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 1xho_1_B DATA FIRST_RESID 2 DATA SEQUENCE VWAIRGATTV SDNTADEIVA ETQKLLKEXA EKNGLEEDDI ISIIFTVTKD DATA SEQUENCE LDAAFPAIAA RNXGWTSTAL XCXNEIDVPG SLEKCIRVXX HVNTDKDKKD DATA SEQUENCE IKHVYLNGAK VL 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.623 176.094 -0.786 0.000 1.182 2 V CA 0.000 62.005 62.300 -0.492 0.000 1.235 2 V CB 0.000 31.632 31.823 -0.319 0.000 1.184 3 W N 2.181 123.478 121.300 -0.003 0.000 3.021 3 W HA 0.892 5.552 4.660 0.001 0.000 0.337 3 W C 0.051 176.495 176.519 -0.124 0.000 1.171 3 W CA -0.832 56.491 57.345 -0.036 0.000 1.060 3 W CB 1.974 31.410 29.460 -0.039 0.000 1.472 3 W HN 0.651 nan 8.180 nan 0.000 0.594 4 A N 1.378 124.273 122.820 0.125 0.000 2.371 4 A HA 0.854 5.174 4.320 0.001 0.000 0.311 4 A C -1.321 176.250 177.584 -0.021 0.000 1.068 4 A CA -0.698 51.218 52.037 -0.202 0.000 0.744 4 A CB 0.702 19.409 19.000 -0.488 0.000 1.239 4 A HN 0.546 nan 8.150 nan 0.000 0.435 5 I N 2.128 122.659 120.570 -0.064 0.000 2.474 5 I HA 0.472 4.642 4.170 0.001 0.000 0.294 5 I C -0.110 176.039 176.117 0.054 0.000 1.005 5 I CA -0.907 60.377 61.300 -0.025 0.000 1.113 5 I CB 1.691 39.629 38.000 -0.104 0.000 1.289 5 I HN 0.511 nan 8.210 nan 0.000 0.436 6 R N 3.411 124.070 120.500 0.265 0.000 2.407 6 R HA 0.691 5.032 4.340 0.001 0.000 0.303 6 R C -0.231 176.007 176.300 -0.103 0.000 0.981 6 R CA -0.629 55.513 56.100 0.070 0.000 0.905 6 R CB 1.913 32.242 30.300 0.048 0.000 1.099 6 R HN 0.901 nan 8.270 nan 0.000 0.459 7 G N -0.017 108.673 108.800 -0.184 0.000 2.519 7 G HA2 0.748 4.708 3.960 0.001 0.000 0.307 7 G HA3 0.748 4.708 3.960 0.001 0.000 0.307 7 G C -1.514 173.214 174.900 -0.287 0.000 1.266 7 G CA -0.374 44.567 45.100 -0.265 0.000 0.970 7 G HN 0.633 nan 8.290 nan 0.000 0.481 8 A N 0.258 122.878 122.820 -0.334 0.000 2.574 8 A HA 0.917 5.238 4.320 0.001 0.000 0.297 8 A C -0.555 177.011 177.584 -0.031 0.000 1.062 8 A CA -0.290 51.673 52.037 -0.123 0.000 0.686 8 A CB 2.000 20.988 19.000 -0.020 0.000 1.285 8 A HN 1.326 nan 8.150 nan 0.000 0.403 9 T N -0.325 114.244 114.554 0.024 0.000 2.731 9 T HA 0.825 5.176 4.350 0.001 0.000 0.300 9 T C -0.677 174.049 174.700 0.044 0.000 1.283 9 T CA 0.422 62.546 62.100 0.040 0.000 1.005 9 T CB 1.632 70.516 68.868 0.027 0.000 1.420 9 T HN 1.785 nan 8.240 nan 0.000 0.503 10 T N -0.824 113.753 114.554 0.038 0.000 2.916 10 T HA 0.810 5.161 4.350 0.001 0.000 0.292 10 T C -0.217 174.495 174.700 0.021 0.000 1.064 10 T CA -0.557 61.562 62.100 0.030 0.000 1.011 10 T CB 1.126 70.013 68.868 0.031 0.000 1.152 10 T HN 0.981 nan 8.240 nan 0.000 0.510 11 V N -1.020 118.903 119.914 0.016 0.000 2.919 11 V HA 0.673 4.793 4.120 0.001 0.000 0.316 11 V C 0.840 176.939 176.094 0.009 0.000 1.077 11 V CA -0.704 61.602 62.300 0.010 0.000 0.977 11 V CB 1.452 33.278 31.823 0.005 0.000 1.039 11 V HN 0.950 nan 8.190 nan 0.000 0.441 12 S N 0.594 116.298 115.700 0.007 0.000 2.425 12 S HA 0.125 4.595 4.470 0.001 0.000 0.225 12 S C 0.257 174.860 174.600 0.004 0.000 1.024 12 S CA 0.810 59.013 58.200 0.006 0.000 0.951 12 S CB -0.240 62.962 63.200 0.005 0.000 0.796 12 S HN 0.935 nan 8.310 nan 0.000 0.498 13 D N 0.727 121.128 120.400 0.003 0.000 2.645 13 D HA 0.180 4.820 4.640 0.001 0.000 0.228 13 D C -1.040 175.260 176.300 0.000 0.000 1.148 13 D CA -0.522 53.479 54.000 0.001 0.000 0.860 13 D CB 0.984 41.784 40.800 0.001 0.000 1.548 13 D HN -0.073 nan 8.370 nan 0.000 0.460 14 N N 1.036 119.736 118.700 -0.000 0.000 3.178 14 N HA 0.045 4.786 4.740 0.001 0.000 0.300 14 N C -1.054 174.455 175.510 -0.001 0.000 1.242 14 N CA -0.029 53.020 53.050 -0.001 0.000 1.192 14 N CB -0.346 38.141 38.487 -0.001 0.000 1.463 14 N HN 0.311 nan 8.380 nan 0.000 0.539 15 T N -2.665 111.888 114.554 -0.002 0.000 2.908 15 T HA 0.661 5.012 4.350 0.001 0.000 0.290 15 T C 1.265 175.964 174.700 -0.003 0.000 1.034 15 T CA -0.525 61.574 62.100 -0.002 0.000 1.010 15 T CB 1.641 70.508 68.868 -0.002 0.000 1.068 15 T HN 0.097 nan 8.240 nan 0.000 0.481 16 A N 1.623 124.443 122.820 -0.001 0.000 1.865 16 A HA -0.107 4.214 4.320 0.001 0.000 0.217 16 A C 1.868 179.447 177.584 -0.009 0.000 1.191 16 A CA 1.987 54.023 52.037 -0.001 0.000 0.623 16 A CB -1.134 17.867 19.000 0.003 0.000 0.826 16 A HN 0.879 nan 8.150 nan 0.000 0.444 17 D N -0.980 119.414 120.400 -0.010 0.000 2.178 17 D HA -0.112 4.529 4.640 0.001 0.000 0.201 17 D C 1.899 178.190 176.300 -0.015 0.000 0.980 17 D CA 1.475 55.467 54.000 -0.014 0.000 0.842 17 D CB -0.216 40.577 40.800 -0.012 0.000 0.948 17 D HN 0.730 nan 8.370 nan 0.000 0.472 18 E N -0.223 119.970 120.200 -0.011 0.000 2.076 18 E HA -0.037 4.314 4.350 0.001 0.000 0.190 18 E C 2.172 178.765 176.600 -0.012 0.000 0.979 18 E CA 0.241 56.635 56.400 -0.010 0.000 0.807 18 E CB 0.061 29.758 29.700 -0.005 0.000 0.761 18 E HN 0.185 nan 8.360 nan 0.000 0.454 19 I N 0.315 120.877 120.570 -0.013 0.000 2.127 19 I HA -0.296 3.875 4.170 0.001 0.000 0.241 19 I C 2.272 178.371 176.117 -0.031 0.000 1.075 19 I CA 0.909 62.198 61.300 -0.019 0.000 1.334 19 I CB -0.190 37.797 38.000 -0.021 0.000 1.040 19 I HN 0.073 nan 8.210 nan 0.000 0.405 20 V N 0.860 120.753 119.914 -0.036 0.000 2.307 20 V HA -0.279 3.842 4.120 0.001 0.000 0.245 20 V C 2.672 178.738 176.094 -0.047 0.000 1.045 20 V CA 1.991 64.260 62.300 -0.052 0.000 1.024 20 V CB -1.043 30.751 31.823 -0.048 0.000 0.651 20 V HN 0.500 nan 8.190 nan 0.000 0.449 21 A N -0.340 122.459 122.820 -0.034 0.000 1.902 21 A HA -0.193 4.127 4.320 0.001 0.000 0.217 21 A C 2.180 179.750 177.584 -0.024 0.000 1.181 21 A CA 1.664 53.683 52.037 -0.031 0.000 0.623 21 A CB -0.422 18.564 19.000 -0.023 0.000 0.818 21 A HN 0.516 nan 8.150 nan 0.000 0.443 22 E N -0.270 119.921 120.200 -0.015 0.000 2.106 22 E HA -0.097 4.253 4.350 0.001 0.000 0.192 22 E C 2.125 178.727 176.600 0.004 0.000 0.984 22 E CA 1.582 57.980 56.400 -0.003 0.000 0.806 22 E CB -0.896 28.806 29.700 0.004 0.000 0.750 22 E HN 0.614 nan 8.360 nan 0.000 0.458 23 T N 1.369 115.924 114.554 0.002 0.000 2.708 23 T HA -0.189 4.161 4.350 0.001 0.000 0.266 23 T C 1.976 176.687 174.700 0.018 0.000 1.037 23 T CA 1.546 63.665 62.100 0.030 0.000 1.146 23 T CB -0.170 68.696 68.868 -0.003 0.000 0.865 23 T HN 0.189 nan 8.240 nan 0.000 0.435 24 Q N 0.785 120.564 119.800 -0.034 0.000 2.084 24 Q HA -0.116 4.224 4.340 0.001 0.000 0.202 24 Q C 2.215 178.174 176.000 -0.069 0.000 0.978 24 Q CA 1.363 57.118 55.803 -0.080 0.000 0.844 24 Q CB -0.016 28.662 28.738 -0.100 0.000 0.898 24 Q HN 0.433 nan 8.270 nan 0.000 0.426 25 K N -0.089 120.288 120.400 -0.038 0.000 2.097 25 K HA -0.176 4.144 4.320 0.001 0.000 0.206 25 K C 2.072 178.666 176.600 -0.009 0.000 1.049 25 K CA 1.095 57.368 56.287 -0.024 0.000 0.933 25 K CB -0.174 32.318 32.500 -0.013 0.000 0.717 25 K HN 0.188 nan 8.250 nan 0.000 0.442 26 L N 1.453 122.678 121.223 0.004 0.000 2.027 26 L HA -0.110 4.231 4.340 0.001 0.000 0.206 26 L C 1.921 178.808 176.870 0.027 0.000 1.074 26 L CA 1.448 56.297 54.840 0.015 0.000 0.745 26 L CB -0.377 41.697 42.059 0.026 0.000 0.898 26 L HN 0.098 nan 8.230 nan 0.000 0.433 27 L N -0.658 120.589 121.223 0.040 0.000 2.042 27 L HA -0.247 4.094 4.340 0.001 0.000 0.210 27 L C 2.591 179.483 176.870 0.036 0.000 1.076 27 L CA 1.523 56.400 54.840 0.062 0.000 0.749 27 L CB -0.589 41.477 42.059 0.011 0.000 0.893 27 L HN 0.264 nan 8.230 nan 0.000 0.432 28 K N -0.069 120.311 120.400 -0.034 0.000 2.057 28 K HA -0.148 4.172 4.320 0.001 0.000 0.206 28 K C 1.104 177.723 176.600 0.032 0.000 1.050 28 K CA 0.652 56.928 56.287 -0.018 0.000 0.935 28 K CB -0.052 32.416 32.500 -0.053 0.000 0.715 28 K HN 0.253 nan 8.250 nan 0.000 0.439 32 E N 1.014 121.261 120.200 0.078 0.000 2.031 32 E HA -0.154 4.196 4.350 0.001 0.000 0.193 32 E C 1.623 178.242 176.600 0.032 0.000 0.994 32 E CA 1.521 57.952 56.400 0.052 0.000 0.800 32 E CB -0.171 29.554 29.700 0.042 0.000 0.752 32 E HN 0.561 nan 8.360 nan 0.000 0.447 33 K N 0.376 120.790 120.400 0.023 0.000 2.209 33 K HA -0.062 4.259 4.320 0.001 0.000 0.204 33 K C 1.311 177.909 176.600 -0.003 0.000 1.048 33 K CA 0.811 57.103 56.287 0.008 0.000 0.940 33 K CB 0.062 32.563 32.500 0.002 0.000 0.729 33 K HN 0.085 nan 8.250 nan 0.000 0.451 34 N N -0.462 118.238 118.700 -0.001 0.000 2.205 34 N HA 0.029 4.769 4.740 0.001 0.000 0.201 34 N C 0.196 175.709 175.510 0.005 0.000 1.128 34 N CA 0.602 53.645 53.050 -0.010 0.000 0.867 34 N CB 1.523 39.994 38.487 -0.027 0.000 0.996 34 N HN 0.235 nan 8.380 nan 0.000 0.503 35 G N 1.717 110.527 108.800 0.017 0.000 2.272 35 G HA2 -0.254 3.706 3.960 0.001 0.000 0.280 35 G HA3 -0.254 3.706 3.960 0.001 0.000 0.280 35 G C -0.239 174.672 174.900 0.019 0.000 1.067 35 G CA 0.131 45.243 45.100 0.020 0.000 0.902 35 G HN 0.218 nan 8.290 nan 0.000 0.500 36 L N -0.770 120.471 121.223 0.029 0.000 2.334 36 L HA 0.763 5.103 4.340 0.001 0.000 0.272 36 L C 0.531 177.413 176.870 0.020 0.000 1.020 36 L CA -0.932 53.913 54.840 0.008 0.000 0.812 36 L CB 1.554 43.611 42.059 -0.002 0.000 1.264 36 L HN 0.287 nan 8.230 nan 0.000 0.439 37 E N 0.200 120.373 120.200 -0.045 0.000 2.359 37 E HA 0.157 4.507 4.350 0.001 0.000 0.266 37 E C -0.011 176.415 176.600 -0.290 0.000 0.920 37 E CA -0.731 55.629 56.400 -0.068 0.000 0.788 37 E CB 2.215 31.899 29.700 -0.026 0.000 1.279 37 E HN 0.561 nan 8.360 nan 0.000 0.438 38 E N 1.096 121.009 120.200 -0.478 0.000 2.114 38 E HA -0.272 4.079 4.350 0.001 0.000 0.199 38 E C 0.737 177.072 176.600 -0.442 0.000 1.008 38 E CA 2.095 57.989 56.400 -0.843 0.000 0.810 38 E CB 0.031 29.221 29.700 -0.851 0.000 0.739 38 E HN 0.525 nan 8.360 nan 0.000 0.456 39 D N -0.547 119.703 120.400 -0.250 0.000 2.336 39 D HA -0.090 4.551 4.640 0.001 0.000 0.229 39 D C 0.701 176.920 176.300 -0.135 0.000 1.061 39 D CA 0.322 54.225 54.000 -0.161 0.000 0.875 39 D CB 0.043 40.783 40.800 -0.100 0.000 0.904 39 D HN 0.118 nan 8.370 nan 0.000 0.525 40 D N 0.167 120.473 120.400 -0.157 0.000 2.333 40 D HA 0.089 4.730 4.640 0.001 0.000 0.208 40 D C 0.616 176.841 176.300 -0.125 0.000 0.984 40 D CA 0.140 54.070 54.000 -0.116 0.000 0.873 40 D CB 0.774 41.517 40.800 -0.094 0.000 0.935 40 D HN 0.365 nan 8.370 nan 0.000 0.521 41 I N 1.460 121.916 120.570 -0.190 0.000 2.325 41 I HA 0.136 4.306 4.170 0.001 0.000 0.291 41 I C 1.479 177.528 176.117 -0.114 0.000 1.019 41 I CA -0.352 60.845 61.300 -0.172 0.000 1.302 41 I CB 1.769 39.589 38.000 -0.300 0.000 1.401 41 I HN -0.258 nan 8.210 nan 0.000 0.485 42 I N 3.923 124.461 120.570 -0.053 0.000 2.400 42 I HA -0.054 4.117 4.170 0.001 0.000 0.248 42 I C 0.641 176.743 176.117 -0.025 0.000 1.109 42 I CA 0.761 62.041 61.300 -0.034 0.000 1.425 42 I CB 0.042 38.037 38.000 -0.009 0.000 1.094 42 I HN 0.714 nan 8.210 nan 0.000 0.425 43 S N 0.063 115.765 115.700 0.004 0.000 2.552 43 S HA 0.629 5.099 4.470 0.001 0.000 0.272 43 S C -0.955 173.656 174.600 0.019 0.000 1.150 43 S CA -0.906 57.301 58.200 0.011 0.000 0.849 43 S CB 1.786 64.975 63.200 -0.017 0.000 1.113 43 S HN 0.070 nan 8.310 nan 0.000 0.458 44 I N 1.608 122.173 120.570 -0.008 0.000 2.478 44 I HA 0.472 4.642 4.170 0.001 0.000 0.287 44 I C -1.181 174.790 176.117 -0.243 0.000 1.042 44 I CA -0.762 60.441 61.300 -0.162 0.000 1.067 44 I CB 1.717 39.587 38.000 -0.216 0.000 1.233 44 I HN 0.590 nan 8.210 nan 0.000 0.431 45 I N 5.662 126.065 120.570 -0.279 0.000 2.377 45 I HA 0.430 4.600 4.170 0.001 0.000 0.293 45 I C -0.898 175.017 176.117 -0.337 0.000 0.987 45 I CA -0.393 60.807 61.300 -0.166 0.000 1.185 45 I CB 1.314 39.299 38.000 -0.024 0.000 1.341 45 I HN 0.320 nan 8.210 nan 0.000 0.455 46 F N 3.157 123.135 119.950 0.047 0.000 2.469 46 F HA 0.570 5.097 4.527 0.001 0.000 0.332 46 F C 0.489 176.287 175.800 -0.002 0.000 1.103 46 F CA -0.673 57.342 58.000 0.024 0.000 0.979 46 F CB 2.152 41.166 39.000 0.024 0.000 1.137 46 F HN 0.336 nan 8.300 nan 0.000 0.463 47 T N 0.003 114.655 114.554 0.163 0.000 2.893 47 T HA 0.794 5.144 4.350 0.001 0.000 0.291 47 T C -0.828 173.909 174.700 0.063 0.000 1.028 47 T CA -0.847 61.302 62.100 0.082 0.000 0.995 47 T CB 1.518 70.415 68.868 0.048 0.000 1.051 47 T HN 0.676 nan 8.240 nan 0.000 0.470 48 V N -0.310 119.615 119.914 0.017 0.000 2.769 48 V HA 0.867 4.987 4.120 0.001 0.000 0.312 48 V C 0.360 176.453 176.094 -0.002 0.000 1.061 48 V CA -0.867 61.436 62.300 0.004 0.000 0.931 48 V CB 1.207 33.015 31.823 -0.024 0.000 1.010 48 V HN 1.249 nan 8.190 nan 0.000 0.433 49 T N 0.838 115.395 114.554 0.005 0.000 2.856 49 T HA 0.269 4.620 4.350 0.001 0.000 0.306 49 T C 0.914 175.610 174.700 -0.007 0.000 1.062 49 T CA -0.403 61.698 62.100 0.003 0.000 1.083 49 T CB 0.539 69.412 68.868 0.009 0.000 0.984 49 T HN 0.775 nan 8.240 nan 0.000 0.542 50 K N 1.077 121.474 120.400 -0.006 0.000 2.280 50 K HA -0.110 4.211 4.320 0.001 0.000 0.202 50 K C 1.642 178.237 176.600 -0.009 0.000 1.047 50 K CA 1.379 57.660 56.287 -0.010 0.000 0.942 50 K CB -0.452 32.045 32.500 -0.006 0.000 0.739 50 K HN 0.850 nan 8.250 nan 0.000 0.457 51 D N 0.226 120.623 120.400 -0.005 0.000 2.371 51 D HA -0.099 4.541 4.640 0.001 0.000 0.221 51 D C 0.546 176.842 176.300 -0.006 0.000 0.986 51 D CA 0.351 54.349 54.000 -0.003 0.000 0.899 51 D CB -0.234 40.566 40.800 0.000 0.000 0.902 51 D HN 0.093 nan 8.370 nan 0.000 0.530 52 L N 1.211 122.427 121.223 -0.011 0.000 2.287 52 L HA 0.347 4.688 4.340 0.001 0.000 0.287 52 L C -0.079 176.775 176.870 -0.026 0.000 1.022 52 L CA -0.489 54.342 54.840 -0.015 0.000 0.814 52 L CB 1.603 43.653 42.059 -0.016 0.000 1.217 52 L HN -0.077 nan 8.230 nan 0.000 0.420 53 D N 1.615 122.002 120.400 -0.021 0.000 2.615 53 D HA 0.075 4.716 4.640 0.001 0.000 0.274 53 D C 0.873 177.169 176.300 -0.006 0.000 1.512 53 D CA 0.078 54.063 54.000 -0.025 0.000 0.803 53 D CB 0.530 41.321 40.800 -0.016 0.000 1.182 53 D HN 0.366 nan 8.370 nan 0.000 0.473 54 A N 0.326 123.145 122.820 -0.002 0.000 2.021 54 A HA 0.651 4.971 4.320 0.001 0.000 0.216 54 A C 1.183 178.787 177.584 0.033 0.000 1.163 54 A CA 1.023 53.067 52.037 0.013 0.000 0.676 54 A CB 0.138 19.141 19.000 0.006 0.000 0.818 54 A HN 0.619 nan 8.150 nan 0.000 0.453 55 A N -1.955 120.885 122.820 0.033 0.000 2.605 55 A HA 0.581 4.902 4.320 0.001 0.000 0.294 55 A C -1.249 176.387 177.584 0.086 0.000 1.062 55 A CA -0.717 51.373 52.037 0.088 0.000 0.682 55 A CB 0.088 19.116 19.000 0.047 0.000 1.278 55 A HN 0.160 nan 8.150 nan 0.000 0.410 56 F N 1.462 121.364 119.950 -0.080 0.000 2.541 56 F HA 0.313 4.840 4.527 0.001 0.000 0.378 56 F C -1.393 174.283 175.800 -0.206 0.000 1.068 56 F CA -0.804 57.124 58.000 -0.121 0.000 1.199 56 F CB 0.737 39.672 39.000 -0.109 0.000 1.091 56 F HN 0.371 nan 8.300 nan 0.000 0.555 57 P HA -0.168 nan 4.420 nan 0.000 0.222 57 P C 1.281 178.163 177.300 -0.696 0.000 1.147 57 P CA 1.369 64.242 63.100 -0.379 0.000 0.790 57 P CB 0.108 31.572 31.700 -0.393 0.000 0.780 58 A N -0.416 121.991 122.820 -0.689 0.000 2.076 58 A HA -0.188 4.133 4.320 0.001 0.000 0.220 58 A C 2.077 179.543 177.584 -0.196 0.000 1.160 58 A CA 1.139 52.869 52.037 -0.512 0.000 0.653 58 A CB -1.585 17.359 19.000 -0.092 0.000 0.801 58 A HN 0.156 nan 8.150 nan 0.000 0.455 59 I N -0.177 120.315 120.570 -0.130 0.000 2.194 59 I HA -0.374 3.797 4.170 0.001 0.000 0.246 59 I C 2.944 179.001 176.117 -0.101 0.000 1.093 59 I CA 1.177 62.425 61.300 -0.087 0.000 1.355 59 I CB -0.394 37.570 38.000 -0.060 0.000 1.046 59 I HN 0.385 nan 8.210 nan 0.000 0.413 60 A N 0.706 123.443 122.820 -0.138 0.000 1.908 60 A HA -0.218 4.102 4.320 0.001 0.000 0.218 60 A C 2.540 180.035 177.584 -0.148 0.000 1.181 60 A CA 2.096 54.053 52.037 -0.133 0.000 0.627 60 A CB -0.820 18.105 19.000 -0.125 0.000 0.818 60 A HN 0.467 nan 8.150 nan 0.000 0.445 61 A N -0.636 122.137 122.820 -0.080 0.000 1.930 61 A HA -0.111 4.210 4.320 0.001 0.000 0.217 61 A C 2.240 179.823 177.584 -0.001 0.000 1.175 61 A CA 1.566 53.598 52.037 -0.009 0.000 0.627 61 A CB -0.461 18.723 19.000 0.307 0.000 0.815 61 A HN 0.549 nan 8.150 nan 0.000 0.443 62 R N -0.078 120.428 120.500 0.011 0.000 2.096 62 R HA -0.101 4.239 4.340 0.001 0.000 0.235 62 R C 0.298 176.579 176.300 -0.030 0.000 1.127 62 R CA 0.915 57.023 56.100 0.013 0.000 0.968 62 R CB -0.263 30.034 30.300 -0.004 0.000 0.861 62 R HN 0.492 nan 8.270 nan 0.000 0.440 66 W N 3.524 124.843 121.300 0.032 0.000 1.438 66 W HA 0.401 5.061 4.660 0.001 0.000 0.455 66 W C 1.315 177.859 176.519 0.041 0.000 0.656 66 W CA -0.027 57.343 57.345 0.042 0.000 2.049 66 W CB -0.627 28.870 29.460 0.062 0.000 1.683 66 W HN 0.194 nan 8.180 nan 0.000 0.228 67 T N -3.882 110.802 114.554 0.217 0.000 3.086 67 T HA 0.053 4.404 4.350 0.001 0.000 0.250 67 T C 1.136 175.888 174.700 0.087 0.000 1.074 67 T CA 0.157 62.334 62.100 0.128 0.000 0.988 67 T CB 0.154 69.076 68.868 0.088 0.000 0.988 67 T HN -0.009 nan 8.240 nan 0.000 0.530 68 S N 1.124 116.868 115.700 0.073 0.000 2.554 68 S HA 0.242 4.712 4.470 0.001 0.000 0.226 68 S C 0.178 174.787 174.600 0.014 0.000 0.980 68 S CA -0.466 57.752 58.200 0.029 0.000 0.939 68 S CB 0.415 63.617 63.200 0.004 0.000 0.832 68 S HN 0.516 nan 8.310 nan 0.000 0.486 69 T N 2.697 117.277 114.554 0.043 0.000 2.807 69 T HA 0.609 4.959 4.350 0.001 0.000 0.279 69 T C -0.012 174.731 174.700 0.072 0.000 0.993 69 T CA -0.577 61.540 62.100 0.029 0.000 0.970 69 T CB 1.602 70.479 68.868 0.015 0.000 0.950 69 T HN 0.221 nan 8.240 nan 0.000 0.441 70 A N 4.223 127.071 122.820 0.047 0.000 2.522 70 A HA 0.541 4.861 4.320 0.001 0.000 0.256 70 A C -0.053 177.593 177.584 0.104 0.000 1.086 70 A CA 0.006 52.080 52.037 0.061 0.000 0.763 70 A CB -0.432 18.584 19.000 0.026 0.000 1.024 70 A HN 0.813 nan 8.150 nan 0.000 0.502 76 E N 1.180 121.384 120.200 0.006 0.000 2.398 76 E HA 0.200 4.551 4.350 0.001 0.000 0.263 76 E C -0.281 176.325 176.600 0.010 0.000 1.046 76 E CA -0.294 56.114 56.400 0.014 0.000 0.908 76 E CB 0.576 30.287 29.700 0.018 0.000 0.963 76 E HN 0.467 nan 8.360 nan 0.000 0.431 77 I N 3.140 123.717 120.570 0.012 0.000 2.989 77 I HA -0.182 3.989 4.170 0.001 0.000 0.311 77 I C -0.107 176.015 176.117 0.008 0.000 1.221 77 I CA 0.665 61.971 61.300 0.010 0.000 1.449 77 I CB 0.362 38.369 38.000 0.012 0.000 1.325 77 I HN 0.536 nan 8.210 nan 0.000 0.557 78 D N 7.557 127.960 120.400 0.006 0.000 2.374 78 D HA 0.219 4.860 4.640 0.001 0.000 0.240 78 D C -0.902 175.401 176.300 0.005 0.000 1.229 78 D CA -0.053 53.950 54.000 0.005 0.000 0.895 78 D CB 0.595 41.397 40.800 0.003 0.000 1.046 78 D HN 0.177 nan 8.370 nan 0.000 0.498 79 V N 6.533 126.451 119.914 0.006 0.000 2.325 79 V HA 0.289 4.409 4.120 0.001 0.000 0.280 79 V C -2.024 174.073 176.094 0.005 0.000 1.016 79 V CA -1.711 60.593 62.300 0.005 0.000 0.818 79 V CB 1.469 33.296 31.823 0.006 0.000 1.019 79 V HN 0.493 nan 8.190 nan 0.000 0.434 80 P HA 0.167 nan 4.420 nan 0.000 0.261 80 P C 1.085 178.387 177.300 0.003 0.000 1.173 80 P CA 1.635 64.737 63.100 0.003 0.000 0.760 80 P CB 0.486 32.187 31.700 0.002 0.000 0.783 81 G N 1.758 110.560 108.800 0.003 0.000 2.175 81 G HA2 -0.235 3.726 3.960 0.001 0.000 0.244 81 G HA3 -0.235 3.726 3.960 0.001 0.000 0.244 81 G C 0.398 175.301 174.900 0.004 0.000 0.982 81 G CA 0.233 45.334 45.100 0.003 0.000 0.641 81 G HN 0.807 nan 8.290 nan 0.000 0.527 82 S N 0.027 115.730 115.700 0.006 0.000 2.645 82 S HA 0.698 5.168 4.470 0.001 0.000 0.266 82 S C 0.489 175.095 174.600 0.011 0.000 1.258 82 S CA -0.336 57.869 58.200 0.008 0.000 0.990 82 S CB 1.891 65.097 63.200 0.011 0.000 0.967 82 S HN 1.435 nan 8.310 nan 0.000 0.556 83 L N 1.721 122.953 121.223 0.015 0.000 2.667 83 L HA 0.109 4.450 4.340 0.001 0.000 0.278 83 L C 0.360 177.241 176.870 0.019 0.000 1.217 83 L CA 0.894 55.745 54.840 0.019 0.000 0.935 83 L CB -0.798 41.279 42.059 0.029 0.000 1.193 83 L HN 0.746 nan 8.230 nan 0.000 0.493 84 E N 5.064 125.274 120.200 0.016 0.000 2.345 84 E HA 0.149 4.499 4.350 0.001 0.000 0.259 84 E C -0.051 176.559 176.600 0.016 0.000 1.117 84 E CA -0.620 55.788 56.400 0.014 0.000 0.913 84 E CB 0.328 30.034 29.700 0.010 0.000 1.057 84 E HN 0.415 nan 8.360 nan 0.000 0.432 85 K N -0.496 119.912 120.400 0.013 0.000 3.156 85 K HA -0.221 4.099 4.320 0.001 0.000 0.266 85 K C -0.865 175.746 176.600 0.019 0.000 0.966 85 K CA 0.096 56.391 56.287 0.012 0.000 0.719 85 K CB -1.701 30.805 32.500 0.011 0.000 1.333 85 K HN 0.429 nan 8.250 nan 0.000 0.468 86 C N 1.009 120.323 119.300 0.023 0.000 2.351 86 C HA 0.653 5.114 4.460 0.001 0.000 0.326 86 C C 0.098 175.110 174.990 0.035 0.000 1.272 86 C CA -0.864 58.174 59.018 0.034 0.000 1.650 86 C CB 0.201 27.965 27.740 0.041 0.000 2.257 86 C HN 0.390 nan 8.230 nan 0.000 0.505 87 I N 6.129 126.724 120.570 0.043 0.000 2.404 87 I HA 0.561 4.731 4.170 0.001 0.000 0.293 87 I C 0.155 176.310 176.117 0.063 0.000 0.992 87 I CA -0.345 60.990 61.300 0.059 0.000 1.149 87 I CB 1.163 39.202 38.000 0.065 0.000 1.315 87 I HN 0.608 nan 8.210 nan 0.000 0.446 88 R N 4.362 124.906 120.500 0.073 0.000 2.803 88 R HA 0.869 5.209 4.340 0.001 0.000 0.276 88 R C -1.147 175.175 176.300 0.037 0.000 0.978 88 R CA -0.839 55.284 56.100 0.039 0.000 0.939 88 R CB 2.763 33.081 30.300 0.030 0.000 1.179 88 R HN 0.325 nan 8.270 nan 0.000 0.472 93 V N 0.513 120.457 119.914 0.050 0.000 2.789 93 V HA 0.623 4.744 4.120 0.001 0.000 0.311 93 V C -0.457 175.626 176.094 -0.018 0.000 1.073 93 V CA -0.951 61.349 62.300 0.000 0.000 0.921 93 V CB 2.311 34.130 31.823 -0.008 0.000 1.009 93 V HN 0.697 nan 8.190 nan 0.000 0.426 94 N N 2.467 121.141 118.700 -0.043 0.000 2.430 94 N HA 0.530 5.270 4.740 0.001 0.000 0.265 94 N C -0.252 175.239 175.510 -0.032 0.000 1.100 94 N CA 0.276 53.291 53.050 -0.058 0.000 0.961 94 N CB 1.565 40.015 38.487 -0.062 0.000 1.075 94 N HN 1.023 nan 8.380 nan 0.000 0.478 95 T N -0.532 114.013 114.554 -0.015 0.000 2.868 95 T HA 0.220 4.571 4.350 0.001 0.000 0.306 95 T C -0.311 174.419 174.700 0.050 0.000 1.224 95 T CA -0.719 61.401 62.100 0.033 0.000 1.012 95 T CB 0.848 69.770 68.868 0.091 0.000 1.221 95 T HN 0.511 nan 8.240 nan 0.000 0.499 96 D N 1.026 121.457 120.400 0.052 0.000 2.339 96 D HA 0.219 4.860 4.640 0.001 0.000 0.217 96 D C 0.325 176.677 176.300 0.086 0.000 1.050 96 D CA 0.075 54.108 54.000 0.055 0.000 0.856 96 D CB 0.228 41.047 40.800 0.031 0.000 0.922 96 D HN 0.262 nan 8.370 nan 0.000 0.518 97 K N 0.700 121.170 120.400 0.117 0.000 2.087 97 K HA 0.237 4.558 4.320 0.001 0.000 0.255 97 K C -0.359 176.349 176.600 0.180 0.000 0.988 97 K CA -0.763 55.588 56.287 0.106 0.000 0.915 97 K CB 0.936 33.474 32.500 0.063 0.000 1.043 97 K HN 0.042 nan 8.250 nan 0.000 0.457 98 D N 1.695 122.134 120.400 0.065 0.000 2.304 98 D HA 0.001 4.642 4.640 0.001 0.000 0.247 98 D C 0.855 176.949 176.300 -0.342 0.000 1.089 98 D CA -0.042 53.950 54.000 -0.013 0.000 0.910 98 D CB 1.460 42.240 40.800 -0.032 0.000 1.199 98 D HN 0.446 nan 8.370 nan 0.000 0.426 99 K N 1.166 121.035 120.400 -0.885 0.000 2.127 99 K HA -0.203 4.117 4.320 0.001 0.000 0.208 99 K C 1.353 177.642 176.600 -0.518 0.000 1.047 99 K CA 1.212 56.773 56.287 -1.211 0.000 0.927 99 K CB 0.229 31.737 32.500 -1.653 0.000 0.716 99 K HN 0.150 nan 8.250 nan 0.000 0.450 100 K N 0.748 120.947 120.400 -0.336 0.000 2.209 100 K HA -0.120 4.201 4.320 0.001 0.000 0.204 100 K C 1.083 177.605 176.600 -0.132 0.000 1.048 100 K CA 1.134 57.312 56.287 -0.181 0.000 0.940 100 K CB -0.053 32.373 32.500 -0.123 0.000 0.729 100 K HN 0.331 nan 8.250 nan 0.000 0.451 101 D N 0.366 120.680 120.400 -0.144 0.000 2.339 101 D HA 0.035 4.676 4.640 0.001 0.000 0.217 101 D C 0.530 176.764 176.300 -0.111 0.000 1.050 101 D CA -0.040 53.903 54.000 -0.095 0.000 0.856 101 D CB 0.323 41.084 40.800 -0.065 0.000 0.922 101 D HN -0.001 nan 8.370 nan 0.000 0.518 102 I N 1.644 122.112 120.570 -0.169 0.000 2.648 102 I HA -0.022 4.148 4.170 0.001 0.000 0.284 102 I C 0.841 176.797 176.117 -0.269 0.000 1.153 102 I CA 0.239 61.399 61.300 -0.233 0.000 1.426 102 I CB 0.273 38.085 38.000 -0.313 0.000 1.381 102 I HN -0.337 nan 8.210 nan 0.000 0.571 103 K N 6.703 126.942 120.400 -0.268 0.000 2.389 103 K HA 0.348 4.669 4.320 0.001 0.000 0.261 103 K C -0.469 175.996 176.600 -0.225 0.000 1.014 103 K CA -0.626 55.559 56.287 -0.169 0.000 0.920 103 K CB 1.183 33.643 32.500 -0.067 0.000 1.149 103 K HN 0.488 nan 8.250 nan 0.000 0.444 104 H N 1.247 120.332 119.070 0.024 0.000 2.525 104 H HA 0.221 4.777 4.556 0.001 0.000 0.339 104 H C -0.131 175.200 175.328 0.004 0.000 1.109 104 H CA -0.515 55.536 56.048 0.005 0.000 1.352 104 H CB 1.589 31.403 29.762 0.087 0.000 1.461 104 H HN 0.147 nan 8.280 nan 0.000 0.533 105 V N 4.486 124.364 119.914 -0.061 0.000 2.384 105 V HA 0.164 4.284 4.120 0.001 0.000 0.287 105 V C -0.892 175.021 176.094 -0.302 0.000 1.020 105 V CA -0.634 61.620 62.300 -0.077 0.000 0.850 105 V CB 0.640 32.427 31.823 -0.059 0.000 0.987 105 V HN 0.610 nan 8.190 nan 0.000 0.436 106 Y N 5.340 125.667 120.300 0.045 0.000 2.332 106 Y HA 0.684 5.234 4.550 0.001 0.000 0.326 106 Y C -0.158 175.757 175.900 0.026 0.000 0.978 106 Y CA -0.471 57.649 58.100 0.034 0.000 1.205 106 Y CB 1.624 40.099 38.460 0.026 0.000 1.131 106 Y HN 0.441 nan 8.280 nan 0.000 0.462 107 L N 3.000 124.293 121.223 0.117 0.000 2.323 107 L HA 0.551 4.891 4.340 0.001 0.000 0.265 107 L C -0.102 176.812 176.870 0.072 0.000 1.012 107 L CA -0.952 53.934 54.840 0.077 0.000 0.820 107 L CB 1.619 43.702 42.059 0.040 0.000 1.334 107 L HN 0.743 nan 8.230 nan 0.000 0.427 108 N N 1.054 119.786 118.700 0.054 0.000 1.222 108 N HA -0.235 4.505 4.740 0.001 0.000 0.134 108 N C 1.012 176.550 175.510 0.048 0.000 0.787 108 N CA 1.766 54.841 53.050 0.042 0.000 0.929 108 N CB -1.228 37.280 38.487 0.034 0.000 1.170 108 N HN 0.998 nan 8.380 nan 0.000 0.541 109 G N -0.475 108.352 108.800 0.044 0.000 2.534 109 G HA2 0.140 4.100 3.960 0.001 0.000 0.217 109 G HA3 0.140 4.100 3.960 0.001 0.000 0.217 109 G C 1.259 176.194 174.900 0.059 0.000 1.128 109 G CA 1.603 46.728 45.100 0.042 0.000 0.784 109 G HN 0.859 nan 8.290 nan 0.000 0.542 110 A N 0.572 123.447 122.820 0.091 0.000 2.209 110 A HA 0.149 4.470 4.320 0.001 0.000 0.212 110 A C 2.119 179.811 177.584 0.180 0.000 1.158 110 A CA 1.003 53.131 52.037 0.151 0.000 0.742 110 A CB -0.227 18.890 19.000 0.195 0.000 0.790 110 A HN 0.365 nan 8.150 nan 0.000 0.472 111 K N 0.038 120.508 120.400 0.117 0.000 2.281 111 K HA -0.116 4.204 4.320 0.001 0.000 0.203 111 K C 1.720 178.299 176.600 -0.033 0.000 1.046 111 K CA 1.454 57.776 56.287 0.060 0.000 0.938 111 K CB -0.458 32.072 32.500 0.050 0.000 0.737 111 K HN 0.588 nan 8.250 nan 0.000 0.458 112 V N -0.838 119.065 119.914 -0.018 0.000 2.913 112 V HA -0.004 4.116 4.120 0.001 0.000 0.260 112 V C 0.730 176.767 176.094 -0.094 0.000 1.098 112 V CA 0.481 62.752 62.300 -0.047 0.000 1.121 112 V CB -1.064 30.748 31.823 -0.019 0.000 0.714 112 V HN 0.293 nan 8.190 nan 0.000 0.487 113 L N 0.000 121.156 121.223 -0.111 0.000 2.949 113 L HA 0.000 4.340 4.340 0.001 0.000 0.249 113 L CA 0.000 54.718 54.840 -0.203 0.000 0.813 113 L CB 0.000 41.850 42.059 -0.347 0.000 0.961 113 L HN 0.000 nan 8.230 nan 0.000 0.502