2.962 100 T HA 0.029 4.380 4.350 0.001 0.000 0.270 100 T C 1.026 175.639 174.700 -0.145 0.000 1.088 100 T CA 0.505 62.529 62.100 -0.127 0.000 1.127 100 T CB -0.534 68.264 68.868 -0.116 0.000 0.883 100 T HN 0.259 nan 8.240 nan 0.000 0.493 101 A N 2.181 124.833 122.820 -0.281 0.000 2.376 101 A HA 0.333 4.653 4.320 0.001 0.000 0.298 101 A C 0.656 178.216 177.584 -0.039 0.000 1.271 101 A CA -0.616 51.274 52.037 -0.244 0.000 0.926 101 A CB 0.083 18.627 19.000 -0.761 0.000 1.141 101 A HN 0.430 nan 8.150 nan 0.000 0.539 102 E N 2.350 122.588 120.200 0.064 0.000 2.320 102 E HA 0.173 4.523 4.350 0.001 0.000 0.234 102 E C -0.816 175.860 176.600 0.126 0.000 1.290 102 E CA 0.097 56.547 56.400 0.083 0.000 1.545 102 E CB 0.173 29.907 29.700 0.058 0.000 1.379 102 E HN 0.372 nan 8.360 nan 0.000 0.437 103 V N 2.810 122.839 119.914 0.192 0.000 2.444 103 V HA 0.240 4.360 4.120 0.001 0.000 0.294 103 V C -2.326 173.769 176.094 0.002 0.000 1.022 103 V CA -2.303 60.047 62.300 0.084 0.000 0.850 103 V CB 1.877 33.713 31.823 0.020 0.000 0.992 103 V HN 0.086 nan 8.190 nan 0.000 0.426 104 P HA 0.206 nan 4.420 nan 0.000 0.267 104 P C -2.237 174.750 177.300 -0.523 0.000 1.205 104 P CA -1.454 61.528 63.100 -0.196 0.000 0.765 104 P CB 0.426 32.043 31.700 -0.138 0.000 0.828 105 P HA -0.229 nan 4.420 nan 0.000 0.217 105 P C 1.164 177.919 177.300 -0.908 0.000 1.151 105 P CA 1.606 63.909 63.100 -1.328 0.000 0.849 105 P CB 0.022 31.222 31.700 -0.833 0.000 0.787 106 E N -0.612 119.307 120.200 -0.470 0.000 2.070 106 E HA -0.167 4.184 4.350 0.001 0.000 0.197 106 E C 2.040 178.466 176.600 -0.291 0.000 1.004 106 E CA 1.094 57.322 56.400 -0.286 0.000 0.805 106 E CB -1.220 28.383 29.700 -0.161 0.000 0.744 106 E HN 0.248 nan 8.360 nan 0.000 0.451 107 L N -0.160 120.871 121.223 -0.320 0.000 2.056 107 L HA -0.117 4.223 4.340 0.001 0.000 0.207 107 L C 2.328 178.973 176.870 -0.375 0.000 1.078 107 L CA 0.729 55.404 54.840 -0.275 0.000 0.749 107 L CB -0.356 41.578 42.059 -0.208 0.000 0.901 107 L HN 0.156 nan 8.230 nan 0.000 0.433 108 L N -0.290 120.594 121.223 -0.565 0.000 2.017 108 L HA -0.198 4.142 4.340 0.001 0.000 0.208 108 L C 2.863 179.592 176.870 -0.236 0.000 1.073 108 L CA 1.355 55.874 54.840 -0.535 0.000 0.745 108 L CB -0.665 40.735 42.059 -1.099 0.000 0.894 108 L HN 0.221 nan 8.230 nan 0.000 0.432 109 A N -0.242 122.382 122.820 -0.327 0.000 1.933 109 A HA -0.148 4.173 4.320 0.001 0.000 0.218 109 A C 2.499 180.056 177.584 -0.046 0.000 1.175 109 A CA 1.626 53.638 52.037 -0.042 0.000 0.628 109 A CB -0.741 18.244 19.000 -0.026 0.000 0.814 109 A HN 0.403 nan 8.150 nan 0.000 0.444 110 A N -0.246 122.507 122.820 -0.112 0.000 1.933 110 A HA 0.216 4.536 4.320 0.001 0.000 0.218 110 A C 2.215 179.705 177.584 -0.157 0.000 1.175 110 A CA 1.725 53.746 52.037 -0.028 0.000 0.628 110 A CB -0.746 18.248 19.000 -0.011 0.000 0.814 110 A HN 1.109 nan 8.150 nan 0.000 0.444 111 A N -1.822 120.652 122.820 -0.578 0.000 2.259 111 A HA 0.423 4.744 4.320 0.001 0.000 0.208 111 A C 1.657 178.967 177.584 -0.457 0.000 1.201 111 A CA 1.140 52.383 52.037 -1.323 0.000 0.824 111 A CB -0.994 17.383 19.000 -1.038 0.000 0.838 111 A HN 1.850 nan 8.150 nan 0.000 0.485 112 G N -2.184 106.593 108.800 -0.038 0.000 2.176 112 G HA2 -0.218 3.743 3.960 0.001 0.000 0.232 112 G HA3 -0.218 3.743 3.960 0.001 0.000 0.232 112 G C -0.101 174.792 174.900 -0.011 0.000 0.986 112 G CA 0.020 45.124 45.100 0.007 0.000 0.643 112 G HN 0.315 nan 8.290 nan 0.000 0.522 113 F N 0.914 120.949 119.950 0.142 0.000 2.399 113 F HA 0.755 5.282 4.527 0.001 0.000 0.334 113 F C 0.538 176.484 175.800 0.242 0.000 1.097 113 F CA -1.298 56.762 58.000 0.100 0.000 1.076 113 F CB 1.054 40.040 39.000 -0.024 0.000 1.162 113 F HN 0.200 nan 8.300 nan 0.000 0.495 114 F N -0.676 119.414 119.950 0.234 0.000 2.577 114 F HA 0.487 5.014 4.527 0.001 0.000 0.318 114 F C -0.562 175.082 175.800 -0.259 0.000 1.065 114 F CA -1.265 56.679 58.000 -0.092 0.000 0.929 114 F CB 0.863 39.801 39.000 -0.103 0.000 1.237 114 F HN 0.537 nan 8.300 nan 0.000 0.468 115 H N 1.270 119.844 119.070 -0.827 0.000 2.722 115 H HA 0.412 4.969 4.556 0.001 0.000 0.328 115 H C -0.643 174.578 175.328 -0.178 0.000 1.067 115 H CA -0.012 55.670 56.048 -0.610 0.000 1.447 115 H CB 1.016 30.313 29.762 -0.774 0.000 1.469 115 H HN 0.940 nan 8.280 nan 0.000 0.544 116 T N 2.116 116.570 114.554 -0.166 0.000 2.885 116 T HA 0.584 4.935 4.350 0.001 0.000 0.285 116 T C 0.538 175.053 174.700 -0.309 0.000 1.019 116 T CA -0.028 61.962 62.100 -0.183 0.000 1.010 116 T CB 1.819 70.646 68.868 -0.069 0.000 1.022 116 T HN 0.990 nan 8.240 nan 0.000 0.466 117 G N 1.822 110.437 108.800 -0.308 0.000 2.642 117 G HA2 -0.174 3.787 3.960 0.001 0.000 0.231 117 G HA3 -0.174 3.787 3.960 0.001 0.000 0.231 117 G C -0.212 174.393 174.900 -0.492 0.000 1.338 117 G CA 0.326 45.289 45.100 -0.229 0.000 0.883 117 G HN 1.101 nan 8.290 nan 0.000 0.570 118 H N 0.248 119.293 119.070 -0.042 0.000 2.785 118 H HA 0.408 4.964 4.556 0.001 0.000 0.268 118 H C 1.458 176.839 175.328 0.088 0.000 1.153 118 H CA 0.507 56.568 56.048 0.021 0.000 1.111 118 H CB 0.865 30.626 29.762 -0.002 0.000 1.633 118 H HN 0.472 nan 8.280 nan 0.000 0.576 119 Q N 0.179 120.099 119.800 0.200 0.000 3.042 119 Q HA 0.107 4.447 4.340 0.001 0.000 0.201 119 Q C 0.348 176.413 176.000 0.108 0.000 1.156 119 Q CA -0.020 55.843 55.803 0.101 0.000 0.440 119 Q CB 0.588 29.360 28.738 0.056 0.000 5.406 119 Q HN 0.323 nan 8.270 nan 0.000 0.316 120 D N -0.500 119.910 120.400 0.017 0.000 2.643 120 D HA 0.117 4.757 4.640 0.001 0.000 0.244 120 D C -0.771 175.804 176.300 0.459 0.000 1.257 120 D CA -0.117 53.846 54.000 -0.062 0.000 0.831 120 D CB 0.081 40.713 40.800 -0.280 0.000 1.043 120 D HN 0.088 nan 8.370 nan 0.000 0.488 121 K N 0.414 121.057 120.400 0.404 0.000 2.249 121 K HA 0.406 4.727 4.320 0.001 0.000 0.280 121 K C 0.104 176.904 176.600 0.333 0.000 1.033 121 K CA -0.604 55.862 56.287 0.298 0.000 0.946 121 K CB 2.164 34.738 32.500 0.124 0.000 1.005 121 K HN 0.125 nan 8.250 nan 0.000 0.469 122 V N 0.016 120.040 119.914 0.182 0.000 3.040 122 V HA 0.661 4.781 4.120 0.001 0.000 0.312 122 V C -0.855 175.125 176.094 -0.190 0.000 1.115 122 V CA -1.161 61.122 62.300 -0.029 0.000 0.998 122 V CB 2.205 34.006 31.823 -0.036 0.000 1.042 122 V HN 0.644 nan 8.190 nan 0.000 0.433 123 R N 1.123 121.353 120.500 -0.450 0.000 2.686 123 R HA 0.547 4.887 4.340 0.001 0.000 0.283 123 R C -1.023 175.186 176.300 -0.152 0.000 0.978 123 R CA -0.330 55.483 56.100 -0.478 0.000 0.897 123 R CB 1.731 31.473 30.300 -0.930 0.000 1.192 123 R HN 1.059 nan 8.270 nan 0.000 0.457 124 C N 4.333 123.626 119.300 -0.013 0.000 2.585 124 C HA 0.169 4.630 4.460 0.001 0.000 0.406 124 C C 2.192 177.317 174.990 0.225 0.000 1.312 124 C CA -0.606 58.374 59.018 -0.063 0.000 1.924 124 C CB -1.244 26.335 27.740 -0.267 0.000 2.578 124 C HN 0.865 nan 8.230 nan 0.000 0.580 125 F N 4.483 124.611 119.950 0.297 0.000 2.269 125 F HA 0.025 4.552 4.527 0.001 0.000 0.301 125 F C 1.371 177.319 175.800 0.246 0.000 1.082 125 F CA 1.282 59.490 58.000 0.347 0.000 1.360 125 F CB -0.880 38.133 39.000 0.022 0.000 1.041 125 F HN 0.593 nan 8.300 nan 0.000 0.512 126 F N 1.594 120.898 119.950 -1.076 0.000 2.148 126 F HA -0.018 4.510 4.527 0.001 0.000 0.285 126 F C 2.572 178.262 175.800 -0.183 0.000 1.092 126 F CA 1.431 58.974 58.000 -0.762 0.000 1.218 126 F CB -0.763 37.736 39.000 -0.835 0.000 1.059 126 F HN 0.200 nan 8.300 nan 0.000 0.490 127 C N -1.869 117.536 119.300 0.175 0.000 2.696 127 C HA 0.191 4.651 4.460 0.001 0.000 0.264 127 C C 1.237 176.283 174.990 0.093 0.000 1.288 127 C CA -0.201 58.924 59.018 0.179 0.000 1.717 127 C CB -1.845 26.055 27.740 0.267 0.000 1.893 127 C HN 0.662 nan 8.230 nan 0.000 0.577 128 Y N 1.553 121.795 120.300 -0.097 0.000 4.604 128 Y HA -0.152 4.399 4.550 0.001 0.000 0.230 128 Y C 1.018 176.771 175.900 -0.246 0.000 1.066 128 Y CA 0.428 58.475 58.100 -0.088 0.000 1.990 128 Y CB -1.542 36.897 38.460 -0.035 0.000 1.619 128 Y HN 0.627 nan 8.280 nan 0.000 0.649 129 G N 0.985 109.430 108.800 -0.591 0.000 2.305 129 G HA2 0.418 4.378 3.960 0.001 0.000 0.243 129 G HA3 0.418 4.378 3.960 0.001 0.000 0.243 129 G C 0.633 175.131 174.900 -0.669 0.000 1.288 129 G CA 0.219 44.486 45.100 -1.387 0.000 0.901 129 G HN 0.915 nan 8.290 nan 0.000 0.516 130 G N 0.913 109.513 108.800 -0.334 0.000 2.417 130 G HA2 0.599 4.559 3.960 0.001 0.000 0.320 130 G HA3 0.599 4.559 3.960 0.001 0.000 0.320 130 G C -0.633 174.242 174.900 -0.043 0.000 1.204 130 G CA -0.597 44.394 45.100 -0.182 0.000 0.923 130 G HN 0.618 nan 8.290 nan 0.000 0.466 131 L N 1.339 122.521 121.223 -0.067 0.000 2.409 131 L HA 0.663 5.004 4.340 0.001 0.000 0.262 131 L C -0.103 176.695 176.870 -0.120 0.000 0.992 131 L CA -0.881 53.833 54.840 -0.210 0.000 0.817 131 L CB 2.621 44.502 42.059 -0.296 0.000 1.350 131 L HN 0.828 nan 8.230 nan 0.000 0.411 132 Q N -0.545 119.051 119.800 -0.341 0.000 2.854 132 Q HA 0.505 4.846 4.340 0.001 0.000 0.331 132 Q C -0.567 175.200 176.000 -0.390 0.000 0.859 132 Q CA -0.814 54.888 55.803 -0.168 0.000 0.787 132 Q CB 1.745 30.457 28.738 -0.044 0.000 1.410 132 Q HN 0.425 nan 8.270 nan 0.000 0.510 133 S N -1.101 114.511 115.700 -0.146 0.000 3.682 133 S HA -0.162 4.309 4.470 0.001 0.000 0.354 133 S C -0.950 173.566 174.600 -0.139 0.000 1.034 133 S CA 0.840 58.963 58.200 -0.129 0.000 1.084 133 S CB -1.767 61.340 63.200 -0.154 0.000 0.903 133 S HN 0.448 nan 8.310 nan 0.000 0.470 134 W N 2.020 123.326 121.300 0.010 0.000 2.251 134 W HA 0.440 5.100 4.660 0.001 0.000 0.327 134 W C 0.903 177.439 176.519 0.029 0.000 1.361 134 W CA 0.053 57.429 57.345 0.052 0.000 1.234 134 W CB 0.406 29.965 29.460 0.166 0.000 1.212 134 W HN 0.070 nan 8.180 nan 0.000 0.557 135 K N 2.326 122.881 120.400 0.257 0.000 2.385 135 K HA 0.379 4.700 4.320 0.001 0.000 0.248 135 K C -0.308 176.396 176.600 0.174 0.000 0.955 135 K CA -1.618 54.762 56.287 0.155 0.000 0.816 135 K CB 2.023 34.574 32.500 0.085 0.000 1.250 135 K HN 0.322 nan 8.250 nan 0.000 0.434 136 R N 0.004 120.576 120.500 0.120 0.000 2.500 136 R HA -0.103 4.238 4.340 0.001 0.000 0.281 136 R C 0.860 177.228 176.300 0.113 0.000 0.953 136 R CA 2.264 58.428 56.100 0.106 0.000 1.108 136 R CB -0.265 30.077 30.300 0.070 0.000 0.901 136 R HN 0.907 nan 8.270 nan 0.000 0.410 137 G N 2.636 111.508 108.800 0.119 0.000 2.225 137 G HA2 -0.272 3.688 3.960 0.001 0.000 0.254 137 G HA3 -0.272 3.688 3.960 0.001 0.000 0.254 137 G C -0.443 174.555 174.900 0.162 0.000 0.988 137 G CA 0.218 45.391 45.100 0.121 0.000 0.625 137 G HN 0.695 nan 8.290 nan 0.000 0.527 138 D N 1.316 121.843 120.400 0.212 0.000 2.450 138 D HA 0.412 5.052 4.640 0.001 0.000 0.247 138 D C 0.125 176.620 176.300 0.326 0.000 1.162 138 D CA 0.398 54.572 54.000 0.289 0.000 0.879 138 D CB 1.111 42.153 40.800 0.402 0.000 1.163 138 D HN 0.415 nan 8.370 nan 0.000 0.472 139 D N 2.777 123.363 120.400 0.311 0.000 2.359 139 D HA 0.214 4.854 4.640 0.001 0.000 0.230 139 D C -1.787 174.756 176.300 0.405 0.000 1.118 139 D CA -1.970 52.211 54.000 0.301 0.000 0.844 139 D CB 1.500 42.469 40.800 0.281 0.000 1.059 139 D HN -0.042 nan 8.370 nan 0.000 0.493 140 P HA -0.150 nan 4.420 nan 0.000 0.216 140 P C 0.849 178.496 177.300 0.578 0.000 1.157 140 P CA 1.275 64.599 63.100 0.373 0.000 0.880 140 P CB 0.052 31.736 31.700 -0.026 0.000 0.791 141 W N -0.668 120.894 121.300 0.437 0.000 2.358 141 W HA -0.158 4.503 4.660 0.001 0.000 0.303 141 W C 2.475 179.323 176.519 0.548 0.000 1.208 141 W CA 1.232 58.825 57.345 0.413 0.000 1.274 141 W CB -1.187 28.340 29.460 0.112 0.000 1.138 141 W HN -0.086 nan 8.180 nan 0.000 0.515 142 T N 0.119 115.101 114.554 0.713 0.000 2.708 142 T HA -0.202 4.149 4.350 0.001 0.000 0.266 142 T C 1.467 176.313 174.700 0.242 0.000 1.037 142 T CA 1.493 63.822 62.100 0.381 0.000 1.146 142 T CB -0.328 68.646 68.868 0.176 0.000 0.865 142 T HN 0.079 nan 8.240 nan 0.000 0.435 143 E N 0.542 120.968 120.200 0.377 0.000 2.077 143 E HA -0.150 4.200 4.350 0.001 0.000 0.193 143 E C 1.984 178.909 176.600 0.542 0.000 0.989 143 E CA 1.163 57.796 56.400 0.389 0.000 0.800 143 E CB -0.456 29.504 29.700 0.433 0.000 0.746 143 E HN 0.682 nan 8.360 nan 0.000 0.452 144 H N 0.252 119.735 119.070 0.688 0.000 2.290 144 H HA -0.115 4.441 4.556 0.001 0.000 0.298 144 H C 2.021 177.644 175.328 0.492 0.000 1.087 144 H CA 1.609 58.130 56.048 0.788 0.000 1.291 144 H CB 0.172 30.411 29.762 0.795 0.000 1.369 144 H HN 0.200 nan 8.280 nan 0.000 0.492 145 A N 0.637 123.786 122.820 0.549 0.000 1.969 145 A HA -0.148 4.172 4.320 0.001 0.000 0.218 145 A C 2.207 179.804 177.584 0.021 0.000 1.169 145 A CA 1.499 53.698 52.037 0.271 0.000 0.635 145 A CB -0.408 18.707 19.000 0.191 0.000 0.810 145 A HN 0.460 nan 8.150 nan 0.000 0.445 146 K N -1.423 118.900 120.400 -0.128 0.000 2.025 146 K HA -0.175 4.145 4.320 0.001 0.000 0.207 146 K C 1.728 178.006 176.600 -0.537 0.000 1.049 146 K CA 1.696 57.721 56.287 -0.436 0.000 0.933 146 K CB -0.271 31.828 32.500 -0.669 0.000 0.714 146 K HN 0.653 nan 8.250 nan 0.000 0.438 147 W N -0.603 120.479 121.300 -0.363 0.000 2.630 147 W HA 0.147 4.808 4.660 0.001 0.000 0.271 147 W C 0.148 176.242 176.519 -0.708 0.000 1.244 147 W CA -0.521 56.370 57.345 -0.757 0.000 1.353 147 W CB 0.442 29.030 29.460 -1.453 0.000 1.080 147 W HN -0.091 nan 8.180 nan 0.000 0.594 148 F N 0.590 120.805 119.950 0.442 0.000 2.542 148 F HA 0.342 4.870 4.527 0.001 0.000 0.323 148 F C -1.798 174.186 175.800 0.308 0.000 1.411 148 F CA -3.015 55.215 58.000 0.383 0.000 1.124 148 F CB -0.231 39.047 39.000 0.463 0.000 1.331 148 F HN -0.268 nan 8.300 nan 0.000 0.560 149 P HA -0.134 nan 4.420 nan 0.000 0.222 149 P C 1.391 178.800 177.300 0.181 0.000 1.147 149 P CA 1.295 64.510 63.100 0.192 0.000 0.790 149 P CB 0.267 32.028 31.700 0.101 0.000 0.780 150 S N -1.680 114.148 115.700 0.213 0.000 2.575 150 S HA 0.016 4.487 4.470 0.001 0.000 0.215 150 S C 0.905 175.609 174.600 0.173 0.000 0.966 150 S CA -0.494 57.806 58.200 0.167 0.000 0.911 150 S CB -1.531 61.766 63.200 0.162 0.000 0.780 150 S HN 0.186 nan 8.310 nan 0.000 0.514 151 C N 2.715 122.155 119.300 0.233 0.000 2.592 151 C HA 0.196 4.656 4.460 0.001 0.000 0.408 151 C C 1.797 176.760 174.990 -0.045 0.000 1.436 151 C CA 0.009 59.153 59.018 0.209 0.000 1.595 151 C CB -0.924 27.013 27.740 0.328 0.000 2.487 151 C HN 0.724 nan 8.230 nan 0.000 0.610 152 Q N 3.237 122.857 119.800 -0.301 0.000 2.167 152 Q HA -0.093 4.247 4.340 0.001 0.000 0.202 152 Q C 1.565 177.252 176.000 -0.520 0.000 0.970 152 Q CA 1.683 57.192 55.803 -0.491 0.000 0.855 152 Q CB -0.109 28.242 28.738 -0.644 0.000 0.911 152 Q HN 0.978 nan 8.270 nan 0.000 0.438 153 F N 0.935 120.412 119.950 -0.788 0.000 2.146 153 F HA -0.175 4.353 4.527 0.001 0.000 0.298 153 F C 1.787 177.483 175.800 -0.173 0.000 1.096 153 F CA 0.918 58.695 58.000 -0.372 0.000 1.275 153 F CB -0.251 38.613 39.000 -0.227 0.000 1.008 153 F HN 0.085 nan 8.300 nan 0.000 0.480 154 L N 0.538 121.607 121.223 -0.256 0.000 2.012 154 L HA -0.180 4.160 4.340 0.001 0.000 0.210 154 L C 2.083 178.719 176.870 -0.390 0.000 1.073 154 L CA 1.962 56.600 54.840 -0.336 0.000 0.748 154 L CB -1.048 40.849 42.059 -0.269 0.000 0.891 154 L HN 0.258 nan 8.230 nan 0.000 0.431 155 L N -0.587 120.485 121.223 -0.253 0.000 2.046 155 L HA -0.178 4.162 4.340 0.001 0.000 0.208 155 L C 2.888 179.602 176.870 -0.261 0.000 1.077 155 L CA 1.537 56.257 54.840 -0.200 0.000 0.747 155 L CB -0.543 41.446 42.059 -0.118 0.000 0.896 155 L HN 0.345 nan 8.230 nan 0.000 0.432 156 R N -0.514 119.806 120.500 -0.301 0.000 2.096 156 R HA -0.135 4.205 4.340 0.001 0.000 0.235 156 R C 2.295 178.376 176.300 -0.365 0.000 1.127 156 R CA 1.756 57.691 56.100 -0.276 0.000 0.968 156 R CB 0.001 30.164 30.300 -0.229 0.000 0.861 156 R HN 0.252 nan 8.270 nan 0.000 0.440 157 S N 0.013 115.368 115.700 -0.575 0.000 2.388 157 S HA 0.046 4.517 4.470 0.001 0.000 0.223 157 S C 1.459 175.616 174.600 -0.738 0.000 1.034 157 S CA 0.722 58.513 58.200 -0.683 0.000 0.963 157 S CB 0.217 62.833 63.200 -0.974 0.000 0.827 157 S HN 0.217 nan 8.310 nan 0.000 0.481 158 K N 0.323 120.237 120.400 -0.809 0.000 2.367 158 K HA 0.343 4.663 4.320 0.001 0.000 0.195 158 K C 0.894 177.252 176.600 -0.403 0.000 1.060 158 K CA 0.527 56.311 56.287 -0.838 0.000 1.022 158 K CB 0.420 32.180 32.500 -1.234 0.000 0.894 158 K HN 0.381 nan 8.250 nan 0.000 0.540 159 G N 1.538 110.173 108.800 -0.275 0.000 2.712 159 G HA2 -0.248 3.713 3.960 0.001 0.000 0.686 159 G HA3 -0.248 3.713 3.960 0.001 0.000 0.686 159 G C 0.227 175.103 174.900 -0.041 0.000 1.321 159 G CA -0.266 44.752 45.100 -0.136 0.000 0.813 159 G HN 0.140 nan 8.290 nan 0.000 0.599 160 R N 0.170 120.652 120.500 -0.030 0.000 2.105 160 R HA -0.077 4.263 4.340 0.001 0.000 0.239 160 R C 2.100 178.430 176.300 0.050 0.000 1.135 160 R CA 1.990 58.093 56.100 0.006 0.000 0.967 160 R CB -0.223 30.063 30.300 -0.022 0.000 0.861 160 R HN 0.632 nan 8.270 nan 0.000 0.442 161 D N 0.216 120.637 120.400 0.036 0.000 2.104 161 D HA -0.198 4.442 4.640 0.001 0.000 0.194 161 D C 1.535 177.899 176.300 0.108 0.000 0.994 161 D CA 1.073 55.110 54.000 0.061 0.000 0.830 161 D CB -0.369 40.451 40.800 0.033 0.000 0.959 161 D HN 0.098 nan 8.370 nan 0.000 0.452 162 F N 1.388 121.311 119.950 -0.045 0.000 2.095 162 F HA -0.245 4.283 4.527 0.001 0.000 0.298 162 F C 2.198 177.979 175.800 -0.031 0.000 1.104 162 F CA 1.216 59.181 58.000 -0.058 0.000 1.232 162 F CB -0.289 38.629 39.000 -0.137 0.000 0.987 162 F HN -0.193 nan 8.300 nan 0.000 0.475 163 V N 0.273 120.243 119.914 0.094 0.000 2.307 163 V HA -0.324 3.796 4.120 0.001 0.000 0.245 163 V C 2.566 178.628 176.094 -0.052 0.000 1.045 163 V CA 2.295 64.601 62.300 0.011 0.000 1.024 163 V CB -1.069 30.815 31.823 0.101 0.000 0.651 163 V HN 0.523 nan 8.190 nan 0.000 0.449 164 H N 0.269 119.296 119.070 -0.072 0.000 2.352 164 H HA -0.155 4.401 4.556 0.001 0.000 0.299 164 H C 2.450 177.716 175.328 -0.103 0.000 1.097 164 H CA 2.056 58.062 56.048 -0.069 0.000 1.311 164 H CB 0.103 29.840 29.762 -0.042 0.000 1.377 164 H HN 0.427 nan 8.280 nan 0.000 0.504 165 S N -0.169 115.476 115.700 -0.091 0.000 2.368 165 S HA -0.110 4.360 4.470 0.001 0.000 0.225 165 S C 2.479 176.941 174.600 -0.230 0.000 1.030 165 S CA 1.116 59.223 58.200 -0.155 0.000 0.999 165 S CB -0.322 62.809 63.200 -0.116 0.000 0.844 165 S HN 0.215 nan 8.310 nan 0.000 0.459 166 V N 2.090 121.784 119.914 -0.366 0.000 2.343 166 V HA -0.169 3.951 4.120 0.001 0.000 0.247 166 V C 2.656 178.629 176.094 -0.202 0.000 1.051 166 V CA 1.457 63.541 62.300 -0.360 0.000 1.036 166 V CB -0.632 30.824 31.823 -0.613 0.000 0.654 166 V HN 0.418 nan 8.190 nan 0.000 0.451 167 Q N 0.026 119.690 119.800 -0.227 0.000 2.096 167 Q HA -0.238 4.102 4.340 0.001 0.000 0.204 167 Q C 2.236 178.122 176.000 -0.190 0.000 0.982 167 Q CA 1.834 57.519 55.803 -0.197 0.000 0.850 167 Q CB -0.309 28.317 28.738 -0.187 0.000 0.901 167 Q HN 0.740 nan 8.270 nan 0.000 0.422 168 E N -0.191 119.860 120.200 -0.249 0.000 2.150 168 E HA -0.115 4.236 4.350 0.001 0.000 0.193 168 E C 1.852 178.372 176.600 -0.134 0.000 0.985 168 E CA 1.584 57.859 56.400 -0.209 0.000 0.814 168 E CB -0.011 29.543 29.700 -0.244 0.000 0.752 168 E HN 0.484 nan 8.360 nan 0.000 0.466 169 T N -2.408 112.094 114.554 -0.086 0.000 3.057 169 T HA 0.011 4.362 4.350 0.001 0.000 0.254 169 T C 0.611 175.165 174.700 -0.243 0.000 1.094 169 T CA 0.241 62.272 62.100 -0.114 0.000 1.088 169 T CB -0.002 68.824 68.868 -0.071 0.000 0.934 169 T HN 0.065 nan 8.240 nan 0.000 0.497 170 H N 0.895 119.852 119.070 -0.188 0.000 2.429 170 H HA 0.754 5.310 4.556 0.001 0.000 0.237 170 H C -0.320 174.866 175.328 -0.237 0.000 1.378 170 H CA -0.287 55.635 56.048 -0.209 0.000 1.170 170 H CB 0.102 29.715 29.762 -0.249 0.000 1.671 170 H HN 0.225 nan 8.280 nan 0.000 0.541 171 S N 0.000 115.625 115.700 -0.125 0.000 2.498 171 S HA 0.000 4.470 4.470 0.001 0.000 0.327 171 S CA 0.000 58.124 58.200 -0.126 0.000 1.107 171 S CB 0.000 63.106 63.200 -0.156 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517