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 1r2d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSQSNRELVV DFLSYKLSQK GYSWSQFXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XPMAAVKQAL REAGDEFELR DATA SEQUENCE YRRAFSDLTS QLHITPGTAY QSFEQVVNEL FRDGVNWGRI VAFFSFGGAL DATA SEQUENCE CVESVDKEMQ VLVSRIAAWM ATYLNDHLEP WIQENGGWDT FVELYG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.357 55.300 0.095 0.000 0.988 1 M CB 0.000 32.669 32.600 0.115 0.000 1.302 2 S N 0.935 116.664 115.700 0.049 0.000 2.377 2 S HA -0.245 4.225 4.470 -0.000 0.000 0.224 2 S C 1.946 176.566 174.600 0.034 0.000 1.042 2 S CA 2.471 60.694 58.200 0.037 0.000 1.086 2 S CB -0.488 62.726 63.200 0.022 0.000 0.995 2 S HN 0.658 nan 8.310 nan 0.000 0.428 3 Q N 0.272 120.085 119.800 0.023 0.000 2.187 3 Q HA -0.043 4.297 4.340 -0.000 0.000 0.199 3 Q C 2.172 178.173 176.000 0.002 0.000 0.957 3 Q CA 1.127 56.938 55.803 0.013 0.000 0.857 3 Q CB -0.074 28.669 28.738 0.007 0.000 0.929 3 Q HN 0.458 nan 8.270 nan 0.000 0.453 4 S N 1.132 116.832 115.700 0.000 0.000 2.351 4 S HA -0.184 4.286 4.470 -0.000 0.000 0.220 4 S C 1.529 176.100 174.600 -0.049 0.000 1.035 4 S CA 1.718 59.898 58.200 -0.034 0.000 1.031 4 S CB -0.605 62.580 63.200 -0.026 0.000 0.928 4 S HN 0.527 nan 8.310 nan 0.000 0.433 5 N N 0.683 119.386 118.700 0.005 0.000 2.149 5 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 5 N C 1.946 177.497 175.510 0.069 0.000 1.019 5 N CA 1.034 54.115 53.050 0.053 0.000 0.857 5 N CB -0.115 38.460 38.487 0.147 0.000 0.997 5 N HN 0.168 nan 8.380 nan 0.000 0.426 6 R N 2.027 122.557 120.500 0.051 0.000 2.083 6 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 6 R C 1.905 178.209 176.300 0.007 0.000 1.137 6 R CA 1.595 57.722 56.100 0.045 0.000 0.951 6 R CB -0.458 29.861 30.300 0.032 0.000 0.851 6 R HN 0.307 nan 8.270 nan 0.000 0.434 7 E N -0.605 119.581 120.200 -0.024 0.000 2.106 7 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 7 E C 1.776 178.328 176.600 -0.079 0.000 0.984 7 E CA 1.113 57.476 56.400 -0.061 0.000 0.806 7 E CB -0.137 29.524 29.700 -0.064 0.000 0.750 7 E HN 0.298 nan 8.360 nan 0.000 0.458 8 L N 0.419 121.594 121.223 -0.081 0.000 2.017 8 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 8 L C 2.258 179.148 176.870 0.034 0.000 1.073 8 L CA 1.321 56.090 54.840 -0.119 0.000 0.745 8 L CB -0.547 41.363 42.059 -0.249 0.000 0.894 8 L HN 0.036 nan 8.230 nan 0.000 0.432 9 V N -1.192 118.823 119.914 0.167 0.000 2.295 9 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 9 V C 2.517 178.665 176.094 0.090 0.000 1.049 9 V CA 1.752 64.219 62.300 0.279 0.000 1.024 9 V CB -0.477 31.474 31.823 0.213 0.000 0.648 9 V HN 0.329 nan 8.190 nan 0.000 0.447 10 V N 0.414 120.267 119.914 -0.102 0.000 2.343 10 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 10 V C 2.262 178.144 176.094 -0.352 0.000 1.051 10 V CA 2.500 64.537 62.300 -0.439 0.000 1.036 10 V CB -0.710 30.830 31.823 -0.472 0.000 0.654 10 V HN 0.716 nan 8.190 nan 0.000 0.451 11 D N -0.593 119.708 120.400 -0.166 0.000 2.084 11 D HA -0.254 4.386 4.640 -0.000 0.000 0.194 11 D C 1.974 178.254 176.300 -0.033 0.000 0.990 11 D CA 1.550 55.477 54.000 -0.121 0.000 0.826 11 D CB -0.211 40.520 40.800 -0.115 0.000 0.971 11 D HN 0.365 nan 8.370 nan 0.000 0.453 12 F N 0.577 120.475 119.950 -0.087 0.000 2.134 12 F HA -0.059 4.468 4.527 0.000 0.000 0.299 12 F C 1.890 177.768 175.800 0.130 0.000 1.097 12 F CA 1.214 59.218 58.000 0.007 0.000 1.264 12 F CB -0.118 38.870 39.000 -0.020 0.000 1.001 12 F HN 0.015 nan 8.300 nan 0.000 0.479 13 L N -0.916 120.455 121.223 0.247 0.000 2.093 13 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 13 L C 2.483 179.462 176.870 0.181 0.000 1.085 13 L CA 1.298 56.275 54.840 0.229 0.000 0.755 13 L CB -0.911 41.333 42.059 0.308 0.000 0.904 13 L HN 0.058 nan 8.230 nan 0.000 0.435 14 S N -1.019 114.727 115.700 0.076 0.000 2.383 14 S HA -0.212 4.258 4.470 -0.000 0.000 0.227 14 S C 1.851 176.476 174.600 0.043 0.000 1.026 14 S CA 1.061 59.351 58.200 0.150 0.000 0.981 14 S CB -0.383 62.795 63.200 -0.037 0.000 0.818 14 S HN 0.398 nan 8.310 nan 0.000 0.472 15 Y N 2.705 122.896 120.300 -0.182 0.000 2.114 15 Y HA -0.190 4.360 4.550 -0.000 0.000 0.284 15 Y C 2.324 178.114 175.900 -0.183 0.000 1.143 15 Y CA 1.966 59.925 58.100 -0.235 0.000 1.135 15 Y CB -0.405 37.868 38.460 -0.311 0.000 0.980 15 Y HN 0.002 nan 8.280 nan 0.000 0.499 16 K N 0.552 120.834 120.400 -0.197 0.000 2.026 16 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 16 K C 2.054 178.635 176.600 -0.032 0.000 1.048 16 K CA 1.951 58.118 56.287 -0.199 0.000 0.929 16 K CB -0.794 31.631 32.500 -0.126 0.000 0.713 16 K HN 0.488 nan 8.250 nan 0.000 0.439 17 L N 0.087 121.370 121.223 0.101 0.000 2.017 17 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 17 L C 2.546 179.589 176.870 0.289 0.000 1.073 17 L CA 1.684 56.679 54.840 0.259 0.000 0.745 17 L CB -0.761 41.493 42.059 0.325 0.000 0.894 17 L HN 0.294 nan 8.230 nan 0.000 0.432 18 S N -0.518 115.310 115.700 0.214 0.000 2.353 18 S HA -0.327 4.143 4.470 -0.000 0.000 0.222 18 S C 2.051 176.653 174.600 0.003 0.000 1.035 18 S CA 1.923 60.224 58.200 0.169 0.000 1.025 18 S CB -0.299 62.794 63.200 -0.178 0.000 0.902 18 S HN 0.470 nan 8.310 nan 0.000 0.440 19 Q N 0.008 119.697 119.800 -0.184 0.000 2.112 19 Q HA -0.178 4.162 4.340 -0.000 0.000 0.206 19 Q C 1.403 177.347 176.000 -0.094 0.000 0.987 19 Q CA 1.726 57.389 55.803 -0.234 0.000 0.858 19 Q CB -0.085 28.376 28.738 -0.461 0.000 0.905 19 Q HN 0.389 nan 8.270 nan 0.000 0.420 20 K N -1.221 119.175 120.400 -0.008 0.000 2.458 20 K HA 0.119 4.438 4.320 -0.000 0.000 0.194 20 K C 0.533 177.044 176.600 -0.148 0.000 1.024 20 K CA 0.673 56.975 56.287 0.025 0.000 1.108 20 K CB 0.456 33.102 32.500 0.244 0.000 0.846 20 K HN 0.465 nan 8.250 nan 0.000 0.518 21 G N -0.382 108.355 108.800 -0.105 0.000 2.141 21 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.242 21 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.242 21 G C -0.382 174.357 174.900 -0.269 0.000 0.982 21 G CA -0.119 44.860 45.100 -0.201 0.000 0.662 21 G HN 0.218 nan 8.290 nan 0.000 0.527 22 Y N 0.463 120.801 120.300 0.063 0.000 2.519 22 Y HA 0.739 5.289 4.550 0.000 0.000 0.324 22 Y C 0.980 176.911 175.900 0.051 0.000 1.214 22 Y CA -0.301 57.821 58.100 0.037 0.000 1.260 22 Y CB 1.402 39.885 38.460 0.037 0.000 1.311 22 Y HN 0.163 nan 8.280 nan 0.000 0.505 23 S N 0.588 116.353 115.700 0.108 0.000 2.601 23 S HA 0.173 4.642 4.470 -0.000 0.000 0.271 23 S C -0.317 174.268 174.600 -0.026 0.000 1.305 23 S CA -0.629 57.450 58.200 -0.202 0.000 1.022 23 S CB 0.168 63.197 63.200 -0.285 0.000 0.940 23 S HN 0.714 nan 8.310 nan 0.000 0.525 24 W N 2.277 123.632 121.300 0.092 0.000 2.818 24 W HA 0.502 5.162 4.660 -0.000 0.000 0.403 24 W C 0.864 177.471 176.519 0.146 0.000 0.991 24 W CA -0.524 56.926 57.345 0.174 0.000 1.925 24 W CB -0.828 28.776 29.460 0.241 0.000 1.166 24 W HN 0.494 nan 8.180 nan 0.000 0.605 25 S N 1.175 116.674 115.700 -0.335 0.000 2.515 25 S HA -0.182 4.287 4.470 -0.000 0.000 0.231 25 S C 1.464 175.980 174.600 -0.139 0.000 0.987 25 S CA 1.215 59.282 58.200 -0.220 0.000 0.936 25 S CB -0.097 62.925 63.200 -0.296 0.000 0.766 25 S HN 0.349 nan 8.310 nan 0.000 0.528 26 Q N 0.129 119.772 119.800 -0.260 0.000 2.515 26 Q HA 0.171 4.511 4.340 -0.000 0.000 0.212 26 Q C -0.166 175.585 176.000 -0.415 0.000 0.970 26 Q CA 0.561 56.143 55.803 -0.369 0.000 0.941 26 Q CB -0.194 28.241 28.738 -0.504 0.000 0.998 26 Q HN 0.429 nan 8.270 nan 0.000 0.518 83 M N 1.606 121.189 119.600 -0.028 0.000 2.147 83 M HA -0.272 4.208 4.480 -0.000 0.000 0.253 83 M C 1.840 178.097 176.300 -0.073 0.000 1.075 83 M CA 2.799 58.057 55.300 -0.070 0.000 1.085 83 M CB -0.745 31.812 32.600 -0.072 0.000 1.305 83 M HN 0.381 nan 8.290 nan 0.000 0.409 84 A N -0.825 121.963 122.820 -0.053 0.000 1.940 84 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 84 A C 2.352 179.907 177.584 -0.049 0.000 1.176 84 A CA 2.478 54.482 52.037 -0.055 0.000 0.631 84 A CB -1.430 17.545 19.000 -0.041 0.000 0.814 84 A HN 0.732 nan 8.150 nan 0.000 0.446 85 A N -0.779 122.025 122.820 -0.027 0.000 1.968 85 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 85 A C 2.201 179.791 177.584 0.010 0.000 1.169 85 A CA 1.549 53.581 52.037 -0.009 0.000 0.638 85 A CB -0.721 18.284 19.000 0.007 0.000 0.812 85 A HN 0.362 nan 8.150 nan 0.000 0.446 86 V N 0.309 120.228 119.914 0.008 0.000 2.307 86 V HA -0.274 3.846 4.120 -0.000 0.000 0.245 86 V C 2.417 178.494 176.094 -0.029 0.000 1.045 86 V CA 2.314 64.638 62.300 0.039 0.000 1.024 86 V CB -0.730 31.028 31.823 -0.107 0.000 0.651 86 V HN 0.535 nan 8.190 nan 0.000 0.449 87 K N -0.184 120.146 120.400 -0.117 0.000 2.032 87 K HA -0.297 4.023 4.320 -0.000 0.000 0.209 87 K C 2.313 178.835 176.600 -0.131 0.000 1.048 87 K CA 1.999 58.196 56.287 -0.150 0.000 0.927 87 K CB -0.270 32.138 32.500 -0.152 0.000 0.712 87 K HN 0.327 nan 8.250 nan 0.000 0.441 88 Q N 0.853 120.592 119.800 -0.103 0.000 2.084 88 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 88 Q C 1.895 177.857 176.000 -0.063 0.000 0.978 88 Q CA 1.981 57.717 55.803 -0.111 0.000 0.844 88 Q CB -0.352 28.342 28.738 -0.074 0.000 0.898 88 Q HN 0.316 nan 8.270 nan 0.000 0.426 89 A N 0.069 122.888 122.820 -0.001 0.000 1.902 89 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 89 A C 2.016 179.662 177.584 0.103 0.000 1.181 89 A CA 1.577 53.621 52.037 0.012 0.000 0.623 89 A CB -0.859 18.115 19.000 -0.043 0.000 0.818 89 A HN 0.468 nan 8.150 nan 0.000 0.443 90 L N -0.239 121.116 121.223 0.221 0.000 2.093 90 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 90 L C 2.430 179.404 176.870 0.174 0.000 1.085 90 L CA 1.749 56.706 54.840 0.195 0.000 0.755 90 L CB -0.564 41.408 42.059 -0.144 0.000 0.904 90 L HN 0.339 nan 8.230 nan 0.000 0.435 91 R N -0.312 120.175 120.500 -0.022 0.000 2.083 91 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 91 R C 2.139 178.434 176.300 -0.009 0.000 1.137 91 R CA 1.972 57.898 56.100 -0.292 0.000 0.951 91 R CB -0.452 29.244 30.300 -1.007 0.000 0.851 91 R HN 0.520 nan 8.270 nan 0.000 0.434 92 E N 0.420 120.631 120.200 0.019 0.000 2.072 92 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 92 E C 2.091 178.826 176.600 0.224 0.000 0.985 92 E CA 1.039 57.512 56.400 0.122 0.000 0.801 92 E CB -0.127 29.621 29.700 0.080 0.000 0.750 92 E HN 0.363 nan 8.360 nan 0.000 0.452 93 A N 1.354 124.317 122.820 0.238 0.000 1.883 93 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 93 A C 2.463 180.289 177.584 0.402 0.000 1.186 93 A CA 1.891 54.117 52.037 0.315 0.000 0.624 93 A CB -1.315 17.755 19.000 0.116 0.000 0.822 93 A HN 0.373 nan 8.150 nan 0.000 0.444 94 G N -0.357 108.721 108.800 0.463 0.000 2.418 94 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 94 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 94 G C 1.156 176.385 174.900 0.548 0.000 1.158 94 G CA 1.230 46.707 45.100 0.629 0.000 0.771 94 G HN 0.467 nan 8.290 nan 0.000 0.545 95 D N 0.328 120.982 120.400 0.422 0.000 2.117 95 D HA -0.083 4.557 4.640 -0.000 0.000 0.197 95 D C 2.325 178.796 176.300 0.285 0.000 0.987 95 D CA 1.306 55.500 54.000 0.322 0.000 0.829 95 D CB -0.187 40.774 40.800 0.269 0.000 0.961 95 D HN 0.357 nan 8.370 nan 0.000 0.460 96 E N 0.181 120.561 120.200 0.299 0.000 2.051 96 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 96 E C 1.910 178.688 176.600 0.296 0.000 0.991 96 E CA 0.688 57.245 56.400 0.261 0.000 0.799 96 E CB -0.552 29.312 29.700 0.272 0.000 0.748 96 E HN 0.250 nan 8.360 nan 0.000 0.449 97 F N 1.480 121.590 119.950 0.266 0.000 2.095 97 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 97 F C 1.906 177.871 175.800 0.274 0.000 1.104 97 F CA 2.073 60.240 58.000 0.278 0.000 1.232 97 F CB -0.244 38.955 39.000 0.332 0.000 0.987 97 F HN 0.068 nan 8.300 nan 0.000 0.475 98 E N -0.112 120.248 120.200 0.266 0.000 2.338 98 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 98 E C 1.992 178.600 176.600 0.014 0.000 1.007 98 E CA 0.712 57.185 56.400 0.121 0.000 0.849 98 E CB -0.247 29.623 29.700 0.283 0.000 0.774 98 E HN 0.342 nan 8.360 nan 0.000 0.506 99 L N 0.929 122.185 121.223 0.055 0.000 2.093 99 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 99 L C 1.938 178.797 176.870 -0.020 0.000 1.085 99 L CA 1.724 56.583 54.840 0.032 0.000 0.755 99 L CB -0.067 42.034 42.059 0.070 0.000 0.904 99 L HN -0.070 nan 8.230 nan 0.000 0.435 100 R N -2.179 118.293 120.500 -0.048 0.000 2.052 100 R HA -0.048 4.292 4.340 -0.000 0.000 0.224 100 R C 0.059 176.297 176.300 -0.104 0.000 1.149 100 R CA 0.622 56.684 56.100 -0.063 0.000 0.962 100 R CB -0.353 29.919 30.300 -0.046 0.000 0.856 100 R HN 0.223 nan 8.270 nan 0.000 0.433 101 Y N 2.813 122.870 120.300 -0.405 0.000 2.425 101 Y HA 0.147 4.697 4.550 -0.000 0.000 0.347 101 Y C 0.347 176.059 175.900 -0.314 0.000 0.976 101 Y CA -1.048 56.791 58.100 -0.436 0.000 1.190 101 Y CB 0.445 38.445 38.460 -0.767 0.000 1.136 101 Y HN -0.008 nan 8.280 nan 0.000 0.517 102 R N 4.004 124.149 120.500 -0.592 0.000 2.509 102 R HA 0.277 4.617 4.340 -0.000 0.000 0.300 102 R C 1.285 177.236 176.300 -0.582 0.000 0.985 102 R CA -0.232 55.584 56.100 -0.473 0.000 1.092 102 R CB 0.127 30.293 30.300 -0.223 0.000 1.237 102 R HN 0.559 nan 8.270 nan 0.000 0.546 103 R N 1.537 121.388 120.500 -1.082 0.000 2.189 103 R HA 0.037 4.377 4.340 -0.000 0.000 0.218 103 R C 0.476 176.525 176.300 -0.418 0.000 1.074 103 R CA 1.071 56.767 56.100 -0.673 0.000 0.991 103 R CB -0.058 29.912 30.300 -0.550 0.000 0.883 103 R HN 0.371 nan 8.270 nan 0.000 0.457 104 A N -0.433 122.081 122.820 -0.511 0.000 2.872 104 A HA -0.202 4.118 4.320 -0.000 0.000 0.273 104 A C 0.265 178.127 177.584 0.464 0.000 1.442 104 A CA 0.856 52.950 52.037 0.097 0.000 0.801 104 A CB -2.571 16.493 19.000 0.107 0.000 1.031 104 A HN 0.634 nan 8.150 nan 0.000 0.582 105 F N -2.119 118.104 119.950 0.455 0.000 3.090 105 F HA -0.291 4.236 4.527 -0.000 0.000 0.282 105 F C 1.540 177.523 175.800 0.305 0.000 0.923 105 F CA 0.948 59.223 58.000 0.459 0.000 0.977 105 F CB -2.598 36.768 39.000 0.610 0.000 0.954 105 F HN 0.348 nan 8.300 nan 0.000 0.695 106 S N -0.432 115.450 115.700 0.304 0.000 2.374 106 S HA -0.309 4.161 4.470 -0.000 0.000 0.227 106 S C 1.870 176.596 174.600 0.209 0.000 1.037 106 S CA 1.738 60.065 58.200 0.211 0.000 1.024 106 S CB -0.255 63.016 63.200 0.118 0.000 0.861 106 S HN 0.753 nan 8.310 nan 0.000 0.456 107 D N 1.133 121.652 120.400 0.197 0.000 2.097 107 D HA -0.060 4.580 4.640 -0.000 0.000 0.195 107 D C 1.878 178.286 176.300 0.180 0.000 0.989 107 D CA 1.035 55.128 54.000 0.155 0.000 0.827 107 D CB -0.273 40.597 40.800 0.117 0.000 0.966 107 D HN 0.302 nan 8.370 nan 0.000 0.456 108 L N 0.126 121.492 121.223 0.239 0.000 2.046 108 L HA -0.128 4.211 4.340 -0.000 0.000 0.208 108 L C 2.737 179.805 176.870 0.331 0.000 1.077 108 L CA 1.710 56.677 54.840 0.211 0.000 0.747 108 L CB -1.124 40.995 42.059 0.101 0.000 0.896 108 L HN 0.311 nan 8.230 nan 0.000 0.432 109 T N -4.299 110.513 114.554 0.430 0.000 2.788 109 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 109 T C 2.006 176.852 174.700 0.244 0.000 1.044 109 T CA 1.453 63.750 62.100 0.329 0.000 1.139 109 T CB -0.339 68.679 68.868 0.250 0.000 0.867 109 T HN 0.157 nan 8.240 nan 0.000 0.454 110 S N 1.644 117.477 115.700 0.221 0.000 2.368 110 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 110 S C 2.268 177.020 174.600 0.254 0.000 1.030 110 S CA 1.099 59.419 58.200 0.199 0.000 0.999 110 S CB -0.437 62.848 63.200 0.141 0.000 0.844 110 S HN 0.608 nan 8.310 nan 0.000 0.459 111 Q N -0.156 119.766 119.800 0.204 0.000 2.226 111 Q HA -0.076 4.263 4.340 -0.000 0.000 0.204 111 Q C 2.007 178.122 176.000 0.191 0.000 0.975 111 Q CA 0.971 56.883 55.803 0.183 0.000 0.866 111 Q CB -0.146 28.650 28.738 0.096 0.000 0.915 111 Q HN 0.357 nan 8.270 nan 0.000 0.440 112 L N 0.012 121.325 121.223 0.150 0.000 2.316 112 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 112 L C 0.070 176.744 176.870 -0.327 0.000 1.070 112 L CA 0.771 55.591 54.840 -0.034 0.000 0.820 112 L CB -0.103 42.032 42.059 0.126 0.000 0.992 112 L HN 0.361 nan 8.230 nan 0.000 0.466 113 H N -0.016 119.125 119.070 0.119 0.000 2.252 113 H HA -0.261 4.295 4.556 -0.000 0.000 0.309 113 H C 0.168 175.558 175.328 0.104 0.000 0.889 113 H CA 0.621 56.726 56.048 0.095 0.000 1.021 113 H CB -2.430 27.376 29.762 0.073 0.000 1.597 113 H HN 0.462 nan 8.280 nan 0.000 0.317 114 I N 2.808 123.424 120.570 0.077 0.000 2.556 114 I HA 0.162 4.332 4.170 -0.000 0.000 0.284 114 I C 0.707 176.871 176.117 0.078 0.000 1.114 114 I CA 0.834 62.182 61.300 0.080 0.000 1.418 114 I CB 0.637 38.702 38.000 0.108 0.000 1.394 114 I HN 0.788 nan 8.210 nan 0.000 0.552 115 T N 3.185 117.789 114.554 0.084 0.000 2.883 115 T HA 0.469 4.818 4.350 -0.000 0.000 0.296 115 T C -2.235 172.499 174.700 0.057 0.000 1.117 115 T CA -1.516 60.623 62.100 0.065 0.000 1.006 115 T CB 1.607 70.527 68.868 0.086 0.000 1.191 115 T HN 0.268 nan 8.240 nan 0.000 0.508 116 P HA 0.082 nan 4.420 nan 0.000 0.226 116 P C 1.423 178.758 177.300 0.058 0.000 1.146 116 P CA 0.931 64.038 63.100 0.012 0.000 0.773 116 P CB -0.246 31.450 31.700 -0.006 0.000 0.772 117 G N -1.844 107.004 108.800 0.080 0.000 2.838 117 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.210 117 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.210 117 G C 0.422 175.405 174.900 0.138 0.000 1.153 117 G CA 0.106 45.264 45.100 0.097 0.000 0.778 117 G HN 0.176 nan 8.290 nan 0.000 0.539 118 T N 1.733 116.394 114.554 0.178 0.000 2.928 118 T HA 0.463 4.813 4.350 -0.000 0.000 0.305 118 T C 0.467 175.368 174.700 0.334 0.000 1.035 118 T CA 0.296 62.530 62.100 0.223 0.000 1.145 118 T CB 1.398 70.434 68.868 0.280 0.000 0.963 118 T HN 0.329 nan 8.240 nan 0.000 0.545 119 A N 2.425 125.329 122.820 0.140 0.000 2.294 119 A HA 0.524 4.844 4.320 -0.000 0.000 0.330 119 A C 0.841 178.232 177.584 -0.321 0.000 1.133 119 A CA -0.820 51.266 52.037 0.080 0.000 0.836 119 A CB 0.277 19.312 19.000 0.058 0.000 1.190 119 A HN 0.920 nan 8.150 nan 0.000 0.492 120 Y N 0.886 120.843 120.300 -0.571 0.000 2.102 120 Y HA -0.336 4.214 4.550 -0.000 0.000 0.280 120 Y C 2.544 178.200 175.900 -0.407 0.000 1.178 120 Y CA 2.951 60.466 58.100 -0.976 0.000 1.146 120 Y CB -0.109 38.007 38.460 -0.574 0.000 0.968 120 Y HN 0.736 nan 8.280 nan 0.000 0.504 121 Q N -0.386 119.231 119.800 -0.305 0.000 2.173 121 Q HA -0.194 4.146 4.340 -0.000 0.000 0.208 121 Q C 2.263 178.095 176.000 -0.279 0.000 0.989 121 Q CA 1.990 57.638 55.803 -0.259 0.000 0.872 121 Q CB -1.246 27.448 28.738 -0.072 0.000 0.909 121 Q HN 0.495 nan 8.270 nan 0.000 0.420 122 S N 0.926 116.481 115.700 -0.241 0.000 2.368 122 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 122 S C 1.538 176.020 174.600 -0.196 0.000 1.029 122 S CA 1.005 59.100 58.200 -0.174 0.000 0.988 122 S CB -0.469 62.659 63.200 -0.119 0.000 0.838 122 S HN 0.434 nan 8.310 nan 0.000 0.462 123 F N 2.586 122.252 119.950 -0.474 0.000 2.069 123 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 123 F C 2.401 178.002 175.800 -0.331 0.000 1.113 123 F CA 1.976 59.751 58.000 -0.375 0.000 1.214 123 F CB -0.545 38.082 39.000 -0.622 0.000 0.978 123 F HN 0.219 nan 8.300 nan 0.000 0.474 124 E N -0.301 119.581 120.200 -0.530 0.000 2.085 124 E HA -0.341 4.009 4.350 -0.000 0.000 0.194 124 E C 2.209 178.670 176.600 -0.232 0.000 0.994 124 E CA 1.571 57.757 56.400 -0.357 0.000 0.801 124 E CB -0.266 29.176 29.700 -0.431 0.000 0.743 124 E HN 0.471 nan 8.360 nan 0.000 0.453 125 Q N 0.034 119.694 119.800 -0.233 0.000 2.084 125 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 125 Q C 2.080 177.966 176.000 -0.190 0.000 0.978 125 Q CA 1.477 57.181 55.803 -0.166 0.000 0.844 125 Q CB -0.013 28.649 28.738 -0.127 0.000 0.898 125 Q HN 0.220 nan 8.270 nan 0.000 0.426 126 V N -0.978 118.791 119.914 -0.242 0.000 2.379 126 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 126 V C 2.120 177.962 176.094 -0.420 0.000 1.044 126 V CA 1.354 63.497 62.300 -0.261 0.000 1.036 126 V CB -0.473 31.242 31.823 -0.179 0.000 0.664 126 V HN 0.170 nan 8.190 nan 0.000 0.453 127 V N 0.700 120.266 119.914 -0.580 0.000 2.490 127 V HA -0.290 3.830 4.120 -0.000 0.000 0.250 127 V C 2.090 177.997 176.094 -0.312 0.000 1.061 127 V CA 2.224 64.118 62.300 -0.677 0.000 1.064 127 V CB -1.153 30.024 31.823 -1.076 0.000 0.670 127 V HN 0.640 nan 8.190 nan 0.000 0.461 128 N N -0.098 118.512 118.700 -0.151 0.000 2.258 128 N HA -0.204 4.536 4.740 -0.000 0.000 0.187 128 N C 1.726 177.191 175.510 -0.074 0.000 1.012 128 N CA 1.068 54.115 53.050 -0.005 0.000 0.870 128 N CB -0.081 38.358 38.487 -0.081 0.000 0.977 128 N HN 0.538 nan 8.380 nan 0.000 0.434 129 E N 0.993 121.082 120.200 -0.185 0.000 2.160 129 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 129 E C 1.959 178.399 176.600 -0.266 0.000 0.991 129 E CA 0.699 56.981 56.400 -0.197 0.000 0.810 129 E CB -0.202 29.375 29.700 -0.206 0.000 0.742 129 E HN 0.524 nan 8.360 nan 0.000 0.466 130 L N -0.567 120.399 121.223 -0.429 0.000 2.275 130 L HA -0.074 4.266 4.340 -0.000 0.000 0.215 130 L C 1.081 177.440 176.870 -0.852 0.000 1.119 130 L CA 0.640 55.068 54.840 -0.687 0.000 0.790 130 L CB -0.140 41.307 42.059 -1.020 0.000 0.919 130 L HN 0.012 nan 8.230 nan 0.000 0.443 131 F N -0.718 119.120 119.950 -0.187 0.000 2.855 131 F HA 0.191 4.718 4.527 -0.000 0.000 0.317 131 F C 1.819 177.519 175.800 -0.167 0.000 1.169 131 F CA -0.593 57.293 58.000 -0.191 0.000 1.299 131 F CB -0.236 38.641 39.000 -0.205 0.000 0.962 131 F HN -0.038 nan 8.300 nan 0.000 0.506 132 R N -0.782 119.683 120.500 -0.058 0.000 2.193 132 R HA -0.056 4.284 4.340 -0.000 0.000 0.229 132 R C 0.009 176.280 176.300 -0.047 0.000 1.110 132 R CA 1.592 57.659 56.100 -0.054 0.000 0.988 132 R CB -0.287 29.970 30.300 -0.073 0.000 0.871 132 R HN 0.070 nan 8.270 nan 0.000 0.458 133 D N 0.574 120.941 120.400 -0.056 0.000 2.463 133 D HA 0.230 4.870 4.640 -0.000 0.000 0.224 133 D C 0.446 176.714 176.300 -0.054 0.000 1.174 133 D CA 0.851 54.820 54.000 -0.051 0.000 0.829 133 D CB 0.918 41.684 40.800 -0.057 0.000 0.993 133 D HN 0.474 nan 8.370 nan 0.000 0.497 134 G N -0.125 108.653 108.800 -0.038 0.000 2.685 134 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.387 134 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.387 134 G C -0.412 174.427 174.900 -0.102 0.000 1.324 134 G CA -0.690 44.364 45.100 -0.077 0.000 0.878 134 G HN 0.094 nan 8.290 nan 0.000 0.527 135 V N 1.734 121.420 119.914 -0.379 0.000 2.644 135 V HA 0.747 4.867 4.120 -0.000 0.000 0.295 135 V C 0.422 175.746 176.094 -1.283 0.000 1.053 135 V CA 0.262 62.140 62.300 -0.703 0.000 0.987 135 V CB 1.464 32.630 31.823 -1.094 0.000 1.006 135 V HN 1.565 nan 8.190 nan 0.000 0.472 136 N N 1.070 119.118 118.700 -1.085 0.000 2.927 136 N HA 0.240 4.980 4.740 -0.000 0.000 0.248 136 N C -0.211 174.948 175.510 -0.584 0.000 1.443 136 N CA -1.016 51.401 53.050 -1.056 0.000 0.870 136 N CB 0.553 38.838 38.487 -0.336 0.000 1.444 136 N HN 0.434 nan 8.380 nan 0.000 0.519 137 W N -0.121 121.191 121.300 0.020 0.000 2.338 137 W HA 0.049 4.709 4.660 0.000 0.000 0.304 137 W C 2.253 178.922 176.519 0.250 0.000 1.212 137 W CA 1.181 58.696 57.345 0.284 0.000 1.264 137 W CB -0.391 29.436 29.460 0.613 0.000 1.142 137 W HN 0.800 nan 8.180 nan 0.000 0.512 138 G N 0.210 109.271 108.800 0.435 0.000 2.422 138 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 138 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 138 G C 1.461 176.411 174.900 0.084 0.000 1.146 138 G CA 0.964 46.248 45.100 0.306 0.000 0.769 138 G HN 0.134 nan 8.290 nan 0.000 0.547 139 R N -0.281 120.217 120.500 -0.003 0.000 2.115 139 R HA 0.218 4.558 4.340 -0.000 0.000 0.226 139 R C 2.494 178.799 176.300 0.008 0.000 1.100 139 R CA 0.450 56.454 56.100 -0.159 0.000 0.980 139 R CB -0.285 29.835 30.300 -0.301 0.000 0.875 139 R HN 0.417 nan 8.270 nan 0.000 0.445 140 I N -0.537 120.142 120.570 0.182 0.000 2.252 140 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 140 I C 1.800 178.144 176.117 0.379 0.000 1.102 140 I CA 0.932 62.424 61.300 0.320 0.000 1.385 140 I CB -0.089 38.071 38.000 0.267 0.000 1.064 140 I HN -0.028 nan 8.210 nan 0.000 0.414 141 V N 1.007 121.055 119.914 0.223 0.000 2.343 141 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 141 V C 2.713 178.732 176.094 -0.125 0.000 1.051 141 V CA 1.980 64.342 62.300 0.104 0.000 1.036 141 V CB -1.002 30.870 31.823 0.081 0.000 0.654 141 V HN 0.493 nan 8.190 nan 0.000 0.451 142 A N -0.183 122.415 122.820 -0.370 0.000 1.940 142 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 142 A C 2.112 179.611 177.584 -0.142 0.000 1.176 142 A CA 2.130 53.873 52.037 -0.490 0.000 0.631 142 A CB -0.745 18.034 19.000 -0.367 0.000 0.814 142 A HN 0.598 nan 8.150 nan 0.000 0.446 143 F N -0.354 119.468 119.950 -0.214 0.000 2.102 143 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 143 F C 1.834 177.529 175.800 -0.176 0.000 1.105 143 F CA 1.733 59.616 58.000 -0.196 0.000 1.239 143 F CB -0.472 38.492 39.000 -0.060 0.000 0.991 143 F HN 0.183 nan 8.300 nan 0.000 0.474 144 F N 0.313 120.052 119.950 -0.352 0.000 2.102 144 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 144 F C 3.089 178.660 175.800 -0.382 0.000 1.105 144 F CA 1.829 59.420 58.000 -0.682 0.000 1.239 144 F CB -1.316 37.038 39.000 -1.077 0.000 0.991 144 F HN 0.115 nan 8.300 nan 0.000 0.474 145 S N -0.262 115.484 115.700 0.077 0.000 2.370 145 S HA -0.263 4.207 4.470 -0.000 0.000 0.226 145 S C 2.112 176.890 174.600 0.298 0.000 1.033 145 S CA 1.315 59.794 58.200 0.464 0.000 1.011 145 S CB -0.766 62.854 63.200 0.700 0.000 0.852 145 S HN 0.338 nan 8.310 nan 0.000 0.457 146 F N 2.287 122.021 119.950 -0.359 0.000 2.095 146 F HA 0.054 4.581 4.527 -0.000 0.000 0.298 146 F C 2.252 177.899 175.800 -0.255 0.000 1.104 146 F CA 1.654 59.188 58.000 -0.777 0.000 1.232 146 F CB -1.151 37.139 39.000 -1.183 0.000 0.987 146 F HN 0.255 nan 8.300 nan 0.000 0.475 147 G N -0.431 108.167 108.800 -0.337 0.000 2.418 147 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.217 147 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.217 147 G C 1.945 176.792 174.900 -0.088 0.000 1.158 147 G CA 0.707 45.642 45.100 -0.274 0.000 0.771 147 G HN 0.659 nan 8.290 nan 0.000 0.545 148 G N 1.136 110.011 108.800 0.125 0.000 2.418 148 G HA2 0.021 3.981 3.960 -0.000 0.000 0.217 148 G HA3 0.021 3.981 3.960 -0.000 0.000 0.217 148 G C 2.066 177.014 174.900 0.080 0.000 1.158 148 G CA 1.562 46.786 45.100 0.206 0.000 0.771 148 G HN 0.648 nan 8.290 nan 0.000 0.545 149 A N 0.500 123.368 122.820 0.079 0.000 1.902 149 A HA 0.084 4.404 4.320 -0.000 0.000 0.217 149 A C 2.435 179.974 177.584 -0.075 0.000 1.181 149 A CA 1.249 53.326 52.037 0.067 0.000 0.623 149 A CB -0.394 18.743 19.000 0.229 0.000 0.818 149 A HN 0.358 nan 8.150 nan 0.000 0.443 150 L N -0.912 120.167 121.223 -0.240 0.000 2.083 150 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 150 L C 2.714 179.491 176.870 -0.154 0.000 1.083 150 L CA 1.287 55.983 54.840 -0.241 0.000 0.752 150 L CB -0.656 41.191 42.059 -0.354 0.000 0.899 150 L HN 0.511 nan 8.230 nan 0.000 0.433 151 C N -1.109 118.112 119.300 -0.132 0.000 2.446 151 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 151 C C 2.821 177.686 174.990 -0.209 0.000 1.275 151 C CA 0.296 59.233 59.018 -0.134 0.000 1.727 151 C CB -0.438 27.271 27.740 -0.052 0.000 2.010 151 C HN 0.324 nan 8.230 nan 0.000 0.486 152 V N 0.715 120.500 119.914 -0.215 0.000 2.332 152 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 152 V C 2.453 178.366 176.094 -0.303 0.000 1.055 152 V CA 2.335 64.398 62.300 -0.395 0.000 1.038 152 V CB -0.723 30.975 31.823 -0.207 0.000 0.651 152 V HN 0.617 nan 8.190 nan 0.000 0.450 153 E N -0.063 120.050 120.200 -0.146 0.000 2.077 153 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 153 E C 2.353 178.896 176.600 -0.095 0.000 0.989 153 E CA 1.585 57.937 56.400 -0.080 0.000 0.800 153 E CB -0.096 29.586 29.700 -0.030 0.000 0.746 153 E HN 0.595 nan 8.360 nan 0.000 0.452 154 S N -0.206 115.420 115.700 -0.123 0.000 2.368 154 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 154 S C 2.001 176.521 174.600 -0.133 0.000 1.030 154 S CA 1.128 59.257 58.200 -0.118 0.000 0.999 154 S CB -0.103 63.012 63.200 -0.142 0.000 0.844 154 S HN 0.144 nan 8.310 nan 0.000 0.459 155 V N 2.308 122.101 119.914 -0.202 0.000 2.358 155 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 155 V C 1.948 177.985 176.094 -0.094 0.000 1.047 155 V CA 1.632 63.820 62.300 -0.188 0.000 1.035 155 V CB -0.657 30.962 31.823 -0.340 0.000 0.658 155 V HN 0.361 nan 8.190 nan 0.000 0.452 156 D N 0.178 120.520 120.400 -0.097 0.000 2.263 156 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 156 D C 1.908 178.211 176.300 0.006 0.000 0.971 156 D CA 1.047 55.054 54.000 0.011 0.000 0.867 156 D CB -0.120 40.696 40.800 0.027 0.000 0.929 156 D HN 0.438 nan 8.370 nan 0.000 0.492 157 K N 0.631 121.019 120.400 -0.019 0.000 2.410 157 K HA 0.026 4.346 4.320 -0.000 0.000 0.200 157 K C -0.161 176.429 176.600 -0.017 0.000 1.023 157 K CA -0.082 56.200 56.287 -0.009 0.000 1.149 157 K CB 0.828 33.324 32.500 -0.006 0.000 0.859 157 K HN -0.132 nan 8.250 nan 0.000 0.514 158 E N 0.193 120.378 120.200 -0.025 0.000 2.389 158 E HA -0.205 4.145 4.350 -0.000 0.000 0.243 158 E C -0.319 176.254 176.600 -0.045 0.000 1.154 158 E CA 0.955 57.337 56.400 -0.031 0.000 0.723 158 E CB -1.487 28.203 29.700 -0.018 0.000 1.261 158 E HN 0.434 nan 8.360 nan 0.000 0.390 159 M N 0.141 119.703 119.600 -0.063 0.000 3.004 159 M HA 0.049 4.529 4.480 -0.000 0.000 0.365 159 M C 1.519 177.751 176.300 -0.114 0.000 1.317 159 M CA -0.310 54.945 55.300 -0.076 0.000 0.821 159 M CB 0.740 33.302 32.600 -0.063 0.000 1.387 159 M HN -0.073 nan 8.290 nan 0.000 0.501 160 Q N -0.062 119.667 119.800 -0.119 0.000 2.368 160 Q HA -0.103 4.237 4.340 -0.000 0.000 0.210 160 Q C 1.744 177.632 176.000 -0.186 0.000 0.982 160 Q CA 1.298 57.006 55.803 -0.159 0.000 0.884 160 Q CB -0.982 27.670 28.738 -0.144 0.000 0.933 160 Q HN 0.520 nan 8.270 nan 0.000 0.460 161 V N 0.952 120.774 119.914 -0.154 0.000 2.594 161 V HA -0.169 3.951 4.120 -0.000 0.000 0.253 161 V C 2.031 178.002 176.094 -0.205 0.000 1.069 161 V CA 1.038 63.242 62.300 -0.161 0.000 1.082 161 V CB -0.318 31.434 31.823 -0.118 0.000 0.680 161 V HN 0.346 nan 8.190 nan 0.000 0.469 162 L N -1.070 120.024 121.223 -0.214 0.000 2.395 162 L HA -0.035 4.305 4.340 -0.000 0.000 0.218 162 L C 2.389 179.064 176.870 -0.325 0.000 1.130 162 L CA 0.516 55.188 54.840 -0.279 0.000 0.826 162 L CB -0.436 41.483 42.059 -0.233 0.000 0.941 162 L HN 0.217 nan 8.230 nan 0.000 0.451 163 V N 0.229 119.961 119.914 -0.302 0.000 2.255 163 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 163 V C 2.693 178.600 176.094 -0.311 0.000 1.051 163 V CA 2.335 64.440 62.300 -0.325 0.000 1.018 163 V CB -0.635 30.923 31.823 -0.442 0.000 0.641 163 V HN 0.666 nan 8.190 nan 0.000 0.445 164 S N 0.165 115.655 115.700 -0.349 0.000 2.423 164 S HA -0.249 4.221 4.470 -0.000 0.000 0.231 164 S C 2.043 176.526 174.600 -0.195 0.000 1.014 164 S CA 1.560 59.655 58.200 -0.174 0.000 0.965 164 S CB -0.498 62.609 63.200 -0.154 0.000 0.785 164 S HN 0.592 nan 8.310 nan 0.000 0.495 165 R N 1.054 121.334 120.500 -0.367 0.000 2.075 165 R HA 0.126 4.466 4.340 -0.000 0.000 0.232 165 R C 2.232 178.004 176.300 -0.880 0.000 1.126 165 R CA 1.488 57.205 56.100 -0.638 0.000 0.963 165 R CB -0.427 29.399 30.300 -0.791 0.000 0.858 165 R HN 0.489 nan 8.270 nan 0.000 0.435 166 I N 0.795 120.963 120.570 -0.669 0.000 2.226 166 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 166 I C 2.532 178.527 176.117 -0.203 0.000 1.100 166 I CA 1.236 62.246 61.300 -0.484 0.000 1.374 166 I CB -0.384 37.447 38.000 -0.281 0.000 1.057 166 I HN 0.305 nan 8.210 nan 0.000 0.413 167 A N 0.794 123.580 122.820 -0.058 0.000 1.908 167 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 167 A C 2.544 180.168 177.584 0.066 0.000 1.181 167 A CA 1.977 54.070 52.037 0.094 0.000 0.627 167 A CB -0.814 18.362 19.000 0.293 0.000 0.818 167 A HN 0.438 nan 8.150 nan 0.000 0.445 168 A N -1.377 121.439 122.820 -0.007 0.000 1.898 168 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 168 A C 1.965 179.655 177.584 0.177 0.000 1.181 168 A CA 1.434 53.498 52.037 0.044 0.000 0.620 168 A CB -0.789 18.199 19.000 -0.021 0.000 0.819 168 A HN 0.711 nan 8.150 nan 0.000 0.442 169 W N -0.197 121.057 121.300 -0.077 0.000 2.358 169 W HA -0.103 4.557 4.660 -0.000 0.000 0.303 169 W C 2.439 179.089 176.519 0.218 0.000 1.208 169 W CA 1.055 58.380 57.345 -0.032 0.000 1.274 169 W CB -1.159 27.991 29.460 -0.517 0.000 1.138 169 W HN 0.300 nan 8.180 nan 0.000 0.515 170 M N -0.168 119.651 119.600 0.365 0.000 2.117 170 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 170 M C 2.344 178.959 176.300 0.524 0.000 1.065 170 M CA 2.098 57.725 55.300 0.545 0.000 1.114 170 M CB -0.827 31.884 32.600 0.186 0.000 1.361 170 M HN -0.058 nan 8.290 nan 0.000 0.408 171 A N -0.219 122.789 122.820 0.313 0.000 1.902 171 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 171 A C 2.182 179.890 177.584 0.206 0.000 1.181 171 A CA 2.219 54.396 52.037 0.234 0.000 0.623 171 A CB -1.127 17.962 19.000 0.147 0.000 0.818 171 A HN 0.451 nan 8.150 nan 0.000 0.443 172 T N -1.741 112.929 114.554 0.194 0.000 2.708 172 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 172 T C 1.817 176.608 174.700 0.152 0.000 1.037 172 T CA 1.707 63.850 62.100 0.071 0.000 1.146 172 T CB -0.422 68.353 68.868 -0.155 0.000 0.865 172 T HN 0.544 nan 8.240 nan 0.000 0.435 173 Y N 1.255 121.738 120.300 0.305 0.000 2.181 173 Y HA -0.015 4.535 4.550 -0.000 0.000 0.288 173 Y C 2.153 178.064 175.900 0.017 0.000 1.146 173 Y CA 0.891 59.179 58.100 0.315 0.000 1.164 173 Y CB -0.394 38.405 38.460 0.565 0.000 0.982 173 Y HN 0.113 nan 8.280 nan 0.000 0.515 174 L N -0.036 121.323 121.223 0.227 0.000 1.994 174 L HA -0.301 4.039 4.340 -0.000 0.000 0.208 174 L C 1.970 178.842 176.870 0.004 0.000 1.071 174 L CA 1.837 56.700 54.840 0.037 0.000 0.745 174 L CB -0.517 41.661 42.059 0.198 0.000 0.892 174 L HN 0.296 nan 8.230 nan 0.000 0.431 175 N N -0.121 118.601 118.700 0.037 0.000 2.166 175 N HA -0.212 4.528 4.740 -0.000 0.000 0.186 175 N C 1.422 176.869 175.510 -0.106 0.000 1.019 175 N CA 1.648 54.696 53.050 -0.004 0.000 0.856 175 N CB -0.325 38.168 38.487 0.010 0.000 0.993 175 N HN 0.440 nan 8.380 nan 0.000 0.426 176 D N -0.405 119.870 120.400 -0.208 0.000 2.110 176 D HA -0.043 4.597 4.640 -0.000 0.000 0.202 176 D C 1.463 177.474 176.300 -0.482 0.000 0.975 176 D CA 1.371 55.142 54.000 -0.383 0.000 0.839 176 D CB -0.039 40.436 40.800 -0.541 0.000 0.996 176 D HN 0.370 nan 8.370 nan 0.000 0.464 177 H N -1.274 117.536 119.070 -0.432 0.000 2.553 177 H HA 0.318 4.874 4.556 -0.000 0.000 0.276 177 H C 1.693 176.743 175.328 -0.464 0.000 0.979 177 H CA 0.331 56.061 56.048 -0.530 0.000 1.268 177 H CB 0.770 29.973 29.762 -0.932 0.000 1.450 177 H HN 0.076 nan 8.280 nan 0.000 0.527 178 L N -0.107 120.937 121.223 -0.298 0.000 2.316 178 L HA 0.036 4.376 4.340 -0.000 0.000 0.207 178 L C 2.018 178.819 176.870 -0.115 0.000 1.070 178 L CA 0.267 54.939 54.840 -0.279 0.000 0.820 178 L CB 0.064 41.908 42.059 -0.358 0.000 0.992 178 L HN 0.147 nan 8.230 nan 0.000 0.466 179 E N 0.830 120.992 120.200 -0.064 0.000 2.118 179 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 179 E C -0.365 176.207 176.600 -0.048 0.000 0.992 179 E CA 1.440 57.830 56.400 -0.016 0.000 0.804 179 E CB -1.231 28.487 29.700 0.030 0.000 0.741 179 E HN 0.371 nan 8.360 nan 0.000 0.458 180 P HA -0.173 nan 4.420 nan 0.000 0.215 180 P C 1.240 178.505 177.300 -0.059 0.000 1.157 180 P CA 1.281 64.347 63.100 -0.056 0.000 0.868 180 P CB -0.297 31.370 31.700 -0.055 0.000 0.788 181 W N 0.068 121.235 121.300 -0.221 0.000 2.381 181 W HA -0.097 4.563 4.660 -0.000 0.000 0.301 181 W C 2.038 178.369 176.519 -0.315 0.000 1.205 181 W CA 1.191 58.379 57.345 -0.262 0.000 1.285 181 W CB -0.755 28.512 29.460 -0.321 0.000 1.133 181 W HN -0.220 nan 8.180 nan 0.000 0.521 182 I N 0.562 121.066 120.570 -0.110 0.000 2.127 182 I HA -0.396 3.774 4.170 -0.000 0.000 0.241 182 I C 2.553 178.490 176.117 -0.301 0.000 1.075 182 I CA 1.418 62.537 61.300 -0.301 0.000 1.334 182 I CB -0.775 37.046 38.000 -0.297 0.000 1.040 182 I HN 0.030 nan 8.210 nan 0.000 0.405 183 Q N 0.167 119.849 119.800 -0.197 0.000 2.226 183 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 183 Q C 1.952 177.842 176.000 -0.183 0.000 0.975 183 Q CA 1.301 57.024 55.803 -0.135 0.000 0.866 183 Q CB -0.337 28.357 28.738 -0.072 0.000 0.915 183 Q HN 0.462 nan 8.270 nan 0.000 0.440 184 E N 0.643 120.670 120.200 -0.289 0.000 2.371 184 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 184 E C 0.011 176.369 176.600 -0.403 0.000 1.012 184 E CA 0.553 56.765 56.400 -0.313 0.000 0.860 184 E CB 0.093 29.590 29.700 -0.338 0.000 0.811 184 E HN 0.236 nan 8.360 nan 0.000 0.502 185 N N -0.888 117.478 118.700 -0.556 0.000 2.401 185 N HA 0.338 5.078 4.740 -0.000 0.000 0.264 185 N C 0.118 175.560 175.510 -0.113 0.000 1.238 185 N CA 0.417 53.168 53.050 -0.499 0.000 0.889 185 N CB 1.443 39.245 38.487 -1.143 0.000 1.196 185 N HN 0.196 nan 8.380 nan 0.000 0.511 186 G N -0.862 107.899 108.800 -0.066 0.000 2.238 186 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.217 186 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.217 186 G C 0.565 175.503 174.900 0.064 0.000 0.996 186 G CA -0.081 45.041 45.100 0.037 0.000 0.632 186 G HN 0.814 nan 8.290 nan 0.000 0.503 187 G N -1.383 107.449 108.800 0.053 0.000 2.782 187 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.228 187 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.228 187 G C 0.551 175.501 174.900 0.083 0.000 1.372 187 G CA 0.472 45.592 45.100 0.034 0.000 0.862 187 G HN 1.048 nan 8.290 nan 0.000 0.547 188 W N -0.174 121.250 121.300 0.206 0.000 2.468 188 W HA 0.056 4.716 4.660 -0.000 0.000 0.262 188 W C 2.239 178.842 176.519 0.139 0.000 1.241 188 W CA 0.971 58.429 57.345 0.189 0.000 1.232 188 W CB 0.004 29.541 29.460 0.128 0.000 1.124 188 W HN 0.578 nan 8.180 nan 0.000 0.597 189 D N -0.656 119.902 120.400 0.262 0.000 2.117 189 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 189 D C 2.040 178.386 176.300 0.076 0.000 0.987 189 D CA 1.869 55.960 54.000 0.152 0.000 0.829 189 D CB -0.734 40.129 40.800 0.105 0.000 0.961 189 D HN 0.068 nan 8.370 nan 0.000 0.460 190 T N 0.548 115.129 114.554 0.045 0.000 2.867 190 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 190 T C 1.642 176.181 174.700 -0.269 0.000 1.057 190 T CA 0.400 62.468 62.100 -0.053 0.000 1.136 190 T CB -0.323 68.579 68.868 0.058 0.000 0.874 190 T HN 0.104 nan 8.240 nan 0.000 0.466 191 F N 2.114 121.739 119.950 -0.541 0.000 2.075 191 F HA -0.138 4.389 4.527 -0.000 0.000 0.297 191 F C 2.209 177.918 175.800 -0.152 0.000 1.113 191 F CA 0.926 58.537 58.000 -0.650 0.000 1.218 191 F CB -0.739 38.035 39.000 -0.377 0.000 0.984 191 F HN -0.087 nan 8.300 nan 0.000 0.472 192 V N 0.820 120.710 119.914 -0.040 0.000 2.287 192 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 192 V C 2.434 178.446 176.094 -0.137 0.000 1.053 192 V CA 2.296 64.541 62.300 -0.091 0.000 1.027 192 V CB -0.946 30.908 31.823 0.051 0.000 0.646 192 V HN 0.506 nan 8.190 nan 0.000 0.447 193 E N -0.351 119.787 120.200 -0.103 0.000 2.160 193 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 193 E C 2.082 178.594 176.600 -0.147 0.000 0.991 193 E CA 1.430 57.772 56.400 -0.097 0.000 0.810 193 E CB -0.054 29.607 29.700 -0.064 0.000 0.742 193 E HN 0.472 nan 8.360 nan 0.000 0.466 194 L N -0.767 120.320 121.223 -0.226 0.000 2.249 194 L HA 0.015 4.355 4.340 -0.000 0.000 0.207 194 L C 1.115 177.755 176.870 -0.385 0.000 1.090 194 L CA 1.221 55.885 54.840 -0.293 0.000 0.802 194 L CB 0.100 41.942 42.059 -0.361 0.000 0.947 194 L HN 0.175 nan 8.230 nan 0.000 0.453 195 Y N -1.523 118.482 120.300 -0.492 0.000 2.426 195 Y HA 0.426 4.976 4.550 -0.000 0.000 0.249 195 Y C 1.625 177.340 175.900 -0.308 0.000 1.103 195 Y CA -0.197 57.640 58.100 -0.439 0.000 1.256 195 Y CB -0.463 37.554 38.460 -0.738 0.000 1.208 195 Y HN 0.038 nan 8.280 nan 0.000 0.519 196 G N 0.000 108.720 108.800 -0.134 0.000 5.446 196 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 196 G CA 0.000 45.052 45.100 -0.080 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925