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 3a1m_1_E DATA FIRST_RESID 17 DATA SEQUENCE EGNGTILVKG NVTIIVEGNA DITVKGDATT LVEGNQTNTV NGNLSWKVAG DATA SEQUENCE TVDWDVGGDW TEKMASMSSI SSGQYTIDGS RIDIG 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.599 176.600 -0.001 0.000 1.382 17 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 17 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 18 G N 1.321 110.120 108.800 -0.001 0.000 2.990 18 G HA2 -0.040 3.917 3.960 -0.005 0.000 0.206 18 G HA3 -0.040 3.917 3.960 -0.005 0.000 0.206 18 G C -0.000 174.899 174.900 -0.001 0.000 1.169 18 G CA 0.042 45.142 45.100 -0.001 0.000 0.819 18 G HN 0.284 nan 8.290 nan 0.000 0.517 19 N N 0.429 119.128 118.700 -0.001 0.000 2.483 19 N HA 0.326 5.064 4.740 -0.005 0.000 0.269 19 N C 0.515 176.024 175.510 -0.001 0.000 1.209 19 N CA 0.034 53.083 53.050 -0.001 0.000 0.969 19 N CB 1.374 39.860 38.487 -0.002 0.000 1.173 19 N HN 0.075 nan 8.380 nan 0.000 0.475 20 G N -0.520 108.280 108.800 -0.001 0.000 2.451 20 G HA2 0.238 4.195 3.960 -0.005 0.000 0.303 20 G HA3 0.238 4.195 3.960 -0.005 0.000 0.303 20 G C -0.160 174.739 174.900 -0.001 0.000 1.166 20 G CA -0.343 44.756 45.100 -0.001 0.000 0.884 20 G HN 0.341 nan 8.290 nan 0.000 0.514 21 T N 0.589 115.142 114.554 -0.001 0.000 2.933 21 T HA 0.034 4.381 4.350 -0.005 0.000 0.306 21 T C 0.552 175.251 174.700 -0.001 0.000 1.045 21 T CA 0.806 62.905 62.100 -0.001 0.000 1.143 21 T CB 0.146 69.013 68.868 -0.001 0.000 1.003 21 T HN 0.217 nan 8.240 nan 0.000 0.540 22 I N 3.888 124.457 120.570 -0.001 0.000 2.304 22 I HA 0.334 4.501 4.170 -0.005 0.000 0.291 22 I C -0.286 175.830 176.117 -0.001 0.000 1.018 22 I CA -0.528 60.772 61.300 -0.001 0.000 1.260 22 I CB 1.027 39.026 38.000 -0.002 0.000 1.390 22 I HN 0.337 nan 8.210 nan 0.000 0.475 23 L N 8.511 129.734 121.223 -0.001 0.000 2.333 23 L HA 0.562 4.899 4.340 -0.005 0.000 0.280 23 L C -0.755 176.114 176.870 -0.001 0.000 1.004 23 L CA -0.406 54.433 54.840 -0.001 0.000 0.820 23 L CB 1.687 43.746 42.059 -0.001 0.000 1.247 23 L HN 0.261 nan 8.230 nan 0.000 0.416 24 V N 5.318 125.232 119.914 -0.001 0.000 2.370 24 V HA 0.340 4.457 4.120 -0.005 0.000 0.279 24 V C 0.396 176.490 176.094 -0.000 0.000 1.029 24 V CA -0.626 61.674 62.300 -0.000 0.000 0.870 24 V CB 1.100 32.923 31.823 -0.000 0.000 0.984 24 V HN 0.653 nan 8.190 nan 0.000 0.451 25 K N 4.217 124.617 120.400 -0.000 0.000 2.758 25 K HA 0.550 4.867 4.320 -0.005 0.000 0.250 25 K C 0.626 177.226 176.600 -0.000 0.000 1.268 25 K CA 0.247 56.534 56.287 -0.000 0.000 1.228 25 K CB 0.261 32.760 32.500 -0.000 0.000 1.715 25 K HN 1.017 nan 8.250 nan 0.000 0.334 26 G N 0.209 109.009 108.800 0.000 0.000 2.403 26 G HA2 -0.127 3.830 3.960 -0.005 0.000 0.223 26 G HA3 -0.127 3.830 3.960 -0.005 0.000 0.223 26 G C -1.378 173.522 174.900 0.000 0.000 1.287 26 G CA -0.997 44.103 45.100 0.000 0.000 0.982 26 G HN 0.250 nan 8.290 nan 0.000 0.471 27 N N -0.712 117.988 118.700 0.000 0.000 2.424 27 N HA 0.536 5.274 4.740 -0.005 0.000 0.257 27 N C -0.652 174.858 175.510 0.000 0.000 1.250 27 N CA -0.043 53.007 53.050 0.000 0.000 0.946 27 N CB 1.861 40.349 38.487 0.000 0.000 1.175 27 N HN 0.768 nan 8.380 nan 0.000 0.477 28 V N 0.109 120.023 119.914 0.000 0.000 2.638 28 V HA 0.506 4.623 4.120 -0.005 0.000 0.306 28 V C -1.052 175.042 176.094 -0.000 0.000 1.052 28 V CA -0.320 61.980 62.300 -0.000 0.000 0.885 28 V CB 1.897 33.720 31.823 -0.000 0.000 0.999 28 V HN 0.699 nan 8.190 nan 0.000 0.424 29 T N 7.977 122.531 114.554 -0.001 0.000 2.841 29 T HA 0.661 5.008 4.350 -0.005 0.000 0.285 29 T C -0.663 174.036 174.700 -0.002 0.000 0.991 29 T CA -0.147 61.953 62.100 -0.001 0.000 0.966 29 T CB 1.071 69.938 68.868 -0.001 0.000 0.962 29 T HN 0.525 nan 8.240 nan 0.000 0.438 30 I N 3.684 124.252 120.570 -0.002 0.000 2.498 30 I HA 0.551 4.718 4.170 -0.005 0.000 0.290 30 I C -0.845 175.270 176.117 -0.003 0.000 1.032 30 I CA -0.954 60.345 61.300 -0.003 0.000 1.073 30 I CB 2.047 40.045 38.000 -0.003 0.000 1.251 30 I HN 0.469 nan 8.210 nan 0.000 0.426 31 I N 6.194 126.762 120.570 -0.004 0.000 2.466 31 I HA 0.413 4.580 4.170 -0.005 0.000 0.289 31 I C -0.817 175.296 176.117 -0.005 0.000 1.026 31 I CA -0.882 60.415 61.300 -0.004 0.000 1.078 31 I CB 2.355 40.352 38.000 -0.004 0.000 1.249 31 I HN 0.138 nan 8.210 nan 0.000 0.429 32 V N 6.260 126.170 119.914 -0.007 0.000 2.384 32 V HA 0.236 4.353 4.120 -0.005 0.000 0.287 32 V C 0.851 176.940 176.094 -0.008 0.000 1.020 32 V CA -0.439 61.856 62.300 -0.008 0.000 0.850 32 V CB 1.366 33.183 31.823 -0.010 0.000 0.987 32 V HN 0.776 nan 8.190 nan 0.000 0.436 33 E N 3.109 123.304 120.200 -0.007 0.000 2.216 33 E HA 0.026 4.373 4.350 -0.005 0.000 0.192 33 E C 1.307 177.903 176.600 -0.007 0.000 0.988 33 E CA 1.031 57.427 56.400 -0.006 0.000 0.834 33 E CB 0.491 30.187 29.700 -0.005 0.000 0.772 33 E HN 0.836 nan 8.360 nan 0.000 0.479 34 G N 1.013 109.808 108.800 -0.008 0.000 3.271 34 G HA2 0.144 4.101 3.960 -0.005 0.000 0.174 34 G HA3 0.144 4.101 3.960 -0.005 0.000 0.174 34 G C 0.050 174.943 174.900 -0.012 0.000 1.385 34 G CA -0.474 44.620 45.100 -0.010 0.000 0.979 34 G HN -0.034 nan 8.290 nan 0.000 0.610 35 N N 0.543 119.234 118.700 -0.014 0.000 2.508 35 N HA 0.572 5.309 4.740 -0.005 0.000 0.285 35 N C -0.520 174.979 175.510 -0.019 0.000 1.144 35 N CA -0.153 52.887 53.050 -0.018 0.000 0.978 35 N CB 1.760 40.236 38.487 -0.018 0.000 1.180 35 N HN 0.565 nan 8.380 nan 0.000 0.484 36 A N 0.595 123.400 122.820 -0.023 0.000 2.304 36 A HA 0.354 4.671 4.320 -0.005 0.000 0.314 36 A C -0.976 176.590 177.584 -0.030 0.000 1.187 36 A CA -0.603 51.420 52.037 -0.024 0.000 0.810 36 A CB 0.663 19.649 19.000 -0.024 0.000 1.183 36 A HN 0.531 nan 8.150 nan 0.000 0.487 37 D N 2.960 123.345 120.400 -0.026 0.000 2.505 37 D HA 0.548 5.186 4.640 -0.005 0.000 0.250 37 D C -1.145 175.140 176.300 -0.025 0.000 1.164 37 D CA -0.001 53.981 54.000 -0.029 0.000 0.870 37 D CB 0.917 41.703 40.800 -0.024 0.000 1.160 37 D HN 0.426 nan 8.370 nan 0.000 0.549 38 I N 2.384 122.936 120.570 -0.030 0.000 2.436 38 I HA 0.305 4.472 4.170 -0.005 0.000 0.289 38 I C -0.097 176.006 176.117 -0.024 0.000 1.010 38 I CA -0.448 60.837 61.300 -0.025 0.000 1.098 38 I CB 2.329 40.313 38.000 -0.026 0.000 1.266 38 I HN 0.123 nan 8.210 nan 0.000 0.434 39 T N 5.275 119.820 114.554 -0.016 0.000 2.861 39 T HA 0.542 4.889 4.350 -0.005 0.000 0.287 39 T C -0.633 174.062 174.700 -0.008 0.000 1.003 39 T CA -0.506 61.586 62.100 -0.013 0.000 0.977 39 T CB 2.182 71.044 68.868 -0.011 0.000 0.996 39 T HN 0.163 nan 8.240 nan 0.000 0.448 40 V N 4.142 124.053 119.914 -0.005 0.000 2.407 40 V HA 0.347 4.464 4.120 -0.005 0.000 0.291 40 V C 0.820 176.914 176.094 -0.000 0.000 1.018 40 V CA -0.712 61.587 62.300 -0.002 0.000 0.842 40 V CB 1.687 33.510 31.823 -0.000 0.000 0.996 40 V HN 0.834 nan 8.190 nan 0.000 0.426 41 K N 2.570 122.970 120.400 -0.001 0.000 2.305 41 K HA 0.163 4.480 4.320 -0.005 0.000 0.199 41 K C 1.393 177.993 176.600 0.001 0.000 1.047 41 K CA 0.867 57.154 56.287 0.000 0.000 0.976 41 K CB 0.433 32.932 32.500 -0.001 0.000 0.765 41 K HN 0.821 nan 8.250 nan 0.000 0.474 42 G N 0.874 109.675 108.800 0.001 0.000 3.137 42 G HA2 0.056 4.013 3.960 -0.005 0.000 0.163 42 G HA3 0.056 4.013 3.960 -0.005 0.000 0.163 42 G C -0.457 174.444 174.900 0.002 0.000 1.602 42 G CA -0.343 44.758 45.100 0.001 0.000 1.067 42 G HN -0.022 nan 8.290 nan 0.000 0.568 43 D N 0.323 120.723 120.400 0.000 0.000 2.217 43 D HA 0.579 5.216 4.640 -0.005 0.000 0.248 43 D C -0.241 176.059 176.300 0.001 0.000 1.008 43 D CA -0.004 53.996 54.000 0.000 0.000 0.914 43 D CB 1.873 42.671 40.800 -0.003 0.000 1.182 43 D HN 0.430 nan 8.370 nan 0.000 0.451 44 A N 0.926 123.747 122.820 0.002 0.000 2.318 44 A HA 0.625 4.942 4.320 -0.005 0.000 0.317 44 A C -0.468 177.115 177.584 -0.001 0.000 1.159 44 A CA -0.538 51.501 52.037 0.003 0.000 0.799 44 A CB 0.972 19.978 19.000 0.011 0.000 1.194 44 A HN 0.377 nan 8.150 nan 0.000 0.479 45 T N 2.247 116.800 114.554 -0.003 0.000 2.841 45 T HA 0.608 4.955 4.350 -0.005 0.000 0.285 45 T C -0.347 174.350 174.700 -0.005 0.000 0.991 45 T CA -0.240 61.855 62.100 -0.008 0.000 0.966 45 T CB 1.446 70.308 68.868 -0.010 0.000 0.962 45 T HN 0.584 nan 8.240 nan 0.000 0.438 46 T N 3.485 118.035 114.554 -0.007 0.000 2.856 46 T HA 0.699 5.046 4.350 -0.005 0.000 0.283 46 T C -1.093 173.603 174.700 -0.007 0.000 1.008 46 T CA -0.669 61.430 62.100 -0.002 0.000 0.997 46 T CB 1.433 70.304 68.868 0.005 0.000 0.992 46 T HN 0.432 nan 8.240 nan 0.000 0.454 47 L N 3.370 124.591 121.223 -0.003 0.000 2.410 47 L HA 0.824 5.162 4.340 -0.005 0.000 0.270 47 L C -1.607 175.263 176.870 0.000 0.000 0.983 47 L CA -0.610 54.228 54.840 -0.004 0.000 0.822 47 L CB 1.839 43.896 42.059 -0.004 0.000 1.285 47 L HN 0.463 nan 8.230 nan 0.000 0.409 48 V N 5.111 125.026 119.914 0.002 0.000 2.483 48 V HA 0.395 4.512 4.120 -0.005 0.000 0.297 48 V C 0.565 176.662 176.094 0.004 0.000 1.027 48 V CA -0.315 61.987 62.300 0.004 0.000 0.855 48 V CB 1.375 33.202 31.823 0.007 0.000 0.995 48 V HN 0.918 nan 8.190 nan 0.000 0.424 49 E N 2.779 122.981 120.200 0.003 0.000 2.170 49 E HA 0.084 4.431 4.350 -0.005 0.000 0.191 49 E C 1.463 178.065 176.600 0.004 0.000 0.981 49 E CA 0.915 57.317 56.400 0.003 0.000 0.830 49 E CB 0.333 30.034 29.700 0.002 0.000 0.775 49 E HN 0.869 nan 8.360 nan 0.000 0.470 50 G N 0.550 109.352 108.800 0.004 0.000 2.829 50 G HA2 0.102 4.059 3.960 -0.005 0.000 0.173 50 G HA3 0.102 4.059 3.960 -0.005 0.000 0.173 50 G C 0.009 174.912 174.900 0.004 0.000 1.476 50 G CA -0.523 44.579 45.100 0.003 0.000 1.072 50 G HN -0.002 nan 8.290 nan 0.000 0.577 51 N N 0.381 119.083 118.700 0.003 0.000 2.509 51 N HA 0.296 5.034 4.740 -0.005 0.000 0.287 51 N C -0.624 174.889 175.510 0.005 0.000 1.121 51 N CA -0.141 52.910 53.050 0.002 0.000 0.977 51 N CB 1.927 40.413 38.487 -0.001 0.000 1.167 51 N HN 0.511 nan 8.380 nan 0.000 0.476 52 Q N 0.464 120.268 119.800 0.007 0.000 2.333 52 Q HA 0.395 4.732 4.340 -0.005 0.000 0.268 52 Q C -1.345 174.662 176.000 0.011 0.000 1.007 52 Q CA -0.500 55.311 55.803 0.013 0.000 0.810 52 Q CB 0.937 29.688 28.738 0.022 0.000 1.264 52 Q HN 0.448 nan 8.270 nan 0.000 0.452 53 T N 4.023 118.585 114.554 0.012 0.000 2.812 53 T HA 0.499 4.847 4.350 -0.005 0.000 0.282 53 T C -0.966 173.746 174.700 0.021 0.000 0.990 53 T CA -0.794 61.313 62.100 0.011 0.000 0.960 53 T CB 0.687 69.558 68.868 0.004 0.000 0.948 53 T HN 0.500 nan 8.240 nan 0.000 0.438 54 N N 2.042 120.759 118.700 0.029 0.000 2.346 54 N HA 0.498 5.236 4.740 -0.005 0.000 0.289 54 N C -1.028 174.502 175.510 0.034 0.000 1.027 54 N CA -0.481 52.593 53.050 0.040 0.000 0.864 54 N CB 2.175 40.705 38.487 0.072 0.000 1.370 54 N HN 0.452 nan 8.380 nan 0.000 0.481 55 T N 0.699 115.268 114.554 0.025 0.000 2.824 55 T HA 0.527 4.874 4.350 -0.005 0.000 0.282 55 T C -0.310 174.400 174.700 0.018 0.000 0.993 55 T CA -0.494 61.618 62.100 0.020 0.000 0.967 55 T CB 1.630 70.505 68.868 0.012 0.000 0.960 55 T HN 0.051 nan 8.240 nan 0.000 0.441 56 V N 3.906 123.833 119.914 0.021 0.000 2.443 56 V HA 0.333 4.450 4.120 -0.005 0.000 0.293 56 V C 0.321 176.422 176.094 0.012 0.000 1.021 56 V CA -0.879 61.429 62.300 0.014 0.000 0.848 56 V CB 1.752 33.587 31.823 0.019 0.000 0.998 56 V HN 0.796 nan 8.190 nan 0.000 0.424 57 N N 2.900 121.604 118.700 0.006 0.000 2.422 57 N HA 0.075 4.813 4.740 -0.005 0.000 0.181 57 N C 1.032 176.546 175.510 0.006 0.000 1.080 57 N CA 0.836 53.890 53.050 0.007 0.000 0.893 57 N CB 0.940 39.430 38.487 0.004 0.000 0.973 57 N HN 0.786 nan 8.380 nan 0.000 0.456 58 G N 0.194 108.996 108.800 0.004 0.000 3.365 58 G HA2 0.197 4.154 3.960 -0.005 0.000 0.185 58 G HA3 0.197 4.154 3.960 -0.005 0.000 0.185 58 G C -0.044 174.861 174.900 0.010 0.000 1.565 58 G CA -0.226 44.876 45.100 0.004 0.000 0.984 58 G HN 0.061 nan 8.290 nan 0.000 0.604 59 N N -0.391 118.312 118.700 0.006 0.000 2.417 59 N HA 0.515 5.252 4.740 -0.005 0.000 0.300 59 N C -1.396 174.118 175.510 0.007 0.000 1.102 59 N CA -0.429 52.630 53.050 0.015 0.000 0.886 59 N CB 2.412 40.908 38.487 0.015 0.000 1.203 59 N HN 0.271 nan 8.380 nan 0.000 0.496 60 L N 0.446 121.687 121.223 0.031 0.000 2.322 60 L HA 0.572 4.909 4.340 -0.005 0.000 0.281 60 L C -0.383 176.512 176.870 0.041 0.000 1.014 60 L CA -0.146 54.705 54.840 0.019 0.000 0.815 60 L CB 1.546 43.663 42.059 0.096 0.000 1.247 60 L HN 0.487 nan 8.230 nan 0.000 0.421 61 S N 4.178 119.843 115.700 -0.057 0.000 2.614 61 S HA 0.686 5.153 4.470 -0.005 0.000 0.288 61 S C -1.925 172.606 174.600 -0.116 0.000 1.137 61 S CA -0.414 57.784 58.200 -0.004 0.000 0.992 61 S CB 0.533 63.724 63.200 -0.015 0.000 1.026 61 S HN 0.547 nan 8.310 nan 0.000 0.486 62 W N 3.187 124.521 121.300 0.055 0.000 2.656 62 W HA 0.593 5.250 4.660 -0.004 0.000 0.327 62 W C -0.184 176.363 176.519 0.047 0.000 1.041 62 W CA -0.644 56.734 57.345 0.055 0.000 1.229 62 W CB 1.596 31.105 29.460 0.082 0.000 1.397 62 W HN 0.587 nan 8.180 nan 0.000 0.479 63 K N 2.729 123.282 120.400 0.255 0.000 2.545 63 K HA 0.688 5.005 4.320 -0.005 0.000 0.252 63 K C -1.909 174.790 176.600 0.165 0.000 0.948 63 K CA -0.524 55.863 56.287 0.166 0.000 0.827 63 K CB 1.443 33.998 32.500 0.091 0.000 1.128 63 K HN 0.351 nan 8.250 nan 0.000 0.429 64 V N 3.991 123.990 119.914 0.141 0.000 2.482 64 V HA 0.339 4.456 4.120 -0.005 0.000 0.295 64 V C 0.638 176.774 176.094 0.070 0.000 1.026 64 V CA -0.496 61.872 62.300 0.114 0.000 0.856 64 V CB 1.323 33.208 31.823 0.103 0.000 1.001 64 V HN 0.998 nan 8.190 nan 0.000 0.424 65 A N 3.694 126.546 122.820 0.053 0.000 1.968 65 A HA 0.331 4.648 4.320 -0.005 0.000 0.217 65 A C 1.484 179.084 177.584 0.027 0.000 1.169 65 A CA 1.469 53.529 52.037 0.037 0.000 0.638 65 A CB -0.235 18.783 19.000 0.030 0.000 0.812 65 A HN 0.948 nan 8.150 nan 0.000 0.446 66 G N -1.088 107.725 108.800 0.022 0.000 3.075 66 G HA2 0.438 4.395 3.960 -0.005 0.000 0.156 66 G HA3 0.438 4.395 3.960 -0.005 0.000 0.156 66 G C 0.316 175.219 174.900 0.005 0.000 1.403 66 G CA 0.517 45.623 45.100 0.010 0.000 1.033 66 G HN 0.538 nan 8.290 nan 0.000 0.589 67 T N -2.500 112.049 114.554 -0.008 0.000 2.927 67 T HA 0.609 4.956 4.350 -0.005 0.000 0.281 67 T C -0.634 174.046 174.700 -0.032 0.000 0.998 67 T CA -0.619 61.472 62.100 -0.016 0.000 1.019 67 T CB 1.833 70.687 68.868 -0.022 0.000 1.061 67 T HN 0.337 nan 8.240 nan 0.000 0.518 68 V N 1.442 121.337 119.914 -0.033 0.000 2.540 68 V HA 0.588 4.705 4.120 -0.005 0.000 0.302 68 V C -0.866 175.202 176.094 -0.043 0.000 1.035 68 V CA -0.650 61.610 62.300 -0.067 0.000 0.873 68 V CB 1.612 33.425 31.823 -0.016 0.000 0.992 68 V HN 1.116 nan 8.190 nan 0.000 0.428 69 D N 3.066 123.392 120.400 -0.124 0.000 2.780 69 D HA 0.604 5.241 4.640 -0.005 0.000 0.242 69 D C -1.669 174.564 176.300 -0.113 0.000 1.135 69 D CA -0.212 53.758 54.000 -0.050 0.000 0.859 69 D CB 1.578 42.346 40.800 -0.054 0.000 1.530 69 D HN 0.382 nan 8.370 nan 0.000 0.493 70 W N 2.224 123.519 121.300 -0.009 0.000 2.683 70 W HA 0.354 5.011 4.660 -0.005 0.000 0.329 70 W C -0.888 175.658 176.519 0.046 0.000 1.037 70 W CA -0.795 56.580 57.345 0.050 0.000 1.232 70 W CB 1.856 31.415 29.460 0.166 0.000 1.390 70 W HN 0.198 nan 8.180 nan 0.000 0.465 71 D N 2.709 123.261 120.400 0.254 0.000 2.462 71 D HA 0.487 5.124 4.640 -0.005 0.000 0.245 71 D C -1.631 174.784 176.300 0.192 0.000 1.122 71 D CA -0.368 53.734 54.000 0.171 0.000 0.864 71 D CB 1.438 42.291 40.800 0.088 0.000 1.098 71 D HN 0.080 nan 8.370 nan 0.000 0.541 72 V N 4.095 124.130 119.914 0.203 0.000 2.378 72 V HA 0.491 4.608 4.120 -0.005 0.000 0.288 72 V C 1.503 177.671 176.094 0.123 0.000 1.016 72 V CA -0.445 61.972 62.300 0.196 0.000 0.840 72 V CB 1.586 33.580 31.823 0.285 0.000 0.994 72 V HN 0.708 nan 8.190 nan 0.000 0.431 73 G N 3.344 112.197 108.800 0.088 0.000 2.422 73 G HA2 0.151 4.108 3.960 -0.005 0.000 0.218 73 G HA3 0.151 4.108 3.960 -0.005 0.000 0.218 73 G C 0.760 175.695 174.900 0.058 0.000 1.140 73 G CA 0.824 45.961 45.100 0.062 0.000 0.775 73 G HN 0.857 nan 8.290 nan 0.000 0.545 74 G N -0.622 108.214 108.800 0.060 0.000 2.857 74 G HA2 0.467 4.424 3.960 -0.005 0.000 0.217 74 G HA3 0.467 4.424 3.960 -0.005 0.000 0.217 74 G C -1.144 173.797 174.900 0.069 0.000 1.357 74 G CA -0.415 44.714 45.100 0.049 0.000 1.033 74 G HN 0.047 nan 8.290 nan 0.000 0.571 75 D N -0.779 119.654 120.400 0.055 0.000 2.362 75 D HA 0.222 4.859 4.640 -0.005 0.000 0.242 75 D C -0.683 175.687 176.300 0.118 0.000 1.132 75 D CA 0.137 54.185 54.000 0.079 0.000 0.907 75 D CB 1.032 41.862 40.800 0.050 0.000 1.195 75 D HN 0.243 nan 8.370 nan 0.000 0.429 76 W N 2.357 123.624 121.300 -0.056 0.000 2.532 76 W HA 0.372 5.033 4.660 0.001 0.000 0.321 76 W C -1.041 175.431 176.519 -0.079 0.000 1.037 76 W CA -0.708 56.582 57.345 -0.092 0.000 1.220 76 W CB 1.148 30.524 29.460 -0.140 0.000 1.361 76 W HN 0.293 nan 8.180 nan 0.000 0.468 77 T N 2.162 116.775 114.554 0.098 0.000 2.893 77 T HA 0.705 5.052 4.350 -0.005 0.000 0.293 77 T C -0.857 173.886 174.700 0.072 0.000 1.027 77 T CA -0.735 61.433 62.100 0.113 0.000 0.988 77 T CB 2.607 71.485 68.868 0.016 0.000 1.043 77 T HN 0.520 nan 8.240 nan 0.000 0.461 78 E N 1.173 121.450 120.200 0.127 0.000 2.375 78 E HA 0.596 4.943 4.350 -0.005 0.000 0.280 78 E C -1.776 174.867 176.600 0.071 0.000 0.972 78 E CA -1.226 55.236 56.400 0.104 0.000 0.782 78 E CB 1.976 31.819 29.700 0.238 0.000 1.229 78 E HN 0.610 nan 8.360 nan 0.000 0.439 79 K N 2.614 123.042 120.400 0.047 0.000 2.469 79 K HA 0.620 4.937 4.320 -0.005 0.000 0.254 79 K C -0.565 176.057 176.600 0.037 0.000 0.939 79 K CA -0.889 55.419 56.287 0.036 0.000 0.812 79 K CB 2.060 34.574 32.500 0.023 0.000 1.301 79 K HN 0.683 nan 8.250 nan 0.000 0.433 80 M N -0.800 118.819 119.600 0.033 0.000 2.949 80 M HA 0.466 4.943 4.480 -0.005 0.000 0.270 80 M C -0.892 175.424 176.300 0.026 0.000 1.221 80 M CA -0.613 54.708 55.300 0.034 0.000 0.818 80 M CB 0.939 33.565 32.600 0.044 0.000 1.635 80 M HN 0.553 nan 8.290 nan 0.000 0.492 81 A N 0.881 123.716 122.820 0.025 0.000 2.021 81 A HA 0.417 4.734 4.320 -0.005 0.000 0.216 81 A C 0.827 178.422 177.584 0.018 0.000 1.163 81 A CA 1.531 53.580 52.037 0.019 0.000 0.676 81 A CB -0.326 18.686 19.000 0.019 0.000 0.818 81 A HN 1.358 nan 8.150 nan 0.000 0.453 82 S N -2.713 113.000 115.700 0.021 0.000 2.595 82 S HA 0.613 5.080 4.470 -0.005 0.000 0.270 82 S C -1.020 173.593 174.600 0.022 0.000 1.145 82 S CA -0.560 57.651 58.200 0.017 0.000 0.825 82 S CB 0.987 64.195 63.200 0.014 0.000 1.107 82 S HN 0.640 nan 8.310 nan 0.000 0.461 83 M N 1.942 121.552 119.600 0.017 0.000 2.395 83 M HA 0.783 5.260 4.480 -0.005 0.000 0.307 83 M C -1.154 175.155 176.300 0.015 0.000 1.091 83 M CA -0.226 55.087 55.300 0.021 0.000 0.919 83 M CB 2.091 34.701 32.600 0.016 0.000 1.662 83 M HN 0.934 nan 8.290 nan 0.000 0.440 84 S N 2.970 118.685 115.700 0.025 0.000 2.707 84 S HA 0.764 5.231 4.470 -0.005 0.000 0.303 84 S C -1.635 172.989 174.600 0.041 0.000 1.132 84 S CA -0.446 57.767 58.200 0.021 0.000 1.046 84 S CB 0.897 64.110 63.200 0.022 0.000 1.004 84 S HN 0.830 nan 8.310 nan 0.000 0.483 85 S N 6.035 121.762 115.700 0.045 0.000 2.756 85 S HA 0.650 5.117 4.470 -0.005 0.000 0.303 85 S C -1.022 173.661 174.600 0.139 0.000 1.135 85 S CA -0.651 57.618 58.200 0.116 0.000 1.066 85 S CB 0.073 63.380 63.200 0.178 0.000 1.008 85 S HN 0.722 nan 8.310 nan 0.000 0.482 86 I N 4.539 125.191 120.570 0.137 0.000 2.439 86 I HA 0.339 4.507 4.170 -0.005 0.000 0.285 86 I C 0.029 176.231 176.117 0.143 0.000 1.021 86 I CA -0.703 60.666 61.300 0.115 0.000 1.091 86 I CB 2.181 40.216 38.000 0.059 0.000 1.242 86 I HN 0.641 nan 8.210 nan 0.000 0.439 87 S N 2.619 118.438 115.700 0.199 0.000 2.541 87 S HA 0.271 4.738 4.470 -0.005 0.000 0.283 87 S C 0.961 175.613 174.600 0.086 0.000 1.196 87 S CA -0.590 57.688 58.200 0.129 0.000 1.062 87 S CB 1.743 65.026 63.200 0.140 0.000 1.009 87 S HN 0.710 nan 8.310 nan 0.000 0.502 88 S N 2.247 117.979 115.700 0.054 0.000 2.453 88 S HA 0.207 4.674 4.470 -0.005 0.000 0.231 88 S C 1.038 175.661 174.600 0.038 0.000 1.005 88 S CA 0.206 58.430 58.200 0.040 0.000 0.949 88 S CB -0.548 62.670 63.200 0.029 0.000 0.774 88 S HN 1.022 nan 8.310 nan 0.000 0.510 89 G N 0.297 109.122 108.800 0.041 0.000 3.135 89 G HA2 0.539 4.496 3.960 -0.005 0.000 0.159 89 G HA3 0.539 4.496 3.960 -0.005 0.000 0.159 89 G C -0.936 173.995 174.900 0.052 0.000 1.244 89 G CA -0.911 44.209 45.100 0.034 0.000 0.965 89 G HN 0.322 nan 8.290 nan 0.000 0.599 90 Q N -0.860 118.962 119.800 0.037 0.000 2.354 90 Q HA 0.391 4.728 4.340 -0.005 0.000 0.244 90 Q C -1.632 174.416 176.000 0.079 0.000 0.969 90 Q CA 0.104 55.940 55.803 0.055 0.000 0.885 90 Q CB 1.480 30.233 28.738 0.026 0.000 1.241 90 Q HN 0.481 nan 8.270 nan 0.000 0.461 91 Y N 0.768 121.056 120.300 -0.020 0.000 2.329 91 Y HA 0.313 4.859 4.550 -0.006 0.000 0.328 91 Y C -1.084 174.798 175.900 -0.031 0.000 0.992 91 Y CA -0.452 57.632 58.100 -0.028 0.000 1.151 91 Y CB 1.595 40.038 38.460 -0.028 0.000 1.150 91 Y HN 0.482 nan 8.280 nan 0.000 0.450 92 T N 7.052 121.638 114.554 0.054 0.000 2.824 92 T HA 0.603 4.950 4.350 -0.005 0.000 0.282 92 T C -0.829 173.888 174.700 0.028 0.000 0.993 92 T CA -0.485 61.648 62.100 0.055 0.000 0.967 92 T CB 1.094 69.956 68.868 -0.010 0.000 0.960 92 T HN 0.460 nan 8.240 nan 0.000 0.441 93 I N 2.429 123.036 120.570 0.062 0.000 2.545 93 I HA 0.548 4.715 4.170 -0.005 0.000 0.292 93 I C -0.990 175.128 176.117 0.002 0.000 1.040 93 I CA -0.683 60.631 61.300 0.023 0.000 1.068 93 I CB 2.230 40.267 38.000 0.062 0.000 1.251 93 I HN 0.491 nan 8.210 nan 0.000 0.424 94 D N 2.951 123.339 120.400 -0.020 0.000 2.661 94 D HA 0.790 5.427 4.640 -0.005 0.000 0.228 94 D C -0.880 175.406 176.300 -0.022 0.000 1.210 94 D CA -0.096 53.894 54.000 -0.016 0.000 0.826 94 D CB 2.778 43.569 40.800 -0.015 0.000 1.542 94 D HN 0.735 nan 8.370 nan 0.000 0.447 95 G N -0.694 108.097 108.800 -0.015 0.000 2.608 95 G HA2 0.375 4.332 3.960 -0.005 0.000 0.291 95 G HA3 0.375 4.332 3.960 -0.005 0.000 0.291 95 G C 0.513 175.408 174.900 -0.008 0.000 1.425 95 G CA 0.092 45.183 45.100 -0.014 0.000 0.787 95 G HN 0.347 nan 8.290 nan 0.000 0.484 96 S N -0.959 114.738 115.700 -0.005 0.000 2.406 96 S HA 0.115 4.582 4.470 -0.005 0.000 0.228 96 S C 0.883 175.482 174.600 -0.003 0.000 1.020 96 S CA 0.549 58.748 58.200 -0.003 0.000 0.965 96 S CB -0.080 63.120 63.200 -0.001 0.000 0.798 96 S HN 0.626 nan 8.310 nan 0.000 0.488 97 R N -0.028 120.470 120.500 -0.004 0.000 2.574 97 R HA 0.672 5.009 4.340 -0.005 0.000 0.288 97 R C -1.701 174.595 176.300 -0.006 0.000 1.004 97 R CA -0.496 55.602 56.100 -0.004 0.000 0.895 97 R CB 1.632 31.930 30.300 -0.002 0.000 1.191 97 R HN 0.158 nan 8.270 nan 0.000 0.444 98 I N 2.278 122.844 120.570 -0.007 0.000 2.382 98 I HA 0.265 4.432 4.170 -0.005 0.000 0.286 98 I C -0.910 175.202 176.117 -0.008 0.000 1.002 98 I CA -0.679 60.615 61.300 -0.009 0.000 1.135 98 I CB 1.824 39.819 38.000 -0.009 0.000 1.288 98 I HN 0.454 nan 8.210 nan 0.000 0.448 99 D N 7.608 128.003 120.400 -0.009 0.000 2.344 99 D HA 0.568 5.205 4.640 -0.005 0.000 0.239 99 D C -0.482 175.812 176.300 -0.011 0.000 1.064 99 D CA 0.002 53.997 54.000 -0.008 0.000 0.829 99 D CB 2.002 42.799 40.800 -0.006 0.000 1.129 99 D HN 0.264 nan 8.370 nan 0.000 0.506 100 I N 2.208 122.771 120.570 -0.013 0.000 2.439 100 I HA 0.507 4.674 4.170 -0.005 0.000 0.283 100 I C 0.824 176.932 176.117 -0.015 0.000 1.023 100 I CA -0.495 60.795 61.300 -0.016 0.000 1.100 100 I CB 1.385 39.373 38.000 -0.022 0.000 1.238 100 I HN 0.513 nan 8.210 nan 0.000 0.445 101 G N 0.000 108.792 108.800 -0.013 0.000 5.446 101 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 101 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 101 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925