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 2p9j_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALRDRVKKLK LLIXDIDGVL TDGKLYYTEH GETIKVFNVL DGIGIKLLQK DATA SEQUENCE XGITLAVISG RDSAPLITRL KELGVEEIYT GSXXKLEIYE KIKEKYSLKD DATA SEQUENCE EEIGFIGDDV VDIEVXKKVG FPVAVRNAVE EVRKVAVYIT QRNGGEGALR DATA SEQUENCE EVAELIHFLK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.616 177.584 0.053 0.000 1.274 1 A CA 0.000 52.061 52.037 0.040 0.000 0.836 1 A CB 0.000 19.028 19.000 0.046 0.000 0.831 2 L N 1.002 122.267 121.223 0.070 0.000 2.109 2 L HA 0.176 4.517 4.340 0.001 0.000 0.207 2 L C 2.144 179.031 176.870 0.027 0.000 1.086 2 L CA 2.593 57.490 54.840 0.095 0.000 0.760 2 L CB -0.611 41.530 42.059 0.136 0.000 0.910 2 L HN 0.487 nan 8.230 nan 0.000 0.437 3 R N -0.480 120.023 120.500 0.004 0.000 2.081 3 R HA -0.168 4.172 4.340 0.001 0.000 0.235 3 R C 1.790 178.053 176.300 -0.061 0.000 1.131 3 R CA 1.836 57.907 56.100 -0.047 0.000 0.960 3 R CB -0.241 30.030 30.300 -0.048 0.000 0.856 3 R HN 0.469 nan 8.270 nan 0.000 0.436 4 D N -0.084 120.298 120.400 -0.030 0.000 2.117 4 D HA -0.146 4.495 4.640 0.001 0.000 0.198 4 D C 2.006 178.288 176.300 -0.029 0.000 0.982 4 D CA 1.130 55.114 54.000 -0.027 0.000 0.828 4 D CB -0.180 40.617 40.800 -0.005 0.000 0.967 4 D HN 0.295 nan 8.370 nan 0.000 0.464 5 R N 0.538 121.033 120.500 -0.009 0.000 2.081 5 R HA -0.045 4.295 4.340 0.001 0.000 0.235 5 R C 2.495 178.724 176.300 -0.118 0.000 1.131 5 R CA 0.566 56.668 56.100 0.003 0.000 0.960 5 R CB -0.438 29.929 30.300 0.111 0.000 0.856 5 R HN 0.050 nan 8.270 nan 0.000 0.436 6 V N 1.674 121.452 119.914 -0.227 0.000 2.343 6 V HA -0.252 3.869 4.120 0.001 0.000 0.247 6 V C 2.078 178.026 176.094 -0.244 0.000 1.051 6 V CA 1.708 63.765 62.300 -0.405 0.000 1.036 6 V CB -0.363 31.223 31.823 -0.394 0.000 0.654 6 V HN 0.307 nan 8.190 nan 0.000 0.451 7 K N -0.114 120.194 120.400 -0.154 0.000 2.209 7 K HA -0.168 4.153 4.320 0.001 0.000 0.204 7 K C 2.058 178.610 176.600 -0.081 0.000 1.048 7 K CA 1.147 57.369 56.287 -0.109 0.000 0.940 7 K CB -0.150 32.298 32.500 -0.085 0.000 0.729 7 K HN 0.463 nan 8.250 nan 0.000 0.451 8 K N 0.543 120.901 120.400 -0.069 0.000 2.366 8 K HA -0.015 4.306 4.320 0.001 0.000 0.198 8 K C 0.501 177.080 176.600 -0.036 0.000 1.044 8 K CA -0.042 56.223 56.287 -0.036 0.000 0.973 8 K CB 0.025 32.520 32.500 -0.009 0.000 0.767 8 K HN -0.016 nan 8.250 nan 0.000 0.475 9 L N 1.665 122.844 121.223 -0.074 0.000 2.455 9 L HA -0.055 4.285 4.340 0.001 0.000 0.272 9 L C 0.414 177.260 176.870 -0.040 0.000 1.174 9 L CA 1.082 55.886 54.840 -0.060 0.000 0.869 9 L CB 0.519 42.492 42.059 -0.144 0.000 1.130 9 L HN -0.028 nan 8.230 nan 0.000 0.474 10 K N 4.479 124.870 120.400 -0.015 0.000 2.574 10 K HA 0.331 4.652 4.320 0.001 0.000 0.215 10 K C -0.903 175.675 176.600 -0.037 0.000 1.485 10 K CA -0.232 56.043 56.287 -0.019 0.000 1.006 10 K CB 0.760 33.256 32.500 -0.006 0.000 1.254 10 K HN 0.515 nan 8.250 nan 0.000 0.580 11 L N 1.667 122.875 121.223 -0.025 0.000 2.476 11 L HA 0.473 4.813 4.340 0.001 0.000 0.269 11 L C -2.018 174.864 176.870 0.022 0.000 0.965 11 L CA -1.048 53.760 54.840 -0.054 0.000 0.845 11 L CB 1.649 43.620 42.059 -0.148 0.000 1.259 11 L HN -0.101 nan 8.230 nan 0.000 0.403 12 L N 5.877 127.110 121.223 0.016 0.000 2.287 12 L HA 0.625 4.965 4.340 0.001 0.000 0.287 12 L C -0.566 176.302 176.870 -0.003 0.000 1.022 12 L CA 0.058 54.928 54.840 0.051 0.000 0.814 12 L CB 1.228 43.327 42.059 0.066 0.000 1.217 12 L HN 0.567 nan 8.230 nan 0.000 0.420 16 I N -0.159 120.441 120.570 0.051 0.000 3.341 16 I HA 0.080 4.251 4.170 0.001 0.000 0.243 16 I C 0.254 176.415 176.117 0.073 0.000 1.094 16 I CA 0.543 61.895 61.300 0.088 0.000 1.507 16 I CB -0.611 37.465 38.000 0.127 0.000 1.441 16 I HN 0.288 nan 8.210 nan 0.000 0.465 17 D N 2.167 122.603 120.400 0.061 0.000 2.382 17 D HA 0.315 4.955 4.640 0.001 0.000 0.259 17 D C 1.158 177.480 176.300 0.038 0.000 1.224 17 D CA 1.051 55.076 54.000 0.041 0.000 0.894 17 D CB 0.995 41.822 40.800 0.045 0.000 1.127 17 D HN 0.591 nan 8.370 nan 0.000 0.487 18 G N 1.259 110.076 108.800 0.028 0.000 2.175 18 G HA2 -0.292 3.669 3.960 0.001 0.000 0.244 18 G HA3 -0.292 3.669 3.960 0.001 0.000 0.244 18 G C 0.802 175.718 174.900 0.027 0.000 0.982 18 G CA 0.265 45.380 45.100 0.025 0.000 0.641 18 G HN 0.473 nan 8.290 nan 0.000 0.527 19 V N -0.700 119.235 119.914 0.034 0.000 3.054 19 V HA 0.346 4.467 4.120 0.001 0.000 0.227 19 V C 2.057 178.182 176.094 0.052 0.000 1.252 19 V CA 1.391 63.710 62.300 0.032 0.000 1.279 19 V CB 0.018 31.849 31.823 0.014 0.000 1.118 19 V HN 0.138 nan 8.190 nan 0.000 0.504 20 L N 0.185 121.458 121.223 0.085 0.000 2.607 20 L HA 0.292 4.632 4.340 0.001 0.000 0.228 20 L C 0.561 177.502 176.870 0.118 0.000 1.123 20 L CA 1.095 56.027 54.840 0.152 0.000 0.890 20 L CB -0.091 42.129 42.059 0.268 0.000 1.103 20 L HN 0.338 nan 8.230 nan 0.000 0.468 21 T N -2.029 112.546 114.554 0.035 0.000 2.901 21 T HA 0.255 4.605 4.350 0.001 0.000 0.293 21 T C -0.013 174.689 174.700 0.003 0.000 1.084 21 T CA -0.503 61.578 62.100 -0.033 0.000 1.008 21 T CB 1.901 70.715 68.868 -0.089 0.000 1.170 21 T HN 0.050 nan 8.240 nan 0.000 0.509 22 D N -0.700 119.703 120.400 0.005 0.000 2.336 22 D HA 0.296 4.937 4.640 0.001 0.000 0.228 22 D C 1.461 177.769 176.300 0.012 0.000 1.120 22 D CA 0.279 54.288 54.000 0.014 0.000 0.839 22 D CB -0.403 40.409 40.800 0.020 0.000 0.932 22 D HN 0.939 nan 8.370 nan 0.000 0.509 23 G N 0.086 108.894 108.800 0.012 0.000 2.234 23 G HA2 -0.293 3.668 3.960 0.001 0.000 0.235 23 G HA3 -0.293 3.668 3.960 0.001 0.000 0.235 23 G C 0.255 175.163 174.900 0.012 0.000 0.997 23 G CA -0.108 45.000 45.100 0.012 0.000 0.623 23 G HN 0.430 nan 8.290 nan 0.000 0.514 24 K N 0.500 120.910 120.400 0.016 0.000 2.401 24 K HA 0.512 4.832 4.320 0.001 0.000 0.278 24 K C 0.079 176.708 176.600 0.048 0.000 1.018 24 K CA 0.189 56.467 56.287 -0.014 0.000 0.981 24 K CB 0.672 33.151 32.500 -0.036 0.000 0.933 24 K HN 0.267 nan 8.250 nan 0.000 0.477 25 L N 4.363 125.593 121.223 0.011 0.000 2.342 25 L HA 0.324 4.665 4.340 0.001 0.000 0.276 25 L C -0.920 176.048 176.870 0.163 0.000 0.997 25 L CA -0.872 54.062 54.840 0.156 0.000 0.838 25 L CB 0.587 42.797 42.059 0.252 0.000 1.224 25 L HN 0.530 nan 8.230 nan 0.000 0.416 26 Y N 2.464 122.817 120.300 0.087 0.000 2.383 26 Y HA 0.343 4.893 4.550 0.001 0.000 0.344 26 Y C -0.408 175.536 175.900 0.072 0.000 0.986 26 Y CA -0.217 57.932 58.100 0.081 0.000 1.175 26 Y CB 0.749 39.211 38.460 0.002 0.000 1.152 26 Y HN 0.354 nan 8.280 nan 0.000 0.511 27 Y N 1.632 121.979 120.300 0.079 0.000 2.393 27 Y HA 0.419 4.969 4.550 0.001 0.000 0.341 27 Y C 0.569 176.495 175.900 0.044 0.000 0.988 27 Y CA -0.945 57.185 58.100 0.050 0.000 1.078 27 Y CB 1.970 40.435 38.460 0.009 0.000 1.203 27 Y HN 0.627 nan 8.280 nan 0.000 0.453 28 T N -2.130 112.501 114.554 0.129 0.000 2.844 28 T HA 0.260 4.610 4.350 0.001 0.000 0.274 28 T C 1.038 175.778 174.700 0.066 0.000 0.991 28 T CA -0.653 61.500 62.100 0.090 0.000 0.983 28 T CB 1.218 70.124 68.868 0.064 0.000 1.310 28 T HN 0.709 nan 8.240 nan 0.000 0.596 29 E N -0.283 119.898 120.200 -0.031 0.000 2.171 29 E HA -0.235 4.115 4.350 0.001 0.000 0.197 29 E C 1.023 177.475 176.600 -0.247 0.000 0.997 29 E CA 1.446 57.744 56.400 -0.170 0.000 0.810 29 E CB -0.234 29.274 29.700 -0.319 0.000 0.738 29 E HN 0.767 nan 8.360 nan 0.000 0.467 30 H N -1.167 117.929 119.070 0.043 0.000 2.519 30 H HA 0.324 4.881 4.556 0.001 0.000 0.289 30 H C 0.469 175.794 175.328 -0.004 0.000 1.040 30 H CA -0.092 55.971 56.048 0.024 0.000 1.165 30 H CB 1.006 30.774 29.762 0.009 0.000 1.462 30 H HN 0.347 nan 8.280 nan 0.000 0.555 31 G N 0.808 109.639 108.800 0.052 0.000 2.416 31 G HA2 -0.245 3.716 3.960 0.001 0.000 0.203 31 G HA3 -0.245 3.716 3.960 0.001 0.000 0.203 31 G C -0.692 173.876 174.900 -0.553 0.000 1.227 31 G CA -0.733 44.266 45.100 -0.168 0.000 1.041 31 G HN 0.332 nan 8.290 nan 0.000 0.546 32 E N 1.324 121.033 120.200 -0.819 0.000 1.858 32 E HA 0.387 4.738 4.350 0.001 0.000 0.267 32 E C 1.567 178.029 176.600 -0.229 0.000 1.215 32 E CA 0.621 56.648 56.400 -0.620 0.000 0.952 32 E CB -0.245 29.146 29.700 -0.515 0.000 1.058 32 E HN 0.685 nan 8.360 nan 0.000 0.407 33 T N 1.042 115.516 114.554 -0.134 0.000 3.001 33 T HA 0.252 4.602 4.350 0.001 0.000 0.251 33 T C 0.700 175.381 174.700 -0.031 0.000 1.040 33 T CA -0.184 61.886 62.100 -0.051 0.000 0.985 33 T CB 0.138 69.000 68.868 -0.009 0.000 1.011 33 T HN 0.232 nan 8.240 nan 0.000 0.509 34 I N 0.949 121.500 120.570 -0.032 0.000 2.465 34 I HA 0.570 4.740 4.170 0.001 0.000 0.291 34 I C -0.631 175.414 176.117 -0.119 0.000 1.014 34 I CA -1.057 60.201 61.300 -0.072 0.000 1.093 34 I CB 2.351 40.301 38.000 -0.082 0.000 1.267 34 I HN -0.060 nan 8.210 nan 0.000 0.431 35 K N 4.977 125.272 120.400 -0.175 0.000 2.482 35 K HA 0.619 4.939 4.320 0.001 0.000 0.251 35 K C -1.784 174.550 176.600 -0.443 0.000 0.936 35 K CA -0.610 55.507 56.287 -0.284 0.000 0.791 35 K CB 2.783 35.167 32.500 -0.193 0.000 1.213 35 K HN 0.385 nan 8.250 nan 0.000 0.428 36 V N 5.860 125.419 119.914 -0.591 0.000 2.398 36 V HA 0.593 4.713 4.120 0.001 0.000 0.286 36 V C -1.289 174.458 176.094 -0.579 0.000 1.026 36 V CA -0.284 61.737 62.300 -0.465 0.000 0.868 36 V CB 0.453 32.038 31.823 -0.396 0.000 0.982 36 V HN 0.685 nan 8.190 nan 0.000 0.443 37 F N 4.445 124.366 119.950 -0.049 0.000 2.671 37 F HA 0.591 5.118 4.527 0.001 0.000 0.373 37 F C 0.365 176.155 175.800 -0.017 0.000 1.122 37 F CA -0.883 57.103 58.000 -0.023 0.000 1.082 37 F CB 1.300 40.286 39.000 -0.023 0.000 1.399 37 F HN 0.407 nan 8.300 nan 0.000 0.509 38 N N 0.214 119.049 118.700 0.225 0.000 2.314 38 N HA 0.185 4.926 4.740 0.001 0.000 0.294 38 N C 0.393 175.954 175.510 0.086 0.000 1.029 38 N CA -0.134 52.983 53.050 0.113 0.000 0.845 38 N CB 2.276 40.814 38.487 0.085 0.000 1.321 38 N HN 0.539 nan 8.380 nan 0.000 0.481 39 V N 5.038 124.984 119.914 0.054 0.000 2.568 39 V HA -0.154 3.967 4.120 0.001 0.000 0.253 39 V C 2.073 178.179 176.094 0.020 0.000 1.072 39 V CA 1.609 63.926 62.300 0.029 0.000 1.084 39 V CB -0.318 31.516 31.823 0.019 0.000 0.676 39 V HN 0.629 nan 8.190 nan 0.000 0.469 40 L N -0.540 120.699 121.223 0.027 0.000 2.056 40 L HA -0.131 4.209 4.340 0.001 0.000 0.207 40 L C 2.413 179.295 176.870 0.020 0.000 1.078 40 L CA 1.889 56.742 54.840 0.021 0.000 0.749 40 L CB -0.865 41.209 42.059 0.026 0.000 0.901 40 L HN 0.306 nan 8.230 nan 0.000 0.433 41 D N 0.289 120.708 120.400 0.032 0.000 2.182 41 D HA -0.141 4.500 4.640 0.001 0.000 0.201 41 D C 2.095 178.395 176.300 -0.000 0.000 0.986 41 D CA 1.487 55.504 54.000 0.028 0.000 0.847 41 D CB -0.218 40.615 40.800 0.056 0.000 0.942 41 D HN 0.371 nan 8.370 nan 0.000 0.467 42 G N 1.173 109.966 108.800 -0.011 0.000 2.418 42 G HA2 -0.197 3.764 3.960 0.001 0.000 0.217 42 G HA3 -0.197 3.764 3.960 0.001 0.000 0.217 42 G C 1.588 176.472 174.900 -0.028 0.000 1.158 42 G CA 0.262 45.340 45.100 -0.036 0.000 0.771 42 G HN 0.172 nan 8.290 nan 0.000 0.545 43 I N 1.965 122.526 120.570 -0.016 0.000 2.226 43 I HA -0.068 4.103 4.170 0.001 0.000 0.245 43 I C 3.017 179.124 176.117 -0.017 0.000 1.100 43 I CA 1.221 62.510 61.300 -0.018 0.000 1.374 43 I CB -1.705 36.286 38.000 -0.014 0.000 1.057 43 I HN 0.213 nan 8.210 nan 0.000 0.413 44 G N 1.763 110.559 108.800 -0.007 0.000 2.421 44 G HA2 -0.185 3.776 3.960 0.001 0.000 0.216 44 G HA3 -0.185 3.776 3.960 0.001 0.000 0.216 44 G C 1.651 176.548 174.900 -0.004 0.000 1.171 44 G CA 0.359 45.460 45.100 0.000 0.000 0.775 44 G HN 0.176 nan 8.290 nan 0.000 0.543 45 I N 1.233 121.795 120.570 -0.013 0.000 2.118 45 I HA -0.159 4.012 4.170 0.001 0.000 0.241 45 I C 2.642 178.746 176.117 -0.022 0.000 1.070 45 I CA 1.331 62.618 61.300 -0.021 0.000 1.327 45 I CB -0.836 37.139 38.000 -0.041 0.000 1.034 45 I HN 0.140 nan 8.210 nan 0.000 0.405 46 K N 0.423 120.808 120.400 -0.025 0.000 2.057 46 K HA -0.096 4.225 4.320 0.001 0.000 0.206 46 K C 2.259 178.846 176.600 -0.021 0.000 1.050 46 K CA 0.923 57.195 56.287 -0.024 0.000 0.935 46 K CB -0.718 31.766 32.500 -0.027 0.000 0.715 46 K HN 0.286 nan 8.250 nan 0.000 0.439 47 L N 0.936 122.145 121.223 -0.023 0.000 2.083 47 L HA -0.142 4.199 4.340 0.001 0.000 0.209 47 L C 2.324 179.187 176.870 -0.013 0.000 1.083 47 L CA 0.882 55.705 54.840 -0.029 0.000 0.752 47 L CB -0.142 41.894 42.059 -0.039 0.000 0.899 47 L HN 0.087 nan 8.230 nan 0.000 0.433 48 L N -1.394 119.826 121.223 -0.005 0.000 2.109 48 L HA -0.211 4.130 4.340 0.001 0.000 0.207 48 L C 2.527 179.395 176.870 -0.003 0.000 1.086 48 L CA 1.082 55.924 54.840 0.003 0.000 0.760 48 L CB -0.306 41.759 42.059 0.010 0.000 0.910 48 L HN 0.304 nan 8.230 nan 0.000 0.437 49 Q N -0.340 119.456 119.800 -0.008 0.000 2.119 49 Q HA -0.094 4.247 4.340 0.001 0.000 0.201 49 Q C 0.671 176.668 176.000 -0.005 0.000 0.972 49 Q CA 0.878 56.676 55.803 -0.008 0.000 0.847 49 Q CB 0.162 28.893 28.738 -0.011 0.000 0.903 49 Q HN 0.294 nan 8.270 nan 0.000 0.433 53 I N 2.763 123.325 120.570 -0.014 0.000 2.297 53 I HA 0.297 4.468 4.170 0.001 0.000 0.291 53 I C 0.535 176.634 176.117 -0.030 0.000 1.033 53 I CA -0.347 60.940 61.300 -0.022 0.000 1.253 53 I CB 0.270 38.261 38.000 -0.014 0.000 1.396 53 I HN -0.108 nan 8.210 nan 0.000 0.476 54 T N 7.583 122.103 114.554 -0.057 0.000 2.928 54 T HA 0.330 4.680 4.350 0.001 0.000 0.305 54 T C 0.365 175.014 174.700 -0.086 0.000 1.035 54 T CA -0.074 61.972 62.100 -0.090 0.000 1.145 54 T CB 0.492 69.225 68.868 -0.224 0.000 0.963 54 T HN 0.275 nan 8.240 nan 0.000 0.545 55 L N 2.455 123.643 121.223 -0.058 0.000 2.325 55 L HA 0.736 5.076 4.340 0.001 0.000 0.278 55 L C 0.258 177.110 176.870 -0.031 0.000 1.023 55 L CA -0.729 54.087 54.840 -0.041 0.000 0.811 55 L CB 1.390 43.432 42.059 -0.027 0.000 1.249 55 L HN 0.752 nan 8.230 nan 0.000 0.431 56 A N 2.791 125.602 122.820 -0.015 0.000 2.454 56 A HA 0.879 5.199 4.320 0.001 0.000 0.302 56 A C -1.336 176.275 177.584 0.044 0.000 1.079 56 A CA -0.548 51.516 52.037 0.044 0.000 0.731 56 A CB 2.055 21.099 19.000 0.073 0.000 1.299 56 A HN 0.356 nan 8.150 nan 0.000 0.413 57 V N 1.986 121.966 119.914 0.112 0.000 2.483 57 V HA 0.438 4.558 4.120 0.001 0.000 0.297 57 V C -0.866 175.344 176.094 0.193 0.000 1.027 57 V CA -0.072 62.282 62.300 0.091 0.000 0.855 57 V CB 1.336 33.198 31.823 0.065 0.000 0.995 57 V HN 0.679 nan 8.190 nan 0.000 0.424 58 I N 3.992 124.652 120.570 0.150 0.000 2.464 58 I HA 0.432 4.602 4.170 0.001 0.000 0.277 58 I C -0.011 176.209 176.117 0.171 0.000 1.040 58 I CA 0.040 61.465 61.300 0.209 0.000 1.153 58 I CB 1.591 39.736 38.000 0.242 0.000 1.274 58 I HN 0.550 nan 8.210 nan 0.000 0.469 59 S N 3.018 118.811 115.700 0.156 0.000 2.532 59 S HA 0.579 5.050 4.470 0.001 0.000 0.301 59 S C 1.105 175.778 174.600 0.120 0.000 1.083 59 S CA -0.333 57.943 58.200 0.126 0.000 1.025 59 S CB 1.764 65.028 63.200 0.108 0.000 1.056 59 S HN 0.753 nan 8.310 nan 0.000 0.494 60 G N 2.939 111.802 108.800 0.104 0.000 2.484 60 G HA2 0.066 4.027 3.960 0.001 0.000 0.218 60 G HA3 0.066 4.027 3.960 0.001 0.000 0.218 60 G C 0.576 175.525 174.900 0.083 0.000 1.130 60 G CA 0.277 45.430 45.100 0.089 0.000 0.784 60 G HN 0.593 nan 8.290 nan 0.000 0.543 61 R N 0.051 120.601 120.500 0.082 0.000 2.540 61 R HA 0.428 4.769 4.340 0.001 0.000 0.287 61 R C -1.579 174.763 176.300 0.070 0.000 0.980 61 R CA -0.655 55.490 56.100 0.075 0.000 0.966 61 R CB 1.399 31.743 30.300 0.073 0.000 1.106 61 R HN 0.044 nan 8.270 nan 0.000 0.480 62 D N -0.144 120.290 120.400 0.057 0.000 2.350 62 D HA 0.413 5.054 4.640 0.001 0.000 0.245 62 D C -1.407 174.911 176.300 0.030 0.000 1.036 62 D CA -0.077 53.950 54.000 0.046 0.000 0.848 62 D CB 1.850 42.675 40.800 0.041 0.000 1.307 62 D HN 0.289 nan 8.370 nan 0.000 0.469 63 S N 1.123 116.841 115.700 0.030 0.000 2.548 63 S HA 0.565 5.036 4.470 0.001 0.000 0.278 63 S C 0.436 175.051 174.600 0.025 0.000 1.150 63 S CA 0.026 58.237 58.200 0.018 0.000 0.907 63 S CB 1.142 64.359 63.200 0.027 0.000 1.108 63 S HN 0.498 nan 8.310 nan 0.000 0.459 64 A N 5.070 127.896 122.820 0.010 0.000 1.865 64 A HA 0.097 4.417 4.320 0.001 0.000 0.217 64 A C -0.871 176.731 177.584 0.029 0.000 1.191 64 A CA 1.807 53.850 52.037 0.011 0.000 0.623 64 A CB -1.785 17.214 19.000 -0.001 0.000 0.826 64 A HN 0.657 nan 8.150 nan 0.000 0.444 65 P HA -0.121 nan 4.420 nan 0.000 0.219 65 P C 1.563 178.961 177.300 0.163 0.000 1.146 65 P CA 0.791 63.945 63.100 0.090 0.000 0.808 65 P CB -0.081 31.671 31.700 0.088 0.000 0.779 66 L N -0.744 120.582 121.223 0.171 0.000 2.027 66 L HA -0.081 4.260 4.340 0.001 0.000 0.206 66 L C 2.168 179.072 176.870 0.057 0.000 1.074 66 L CA 1.769 56.740 54.840 0.219 0.000 0.745 66 L CB -1.160 41.019 42.059 0.201 0.000 0.898 66 L HN -0.168 nan 8.230 nan 0.000 0.433 67 I N -0.920 119.669 120.570 0.031 0.000 2.252 67 I HA -0.256 3.915 4.170 0.001 0.000 0.245 67 I C 2.235 178.332 176.117 -0.032 0.000 1.102 67 I CA 1.479 62.774 61.300 -0.009 0.000 1.385 67 I CB -0.784 37.212 38.000 -0.007 0.000 1.064 67 I HN 0.247 nan 8.210 nan 0.000 0.414 68 T N 0.434 114.976 114.554 -0.020 0.000 2.635 68 T HA -0.286 4.065 4.350 0.001 0.000 0.267 68 T C 2.027 176.681 174.700 -0.078 0.000 1.040 68 T CA 1.996 64.075 62.100 -0.034 0.000 1.156 68 T CB -0.304 68.557 68.868 -0.012 0.000 0.863 68 T HN 0.203 nan 8.240 nan 0.000 0.430 69 R N 1.113 121.539 120.500 -0.123 0.000 2.073 69 R HA 0.055 4.395 4.340 0.001 0.000 0.234 69 R C 2.312 178.450 176.300 -0.271 0.000 1.134 69 R CA 1.457 57.387 56.100 -0.283 0.000 0.952 69 R CB -0.999 28.899 30.300 -0.670 0.000 0.850 69 R HN 0.414 nan 8.270 nan 0.000 0.433 70 L N 0.459 121.552 121.223 -0.217 0.000 2.017 70 L HA -0.182 4.159 4.340 0.001 0.000 0.208 70 L C 2.422 179.231 176.870 -0.101 0.000 1.073 70 L CA 1.511 56.261 54.840 -0.150 0.000 0.745 70 L CB -0.540 41.464 42.059 -0.092 0.000 0.894 70 L HN 0.174 nan 8.230 nan 0.000 0.432 71 K N 0.122 120.474 120.400 -0.080 0.000 2.057 71 K HA -0.240 4.080 4.320 0.001 0.000 0.207 71 K C 1.914 178.477 176.600 -0.061 0.000 1.049 71 K CA 1.357 57.609 56.287 -0.059 0.000 0.931 71 K CB -0.316 32.156 32.500 -0.047 0.000 0.714 71 K HN 0.390 nan 8.250 nan 0.000 0.440 72 E N 0.987 121.141 120.200 -0.075 0.000 2.118 72 E HA -0.160 4.191 4.350 0.001 0.000 0.195 72 E C 1.783 178.340 176.600 -0.072 0.000 0.992 72 E CA 0.841 57.198 56.400 -0.071 0.000 0.804 72 E CB 0.033 29.684 29.700 -0.083 0.000 0.741 72 E HN 0.226 nan 8.360 nan 0.000 0.458 73 L N -0.700 120.469 121.223 -0.091 0.000 2.599 73 L HA 0.156 4.496 4.340 0.001 0.000 0.230 73 L C 1.382 178.217 176.870 -0.057 0.000 1.141 73 L CA 0.418 55.210 54.840 -0.081 0.000 0.877 73 L CB 0.189 42.183 42.059 -0.108 0.000 1.009 73 L HN 0.376 nan 8.230 nan 0.000 0.447 74 G N 0.305 109.075 108.800 -0.051 0.000 2.137 74 G HA2 -0.239 3.722 3.960 0.001 0.000 0.237 74 G HA3 -0.239 3.722 3.960 0.001 0.000 0.237 74 G C 0.154 175.038 174.900 -0.028 0.000 1.002 74 G CA -0.021 45.059 45.100 -0.033 0.000 0.702 74 G HN 0.097 nan 8.290 nan 0.000 0.515 75 V N 0.262 120.153 119.914 -0.039 0.000 2.439 75 V HA 0.567 4.687 4.120 0.001 0.000 0.271 75 V C 1.336 177.420 176.094 -0.017 0.000 1.040 75 V CA 1.318 63.601 62.300 -0.028 0.000 1.002 75 V CB 0.409 32.208 31.823 -0.040 0.000 1.000 75 V HN 0.747 nan 8.190 nan 0.000 0.477 76 E N 3.787 123.990 120.200 0.005 0.000 2.065 76 E HA 0.041 4.392 4.350 0.001 0.000 0.191 76 E C 0.945 177.551 176.600 0.011 0.000 0.960 76 E CA 0.096 56.504 56.400 0.014 0.000 0.824 76 E CB -0.127 29.602 29.700 0.049 0.000 0.793 76 E HN 0.687 nan 8.360 nan 0.000 0.459 77 E N 0.531 120.769 120.200 0.063 0.000 1.939 77 E HA 0.229 4.580 4.350 0.001 0.000 0.259 77 E C -0.729 175.894 176.600 0.039 0.000 1.259 77 E CA 0.179 56.636 56.400 0.095 0.000 0.971 77 E CB -0.413 29.435 29.700 0.246 0.000 1.055 77 E HN 0.483 nan 8.360 nan 0.000 0.420 78 I N 3.464 123.946 120.570 -0.145 0.000 2.389 78 I HA 0.221 4.391 4.170 0.001 0.000 0.288 78 I C -0.665 175.267 176.117 -0.308 0.000 0.999 78 I CA -0.823 60.410 61.300 -0.112 0.000 1.129 78 I CB 0.827 38.779 38.000 -0.081 0.000 1.288 78 I HN 0.228 nan 8.210 nan 0.000 0.444 79 Y N 4.106 124.439 120.300 0.056 0.000 2.363 79 Y HA 0.422 4.972 4.550 0.001 0.000 0.325 79 Y C 0.441 176.379 175.900 0.063 0.000 0.984 79 Y CA -0.826 57.312 58.100 0.063 0.000 1.248 79 Y CB 1.949 40.458 38.460 0.081 0.000 1.116 79 Y HN 0.517 nan 8.280 nan 0.000 0.470 80 T N -1.404 113.242 114.554 0.154 0.000 2.912 80 T HA 0.658 5.008 4.350 0.001 0.000 0.288 80 T C 0.867 175.634 174.700 0.112 0.000 1.030 80 T CA -0.263 61.908 62.100 0.117 0.000 1.020 80 T CB 1.760 70.671 68.868 0.073 0.000 1.056 80 T HN 1.061 nan 8.240 nan 0.000 0.480 81 G N 1.033 109.891 108.800 0.098 0.000 2.175 81 G HA2 -0.195 3.766 3.960 0.001 0.000 0.244 81 G HA3 -0.195 3.766 3.960 0.001 0.000 0.244 81 G C 0.198 175.152 174.900 0.089 0.000 0.982 81 G CA 0.179 45.330 45.100 0.085 0.000 0.641 81 G HN 1.030 nan 8.290 nan 0.000 0.527 86 L N 2.730 123.954 121.223 0.001 0.000 2.141 86 L HA -0.038 4.303 4.340 0.001 0.000 0.209 86 L C 1.891 178.813 176.870 0.086 0.000 1.094 86 L CA 1.879 56.748 54.840 0.049 0.000 0.763 86 L CB -0.040 42.026 42.059 0.012 0.000 0.908 86 L HN 0.100 nan 8.230 nan 0.000 0.437 87 E N 0.307 120.529 120.200 0.037 0.000 2.038 87 E HA -0.254 4.097 4.350 0.001 0.000 0.195 87 E C 2.234 178.827 176.600 -0.012 0.000 1.000 87 E CA 2.011 58.421 56.400 0.017 0.000 0.803 87 E CB -0.601 29.107 29.700 0.013 0.000 0.750 87 E HN 0.551 nan 8.360 nan 0.000 0.448 88 I N 0.419 120.963 120.570 -0.043 0.000 2.315 88 I HA -0.241 3.930 4.170 0.001 0.000 0.248 88 I C 2.510 178.544 176.117 -0.139 0.000 1.117 88 I CA 0.862 62.049 61.300 -0.189 0.000 1.404 88 I CB -0.617 37.204 38.000 -0.298 0.000 1.071 88 I HN 0.086 nan 8.210 nan 0.000 0.419 89 Y N 1.601 121.831 120.300 -0.117 0.000 2.151 89 Y HA -0.346 4.204 4.550 0.001 0.000 0.284 89 Y C 2.476 178.357 175.900 -0.033 0.000 1.166 89 Y CA 1.882 59.948 58.100 -0.056 0.000 1.163 89 Y CB -0.001 38.436 38.460 -0.039 0.000 0.974 89 Y HN 0.131 nan 8.280 nan 0.000 0.511 90 E N 0.177 120.289 120.200 -0.146 0.000 2.107 90 E HA -0.138 4.212 4.350 0.001 0.000 0.191 90 E C 2.033 178.546 176.600 -0.146 0.000 0.982 90 E CA 1.166 57.448 56.400 -0.197 0.000 0.809 90 E CB -0.041 29.622 29.700 -0.063 0.000 0.756 90 E HN 0.411 nan 8.360 nan 0.000 0.459 91 K N -0.055 120.284 120.400 -0.100 0.000 2.147 91 K HA -0.112 4.208 4.320 0.001 0.000 0.205 91 K C 1.959 178.548 176.600 -0.017 0.000 1.049 91 K CA 1.062 57.317 56.287 -0.052 0.000 0.936 91 K CB -0.081 32.392 32.500 -0.045 0.000 0.722 91 K HN 0.197 nan 8.250 nan 0.000 0.446 92 I N 0.711 121.250 120.570 -0.052 0.000 2.333 92 I HA -0.210 3.961 4.170 0.001 0.000 0.246 92 I C 2.436 178.603 176.117 0.082 0.000 1.106 92 I CA 0.906 62.256 61.300 0.083 0.000 1.411 92 I CB -0.102 37.919 38.000 0.035 0.000 1.082 92 I HN 0.049 nan 8.210 nan 0.000 0.420 93 K N 0.974 121.290 120.400 -0.140 0.000 2.103 93 K HA -0.258 4.063 4.320 0.001 0.000 0.207 93 K C 2.047 178.625 176.600 -0.037 0.000 1.048 93 K CA 1.731 57.927 56.287 -0.152 0.000 0.930 93 K CB 0.028 32.308 32.500 -0.367 0.000 0.716 93 K HN 0.231 nan 8.250 nan 0.000 0.444 94 E N 0.161 120.336 120.200 -0.042 0.000 2.072 94 E HA -0.162 4.188 4.350 0.001 0.000 0.190 94 E C 1.870 178.464 176.600 -0.011 0.000 0.982 94 E CA 1.015 57.401 56.400 -0.023 0.000 0.803 94 E CB 0.124 29.806 29.700 -0.030 0.000 0.755 94 E HN 0.164 nan 8.360 nan 0.000 0.453 95 K N -0.453 119.947 120.400 -0.000 0.000 2.097 95 K HA -0.170 4.150 4.320 0.001 0.000 0.206 95 K C 0.922 177.394 176.600 -0.213 0.000 1.049 95 K CA 1.387 57.612 56.287 -0.103 0.000 0.933 95 K CB -0.025 32.413 32.500 -0.104 0.000 0.717 95 K HN 0.216 nan 8.250 nan 0.000 0.442 96 Y N 0.454 120.749 120.300 -0.009 0.000 2.485 96 Y HA 0.202 4.752 4.550 0.001 0.000 0.260 96 Y C 0.266 176.160 175.900 -0.010 0.000 1.173 96 Y CA -0.152 57.946 58.100 -0.003 0.000 1.252 96 Y CB 0.696 39.159 38.460 0.005 0.000 1.123 96 Y HN -0.066 nan 8.280 nan 0.000 0.524 97 S N 0.997 116.744 115.700 0.079 0.000 3.559 97 S HA -0.203 4.267 4.470 0.001 0.000 0.369 97 S C -0.120 174.509 174.600 0.047 0.000 0.987 97 S CA 0.387 58.611 58.200 0.040 0.000 1.187 97 S CB -1.927 61.286 63.200 0.021 0.000 0.914 97 S HN 0.347 nan 8.310 nan 0.000 0.480 98 L N -0.115 121.138 121.223 0.050 0.000 2.358 98 L HA 0.545 4.886 4.340 0.001 0.000 0.268 98 L C 0.679 177.558 176.870 0.015 0.000 1.032 98 L CA -0.935 53.928 54.840 0.038 0.000 0.805 98 L CB 0.943 43.029 42.059 0.045 0.000 1.253 98 L HN 0.058 nan 8.230 nan 0.000 0.452 99 K N -0.042 120.375 120.400 0.029 0.000 2.132 99 K HA 0.184 4.504 4.320 0.001 0.000 0.241 99 K C 0.162 176.802 176.600 0.068 0.000 1.000 99 K CA -0.826 55.483 56.287 0.037 0.000 0.911 99 K CB 0.957 33.480 32.500 0.039 0.000 1.093 99 K HN 0.435 nan 8.250 nan 0.000 0.460 100 D N 1.693 122.153 120.400 0.099 0.000 2.123 100 D HA -0.200 4.440 4.640 0.001 0.000 0.196 100 D C 1.494 177.885 176.300 0.153 0.000 0.992 100 D CA 1.586 55.693 54.000 0.179 0.000 0.833 100 D CB 0.125 41.026 40.800 0.168 0.000 0.954 100 D HN 0.662 nan 8.370 nan 0.000 0.455 101 E N 0.829 121.092 120.200 0.104 0.000 2.338 101 E HA -0.139 4.212 4.350 0.001 0.000 0.197 101 E C 1.089 177.741 176.600 0.087 0.000 1.007 101 E CA 0.774 57.228 56.400 0.091 0.000 0.849 101 E CB -0.274 29.464 29.700 0.062 0.000 0.774 101 E HN 0.338 nan 8.360 nan 0.000 0.506 102 E N 0.568 120.818 120.200 0.082 0.000 2.474 102 E HA 0.207 4.558 4.350 0.001 0.000 0.195 102 E C 0.237 176.888 176.600 0.084 0.000 1.039 102 E CA -0.074 56.364 56.400 0.062 0.000 0.881 102 E CB 0.425 30.151 29.700 0.043 0.000 0.970 102 E HN 0.315 nan 8.360 nan 0.000 0.486 103 I N 0.404 121.057 120.570 0.140 0.000 2.648 103 I HA 0.405 4.575 4.170 0.001 0.000 0.304 103 I C 0.437 176.700 176.117 0.244 0.000 1.009 103 I CA -0.923 60.489 61.300 0.186 0.000 1.114 103 I CB 1.967 40.127 38.000 0.266 0.000 1.293 103 I HN -0.124 nan 8.210 nan 0.000 0.449 104 G N 3.204 112.161 108.800 0.262 0.000 2.537 104 G HA2 0.727 4.688 3.960 0.001 0.000 0.308 104 G HA3 0.727 4.688 3.960 0.001 0.000 0.308 104 G C -1.935 173.132 174.900 0.278 0.000 1.237 104 G CA -0.338 44.957 45.100 0.325 0.000 0.968 104 G HN 0.372 nan 8.290 nan 0.000 0.481 105 F N 1.067 121.038 119.950 0.036 0.000 2.607 105 F HA 0.525 5.052 4.527 0.001 0.000 0.322 105 F C -0.878 174.888 175.800 -0.056 0.000 1.176 105 F CA -1.002 56.993 58.000 -0.009 0.000 0.977 105 F CB 1.777 40.746 39.000 -0.052 0.000 1.242 105 F HN 0.400 nan 8.300 nan 0.000 0.465 106 I N 6.243 126.631 120.570 -0.304 0.000 2.307 106 I HA 0.703 4.873 4.170 0.001 0.000 0.289 106 I C -0.099 175.928 176.117 -0.149 0.000 1.021 106 I CA 0.065 61.275 61.300 -0.149 0.000 1.224 106 I CB 0.268 38.204 38.000 -0.107 0.000 1.376 106 I HN 0.687 nan 8.210 nan 0.000 0.470 107 G N 3.934 112.813 108.800 0.132 0.000 2.788 107 G HA2 0.340 4.300 3.960 0.001 0.000 0.293 107 G HA3 0.340 4.300 3.960 0.001 0.000 0.293 107 G C -0.670 174.296 174.900 0.110 0.000 1.305 107 G CA -0.235 45.008 45.100 0.237 0.000 1.005 107 G HN 0.587 nan 8.290 nan 0.000 0.496 108 D N -2.126 118.336 120.400 0.103 0.000 2.135 108 D HA 0.084 4.725 4.640 0.001 0.000 0.318 108 D C -0.256 176.070 176.300 0.043 0.000 1.109 108 D CA 0.015 54.047 54.000 0.053 0.000 0.952 108 D CB 0.593 41.419 40.800 0.044 0.000 1.816 108 D HN 0.291 nan 8.370 nan 0.000 0.528 109 D N -0.821 119.614 120.400 0.058 0.000 2.332 109 D HA 0.222 4.862 4.640 0.001 0.000 0.252 109 D C 1.403 177.714 176.300 0.019 0.000 1.050 109 D CA -0.398 53.624 54.000 0.036 0.000 0.970 109 D CB 2.135 42.962 40.800 0.045 0.000 1.141 109 D HN -0.154 nan 8.370 nan 0.000 0.485 110 V N 1.523 121.439 119.914 0.002 0.000 2.469 110 V HA -0.169 3.952 4.120 0.001 0.000 0.251 110 V C 1.847 177.923 176.094 -0.030 0.000 1.064 110 V CA 1.192 63.482 62.300 -0.016 0.000 1.066 110 V CB -0.348 31.466 31.823 -0.014 0.000 0.667 110 V HN 0.526 nan 8.190 nan 0.000 0.461 111 V N 0.166 120.070 119.914 -0.016 0.000 3.541 111 V HA -0.067 4.054 4.120 0.001 0.000 0.272 111 V C 1.534 177.590 176.094 -0.063 0.000 1.215 111 V CA 1.201 63.484 62.300 -0.028 0.000 1.176 111 V CB -0.787 31.035 31.823 -0.001 0.000 0.854 111 V HN 0.555 nan 8.190 nan 0.000 0.496 112 D N -0.111 120.243 120.400 -0.077 0.000 2.355 112 D HA 0.164 4.804 4.640 0.001 0.000 0.206 112 D C 2.059 178.166 176.300 -0.321 0.000 1.010 112 D CA 0.335 54.210 54.000 -0.209 0.000 0.875 112 D CB 0.325 41.124 40.800 -0.002 0.000 0.966 112 D HN 0.365 nan 8.370 nan 0.000 0.512 113 I N 1.414 121.874 120.570 -0.183 0.000 2.151 113 I HA -0.304 3.867 4.170 0.001 0.000 0.243 113 I C 2.489 178.479 176.117 -0.211 0.000 1.080 113 I CA 1.352 62.552 61.300 -0.166 0.000 1.339 113 I CB -0.245 37.695 38.000 -0.100 0.000 1.039 113 I HN 0.030 nan 8.210 nan 0.000 0.409 114 E N 0.828 120.905 120.200 -0.205 0.000 2.049 114 E HA -0.175 4.175 4.350 0.001 0.000 0.198 114 E C 1.147 177.570 176.600 -0.294 0.000 1.007 114 E CA 1.137 57.419 56.400 -0.198 0.000 0.809 114 E CB 0.128 29.740 29.700 -0.146 0.000 0.749 114 E HN 0.193 nan 8.360 nan 0.000 0.450 118 K N 1.257 121.571 120.400 -0.142 0.000 2.098 118 K HA 0.154 4.475 4.320 0.001 0.000 0.203 118 K C 1.021 177.607 176.600 -0.023 0.000 1.051 118 K CA 0.565 56.805 56.287 -0.079 0.000 0.957 118 K CB 0.189 32.616 32.500 -0.122 0.000 0.738 118 K HN -0.088 nan 8.250 nan 0.000 0.447 119 V N 0.975 120.837 119.914 -0.086 0.000 2.963 119 V HA -0.008 4.112 4.120 0.001 0.000 0.306 119 V C 1.790 177.936 176.094 0.086 0.000 1.077 119 V CA 0.705 63.024 62.300 0.032 0.000 1.124 119 V CB 1.319 33.141 31.823 -0.002 0.000 0.987 119 V HN 0.482 nan 8.190 nan 0.000 0.487 120 G N 2.519 111.408 108.800 0.148 0.000 2.494 120 G HA2 -0.089 3.872 3.960 0.001 0.000 0.216 120 G HA3 -0.089 3.872 3.960 0.001 0.000 0.216 120 G C 0.313 175.363 174.900 0.250 0.000 1.140 120 G CA 0.315 45.512 45.100 0.161 0.000 0.801 120 G HN 0.514 nan 8.290 nan 0.000 0.536 121 F N 2.948 122.943 119.950 0.075 0.000 2.550 121 F HA 0.457 4.985 4.527 0.001 0.000 0.348 121 F C -2.487 173.378 175.800 0.108 0.000 1.219 121 F CA -3.761 54.288 58.000 0.080 0.000 1.203 121 F CB 1.807 40.847 39.000 0.067 0.000 1.436 121 F HN -0.137 nan 8.300 nan 0.000 0.541 122 P HA 0.231 nan 4.420 nan 0.000 0.282 122 P C -0.947 176.208 177.300 -0.242 0.000 1.274 122 P CA 0.043 63.084 63.100 -0.097 0.000 0.770 122 P CB 1.996 33.673 31.700 -0.039 0.000 0.867 123 V N 3.388 123.173 119.914 -0.214 0.000 2.495 123 V HA 0.668 4.788 4.120 0.001 0.000 0.298 123 V C 0.360 176.421 176.094 -0.054 0.000 1.031 123 V CA -0.847 61.341 62.300 -0.188 0.000 0.871 123 V CB 1.666 33.348 31.823 -0.236 0.000 0.988 123 V HN 0.691 nan 8.190 nan 0.000 0.432 124 A N 3.900 126.682 122.820 -0.064 0.000 2.324 124 A HA 0.805 5.125 4.320 0.001 0.000 0.330 124 A C -0.390 177.160 177.584 -0.057 0.000 1.165 124 A CA -0.526 51.485 52.037 -0.043 0.000 0.813 124 A CB 1.657 20.625 19.000 -0.054 0.000 1.197 124 A HN 0.768 nan 8.150 nan 0.000 0.484 125 V N 2.290 122.187 119.914 -0.027 0.000 2.953 125 V HA 0.218 4.338 4.120 0.001 0.000 0.304 125 V C 1.773 177.842 176.094 -0.042 0.000 1.073 125 V CA -0.089 62.196 62.300 -0.025 0.000 1.064 125 V CB 1.236 33.059 31.823 0.000 0.000 1.047 125 V HN 1.090 nan 8.190 nan 0.000 0.478 126 R N 3.444 123.919 120.500 -0.042 0.000 2.096 126 R HA -0.146 4.194 4.340 0.001 0.000 0.240 126 R C 1.768 178.047 176.300 -0.035 0.000 1.139 126 R CA 2.582 58.653 56.100 -0.049 0.000 0.952 126 R CB -0.720 29.558 30.300 -0.038 0.000 0.854 126 R HN 0.932 nan 8.270 nan 0.000 0.436 127 N N 0.337 119.025 118.700 -0.020 0.000 2.512 127 N HA -0.010 4.730 4.740 0.001 0.000 0.183 127 N C 0.073 175.576 175.510 -0.013 0.000 1.073 127 N CA 0.752 53.793 53.050 -0.014 0.000 0.911 127 N CB -0.595 37.888 38.487 -0.006 0.000 0.964 127 N HN 0.258 nan 8.380 nan 0.000 0.447 128 A N 1.386 124.197 122.820 -0.014 0.000 2.586 128 A HA 0.234 4.554 4.320 0.001 0.000 0.231 128 A C 0.639 178.214 177.584 -0.014 0.000 1.055 128 A CA -0.409 51.622 52.037 -0.009 0.000 0.756 128 A CB 0.092 19.086 19.000 -0.010 0.000 0.988 128 A HN 0.104 nan 8.150 nan 0.000 0.509 129 V N 2.083 121.992 119.914 -0.009 0.000 2.928 129 V HA -0.044 4.077 4.120 0.001 0.000 0.307 129 V C 1.696 177.779 176.094 -0.018 0.000 1.105 129 V CA 0.902 63.194 62.300 -0.012 0.000 1.223 129 V CB 0.076 31.894 31.823 -0.009 0.000 0.930 129 V HN 1.118 nan 8.190 nan 0.000 0.499 130 E N 2.628 122.817 120.200 -0.019 0.000 2.085 130 E HA -0.210 4.141 4.350 0.001 0.000 0.194 130 E C 1.765 178.351 176.600 -0.024 0.000 0.994 130 E CA 1.821 58.208 56.400 -0.022 0.000 0.801 130 E CB -0.089 29.599 29.700 -0.020 0.000 0.743 130 E HN 0.813 nan 8.360 nan 0.000 0.453 131 E N -0.620 119.567 120.200 -0.022 0.000 2.110 131 E HA -0.116 4.234 4.350 0.001 0.000 0.193 131 E C 2.100 178.682 176.600 -0.030 0.000 0.988 131 E CA 1.227 57.612 56.400 -0.025 0.000 0.804 131 E CB -0.209 29.477 29.700 -0.025 0.000 0.745 131 E HN 0.178 nan 8.360 nan 0.000 0.458 132 V N 0.550 120.448 119.914 -0.027 0.000 2.323 132 V HA -0.192 3.929 4.120 0.001 0.000 0.244 132 V C 2.169 178.245 176.094 -0.031 0.000 1.041 132 V CA 1.679 63.962 62.300 -0.027 0.000 1.025 132 V CB -0.416 31.400 31.823 -0.011 0.000 0.656 132 V HN 0.172 nan 8.190 nan 0.000 0.451 133 R N 0.032 120.513 120.500 -0.033 0.000 2.127 133 R HA -0.207 4.133 4.340 0.001 0.000 0.238 133 R C 2.394 178.669 176.300 -0.042 0.000 1.134 133 R CA 1.565 57.639 56.100 -0.044 0.000 0.975 133 R CB -0.283 29.990 30.300 -0.046 0.000 0.865 133 R HN 0.446 nan 8.270 nan 0.000 0.447 134 K N 0.234 120.614 120.400 -0.034 0.000 2.103 134 K HA -0.048 4.272 4.320 0.001 0.000 0.204 134 K C 1.841 178.425 176.600 -0.027 0.000 1.052 134 K CA 0.730 57.000 56.287 -0.028 0.000 0.945 134 K CB 0.282 32.768 32.500 -0.024 0.000 0.722 134 K HN -0.026 nan 8.250 nan 0.000 0.443 135 V N 1.403 121.297 119.914 -0.033 0.000 2.667 135 V HA -0.043 4.077 4.120 0.001 0.000 0.252 135 V C 0.990 177.065 176.094 -0.032 0.000 1.065 135 V CA 0.875 63.154 62.300 -0.035 0.000 1.083 135 V CB -0.510 31.282 31.823 -0.051 0.000 0.692 135 V HN 0.299 nan 8.190 nan 0.000 0.468 136 A N 0.102 122.899 122.820 -0.037 0.000 2.462 136 A HA 0.297 4.618 4.320 0.001 0.000 0.243 136 A C 1.087 178.659 177.584 -0.021 0.000 1.076 136 A CA 0.096 52.107 52.037 -0.043 0.000 0.773 136 A CB 0.631 19.594 19.000 -0.062 0.000 1.010 136 A HN 0.147 nan 8.150 nan 0.000 0.493 137 V N 1.518 121.430 119.914 -0.003 0.000 3.506 137 V HA 0.064 4.184 4.120 0.001 0.000 0.263 137 V C 0.115 176.292 176.094 0.138 0.000 1.203 137 V CA 1.062 63.401 62.300 0.065 0.000 1.133 137 V CB -1.334 30.555 31.823 0.111 0.000 0.802 137 V HN 0.748 nan 8.190 nan 0.000 0.459 138 Y N -0.097 120.157 120.300 -0.077 0.000 2.433 138 Y HA 0.670 5.220 4.550 0.001 0.000 0.337 138 Y C -1.027 174.832 175.900 -0.068 0.000 1.026 138 Y CA -1.596 56.475 58.100 -0.049 0.000 1.037 138 Y CB 1.573 40.023 38.460 -0.018 0.000 1.245 138 Y HN -0.001 nan 8.280 nan 0.000 0.443 139 I N 5.476 125.509 120.570 -0.896 0.000 2.406 139 I HA 0.350 4.520 4.170 0.001 0.000 0.290 139 I C -0.064 175.520 176.117 -0.888 0.000 0.999 139 I CA -0.957 59.965 61.300 -0.630 0.000 1.124 139 I CB 2.128 39.929 38.000 -0.331 0.000 1.289 139 I HN 0.703 nan 8.210 nan 0.000 0.441 140 T N 1.208 115.508 114.554 -0.424 0.000 2.898 140 T HA 0.128 4.479 4.350 0.001 0.000 0.301 140 T C 0.717 175.349 174.700 -0.114 0.000 1.049 140 T CA -0.357 61.653 62.100 -0.150 0.000 1.095 140 T CB 1.611 70.509 68.868 0.051 0.000 0.976 140 T HN 0.640 nan 8.240 nan 0.000 0.539 141 Q N 0.299 120.082 119.800 -0.028 0.000 2.119 141 Q HA -0.003 4.338 4.340 0.001 0.000 0.201 141 Q C 0.643 176.641 176.000 -0.004 0.000 0.972 141 Q CA 0.986 56.780 55.803 -0.015 0.000 0.847 141 Q CB 0.114 28.861 28.738 0.016 0.000 0.903 141 Q HN 0.529 nan 8.270 nan 0.000 0.433 142 R N 1.175 121.685 120.500 0.017 0.000 2.491 142 R HA 0.055 4.395 4.340 0.001 0.000 0.283 142 R C 0.692 176.998 176.300 0.010 0.000 1.072 142 R CA 0.048 56.160 56.100 0.020 0.000 1.048 142 R CB 0.354 30.676 30.300 0.036 0.000 0.983 142 R HN 0.181 nan 8.270 nan 0.000 0.450 143 N N 1.670 120.375 118.700 0.008 0.000 2.521 143 N HA 0.013 4.754 4.740 0.001 0.000 0.188 143 N C -0.008 175.510 175.510 0.012 0.000 1.146 143 N CA 0.954 54.007 53.050 0.005 0.000 0.893 143 N CB 0.330 38.818 38.487 0.003 0.000 0.975 143 N HN 0.817 nan 8.380 nan 0.000 0.451 144 G N -0.614 108.200 108.800 0.022 0.000 3.322 144 G HA2 0.111 4.072 3.960 0.001 0.000 0.686 144 G HA3 0.111 4.072 3.960 0.001 0.000 0.686 144 G C 0.665 175.583 174.900 0.030 0.000 1.015 144 G CA -0.148 44.970 45.100 0.029 0.000 0.826 144 G HN 0.464 nan 8.290 nan 0.000 0.538 145 G N 1.011 109.836 108.800 0.042 0.000 2.234 145 G HA2 -0.272 3.688 3.960 0.001 0.000 0.260 145 G HA3 -0.272 3.688 3.960 0.001 0.000 0.260 145 G C 0.792 175.716 174.900 0.039 0.000 0.987 145 G CA 1.241 46.365 45.100 0.040 0.000 0.625 145 G HN 1.296 nan 8.290 nan 0.000 0.532 146 E N 0.125 120.346 120.200 0.036 0.000 2.463 146 E HA 0.416 4.766 4.350 0.001 0.000 0.193 146 E C 1.459 178.081 176.600 0.037 0.000 1.041 146 E CA 0.253 56.672 56.400 0.032 0.000 0.879 146 E CB 0.287 30.002 29.700 0.025 0.000 0.997 146 E HN 1.443 nan 8.360 nan 0.000 0.478 147 G N 1.325 110.152 108.800 0.045 0.000 2.207 147 G HA2 -0.264 3.696 3.960 0.001 0.000 0.216 147 G HA3 -0.264 3.696 3.960 0.001 0.000 0.216 147 G C 0.808 175.738 174.900 0.050 0.000 1.053 147 G CA 0.073 45.200 45.100 0.046 0.000 0.764 147 G HN 0.341 nan 8.290 nan 0.000 0.495 148 A N -0.539 122.314 122.820 0.054 0.000 1.933 148 A HA 0.180 4.500 4.320 0.001 0.000 0.218 148 A C 2.445 180.073 177.584 0.073 0.000 1.175 148 A CA 1.829 53.904 52.037 0.063 0.000 0.628 148 A CB -0.209 18.822 19.000 0.052 0.000 0.814 148 A HN 0.854 nan 8.150 nan 0.000 0.444 149 L N -1.457 119.802 121.223 0.059 0.000 2.109 149 L HA -0.122 4.218 4.340 0.001 0.000 0.207 149 L C 2.717 179.618 176.870 0.052 0.000 1.086 149 L CA 1.476 56.348 54.840 0.054 0.000 0.760 149 L CB -0.408 41.672 42.059 0.036 0.000 0.910 149 L HN 0.416 nan 8.230 nan 0.000 0.437 150 R N 0.807 121.334 120.500 0.044 0.000 2.091 150 R HA -0.234 4.107 4.340 0.001 0.000 0.238 150 R C 2.168 178.498 176.300 0.049 0.000 1.136 150 R CA 1.808 57.929 56.100 0.035 0.000 0.959 150 R CB -0.294 30.023 30.300 0.027 0.000 0.856 150 R HN 0.343 nan 8.270 nan 0.000 0.437 151 E N -0.552 119.689 120.200 0.069 0.000 2.153 151 E HA -0.134 4.216 4.350 0.001 0.000 0.194 151 E C 1.630 178.293 176.600 0.105 0.000 0.988 151 E CA 1.386 57.842 56.400 0.094 0.000 0.811 151 E CB 0.169 29.944 29.700 0.125 0.000 0.746 151 E HN 0.278 nan 8.360 nan 0.000 0.466 152 V N 1.021 121.006 119.914 0.117 0.000 2.453 152 V HA -0.198 3.923 4.120 0.001 0.000 0.247 152 V C 2.424 178.574 176.094 0.093 0.000 1.048 152 V CA 1.561 63.937 62.300 0.126 0.000 1.049 152 V CB -0.621 31.300 31.823 0.163 0.000 0.672 152 V HN 0.383 nan 8.190 nan 0.000 0.457 153 A N -0.066 122.797 122.820 0.072 0.000 1.877 153 A HA -0.191 4.129 4.320 0.001 0.000 0.216 153 A C 2.203 179.831 177.584 0.073 0.000 1.186 153 A CA 1.620 53.690 52.037 0.056 0.000 0.620 153 A CB -0.423 18.594 19.000 0.029 0.000 0.822 153 A HN 0.513 nan 8.150 nan 0.000 0.443 154 E N -0.333 119.907 120.200 0.066 0.000 2.085 154 E HA -0.214 4.137 4.350 0.001 0.000 0.194 154 E C 2.009 178.688 176.600 0.131 0.000 0.994 154 E CA 1.401 57.859 56.400 0.098 0.000 0.801 154 E CB -0.660 29.076 29.700 0.061 0.000 0.743 154 E HN 0.559 nan 8.360 nan 0.000 0.453 155 L N 0.994 122.249 121.223 0.053 0.000 2.017 155 L HA -0.127 4.214 4.340 0.001 0.000 0.208 155 L C 2.305 179.197 176.870 0.037 0.000 1.073 155 L CA 1.450 56.291 54.840 0.002 0.000 0.745 155 L CB -0.405 41.529 42.059 -0.207 0.000 0.894 155 L HN 0.026 nan 8.230 nan 0.000 0.432 156 I N -0.995 119.580 120.570 0.007 0.000 2.226 156 I HA -0.321 3.850 4.170 0.001 0.000 0.245 156 I C 2.534 178.655 176.117 0.006 0.000 1.100 156 I CA 1.510 62.777 61.300 -0.055 0.000 1.374 156 I CB -0.495 37.457 38.000 -0.079 0.000 1.057 156 I HN 0.475 nan 8.210 nan 0.000 0.413 157 H N 0.752 119.820 119.070 -0.004 0.000 2.352 157 H HA -0.284 4.272 4.556 0.001 0.000 0.299 157 H C 1.996 177.345 175.328 0.036 0.000 1.097 157 H CA 2.053 58.108 56.048 0.012 0.000 1.311 157 H CB -0.312 29.470 29.762 0.034 0.000 1.377 157 H HN 0.313 nan 8.280 nan 0.000 0.504 158 F N 0.021 119.892 119.950 -0.131 0.000 2.113 158 F HA -0.068 4.459 4.527 0.001 0.000 0.297 158 F C 1.695 177.401 175.800 -0.158 0.000 1.103 158 F CA 0.899 58.798 58.000 -0.168 0.000 1.248 158 F CB -0.354 38.613 39.000 -0.055 0.000 0.999 158 F HN 0.188 nan 8.300 nan 0.000 0.475 159 L N 0.366 121.486 121.223 -0.171 0.000 2.376 159 L HA 0.002 4.342 4.340 0.001 0.000 0.219 159 L C 1.168 177.879 176.870 -0.264 0.000 1.133 159 L CA 1.114 55.806 54.840 -0.247 0.000 0.816 159 L CB -1.026 40.974 42.059 -0.097 0.000 0.933 159 L HN -0.031 nan 8.230 nan 0.000 0.449 160 K N 0.000 120.255 120.400 -0.242 0.000 2.780 160 K HA 0.000 4.321 4.320 0.001 0.000 0.191 160 K CA 0.000 56.164 56.287 -0.206 0.000 0.838 160 K CB 0.000 32.412 32.500 -0.147 0.000 1.064 160 K HN 0.000 nan 8.250 nan 0.000 0.543