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 2z9a_1_B DATA FIRST_RESID 2 DATA SEQUENCE DVYcEVcEFL VKEVTKLIDN NKTEKEILDA FDKMcSKLPK SLSEEcQEVV DATA SEQUENCE DTYGSSILSI LLEEVSPELV cSMLHLcS 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 D HA 0.000 nan 4.640 nan 0.000 0.000 2 D C 0.000 176.315 176.300 0.025 0.000 0.000 2 D CA 0.000 54.026 54.000 0.043 0.000 0.000 2 D CB 0.000 40.848 40.800 0.080 0.000 0.000 3 V N 2.247 122.145 119.914 -0.026 0.000 2.453 3 V HA -0.064 4.058 4.120 0.004 0.000 0.247 3 V C 1.716 177.767 176.094 -0.072 0.000 1.048 3 V CA 1.232 63.475 62.300 -0.095 0.000 1.049 3 V CB -0.994 30.712 31.823 -0.195 0.000 0.672 3 V HN 0.636 nan 8.190 nan 0.000 0.457 4 Y N 0.244 120.551 120.300 0.011 0.000 2.274 4 Y HA -0.138 4.414 4.550 0.003 0.000 0.290 4 Y C 2.996 178.913 175.900 0.028 0.000 1.145 4 Y CA 1.424 59.536 58.100 0.019 0.000 1.203 4 Y CB -1.035 37.438 38.460 0.021 0.000 0.984 4 Y HN 0.464 nan 8.280 nan 0.000 0.533 5 c N -0.027 118.682 118.600 0.182 0.000 2.466 5 c HA -0.142 4.430 4.570 0.004 0.000 0.278 5 c C 2.742 176.888 174.090 0.093 0.000 1.288 5 c CA 1.341 57.739 56.329 0.115 0.000 1.722 5 c CB -0.990 41.571 42.510 0.084 0.000 2.017 5 c HN 0.643 nan 8.230 nan 0.000 0.488 6 E N -0.062 120.181 120.200 0.071 0.000 2.051 6 E HA -0.161 4.191 4.350 0.004 0.000 0.192 6 E C 2.150 178.809 176.600 0.098 0.000 0.991 6 E CA 1.674 58.112 56.400 0.063 0.000 0.799 6 E CB -0.012 29.699 29.700 0.018 0.000 0.748 6 E HN 0.526 nan 8.360 nan 0.000 0.449 7 V N 0.788 120.749 119.914 0.078 0.000 2.343 7 V HA -0.304 3.818 4.120 0.004 0.000 0.247 7 V C 2.607 178.820 176.094 0.198 0.000 1.051 7 V CA 1.699 64.064 62.300 0.109 0.000 1.036 7 V CB -0.445 31.413 31.823 0.058 0.000 0.654 7 V HN 0.588 nan 8.190 nan 0.000 0.451 8 c N 0.253 118.951 118.600 0.163 0.000 2.432 8 c HA -0.157 4.415 4.570 0.004 0.000 0.277 8 c C 2.684 176.843 174.090 0.115 0.000 1.249 8 c CA 1.538 57.948 56.329 0.135 0.000 1.725 8 c CB -0.968 41.607 42.510 0.107 0.000 2.028 8 c HN 0.664 nan 8.230 nan 0.000 0.477 9 E N -0.596 119.671 120.200 0.113 0.000 2.077 9 E HA -0.210 4.143 4.350 0.004 0.000 0.193 9 E C 1.857 178.520 176.600 0.104 0.000 0.989 9 E CA 1.568 58.020 56.400 0.087 0.000 0.800 9 E CB -0.468 29.279 29.700 0.079 0.000 0.746 9 E HN 0.801 nan 8.360 nan 0.000 0.452 10 F N 1.526 121.485 119.950 0.014 0.000 2.065 10 F HA -0.270 4.259 4.527 0.003 0.000 0.298 10 F C 1.938 177.745 175.800 0.011 0.000 1.112 10 F CA 1.182 59.189 58.000 0.010 0.000 1.212 10 F CB -0.134 38.872 39.000 0.009 0.000 0.975 10 F HN -0.031 nan 8.300 nan 0.000 0.476 11 L N 0.063 121.337 121.223 0.085 0.000 2.042 11 L HA -0.189 4.153 4.340 0.004 0.000 0.210 11 L C 2.543 179.351 176.870 -0.104 0.000 1.076 11 L CA 1.351 56.176 54.840 -0.026 0.000 0.749 11 L CB -1.543 40.575 42.059 0.098 0.000 0.893 11 L HN 0.099 nan 8.230 nan 0.000 0.432 12 V N -0.530 119.353 119.914 -0.052 0.000 2.343 12 V HA -0.311 3.811 4.120 0.004 0.000 0.247 12 V C 2.486 178.523 176.094 -0.095 0.000 1.051 12 V CA 1.647 63.915 62.300 -0.054 0.000 1.036 12 V CB -0.631 31.180 31.823 -0.021 0.000 0.654 12 V HN 0.439 nan 8.190 nan 0.000 0.451 13 K N -0.420 119.901 120.400 -0.132 0.000 2.057 13 K HA -0.158 4.165 4.320 0.004 0.000 0.207 13 K C 2.263 178.741 176.600 -0.203 0.000 1.049 13 K CA 1.311 57.508 56.287 -0.149 0.000 0.931 13 K CB -0.198 32.215 32.500 -0.146 0.000 0.714 13 K HN 0.423 nan 8.250 nan 0.000 0.440 14 E N 0.643 120.642 120.200 -0.334 0.000 2.051 14 E HA -0.154 4.198 4.350 0.004 0.000 0.192 14 E C 2.205 178.706 176.600 -0.166 0.000 0.991 14 E CA 1.023 57.235 56.400 -0.314 0.000 0.799 14 E CB -0.291 29.128 29.700 -0.468 0.000 0.748 14 E HN 0.057 nan 8.360 nan 0.000 0.449 15 V N 1.374 121.209 119.914 -0.133 0.000 2.332 15 V HA -0.251 3.871 4.120 0.004 0.000 0.248 15 V C 2.427 178.482 176.094 -0.064 0.000 1.055 15 V CA 2.141 64.395 62.300 -0.077 0.000 1.038 15 V CB -0.872 30.917 31.823 -0.056 0.000 0.651 15 V HN 0.285 nan 8.190 nan 0.000 0.450 16 T N -0.419 114.093 114.554 -0.069 0.000 2.684 16 T HA -0.227 4.125 4.350 0.004 0.000 0.267 16 T C 1.956 176.626 174.700 -0.049 0.000 1.036 16 T CA 1.641 63.709 62.100 -0.052 0.000 1.148 16 T CB -0.225 68.612 68.868 -0.050 0.000 0.863 16 T HN 0.469 nan 8.240 nan 0.000 0.436 17 K N 0.658 121.020 120.400 -0.064 0.000 2.057 17 K HA 0.019 4.341 4.320 0.004 0.000 0.207 17 K C 2.295 178.869 176.600 -0.044 0.000 1.049 17 K CA 0.818 57.073 56.287 -0.053 0.000 0.931 17 K CB -0.395 32.064 32.500 -0.067 0.000 0.714 17 K HN 0.206 nan 8.250 nan 0.000 0.440 18 L N 1.989 123.182 121.223 -0.051 0.000 2.042 18 L HA -0.146 4.196 4.340 0.004 0.000 0.210 18 L C 2.178 179.031 176.870 -0.029 0.000 1.076 18 L CA 1.704 56.521 54.840 -0.039 0.000 0.749 18 L CB -0.390 41.644 42.059 -0.042 0.000 0.893 18 L HN 0.265 nan 8.230 nan 0.000 0.432 19 I N -3.275 117.278 120.570 -0.030 0.000 3.578 19 I HA 0.007 4.179 4.170 0.004 0.000 0.295 19 I C 0.324 176.429 176.117 -0.021 0.000 1.280 19 I CA 0.197 61.483 61.300 -0.024 0.000 1.347 19 I CB -0.383 37.603 38.000 -0.024 0.000 1.051 19 I HN 0.071 nan 8.210 nan 0.000 0.460 20 D N 3.699 124.087 120.400 -0.020 0.000 2.551 20 D HA 0.149 4.791 4.640 0.004 0.000 0.223 20 D C -0.502 175.790 176.300 -0.012 0.000 1.144 20 D CA -0.029 53.963 54.000 -0.014 0.000 1.025 20 D CB -0.286 40.506 40.800 -0.013 0.000 1.085 20 D HN 0.716 nan 8.370 nan 0.000 0.506 21 N N 0.071 118.764 118.700 -0.012 0.000 2.972 21 N HA 0.186 4.928 4.740 0.004 0.000 0.262 21 N C 0.342 175.846 175.510 -0.010 0.000 1.478 21 N CA -0.816 52.228 53.050 -0.010 0.000 0.841 21 N CB 0.301 38.781 38.487 -0.012 0.000 1.512 21 N HN -0.180 nan 8.380 nan 0.000 0.548 22 N N -0.357 118.338 118.700 -0.008 0.000 2.244 22 N HA -0.029 4.713 4.740 0.004 0.000 0.183 22 N C 0.814 176.316 175.510 -0.013 0.000 1.016 22 N CA 1.322 54.367 53.050 -0.008 0.000 0.866 22 N CB 0.034 38.518 38.487 -0.005 0.000 0.980 22 N HN 0.546 nan 8.380 nan 0.000 0.430 23 K N -0.827 119.564 120.400 -0.015 0.000 2.002 23 K HA -0.074 4.249 4.320 0.004 0.000 0.209 23 K C 1.818 178.402 176.600 -0.028 0.000 1.048 23 K CA 1.807 58.083 56.287 -0.020 0.000 0.930 23 K CB -0.298 32.191 32.500 -0.018 0.000 0.714 23 K HN 0.241 nan 8.250 nan 0.000 0.438 24 T N 0.884 115.421 114.554 -0.027 0.000 2.708 24 T HA -0.190 4.162 4.350 0.004 0.000 0.266 24 T C 1.821 176.493 174.700 -0.047 0.000 1.037 24 T CA 1.752 63.830 62.100 -0.036 0.000 1.146 24 T CB -0.225 68.625 68.868 -0.029 0.000 0.865 24 T HN 0.308 nan 8.240 nan 0.000 0.435 25 E N 1.276 121.457 120.200 -0.033 0.000 2.072 25 E HA -0.123 4.229 4.350 0.004 0.000 0.191 25 E C 2.247 178.819 176.600 -0.046 0.000 0.985 25 E CA 1.091 57.473 56.400 -0.030 0.000 0.801 25 E CB -0.162 29.535 29.700 -0.004 0.000 0.750 25 E HN 0.026 nan 8.360 nan 0.000 0.452 26 K N 0.868 121.246 120.400 -0.036 0.000 2.032 26 K HA -0.208 4.114 4.320 0.004 0.000 0.209 26 K C 2.055 178.616 176.600 -0.065 0.000 1.048 26 K CA 1.976 58.241 56.287 -0.037 0.000 0.927 26 K CB -0.473 32.012 32.500 -0.025 0.000 0.712 26 K HN 0.577 nan 8.250 nan 0.000 0.441 27 E N -0.100 120.056 120.200 -0.073 0.000 2.106 27 E HA -0.147 4.205 4.350 0.004 0.000 0.192 27 E C 2.168 178.673 176.600 -0.158 0.000 0.984 27 E CA 1.075 57.421 56.400 -0.091 0.000 0.806 27 E CB -0.423 29.234 29.700 -0.070 0.000 0.750 27 E HN 0.245 nan 8.360 nan 0.000 0.458 28 I N 0.431 120.880 120.570 -0.202 0.000 2.179 28 I HA -0.249 3.923 4.170 0.004 0.000 0.242 28 I C 2.235 177.990 176.117 -0.603 0.000 1.088 28 I CA 0.685 61.750 61.300 -0.392 0.000 1.357 28 I CB -0.206 37.601 38.000 -0.322 0.000 1.051 28 I HN 0.154 nan 8.210 nan 0.000 0.409 29 L N 0.468 121.507 121.223 -0.306 0.000 2.042 29 L HA -0.261 4.081 4.340 0.004 0.000 0.210 29 L C 2.005 178.830 176.870 -0.075 0.000 1.076 29 L CA 1.881 56.650 54.840 -0.120 0.000 0.749 29 L CB -1.065 41.001 42.059 0.011 0.000 0.893 29 L HN 0.224 nan 8.230 nan 0.000 0.432 30 D N -0.920 119.425 120.400 -0.092 0.000 2.264 30 D HA -0.065 4.577 4.640 0.004 0.000 0.208 30 D C 1.944 178.210 176.300 -0.057 0.000 0.966 30 D CA 1.215 55.186 54.000 -0.049 0.000 0.864 30 D CB 0.098 40.870 40.800 -0.047 0.000 0.933 30 D HN 0.354 nan 8.370 nan 0.000 0.499 31 A N -0.807 121.927 122.820 -0.143 0.000 2.303 31 A HA 0.103 4.426 4.320 0.004 0.000 0.217 31 A C 1.359 178.921 177.584 -0.037 0.000 1.205 31 A CA -0.268 51.703 52.037 -0.110 0.000 0.875 31 A CB -0.312 18.596 19.000 -0.152 0.000 0.910 31 A HN 0.007 nan 8.150 nan 0.000 0.501 32 F N 1.385 121.338 119.950 0.006 0.000 2.216 32 F HA -0.129 4.399 4.527 0.002 0.000 0.300 32 F C 1.632 177.436 175.800 0.006 0.000 1.085 32 F CA 1.485 59.490 58.000 0.008 0.000 1.326 32 F CB -0.602 38.403 39.000 0.009 0.000 1.027 32 F HN 0.317 nan 8.300 nan 0.000 0.497 33 D N -0.293 120.217 120.400 0.183 0.000 2.097 33 D HA -0.146 4.496 4.640 0.004 0.000 0.197 33 D C 2.133 178.479 176.300 0.076 0.000 0.984 33 D CA 1.231 55.293 54.000 0.103 0.000 0.826 33 D CB -0.248 40.594 40.800 0.069 0.000 0.973 33 D HN 0.131 nan 8.370 nan 0.000 0.460 34 K N -0.117 120.320 120.400 0.062 0.000 2.147 34 K HA -0.049 4.273 4.320 0.004 0.000 0.205 34 K C 2.089 178.721 176.600 0.053 0.000 1.049 34 K CA 0.779 57.091 56.287 0.043 0.000 0.936 34 K CB -0.077 32.437 32.500 0.023 0.000 0.722 34 K HN 0.237 nan 8.250 nan 0.000 0.446 35 M N -0.109 119.541 119.600 0.084 0.000 2.077 35 M HA -0.196 4.287 4.480 0.004 0.000 0.261 35 M C 2.463 178.812 176.300 0.082 0.000 1.070 35 M CA 1.320 56.678 55.300 0.097 0.000 1.125 35 M CB -0.410 32.293 32.600 0.173 0.000 1.339 35 M HN 0.183 nan 8.290 nan 0.000 0.409 36 c N -0.144 118.508 118.600 0.086 0.000 2.419 36 c HA -0.073 4.500 4.570 0.004 0.000 0.283 36 c C 2.956 177.068 174.090 0.036 0.000 1.373 36 c CA 0.925 57.285 56.329 0.051 0.000 1.781 36 c CB -1.011 41.522 42.510 0.039 0.000 1.886 36 c HN 0.533 nan 8.230 nan 0.000 0.520 37 S N 0.236 115.959 115.700 0.038 0.000 2.428 37 S HA -0.081 4.392 4.470 0.004 0.000 0.230 37 S C 1.687 176.301 174.600 0.023 0.000 1.014 37 S CA 0.855 59.071 58.200 0.027 0.000 0.957 37 S CB -0.157 63.058 63.200 0.025 0.000 0.784 37 S HN 0.660 nan 8.310 nan 0.000 0.499 38 K N 0.412 120.828 120.400 0.027 0.000 2.574 38 K HA 0.042 4.364 4.320 0.004 0.000 0.193 38 K C -0.426 176.186 176.600 0.020 0.000 1.035 38 K CA 0.265 56.565 56.287 0.022 0.000 0.982 38 K CB -0.072 32.443 32.500 0.025 0.000 0.795 38 K HN 0.159 nan 8.250 nan 0.000 0.491 39 L N 1.010 122.245 121.223 0.020 0.000 2.331 39 L HA 0.339 4.681 4.340 0.004 0.000 0.275 39 L C -2.322 174.555 176.870 0.012 0.000 1.022 39 L CA -2.683 52.167 54.840 0.016 0.000 0.812 39 L CB 1.091 43.160 42.059 0.017 0.000 1.257 39 L HN -0.175 nan 8.230 nan 0.000 0.435 40 P HA 0.035 nan 4.420 nan 0.000 0.266 40 P C 0.015 177.318 177.300 0.007 0.000 1.193 40 P CA -0.083 63.022 63.100 0.007 0.000 0.770 40 P CB 0.515 32.219 31.700 0.006 0.000 0.836 41 K N 1.338 121.741 120.400 0.006 0.000 2.519 41 K HA -0.095 4.227 4.320 0.004 0.000 0.196 41 K C 1.451 178.053 176.600 0.003 0.000 1.041 41 K CA 1.244 57.534 56.287 0.005 0.000 0.954 41 K CB -0.486 32.017 32.500 0.004 0.000 0.774 41 K HN 0.475 nan 8.250 nan 0.000 0.480 42 S N -0.938 114.764 115.700 0.003 0.000 2.527 42 S HA 0.017 4.489 4.470 0.004 0.000 0.222 42 S C 1.302 175.903 174.600 0.002 0.000 0.985 42 S CA 0.361 58.562 58.200 0.002 0.000 0.921 42 S CB 0.031 63.233 63.200 0.002 0.000 0.772 42 S HN 0.234 nan 8.310 nan 0.000 0.529 43 L N 0.373 121.598 121.223 0.003 0.000 2.858 43 L HA 0.351 4.693 4.340 0.004 0.000 0.251 43 L C 2.087 178.957 176.870 0.001 0.000 1.149 43 L CA -0.054 54.787 54.840 0.002 0.000 0.955 43 L CB -0.049 42.013 42.059 0.004 0.000 1.289 43 L HN 0.126 nan 8.230 nan 0.000 0.542 44 S N 0.534 116.235 115.700 0.002 0.000 2.368 44 S HA -0.285 4.188 4.470 0.004 0.000 0.226 44 S C 1.881 176.478 174.600 -0.005 0.000 1.044 44 S CA 2.080 60.280 58.200 0.001 0.000 1.062 44 S CB -0.054 63.147 63.200 0.002 0.000 0.931 44 S HN 0.490 nan 8.310 nan 0.000 0.440 45 E N 0.524 120.720 120.200 -0.006 0.000 2.051 45 E HA -0.185 4.167 4.350 0.004 0.000 0.192 45 E C 2.126 178.718 176.600 -0.014 0.000 0.991 45 E CA 1.329 57.723 56.400 -0.010 0.000 0.799 45 E CB -0.062 29.633 29.700 -0.009 0.000 0.748 45 E HN 0.577 nan 8.360 nan 0.000 0.449 46 E N 0.413 120.608 120.200 -0.009 0.000 2.204 46 E HA -0.185 4.167 4.350 0.004 0.000 0.194 46 E C 2.263 178.855 176.600 -0.014 0.000 0.989 46 E CA 0.798 57.192 56.400 -0.009 0.000 0.824 46 E CB -0.829 28.869 29.700 -0.002 0.000 0.756 46 E HN 0.301 nan 8.360 nan 0.000 0.477 47 c N 1.176 119.766 118.600 -0.017 0.000 2.446 47 c HA -0.067 4.505 4.570 0.004 0.000 0.277 47 c C 2.723 176.778 174.090 -0.059 0.000 1.275 47 c CA 1.006 57.318 56.329 -0.029 0.000 1.727 47 c CB -0.701 41.801 42.510 -0.012 0.000 2.010 47 c HN 0.420 nan 8.230 nan 0.000 0.486 48 Q N 0.032 119.804 119.800 -0.047 0.000 2.119 48 Q HA -0.177 4.165 4.340 0.004 0.000 0.201 48 Q C 2.085 178.039 176.000 -0.076 0.000 0.972 48 Q CA 1.639 57.406 55.803 -0.061 0.000 0.847 48 Q CB -0.151 28.565 28.738 -0.037 0.000 0.903 48 Q HN 0.709 nan 8.270 nan 0.000 0.433 49 E N -0.278 119.888 120.200 -0.057 0.000 2.110 49 E HA -0.169 4.183 4.350 0.004 0.000 0.193 49 E C 1.925 178.479 176.600 -0.076 0.000 0.988 49 E CA 1.185 57.549 56.400 -0.061 0.000 0.804 49 E CB 0.196 29.875 29.700 -0.036 0.000 0.745 49 E HN 0.124 nan 8.360 nan 0.000 0.458 50 V N 0.100 119.982 119.914 -0.053 0.000 2.323 50 V HA -0.200 3.922 4.120 0.004 0.000 0.244 50 V C 2.252 178.278 176.094 -0.113 0.000 1.041 50 V CA 1.090 63.383 62.300 -0.012 0.000 1.025 50 V CB -0.255 31.578 31.823 0.017 0.000 0.656 50 V HN 0.141 nan 8.190 nan 0.000 0.451 51 V N 0.537 120.311 119.914 -0.232 0.000 2.282 51 V HA -0.259 3.864 4.120 0.004 0.000 0.249 51 V C 1.626 177.550 176.094 -0.283 0.000 1.057 51 V CA 2.175 64.215 62.300 -0.434 0.000 1.032 51 V CB -0.631 30.892 31.823 -0.500 0.000 0.645 51 V HN 0.583 nan 8.190 nan 0.000 0.447 52 D N -0.727 119.560 120.400 -0.189 0.000 2.352 52 D HA 0.072 4.715 4.640 0.004 0.000 0.236 52 D C 1.342 177.526 176.300 -0.194 0.000 1.148 52 D CA 0.549 54.460 54.000 -0.148 0.000 0.844 52 D CB 0.458 41.197 40.800 -0.103 0.000 0.933 52 D HN 0.487 nan 8.370 nan 0.000 0.507 53 T N -1.680 112.706 114.554 -0.282 0.000 3.177 53 T HA 0.040 4.392 4.350 0.004 0.000 0.262 53 T C 0.768 175.095 174.700 -0.622 0.000 0.959 53 T CA 0.007 61.792 62.100 -0.525 0.000 0.996 53 T CB 0.305 68.696 68.868 -0.795 0.000 1.185 53 T HN 0.053 nan 8.240 nan 0.000 0.486 54 Y N 0.766 121.015 120.300 -0.085 0.000 2.563 54 Y HA 0.498 5.049 4.550 0.002 0.000 0.250 54 Y C 2.152 178.010 175.900 -0.069 0.000 1.126 54 Y CA -0.890 57.172 58.100 -0.062 0.000 1.231 54 Y CB -0.127 38.301 38.460 -0.053 0.000 1.288 54 Y HN 0.248 nan 8.280 nan 0.000 0.537 55 G N -0.195 108.572 108.800 -0.055 0.000 2.469 55 G HA2 -0.266 3.696 3.960 0.004 0.000 0.219 55 G HA3 -0.266 3.696 3.960 0.004 0.000 0.219 55 G C 1.875 176.918 174.900 0.238 0.000 1.150 55 G CA 1.537 46.564 45.100 -0.121 0.000 0.763 55 G HN 0.323 nan 8.290 nan 0.000 0.561 56 S N -0.042 115.749 115.700 0.152 0.000 2.474 56 S HA 0.026 4.498 4.470 0.004 0.000 0.235 56 S C 2.382 177.056 174.600 0.124 0.000 0.997 56 S CA 0.977 59.262 58.200 0.142 0.000 0.949 56 S CB -0.045 63.204 63.200 0.081 0.000 0.766 56 S HN 0.317 nan 8.310 nan 0.000 0.517 57 S N 0.491 116.272 115.700 0.136 0.000 2.535 57 S HA 0.313 4.786 4.470 0.004 0.000 0.214 57 S C 1.462 176.125 174.600 0.105 0.000 0.980 57 S CA -0.220 58.050 58.200 0.118 0.000 0.907 57 S CB 0.043 63.332 63.200 0.149 0.000 0.790 57 S HN 0.400 nan 8.310 nan 0.000 0.510 58 I N 1.241 121.894 120.570 0.137 0.000 2.202 58 I HA -0.151 4.021 4.170 0.004 0.000 0.242 58 I C 2.264 178.429 176.117 0.080 0.000 1.091 58 I CA 1.020 62.391 61.300 0.118 0.000 1.368 58 I CB -0.204 37.909 38.000 0.188 0.000 1.058 58 I HN 0.278 nan 8.210 nan 0.000 0.410 59 L N 0.157 121.426 121.223 0.077 0.000 1.971 59 L HA -0.308 4.034 4.340 0.004 0.000 0.215 59 L C 2.735 179.621 176.870 0.027 0.000 1.072 59 L CA 1.895 56.759 54.840 0.039 0.000 0.758 59 L CB -0.317 41.759 42.059 0.028 0.000 0.889 59 L HN 0.255 nan 8.230 nan 0.000 0.433 60 S N -0.065 115.655 115.700 0.032 0.000 2.374 60 S HA -0.183 4.289 4.470 0.004 0.000 0.227 60 S C 1.834 176.443 174.600 0.016 0.000 1.037 60 S CA 1.446 59.659 58.200 0.022 0.000 1.024 60 S CB -0.195 63.022 63.200 0.028 0.000 0.861 60 S HN 0.336 nan 8.310 nan 0.000 0.456 61 I N 1.082 121.663 120.570 0.020 0.000 2.353 61 I HA -0.072 4.100 4.170 0.004 0.000 0.248 61 I C 2.253 178.372 176.117 0.004 0.000 1.119 61 I CA 0.866 62.171 61.300 0.008 0.000 1.417 61 I CB -1.139 36.862 38.000 0.002 0.000 1.078 61 I HN 0.288 nan 8.210 nan 0.000 0.421 62 L N 0.748 121.977 121.223 0.010 0.000 2.046 62 L HA -0.197 4.146 4.340 0.004 0.000 0.208 62 L C 2.491 179.360 176.870 -0.002 0.000 1.077 62 L CA 1.537 56.380 54.840 0.005 0.000 0.747 62 L CB -0.042 42.024 42.059 0.011 0.000 0.896 62 L HN 0.130 nan 8.230 nan 0.000 0.432 63 L N -0.944 120.278 121.223 -0.002 0.000 2.179 63 L HA -0.118 4.224 4.340 0.004 0.000 0.208 63 L C 2.369 179.233 176.870 -0.010 0.000 1.096 63 L CA 0.792 55.627 54.840 -0.009 0.000 0.779 63 L CB -0.501 41.551 42.059 -0.010 0.000 0.922 63 L HN 0.238 nan 8.230 nan 0.000 0.443 64 E N 0.451 120.647 120.200 -0.007 0.000 2.160 64 E HA -0.231 4.122 4.350 0.004 0.000 0.195 64 E C 1.718 178.313 176.600 -0.008 0.000 0.991 64 E CA 1.115 57.510 56.400 -0.007 0.000 0.810 64 E CB 0.065 29.763 29.700 -0.004 0.000 0.742 64 E HN 0.501 nan 8.360 nan 0.000 0.466 65 E N 0.167 120.362 120.200 -0.008 0.000 2.478 65 E HA 0.011 4.363 4.350 0.004 0.000 0.194 65 E C -0.220 176.374 176.600 -0.011 0.000 1.045 65 E CA -0.175 56.219 56.400 -0.009 0.000 0.868 65 E CB 0.650 30.344 29.700 -0.010 0.000 0.885 65 E HN -0.012 nan 8.360 nan 0.000 0.505 66 V N 1.929 121.835 119.914 -0.012 0.000 2.529 66 V HA -0.049 4.073 4.120 0.004 0.000 0.292 66 V C 0.373 176.459 176.094 -0.013 0.000 1.028 66 V CA 0.241 62.532 62.300 -0.014 0.000 1.074 66 V CB 1.244 33.057 31.823 -0.017 0.000 0.958 66 V HN 0.011 nan 8.190 nan 0.000 0.481 67 S N 7.356 123.048 115.700 -0.012 0.000 2.415 67 S HA 0.352 4.824 4.470 0.004 0.000 0.313 67 S C -1.218 173.377 174.600 -0.010 0.000 1.067 67 S CA -1.447 56.746 58.200 -0.010 0.000 1.099 67 S CB 1.022 64.216 63.200 -0.010 0.000 0.991 67 S HN 0.569 nan 8.310 nan 0.000 0.491 68 P HA -0.205 nan 4.420 nan 0.000 0.217 68 P C 1.430 178.732 177.300 0.003 0.000 1.158 68 P CA 1.253 64.352 63.100 -0.003 0.000 0.887 68 P CB 0.153 31.855 31.700 0.003 0.000 0.792 69 E N -0.470 119.732 120.200 0.004 0.000 2.070 69 E HA -0.204 4.148 4.350 0.004 0.000 0.197 69 E C 1.894 178.489 176.600 -0.008 0.000 1.004 69 E CA 1.364 57.767 56.400 0.003 0.000 0.805 69 E CB -1.301 28.401 29.700 0.004 0.000 0.744 69 E HN 0.018 nan 8.360 nan 0.000 0.451 70 L N 0.122 121.337 121.223 -0.014 0.000 2.109 70 L HA -0.054 4.288 4.340 0.004 0.000 0.207 70 L C 2.342 179.192 176.870 -0.034 0.000 1.086 70 L CA 1.121 55.946 54.840 -0.024 0.000 0.760 70 L CB -0.649 41.397 42.059 -0.021 0.000 0.910 70 L HN 0.196 nan 8.230 nan 0.000 0.437 71 V N -0.787 119.112 119.914 -0.025 0.000 2.307 71 V HA -0.307 3.815 4.120 0.004 0.000 0.245 71 V C 2.714 178.789 176.094 -0.032 0.000 1.045 71 V CA 1.721 64.005 62.300 -0.027 0.000 1.024 71 V CB -0.569 31.244 31.823 -0.016 0.000 0.651 71 V HN 0.506 nan 8.190 nan 0.000 0.449 72 c N -0.402 118.188 118.600 -0.018 0.000 2.435 72 c HA -0.102 4.470 4.570 0.004 0.000 0.279 72 c C 3.101 177.165 174.090 -0.043 0.000 1.321 72 c CA 1.176 57.499 56.329 -0.010 0.000 1.752 72 c CB -1.092 41.430 42.510 0.019 0.000 1.959 72 c HN 0.583 nan 8.230 nan 0.000 0.500 73 S N 0.540 116.201 115.700 -0.064 0.000 2.383 73 S HA -0.115 4.357 4.470 0.004 0.000 0.227 73 S C 1.922 176.369 174.600 -0.256 0.000 1.026 73 S CA 1.241 59.368 58.200 -0.120 0.000 0.981 73 S CB -0.229 62.920 63.200 -0.086 0.000 0.818 73 S HN 0.486 nan 8.310 nan 0.000 0.472 74 M N 0.928 120.414 119.600 -0.190 0.000 2.213 74 M HA 0.069 4.551 4.480 0.004 0.000 0.263 74 M C 1.602 177.762 176.300 -0.233 0.000 1.062 74 M CA 1.171 56.340 55.300 -0.219 0.000 1.105 74 M CB -1.218 31.321 32.600 -0.102 0.000 1.385 74 M HN 0.292 nan 8.290 nan 0.000 0.417 75 L N -1.646 119.495 121.223 -0.135 0.000 2.591 75 L HA -0.030 4.312 4.340 0.004 0.000 0.228 75 L C -0.011 176.880 176.870 0.035 0.000 1.133 75 L CA 0.028 54.849 54.840 -0.032 0.000 0.880 75 L CB -0.759 41.298 42.059 -0.003 0.000 1.033 75 L HN 0.451 nan 8.230 nan 0.000 0.450 76 H N -1.574 117.490 119.070 -0.009 0.000 2.791 76 H HA -0.186 4.372 4.556 0.004 0.000 0.302 76 H C 0.909 176.227 175.328 -0.017 0.000 1.198 76 H CA 0.385 56.426 56.048 -0.013 0.000 1.145 76 H CB -1.685 28.064 29.762 -0.021 0.000 1.385 76 H HN 0.285 nan 8.280 nan 0.000 0.409 77 L N -1.769 119.487 121.223 0.054 0.000 2.664 77 L HA 0.240 4.583 4.340 0.004 0.000 0.233 77 L C 0.393 177.301 176.870 0.065 0.000 1.113 77 L CA 0.204 55.076 54.840 0.054 0.000 0.896 77 L CB 0.763 42.855 42.059 0.054 0.000 1.163 77 L HN 0.273 nan 8.230 nan 0.000 0.497 78 c N -1.128 117.497 118.600 0.041 0.000 2.634 78 c HA 0.726 5.298 4.570 0.004 0.000 0.313 78 c C 0.597 174.705 174.090 0.030 0.000 1.198 78 c CA -0.707 55.645 56.329 0.037 0.000 1.605 78 c CB 1.502 44.027 42.510 0.025 0.000 2.196 78 c HN 0.432 nan 8.230 nan 0.000 0.486 79 S N 0.000 115.719 115.700 0.032 0.000 2.498 79 S HA 0.000 4.472 4.470 0.004 0.000 0.327 79 S CA 0.000 58.217 58.200 0.028 0.000 1.107 79 S CB 0.000 63.211 63.200 0.018 0.000 0.593 79 S HN 0.000 nan 8.310 nan 0.000 0.517