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 3l72_1_F DATA FIRST_RESID 10 DATA SEQUENCE GRLMDRIRKW YYNAAGFNKY GLMRDDTLYE DDDVKEALKR LPEDLYNERM DATA SEQUENCE FRIKRALDLS LKHRILPKEQ WVKYEEDKPY LEPYLKEVIR ERLEREAWNK DATA SEQUENCE K 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.910 174.900 0.017 0.000 0.946 10 G CA 0.000 45.108 45.100 0.012 0.000 0.502 11 R N 0.133 120.644 120.500 0.017 0.000 2.526 11 R HA 0.090 4.430 4.340 0.000 0.000 0.223 11 R C 1.942 178.254 176.300 0.020 0.000 1.250 11 R CA -0.177 55.936 56.100 0.023 0.000 1.227 11 R CB -0.293 30.021 30.300 0.023 0.000 1.109 11 R HN 0.329 nan 8.270 nan 0.000 0.499 12 L N 0.436 121.668 121.223 0.016 0.000 1.976 12 L HA -0.200 4.140 4.340 0.000 0.000 0.209 12 L C 1.992 178.878 176.870 0.025 0.000 1.071 12 L CA 1.861 56.708 54.840 0.011 0.000 0.746 12 L CB -0.225 41.837 42.059 0.004 0.000 0.890 12 L HN 0.188 nan 8.230 nan 0.000 0.432 13 M N -0.523 119.099 119.600 0.035 0.000 2.106 13 M HA -0.278 4.202 4.480 0.000 0.000 0.259 13 M C 2.153 178.493 176.300 0.067 0.000 1.068 13 M CA 1.904 57.237 55.300 0.054 0.000 1.100 13 M CB -1.579 31.055 32.600 0.057 0.000 1.351 13 M HN 0.506 nan 8.290 nan 0.000 0.404 14 D N -0.141 120.294 120.400 0.058 0.000 2.084 14 D HA -0.177 4.463 4.640 0.000 0.000 0.194 14 D C 2.063 178.362 176.300 -0.000 0.000 0.990 14 D CA 1.220 55.253 54.000 0.055 0.000 0.826 14 D CB 0.110 40.946 40.800 0.061 0.000 0.971 14 D HN 0.351 nan 8.370 nan 0.000 0.453 15 R N 0.148 120.655 120.500 0.011 0.000 2.094 15 R HA -0.156 4.184 4.340 0.000 0.000 0.239 15 R C 2.707 179.044 176.300 0.062 0.000 1.137 15 R CA 1.203 57.310 56.100 0.011 0.000 0.943 15 R CB -0.420 29.884 30.300 0.007 0.000 0.850 15 R HN 0.327 nan 8.270 nan 0.000 0.433 16 I N 0.463 121.086 120.570 0.088 0.000 2.069 16 I HA -0.351 3.820 4.170 0.000 0.000 0.237 16 I C 2.682 178.965 176.117 0.276 0.000 1.053 16 I CA 1.538 62.956 61.300 0.197 0.000 1.311 16 I CB -0.347 37.735 38.000 0.138 0.000 1.030 16 I HN 0.192 nan 8.210 nan 0.000 0.398 17 R N 0.594 121.191 120.500 0.161 0.000 2.113 17 R HA -0.268 4.072 4.340 0.000 0.000 0.244 17 R C 2.358 178.631 176.300 -0.045 0.000 1.142 17 R CA 1.878 58.078 56.100 0.166 0.000 0.953 17 R CB -0.508 29.912 30.300 0.200 0.000 0.860 17 R HN 0.346 nan 8.270 nan 0.000 0.438 18 K N -0.108 120.031 120.400 -0.434 0.000 2.097 18 K HA -0.214 4.106 4.320 0.000 0.000 0.206 18 K C 1.900 178.400 176.600 -0.166 0.000 1.049 18 K CA 1.503 57.291 56.287 -0.831 0.000 0.933 18 K CB -0.199 31.863 32.500 -0.730 0.000 0.717 18 K HN 0.210 nan 8.250 nan 0.000 0.442 19 W N 0.451 121.682 121.300 -0.114 0.000 2.381 19 W HA -0.267 4.393 4.660 -0.000 0.000 0.321 19 W C 1.914 178.451 176.519 0.029 0.000 1.196 19 W CA 1.745 59.079 57.345 -0.018 0.000 1.304 19 W CB -1.037 28.431 29.460 0.013 0.000 1.166 19 W HN 0.142 nan 8.180 nan 0.000 0.473 20 Y N 0.268 120.420 120.300 -0.246 0.000 2.139 20 Y HA -0.385 4.165 4.550 0.000 0.000 0.282 20 Y C 2.522 178.185 175.900 -0.395 0.000 1.179 20 Y CA 2.502 60.249 58.100 -0.588 0.000 1.161 20 Y CB -1.590 36.826 38.460 -0.073 0.000 0.970 20 Y HN 0.273 nan 8.280 nan 0.000 0.511 21 Y N 1.080 121.196 120.300 -0.307 0.000 2.081 21 Y HA -0.343 4.207 4.550 0.000 0.000 0.280 21 Y C 2.335 177.932 175.900 -0.505 0.000 1.163 21 Y CA 2.414 60.341 58.100 -0.288 0.000 1.135 21 Y CB -0.682 37.806 38.460 0.046 0.000 0.970 21 Y HN 0.168 nan 8.280 nan 0.000 0.498 22 N N 0.234 118.793 118.700 -0.235 0.000 2.331 22 N HA -0.116 4.624 4.740 0.000 0.000 0.180 22 N C 1.895 177.091 175.510 -0.524 0.000 1.019 22 N CA 1.030 53.907 53.050 -0.288 0.000 0.881 22 N CB -0.402 38.034 38.487 -0.085 0.000 0.972 22 N HN 0.535 nan 8.380 nan 0.000 0.435 23 A N 1.438 123.788 122.820 -0.784 0.000 1.858 23 A HA -0.016 4.304 4.320 0.000 0.000 0.216 23 A C 2.432 179.602 177.584 -0.691 0.000 1.190 23 A CA 1.927 53.462 52.037 -0.837 0.000 0.617 23 A CB -0.928 17.248 19.000 -1.373 0.000 0.827 23 A HN 0.288 nan 8.150 nan 0.000 0.443 24 A N -1.334 120.959 122.820 -0.878 0.000 1.892 24 A HA 0.242 4.562 4.320 0.000 0.000 0.218 24 A C 2.183 179.458 177.584 -0.514 0.000 1.188 24 A CA 2.105 53.750 52.037 -0.653 0.000 0.631 24 A CB -1.484 17.128 19.000 -0.647 0.000 0.822 24 A HN 2.183 nan 8.150 nan 0.000 0.447 25 G N -1.432 106.923 108.800 -0.741 0.000 2.298 25 G HA2 -0.265 3.695 3.960 0.000 0.000 0.287 25 G HA3 -0.265 3.695 3.960 0.000 0.000 0.287 25 G C 0.245 174.882 174.900 -0.438 0.000 1.075 25 G CA 0.572 45.289 45.100 -0.638 0.000 0.960 25 G HN 1.248 nan 8.290 nan 0.000 0.502 26 F N -0.507 119.257 119.950 -0.309 0.000 2.754 26 F HA 0.142 4.669 4.527 0.000 0.000 0.297 26 F C 1.816 177.561 175.800 -0.092 0.000 1.122 26 F CA 0.125 58.051 58.000 -0.123 0.000 1.400 26 F CB -0.550 38.350 39.000 -0.166 0.000 1.117 26 F HN 0.236 nan 8.300 nan 0.000 0.587 27 N N 2.095 120.596 118.700 -0.331 0.000 2.244 27 N HA -0.185 4.555 4.740 0.000 0.000 0.183 27 N C 1.247 176.624 175.510 -0.223 0.000 1.016 27 N CA 0.961 53.944 53.050 -0.111 0.000 0.866 27 N CB -0.561 37.865 38.487 -0.101 0.000 0.980 27 N HN 0.411 nan 8.380 nan 0.000 0.430 28 K N -0.051 119.982 120.400 -0.612 0.000 2.362 28 K HA -0.129 4.191 4.320 0.000 0.000 0.202 28 K C 0.756 176.988 176.600 -0.613 0.000 1.045 28 K CA 1.125 56.731 56.287 -1.135 0.000 0.936 28 K CB -0.194 31.545 32.500 -1.270 0.000 0.747 28 K HN 0.358 nan 8.250 nan 0.000 0.467 29 Y N -0.712 119.466 120.300 -0.204 0.000 2.449 29 Y HA 0.143 4.693 4.550 0.000 0.000 0.254 29 Y C 1.415 177.307 175.900 -0.013 0.000 1.140 29 Y CA 0.278 58.327 58.100 -0.084 0.000 1.272 29 Y CB 1.089 39.504 38.460 -0.075 0.000 1.114 29 Y HN 0.190 nan 8.280 nan 0.000 0.525 30 G N 0.779 109.670 108.800 0.152 0.000 2.136 30 G HA2 -0.268 3.692 3.960 0.000 0.000 0.242 30 G HA3 -0.268 3.692 3.960 0.000 0.000 0.242 30 G C -0.087 174.920 174.900 0.177 0.000 0.989 30 G CA -0.088 45.112 45.100 0.167 0.000 0.682 30 G HN 0.219 nan 8.290 nan 0.000 0.522 31 L N 0.653 122.006 121.223 0.217 0.000 2.375 31 L HA 0.605 4.945 4.340 0.000 0.000 0.271 31 L C 1.169 178.204 176.870 0.275 0.000 1.107 31 L CA -0.935 54.013 54.840 0.179 0.000 0.806 31 L CB 0.818 42.936 42.059 0.098 0.000 1.146 31 L HN 0.057 nan 8.230 nan 0.000 0.447 32 M N 1.346 121.051 119.600 0.174 0.000 2.371 32 M HA 0.255 4.735 4.480 0.000 0.000 0.301 32 M C 1.144 177.419 176.300 -0.041 0.000 1.173 32 M CA -0.118 55.309 55.300 0.211 0.000 1.020 32 M CB 0.909 33.632 32.600 0.206 0.000 1.490 32 M HN 0.575 nan 8.290 nan 0.000 0.485 33 R N 0.684 121.199 120.500 0.024 0.000 2.080 33 R HA -0.190 4.150 4.340 0.000 0.000 0.236 33 R C 0.906 176.981 176.300 -0.375 0.000 1.137 33 R CA 2.394 58.302 56.100 -0.321 0.000 0.943 33 R CB -0.111 30.236 30.300 0.078 0.000 0.846 33 R HN 0.631 nan 8.270 nan 0.000 0.431 34 D N 0.570 120.795 120.400 -0.292 0.000 2.265 34 D HA -0.130 4.510 4.640 0.000 0.000 0.208 34 D C 1.205 177.349 176.300 -0.259 0.000 0.977 34 D CA 1.079 54.860 54.000 -0.364 0.000 0.871 34 D CB -0.287 40.090 40.800 -0.704 0.000 0.925 34 D HN 0.306 nan 8.370 nan 0.000 0.485 35 D N -0.840 119.459 120.400 -0.169 0.000 2.264 35 D HA -0.091 4.549 4.640 0.000 0.000 0.208 35 D C 2.072 178.280 176.300 -0.153 0.000 0.966 35 D CA 1.211 55.177 54.000 -0.057 0.000 0.864 35 D CB -0.310 40.485 40.800 -0.009 0.000 0.933 35 D HN 0.350 nan 8.370 nan 0.000 0.499 36 T N -1.913 112.471 114.554 -0.284 0.000 3.100 36 T HA 0.107 4.457 4.350 0.000 0.000 0.253 36 T C 1.089 175.691 174.700 -0.162 0.000 1.118 36 T CA -0.277 61.658 62.100 -0.274 0.000 1.058 36 T CB -0.219 68.370 68.868 -0.465 0.000 0.953 36 T HN -0.026 nan 8.240 nan 0.000 0.515 37 L N 2.627 123.768 121.223 -0.137 0.000 2.559 37 L HA 0.147 4.487 4.340 0.000 0.000 0.282 37 L C 0.558 177.435 176.870 0.010 0.000 1.232 37 L CA -0.707 54.098 54.840 -0.060 0.000 0.885 37 L CB 0.046 42.060 42.059 -0.075 0.000 1.131 37 L HN 0.347 nan 8.230 nan 0.000 0.498 38 Y N 3.419 123.679 120.300 -0.068 0.000 2.511 38 Y HA -0.000 4.550 4.550 0.000 0.000 0.332 38 Y C 0.400 176.278 175.900 -0.037 0.000 1.177 38 Y CA -0.748 57.321 58.100 -0.051 0.000 1.422 38 Y CB 0.344 38.780 38.460 -0.040 0.000 1.271 38 Y HN 0.514 nan 8.280 nan 0.000 0.550 39 E N 5.909 125.826 120.200 -0.473 0.000 1.852 39 E HA 0.029 4.379 4.350 0.000 0.000 0.276 39 E C -0.322 175.824 176.600 -0.756 0.000 1.163 39 E CA -0.362 55.749 56.400 -0.481 0.000 1.117 39 E CB -0.325 29.237 29.700 -0.230 0.000 1.124 39 E HN 0.641 nan 8.360 nan 0.000 0.458 40 D N 0.812 120.759 120.400 -0.755 0.000 2.398 40 D HA -0.038 4.602 4.640 0.000 0.000 0.264 40 D C 0.582 176.740 176.300 -0.238 0.000 1.263 40 D CA -0.366 53.328 54.000 -0.509 0.000 1.037 40 D CB 0.668 41.310 40.800 -0.263 0.000 1.101 40 D HN -0.095 nan 8.370 nan 0.000 0.551 41 D N -0.686 119.636 120.400 -0.129 0.000 2.123 41 D HA -0.134 4.506 4.640 0.000 0.000 0.196 41 D C 1.437 177.701 176.300 -0.060 0.000 0.992 41 D CA 1.118 55.073 54.000 -0.076 0.000 0.833 41 D CB -0.193 40.583 40.800 -0.040 0.000 0.954 41 D HN 0.383 nan 8.370 nan 0.000 0.455 42 D N 0.086 120.455 120.400 -0.052 0.000 2.078 42 D HA -0.101 4.539 4.640 0.000 0.000 0.193 42 D C 2.371 178.651 176.300 -0.033 0.000 0.990 42 D CA 0.564 54.546 54.000 -0.029 0.000 0.827 42 D CB -0.493 40.297 40.800 -0.017 0.000 0.975 42 D HN 0.045 nan 8.370 nan 0.000 0.451 43 V N 1.898 121.776 119.914 -0.061 0.000 2.324 43 V HA -0.263 3.857 4.120 0.000 0.000 0.250 43 V C 2.439 178.504 176.094 -0.049 0.000 1.060 43 V CA 1.575 63.839 62.300 -0.060 0.000 1.042 43 V CB -0.390 31.369 31.823 -0.107 0.000 0.650 43 V HN 0.195 nan 8.190 nan 0.000 0.450 44 K N -0.205 120.153 120.400 -0.070 0.000 2.032 44 K HA -0.251 4.069 4.320 0.000 0.000 0.209 44 K C 2.192 178.774 176.600 -0.029 0.000 1.048 44 K CA 1.856 58.112 56.287 -0.052 0.000 0.927 44 K CB -0.296 32.166 32.500 -0.065 0.000 0.712 44 K HN 0.478 nan 8.250 nan 0.000 0.441 45 E N 1.112 121.299 120.200 -0.022 0.000 2.051 45 E HA -0.135 4.215 4.350 0.000 0.000 0.192 45 E C 1.822 178.431 176.600 0.014 0.000 0.991 45 E CA 1.589 57.984 56.400 -0.007 0.000 0.799 45 E CB -0.290 29.410 29.700 -0.001 0.000 0.748 45 E HN 0.241 nan 8.360 nan 0.000 0.449 46 A N 0.912 123.749 122.820 0.029 0.000 1.869 46 A HA -0.238 4.082 4.320 0.000 0.000 0.218 46 A C 2.394 179.985 177.584 0.010 0.000 1.203 46 A CA 2.077 54.153 52.037 0.064 0.000 0.638 46 A CB -1.184 17.852 19.000 0.060 0.000 0.831 46 A HN 0.370 nan 8.150 nan 0.000 0.450 47 L N -0.917 120.306 121.223 -0.000 0.000 2.081 47 L HA -0.257 4.083 4.340 0.000 0.000 0.212 47 L C 2.466 179.300 176.870 -0.060 0.000 1.080 47 L CA 1.957 56.805 54.840 0.012 0.000 0.754 47 L CB -0.523 41.585 42.059 0.082 0.000 0.893 47 L HN 0.387 nan 8.230 nan 0.000 0.433 48 K N -0.089 120.269 120.400 -0.068 0.000 2.362 48 K HA -0.107 4.213 4.320 0.000 0.000 0.200 48 K C 2.003 178.555 176.600 -0.079 0.000 1.046 48 K CA 0.892 57.110 56.287 -0.115 0.000 0.952 48 K CB -0.022 32.433 32.500 -0.075 0.000 0.753 48 K HN 0.353 nan 8.250 nan 0.000 0.466 49 R N 0.277 120.774 120.500 -0.006 0.000 2.280 49 R HA 0.167 4.507 4.340 0.000 0.000 0.195 49 R C 0.312 176.664 176.300 0.086 0.000 0.935 49 R CA -0.134 56.029 56.100 0.104 0.000 1.033 49 R CB 0.105 30.584 30.300 0.300 0.000 0.964 49 R HN 0.058 nan 8.270 nan 0.000 0.489 50 L N 2.814 123.954 121.223 -0.138 0.000 2.485 50 L HA 0.092 4.432 4.340 0.000 0.000 0.275 50 L C -1.997 174.846 176.870 -0.045 0.000 1.207 50 L CA -1.642 53.070 54.840 -0.214 0.000 0.855 50 L CB 0.050 42.014 42.059 -0.159 0.000 1.114 50 L HN -0.237 nan 8.230 nan 0.000 0.485 51 P HA 0.015 nan 4.420 nan 0.000 0.271 51 P C 0.372 177.689 177.300 0.028 0.000 1.216 51 P CA -0.188 62.933 63.100 0.035 0.000 0.771 51 P CB 0.795 32.531 31.700 0.059 0.000 0.864 52 E N 3.266 123.481 120.200 0.024 0.000 2.149 52 E HA -0.355 3.995 4.350 0.000 0.000 0.215 52 E C 1.102 177.746 176.600 0.074 0.000 1.055 52 E CA 2.763 59.193 56.400 0.051 0.000 0.870 52 E CB -0.505 29.212 29.700 0.028 0.000 0.764 52 E HN 0.639 nan 8.360 nan 0.000 0.463 53 D N 0.139 120.556 120.400 0.029 0.000 2.078 53 D HA -0.213 4.427 4.640 0.000 0.000 0.193 53 D C 2.156 178.435 176.300 -0.035 0.000 0.990 53 D CA 1.645 55.645 54.000 0.001 0.000 0.827 53 D CB -0.864 39.931 40.800 -0.009 0.000 0.975 53 D HN 0.367 nan 8.370 nan 0.000 0.451 54 L N -1.133 120.054 121.223 -0.059 0.000 2.129 54 L HA -0.214 4.126 4.340 0.000 0.000 0.212 54 L C 2.541 179.272 176.870 -0.232 0.000 1.087 54 L CA 1.337 56.071 54.840 -0.177 0.000 0.757 54 L CB -0.573 41.371 42.059 -0.190 0.000 0.896 54 L HN 0.132 nan 8.230 nan 0.000 0.434 55 Y N 0.998 121.176 120.300 -0.204 0.000 2.220 55 Y HA -0.173 4.377 4.550 0.000 0.000 0.291 55 Y C 2.518 178.348 175.900 -0.115 0.000 1.129 55 Y CA 1.486 59.484 58.100 -0.169 0.000 1.161 55 Y CB -0.175 38.218 38.460 -0.111 0.000 0.997 55 Y HN 0.172 nan 8.280 nan 0.000 0.522 56 N N 0.596 119.218 118.700 -0.130 0.000 2.188 56 N HA -0.148 4.592 4.740 0.000 0.000 0.184 56 N C 1.642 177.070 175.510 -0.137 0.000 1.018 56 N CA 1.611 54.569 53.050 -0.153 0.000 0.858 56 N CB -0.222 38.249 38.487 -0.026 0.000 0.989 56 N HN 0.581 nan 8.380 nan 0.000 0.426 57 E N 0.539 120.662 120.200 -0.127 0.000 2.072 57 E HA -0.118 4.232 4.350 0.000 0.000 0.191 57 E C 2.073 178.617 176.600 -0.093 0.000 0.985 57 E CA 0.531 56.886 56.400 -0.074 0.000 0.801 57 E CB 0.025 29.666 29.700 -0.098 0.000 0.750 57 E HN 0.217 nan 8.360 nan 0.000 0.452 58 R N 0.937 121.287 120.500 -0.251 0.000 2.092 58 R HA -0.155 4.185 4.340 0.000 0.000 0.231 58 R C 2.188 178.365 176.300 -0.206 0.000 1.119 58 R CA 1.354 57.306 56.100 -0.246 0.000 0.970 58 R CB -0.235 29.846 30.300 -0.365 0.000 0.864 58 R HN 0.175 nan 8.270 nan 0.000 0.440 59 M N 0.260 119.673 119.600 -0.311 0.000 2.059 59 M HA -0.163 4.317 4.480 0.000 0.000 0.259 59 M C 1.959 178.195 176.300 -0.107 0.000 1.072 59 M CA 1.785 56.921 55.300 -0.273 0.000 1.117 59 M CB -0.702 31.680 32.600 -0.364 0.000 1.320 59 M HN 0.204 nan 8.290 nan 0.000 0.408 60 F N 0.540 120.398 119.950 -0.153 0.000 2.095 60 F HA -0.196 4.331 4.527 0.000 0.000 0.298 60 F C 2.238 178.002 175.800 -0.060 0.000 1.104 60 F CA 1.866 59.813 58.000 -0.088 0.000 1.232 60 F CB -0.487 38.471 39.000 -0.070 0.000 0.987 60 F HN 0.095 nan 8.300 nan 0.000 0.475 61 R N 0.405 120.842 120.500 -0.106 0.000 2.113 61 R HA -0.230 4.110 4.340 0.000 0.000 0.244 61 R C 2.319 178.488 176.300 -0.219 0.000 1.142 61 R CA 2.348 58.358 56.100 -0.150 0.000 0.953 61 R CB -0.818 29.480 30.300 -0.004 0.000 0.860 61 R HN 0.399 nan 8.270 nan 0.000 0.438 62 I N 0.617 121.082 120.570 -0.174 0.000 2.090 62 I HA -0.310 3.860 4.170 0.000 0.000 0.236 62 I C 2.665 178.662 176.117 -0.200 0.000 1.064 62 I CA 1.282 62.485 61.300 -0.162 0.000 1.324 62 I CB -0.406 37.516 38.000 -0.131 0.000 1.044 62 I HN 0.183 nan 8.210 nan 0.000 0.399 63 K N 0.897 121.167 120.400 -0.216 0.000 2.173 63 K HA -0.263 4.057 4.320 0.000 0.000 0.207 63 K C 2.363 178.806 176.600 -0.260 0.000 1.046 63 K CA 1.472 57.639 56.287 -0.201 0.000 0.929 63 K CB -0.105 32.300 32.500 -0.158 0.000 0.720 63 K HN 0.181 nan 8.250 nan 0.000 0.453 64 R N 0.002 120.240 120.500 -0.436 0.000 2.062 64 R HA -0.091 4.249 4.340 0.000 0.000 0.231 64 R C 2.176 178.374 176.300 -0.170 0.000 1.136 64 R CA 1.395 57.246 56.100 -0.416 0.000 0.948 64 R CB -0.353 29.562 30.300 -0.641 0.000 0.845 64 R HN 0.288 nan 8.270 nan 0.000 0.430 65 A N 0.950 123.693 122.820 -0.129 0.000 1.972 65 A HA -0.101 4.219 4.320 0.000 0.000 0.219 65 A C 2.246 179.788 177.584 -0.070 0.000 1.169 65 A CA 0.997 53.025 52.037 -0.016 0.000 0.635 65 A CB -0.370 18.581 19.000 -0.082 0.000 0.810 65 A HN 0.279 nan 8.150 nan 0.000 0.446 66 L N -0.680 120.471 121.223 -0.120 0.000 2.072 66 L HA -0.140 4.200 4.340 0.000 0.000 0.205 66 L C 2.446 179.267 176.870 -0.080 0.000 1.079 66 L CA 1.583 56.353 54.840 -0.116 0.000 0.752 66 L CB -0.577 41.416 42.059 -0.111 0.000 0.906 66 L HN 0.481 nan 8.230 nan 0.000 0.436 67 D N 0.560 120.917 120.400 -0.071 0.000 2.218 67 D HA -0.172 4.468 4.640 0.000 0.000 0.204 67 D C 2.226 178.512 176.300 -0.023 0.000 0.976 67 D CA 1.032 55.003 54.000 -0.048 0.000 0.853 67 D CB 0.281 41.053 40.800 -0.048 0.000 0.939 67 D HN 0.315 nan 8.370 nan 0.000 0.481 68 L N -0.006 121.223 121.223 0.010 0.000 2.023 68 L HA -0.115 4.225 4.340 0.000 0.000 0.205 68 L C 2.802 179.705 176.870 0.056 0.000 1.073 68 L CA 0.773 55.651 54.840 0.062 0.000 0.745 68 L CB -0.561 41.595 42.059 0.163 0.000 0.900 68 L HN -0.018 nan 8.230 nan 0.000 0.435 69 S N 0.230 115.969 115.700 0.066 0.000 2.400 69 S HA -0.177 4.293 4.470 0.000 0.000 0.232 69 S C 1.890 176.339 174.600 -0.253 0.000 1.025 69 S CA 1.685 59.857 58.200 -0.047 0.000 0.993 69 S CB -0.273 62.853 63.200 -0.123 0.000 0.808 69 S HN 0.385 nan 8.310 nan 0.000 0.478 70 L N 0.470 121.589 121.223 -0.173 0.000 2.109 70 L HA 0.155 4.495 4.340 0.000 0.000 0.207 70 L C 1.858 178.619 176.870 -0.182 0.000 1.086 70 L CA 1.762 56.490 54.840 -0.187 0.000 0.760 70 L CB -0.694 41.312 42.059 -0.088 0.000 0.910 70 L HN 0.013 nan 8.230 nan 0.000 0.437 71 K N -1.690 118.655 120.400 -0.092 0.000 2.365 71 K HA -0.035 4.285 4.320 0.000 0.000 0.199 71 K C -0.099 176.551 176.600 0.084 0.000 1.045 71 K CA 0.691 56.981 56.287 0.005 0.000 0.962 71 K CB -0.206 32.305 32.500 0.020 0.000 0.759 71 K HN 0.426 nan 8.250 nan 0.000 0.469 72 H N -0.075 119.017 119.070 0.037 0.000 2.931 72 H HA -0.120 4.436 4.556 0.000 0.000 0.290 72 H C -0.271 175.067 175.328 0.017 0.000 1.264 72 H CA 0.549 56.617 56.048 0.034 0.000 1.140 72 H CB -0.888 28.887 29.762 0.021 0.000 1.343 72 H HN 0.141 nan 8.280 nan 0.000 0.403 73 R N -0.096 120.445 120.500 0.069 0.000 3.076 73 R HA 0.787 5.127 4.340 0.000 0.000 0.239 73 R C 1.079 177.322 176.300 -0.094 0.000 1.392 73 R CA -0.348 55.760 56.100 0.014 0.000 1.044 73 R CB 1.649 31.964 30.300 0.025 0.000 1.389 73 R HN 0.273 nan 8.270 nan 0.000 0.498 74 I N -2.904 117.595 120.570 -0.118 0.000 3.458 74 I HA 0.489 4.659 4.170 0.000 0.000 0.316 74 I C -0.883 175.215 176.117 -0.032 0.000 1.202 74 I CA -1.221 59.927 61.300 -0.254 0.000 0.929 74 I CB 1.390 39.156 38.000 -0.390 0.000 1.340 74 I HN 0.169 nan 8.210 nan 0.000 0.481 75 L N 1.153 122.406 121.223 0.049 0.000 2.421 75 L HA 0.522 4.862 4.340 0.000 0.000 0.263 75 L C -2.331 174.798 176.870 0.432 0.000 1.122 75 L CA -1.626 53.354 54.840 0.234 0.000 0.804 75 L CB 0.740 42.976 42.059 0.295 0.000 1.150 75 L HN 0.328 nan 8.230 nan 0.000 0.457 76 P HA 0.043 nan 4.420 nan 0.000 0.275 76 P C 0.145 177.211 177.300 -0.390 0.000 1.227 76 P CA -0.341 62.750 63.100 -0.015 0.000 0.781 76 P CB 0.707 32.381 31.700 -0.043 0.000 0.906 77 K N 2.904 122.788 120.400 -0.860 0.000 2.148 77 K HA -0.330 3.990 4.320 0.000 0.000 0.213 77 K C 1.080 177.085 176.600 -0.991 0.000 1.050 77 K CA 2.233 57.485 56.287 -1.724 0.000 0.932 77 K CB -0.125 31.728 32.500 -1.078 0.000 0.717 77 K HN 0.415 nan 8.250 nan 0.000 0.462 78 E N 0.359 120.272 120.200 -0.477 0.000 2.085 78 E HA -0.209 4.141 4.350 0.000 0.000 0.194 78 E C 1.960 178.488 176.600 -0.120 0.000 0.994 78 E CA 1.663 57.924 56.400 -0.232 0.000 0.801 78 E CB -0.051 29.568 29.700 -0.134 0.000 0.743 78 E HN 0.465 nan 8.360 nan 0.000 0.453 79 Q N -0.708 119.052 119.800 -0.066 0.000 2.403 79 Q HA -0.021 4.319 4.340 0.000 0.000 0.203 79 Q C -0.456 175.706 176.000 0.270 0.000 0.932 79 Q CA -0.251 55.613 55.803 0.102 0.000 0.945 79 Q CB 0.240 29.056 28.738 0.130 0.000 1.045 79 Q HN 0.233 nan 8.270 nan 0.000 0.511 80 W N 1.166 122.477 121.300 0.018 0.000 2.223 80 W HA 0.052 4.712 4.660 0.000 0.000 0.334 80 W C 0.314 176.873 176.519 0.067 0.000 1.334 80 W CA -1.249 56.112 57.345 0.027 0.000 1.246 80 W CB -0.150 29.310 29.460 0.001 0.000 1.184 80 W HN -0.245 nan 8.180 nan 0.000 0.563 81 V N 4.734 124.836 119.914 0.314 0.000 2.763 81 V HA -0.026 4.094 4.120 0.000 0.000 0.306 81 V C 0.606 176.874 176.094 0.289 0.000 1.059 81 V CA -0.316 62.145 62.300 0.269 0.000 1.138 81 V CB -0.068 31.938 31.823 0.305 0.000 0.940 81 V HN 0.307 nan 8.190 nan 0.000 0.489 82 K N 3.772 124.282 120.400 0.184 0.000 2.185 82 K HA 0.245 4.565 4.320 0.000 0.000 0.269 82 K C 0.547 177.109 176.600 -0.062 0.000 0.987 82 K CA -0.658 55.703 56.287 0.123 0.000 0.865 82 K CB 1.186 33.739 32.500 0.088 0.000 1.090 82 K HN 0.616 nan 8.250 nan 0.000 0.450 83 Y N 3.367 123.420 120.300 -0.412 0.000 2.144 83 Y HA -0.347 4.203 4.550 -0.000 0.000 0.277 83 Y C 1.722 177.350 175.900 -0.454 0.000 1.229 83 Y CA 2.424 59.981 58.100 -0.905 0.000 1.144 83 Y CB 0.188 38.273 38.460 -0.625 0.000 0.953 83 Y HN 0.679 nan 8.280 nan 0.000 0.515 84 E N -0.380 119.639 120.200 -0.300 0.000 2.474 84 E HA -0.012 4.338 4.350 0.000 0.000 0.195 84 E C 0.679 177.177 176.600 -0.169 0.000 1.039 84 E CA 0.608 56.833 56.400 -0.292 0.000 0.881 84 E CB -0.137 29.520 29.700 -0.071 0.000 0.970 84 E HN 0.716 nan 8.360 nan 0.000 0.486 85 E N 1.151 121.281 120.200 -0.117 0.000 2.538 85 E HA 0.043 4.393 4.350 0.000 0.000 0.207 85 E C -0.172 176.423 176.600 -0.008 0.000 1.002 85 E CA -0.212 56.167 56.400 -0.035 0.000 0.952 85 E CB 0.442 30.150 29.700 0.014 0.000 1.031 85 E HN 0.137 nan 8.360 nan 0.000 0.476 86 D N 2.967 123.332 120.400 -0.059 0.000 2.339 86 D HA 0.003 4.643 4.640 0.000 0.000 0.256 86 D C -0.422 175.893 176.300 0.025 0.000 1.214 86 D CA -0.113 53.910 54.000 0.037 0.000 0.877 86 D CB 0.644 41.483 40.800 0.066 0.000 1.111 86 D HN 0.033 nan 8.370 nan 0.000 0.478 87 K N 3.975 124.428 120.400 0.087 0.000 2.262 87 K HA 0.366 4.686 4.320 0.000 0.000 0.282 87 K C -2.285 174.364 176.600 0.082 0.000 1.066 87 K CA -1.624 54.718 56.287 0.092 0.000 0.901 87 K CB 1.341 33.921 32.500 0.133 0.000 1.089 87 K HN 0.127 nan 8.250 nan 0.000 0.476 88 P HA -0.029 nan 4.420 nan 0.000 0.230 88 P C -0.270 176.991 177.300 -0.065 0.000 1.791 88 P CA -0.422 62.626 63.100 -0.087 0.000 1.020 88 P CB -0.412 31.262 31.700 -0.043 0.000 1.977 89 Y N 0.577 120.896 120.300 0.031 0.000 2.293 89 Y HA -0.058 4.492 4.550 0.000 0.000 0.291 89 Y C 1.641 177.549 175.900 0.012 0.000 1.137 89 Y CA 0.693 58.811 58.100 0.029 0.000 1.202 89 Y CB -1.107 37.349 38.460 -0.007 0.000 0.990 89 Y HN 0.065 nan 8.280 nan 0.000 0.537 90 L N 0.627 121.662 121.223 -0.312 0.000 2.354 90 L HA 0.106 4.446 4.340 0.000 0.000 0.212 90 L C 2.349 179.237 176.870 0.031 0.000 1.091 90 L CA 1.169 55.950 54.840 -0.098 0.000 0.828 90 L CB -0.706 41.233 42.059 -0.200 0.000 0.973 90 L HN 0.345 nan 8.230 nan 0.000 0.461 91 E N -0.046 120.137 120.200 -0.029 0.000 2.114 91 E HA -0.243 4.107 4.350 0.000 0.000 0.199 91 E C -0.643 176.010 176.600 0.089 0.000 1.008 91 E CA 1.703 58.114 56.400 0.019 0.000 0.810 91 E CB -0.633 29.061 29.700 -0.010 0.000 0.739 91 E HN 0.397 nan 8.360 nan 0.000 0.456 92 P HA -0.152 nan 4.420 nan 0.000 0.215 92 P C 0.655 178.017 177.300 0.103 0.000 1.157 92 P CA 1.302 64.466 63.100 0.107 0.000 0.863 92 P CB -0.141 31.627 31.700 0.114 0.000 0.787 93 Y N -0.756 119.555 120.300 0.018 0.000 2.089 93 Y HA -0.147 4.403 4.550 -0.000 0.000 0.282 93 Y C 2.339 178.242 175.900 0.006 0.000 1.139 93 Y CA 0.850 58.961 58.100 0.018 0.000 1.123 93 Y CB -1.643 36.839 38.460 0.036 0.000 0.980 93 Y HN -0.173 nan 8.280 nan 0.000 0.493 94 L N 0.818 122.157 121.223 0.194 0.000 2.021 94 L HA -0.276 4.064 4.340 0.000 0.000 0.215 94 L C 2.029 178.932 176.870 0.056 0.000 1.074 94 L CA 1.948 56.841 54.840 0.088 0.000 0.760 94 L CB -0.759 41.326 42.059 0.043 0.000 0.889 94 L HN 0.130 nan 8.230 nan 0.000 0.433 95 K N -0.921 119.508 120.400 0.050 0.000 2.097 95 K HA -0.236 4.084 4.320 0.000 0.000 0.206 95 K C 2.046 178.657 176.600 0.018 0.000 1.049 95 K CA 1.468 57.771 56.287 0.028 0.000 0.933 95 K CB -0.100 32.413 32.500 0.022 0.000 0.717 95 K HN 0.368 nan 8.250 nan 0.000 0.442 96 E N 0.796 121.004 120.200 0.014 0.000 2.031 96 E HA -0.145 4.205 4.350 0.000 0.000 0.193 96 E C 1.782 178.385 176.600 0.005 0.000 0.994 96 E CA 1.241 57.639 56.400 -0.004 0.000 0.800 96 E CB -0.227 29.454 29.700 -0.031 0.000 0.752 96 E HN -0.021 nan 8.360 nan 0.000 0.447 97 V N 1.034 120.961 119.914 0.023 0.000 2.278 97 V HA -0.310 3.810 4.120 0.000 0.000 0.251 97 V C 2.451 178.552 176.094 0.011 0.000 1.062 97 V CA 2.159 64.470 62.300 0.020 0.000 1.038 97 V CB -0.522 31.321 31.823 0.032 0.000 0.646 97 V HN 0.356 nan 8.190 nan 0.000 0.447 98 I N -1.129 119.450 120.570 0.015 0.000 2.315 98 I HA -0.208 3.962 4.170 0.000 0.000 0.248 98 I C 2.756 178.881 176.117 0.012 0.000 1.117 98 I CA 1.339 62.647 61.300 0.013 0.000 1.404 98 I CB -0.442 37.568 38.000 0.015 0.000 1.071 98 I HN 0.216 nan 8.210 nan 0.000 0.419 99 R N 0.913 121.419 120.500 0.009 0.000 2.070 99 R HA -0.181 4.159 4.340 0.000 0.000 0.232 99 R C 2.232 178.536 176.300 0.006 0.000 1.138 99 R CA 1.738 57.843 56.100 0.008 0.000 0.936 99 R CB -0.270 30.031 30.300 0.002 0.000 0.839 99 R HN 0.381 nan 8.270 nan 0.000 0.429 100 E N -0.140 120.058 120.200 -0.004 0.000 2.086 100 E HA -0.290 4.060 4.350 0.000 0.000 0.200 100 E C 2.152 178.748 176.600 -0.008 0.000 1.012 100 E CA 1.433 57.824 56.400 -0.015 0.000 0.812 100 E CB -0.167 29.520 29.700 -0.021 0.000 0.743 100 E HN 0.226 nan 8.360 nan 0.000 0.453 101 R N 0.703 121.203 120.500 0.000 0.000 2.070 101 R HA -0.145 4.195 4.340 0.000 0.000 0.233 101 R C 2.486 178.798 176.300 0.021 0.000 1.137 101 R CA 1.191 57.295 56.100 0.007 0.000 0.945 101 R CB -0.311 29.994 30.300 0.008 0.000 0.845 101 R HN 0.166 nan 8.270 nan 0.000 0.430 102 L N 0.650 121.887 121.223 0.024 0.000 2.127 102 L HA -0.219 4.121 4.340 0.000 0.000 0.211 102 L C 2.614 179.517 176.870 0.054 0.000 1.089 102 L CA 1.695 56.556 54.840 0.036 0.000 0.757 102 L CB -0.495 41.583 42.059 0.031 0.000 0.899 102 L HN 0.432 nan 8.230 nan 0.000 0.434 103 E N 0.483 120.713 120.200 0.049 0.000 2.001 103 E HA -0.237 4.113 4.350 0.000 0.000 0.195 103 E C 2.342 179.007 176.600 0.108 0.000 1.002 103 E CA 1.163 57.609 56.400 0.077 0.000 0.819 103 E CB -0.004 29.715 29.700 0.032 0.000 0.769 103 E HN 0.321 nan 8.360 nan 0.000 0.454 104 R N 0.538 121.064 120.500 0.043 0.000 2.133 104 R HA -0.233 4.107 4.340 0.000 0.000 0.245 104 R C 2.526 178.894 176.300 0.114 0.000 1.137 104 R CA 2.054 58.180 56.100 0.043 0.000 0.947 104 R CB -0.596 29.701 30.300 -0.006 0.000 0.865 104 R HN 0.381 nan 8.270 nan 0.000 0.437 105 E N 0.266 120.513 120.200 0.080 0.000 2.048 105 E HA -0.266 4.084 4.350 0.000 0.000 0.202 105 E C 2.119 178.780 176.600 0.101 0.000 1.021 105 E CA 1.662 58.108 56.400 0.077 0.000 0.825 105 E CB -0.196 29.535 29.700 0.052 0.000 0.756 105 E HN 0.441 nan 8.360 nan 0.000 0.454 106 A N 1.190 124.076 122.820 0.109 0.000 1.902 106 A HA -0.200 4.120 4.320 0.000 0.000 0.217 106 A C 1.931 179.598 177.584 0.137 0.000 1.181 106 A CA 1.240 53.338 52.037 0.101 0.000 0.623 106 A CB -1.003 18.052 19.000 0.091 0.000 0.818 106 A HN 0.619 nan 8.150 nan 0.000 0.443 107 W N 1.488 122.788 121.300 0.000 0.000 2.374 107 W HA -0.133 4.527 4.660 0.000 0.000 0.288 107 W C 1.271 177.790 176.519 -0.000 0.000 1.218 107 W CA 1.754 59.099 57.345 -0.000 0.000 1.245 107 W CB -0.395 29.064 29.460 -0.001 0.000 1.126 107 W HN 0.430 nan 8.180 nan 0.000 0.545 108 N N 0.556 119.424 118.700 0.281 0.000 2.457 108 N HA -0.103 4.637 4.740 0.000 0.000 0.180 108 N C 1.487 177.038 175.510 0.069 0.000 1.050 108 N CA 0.991 54.150 53.050 0.181 0.000 0.906 108 N CB -0.149 38.425 38.487 0.145 0.000 0.968 108 N HN 0.332 nan 8.380 nan 0.000 0.445 109 K N 1.233 121.656 120.400 0.039 0.000 2.116 109 K HA -0.017 4.303 4.320 0.000 0.000 0.203 109 K C 1.183 177.762 176.600 -0.036 0.000 1.052 109 K CA 0.261 56.551 56.287 0.005 0.000 0.952 109 K CB 0.180 32.683 32.500 0.006 0.000 0.729 109 K HN 0.106 nan 8.250 nan 0.000 0.446 110 K N 0.000 120.350 120.400 -0.083 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.184 56.287 -0.172 0.000 0.838 110 K CB 0.000 32.281 32.500 -0.365 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543