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 1a5h_1_B DATA FIRST_RESID 16 DATA SEQUENCE IKGGLFADIA SHPWQAAIFA KGERFLcGGI LISScWILSA AHcFPPHHLT DATA SEQUENCE VILGRTYRVV PGEEEQKFEV EKYIVHKEFD DDTYDNDIAL LQLKRcAQES DATA SEQUENCE SVVRTVCLPP ADLQLPDWTE cELSGYGKHE ALSPFYSERL KEAHVRLYPS DATA SEQUENCE SRcQHLLNRT VTDNMLcAGD NLHDAcQGDS GGPLVcLNDG RMTLVGIISW DATA SEQUENCE GLXGcQKDVP GVYTKVTNYL DWIRDNMRP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.100 176.117 -0.028 0.000 1.063 16 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 16 I CB 0.000 37.956 38.000 -0.074 0.000 1.214 17 K N 6.374 126.753 120.400 -0.034 0.000 2.276 17 K HA 0.268 nan 4.320 nan 0.000 0.283 17 K C -0.052 176.444 176.600 -0.173 0.000 1.044 17 K CA -1.227 55.023 56.287 -0.061 0.000 0.944 17 K CB 0.836 33.324 32.500 -0.019 0.000 1.012 17 K HN 0.690 8.820 8.250 -0.018 0.109 0.472 18 G N 6.079 114.730 108.800 -0.247 0.000 2.552 18 G HA2 -0.449 nan 3.960 nan 0.000 0.265 18 G HA3 -0.449 nan 3.960 nan 0.000 0.265 18 G C -1.179 173.429 174.900 -0.487 0.000 1.234 18 G CA -0.546 44.309 45.100 -0.409 0.000 0.944 18 G HN 0.242 8.413 8.290 -0.200 0.000 0.568 19 G N 0.147 108.501 108.800 -0.744 0.000 2.562 19 G HA2 -0.313 nan 3.960 nan 0.000 0.250 19 G HA3 -0.313 nan 3.960 nan 0.000 0.250 19 G C -1.437 173.327 174.900 -0.226 0.000 1.269 19 G CA 0.176 45.084 45.100 -0.320 0.000 0.919 19 G HN -0.273 7.195 8.290 -1.370 0.000 0.574 20 L N -6.786 114.346 121.223 -0.152 0.000 2.469 20 L HA 0.537 nan 4.340 nan 0.000 0.256 20 L C -1.517 175.265 176.870 -0.147 0.000 1.006 20 L CA -1.193 53.537 54.840 -0.183 0.000 0.832 20 L CB 2.833 44.882 42.059 -0.017 0.000 1.421 20 L HN 0.408 8.586 8.230 -0.087 0.000 0.410 21 F N 0.140 120.057 119.950 -0.055 0.000 2.538 21 F HA 0.172 nan 4.527 nan 0.000 0.371 21 F C -0.176 175.606 175.800 -0.031 0.000 1.087 21 F CA 0.583 58.544 58.000 -0.065 0.000 1.250 21 F CB 0.054 39.014 39.000 -0.066 0.000 1.110 21 F HN 0.027 8.194 8.300 -0.221 0.000 0.570 22 A N 5.278 128.206 122.820 0.181 0.000 2.423 22 A HA 0.388 nan 4.320 nan 0.000 0.304 22 A C -1.835 175.782 177.584 0.055 0.000 1.104 22 A CA -1.343 50.767 52.037 0.122 0.000 0.757 22 A CB 3.454 22.575 19.000 0.202 0.000 1.313 22 A HN 0.437 8.697 8.150 0.184 0.000 0.423 23 D N -0.068 120.347 120.400 0.025 0.000 2.225 23 D HA 0.219 nan 4.640 nan 0.000 0.249 23 D C 0.869 177.159 176.300 -0.017 0.000 1.052 23 D CA 0.056 54.056 54.000 -0.000 0.000 0.909 23 D CB 1.828 42.624 40.800 -0.007 0.000 1.186 23 D HN 0.290 8.670 8.370 0.018 0.000 0.431 24 I N 4.739 125.312 120.570 0.004 0.000 2.315 24 I HA -0.458 nan 4.170 nan 0.000 0.251 24 I C 0.637 176.683 176.117 -0.118 0.000 1.125 24 I CA 2.566 63.860 61.300 -0.009 0.000 1.392 24 I CB 0.260 38.292 38.000 0.053 0.000 1.065 24 I HN 0.035 8.263 8.210 0.030 0.000 0.424 25 A N -1.634 121.119 122.820 -0.113 0.000 2.076 25 A HA -0.268 nan 4.320 nan 0.000 0.220 25 A C 0.907 178.319 177.584 -0.286 0.000 1.160 25 A CA 2.449 54.387 52.037 -0.164 0.000 0.653 25 A CB -1.007 17.936 19.000 -0.095 0.000 0.801 25 A HN 0.343 8.438 8.150 -0.061 0.019 0.455 26 S N -3.996 111.492 115.700 -0.353 0.000 2.528 26 S HA -0.041 nan 4.470 nan 0.000 0.219 26 S C -0.074 173.921 174.600 -1.008 0.000 0.985 26 S CA 1.570 59.421 58.200 -0.583 0.000 0.914 26 S CB 1.049 63.906 63.200 -0.572 0.000 0.776 26 S HN -0.277 7.714 8.310 -0.264 0.160 0.526 27 H N -1.286 117.505 119.070 -0.465 0.000 2.823 27 H HA 0.504 nan 4.556 nan 0.000 0.222 27 H C -2.313 172.377 175.328 -1.064 0.000 1.414 27 H CA -2.162 53.381 56.048 -0.841 0.000 1.289 27 H CB -0.160 29.452 29.762 -0.251 0.000 1.970 27 H HN -0.142 7.670 8.280 -0.482 0.179 0.517 28 P HA -0.208 nan 4.420 nan 0.000 0.221 28 P C 0.438 177.582 177.300 -0.259 0.000 1.141 28 P CA 2.523 65.303 63.100 -0.532 0.000 0.794 28 P CB -0.233 31.190 31.700 -0.461 0.000 0.764 29 W N -6.340 115.031 121.300 0.119 0.000 3.256 29 W HA 0.205 nan 4.660 nan 0.000 0.269 29 W C -0.892 175.700 176.519 0.121 0.000 1.310 29 W CA -2.331 55.080 57.345 0.110 0.000 1.673 29 W CB -1.437 28.080 29.460 0.094 0.000 1.115 29 W HN -0.451 6.657 8.180 -1.636 0.090 0.686 30 Q N 0.893 120.817 119.800 0.207 0.000 2.332 30 Q HA 0.166 nan 4.340 nan 0.000 0.263 30 Q C -1.507 174.638 176.000 0.243 0.000 0.979 30 Q CA 0.239 56.181 55.803 0.231 0.000 0.885 30 Q CB 0.816 29.643 28.738 0.149 0.000 1.218 30 Q HN -0.173 7.929 8.270 -0.016 0.159 0.405 31 A N 2.429 125.402 122.820 0.255 0.000 2.386 31 A HA 0.679 nan 4.320 nan 0.000 0.311 31 A C -2.396 175.344 177.584 0.259 0.000 1.068 31 A CA -1.861 50.319 52.037 0.239 0.000 0.743 31 A CB 3.463 22.571 19.000 0.181 0.000 1.258 31 A HN 0.550 8.771 8.150 0.242 0.075 0.429 32 A N 2.805 125.769 122.820 0.241 0.000 2.258 32 A HA 0.805 nan 4.320 nan 0.000 0.316 32 A C -1.831 175.719 177.584 -0.057 0.000 1.279 32 A CA -1.831 50.281 52.037 0.124 0.000 0.876 32 A CB 0.918 20.022 19.000 0.174 0.000 1.170 32 A HN 0.569 8.873 8.150 0.255 0.000 0.520 33 I N 4.002 124.339 120.570 -0.388 0.000 2.321 33 I HA 0.587 nan 4.170 nan 0.000 0.291 33 I C -1.529 174.256 176.117 -0.554 0.000 0.998 33 I CA -0.813 60.315 61.300 -0.287 0.000 1.227 33 I CB 0.954 38.843 38.000 -0.185 0.000 1.368 33 I HN 0.524 8.372 8.210 -0.603 0.000 0.466 34 F N 7.458 127.322 119.950 -0.143 0.000 2.470 34 F HA 0.816 nan 4.527 nan 0.000 0.329 34 F C -1.710 174.050 175.800 -0.067 0.000 1.072 34 F CA -1.740 56.201 58.000 -0.098 0.000 0.989 34 F CB 3.410 42.398 39.000 -0.020 0.000 1.193 34 F HN 0.810 9.248 8.300 0.230 0.000 0.481 35 A N 0.054 122.953 122.820 0.131 0.000 2.566 35 A HA 0.964 nan 4.320 nan 0.000 0.292 35 A C -2.845 174.768 177.584 0.049 0.000 1.112 35 A CA -1.300 50.776 52.037 0.064 0.000 0.707 35 A CB 3.590 22.602 19.000 0.020 0.000 1.302 35 A HN 1.065 9.209 8.150 0.165 0.106 0.409 36 K N -0.255 120.134 120.400 -0.018 0.000 2.313 36 K HA 0.427 nan 4.320 nan 0.000 0.235 36 K C 1.061 177.622 176.600 -0.065 0.000 1.035 36 K CA -1.730 54.515 56.287 -0.070 0.000 0.868 36 K CB 1.640 34.038 32.500 -0.170 0.000 1.232 36 K HN -0.263 7.975 8.250 -0.021 0.000 0.459 37 G N -0.611 108.168 108.800 -0.034 0.000 3.227 37 G HA2 -0.367 nan 3.960 nan 0.000 0.235 37 G HA3 -0.367 nan 3.960 nan 0.000 0.235 37 G C -0.345 174.548 174.900 -0.011 0.000 0.739 37 G CA 0.289 45.374 45.100 -0.025 0.000 1.073 37 G HN 0.233 8.497 8.290 -0.043 0.000 0.352 38 E N 1.811 122.010 120.200 -0.001 0.000 2.115 38 E HA 0.178 nan 4.350 nan 0.000 0.282 38 E C -1.058 175.656 176.600 0.190 0.000 0.987 38 E CA -0.406 56.028 56.400 0.057 0.000 0.797 38 E CB 0.760 30.472 29.700 0.020 0.000 1.086 38 E HN 0.039 8.385 8.360 -0.025 0.000 0.397 39 R N 3.460 124.088 120.500 0.214 0.000 2.532 39 R HA 0.301 nan 4.340 nan 0.000 0.272 39 R C -1.120 175.396 176.300 0.360 0.000 1.032 39 R CA -1.238 55.034 56.100 0.287 0.000 1.089 39 R CB 1.727 32.121 30.300 0.157 0.000 1.098 39 R HN 0.701 9.055 8.270 0.140 0.000 0.526 40 F N 2.668 122.709 119.950 0.152 0.000 2.506 40 F HA 0.026 nan 4.527 nan 0.000 0.371 40 F C -0.902 174.829 175.800 -0.115 0.000 1.078 40 F CA 0.402 58.202 58.000 -0.333 0.000 1.195 40 F CB 0.573 39.434 39.000 -0.231 0.000 1.099 40 F HN 0.035 8.628 8.300 0.488 0.000 0.548 41 L N 7.734 128.517 121.223 -0.733 0.000 2.194 41 L HA 0.206 nan 4.340 nan 0.000 0.197 41 L C -1.354 175.170 176.870 -0.578 0.000 1.106 41 L CA 1.028 55.594 54.840 -0.458 0.000 0.785 41 L CB 1.570 43.410 42.059 -0.366 0.000 0.960 41 L HN 0.606 8.099 8.230 -1.052 0.106 0.465 42 c N -5.289 112.784 118.600 -0.877 0.000 3.336 42 c HA 0.375 nan 4.570 nan 0.000 0.339 42 c C -1.555 172.203 174.090 -0.554 0.000 1.468 42 c CA -1.133 54.848 56.329 -0.581 0.000 1.287 42 c CB 4.285 46.527 42.510 -0.446 0.000 1.682 42 c HN -0.684 6.927 8.230 -1.033 0.000 0.451 43 G N -1.006 107.709 108.800 -0.142 0.000 2.488 43 G HA2 0.699 nan 3.960 nan 0.000 0.318 43 G HA3 0.699 nan 3.960 nan 0.000 0.318 43 G C -2.345 172.562 174.900 0.011 0.000 1.188 43 G CA -1.174 43.959 45.100 0.054 0.000 0.944 43 G HN 0.483 8.711 8.290 -0.103 0.000 0.495 44 G N -2.924 105.933 108.800 0.094 0.000 2.695 44 G HA2 0.974 nan 3.960 nan 0.000 0.290 44 G HA3 0.974 nan 3.960 nan 0.000 0.290 44 G C -2.461 172.531 174.900 0.152 0.000 1.410 44 G CA -0.872 44.291 45.100 0.105 0.000 0.844 44 G HN 0.006 8.321 8.290 0.156 0.069 0.478 45 I N -1.134 119.529 120.570 0.154 0.000 2.439 45 I HA 0.343 nan 4.170 nan 0.000 0.285 45 I C -1.518 174.708 176.117 0.181 0.000 1.021 45 I CA -1.115 60.294 61.300 0.182 0.000 1.091 45 I CB 2.909 40.993 38.000 0.140 0.000 1.242 45 I HN 0.879 9.067 8.210 0.139 0.106 0.439 46 L N 8.224 129.578 121.223 0.219 0.000 2.485 46 L HA 0.163 nan 4.340 nan 0.000 0.279 46 L C -1.009 175.965 176.870 0.174 0.000 1.124 46 L CA 0.626 55.579 54.840 0.188 0.000 0.888 46 L CB -0.176 42.001 42.059 0.197 0.000 1.217 46 L HN 0.637 8.923 8.230 0.274 0.109 0.464 47 I N 3.073 123.730 120.570 0.146 0.000 2.810 47 I HA 0.277 nan 4.170 nan 0.000 0.262 47 I C -0.523 175.659 176.117 0.108 0.000 1.131 47 I CA 1.222 62.590 61.300 0.113 0.000 1.453 47 I CB 0.972 39.026 38.000 0.091 0.000 1.161 47 I HN 0.077 8.381 8.210 0.158 0.000 0.444 48 S N -0.042 115.738 115.700 0.134 0.000 2.661 48 S HA 0.286 nan 4.470 nan 0.000 0.285 48 S C 1.296 175.953 174.600 0.096 0.000 1.138 48 S CA -0.976 57.297 58.200 0.122 0.000 0.855 48 S CB 3.000 66.287 63.200 0.146 0.000 1.136 48 S HN -0.386 8.024 8.310 0.167 0.000 0.484 49 S N 2.930 118.664 115.700 0.056 0.000 2.389 49 S HA -0.277 nan 4.470 nan 0.000 0.231 49 S C 0.412 174.923 174.600 -0.148 0.000 1.052 49 S CA 3.333 61.516 58.200 -0.028 0.000 1.053 49 S CB 0.164 63.358 63.200 -0.011 0.000 0.886 49 S HN 0.544 8.895 8.310 0.068 0.000 0.456 50 c N -0.511 118.030 118.600 -0.100 0.000 2.994 50 c HA 0.392 nan 4.570 nan 0.000 0.284 50 c C -1.524 172.311 174.090 -0.425 0.000 1.404 50 c CA -2.247 53.893 56.329 -0.315 0.000 1.775 50 c CB -1.008 41.298 42.510 -0.340 0.000 2.458 50 c HN 0.119 8.364 8.230 0.051 0.016 0.593 51 W N -0.231 121.015 121.300 -0.090 0.000 2.900 51 W HA 0.455 nan 4.660 nan 0.000 0.336 51 W C -2.501 174.004 176.519 -0.024 0.000 1.064 51 W CA -0.976 56.336 57.345 -0.055 0.000 1.237 51 W CB 2.968 32.399 29.460 -0.049 0.000 1.391 51 W HN 0.041 8.181 8.180 0.121 0.113 0.468 52 I N -1.860 118.845 120.570 0.224 0.000 2.608 52 I HA 0.849 nan 4.170 nan 0.000 0.295 52 I C -2.444 173.792 176.117 0.198 0.000 1.049 52 I CA -1.803 59.602 61.300 0.175 0.000 1.063 52 I CB 3.499 41.569 38.000 0.115 0.000 1.248 52 I HN 0.513 8.842 8.210 0.197 0.000 0.424 53 L N 3.696 125.027 121.223 0.179 0.000 2.416 53 L HA 0.674 nan 4.340 nan 0.000 0.262 53 L C -0.960 176.001 176.870 0.152 0.000 1.093 53 L CA -0.776 54.171 54.840 0.178 0.000 0.801 53 L CB 1.664 43.816 42.059 0.156 0.000 1.191 53 L HN 0.695 8.925 8.230 0.164 0.098 0.459 54 S N -0.805 114.983 115.700 0.148 0.000 2.755 54 S HA 0.323 nan 4.470 nan 0.000 0.286 54 S C -2.506 172.097 174.600 0.005 0.000 1.207 54 S CA -1.010 57.250 58.200 0.100 0.000 0.892 54 S CB 2.588 65.930 63.200 0.236 0.000 1.240 54 S HN 0.111 8.517 8.310 0.160 0.000 0.525 55 A N 0.007 122.713 122.820 -0.189 0.000 2.276 55 A HA 0.478 nan 4.320 nan 0.000 0.316 55 A C 0.186 177.456 177.584 -0.523 0.000 1.229 55 A CA -2.015 49.768 52.037 -0.424 0.000 0.851 55 A CB 1.080 19.654 19.000 -0.710 0.000 1.165 55 A HN 0.419 8.419 8.150 -0.250 0.000 0.513 56 A N 6.338 128.844 122.820 -0.522 0.000 1.948 56 A HA -0.353 nan 4.320 nan 0.000 0.220 56 A C 1.212 178.342 177.584 -0.757 0.000 1.177 56 A CA 3.025 54.721 52.037 -0.569 0.000 0.636 56 A CB -0.671 17.725 19.000 -1.006 0.000 0.815 56 A HN 0.846 8.680 8.150 -0.510 0.011 0.449 57 H N -5.330 113.162 119.070 -0.963 0.000 2.489 57 H HA -0.219 nan 4.556 nan 0.000 0.293 57 H C 2.407 177.499 175.328 -0.393 0.000 1.066 57 H CA 2.482 58.168 56.048 -0.603 0.000 1.305 57 H CB -0.631 28.696 29.762 -0.725 0.000 1.386 57 H HN 0.007 7.984 8.280 -1.066 -0.337 0.551 58 c N -0.510 117.651 118.600 -0.733 0.000 2.432 58 c HA -0.227 nan 4.570 nan 0.000 0.280 58 c C 0.007 173.636 174.090 -0.767 0.000 1.353 58 c CA 2.827 58.677 56.329 -0.798 0.000 1.766 58 c CB -1.346 40.377 42.510 -1.313 0.000 1.924 58 c HN -0.311 7.132 8.230 -1.062 0.150 0.509 59 F N -1.108 118.763 119.950 -0.132 0.000 2.408 59 F HA 0.269 nan 4.527 nan 0.000 0.325 59 F C -1.258 174.581 175.800 0.065 0.000 1.082 59 F CA -2.378 55.600 58.000 -0.036 0.000 1.032 59 F CB -0.310 38.713 39.000 0.039 0.000 1.259 59 F HN -0.448 7.351 8.300 -0.597 0.142 0.503 60 P HA 0.486 nan 4.420 nan 0.000 0.282 60 P C -1.818 175.546 177.300 0.106 0.000 1.274 60 P CA -1.400 61.723 63.100 0.039 0.000 0.770 60 P CB -0.619 30.936 31.700 -0.241 0.000 0.867 61 P HA -0.358 nan 4.420 nan 0.000 0.222 61 P C -0.134 177.282 177.300 0.193 0.000 1.159 61 P CA 2.568 65.819 63.100 0.252 0.000 0.920 61 P CB -0.099 31.730 31.700 0.214 0.000 0.793 62 H N -6.405 112.686 119.070 0.035 0.000 2.570 62 H HA -0.173 nan 4.556 nan 0.000 0.280 62 H C 0.072 175.543 175.328 0.239 0.000 1.038 62 H CA 1.148 57.247 56.048 0.085 0.000 1.186 62 H CB -2.019 27.778 29.762 0.057 0.000 1.339 62 H HN 0.429 9.019 8.280 0.516 0.000 0.615 63 H N -2.235 116.735 119.070 -0.167 0.000 2.581 63 H HA 0.187 nan 4.556 nan 0.000 0.275 63 H C -1.578 173.720 175.328 -0.050 0.000 1.126 63 H CA -0.886 55.065 56.048 -0.161 0.000 1.097 63 H CB 1.340 30.984 29.762 -0.197 0.000 1.626 63 H HN -0.094 8.012 8.280 0.054 0.207 0.565 64 L N -0.227 121.055 121.223 0.097 0.000 2.376 64 L HA 0.362 nan 4.340 nan 0.000 0.275 64 L C -2.021 174.895 176.870 0.077 0.000 0.987 64 L CA -0.863 54.009 54.840 0.054 0.000 0.828 64 L CB 2.805 44.844 42.059 -0.033 0.000 1.249 64 L HN -0.085 8.135 8.230 0.108 0.075 0.409 65 T N 6.678 121.294 114.554 0.104 0.000 2.809 65 T HA 0.553 nan 4.350 nan 0.000 0.284 65 T C -1.502 173.304 174.700 0.176 0.000 0.992 65 T CA -0.382 61.796 62.100 0.131 0.000 0.957 65 T CB 1.312 70.245 68.868 0.109 0.000 0.942 65 T HN 0.667 8.977 8.240 0.115 0.000 0.439 66 V N 8.024 128.044 119.914 0.178 0.000 2.407 66 V HA 0.761 nan 4.120 nan 0.000 0.278 66 V C -1.420 174.827 176.094 0.255 0.000 1.037 66 V CA -1.034 61.385 62.300 0.199 0.000 0.900 66 V CB 0.948 32.872 31.823 0.169 0.000 0.983 66 V HN 0.992 9.291 8.190 0.181 0.000 0.459 67 I N 6.594 127.322 120.570 0.263 0.000 2.382 67 I HA 0.643 nan 4.170 nan 0.000 0.286 67 I C -1.210 175.053 176.117 0.243 0.000 1.002 67 I CA -1.019 60.423 61.300 0.236 0.000 1.135 67 I CB 1.350 39.487 38.000 0.230 0.000 1.288 67 I HN 0.816 9.077 8.210 0.268 0.109 0.448 68 L N 5.592 126.960 121.223 0.242 0.000 2.334 68 L HA 0.528 nan 4.340 nan 0.000 0.270 68 L C 0.682 177.655 176.870 0.172 0.000 1.018 68 L CA -1.204 53.770 54.840 0.224 0.000 0.811 68 L CB 1.593 43.808 42.059 0.260 0.000 1.271 68 L HN 0.964 9.232 8.230 0.251 0.113 0.443 69 G N -1.338 107.549 108.800 0.146 0.000 2.246 69 G HA2 -0.470 nan 3.960 nan 0.000 0.273 69 G HA3 -0.470 nan 3.960 nan 0.000 0.273 69 G C -1.614 173.360 174.900 0.123 0.000 1.055 69 G CA 0.471 45.636 45.100 0.108 0.000 0.851 69 G HN 0.538 8.916 8.290 0.146 0.000 0.500 70 R N -1.489 119.117 120.500 0.177 0.000 2.388 70 R HA 0.259 nan 4.340 nan 0.000 0.314 70 R C -0.595 175.877 176.300 0.285 0.000 0.959 70 R CA -1.368 54.855 56.100 0.204 0.000 0.851 70 R CB 0.965 31.378 30.300 0.189 0.000 1.168 70 R HN -0.228 8.167 8.270 0.209 0.000 0.472 71 T N 6.708 121.407 114.554 0.241 0.000 2.857 71 T HA -0.006 nan 4.350 nan 0.000 0.266 71 T C -0.658 174.161 174.700 0.199 0.000 1.048 71 T CA 3.101 65.322 62.100 0.202 0.000 1.139 71 T CB 0.325 69.277 68.868 0.140 0.000 0.874 71 T HN 0.586 8.952 8.240 0.210 0.000 0.455 72 Y N -0.906 119.493 120.300 0.164 0.000 2.330 72 Y HA 0.214 nan 4.550 nan 0.000 0.336 72 Y C 0.085 176.042 175.900 0.095 0.000 1.036 72 Y CA -0.868 57.310 58.100 0.129 0.000 1.125 72 Y CB 1.173 39.654 38.460 0.036 0.000 1.194 72 Y HN -0.625 7.917 8.280 0.436 0.000 0.469 73 R N 4.489 125.089 120.500 0.166 0.000 2.136 73 R HA -0.332 nan 4.340 nan 0.000 0.242 73 R C 0.619 176.998 176.300 0.131 0.000 1.131 73 R CA 3.672 59.716 56.100 -0.094 0.000 0.937 73 R CB 0.210 30.425 30.300 -0.142 0.000 0.863 73 R HN 0.524 8.819 8.270 0.228 0.112 0.435 74 V N -5.216 114.778 119.914 0.133 0.000 3.643 74 V HA 0.117 nan 4.120 nan 0.000 0.280 74 V C 0.006 176.103 176.094 0.005 0.000 1.351 74 V CA 0.395 62.733 62.300 0.063 0.000 1.073 74 V CB 0.504 32.363 31.823 0.061 0.000 0.863 74 V HN -0.200 8.076 8.190 0.144 0.000 0.436 75 V N 2.229 122.173 119.914 0.051 0.000 2.368 75 V HA 0.225 nan 4.120 nan 0.000 0.266 75 V C -2.322 173.776 176.094 0.006 0.000 1.045 75 V CA -2.758 59.529 62.300 -0.023 0.000 0.899 75 V CB -0.759 30.977 31.823 -0.145 0.000 1.006 75 V HN -0.149 8.126 8.190 0.142 0.000 0.470 76 P HA -0.142 nan 4.420 nan 0.000 0.262 76 P C -0.903 176.397 177.300 -0.000 0.000 1.182 76 P CA 0.377 63.463 63.100 -0.024 0.000 0.761 76 P CB 0.292 31.959 31.700 -0.054 0.000 0.795 77 G N 4.046 112.865 108.800 0.031 0.000 2.476 77 G HA2 0.095 nan 3.960 nan 0.000 0.269 77 G HA3 0.095 nan 3.960 nan 0.000 0.269 77 G C 0.976 175.886 174.900 0.018 0.000 1.195 77 G CA -1.392 43.735 45.100 0.045 0.000 0.843 77 G HN 0.251 8.955 8.290 0.037 -0.392 0.545 78 E N 2.363 122.573 120.200 0.018 0.000 2.118 78 E HA -0.263 nan 4.350 nan 0.000 0.195 78 E C 0.704 177.308 176.600 0.007 0.000 0.992 78 E CA 2.712 59.115 56.400 0.005 0.000 0.804 78 E CB 0.164 29.869 29.700 0.008 0.000 0.741 78 E HN 0.546 8.923 8.360 0.029 0.000 0.458 79 E N -3.033 117.178 120.200 0.018 0.000 3.385 79 E HA 0.308 nan 4.350 nan 0.000 0.206 79 E C -1.791 174.827 176.600 0.030 0.000 0.997 79 E CA -1.318 55.093 56.400 0.019 0.000 1.278 79 E CB -0.022 29.691 29.700 0.022 0.000 1.165 79 E HN 0.112 8.476 8.360 0.028 0.013 0.452 80 E N -0.695 119.521 120.200 0.026 0.000 2.351 80 E HA 0.023 nan 4.350 nan 0.000 0.255 80 E C -0.267 176.341 176.600 0.014 0.000 1.188 80 E CA -0.909 55.516 56.400 0.041 0.000 0.940 80 E CB 0.876 30.602 29.700 0.043 0.000 1.094 80 E HN -0.705 7.664 8.360 0.015 0.000 0.474 81 Q N -1.005 118.815 119.800 0.033 0.000 2.295 81 Q HA 0.239 nan 4.340 nan 0.000 0.259 81 Q C -1.717 174.207 176.000 -0.126 0.000 0.966 81 Q CA -0.918 54.847 55.803 -0.065 0.000 0.763 81 Q CB 3.241 32.070 28.738 0.151 0.000 1.283 81 Q HN 0.578 8.789 8.270 0.084 0.110 0.445 82 K N 5.135 125.329 120.400 -0.343 0.000 2.213 82 K HA 0.480 nan 4.320 nan 0.000 0.270 82 K C -0.950 175.336 176.600 -0.523 0.000 1.002 82 K CA -0.343 55.801 56.287 -0.238 0.000 0.868 82 K CB 1.300 33.709 32.500 -0.152 0.000 1.093 82 K HN 0.224 8.242 8.250 -0.387 0.000 0.454 83 F N 3.982 123.946 119.950 0.023 0.000 2.588 83 F HA 0.296 nan 4.527 nan 0.000 0.314 83 F C -1.719 174.088 175.800 0.012 0.000 1.069 83 F CA -1.898 56.107 58.000 0.008 0.000 0.931 83 F CB 3.652 42.650 39.000 -0.005 0.000 1.260 83 F HN 0.838 9.269 8.300 0.219 0.000 0.465 84 E N 0.782 121.094 120.200 0.187 0.000 2.214 84 E HA 0.615 nan 4.350 nan 0.000 0.274 84 E C -1.187 175.472 176.600 0.099 0.000 0.977 84 E CA -1.660 54.814 56.400 0.123 0.000 0.827 84 E CB 3.017 32.778 29.700 0.101 0.000 1.130 84 E HN 0.197 8.676 8.360 0.198 0.000 0.394 85 V N 5.121 125.078 119.914 0.072 0.000 2.555 85 V HA -0.090 nan 4.120 nan 0.000 0.286 85 V C -0.718 175.393 176.094 0.029 0.000 1.044 85 V CA 1.028 63.342 62.300 0.024 0.000 1.026 85 V CB -1.093 30.740 31.823 0.018 0.000 0.981 85 V HN 0.323 8.564 8.190 0.083 0.000 0.480 86 E N 8.241 128.416 120.200 -0.041 0.000 2.057 86 E HA -0.016 nan 4.350 nan 0.000 0.190 86 E C -0.518 176.066 176.600 -0.026 0.000 0.969 86 E CA 1.935 58.310 56.400 -0.042 0.000 0.812 86 E CB 1.758 31.398 29.700 -0.100 0.000 0.777 86 E HN 0.578 8.874 8.360 -0.106 0.000 0.455 87 K N -3.879 116.485 120.400 -0.060 0.000 2.542 87 K HA 0.281 nan 4.320 nan 0.000 0.259 87 K C -2.484 174.120 176.600 0.007 0.000 0.932 87 K CA -1.253 55.014 56.287 -0.034 0.000 0.820 87 K CB 2.567 35.031 32.500 -0.060 0.000 1.345 87 K HN -0.846 7.325 8.250 -0.132 0.000 0.432 88 Y N -2.073 118.156 120.300 -0.118 0.000 2.361 88 Y HA 0.731 nan 4.550 nan 0.000 0.337 88 Y C -1.784 174.057 175.900 -0.099 0.000 0.965 88 Y CA -2.869 55.133 58.100 -0.165 0.000 1.091 88 Y CB 1.635 39.862 38.460 -0.389 0.000 1.182 88 Y HN -0.148 7.995 8.280 -0.229 0.000 0.450 89 I N 5.826 126.417 120.570 0.036 0.000 2.353 89 I HA 0.168 nan 4.170 nan 0.000 0.293 89 I C -1.262 174.964 176.117 0.182 0.000 0.992 89 I CA -0.822 60.508 61.300 0.050 0.000 1.268 89 I CB 1.542 39.597 38.000 0.092 0.000 1.387 89 I HN 0.632 8.937 8.210 0.158 0.000 0.478 90 V N 6.739 126.736 119.914 0.139 0.000 2.417 90 V HA 0.210 nan 4.120 nan 0.000 0.291 90 V C -0.783 175.431 176.094 0.200 0.000 1.024 90 V CA -2.041 60.363 62.300 0.174 0.000 0.861 90 V CB 0.452 32.355 31.823 0.135 0.000 0.985 90 V HN 0.135 8.355 8.190 0.050 0.000 0.436 91 H N 7.565 126.630 119.070 -0.007 0.000 3.217 91 H HA -0.144 nan 4.556 nan 0.000 0.272 91 H C 1.580 176.915 175.328 0.013 0.000 0.929 91 H CA 1.370 57.306 56.048 -0.185 0.000 1.425 91 H CB 1.184 30.516 29.762 -0.716 0.000 1.505 91 H HN -0.113 8.193 8.280 0.044 0.000 0.542 92 K N 7.383 127.693 120.400 -0.149 0.000 2.089 92 K HA -0.354 nan 4.320 nan 0.000 0.210 92 K C 0.784 177.442 176.600 0.098 0.000 1.048 92 K CA 2.737 59.017 56.287 -0.012 0.000 0.926 92 K CB -0.180 32.291 32.500 -0.048 0.000 0.714 92 K HN 0.578 8.702 8.250 -0.211 0.000 0.448 93 E N -3.010 117.298 120.200 0.179 0.000 2.463 93 E HA -0.129 nan 4.350 nan 0.000 0.191 93 E C -0.408 176.349 176.600 0.262 0.000 1.083 93 E CA -0.542 56.009 56.400 0.253 0.000 0.872 93 E CB -0.071 29.815 29.700 0.309 0.000 0.966 93 E HN -0.492 7.854 8.360 -0.024 0.000 0.491 94 F N 1.601 121.645 119.950 0.158 0.000 2.538 94 F HA -0.228 nan 4.527 nan 0.000 0.371 94 F C -1.035 174.792 175.800 0.046 0.000 1.087 94 F CA 1.094 59.123 58.000 0.050 0.000 1.250 94 F CB 0.655 39.664 39.000 0.014 0.000 1.110 94 F HN -0.531 7.946 8.300 0.440 0.086 0.570 95 D N 6.964 126.870 120.400 -0.822 0.000 2.278 95 D HA 0.171 nan 4.640 nan 0.000 0.245 95 D C 0.036 175.740 176.300 -0.994 0.000 1.052 95 D CA -1.363 52.240 54.000 -0.661 0.000 0.834 95 D CB 3.039 43.664 40.800 -0.291 0.000 1.194 95 D HN 0.246 8.227 8.370 -0.648 0.000 0.481 96 D N 5.358 125.415 120.400 -0.572 0.000 2.317 96 D HA -0.119 nan 4.640 nan 0.000 0.211 96 D C -0.036 176.223 176.300 -0.068 0.000 0.966 96 D CA 2.560 56.411 54.000 -0.248 0.000 0.876 96 D CB 0.125 40.892 40.800 -0.055 0.000 0.927 96 D HN 0.390 8.530 8.370 -0.384 0.000 0.519 97 D N -0.162 120.142 120.400 -0.159 0.000 2.214 97 D HA -0.001 nan 4.640 nan 0.000 0.217 97 D C 1.953 178.082 176.300 -0.284 0.000 0.973 97 D CA 1.863 55.749 54.000 -0.190 0.000 0.880 97 D CB 0.397 41.103 40.800 -0.157 0.000 1.031 97 D HN -0.313 8.129 8.370 -0.197 -0.191 0.468 98 T N -5.602 108.818 114.554 -0.224 0.000 3.081 98 T HA -0.007 nan 4.350 nan 0.000 0.255 98 T C 0.587 175.212 174.700 -0.125 0.000 1.113 98 T CA 0.421 62.384 62.100 -0.229 0.000 1.082 98 T CB 1.013 69.813 68.868 -0.112 0.000 0.939 98 T HN -0.107 8.392 8.240 -0.188 -0.372 0.506 99 Y N -2.531 117.592 120.300 -0.294 0.000 4.668 99 Y HA -0.478 nan 4.550 nan 0.000 0.234 99 Y C -1.680 174.311 175.900 0.152 0.000 1.056 99 Y CA -0.394 57.689 58.100 -0.029 0.000 2.025 99 Y CB -2.762 35.727 38.460 0.048 0.000 1.613 99 Y HN -0.061 8.075 8.280 -0.039 0.121 0.653 100 D N -0.118 120.362 120.400 0.134 0.000 2.424 100 D HA -0.154 nan 4.640 nan 0.000 0.244 100 D C 0.016 176.414 176.300 0.163 0.000 1.134 100 D CA 1.309 55.398 54.000 0.149 0.000 0.881 100 D CB 0.780 41.621 40.800 0.069 0.000 1.191 100 D HN -0.915 7.402 8.370 0.008 0.057 0.445 101 N N 1.761 120.535 118.700 0.123 0.000 2.815 101 N HA -0.502 nan 4.740 nan 0.000 0.249 101 N C -1.372 174.058 175.510 -0.132 0.000 1.114 101 N CA 1.448 54.405 53.050 -0.155 0.000 0.717 101 N CB -0.843 37.515 38.487 -0.215 0.000 1.074 101 N HN 0.503 8.982 8.380 0.164 0.000 0.555 102 D N -0.188 120.227 120.400 0.025 0.000 2.541 102 D HA 0.041 nan 4.640 nan 0.000 0.231 102 D C -1.929 174.155 176.300 -0.360 0.000 1.163 102 D CA 0.299 54.213 54.000 -0.143 0.000 1.077 102 D CB -0.433 40.428 40.800 0.100 0.000 1.110 102 D HN -0.382 8.066 8.370 0.130 0.000 0.499 103 I N 2.038 122.302 120.570 -0.510 0.000 2.827 103 I HA 0.795 nan 4.170 nan 0.000 0.298 103 I C -3.177 172.778 176.117 -0.270 0.000 1.235 103 I CA -1.392 59.638 61.300 -0.449 0.000 1.021 103 I CB 4.345 41.876 38.000 -0.782 0.000 1.259 103 I HN -0.267 7.585 8.210 -0.538 0.035 0.427 104 A N 4.481 127.323 122.820 0.037 0.000 2.612 104 A HA 0.882 nan 4.320 nan 0.000 0.293 104 A C -2.931 174.862 177.584 0.347 0.000 1.075 104 A CA -0.743 51.456 52.037 0.269 0.000 0.680 104 A CB 3.556 22.696 19.000 0.234 0.000 1.279 104 A HN -0.033 8.152 8.150 0.059 0.000 0.411 105 L N -0.981 120.452 121.223 0.350 0.000 2.365 105 L HA 0.811 nan 4.340 nan 0.000 0.273 105 L C -1.635 175.390 176.870 0.258 0.000 1.000 105 L CA -1.149 53.879 54.840 0.313 0.000 0.819 105 L CB 3.503 45.713 42.059 0.251 0.000 1.284 105 L HN 0.643 9.089 8.230 0.361 0.000 0.418 106 L N 1.863 123.213 121.223 0.211 0.000 2.319 106 L HA 0.557 nan 4.340 nan 0.000 0.281 106 L C -1.771 175.008 176.870 -0.151 0.000 1.005 106 L CA -1.175 53.683 54.840 0.029 0.000 0.828 106 L CB 0.821 42.863 42.059 -0.028 0.000 1.227 106 L HN 0.868 9.251 8.230 0.255 0.000 0.415 107 Q N 4.323 123.852 119.800 -0.452 0.000 2.279 107 Q HA 0.421 nan 4.340 nan 0.000 0.256 107 Q C -1.274 174.402 176.000 -0.541 0.000 0.937 107 Q CA -1.288 53.888 55.803 -1.045 0.000 0.933 107 Q CB 2.102 30.067 28.738 -1.289 0.000 1.189 107 Q HN 0.880 8.881 8.270 -0.270 0.106 0.417 108 L N 6.232 127.136 121.223 -0.531 0.000 2.349 108 L HA 0.141 nan 4.340 nan 0.000 0.275 108 L C -0.483 176.258 176.870 -0.214 0.000 1.115 108 L CA -0.349 54.310 54.840 -0.302 0.000 0.820 108 L CB 0.412 42.209 42.059 -0.436 0.000 1.135 108 L HN 0.604 8.288 8.230 -0.723 0.112 0.445 109 K N 4.103 124.476 120.400 -0.045 0.000 2.155 109 K HA -0.052 nan 4.320 nan 0.000 0.240 109 K C 0.019 176.666 176.600 0.077 0.000 1.193 109 K CA -0.484 55.803 56.287 -0.001 0.000 1.104 109 K CB -0.751 31.772 32.500 0.038 0.000 1.558 109 K HN 0.306 8.569 8.250 0.022 0.000 0.313 110 R N 0.786 121.297 120.500 0.019 0.000 2.465 110 R HA -0.346 nan 4.340 nan 0.000 0.273 110 R C 0.262 176.572 176.300 0.018 0.000 0.952 110 R CA 1.170 57.279 56.100 0.015 0.000 1.103 110 R CB 0.108 30.427 30.300 0.032 0.000 0.861 110 R HN 0.197 8.483 8.270 0.026 0.000 0.425 111 c N 2.116 120.690 118.600 -0.044 0.000 3.153 111 c HA 0.121 nan 4.570 nan 0.000 0.194 111 c C -0.398 173.661 174.090 -0.052 0.000 2.416 111 c CA -0.288 55.989 56.329 -0.087 0.000 1.229 111 c CB 1.279 43.520 42.510 -0.449 0.000 1.261 111 c HN 0.382 8.568 8.230 -0.072 0.000 0.750 112 A N 1.737 124.348 122.820 -0.348 0.000 2.484 112 A HA -0.063 nan 4.320 nan 0.000 0.268 112 A C -0.837 176.796 177.584 0.082 0.000 1.114 112 A CA 0.523 52.521 52.037 -0.066 0.000 0.780 112 A CB -0.162 18.750 19.000 -0.147 0.000 1.061 112 A HN 0.030 7.777 8.150 -0.482 0.113 0.505 113 Q N 6.351 126.254 119.800 0.171 0.000 2.349 113 Q HA -0.066 nan 4.340 nan 0.000 0.254 113 Q C -0.602 175.457 176.000 0.098 0.000 0.980 113 Q CA -1.039 54.834 55.803 0.115 0.000 0.924 113 Q CB 0.371 29.177 28.738 0.114 0.000 1.209 113 Q HN 0.048 8.818 8.270 0.275 -0.335 0.445 114 E N 5.648 125.894 120.200 0.077 0.000 2.502 114 E HA -0.254 nan 4.350 nan 0.000 0.261 114 E C -1.065 175.572 176.600 0.062 0.000 0.974 114 E CA 0.872 57.315 56.400 0.072 0.000 0.936 114 E CB 0.650 30.390 29.700 0.066 0.000 0.926 114 E HN 0.130 8.532 8.360 0.070 0.000 0.459 115 S N 5.932 121.665 115.700 0.054 0.000 2.843 115 S HA 0.310 nan 4.470 nan 0.000 0.301 115 S C 0.276 174.890 174.600 0.023 0.000 1.206 115 S CA -1.141 57.083 58.200 0.039 0.000 0.875 115 S CB 2.807 66.032 63.200 0.043 0.000 1.248 115 S HN 0.538 8.774 8.310 0.056 0.108 0.555 116 S N -0.762 114.945 115.700 0.012 0.000 2.428 116 S HA -0.062 nan 4.470 nan 0.000 0.230 116 S C 1.189 175.771 174.600 -0.030 0.000 1.014 116 S CA 2.491 60.687 58.200 -0.006 0.000 0.957 116 S CB 0.488 63.685 63.200 -0.004 0.000 0.784 116 S HN 0.507 8.827 8.310 0.016 0.000 0.499 117 V N -6.606 113.299 119.914 -0.015 0.000 3.643 117 V HA 0.302 nan 4.120 nan 0.000 0.280 117 V C -0.414 175.670 176.094 -0.017 0.000 1.351 117 V CA -0.424 61.859 62.300 -0.027 0.000 1.073 117 V CB 0.792 32.617 31.823 0.005 0.000 0.863 117 V HN -0.816 7.346 8.190 0.006 0.032 0.436 118 V N 3.504 123.426 119.914 0.012 0.000 2.419 118 V HA 0.315 nan 4.120 nan 0.000 0.287 118 V C -2.432 173.698 176.094 0.061 0.000 1.017 118 V CA -0.820 61.510 62.300 0.049 0.000 0.844 118 V CB 0.770 32.652 31.823 0.098 0.000 1.011 118 V HN -0.394 7.694 8.190 0.018 0.113 0.429 119 R N 7.416 127.961 120.500 0.076 0.000 2.739 119 R HA 0.300 nan 4.340 nan 0.000 0.271 119 R C -1.828 174.643 176.300 0.286 0.000 1.010 119 R CA -1.025 55.166 56.100 0.153 0.000 0.897 119 R CB 4.099 34.486 30.300 0.144 0.000 1.236 119 R HN -0.121 8.061 8.270 0.054 0.120 0.466 120 T N -2.576 112.141 114.554 0.271 0.000 2.899 120 T HA 0.204 nan 4.350 nan 0.000 0.284 120 T C -0.017 174.857 174.700 0.291 0.000 1.004 120 T CA -1.096 61.162 62.100 0.264 0.000 1.043 120 T CB 0.861 69.819 68.868 0.151 0.000 1.013 120 T HN -0.037 8.329 8.240 0.210 0.000 0.518 121 V N -1.473 118.524 119.914 0.138 0.000 2.617 121 V HA 0.305 nan 4.120 nan 0.000 0.298 121 V C 0.287 176.323 176.094 -0.096 0.000 1.048 121 V CA -1.769 60.435 62.300 -0.159 0.000 0.964 121 V CB 0.357 31.994 31.823 -0.310 0.000 1.004 121 V HN 0.128 8.413 8.190 0.158 0.000 0.466 122 C N 4.798 124.010 119.300 -0.147 0.000 2.514 122 C HA 0.241 nan 4.460 nan 0.000 0.392 122 C C -0.167 174.774 174.990 -0.081 0.000 1.294 122 C CA -0.256 58.715 59.018 -0.079 0.000 1.957 122 C CB -1.381 26.318 27.740 -0.069 0.000 2.541 122 C HN -0.082 8.003 8.230 -0.241 0.000 0.569 123 L N 4.275 125.472 121.223 -0.042 0.000 2.461 123 L HA 0.153 nan 4.340 nan 0.000 0.272 123 L C -1.322 175.529 176.870 -0.033 0.000 1.197 123 L CA -1.054 53.769 54.840 -0.029 0.000 0.836 123 L CB -0.244 41.811 42.059 -0.007 0.000 1.105 123 L HN 0.520 8.734 8.230 -0.027 0.000 0.477 124 P HA 0.296 nan 4.420 nan 0.000 0.275 124 P C -2.393 174.896 177.300 -0.019 0.000 1.228 124 P CA -2.063 61.019 63.100 -0.030 0.000 0.786 124 P CB -0.545 31.139 31.700 -0.027 0.000 0.927 125 P HA 0.038 nan 4.420 nan 0.000 0.274 125 P C 0.629 177.920 177.300 -0.016 0.000 1.231 125 P CA -0.505 62.585 63.100 -0.017 0.000 0.790 125 P CB 0.752 32.441 31.700 -0.019 0.000 0.951 126 A N 2.017 124.829 122.820 -0.014 0.000 1.978 126 A HA -0.267 nan 4.320 nan 0.000 0.220 126 A C -0.084 177.488 177.584 -0.020 0.000 1.170 126 A CA 2.519 54.547 52.037 -0.015 0.000 0.636 126 A CB -0.980 18.012 19.000 -0.014 0.000 0.810 126 A HN 0.504 8.647 8.150 -0.012 0.000 0.448 127 D N -5.664 114.725 120.400 -0.019 0.000 2.427 127 D HA 0.013 nan 4.640 nan 0.000 0.224 127 D C -0.844 175.442 176.300 -0.023 0.000 1.157 127 D CA -1.090 52.897 54.000 -0.021 0.000 0.828 127 D CB -0.688 40.101 40.800 -0.018 0.000 0.974 127 D HN -0.078 8.248 8.370 -0.017 0.033 0.498 128 L N 0.747 121.955 121.223 -0.025 0.000 2.477 128 L HA -0.125 nan 4.340 nan 0.000 0.272 128 L C -0.201 176.649 176.870 -0.033 0.000 1.157 128 L CA 0.935 55.758 54.840 -0.029 0.000 0.889 128 L CB 0.146 42.186 42.059 -0.032 0.000 1.158 128 L HN -0.617 7.440 8.230 -0.024 0.158 0.473 129 Q N 6.544 126.325 119.800 -0.033 0.000 3.090 129 Q HA 0.179 nan 4.340 nan 0.000 0.241 129 Q C -1.354 174.623 176.000 -0.038 0.000 0.958 129 Q CA -0.767 55.014 55.803 -0.038 0.000 0.715 129 Q CB 1.179 29.897 28.738 -0.034 0.000 1.298 129 Q HN 0.364 8.617 8.270 -0.029 0.000 0.468 130 L N 3.845 125.042 121.223 -0.044 0.000 2.416 130 L HA 0.118 nan 4.340 nan 0.000 0.272 130 L C -1.266 175.576 176.870 -0.047 0.000 1.161 130 L CA -1.811 53.005 54.840 -0.041 0.000 0.845 130 L CB -0.387 41.645 42.059 -0.046 0.000 1.119 130 L HN -0.078 8.122 8.230 -0.049 0.000 0.464 131 P HA 0.004 nan 4.420 nan 0.000 0.266 131 P C -1.360 175.907 177.300 -0.056 0.000 1.195 131 P CA -0.521 62.563 63.100 -0.028 0.000 0.768 131 P CB 0.604 32.308 31.700 0.007 0.000 0.838 132 D N 0.544 120.872 120.400 -0.120 0.000 2.449 132 D HA -0.293 nan 4.640 nan 0.000 0.236 132 D C -0.122 176.094 176.300 -0.141 0.000 1.149 132 D CA 1.374 55.178 54.000 -0.326 0.000 0.878 132 D CB 0.044 40.512 40.800 -0.553 0.000 1.198 132 D HN 0.064 8.375 8.370 -0.098 0.000 0.446 133 W N -3.272 118.011 121.300 -0.027 0.000 2.303 133 W HA -0.392 nan 4.660 nan 0.000 0.267 133 W C -0.109 176.399 176.519 -0.018 0.000 1.054 133 W CA 0.048 57.375 57.345 -0.029 0.000 0.501 133 W CB -2.324 27.102 29.460 -0.057 0.000 2.076 133 W HN 0.684 8.468 8.180 -0.490 0.102 1.317 134 T N -3.663 110.974 114.554 0.138 0.000 2.916 134 T HA -0.073 nan 4.350 nan 0.000 0.303 134 T C -0.465 174.284 174.700 0.082 0.000 1.025 134 T CA -0.221 61.931 62.100 0.086 0.000 1.142 134 T CB 0.463 69.350 68.868 0.031 0.000 0.947 134 T HN -0.485 7.739 8.240 0.065 0.055 0.544 135 E N 4.581 124.826 120.200 0.074 0.000 2.129 135 E HA 0.347 nan 4.350 nan 0.000 0.283 135 E C -0.305 176.336 176.600 0.068 0.000 1.080 135 E CA -0.262 56.183 56.400 0.075 0.000 0.867 135 E CB 0.507 30.244 29.700 0.061 0.000 1.056 135 E HN 0.190 8.589 8.360 0.065 0.000 0.404 136 c N 6.255 124.878 118.600 0.038 0.000 2.407 136 c HA 0.752 nan 4.570 nan 0.000 0.366 136 c C -1.260 172.831 174.090 0.003 0.000 1.213 136 c CA -2.046 54.285 56.329 0.004 0.000 2.011 136 c CB 3.001 45.465 42.510 -0.078 0.000 2.306 136 c HN 0.660 8.908 8.230 0.029 0.000 0.527 137 E N -1.495 118.684 120.200 -0.035 0.000 2.277 137 E HA 0.946 nan 4.350 nan 0.000 0.266 137 E C -1.997 174.516 176.600 -0.144 0.000 0.901 137 E CA -1.775 54.530 56.400 -0.158 0.000 0.782 137 E CB 2.515 32.087 29.700 -0.213 0.000 1.228 137 E HN 0.522 8.870 8.360 -0.020 0.000 0.424 138 L N -4.959 116.148 121.223 -0.193 0.000 2.303 138 L HA 0.912 nan 4.340 nan 0.000 0.256 138 L C -1.574 175.152 176.870 -0.239 0.000 1.034 138 L CA -1.843 52.915 54.840 -0.136 0.000 0.832 138 L CB 3.517 45.557 42.059 -0.031 0.000 1.403 138 L HN 0.267 8.336 8.230 -0.269 0.000 0.419 139 S N -1.473 114.098 115.700 -0.215 0.000 2.607 139 S HA 0.785 nan 4.470 nan 0.000 0.273 139 S C -0.519 173.965 174.600 -0.193 0.000 1.148 139 S CA -1.603 56.412 58.200 -0.308 0.000 0.833 139 S CB 3.589 66.447 63.200 -0.571 0.000 1.130 139 S HN -0.197 8.046 8.310 -0.111 0.000 0.470 140 G N -2.101 106.540 108.800 -0.266 0.000 2.325 140 G HA2 0.275 nan 3.960 nan 0.000 0.297 140 G HA3 0.275 nan 3.960 nan 0.000 0.297 140 G C -2.134 172.556 174.900 -0.350 0.000 1.448 140 G CA 0.538 45.491 45.100 -0.245 0.000 0.838 140 G HN 0.384 8.487 8.290 -0.312 0.000 0.579 141 Y N -0.847 119.393 120.300 -0.100 0.000 2.524 141 Y HA 0.185 nan 4.550 nan 0.000 0.266 141 Y C 0.045 175.729 175.900 -0.361 0.000 1.180 141 Y CA -1.633 56.314 58.100 -0.254 0.000 1.244 141 Y CB -0.088 38.048 38.460 -0.540 0.000 1.125 141 Y HN 0.578 8.932 8.280 0.124 0.000 0.524 142 G N -0.287 108.428 108.800 -0.141 0.000 2.611 142 G HA2 -0.004 nan 3.960 nan 0.000 0.273 142 G HA3 -0.004 nan 3.960 nan 0.000 0.273 142 G C -1.059 173.810 174.900 -0.052 0.000 1.305 142 G CA -0.440 44.517 45.100 -0.239 0.000 1.010 142 G HN -0.694 7.697 8.290 -0.073 -0.145 0.509 143 K N -0.711 119.693 120.400 0.007 0.000 2.469 143 K HA -0.220 nan 4.320 nan 0.000 0.274 143 K C 0.886 177.588 176.600 0.169 0.000 0.983 143 K CA 1.276 57.624 56.287 0.102 0.000 0.974 143 K CB 0.227 32.813 32.500 0.143 0.000 0.913 143 K HN -0.101 8.117 8.250 -0.053 0.000 0.493 144 H N -0.001 119.104 119.070 0.058 0.000 2.544 144 H HA 0.022 nan 4.556 nan 0.000 0.269 144 H C -1.001 174.329 175.328 0.003 0.000 0.970 144 H CA 1.636 57.691 56.048 0.012 0.000 1.219 144 H CB 1.116 30.891 29.762 0.022 0.000 1.421 144 H HN 0.456 8.770 8.280 0.056 0.000 0.555 145 E N -5.376 114.908 120.200 0.139 0.000 2.372 145 E HA 0.155 nan 4.350 nan 0.000 0.279 145 E C -0.476 176.159 176.600 0.057 0.000 0.946 145 E CA -0.956 55.489 56.400 0.074 0.000 0.769 145 E CB 2.529 32.265 29.700 0.059 0.000 1.230 145 E HN -0.590 7.807 8.360 0.133 0.043 0.442 146 A N 2.436 125.281 122.820 0.041 0.000 1.873 146 A HA -0.176 nan 4.320 nan 0.000 0.215 146 A C 0.985 178.580 177.584 0.018 0.000 1.186 146 A CA 3.446 55.506 52.037 0.038 0.000 0.616 146 A CB -0.248 18.771 19.000 0.031 0.000 0.823 146 A HN 0.671 8.842 8.150 0.036 0.000 0.442 147 L N -6.106 115.118 121.223 0.001 0.000 2.633 147 L HA -0.073 nan 4.340 nan 0.000 0.235 147 L C 0.236 177.069 176.870 -0.063 0.000 1.163 147 L CA 0.127 54.952 54.840 -0.025 0.000 0.859 147 L CB -1.180 40.868 42.059 -0.020 0.000 0.973 147 L HN -0.122 8.114 8.230 0.009 0.000 0.451 148 S N 1.105 116.772 115.700 -0.054 0.000 2.564 148 S HA 0.157 nan 4.470 nan 0.000 0.278 148 S C -0.720 173.738 174.600 -0.238 0.000 1.333 148 S CA -2.023 56.104 58.200 -0.123 0.000 1.048 148 S CB 1.301 64.481 63.200 -0.033 0.000 0.900 148 S HN -0.588 7.508 8.310 -0.013 0.206 0.505 149 P HA 0.241 nan 4.420 nan 0.000 0.261 149 P C -1.277 175.633 177.300 -0.650 0.000 1.268 149 P CA 0.154 62.863 63.100 -0.651 0.000 0.833 149 P CB 0.482 31.652 31.700 -0.884 0.000 1.231 150 F N -0.868 119.051 119.950 -0.052 0.000 2.532 150 F HA 0.200 nan 4.527 nan 0.000 0.321 150 F C -1.262 174.548 175.800 0.016 0.000 1.089 150 F CA -1.639 56.317 58.000 -0.072 0.000 0.926 150 F CB 1.668 40.635 39.000 -0.055 0.000 1.168 150 F HN -0.531 7.508 8.300 -0.331 0.062 0.459 151 Y N -0.198 120.156 120.300 0.090 0.000 2.289 151 Y HA 0.141 nan 4.550 nan 0.000 0.332 151 Y C 0.510 176.343 175.900 -0.111 0.000 1.324 151 Y CA -2.241 55.833 58.100 -0.045 0.000 1.478 151 Y CB 0.846 39.249 38.460 -0.094 0.000 1.378 151 Y HN 0.098 8.479 8.280 0.167 0.000 0.558 152 S N 0.876 116.587 115.700 0.018 0.000 2.499 152 S HA -0.023 nan 4.470 nan 0.000 0.275 152 S C 1.300 175.964 174.600 0.106 0.000 1.257 152 S CA -0.656 57.555 58.200 0.018 0.000 1.050 152 S CB 0.296 63.656 63.200 0.266 0.000 0.937 152 S HN 0.263 8.472 8.310 0.000 0.102 0.490 153 E N 7.164 127.430 120.200 0.110 0.000 2.265 153 E HA -0.262 nan 4.350 nan 0.000 0.196 153 E C -0.357 176.314 176.600 0.119 0.000 0.996 153 E CA 2.070 58.538 56.400 0.114 0.000 0.832 153 E CB 0.209 29.976 29.700 0.111 0.000 0.756 153 E HN 0.599 9.021 8.360 0.103 0.000 0.491 154 R N -3.293 117.241 120.500 0.056 0.000 2.837 154 R HA 0.489 nan 4.340 nan 0.000 0.271 154 R C -1.871 174.469 176.300 0.066 0.000 0.993 154 R CA -1.532 54.490 56.100 -0.131 0.000 0.931 154 R CB 3.228 33.095 30.300 -0.721 0.000 1.206 154 R HN -0.811 7.509 8.270 0.159 0.046 0.474 155 L N 1.257 122.450 121.223 -0.050 0.000 2.525 155 L HA 0.039 nan 4.340 nan 0.000 0.278 155 L C -1.967 174.864 176.870 -0.064 0.000 1.218 155 L CA 1.025 55.685 54.840 -0.300 0.000 0.878 155 L CB 0.573 42.475 42.059 -0.261 0.000 1.127 155 L HN 0.533 8.738 8.230 -0.042 0.000 0.492 156 K N 4.567 124.886 120.400 -0.135 0.000 2.443 156 K HA 0.808 nan 4.320 nan 0.000 0.251 156 K C -2.509 174.005 176.600 -0.143 0.000 0.972 156 K CA -1.497 54.755 56.287 -0.059 0.000 0.833 156 K CB 4.170 36.628 32.500 -0.071 0.000 1.317 156 K HN 0.055 8.125 8.250 -0.300 0.000 0.441 157 E N -0.596 119.543 120.200 -0.102 0.000 2.340 157 E HA 0.866 nan 4.350 nan 0.000 0.273 157 E C -2.551 173.987 176.600 -0.103 0.000 0.891 157 E CA -1.786 54.521 56.400 -0.155 0.000 0.757 157 E CB 4.393 34.080 29.700 -0.022 0.000 1.231 157 E HN 0.505 8.827 8.360 -0.064 0.000 0.439 158 A N 0.551 123.273 122.820 -0.163 0.000 2.530 158 A HA 0.795 nan 4.320 nan 0.000 0.288 158 A C -2.180 175.245 177.584 -0.265 0.000 1.172 158 A CA -1.370 50.678 52.037 0.019 0.000 0.733 158 A CB 3.830 22.879 19.000 0.081 0.000 1.320 158 A HN 0.895 8.898 8.150 -0.245 0.000 0.419 159 H N -2.402 116.749 119.070 0.135 0.000 2.840 159 H HA 0.726 nan 4.556 nan 0.000 0.340 159 H C -1.317 173.977 175.328 -0.058 0.000 1.004 159 H CA -0.490 55.541 56.048 -0.028 0.000 1.288 159 H CB 2.985 32.678 29.762 -0.114 0.000 1.607 159 H HN -0.250 8.263 8.280 0.388 0.000 0.522 160 V N -1.555 118.396 119.914 0.061 0.000 2.864 160 V HA 0.642 nan 4.120 nan 0.000 0.314 160 V C -1.616 174.533 176.094 0.091 0.000 1.073 160 V CA -3.392 58.950 62.300 0.069 0.000 0.956 160 V CB 3.320 35.164 31.823 0.036 0.000 1.023 160 V HN 0.862 9.072 8.190 0.033 0.000 0.435 161 R N 0.512 121.126 120.500 0.190 0.000 2.312 161 R HA 0.577 nan 4.340 nan 0.000 0.311 161 R C -0.087 176.398 176.300 0.308 0.000 1.004 161 R CA -1.902 54.364 56.100 0.277 0.000 0.902 161 R CB 1.069 31.617 30.300 0.414 0.000 1.073 161 R HN -0.297 8.116 8.270 0.239 0.000 0.457 162 L N 3.787 125.099 121.223 0.148 0.000 2.455 162 L HA -0.029 nan 4.340 nan 0.000 0.272 162 L C -0.503 176.321 176.870 -0.077 0.000 1.174 162 L CA 0.541 55.392 54.840 0.019 0.000 0.869 162 L CB -0.280 41.734 42.059 -0.075 0.000 1.130 162 L HN 0.177 8.478 8.230 0.119 0.000 0.474 163 Y N 5.847 125.925 120.300 -0.371 0.000 2.299 163 Y HA 0.080 nan 4.550 nan 0.000 0.326 163 Y C -1.394 174.145 175.900 -0.603 0.000 1.164 163 Y CA -2.414 55.318 58.100 -0.615 0.000 1.234 163 Y CB -0.790 37.480 38.460 -0.317 0.000 1.219 163 Y HN 0.524 8.766 8.280 0.093 0.093 0.497 164 P HA -0.013 nan 4.420 nan 0.000 0.269 164 P C -0.219 176.945 177.300 -0.227 0.000 1.209 164 P CA -0.066 62.762 63.100 -0.453 0.000 0.776 164 P CB 0.687 32.111 31.700 -0.460 0.000 0.876 165 S N 2.295 117.902 115.700 -0.155 0.000 2.369 165 S HA -0.419 nan 4.470 nan 0.000 0.225 165 S C 2.207 176.770 174.600 -0.063 0.000 1.043 165 S CA 3.998 62.146 58.200 -0.087 0.000 1.074 165 S CB -0.232 62.929 63.200 -0.065 0.000 0.962 165 S HN 0.581 8.792 8.310 -0.165 0.000 0.433 166 S N 1.111 116.773 115.700 -0.063 0.000 2.380 166 S HA -0.311 nan 4.470 nan 0.000 0.229 166 S C 1.740 176.309 174.600 -0.052 0.000 1.043 166 S CA 2.990 61.172 58.200 -0.030 0.000 1.038 166 S CB -0.562 62.626 63.200 -0.021 0.000 0.872 166 S HN 0.181 8.445 8.310 -0.076 0.000 0.456 167 R N -0.336 120.072 120.500 -0.154 0.000 2.280 167 R HA -0.039 nan 4.340 nan 0.000 0.207 167 R C 0.708 176.897 176.300 -0.185 0.000 1.043 167 R CA 0.945 56.837 56.100 -0.345 0.000 1.006 167 R CB -0.031 30.073 30.300 -0.325 0.000 0.885 167 R HN -0.676 7.489 8.270 -0.158 0.011 0.467 168 c N 1.039 119.619 118.600 -0.033 0.000 2.225 168 c HA 0.108 nan 4.570 nan 0.000 0.437 168 c C -0.032 174.104 174.090 0.077 0.000 1.039 168 c CA -0.381 55.964 56.329 0.026 0.000 1.406 168 c CB -2.837 39.672 42.510 -0.001 0.000 1.548 168 c HN 0.011 8.035 8.230 -0.045 0.179 0.515 169 Q N 2.048 121.871 119.800 0.038 0.000 1.935 169 Q HA -0.491 nan 4.340 nan 0.000 0.165 169 Q C 1.593 177.520 176.000 -0.120 0.000 2.746 169 Q CA 2.696 58.455 55.803 -0.073 0.000 0.661 169 Q CB -1.996 26.642 28.738 -0.165 0.000 0.658 169 Q HN 0.557 8.860 8.270 0.056 0.000 0.551 170 H N -1.633 117.478 119.070 0.067 0.000 2.547 170 H HA 0.037 nan 4.556 nan 0.000 0.272 170 H C -0.999 174.376 175.328 0.078 0.000 0.989 170 H CA 0.624 56.719 56.048 0.080 0.000 1.214 170 H CB 0.050 29.872 29.762 0.100 0.000 1.389 170 H HN 0.217 8.596 8.280 0.165 0.000 0.577 171 L N -1.037 120.286 121.223 0.167 0.000 2.892 171 L HA 0.261 nan 4.340 nan 0.000 0.251 171 L C -1.111 175.839 176.870 0.133 0.000 1.339 171 L CA -0.815 54.117 54.840 0.153 0.000 0.900 171 L CB 0.116 42.284 42.059 0.181 0.000 1.246 171 L HN -0.464 7.666 8.230 0.152 0.192 0.524 172 L N -0.898 120.376 121.223 0.085 0.000 3.905 172 L HA -0.595 nan 4.340 nan 0.000 0.437 172 L C -0.482 176.411 176.870 0.037 0.000 1.152 172 L CA 0.701 55.572 54.840 0.052 0.000 0.935 172 L CB -3.046 39.045 42.059 0.053 0.000 1.841 172 L HN 0.576 8.853 8.230 0.079 0.000 0.998 173 N N -5.768 112.956 118.700 0.042 0.000 2.901 173 N HA -0.380 nan 4.740 nan 0.000 0.248 173 N C -0.944 174.576 175.510 0.017 0.000 1.044 173 N CA 1.419 54.483 53.050 0.023 0.000 0.847 173 N CB -0.241 38.246 38.487 0.000 0.000 1.127 173 N HN -0.264 8.109 8.380 0.054 0.040 0.562 174 R N -1.724 118.806 120.500 0.051 0.000 2.459 174 R HA 0.218 nan 4.340 nan 0.000 0.281 174 R C 0.296 176.629 176.300 0.056 0.000 1.050 174 R CA -1.464 54.634 56.100 -0.004 0.000 1.055 174 R CB 0.582 30.869 30.300 -0.022 0.000 1.045 174 R HN -0.136 8.155 8.270 0.101 0.039 0.495 175 T N 2.270 116.812 114.554 -0.020 0.000 2.761 175 T HA -0.041 nan 4.350 nan 0.000 0.287 175 T C -0.377 174.419 174.700 0.159 0.000 0.931 175 T CA 0.694 62.816 62.100 0.037 0.000 1.164 175 T CB -0.333 68.522 68.868 -0.022 0.000 0.876 175 T HN 0.174 8.345 8.240 -0.115 0.000 0.534 176 V N 7.906 127.931 119.914 0.186 0.000 2.347 176 V HA 0.204 nan 4.120 nan 0.000 0.280 176 V C -0.021 176.158 176.094 0.142 0.000 1.021 176 V CA -0.920 61.515 62.300 0.225 0.000 0.847 176 V CB 0.635 32.567 31.823 0.181 0.000 0.990 176 V HN 0.338 8.611 8.190 0.139 0.000 0.444 177 T N 3.411 118.051 114.554 0.144 0.000 2.923 177 T HA 0.426 nan 4.350 nan 0.000 0.281 177 T C 0.406 175.152 174.700 0.078 0.000 0.995 177 T CA -2.005 60.153 62.100 0.097 0.000 0.985 177 T CB 2.552 71.477 68.868 0.095 0.000 1.114 177 T HN -0.250 8.106 8.240 0.194 0.000 0.548 178 D N -0.214 120.215 120.400 0.049 0.000 2.378 178 D HA -0.054 nan 4.640 nan 0.000 0.227 178 D C 0.530 176.840 176.300 0.018 0.000 1.012 178 D CA 2.103 56.117 54.000 0.025 0.000 0.905 178 D CB -0.625 40.178 40.800 0.005 0.000 0.895 178 D HN 0.321 8.717 8.370 0.043 0.000 0.532 179 N N -1.364 117.369 118.700 0.056 0.000 2.203 179 N HA 0.180 nan 4.740 nan 0.000 0.207 179 N C -1.403 174.188 175.510 0.135 0.000 1.130 179 N CA -0.558 52.539 53.050 0.080 0.000 0.861 179 N CB 1.415 39.992 38.487 0.149 0.000 1.005 179 N HN -0.593 7.750 8.380 0.081 0.086 0.507 180 M N -0.776 118.888 119.600 0.107 0.000 2.598 180 M HA 0.528 nan 4.480 nan 0.000 0.317 180 M C -2.012 174.318 176.300 0.049 0.000 1.201 180 M CA 0.060 55.419 55.300 0.098 0.000 0.971 180 M CB 2.840 35.509 32.600 0.116 0.000 1.657 180 M HN -0.503 7.768 8.290 0.086 0.071 0.470 181 L N -1.598 119.651 121.223 0.043 0.000 2.388 181 L HA 0.457 nan 4.340 nan 0.000 0.264 181 L C -2.097 174.783 176.870 0.017 0.000 0.998 181 L CA -1.435 53.422 54.840 0.027 0.000 0.817 181 L CB 4.615 46.705 42.059 0.052 0.000 1.338 181 L HN 0.266 8.447 8.230 0.048 0.077 0.414 182 c N 4.629 123.200 118.600 -0.048 0.000 2.379 182 c HA 0.904 nan 4.570 nan 0.000 0.323 182 c C -1.956 171.985 174.090 -0.248 0.000 1.262 182 c CA -1.186 55.046 56.329 -0.161 0.000 1.581 182 c CB 1.981 44.368 42.510 -0.205 0.000 2.221 182 c HN 0.737 8.937 8.230 -0.051 0.000 0.497 183 A N 4.128 126.749 122.820 -0.331 0.000 2.517 183 A HA 0.872 nan 4.320 nan 0.000 0.297 183 A C -2.505 174.910 177.584 -0.282 0.000 1.050 183 A CA -0.625 51.240 52.037 -0.287 0.000 0.694 183 A CB 3.250 22.099 19.000 -0.253 0.000 1.277 183 A HN 0.794 8.828 8.150 -0.193 0.000 0.400 184 G N 1.307 110.036 108.800 -0.118 0.000 2.667 184 G HA2 0.318 nan 3.960 nan 0.000 0.294 184 G HA3 0.318 nan 3.960 nan 0.000 0.294 184 G C -1.746 173.309 174.900 0.257 0.000 1.467 184 G CA 0.373 45.494 45.100 0.036 0.000 0.852 184 G HN -0.188 8.203 8.290 0.169 0.000 0.521 185 D N 1.694 122.205 120.400 0.186 0.000 1.392 185 D HA -0.314 nan 4.640 nan 0.000 0.319 185 D C 0.451 176.858 176.300 0.178 0.000 1.214 185 D CA 1.383 55.482 54.000 0.165 0.000 1.004 185 D CB 0.727 41.628 40.800 0.167 0.000 1.823 185 D HN -0.176 8.286 8.370 0.152 0.000 0.586 186 N N -1.016 117.659 118.700 -0.042 0.000 1.914 186 N HA -0.301 nan 4.740 nan 0.000 0.307 186 N C 0.345 175.838 175.510 -0.028 0.000 1.207 186 N CA 0.912 53.935 53.050 -0.045 0.000 0.818 186 N CB 0.313 38.748 38.487 -0.087 0.000 1.034 186 N HN 0.163 8.516 8.380 -0.045 0.000 0.488 187 L N 2.045 123.281 121.223 0.022 0.000 2.426 187 L HA -0.028 nan 4.340 nan 0.000 0.271 187 L C -0.341 176.573 176.870 0.074 0.000 1.169 187 L CA -0.365 54.534 54.840 0.098 0.000 0.836 187 L CB 0.627 42.739 42.059 0.088 0.000 1.112 187 L HN 0.328 8.568 8.230 0.015 0.000 0.465 188 H N -0.186 118.899 119.070 0.026 0.000 2.764 188 H HA 0.015 nan 4.556 nan 0.000 0.341 188 H C -1.137 174.206 175.328 0.025 0.000 1.072 188 H CA 0.563 56.624 56.048 0.021 0.000 1.444 188 H CB 1.173 30.962 29.762 0.045 0.000 1.458 188 H HN -0.120 8.614 8.280 0.457 -0.180 0.572 189 D N 0.462 120.915 120.400 0.088 0.000 2.783 189 D HA 0.157 nan 4.640 nan 0.000 0.253 189 D C -2.649 173.672 176.300 0.036 0.000 1.206 189 D CA -0.063 53.977 54.000 0.068 0.000 0.740 189 D CB 3.545 44.371 40.800 0.043 0.000 1.313 189 D HN -0.060 8.325 8.370 0.023 0.000 0.427 190 A N 0.105 122.951 122.820 0.043 0.000 2.296 190 A HA 0.554 nan 4.320 nan 0.000 0.264 190 A C -1.859 175.727 177.584 0.003 0.000 1.097 190 A CA -0.860 51.189 52.037 0.020 0.000 0.811 190 A CB 1.514 20.522 19.000 0.013 0.000 1.072 190 A HN 0.384 8.575 8.150 0.069 0.000 0.495 191 c N -2.808 115.796 118.600 0.007 0.000 3.336 191 c HA 0.300 nan 4.570 nan 0.000 0.339 191 c C -1.336 172.769 174.090 0.024 0.000 1.468 191 c CA -1.011 55.331 56.329 0.021 0.000 1.287 191 c CB 3.840 46.373 42.510 0.040 0.000 1.682 191 c HN 0.044 8.511 8.230 0.004 -0.235 0.451 192 Q N 1.776 121.606 119.800 0.051 0.000 2.264 192 Q HA -0.352 nan 4.340 nan 0.000 0.296 192 Q C 0.595 176.579 176.000 -0.025 0.000 1.103 192 Q CA 2.317 58.165 55.803 0.074 0.000 0.967 192 Q CB -0.741 28.079 28.738 0.137 0.000 1.090 192 Q HN 0.809 9.114 8.270 0.059 0.000 0.379 193 G N 4.817 113.570 108.800 -0.078 0.000 2.284 193 G HA2 -0.336 nan 3.960 nan 0.000 0.201 193 G HA3 -0.336 nan 3.960 nan 0.000 0.201 193 G C -0.008 174.869 174.900 -0.039 0.000 0.998 193 G CA 0.298 45.221 45.100 -0.295 0.000 0.651 193 G HN 0.754 9.057 8.290 0.022 0.000 0.489 194 D N 1.337 121.730 120.400 -0.012 0.000 2.333 194 D HA 0.091 nan 4.640 nan 0.000 0.208 194 D C 0.199 176.522 176.300 0.037 0.000 0.984 194 D CA 1.077 55.094 54.000 0.028 0.000 0.873 194 D CB 0.440 41.245 40.800 0.008 0.000 0.935 194 D HN 0.306 8.600 8.370 -0.019 0.066 0.521 195 S N -0.597 115.129 115.700 0.043 0.000 2.573 195 S HA -0.439 nan 4.470 nan 0.000 0.297 195 S C 1.079 175.634 174.600 -0.076 0.000 1.280 195 S CA 2.788 61.010 58.200 0.036 0.000 1.061 195 S CB 0.079 63.390 63.200 0.185 0.000 0.812 195 S HN -0.382 7.925 8.310 0.057 0.038 0.500 196 G N 4.270 113.011 108.800 -0.098 0.000 2.225 196 G HA2 -0.404 nan 3.960 nan 0.000 0.254 196 G HA3 -0.404 nan 3.960 nan 0.000 0.254 196 G C -0.251 174.653 174.900 0.008 0.000 0.988 196 G CA 0.066 45.109 45.100 -0.096 0.000 0.625 196 G HN 0.589 8.840 8.290 -0.066 0.000 0.527 197 G N 1.970 110.793 108.800 0.039 0.000 2.599 197 G HA2 0.134 nan 3.960 nan 0.000 0.264 197 G HA3 0.134 nan 3.960 nan 0.000 0.264 197 G C -2.537 172.422 174.900 0.098 0.000 1.200 197 G CA -1.916 43.233 45.100 0.081 0.000 0.896 197 G HN -0.176 8.040 8.290 0.028 0.091 0.536 198 P HA 0.457 nan 4.420 nan 0.000 0.284 198 P C -2.127 175.202 177.300 0.048 0.000 1.258 198 P CA -0.739 62.410 63.100 0.083 0.000 0.824 198 P CB 1.553 33.318 31.700 0.108 0.000 1.038 199 L N 2.130 123.347 121.223 -0.011 0.000 2.417 199 L HA 0.520 nan 4.340 nan 0.000 0.259 199 L C -2.085 174.706 176.870 -0.131 0.000 1.023 199 L CA -0.843 53.929 54.840 -0.113 0.000 0.901 199 L CB 1.298 43.189 42.059 -0.280 0.000 1.227 199 L HN -0.376 7.848 8.230 -0.010 0.000 0.454 200 V N 1.643 121.490 119.914 -0.111 0.000 2.472 200 V HA 0.755 nan 4.120 nan 0.000 0.290 200 V C -1.347 174.693 176.094 -0.090 0.000 1.037 200 V CA -3.145 59.070 62.300 -0.142 0.000 0.908 200 V CB 1.243 32.923 31.823 -0.238 0.000 0.985 200 V HN 0.529 8.676 8.190 -0.072 0.000 0.454 201 c N 5.151 123.693 118.600 -0.098 0.000 2.529 201 c HA 0.568 nan 4.570 nan 0.000 0.329 201 c C -1.419 172.641 174.090 -0.051 0.000 1.194 201 c CA -1.555 54.740 56.329 -0.056 0.000 1.779 201 c CB 2.752 45.225 42.510 -0.061 0.000 2.322 201 c HN 0.707 8.861 8.230 -0.126 0.000 0.500 202 L N 0.990 122.203 121.223 -0.017 0.000 2.313 202 L HA 0.387 nan 4.340 nan 0.000 0.282 202 L C -1.338 175.520 176.870 -0.020 0.000 1.092 202 L CA 0.151 54.984 54.840 -0.012 0.000 0.831 202 L CB 0.029 42.097 42.059 0.015 0.000 1.159 202 L HN 0.394 8.623 8.230 -0.001 0.000 0.442 203 N N 7.256 125.938 118.700 -0.030 0.000 2.371 203 N HA 0.160 nan 4.740 nan 0.000 0.291 203 N C -0.976 174.522 175.510 -0.020 0.000 1.053 203 N CA -0.161 52.873 53.050 -0.027 0.000 0.870 203 N CB 2.318 40.782 38.487 -0.039 0.000 1.503 203 N HN 0.778 9.135 8.380 -0.038 0.000 0.485 204 D N 6.053 126.446 120.400 -0.012 0.000 2.686 204 D HA -0.355 nan 4.640 nan 0.000 0.235 204 D C 0.014 176.313 176.300 -0.002 0.000 1.160 204 D CA 1.362 55.358 54.000 -0.007 0.000 0.645 204 D CB -1.265 39.529 40.800 -0.009 0.000 1.039 204 D HN 0.682 9.045 8.370 -0.011 0.000 0.423 205 G N -5.381 103.420 108.800 0.002 0.000 2.245 205 G HA2 -0.402 nan 3.960 nan 0.000 0.264 205 G HA3 -0.402 nan 3.960 nan 0.000 0.264 205 G C -0.881 174.027 174.900 0.014 0.000 0.985 205 G CA 0.156 45.262 45.100 0.010 0.000 0.625 205 G HN 0.127 8.418 8.290 0.001 0.000 0.536 206 R N -0.147 120.353 120.500 -0.001 0.000 2.778 206 R HA 0.333 nan 4.340 nan 0.000 0.277 206 R C -1.059 175.211 176.300 -0.049 0.000 0.977 206 R CA -2.067 54.028 56.100 -0.008 0.000 0.950 206 R CB 2.343 32.635 30.300 -0.013 0.000 1.165 206 R HN -0.017 8.071 8.270 -0.010 0.176 0.474 207 M N 1.485 121.033 119.600 -0.088 0.000 2.220 207 M HA 0.190 nan 4.480 nan 0.000 0.343 207 M C -0.456 175.665 176.300 -0.298 0.000 1.470 207 M CA -1.546 53.632 55.300 -0.204 0.000 1.161 207 M CB -1.022 31.376 32.600 -0.337 0.000 1.737 207 M HN 0.417 8.681 8.290 -0.043 0.000 0.464 208 T N 6.217 120.644 114.554 -0.212 0.000 2.824 208 T HA 0.593 nan 4.350 nan 0.000 0.280 208 T C -1.599 172.980 174.700 -0.202 0.000 0.995 208 T CA -0.495 61.493 62.100 -0.187 0.000 1.009 208 T CB 1.678 70.481 68.868 -0.109 0.000 0.955 208 T HN 0.943 9.089 8.240 -0.158 0.000 0.452 209 L N 5.917 127.026 121.223 -0.189 0.000 2.380 209 L HA 0.132 nan 4.340 nan 0.000 0.273 209 L C -1.206 175.610 176.870 -0.090 0.000 1.138 209 L CA 0.829 55.580 54.840 -0.149 0.000 0.832 209 L CB 0.885 42.880 42.059 -0.106 0.000 1.124 209 L HN 0.168 8.293 8.230 -0.175 0.000 0.454 210 V N 5.158 125.021 119.914 -0.084 0.000 3.359 210 V HA 0.394 nan 4.120 nan 0.000 0.245 210 V C -1.113 174.962 176.094 -0.032 0.000 1.247 210 V CA 0.377 62.636 62.300 -0.068 0.000 1.145 210 V CB 2.422 34.182 31.823 -0.104 0.000 0.906 210 V HN 0.770 8.899 8.190 -0.101 0.000 0.464 211 G N -3.541 105.246 108.800 -0.022 0.000 2.677 211 G HA2 0.586 nan 3.960 nan 0.000 0.291 211 G HA3 0.586 nan 3.960 nan 0.000 0.291 211 G C -3.455 171.527 174.900 0.135 0.000 1.435 211 G CA -0.124 45.017 45.100 0.070 0.000 0.826 211 G HN -0.765 7.494 8.290 -0.052 0.000 0.491 212 I N -0.280 120.397 120.570 0.177 0.000 2.378 212 I HA 0.406 nan 4.170 nan 0.000 0.291 212 I C 0.006 176.216 176.117 0.156 0.000 0.992 212 I CA -1.358 60.026 61.300 0.140 0.000 1.154 212 I CB 2.198 40.229 38.000 0.051 0.000 1.315 212 I HN -0.461 7.927 8.210 0.173 -0.074 0.448 213 I N 8.416 129.068 120.570 0.138 0.000 2.872 213 I HA -0.402 nan 4.170 nan 0.000 0.287 213 I C -0.185 175.900 176.117 -0.054 0.000 1.197 213 I CA 2.097 63.348 61.300 -0.082 0.000 1.390 213 I CB -1.542 36.453 38.000 -0.008 0.000 1.400 213 I HN 0.455 8.759 8.210 0.157 0.000 0.544 214 S N 8.728 124.357 115.700 -0.119 0.000 2.559 214 S HA 0.393 nan 4.470 nan 0.000 0.212 214 S C -0.947 173.895 174.600 0.404 0.000 0.994 214 S CA 1.416 59.736 58.200 0.200 0.000 0.903 214 S CB 1.920 65.255 63.200 0.225 0.000 0.861 214 S HN 0.114 8.176 8.310 -0.412 0.000 0.601 215 W N -0.912 120.391 121.300 0.007 0.000 2.923 215 W HA 0.315 nan 4.660 nan 0.000 0.373 215 W C -2.788 173.651 176.519 -0.132 0.000 1.205 215 W CA 0.041 57.363 57.345 -0.039 0.000 1.180 215 W CB 1.853 31.276 29.460 -0.062 0.000 1.477 215 W HN -0.536 7.434 8.180 -0.350 0.000 0.581 216 G N -1.756 107.206 108.800 0.270 0.000 2.349 216 G HA2 0.224 nan 3.960 nan 0.000 0.294 216 G HA3 0.224 nan 3.960 nan 0.000 0.294 216 G C -1.626 173.404 174.900 0.216 0.000 1.380 216 G CA -0.330 44.791 45.100 0.034 0.000 0.811 216 G HN -0.260 8.320 8.290 0.482 0.000 0.519 220 c N 1.291 119.903 118.600 0.021 0.000 3.104 220 c HA 0.194 nan 4.570 nan 0.000 0.206 220 c C -1.480 172.622 174.090 0.020 0.000 1.429 220 c CA -1.308 55.032 56.329 0.018 0.000 1.105 220 c CB -1.003 41.522 42.510 0.024 0.000 1.904 220 c HN 0.185 8.429 8.230 0.023 0.000 0.626 221 Q N 0.108 119.930 119.800 0.037 0.000 2.960 221 Q HA 0.040 nan 4.340 nan 0.000 0.206 221 Q C -1.968 174.066 176.000 0.056 0.000 0.959 221 Q CA 0.330 56.157 55.803 0.041 0.000 1.181 221 Q CB 2.814 31.574 28.738 0.037 0.000 1.778 221 Q HN -0.030 8.259 8.270 0.032 0.000 0.567 222 K N 6.500 126.934 120.400 0.057 0.000 2.489 222 K HA -0.229 nan 4.320 nan 0.000 0.278 222 K C -0.621 176.030 176.600 0.086 0.000 1.000 222 K CA 1.724 58.052 56.287 0.069 0.000 1.012 222 K CB 0.018 32.551 32.500 0.054 0.000 0.903 222 K HN 0.383 8.661 8.250 0.047 0.000 0.485 223 D N -1.508 118.962 120.400 0.117 0.000 2.978 223 D HA -0.381 nan 4.640 nan 0.000 0.205 223 D C -0.790 175.611 176.300 0.168 0.000 1.093 223 D CA 1.161 55.251 54.000 0.150 0.000 1.006 223 D CB -1.158 39.714 40.800 0.120 0.000 1.116 223 D HN 0.421 8.866 8.370 0.124 0.000 0.419 224 V N 0.481 120.469 119.914 0.124 0.000 2.376 224 V HA 0.407 nan 4.120 nan 0.000 0.287 224 V C -2.438 173.660 176.094 0.007 0.000 1.015 224 V CA -3.209 59.139 62.300 0.080 0.000 0.834 224 V CB 0.823 32.677 31.823 0.053 0.000 1.001 224 V HN -0.524 7.664 8.190 0.107 0.066 0.428 225 P HA 0.268 nan 4.420 nan 0.000 0.279 225 P C -1.139 175.991 177.300 -0.284 0.000 1.282 225 P CA -1.025 61.869 63.100 -0.343 0.000 0.788 225 P CB 1.599 32.773 31.700 -0.877 0.000 1.139 226 G N -3.273 105.364 108.800 -0.272 0.000 2.400 226 G HA2 0.456 nan 3.960 nan 0.000 0.333 226 G HA3 0.456 nan 3.960 nan 0.000 0.333 226 G C -1.354 173.291 174.900 -0.425 0.000 1.143 226 G CA -1.459 43.445 45.100 -0.327 0.000 0.914 226 G HN -0.053 7.975 8.290 -0.247 0.114 0.480 227 V N 2.913 122.357 119.914 -0.783 0.000 2.481 227 V HA 0.616 nan 4.120 nan 0.000 0.286 227 V C -1.088 174.572 176.094 -0.723 0.000 1.042 227 V CA -0.976 60.882 62.300 -0.738 0.000 0.928 227 V CB 0.278 31.323 31.823 -1.298 0.000 0.986 227 V HN 0.270 7.908 8.190 -0.920 0.000 0.462 228 Y N 4.324 124.501 120.300 -0.205 0.000 2.477 228 Y HA 0.365 nan 4.550 nan 0.000 0.347 228 Y C -0.401 175.488 175.900 -0.019 0.000 0.981 228 Y CA -2.225 55.823 58.100 -0.087 0.000 1.033 228 Y CB 3.842 42.253 38.460 -0.082 0.000 1.245 228 Y HN 0.880 9.070 8.280 0.038 0.112 0.455 229 T N 4.411 119.058 114.554 0.154 0.000 2.901 229 T HA -0.054 nan 4.350 nan 0.000 0.301 229 T C -0.165 174.642 174.700 0.177 0.000 1.012 229 T CA 0.727 62.920 62.100 0.155 0.000 1.135 229 T CB -0.120 68.789 68.868 0.069 0.000 0.936 229 T HN 0.329 8.649 8.240 0.133 0.000 0.539 230 K N 6.697 127.216 120.400 0.197 0.000 2.278 230 K HA -0.023 nan 4.320 nan 0.000 0.289 230 K C 1.022 177.741 176.600 0.197 0.000 1.080 230 K CA 0.114 56.479 56.287 0.130 0.000 0.934 230 K CB -0.253 32.275 32.500 0.047 0.000 1.093 230 K HN 0.400 8.678 8.250 0.223 0.105 0.459 231 V N 4.228 124.236 119.914 0.158 0.000 2.490 231 V HA -0.393 nan 4.120 nan 0.000 0.250 231 V C 2.068 178.245 176.094 0.139 0.000 1.061 231 V CA 3.847 66.259 62.300 0.187 0.000 1.064 231 V CB -0.880 31.008 31.823 0.108 0.000 0.670 231 V HN -0.139 8.115 8.190 0.105 0.000 0.461 232 T N -2.696 111.890 114.554 0.053 0.000 2.759 232 T HA -0.338 nan 4.350 nan 0.000 0.269 232 T C 2.091 176.764 174.700 -0.045 0.000 1.042 232 T CA 3.584 65.688 62.100 0.005 0.000 1.140 232 T CB -0.663 68.193 68.868 -0.019 0.000 0.864 232 T HN 0.429 8.678 8.240 0.042 0.017 0.455 233 N N 1.676 120.294 118.700 -0.135 0.000 2.381 233 N HA -0.181 nan 4.740 nan 0.000 0.182 233 N C 0.504 175.692 175.510 -0.537 0.000 1.025 233 N CA 2.278 55.101 53.050 -0.379 0.000 0.888 233 N CB 0.069 38.208 38.487 -0.580 0.000 0.965 233 N HN -0.277 7.948 8.380 -0.084 0.104 0.438 234 Y N -4.093 116.243 120.300 0.060 0.000 2.636 234 Y HA 0.159 nan 4.550 nan 0.000 0.260 234 Y C -0.020 175.996 175.900 0.193 0.000 1.177 234 Y CA -1.304 56.886 58.100 0.150 0.000 1.209 234 Y CB -0.268 38.266 38.460 0.123 0.000 1.166 234 Y HN -0.430 7.708 8.280 0.049 0.171 0.531 235 L N 1.145 122.473 121.223 0.175 0.000 2.042 235 L HA -0.505 nan 4.340 nan 0.000 0.210 235 L C 1.639 178.574 176.870 0.110 0.000 1.076 235 L CA 3.938 58.850 54.840 0.119 0.000 0.749 235 L CB -0.691 41.399 42.059 0.051 0.000 0.893 235 L HN -0.853 7.265 8.230 0.091 0.166 0.432 236 D N -2.381 118.087 120.400 0.113 0.000 2.117 236 D HA -0.267 nan 4.640 nan 0.000 0.198 236 D C 1.875 178.254 176.300 0.132 0.000 0.982 236 D CA 3.405 57.459 54.000 0.091 0.000 0.828 236 D CB -0.473 40.374 40.800 0.079 0.000 0.967 236 D HN 0.064 8.494 8.370 0.100 0.000 0.464 237 W N 0.978 122.329 121.300 0.085 0.000 2.317 237 W HA -0.370 nan 4.660 nan 0.000 0.318 237 W C 1.688 178.226 176.519 0.032 0.000 1.227 237 W CA 3.389 60.802 57.345 0.115 0.000 1.269 237 W CB 0.050 29.692 29.460 0.303 0.000 1.155 237 W HN -0.478 7.957 8.180 0.425 0.000 0.484 238 I N -1.206 119.414 120.570 0.085 0.000 2.069 238 I HA -0.759 nan 4.170 nan 0.000 0.237 238 I C 2.014 177.914 176.117 -0.362 0.000 1.053 238 I CA 4.299 65.474 61.300 -0.208 0.000 1.311 238 I CB -0.499 37.514 38.000 0.021 0.000 1.030 238 I HN 0.139 8.593 8.210 0.408 0.000 0.398 239 R N -1.198 119.181 120.500 -0.201 0.000 2.140 239 R HA -0.390 nan 4.340 nan 0.000 0.250 239 R C 2.207 178.343 176.300 -0.273 0.000 1.150 239 R CA 2.747 58.721 56.100 -0.211 0.000 0.966 239 R CB -0.683 29.550 30.300 -0.112 0.000 0.869 239 R HN -0.507 7.709 8.270 -0.090 0.000 0.445 240 D N -2.805 117.432 120.400 -0.271 0.000 2.149 240 D HA -0.108 nan 4.640 nan 0.000 0.201 240 D C 1.200 177.267 176.300 -0.387 0.000 0.972 240 D CA 2.931 56.768 54.000 -0.272 0.000 0.835 240 D CB 0.056 40.745 40.800 -0.186 0.000 0.966 240 D HN -0.168 8.063 8.370 -0.223 0.005 0.476 241 N N -1.305 117.023 118.700 -0.621 0.000 2.446 241 N HA -0.122 nan 4.740 nan 0.000 0.179 241 N C 0.904 175.994 175.510 -0.700 0.000 1.054 241 N CA 1.276 53.919 53.050 -0.678 0.000 0.905 241 N CB 0.803 38.653 38.487 -1.063 0.000 0.973 241 N HN -0.225 7.636 8.380 -0.725 0.083 0.448 242 M N 1.274 120.345 119.600 -0.882 0.000 2.922 242 M HA -0.144 nan 4.480 nan 0.000 0.294 242 M C -1.044 174.916 176.300 -0.567 0.000 1.556 242 M CA 1.359 55.859 55.300 -1.333 0.000 1.568 242 M CB -0.990 30.844 32.600 -1.276 0.000 1.462 242 M HN -0.520 7.311 8.290 -0.764 0.000 0.489 243 R N 2.899 123.289 120.500 -0.183 0.000 2.562 243 R HA 0.534 nan 4.340 nan 0.000 0.298 243 R C -2.229 174.260 176.300 0.314 0.000 0.961 243 R CA -3.758 52.380 56.100 0.064 0.000 0.881 243 R CB 0.242 30.544 30.300 0.003 0.000 1.159 243 R HN -0.163 7.981 8.270 -0.178 0.019 0.450 244 P HA 0.000 nan 4.420 nan 0.000 0.216 244 P CA 0.000 63.196 63.100 0.160 0.000 0.800 244 P CB 0.000 31.758 31.700 0.097 0.000 0.726