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 3iq5_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWILIG QIHDALHLAN EGKVKEAQAA AEQLKCTCNA DATA SEQUENCE CHQKYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 52.046 52.037 0.014 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 D N -0.371 120.045 120.400 0.026 0.000 2.390 2 D HA 0.201 4.962 4.640 0.201 0.000 0.236 2 D C 1.261 177.592 176.300 0.052 0.000 1.189 2 D CA -0.080 53.942 54.000 0.037 0.000 0.887 2 D CB 0.947 41.768 40.800 0.036 0.000 1.198 2 D HN 0.462 nan 8.370 nan 0.000 0.444 3 L N 2.312 123.580 121.223 0.075 0.000 2.109 3 L HA -0.067 4.394 4.340 0.201 0.000 0.207 3 L C 1.988 178.923 176.870 0.109 0.000 1.086 3 L CA 1.692 56.602 54.840 0.116 0.000 0.760 3 L CB -0.559 41.600 42.059 0.167 0.000 0.910 3 L HN 0.586 nan 8.230 nan 0.000 0.437 4 E N -1.097 119.152 120.200 0.082 0.000 2.150 4 E HA -0.221 4.250 4.350 0.201 0.000 0.193 4 E C 1.468 178.102 176.600 0.057 0.000 0.985 4 E CA 1.111 57.552 56.400 0.067 0.000 0.814 4 E CB 0.113 29.841 29.700 0.048 0.000 0.752 4 E HN 0.493 nan 8.360 nan 0.000 0.466 5 D N 0.293 120.722 120.400 0.049 0.000 2.123 5 D HA -0.102 4.659 4.640 0.201 0.000 0.200 5 D C 1.663 177.990 176.300 0.045 0.000 0.976 5 D CA 0.598 54.621 54.000 0.040 0.000 0.831 5 D CB -0.237 40.581 40.800 0.031 0.000 0.974 5 D HN 0.158 nan 8.370 nan 0.000 0.469 6 N N 0.303 119.033 118.700 0.051 0.000 2.166 6 N HA -0.100 4.761 4.740 0.201 0.000 0.186 6 N C 1.810 177.367 175.510 0.079 0.000 1.019 6 N CA 0.696 53.777 53.050 0.052 0.000 0.856 6 N CB -0.156 38.352 38.487 0.035 0.000 0.993 6 N HN 0.189 nan 8.380 nan 0.000 0.426 7 M N 1.093 120.756 119.600 0.104 0.000 2.175 7 M HA -0.047 4.553 4.480 0.201 0.000 0.264 7 M C 1.665 178.015 176.300 0.083 0.000 1.063 7 M CA 1.104 56.478 55.300 0.122 0.000 1.119 7 M CB -0.821 31.863 32.600 0.139 0.000 1.377 7 M HN 0.079 nan 8.290 nan 0.000 0.415 8 E N -0.351 119.885 120.200 0.061 0.000 2.106 8 E HA -0.096 4.375 4.350 0.201 0.000 0.192 8 E C 2.032 178.656 176.600 0.039 0.000 0.984 8 E CA 1.363 57.789 56.400 0.044 0.000 0.806 8 E CB -0.456 29.264 29.700 0.034 0.000 0.750 8 E HN 0.457 nan 8.360 nan 0.000 0.458 9 T N 1.933 116.511 114.554 0.040 0.000 2.737 9 T HA -0.116 4.355 4.350 0.201 0.000 0.265 9 T C 1.853 176.574 174.700 0.035 0.000 1.038 9 T CA 0.577 62.697 62.100 0.033 0.000 1.144 9 T CB -0.159 68.727 68.868 0.030 0.000 0.866 9 T HN -0.015 nan 8.240 nan 0.000 0.434 10 L N 1.908 123.159 121.223 0.047 0.000 1.989 10 L HA -0.069 4.392 4.340 0.201 0.000 0.211 10 L C 2.330 179.223 176.870 0.039 0.000 1.071 10 L CA 1.672 56.539 54.840 0.045 0.000 0.749 10 L CB -1.428 40.673 42.059 0.070 0.000 0.890 10 L HN 0.227 nan 8.230 nan 0.000 0.431 11 N N -0.290 118.439 118.700 0.049 0.000 2.043 11 N HA -0.198 4.662 4.740 0.201 0.000 0.193 11 N C 1.510 177.037 175.510 0.028 0.000 1.037 11 N CA 1.705 54.781 53.050 0.043 0.000 0.851 11 N CB -0.126 38.390 38.487 0.049 0.000 1.027 11 N HN 0.307 nan 8.380 nan 0.000 0.422 12 D N -0.337 120.078 120.400 0.026 0.000 2.123 12 D HA -0.127 4.634 4.640 0.201 0.000 0.196 12 D C 1.359 177.668 176.300 0.015 0.000 0.992 12 D CA 1.105 55.116 54.000 0.018 0.000 0.833 12 D CB -0.557 40.254 40.800 0.018 0.000 0.954 12 D HN 0.447 nan 8.370 nan 0.000 0.455 13 N N -0.074 118.636 118.700 0.016 0.000 2.354 13 N HA -0.064 4.796 4.740 0.201 0.000 0.179 13 N C 1.604 177.119 175.510 0.008 0.000 1.021 13 N CA 0.004 53.061 53.050 0.011 0.000 0.887 13 N CB 0.004 38.498 38.487 0.012 0.000 0.974 13 N HN -0.014 nan 8.380 nan 0.000 0.437 14 L N 1.537 122.766 121.223 0.009 0.000 2.083 14 L HA -0.076 4.384 4.340 0.201 0.000 0.209 14 L C 1.537 178.410 176.870 0.004 0.000 1.083 14 L CA 1.731 56.574 54.840 0.004 0.000 0.752 14 L CB -0.312 41.751 42.059 0.006 0.000 0.899 14 L HN 0.033 nan 8.230 nan 0.000 0.433 15 K N -1.607 118.797 120.400 0.007 0.000 2.148 15 K HA -0.073 4.368 4.320 0.201 0.000 0.204 15 K C 1.945 178.547 176.600 0.003 0.000 1.050 15 K CA 1.180 57.471 56.287 0.005 0.000 0.942 15 K CB -0.154 32.350 32.500 0.008 0.000 0.724 15 K HN 0.197 nan 8.250 nan 0.000 0.446 16 V N 1.699 121.615 119.914 0.003 0.000 2.427 16 V HA -0.220 4.021 4.120 0.201 0.000 0.248 16 V C 2.082 178.176 176.094 -0.001 0.000 1.051 16 V CA 1.520 63.821 62.300 0.002 0.000 1.048 16 V CB -0.344 31.481 31.823 0.003 0.000 0.666 16 V HN 0.273 nan 8.190 nan 0.000 0.456 17 I N -0.191 120.378 120.570 -0.002 0.000 2.226 17 I HA -0.254 4.036 4.170 0.201 0.000 0.245 17 I C 2.484 178.598 176.117 -0.006 0.000 1.100 17 I CA 1.581 62.879 61.300 -0.005 0.000 1.374 17 I CB -0.365 37.631 38.000 -0.006 0.000 1.057 17 I HN 0.337 nan 8.210 nan 0.000 0.413 18 E N 0.711 120.909 120.200 -0.004 0.000 2.209 18 E HA -0.223 4.247 4.350 0.201 0.000 0.196 18 E C 1.315 177.912 176.600 -0.004 0.000 0.993 18 E CA 1.156 57.553 56.400 -0.005 0.000 0.819 18 E CB 0.167 29.865 29.700 -0.003 0.000 0.745 18 E HN 0.304 nan 8.360 nan 0.000 0.477 19 K N -0.761 119.637 120.400 -0.003 0.000 2.413 19 K HA 0.280 4.720 4.320 0.201 0.000 0.204 19 K C -0.210 176.388 176.600 -0.004 0.000 1.041 19 K CA -0.036 56.249 56.287 -0.003 0.000 1.082 19 K CB 1.376 33.874 32.500 -0.002 0.000 0.871 19 K HN 0.021 nan 8.250 nan 0.000 0.535 20 A N 0.965 123.782 122.820 -0.005 0.000 2.433 20 A HA 0.016 4.457 4.320 0.201 0.000 0.250 20 A C 0.237 177.818 177.584 -0.007 0.000 1.113 20 A CA 0.574 52.607 52.037 -0.006 0.000 0.794 20 A CB 0.152 19.148 19.000 -0.007 0.000 1.067 20 A HN 0.239 nan 8.150 nan 0.000 0.510 21 D N -1.412 118.983 120.400 -0.007 0.000 2.486 21 D HA 0.157 4.918 4.640 0.201 0.000 0.243 21 D C -0.640 175.654 176.300 -0.009 0.000 1.146 21 D CA 0.642 54.638 54.000 -0.008 0.000 0.821 21 D CB 0.089 40.886 40.800 -0.006 0.000 1.201 21 D HN 0.739 nan 8.370 nan 0.000 0.525 22 N N -1.276 117.418 118.700 -0.010 0.000 2.961 22 N HA 0.418 5.278 4.740 0.201 0.000 0.245 22 N C 0.526 176.028 175.510 -0.015 0.000 1.404 22 N CA -0.308 52.734 53.050 -0.013 0.000 0.880 22 N CB 1.018 39.498 38.487 -0.012 0.000 1.461 22 N HN -0.210 nan 8.380 nan 0.000 0.510 23 A N 0.991 123.800 122.820 -0.019 0.000 1.869 23 A HA -0.117 4.323 4.320 0.201 0.000 0.218 23 A C 2.265 179.838 177.584 -0.018 0.000 1.203 23 A CA 3.253 55.277 52.037 -0.022 0.000 0.638 23 A CB -1.774 17.209 19.000 -0.028 0.000 0.831 23 A HN 1.170 nan 8.150 nan 0.000 0.450 24 A N -0.821 121.990 122.820 -0.016 0.000 1.923 24 A HA -0.380 4.061 4.320 0.201 0.000 0.222 24 A C 2.124 179.703 177.584 -0.010 0.000 1.258 24 A CA 2.386 54.415 52.037 -0.012 0.000 0.670 24 A CB -0.930 18.064 19.000 -0.010 0.000 0.834 24 A HN 0.744 nan 8.150 nan 0.000 0.470 25 Q N -0.907 118.888 119.800 -0.009 0.000 2.046 25 Q HA -0.100 4.360 4.340 0.201 0.000 0.200 25 Q C 2.244 178.241 176.000 -0.006 0.000 0.975 25 Q CA 1.654 57.454 55.803 -0.006 0.000 0.836 25 Q CB -0.460 28.275 28.738 -0.006 0.000 0.896 25 Q HN 0.551 nan 8.270 nan 0.000 0.428 26 V N 1.733 121.642 119.914 -0.009 0.000 2.295 26 V HA -0.272 3.968 4.120 0.201 0.000 0.246 26 V C 2.346 178.436 176.094 -0.007 0.000 1.049 26 V CA 1.916 64.210 62.300 -0.009 0.000 1.024 26 V CB -0.651 31.164 31.823 -0.013 0.000 0.648 26 V HN 0.330 nan 8.190 nan 0.000 0.447 27 K N -0.009 120.385 120.400 -0.010 0.000 2.103 27 K HA -0.285 4.155 4.320 0.201 0.000 0.207 27 K C 1.914 178.512 176.600 -0.003 0.000 1.048 27 K CA 2.176 58.458 56.287 -0.009 0.000 0.930 27 K CB -0.264 32.227 32.500 -0.015 0.000 0.716 27 K HN 0.564 nan 8.250 nan 0.000 0.444 28 D N -0.196 120.203 120.400 -0.003 0.000 2.123 28 D HA -0.063 4.697 4.640 0.201 0.000 0.200 28 D C 1.676 177.979 176.300 0.004 0.000 0.976 28 D CA 1.308 55.309 54.000 0.001 0.000 0.831 28 D CB 0.046 40.846 40.800 -0.000 0.000 0.974 28 D HN 0.276 nan 8.370 nan 0.000 0.469 29 A N 0.159 122.981 122.820 0.003 0.000 1.877 29 A HA -0.076 4.364 4.320 0.201 0.000 0.216 29 A C 2.386 179.976 177.584 0.009 0.000 1.186 29 A CA 1.099 53.139 52.037 0.005 0.000 0.620 29 A CB -0.930 18.072 19.000 0.003 0.000 0.822 29 A HN 0.354 nan 8.150 nan 0.000 0.443 30 L N -0.549 120.679 121.223 0.009 0.000 2.083 30 L HA -0.155 4.306 4.340 0.201 0.000 0.209 30 L C 2.746 179.633 176.870 0.029 0.000 1.083 30 L CA 1.664 56.513 54.840 0.016 0.000 0.752 30 L CB -0.694 41.374 42.059 0.016 0.000 0.899 30 L HN 0.365 nan 8.230 nan 0.000 0.433 31 T N -0.647 113.921 114.554 0.023 0.000 2.746 31 T HA -0.193 4.277 4.350 0.201 0.000 0.267 31 T C 1.895 176.614 174.700 0.030 0.000 1.039 31 T CA 1.244 63.360 62.100 0.028 0.000 1.142 31 T CB -0.073 68.804 68.868 0.014 0.000 0.866 31 T HN 0.291 nan 8.240 nan 0.000 0.444 32 K N 0.624 121.037 120.400 0.022 0.000 2.097 32 K HA 0.111 4.551 4.320 0.201 0.000 0.205 32 K C 2.376 178.990 176.600 0.022 0.000 1.050 32 K CA 1.037 57.337 56.287 0.021 0.000 0.938 32 K CB -0.198 32.312 32.500 0.016 0.000 0.718 32 K HN 0.326 nan 8.250 nan 0.000 0.442 33 M N 0.329 119.941 119.600 0.020 0.000 2.159 33 M HA -0.154 4.446 4.480 0.201 0.000 0.263 33 M C 2.424 178.731 176.300 0.011 0.000 1.063 33 M CA 1.506 56.814 55.300 0.014 0.000 1.110 33 M CB -0.368 32.235 32.600 0.005 0.000 1.374 33 M HN 0.217 nan 8.290 nan 0.000 0.411 34 A N 0.575 123.413 122.820 0.029 0.000 1.865 34 A HA -0.106 4.334 4.320 0.201 0.000 0.217 34 A C 2.382 179.992 177.584 0.043 0.000 1.191 34 A CA 2.102 54.166 52.037 0.046 0.000 0.623 34 A CB -1.031 18.057 19.000 0.147 0.000 0.826 34 A HN 0.496 nan 8.150 nan 0.000 0.444 35 A N -0.251 122.598 122.820 0.047 0.000 1.877 35 A HA 0.149 4.589 4.320 0.201 0.000 0.216 35 A C 2.534 180.131 177.584 0.022 0.000 1.186 35 A CA 2.264 54.326 52.037 0.042 0.000 0.620 35 A CB -1.098 17.923 19.000 0.035 0.000 0.822 35 A HN 1.097 nan 8.150 nan 0.000 0.443 36 A N -0.082 122.746 122.820 0.013 0.000 1.877 36 A HA 0.127 4.567 4.320 0.201 0.000 0.216 36 A C 2.548 180.113 177.584 -0.033 0.000 1.186 36 A CA 2.324 54.363 52.037 0.002 0.000 0.620 36 A CB -1.166 17.846 19.000 0.019 0.000 0.822 36 A HN 1.109 nan 8.150 nan 0.000 0.443 37 A N -0.092 122.710 122.820 -0.029 0.000 1.883 37 A HA 0.084 4.524 4.320 0.201 0.000 0.217 37 A C 2.549 180.046 177.584 -0.146 0.000 1.186 37 A CA 2.484 54.477 52.037 -0.075 0.000 0.624 37 A CB -1.188 17.776 19.000 -0.059 0.000 0.822 37 A HN 1.175 nan 8.150 nan 0.000 0.444 38 A N -0.347 122.462 122.820 -0.020 0.000 1.908 38 A HA -0.232 4.208 4.320 0.201 0.000 0.218 38 A C 1.850 179.496 177.584 0.105 0.000 1.181 38 A CA 2.314 54.437 52.037 0.143 0.000 0.627 38 A CB -0.753 18.349 19.000 0.170 0.000 0.818 38 A HN 0.589 nan 8.150 nan 0.000 0.445 39 D N -0.610 119.793 120.400 0.005 0.000 2.144 39 D HA 0.049 4.810 4.640 0.201 0.000 0.200 39 D C 1.955 178.200 176.300 -0.091 0.000 0.978 39 D CA 1.334 55.322 54.000 -0.019 0.000 0.833 39 D CB -0.164 40.629 40.800 -0.013 0.000 0.961 39 D HN 0.337 nan 8.370 nan 0.000 0.470 40 A N -0.174 122.501 122.820 -0.240 0.000 2.066 40 A HA -0.109 4.331 4.320 0.201 0.000 0.218 40 A C 1.934 179.061 177.584 -0.762 0.000 1.157 40 A CA 0.703 52.454 52.037 -0.476 0.000 0.670 40 A CB -1.183 17.430 19.000 -0.644 0.000 0.804 40 A HN 0.518 nan 8.150 nan 0.000 0.453 41 W N 2.052 122.831 121.300 -0.867 0.000 2.308 41 W HA -0.248 4.532 4.660 0.199 0.000 0.301 41 W C 2.068 178.481 176.519 -0.176 0.000 1.220 41 W CA 2.003 59.019 57.345 -0.549 0.000 1.240 41 W CB -0.588 28.739 29.460 -0.222 0.000 1.142 41 W HN 0.490 nan 8.180 nan 0.000 0.521 42 S N -1.088 114.653 115.700 0.068 0.000 2.557 42 S HA 0.547 5.137 4.470 0.201 0.000 0.223 42 S C 0.649 175.309 174.600 0.099 0.000 0.969 42 S CA 0.020 58.251 58.200 0.051 0.000 0.927 42 S CB -0.369 62.808 63.200 -0.038 0.000 0.806 42 S HN 0.197 nan 8.310 nan 0.000 0.489 43 A N 1.481 124.391 122.820 0.150 0.000 2.332 43 A HA 0.614 5.054 4.320 0.201 0.000 0.258 43 A C 0.211 177.918 177.584 0.205 0.000 1.087 43 A CA -0.296 51.844 52.037 0.171 0.000 0.802 43 A CB 0.199 19.308 19.000 0.181 0.000 1.042 43 A HN 0.332 nan 8.150 nan 0.000 0.489 44 T N 3.695 118.286 114.554 0.061 0.000 2.772 44 T HA 0.549 5.019 4.350 0.201 0.000 0.288 44 T C -2.548 172.075 174.700 -0.128 0.000 0.994 44 T CA -0.775 61.272 62.100 -0.090 0.000 0.951 44 T CB 1.199 70.025 68.868 -0.070 0.000 0.933 44 T HN 0.609 nan 8.240 nan 0.000 0.447 45 P HA 0.272 nan 4.420 nan 0.000 0.275 45 P C -2.305 174.927 177.300 -0.113 0.000 1.228 45 P CA -1.667 61.331 63.100 -0.172 0.000 0.786 45 P CB 1.006 32.529 31.700 -0.295 0.000 0.927 46 P HA -0.204 nan 4.420 nan 0.000 0.218 46 P C 1.474 178.761 177.300 -0.021 0.000 1.154 46 P CA 1.934 65.026 63.100 -0.014 0.000 0.872 46 P CB -0.009 31.698 31.700 0.013 0.000 0.790 47 K N -1.026 119.368 120.400 -0.010 0.000 2.280 47 K HA -0.024 4.417 4.320 0.201 0.000 0.202 47 K C 1.362 177.953 176.600 -0.016 0.000 1.047 47 K CA 1.014 57.309 56.287 0.014 0.000 0.942 47 K CB -0.513 32.034 32.500 0.079 0.000 0.739 47 K HN 0.173 nan 8.250 nan 0.000 0.457 48 L N -0.410 120.755 121.223 -0.097 0.000 2.959 48 L HA 0.193 4.653 4.340 0.201 0.000 0.259 48 L C 0.850 177.659 176.870 -0.102 0.000 1.185 48 L CA -0.146 54.622 54.840 -0.120 0.000 0.998 48 L CB 0.267 42.168 42.059 -0.263 0.000 1.337 48 L HN 0.074 nan 8.230 nan 0.000 0.555 49 E N 0.842 120.997 120.200 -0.075 0.000 2.273 49 E HA -0.204 4.266 4.350 0.201 0.000 0.198 49 E C 0.434 177.013 176.600 -0.036 0.000 1.002 49 E CA 1.069 57.438 56.400 -0.053 0.000 0.828 49 E CB 0.146 29.826 29.700 -0.034 0.000 0.747 49 E HN 0.498 nan 8.360 nan 0.000 0.491 50 D N -0.066 120.317 120.400 -0.028 0.000 2.398 50 D HA 0.051 4.812 4.640 0.201 0.000 0.210 50 D C 0.168 176.458 176.300 -0.016 0.000 1.094 50 D CA 0.209 54.199 54.000 -0.017 0.000 0.839 50 D CB 0.440 41.234 40.800 -0.009 0.000 0.963 50 D HN -0.050 nan 8.370 nan 0.000 0.506 51 K N 0.887 121.272 120.400 -0.026 0.000 2.098 51 K HA 0.230 4.670 4.320 0.201 0.000 0.257 51 K C 0.444 177.033 176.600 -0.019 0.000 0.999 51 K CA -0.354 55.921 56.287 -0.020 0.000 0.924 51 K CB 1.555 34.038 32.500 -0.029 0.000 1.028 51 K HN -0.091 nan 8.250 nan 0.000 0.466 52 S N 1.475 117.169 115.700 -0.009 0.000 2.562 52 S HA 0.101 4.692 4.470 0.201 0.000 0.281 52 S C -1.680 172.917 174.600 -0.004 0.000 1.333 52 S CA -1.004 57.192 58.200 -0.006 0.000 1.052 52 S CB 0.580 63.779 63.200 -0.002 0.000 0.884 52 S HN 0.227 nan 8.310 nan 0.000 0.506 53 P HA -0.068 nan 4.420 nan 0.000 0.218 53 P C 0.307 177.623 177.300 0.028 0.000 1.148 53 P CA 1.106 64.210 63.100 0.007 0.000 0.822 53 P CB 0.053 31.756 31.700 0.005 0.000 0.784 54 D N -1.156 119.256 120.400 0.021 0.000 2.340 54 D HA 0.005 4.766 4.640 0.201 0.000 0.220 54 D C 0.631 176.948 176.300 0.028 0.000 1.039 54 D CA 0.349 54.365 54.000 0.027 0.000 0.866 54 D CB -0.250 40.553 40.800 0.005 0.000 0.913 54 D HN 0.247 nan 8.370 nan 0.000 0.523 55 S N 1.146 116.862 115.700 0.026 0.000 2.569 55 S HA 0.034 4.624 4.470 0.201 0.000 0.274 55 S C -1.685 172.950 174.600 0.058 0.000 1.353 55 S CA -0.816 57.401 58.200 0.027 0.000 1.023 55 S CB 1.344 64.553 63.200 0.016 0.000 0.876 55 S HN -0.182 nan 8.310 nan 0.000 0.540 56 P HA -0.040 nan 4.420 nan 0.000 0.217 56 P C 1.142 178.529 177.300 0.146 0.000 1.150 56 P CA 1.145 64.299 63.100 0.090 0.000 0.832 56 P CB 0.016 31.754 31.700 0.063 0.000 0.787 57 E N -1.127 119.135 120.200 0.103 0.000 2.038 57 E HA -0.155 4.315 4.350 0.201 0.000 0.195 57 E C 2.013 178.563 176.600 -0.083 0.000 1.000 57 E CA 1.352 57.788 56.400 0.059 0.000 0.803 57 E CB -0.727 29.000 29.700 0.045 0.000 0.750 57 E HN 0.089 nan 8.360 nan 0.000 0.448 58 M N 0.015 119.595 119.600 -0.033 0.000 2.213 58 M HA -0.147 4.454 4.480 0.201 0.000 0.263 58 M C 2.254 178.647 176.300 0.155 0.000 1.062 58 M CA 1.505 56.809 55.300 0.008 0.000 1.105 58 M CB -0.985 31.621 32.600 0.010 0.000 1.385 58 M HN 0.313 nan 8.290 nan 0.000 0.417 59 H N -0.414 118.701 119.070 0.076 0.000 2.357 59 H HA -0.170 4.503 4.556 0.195 0.000 0.301 59 H C 1.464 176.890 175.328 0.163 0.000 1.082 59 H CA 2.094 58.207 56.048 0.109 0.000 1.342 59 H CB 0.019 29.813 29.762 0.054 0.000 1.389 59 H HN 0.314 nan 8.280 nan 0.000 0.511 60 D N -0.207 120.283 120.400 0.151 0.000 2.144 60 D HA -0.168 4.592 4.640 0.201 0.000 0.200 60 D C 2.224 178.636 176.300 0.186 0.000 0.978 60 D CA 0.703 54.800 54.000 0.163 0.000 0.833 60 D CB -0.535 40.435 40.800 0.283 0.000 0.961 60 D HN 0.287 nan 8.370 nan 0.000 0.470 61 F N 1.249 121.141 119.950 -0.097 0.000 2.095 61 F HA -0.072 4.578 4.527 0.204 0.000 0.298 61 F C 2.320 178.184 175.800 0.107 0.000 1.104 61 F CA 1.538 59.462 58.000 -0.126 0.000 1.232 61 F CB -0.135 38.692 39.000 -0.288 0.000 0.987 61 F HN -0.143 nan 8.300 nan 0.000 0.475 62 R N -1.065 119.613 120.500 0.298 0.000 2.096 62 R HA -0.202 4.259 4.340 0.201 0.000 0.235 62 R C 2.449 178.919 176.300 0.284 0.000 1.127 62 R CA 1.391 57.745 56.100 0.423 0.000 0.968 62 R CB -0.994 29.556 30.300 0.417 0.000 0.861 62 R HN 0.466 nan 8.270 nan 0.000 0.440 63 H N 0.126 119.209 119.070 0.021 0.000 2.387 63 H HA -0.103 4.550 4.556 0.162 0.000 0.299 63 H C 1.922 177.266 175.328 0.026 0.000 1.099 63 H CA 1.767 57.816 56.048 0.001 0.000 1.315 63 H CB -0.019 29.669 29.762 -0.124 0.000 1.380 63 H HN 0.308 nan 8.280 nan 0.000 0.513 64 G N -0.070 108.679 108.800 -0.085 0.000 2.446 64 G HA2 -0.265 3.815 3.960 0.201 0.000 0.217 64 G HA3 -0.265 3.815 3.960 0.201 0.000 0.217 64 G C 1.584 176.207 174.900 -0.462 0.000 1.168 64 G CA 0.797 45.720 45.100 -0.296 0.000 0.771 64 G HN 0.385 nan 8.290 nan 0.000 0.551 65 F N -1.155 118.545 119.950 -0.417 0.000 2.234 65 F HA 0.074 4.721 4.527 0.199 0.000 0.299 65 F C 2.343 177.651 175.800 -0.820 0.000 1.087 65 F CA 0.724 58.363 58.000 -0.600 0.000 1.340 65 F CB -0.199 38.404 39.000 -0.662 0.000 1.031 65 F HN 0.294 nan 8.300 nan 0.000 0.500 66 W N 1.416 122.237 121.300 -0.798 0.000 2.355 66 W HA -0.184 4.500 4.660 0.041 0.000 0.309 66 W C 2.014 178.192 176.519 -0.569 0.000 1.206 66 W CA 1.712 58.575 57.345 -0.805 0.000 1.284 66 W CB -0.462 28.739 29.460 -0.432 0.000 1.145 66 W HN -0.033 nan 8.180 nan 0.000 0.502 67 I N 0.162 120.459 120.570 -0.455 0.000 2.179 67 I HA -0.312 3.978 4.170 0.201 0.000 0.242 67 I C 2.430 178.245 176.117 -0.505 0.000 1.088 67 I CA 1.392 62.368 61.300 -0.539 0.000 1.357 67 I CB -0.995 36.831 38.000 -0.291 0.000 1.051 67 I HN 0.048 nan 8.210 nan 0.000 0.409 68 L N 1.004 121.977 121.223 -0.417 0.000 2.012 68 L HA -0.228 4.232 4.340 0.201 0.000 0.210 68 L C 2.357 179.000 176.870 -0.378 0.000 1.073 68 L CA 1.912 56.548 54.840 -0.340 0.000 0.748 68 L CB -0.382 41.513 42.059 -0.272 0.000 0.891 68 L HN 0.121 nan 8.230 nan 0.000 0.431 69 I N -0.948 119.321 120.570 -0.501 0.000 2.226 69 I HA -0.246 4.045 4.170 0.201 0.000 0.245 69 I C 2.428 178.120 176.117 -0.709 0.000 1.100 69 I CA 1.311 62.245 61.300 -0.610 0.000 1.374 69 I CB -1.025 36.543 38.000 -0.720 0.000 1.057 69 I HN 0.430 nan 8.210 nan 0.000 0.413 70 G N -0.039 108.345 108.800 -0.693 0.000 2.421 70 G HA2 -0.238 3.842 3.960 0.201 0.000 0.216 70 G HA3 -0.238 3.842 3.960 0.201 0.000 0.216 70 G C 1.553 176.248 174.900 -0.342 0.000 1.171 70 G CA 0.371 45.135 45.100 -0.559 0.000 0.775 70 G HN 0.397 nan 8.290 nan 0.000 0.543 71 Q N -0.213 119.392 119.800 -0.324 0.000 2.124 71 Q HA -0.002 4.458 4.340 0.201 0.000 0.202 71 Q C 2.596 178.514 176.000 -0.136 0.000 0.977 71 Q CA 0.926 56.609 55.803 -0.200 0.000 0.850 71 Q CB -0.192 28.432 28.738 -0.190 0.000 0.901 71 Q HN 0.532 nan 8.270 nan 0.000 0.429 72 I N -0.105 120.366 120.570 -0.164 0.000 2.142 72 I HA -0.298 3.992 4.170 0.201 0.000 0.240 72 I C 2.081 178.224 176.117 0.042 0.000 1.078 72 I CA 1.414 62.669 61.300 -0.074 0.000 1.343 72 I CB -0.451 37.493 38.000 -0.094 0.000 1.046 72 I HN 0.317 nan 8.210 nan 0.000 0.405 73 H N 0.293 119.304 119.070 -0.099 0.000 2.387 73 H HA -0.193 4.483 4.556 0.201 0.000 0.299 73 H C 1.766 177.073 175.328 -0.035 0.000 1.099 73 H CA 1.136 57.144 56.048 -0.066 0.000 1.315 73 H CB 0.042 29.749 29.762 -0.092 0.000 1.380 73 H HN 0.337 nan 8.280 nan 0.000 0.513 74 D N 0.378 120.818 120.400 0.067 0.000 2.117 74 D HA -0.088 4.672 4.640 0.201 0.000 0.198 74 D C 2.270 178.610 176.300 0.067 0.000 0.982 74 D CA 1.050 55.076 54.000 0.043 0.000 0.828 74 D CB -0.291 40.497 40.800 -0.019 0.000 0.967 74 D HN 0.384 nan 8.370 nan 0.000 0.464 75 A N 0.495 123.334 122.820 0.031 0.000 1.969 75 A HA -0.094 4.346 4.320 0.201 0.000 0.218 75 A C 2.070 179.670 177.584 0.027 0.000 1.169 75 A CA 0.721 52.768 52.037 0.018 0.000 0.635 75 A CB -0.498 18.498 19.000 -0.006 0.000 0.810 75 A HN 0.234 nan 8.150 nan 0.000 0.445 76 L N -0.771 120.481 121.223 0.048 0.000 2.093 76 L HA -0.101 4.360 4.340 0.201 0.000 0.208 76 L C 2.214 179.107 176.870 0.038 0.000 1.085 76 L CA 2.670 57.531 54.840 0.035 0.000 0.755 76 L CB -0.964 41.120 42.059 0.041 0.000 0.904 76 L HN 0.619 nan 8.230 nan 0.000 0.435 77 H N -0.849 118.208 119.070 -0.022 0.000 2.353 77 H HA -0.125 4.554 4.556 0.204 0.000 0.300 77 H C 2.104 177.419 175.328 -0.022 0.000 1.090 77 H CA 2.250 58.282 56.048 -0.027 0.000 1.327 77 H CB -0.184 29.563 29.762 -0.026 0.000 1.383 77 H HN 0.369 nan 8.280 nan 0.000 0.508 78 L N -0.328 120.860 121.223 -0.058 0.000 2.046 78 L HA -0.168 4.293 4.340 0.201 0.000 0.208 78 L C 2.823 179.625 176.870 -0.114 0.000 1.077 78 L CA 1.096 55.874 54.840 -0.104 0.000 0.747 78 L CB -0.660 41.386 42.059 -0.021 0.000 0.896 78 L HN 0.464 nan 8.230 nan 0.000 0.432 79 A N 0.192 122.970 122.820 -0.070 0.000 1.877 79 A HA -0.262 4.178 4.320 0.201 0.000 0.216 79 A C 1.949 179.484 177.584 -0.082 0.000 1.186 79 A CA 2.291 54.293 52.037 -0.058 0.000 0.620 79 A CB -0.859 18.122 19.000 -0.033 0.000 0.822 79 A HN 0.486 nan 8.150 nan 0.000 0.443 80 N N -0.175 118.463 118.700 -0.104 0.000 2.519 80 N HA -0.071 4.789 4.740 0.201 0.000 0.186 80 N C 0.825 176.244 175.510 -0.151 0.000 1.062 80 N CA 0.867 53.851 53.050 -0.110 0.000 0.910 80 N CB -0.004 38.428 38.487 -0.091 0.000 0.958 80 N HN 0.598 nan 8.380 nan 0.000 0.445 81 E N -0.748 119.330 120.200 -0.204 0.000 2.437 81 E HA 0.148 4.618 4.350 0.201 0.000 0.195 81 E C 0.776 177.310 176.600 -0.110 0.000 1.029 81 E CA -0.144 56.145 56.400 -0.186 0.000 0.948 81 E CB 0.425 29.960 29.700 -0.274 0.000 1.082 81 E HN 0.348 nan 8.360 nan 0.000 0.456 82 G N 2.537 111.285 108.800 -0.086 0.000 2.196 82 G HA2 -0.356 3.724 3.960 0.201 0.000 0.268 82 G HA3 -0.356 3.724 3.960 0.201 0.000 0.268 82 G C 0.377 175.246 174.900 -0.051 0.000 0.975 82 G CA 0.346 45.411 45.100 -0.058 0.000 0.648 82 G HN 0.243 nan 8.290 nan 0.000 0.538 83 K N 1.089 121.452 120.400 -0.062 0.000 2.278 83 K HA 0.418 4.858 4.320 0.201 0.000 0.237 83 K C 1.683 178.260 176.600 -0.037 0.000 1.229 83 K CA -0.165 56.094 56.287 -0.047 0.000 1.155 83 K CB 0.820 33.290 32.500 -0.050 0.000 1.590 83 K HN 0.174 nan 8.250 nan 0.000 0.290 84 V N 1.635 121.530 119.914 -0.031 0.000 2.237 84 V HA -0.306 3.935 4.120 0.201 0.000 0.245 84 V C 2.456 178.538 176.094 -0.020 0.000 1.046 84 V CA 1.709 63.994 62.300 -0.024 0.000 1.007 84 V CB -0.346 31.464 31.823 -0.021 0.000 0.638 84 V HN 0.655 nan 8.190 nan 0.000 0.445 85 K N -0.170 120.219 120.400 -0.018 0.000 2.063 85 K HA -0.256 4.185 4.320 0.201 0.000 0.208 85 K C 2.120 178.711 176.600 -0.015 0.000 1.048 85 K CA 2.090 58.368 56.287 -0.015 0.000 0.928 85 K CB -0.120 32.371 32.500 -0.013 0.000 0.713 85 K HN 0.611 nan 8.250 nan 0.000 0.442 86 E N -0.184 120.006 120.200 -0.017 0.000 2.072 86 E HA -0.152 4.318 4.350 0.201 0.000 0.191 86 E C 2.002 178.593 176.600 -0.015 0.000 0.985 86 E CA 0.916 57.307 56.400 -0.015 0.000 0.801 86 E CB -0.112 29.579 29.700 -0.015 0.000 0.750 86 E HN 0.403 nan 8.360 nan 0.000 0.452 87 A N 1.458 124.267 122.820 -0.019 0.000 1.908 87 A HA -0.289 4.151 4.320 0.201 0.000 0.218 87 A C 2.076 179.651 177.584 -0.016 0.000 1.181 87 A CA 1.634 53.660 52.037 -0.017 0.000 0.627 87 A CB -0.532 18.456 19.000 -0.021 0.000 0.818 87 A HN 0.197 nan 8.150 nan 0.000 0.445 88 Q N -0.801 118.989 119.800 -0.016 0.000 2.119 88 Q HA -0.041 4.420 4.340 0.201 0.000 0.201 88 Q C 2.376 178.367 176.000 -0.016 0.000 0.972 88 Q CA 1.194 56.988 55.803 -0.015 0.000 0.847 88 Q CB -0.360 28.370 28.738 -0.013 0.000 0.903 88 Q HN 0.692 nan 8.270 nan 0.000 0.433 89 A N 1.149 123.960 122.820 -0.016 0.000 1.930 89 A HA -0.054 4.386 4.320 0.201 0.000 0.217 89 A C 2.290 179.862 177.584 -0.020 0.000 1.175 89 A CA 1.418 53.445 52.037 -0.016 0.000 0.627 89 A CB -0.618 18.373 19.000 -0.014 0.000 0.815 89 A HN 0.377 nan 8.150 nan 0.000 0.443 90 A N -0.097 122.711 122.820 -0.020 0.000 1.930 90 A HA 0.207 4.647 4.320 0.201 0.000 0.217 90 A C 2.474 180.038 177.584 -0.033 0.000 1.175 90 A CA 1.877 53.898 52.037 -0.026 0.000 0.627 90 A CB -0.919 18.068 19.000 -0.022 0.000 0.815 90 A HN 0.985 nan 8.150 nan 0.000 0.443 91 A N -0.178 122.625 122.820 -0.028 0.000 1.902 91 A HA -0.150 4.290 4.320 0.201 0.000 0.217 91 A C 1.965 179.531 177.584 -0.031 0.000 1.181 91 A CA 2.123 54.142 52.037 -0.030 0.000 0.623 91 A CB -0.471 18.517 19.000 -0.021 0.000 0.818 91 A HN 0.528 nan 8.150 nan 0.000 0.443 92 E N -0.025 120.159 120.200 -0.025 0.000 2.110 92 E HA -0.236 4.234 4.350 0.201 0.000 0.193 92 E C 2.122 178.703 176.600 -0.031 0.000 0.988 92 E CA 1.764 58.150 56.400 -0.024 0.000 0.804 92 E CB -0.340 29.349 29.700 -0.019 0.000 0.745 92 E HN 0.725 nan 8.360 nan 0.000 0.458 93 Q N 0.182 119.961 119.800 -0.035 0.000 2.119 93 Q HA -0.105 4.356 4.340 0.201 0.000 0.201 93 Q C 2.056 178.022 176.000 -0.057 0.000 0.972 93 Q CA 1.526 57.304 55.803 -0.042 0.000 0.847 93 Q CB -0.262 28.451 28.738 -0.041 0.000 0.903 93 Q HN 0.509 nan 8.270 nan 0.000 0.433 94 L N -1.090 120.093 121.223 -0.067 0.000 2.551 94 L HA -0.025 4.436 4.340 0.201 0.000 0.228 94 L C 1.223 178.037 176.870 -0.094 0.000 1.153 94 L CA 1.290 56.075 54.840 -0.091 0.000 0.851 94 L CB -0.666 41.331 42.059 -0.103 0.000 0.959 94 L HN 0.126 nan 8.230 nan 0.000 0.451 95 K N 0.115 120.472 120.400 -0.070 0.000 2.209 95 K HA -0.151 4.290 4.320 0.201 0.000 0.204 95 K C 2.232 178.780 176.600 -0.087 0.000 1.048 95 K CA 1.456 57.703 56.287 -0.067 0.000 0.940 95 K CB -0.421 32.057 32.500 -0.037 0.000 0.729 95 K HN 0.457 nan 8.250 nan 0.000 0.451 96 C N 1.345 120.598 119.300 -0.080 0.000 2.422 96 C HA -0.109 4.472 4.460 0.201 0.000 0.279 96 C C 2.573 177.493 174.990 -0.116 0.000 1.305 96 C CA 1.265 60.235 59.018 -0.081 0.000 1.757 96 C CB -0.935 26.768 27.740 -0.061 0.000 1.962 96 C HN 0.469 nan 8.230 nan 0.000 0.499 97 T N 0.001 114.470 114.554 -0.142 0.000 2.777 97 T HA -0.141 4.329 4.350 0.201 0.000 0.266 97 T C 1.812 176.348 174.700 -0.273 0.000 1.040 97 T CA 1.872 63.860 62.100 -0.186 0.000 1.141 97 T CB -0.541 68.207 68.868 -0.199 0.000 0.868 97 T HN 0.705 nan 8.240 nan 0.000 0.444 98 C N 2.005 121.131 119.300 -0.289 0.000 2.413 98 C HA -0.118 4.462 4.460 0.201 0.000 0.277 98 C C 2.631 177.252 174.990 -0.614 0.000 1.228 98 C CA 0.576 59.312 59.018 -0.470 0.000 1.731 98 C CB -1.624 25.944 27.740 -0.287 0.000 2.042 98 C HN 0.640 nan 8.230 nan 0.000 0.468 99 N N 1.360 119.886 118.700 -0.290 0.000 2.061 99 N HA -0.173 4.688 4.740 0.201 0.000 0.193 99 N C 1.891 177.323 175.510 -0.131 0.000 1.030 99 N CA 1.465 54.430 53.050 -0.142 0.000 0.856 99 N CB -0.273 38.178 38.487 -0.059 0.000 1.023 99 N HN 0.581 nan 8.380 nan 0.000 0.424 100 A N 0.417 123.149 122.820 -0.147 0.000 1.902 100 A HA -0.179 4.261 4.320 0.201 0.000 0.217 100 A C 2.521 180.034 177.584 -0.119 0.000 1.181 100 A CA 1.203 53.173 52.037 -0.111 0.000 0.623 100 A CB -1.108 17.837 19.000 -0.092 0.000 0.818 100 A HN 0.583 nan 8.150 nan 0.000 0.443 101 C N -0.677 118.519 119.300 -0.174 0.000 2.440 101 C HA -0.072 4.509 4.460 0.201 0.000 0.278 101 C C 2.517 177.541 174.990 0.055 0.000 1.295 101 C CA 1.258 60.235 59.018 -0.067 0.000 1.738 101 C CB -1.651 25.959 27.740 -0.216 0.000 1.987 101 C HN 0.744 nan 8.230 nan 0.000 0.492 102 H N -0.526 118.542 119.070 -0.003 0.000 2.352 102 H HA -0.193 4.486 4.556 0.205 0.000 0.299 102 H C 2.297 177.615 175.328 -0.017 0.000 1.097 102 H CA 1.821 57.883 56.048 0.023 0.000 1.311 102 H CB -0.146 29.622 29.762 0.009 0.000 1.377 102 H HN 0.439 nan 8.280 nan 0.000 0.504 103 Q N 1.585 121.422 119.800 0.061 0.000 2.096 103 Q HA -0.145 4.316 4.340 0.201 0.000 0.204 103 Q C 1.781 177.713 176.000 -0.113 0.000 0.982 103 Q CA 1.709 57.500 55.803 -0.020 0.000 0.850 103 Q CB 0.121 28.832 28.738 -0.044 0.000 0.901 103 Q HN 0.324 nan 8.270 nan 0.000 0.422 104 K N -1.741 118.505 120.400 -0.257 0.000 2.098 104 K HA -0.027 4.413 4.320 0.201 0.000 0.203 104 K C 0.956 177.142 176.600 -0.689 0.000 1.051 104 K CA 1.271 57.184 56.287 -0.623 0.000 0.957 104 K CB 0.183 32.028 32.500 -1.091 0.000 0.738 104 K HN 0.299 nan 8.250 nan 0.000 0.447 105 Y N -0.667 119.713 120.300 0.133 0.000 2.563 105 Y HA 0.246 4.914 4.550 0.196 0.000 0.250 105 Y C 0.786 176.763 175.900 0.129 0.000 1.126 105 Y CA -0.873 57.309 58.100 0.136 0.000 1.231 105 Y CB 0.582 39.175 38.460 0.221 0.000 1.288 105 Y HN -0.133 nan 8.280 nan 0.000 0.537 106 R N 0.000 120.637 120.500 0.229 0.000 2.786 106 R HA 0.000 4.460 4.340 0.201 0.000 0.208 106 R CA 0.000 56.195 56.100 0.158 0.000 0.921 106 R CB 0.000 30.359 30.300 0.099 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535