REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1oxq_1_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 0.000 177.597 177.584 0.022 0.000 1.274 71 A CA 0.000 52.051 52.037 0.023 0.000 0.836 71 A CB 0.000 19.014 19.000 0.024 0.000 0.831 72 G N -0.100 108.715 108.800 0.025 0.000 4.258 72 G HA2 0.557 4.517 3.960 -0.000 0.000 0.208 72 G HA3 0.557 4.517 3.960 -0.000 0.000 0.208 72 G C 0.564 175.481 174.900 0.027 0.000 0.777 72 G CA 0.814 45.928 45.100 0.024 0.000 0.836 72 G HN 2.148 nan 8.290 nan 0.000 0.499 73 A N 1.924 124.761 122.820 0.030 0.000 2.451 73 A HA 0.592 4.912 4.320 -0.000 0.000 0.266 73 A C 0.860 178.468 177.584 0.040 0.000 1.119 73 A CA 0.987 53.044 52.037 0.033 0.000 0.786 73 A CB -0.217 18.803 19.000 0.034 0.000 1.061 73 A HN 1.050 nan 8.150 nan 0.000 0.503 74 T N 0.943 115.522 114.554 0.041 0.000 2.934 74 T HA 0.543 4.893 4.350 -0.000 0.000 0.283 74 T C 0.031 174.767 174.700 0.060 0.000 1.005 74 T CA -0.846 61.283 62.100 0.049 0.000 1.041 74 T CB 0.750 69.646 68.868 0.046 0.000 1.042 74 T HN 0.359 nan 8.240 nan 0.000 0.505 75 L N 2.458 123.725 121.223 0.073 0.000 2.453 75 L HA 0.277 4.617 4.340 -0.000 0.000 0.272 75 L C 0.727 177.656 176.870 0.098 0.000 1.182 75 L CA 0.637 55.533 54.840 0.094 0.000 0.858 75 L CB 0.444 42.572 42.059 0.114 0.000 1.120 75 L HN 0.872 nan 8.230 nan 0.000 0.474 76 S N 4.374 120.131 115.700 0.094 0.000 2.576 76 S HA 0.226 4.696 4.470 -0.000 0.000 0.276 76 S C 1.198 175.876 174.600 0.130 0.000 1.339 76 S CA -0.405 57.844 58.200 0.082 0.000 1.039 76 S CB 0.556 63.781 63.200 0.042 0.000 0.902 76 S HN 0.528 nan 8.310 nan 0.000 0.516 77 R N 1.201 121.775 120.500 0.123 0.000 2.312 77 R HA 0.125 4.465 4.340 -0.000 0.000 0.205 77 R C 1.109 177.508 176.300 0.166 0.000 0.904 77 R CA -0.066 56.157 56.100 0.205 0.000 1.052 77 R CB 0.160 30.557 30.300 0.163 0.000 1.014 77 R HN 0.629 nan 8.270 nan 0.000 0.503 78 G N 2.750 111.548 108.800 -0.002 0.000 2.370 78 G HA2 0.285 4.245 3.960 -0.000 0.000 0.272 78 G HA3 0.285 4.245 3.960 -0.000 0.000 0.272 78 G C -2.452 172.159 174.900 -0.482 0.000 1.208 78 G CA -0.968 44.056 45.100 -0.128 0.000 0.856 78 G HN -0.094 nan 8.290 nan 0.000 0.500 79 P HA 0.158 nan 4.420 nan 0.000 0.266 79 P C 0.909 177.975 177.300 -0.389 0.000 1.195 79 P CA 0.079 62.629 63.100 -0.917 0.000 0.768 79 P CB 1.150 32.698 31.700 -0.253 0.000 0.838 80 A N 3.111 125.741 122.820 -0.318 0.000 1.940 80 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 80 A C 0.781 178.366 177.584 0.003 0.000 1.176 80 A CA 1.485 53.436 52.037 -0.144 0.000 0.631 80 A CB -0.791 18.167 19.000 -0.070 0.000 0.814 80 A HN 0.518 nan 8.150 nan 0.000 0.446 81 F N -0.636 119.322 119.950 0.013 0.000 2.769 81 F HA 0.465 4.992 4.527 -0.000 0.000 0.358 81 F C -2.610 173.261 175.800 0.118 0.000 1.285 81 F CA -3.303 54.733 58.000 0.059 0.000 1.199 81 F CB 1.364 40.450 39.000 0.143 0.000 1.558 81 F HN -0.047 nan 8.300 nan 0.000 0.583 82 P HA -0.063 nan 4.420 nan 0.000 0.218 82 P C 1.792 179.161 177.300 0.116 0.000 1.148 82 P CA 1.667 64.907 63.100 0.232 0.000 0.822 82 P CB 0.222 32.000 31.700 0.130 0.000 0.784 83 G N -0.726 108.172 108.800 0.163 0.000 2.432 83 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 83 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 83 G C 1.245 175.957 174.900 -0.314 0.000 1.135 83 G CA 0.576 45.660 45.100 -0.027 0.000 0.767 83 G HN 0.151 nan 8.290 nan 0.000 0.550 84 M N 1.762 121.014 119.600 -0.580 0.000 2.633 84 M HA 0.162 4.642 4.480 -0.000 0.000 0.226 84 M C 2.378 178.180 176.300 -0.830 0.000 1.137 84 M CA -0.214 54.656 55.300 -0.716 0.000 1.020 84 M CB -0.460 31.522 32.600 -1.031 0.000 1.675 84 M HN 0.222 nan 8.290 nan 0.000 0.500 85 G N -0.309 107.991 108.800 -0.833 0.000 2.471 85 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.219 85 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.219 85 G C 0.838 175.279 174.900 -0.765 0.000 1.125 85 G CA 0.265 44.609 45.100 -1.259 0.000 0.775 85 G HN 0.491 nan 8.290 nan 0.000 0.548 86 S N 0.044 115.459 115.700 -0.474 0.000 2.474 86 S HA 0.157 4.627 4.470 -0.000 0.000 0.276 86 S C 1.264 175.703 174.600 -0.269 0.000 1.227 86 S CA -0.118 57.910 58.200 -0.286 0.000 1.050 86 S CB 1.298 64.381 63.200 -0.194 0.000 0.939 86 S HN 0.489 nan 8.310 nan 0.000 0.490 87 E N 3.536 123.627 120.200 -0.182 0.000 2.118 87 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 87 E C 1.598 178.157 176.600 -0.069 0.000 0.992 87 E CA 1.549 57.887 56.400 -0.104 0.000 0.804 87 E CB -0.085 29.596 29.700 -0.033 0.000 0.741 87 E HN 0.909 nan 8.360 nan 0.000 0.458 88 E N 0.093 120.252 120.200 -0.069 0.000 2.058 88 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 88 E C 2.182 178.754 176.600 -0.047 0.000 0.997 88 E CA 1.340 57.712 56.400 -0.048 0.000 0.801 88 E CB -0.033 29.639 29.700 -0.047 0.000 0.746 88 E HN 0.341 nan 8.360 nan 0.000 0.450 89 L N 0.114 121.282 121.223 -0.091 0.000 2.093 89 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 89 L C 2.607 179.430 176.870 -0.079 0.000 1.085 89 L CA 0.941 55.717 54.840 -0.107 0.000 0.755 89 L CB -0.371 41.580 42.059 -0.179 0.000 0.904 89 L HN 0.080 nan 8.230 nan 0.000 0.435 90 R N -0.033 120.425 120.500 -0.069 0.000 2.081 90 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 90 R C 2.322 178.772 176.300 0.249 0.000 1.131 90 R CA 1.189 57.332 56.100 0.072 0.000 0.960 90 R CB -0.427 29.926 30.300 0.088 0.000 0.856 90 R HN 0.338 nan 8.270 nan 0.000 0.436 91 L N 0.446 121.767 121.223 0.164 0.000 2.046 91 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 91 L C 2.419 179.435 176.870 0.245 0.000 1.077 91 L CA 1.388 56.342 54.840 0.190 0.000 0.747 91 L CB -0.481 41.595 42.059 0.028 0.000 0.896 91 L HN 0.236 nan 8.230 nan 0.000 0.432 92 A N -0.387 122.516 122.820 0.139 0.000 2.019 92 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 92 A C 2.384 180.102 177.584 0.222 0.000 1.164 92 A CA 1.746 53.861 52.037 0.129 0.000 0.644 92 A CB -0.655 18.364 19.000 0.033 0.000 0.805 92 A HN 0.641 nan 8.150 nan 0.000 0.449 93 S N -1.206 114.606 115.700 0.187 0.000 2.469 93 S HA -0.070 4.400 4.470 -0.000 0.000 0.238 93 S C 1.157 175.862 174.600 0.175 0.000 0.998 93 S CA 0.994 59.293 58.200 0.165 0.000 0.957 93 S CB -0.711 62.497 63.200 0.013 0.000 0.764 93 S HN 0.403 nan 8.310 nan 0.000 0.514 94 F N 1.840 121.909 119.950 0.199 0.000 2.692 94 F HA 0.242 4.769 4.527 -0.000 0.000 0.303 94 F C 1.691 177.563 175.800 0.120 0.000 1.114 94 F CA -0.915 57.134 58.000 0.081 0.000 1.361 94 F CB -0.704 38.150 39.000 -0.242 0.000 1.063 94 F HN 0.335 nan 8.300 nan 0.000 0.550 95 Y N 0.530 120.967 120.300 0.229 0.000 2.241 95 Y HA -0.255 4.295 4.550 -0.000 0.000 0.286 95 Y C 1.356 177.371 175.900 0.192 0.000 1.166 95 Y CA 1.466 59.667 58.100 0.167 0.000 1.203 95 Y CB -1.227 37.297 38.460 0.106 0.000 0.977 95 Y HN 0.188 nan 8.280 nan 0.000 0.529 96 D N -1.405 118.662 120.400 -0.555 0.000 2.427 96 D HA -0.050 4.590 4.640 -0.000 0.000 0.224 96 D C 0.141 176.446 176.300 0.009 0.000 1.157 96 D CA -0.672 53.097 54.000 -0.385 0.000 0.828 96 D CB -1.145 39.227 40.800 -0.713 0.000 0.974 96 D HN 0.595 nan 8.370 nan 0.000 0.498 97 W N 2.356 123.558 121.300 -0.163 0.000 2.257 97 W HA 0.150 4.810 4.660 0.000 0.000 0.337 97 W C -2.262 174.187 176.519 -0.118 0.000 1.321 97 W CA -1.329 55.876 57.345 -0.234 0.000 1.267 97 W CB 0.656 30.054 29.460 -0.103 0.000 1.187 97 W HN -0.085 nan 8.180 nan 0.000 0.565 98 P HA -0.040 nan 4.420 nan 0.000 0.271 98 P C 0.688 177.799 177.300 -0.315 0.000 1.218 98 P CA 0.248 63.120 63.100 -0.380 0.000 0.780 98 P CB 0.614 32.041 31.700 -0.455 0.000 0.901 99 L N 1.163 122.295 121.223 -0.153 0.000 2.465 99 L HA -0.071 4.269 4.340 -0.000 0.000 0.224 99 L C 1.770 178.582 176.870 -0.097 0.000 1.145 99 L CA 1.386 56.176 54.840 -0.084 0.000 0.834 99 L CB -1.175 40.860 42.059 -0.040 0.000 0.944 99 L HN 0.473 nan 8.230 nan 0.000 0.451 100 T N -2.685 111.783 114.554 -0.143 0.000 3.100 100 T HA 0.270 4.620 4.350 -0.000 0.000 0.253 100 T C 1.001 175.617 174.700 -0.141 0.000 1.118 100 T CA 0.215 62.245 62.100 -0.117 0.000 1.058 100 T CB -0.076 68.725 68.868 -0.111 0.000 0.953 100 T HN 0.213 nan 8.240 nan 0.000 0.515 101 A N 1.305 123.970 122.820 -0.258 0.000 2.406 101 A HA 0.373 4.692 4.320 -0.000 0.000 0.243 101 A C 0.891 178.470 177.584 -0.009 0.000 1.082 101 A CA -0.314 51.559 52.037 -0.272 0.000 0.786 101 A CB 0.259 18.750 19.000 -0.847 0.000 1.029 101 A HN 0.471 nan 8.150 nan 0.000 0.495 102 E N -0.558 119.702 120.200 0.100 0.000 2.601 102 E HA 0.254 4.604 4.350 -0.000 0.000 0.219 102 E C -1.034 175.660 176.600 0.158 0.000 0.964 102 E CA 0.072 56.545 56.400 0.122 0.000 1.050 102 E CB 1.045 30.812 29.700 0.111 0.000 1.068 102 E HN 0.384 nan 8.360 nan 0.000 0.496 103 V N 3.166 123.210 119.914 0.217 0.000 2.588 103 V HA 0.323 4.443 4.120 -0.000 0.000 0.304 103 V C -2.456 173.634 176.094 -0.006 0.000 1.042 103 V CA -2.115 60.229 62.300 0.072 0.000 0.877 103 V CB 1.851 33.656 31.823 -0.030 0.000 0.996 103 V HN -0.005 nan 8.190 nan 0.000 0.425 104 P HA 0.265 nan 4.420 nan 0.000 0.275 104 P C -2.415 174.455 177.300 -0.717 0.000 1.227 104 P CA -1.702 61.223 63.100 -0.292 0.000 0.781 104 P CB 0.918 32.498 31.700 -0.199 0.000 0.906 105 P HA -0.235 nan 4.420 nan 0.000 0.216 105 P C 1.589 178.231 177.300 -1.096 0.000 1.157 105 P CA 1.554 63.660 63.100 -1.657 0.000 0.880 105 P CB -0.026 30.987 31.700 -1.145 0.000 0.791 106 E N -0.580 119.259 120.200 -0.601 0.000 2.085 106 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 106 E C 1.839 178.236 176.600 -0.340 0.000 0.994 106 E CA 1.284 57.461 56.400 -0.370 0.000 0.801 106 E CB -0.655 28.912 29.700 -0.223 0.000 0.743 106 E HN 0.070 nan 8.360 nan 0.000 0.453 107 L N 0.601 121.609 121.223 -0.359 0.000 2.093 107 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 107 L C 2.523 179.173 176.870 -0.367 0.000 1.085 107 L CA 1.061 55.729 54.840 -0.287 0.000 0.755 107 L CB -0.844 41.077 42.059 -0.231 0.000 0.904 107 L HN 0.152 nan 8.230 nan 0.000 0.435 108 L N -1.208 119.675 121.223 -0.568 0.000 2.017 108 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 108 L C 2.616 179.370 176.870 -0.193 0.000 1.073 108 L CA 1.357 55.908 54.840 -0.481 0.000 0.745 108 L CB -0.799 40.737 42.059 -0.873 0.000 0.894 108 L HN 0.251 nan 8.230 nan 0.000 0.432 109 A N -0.166 122.460 122.820 -0.324 0.000 1.933 109 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 109 A C 2.510 180.056 177.584 -0.065 0.000 1.175 109 A CA 1.624 53.620 52.037 -0.069 0.000 0.628 109 A CB -0.749 18.203 19.000 -0.081 0.000 0.814 109 A HN 0.404 nan 8.150 nan 0.000 0.444 110 A N -0.235 122.512 122.820 -0.122 0.000 1.933 110 A HA 0.185 4.505 4.320 -0.000 0.000 0.218 110 A C 2.204 179.684 177.584 -0.174 0.000 1.175 110 A CA 1.794 53.806 52.037 -0.042 0.000 0.628 110 A CB -0.739 18.251 19.000 -0.016 0.000 0.814 110 A HN 1.127 nan 8.150 nan 0.000 0.444 111 A N -1.930 120.576 122.820 -0.522 0.000 2.276 111 A HA 0.432 4.752 4.320 -0.000 0.000 0.212 111 A C 1.654 178.993 177.584 -0.407 0.000 1.230 111 A CA 1.114 52.459 52.037 -1.153 0.000 0.844 111 A CB -0.959 17.511 19.000 -0.883 0.000 0.860 111 A HN 1.851 nan 8.150 nan 0.000 0.486 112 G N -1.986 106.763 108.800 -0.085 0.000 2.176 112 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.232 112 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.232 112 G C -0.080 174.757 174.900 -0.106 0.000 0.986 112 G CA -0.009 45.057 45.100 -0.057 0.000 0.643 112 G HN 0.317 nan 8.290 nan 0.000 0.522 113 F N 1.253 121.263 119.950 0.100 0.000 2.384 113 F HA 0.704 5.231 4.527 -0.000 0.000 0.338 113 F C 0.700 176.616 175.800 0.192 0.000 1.103 113 F CA -1.193 56.835 58.000 0.047 0.000 1.157 113 F CB 0.741 39.741 39.000 -0.000 0.000 1.167 113 F HN 0.201 nan 8.300 nan 0.000 0.529 114 F N -0.476 119.615 119.950 0.234 0.000 2.556 114 F HA 0.489 5.016 4.527 -0.000 0.000 0.327 114 F C -0.400 175.250 175.800 -0.250 0.000 1.059 114 F CA -1.289 56.684 58.000 -0.046 0.000 0.953 114 F CB 0.760 39.696 39.000 -0.107 0.000 1.227 114 F HN 0.517 nan 8.300 nan 0.000 0.478 115 H N 1.048 119.658 119.070 -0.767 0.000 2.646 115 H HA 0.141 4.697 4.556 -0.000 0.000 0.325 115 H C 0.835 176.143 175.328 -0.034 0.000 1.075 115 H CA 0.285 55.977 56.048 -0.594 0.000 1.421 115 H CB 1.781 31.006 29.762 -0.896 0.000 1.461 115 H HN 0.987 nan 8.280 nan 0.000 0.525 116 T N 0.974 115.443 114.554 -0.141 0.000 3.055 116 T HA 0.087 4.437 4.350 -0.000 0.000 0.265 116 T C 1.471 176.026 174.700 -0.241 0.000 1.111 116 T CA 0.643 62.735 62.100 -0.013 0.000 1.118 116 T CB 0.123 69.047 68.868 0.094 0.000 0.909 116 T HN 0.871 nan 8.240 nan 0.000 0.501 117 G N 0.893 109.084 108.800 -1.015 0.000 2.176 117 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.232 117 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.232 117 G C -0.114 174.348 174.900 -0.730 0.000 0.986 117 G CA -0.036 44.515 45.100 -0.916 0.000 0.643 117 G HN 0.729 nan 8.290 nan 0.000 0.522 118 H N 0.727 119.645 119.070 -0.253 0.000 2.638 118 H HA 0.482 5.038 4.556 -0.000 0.000 0.317 118 H C 1.002 176.376 175.328 0.075 0.000 1.006 118 H CA 0.014 56.034 56.048 -0.046 0.000 1.222 118 H CB 1.278 31.015 29.762 -0.042 0.000 1.419 118 H HN 0.425 nan 8.280 nan 0.000 0.489 119 Q N 1.103 120.981 119.800 0.131 0.000 1.795 119 Q HA -0.279 4.060 4.340 -0.000 0.000 0.404 119 Q C 0.523 176.547 176.000 0.041 0.000 0.847 119 Q CA 2.094 57.923 55.803 0.043 0.000 0.799 119 Q CB -0.620 28.129 28.738 0.018 0.000 3.822 119 Q HN 0.879 nan 8.270 nan 0.000 0.742 120 D N 0.273 120.636 120.400 -0.062 0.000 2.525 120 D HA 0.159 4.798 4.640 -0.000 0.000 0.229 120 D C -0.784 175.745 176.300 0.383 0.000 1.202 120 D CA -0.088 53.808 54.000 -0.173 0.000 0.828 120 D CB -0.006 40.526 40.800 -0.447 0.000 1.008 120 D HN 0.258 nan 8.370 nan 0.000 0.493 121 K N 0.445 121.057 120.400 0.353 0.000 2.322 121 K HA 0.368 4.688 4.320 -0.000 0.000 0.283 121 K C 0.252 177.058 176.600 0.342 0.000 1.042 121 K CA -0.495 55.963 56.287 0.284 0.000 0.958 121 K CB 1.970 34.552 32.500 0.138 0.000 0.984 121 K HN 0.116 nan 8.250 nan 0.000 0.473 122 V N -0.086 119.955 119.914 0.211 0.000 3.102 122 V HA 0.649 4.769 4.120 -0.000 0.000 0.312 122 V C -0.666 175.320 176.094 -0.180 0.000 1.135 122 V CA -1.199 61.111 62.300 0.017 0.000 1.022 122 V CB 2.149 34.025 31.823 0.088 0.000 1.056 122 V HN 0.717 nan 8.190 nan 0.000 0.436 123 R N 0.560 120.757 120.500 -0.505 0.000 2.725 123 R HA 0.597 4.936 4.340 -0.000 0.000 0.277 123 R C -1.248 174.822 176.300 -0.383 0.000 0.987 123 R CA -0.418 55.341 56.100 -0.569 0.000 0.901 123 R CB 1.985 31.678 30.300 -1.012 0.000 1.207 123 R HN 1.040 nan 8.270 nan 0.000 0.463 124 C N 3.719 122.930 119.300 -0.149 0.000 2.527 124 C HA 0.215 4.675 4.460 -0.000 0.000 0.396 124 C C 2.044 177.113 174.990 0.131 0.000 1.289 124 C CA -0.572 58.339 59.018 -0.178 0.000 2.047 124 C CB -0.836 26.702 27.740 -0.337 0.000 2.568 124 C HN 0.913 nan 8.230 nan 0.000 0.573 125 F N 3.953 124.029 119.950 0.209 0.000 2.293 125 F HA 0.062 4.589 4.527 -0.000 0.000 0.300 125 F C 1.387 177.346 175.800 0.264 0.000 1.086 125 F CA 1.096 59.301 58.000 0.341 0.000 1.375 125 F CB -0.838 38.200 39.000 0.064 0.000 1.045 125 F HN 0.586 nan 8.300 nan 0.000 0.516 126 F N 1.591 120.938 119.950 -1.004 0.000 2.104 126 F HA -0.035 4.491 4.527 -0.000 0.000 0.288 126 F C 2.615 178.321 175.800 -0.158 0.000 1.107 126 F CA 1.594 59.176 58.000 -0.697 0.000 1.208 126 F CB -0.734 37.802 39.000 -0.775 0.000 1.033 126 F HN 0.222 nan 8.300 nan 0.000 0.478 127 C N -2.145 117.282 119.300 0.212 0.000 2.696 127 C HA 0.195 4.655 4.460 -0.000 0.000 0.264 127 C C 1.249 176.308 174.990 0.116 0.000 1.288 127 C CA -0.207 58.931 59.018 0.201 0.000 1.717 127 C CB -1.732 26.154 27.740 0.245 0.000 1.893 127 C HN 0.667 nan 8.230 nan 0.000 0.577 128 Y N 1.448 121.700 120.300 -0.080 0.000 4.753 128 Y HA -0.162 4.388 4.550 -0.000 0.000 0.232 128 Y C 1.025 176.781 175.900 -0.239 0.000 1.029 128 Y CA 0.482 58.540 58.100 -0.069 0.000 1.996 128 Y CB -1.519 36.939 38.460 -0.003 0.000 1.602 128 Y HN 0.618 nan 8.280 nan 0.000 0.621 129 G N 1.047 109.508 108.800 -0.564 0.000 2.313 129 G HA2 0.418 4.378 3.960 -0.000 0.000 0.250 129 G HA3 0.418 4.378 3.960 -0.000 0.000 0.250 129 G C 0.626 175.163 174.900 -0.604 0.000 1.281 129 G CA 0.212 44.522 45.100 -1.317 0.000 0.917 129 G HN 0.903 nan 8.290 nan 0.000 0.501 130 G N 1.213 109.856 108.800 -0.261 0.000 2.370 130 G HA2 0.574 4.534 3.960 -0.000 0.000 0.317 130 G HA3 0.574 4.534 3.960 -0.000 0.000 0.317 130 G C -0.439 174.454 174.900 -0.010 0.000 1.162 130 G CA -0.581 44.442 45.100 -0.128 0.000 0.922 130 G HN 0.606 nan 8.290 nan 0.000 0.454 131 L N 1.411 122.607 121.223 -0.045 0.000 2.354 131 L HA 0.723 5.063 4.340 -0.000 0.000 0.264 131 L C 0.045 176.826 176.870 -0.148 0.000 1.008 131 L CA -0.908 53.801 54.840 -0.219 0.000 0.819 131 L CB 2.516 44.364 42.059 -0.353 0.000 1.339 131 L HN 0.788 nan 8.230 nan 0.000 0.420 132 Q N -0.694 118.892 119.800 -0.356 0.000 2.814 132 Q HA 0.463 4.803 4.340 -0.000 0.000 0.322 132 Q C -0.815 174.967 176.000 -0.364 0.000 0.888 132 Q CA -0.842 54.851 55.803 -0.183 0.000 0.768 132 Q CB 1.831 30.531 28.738 -0.063 0.000 1.443 132 Q HN 0.460 nan 8.270 nan 0.000 0.497 133 S N -0.788 114.837 115.700 -0.123 0.000 3.711 133 S HA -0.162 4.308 4.470 -0.000 0.000 0.374 133 S C -0.997 173.533 174.600 -0.118 0.000 0.969 133 S CA 0.803 58.942 58.200 -0.102 0.000 1.198 133 S CB -1.753 61.368 63.200 -0.131 0.000 0.903 133 S HN 0.449 nan 8.310 nan 0.000 0.493 134 W N 1.996 123.297 121.300 0.002 0.000 2.216 134 W HA 0.450 5.110 4.660 -0.000 0.000 0.326 134 W C 0.899 177.438 176.519 0.034 0.000 1.319 134 W CA -0.239 57.131 57.345 0.042 0.000 1.213 134 W CB 0.457 29.985 29.460 0.113 0.000 1.171 134 W HN 0.156 nan 8.180 nan 0.000 0.557 135 K N 2.323 122.875 120.400 0.254 0.000 2.208 135 K HA 0.392 4.712 4.320 -0.000 0.000 0.247 135 K C -0.008 176.697 176.600 0.175 0.000 0.953 135 K CA -1.409 54.973 56.287 0.158 0.000 0.837 135 K CB 1.636 34.191 32.500 0.090 0.000 1.131 135 K HN 0.340 nan 8.250 nan 0.000 0.431 136 R N 0.591 121.164 120.500 0.122 0.000 2.537 136 R HA -0.084 4.256 4.340 -0.000 0.000 0.281 136 R C 0.574 176.940 176.300 0.109 0.000 0.988 136 R CA 1.770 57.933 56.100 0.105 0.000 1.077 136 R CB -0.269 30.074 30.300 0.072 0.000 0.932 136 R HN 0.924 nan 8.270 nan 0.000 0.409 137 G N 3.053 111.920 108.800 0.112 0.000 2.179 137 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 137 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 137 G C -0.303 174.689 174.900 0.152 0.000 0.977 137 G CA 0.352 45.519 45.100 0.112 0.000 0.641 137 G HN 0.720 nan 8.290 nan 0.000 0.533 138 D N 1.003 121.527 120.400 0.207 0.000 2.458 138 D HA 0.408 5.048 4.640 -0.000 0.000 0.243 138 D C 0.187 176.672 176.300 0.310 0.000 1.146 138 D CA 0.346 54.521 54.000 0.291 0.000 0.877 138 D CB 0.958 42.030 40.800 0.454 0.000 1.176 138 D HN 0.347 nan 8.370 nan 0.000 0.461 139 D N 2.704 123.293 120.400 0.314 0.000 2.359 139 D HA 0.223 4.863 4.640 -0.000 0.000 0.230 139 D C -1.820 174.743 176.300 0.438 0.000 1.118 139 D CA -1.967 52.223 54.000 0.317 0.000 0.844 139 D CB 1.463 42.446 40.800 0.305 0.000 1.059 139 D HN -0.014 nan 8.370 nan 0.000 0.493 140 P HA -0.139 nan 4.420 nan 0.000 0.216 140 P C 0.915 178.588 177.300 0.622 0.000 1.153 140 P CA 1.211 64.570 63.100 0.431 0.000 0.858 140 P CB 0.056 31.774 31.700 0.030 0.000 0.789 141 W N -0.488 121.100 121.300 0.479 0.000 2.335 141 W HA -0.180 4.479 4.660 -0.000 0.000 0.311 141 W C 2.496 179.378 176.519 0.605 0.000 1.213 141 W CA 1.413 59.032 57.345 0.457 0.000 1.274 141 W CB -1.381 28.183 29.460 0.173 0.000 1.148 141 W HN -0.083 nan 8.180 nan 0.000 0.498 142 T N 0.012 115.043 114.554 0.796 0.000 2.708 142 T HA -0.197 4.153 4.350 -0.000 0.000 0.266 142 T C 1.477 176.402 174.700 0.374 0.000 1.037 142 T CA 1.485 63.896 62.100 0.518 0.000 1.146 142 T CB -0.320 68.760 68.868 0.354 0.000 0.865 142 T HN 0.032 nan 8.240 nan 0.000 0.435 143 E N 0.625 121.101 120.200 0.460 0.000 2.077 143 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 143 E C 1.957 178.899 176.600 0.569 0.000 0.989 143 E CA 1.192 57.848 56.400 0.426 0.000 0.800 143 E CB -0.544 29.414 29.700 0.429 0.000 0.746 143 E HN 0.691 nan 8.360 nan 0.000 0.452 144 H N -0.040 119.446 119.070 0.693 0.000 2.319 144 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 144 H C 1.919 177.546 175.328 0.498 0.000 1.092 144 H CA 1.413 57.936 56.048 0.792 0.000 1.302 144 H CB 0.223 30.460 29.762 0.792 0.000 1.373 144 H HN 0.198 nan 8.280 nan 0.000 0.497 145 A N 0.644 123.783 122.820 0.531 0.000 1.929 145 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 145 A C 2.223 179.817 177.584 0.018 0.000 1.176 145 A CA 1.182 53.369 52.037 0.250 0.000 0.628 145 A CB -0.349 18.741 19.000 0.149 0.000 0.816 145 A HN 0.366 nan 8.150 nan 0.000 0.444 146 K N -1.450 118.889 120.400 -0.102 0.000 2.063 146 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 146 K C 1.608 177.852 176.600 -0.593 0.000 1.048 146 K CA 1.890 57.908 56.287 -0.448 0.000 0.928 146 K CB -0.201 31.893 32.500 -0.676 0.000 0.713 146 K HN 0.734 nan 8.250 nan 0.000 0.442 147 W N -1.183 119.916 121.300 -0.334 0.000 2.735 147 W HA 0.160 4.820 4.660 -0.000 0.000 0.264 147 W C 0.104 176.175 176.519 -0.746 0.000 1.233 147 W CA -0.625 56.276 57.345 -0.740 0.000 1.408 147 W CB 0.534 29.168 29.460 -1.376 0.000 1.038 147 W HN -0.128 nan 8.180 nan 0.000 0.603 148 F N 0.817 121.034 119.950 0.445 0.000 2.542 148 F HA 0.360 4.886 4.527 -0.000 0.000 0.323 148 F C -1.831 174.139 175.800 0.284 0.000 1.411 148 F CA -3.064 55.161 58.000 0.375 0.000 1.124 148 F CB -0.209 39.069 39.000 0.463 0.000 1.331 148 F HN -0.280 nan 8.300 nan 0.000 0.560 149 P HA -0.151 nan 4.420 nan 0.000 0.219 149 P C 1.313 178.713 177.300 0.167 0.000 1.146 149 P CA 1.398 64.598 63.100 0.166 0.000 0.808 149 P CB 0.131 31.879 31.700 0.080 0.000 0.779 150 S N -2.070 113.752 115.700 0.203 0.000 2.575 150 S HA 0.024 4.494 4.470 -0.000 0.000 0.215 150 S C 0.947 175.647 174.600 0.166 0.000 0.966 150 S CA -0.513 57.785 58.200 0.162 0.000 0.911 150 S CB -1.603 61.692 63.200 0.159 0.000 0.780 150 S HN 0.182 nan 8.310 nan 0.000 0.514 151 C N 2.761 122.191 119.300 0.216 0.000 2.638 151 C HA 0.193 4.653 4.460 -0.000 0.000 0.410 151 C C 1.761 176.721 174.990 -0.050 0.000 1.404 151 C CA -0.042 59.085 59.018 0.183 0.000 1.651 151 C CB -0.786 27.137 27.740 0.305 0.000 2.495 151 C HN 0.690 nan 8.230 nan 0.000 0.606 152 Q N 3.192 122.823 119.800 -0.282 0.000 2.230 152 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 152 Q C 1.513 177.185 176.000 -0.547 0.000 0.963 152 Q CA 1.435 56.961 55.803 -0.461 0.000 0.866 152 Q CB -0.059 28.358 28.738 -0.535 0.000 0.931 152 Q HN 0.979 nan 8.270 nan 0.000 0.452 153 F N 1.072 120.505 119.950 -0.861 0.000 2.128 153 F HA -0.175 4.352 4.527 -0.000 0.000 0.295 153 F C 1.805 177.520 175.800 -0.142 0.000 1.100 153 F CA 0.907 58.659 58.000 -0.413 0.000 1.260 153 F CB -0.344 38.492 39.000 -0.272 0.000 1.009 153 F HN 0.073 nan 8.300 nan 0.000 0.476 154 L N 0.727 121.788 121.223 -0.270 0.000 1.990 154 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 154 L C 2.121 178.804 176.870 -0.311 0.000 1.072 154 L CA 2.012 56.675 54.840 -0.295 0.000 0.755 154 L CB -1.100 40.788 42.059 -0.285 0.000 0.889 154 L HN 0.292 nan 8.230 nan 0.000 0.432 155 L N -0.778 120.317 121.223 -0.213 0.000 2.017 155 L HA -0.208 4.131 4.340 -0.000 0.000 0.208 155 L C 2.855 179.595 176.870 -0.216 0.000 1.073 155 L CA 1.561 56.303 54.840 -0.163 0.000 0.745 155 L CB -0.540 41.461 42.059 -0.097 0.000 0.894 155 L HN 0.266 nan 8.230 nan 0.000 0.432 156 R N -0.648 119.701 120.500 -0.251 0.000 2.096 156 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 156 R C 2.433 178.556 176.300 -0.295 0.000 1.127 156 R CA 1.635 57.602 56.100 -0.221 0.000 0.968 156 R CB -0.211 29.988 30.300 -0.167 0.000 0.861 156 R HN 0.342 nan 8.270 nan 0.000 0.440 157 S N 0.289 115.705 115.700 -0.473 0.000 2.371 157 S HA 0.034 4.503 4.470 -0.000 0.000 0.221 157 S C 1.580 175.803 174.600 -0.629 0.000 1.036 157 S CA 0.735 58.590 58.200 -0.575 0.000 0.965 157 S CB 0.180 62.869 63.200 -0.851 0.000 0.845 157 S HN 0.148 nan 8.310 nan 0.000 0.475 158 K N 0.660 120.652 120.400 -0.679 0.000 2.354 158 K HA 0.327 4.647 4.320 -0.000 0.000 0.194 158 K C 0.935 177.344 176.600 -0.319 0.000 1.045 158 K CA 0.521 56.396 56.287 -0.686 0.000 1.026 158 K CB 0.229 32.167 32.500 -0.937 0.000 0.866 158 K HN 0.415 nan 8.250 nan 0.000 0.530 159 G N 1.664 110.338 108.800 -0.211 0.000 2.705 159 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.686 159 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.686 159 G C 0.270 175.165 174.900 -0.008 0.000 1.285 159 G CA -0.002 45.040 45.100 -0.097 0.000 0.800 159 G HN 0.196 nan 8.290 nan 0.000 0.611 160 R N 0.184 120.679 120.500 -0.008 0.000 2.120 160 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 160 R C 2.010 178.343 176.300 0.055 0.000 1.123 160 R CA 2.254 58.368 56.100 0.022 0.000 0.975 160 R CB -0.268 30.029 30.300 -0.004 0.000 0.866 160 R HN 0.630 nan 8.270 nan 0.000 0.446 161 D N -0.169 120.254 120.400 0.038 0.000 2.097 161 D HA -0.189 4.451 4.640 -0.000 0.000 0.195 161 D C 1.458 177.817 176.300 0.097 0.000 0.989 161 D CA 1.175 55.203 54.000 0.048 0.000 0.827 161 D CB -0.362 40.449 40.800 0.019 0.000 0.966 161 D HN 0.183 nan 8.370 nan 0.000 0.456 162 F N 1.197 121.120 119.950 -0.045 0.000 2.095 162 F HA -0.238 4.289 4.527 0.000 0.000 0.298 162 F C 2.110 177.899 175.800 -0.019 0.000 1.104 162 F CA 1.192 59.162 58.000 -0.050 0.000 1.232 162 F CB -0.348 38.587 39.000 -0.109 0.000 0.987 162 F HN -0.172 nan 8.300 nan 0.000 0.475 163 V N 0.269 120.203 119.914 0.033 0.000 2.358 163 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 163 V C 2.570 178.602 176.094 -0.103 0.000 1.047 163 V CA 2.283 64.545 62.300 -0.063 0.000 1.035 163 V CB -1.106 30.758 31.823 0.069 0.000 0.658 163 V HN 0.512 nan 8.190 nan 0.000 0.452 164 H N 0.629 119.638 119.070 -0.102 0.000 2.319 164 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 164 H C 2.625 177.868 175.328 -0.142 0.000 1.092 164 H CA 2.182 58.171 56.048 -0.097 0.000 1.302 164 H CB -0.015 29.711 29.762 -0.061 0.000 1.373 164 H HN 0.546 nan 8.280 nan 0.000 0.497 165 S N -0.158 115.504 115.700 -0.065 0.000 2.368 165 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 165 S C 2.359 176.796 174.600 -0.271 0.000 1.030 165 S CA 1.495 59.610 58.200 -0.143 0.000 0.999 165 S CB -0.789 62.347 63.200 -0.107 0.000 0.844 165 S HN 0.195 nan 8.310 nan 0.000 0.459 166 V N 1.798 121.476 119.914 -0.393 0.000 2.358 166 V HA -0.104 4.016 4.120 -0.000 0.000 0.246 166 V C 3.038 178.944 176.094 -0.314 0.000 1.047 166 V CA 1.784 63.848 62.300 -0.393 0.000 1.035 166 V CB -0.808 30.706 31.823 -0.515 0.000 0.658 166 V HN 0.485 nan 8.190 nan 0.000 0.452 167 Q N -0.213 119.405 119.800 -0.302 0.000 2.170 167 Q HA -0.232 4.108 4.340 -0.000 0.000 0.203 167 Q C 2.227 178.053 176.000 -0.289 0.000 0.976 167 Q CA 1.597 57.231 55.803 -0.282 0.000 0.858 167 Q CB -0.192 28.384 28.738 -0.270 0.000 0.907 167 Q HN 0.706 nan 8.270 nan 0.000 0.433 168 E N 0.042 120.043 120.200 -0.332 0.000 2.072 168 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 168 E C 0.490 176.896 176.600 -0.324 0.000 0.982 168 E CA 1.079 57.300 56.400 -0.298 0.000 0.803 168 E CB 0.188 29.726 29.700 -0.271 0.000 0.755 168 E HN 0.327 nan 8.360 nan 0.000 0.453 169 T N 1.166 115.522 114.554 -0.330 0.000 4.475 169 T HA 0.036 4.386 4.350 -0.000 0.000 0.254 169 T C 0.005 174.464 174.700 -0.402 0.000 1.160 169 T CA -0.643 61.208 62.100 -0.414 0.000 1.091 169 T CB -0.895 67.811 68.868 -0.270 0.000 1.377 169 T HN 0.143 nan 8.240 nan 0.000 1.057 170 H N 0.000 118.979 119.070 -0.151 0.000 2.539 170 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 170 H CA 0.000 55.946 56.048 -0.170 0.000 1.023 170 H CB 0.000 29.684 29.762 -0.130 0.000 1.292 170 H HN 0.000 nan 8.280 nan 0.000 0.496