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 1vke_1_B DATA FIRST_RESID 21 DATA SEQUENCE GTLNTKRFFN LDSAVYRPGK LDVKTKELMG LVASTVLRCD DCIRYHLVRC DATA SEQUENCE VQEGASDEEI FEALDIALVV GGSIVIPHLR RAVGFLEELR EMEKNGETIS DATA SEQUENCE L 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 21 G C 0.000 174.877 174.900 -0.038 0.000 0.946 21 G CA 0.000 45.068 45.100 -0.054 0.000 0.502 22 T N -1.832 112.708 114.554 -0.024 0.000 2.883 22 T HA 0.607 4.955 4.350 -0.003 0.000 0.284 22 T C 1.332 176.033 174.700 0.000 0.000 1.041 22 T CA -0.318 61.777 62.100 -0.008 0.000 1.007 22 T CB 1.451 70.322 68.868 0.005 0.000 1.220 22 T HN 0.381 nan 8.240 nan 0.000 0.552 23 L N 0.785 122.014 121.223 0.010 0.000 2.083 23 L HA -0.072 4.266 4.340 -0.003 0.000 0.209 23 L C 2.594 179.492 176.870 0.046 0.000 1.083 23 L CA 1.206 56.058 54.840 0.021 0.000 0.752 23 L CB -0.528 41.542 42.059 0.019 0.000 0.899 23 L HN 0.633 nan 8.230 nan 0.000 0.433 24 N N -0.876 117.855 118.700 0.053 0.000 2.188 24 N HA -0.137 4.601 4.740 -0.003 0.000 0.184 24 N C 1.775 177.369 175.510 0.141 0.000 1.018 24 N CA 1.863 54.965 53.050 0.086 0.000 0.858 24 N CB -0.527 38.001 38.487 0.069 0.000 0.989 24 N HN 0.332 nan 8.380 nan 0.000 0.426 25 T N 1.599 116.217 114.554 0.107 0.000 2.708 25 T HA -0.080 4.269 4.350 -0.003 0.000 0.266 25 T C 1.862 176.692 174.700 0.218 0.000 1.037 25 T CA 1.121 63.315 62.100 0.156 0.000 1.146 25 T CB -0.055 68.829 68.868 0.027 0.000 0.865 25 T HN 0.307 nan 8.240 nan 0.000 0.435 26 K N 0.894 121.345 120.400 0.084 0.000 2.026 26 K HA -0.031 4.287 4.320 -0.003 0.000 0.208 26 K C 2.678 179.375 176.600 0.162 0.000 1.048 26 K CA 1.092 57.420 56.287 0.069 0.000 0.929 26 K CB -0.173 32.334 32.500 0.013 0.000 0.713 26 K HN 0.246 nan 8.250 nan 0.000 0.439 27 R N -0.093 120.494 120.500 0.145 0.000 2.096 27 R HA -0.140 4.198 4.340 -0.003 0.000 0.235 27 R C 2.230 178.621 176.300 0.153 0.000 1.127 27 R CA 1.505 57.678 56.100 0.122 0.000 0.968 27 R CB -0.369 29.986 30.300 0.092 0.000 0.861 27 R HN 0.174 nan 8.270 nan 0.000 0.440 28 F N 0.451 120.483 119.950 0.137 0.000 2.102 28 F HA -0.166 4.361 4.527 0.001 0.000 0.298 28 F C 1.687 177.568 175.800 0.134 0.000 1.105 28 F CA 1.352 59.424 58.000 0.121 0.000 1.239 28 F CB -0.217 38.860 39.000 0.128 0.000 0.991 28 F HN -0.150 nan 8.300 nan 0.000 0.474 29 F N 0.995 121.086 119.950 0.235 0.000 2.171 29 F HA -0.208 4.316 4.527 -0.005 0.000 0.300 29 F C 2.287 178.088 175.800 0.001 0.000 1.090 29 F CA 1.414 59.493 58.000 0.131 0.000 1.293 29 F CB -1.131 37.940 39.000 0.118 0.000 1.013 29 F HN 0.004 nan 8.300 nan 0.000 0.486 30 N N 0.295 119.100 118.700 0.175 0.000 2.120 30 N HA -0.138 4.600 4.740 -0.003 0.000 0.188 30 N C 2.063 177.566 175.510 -0.012 0.000 1.024 30 N CA 1.076 54.170 53.050 0.074 0.000 0.852 30 N CB -0.644 37.880 38.487 0.062 0.000 1.003 30 N HN 0.272 nan 8.380 nan 0.000 0.424 31 L N 0.539 121.701 121.223 -0.102 0.000 2.093 31 L HA -0.154 4.184 4.340 -0.003 0.000 0.208 31 L C 2.035 178.772 176.870 -0.222 0.000 1.085 31 L CA 1.056 55.784 54.840 -0.187 0.000 0.755 31 L CB -0.381 41.515 42.059 -0.273 0.000 0.904 31 L HN 0.066 nan 8.230 nan 0.000 0.435 32 D N -0.420 119.796 120.400 -0.307 0.000 2.123 32 D HA -0.177 4.461 4.640 -0.003 0.000 0.196 32 D C 2.224 178.565 176.300 0.069 0.000 0.992 32 D CA 1.550 55.446 54.000 -0.174 0.000 0.833 32 D CB 0.164 40.823 40.800 -0.234 0.000 0.954 32 D HN 0.099 nan 8.370 nan 0.000 0.455 33 S N -0.465 115.267 115.700 0.054 0.000 2.368 33 S HA -0.073 4.395 4.470 -0.003 0.000 0.224 33 S C 2.102 176.787 174.600 0.143 0.000 1.029 33 S CA 1.023 59.306 58.200 0.137 0.000 0.988 33 S CB -0.451 62.808 63.200 0.097 0.000 0.838 33 S HN 0.463 nan 8.310 nan 0.000 0.462 34 A N 1.578 124.425 122.820 0.045 0.000 1.940 34 A HA -0.086 4.232 4.320 -0.003 0.000 0.219 34 A C 2.348 179.916 177.584 -0.027 0.000 1.176 34 A CA 1.749 53.792 52.037 0.011 0.000 0.631 34 A CB -1.054 17.932 19.000 -0.024 0.000 0.814 34 A HN 0.589 nan 8.150 nan 0.000 0.446 35 V N -4.324 115.523 119.914 -0.112 0.000 3.078 35 V HA -0.122 3.996 4.120 -0.003 0.000 0.265 35 V C 1.738 177.600 176.094 -0.387 0.000 1.122 35 V CA 1.428 63.564 62.300 -0.274 0.000 1.141 35 V CB -1.383 30.207 31.823 -0.389 0.000 0.735 35 V HN 0.540 nan 8.190 nan 0.000 0.498 36 Y N 0.305 120.620 120.300 0.024 0.000 2.458 36 Y HA 0.441 4.988 4.550 -0.004 0.000 0.256 36 Y C 1.616 177.542 175.900 0.042 0.000 1.159 36 Y CA -0.878 57.253 58.100 0.051 0.000 1.261 36 Y CB -0.004 38.526 38.460 0.116 0.000 1.119 36 Y HN 0.183 nan 8.280 nan 0.000 0.524 37 R N 1.975 122.547 120.500 0.120 0.000 2.679 37 R HA 0.133 4.471 4.340 -0.003 0.000 0.269 37 R C -2.393 173.938 176.300 0.052 0.000 1.076 37 R CA -1.680 54.470 56.100 0.082 0.000 1.160 37 R CB -0.369 29.962 30.300 0.052 0.000 1.054 37 R HN -0.059 nan 8.270 nan 0.000 0.507 38 P HA 0.054 nan 4.420 nan 0.000 0.268 38 P C -0.450 176.858 177.300 0.013 0.000 1.205 38 P CA 0.085 63.203 63.100 0.030 0.000 0.771 38 P CB 1.182 32.898 31.700 0.027 0.000 0.858 39 G N 2.336 111.140 108.800 0.006 0.000 3.187 39 G HA2 0.176 4.134 3.960 -0.003 0.000 0.175 39 G HA3 0.176 4.134 3.960 -0.003 0.000 0.175 39 G C 0.521 175.420 174.900 -0.002 0.000 1.112 39 G CA -0.344 44.755 45.100 -0.002 0.000 0.821 39 G HN 0.189 nan 8.290 nan 0.000 0.636 40 K N -0.283 120.113 120.400 -0.006 0.000 2.211 40 K HA 0.148 4.466 4.320 -0.003 0.000 0.203 40 K C 0.934 177.532 176.600 -0.003 0.000 1.050 40 K CA 0.373 56.657 56.287 -0.005 0.000 0.945 40 K CB -0.390 32.105 32.500 -0.008 0.000 0.732 40 K HN 0.231 nan 8.250 nan 0.000 0.451 41 L N 2.937 124.157 121.223 -0.004 0.000 2.292 41 L HA 0.081 4.419 4.340 -0.003 0.000 0.284 41 L C 0.253 177.129 176.870 0.011 0.000 1.065 41 L CA -0.941 53.899 54.840 0.001 0.000 0.806 41 L CB 0.948 43.005 42.059 -0.004 0.000 1.175 41 L HN 0.107 nan 8.230 nan 0.000 0.431 42 D N 2.058 122.467 120.400 0.015 0.000 2.377 42 D HA 0.091 4.729 4.640 -0.003 0.000 0.245 42 D C 0.928 177.251 176.300 0.039 0.000 1.196 42 D CA -0.655 53.359 54.000 0.023 0.000 0.962 42 D CB 1.039 41.849 40.800 0.017 0.000 1.127 42 D HN 0.150 nan 8.370 nan 0.000 0.471 43 V N 0.330 120.272 119.914 0.047 0.000 2.343 43 V HA -0.239 3.879 4.120 -0.003 0.000 0.247 43 V C 2.516 178.652 176.094 0.071 0.000 1.051 43 V CA 2.148 64.493 62.300 0.074 0.000 1.036 43 V CB -0.918 30.947 31.823 0.070 0.000 0.654 43 V HN 0.709 nan 8.190 nan 0.000 0.451 44 K N -0.004 120.420 120.400 0.040 0.000 2.044 44 K HA -0.233 4.085 4.320 -0.003 0.000 0.210 44 K C 2.188 178.810 176.600 0.038 0.000 1.049 44 K CA 2.223 58.527 56.287 0.029 0.000 0.927 44 K CB -0.379 32.128 32.500 0.011 0.000 0.713 44 K HN 0.498 nan 8.250 nan 0.000 0.443 45 T N 1.316 115.891 114.554 0.035 0.000 2.708 45 T HA -0.111 4.237 4.350 -0.003 0.000 0.266 45 T C 1.648 176.380 174.700 0.052 0.000 1.037 45 T CA 1.543 63.662 62.100 0.033 0.000 1.146 45 T CB -0.082 68.799 68.868 0.021 0.000 0.865 45 T HN 0.334 nan 8.240 nan 0.000 0.435 46 K N 0.772 121.221 120.400 0.082 0.000 2.057 46 K HA -0.084 4.234 4.320 -0.003 0.000 0.207 46 K C 2.406 179.151 176.600 0.242 0.000 1.049 46 K CA 0.991 57.362 56.287 0.141 0.000 0.931 46 K CB -0.068 32.530 32.500 0.164 0.000 0.714 46 K HN 0.308 nan 8.250 nan 0.000 0.440 47 E N 1.016 121.331 120.200 0.192 0.000 2.150 47 E HA -0.114 4.234 4.350 -0.003 0.000 0.193 47 E C 2.144 178.766 176.600 0.037 0.000 0.985 47 E CA 0.765 57.239 56.400 0.123 0.000 0.814 47 E CB -0.121 29.630 29.700 0.085 0.000 0.752 47 E HN 0.304 nan 8.360 nan 0.000 0.466 48 L N 0.308 121.554 121.223 0.039 0.000 2.093 48 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 48 L C 2.558 179.430 176.870 0.004 0.000 1.085 48 L CA 0.778 55.631 54.840 0.021 0.000 0.755 48 L CB -0.346 41.726 42.059 0.021 0.000 0.904 48 L HN 0.134 nan 8.230 nan 0.000 0.435 49 M N -0.594 119.014 119.600 0.014 0.000 2.117 49 M HA -0.104 4.375 4.480 -0.003 0.000 0.262 49 M C 2.445 178.721 176.300 -0.039 0.000 1.065 49 M CA 1.840 57.140 55.300 0.000 0.000 1.114 49 M CB -1.796 30.809 32.600 0.009 0.000 1.361 49 M HN 0.320 nan 8.290 nan 0.000 0.408 50 G N 0.656 109.405 108.800 -0.084 0.000 2.440 50 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.218 50 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.218 50 G C 1.582 176.220 174.900 -0.436 0.000 1.154 50 G CA 0.892 45.723 45.100 -0.447 0.000 0.767 50 G HN 0.384 nan 8.290 nan 0.000 0.552 51 L N 0.745 121.831 121.223 -0.229 0.000 2.012 51 L HA -0.050 4.288 4.340 -0.003 0.000 0.210 51 L C 2.959 179.837 176.870 0.013 0.000 1.073 51 L CA 1.569 56.407 54.840 -0.004 0.000 0.748 51 L CB -0.618 41.474 42.059 0.056 0.000 0.891 51 L HN 0.095 nan 8.230 nan 0.000 0.431 52 V N 0.011 119.925 119.914 -0.001 0.000 2.295 52 V HA -0.297 3.821 4.120 -0.003 0.000 0.246 52 V C 2.792 178.889 176.094 0.004 0.000 1.049 52 V CA 1.686 63.993 62.300 0.012 0.000 1.024 52 V CB -1.359 30.469 31.823 0.009 0.000 0.648 52 V HN 0.624 nan 8.190 nan 0.000 0.447 53 A N -0.414 122.401 122.820 -0.009 0.000 1.902 53 A HA -0.218 4.100 4.320 -0.003 0.000 0.217 53 A C 2.476 180.066 177.584 0.009 0.000 1.181 53 A CA 2.324 54.360 52.037 -0.001 0.000 0.623 53 A CB -0.747 18.253 19.000 0.000 0.000 0.818 53 A HN 0.511 nan 8.150 nan 0.000 0.443 54 S N -0.579 115.137 115.700 0.027 0.000 2.399 54 S HA -0.110 4.358 4.470 -0.003 0.000 0.231 54 S C 1.990 176.598 174.600 0.013 0.000 1.022 54 S CA 1.747 59.981 58.200 0.057 0.000 0.983 54 S CB -0.409 62.886 63.200 0.159 0.000 0.803 54 S HN 0.720 nan 8.310 nan 0.000 0.480 55 T N 2.062 116.626 114.554 0.017 0.000 2.809 55 T HA -0.043 4.305 4.350 -0.003 0.000 0.260 55 T C 2.175 176.853 174.700 -0.037 0.000 1.039 55 T CA 1.355 63.457 62.100 0.003 0.000 1.141 55 T CB -0.485 68.410 68.868 0.044 0.000 0.869 55 T HN 0.435 nan 8.240 nan 0.000 0.437 56 V N 0.335 120.238 119.914 -0.020 0.000 2.720 56 V HA 0.056 4.174 4.120 -0.003 0.000 0.256 56 V C 1.941 178.003 176.094 -0.053 0.000 1.082 56 V CA 1.497 63.780 62.300 -0.028 0.000 1.101 56 V CB -1.052 30.765 31.823 -0.010 0.000 0.693 56 V HN 0.430 nan 8.190 nan 0.000 0.479 57 L N -0.708 120.479 121.223 -0.059 0.000 2.592 57 L HA 0.357 4.695 4.340 -0.003 0.000 0.227 57 L C 1.292 178.080 176.870 -0.137 0.000 1.127 57 L CA 0.061 54.859 54.840 -0.068 0.000 0.884 57 L CB -0.249 41.789 42.059 -0.034 0.000 1.065 57 L HN 0.301 nan 8.230 nan 0.000 0.457 58 R N -0.479 119.878 120.500 -0.239 0.000 3.332 58 R HA -0.203 4.135 4.340 -0.003 0.000 0.263 58 R C -0.376 175.696 176.300 -0.379 0.000 1.053 58 R CA 0.399 56.151 56.100 -0.580 0.000 0.705 58 R CB -2.330 27.598 30.300 -0.621 0.000 1.166 58 R HN 0.357 nan 8.270 nan 0.000 0.427 59 C N 0.906 120.105 119.300 -0.167 0.000 2.225 59 C HA 0.231 4.689 4.460 -0.003 0.000 0.323 59 C C 1.648 176.647 174.990 0.016 0.000 1.164 59 C CA -0.920 58.071 59.018 -0.045 0.000 1.565 59 C CB 0.359 28.091 27.740 -0.013 0.000 2.124 59 C HN 0.472 nan 8.230 nan 0.000 0.461 60 D N 2.189 122.632 120.400 0.073 0.000 2.097 60 D HA -0.118 4.520 4.640 -0.003 0.000 0.195 60 D C 1.420 177.716 176.300 -0.007 0.000 0.989 60 D CA 1.748 55.795 54.000 0.078 0.000 0.827 60 D CB 0.079 40.932 40.800 0.088 0.000 0.966 60 D HN 0.679 nan 8.370 nan 0.000 0.456 61 D N -0.224 120.165 120.400 -0.019 0.000 2.178 61 D HA -0.091 4.547 4.640 -0.003 0.000 0.201 61 D C 2.200 178.489 176.300 -0.019 0.000 0.980 61 D CA 0.464 54.436 54.000 -0.047 0.000 0.842 61 D CB -0.308 40.471 40.800 -0.036 0.000 0.948 61 D HN 0.233 nan 8.370 nan 0.000 0.472 62 C N 0.205 119.513 119.300 0.013 0.000 2.446 62 C HA -0.007 4.451 4.460 -0.003 0.000 0.277 62 C C 2.789 177.868 174.990 0.149 0.000 1.275 62 C CA -0.166 58.891 59.018 0.064 0.000 1.727 62 C CB -0.946 26.858 27.740 0.107 0.000 2.010 62 C HN 0.331 nan 8.230 nan 0.000 0.486 63 I N 0.829 121.470 120.570 0.118 0.000 2.163 63 I HA -0.261 3.908 4.170 -0.003 0.000 0.243 63 I C 2.854 179.032 176.117 0.101 0.000 1.085 63 I CA 1.671 63.052 61.300 0.134 0.000 1.347 63 I CB -0.500 37.561 38.000 0.103 0.000 1.044 63 I HN 0.338 nan 8.210 nan 0.000 0.408 64 R N -0.399 120.083 120.500 -0.029 0.000 2.083 64 R HA -0.239 4.099 4.340 -0.003 0.000 0.237 64 R C 2.418 178.741 176.300 0.039 0.000 1.137 64 R CA 2.011 58.016 56.100 -0.158 0.000 0.951 64 R CB -0.701 29.239 30.300 -0.599 0.000 0.851 64 R HN 0.350 nan 8.270 nan 0.000 0.434 65 Y N 1.066 121.296 120.300 -0.117 0.000 2.081 65 Y HA -0.313 4.237 4.550 -0.001 0.000 0.280 65 Y C 2.339 178.112 175.900 -0.212 0.000 1.163 65 Y CA 1.827 59.811 58.100 -0.195 0.000 1.135 65 Y CB -0.258 37.988 38.460 -0.357 0.000 0.970 65 Y HN 0.154 nan 8.280 nan 0.000 0.498 66 H N -0.307 118.764 119.070 0.001 0.000 2.428 66 H HA -0.071 4.483 4.556 -0.004 0.000 0.296 66 H C 2.434 177.711 175.328 -0.084 0.000 1.062 66 H CA 1.557 57.548 56.048 -0.095 0.000 1.350 66 H CB -0.305 29.467 29.762 0.017 0.000 1.403 66 H HN 0.406 nan 8.280 nan 0.000 0.533 67 L N -0.036 121.253 121.223 0.109 0.000 2.046 67 L HA -0.156 4.182 4.340 -0.003 0.000 0.208 67 L C 2.632 179.516 176.870 0.023 0.000 1.077 67 L CA 0.643 55.548 54.840 0.109 0.000 0.747 67 L CB -0.366 41.838 42.059 0.243 0.000 0.896 67 L HN 0.051 nan 8.230 nan 0.000 0.432 68 V N -0.345 119.573 119.914 0.006 0.000 2.287 68 V HA -0.284 3.834 4.120 -0.003 0.000 0.248 68 V C 2.724 178.724 176.094 -0.158 0.000 1.053 68 V CA 1.642 63.893 62.300 -0.081 0.000 1.027 68 V CB -0.628 31.142 31.823 -0.088 0.000 0.646 68 V HN 0.425 nan 8.190 nan 0.000 0.447 69 R N -0.619 119.718 120.500 -0.271 0.000 2.081 69 R HA -0.125 4.213 4.340 -0.003 0.000 0.235 69 R C 2.335 178.576 176.300 -0.099 0.000 1.131 69 R CA 1.694 57.659 56.100 -0.225 0.000 0.960 69 R CB -1.598 28.513 30.300 -0.315 0.000 0.856 69 R HN 0.510 nan 8.270 nan 0.000 0.436 70 C N 0.180 119.445 119.300 -0.060 0.000 2.413 70 C HA -0.079 4.379 4.460 -0.003 0.000 0.276 70 C C 2.922 177.884 174.990 -0.047 0.000 1.236 70 C CA 0.686 59.687 59.018 -0.029 0.000 1.735 70 C CB -0.878 26.858 27.740 -0.006 0.000 2.031 70 C HN 0.221 nan 8.230 nan 0.000 0.474 71 V N 0.280 120.157 119.914 -0.062 0.000 2.295 71 V HA -0.277 3.841 4.120 -0.003 0.000 0.246 71 V C 2.480 178.535 176.094 -0.066 0.000 1.049 71 V CA 1.983 64.240 62.300 -0.072 0.000 1.024 71 V CB -0.836 30.932 31.823 -0.092 0.000 0.648 71 V HN 0.617 nan 8.190 nan 0.000 0.447 72 Q N -0.476 119.283 119.800 -0.070 0.000 2.135 72 Q HA -0.198 4.140 4.340 -0.003 0.000 0.204 72 Q C 1.856 177.831 176.000 -0.042 0.000 0.981 72 Q CA 1.273 57.042 55.803 -0.058 0.000 0.856 72 Q CB -0.118 28.581 28.738 -0.066 0.000 0.902 72 Q HN 0.592 nan 8.270 nan 0.000 0.425 73 E N -0.884 119.293 120.200 -0.038 0.000 2.476 73 E HA 0.057 4.405 4.350 -0.003 0.000 0.191 73 E C 0.798 177.383 176.600 -0.024 0.000 1.064 73 E CA 0.572 56.958 56.400 -0.023 0.000 0.866 73 E CB 0.724 30.418 29.700 -0.011 0.000 0.952 73 E HN 0.503 nan 8.360 nan 0.000 0.492 74 G N 1.235 110.014 108.800 -0.034 0.000 2.141 74 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.242 74 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.242 74 G C 0.532 175.408 174.900 -0.041 0.000 0.982 74 G CA 0.128 45.207 45.100 -0.036 0.000 0.662 74 G HN 0.498 nan 8.290 nan 0.000 0.527 75 A N 0.294 123.088 122.820 -0.044 0.000 2.498 75 A HA 0.665 4.983 4.320 -0.003 0.000 0.239 75 A C 1.107 178.645 177.584 -0.078 0.000 1.068 75 A CA 1.036 53.041 52.037 -0.052 0.000 0.766 75 A CB 0.296 19.268 19.000 -0.047 0.000 1.003 75 A HN 2.019 nan 8.150 nan 0.000 0.497 76 S N 1.147 116.793 115.700 -0.090 0.000 2.652 76 S HA 0.285 4.753 4.470 -0.003 0.000 0.270 76 S C 0.269 174.745 174.600 -0.207 0.000 1.243 76 S CA -0.208 57.917 58.200 -0.125 0.000 0.999 76 S CB 0.927 64.065 63.200 -0.103 0.000 0.973 76 S HN 0.595 nan 8.310 nan 0.000 0.544 77 D N 0.731 120.954 120.400 -0.294 0.000 2.144 77 D HA -0.109 4.529 4.640 -0.003 0.000 0.199 77 D C 1.711 177.580 176.300 -0.719 0.000 0.984 77 D CA 1.553 55.197 54.000 -0.594 0.000 0.834 77 D CB -0.314 40.101 40.800 -0.641 0.000 0.955 77 D HN 0.859 nan 8.370 nan 0.000 0.465 78 E N 0.603 120.587 120.200 -0.360 0.000 2.077 78 E HA -0.192 4.157 4.350 -0.003 0.000 0.193 78 E C 1.747 178.292 176.600 -0.092 0.000 0.989 78 E CA 0.923 57.223 56.400 -0.167 0.000 0.800 78 E CB 0.134 29.802 29.700 -0.052 0.000 0.746 78 E HN 0.310 nan 8.360 nan 0.000 0.452 79 E N 0.293 120.434 120.200 -0.099 0.000 2.058 79 E HA -0.203 4.145 4.350 -0.003 0.000 0.194 79 E C 2.206 178.787 176.600 -0.031 0.000 0.997 79 E CA 1.332 57.704 56.400 -0.047 0.000 0.801 79 E CB -0.113 29.559 29.700 -0.046 0.000 0.746 79 E HN 0.374 nan 8.360 nan 0.000 0.450 80 I N 0.456 120.969 120.570 -0.094 0.000 2.179 80 I HA -0.262 3.906 4.170 -0.003 0.000 0.242 80 I C 2.016 178.202 176.117 0.115 0.000 1.088 80 I CA 0.906 62.188 61.300 -0.030 0.000 1.357 80 I CB -0.229 37.712 38.000 -0.098 0.000 1.051 80 I HN 0.059 nan 8.210 nan 0.000 0.409 81 F N 1.254 121.214 119.950 0.017 0.000 2.171 81 F HA -0.166 4.359 4.527 -0.004 0.000 0.300 81 F C 2.524 178.333 175.800 0.016 0.000 1.090 81 F CA 1.027 59.038 58.000 0.018 0.000 1.293 81 F CB -1.160 37.848 39.000 0.015 0.000 1.013 81 F HN 0.161 nan 8.300 nan 0.000 0.486 82 E N -0.029 120.284 120.200 0.189 0.000 2.110 82 E HA -0.159 4.189 4.350 -0.003 0.000 0.193 82 E C 2.413 179.064 176.600 0.085 0.000 0.988 82 E CA 1.015 57.480 56.400 0.110 0.000 0.804 82 E CB -0.257 29.485 29.700 0.070 0.000 0.745 82 E HN 0.323 nan 8.360 nan 0.000 0.458 83 A N 1.142 124.012 122.820 0.083 0.000 1.873 83 A HA -0.138 4.180 4.320 -0.003 0.000 0.215 83 A C 2.174 179.803 177.584 0.075 0.000 1.186 83 A CA 0.953 53.029 52.037 0.065 0.000 0.616 83 A CB -0.604 18.429 19.000 0.055 0.000 0.823 83 A HN 0.128 nan 8.150 nan 0.000 0.442 84 L N -0.455 120.833 121.223 0.109 0.000 2.131 84 L HA -0.188 4.150 4.340 -0.003 0.000 0.210 84 L C 1.972 178.883 176.870 0.069 0.000 1.092 84 L CA 1.246 56.147 54.840 0.101 0.000 0.759 84 L CB -0.620 41.525 42.059 0.144 0.000 0.903 84 L HN 0.302 nan 8.230 nan 0.000 0.435 85 D N 0.299 120.740 120.400 0.069 0.000 2.144 85 D HA -0.145 4.493 4.640 -0.003 0.000 0.199 85 D C 2.278 178.598 176.300 0.033 0.000 0.984 85 D CA 1.192 55.217 54.000 0.041 0.000 0.834 85 D CB -0.015 40.811 40.800 0.043 0.000 0.955 85 D HN 0.306 nan 8.370 nan 0.000 0.465 86 I N 1.055 121.647 120.570 0.037 0.000 2.179 86 I HA -0.273 3.896 4.170 -0.003 0.000 0.242 86 I C 2.461 178.592 176.117 0.024 0.000 1.088 86 I CA 1.115 62.431 61.300 0.027 0.000 1.357 86 I CB -0.189 37.826 38.000 0.026 0.000 1.051 86 I HN -0.072 nan 8.210 nan 0.000 0.409 87 A N 0.516 123.354 122.820 0.029 0.000 1.933 87 A HA -0.216 4.102 4.320 -0.003 0.000 0.218 87 A C 2.239 179.837 177.584 0.023 0.000 1.175 87 A CA 1.529 53.581 52.037 0.025 0.000 0.628 87 A CB -0.755 18.264 19.000 0.032 0.000 0.814 87 A HN 0.394 nan 8.150 nan 0.000 0.444 88 L N -0.113 121.126 121.223 0.027 0.000 2.017 88 L HA -0.101 4.237 4.340 -0.003 0.000 0.208 88 L C 2.381 179.261 176.870 0.016 0.000 1.073 88 L CA 2.033 56.886 54.840 0.023 0.000 0.745 88 L CB -0.552 41.518 42.059 0.018 0.000 0.894 88 L HN 0.145 nan 8.230 nan 0.000 0.432 89 V N -1.233 118.690 119.914 0.014 0.000 2.358 89 V HA -0.228 3.890 4.120 -0.003 0.000 0.246 89 V C 2.459 178.558 176.094 0.010 0.000 1.047 89 V CA 1.551 63.857 62.300 0.011 0.000 1.035 89 V CB -0.379 31.450 31.823 0.010 0.000 0.658 89 V HN 0.345 nan 8.190 nan 0.000 0.452 90 V N 0.796 120.716 119.914 0.010 0.000 2.379 90 V HA -0.082 4.036 4.120 -0.003 0.000 0.245 90 V C 2.438 178.536 176.094 0.006 0.000 1.044 90 V CA 2.110 64.414 62.300 0.007 0.000 1.036 90 V CB -0.993 30.834 31.823 0.007 0.000 0.664 90 V HN 0.606 nan 8.190 nan 0.000 0.453 91 G N -1.395 107.410 108.800 0.007 0.000 2.838 91 G HA2 0.450 4.408 3.960 -0.003 0.000 0.210 91 G HA3 0.450 4.408 3.960 -0.003 0.000 0.210 91 G C 0.762 175.667 174.900 0.009 0.000 1.153 91 G CA 0.711 45.814 45.100 0.004 0.000 0.778 91 G HN 1.008 nan 8.290 nan 0.000 0.539 92 G N -0.450 108.358 108.800 0.013 0.000 2.710 92 G HA2 0.043 4.001 3.960 -0.003 0.000 0.668 92 G HA3 0.043 4.001 3.960 -0.003 0.000 0.668 92 G C 1.018 175.930 174.900 0.021 0.000 1.320 92 G CA 0.406 45.514 45.100 0.015 0.000 0.860 92 G HN 1.122 nan 8.290 nan 0.000 0.538 93 S N -0.715 114.996 115.700 0.019 0.000 2.474 93 S HA -0.086 4.382 4.470 -0.003 0.000 0.235 93 S C 2.563 177.184 174.600 0.034 0.000 0.997 93 S CA 1.854 60.067 58.200 0.022 0.000 0.949 93 S CB -0.637 62.571 63.200 0.013 0.000 0.766 93 S HN 1.665 nan 8.310 nan 0.000 0.517 94 I N -0.496 120.098 120.570 0.040 0.000 2.530 94 I HA -0.045 4.123 4.170 -0.003 0.000 0.257 94 I C 1.896 178.082 176.117 0.115 0.000 1.179 94 I CA 0.787 62.125 61.300 0.063 0.000 1.440 94 I CB -0.744 37.287 38.000 0.051 0.000 1.087 94 I HN 0.132 nan 8.210 nan 0.000 0.440 95 V N 1.649 121.620 119.914 0.095 0.000 2.809 95 V HA -0.173 3.945 4.120 -0.003 0.000 0.256 95 V C 2.501 178.686 176.094 0.151 0.000 1.080 95 V CA 1.466 63.849 62.300 0.137 0.000 1.102 95 V CB -0.479 31.384 31.823 0.066 0.000 0.705 95 V HN 0.440 nan 8.190 nan 0.000 0.475 96 I N 0.493 121.112 120.570 0.081 0.000 2.151 96 I HA -0.211 3.957 4.170 -0.003 0.000 0.243 96 I C -0.043 176.083 176.117 0.015 0.000 1.080 96 I CA 1.889 63.213 61.300 0.039 0.000 1.339 96 I CB -1.478 36.531 38.000 0.014 0.000 1.039 96 I HN 0.377 nan 8.210 nan 0.000 0.409 97 P HA -0.172 nan 4.420 nan 0.000 0.216 97 P C 1.427 178.597 177.300 -0.216 0.000 1.150 97 P CA 1.527 64.542 63.100 -0.142 0.000 0.837 97 P CB -0.212 31.363 31.700 -0.209 0.000 0.786 98 H N -1.438 117.639 119.070 0.011 0.000 2.395 98 H HA -0.009 4.545 4.556 -0.003 0.000 0.299 98 H C 1.936 177.281 175.328 0.029 0.000 1.070 98 H CA 0.863 56.922 56.048 0.018 0.000 1.356 98 H CB -0.689 29.084 29.762 0.019 0.000 1.401 98 H HN 0.075 nan 8.280 nan 0.000 0.524 99 L N 1.200 122.499 121.223 0.127 0.000 2.046 99 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 99 L C 2.847 179.748 176.870 0.051 0.000 1.077 99 L CA 1.555 56.444 54.840 0.082 0.000 0.747 99 L CB -0.639 41.449 42.059 0.049 0.000 0.896 99 L HN -0.073 nan 8.230 nan 0.000 0.432 100 R N -0.179 120.332 120.500 0.018 0.000 2.080 100 R HA -0.150 4.188 4.340 -0.003 0.000 0.236 100 R C 2.475 178.794 176.300 0.032 0.000 1.137 100 R CA 2.082 58.187 56.100 0.007 0.000 0.943 100 R CB -0.843 29.447 30.300 -0.017 0.000 0.846 100 R HN 0.609 nan 8.270 nan 0.000 0.431 101 R N -0.286 120.227 120.500 0.022 0.000 2.081 101 R HA 0.016 4.354 4.340 -0.003 0.000 0.235 101 R C 2.728 179.096 176.300 0.113 0.000 1.131 101 R CA 1.635 57.761 56.100 0.044 0.000 0.960 101 R CB -0.640 29.660 30.300 -0.001 0.000 0.856 101 R HN 0.524 nan 8.270 nan 0.000 0.436 102 A N 0.504 123.400 122.820 0.127 0.000 1.902 102 A HA -0.129 4.189 4.320 -0.003 0.000 0.217 102 A C 2.327 180.040 177.584 0.214 0.000 1.181 102 A CA 1.522 53.670 52.037 0.185 0.000 0.623 102 A CB -0.519 18.582 19.000 0.169 0.000 0.818 102 A HN 0.135 nan 8.150 nan 0.000 0.443 103 V N -0.170 119.843 119.914 0.164 0.000 2.427 103 V HA -0.132 3.986 4.120 -0.003 0.000 0.248 103 V C 2.807 178.989 176.094 0.148 0.000 1.051 103 V CA 1.769 64.173 62.300 0.173 0.000 1.048 103 V CB -1.404 30.480 31.823 0.102 0.000 0.666 103 V HN 0.614 nan 8.190 nan 0.000 0.456 104 G N -0.768 108.110 108.800 0.129 0.000 2.440 104 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.218 104 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.218 104 G C 1.552 176.549 174.900 0.162 0.000 1.154 104 G CA 1.015 46.188 45.100 0.121 0.000 0.767 104 G HN 0.465 nan 8.290 nan 0.000 0.552 105 F N 0.794 120.768 119.950 0.039 0.000 2.146 105 F HA 0.082 4.608 4.527 -0.002 0.000 0.298 105 F C 2.288 178.106 175.800 0.030 0.000 1.096 105 F CA 0.868 58.887 58.000 0.032 0.000 1.275 105 F CB -0.363 38.658 39.000 0.034 0.000 1.008 105 F HN 0.106 nan 8.300 nan 0.000 0.480 106 L N 0.777 122.025 121.223 0.041 0.000 2.079 106 L HA -0.197 4.141 4.340 -0.003 0.000 0.210 106 L C 2.135 178.950 176.870 -0.092 0.000 1.081 106 L CA 1.943 56.748 54.840 -0.058 0.000 0.752 106 L CB -0.974 41.126 42.059 0.069 0.000 0.896 106 L HN 0.218 nan 8.230 nan 0.000 0.433 107 E N -0.581 119.606 120.200 -0.021 0.000 2.110 107 E HA -0.241 4.107 4.350 -0.003 0.000 0.193 107 E C 2.010 178.565 176.600 -0.075 0.000 0.988 107 E CA 1.455 57.842 56.400 -0.022 0.000 0.804 107 E CB -0.093 29.621 29.700 0.024 0.000 0.745 107 E HN 0.641 nan 8.360 nan 0.000 0.458 108 E N 0.651 120.781 120.200 -0.117 0.000 2.077 108 E HA -0.180 4.168 4.350 -0.003 0.000 0.193 108 E C 2.171 178.640 176.600 -0.219 0.000 0.989 108 E CA 0.833 57.142 56.400 -0.151 0.000 0.800 108 E CB -0.069 29.534 29.700 -0.163 0.000 0.746 108 E HN 0.229 nan 8.360 nan 0.000 0.452 109 L N 0.563 121.579 121.223 -0.346 0.000 2.083 109 L HA -0.152 4.186 4.340 -0.003 0.000 0.209 109 L C 2.499 179.267 176.870 -0.169 0.000 1.083 109 L CA 0.771 55.432 54.840 -0.299 0.000 0.752 109 L CB -0.291 41.551 42.059 -0.361 0.000 0.899 109 L HN 0.046 nan 8.230 nan 0.000 0.433 110 R N 0.034 120.452 120.500 -0.137 0.000 2.115 110 R HA -0.145 4.193 4.340 -0.003 0.000 0.230 110 R C 2.006 178.263 176.300 -0.072 0.000 1.111 110 R CA 0.995 57.040 56.100 -0.092 0.000 0.976 110 R CB -0.417 29.839 30.300 -0.073 0.000 0.870 110 R HN 0.487 nan 8.270 nan 0.000 0.445 111 E N 0.540 120.698 120.200 -0.071 0.000 2.072 111 E HA -0.136 4.212 4.350 -0.003 0.000 0.191 111 E C 1.943 178.511 176.600 -0.053 0.000 0.985 111 E CA 1.028 57.397 56.400 -0.052 0.000 0.801 111 E CB 0.043 29.717 29.700 -0.044 0.000 0.750 111 E HN 0.195 nan 8.360 nan 0.000 0.452 112 M N 0.452 120.010 119.600 -0.070 0.000 2.080 112 M HA -0.206 4.272 4.480 -0.003 0.000 0.260 112 M C 2.433 178.700 176.300 -0.054 0.000 1.068 112 M CA 1.781 57.044 55.300 -0.062 0.000 1.109 112 M CB -0.366 32.187 32.600 -0.078 0.000 1.342 112 M HN 0.167 nan 8.290 nan 0.000 0.405 113 E N 0.858 121.019 120.200 -0.064 0.000 2.038 113 E HA -0.269 4.079 4.350 -0.003 0.000 0.195 113 E C 2.024 178.599 176.600 -0.042 0.000 1.000 113 E CA 1.587 57.955 56.400 -0.054 0.000 0.803 113 E CB -0.045 29.617 29.700 -0.063 0.000 0.750 113 E HN 0.352 nan 8.360 nan 0.000 0.448 114 K N 0.124 120.500 120.400 -0.041 0.000 2.074 114 K HA -0.180 4.138 4.320 -0.003 0.000 0.209 114 K C 1.512 178.096 176.600 -0.026 0.000 1.048 114 K CA 1.685 57.953 56.287 -0.031 0.000 0.926 114 K CB -0.044 32.439 32.500 -0.029 0.000 0.713 114 K HN 0.105 nan 8.250 nan 0.000 0.444 115 N N -0.201 118.483 118.700 -0.027 0.000 2.461 115 N HA 0.004 4.742 4.740 -0.003 0.000 0.188 115 N C 0.527 176.025 175.510 -0.021 0.000 1.134 115 N CA 1.054 54.091 53.050 -0.022 0.000 0.878 115 N CB 0.616 39.090 38.487 -0.021 0.000 0.972 115 N HN 0.484 nan 8.380 nan 0.000 0.456 116 G N 1.007 109.793 108.800 -0.024 0.000 2.198 116 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.260 116 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.260 116 G C -0.351 174.536 174.900 -0.021 0.000 1.025 116 G CA -0.019 45.068 45.100 -0.021 0.000 0.769 116 G HN 0.413 nan 8.290 nan 0.000 0.507 117 E N 0.862 121.048 120.200 -0.025 0.000 2.200 117 E HA 0.421 4.770 4.350 -0.003 0.000 0.283 117 E C 0.459 177.043 176.600 -0.026 0.000 1.015 117 E CA -0.285 56.101 56.400 -0.023 0.000 0.819 117 E CB 0.799 30.485 29.700 -0.024 0.000 1.081 117 E HN 0.166 nan 8.360 nan 0.000 0.397 118 T N 3.458 118.000 114.554 -0.020 0.000 2.928 118 T HA 0.121 4.469 4.350 -0.003 0.000 0.305 118 T C 0.367 175.053 174.700 -0.024 0.000 1.035 118 T CA 0.134 62.222 62.100 -0.020 0.000 1.145 118 T CB 0.132 68.992 68.868 -0.013 0.000 0.963 118 T HN 0.296 nan 8.240 nan 0.000 0.545 119 I N 3.965 124.516 120.570 -0.032 0.000 2.307 119 I HA 0.326 4.494 4.170 -0.003 0.000 0.289 119 I C 0.356 176.458 176.117 -0.026 0.000 1.021 119 I CA -0.246 61.032 61.300 -0.037 0.000 1.224 119 I CB 0.688 38.651 38.000 -0.060 0.000 1.376 119 I HN 0.656 nan 8.210 nan 0.000 0.470 120 S N 6.439 122.133 115.700 -0.011 0.000 2.546 120 S HA 0.758 5.227 4.470 -0.003 0.000 0.274 120 S C -0.769 173.840 174.600 0.015 0.000 1.121 120 S CA -0.948 57.251 58.200 -0.002 0.000 0.887 120 S CB 1.827 65.030 63.200 0.004 0.000 1.094 120 S HN 0.385 nan 8.310 nan 0.000 0.474 121 L N 0.000 121.236 121.223 0.022 0.000 2.949 121 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 121 L CA 0.000 54.871 54.840 0.052 0.000 0.813 121 L CB 0.000 42.103 42.059 0.074 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502