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 2p1z_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKKAELAELV KELAVXXXXX XXXXXXXXXX YVDLRRATLH ARASRLIGEL DATA SEQUENCE LRELTADWDY VAVGGLTLGA DPVATSVXHA DGREIHAFVV RKEAXKHGXQ DATA SEQUENCE RRIEGPDVVG KKVLVVEDTT TTGNSPLTAV KALREAGAEV VGVATVVDXA DATA SEQUENCE TGAADVIAAE GLEYRYILGL EDLGL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.597 174.600 -0.005 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 2 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 3 K N 1.666 122.063 120.400 -0.005 0.000 2.147 3 K HA -0.009 4.311 4.320 -0.000 0.000 0.205 3 K C 1.939 178.539 176.600 -0.001 0.000 1.049 3 K CA 1.158 57.444 56.287 -0.002 0.000 0.936 3 K CB -0.133 32.366 32.500 -0.002 0.000 0.722 3 K HN 0.305 nan 8.250 nan 0.000 0.446 4 K N 1.150 121.548 120.400 -0.004 0.000 2.063 4 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 4 K C 2.131 178.732 176.600 0.001 0.000 1.048 4 K CA 1.309 57.594 56.287 -0.002 0.000 0.928 4 K CB -0.079 32.418 32.500 -0.006 0.000 0.713 4 K HN 0.153 nan 8.250 nan 0.000 0.442 5 A N 1.263 124.083 122.820 -0.000 0.000 1.929 5 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 5 A C 1.768 179.351 177.584 -0.001 0.000 1.176 5 A CA 1.432 53.469 52.037 -0.000 0.000 0.628 5 A CB -0.365 18.634 19.000 -0.001 0.000 0.816 5 A HN 0.442 nan 8.150 nan 0.000 0.444 6 E N -0.572 119.628 120.200 -0.000 0.000 2.085 6 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 6 E C 1.936 178.535 176.600 -0.002 0.000 0.994 6 E CA 1.342 57.742 56.400 0.001 0.000 0.801 6 E CB -0.290 29.413 29.700 0.005 0.000 0.743 6 E HN 0.537 nan 8.360 nan 0.000 0.453 7 L N 0.927 122.150 121.223 0.001 0.000 2.072 7 L HA -0.038 4.302 4.340 -0.000 0.000 0.205 7 L C 2.258 179.123 176.870 -0.008 0.000 1.079 7 L CA 1.740 56.579 54.840 -0.002 0.000 0.752 7 L CB -0.502 41.561 42.059 0.006 0.000 0.906 7 L HN 0.038 nan 8.230 nan 0.000 0.436 8 A N 0.356 123.174 122.820 -0.004 0.000 1.892 8 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 8 A C 2.160 179.735 177.584 -0.014 0.000 1.188 8 A CA 2.148 54.182 52.037 -0.005 0.000 0.631 8 A CB -0.865 18.135 19.000 0.001 0.000 0.822 8 A HN 0.760 nan 8.150 nan 0.000 0.447 9 E N -0.443 119.749 120.200 -0.014 0.000 2.285 9 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 9 E C 1.866 178.445 176.600 -0.034 0.000 0.997 9 E CA 0.695 57.083 56.400 -0.020 0.000 0.845 9 E CB -0.340 29.352 29.700 -0.014 0.000 0.782 9 E HN 0.586 nan 8.360 nan 0.000 0.491 10 L N 0.940 122.137 121.223 -0.042 0.000 2.044 10 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 10 L C 2.534 179.348 176.870 -0.093 0.000 1.075 10 L CA 0.609 55.401 54.840 -0.081 0.000 0.747 10 L CB -0.205 41.804 42.059 -0.083 0.000 0.903 10 L HN 0.064 nan 8.230 nan 0.000 0.435 11 V N 0.109 119.987 119.914 -0.061 0.000 2.380 11 V HA -0.354 3.766 4.120 -0.000 0.000 0.251 11 V C 2.486 178.552 176.094 -0.047 0.000 1.063 11 V CA 1.837 64.107 62.300 -0.050 0.000 1.055 11 V CB -0.515 31.292 31.823 -0.027 0.000 0.657 11 V HN 0.417 nan 8.190 nan 0.000 0.455 12 K N -0.382 119.994 120.400 -0.040 0.000 2.001 12 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 12 K C 2.198 178.774 176.600 -0.041 0.000 1.048 12 K CA 1.649 57.916 56.287 -0.034 0.000 0.932 12 K CB -0.201 32.283 32.500 -0.025 0.000 0.715 12 K HN 0.523 nan 8.250 nan 0.000 0.437 13 E N 0.484 120.654 120.200 -0.051 0.000 2.118 13 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 13 E C 1.861 178.420 176.600 -0.068 0.000 0.992 13 E CA 1.137 57.504 56.400 -0.055 0.000 0.804 13 E CB 0.082 29.745 29.700 -0.061 0.000 0.741 13 E HN 0.236 nan 8.360 nan 0.000 0.458 14 L N -1.110 120.055 121.223 -0.096 0.000 2.467 14 L HA 0.226 4.566 4.340 -0.000 0.000 0.213 14 L C 2.140 178.971 176.870 -0.065 0.000 1.053 14 L CA 0.447 55.222 54.840 -0.107 0.000 0.847 14 L CB 0.025 41.955 42.059 -0.214 0.000 1.075 14 L HN 0.047 nan 8.230 nan 0.000 0.479 15 A N -0.219 122.568 122.820 -0.056 0.000 1.884 15 A HA 0.207 4.527 4.320 -0.000 0.000 0.212 15 A C 1.221 178.790 177.584 -0.025 0.000 1.265 15 A CA 0.313 52.329 52.037 -0.034 0.000 0.626 15 A CB -0.393 18.589 19.000 -0.030 0.000 0.943 15 A HN -0.021 nan 8.150 nan 0.000 0.466 33 V N -0.205 119.703 119.914 -0.009 0.000 2.627 33 V HA 0.230 4.349 4.120 -0.000 0.000 0.239 33 V C 0.863 176.952 176.094 -0.009 0.000 1.077 33 V CA 1.794 64.088 62.300 -0.011 0.000 1.103 33 V CB 0.315 32.132 31.823 -0.011 0.000 0.802 33 V HN 1.115 nan 8.190 nan 0.000 0.482 34 D N -0.188 120.208 120.400 -0.005 0.000 3.205 34 D HA -0.193 4.447 4.640 -0.000 0.000 0.227 34 D C 0.269 176.567 176.300 -0.003 0.000 1.171 34 D CA 0.648 54.646 54.000 -0.003 0.000 0.929 34 D CB -1.058 39.740 40.800 -0.003 0.000 0.900 34 D HN 0.361 nan 8.370 nan 0.000 0.404 35 L N 2.107 123.331 121.223 0.001 0.000 2.395 35 L HA 0.068 4.408 4.340 -0.000 0.000 0.218 35 L C 2.417 179.293 176.870 0.010 0.000 1.130 35 L CA 0.643 55.485 54.840 0.003 0.000 0.826 35 L CB -0.084 41.979 42.059 0.007 0.000 0.941 35 L HN 0.144 nan 8.230 nan 0.000 0.451 36 R N -0.421 120.087 120.500 0.012 0.000 2.200 36 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 36 R C 2.149 178.465 176.300 0.026 0.000 1.127 36 R CA 0.977 57.088 56.100 0.018 0.000 0.989 36 R CB -0.351 29.958 30.300 0.014 0.000 0.869 36 R HN 0.276 nan 8.270 nan 0.000 0.459 37 R N -1.051 119.459 120.500 0.018 0.000 2.193 37 R HA 0.091 4.431 4.340 -0.000 0.000 0.213 37 R C 1.733 178.050 176.300 0.028 0.000 1.055 37 R CA 1.138 57.252 56.100 0.023 0.000 0.995 37 R CB 0.060 30.360 30.300 0.001 0.000 0.893 37 R HN 0.192 nan 8.270 nan 0.000 0.459 38 A N 0.393 123.221 122.820 0.014 0.000 2.035 38 A HA -0.034 4.286 4.320 -0.000 0.000 0.208 38 A C 2.073 179.699 177.584 0.070 0.000 1.206 38 A CA 0.880 52.925 52.037 0.014 0.000 0.773 38 A CB -0.196 18.790 19.000 -0.025 0.000 0.878 38 A HN 0.329 nan 8.150 nan 0.000 0.469 39 T N -1.869 112.715 114.554 0.050 0.000 2.995 39 T HA 0.117 4.467 4.350 -0.000 0.000 0.269 39 T C 1.218 175.951 174.700 0.055 0.000 1.091 39 T CA 1.076 63.204 62.100 0.048 0.000 1.128 39 T CB -0.260 68.626 68.868 0.030 0.000 0.891 39 T HN 0.209 nan 8.240 nan 0.000 0.492 40 L N 0.207 121.469 121.223 0.065 0.000 2.769 40 L HA 0.406 4.746 4.340 -0.000 0.000 0.240 40 L C 0.429 177.342 176.870 0.071 0.000 1.163 40 L CA -0.514 54.357 54.840 0.052 0.000 0.962 40 L CB -0.125 41.955 42.059 0.036 0.000 1.258 40 L HN 0.315 nan 8.230 nan 0.000 0.513 41 H N -0.613 118.455 119.070 -0.003 0.000 2.473 41 H HA 0.392 4.948 4.556 0.000 0.000 0.327 41 H C 1.042 176.366 175.328 -0.007 0.000 1.105 41 H CA 0.145 56.190 56.048 -0.005 0.000 1.280 41 H CB 1.768 31.528 29.762 -0.003 0.000 1.450 41 H HN 0.096 nan 8.280 nan 0.000 0.492 42 A N 4.805 127.382 122.820 -0.405 0.000 1.908 42 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 42 A C 2.135 179.656 177.584 -0.105 0.000 1.181 42 A CA 1.576 53.476 52.037 -0.228 0.000 0.627 42 A CB -0.192 18.660 19.000 -0.247 0.000 0.818 42 A HN 0.869 nan 8.150 nan 0.000 0.445 43 R N -1.114 119.349 120.500 -0.061 0.000 2.075 43 R HA 0.185 4.525 4.340 -0.000 0.000 0.220 43 R C 2.495 178.899 176.300 0.173 0.000 1.118 43 R CA 0.912 57.075 56.100 0.105 0.000 0.986 43 R CB -0.365 30.025 30.300 0.149 0.000 0.884 43 R HN 0.442 nan 8.270 nan 0.000 0.439 44 A N 1.293 124.312 122.820 0.331 0.000 1.969 44 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 44 A C 2.183 179.826 177.584 0.098 0.000 1.169 44 A CA 1.768 53.894 52.037 0.149 0.000 0.635 44 A CB -0.469 18.572 19.000 0.068 0.000 0.810 44 A HN 0.412 nan 8.150 nan 0.000 0.445 45 S N -0.133 115.629 115.700 0.103 0.000 2.368 45 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 45 S C 2.011 176.641 174.600 0.050 0.000 1.029 45 S CA 1.122 59.360 58.200 0.063 0.000 0.988 45 S CB -0.421 62.810 63.200 0.051 0.000 0.838 45 S HN 0.574 nan 8.310 nan 0.000 0.462 46 R N 0.602 121.128 120.500 0.044 0.000 2.083 46 R HA 0.048 4.388 4.340 -0.000 0.000 0.237 46 R C 2.280 178.601 176.300 0.035 0.000 1.137 46 R CA 1.645 57.767 56.100 0.036 0.000 0.951 46 R CB -0.749 29.566 30.300 0.024 0.000 0.851 46 R HN 0.331 nan 8.270 nan 0.000 0.434 47 L N 0.462 121.707 121.223 0.037 0.000 2.042 47 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 47 L C 2.166 179.051 176.870 0.024 0.000 1.076 47 L CA 1.600 56.457 54.840 0.028 0.000 0.749 47 L CB -0.347 41.729 42.059 0.028 0.000 0.893 47 L HN 0.217 nan 8.230 nan 0.000 0.432 48 I N -0.984 119.604 120.570 0.030 0.000 2.127 48 I HA -0.279 3.891 4.170 -0.000 0.000 0.241 48 I C 2.551 178.683 176.117 0.025 0.000 1.075 48 I CA 1.625 62.940 61.300 0.025 0.000 1.334 48 I CB -1.127 36.890 38.000 0.029 0.000 1.040 48 I HN 0.368 nan 8.210 nan 0.000 0.405 49 G N 0.099 108.920 108.800 0.034 0.000 2.440 49 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 49 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 49 G C 1.543 176.463 174.900 0.034 0.000 1.154 49 G CA 0.978 46.102 45.100 0.040 0.000 0.767 49 G HN 0.319 nan 8.290 nan 0.000 0.552 50 E N -0.085 120.131 120.200 0.027 0.000 2.152 50 E HA 0.085 4.435 4.350 -0.000 0.000 0.192 50 E C 2.508 179.111 176.600 0.006 0.000 0.983 50 E CA 0.424 56.834 56.400 0.017 0.000 0.818 50 E CB -0.218 29.490 29.700 0.014 0.000 0.758 50 E HN 0.452 nan 8.360 nan 0.000 0.467 51 L N -0.358 120.868 121.223 0.004 0.000 2.179 51 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 51 L C 2.121 178.980 176.870 -0.019 0.000 1.096 51 L CA 0.431 55.264 54.840 -0.011 0.000 0.779 51 L CB -0.105 41.949 42.059 -0.009 0.000 0.922 51 L HN 0.172 nan 8.230 nan 0.000 0.443 52 L N -0.802 120.420 121.223 -0.002 0.000 2.217 52 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 52 L C 2.703 179.590 176.870 0.029 0.000 1.107 52 L CA 0.852 55.692 54.840 0.000 0.000 0.783 52 L CB -0.274 41.794 42.059 0.014 0.000 0.919 52 L HN 0.202 nan 8.230 nan 0.000 0.442 53 R N -0.004 120.523 120.500 0.046 0.000 2.075 53 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 53 R C 2.075 178.382 176.300 0.011 0.000 1.126 53 R CA 1.293 57.433 56.100 0.067 0.000 0.963 53 R CB -0.120 30.206 30.300 0.043 0.000 0.858 53 R HN 0.403 nan 8.270 nan 0.000 0.435 54 E N 0.575 120.761 120.200 -0.023 0.000 2.107 54 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 54 E C 1.745 178.283 176.600 -0.103 0.000 0.982 54 E CA 0.514 56.881 56.400 -0.056 0.000 0.809 54 E CB 0.049 29.719 29.700 -0.050 0.000 0.756 54 E HN 0.153 nan 8.360 nan 0.000 0.459 55 L N 1.160 122.312 121.223 -0.118 0.000 2.552 55 L HA 0.019 4.359 4.340 -0.000 0.000 0.227 55 L C 0.891 177.566 176.870 -0.325 0.000 1.146 55 L CA 1.516 56.237 54.840 -0.198 0.000 0.858 55 L CB -0.215 41.740 42.059 -0.173 0.000 0.969 55 L HN 0.200 nan 8.230 nan 0.000 0.451 56 T N -5.717 108.683 114.554 -0.256 0.000 3.604 56 T HA 0.330 4.680 4.350 -0.000 0.000 0.305 56 T C 1.103 175.746 174.700 -0.096 0.000 0.978 56 T CA 0.248 62.135 62.100 -0.355 0.000 0.999 56 T CB 0.333 69.186 68.868 -0.023 0.000 1.204 56 T HN 0.105 nan 8.240 nan 0.000 0.476 57 A N 2.319 125.059 122.820 -0.132 0.000 2.119 57 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 57 A C 2.043 179.595 177.584 -0.053 0.000 1.153 57 A CA 1.238 53.237 52.037 -0.065 0.000 0.692 57 A CB -0.361 18.594 19.000 -0.074 0.000 0.799 57 A HN 0.727 nan 8.150 nan 0.000 0.458 58 D N -2.133 118.195 120.400 -0.119 0.000 2.340 58 D HA -0.045 4.595 4.640 -0.000 0.000 0.220 58 D C -0.175 176.225 176.300 0.167 0.000 1.039 58 D CA -0.158 53.820 54.000 -0.037 0.000 0.866 58 D CB -0.146 40.593 40.800 -0.101 0.000 0.913 58 D HN 0.402 nan 8.370 nan 0.000 0.523 59 W N 1.511 122.864 121.300 0.088 0.000 2.438 59 W HA 0.374 5.034 4.660 -0.000 0.000 0.324 59 W C 0.014 176.606 176.519 0.122 0.000 1.119 59 W CA -1.270 56.164 57.345 0.148 0.000 1.221 59 W CB 0.760 30.371 29.460 0.251 0.000 1.253 59 W HN -0.213 nan 8.180 nan 0.000 0.555 60 D N 3.096 123.692 120.400 0.326 0.000 2.456 60 D HA 0.208 4.848 4.640 -0.000 0.000 0.219 60 D C -1.091 175.322 176.300 0.189 0.000 1.126 60 D CA -0.113 53.970 54.000 0.138 0.000 0.890 60 D CB -0.312 40.541 40.800 0.089 0.000 1.025 60 D HN 0.223 nan 8.370 nan 0.000 0.511 61 Y N -0.052 120.300 120.300 0.086 0.000 2.562 61 Y HA 0.505 5.055 4.550 -0.000 0.000 0.345 61 Y C -0.183 175.748 175.900 0.052 0.000 1.045 61 Y CA -1.255 56.888 58.100 0.071 0.000 1.028 61 Y CB 1.264 39.784 38.460 0.100 0.000 1.297 61 Y HN -0.098 nan 8.280 nan 0.000 0.463 62 V N 0.673 120.701 119.914 0.190 0.000 3.645 62 V HA 0.721 4.841 4.120 -0.000 0.000 0.275 62 V C 0.117 176.308 176.094 0.162 0.000 1.356 62 V CA 0.654 63.003 62.300 0.082 0.000 1.051 62 V CB -0.148 31.715 31.823 0.067 0.000 0.828 62 V HN 1.131 nan 8.190 nan 0.000 0.441 63 A N -0.140 122.876 122.820 0.327 0.000 2.549 63 A HA 0.766 5.086 4.320 -0.000 0.000 0.297 63 A C -1.121 176.703 177.584 0.400 0.000 1.061 63 A CA -0.055 52.204 52.037 0.369 0.000 0.690 63 A CB 2.044 21.297 19.000 0.421 0.000 1.287 63 A HN 0.808 nan 8.150 nan 0.000 0.402 64 V N -0.891 119.143 119.914 0.201 0.000 2.864 64 V HA 1.064 5.184 4.120 -0.000 0.000 0.314 64 V C 0.330 175.996 176.094 -0.713 0.000 1.073 64 V CA -0.029 62.207 62.300 -0.107 0.000 0.956 64 V CB 1.108 32.880 31.823 -0.085 0.000 1.023 64 V HN 2.354 nan 8.190 nan 0.000 0.435 65 G N -0.123 108.081 108.800 -0.993 0.000 2.315 65 G HA2 0.777 4.737 3.960 -0.000 0.000 0.294 65 G HA3 0.777 4.737 3.960 -0.000 0.000 0.294 65 G C -0.529 173.965 174.900 -0.677 0.000 1.300 65 G CA 0.462 44.738 45.100 -1.373 0.000 0.843 65 G HN 1.782 nan 8.290 nan 0.000 0.527 66 G N -1.711 106.880 108.800 -0.348 0.000 2.435 66 G HA2 0.618 4.578 3.960 -0.000 0.000 0.296 66 G HA3 0.618 4.578 3.960 -0.000 0.000 0.296 66 G C -1.793 173.131 174.900 0.039 0.000 1.240 66 G CA -0.120 44.965 45.100 -0.024 0.000 0.872 66 G HN 1.450 nan 8.290 nan 0.000 0.480 67 L N 1.288 122.538 121.223 0.045 0.000 2.326 67 L HA 0.657 4.997 4.340 -0.000 0.000 0.278 67 L C 1.225 178.112 176.870 0.028 0.000 1.092 67 L CA -0.055 54.815 54.840 0.050 0.000 0.810 67 L CB 1.443 43.529 42.059 0.045 0.000 1.153 67 L HN 0.711 nan 8.230 nan 0.000 0.439 68 T N 3.394 117.967 114.554 0.032 0.000 2.791 68 T HA 0.202 4.552 4.350 -0.000 0.000 0.323 68 T C 1.190 175.898 174.700 0.013 0.000 1.082 68 T CA 0.863 62.976 62.100 0.021 0.000 1.084 68 T CB 0.095 68.978 68.868 0.024 0.000 0.992 68 T HN 0.739 nan 8.240 nan 0.000 0.547 69 L N 2.323 123.552 121.223 0.009 0.000 3.982 69 L HA -0.324 4.016 4.340 -0.000 0.000 0.053 69 L C 2.189 179.062 176.870 0.005 0.000 4.051 69 L CA 2.870 57.715 54.840 0.007 0.000 0.965 69 L CB -1.631 40.432 42.059 0.008 0.000 3.355 69 L HN 0.897 nan 8.230 nan 0.000 0.862 70 G N -1.501 107.303 108.800 0.007 0.000 2.606 70 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.221 70 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.221 70 G C 1.294 176.196 174.900 0.002 0.000 1.152 70 G CA 2.105 47.210 45.100 0.008 0.000 0.765 70 G HN 1.138 nan 8.290 nan 0.000 0.595 71 A N 0.188 123.004 122.820 -0.006 0.000 2.072 71 A HA 0.123 4.443 4.320 -0.000 0.000 0.216 71 A C 2.018 179.574 177.584 -0.046 0.000 1.156 71 A CA 1.673 53.695 52.037 -0.026 0.000 0.701 71 A CB -0.102 18.876 19.000 -0.037 0.000 0.816 71 A HN 0.300 nan 8.150 nan 0.000 0.458 72 D N 0.765 121.146 120.400 -0.032 0.000 2.078 72 D HA -0.117 4.523 4.640 -0.000 0.000 0.193 72 D C -0.514 175.776 176.300 -0.016 0.000 0.990 72 D CA 1.717 55.697 54.000 -0.034 0.000 0.827 72 D CB -1.721 39.072 40.800 -0.012 0.000 0.975 72 D HN 0.333 nan 8.370 nan 0.000 0.451 73 P HA -0.077 nan 4.420 nan 0.000 0.219 73 P C 1.826 179.137 177.300 0.017 0.000 1.146 73 P CA 0.752 63.863 63.100 0.018 0.000 0.808 73 P CB 0.056 31.769 31.700 0.021 0.000 0.779 74 V N 1.050 120.965 119.914 0.001 0.000 2.270 74 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 74 V C 2.847 178.932 176.094 -0.016 0.000 1.043 74 V CA 2.279 64.578 62.300 -0.002 0.000 1.014 74 V CB -1.837 29.981 31.823 -0.008 0.000 0.645 74 V HN 0.104 nan 8.190 nan 0.000 0.447 75 A N -0.713 122.074 122.820 -0.056 0.000 1.908 75 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 75 A C 2.424 179.985 177.584 -0.038 0.000 1.181 75 A CA 2.625 54.608 52.037 -0.091 0.000 0.627 75 A CB -1.036 17.844 19.000 -0.201 0.000 0.818 75 A HN 0.460 nan 8.150 nan 0.000 0.445 76 T N -0.847 113.705 114.554 -0.004 0.000 2.821 76 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 76 T C 2.252 177.032 174.700 0.132 0.000 1.046 76 T CA 1.577 63.712 62.100 0.058 0.000 1.139 76 T CB -0.298 68.627 68.868 0.095 0.000 0.871 76 T HN 0.475 nan 8.240 nan 0.000 0.454 77 S N 0.251 116.009 115.700 0.096 0.000 2.372 77 S HA -0.072 4.398 4.470 -0.000 0.000 0.227 77 S C 1.134 175.782 174.600 0.080 0.000 1.044 77 S CA 0.636 58.892 58.200 0.093 0.000 1.050 77 S CB -0.254 62.979 63.200 0.055 0.000 0.901 77 S HN 0.297 nan 8.310 nan 0.000 0.447 81 A N 1.302 124.183 122.820 0.102 0.000 2.313 81 A HA 0.312 4.632 4.320 -0.000 0.000 0.261 81 A C 0.050 177.656 177.584 0.036 0.000 1.090 81 A CA -0.188 51.887 52.037 0.062 0.000 0.807 81 A CB 0.448 19.476 19.000 0.047 0.000 1.055 81 A HN 0.062 nan 8.150 nan 0.000 0.492 82 D N -0.323 120.092 120.400 0.025 0.000 2.382 82 D HA 0.495 5.135 4.640 -0.000 0.000 0.240 82 D C 0.804 177.102 176.300 -0.003 0.000 1.146 82 D CA 1.861 55.868 54.000 0.011 0.000 0.897 82 D CB 0.982 41.786 40.800 0.008 0.000 1.197 82 D HN 1.092 nan 8.370 nan 0.000 0.432 83 G N 0.395 109.187 108.800 -0.013 0.000 2.280 83 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.277 83 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.277 83 G C -0.708 174.167 174.900 -0.042 0.000 1.288 83 G CA -0.480 44.603 45.100 -0.029 0.000 1.075 83 G HN 0.693 nan 8.290 nan 0.000 0.480 84 R N 0.437 120.899 120.500 -0.064 0.000 2.707 84 R HA 0.519 4.859 4.340 -0.000 0.000 0.270 84 R C 0.288 176.527 176.300 -0.102 0.000 1.083 84 R CA 0.160 56.211 56.100 -0.081 0.000 1.182 84 R CB 0.700 30.939 30.300 -0.101 0.000 1.084 84 R HN 0.674 nan 8.270 nan 0.000 0.528 85 E N 2.717 122.845 120.200 -0.120 0.000 2.081 85 E HA 0.052 4.402 4.350 -0.000 0.000 0.270 85 E C -0.642 175.786 176.600 -0.285 0.000 1.180 85 E CA -0.459 55.834 56.400 -0.179 0.000 0.926 85 E CB 0.410 30.013 29.700 -0.161 0.000 1.035 85 E HN 0.376 nan 8.360 nan 0.000 0.418 86 I N 4.898 125.328 120.570 -0.232 0.000 2.354 86 I HA 0.251 4.421 4.170 -0.000 0.000 0.292 86 I C 0.285 176.286 176.117 -0.193 0.000 0.989 86 I CA -0.690 60.502 61.300 -0.179 0.000 1.188 86 I CB 0.796 38.798 38.000 0.004 0.000 1.342 86 I HN 0.626 nan 8.210 nan 0.000 0.457 87 H N 3.105 122.216 119.070 0.068 0.000 2.500 87 H HA 0.772 5.328 4.556 -0.000 0.000 0.351 87 H C 0.115 175.493 175.328 0.083 0.000 1.281 87 H CA -0.599 55.484 56.048 0.058 0.000 1.368 87 H CB 1.411 31.217 29.762 0.073 0.000 1.616 87 H HN 0.784 nan 8.280 nan 0.000 0.591 88 A N 0.544 123.490 122.820 0.210 0.000 2.435 88 A HA 0.730 5.050 4.320 -0.000 0.000 0.296 88 A C -1.396 176.294 177.584 0.177 0.000 1.147 88 A CA -0.611 51.474 52.037 0.079 0.000 0.775 88 A CB 0.899 19.888 19.000 -0.019 0.000 1.340 88 A HN 0.648 nan 8.150 nan 0.000 0.427 89 F N -2.292 117.688 119.950 0.049 0.000 2.711 89 F HA 0.772 5.299 4.527 -0.000 0.000 0.313 89 F C -1.448 174.369 175.800 0.028 0.000 1.141 89 F CA -1.208 56.814 58.000 0.035 0.000 0.941 89 F CB 1.378 40.398 39.000 0.034 0.000 1.349 89 F HN 0.354 nan 8.300 nan 0.000 0.464 90 V N 2.211 122.289 119.914 0.273 0.000 2.525 90 V HA 0.439 4.559 4.120 -0.000 0.000 0.299 90 V C -0.788 175.441 176.094 0.224 0.000 1.034 90 V CA -0.874 61.520 62.300 0.157 0.000 0.863 90 V CB 1.606 33.475 31.823 0.076 0.000 0.999 90 V HN 0.771 nan 8.190 nan 0.000 0.423 91 V N 5.704 125.749 119.914 0.218 0.000 2.389 91 V HA 0.333 4.452 4.120 -0.000 0.000 0.264 91 V C 0.818 176.967 176.094 0.092 0.000 1.049 91 V CA -0.513 61.883 62.300 0.162 0.000 0.932 91 V CB 0.472 32.395 31.823 0.167 0.000 1.011 91 V HN 0.766 nan 8.190 nan 0.000 0.475 92 R N 3.632 124.176 120.500 0.072 0.000 2.623 92 R HA 0.088 4.428 4.340 -0.000 0.000 0.271 92 R C 1.240 177.566 176.300 0.043 0.000 1.043 92 R CA -0.112 56.017 56.100 0.049 0.000 1.083 92 R CB 0.731 31.057 30.300 0.043 0.000 0.974 92 R HN 0.833 nan 8.270 nan 0.000 0.436 93 K N 0.744 121.164 120.400 0.033 0.000 2.323 93 K HA 0.084 4.404 4.320 -0.000 0.000 0.197 93 K C -0.072 176.545 176.600 0.028 0.000 1.043 93 K CA 0.607 56.911 56.287 0.029 0.000 0.997 93 K CB 0.536 33.050 32.500 0.024 0.000 0.807 93 K HN 0.437 nan 8.250 nan 0.000 0.497 94 E N 0.515 120.733 120.200 0.029 0.000 2.320 94 E HA 0.537 4.887 4.350 -0.000 0.000 0.264 94 E C -0.870 175.764 176.600 0.057 0.000 0.923 94 E CA -0.970 55.451 56.400 0.036 0.000 0.796 94 E CB 1.882 31.599 29.700 0.028 0.000 1.262 94 E HN 0.290 nan 8.360 nan 0.000 0.428 98 H N 1.179 120.253 119.070 0.006 0.000 2.929 98 H HA 0.607 5.164 4.556 0.000 0.000 0.317 98 H C 0.939 176.270 175.328 0.005 0.000 1.031 98 H CA 0.973 57.024 56.048 0.006 0.000 1.466 98 H CB 1.128 30.893 29.762 0.006 0.000 1.482 98 H HN 0.667 nan 8.280 nan 0.000 0.561 102 R N -1.201 119.329 120.500 0.050 0.000 2.634 102 R HA 0.555 4.895 4.340 -0.000 0.000 0.263 102 R C 0.433 176.758 176.300 0.042 0.000 1.060 102 R CA 0.198 56.321 56.100 0.039 0.000 0.898 102 R CB 1.052 31.369 30.300 0.028 0.000 1.253 102 R HN 0.706 nan 8.270 nan 0.000 0.461 103 R N 1.446 121.965 120.500 0.033 0.000 2.070 103 R HA 0.057 4.397 4.340 -0.000 0.000 0.233 103 R C 0.913 177.237 176.300 0.039 0.000 1.137 103 R CA 1.554 57.673 56.100 0.033 0.000 0.945 103 R CB -0.907 29.403 30.300 0.017 0.000 0.845 103 R HN 0.427 nan 8.270 nan 0.000 0.430 104 I N 1.275 121.861 120.570 0.026 0.000 2.339 104 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 104 I C -0.447 175.707 176.117 0.061 0.000 0.994 104 I CA -0.614 60.714 61.300 0.047 0.000 1.191 104 I CB 2.119 40.092 38.000 -0.044 0.000 1.343 104 I HN 0.322 nan 8.210 nan 0.000 0.458 105 E N 4.404 124.670 120.200 0.109 0.000 2.283 105 E HA 0.750 5.100 4.350 -0.000 0.000 0.271 105 E C 0.260 176.937 176.600 0.128 0.000 1.031 105 E CA -0.184 56.271 56.400 0.093 0.000 0.868 105 E CB 1.834 31.579 29.700 0.075 0.000 1.094 105 E HN 0.827 nan 8.360 nan 0.000 0.401 106 G N 2.196 111.047 108.800 0.084 0.000 2.462 106 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.685 106 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.685 106 G C -2.686 172.242 174.900 0.045 0.000 1.295 106 G CA -1.251 43.899 45.100 0.084 0.000 0.941 106 G HN 0.399 nan 8.290 nan 0.000 0.554 107 P HA 0.242 nan 4.420 nan 0.000 0.264 107 P C 0.032 177.335 177.300 0.005 0.000 1.173 107 P CA 0.223 63.306 63.100 -0.030 0.000 0.761 107 P CB 0.191 31.819 31.700 -0.120 0.000 0.794 108 D N 0.847 121.238 120.400 -0.014 0.000 2.658 108 D HA -0.061 4.579 4.640 -0.000 0.000 0.230 108 D C 1.005 177.287 176.300 -0.029 0.000 1.118 108 D CA 0.565 54.551 54.000 -0.022 0.000 0.848 108 D CB 0.409 41.198 40.800 -0.018 0.000 1.160 108 D HN -0.035 nan 8.370 nan 0.000 0.497 109 V N 3.655 123.520 119.914 -0.082 0.000 3.644 109 V HA 0.007 4.127 4.120 -0.000 0.000 0.267 109 V C 0.494 176.522 176.094 -0.109 0.000 1.277 109 V CA 0.029 62.243 62.300 -0.143 0.000 1.096 109 V CB 0.748 32.360 31.823 -0.352 0.000 0.828 109 V HN 0.486 nan 8.190 nan 0.000 0.446 110 V N 1.749 121.618 119.914 -0.076 0.000 2.540 110 V HA 0.438 4.558 4.120 -0.000 0.000 0.297 110 V C 1.322 177.394 176.094 -0.037 0.000 1.024 110 V CA 1.146 63.413 62.300 -0.057 0.000 1.105 110 V CB 0.116 31.913 31.823 -0.043 0.000 0.938 110 V HN 0.876 nan 8.190 nan 0.000 0.482 111 G N 4.173 112.952 108.800 -0.036 0.000 2.155 111 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.257 111 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.257 111 G C 0.067 174.961 174.900 -0.011 0.000 0.983 111 G CA 0.660 45.748 45.100 -0.021 0.000 0.676 111 G HN 0.914 nan 8.290 nan 0.000 0.528 112 K N 0.271 120.661 120.400 -0.015 0.000 2.118 112 K HA 0.602 4.922 4.320 -0.000 0.000 0.254 112 K C 0.518 177.126 176.600 0.013 0.000 0.961 112 K CA -0.574 55.719 56.287 0.010 0.000 0.876 112 K CB 0.856 33.371 32.500 0.024 0.000 1.077 112 K HN 0.103 nan 8.250 nan 0.000 0.440 113 K N 1.359 121.785 120.400 0.044 0.000 2.297 113 K HA 0.328 4.648 4.320 -0.000 0.000 0.286 113 K C -0.891 175.788 176.600 0.132 0.000 1.053 113 K CA -0.403 55.923 56.287 0.064 0.000 0.940 113 K CB 1.067 33.612 32.500 0.074 0.000 1.019 113 K HN 0.179 nan 8.250 nan 0.000 0.475 114 V N 4.395 124.369 119.914 0.099 0.000 2.760 114 V HA 0.242 4.362 4.120 -0.000 0.000 0.309 114 V C -1.161 174.960 176.094 0.044 0.000 1.077 114 V CA -1.045 61.341 62.300 0.144 0.000 0.910 114 V CB 2.119 33.993 31.823 0.086 0.000 1.008 114 V HN 0.561 nan 8.190 nan 0.000 0.424 115 L N 6.414 127.603 121.223 -0.057 0.000 2.264 115 L HA 0.629 4.969 4.340 -0.000 0.000 0.289 115 L C -0.397 176.434 176.870 -0.065 0.000 1.044 115 L CA 0.214 54.893 54.840 -0.268 0.000 0.807 115 L CB 1.533 43.056 42.059 -0.893 0.000 1.192 115 L HN 0.436 nan 8.230 nan 0.000 0.425 116 V N 6.402 126.311 119.914 -0.007 0.000 2.461 116 V HA 0.408 4.528 4.120 -0.000 0.000 0.275 116 V C 0.172 176.268 176.094 0.003 0.000 1.047 116 V CA -0.189 62.138 62.300 0.044 0.000 0.955 116 V CB 1.241 33.112 31.823 0.080 0.000 0.988 116 V HN 0.685 nan 8.190 nan 0.000 0.471 117 V N 2.359 122.252 119.914 -0.036 0.000 3.019 117 V HA 0.829 4.949 4.120 -0.000 0.000 0.317 117 V C -0.513 175.587 176.094 0.010 0.000 1.094 117 V CA -0.656 61.634 62.300 -0.016 0.000 1.000 117 V CB 2.286 34.077 31.823 -0.054 0.000 1.060 117 V HN 0.746 nan 8.190 nan 0.000 0.443 118 E N 0.485 120.707 120.200 0.037 0.000 2.413 118 E HA 0.290 4.640 4.350 -0.000 0.000 0.277 118 E C -0.579 176.045 176.600 0.040 0.000 0.958 118 E CA -0.132 56.295 56.400 0.044 0.000 0.779 118 E CB 2.635 32.383 29.700 0.080 0.000 1.278 118 E HN 0.983 nan 8.360 nan 0.000 0.456 119 D N 0.270 120.688 120.400 0.031 0.000 2.121 119 D HA -0.070 4.570 4.640 -0.000 0.000 0.209 119 D C 0.682 177.005 176.300 0.037 0.000 0.981 119 D CA 0.857 54.874 54.000 0.028 0.000 0.875 119 D CB -0.416 40.395 40.800 0.019 0.000 1.016 119 D HN 0.240 nan 8.370 nan 0.000 0.452 120 T N -0.278 114.297 114.554 0.034 0.000 2.809 120 T HA 0.505 4.855 4.350 -0.000 0.000 0.284 120 T C -0.973 173.754 174.700 0.045 0.000 0.992 120 T CA -0.641 61.480 62.100 0.035 0.000 0.957 120 T CB 1.006 69.883 68.868 0.015 0.000 0.942 120 T HN 0.326 nan 8.240 nan 0.000 0.439 121 T N 1.873 116.469 114.554 0.069 0.000 2.779 121 T HA 0.516 4.866 4.350 -0.000 0.000 0.280 121 T C 1.231 175.945 174.700 0.024 0.000 0.987 121 T CA -0.026 62.110 62.100 0.061 0.000 0.966 121 T CB 1.456 70.393 68.868 0.115 0.000 0.933 121 T HN 0.681 nan 8.240 nan 0.000 0.442 122 T N 0.400 114.952 114.554 -0.003 0.000 3.401 122 T HA 0.027 4.377 4.350 -0.000 0.000 0.225 122 T C 2.089 176.764 174.700 -0.042 0.000 0.961 122 T CA 1.245 63.333 62.100 -0.020 0.000 1.429 122 T CB -1.146 67.712 68.868 -0.016 0.000 1.213 122 T HN 0.735 nan 8.240 nan 0.000 0.440 123 T N -1.603 112.925 114.554 -0.043 0.000 3.023 123 T HA 0.402 4.752 4.350 -0.000 0.000 0.266 123 T C 1.873 176.520 174.700 -0.088 0.000 1.093 123 T CA 1.070 63.137 62.100 -0.056 0.000 1.129 123 T CB -0.545 68.300 68.868 -0.038 0.000 0.899 123 T HN 1.428 nan 8.240 nan 0.000 0.491 124 G N 1.227 109.974 108.800 -0.089 0.000 2.184 124 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.206 124 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.206 124 G C 0.624 175.490 174.900 -0.057 0.000 0.995 124 G CA 0.445 45.475 45.100 -0.116 0.000 0.651 124 G HN 0.602 nan 8.290 nan 0.000 0.511 125 N N 0.566 119.245 118.700 -0.035 0.000 2.106 125 N HA -0.039 4.701 4.740 -0.000 0.000 0.188 125 N C 2.333 177.842 175.510 -0.003 0.000 1.029 125 N CA 2.418 55.457 53.050 -0.018 0.000 0.848 125 N CB -0.205 38.273 38.487 -0.014 0.000 1.007 125 N HN 0.299 nan 8.380 nan 0.000 0.423 126 S N -0.123 115.580 115.700 0.005 0.000 2.356 126 S HA 0.018 4.488 4.470 -0.000 0.000 0.223 126 S C -1.092 173.526 174.600 0.029 0.000 1.032 126 S CA 1.261 59.472 58.200 0.018 0.000 1.005 126 S CB -0.974 62.238 63.200 0.021 0.000 0.867 126 S HN 0.405 nan 8.310 nan 0.000 0.449 127 P HA -0.002 nan 4.420 nan 0.000 0.223 127 P C 1.380 178.705 177.300 0.041 0.000 1.151 127 P CA 0.526 63.656 63.100 0.051 0.000 0.787 127 P CB -0.108 31.639 31.700 0.078 0.000 0.788 128 L N 0.043 121.278 121.223 0.019 0.000 2.141 128 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 128 L C 2.220 179.099 176.870 0.016 0.000 1.094 128 L CA 1.967 56.813 54.840 0.010 0.000 0.763 128 L CB -2.077 39.978 42.059 -0.006 0.000 0.908 128 L HN 0.026 nan 8.230 nan 0.000 0.437 129 T N -0.227 114.339 114.554 0.020 0.000 2.788 129 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 129 T C 1.938 176.659 174.700 0.035 0.000 1.044 129 T CA 1.262 63.376 62.100 0.023 0.000 1.139 129 T CB -0.158 68.724 68.868 0.023 0.000 0.867 129 T HN 0.413 nan 8.240 nan 0.000 0.454 130 A N 0.941 123.793 122.820 0.053 0.000 1.897 130 A HA 0.031 4.351 4.320 -0.000 0.000 0.215 130 A C 2.581 180.208 177.584 0.071 0.000 1.181 130 A CA 0.988 53.077 52.037 0.086 0.000 0.620 130 A CB -0.923 18.149 19.000 0.120 0.000 0.821 130 A HN 0.333 nan 8.150 nan 0.000 0.443 131 V N 0.391 120.336 119.914 0.050 0.000 2.287 131 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 131 V C 2.467 178.563 176.094 0.004 0.000 1.053 131 V CA 2.464 64.778 62.300 0.024 0.000 1.027 131 V CB -0.724 31.108 31.823 0.014 0.000 0.646 131 V HN 0.547 nan 8.190 nan 0.000 0.447 132 K N 0.050 120.453 120.400 0.006 0.000 2.103 132 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 132 K C 2.255 178.851 176.600 -0.007 0.000 1.048 132 K CA 1.538 57.823 56.287 -0.002 0.000 0.930 132 K CB -0.398 32.102 32.500 0.001 0.000 0.716 132 K HN 0.500 nan 8.250 nan 0.000 0.444 133 A N 1.049 123.870 122.820 0.001 0.000 1.929 133 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 133 A C 2.077 179.639 177.584 -0.037 0.000 1.176 133 A CA 1.020 53.053 52.037 -0.008 0.000 0.628 133 A CB -0.436 18.570 19.000 0.011 0.000 0.816 133 A HN 0.133 nan 8.150 nan 0.000 0.444 134 L N -1.052 120.142 121.223 -0.049 0.000 2.056 134 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 134 L C 2.849 179.670 176.870 -0.081 0.000 1.078 134 L CA 1.279 56.056 54.840 -0.104 0.000 0.749 134 L CB -0.430 41.559 42.059 -0.116 0.000 0.901 134 L HN 0.329 nan 8.230 nan 0.000 0.433 135 R N 0.141 120.610 120.500 -0.052 0.000 2.083 135 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 135 R C 2.170 178.446 176.300 -0.040 0.000 1.137 135 R CA 1.746 57.820 56.100 -0.043 0.000 0.951 135 R CB -0.361 29.920 30.300 -0.031 0.000 0.851 135 R HN 0.479 nan 8.270 nan 0.000 0.434 136 E N 0.442 120.621 120.200 -0.035 0.000 2.153 136 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 136 E C 1.990 178.567 176.600 -0.038 0.000 0.988 136 E CA 1.013 57.395 56.400 -0.030 0.000 0.811 136 E CB -0.131 29.556 29.700 -0.022 0.000 0.746 136 E HN 0.371 nan 8.360 nan 0.000 0.466 137 A N 0.891 123.679 122.820 -0.053 0.000 1.972 137 A HA 0.032 4.352 4.320 -0.000 0.000 0.219 137 A C 1.941 179.489 177.584 -0.060 0.000 1.169 137 A CA 1.443 53.441 52.037 -0.065 0.000 0.635 137 A CB -0.459 18.480 19.000 -0.101 0.000 0.810 137 A HN 0.398 nan 8.150 nan 0.000 0.446 138 G N -2.771 105.993 108.800 -0.060 0.000 2.151 138 G HA2 0.284 4.244 3.960 -0.000 0.000 0.156 138 G HA3 0.284 4.244 3.960 -0.000 0.000 0.156 138 G C 0.105 174.970 174.900 -0.059 0.000 1.017 138 G CA 0.157 45.227 45.100 -0.050 0.000 0.686 138 G HN 1.470 nan 8.290 nan 0.000 0.503 139 A N -0.280 122.493 122.820 -0.079 0.000 2.295 139 A HA 0.816 5.136 4.320 -0.000 0.000 0.318 139 A C 0.201 177.747 177.584 -0.064 0.000 1.134 139 A CA -0.008 51.977 52.037 -0.085 0.000 0.827 139 A CB 1.004 19.915 19.000 -0.147 0.000 1.136 139 A HN 0.632 nan 8.150 nan 0.000 0.493 140 E N 1.479 121.649 120.200 -0.049 0.000 2.115 140 E HA 0.463 4.813 4.350 -0.000 0.000 0.282 140 E C -1.176 175.394 176.600 -0.051 0.000 0.987 140 E CA -0.478 55.895 56.400 -0.045 0.000 0.797 140 E CB 0.846 30.526 29.700 -0.033 0.000 1.086 140 E HN 0.392 nan 8.360 nan 0.000 0.397 141 V N 5.507 125.380 119.914 -0.068 0.000 2.461 141 V HA 0.034 4.154 4.120 -0.000 0.000 0.275 141 V C 1.029 177.024 176.094 -0.165 0.000 1.047 141 V CA -0.290 61.958 62.300 -0.087 0.000 0.955 141 V CB 1.248 33.029 31.823 -0.070 0.000 0.988 141 V HN 0.716 nan 8.190 nan 0.000 0.471 142 V N 3.555 123.328 119.914 -0.235 0.000 2.575 142 V HA 0.470 4.590 4.120 -0.000 0.000 0.242 142 V C 1.058 176.627 176.094 -0.875 0.000 1.045 142 V CA 1.615 63.659 62.300 -0.427 0.000 1.065 142 V CB 0.295 31.969 31.823 -0.248 0.000 0.717 142 V HN 1.077 nan 8.190 nan 0.000 0.467 143 G N -1.230 107.121 108.800 -0.749 0.000 2.349 143 G HA2 0.448 4.408 3.960 -0.000 0.000 0.294 143 G HA3 0.448 4.408 3.960 -0.000 0.000 0.294 143 G C -2.069 172.713 174.900 -0.197 0.000 1.380 143 G CA -0.345 44.299 45.100 -0.760 0.000 0.811 143 G HN -0.088 nan 8.290 nan 0.000 0.519 144 V N 0.456 120.419 119.914 0.081 0.000 2.409 144 V HA 0.764 4.884 4.120 -0.000 0.000 0.291 144 V C 0.360 176.597 176.094 0.238 0.000 1.020 144 V CA -0.165 62.252 62.300 0.195 0.000 0.848 144 V CB 1.085 33.068 31.823 0.267 0.000 0.990 144 V HN 1.524 nan 8.190 nan 0.000 0.430 145 A N 3.289 126.199 122.820 0.150 0.000 2.318 145 A HA 0.821 5.141 4.320 -0.000 0.000 0.317 145 A C -0.247 177.356 177.584 0.031 0.000 1.159 145 A CA -0.486 51.576 52.037 0.041 0.000 0.799 145 A CB 1.740 20.764 19.000 0.040 0.000 1.194 145 A HN 0.675 nan 8.150 nan 0.000 0.479 146 T N 1.403 115.955 114.554 -0.004 0.000 2.885 146 T HA 0.424 4.774 4.350 -0.000 0.000 0.285 146 T C 1.157 175.889 174.700 0.053 0.000 1.019 146 T CA -0.332 61.806 62.100 0.064 0.000 1.010 146 T CB 1.239 70.209 68.868 0.170 0.000 1.022 146 T HN 0.406 nan 8.240 nan 0.000 0.466 147 V N 3.368 123.311 119.914 0.049 0.000 2.307 147 V HA 0.066 4.186 4.120 -0.000 0.000 0.245 147 V C 0.679 176.805 176.094 0.053 0.000 1.045 147 V CA 1.100 63.426 62.300 0.043 0.000 1.024 147 V CB -0.103 31.737 31.823 0.029 0.000 0.651 147 V HN 0.642 nan 8.190 nan 0.000 0.449 148 V N 0.911 120.848 119.914 0.039 0.000 2.483 148 V HA 0.383 4.503 4.120 -0.000 0.000 0.297 148 V C -0.429 175.659 176.094 -0.010 0.000 1.027 148 V CA -0.831 61.470 62.300 0.001 0.000 0.855 148 V CB 1.763 33.581 31.823 -0.009 0.000 0.995 148 V HN 0.420 nan 8.190 nan 0.000 0.424 152 T N -4.421 110.114 114.554 -0.031 0.000 3.416 152 T HA 0.242 4.592 4.350 -0.000 0.000 0.298 152 T C 1.306 175.995 174.700 -0.019 0.000 0.874 152 T CA 0.857 62.944 62.100 -0.022 0.000 0.901 152 T CB -0.223 68.636 68.868 -0.015 0.000 1.215 152 T HN 0.928 nan 8.240 nan 0.000 0.677 153 G N 0.774 109.552 108.800 -0.036 0.000 3.042 153 G HA2 0.465 4.425 3.960 -0.000 0.000 0.212 153 G HA3 0.465 4.425 3.960 -0.000 0.000 0.212 153 G C 1.343 176.189 174.900 -0.090 0.000 1.166 153 G CA 0.469 45.542 45.100 -0.045 0.000 0.767 153 G HN 0.612 nan 8.290 nan 0.000 0.546 154 A N 1.126 123.858 122.820 -0.146 0.000 1.929 154 A HA 0.353 4.673 4.320 -0.000 0.000 0.216 154 A C 2.731 180.042 177.584 -0.456 0.000 1.176 154 A CA 1.829 53.677 52.037 -0.315 0.000 0.628 154 A CB -0.537 18.210 19.000 -0.422 0.000 0.816 154 A HN 0.585 nan 8.150 nan 0.000 0.444 155 A N 0.668 123.294 122.820 -0.323 0.000 1.902 155 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 155 A C 1.605 179.157 177.584 -0.054 0.000 1.181 155 A CA 2.016 53.975 52.037 -0.130 0.000 0.623 155 A CB -0.688 18.437 19.000 0.208 0.000 0.818 155 A HN 0.511 nan 8.150 nan 0.000 0.443 156 D N -0.652 119.722 120.400 -0.043 0.000 2.269 156 D HA 0.003 4.643 4.640 -0.000 0.000 0.208 156 D C 1.698 177.975 176.300 -0.038 0.000 0.963 156 D CA 0.925 54.914 54.000 -0.018 0.000 0.864 156 D CB -0.119 40.677 40.800 -0.007 0.000 0.936 156 D HN 0.266 nan 8.370 nan 0.000 0.505 157 V N 0.962 120.830 119.914 -0.077 0.000 2.407 157 V HA -0.132 3.988 4.120 -0.000 0.000 0.245 157 V C 2.148 178.202 176.094 -0.067 0.000 1.041 157 V CA 0.838 63.095 62.300 -0.072 0.000 1.040 157 V CB -0.220 31.549 31.823 -0.089 0.000 0.671 157 V HN 0.190 nan 8.190 nan 0.000 0.455 158 I N 1.138 121.649 120.570 -0.098 0.000 2.252 158 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 158 I C 2.743 178.859 176.117 -0.001 0.000 1.102 158 I CA 1.839 63.110 61.300 -0.049 0.000 1.385 158 I CB -1.782 36.193 38.000 -0.043 0.000 1.064 158 I HN 0.293 nan 8.210 nan 0.000 0.414 159 A N 1.095 123.922 122.820 0.011 0.000 1.978 159 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 159 A C 2.508 180.098 177.584 0.011 0.000 1.170 159 A CA 1.860 53.914 52.037 0.029 0.000 0.636 159 A CB -0.714 18.311 19.000 0.042 0.000 0.810 159 A HN 0.421 nan 8.150 nan 0.000 0.448 160 A N -0.684 122.136 122.820 -0.001 0.000 2.067 160 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 160 A C 1.626 179.206 177.584 -0.007 0.000 1.158 160 A CA 1.334 53.369 52.037 -0.005 0.000 0.661 160 A CB -0.212 18.782 19.000 -0.010 0.000 0.801 160 A HN 0.427 nan 8.150 nan 0.000 0.452 161 E N -0.899 119.296 120.200 -0.009 0.000 2.465 161 E HA 0.194 4.544 4.350 -0.000 0.000 0.191 161 E C 0.986 177.578 176.600 -0.013 0.000 1.053 161 E CA 0.542 56.934 56.400 -0.012 0.000 0.869 161 E CB -0.250 29.441 29.700 -0.014 0.000 0.977 161 E HN 0.729 nan 8.360 nan 0.000 0.483 162 G N 1.458 110.254 108.800 -0.007 0.000 2.198 162 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 162 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 162 G C -0.036 174.853 174.900 -0.018 0.000 1.042 162 G CA 0.246 45.341 45.100 -0.008 0.000 0.791 162 G HN 0.211 nan 8.290 nan 0.000 0.502 163 L N -0.448 120.771 121.223 -0.007 0.000 2.408 163 L HA 0.523 4.863 4.340 -0.000 0.000 0.268 163 L C 0.376 177.275 176.870 0.048 0.000 0.986 163 L CA -0.904 53.922 54.840 -0.024 0.000 0.820 163 L CB 2.080 44.117 42.059 -0.036 0.000 1.303 163 L HN 0.226 nan 8.230 nan 0.000 0.411 164 E N 1.735 121.970 120.200 0.058 0.000 2.354 164 E HA 0.116 4.466 4.350 -0.000 0.000 0.269 164 E C -1.770 175.033 176.600 0.340 0.000 1.036 164 E CA -0.245 56.291 56.400 0.227 0.000 0.876 164 E CB 1.102 31.033 29.700 0.385 0.000 1.009 164 E HN 0.404 nan 8.360 nan 0.000 0.416 165 Y N 4.066 124.483 120.300 0.194 0.000 2.350 165 Y HA 0.437 4.987 4.550 0.000 0.000 0.338 165 Y C -1.048 174.950 175.900 0.163 0.000 0.961 165 Y CA -0.688 57.524 58.100 0.187 0.000 1.100 165 Y CB 0.948 39.490 38.460 0.136 0.000 1.179 165 Y HN 0.450 nan 8.280 nan 0.000 0.454 166 R N 4.867 125.124 120.500 -0.404 0.000 2.837 166 R HA 0.554 4.894 4.340 -0.000 0.000 0.271 166 R C -1.822 174.156 176.300 -0.537 0.000 0.993 166 R CA -1.102 54.709 56.100 -0.481 0.000 0.931 166 R CB 2.489 32.601 30.300 -0.312 0.000 1.206 166 R HN 0.768 nan 8.270 nan 0.000 0.474 167 Y N -1.891 118.189 120.300 -0.367 0.000 2.597 167 Y HA 0.503 5.053 4.550 -0.000 0.000 0.340 167 Y C 0.137 175.953 175.900 -0.141 0.000 1.097 167 Y CA -1.184 56.764 58.100 -0.253 0.000 1.037 167 Y CB 0.927 39.253 38.460 -0.223 0.000 1.305 167 Y HN 0.365 nan 8.280 nan 0.000 0.463 168 I N 0.724 121.378 120.570 0.139 0.000 2.260 168 I HA -0.032 4.138 4.170 -0.000 0.000 0.237 168 I C -0.097 176.147 176.117 0.212 0.000 1.075 168 I CA 0.813 62.169 61.300 0.094 0.000 1.376 168 I CB -0.031 37.995 38.000 0.043 0.000 1.107 168 I HN 0.365 nan 8.210 nan 0.000 0.420 169 L N -0.008 121.330 121.223 0.191 0.000 2.330 169 L HA 0.557 4.897 4.340 -0.000 0.000 0.271 169 L C 0.495 177.348 176.870 -0.028 0.000 1.013 169 L CA -0.050 54.857 54.840 0.111 0.000 0.816 169 L CB 0.862 42.942 42.059 0.036 0.000 1.287 169 L HN 0.172 nan 8.230 nan 0.000 0.435 170 G N 0.645 109.390 108.800 -0.091 0.000 3.088 170 G HA2 0.344 4.304 3.960 -0.000 0.000 0.197 170 G HA3 0.344 4.304 3.960 -0.000 0.000 0.197 170 G C 0.476 175.300 174.900 -0.127 0.000 1.611 170 G CA -0.100 44.839 45.100 -0.267 0.000 0.771 170 G HN 0.320 nan 8.290 nan 0.000 0.789 171 L N 0.118 121.289 121.223 -0.088 0.000 2.296 171 L HA 0.224 4.564 4.340 -0.000 0.000 0.193 171 L C 2.691 179.547 176.870 -0.024 0.000 1.123 171 L CA 0.863 55.672 54.840 -0.051 0.000 0.805 171 L CB -1.127 40.908 42.059 -0.040 0.000 1.004 171 L HN 0.331 nan 8.230 nan 0.000 0.478 172 E N 0.469 120.664 120.200 -0.009 0.000 2.204 172 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 172 E C 1.582 178.183 176.600 0.001 0.000 0.990 172 E CA 0.820 57.220 56.400 -0.000 0.000 0.821 172 E CB -0.066 29.639 29.700 0.009 0.000 0.750 172 E HN 0.441 nan 8.360 nan 0.000 0.477 173 D N 0.699 121.101 120.400 0.004 0.000 2.117 173 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 173 D C 2.010 178.309 176.300 -0.002 0.000 0.987 173 D CA 0.834 54.838 54.000 0.007 0.000 0.829 173 D CB -0.007 40.804 40.800 0.017 0.000 0.961 173 D HN 0.231 nan 8.370 nan 0.000 0.460 174 L N -0.518 120.700 121.223 -0.009 0.000 2.509 174 L HA 0.154 4.494 4.340 -0.000 0.000 0.222 174 L C 1.272 178.135 176.870 -0.012 0.000 1.123 174 L CA 0.363 55.196 54.840 -0.012 0.000 0.856 174 L CB -0.147 41.901 42.059 -0.017 0.000 0.985 174 L HN 0.061 nan 8.230 nan 0.000 0.456 175 G N 0.836 109.630 108.800 -0.010 0.000 2.246 175 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.273 175 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.273 175 G C -0.256 174.638 174.900 -0.011 0.000 1.055 175 G CA 0.488 45.583 45.100 -0.009 0.000 0.851 175 G HN 0.369 nan 8.290 nan 0.000 0.500 176 L N 0.000 121.215 121.223 -0.014 0.000 2.949 176 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 176 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 176 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 176 L HN 0.000 nan 8.230 nan 0.000 0.502