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 1x3h_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKDF LAMFSPKCGG CNRPVLENYL SAMDTVWHPE CFVCGDCFTS DATA SEQUENCE FSTGSFFELD GRPFCELHYH HRRGSGPSSG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 0.815 116.516 115.700 0.001 0.000 2.605 2 S HA 0.554 5.025 4.470 0.002 0.000 0.279 2 S C -0.802 173.799 174.600 0.001 0.000 1.166 2 S CA -0.333 57.868 58.200 0.002 0.000 0.975 2 S CB 1.249 64.450 63.200 0.001 0.000 1.111 2 S HN 0.416 8.726 8.310 0.001 0.000 0.465 3 S N 3.449 119.150 115.700 0.002 0.000 2.709 3 S HA 0.969 5.440 4.470 0.001 0.000 0.302 3 S C -0.782 173.820 174.600 0.003 0.000 1.127 3 S CA -0.824 57.377 58.200 0.002 0.000 0.905 3 S CB 2.202 65.403 63.200 0.002 0.000 1.151 3 S HN 0.471 8.782 8.310 0.002 0.000 0.510 4 G N -0.223 108.578 108.800 0.002 0.000 2.358 4 G HA2 0.410 4.373 3.960 0.005 0.000 0.303 4 G HA3 0.410 4.372 3.960 0.004 0.000 0.303 4 G C -2.346 172.555 174.900 0.002 0.000 1.537 4 G CA -0.815 44.287 45.100 0.004 0.000 0.928 4 G HN 0.687 8.977 8.290 0.001 0.000 0.656 5 S N 0.017 115.719 115.700 0.003 0.000 2.582 5 S HA 0.119 4.588 4.470 -0.002 0.000 0.287 5 S C -1.309 173.293 174.600 0.002 0.000 1.146 5 S CA 0.053 58.253 58.200 -0.000 0.000 0.941 5 S CB 0.962 64.159 63.200 -0.005 0.000 1.115 5 S HN 0.181 8.494 8.310 0.006 0.000 0.458 6 S N 2.950 118.651 115.700 0.001 0.000 2.599 6 S HA 0.358 4.835 4.470 0.012 0.000 0.287 6 S C -1.461 173.135 174.600 -0.006 0.000 1.105 6 S CA 0.179 58.383 58.200 0.006 0.000 0.899 6 S CB 1.774 64.984 63.200 0.016 0.000 1.100 6 S HN -0.019 8.290 8.310 -0.002 0.000 0.482 7 G N 1.365 110.161 108.800 -0.007 0.000 2.826 7 G HA2 -0.136 3.817 3.960 -0.012 0.000 0.623 7 G HA3 -0.136 3.809 3.960 -0.026 0.000 0.623 7 G C -1.934 172.913 174.900 -0.088 0.000 1.127 7 G CA -0.665 44.418 45.100 -0.029 0.000 1.165 7 G HN 0.227 8.524 8.290 0.012 0.000 0.504 8 K N 1.434 121.736 120.400 -0.162 0.000 2.346 8 K HA 0.298 4.469 4.320 -0.248 0.000 0.238 8 K C -1.262 175.093 176.600 -0.409 0.000 1.039 8 K CA -0.975 55.103 56.287 -0.347 0.000 0.861 8 K CB 1.839 33.981 32.500 -0.597 0.000 1.278 8 K HN -0.046 8.137 8.250 -0.111 0.000 0.460 9 D N 0.353 120.479 120.400 -0.457 0.000 2.460 9 D HA 0.162 4.687 4.640 -0.192 0.000 0.232 9 D C -0.918 175.176 176.300 -0.344 0.000 1.079 9 D CA -0.363 53.460 54.000 -0.294 0.000 0.864 9 D CB -0.306 40.401 40.800 -0.156 0.000 1.048 9 D HN 0.025 8.122 8.370 -0.455 0.000 0.523 10 F N 0.581 120.531 119.950 -0.000 0.000 2.461 10 F HA 0.096 4.622 4.527 -0.002 0.000 0.337 10 F C 0.569 176.369 175.800 0.000 0.000 1.079 10 F CA -1.304 56.696 58.000 -0.000 0.000 1.032 10 F CB 0.854 39.855 39.000 0.001 0.000 1.327 10 F HN -0.102 8.188 8.300 -0.018 0.000 0.491 11 L N 1.461 122.829 121.223 0.241 0.000 2.894 11 L HA -0.204 4.187 4.340 0.086 0.000 0.286 11 L C -0.754 176.177 176.870 0.102 0.000 1.077 11 L CA 0.619 55.529 54.840 0.117 0.000 1.070 11 L CB 0.104 42.209 42.059 0.077 0.000 1.470 11 L HN -0.002 8.410 8.230 0.304 0.000 0.452 12 A N 6.217 129.083 122.820 0.077 0.000 2.988 12 A HA 0.165 4.535 4.320 0.082 0.000 0.288 12 A C -1.584 176.039 177.584 0.065 0.000 1.385 12 A CA 0.184 52.263 52.037 0.070 0.000 1.001 12 A CB -0.263 18.767 19.000 0.051 0.000 1.071 12 A HN 0.130 8.317 8.150 0.062 0.000 0.608 13 M N -2.893 116.746 119.600 0.066 0.000 2.284 13 M HA 0.277 4.819 4.480 0.103 0.000 0.281 13 M C -1.896 174.444 176.300 0.067 0.000 1.083 13 M CA -0.224 55.109 55.300 0.054 0.000 0.965 13 M CB 1.335 33.921 32.600 -0.023 0.000 1.717 13 M HN -0.755 7.475 8.290 0.065 0.100 0.479 14 F N 1.585 121.513 119.950 -0.037 0.000 2.317 14 F HA 0.047 4.549 4.527 -0.042 0.000 0.290 14 F C -0.148 175.612 175.800 -0.066 0.000 1.075 14 F CA -0.247 57.726 58.000 -0.045 0.000 1.380 14 F CB -0.212 38.765 39.000 -0.038 0.000 1.093 14 F HN 0.083 8.597 8.300 0.356 0.000 0.524 15 S N 2.563 117.389 115.700 -1.456 0.000 2.536 15 S HA -0.133 3.387 4.470 -1.583 0.000 0.290 15 S C -1.356 172.898 174.600 -0.577 0.000 1.302 15 S CA -0.175 57.309 58.200 -1.194 0.000 1.037 15 S CB -0.505 62.220 63.200 -0.792 0.000 0.804 15 S HN -0.293 7.189 8.310 -1.380 0.000 0.506 16 P HA 0.036 4.288 4.420 -0.281 0.000 0.275 16 P C -1.873 175.222 177.300 -0.341 0.000 1.270 16 P CA -0.100 62.794 63.100 -0.343 0.000 0.791 16 P CB 1.160 32.669 31.700 -0.319 0.000 1.089 17 K N -4.310 115.890 120.400 -0.334 0.000 2.527 17 K HA 0.477 4.738 4.320 -0.339 -0.144 0.260 17 K C -1.034 175.299 176.600 -0.445 0.000 0.937 17 K CA -1.708 54.377 56.287 -0.337 0.000 0.826 17 K CB 3.857 36.214 32.500 -0.240 0.000 1.359 17 K HN 0.005 8.055 8.250 -0.333 0.000 0.434 18 C N 2.658 121.650 119.300 -0.513 0.000 2.431 18 C HA -0.260 3.967 4.460 -0.666 -0.167 0.397 18 C C 1.816 176.457 174.990 -0.582 0.000 1.436 18 C CA 0.623 59.283 59.018 -0.597 0.000 1.596 18 C CB 0.581 27.923 27.740 -0.663 0.000 2.550 18 C HN 0.274 8.198 8.230 -0.510 0.000 0.596 19 G N 5.387 113.536 108.800 -1.086 0.000 3.414 19 G HA2 0.021 3.552 3.960 -0.715 0.000 0.258 19 G HA3 0.021 2.555 3.960 -2.376 0.000 0.258 19 G C -1.521 173.237 174.900 -0.237 0.000 1.348 19 G CA 0.328 44.745 45.100 -1.138 0.000 1.319 19 G HN 0.156 7.545 8.290 -1.503 0.000 0.555 20 G N -2.182 106.601 108.800 -0.028 0.000 2.472 20 G HA2 0.201 4.276 3.960 0.192 0.000 0.212 20 G HA3 0.201 4.331 3.960 0.284 0.000 0.212 20 G C -0.261 174.701 174.900 0.104 0.000 1.484 20 G CA 0.628 45.827 45.100 0.166 0.000 0.542 20 G HN -0.500 7.584 8.290 -0.132 0.127 1.118 21 C N -0.078 119.275 119.300 0.089 0.000 3.065 21 C HA 0.386 4.891 4.460 0.075 0.000 0.285 21 C C -0.325 174.678 174.990 0.021 0.000 1.257 21 C CA -0.814 58.254 59.018 0.083 0.000 1.691 21 C CB 1.371 29.205 27.740 0.156 0.000 2.089 21 C HN -0.595 7.683 8.230 0.080 0.000 0.630 22 N N -1.915 116.756 118.700 -0.048 0.000 2.754 22 N HA -0.446 4.304 4.740 -0.150 -0.100 0.248 22 N C -2.058 173.410 175.510 -0.070 0.000 1.093 22 N CA 1.233 54.230 53.050 -0.087 0.000 0.699 22 N CB -1.473 36.981 38.487 -0.054 0.000 1.016 22 N HN -0.107 8.225 8.380 -0.080 0.000 0.552 23 R N -2.797 117.668 120.500 -0.058 0.000 2.604 23 R HA 0.433 4.759 4.340 -0.023 0.000 0.287 23 R C -2.600 173.642 176.300 -0.096 0.000 0.970 23 R CA -3.392 52.699 56.100 -0.015 0.000 0.946 23 R CB 1.513 31.894 30.300 0.134 0.000 1.127 23 R HN -0.377 7.837 8.270 -0.074 0.012 0.473 24 P HA 0.211 4.716 4.420 -0.213 -0.213 0.268 24 P C -0.893 176.332 177.300 -0.126 0.000 1.282 24 P CA -0.635 62.377 63.100 -0.146 0.000 0.880 24 P CB -0.253 31.375 31.700 -0.120 0.000 0.971 25 V N 0.745 120.529 119.914 -0.216 0.000 2.583 25 V HA -0.013 4.124 4.120 0.028 0.000 0.287 25 V C -0.911 175.008 176.094 -0.291 0.000 1.051 25 V CA 0.088 62.287 62.300 -0.169 0.000 1.010 25 V CB 0.434 32.115 31.823 -0.237 0.000 0.988 25 V HN -0.398 7.612 8.190 -0.301 0.000 0.478 26 L N 3.387 124.539 121.223 -0.117 0.000 2.678 26 L HA 0.158 4.325 4.340 -0.290 0.000 0.187 26 L C -0.036 176.908 176.870 0.124 0.000 1.073 26 L CA 0.662 55.436 54.840 -0.109 0.000 0.883 26 L CB 0.961 42.986 42.059 -0.057 0.000 1.501 26 L HN 0.221 8.461 8.230 0.018 0.000 0.488 27 E N -0.655 119.634 120.200 0.148 0.000 2.179 27 E HA 0.020 4.495 4.350 0.207 0.000 0.275 27 E C -0.516 176.198 176.600 0.188 0.000 0.945 27 E CA -0.517 55.985 56.400 0.171 0.000 0.792 27 E CB 0.354 30.107 29.700 0.090 0.000 1.125 27 E HN -0.453 7.966 8.360 0.098 0.000 0.397 28 N N 1.455 120.241 118.700 0.143 0.000 2.756 28 N HA -0.380 4.371 4.740 0.019 0.000 0.248 28 N C -1.601 174.000 175.510 0.150 0.000 1.062 28 N CA 0.853 53.956 53.050 0.088 0.000 0.696 28 N CB -0.563 37.971 38.487 0.077 0.000 0.946 28 N HN 0.495 8.944 8.380 0.115 0.000 0.548 29 Y N -7.146 113.173 120.300 0.030 0.000 2.528 29 Y HA 0.399 5.071 4.550 0.068 -0.081 0.335 29 Y C -1.651 174.230 175.900 -0.032 0.000 1.093 29 Y CA -2.012 56.097 58.100 0.015 0.000 1.134 29 Y CB 1.720 40.162 38.460 -0.029 0.000 1.253 29 Y HN -0.788 7.518 8.280 0.043 0.000 0.478 30 L N 0.123 121.318 121.223 -0.047 0.000 2.331 30 L HA 0.362 4.502 4.340 -0.333 0.000 0.268 30 L C -0.214 176.612 176.870 -0.072 0.000 1.015 30 L CA -1.224 53.491 54.840 -0.208 0.000 0.807 30 L CB 2.279 44.155 42.059 -0.304 0.000 1.293 30 L HN 0.120 8.422 8.230 0.120 0.000 0.451 31 S N 0.380 115.993 115.700 -0.145 0.000 2.664 31 S HA 0.556 5.279 4.470 0.079 -0.205 0.262 31 S C -1.364 173.200 174.600 -0.061 0.000 1.229 31 S CA -0.603 57.587 58.200 -0.017 0.000 1.151 31 S CB 0.558 63.764 63.200 0.010 0.000 1.054 31 S HN 0.070 8.238 8.310 -0.236 0.000 0.483 32 A N 4.617 127.452 122.820 0.025 0.000 2.469 32 A HA 0.398 4.735 4.320 0.028 0.000 0.299 32 A C -0.972 176.793 177.584 0.301 0.000 1.098 32 A CA -1.133 50.914 52.037 0.016 0.000 0.737 32 A CB 2.930 21.620 19.000 -0.517 0.000 1.312 32 A HN 0.723 9.019 8.150 0.244 0.000 0.414 33 M N -1.336 118.435 119.600 0.285 0.000 2.206 33 M HA -0.379 4.232 4.480 0.218 0.000 0.197 33 M C -0.947 175.472 176.300 0.197 0.000 0.375 33 M CA 0.654 56.118 55.300 0.274 0.000 0.410 33 M CB -2.395 30.435 32.600 0.384 0.000 1.204 33 M HN 0.773 9.234 8.290 0.285 0.000 0.932 34 D N -3.523 116.959 120.400 0.136 0.000 2.882 34 D HA -0.259 4.422 4.640 0.069 0.000 0.229 34 D C -0.961 175.374 176.300 0.058 0.000 1.167 34 D CA 1.483 55.533 54.000 0.083 0.000 0.759 34 D CB -0.101 40.740 40.800 0.067 0.000 1.088 34 D HN 0.006 8.455 8.370 0.133 0.001 0.425 35 T N -4.912 109.690 114.554 0.079 0.000 2.696 35 T HA 0.218 4.525 4.350 -0.073 0.000 0.291 35 T C -2.511 172.151 174.700 -0.063 0.000 1.095 35 T CA -1.968 60.106 62.100 -0.042 0.000 1.026 35 T CB 1.982 70.764 68.868 -0.144 0.000 1.390 35 T HN -0.066 8.084 8.240 0.154 0.182 0.513 36 V N -3.261 116.488 119.914 -0.276 0.000 2.975 36 V HA 0.888 5.241 4.120 0.035 -0.212 0.318 36 V C -1.900 173.856 176.094 -0.563 0.000 1.077 36 V CA -4.252 57.926 62.300 -0.204 0.000 1.000 36 V CB 1.677 33.387 31.823 -0.188 0.000 1.066 36 V HN 0.213 8.179 8.190 -0.374 0.000 0.452 37 W N -1.691 119.466 121.300 -0.239 0.000 3.003 37 W HA 0.255 4.774 4.660 -0.234 0.000 0.362 37 W C -1.875 174.539 176.519 -0.176 0.000 1.213 37 W CA -0.465 56.720 57.345 -0.267 0.000 1.157 37 W CB 3.394 32.574 29.460 -0.468 0.000 1.493 37 W HN 0.033 8.170 8.180 0.076 0.089 0.589 38 H N 0.381 119.633 119.070 0.302 0.000 2.472 38 H HA 0.473 5.123 4.556 0.156 0.000 0.338 38 H C -0.798 174.658 175.328 0.214 0.000 1.133 38 H CA -2.876 53.294 56.048 0.204 0.000 1.216 38 H CB 2.386 32.250 29.762 0.170 0.000 1.497 38 H HN 0.370 8.948 8.280 0.497 0.000 0.500 39 P HA -0.026 4.518 4.420 0.207 0.000 0.251 39 P C -1.101 176.303 177.300 0.174 0.000 1.251 39 P CA 0.845 64.063 63.100 0.197 0.000 0.763 39 P CB 0.037 31.812 31.700 0.125 0.000 1.067 40 E N -5.053 115.265 120.200 0.197 0.000 2.444 40 E HA -0.060 4.353 4.350 0.104 0.000 0.209 40 E C -0.439 176.264 176.600 0.172 0.000 0.806 40 E CA 0.773 57.252 56.400 0.132 0.000 1.240 40 E CB -0.355 29.379 29.700 0.057 0.000 1.238 40 E HN 0.012 8.399 8.360 0.273 0.138 0.591 41 C N -1.460 118.005 119.300 0.275 0.000 2.541 41 C HA 0.191 4.786 4.460 0.224 0.000 0.284 41 C C 0.650 175.849 174.990 0.348 0.000 1.341 41 C CA 0.945 60.147 59.018 0.306 0.000 1.732 41 C CB -0.020 27.950 27.740 0.384 0.000 2.126 41 C HN -0.338 8.004 8.230 0.343 0.094 0.505 42 F N 5.494 125.583 119.950 0.233 0.000 2.390 42 F HA -0.272 4.266 4.527 0.018 0.000 0.339 42 F C -1.809 174.093 175.800 0.170 0.000 1.161 42 F CA 1.804 59.874 58.000 0.117 0.000 0.940 42 F CB -1.274 37.743 39.000 0.028 0.000 1.022 42 F HN -0.371 8.274 8.300 0.576 0.000 0.572 43 V N -3.684 116.181 119.914 -0.082 0.000 3.202 43 V HA 0.428 4.060 4.120 -0.916 -0.062 0.306 43 V C -1.930 173.988 176.094 -0.293 0.000 1.283 43 V CA -3.638 58.451 62.300 -0.352 0.000 1.065 43 V CB 3.297 35.025 31.823 -0.159 0.000 1.079 43 V HN -0.479 7.688 8.190 -0.038 0.000 0.448 44 C N 0.420 119.422 119.300 -0.497 0.000 2.801 44 C HA -0.045 4.624 4.460 0.060 -0.173 0.376 44 C C 1.913 176.591 174.990 -0.520 0.000 1.323 44 C CA 0.996 59.886 59.018 -0.213 0.000 2.170 44 C CB 1.109 28.792 27.740 -0.094 0.000 2.650 44 C HN 0.028 7.780 8.230 -0.796 0.000 0.736 45 G N 1.908 110.429 108.800 -0.465 0.000 2.656 45 G HA2 0.044 3.334 3.960 -1.116 0.000 0.211 45 G HA3 0.044 3.834 3.960 -0.282 0.000 0.211 45 G C -0.585 173.777 174.900 -0.897 0.000 1.137 45 G CA 1.516 46.181 45.100 -0.725 0.000 0.802 45 G HN 0.707 8.978 8.290 -0.032 0.000 0.527 46 D N 1.099 121.227 120.400 -0.452 0.000 2.394 46 D HA 0.109 4.574 4.640 -0.292 0.000 0.237 46 D C 1.345 177.545 176.300 -0.166 0.000 1.028 46 D CA 1.267 55.018 54.000 -0.416 0.000 0.937 46 D CB 0.645 40.870 40.800 -0.958 0.000 1.072 46 D HN -0.341 7.925 8.370 -0.173 0.000 0.457 47 C N -3.129 116.179 119.300 0.014 0.000 2.468 47 C HA 0.028 4.625 4.460 0.229 0.000 0.277 47 C C -0.190 174.918 174.990 0.197 0.000 1.400 47 C CA -0.441 58.690 59.018 0.188 0.000 1.770 47 C CB 0.576 28.450 27.740 0.224 0.000 1.905 47 C HN -0.255 8.002 8.230 0.045 0.000 0.519 48 F N -1.942 118.015 119.950 0.012 0.000 3.039 48 F HA -0.339 4.307 4.527 -0.083 -0.169 0.287 48 F C -0.765 174.962 175.800 -0.122 0.000 0.956 48 F CA 0.664 58.629 58.000 -0.057 0.000 0.971 48 F CB -2.215 36.770 39.000 -0.024 0.000 0.943 48 F HN -0.398 7.695 8.300 -0.282 0.038 0.766 49 T N -0.597 113.896 114.554 -0.101 0.000 2.928 49 T HA 0.187 4.490 4.350 -0.078 0.000 0.284 49 T C -0.382 174.059 174.700 -0.432 0.000 1.008 49 T CA -1.027 60.967 62.100 -0.177 0.000 1.057 49 T CB 1.750 70.538 68.868 -0.133 0.000 1.018 49 T HN -0.759 7.388 8.240 -0.155 0.000 0.493 50 S N 5.098 120.629 115.700 -0.282 0.000 2.576 50 S HA -0.040 4.223 4.470 -0.344 0.000 0.276 50 S C 0.529 174.925 174.600 -0.340 0.000 1.339 50 S CA 0.533 58.561 58.200 -0.286 0.000 1.039 50 S CB 0.496 63.650 63.200 -0.077 0.000 0.902 50 S HN 0.354 8.572 8.310 -0.154 0.000 0.516 51 F N 5.743 125.704 119.950 0.018 0.000 2.974 51 F HA 0.244 4.807 4.527 0.059 0.000 0.292 51 F C 0.052 175.888 175.800 0.061 0.000 1.209 51 F CA -0.595 57.429 58.000 0.041 0.000 1.366 51 F CB -1.376 37.630 39.000 0.010 0.000 1.033 51 F HN 0.607 8.879 8.300 -0.048 0.000 0.516 52 S N -0.155 115.635 115.700 0.150 0.000 2.404 52 S HA -0.183 4.362 4.470 0.125 0.000 0.223 52 S C 1.764 176.425 174.600 0.101 0.000 1.040 52 S CA 1.676 59.944 58.200 0.112 0.000 0.957 52 S CB 0.412 63.653 63.200 0.068 0.000 0.826 52 S HN -0.337 7.921 8.310 0.078 0.098 0.491 53 T N 1.520 116.130 114.554 0.092 0.000 2.597 53 T HA -0.261 4.126 4.350 0.062 0.000 0.267 53 T C 0.774 175.533 174.700 0.099 0.000 1.053 53 T CA 1.922 64.071 62.100 0.083 0.000 1.165 53 T CB 0.042 68.957 68.868 0.078 0.000 0.863 53 T HN 0.074 8.363 8.240 0.081 0.000 0.427 54 G N 0.129 109.014 108.800 0.142 0.000 3.253 54 G HA2 0.093 4.110 3.960 0.095 0.000 0.175 54 G HA3 0.093 4.135 3.960 0.137 0.000 0.175 54 G C -2.017 172.975 174.900 0.155 0.000 1.098 54 G CA -1.261 43.918 45.100 0.132 0.000 0.790 54 G HN -0.354 8.045 8.290 0.181 0.000 0.648 55 S N -0.221 115.547 115.700 0.112 0.000 2.654 55 S HA 0.206 4.739 4.470 0.106 0.000 0.283 55 S C -0.377 174.251 174.600 0.047 0.000 1.180 55 S CA -0.543 57.684 58.200 0.044 0.000 1.021 55 S CB 1.196 64.322 63.200 -0.124 0.000 1.018 55 S HN -0.002 8.367 8.310 0.098 0.000 0.532 56 F N 1.326 121.057 119.950 -0.366 0.000 2.403 56 F HA 0.302 4.740 4.527 -0.149 0.000 0.326 56 F C -1.726 173.682 175.800 -0.652 0.000 1.099 56 F CA -2.038 55.628 58.000 -0.557 0.000 1.036 56 F CB 1.235 39.392 39.000 -1.406 0.000 1.336 56 F HN -0.209 8.280 8.300 0.315 0.000 0.497 57 F N -1.603 117.659 119.950 -1.147 0.000 2.565 57 F HA 0.275 4.027 4.527 -1.292 0.000 0.313 57 F C -1.566 173.631 175.800 -1.004 0.000 1.091 57 F CA -1.369 55.877 58.000 -1.257 0.000 0.915 57 F CB 4.165 42.212 39.000 -1.588 0.000 1.208 57 F HN -0.282 7.807 8.300 -0.352 0.000 0.453 58 E N 3.790 123.623 120.200 -0.612 0.000 2.081 58 E HA 0.159 4.443 4.350 -0.110 0.000 0.276 58 E C -1.617 175.065 176.600 0.136 0.000 0.950 58 E CA -0.834 55.456 56.400 -0.184 0.000 0.776 58 E CB 1.392 31.004 29.700 -0.147 0.000 1.094 58 E HN 0.312 8.276 8.360 -0.659 0.000 0.402 59 L N 8.501 129.902 121.223 0.297 0.000 2.366 59 L HA 0.359 4.861 4.340 0.270 0.000 0.266 59 L C -0.829 176.204 176.870 0.270 0.000 1.010 59 L CA -0.299 54.745 54.840 0.341 0.000 0.879 59 L CB 1.260 43.583 42.059 0.440 0.000 1.228 59 L HN 0.134 8.541 8.230 0.296 0.000 0.439 60 D N 4.795 125.298 120.400 0.171 0.000 2.907 60 D HA -0.234 4.471 4.640 0.108 0.000 0.226 60 D C -0.348 176.043 176.300 0.152 0.000 1.141 60 D CA 0.643 54.727 54.000 0.141 0.000 0.779 60 D CB -0.493 40.389 40.800 0.136 0.000 1.095 60 D HN 0.685 9.142 8.370 0.145 0.000 0.430 61 G N -3.692 105.199 108.800 0.152 0.000 2.256 61 G HA2 -0.390 3.674 3.960 0.173 0.000 0.272 61 G HA3 -0.390 3.665 3.960 0.157 0.000 0.272 61 G C -0.985 174.008 174.900 0.154 0.000 1.076 61 G CA -0.028 45.170 45.100 0.162 0.000 0.882 61 G HN 0.134 8.494 8.290 0.147 0.017 0.497 62 R N -2.176 118.384 120.500 0.100 0.000 2.533 62 R HA 0.383 4.668 4.340 -0.092 0.000 0.288 62 R C -2.710 173.358 176.300 -0.386 0.000 1.039 62 R CA -2.904 53.118 56.100 -0.130 0.000 0.909 62 R CB 2.447 32.682 30.300 -0.107 0.000 1.195 62 R HN -0.344 8.012 8.270 0.144 0.000 0.438 63 P HA 0.252 4.558 4.420 -0.189 0.000 0.271 63 P C -1.498 175.460 177.300 -0.570 0.000 1.233 63 P CA -0.217 62.588 63.100 -0.492 0.000 0.764 63 P CB 0.019 31.242 31.700 -0.794 0.000 0.825 64 F N 3.586 123.635 119.950 0.165 0.000 2.629 64 F HA 0.267 4.944 4.527 0.250 0.000 0.316 64 F C -1.367 174.705 175.800 0.453 0.000 1.081 64 F CA -1.603 56.562 58.000 0.274 0.000 0.954 64 F CB 4.902 44.019 39.000 0.196 0.000 1.337 64 F HN -0.165 8.170 8.300 0.058 0.000 0.474 65 C N -0.651 119.026 119.300 0.630 0.000 2.365 65 C HA 0.460 5.351 4.460 0.718 0.000 0.351 65 C C 0.891 176.001 174.990 0.199 0.000 1.240 65 C CA -2.279 57.031 59.018 0.488 0.000 2.062 65 C CB 2.993 30.907 27.740 0.290 0.000 2.387 65 C HN 0.272 8.854 8.230 0.586 0.000 0.537 66 E N 4.765 124.941 120.200 -0.040 0.000 2.132 66 E HA -0.593 3.217 4.350 -0.901 0.000 0.218 66 E C 1.764 178.379 176.600 0.024 0.000 1.058 66 E CA 3.957 60.168 56.400 -0.316 0.000 0.882 66 E CB -0.137 29.460 29.700 -0.172 0.000 0.774 66 E HN 0.471 8.945 8.360 0.190 0.000 0.467 67 L N -3.456 117.752 121.223 -0.023 0.000 1.987 67 L HA -0.461 3.809 4.340 -0.118 0.000 0.230 67 L C 1.772 178.602 176.870 -0.067 0.000 1.089 67 L CA 3.186 57.965 54.840 -0.102 0.000 0.802 67 L CB -0.365 41.574 42.059 -0.201 0.000 0.905 67 L HN -0.085 8.148 8.230 -0.009 -0.008 0.441 68 H N -2.664 116.418 119.070 0.021 0.000 2.276 68 H HA -0.325 4.219 4.556 -0.020 0.000 0.301 68 H C 2.269 177.573 175.328 -0.039 0.000 1.073 68 H CA 3.755 59.794 56.048 -0.016 0.000 1.311 68 H CB 0.184 29.917 29.762 -0.049 0.000 1.379 68 H HN -0.833 7.452 8.280 0.009 0.000 0.494 69 Y N 0.312 120.605 120.300 -0.011 0.000 2.108 69 Y HA -0.665 3.759 4.550 -0.211 0.000 0.274 69 Y C 2.045 177.822 175.900 -0.206 0.000 1.229 69 Y CA 3.653 61.655 58.100 -0.163 0.000 1.129 69 Y CB -0.419 37.878 38.460 -0.272 0.000 0.946 69 Y HN 0.384 8.751 8.280 0.301 0.094 0.509 70 H N -2.966 115.953 119.070 -0.251 0.000 2.307 70 H HA -0.307 3.960 4.556 -0.481 0.000 0.303 70 H C 2.318 177.528 175.328 -0.197 0.000 1.073 70 H CA 4.539 60.417 56.048 -0.284 0.000 1.338 70 H CB 0.137 29.824 29.762 -0.126 0.000 1.389 70 H HN 0.122 8.404 8.280 0.190 0.112 0.503 71 H N 0.292 119.332 119.070 -0.050 0.000 2.321 71 H HA -0.377 4.145 4.556 -0.056 0.000 0.295 71 H C 1.844 177.098 175.328 -0.122 0.000 1.102 71 H CA 3.854 59.862 56.048 -0.068 0.000 1.266 71 H CB 0.374 30.118 29.762 -0.030 0.000 1.363 71 H HN -0.725 7.612 8.280 0.188 0.055 0.492 72 R N -3.898 116.537 120.500 -0.108 0.000 2.083 72 R HA -0.279 3.962 4.340 -0.165 0.000 0.237 72 R C 1.820 177.965 176.300 -0.260 0.000 1.137 72 R CA 2.665 58.638 56.100 -0.212 0.000 0.951 72 R CB 0.084 30.198 30.300 -0.310 0.000 0.851 72 R HN -0.071 8.162 8.270 -0.058 0.002 0.434 73 R N -3.365 116.931 120.500 -0.340 0.000 2.112 73 R HA -0.310 3.856 4.340 -0.290 0.000 0.242 73 R C 1.756 177.921 176.300 -0.224 0.000 1.137 73 R CA 2.462 58.370 56.100 -0.320 0.000 0.944 73 R CB 0.078 30.114 30.300 -0.440 0.000 0.857 73 R HN -0.686 7.331 8.270 -0.422 0.000 0.435 74 G N -3.526 105.143 108.800 -0.218 0.000 2.751 74 G HA2 -0.029 3.843 3.960 -0.147 0.000 0.187 74 G HA3 -0.029 3.823 3.960 -0.180 0.000 0.187 74 G C -1.383 173.392 174.900 -0.208 0.000 1.733 74 G CA -0.360 44.628 45.100 -0.186 0.000 0.898 74 G HN -0.317 7.834 8.290 -0.232 0.000 0.408 75 S N 1.921 117.456 115.700 -0.276 0.000 2.711 75 S HA -0.166 4.199 4.470 -0.175 0.000 0.335 75 S C -0.313 174.142 174.600 -0.241 0.000 1.175 75 S CA 0.612 58.656 58.200 -0.260 0.000 1.372 75 S CB -0.903 62.103 63.200 -0.323 0.000 1.337 75 S HN 0.077 8.195 8.310 -0.319 0.000 0.572 76 G N 2.616 111.322 108.800 -0.157 0.000 2.350 76 G HA2 -0.113 3.791 3.960 -0.093 0.000 0.304 76 G HA3 -0.113 3.766 3.960 -0.135 0.000 0.304 76 G C -3.302 171.536 174.900 -0.104 0.000 1.421 76 G CA -0.682 44.345 45.100 -0.122 0.000 0.934 76 G HN -0.691 7.517 8.290 -0.137 0.000 0.632 77 P HA 0.104 4.488 4.420 -0.059 0.000 0.271 77 P C -1.486 175.768 177.300 -0.078 0.000 1.226 77 P CA 0.070 63.130 63.100 -0.066 0.000 0.765 77 P CB 0.480 32.152 31.700 -0.047 0.000 0.835 78 S N 2.097 117.755 115.700 -0.071 0.000 2.541 78 S HA 0.318 4.745 4.470 -0.071 0.000 0.271 78 S C -1.025 173.545 174.600 -0.049 0.000 1.133 78 S CA -0.158 57.998 58.200 -0.074 0.000 0.876 78 S CB 1.751 64.887 63.200 -0.107 0.000 1.105 78 S HN -0.074 8.198 8.310 -0.063 0.000 0.470 79 S N 2.160 117.840 115.700 -0.035 0.000 2.600 79 S HA 0.546 5.003 4.470 -0.022 0.000 0.300 79 S C 0.295 174.885 174.600 -0.016 0.000 1.087 79 S CA -0.443 57.745 58.200 -0.019 0.000 0.965 79 S CB 0.921 64.118 63.200 -0.005 0.000 1.089 79 S HN 0.213 8.502 8.310 -0.035 0.000 0.496 80 G N 0.000 108.794 108.800 -0.010 0.000 5.446 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 80 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 80 G HN 0.000 8.285 8.290 -0.009 0.000 0.925