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 3ox6_1_A DATA FIRST_RESID 15 DATA SEQUENCE MDRSLRPEEI EELREAFREF DKDKDGYINC RDLGNCMRTM GYMPTEMELI DATA SEQUENCE ELSQQINMNL GGHVDFDDFV ELMGPKLLAE TADMIGVKEL RDAFREFDTN DATA SEQUENCE GDGEISTSEL REAMRALLGH QVGHRDIEEI IRDVDLNGDG RVDFEEFVRM DATA SEQUENCE MSR 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 15 M HA 0.000 nan 4.480 nan 0.000 0.227 15 M C 0.000 176.284 176.300 -0.026 0.000 1.140 15 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 15 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 16 D N 1.324 121.711 120.400 -0.023 0.000 2.149 16 D HA -0.071 4.579 4.640 0.017 0.000 0.198 16 D C 0.373 176.675 176.300 0.004 0.000 0.990 16 D CA 1.645 55.640 54.000 -0.008 0.000 0.839 16 D CB 0.163 40.958 40.800 -0.008 0.000 0.948 16 D HN 0.533 nan 8.370 nan 0.000 0.460 17 R N -1.934 118.567 120.500 0.002 0.000 2.733 17 R HA 0.574 4.924 4.340 0.017 0.000 0.272 17 R C -0.858 175.445 176.300 0.004 0.000 1.029 17 R CA -0.842 55.266 56.100 0.013 0.000 0.888 17 R CB 0.883 31.195 30.300 0.020 0.000 1.251 17 R HN -0.243 nan 8.270 nan 0.000 0.464 18 S N 0.763 116.470 115.700 0.011 0.000 2.584 18 S HA 0.216 4.696 4.470 0.017 0.000 0.270 18 S C 0.324 174.928 174.600 0.007 0.000 1.346 18 S CA -0.636 57.566 58.200 0.004 0.000 1.018 18 S CB 0.252 63.458 63.200 0.010 0.000 0.899 18 S HN 0.327 nan 8.310 nan 0.000 0.542 19 L N 2.215 123.439 121.223 0.002 0.000 2.349 19 L HA 0.340 4.690 4.340 0.017 0.000 0.275 19 L C 0.944 177.829 176.870 0.026 0.000 1.115 19 L CA -0.336 54.511 54.840 0.012 0.000 0.820 19 L CB 0.457 42.517 42.059 0.003 0.000 1.135 19 L HN 0.527 nan 8.230 nan 0.000 0.445 20 R N 3.363 123.886 120.500 0.038 0.000 2.528 20 R HA 0.235 4.585 4.340 0.017 0.000 0.271 20 R C -1.639 174.693 176.300 0.052 0.000 1.056 20 R CA -1.716 54.410 56.100 0.043 0.000 1.117 20 R CB 0.430 30.761 30.300 0.052 0.000 1.085 20 R HN 0.336 nan 8.270 nan 0.000 0.530 21 P HA -0.169 nan 4.420 nan 0.000 0.216 21 P C 1.205 178.543 177.300 0.064 0.000 1.150 21 P CA 1.700 64.833 63.100 0.055 0.000 0.837 21 P CB 0.123 31.849 31.700 0.043 0.000 0.786 22 E N 0.506 120.745 120.200 0.064 0.000 2.204 22 E HA -0.213 4.147 4.350 0.017 0.000 0.194 22 E C 1.775 178.424 176.600 0.082 0.000 0.989 22 E CA 1.301 57.743 56.400 0.070 0.000 0.824 22 E CB -1.334 28.409 29.700 0.071 0.000 0.756 22 E HN 0.484 nan 8.360 nan 0.000 0.477 23 E N -0.606 119.643 120.200 0.082 0.000 2.158 23 E HA 0.089 4.449 4.350 0.017 0.000 0.191 23 E C 2.094 178.762 176.600 0.112 0.000 0.982 23 E CA 0.688 57.141 56.400 0.089 0.000 0.823 23 E CB -0.036 29.706 29.700 0.070 0.000 0.766 23 E HN 0.557 nan 8.360 nan 0.000 0.468 24 I N 1.175 121.815 120.570 0.116 0.000 2.315 24 I HA -0.236 3.944 4.170 0.017 0.000 0.248 24 I C 2.446 178.683 176.117 0.199 0.000 1.117 24 I CA 1.056 62.464 61.300 0.179 0.000 1.404 24 I CB 0.021 38.120 38.000 0.165 0.000 1.071 24 I HN 0.047 nan 8.210 nan 0.000 0.419 25 E N 1.203 121.479 120.200 0.126 0.000 2.085 25 E HA -0.281 4.079 4.350 0.017 0.000 0.194 25 E C 2.050 178.715 176.600 0.108 0.000 0.994 25 E CA 1.820 58.276 56.400 0.092 0.000 0.801 25 E CB -0.046 29.694 29.700 0.067 0.000 0.743 25 E HN 0.631 nan 8.360 nan 0.000 0.453 26 E N 0.177 120.453 120.200 0.126 0.000 2.158 26 E HA -0.151 4.209 4.350 0.017 0.000 0.191 26 E C 2.252 178.975 176.600 0.205 0.000 0.982 26 E CA 0.668 57.151 56.400 0.140 0.000 0.823 26 E CB -0.349 29.425 29.700 0.124 0.000 0.766 26 E HN 0.308 nan 8.360 nan 0.000 0.468 27 L N 0.862 122.240 121.223 0.260 0.000 2.012 27 L HA -0.166 4.183 4.340 0.017 0.000 0.210 27 L C 2.921 180.057 176.870 0.443 0.000 1.073 27 L CA 1.356 56.453 54.840 0.429 0.000 0.748 27 L CB -0.536 41.772 42.059 0.415 0.000 0.891 27 L HN 0.111 nan 8.230 nan 0.000 0.431 28 R N 0.286 120.960 120.500 0.290 0.000 2.112 28 R HA -0.239 4.111 4.340 0.017 0.000 0.242 28 R C 2.146 178.459 176.300 0.023 0.000 1.137 28 R CA 2.033 58.111 56.100 -0.036 0.000 0.944 28 R CB -0.582 29.635 30.300 -0.137 0.000 0.857 28 R HN 0.526 nan 8.270 nan 0.000 0.435 29 E N -0.048 120.191 120.200 0.066 0.000 2.077 29 E HA -0.151 4.209 4.350 0.017 0.000 0.193 29 E C 2.012 178.653 176.600 0.069 0.000 0.989 29 E CA 1.164 57.595 56.400 0.052 0.000 0.800 29 E CB -0.096 29.644 29.700 0.067 0.000 0.746 29 E HN 0.375 nan 8.360 nan 0.000 0.452 30 A N 0.836 123.740 122.820 0.141 0.000 1.898 30 A HA -0.167 4.163 4.320 0.017 0.000 0.216 30 A C 1.980 179.570 177.584 0.009 0.000 1.181 30 A CA 0.968 53.124 52.037 0.198 0.000 0.620 30 A CB -0.745 18.515 19.000 0.433 0.000 0.819 30 A HN 0.362 nan 8.150 nan 0.000 0.442 31 F N 1.128 120.767 119.950 -0.518 0.000 2.171 31 F HA -0.178 4.354 4.527 0.008 0.000 0.300 31 F C 2.796 178.449 175.800 -0.246 0.000 1.090 31 F CA 2.385 59.864 58.000 -0.869 0.000 1.293 31 F CB -0.231 38.267 39.000 -0.837 0.000 1.013 31 F HN 0.279 nan 8.300 nan 0.000 0.486 32 R N 0.630 121.008 120.500 -0.203 0.000 2.096 32 R HA -0.174 4.176 4.340 0.017 0.000 0.235 32 R C 2.085 178.277 176.300 -0.180 0.000 1.127 32 R CA 1.835 57.809 56.100 -0.210 0.000 0.968 32 R CB -1.634 28.612 30.300 -0.091 0.000 0.861 32 R HN 0.657 nan 8.270 nan 0.000 0.440 33 E N -1.099 119.049 120.200 -0.088 0.000 2.072 33 E HA -0.101 4.259 4.350 0.017 0.000 0.190 33 E C 1.876 178.452 176.600 -0.040 0.000 0.982 33 E CA 1.121 57.500 56.400 -0.035 0.000 0.803 33 E CB -0.220 29.503 29.700 0.038 0.000 0.755 33 E HN 0.635 nan 8.360 nan 0.000 0.453 34 F N 1.583 121.410 119.950 -0.204 0.000 2.102 34 F HA -0.157 4.378 4.527 0.013 0.000 0.298 34 F C 1.878 177.529 175.800 -0.250 0.000 1.105 34 F CA 2.035 59.945 58.000 -0.149 0.000 1.239 34 F CB -0.221 38.723 39.000 -0.093 0.000 0.991 34 F HN 0.027 nan 8.300 nan 0.000 0.474 35 D N 0.448 120.662 120.400 -0.311 0.000 2.117 35 D HA -0.140 4.510 4.640 0.017 0.000 0.198 35 D C 2.405 178.525 176.300 -0.300 0.000 0.982 35 D CA 2.250 56.006 54.000 -0.407 0.000 0.828 35 D CB -0.185 40.215 40.800 -0.665 0.000 0.967 35 D HN 0.316 nan 8.370 nan 0.000 0.464 36 K N 0.551 120.808 120.400 -0.238 0.000 2.097 36 K HA -0.138 4.192 4.320 0.017 0.000 0.206 36 K C 1.874 178.379 176.600 -0.159 0.000 1.049 36 K CA 1.841 58.031 56.287 -0.163 0.000 0.933 36 K CB -0.891 31.537 32.500 -0.119 0.000 0.717 36 K HN 0.171 nan 8.250 nan 0.000 0.442 37 D N -0.188 120.098 120.400 -0.190 0.000 2.144 37 D HA -0.015 4.635 4.640 0.017 0.000 0.200 37 D C 0.654 176.831 176.300 -0.205 0.000 0.978 37 D CA 0.869 54.764 54.000 -0.175 0.000 0.833 37 D CB -0.010 40.684 40.800 -0.177 0.000 0.961 37 D HN 0.514 nan 8.370 nan 0.000 0.470 38 K N 0.704 120.922 120.400 -0.304 0.000 2.297 38 K HA 0.364 4.694 4.320 0.017 0.000 0.286 38 K C -0.796 175.700 176.600 -0.174 0.000 1.053 38 K CA 0.233 56.338 56.287 -0.303 0.000 0.940 38 K CB 0.684 32.880 32.500 -0.508 0.000 1.019 38 K HN 0.022 nan 8.250 nan 0.000 0.475 39 D N 3.379 123.708 120.400 -0.118 0.000 2.363 39 D HA 0.391 5.041 4.640 0.017 0.000 0.258 39 D C 0.718 176.993 176.300 -0.041 0.000 1.259 39 D CA -0.137 53.820 54.000 -0.071 0.000 0.921 39 D CB 0.469 41.234 40.800 -0.058 0.000 1.201 39 D HN 0.720 nan 8.370 nan 0.000 0.524 40 G N -0.525 108.262 108.800 -0.021 0.000 4.655 40 G HA2 0.200 4.170 3.960 0.017 0.000 0.220 40 G HA3 0.200 4.170 3.960 0.017 0.000 0.220 40 G C 0.897 175.812 174.900 0.025 0.000 1.403 40 G CA 0.771 45.883 45.100 0.019 0.000 0.931 40 G HN 2.123 nan 8.290 nan 0.000 0.654 41 Y N -0.119 120.179 120.300 -0.003 0.000 2.468 41 Y HA 0.813 5.373 4.550 0.017 0.000 0.342 41 Y C 0.021 175.894 175.900 -0.045 0.000 1.021 41 Y CA -0.650 57.450 58.100 -0.000 0.000 1.079 41 Y CB 1.488 39.954 38.460 0.010 0.000 1.226 41 Y HN 0.925 nan 8.280 nan 0.000 0.460 42 I N 3.962 124.506 120.570 -0.042 0.000 2.353 42 I HA 0.259 4.439 4.170 0.017 0.000 0.293 42 I C 0.309 176.421 176.117 -0.009 0.000 0.992 42 I CA -0.662 60.593 61.300 -0.075 0.000 1.268 42 I CB 1.038 38.977 38.000 -0.102 0.000 1.387 42 I HN 0.871 nan 8.210 nan 0.000 0.478 43 N N 5.172 123.862 118.700 -0.016 0.000 2.483 43 N HA 0.082 4.832 4.740 0.017 0.000 0.269 43 N C 0.489 176.018 175.510 0.031 0.000 1.209 43 N CA -0.798 52.257 53.050 0.008 0.000 0.969 43 N CB 0.969 39.456 38.487 -0.000 0.000 1.173 43 N HN 0.628 nan 8.380 nan 0.000 0.475 44 C N 0.164 119.487 119.300 0.037 0.000 2.435 44 C HA -0.027 4.443 4.460 0.017 0.000 0.279 44 C C 2.807 177.828 174.990 0.051 0.000 1.321 44 C CA 0.306 59.354 59.018 0.051 0.000 1.752 44 C CB -1.543 26.223 27.740 0.043 0.000 1.959 44 C HN 0.908 nan 8.230 nan 0.000 0.500 45 R N 1.468 121.990 120.500 0.036 0.000 2.080 45 R HA -0.170 4.180 4.340 0.017 0.000 0.236 45 R C 1.670 177.996 176.300 0.044 0.000 1.137 45 R CA 2.343 58.464 56.100 0.034 0.000 0.943 45 R CB -0.438 29.875 30.300 0.021 0.000 0.846 45 R HN 0.406 nan 8.270 nan 0.000 0.431 46 D N 0.403 120.824 120.400 0.035 0.000 2.117 46 D HA -0.154 4.496 4.640 0.017 0.000 0.197 46 D C 1.874 178.229 176.300 0.092 0.000 0.987 46 D CA 0.872 54.895 54.000 0.039 0.000 0.829 46 D CB -0.296 40.500 40.800 -0.007 0.000 0.961 46 D HN 0.163 nan 8.370 nan 0.000 0.460 47 L N 1.035 122.326 121.223 0.113 0.000 2.012 47 L HA -0.066 4.284 4.340 0.017 0.000 0.210 47 L C 2.226 179.203 176.870 0.178 0.000 1.073 47 L CA 2.190 57.144 54.840 0.191 0.000 0.748 47 L CB -1.081 41.084 42.059 0.178 0.000 0.891 47 L HN 0.082 nan 8.230 nan 0.000 0.431 48 G N -0.879 107.996 108.800 0.126 0.000 2.446 48 G HA2 -0.322 3.648 3.960 0.017 0.000 0.217 48 G HA3 -0.322 3.648 3.960 0.017 0.000 0.217 48 G C 1.460 176.433 174.900 0.121 0.000 1.168 48 G CA 0.859 46.027 45.100 0.114 0.000 0.771 48 G HN 0.469 nan 8.290 nan 0.000 0.551 49 N N 0.270 119.034 118.700 0.107 0.000 2.166 49 N HA -0.141 4.609 4.740 0.017 0.000 0.186 49 N C 2.420 178.013 175.510 0.138 0.000 1.019 49 N CA 1.583 54.695 53.050 0.102 0.000 0.856 49 N CB -0.697 37.834 38.487 0.073 0.000 0.993 49 N HN 0.559 nan 8.380 nan 0.000 0.426 50 C N 0.273 119.685 119.300 0.187 0.000 2.450 50 C HA 0.133 4.603 4.460 0.017 0.000 0.279 50 C C 2.535 177.692 174.990 0.279 0.000 1.335 50 C CA 0.039 59.210 59.018 0.255 0.000 1.749 50 C CB -1.118 26.849 27.740 0.377 0.000 1.963 50 C HN 0.287 nan 8.230 nan 0.000 0.501 51 M N 0.589 120.336 119.600 0.245 0.000 2.229 51 M HA -0.049 4.441 4.480 0.017 0.000 0.264 51 M C 2.629 179.058 176.300 0.215 0.000 1.063 51 M CA 1.567 57.002 55.300 0.225 0.000 1.114 51 M CB -0.466 32.271 32.600 0.229 0.000 1.387 51 M HN 0.404 nan 8.290 nan 0.000 0.420 52 R N -0.520 120.081 120.500 0.168 0.000 2.148 52 R HA -0.032 4.318 4.340 0.017 0.000 0.223 52 R C 2.081 178.457 176.300 0.126 0.000 1.088 52 R CA 1.314 57.491 56.100 0.127 0.000 0.985 52 R CB -0.502 29.851 30.300 0.087 0.000 0.880 52 R HN 0.292 nan 8.270 nan 0.000 0.451 53 T N 1.678 116.317 114.554 0.140 0.000 2.881 53 T HA -0.126 4.234 4.350 0.017 0.000 0.270 53 T C 1.535 176.320 174.700 0.143 0.000 1.068 53 T CA 1.455 63.633 62.100 0.131 0.000 1.131 53 T CB -0.046 68.904 68.868 0.138 0.000 0.871 53 T HN 0.354 nan 8.240 nan 0.000 0.479 54 M N -0.620 119.083 119.600 0.172 0.000 2.431 54 M HA 0.568 5.058 4.480 0.017 0.000 0.237 54 M C 1.327 177.718 176.300 0.152 0.000 1.130 54 M CA 0.165 55.563 55.300 0.164 0.000 1.002 54 M CB 0.446 33.157 32.600 0.185 0.000 1.524 54 M HN 0.099 nan 8.290 nan 0.000 0.482 55 G N 0.472 109.362 108.800 0.150 0.000 2.163 55 G HA2 -0.285 3.685 3.960 0.017 0.000 0.213 55 G HA3 -0.285 3.685 3.960 0.017 0.000 0.213 55 G C -0.546 174.453 174.900 0.166 0.000 0.991 55 G CA -0.342 44.838 45.100 0.133 0.000 0.653 55 G HN 0.620 nan 8.290 nan 0.000 0.518 56 Y N 0.224 120.549 120.300 0.042 0.000 2.341 56 Y HA 0.760 5.319 4.550 0.014 0.000 0.337 56 Y C 0.127 176.043 175.900 0.026 0.000 1.014 56 Y CA -1.492 56.624 58.100 0.026 0.000 1.111 56 Y CB 1.502 39.971 38.460 0.015 0.000 1.194 56 Y HN 0.087 nan 8.280 nan 0.000 0.462 57 M N 10.182 129.478 119.600 -0.507 0.000 2.055 57 M HA 0.426 4.916 4.480 0.017 0.000 0.347 57 M C -2.675 173.303 176.300 -0.536 0.000 1.123 57 M CA -2.520 52.563 55.300 -0.362 0.000 1.035 57 M CB 0.633 33.103 32.600 -0.216 0.000 1.484 57 M HN 0.338 nan 8.290 nan 0.000 0.428 58 P HA 0.358 nan 4.420 nan 0.000 0.286 58 P C -0.770 176.509 177.300 -0.034 0.000 1.261 58 P CA -0.431 62.638 63.100 -0.053 0.000 0.821 58 P CB 0.663 32.457 31.700 0.157 0.000 1.013 59 T N -1.771 112.783 114.554 -0.000 0.000 2.766 59 T HA 0.058 4.418 4.350 0.017 0.000 0.295 59 T C 1.253 175.968 174.700 0.025 0.000 1.024 59 T CA -0.069 62.034 62.100 0.005 0.000 1.018 59 T CB 0.638 69.512 68.868 0.010 0.000 1.002 59 T HN 0.403 nan 8.240 nan 0.000 0.532 60 E N 0.318 120.529 120.200 0.018 0.000 2.150 60 E HA -0.122 4.238 4.350 0.017 0.000 0.193 60 E C 1.928 178.545 176.600 0.028 0.000 0.985 60 E CA 1.153 57.567 56.400 0.024 0.000 0.814 60 E CB -0.401 29.309 29.700 0.016 0.000 0.752 60 E HN 0.686 nan 8.360 nan 0.000 0.466 61 M N 0.717 120.332 119.600 0.025 0.000 2.099 61 M HA -0.084 4.406 4.480 0.017 0.000 0.262 61 M C 1.774 178.094 176.300 0.033 0.000 1.067 61 M CA 1.762 57.077 55.300 0.025 0.000 1.124 61 M CB -0.220 32.392 32.600 0.020 0.000 1.353 61 M HN 0.147 nan 8.290 nan 0.000 0.410 62 E N -0.445 119.782 120.200 0.045 0.000 2.097 62 E HA -0.235 4.125 4.350 0.017 0.000 0.196 62 E C 1.836 178.471 176.600 0.058 0.000 1.000 62 E CA 1.401 57.836 56.400 0.059 0.000 0.804 62 E CB -0.267 29.495 29.700 0.103 0.000 0.740 62 E HN 0.308 nan 8.360 nan 0.000 0.454 63 L N 0.649 121.909 121.223 0.063 0.000 1.994 63 L HA -0.196 4.154 4.340 0.017 0.000 0.208 63 L C 2.258 179.160 176.870 0.053 0.000 1.071 63 L CA 1.525 56.404 54.840 0.064 0.000 0.745 63 L CB -0.853 41.243 42.059 0.061 0.000 0.892 63 L HN 0.210 nan 8.230 nan 0.000 0.431 64 I N -0.722 119.873 120.570 0.041 0.000 2.194 64 I HA -0.338 3.842 4.170 0.017 0.000 0.246 64 I C 2.390 178.527 176.117 0.033 0.000 1.093 64 I CA 1.321 62.641 61.300 0.034 0.000 1.355 64 I CB -0.329 37.687 38.000 0.026 0.000 1.046 64 I HN 0.364 nan 8.210 nan 0.000 0.413 65 E N 0.789 121.008 120.200 0.030 0.000 2.028 65 E HA -0.188 4.172 4.350 0.017 0.000 0.191 65 E C 2.359 178.975 176.600 0.026 0.000 0.988 65 E CA 1.183 57.597 56.400 0.024 0.000 0.799 65 E CB -0.156 29.555 29.700 0.017 0.000 0.755 65 E HN 0.429 nan 8.360 nan 0.000 0.447 66 L N 1.155 122.397 121.223 0.031 0.000 2.083 66 L HA -0.192 4.158 4.340 0.017 0.000 0.209 66 L C 2.684 179.594 176.870 0.066 0.000 1.083 66 L CA 1.291 56.151 54.840 0.034 0.000 0.752 66 L CB -0.541 41.535 42.059 0.029 0.000 0.899 66 L HN 0.204 nan 8.230 nan 0.000 0.433 67 S N -0.633 115.112 115.700 0.075 0.000 2.368 67 S HA -0.281 4.199 4.470 0.017 0.000 0.225 67 S C 1.899 176.541 174.600 0.068 0.000 1.030 67 S CA 1.149 59.401 58.200 0.086 0.000 0.999 67 S CB -0.591 62.653 63.200 0.073 0.000 0.844 67 S HN 0.497 nan 8.310 nan 0.000 0.459 68 Q N 1.740 121.569 119.800 0.049 0.000 2.062 68 Q HA -0.295 4.055 4.340 0.017 0.000 0.209 68 Q C 2.186 178.209 176.000 0.039 0.000 0.996 68 Q CA 2.163 57.988 55.803 0.037 0.000 0.859 68 Q CB -0.603 28.151 28.738 0.026 0.000 0.920 68 Q HN 0.748 nan 8.270 nan 0.000 0.415 69 Q N -0.165 119.659 119.800 0.040 0.000 2.084 69 Q HA -0.092 4.258 4.340 0.017 0.000 0.202 69 Q C 2.352 178.390 176.000 0.063 0.000 0.978 69 Q CA 1.529 57.354 55.803 0.038 0.000 0.844 69 Q CB -0.012 28.740 28.738 0.023 0.000 0.898 69 Q HN 0.492 nan 8.270 nan 0.000 0.426 70 I N 0.491 121.120 120.570 0.099 0.000 2.162 70 I HA -0.271 3.909 4.170 0.017 0.000 0.238 70 I C 1.541 177.734 176.117 0.126 0.000 1.076 70 I CA 1.329 62.723 61.300 0.157 0.000 1.353 70 I CB -0.212 37.942 38.000 0.255 0.000 1.063 70 I HN 0.214 nan 8.210 nan 0.000 0.408 71 N N -0.162 118.596 118.700 0.098 0.000 2.409 71 N HA -0.068 4.682 4.740 0.017 0.000 0.179 71 N C 1.669 177.205 175.510 0.043 0.000 1.032 71 N CA 1.359 54.451 53.050 0.071 0.000 0.898 71 N CB 0.052 38.574 38.487 0.057 0.000 0.971 71 N HN 0.336 nan 8.380 nan 0.000 0.441 72 M N -0.491 119.131 119.600 0.036 0.000 2.879 72 M HA 0.246 4.735 4.480 0.017 0.000 0.241 72 M C 1.666 177.970 176.300 0.006 0.000 1.523 72 M CA 0.639 55.949 55.300 0.017 0.000 1.195 72 M CB -0.620 31.990 32.600 0.016 0.000 1.277 72 M HN -0.078 nan 8.290 nan 0.000 0.557 73 N N 1.133 119.840 118.700 0.013 0.000 2.173 73 N HA 0.132 4.881 4.740 0.017 0.000 0.184 73 N C 1.367 176.876 175.510 -0.000 0.000 1.025 73 N CA 1.400 54.453 53.050 0.005 0.000 0.852 73 N CB -0.061 38.431 38.487 0.009 0.000 0.998 73 N HN 0.574 nan 8.380 nan 0.000 0.427 74 L N 0.017 121.254 121.223 0.022 0.000 2.653 74 L HA 0.276 4.626 4.340 0.017 0.000 0.231 74 L C 0.849 177.714 176.870 -0.008 0.000 1.153 74 L CA -0.190 54.669 54.840 0.031 0.000 0.933 74 L CB -0.203 41.913 42.059 0.096 0.000 1.175 74 L HN 0.159 nan 8.230 nan 0.000 0.473 75 G N 0.408 109.184 108.800 -0.039 0.000 2.337 75 G HA2 -0.295 3.675 3.960 0.017 0.000 0.290 75 G HA3 -0.295 3.675 3.960 0.017 0.000 0.290 75 G C 1.081 176.018 174.900 0.062 0.000 1.003 75 G CA 0.524 45.574 45.100 -0.083 0.000 0.825 75 G HN 0.701 nan 8.290 nan 0.000 0.509 76 G N -1.785 107.111 108.800 0.160 0.000 2.162 76 G HA2 -0.301 3.669 3.960 0.017 0.000 0.260 76 G HA3 -0.301 3.669 3.960 0.017 0.000 0.260 76 G C 0.123 175.249 174.900 0.377 0.000 0.976 76 G CA 0.731 45.979 45.100 0.247 0.000 0.655 76 G HN 1.252 nan 8.290 nan 0.000 0.533 77 H N -0.423 118.726 119.070 0.131 0.000 2.685 77 H HA 0.491 5.057 4.556 0.017 0.000 0.286 77 H C -0.784 174.651 175.328 0.178 0.000 1.102 77 H CA -0.618 55.514 56.048 0.138 0.000 1.254 77 H CB 1.464 31.282 29.762 0.095 0.000 1.397 77 H HN 0.098 nan 8.280 nan 0.000 0.473 78 V N 4.627 124.746 119.914 0.341 0.000 2.532 78 V HA 0.038 4.168 4.120 0.017 0.000 0.294 78 V C -0.375 175.962 176.094 0.405 0.000 1.036 78 V CA -0.924 61.593 62.300 0.362 0.000 0.876 78 V CB 1.647 33.772 31.823 0.504 0.000 1.012 78 V HN 0.805 nan 8.190 nan 0.000 0.432 79 D N 2.857 123.406 120.400 0.247 0.000 2.549 79 D HA 0.269 4.919 4.640 0.017 0.000 0.270 79 D C 1.021 177.262 176.300 -0.099 0.000 1.181 79 D CA -0.866 53.248 54.000 0.191 0.000 1.070 79 D CB 0.682 41.548 40.800 0.112 0.000 1.154 79 D HN 0.213 nan 8.370 nan 0.000 0.602 80 F N 0.133 119.718 119.950 -0.608 0.000 2.202 80 F HA -0.109 4.433 4.527 0.024 0.000 0.301 80 F C 1.661 177.227 175.800 -0.390 0.000 1.082 80 F CA 1.686 59.090 58.000 -0.993 0.000 1.313 80 F CB -0.400 38.130 39.000 -0.783 0.000 1.024 80 F HN 0.471 nan 8.300 nan 0.000 0.495 81 D N -0.362 119.845 120.400 -0.320 0.000 2.123 81 D HA -0.164 4.486 4.640 0.017 0.000 0.200 81 D C 1.786 177.943 176.300 -0.237 0.000 0.976 81 D CA 1.523 55.336 54.000 -0.311 0.000 0.831 81 D CB -0.194 40.517 40.800 -0.148 0.000 0.974 81 D HN 0.174 nan 8.370 nan 0.000 0.469 82 D N -0.469 119.856 120.400 -0.125 0.000 2.149 82 D HA -0.182 4.468 4.640 0.017 0.000 0.198 82 D C 1.732 177.961 176.300 -0.117 0.000 0.990 82 D CA 0.609 54.563 54.000 -0.076 0.000 0.839 82 D CB -0.449 40.364 40.800 0.021 0.000 0.948 82 D HN 0.311 nan 8.370 nan 0.000 0.460 83 F N 1.176 120.944 119.950 -0.303 0.000 2.146 83 F HA -0.166 4.371 4.527 0.017 0.000 0.298 83 F C 2.216 177.813 175.800 -0.338 0.000 1.096 83 F CA 0.823 58.633 58.000 -0.316 0.000 1.275 83 F CB -0.093 38.739 39.000 -0.280 0.000 1.008 83 F HN -0.236 nan 8.300 nan 0.000 0.480 84 V N 0.522 120.237 119.914 -0.331 0.000 2.295 84 V HA -0.267 3.863 4.120 0.017 0.000 0.246 84 V C 2.411 178.329 176.094 -0.294 0.000 1.049 84 V CA 2.111 64.189 62.300 -0.370 0.000 1.024 84 V CB -0.634 30.876 31.823 -0.523 0.000 0.648 84 V HN 0.277 nan 8.190 nan 0.000 0.447 85 E N -0.125 119.924 120.200 -0.251 0.000 2.118 85 E HA -0.194 4.166 4.350 0.017 0.000 0.195 85 E C 2.175 178.649 176.600 -0.211 0.000 0.992 85 E CA 1.264 57.548 56.400 -0.193 0.000 0.804 85 E CB -0.231 29.381 29.700 -0.147 0.000 0.741 85 E HN 0.515 nan 8.360 nan 0.000 0.458 86 L N -0.373 120.689 121.223 -0.269 0.000 2.127 86 L HA -0.057 4.293 4.340 0.017 0.000 0.203 86 L C 2.247 178.898 176.870 -0.366 0.000 1.080 86 L CA 0.688 55.355 54.840 -0.288 0.000 0.768 86 L CB -0.106 41.768 42.059 -0.309 0.000 0.924 86 L HN 0.134 nan 8.230 nan 0.000 0.444 87 M N -1.311 117.986 119.600 -0.506 0.000 2.516 87 M HA 0.147 4.637 4.480 0.017 0.000 0.259 87 M C 2.235 178.330 176.300 -0.342 0.000 1.146 87 M CA 0.788 55.782 55.300 -0.509 0.000 1.122 87 M CB -1.434 30.699 32.600 -0.779 0.000 1.341 87 M HN 0.142 nan 8.290 nan 0.000 0.478 88 G N 2.614 111.251 108.800 -0.272 0.000 2.529 88 G HA2 -0.211 3.759 3.960 0.017 0.000 0.219 88 G HA3 -0.211 3.759 3.960 0.017 0.000 0.219 88 G C -0.987 173.811 174.900 -0.172 0.000 1.177 88 G CA 0.747 45.738 45.100 -0.181 0.000 0.773 88 G HN 0.323 nan 8.290 nan 0.000 0.573 89 P HA -0.037 nan 4.420 nan 0.000 0.220 89 P C 1.814 178.983 177.300 -0.219 0.000 1.148 89 P CA 1.156 64.157 63.100 -0.164 0.000 0.803 89 P CB 0.081 31.691 31.700 -0.150 0.000 0.782 90 K N -0.419 119.763 120.400 -0.362 0.000 2.044 90 K HA -0.015 4.315 4.320 0.017 0.000 0.204 90 K C 2.160 178.505 176.600 -0.426 0.000 1.049 90 K CA 0.712 56.598 56.287 -0.668 0.000 0.945 90 K CB -1.416 30.369 32.500 -1.191 0.000 0.724 90 K HN 0.197 nan 8.250 nan 0.000 0.440 91 L N 1.471 122.540 121.223 -0.257 0.000 2.021 91 L HA -0.208 4.142 4.340 0.017 0.000 0.215 91 L C 2.244 179.104 176.870 -0.016 0.000 1.074 91 L CA 1.367 56.167 54.840 -0.067 0.000 0.760 91 L CB -0.257 41.780 42.059 -0.036 0.000 0.889 91 L HN 0.108 nan 8.230 nan 0.000 0.433 92 L N -0.718 120.476 121.223 -0.049 0.000 2.456 92 L HA -0.087 4.263 4.340 0.017 0.000 0.224 92 L C 1.994 178.865 176.870 0.003 0.000 1.148 92 L CA 0.620 55.450 54.840 -0.017 0.000 0.825 92 L CB -0.466 41.575 42.059 -0.031 0.000 0.937 92 L HN 0.328 nan 8.230 nan 0.000 0.450 93 A N -0.994 121.835 122.820 0.015 0.000 2.465 93 A HA 0.152 4.482 4.320 0.017 0.000 0.255 93 A C 0.481 178.148 177.584 0.138 0.000 1.274 93 A CA -0.338 51.736 52.037 0.061 0.000 0.920 93 A CB -0.133 18.905 19.000 0.063 0.000 1.033 93 A HN 0.227 nan 8.150 nan 0.000 0.516 94 E N 1.527 121.812 120.200 0.141 0.000 2.360 94 E HA 0.290 4.650 4.350 0.017 0.000 0.269 94 E C 0.394 177.028 176.600 0.057 0.000 1.022 94 E CA 0.243 56.734 56.400 0.152 0.000 0.887 94 E CB 0.755 30.544 29.700 0.148 0.000 0.990 94 E HN 0.521 nan 8.360 nan 0.000 0.426 95 T N -0.517 114.052 114.554 0.025 0.000 2.912 95 T HA 0.448 4.808 4.350 0.017 0.000 0.280 95 T C 1.253 175.937 174.700 -0.026 0.000 0.989 95 T CA -0.366 61.723 62.100 -0.018 0.000 0.995 95 T CB 1.583 70.434 68.868 -0.028 0.000 1.077 95 T HN 0.437 nan 8.240 nan 0.000 0.531 96 A N 1.268 124.054 122.820 -0.056 0.000 1.971 96 A HA -0.215 4.115 4.320 0.017 0.000 0.222 96 A C 1.953 179.524 177.584 -0.022 0.000 1.182 96 A CA 2.169 54.174 52.037 -0.053 0.000 0.649 96 A CB -1.202 17.742 19.000 -0.093 0.000 0.818 96 A HN 0.982 nan 8.150 nan 0.000 0.458 97 D N -0.720 119.663 120.400 -0.028 0.000 2.264 97 D HA -0.120 4.530 4.640 0.017 0.000 0.208 97 D C 1.726 178.016 176.300 -0.016 0.000 0.966 97 D CA 1.273 55.260 54.000 -0.021 0.000 0.864 97 D CB -0.310 40.472 40.800 -0.031 0.000 0.933 97 D HN 0.595 nan 8.370 nan 0.000 0.499 98 M N -0.135 119.457 119.600 -0.015 0.000 2.501 98 M HA 0.174 4.664 4.480 0.017 0.000 0.261 98 M C 2.098 178.412 176.300 0.023 0.000 1.129 98 M CA 0.324 55.620 55.300 -0.008 0.000 1.126 98 M CB 0.492 33.081 32.600 -0.018 0.000 1.359 98 M HN -0.088 nan 8.290 nan 0.000 0.471 99 I N -0.040 120.549 120.570 0.031 0.000 2.585 99 I HA 0.145 4.325 4.170 0.017 0.000 0.254 99 I C 1.078 177.232 176.117 0.061 0.000 1.129 99 I CA 0.415 61.747 61.300 0.054 0.000 1.455 99 I CB -0.252 37.781 38.000 0.055 0.000 1.111 99 I HN 0.400 nan 8.210 nan 0.000 0.433 100 G N 0.405 109.239 108.800 0.055 0.000 2.758 100 G HA2 -0.179 3.791 3.960 0.017 0.000 0.686 100 G HA3 -0.179 3.791 3.960 0.017 0.000 0.686 100 G C 0.208 175.168 174.900 0.099 0.000 1.389 100 G CA -0.396 44.742 45.100 0.065 0.000 0.845 100 G HN -0.077 nan 8.290 nan 0.000 0.572 101 V N 1.326 121.300 119.914 0.100 0.000 2.453 101 V HA -0.086 4.044 4.120 0.017 0.000 0.247 101 V C 2.893 179.057 176.094 0.118 0.000 1.048 101 V CA 2.751 65.137 62.300 0.144 0.000 1.049 101 V CB -0.529 31.347 31.823 0.089 0.000 0.672 101 V HN 0.885 nan 8.190 nan 0.000 0.457 102 K N 0.458 120.901 120.400 0.072 0.000 2.057 102 K HA -0.244 4.086 4.320 0.017 0.000 0.207 102 K C 2.221 178.875 176.600 0.090 0.000 1.049 102 K CA 1.996 58.315 56.287 0.053 0.000 0.931 102 K CB -0.093 32.430 32.500 0.038 0.000 0.714 102 K HN 0.556 nan 8.250 nan 0.000 0.440 103 E N 0.417 120.683 120.200 0.110 0.000 2.107 103 E HA -0.126 4.234 4.350 0.017 0.000 0.191 103 E C 2.093 178.810 176.600 0.195 0.000 0.982 103 E CA 0.538 57.017 56.400 0.131 0.000 0.809 103 E CB 0.041 29.808 29.700 0.112 0.000 0.756 103 E HN 0.309 nan 8.360 nan 0.000 0.459 104 L N 0.542 121.906 121.223 0.234 0.000 2.012 104 L HA -0.208 4.142 4.340 0.017 0.000 0.210 104 L C 2.820 180.008 176.870 0.530 0.000 1.073 104 L CA 1.511 56.576 54.840 0.375 0.000 0.748 104 L CB -0.389 41.889 42.059 0.365 0.000 0.891 104 L HN 0.103 nan 8.230 nan 0.000 0.431 105 R N 0.357 121.082 120.500 0.374 0.000 2.081 105 R HA -0.173 4.177 4.340 0.017 0.000 0.235 105 R C 1.824 178.230 176.300 0.177 0.000 1.131 105 R CA 1.741 57.934 56.100 0.155 0.000 0.960 105 R CB -0.519 29.692 30.300 -0.149 0.000 0.856 105 R HN 0.255 nan 8.270 nan 0.000 0.436 106 D N 0.177 120.671 120.400 0.157 0.000 2.117 106 D HA -0.114 4.536 4.640 0.017 0.000 0.197 106 D C 1.721 178.129 176.300 0.181 0.000 0.987 106 D CA 1.838 55.922 54.000 0.140 0.000 0.829 106 D CB -0.394 40.476 40.800 0.118 0.000 0.961 106 D HN 0.407 nan 8.370 nan 0.000 0.460 107 A N 0.214 123.182 122.820 0.247 0.000 1.902 107 A HA -0.169 4.161 4.320 0.017 0.000 0.217 107 A C 2.131 179.817 177.584 0.171 0.000 1.181 107 A CA 1.007 53.224 52.037 0.300 0.000 0.623 107 A CB -0.978 18.272 19.000 0.416 0.000 0.818 107 A HN 0.272 nan 8.150 nan 0.000 0.443 108 F N 0.503 120.319 119.950 -0.224 0.000 2.134 108 F HA -0.142 4.393 4.527 0.014 0.000 0.299 108 F C 2.334 177.991 175.800 -0.238 0.000 1.097 108 F CA 1.977 59.528 58.000 -0.749 0.000 1.264 108 F CB -0.207 38.494 39.000 -0.498 0.000 1.001 108 F HN 0.196 nan 8.300 nan 0.000 0.479 109 R N 0.355 120.920 120.500 0.108 0.000 2.152 109 R HA -0.173 4.177 4.340 0.017 0.000 0.232 109 R C 1.929 178.231 176.300 0.002 0.000 1.117 109 R CA 1.875 58.008 56.100 0.055 0.000 0.981 109 R CB -0.264 30.094 30.300 0.098 0.000 0.870 109 R HN 0.413 nan 8.270 nan 0.000 0.451 110 E N -0.934 119.307 120.200 0.068 0.000 2.158 110 E HA -0.089 4.271 4.350 0.017 0.000 0.191 110 E C 1.517 178.155 176.600 0.063 0.000 0.982 110 E CA 0.848 57.296 56.400 0.079 0.000 0.823 110 E CB 0.006 29.788 29.700 0.137 0.000 0.766 110 E HN 0.328 nan 8.360 nan 0.000 0.468 111 F N 1.084 120.908 119.950 -0.209 0.000 2.113 111 F HA -0.129 4.406 4.527 0.013 0.000 0.297 111 F C 1.431 177.040 175.800 -0.318 0.000 1.103 111 F CA 0.536 58.385 58.000 -0.252 0.000 1.248 111 F CB 0.239 39.019 39.000 -0.367 0.000 0.999 111 F HN -0.085 nan 8.300 nan 0.000 0.475 112 D N 0.292 120.530 120.400 -0.270 0.000 2.551 112 D HA 0.012 4.662 4.640 0.017 0.000 0.223 112 D C 1.179 177.397 176.300 -0.137 0.000 1.144 112 D CA 0.245 54.067 54.000 -0.298 0.000 1.025 112 D CB 0.060 40.555 40.800 -0.509 0.000 1.085 112 D HN 0.192 nan 8.370 nan 0.000 0.506 113 T N -0.546 113.951 114.554 -0.095 0.000 2.995 113 T HA -0.177 4.183 4.350 0.017 0.000 0.269 113 T C 1.308 175.984 174.700 -0.041 0.000 1.091 113 T CA 0.484 62.548 62.100 -0.060 0.000 1.128 113 T CB -0.226 68.607 68.868 -0.059 0.000 0.891 113 T HN 0.318 nan 8.240 nan 0.000 0.492 114 N N 1.444 120.120 118.700 -0.040 0.000 2.313 114 N HA 0.184 4.934 4.740 0.017 0.000 0.207 114 N C 1.470 176.973 175.510 -0.012 0.000 1.141 114 N CA 0.310 53.347 53.050 -0.022 0.000 0.830 114 N CB -0.721 37.756 38.487 -0.017 0.000 1.008 114 N HN 0.528 nan 8.380 nan 0.000 0.481 115 G N 1.796 110.587 108.800 -0.015 0.000 2.280 115 G HA2 -0.384 3.586 3.960 0.017 0.000 0.282 115 G HA3 -0.384 3.586 3.960 0.017 0.000 0.282 115 G C 0.534 175.451 174.900 0.028 0.000 1.000 115 G CA 0.991 46.096 45.100 0.008 0.000 0.751 115 G HN 0.674 nan 8.290 nan 0.000 0.515 116 D N -1.164 119.252 120.400 0.026 0.000 2.347 116 D HA 0.297 4.947 4.640 0.017 0.000 0.215 116 D C 1.881 178.227 176.300 0.076 0.000 0.976 116 D CA 0.991 55.015 54.000 0.040 0.000 0.884 116 D CB -0.577 40.241 40.800 0.029 0.000 0.915 116 D HN 1.512 nan 8.370 nan 0.000 0.526 117 G N -0.546 108.332 108.800 0.130 0.000 2.179 117 G HA2 -0.191 3.779 3.960 0.017 0.000 0.220 117 G HA3 -0.191 3.779 3.960 0.017 0.000 0.220 117 G C -0.200 174.905 174.900 0.342 0.000 0.990 117 G CA 0.037 45.284 45.100 0.245 0.000 0.646 117 G HN 0.438 nan 8.290 nan 0.000 0.517 118 E N -0.341 119.984 120.200 0.209 0.000 2.369 118 E HA 0.641 5.000 4.350 0.017 0.000 0.270 118 E C -0.636 175.977 176.600 0.023 0.000 0.909 118 E CA -0.992 55.530 56.400 0.203 0.000 0.775 118 E CB 2.117 31.902 29.700 0.141 0.000 1.270 118 E HN 0.249 nan 8.360 nan 0.000 0.445 119 I N 1.762 122.332 120.570 -0.000 0.000 2.321 119 I HA 0.125 4.305 4.170 0.017 0.000 0.291 119 I C 0.635 176.770 176.117 0.030 0.000 0.998 119 I CA -0.412 60.857 61.300 -0.052 0.000 1.227 119 I CB 1.204 39.170 38.000 -0.056 0.000 1.368 119 I HN 0.450 nan 8.210 nan 0.000 0.466 120 S N 2.376 118.084 115.700 0.013 0.000 2.681 120 S HA 0.200 4.680 4.470 0.017 0.000 0.270 120 S C 1.373 175.992 174.600 0.031 0.000 1.209 120 S CA -0.016 58.199 58.200 0.025 0.000 0.988 120 S CB 1.372 64.579 63.200 0.011 0.000 1.006 120 S HN 0.773 nan 8.310 nan 0.000 0.558 121 T N -0.500 114.074 114.554 0.033 0.000 2.708 121 T HA -0.153 4.207 4.350 0.017 0.000 0.266 121 T C 1.829 176.540 174.700 0.019 0.000 1.037 121 T CA 1.720 63.841 62.100 0.036 0.000 1.146 121 T CB -1.452 67.442 68.868 0.043 0.000 0.865 121 T HN 0.602 nan 8.240 nan 0.000 0.435 122 S N 1.925 117.629 115.700 0.006 0.000 2.370 122 S HA -0.144 4.336 4.470 0.017 0.000 0.226 122 S C 2.015 176.595 174.600 -0.034 0.000 1.033 122 S CA 1.509 59.702 58.200 -0.012 0.000 1.011 122 S CB -0.554 62.638 63.200 -0.015 0.000 0.852 122 S HN 0.700 nan 8.310 nan 0.000 0.457 123 E N 0.764 120.943 120.200 -0.034 0.000 2.085 123 E HA -0.137 4.223 4.350 0.017 0.000 0.194 123 E C 2.082 178.632 176.600 -0.082 0.000 0.994 123 E CA 1.056 57.419 56.400 -0.062 0.000 0.801 123 E CB -0.282 29.385 29.700 -0.055 0.000 0.743 123 E HN 0.277 nan 8.360 nan 0.000 0.453 124 L N 1.126 122.342 121.223 -0.012 0.000 2.017 124 L HA -0.211 4.139 4.340 0.017 0.000 0.208 124 L C 2.625 179.461 176.870 -0.057 0.000 1.073 124 L CA 2.507 57.358 54.840 0.018 0.000 0.745 124 L CB -0.737 41.380 42.059 0.096 0.000 0.894 124 L HN 0.001 nan 8.230 nan 0.000 0.432 125 R N -0.366 120.110 120.500 -0.039 0.000 2.091 125 R HA -0.195 4.155 4.340 0.017 0.000 0.238 125 R C 2.165 178.409 176.300 -0.094 0.000 1.136 125 R CA 1.777 57.849 56.100 -0.047 0.000 0.959 125 R CB -1.580 28.709 30.300 -0.018 0.000 0.856 125 R HN 0.543 nan 8.270 nan 0.000 0.437 126 E N 0.004 120.138 120.200 -0.111 0.000 2.110 126 E HA 0.032 4.392 4.350 0.017 0.000 0.193 126 E C 2.228 178.700 176.600 -0.212 0.000 0.988 126 E CA 1.529 57.848 56.400 -0.135 0.000 0.804 126 E CB -0.345 29.284 29.700 -0.118 0.000 0.745 126 E HN 0.602 nan 8.360 nan 0.000 0.458 127 A N -0.164 122.455 122.820 -0.335 0.000 1.897 127 A HA -0.095 4.235 4.320 0.017 0.000 0.215 127 A C 2.019 179.362 177.584 -0.402 0.000 1.181 127 A CA 1.407 53.095 52.037 -0.581 0.000 0.620 127 A CB -0.350 17.814 19.000 -1.393 0.000 0.821 127 A HN 0.201 nan 8.150 nan 0.000 0.443 128 M N -0.092 119.350 119.600 -0.263 0.000 2.117 128 M HA -0.124 4.366 4.480 0.017 0.000 0.262 128 M C 2.097 178.290 176.300 -0.177 0.000 1.065 128 M CA 1.916 57.125 55.300 -0.152 0.000 1.114 128 M CB -1.234 31.311 32.600 -0.092 0.000 1.361 128 M HN 0.601 nan 8.290 nan 0.000 0.408 129 R N 1.074 121.470 120.500 -0.174 0.000 2.083 129 R HA -0.031 4.318 4.340 0.017 0.000 0.237 129 R C 1.968 178.185 176.300 -0.138 0.000 1.137 129 R CA 2.369 58.370 56.100 -0.164 0.000 0.951 129 R CB -1.252 28.979 30.300 -0.115 0.000 0.851 129 R HN 0.254 nan 8.270 nan 0.000 0.434 130 A N 0.469 123.208 122.820 -0.136 0.000 1.972 130 A HA -0.002 4.328 4.320 0.017 0.000 0.219 130 A C 2.312 179.850 177.584 -0.076 0.000 1.169 130 A CA 1.480 53.456 52.037 -0.102 0.000 0.635 130 A CB -0.440 18.489 19.000 -0.119 0.000 0.810 130 A HN 0.382 nan 8.150 nan 0.000 0.446 131 L N -1.230 119.940 121.223 -0.088 0.000 2.162 131 L HA 0.067 4.417 4.340 0.017 0.000 0.205 131 L C 1.985 178.833 176.870 -0.037 0.000 1.086 131 L CA 0.592 55.410 54.840 -0.036 0.000 0.778 131 L CB -0.124 41.934 42.059 -0.003 0.000 0.928 131 L HN 0.325 nan 8.230 nan 0.000 0.446 132 L N -1.144 120.023 121.223 -0.093 0.000 2.585 132 L HA 0.258 4.608 4.340 0.017 0.000 0.226 132 L C 1.550 178.397 176.870 -0.038 0.000 1.113 132 L CA 0.542 55.322 54.840 -0.100 0.000 0.876 132 L CB -0.169 41.716 42.059 -0.291 0.000 1.072 132 L HN 0.417 nan 8.230 nan 0.000 0.468 133 G N 0.855 109.623 108.800 -0.052 0.000 2.196 133 G HA2 -0.292 3.678 3.960 0.017 0.000 0.268 133 G HA3 -0.292 3.678 3.960 0.017 0.000 0.268 133 G C 0.275 175.220 174.900 0.076 0.000 0.975 133 G CA 0.830 45.939 45.100 0.015 0.000 0.648 133 G HN 0.626 nan 8.290 nan 0.000 0.538 134 H N -1.382 117.681 119.070 -0.012 0.000 2.946 134 H HA 0.729 5.295 4.556 0.017 0.000 0.365 134 H C -0.281 175.040 175.328 -0.011 0.000 1.197 134 H CA -0.897 55.145 56.048 -0.010 0.000 1.131 134 H CB 0.759 30.517 29.762 -0.007 0.000 1.849 134 H HN 0.190 nan 8.280 nan 0.000 0.555 135 Q N 0.713 120.548 119.800 0.058 0.000 2.373 135 Q HA 0.416 4.766 4.340 0.017 0.000 0.255 135 Q C -0.488 175.532 176.000 0.033 0.000 0.980 135 Q CA -0.441 55.363 55.803 0.001 0.000 0.882 135 Q CB 1.574 30.332 28.738 0.033 0.000 1.249 135 Q HN 0.361 nan 8.270 nan 0.000 0.438 136 V N 1.692 121.595 119.914 -0.019 0.000 2.513 136 V HA 0.508 4.638 4.120 0.017 0.000 0.299 136 V C 0.513 176.628 176.094 0.034 0.000 1.035 136 V CA -0.724 61.577 62.300 0.003 0.000 0.889 136 V CB 1.668 33.462 31.823 -0.050 0.000 0.988 136 V HN 0.918 nan 8.190 nan 0.000 0.440 137 G N 1.981 110.808 108.800 0.044 0.000 2.559 137 G HA2 0.023 3.993 3.960 0.017 0.000 0.235 137 G HA3 0.023 3.993 3.960 0.017 0.000 0.235 137 G C 0.973 175.895 174.900 0.035 0.000 1.266 137 G CA 0.424 45.547 45.100 0.038 0.000 0.847 137 G HN 1.048 nan 8.290 nan 0.000 0.583 138 H N 1.132 120.208 119.070 0.011 0.000 2.423 138 H HA -0.093 4.472 4.556 0.016 0.000 0.297 138 H C 2.472 177.807 175.328 0.011 0.000 1.075 138 H CA 1.668 57.721 56.048 0.008 0.000 1.342 138 H CB -0.040 29.726 29.762 0.006 0.000 1.395 138 H HN 0.551 nan 8.280 nan 0.000 0.530 139 R N 1.751 121.863 120.500 -0.646 0.000 2.090 139 R HA -0.092 4.258 4.340 0.017 0.000 0.228 139 R C 1.944 178.138 176.300 -0.178 0.000 1.110 139 R CA 1.420 57.236 56.100 -0.473 0.000 0.973 139 R CB -1.031 29.026 30.300 -0.406 0.000 0.869 139 R HN 0.528 nan 8.270 nan 0.000 0.440 140 D N 0.774 121.107 120.400 -0.112 0.000 2.104 140 D HA -0.114 4.536 4.640 0.017 0.000 0.194 140 D C 1.976 178.265 176.300 -0.019 0.000 0.994 140 D CA 1.359 55.333 54.000 -0.044 0.000 0.830 140 D CB -0.062 40.728 40.800 -0.015 0.000 0.959 140 D HN 0.302 nan 8.370 nan 0.000 0.452 141 I N 1.540 122.106 120.570 -0.007 0.000 2.133 141 I HA -0.215 3.965 4.170 0.017 0.000 0.238 141 I C 2.847 178.979 176.117 0.025 0.000 1.074 141 I CA 1.495 62.807 61.300 0.021 0.000 1.342 141 I CB -1.545 36.477 38.000 0.038 0.000 1.053 141 I HN 0.083 nan 8.210 nan 0.000 0.404 142 E N 0.615 120.830 120.200 0.025 0.000 2.267 142 E HA -0.252 4.108 4.350 0.017 0.000 0.197 142 E C 2.021 178.629 176.600 0.014 0.000 0.998 142 E CA 1.459 57.878 56.400 0.032 0.000 0.830 142 E CB -0.765 28.966 29.700 0.051 0.000 0.751 142 E HN 0.652 nan 8.360 nan 0.000 0.491 143 E N -0.510 119.687 120.200 -0.005 0.000 2.008 143 E HA -0.073 4.287 4.350 0.017 0.000 0.191 143 E C 2.272 178.879 176.600 0.011 0.000 0.986 143 E CA 0.851 57.249 56.400 -0.003 0.000 0.807 143 E CB -0.188 29.503 29.700 -0.016 0.000 0.766 143 E HN 0.597 nan 8.360 nan 0.000 0.450 144 I N 1.666 122.246 120.570 0.016 0.000 2.143 144 I HA -0.362 3.818 4.170 0.017 0.000 0.245 144 I C 2.441 178.581 176.117 0.037 0.000 1.068 144 I CA 0.972 62.288 61.300 0.028 0.000 1.326 144 I CB -0.388 37.636 38.000 0.041 0.000 1.028 144 I HN 0.292 nan 8.210 nan 0.000 0.412 145 I N 0.435 121.031 120.570 0.044 0.000 2.194 145 I HA -0.332 3.848 4.170 0.017 0.000 0.246 145 I C 2.693 178.833 176.117 0.039 0.000 1.093 145 I CA 1.704 63.034 61.300 0.050 0.000 1.355 145 I CB -1.138 36.892 38.000 0.051 0.000 1.046 145 I HN 0.344 nan 8.210 nan 0.000 0.413 146 R N 0.798 121.315 120.500 0.028 0.000 2.096 146 R HA -0.183 4.167 4.340 0.017 0.000 0.235 146 R C 1.694 178.004 176.300 0.018 0.000 1.127 146 R CA 1.715 57.828 56.100 0.022 0.000 0.968 146 R CB -0.023 30.286 30.300 0.015 0.000 0.861 146 R HN 0.344 nan 8.270 nan 0.000 0.440 147 D N -0.698 119.712 120.400 0.016 0.000 2.277 147 D HA -0.064 4.586 4.640 0.017 0.000 0.208 147 D C 1.502 177.808 176.300 0.010 0.000 0.962 147 D CA 0.731 54.737 54.000 0.010 0.000 0.865 147 D CB 0.431 41.234 40.800 0.006 0.000 0.939 147 D HN 0.132 nan 8.370 nan 0.000 0.510 148 V N 0.194 120.121 119.914 0.020 0.000 3.212 148 V HA -0.019 4.111 4.120 0.017 0.000 0.244 148 V C 0.223 176.337 176.094 0.032 0.000 1.151 148 V CA -0.014 62.300 62.300 0.023 0.000 1.119 148 V CB 0.597 32.444 31.823 0.040 0.000 0.838 148 V HN -0.016 nan 8.190 nan 0.000 0.470 149 D N 0.839 121.262 120.400 0.039 0.000 2.339 149 D HA 0.310 4.959 4.640 0.017 0.000 0.256 149 D C 0.526 176.844 176.300 0.030 0.000 1.214 149 D CA 0.576 54.602 54.000 0.043 0.000 0.877 149 D CB 1.610 42.437 40.800 0.046 0.000 1.111 149 D HN 0.139 nan 8.370 nan 0.000 0.478 150 L N 3.818 125.058 121.223 0.028 0.000 2.590 150 L HA 0.197 4.547 4.340 0.017 0.000 0.227 150 L C 1.431 178.313 176.870 0.020 0.000 1.099 150 L CA 0.824 55.675 54.840 0.019 0.000 0.872 150 L CB -0.927 41.139 42.059 0.011 0.000 1.088 150 L HN 0.697 nan 8.230 nan 0.000 0.479 151 N N -0.864 117.852 118.700 0.027 0.000 2.234 151 N HA 0.215 4.965 4.740 0.017 0.000 0.227 151 N C 1.123 176.649 175.510 0.026 0.000 1.151 151 N CA 0.375 53.440 53.050 0.025 0.000 0.865 151 N CB 0.384 38.888 38.487 0.028 0.000 1.066 151 N HN 0.731 nan 8.380 nan 0.000 0.515 152 G N 2.193 111.009 108.800 0.027 0.000 2.200 152 G HA2 -0.368 3.602 3.960 0.017 0.000 0.267 152 G HA3 -0.368 3.602 3.960 0.017 0.000 0.267 152 G C 0.467 175.385 174.900 0.029 0.000 0.993 152 G CA 0.831 45.947 45.100 0.026 0.000 0.701 152 G HN 0.668 nan 8.290 nan 0.000 0.524 153 D N -0.005 120.415 120.400 0.034 0.000 2.336 153 D HA 0.292 4.942 4.640 0.017 0.000 0.229 153 D C 1.849 178.172 176.300 0.039 0.000 1.061 153 D CA 0.624 54.646 54.000 0.035 0.000 0.875 153 D CB -0.818 40.006 40.800 0.039 0.000 0.904 153 D HN 1.488 nan 8.370 nan 0.000 0.525 154 G N -0.689 108.135 108.800 0.040 0.000 2.175 154 G HA2 -0.286 3.684 3.960 0.017 0.000 0.265 154 G HA3 -0.286 3.684 3.960 0.017 0.000 0.265 154 G C 0.554 175.485 174.900 0.051 0.000 0.979 154 G CA 0.863 45.988 45.100 0.042 0.000 0.663 154 G HN 0.880 nan 8.290 nan 0.000 0.533 155 R N -1.111 119.424 120.500 0.059 0.000 2.854 155 R HA 0.896 5.246 4.340 0.017 0.000 0.271 155 R C -0.420 175.938 176.300 0.097 0.000 0.996 155 R CA 0.040 56.184 56.100 0.073 0.000 0.961 155 R CB 1.597 31.940 30.300 0.070 0.000 1.182 155 R HN 0.934 nan 8.270 nan 0.000 0.479 156 V N 3.175 123.166 119.914 0.128 0.000 2.370 156 V HA 0.313 4.443 4.120 0.017 0.000 0.283 156 V C -0.623 175.629 176.094 0.263 0.000 1.023 156 V CA -0.717 61.688 62.300 0.176 0.000 0.857 156 V CB 1.038 32.981 31.823 0.200 0.000 0.985 156 V HN 1.077 nan 8.190 nan 0.000 0.443 157 D N 3.070 123.608 120.400 0.230 0.000 2.466 157 D HA 0.155 4.805 4.640 0.017 0.000 0.262 157 D C 1.039 177.462 176.300 0.206 0.000 1.177 157 D CA -0.731 53.423 54.000 0.257 0.000 1.035 157 D CB 0.590 41.472 40.800 0.137 0.000 1.105 157 D HN 0.241 nan 8.370 nan 0.000 0.551 158 F N -0.012 119.748 119.950 -0.316 0.000 2.065 158 F HA -0.207 4.328 4.527 0.014 0.000 0.298 158 F C 2.132 177.866 175.800 -0.111 0.000 1.112 158 F CA 2.254 59.882 58.000 -0.620 0.000 1.212 158 F CB -0.225 38.338 39.000 -0.729 0.000 0.975 158 F HN 0.572 nan 8.300 nan 0.000 0.476 159 E N -0.158 119.957 120.200 -0.142 0.000 2.118 159 E HA -0.269 4.091 4.350 0.017 0.000 0.195 159 E C 2.024 178.544 176.600 -0.135 0.000 0.992 159 E CA 1.753 58.051 56.400 -0.170 0.000 0.804 159 E CB -0.170 29.511 29.700 -0.031 0.000 0.741 159 E HN 0.623 nan 8.360 nan 0.000 0.458 160 E N -0.623 119.562 120.200 -0.025 0.000 2.216 160 E HA -0.126 4.233 4.350 0.017 0.000 0.192 160 E C 1.623 178.237 176.600 0.023 0.000 0.988 160 E CA 0.530 56.937 56.400 0.011 0.000 0.834 160 E CB -0.103 29.637 29.700 0.066 0.000 0.772 160 E HN 0.254 nan 8.360 nan 0.000 0.479 161 F N 0.779 120.655 119.950 -0.123 0.000 2.084 161 F HA -0.175 4.360 4.527 0.014 0.000 0.296 161 F C 1.998 177.643 175.800 -0.259 0.000 1.111 161 F CA 0.998 58.913 58.000 -0.141 0.000 1.224 161 F CB -0.300 38.703 39.000 0.005 0.000 0.991 161 F HN -0.207 nan 8.300 nan 0.000 0.471 162 V N 1.299 120.992 119.914 -0.369 0.000 2.332 162 V HA -0.299 3.831 4.120 0.017 0.000 0.248 162 V C 2.491 178.395 176.094 -0.317 0.000 1.055 162 V CA 2.231 64.258 62.300 -0.455 0.000 1.038 162 V CB -0.704 30.790 31.823 -0.548 0.000 0.651 162 V HN 0.299 nan 8.190 nan 0.000 0.450 163 R N -0.793 119.571 120.500 -0.227 0.000 2.148 163 R HA -0.083 4.267 4.340 0.017 0.000 0.227 163 R C 2.277 178.480 176.300 -0.161 0.000 1.103 163 R CA 1.438 57.445 56.100 -0.156 0.000 0.983 163 R CB -0.388 29.852 30.300 -0.100 0.000 0.874 163 R HN 0.462 nan 8.270 nan 0.000 0.451 164 M N 0.065 119.544 119.600 -0.201 0.000 2.267 164 M HA -0.138 4.352 4.480 0.017 0.000 0.263 164 M C 0.754 176.919 176.300 -0.226 0.000 1.063 164 M CA 1.643 56.823 55.300 -0.200 0.000 1.090 164 M CB 0.211 32.671 32.600 -0.233 0.000 1.392 164 M HN 0.022 nan 8.290 nan 0.000 0.422 165 M N -0.248 119.178 119.600 -0.291 0.000 2.771 165 M HA 0.203 4.693 4.480 0.017 0.000 0.341 165 M C -0.726 175.482 176.300 -0.153 0.000 1.226 165 M CA -0.174 54.995 55.300 -0.217 0.000 0.955 165 M CB 0.893 33.337 32.600 -0.260 0.000 1.318 165 M HN -0.142 nan 8.290 nan 0.000 0.514 166 S N -0.321 115.299 115.700 -0.132 0.000 2.568 166 S HA 0.651 5.131 4.470 0.017 0.000 0.302 166 S C 0.112 174.670 174.600 -0.070 0.000 1.082 166 S CA -1.001 57.142 58.200 -0.095 0.000 1.009 166 S CB 2.071 65.213 63.200 -0.097 0.000 1.069 166 S HN 0.350 nan 8.310 nan 0.000 0.500 167 R N 0.000 120.469 120.500 -0.052 0.000 2.786 167 R HA 0.000 4.350 4.340 0.017 0.000 0.208 167 R CA 0.000 56.076 56.100 -0.040 0.000 0.921 167 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 167 R HN 0.000 nan 8.270 nan 0.000 0.535