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 3hzb_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVITVYKDcN YTGFSGGLTI GDYNLARLNS LGVLNDDISS LRITQGYQAI DATA SEQUENCE LYQDDNFGGA STVINSDNSc LNTTWNDKVS SIRVIAN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.203 176.300 -0.161 0.000 2.045 1 D CA 0.000 53.926 54.000 -0.124 0.000 0.868 1 D CB 0.000 40.734 40.800 -0.110 0.000 0.688 2 V N -0.802 118.964 119.914 -0.246 0.000 3.406 2 V HA 0.362 4.482 4.120 -0.000 0.000 0.263 2 V C 0.821 176.824 176.094 -0.151 0.000 1.172 2 V CA 0.782 62.904 62.300 -0.297 0.000 1.140 2 V CB -0.157 31.192 31.823 -0.789 0.000 0.784 2 V HN 0.455 nan 8.190 nan 0.000 0.467 3 I N 0.207 120.696 120.570 -0.135 0.000 2.607 3 I HA 0.503 4.673 4.170 -0.000 0.000 0.290 3 I C -0.807 175.234 176.117 -0.126 0.000 1.129 3 I CA -0.186 61.058 61.300 -0.093 0.000 1.042 3 I CB 2.490 40.441 38.000 -0.081 0.000 1.242 3 I HN -0.056 nan 8.210 nan 0.000 0.421 4 T N 5.096 119.588 114.554 -0.104 0.000 2.812 4 T HA 0.499 4.849 4.350 -0.000 0.000 0.282 4 T C -0.496 174.078 174.700 -0.211 0.000 0.990 4 T CA -0.576 61.389 62.100 -0.225 0.000 0.960 4 T CB 1.876 70.576 68.868 -0.280 0.000 0.948 4 T HN 0.381 nan 8.240 nan 0.000 0.438 5 V N 1.634 121.376 119.914 -0.287 0.000 2.435 5 V HA 0.750 4.870 4.120 -0.000 0.000 0.290 5 V C -1.439 174.515 176.094 -0.233 0.000 1.030 5 V CA -0.925 61.303 62.300 -0.121 0.000 0.881 5 V CB 0.481 32.269 31.823 -0.059 0.000 0.983 5 V HN 0.757 nan 8.190 nan 0.000 0.445 6 Y N 2.282 122.620 120.300 0.062 0.000 2.446 6 Y HA 0.512 5.062 4.550 -0.000 0.000 0.338 6 Y C 1.305 177.251 175.900 0.077 0.000 1.055 6 Y CA -0.871 57.268 58.100 0.066 0.000 1.101 6 Y CB 2.217 40.722 38.460 0.076 0.000 1.221 6 Y HN 0.717 nan 8.280 nan 0.000 0.460 7 K N 0.310 120.864 120.400 0.257 0.000 2.057 7 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 7 K C -0.543 176.143 176.600 0.143 0.000 1.050 7 K CA 1.373 57.775 56.287 0.192 0.000 0.935 7 K CB 0.135 32.760 32.500 0.209 0.000 0.715 7 K HN 0.696 nan 8.250 nan 0.000 0.439 8 D N -0.592 119.891 120.400 0.138 0.000 2.384 8 D HA 0.167 4.807 4.640 -0.000 0.000 0.250 8 D C -0.427 175.867 176.300 -0.010 0.000 1.029 8 D CA -0.633 53.402 54.000 0.057 0.000 0.990 8 D CB 1.404 42.228 40.800 0.039 0.000 1.175 8 D HN 0.092 nan 8.370 nan 0.000 0.532 9 c N -0.043 118.518 118.600 -0.064 0.000 2.649 9 c HA 0.105 4.675 4.570 -0.000 0.000 0.377 9 c C 1.126 175.051 174.090 -0.276 0.000 1.321 9 c CA -0.074 56.156 56.329 -0.164 0.000 2.368 9 c CB -0.958 41.480 42.510 -0.120 0.000 2.597 9 c HN 0.784 nan 8.230 nan 0.000 0.678 10 N N -0.454 117.948 118.700 -0.496 0.000 2.747 10 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 10 N C -0.820 174.336 175.510 -0.588 0.000 1.107 10 N CA 0.536 53.240 53.050 -0.577 0.000 0.707 10 N CB -1.646 36.693 38.487 -0.247 0.000 1.054 10 N HN 0.853 nan 8.380 nan 0.000 0.555 11 Y N -2.644 117.396 120.300 -0.432 0.000 3.078 11 Y HA -0.296 4.254 4.550 -0.000 0.000 0.202 11 Y C 0.819 176.249 175.900 -0.785 0.000 1.322 11 Y CA 0.802 58.241 58.100 -1.103 0.000 1.118 11 Y CB -2.524 35.345 38.460 -0.985 0.000 1.343 11 Y HN 0.388 nan 8.280 nan 0.000 0.499 12 T N -2.244 112.173 114.554 -0.228 0.000 2.864 12 T HA 0.891 5.241 4.350 -0.000 0.000 0.289 12 T C 0.376 175.181 174.700 0.174 0.000 1.082 12 T CA -0.364 61.751 62.100 0.024 0.000 1.009 12 T CB 2.211 71.074 68.868 -0.009 0.000 1.234 12 T HN 1.696 nan 8.240 nan 0.000 0.526 13 G N 0.446 109.346 108.800 0.166 0.000 2.756 13 G HA2 0.076 4.035 3.960 -0.000 0.000 0.678 13 G HA3 0.076 4.035 3.960 -0.000 0.000 0.678 13 G C -0.572 174.459 174.900 0.219 0.000 1.349 13 G CA -0.582 44.628 45.100 0.184 0.000 0.847 13 G HN 1.289 nan 8.290 nan 0.000 0.548 14 F N 1.662 121.661 119.950 0.082 0.000 2.623 14 F HA 0.409 4.936 4.527 -0.000 0.000 0.386 14 F C 1.236 177.044 175.800 0.013 0.000 1.068 14 F CA 1.042 59.069 58.000 0.044 0.000 1.265 14 F CB 0.457 39.471 39.000 0.023 0.000 1.026 14 F HN 1.136 nan 8.300 nan 0.000 0.568 15 S N 4.245 119.512 115.700 -0.723 0.000 2.566 15 S HA 0.907 5.377 4.470 -0.000 0.000 0.298 15 S C -0.403 173.809 174.600 -0.646 0.000 1.083 15 S CA -0.358 57.477 58.200 -0.608 0.000 0.978 15 S CB 1.780 64.544 63.200 -0.726 0.000 1.073 15 S HN 1.054 nan 8.310 nan 0.000 0.491 16 G N -0.153 108.418 108.800 -0.381 0.000 2.566 16 G HA2 0.637 4.597 3.960 -0.000 0.000 0.311 16 G HA3 0.637 4.597 3.960 -0.000 0.000 0.311 16 G C -0.240 174.510 174.900 -0.251 0.000 1.322 16 G CA -0.781 44.182 45.100 -0.228 0.000 0.969 16 G HN 1.022 nan 8.290 nan 0.000 0.490 17 G N 0.571 109.254 108.800 -0.194 0.000 2.332 17 G HA2 0.585 4.545 3.960 -0.000 0.000 0.310 17 G HA3 0.585 4.545 3.960 -0.000 0.000 0.310 17 G C -0.317 174.491 174.900 -0.153 0.000 1.123 17 G CA -0.458 44.537 45.100 -0.175 0.000 0.873 17 G HN 0.630 nan 8.290 nan 0.000 0.460 18 L N 1.503 122.609 121.223 -0.194 0.000 2.341 18 L HA 0.738 5.078 4.340 -0.000 0.000 0.267 18 L C 0.626 177.451 176.870 -0.075 0.000 1.009 18 L CA -0.980 53.729 54.840 -0.219 0.000 0.819 18 L CB 2.531 44.283 42.059 -0.513 0.000 1.323 18 L HN 0.705 nan 8.230 nan 0.000 0.425 19 T N -2.520 112.088 114.554 0.090 0.000 2.773 19 T HA 0.546 4.896 4.350 -0.000 0.000 0.278 19 T C 0.050 174.816 174.700 0.109 0.000 1.011 19 T CA -0.877 61.233 62.100 0.017 0.000 1.014 19 T CB 1.229 70.103 68.868 0.010 0.000 1.293 19 T HN 0.189 nan 8.240 nan 0.000 0.554 20 I N 2.042 122.634 120.570 0.037 0.000 2.826 20 I HA 0.430 4.600 4.170 -0.000 0.000 0.295 20 I C 1.299 177.473 176.117 0.096 0.000 1.213 20 I CA 1.554 62.908 61.300 0.089 0.000 1.436 20 I CB -0.484 37.566 38.000 0.083 0.000 1.348 20 I HN 1.231 nan 8.210 nan 0.000 0.570 21 G N 6.730 115.591 108.800 0.102 0.000 2.369 21 G HA2 0.045 4.005 3.960 -0.000 0.000 0.295 21 G HA3 0.045 4.005 3.960 -0.000 0.000 0.295 21 G C -1.716 173.193 174.900 0.015 0.000 1.298 21 G CA -0.853 44.247 45.100 -0.000 0.000 0.940 21 G HN 0.455 nan 8.290 nan 0.000 0.536 22 D N 0.025 120.347 120.400 -0.130 0.000 2.217 22 D HA 0.552 5.192 4.640 -0.000 0.000 0.243 22 D C -1.126 175.170 176.300 -0.007 0.000 1.054 22 D CA 0.135 54.110 54.000 -0.041 0.000 0.838 22 D CB 1.539 42.236 40.800 -0.170 0.000 1.162 22 D HN 0.290 nan 8.370 nan 0.000 0.472 23 Y N 1.626 122.120 120.300 0.323 0.000 2.447 23 Y HA 0.165 4.715 4.550 -0.000 0.000 0.325 23 Y C 1.016 177.070 175.900 0.256 0.000 0.976 23 Y CA -0.943 57.313 58.100 0.260 0.000 1.280 23 Y CB 0.639 39.201 38.460 0.170 0.000 1.104 23 Y HN 0.257 nan 8.280 nan 0.000 0.486 24 N N 1.120 119.923 118.700 0.171 0.000 2.364 24 N HA 0.109 4.849 4.740 -0.000 0.000 0.264 24 N C 0.898 176.413 175.510 0.008 0.000 1.263 24 N CA -0.688 52.285 53.050 -0.129 0.000 0.959 24 N CB 1.015 39.340 38.487 -0.270 0.000 1.204 24 N HN 0.509 nan 8.380 nan 0.000 0.550 25 L N 0.505 121.701 121.223 -0.044 0.000 2.079 25 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 25 L C 2.461 179.346 176.870 0.025 0.000 1.081 25 L CA 1.828 56.674 54.840 0.010 0.000 0.752 25 L CB -1.208 40.843 42.059 -0.014 0.000 0.896 25 L HN 0.826 nan 8.230 nan 0.000 0.433 26 A N -0.493 122.328 122.820 0.002 0.000 1.883 26 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 26 A C 2.568 180.179 177.584 0.045 0.000 1.186 26 A CA 1.988 54.032 52.037 0.011 0.000 0.624 26 A CB -0.662 18.334 19.000 -0.008 0.000 0.822 26 A HN 0.495 nan 8.150 nan 0.000 0.444 27 R N -0.525 120.017 120.500 0.070 0.000 2.092 27 R HA -0.007 4.333 4.340 -0.000 0.000 0.231 27 R C 2.005 178.428 176.300 0.204 0.000 1.119 27 R CA 1.191 57.364 56.100 0.121 0.000 0.970 27 R CB -0.346 30.014 30.300 0.099 0.000 0.864 27 R HN 0.552 nan 8.270 nan 0.000 0.440 28 L N 0.625 121.969 121.223 0.201 0.000 2.046 28 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 28 L C 1.846 178.783 176.870 0.112 0.000 1.077 28 L CA 1.192 56.131 54.840 0.166 0.000 0.747 28 L CB -0.511 41.623 42.059 0.126 0.000 0.896 28 L HN 0.229 nan 8.230 nan 0.000 0.432 29 N N -0.255 118.491 118.700 0.077 0.000 2.289 29 N HA -0.151 4.589 4.740 -0.000 0.000 0.184 29 N C 2.020 177.560 175.510 0.049 0.000 1.016 29 N CA 1.460 54.535 53.050 0.041 0.000 0.872 29 N CB -0.238 38.260 38.487 0.018 0.000 0.973 29 N HN 0.335 nan 8.380 nan 0.000 0.433 30 S N -0.402 115.340 115.700 0.070 0.000 2.507 30 S HA 0.018 4.487 4.470 -0.000 0.000 0.235 30 S C 1.509 176.164 174.600 0.092 0.000 0.988 30 S CA 0.522 58.763 58.200 0.068 0.000 0.944 30 S CB -0.246 62.993 63.200 0.066 0.000 0.762 30 S HN 0.273 nan 8.310 nan 0.000 0.526 31 L N 0.297 121.593 121.223 0.122 0.000 2.640 31 L HA 0.410 4.750 4.340 -0.000 0.000 0.230 31 L C 1.821 178.840 176.870 0.249 0.000 1.123 31 L CA 0.309 55.244 54.840 0.158 0.000 0.900 31 L CB -0.154 41.990 42.059 0.143 0.000 1.146 31 L HN 0.545 nan 8.230 nan 0.000 0.484 32 G N 0.297 109.179 108.800 0.137 0.000 2.176 32 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.253 32 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.253 32 G C 0.249 175.092 174.900 -0.094 0.000 0.979 32 G CA 0.013 45.095 45.100 -0.029 0.000 0.641 32 G HN 0.085 nan 8.290 nan 0.000 0.530 33 V N 2.059 122.050 119.914 0.128 0.000 2.488 33 V HA 0.527 4.647 4.120 -0.000 0.000 0.277 33 V C 1.107 177.223 176.094 0.036 0.000 1.046 33 V CA -0.231 62.144 62.300 0.125 0.000 0.986 33 V CB 1.341 33.245 31.823 0.136 0.000 0.989 33 V HN 0.340 nan 8.190 nan 0.000 0.475 34 L N 4.075 125.306 121.223 0.014 0.000 2.416 34 L HA 0.420 4.760 4.340 -0.000 0.000 0.262 34 L C 0.880 177.769 176.870 0.032 0.000 1.093 34 L CA -0.291 54.550 54.840 0.002 0.000 0.801 34 L CB 0.679 42.724 42.059 -0.025 0.000 1.191 34 L HN 0.667 nan 8.230 nan 0.000 0.459 35 N N 0.700 119.414 118.700 0.023 0.000 2.453 35 N HA -0.072 4.668 4.740 -0.000 0.000 0.253 35 N C -0.646 174.886 175.510 0.037 0.000 1.252 35 N CA -0.320 52.750 53.050 0.034 0.000 0.917 35 N CB 0.516 39.014 38.487 0.018 0.000 1.117 35 N HN 0.585 nan 8.380 nan 0.000 0.442 36 D N 1.300 121.730 120.400 0.050 0.000 2.720 36 D HA -0.210 4.430 4.640 -0.000 0.000 0.229 36 D C -0.297 176.031 176.300 0.048 0.000 1.198 36 D CA 1.041 55.069 54.000 0.047 0.000 0.639 36 D CB -0.624 40.189 40.800 0.022 0.000 1.003 36 D HN 0.676 nan 8.370 nan 0.000 0.411 37 D N -1.410 119.029 120.400 0.065 0.000 2.186 37 D HA 0.150 4.790 4.640 -0.000 0.000 0.316 37 D C 0.668 177.021 176.300 0.088 0.000 1.071 37 D CA -0.253 53.786 54.000 0.065 0.000 0.869 37 D CB 0.491 41.323 40.800 0.053 0.000 1.623 37 D HN 0.252 nan 8.370 nan 0.000 0.531 38 I N 1.153 121.785 120.570 0.104 0.000 2.710 38 I HA 0.032 4.202 4.170 -0.000 0.000 0.286 38 I C 0.809 176.996 176.117 0.116 0.000 1.181 38 I CA 0.446 61.817 61.300 0.118 0.000 1.430 38 I CB 1.278 39.348 38.000 0.118 0.000 1.367 38 I HN -0.046 nan 8.210 nan 0.000 0.577 39 S N 2.158 117.927 115.700 0.114 0.000 2.631 39 S HA 0.133 4.603 4.470 -0.000 0.000 0.246 39 S C 0.050 174.683 174.600 0.054 0.000 1.068 39 S CA -0.136 58.111 58.200 0.079 0.000 0.995 39 S CB 0.486 63.716 63.200 0.050 0.000 0.944 39 S HN 0.834 nan 8.310 nan 0.000 0.529 40 S N 0.661 116.421 115.700 0.100 0.000 2.596 40 S HA 0.855 5.325 4.470 -0.000 0.000 0.270 40 S C -1.849 172.930 174.600 0.298 0.000 1.155 40 S CA -0.836 57.412 58.200 0.079 0.000 0.827 40 S CB 1.720 64.795 63.200 -0.209 0.000 1.130 40 S HN 0.025 nan 8.310 nan 0.000 0.467 41 L N 0.468 121.905 121.223 0.356 0.000 2.472 41 L HA 0.623 4.963 4.340 -0.000 0.000 0.260 41 L C -0.338 176.759 176.870 0.378 0.000 0.963 41 L CA -0.589 54.476 54.840 0.375 0.000 0.829 41 L CB 2.122 44.281 42.059 0.166 0.000 1.348 41 L HN 0.755 nan 8.230 nan 0.000 0.408 42 R N 2.415 123.086 120.500 0.285 0.000 2.393 42 R HA 0.773 5.113 4.340 -0.000 0.000 0.310 42 R C -1.025 175.297 176.300 0.037 0.000 0.968 42 R CA -0.655 55.479 56.100 0.056 0.000 0.867 42 R CB 2.282 32.583 30.300 0.001 0.000 1.124 42 R HN 0.703 nan 8.270 nan 0.000 0.450 43 I N 1.174 121.751 120.570 0.013 0.000 2.468 43 I HA 0.277 4.447 4.170 -0.000 0.000 0.285 43 I C -0.696 175.444 176.117 0.038 0.000 1.039 43 I CA -0.367 60.950 61.300 0.028 0.000 1.074 43 I CB 2.160 40.183 38.000 0.038 0.000 1.228 43 I HN 0.470 nan 8.210 nan 0.000 0.436 44 T N 6.223 120.815 114.554 0.063 0.000 2.888 44 T HA 0.030 4.380 4.350 -0.000 0.000 0.301 44 T C 0.093 174.897 174.700 0.173 0.000 1.001 44 T CA 0.174 62.336 62.100 0.104 0.000 1.147 44 T CB 0.578 69.510 68.868 0.107 0.000 0.931 44 T HN 0.682 nan 8.240 nan 0.000 0.541 45 Q N 1.291 121.147 119.800 0.094 0.000 2.310 45 Q HA 0.183 4.523 4.340 -0.000 0.000 0.315 45 Q C 1.280 177.283 176.000 0.006 0.000 1.081 45 Q CA 1.264 57.091 55.803 0.040 0.000 0.981 45 Q CB -0.140 28.605 28.738 0.011 0.000 1.184 45 Q HN 1.076 nan 8.270 nan 0.000 0.389 46 G N 2.491 111.216 108.800 -0.124 0.000 2.176 46 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.232 46 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.232 46 G C -0.822 173.637 174.900 -0.734 0.000 0.986 46 G CA 0.158 45.017 45.100 -0.403 0.000 0.643 46 G HN 0.600 nan 8.290 nan 0.000 0.522 47 Y N 0.131 120.423 120.300 -0.014 0.000 2.609 47 Y HA 0.719 5.269 4.550 -0.000 0.000 0.342 47 Y C 0.236 176.125 175.900 -0.018 0.000 1.058 47 Y CA -0.565 57.528 58.100 -0.012 0.000 1.055 47 Y CB 1.712 40.167 38.460 -0.009 0.000 1.292 47 Y HN 0.448 nan 8.280 nan 0.000 0.476 48 Q N 0.674 120.563 119.800 0.147 0.000 2.522 48 Q HA 0.903 5.243 4.340 -0.000 0.000 0.285 48 Q C -1.993 174.033 176.000 0.044 0.000 0.982 48 Q CA -1.450 54.388 55.803 0.059 0.000 0.805 48 Q CB 2.546 31.288 28.738 0.008 0.000 1.457 48 Q HN 0.745 nan 8.270 nan 0.000 0.394 49 A N 2.234 125.054 122.820 -0.000 0.000 2.318 49 A HA 0.660 4.980 4.320 -0.000 0.000 0.324 49 A C -0.750 176.790 177.584 -0.074 0.000 1.170 49 A CA -0.747 51.282 52.037 -0.014 0.000 0.810 49 A CB 0.799 19.784 19.000 -0.024 0.000 1.198 49 A HN 0.579 nan 8.150 nan 0.000 0.484 50 I N 3.761 124.296 120.570 -0.058 0.000 2.312 50 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 50 I C -0.182 175.794 176.117 -0.235 0.000 1.008 50 I CA -0.125 61.062 61.300 -0.189 0.000 1.226 50 I CB 0.628 38.540 38.000 -0.146 0.000 1.371 50 I HN 0.522 nan 8.210 nan 0.000 0.468 51 L N 6.968 127.944 121.223 -0.411 0.000 2.357 51 L HA 0.442 4.782 4.340 -0.000 0.000 0.273 51 L C -0.941 175.746 176.870 -0.305 0.000 1.080 51 L CA -0.715 53.955 54.840 -0.284 0.000 0.803 51 L CB 0.783 42.545 42.059 -0.496 0.000 1.174 51 L HN 0.360 nan 8.230 nan 0.000 0.443 52 Y N 0.272 120.771 120.300 0.331 0.000 2.425 52 Y HA 0.229 4.779 4.550 -0.000 0.000 0.344 52 Y C 0.812 176.979 175.900 0.447 0.000 0.969 52 Y CA -0.742 57.613 58.100 0.425 0.000 1.052 52 Y CB 1.842 40.497 38.460 0.324 0.000 1.215 52 Y HN 0.492 nan 8.280 nan 0.000 0.451 53 Q N 0.793 120.860 119.800 0.445 0.000 2.119 53 Q HA -0.056 4.284 4.340 -0.000 0.000 0.201 53 Q C -0.405 175.671 176.000 0.128 0.000 0.972 53 Q CA 1.323 57.199 55.803 0.122 0.000 0.847 53 Q CB 0.142 28.823 28.738 -0.095 0.000 0.903 53 Q HN 0.725 nan 8.270 nan 0.000 0.433 54 D N 0.300 120.795 120.400 0.157 0.000 2.384 54 D HA 0.149 4.789 4.640 -0.000 0.000 0.250 54 D C -0.468 175.854 176.300 0.036 0.000 1.029 54 D CA -0.562 53.482 54.000 0.074 0.000 0.990 54 D CB 0.865 41.690 40.800 0.042 0.000 1.175 54 D HN -0.118 nan 8.370 nan 0.000 0.532 55 D N -0.269 120.106 120.400 -0.041 0.000 2.361 55 D HA 0.022 4.661 4.640 -0.000 0.000 0.239 55 D C 0.259 176.385 176.300 -0.290 0.000 1.200 55 D CA 0.148 54.062 54.000 -0.144 0.000 0.915 55 D CB 0.306 41.036 40.800 -0.117 0.000 1.170 55 D HN 0.236 nan 8.370 nan 0.000 0.444 56 N N 1.739 120.090 118.700 -0.581 0.000 2.725 56 N HA -0.267 4.473 4.740 -0.000 0.000 0.249 56 N C -0.145 174.871 175.510 -0.823 0.000 1.103 56 N CA 0.989 53.536 53.050 -0.838 0.000 0.707 56 N CB -1.660 36.610 38.487 -0.361 0.000 1.043 56 N HN 0.599 nan 8.380 nan 0.000 0.553 57 F N -3.252 116.508 119.950 -0.318 0.000 3.091 57 F HA -0.231 4.296 4.527 -0.000 0.000 0.288 57 F C 1.291 176.903 175.800 -0.314 0.000 0.907 57 F CA 0.543 58.049 58.000 -0.824 0.000 1.028 57 F CB -1.783 36.595 39.000 -1.035 0.000 1.022 57 F HN 0.268 nan 8.300 nan 0.000 0.665 58 G N -0.139 108.670 108.800 0.015 0.000 2.488 58 G HA2 0.726 4.686 3.960 -0.000 0.000 0.318 58 G HA3 0.726 4.686 3.960 -0.000 0.000 0.318 58 G C 0.432 175.464 174.900 0.218 0.000 1.188 58 G CA 0.205 45.373 45.100 0.114 0.000 0.944 58 G HN 1.191 nan 8.290 nan 0.000 0.495 59 G N -0.885 108.018 108.800 0.173 0.000 2.698 59 G HA2 0.334 4.294 3.960 -0.000 0.000 0.233 59 G HA3 0.334 4.294 3.960 -0.000 0.000 0.233 59 G C 0.563 175.594 174.900 0.219 0.000 1.352 59 G CA 0.087 45.280 45.100 0.154 0.000 0.879 59 G HN 2.086 nan 8.290 nan 0.000 0.567 60 A N -0.547 122.368 122.820 0.158 0.000 2.448 60 A HA 0.657 4.977 4.320 -0.000 0.000 0.239 60 A C 0.854 178.678 177.584 0.399 0.000 1.080 60 A CA 1.538 53.700 52.037 0.208 0.000 0.779 60 A CB 0.204 19.265 19.000 0.102 0.000 1.026 60 A HN 2.026 nan 8.150 nan 0.000 0.499 61 S N -1.187 114.716 115.700 0.339 0.000 2.627 61 S HA 0.835 5.305 4.470 -0.000 0.000 0.283 61 S C -0.367 174.226 174.600 -0.010 0.000 1.127 61 S CA -0.350 57.904 58.200 0.090 0.000 0.863 61 S CB 2.009 65.050 63.200 -0.266 0.000 1.121 61 S HN 1.116 nan 8.310 nan 0.000 0.479 62 T N 0.535 114.814 114.554 -0.459 0.000 2.840 62 T HA 0.552 4.902 4.350 -0.000 0.000 0.317 62 T C -1.916 172.506 174.700 -0.464 0.000 1.401 62 T CA -0.375 61.438 62.100 -0.479 0.000 1.028 62 T CB 1.138 69.500 68.868 -0.843 0.000 1.317 62 T HN 0.360 nan 8.240 nan 0.000 0.495 63 V N 4.605 124.338 119.914 -0.301 0.000 2.435 63 V HA 0.584 4.704 4.120 -0.000 0.000 0.290 63 V C -0.429 175.548 176.094 -0.195 0.000 1.030 63 V CA -0.877 61.291 62.300 -0.221 0.000 0.881 63 V CB 1.576 33.318 31.823 -0.134 0.000 0.983 63 V HN 0.680 nan 8.190 nan 0.000 0.445 64 I N 5.158 125.631 120.570 -0.161 0.000 2.371 64 I HA 0.332 4.502 4.170 -0.000 0.000 0.282 64 I C 0.235 176.319 176.117 -0.055 0.000 1.031 64 I CA -0.339 60.896 61.300 -0.108 0.000 1.180 64 I CB 1.130 39.070 38.000 -0.099 0.000 1.336 64 I HN 0.842 nan 8.210 nan 0.000 0.467 65 N N 2.872 121.547 118.700 -0.041 0.000 2.204 65 N HA 0.084 4.824 4.740 -0.000 0.000 0.219 65 N C -0.135 175.371 175.510 -0.006 0.000 1.151 65 N CA -0.349 52.689 53.050 -0.020 0.000 0.867 65 N CB 0.592 39.062 38.487 -0.029 0.000 1.043 65 N HN 0.461 nan 8.380 nan 0.000 0.516 66 S N -1.779 113.922 115.700 0.001 0.000 2.552 66 S HA 0.314 4.784 4.470 -0.000 0.000 0.272 66 S C -1.636 172.983 174.600 0.032 0.000 1.150 66 S CA -1.087 57.119 58.200 0.011 0.000 0.849 66 S CB 1.093 64.297 63.200 0.006 0.000 1.113 66 S HN -0.051 nan 8.310 nan 0.000 0.458 67 D N 2.340 122.762 120.400 0.037 0.000 2.583 67 D HA 0.105 4.745 4.640 -0.000 0.000 0.232 67 D C -0.338 176.064 176.300 0.168 0.000 1.128 67 D CA 1.035 55.092 54.000 0.095 0.000 0.859 67 D CB 0.012 40.819 40.800 0.012 0.000 1.169 67 D HN 0.529 nan 8.370 nan 0.000 0.481 68 N N 0.625 119.464 118.700 0.232 0.000 2.491 68 N HA 0.015 4.755 4.740 -0.000 0.000 0.274 68 N C 0.443 175.999 175.510 0.077 0.000 1.023 68 N CA -0.386 52.742 53.050 0.131 0.000 0.902 68 N CB 1.196 39.719 38.487 0.061 0.000 1.267 68 N HN 0.172 nan 8.380 nan 0.000 0.503 69 S N 1.419 117.078 115.700 -0.068 0.000 2.522 69 S HA 0.058 4.528 4.470 -0.000 0.000 0.227 69 S C 0.745 175.143 174.600 -0.337 0.000 0.986 69 S CA -0.125 57.777 58.200 -0.498 0.000 0.929 69 S CB -0.178 62.797 63.200 -0.375 0.000 0.769 69 S HN 0.534 nan 8.310 nan 0.000 0.529 70 c N 1.402 119.917 118.600 -0.142 0.000 3.096 70 c HA 0.358 4.928 4.570 -0.000 0.000 0.391 70 c C -0.374 173.710 174.090 -0.010 0.000 1.085 70 c CA -1.149 55.131 56.329 -0.081 0.000 1.289 70 c CB -0.507 41.954 42.510 -0.082 0.000 1.685 70 c HN 0.628 nan 8.230 nan 0.000 0.515 71 L N 5.611 126.851 121.223 0.028 0.000 2.506 71 L HA 0.168 4.508 4.340 -0.000 0.000 0.281 71 L C 1.240 178.166 176.870 0.094 0.000 1.228 71 L CA 0.599 55.490 54.840 0.085 0.000 0.850 71 L CB 0.396 42.543 42.059 0.146 0.000 1.110 71 L HN 0.813 nan 8.230 nan 0.000 0.496 72 N N 0.234 119.013 118.700 0.132 0.000 2.322 72 N HA 0.059 4.799 4.740 -0.000 0.000 0.270 72 N C 0.494 176.063 175.510 0.098 0.000 1.286 72 N CA -0.505 52.609 53.050 0.107 0.000 0.948 72 N CB 0.415 38.973 38.487 0.118 0.000 1.164 72 N HN 0.487 nan 8.380 nan 0.000 0.551 73 T N -0.399 114.187 114.554 0.055 0.000 2.803 73 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 73 T C 1.640 176.329 174.700 -0.019 0.000 1.052 73 T CA 1.739 63.849 62.100 0.018 0.000 1.136 73 T CB -0.493 68.377 68.868 0.003 0.000 0.864 73 T HN 0.593 nan 8.240 nan 0.000 0.467 74 T N -0.327 114.213 114.554 -0.023 0.000 2.985 74 T HA -0.015 4.335 4.350 -0.000 0.000 0.266 74 T C 1.151 175.597 174.700 -0.424 0.000 1.076 74 T CA 0.743 62.721 62.100 -0.203 0.000 1.135 74 T CB -0.168 68.594 68.868 -0.177 0.000 0.890 74 T HN 0.594 nan 8.240 nan 0.000 0.480 75 W N 0.794 122.099 121.300 0.009 0.000 2.940 75 W HA 0.408 5.068 4.660 -0.000 0.000 0.297 75 W C 0.571 177.101 176.519 0.017 0.000 1.149 75 W CA -0.970 56.383 57.345 0.014 0.000 1.564 75 W CB 0.011 29.478 29.460 0.011 0.000 1.010 75 W HN -0.014 nan 8.180 nan 0.000 0.578 76 N N 1.685 120.493 118.700 0.179 0.000 2.483 76 N HA -0.015 4.725 4.740 -0.000 0.000 0.264 76 N C 0.001 175.558 175.510 0.079 0.000 1.197 76 N CA 1.023 54.145 53.050 0.120 0.000 0.927 76 N CB 0.199 38.731 38.487 0.075 0.000 1.065 76 N HN -0.036 nan 8.380 nan 0.000 0.461 77 D N 1.842 122.293 120.400 0.086 0.000 2.772 77 D HA -0.176 4.464 4.640 -0.000 0.000 0.233 77 D C -0.144 176.184 176.300 0.047 0.000 1.143 77 D CA 0.651 54.688 54.000 0.061 0.000 0.700 77 D CB -0.321 40.501 40.800 0.036 0.000 1.076 77 D HN 0.637 nan 8.370 nan 0.000 0.430 78 K N -1.263 119.181 120.400 0.074 0.000 2.562 78 K HA 0.145 4.465 4.320 -0.000 0.000 0.218 78 K C 0.363 177.025 176.600 0.105 0.000 1.374 78 K CA -0.029 56.276 56.287 0.031 0.000 0.996 78 K CB 1.189 33.636 32.500 -0.088 0.000 1.127 78 K HN 0.052 nan 8.250 nan 0.000 0.603 79 V N 2.198 122.236 119.914 0.206 0.000 2.529 79 V HA 0.022 4.142 4.120 -0.000 0.000 0.292 79 V C 1.099 177.301 176.094 0.181 0.000 1.028 79 V CA 0.657 63.118 62.300 0.270 0.000 1.074 79 V CB 1.306 33.292 31.823 0.272 0.000 0.958 79 V HN 0.175 nan 8.190 nan 0.000 0.481 80 S N 1.896 117.712 115.700 0.192 0.000 2.549 80 S HA 0.210 4.680 4.470 -0.000 0.000 0.225 80 S C 0.375 175.044 174.600 0.115 0.000 1.039 80 S CA 0.296 58.568 58.200 0.120 0.000 0.942 80 S CB 0.493 63.738 63.200 0.075 0.000 0.881 80 S HN 0.953 nan 8.310 nan 0.000 0.503 81 S N 0.469 116.297 115.700 0.214 0.000 2.552 81 S HA 0.760 5.230 4.470 -0.000 0.000 0.272 81 S C -1.366 173.528 174.600 0.489 0.000 1.150 81 S CA -0.888 57.456 58.200 0.239 0.000 0.849 81 S CB 1.327 64.492 63.200 -0.058 0.000 1.113 81 S HN 0.162 nan 8.310 nan 0.000 0.458 82 I N 0.537 121.437 120.570 0.550 0.000 2.802 82 I HA 0.574 4.744 4.170 -0.000 0.000 0.298 82 I C -0.729 175.700 176.117 0.521 0.000 1.176 82 I CA -0.867 60.736 61.300 0.505 0.000 1.025 82 I CB 2.661 40.802 38.000 0.234 0.000 1.243 82 I HN 0.595 nan 8.210 nan 0.000 0.424 83 R N 3.390 124.117 120.500 0.378 0.000 2.532 83 R HA 0.680 5.020 4.340 -0.000 0.000 0.297 83 R C -1.515 174.880 176.300 0.159 0.000 0.984 83 R CA -0.803 55.421 56.100 0.206 0.000 0.884 83 R CB 2.754 33.079 30.300 0.042 0.000 1.182 83 R HN 0.276 nan 8.270 nan 0.000 0.442 84 V N 5.498 125.515 119.914 0.171 0.000 2.398 84 V HA 0.523 4.643 4.120 -0.000 0.000 0.286 84 V C 0.261 176.424 176.094 0.116 0.000 1.026 84 V CA -0.542 61.836 62.300 0.131 0.000 0.868 84 V CB 1.215 33.124 31.823 0.143 0.000 0.982 84 V HN 0.655 nan 8.190 nan 0.000 0.443 85 I N 1.758 122.393 120.570 0.108 0.000 3.042 85 I HA 0.980 5.150 4.170 -0.000 0.000 0.310 85 I C 0.163 176.354 176.117 0.124 0.000 1.117 85 I CA -1.207 60.150 61.300 0.096 0.000 1.003 85 I CB 2.151 40.176 38.000 0.043 0.000 1.228 85 I HN 0.560 nan 8.210 nan 0.000 0.443 86 A N 2.634 125.501 122.820 0.077 0.000 2.425 86 A HA 0.342 4.662 4.320 -0.000 0.000 0.242 86 A C -0.402 177.135 177.584 -0.078 0.000 1.077 86 A CA -0.117 51.902 52.037 -0.031 0.000 0.781 86 A CB 0.068 19.031 19.000 -0.063 0.000 1.020 86 A HN 0.985 nan 8.150 nan 0.000 0.494 87 N N 0.000 118.596 118.700 -0.173 0.000 1.763 87 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 87 N CA 0.000 52.978 53.050 -0.120 0.000 0.885 87 N CB 0.000 38.431 38.487 -0.093 0.000 1.341 87 N HN 0.000 nan 8.380 nan 0.000 0.667