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 2i89_1_D DATA FIRST_RESID 3 DATA SEQUENCE AVTYYRLEEV AKHNTSESTW MVLHGRVYDL TRFLSEHPGG EEVLREQAGA DATA SEQUENCE DATESFEDVG HSPDAREMSK QYYIGDVHPN DLKPK 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.483 177.584 -0.168 0.000 1.274 3 A CA 0.000 51.965 52.037 -0.120 0.000 0.836 3 A CB 0.000 18.947 19.000 -0.089 0.000 0.831 4 V N 1.113 120.880 119.914 -0.244 0.000 2.644 4 V HA 0.202 4.323 4.120 0.002 0.000 0.305 4 V C 0.752 176.565 176.094 -0.468 0.000 1.053 4 V CA 0.990 63.052 62.300 -0.396 0.000 1.186 4 V CB 0.549 31.959 31.823 -0.688 0.000 0.895 4 V HN 0.672 nan 8.190 nan 0.000 0.490 5 T N 5.710 120.032 114.554 -0.386 0.000 2.772 5 T HA 0.524 4.876 4.350 0.002 0.000 0.288 5 T C -0.732 173.738 174.700 -0.384 0.000 0.994 5 T CA -0.167 61.692 62.100 -0.401 0.000 0.951 5 T CB 0.385 69.059 68.868 -0.324 0.000 0.933 5 T HN 0.422 nan 8.240 nan 0.000 0.447 6 Y N 2.028 122.127 120.300 -0.335 0.000 2.342 6 Y HA 0.512 5.064 4.550 0.002 0.000 0.334 6 Y C -0.461 175.237 175.900 -0.335 0.000 1.067 6 Y CA -1.738 56.219 58.100 -0.239 0.000 1.128 6 Y CB 0.931 39.285 38.460 -0.177 0.000 1.200 6 Y HN 0.559 nan 8.280 nan 0.000 0.464 7 Y N 2.257 122.682 120.300 0.207 0.000 2.326 7 Y HA 0.460 5.011 4.550 0.002 0.000 0.331 7 Y C 0.218 176.230 175.900 0.186 0.000 0.962 7 Y CA -1.285 56.919 58.100 0.174 0.000 1.167 7 Y CB 1.233 39.760 38.460 0.111 0.000 1.148 7 Y HN 0.417 nan 8.280 nan 0.000 0.463 8 R N 3.240 123.922 120.500 0.302 0.000 2.623 8 R HA 0.093 4.435 4.340 0.002 0.000 0.271 8 R C 0.807 177.217 176.300 0.183 0.000 1.043 8 R CA -0.098 56.110 56.100 0.180 0.000 1.083 8 R CB 0.683 31.016 30.300 0.054 0.000 0.974 8 R HN 0.836 nan 8.270 nan 0.000 0.436 9 L N 1.937 123.237 121.223 0.127 0.000 2.201 9 L HA -0.187 4.155 4.340 0.002 0.000 0.212 9 L C 2.491 179.417 176.870 0.094 0.000 1.105 9 L CA 1.216 56.126 54.840 0.116 0.000 0.775 9 L CB -0.399 41.709 42.059 0.081 0.000 0.913 9 L HN 0.754 nan 8.230 nan 0.000 0.440 10 E N 0.727 120.969 120.200 0.070 0.000 2.086 10 E HA -0.335 4.016 4.350 0.002 0.000 0.200 10 E C 2.019 178.659 176.600 0.066 0.000 1.012 10 E CA 1.958 58.388 56.400 0.049 0.000 0.812 10 E CB 0.083 29.801 29.700 0.030 0.000 0.743 10 E HN 0.412 nan 8.360 nan 0.000 0.453 11 E N -0.154 120.117 120.200 0.119 0.000 2.072 11 E HA -0.117 4.234 4.350 0.002 0.000 0.190 11 E C 2.015 178.704 176.600 0.149 0.000 0.982 11 E CA 1.384 57.873 56.400 0.148 0.000 0.803 11 E CB -0.136 29.724 29.700 0.267 0.000 0.755 11 E HN 0.207 nan 8.360 nan 0.000 0.453 12 V N 1.158 121.190 119.914 0.196 0.000 2.392 12 V HA -0.269 3.852 4.120 0.002 0.000 0.249 12 V C 2.397 178.555 176.094 0.107 0.000 1.059 12 V CA 1.771 64.193 62.300 0.203 0.000 1.051 12 V CB -1.046 30.917 31.823 0.234 0.000 0.658 12 V HN 0.457 nan 8.190 nan 0.000 0.455 13 A N -0.111 122.750 122.820 0.068 0.000 2.019 13 A HA -0.216 4.105 4.320 0.002 0.000 0.219 13 A C 2.262 179.822 177.584 -0.038 0.000 1.164 13 A CA 1.712 53.761 52.037 0.020 0.000 0.644 13 A CB -0.404 18.605 19.000 0.015 0.000 0.805 13 A HN 0.586 nan 8.150 nan 0.000 0.449 14 K N -0.479 119.874 120.400 -0.078 0.000 2.211 14 K HA -0.084 4.237 4.320 0.002 0.000 0.203 14 K C 0.036 176.388 176.600 -0.414 0.000 1.050 14 K CA 0.834 56.980 56.287 -0.234 0.000 0.945 14 K CB -0.166 32.156 32.500 -0.298 0.000 0.732 14 K HN 0.631 nan 8.250 nan 0.000 0.451 15 H N 1.604 120.448 119.070 -0.376 0.000 2.745 15 H HA 0.076 4.633 4.556 0.002 0.000 0.235 15 H C 0.083 175.282 175.328 -0.215 0.000 1.815 15 H CA -0.068 55.705 56.048 -0.457 0.000 1.321 15 H CB -0.119 29.032 29.762 -1.019 0.000 1.716 15 H HN 0.319 nan 8.280 nan 0.000 0.546 16 N N 0.145 118.783 118.700 -0.104 0.000 2.241 16 N HA -0.039 4.702 4.740 0.002 0.000 0.238 16 N C 0.128 175.612 175.510 -0.044 0.000 1.244 16 N CA -0.366 52.658 53.050 -0.043 0.000 0.880 16 N CB 0.369 38.834 38.487 -0.037 0.000 1.179 16 N HN 0.251 nan 8.380 nan 0.000 0.513 17 T N -3.216 111.300 114.554 -0.063 0.000 2.952 17 T HA 0.385 4.736 4.350 0.002 0.000 0.286 17 T C 1.358 176.047 174.700 -0.017 0.000 1.024 17 T CA -0.003 62.071 62.100 -0.044 0.000 1.029 17 T CB 1.498 70.327 68.868 -0.064 0.000 1.094 17 T HN 0.075 nan 8.240 nan 0.000 0.515 18 S N -0.011 115.684 115.700 -0.009 0.000 2.380 18 S HA -0.287 4.185 4.470 0.002 0.000 0.229 18 S C 1.736 176.344 174.600 0.013 0.000 1.043 18 S CA 1.730 59.933 58.200 0.005 0.000 1.038 18 S CB -0.983 62.218 63.200 0.002 0.000 0.872 18 S HN 0.863 nan 8.310 nan 0.000 0.456 19 E N 1.185 121.383 120.200 -0.003 0.000 2.160 19 E HA -0.099 4.252 4.350 0.002 0.000 0.195 19 E C 0.225 176.841 176.600 0.027 0.000 0.991 19 E CA 1.152 57.554 56.400 0.003 0.000 0.810 19 E CB 0.007 29.693 29.700 -0.023 0.000 0.742 19 E HN 0.511 nan 8.360 nan 0.000 0.466 20 S N -0.525 115.184 115.700 0.015 0.000 2.481 20 S HA 0.164 4.636 4.470 0.002 0.000 0.262 20 S C -1.301 173.331 174.600 0.053 0.000 1.061 20 S CA -0.694 57.548 58.200 0.070 0.000 1.039 20 S CB 1.538 64.779 63.200 0.069 0.000 1.170 20 S HN 0.004 nan 8.310 nan 0.000 0.437 21 T N 5.679 120.316 114.554 0.137 0.000 2.821 21 T HA 0.486 4.837 4.350 0.002 0.000 0.307 21 T C -0.995 173.893 174.700 0.314 0.000 1.034 21 T CA -0.240 61.945 62.100 0.142 0.000 0.953 21 T CB 0.093 69.013 68.868 0.087 0.000 0.968 21 T HN 0.530 nan 8.240 nan 0.000 0.462 22 W N 3.058 124.369 121.300 0.017 0.000 2.509 22 W HA 0.759 5.421 4.660 0.002 0.000 0.351 22 W C 0.054 176.555 176.519 -0.031 0.000 1.107 22 W CA -1.695 55.613 57.345 -0.063 0.000 1.264 22 W CB 0.811 30.149 29.460 -0.204 0.000 1.312 22 W HN 0.363 nan 8.180 nan 0.000 0.608 23 M N 1.207 120.929 119.600 0.204 0.000 2.433 23 M HA 0.427 4.908 4.480 0.002 0.000 0.290 23 M C -1.606 174.773 176.300 0.132 0.000 1.173 23 M CA -0.699 54.669 55.300 0.113 0.000 0.905 23 M CB 2.136 34.748 32.600 0.021 0.000 1.692 23 M HN 0.008 nan 8.290 nan 0.000 0.462 24 V N 5.155 125.125 119.914 0.093 0.000 2.439 24 V HA 0.508 4.629 4.120 0.002 0.000 0.282 24 V C -0.701 175.401 176.094 0.014 0.000 1.039 24 V CA -0.378 61.988 62.300 0.110 0.000 0.913 24 V CB 1.505 33.377 31.823 0.083 0.000 0.983 24 V HN 0.687 nan 8.190 nan 0.000 0.460 25 L N 5.121 126.379 121.223 0.057 0.000 2.381 25 L HA 0.611 4.952 4.340 0.002 0.000 0.274 25 L C 0.041 176.944 176.870 0.055 0.000 0.988 25 L CA -0.862 53.890 54.840 -0.148 0.000 0.824 25 L CB 1.526 43.298 42.059 -0.477 0.000 1.263 25 L HN 0.674 nan 8.230 nan 0.000 0.410 26 H N 2.728 121.815 119.070 0.028 0.000 2.626 26 H HA -0.194 4.364 4.556 0.002 0.000 0.317 26 H C 1.288 176.666 175.328 0.082 0.000 1.140 26 H CA 0.991 57.069 56.048 0.049 0.000 1.134 26 H CB -0.904 28.877 29.762 0.031 0.000 1.486 26 H HN 1.090 nan 8.280 nan 0.000 0.417 27 G N -0.115 108.779 108.800 0.157 0.000 2.184 27 G HA2 -0.343 3.618 3.960 0.002 0.000 0.264 27 G HA3 -0.343 3.618 3.960 0.002 0.000 0.264 27 G C 0.394 175.389 174.900 0.158 0.000 0.975 27 G CA 0.644 45.825 45.100 0.135 0.000 0.642 27 G HN 0.610 nan 8.290 nan 0.000 0.536 28 R N -0.737 119.889 120.500 0.209 0.000 2.778 28 R HA 0.642 4.983 4.340 0.002 0.000 0.277 28 R C -0.592 175.761 176.300 0.087 0.000 0.977 28 R CA -0.849 55.358 56.100 0.178 0.000 0.950 28 R CB 2.401 32.841 30.300 0.233 0.000 1.165 28 R HN 0.066 nan 8.270 nan 0.000 0.474 29 V N 3.049 122.839 119.914 -0.206 0.000 2.394 29 V HA 0.366 4.487 4.120 0.002 0.000 0.282 29 V C -1.077 174.657 176.094 -0.601 0.000 1.031 29 V CA -0.554 61.582 62.300 -0.273 0.000 0.881 29 V CB 0.820 32.433 31.823 -0.350 0.000 0.982 29 V HN 0.558 nan 8.190 nan 0.000 0.451 30 Y N 1.656 121.785 120.300 -0.285 0.000 2.462 30 Y HA 0.485 5.037 4.550 0.002 0.000 0.346 30 Y C -0.043 175.664 175.900 -0.323 0.000 0.976 30 Y CA -1.293 56.653 58.100 -0.257 0.000 1.044 30 Y CB 1.639 40.023 38.460 -0.126 0.000 1.230 30 Y HN 0.538 nan 8.280 nan 0.000 0.455 31 D N 3.342 123.619 120.400 -0.204 0.000 2.373 31 D HA 0.288 4.929 4.640 0.002 0.000 0.227 31 D C -0.196 176.102 176.300 -0.003 0.000 1.091 31 D CA 0.005 53.930 54.000 -0.125 0.000 0.840 31 D CB 0.933 41.599 40.800 -0.223 0.000 1.060 31 D HN 0.672 nan 8.370 nan 0.000 0.502 32 L N 3.044 124.260 121.223 -0.011 0.000 2.769 32 L HA 0.077 4.418 4.340 0.002 0.000 0.240 32 L C 1.973 178.838 176.870 -0.009 0.000 1.163 32 L CA -0.140 54.597 54.840 -0.172 0.000 0.962 32 L CB 0.200 42.201 42.059 -0.096 0.000 1.258 32 L HN 0.305 nan 8.230 nan 0.000 0.513 33 T N 0.123 114.726 114.554 0.083 0.000 2.680 33 T HA -0.234 4.117 4.350 0.002 0.000 0.268 33 T C 1.943 176.693 174.700 0.084 0.000 1.033 33 T CA 1.581 63.743 62.100 0.104 0.000 1.152 33 T CB -0.134 68.821 68.868 0.146 0.000 0.859 33 T HN 0.347 nan 8.240 nan 0.000 0.452 34 R N -0.620 119.944 120.500 0.107 0.000 2.297 34 R HA 0.169 4.510 4.340 0.002 0.000 0.197 34 R C 1.648 178.039 176.300 0.152 0.000 0.943 34 R CA 0.329 56.511 56.100 0.137 0.000 1.038 34 R CB -0.102 30.317 30.300 0.198 0.000 0.957 34 R HN 0.443 nan 8.270 nan 0.000 0.484 35 F N 0.549 120.447 119.950 -0.086 0.000 2.731 35 F HA 0.188 4.716 4.527 0.002 0.000 0.298 35 F C 1.487 177.274 175.800 -0.023 0.000 1.106 35 F CA 0.008 57.950 58.000 -0.097 0.000 1.329 35 F CB 0.135 38.849 39.000 -0.477 0.000 1.100 35 F HN -0.195 nan 8.300 nan 0.000 0.592 36 L N 0.232 121.386 121.223 -0.115 0.000 2.042 36 L HA -0.203 4.138 4.340 0.002 0.000 0.210 36 L C 2.507 179.279 176.870 -0.162 0.000 1.076 36 L CA 1.748 56.508 54.840 -0.133 0.000 0.749 36 L CB -1.052 40.988 42.059 -0.032 0.000 0.893 36 L HN 0.331 nan 8.230 nan 0.000 0.432 37 S N -1.870 113.759 115.700 -0.120 0.000 2.593 37 S HA 0.042 4.513 4.470 0.002 0.000 0.217 37 S C 1.431 175.955 174.600 -0.127 0.000 0.966 37 S CA 0.049 58.194 58.200 -0.092 0.000 0.914 37 S CB 0.056 63.234 63.200 -0.037 0.000 0.776 37 S HN 0.346 nan 8.310 nan 0.000 0.523 38 E N 0.854 120.911 120.200 -0.239 0.000 2.413 38 E HA 0.082 4.433 4.350 0.002 0.000 0.203 38 E C 0.268 176.630 176.600 -0.397 0.000 0.957 38 E CA -0.014 56.252 56.400 -0.223 0.000 0.950 38 E CB -0.399 29.273 29.700 -0.046 0.000 0.957 38 E HN 0.784 nan 8.360 nan 0.000 0.497 39 H N 3.212 121.732 119.070 -0.918 0.000 3.091 39 H HA 0.011 4.568 4.556 0.002 0.000 0.289 39 H C -1.662 173.512 175.328 -0.256 0.000 0.995 39 H CA -1.285 54.243 56.048 -0.865 0.000 1.461 39 H CB 1.241 30.502 29.762 -0.835 0.000 1.510 39 H HN -0.213 nan 8.280 nan 0.000 0.546 40 P HA -0.101 nan 4.420 nan 0.000 0.220 40 P C 1.232 178.231 177.300 -0.501 0.000 1.144 40 P CA 1.535 64.433 63.100 -0.337 0.000 0.800 40 P CB 0.036 31.648 31.700 -0.147 0.000 0.772 41 G N -1.665 106.469 108.800 -1.110 0.000 3.026 41 G HA2 0.381 4.343 3.960 0.002 0.000 0.208 41 G HA3 0.381 4.343 3.960 0.002 0.000 0.208 41 G C 0.662 175.398 174.900 -0.273 0.000 1.169 41 G CA 0.311 45.048 45.100 -0.605 0.000 0.788 41 G HN 0.562 nan 8.290 nan 0.000 0.533 42 G N -0.407 108.226 108.800 -0.277 0.000 2.757 42 G HA2 -0.194 3.767 3.960 0.002 0.000 0.638 42 G HA3 -0.194 3.767 3.960 0.002 0.000 0.638 42 G C 0.324 175.268 174.900 0.073 0.000 1.344 42 G CA 0.066 45.125 45.100 -0.067 0.000 0.855 42 G HN 0.160 nan 8.290 nan 0.000 0.537 43 E N -0.029 120.191 120.200 0.032 0.000 2.140 43 E HA -0.017 4.334 4.350 0.002 0.000 0.191 43 E C 2.413 179.042 176.600 0.048 0.000 0.973 43 E CA 1.116 57.537 56.400 0.036 0.000 0.829 43 E CB 0.101 29.801 29.700 0.000 0.000 0.781 43 E HN 0.737 nan 8.360 nan 0.000 0.466 44 E N 0.254 120.479 120.200 0.042 0.000 2.250 44 E HA -0.046 4.306 4.350 0.002 0.000 0.192 44 E C 2.042 178.671 176.600 0.048 0.000 0.986 44 E CA 0.454 56.874 56.400 0.034 0.000 0.849 44 E CB -0.046 29.666 29.700 0.021 0.000 0.797 44 E HN -0.049 nan 8.360 nan 0.000 0.482 45 V N 2.122 122.081 119.914 0.074 0.000 2.324 45 V HA -0.288 3.834 4.120 0.002 0.000 0.250 45 V C 2.454 178.597 176.094 0.081 0.000 1.060 45 V CA 1.715 64.071 62.300 0.093 0.000 1.042 45 V CB -0.550 31.363 31.823 0.150 0.000 0.650 45 V HN 0.314 nan 8.190 nan 0.000 0.450 46 L N -0.721 120.546 121.223 0.073 0.000 2.056 46 L HA -0.138 4.203 4.340 0.002 0.000 0.207 46 L C 2.741 179.624 176.870 0.022 0.000 1.078 46 L CA 1.605 56.456 54.840 0.018 0.000 0.749 46 L CB -0.630 41.413 42.059 -0.027 0.000 0.901 46 L HN 0.235 nan 8.230 nan 0.000 0.433 47 R N 0.603 121.118 120.500 0.026 0.000 2.096 47 R HA -0.226 4.116 4.340 0.002 0.000 0.235 47 R C 2.189 178.500 176.300 0.018 0.000 1.127 47 R CA 1.749 57.860 56.100 0.018 0.000 0.968 47 R CB -0.105 30.204 30.300 0.014 0.000 0.861 47 R HN 0.386 nan 8.270 nan 0.000 0.440 48 E N -0.194 120.019 120.200 0.022 0.000 2.204 48 E HA -0.184 4.167 4.350 0.002 0.000 0.195 48 E C 1.160 177.773 176.600 0.022 0.000 0.990 48 E CA 0.960 57.372 56.400 0.021 0.000 0.821 48 E CB 0.264 29.979 29.700 0.025 0.000 0.750 48 E HN 0.294 nan 8.360 nan 0.000 0.477 49 Q N -0.183 119.632 119.800 0.025 0.000 2.319 49 Q HA 0.228 4.569 4.340 0.002 0.000 0.202 49 Q C -0.103 175.913 176.000 0.026 0.000 0.896 49 Q CA 0.338 56.156 55.803 0.025 0.000 0.942 49 Q CB 0.918 29.672 28.738 0.026 0.000 1.083 49 Q HN 0.229 nan 8.270 nan 0.000 0.510 50 A N 0.102 122.938 122.820 0.025 0.000 2.540 50 A HA 0.389 4.710 4.320 0.002 0.000 0.239 50 A C 1.297 178.904 177.584 0.039 0.000 1.061 50 A CA 0.996 53.053 52.037 0.034 0.000 0.758 50 A CB -0.214 18.800 19.000 0.024 0.000 0.991 50 A HN 0.512 nan 8.150 nan 0.000 0.502 51 G N 0.401 109.242 108.800 0.068 0.000 2.179 51 G HA2 0.159 4.120 3.960 0.002 0.000 0.260 51 G HA3 0.159 4.120 3.960 0.002 0.000 0.260 51 G C 0.471 175.412 174.900 0.068 0.000 0.977 51 G CA 0.835 45.977 45.100 0.069 0.000 0.641 51 G HN 2.231 nan 8.290 nan 0.000 0.533 52 A N -0.799 122.056 122.820 0.059 0.000 2.389 52 A HA 0.702 5.023 4.320 0.002 0.000 0.293 52 A C -0.541 177.069 177.584 0.043 0.000 1.186 52 A CA 0.188 52.253 52.037 0.046 0.000 0.828 52 A CB 1.122 20.141 19.000 0.030 0.000 1.369 52 A HN 0.315 nan 8.150 nan 0.000 0.446 53 D N 0.579 120.998 120.400 0.032 0.000 2.339 53 D HA 0.451 5.092 4.640 0.002 0.000 0.241 53 D C 0.558 176.856 176.300 -0.003 0.000 1.183 53 D CA 0.435 54.443 54.000 0.013 0.000 0.859 53 D CB 1.285 42.093 40.800 0.014 0.000 1.067 53 D HN 0.493 nan 8.370 nan 0.000 0.484 54 A N 3.322 126.127 122.820 -0.024 0.000 2.379 54 A HA 0.088 4.409 4.320 0.002 0.000 0.236 54 A C 1.848 179.418 177.584 -0.024 0.000 1.272 54 A CA -0.069 51.960 52.037 -0.012 0.000 0.886 54 A CB -0.065 18.931 19.000 -0.008 0.000 0.962 54 A HN 0.592 nan 8.150 nan 0.000 0.504 55 T N 0.893 115.388 114.554 -0.098 0.000 2.592 55 T HA -0.209 4.142 4.350 0.002 0.000 0.267 55 T C 1.746 176.420 174.700 -0.043 0.000 1.060 55 T CA 1.933 63.917 62.100 -0.194 0.000 1.167 55 T CB -0.217 68.469 68.868 -0.303 0.000 0.863 55 T HN 0.528 nan 8.240 nan 0.000 0.431 56 E N 1.124 121.319 120.200 -0.008 0.000 2.097 56 E HA -0.085 4.266 4.350 0.002 0.000 0.196 56 E C 2.603 179.243 176.600 0.066 0.000 1.000 56 E CA 1.146 57.567 56.400 0.036 0.000 0.804 56 E CB -0.604 29.113 29.700 0.029 0.000 0.740 56 E HN 0.432 nan 8.360 nan 0.000 0.454 57 S N 0.569 116.313 115.700 0.073 0.000 2.371 57 S HA -0.080 4.391 4.470 0.002 0.000 0.224 57 S C 1.666 176.353 174.600 0.145 0.000 1.029 57 S CA 0.694 58.950 58.200 0.093 0.000 0.978 57 S CB -0.359 62.893 63.200 0.087 0.000 0.833 57 S HN 0.294 nan 8.310 nan 0.000 0.466 58 F N 2.821 122.776 119.950 0.009 0.000 2.134 58 F HA -0.113 4.415 4.527 0.002 0.000 0.299 58 F C 2.233 178.104 175.800 0.119 0.000 1.097 58 F CA 1.373 59.377 58.000 0.007 0.000 1.264 58 F CB -0.124 38.758 39.000 -0.196 0.000 1.001 58 F HN 0.059 nan 8.300 nan 0.000 0.479 59 E N 0.159 120.453 120.200 0.157 0.000 2.152 59 E HA -0.164 4.187 4.350 0.002 0.000 0.192 59 E C 1.794 178.413 176.600 0.031 0.000 0.983 59 E CA 1.111 57.567 56.400 0.094 0.000 0.818 59 E CB -0.533 29.275 29.700 0.181 0.000 0.758 59 E HN 0.490 nan 8.360 nan 0.000 0.467 60 D N 0.249 120.672 120.400 0.039 0.000 2.264 60 D HA -0.077 4.564 4.640 0.002 0.000 0.208 60 D C 1.865 178.159 176.300 -0.010 0.000 0.966 60 D CA 0.337 54.349 54.000 0.021 0.000 0.864 60 D CB 0.250 41.067 40.800 0.028 0.000 0.933 60 D HN 0.010 nan 8.370 nan 0.000 0.499 61 V N -0.176 119.720 119.914 -0.029 0.000 2.649 61 V HA 0.069 4.191 4.120 0.002 0.000 0.248 61 V C 1.411 177.406 176.094 -0.164 0.000 1.054 61 V CA 1.131 63.371 62.300 -0.100 0.000 1.073 61 V CB -0.273 31.466 31.823 -0.139 0.000 0.699 61 V HN 0.380 nan 8.190 nan 0.000 0.463 62 G N 0.343 109.061 108.800 -0.137 0.000 2.370 62 G HA2 -0.208 3.753 3.960 0.002 0.000 0.268 62 G HA3 -0.208 3.753 3.960 0.002 0.000 0.268 62 G C -0.235 174.551 174.900 -0.188 0.000 1.122 62 G CA -0.134 44.895 45.100 -0.118 0.000 0.963 62 G HN 0.610 nan 8.290 nan 0.000 0.500 63 H N 0.643 119.529 119.070 -0.307 0.000 2.913 63 H HA 0.447 5.004 4.556 0.002 0.000 0.365 63 H C 1.455 176.734 175.328 -0.081 0.000 1.155 63 H CA 1.049 56.960 56.048 -0.228 0.000 1.417 63 H CB 0.730 30.236 29.762 -0.425 0.000 1.386 63 H HN 0.629 nan 8.280 nan 0.000 0.614 64 S N 1.758 117.517 115.700 0.098 0.000 2.693 64 S HA 0.207 4.679 4.470 0.002 0.000 0.276 64 S C -1.773 172.900 174.600 0.122 0.000 1.192 64 S CA -1.291 56.958 58.200 0.081 0.000 0.994 64 S CB 1.676 64.911 63.200 0.059 0.000 1.012 64 S HN 0.375 nan 8.310 nan 0.000 0.550 65 P HA -0.051 nan 4.420 nan 0.000 0.217 65 P C 0.653 178.006 177.300 0.089 0.000 1.150 65 P CA 1.123 64.273 63.100 0.084 0.000 0.832 65 P CB -0.046 31.686 31.700 0.053 0.000 0.787 66 D N -0.511 119.940 120.400 0.085 0.000 2.104 66 D HA -0.173 4.469 4.640 0.002 0.000 0.194 66 D C 2.023 178.401 176.300 0.130 0.000 0.994 66 D CA 1.716 55.770 54.000 0.090 0.000 0.830 66 D CB -0.933 39.916 40.800 0.082 0.000 0.959 66 D HN 0.034 nan 8.370 nan 0.000 0.452 67 A N 0.957 123.886 122.820 0.182 0.000 1.892 67 A HA -0.244 4.077 4.320 0.002 0.000 0.218 67 A C 2.204 179.928 177.584 0.233 0.000 1.188 67 A CA 1.770 53.972 52.037 0.274 0.000 0.631 67 A CB -0.523 18.724 19.000 0.411 0.000 0.822 67 A HN 0.168 nan 8.150 nan 0.000 0.447 68 R N -1.333 119.295 120.500 0.214 0.000 2.115 68 R HA -0.055 4.286 4.340 0.002 0.000 0.226 68 R C 2.194 178.536 176.300 0.069 0.000 1.100 68 R CA 1.221 57.423 56.100 0.170 0.000 0.980 68 R CB -0.155 30.247 30.300 0.171 0.000 0.875 68 R HN 0.555 nan 8.270 nan 0.000 0.445 69 E N 1.033 121.271 120.200 0.064 0.000 2.107 69 E HA -0.129 4.222 4.350 0.002 0.000 0.191 69 E C 1.820 178.424 176.600 0.006 0.000 0.982 69 E CA 1.040 57.456 56.400 0.026 0.000 0.809 69 E CB -0.018 29.697 29.700 0.026 0.000 0.756 69 E HN 0.149 nan 8.360 nan 0.000 0.459 70 M N 0.060 119.676 119.600 0.026 0.000 2.202 70 M HA -0.178 4.304 4.480 0.002 0.000 0.262 70 M C 1.864 178.127 176.300 -0.062 0.000 1.063 70 M CA 1.968 57.266 55.300 -0.002 0.000 1.097 70 M CB -0.128 32.514 32.600 0.069 0.000 1.382 70 M HN 0.220 nan 8.290 nan 0.000 0.413 71 S N -0.496 115.183 115.700 -0.035 0.000 2.453 71 S HA -0.079 4.392 4.470 0.002 0.000 0.231 71 S C 1.662 176.354 174.600 0.153 0.000 1.005 71 S CA 0.750 58.948 58.200 -0.004 0.000 0.949 71 S CB -0.414 62.629 63.200 -0.261 0.000 0.774 71 S HN 0.539 nan 8.310 nan 0.000 0.510 72 K N 1.728 122.163 120.400 0.059 0.000 2.152 72 K HA -0.171 4.150 4.320 0.002 0.000 0.206 72 K C 2.556 179.146 176.600 -0.016 0.000 1.048 72 K CA 1.633 57.957 56.287 0.062 0.000 0.933 72 K CB -0.256 32.227 32.500 -0.028 0.000 0.721 72 K HN 0.789 nan 8.250 nan 0.000 0.447 73 Q N -0.471 119.208 119.800 -0.203 0.000 2.364 73 Q HA -0.159 4.183 4.340 0.002 0.000 0.207 73 Q C 0.765 176.559 176.000 -0.345 0.000 0.970 73 Q CA 1.319 56.925 55.803 -0.329 0.000 0.888 73 Q CB -0.137 28.303 28.738 -0.496 0.000 0.951 73 Q HN 0.399 nan 8.270 nan 0.000 0.469 74 Y N -0.687 119.647 120.300 0.057 0.000 2.462 74 Y HA 0.132 4.684 4.550 0.002 0.000 0.261 74 Y C 0.255 176.132 175.900 -0.038 0.000 1.146 74 Y CA -1.284 56.839 58.100 0.038 0.000 1.283 74 Y CB -0.208 38.290 38.460 0.063 0.000 1.090 74 Y HN 0.144 nan 8.280 nan 0.000 0.526 75 Y N 2.883 123.116 120.300 -0.111 0.000 2.721 75 Y HA 0.025 4.576 4.550 0.002 0.000 0.329 75 Y C 1.224 176.917 175.900 -0.345 0.000 1.211 75 Y CA -0.174 57.640 58.100 -0.476 0.000 1.512 75 Y CB 0.375 38.599 38.460 -0.392 0.000 1.249 75 Y HN 0.242 nan 8.280 nan 0.000 0.549 76 I N 2.548 122.502 120.570 -1.026 0.000 4.327 76 I HA 0.678 4.849 4.170 0.002 0.000 0.331 76 I C 0.668 176.293 176.117 -0.821 0.000 1.348 76 I CA 0.346 61.157 61.300 -0.815 0.000 1.152 76 I CB 0.491 38.039 38.000 -0.754 0.000 1.151 76 I HN 0.728 nan 8.210 nan 0.000 0.410 77 G N 0.659 108.675 108.800 -1.306 0.000 2.323 77 G HA2 0.214 4.175 3.960 0.002 0.000 0.291 77 G HA3 0.214 4.175 3.960 0.002 0.000 0.291 77 G C -2.350 172.363 174.900 -0.312 0.000 1.278 77 G CA -0.536 44.134 45.100 -0.716 0.000 0.860 77 G HN 0.031 nan 8.290 nan 0.000 0.504 78 D N -0.414 120.032 120.400 0.077 0.000 2.252 78 D HA 0.556 5.197 4.640 0.002 0.000 0.245 78 D C 0.379 176.833 176.300 0.256 0.000 1.009 78 D CA -0.263 53.878 54.000 0.235 0.000 0.870 78 D CB 2.129 43.147 40.800 0.364 0.000 1.251 78 D HN 0.269 nan 8.370 nan 0.000 0.460 79 V N 2.791 122.808 119.914 0.172 0.000 2.655 79 V HA -0.045 4.076 4.120 0.002 0.000 0.300 79 V C 0.855 176.961 176.094 0.020 0.000 1.044 79 V CA -0.026 62.356 62.300 0.138 0.000 1.095 79 V CB 0.438 32.323 31.823 0.102 0.000 0.952 79 V HN 0.543 nan 8.190 nan 0.000 0.485 80 H N 7.690 126.733 119.070 -0.045 0.000 3.034 80 H HA 0.019 4.576 4.556 0.002 0.000 0.324 80 H C -1.680 173.479 175.328 -0.281 0.000 1.015 80 H CA -1.241 54.653 56.048 -0.256 0.000 1.429 80 H CB 1.433 31.136 29.762 -0.099 0.000 1.429 80 H HN 0.406 nan 8.280 nan 0.000 0.585 81 P HA -0.157 nan 4.420 nan 0.000 0.217 81 P C 0.791 178.090 177.300 -0.001 0.000 1.148 81 P CA 1.725 64.638 63.100 -0.310 0.000 0.834 81 P CB 0.172 31.598 31.700 -0.458 0.000 0.783 82 N N -1.243 117.639 118.700 0.303 0.000 2.453 82 N HA -0.097 4.644 4.740 0.002 0.000 0.183 82 N C 0.585 176.139 175.510 0.074 0.000 1.041 82 N CA 0.501 53.643 53.050 0.152 0.000 0.900 82 N CB -0.185 38.331 38.487 0.047 0.000 0.961 82 N HN 0.145 nan 8.380 nan 0.000 0.443 83 D N 0.337 120.791 120.400 0.091 0.000 2.395 83 D HA 0.155 4.796 4.640 0.002 0.000 0.213 83 D C -0.144 176.181 176.300 0.041 0.000 1.110 83 D CA 0.054 54.087 54.000 0.056 0.000 0.835 83 D CB 0.594 41.438 40.800 0.073 0.000 0.965 83 D HN 0.163 nan 8.370 nan 0.000 0.505 84 L N 1.233 122.471 121.223 0.024 0.000 2.305 84 L HA 0.234 4.576 4.340 0.002 0.000 0.281 84 L C 0.935 177.816 176.870 0.018 0.000 1.085 84 L CA -0.324 54.526 54.840 0.017 0.000 0.813 84 L CB 1.128 43.186 42.059 -0.002 0.000 1.157 84 L HN -0.402 nan 8.230 nan 0.000 0.436 85 K N 3.583 123.997 120.400 0.023 0.000 2.219 85 K HA 0.241 4.562 4.320 0.002 0.000 0.258 85 K C -1.999 174.612 176.600 0.020 0.000 1.008 85 K CA -1.356 54.944 56.287 0.021 0.000 0.928 85 K CB 0.252 32.767 32.500 0.025 0.000 0.983 85 K HN 0.414 nan 8.250 nan 0.000 0.484 86 P HA 0.053 nan 4.420 nan 0.000 0.271 86 P C -0.492 176.820 177.300 0.020 0.000 1.218 86 P CA -0.184 62.926 63.100 0.016 0.000 0.780 86 P CB 0.628 32.336 31.700 0.013 0.000 0.901 87 K N 0.000 120.412 120.400 0.020 0.000 2.780 87 K HA 0.000 4.321 4.320 0.002 0.000 0.191 87 K CA 0.000 56.301 56.287 0.024 0.000 0.838 87 K CB 0.000 32.513 32.500 0.021 0.000 1.064 87 K HN 0.000 nan 8.250 nan 0.000 0.543