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 1jh5_1_H DATA FIRST_RESID 1 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR CIQNMPETLP DATA SEQUENCE NNSCYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.095 176.094 0.001 0.000 1.182 1 V CA 0.000 62.300 62.300 0.000 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 T N -0.603 113.955 114.554 0.007 0.000 2.938 2 T HA 0.703 5.054 4.350 0.000 0.000 0.285 2 T C -0.814 173.895 174.700 0.015 0.000 1.028 2 T CA -0.555 61.552 62.100 0.012 0.000 1.005 2 T CB 2.134 71.014 68.868 0.021 0.000 1.157 2 T HN 0.326 nan 8.240 nan 0.000 0.550 3 Q N 1.496 121.311 119.800 0.026 0.000 2.425 3 Q HA 0.314 4.654 4.340 0.000 0.000 0.254 3 Q C -1.097 174.946 176.000 0.071 0.000 1.032 3 Q CA -0.908 54.915 55.803 0.034 0.000 0.798 3 Q CB 1.044 29.802 28.738 0.033 0.000 1.210 3 Q HN 0.581 nan 8.270 nan 0.000 0.491 4 D N 2.125 122.567 120.400 0.070 0.000 2.423 4 D HA 0.142 4.782 4.640 0.000 0.000 0.238 4 D C -0.155 176.227 176.300 0.138 0.000 1.142 4 D CA 0.208 54.269 54.000 0.102 0.000 0.884 4 D CB 0.700 41.559 40.800 0.099 0.000 1.199 4 D HN 0.567 nan 8.370 nan 0.000 0.438 5 C N 0.847 120.230 119.300 0.139 0.000 3.171 5 C HA 0.785 5.245 4.460 0.000 0.000 0.336 5 C C -0.773 174.152 174.990 -0.109 0.000 1.198 5 C CA -1.164 57.921 59.018 0.113 0.000 1.319 5 C CB 0.186 28.084 27.740 0.263 0.000 1.682 5 C HN 0.651 nan 8.230 nan 0.000 0.497 6 L N 1.679 122.738 121.223 -0.272 0.000 2.436 6 L HA 0.730 5.070 4.340 0.000 0.000 0.268 6 L C -0.886 175.628 176.870 -0.593 0.000 0.974 6 L CA -0.027 54.511 54.840 -0.503 0.000 0.826 6 L CB 1.890 43.757 42.059 -0.320 0.000 1.291 6 L HN 0.984 nan 8.230 nan 0.000 0.406 7 Q N 3.412 122.752 119.800 -0.767 0.000 2.375 7 Q HA 0.589 4.929 4.340 0.000 0.000 0.271 7 Q C -1.926 173.887 176.000 -0.311 0.000 1.074 7 Q CA -0.791 54.729 55.803 -0.472 0.000 0.808 7 Q CB 2.175 30.745 28.738 -0.280 0.000 1.327 7 Q HN 0.561 nan 8.270 nan 0.000 0.441 8 L N 3.367 124.423 121.223 -0.279 0.000 2.333 8 L HA 0.623 4.963 4.340 0.000 0.000 0.269 8 L C -0.567 176.315 176.870 0.020 0.000 1.010 8 L CA -0.553 54.171 54.840 -0.194 0.000 0.818 8 L CB 1.848 43.595 42.059 -0.521 0.000 1.306 8 L HN 0.689 nan 8.230 nan 0.000 0.430 9 I N 0.839 121.568 120.570 0.265 0.000 2.608 9 I HA 0.550 4.720 4.170 0.000 0.000 0.295 9 I C -0.032 176.435 176.117 0.583 0.000 1.049 9 I CA -1.054 60.492 61.300 0.410 0.000 1.063 9 I CB 2.145 40.304 38.000 0.265 0.000 1.248 9 I HN 0.689 nan 8.210 nan 0.000 0.424 10 A N 3.134 126.258 122.820 0.507 0.000 2.520 10 A HA 0.054 4.374 4.320 0.000 0.000 0.245 10 A C -0.204 177.454 177.584 0.122 0.000 1.072 10 A CA 0.155 52.314 52.037 0.204 0.000 0.761 10 A CB -0.127 18.902 19.000 0.049 0.000 1.004 10 A HN 0.703 nan 8.150 nan 0.000 0.499 11 D N 2.263 122.690 120.400 0.044 0.000 2.468 11 D HA 0.210 4.850 4.640 0.000 0.000 0.218 11 D C 1.170 177.467 176.300 -0.005 0.000 1.155 11 D CA 0.420 54.443 54.000 0.039 0.000 0.924 11 D CB 0.135 40.957 40.800 0.037 0.000 1.029 11 D HN 0.420 nan 8.370 nan 0.000 0.515 12 S N 2.264 117.970 115.700 0.010 0.000 2.889 12 S HA -0.055 4.415 4.470 0.000 0.000 0.235 12 S C 0.722 175.320 174.600 -0.004 0.000 0.978 12 S CA 0.158 58.355 58.200 -0.004 0.000 1.010 12 S CB -0.210 62.996 63.200 0.010 0.000 0.799 12 S HN 0.593 nan 8.310 nan 0.000 0.534 13 E N 0.738 120.936 120.200 -0.003 0.000 2.876 13 E HA 0.128 4.478 4.350 0.000 0.000 0.208 13 E C -0.522 176.073 176.600 -0.008 0.000 0.981 13 E CA -0.066 56.332 56.400 -0.002 0.000 1.174 13 E CB 1.166 30.872 29.700 0.009 0.000 1.047 13 E HN 0.720 nan 8.360 nan 0.000 0.477 14 T N -2.190 112.352 114.554 -0.020 0.000 2.894 14 T HA 0.478 4.828 4.350 0.000 0.000 0.309 14 T C -3.013 171.664 174.700 -0.039 0.000 1.208 14 T CA -2.092 59.993 62.100 -0.025 0.000 1.016 14 T CB 1.843 70.696 68.868 -0.024 0.000 1.192 14 T HN -0.273 nan 8.240 nan 0.000 0.491 15 P HA 0.225 nan 4.420 nan 0.000 0.269 15 P C 0.235 177.505 177.300 -0.051 0.000 1.209 15 P CA -0.199 62.880 63.100 -0.035 0.000 0.776 15 P CB 0.165 31.851 31.700 -0.023 0.000 0.876 16 T N 0.859 115.379 114.554 -0.057 0.000 2.769 16 T HA 0.259 4.610 4.350 0.000 0.000 0.293 16 T C 0.566 175.252 174.700 -0.022 0.000 0.931 16 T CA -0.571 61.486 62.100 -0.072 0.000 1.139 16 T CB -0.660 68.158 68.868 -0.082 0.000 0.881 16 T HN 0.167 nan 8.240 nan 0.000 0.532 17 I N 2.772 123.338 120.570 -0.006 0.000 2.826 17 I HA -0.006 4.165 4.170 0.000 0.000 0.295 17 I C 0.756 176.953 176.117 0.135 0.000 1.213 17 I CA 0.307 61.634 61.300 0.045 0.000 1.436 17 I CB 0.217 38.234 38.000 0.028 0.000 1.348 17 I HN 0.628 nan 8.210 nan 0.000 0.570 18 Q N 6.712 126.571 119.800 0.099 0.000 2.316 18 Q HA 0.592 4.932 4.340 0.000 0.000 0.264 18 Q C -0.883 175.193 176.000 0.127 0.000 0.987 18 Q CA -0.636 55.246 55.803 0.132 0.000 0.852 18 Q CB 1.779 30.559 28.738 0.070 0.000 1.287 18 Q HN 0.505 nan 8.270 nan 0.000 0.448 19 K N 1.223 121.745 120.400 0.203 0.000 2.584 19 K HA 0.445 4.765 4.320 0.000 0.000 0.260 19 K C -0.485 176.205 176.600 0.150 0.000 0.949 19 K CA 0.175 56.538 56.287 0.127 0.000 0.888 19 K CB 0.811 33.325 32.500 0.025 0.000 1.330 19 K HN 0.691 nan 8.250 nan 0.000 0.432 20 G N 3.235 112.056 108.800 0.036 0.000 2.323 20 G HA2 -0.336 3.624 3.960 0.000 0.000 0.292 20 G HA3 -0.336 3.624 3.960 0.000 0.000 0.292 20 G C 0.174 175.058 174.900 -0.025 0.000 1.040 20 G CA 1.371 46.443 45.100 -0.046 0.000 0.942 20 G HN 2.069 nan 8.290 nan 0.000 0.506 21 S N -3.486 112.260 115.700 0.076 0.000 3.581 21 S HA -0.272 4.198 4.470 0.000 0.000 0.354 21 S C 0.117 174.917 174.600 0.333 0.000 1.059 21 S CA 1.659 59.942 58.200 0.138 0.000 1.060 21 S CB -2.013 61.243 63.200 0.092 0.000 0.908 21 S HN 1.687 nan 8.310 nan 0.000 0.475 22 Y N 0.334 120.660 120.300 0.043 0.000 2.499 22 Y HA 0.638 5.188 4.550 0.000 0.000 0.347 22 Y C 0.597 176.448 175.900 -0.082 0.000 0.987 22 Y CA -1.324 56.739 58.100 -0.062 0.000 1.044 22 Y CB 2.324 40.760 38.460 -0.040 0.000 1.245 22 Y HN 0.315 nan 8.280 nan 0.000 0.461 23 T N 4.138 118.578 114.554 -0.189 0.000 2.794 23 T HA 0.573 4.923 4.350 0.000 0.000 0.280 23 T C -1.068 173.386 174.700 -0.409 0.000 0.987 23 T CA -0.405 61.605 62.100 -0.150 0.000 0.993 23 T CB 0.166 68.957 68.868 -0.128 0.000 0.939 23 T HN 0.190 nan 8.240 nan 0.000 0.449 24 F N 1.652 121.547 119.950 -0.091 0.000 2.449 24 F HA 0.438 4.965 4.527 0.000 0.000 0.342 24 F C 0.245 175.862 175.800 -0.304 0.000 1.127 24 F CA -1.195 56.710 58.000 -0.158 0.000 0.975 24 F CB 1.220 40.164 39.000 -0.094 0.000 1.146 24 F HN 0.224 nan 8.300 nan 0.000 0.444 25 V N 5.089 124.772 119.914 -0.384 0.000 2.585 25 V HA 0.095 4.216 4.120 0.000 0.000 0.296 25 V C -2.093 173.453 176.094 -0.914 0.000 1.035 25 V CA -1.299 60.559 62.300 -0.737 0.000 1.084 25 V CB 0.437 31.523 31.823 -1.227 0.000 0.953 25 V HN 0.479 nan 8.190 nan 0.000 0.483 26 P HA 0.166 nan 4.420 nan 0.000 0.280 26 P C -0.784 176.296 177.300 -0.368 0.000 1.300 26 P CA -0.137 62.740 63.100 -0.371 0.000 0.785 26 P CB 0.235 31.823 31.700 -0.187 0.000 0.874 27 W N 4.011 125.335 121.300 0.040 0.000 2.253 27 W HA 0.550 5.210 4.660 0.000 0.000 0.348 27 W C -0.193 176.352 176.519 0.044 0.000 1.229 27 W CA -0.720 56.656 57.345 0.052 0.000 1.335 27 W CB 0.663 30.171 29.460 0.079 0.000 1.165 27 W HN 0.139 nan 8.180 nan 0.000 0.631 28 L N 2.337 123.797 121.223 0.396 0.000 2.543 28 L HA 0.363 4.703 4.340 0.000 0.000 0.265 28 L C -1.071 175.901 176.870 0.171 0.000 0.945 28 L CA -0.953 54.017 54.840 0.217 0.000 0.869 28 L CB 1.381 43.543 42.059 0.171 0.000 1.294 28 L HN 0.323 nan 8.230 nan 0.000 0.405 29 L N 2.961 124.247 121.223 0.104 0.000 2.601 29 L HA 0.147 4.488 4.340 0.000 0.000 0.277 29 L C 1.159 178.071 176.870 0.070 0.000 1.219 29 L CA 1.299 56.168 54.840 0.049 0.000 0.915 29 L CB 0.944 43.021 42.059 0.029 0.000 1.160 29 L HN 0.874 nan 8.230 nan 0.000 0.494 30 S N 5.002 120.731 115.700 0.048 0.000 2.371 30 S HA 0.254 4.724 4.470 0.000 0.000 0.219 30 S C 0.030 174.761 174.600 0.218 0.000 1.040 30 S CA 0.552 58.830 58.200 0.130 0.000 0.958 30 S CB -0.020 63.267 63.200 0.146 0.000 0.860 30 S HN 0.690 nan 8.310 nan 0.000 0.487 31 F N 0.040 119.999 119.950 0.016 0.000 2.725 31 F HA 0.677 5.204 4.527 0.000 0.000 0.309 31 F C -1.356 174.448 175.800 0.006 0.000 1.132 31 F CA -1.159 56.849 58.000 0.012 0.000 0.957 31 F CB 1.093 40.100 39.000 0.012 0.000 1.286 31 F HN -0.005 nan 8.300 nan 0.000 0.440 32 K N 3.196 123.631 120.400 0.058 0.000 2.471 32 K HA 0.626 4.946 4.320 0.000 0.000 0.252 32 K C -1.817 174.880 176.600 0.163 0.000 0.938 32 K CA -0.809 55.443 56.287 -0.058 0.000 0.796 32 K CB 2.085 34.557 32.500 -0.047 0.000 1.161 32 K HN 1.029 nan 8.250 nan 0.000 0.425 33 R N 3.140 123.740 120.500 0.167 0.000 2.476 33 R HA 0.534 4.874 4.340 0.000 0.000 0.305 33 R C -0.412 175.957 176.300 0.116 0.000 0.965 33 R CA 0.391 56.612 56.100 0.201 0.000 0.867 33 R CB 1.460 31.958 30.300 0.330 0.000 1.176 33 R HN 0.923 nan 8.270 nan 0.000 0.447 34 G N 1.536 110.386 108.800 0.084 0.000 2.587 34 G HA2 -0.276 3.684 3.960 0.000 0.000 0.212 34 G HA3 -0.276 3.684 3.960 0.000 0.000 0.212 34 G C 0.126 175.055 174.900 0.049 0.000 1.327 34 G CA -0.049 45.089 45.100 0.064 0.000 0.898 34 G HN 0.834 nan 8.290 nan 0.000 0.551 35 S N -1.665 114.064 115.700 0.048 0.000 2.593 35 S HA 0.546 5.016 4.470 0.000 0.000 0.235 35 S C 2.311 176.939 174.600 0.047 0.000 1.059 35 S CA 1.268 59.492 58.200 0.039 0.000 0.953 35 S CB 0.521 63.742 63.200 0.035 0.000 0.897 35 S HN 2.206 nan 8.310 nan 0.000 0.507 36 A N 1.341 124.208 122.820 0.079 0.000 2.125 36 A HA 0.375 4.695 4.320 0.000 0.000 0.219 36 A C 0.715 178.357 177.584 0.097 0.000 1.156 36 A CA 0.719 52.833 52.037 0.128 0.000 0.671 36 A CB -0.458 18.674 19.000 0.220 0.000 0.794 36 A HN 0.578 nan 8.150 nan 0.000 0.459 37 L N -1.392 119.854 121.223 0.038 0.000 2.388 37 L HA 0.613 4.953 4.340 0.000 0.000 0.264 37 L C -0.558 176.272 176.870 -0.066 0.000 0.998 37 L CA -0.576 54.236 54.840 -0.046 0.000 0.817 37 L CB 2.308 44.323 42.059 -0.073 0.000 1.338 37 L HN 0.176 nan 8.230 nan 0.000 0.414 38 E N 0.394 120.539 120.200 -0.092 0.000 2.433 38 E HA 0.389 4.739 4.350 0.000 0.000 0.278 38 E C -1.576 174.973 176.600 -0.086 0.000 0.976 38 E CA -0.909 55.447 56.400 -0.075 0.000 0.793 38 E CB 2.710 32.382 29.700 -0.047 0.000 1.311 38 E HN 0.500 nan 8.360 nan 0.000 0.460 39 E N 1.351 121.515 120.200 -0.060 0.000 2.277 39 E HA 0.395 4.746 4.350 0.000 0.000 0.274 39 E C -0.626 175.965 176.600 -0.015 0.000 1.022 39 E CA -0.494 55.883 56.400 -0.037 0.000 0.853 39 E CB 1.416 31.109 29.700 -0.011 0.000 1.086 39 E HN 0.109 nan 8.360 nan 0.000 0.397 40 K N 2.688 123.090 120.400 0.003 0.000 2.707 40 K HA 0.051 4.371 4.320 0.000 0.000 0.283 40 K C -1.301 175.311 176.600 0.021 0.000 1.105 40 K CA -0.256 56.033 56.287 0.004 0.000 1.018 40 K CB 0.528 33.019 32.500 -0.014 0.000 1.315 40 K HN 0.648 nan 8.250 nan 0.000 0.495 41 E N 3.098 123.312 120.200 0.024 0.000 2.230 41 E HA -0.341 4.009 4.350 0.000 0.000 0.206 41 E C -0.339 176.294 176.600 0.054 0.000 1.309 41 E CA 0.820 57.233 56.400 0.022 0.000 0.697 41 E CB -1.290 28.406 29.700 -0.007 0.000 1.146 41 E HN 0.931 nan 8.360 nan 0.000 0.363 42 N N -0.502 118.268 118.700 0.116 0.000 2.741 42 N HA -0.228 4.512 4.740 0.000 0.000 0.251 42 N C -0.700 175.003 175.510 0.322 0.000 1.112 42 N CA 1.716 54.913 53.050 0.244 0.000 0.750 42 N CB -0.124 38.456 38.487 0.155 0.000 1.119 42 N HN 0.377 nan 8.380 nan 0.000 0.561 43 K N 0.150 120.661 120.400 0.186 0.000 2.444 43 K HA 0.566 4.886 4.320 0.000 0.000 0.252 43 K C -0.394 176.240 176.600 0.057 0.000 0.993 43 K CA -0.685 55.702 56.287 0.168 0.000 0.847 43 K CB 1.712 34.273 32.500 0.101 0.000 1.340 43 K HN 0.010 nan 8.250 nan 0.000 0.446 44 I N 2.640 123.210 120.570 -0.001 0.000 2.315 44 I HA 0.187 4.358 4.170 0.000 0.000 0.291 44 I C -0.701 175.333 176.117 -0.139 0.000 1.006 44 I CA -0.863 60.350 61.300 -0.146 0.000 1.265 44 I CB 0.940 38.738 38.000 -0.336 0.000 1.387 44 I HN 0.262 nan 8.210 nan 0.000 0.475 45 L N 8.426 129.571 121.223 -0.129 0.000 2.275 45 L HA 0.420 4.761 4.340 0.000 0.000 0.288 45 L C -0.393 176.382 176.870 -0.159 0.000 1.046 45 L CA -0.254 54.513 54.840 -0.122 0.000 0.805 45 L CB 1.493 43.505 42.059 -0.079 0.000 1.193 45 L HN 0.281 nan 8.230 nan 0.000 0.426 46 V N 6.578 126.377 119.914 -0.192 0.000 2.408 46 V HA 0.276 4.396 4.120 0.000 0.000 0.267 46 V C 0.879 176.913 176.094 -0.101 0.000 1.047 46 V CA -0.416 61.752 62.300 -0.221 0.000 0.937 46 V CB 0.749 32.382 31.823 -0.317 0.000 0.999 46 V HN 0.740 nan 8.190 nan 0.000 0.472 47 K N 2.889 123.266 120.400 -0.037 0.000 2.353 47 K HA 0.313 4.633 4.320 0.000 0.000 0.195 47 K C 0.228 176.853 176.600 0.042 0.000 1.031 47 K CA 0.285 56.572 56.287 0.001 0.000 1.079 47 K CB 0.676 33.181 32.500 0.008 0.000 0.857 47 K HN 0.711 nan 8.250 nan 0.000 0.535 48 E N 0.713 120.974 120.200 0.100 0.000 2.291 48 E HA 0.081 4.431 4.350 0.000 0.000 0.276 48 E C -0.909 175.816 176.600 0.208 0.000 0.896 48 E CA -0.379 56.099 56.400 0.130 0.000 0.774 48 E CB 1.987 31.768 29.700 0.134 0.000 1.227 48 E HN 0.025 nan 8.360 nan 0.000 0.413 49 T N 0.346 114.980 114.554 0.133 0.000 2.926 49 T HA 0.647 4.997 4.350 0.000 0.000 0.307 49 T C 0.574 175.369 174.700 0.158 0.000 1.059 49 T CA 0.473 62.663 62.100 0.150 0.000 1.122 49 T CB 1.128 70.037 68.868 0.068 0.000 0.972 49 T HN 0.683 nan 8.240 nan 0.000 0.545 50 G N 1.080 109.982 108.800 0.171 0.000 2.344 50 G HA2 0.353 4.313 3.960 0.000 0.000 0.282 50 G HA3 0.353 4.313 3.960 0.000 0.000 0.282 50 G C -2.096 172.715 174.900 -0.150 0.000 1.281 50 G CA -1.072 44.018 45.100 -0.017 0.000 0.877 50 G HN 0.707 nan 8.290 nan 0.000 0.494 51 Y N -0.057 120.141 120.300 -0.170 0.000 2.328 51 Y HA 0.734 5.284 4.550 0.000 0.000 0.337 51 Y C -0.215 175.547 175.900 -0.230 0.000 1.008 51 Y CA -0.227 57.850 58.100 -0.037 0.000 1.129 51 Y CB 1.409 39.867 38.460 -0.004 0.000 1.185 51 Y HN 0.365 nan 8.280 nan 0.000 0.476 52 F N 3.069 123.126 119.950 0.178 0.000 2.546 52 F HA 0.403 4.931 4.527 0.000 0.000 0.320 52 F C -0.759 175.199 175.800 0.263 0.000 1.076 52 F CA -1.455 56.653 58.000 0.180 0.000 0.928 52 F CB 1.274 40.319 39.000 0.074 0.000 1.189 52 F HN 0.270 nan 8.300 nan 0.000 0.465 53 F N 4.163 124.301 119.950 0.313 0.000 2.405 53 F HA 0.723 5.250 4.527 0.000 0.000 0.355 53 F C -0.927 175.040 175.800 0.279 0.000 1.121 53 F CA -1.141 57.014 58.000 0.258 0.000 1.112 53 F CB 0.381 39.505 39.000 0.206 0.000 1.126 53 F HN 0.265 nan 8.300 nan 0.000 0.481 54 I N 8.176 128.538 120.570 -0.347 0.000 2.465 54 I HA 0.359 4.529 4.170 0.000 0.000 0.291 54 I C -1.104 174.725 176.117 -0.480 0.000 1.014 54 I CA -0.935 60.188 61.300 -0.295 0.000 1.093 54 I CB 1.505 39.537 38.000 0.053 0.000 1.267 54 I HN 0.640 nan 8.210 nan 0.000 0.431 55 Y N 3.321 123.383 120.300 -0.398 0.000 2.665 55 Y HA 1.008 5.558 4.550 0.000 0.000 0.336 55 Y C -0.160 175.729 175.900 -0.019 0.000 1.085 55 Y CA -1.459 56.442 58.100 -0.333 0.000 1.096 55 Y CB 1.932 40.283 38.460 -0.182 0.000 1.301 55 Y HN 0.627 nan 8.280 nan 0.000 0.493 56 G N 0.734 109.541 108.800 0.012 0.000 2.503 56 G HA2 0.423 4.383 3.960 0.000 0.000 0.305 56 G HA3 0.423 4.383 3.960 0.000 0.000 0.305 56 G C -2.643 172.208 174.900 -0.081 0.000 1.575 56 G CA -0.961 44.189 45.100 0.083 0.000 0.890 56 G HN 0.877 nan 8.290 nan 0.000 0.612 57 Q N 0.417 119.993 119.800 -0.373 0.000 2.397 57 Q HA 0.789 5.129 4.340 0.000 0.000 0.275 57 Q C -1.696 173.952 176.000 -0.586 0.000 1.090 57 Q CA -0.834 54.709 55.803 -0.433 0.000 0.809 57 Q CB 2.991 31.386 28.738 -0.571 0.000 1.362 57 Q HN 0.580 nan 8.270 nan 0.000 0.431 58 V N 3.466 123.069 119.914 -0.519 0.000 2.841 58 V HA 0.409 4.529 4.120 0.000 0.000 0.310 58 V C -0.904 174.797 176.094 -0.656 0.000 1.090 58 V CA -0.828 61.077 62.300 -0.659 0.000 0.930 58 V CB 2.067 33.320 31.823 -0.950 0.000 1.014 58 V HN 0.806 nan 8.190 nan 0.000 0.425 59 L N 4.782 125.681 121.223 -0.540 0.000 2.262 59 L HA 0.555 4.895 4.340 0.000 0.000 0.288 59 L C -1.305 175.295 176.870 -0.449 0.000 1.035 59 L CA -0.414 54.204 54.840 -0.371 0.000 0.820 59 L CB 0.667 42.623 42.059 -0.172 0.000 1.204 59 L HN 0.644 nan 8.230 nan 0.000 0.424 60 Y N 2.346 122.624 120.300 -0.036 0.000 2.327 60 Y HA 0.175 4.726 4.550 0.000 0.000 0.336 60 Y C 1.370 177.251 175.900 -0.032 0.000 1.035 60 Y CA -0.462 57.612 58.100 -0.043 0.000 1.165 60 Y CB 1.458 39.891 38.460 -0.045 0.000 1.181 60 Y HN 0.583 nan 8.280 nan 0.000 0.494 61 T N -2.375 112.239 114.554 0.102 0.000 3.200 61 T HA 0.092 4.442 4.350 0.000 0.000 0.284 61 T C -0.209 174.522 174.700 0.052 0.000 1.009 61 T CA -0.500 61.633 62.100 0.055 0.000 0.907 61 T CB -0.032 68.847 68.868 0.019 0.000 1.120 61 T HN 0.486 nan 8.240 nan 0.000 0.534 62 D N 2.528 122.972 120.400 0.073 0.000 2.264 62 D HA 0.186 4.827 4.640 0.000 0.000 0.249 62 D C 0.627 176.939 176.300 0.019 0.000 1.070 62 D CA -0.383 53.639 54.000 0.036 0.000 0.912 62 D CB 1.514 42.329 40.800 0.026 0.000 1.193 62 D HN 0.492 nan 8.370 nan 0.000 0.427 63 K N -0.155 120.254 120.400 0.015 0.000 2.498 63 K HA 0.107 4.427 4.320 0.000 0.000 0.207 63 K C 0.329 176.947 176.600 0.030 0.000 1.033 63 K CA -0.415 55.885 56.287 0.020 0.000 1.138 63 K CB -0.182 32.334 32.500 0.026 0.000 0.860 63 K HN 0.193 nan 8.250 nan 0.000 0.490 64 T N -0.452 114.107 114.554 0.009 0.000 4.309 64 T HA -0.010 4.340 4.350 0.000 0.000 0.242 64 T C 0.665 175.401 174.700 0.061 0.000 1.142 64 T CA -0.318 61.816 62.100 0.057 0.000 1.042 64 T CB -1.147 67.740 68.868 0.032 0.000 1.366 64 T HN 0.544 nan 8.240 nan 0.000 0.942 65 Y N -0.513 119.764 120.300 -0.039 0.000 4.053 65 Y HA -0.423 4.127 4.550 0.000 0.000 0.361 65 Y C 0.020 175.885 175.900 -0.060 0.000 1.000 65 Y CA 1.152 59.227 58.100 -0.041 0.000 2.443 65 Y CB -1.745 36.695 38.460 -0.033 0.000 1.032 65 Y HN 1.046 nan 8.280 nan 0.000 0.520 66 A N 1.030 123.316 122.820 -0.891 0.000 2.500 66 A HA 0.683 5.004 4.320 0.000 0.000 0.288 66 A C -0.642 176.575 177.584 -0.611 0.000 1.045 66 A CA -0.470 51.074 52.037 -0.821 0.000 0.830 66 A CB 0.797 19.069 19.000 -1.214 0.000 1.337 66 A HN 0.272 nan 8.150 nan 0.000 0.400 67 M N 1.000 120.269 119.600 -0.551 0.000 2.761 67 M HA 0.899 5.379 4.480 0.000 0.000 0.305 67 M C 0.439 176.246 176.300 -0.821 0.000 1.235 67 M CA -0.135 54.717 55.300 -0.746 0.000 0.850 67 M CB 1.827 33.805 32.600 -1.036 0.000 1.744 67 M HN 1.565 nan 8.290 nan 0.000 0.480 68 G N 0.223 108.495 108.800 -0.880 0.000 2.325 68 G HA2 0.479 4.439 3.960 0.000 0.000 0.297 68 G HA3 0.479 4.439 3.960 0.000 0.000 0.297 68 G C -1.843 173.014 174.900 -0.072 0.000 1.448 68 G CA -0.778 44.075 45.100 -0.411 0.000 0.838 68 G HN 1.024 nan 8.290 nan 0.000 0.579 69 H N -1.404 117.642 119.070 -0.040 0.000 2.949 69 H HA 0.824 5.380 4.556 0.000 0.000 0.356 69 H C -1.328 173.938 175.328 -0.103 0.000 1.212 69 H CA -1.080 54.917 56.048 -0.085 0.000 1.136 69 H CB 1.669 31.412 29.762 -0.032 0.000 1.869 69 H HN 0.558 nan 8.280 nan 0.000 0.556 70 L N 1.329 122.524 121.223 -0.046 0.000 2.362 70 L HA 0.507 4.847 4.340 0.000 0.000 0.271 70 L C -0.264 176.603 176.870 -0.005 0.000 1.002 70 L CA -0.929 53.873 54.840 -0.064 0.000 0.818 70 L CB 2.422 44.430 42.059 -0.085 0.000 1.298 70 L HN 0.446 nan 8.230 nan 0.000 0.420 71 I N 2.484 123.069 120.570 0.025 0.000 2.359 71 I HA 0.294 4.464 4.170 0.000 0.000 0.284 71 I C -0.368 175.746 176.117 -0.005 0.000 1.018 71 I CA -0.251 61.093 61.300 0.073 0.000 1.173 71 I CB 1.337 39.481 38.000 0.240 0.000 1.326 71 I HN 0.639 nan 8.210 nan 0.000 0.462 72 Q N 5.998 125.817 119.800 0.032 0.000 2.248 72 Q HA 0.602 4.943 4.340 0.000 0.000 0.263 72 Q C -0.533 175.472 176.000 0.008 0.000 1.007 72 Q CA -0.988 54.819 55.803 0.006 0.000 0.877 72 Q CB 2.934 31.702 28.738 0.051 0.000 1.315 72 Q HN 0.477 nan 8.270 nan 0.000 0.454 73 R N 1.115 121.595 120.500 -0.033 0.000 2.534 73 R HA 0.330 4.670 4.340 0.000 0.000 0.301 73 R C -1.211 175.070 176.300 -0.032 0.000 0.961 73 R CA -0.563 55.509 56.100 -0.047 0.000 0.871 73 R CB 1.091 31.338 30.300 -0.087 0.000 1.170 73 R HN 0.509 nan 8.270 nan 0.000 0.446 74 K N 4.136 124.515 120.400 -0.034 0.000 2.347 74 K HA 0.225 4.545 4.320 0.000 0.000 0.262 74 K C -0.602 175.967 176.600 -0.052 0.000 1.052 74 K CA -0.479 55.789 56.287 -0.031 0.000 0.946 74 K CB 1.588 34.074 32.500 -0.025 0.000 1.220 74 K HN 0.362 nan 8.250 nan 0.000 0.450 75 K N 1.500 121.875 120.400 -0.042 0.000 2.489 75 K HA -0.022 4.298 4.320 0.000 0.000 0.278 75 K C 1.111 177.670 176.600 -0.069 0.000 1.000 75 K CA -0.270 55.988 56.287 -0.049 0.000 1.012 75 K CB 0.803 33.301 32.500 -0.004 0.000 0.903 75 K HN 0.248 nan 8.250 nan 0.000 0.485 76 V N 1.936 121.766 119.914 -0.140 0.000 2.407 76 V HA -0.113 4.007 4.120 0.000 0.000 0.245 76 V C 0.717 176.778 176.094 -0.055 0.000 1.041 76 V CA 1.194 63.389 62.300 -0.175 0.000 1.040 76 V CB -0.554 31.035 31.823 -0.389 0.000 0.671 76 V HN 0.637 nan 8.190 nan 0.000 0.455 77 H N -1.300 117.727 119.070 -0.071 0.000 2.479 77 H HA 0.649 5.206 4.556 0.000 0.000 0.335 77 H C 0.382 175.610 175.328 -0.167 0.000 1.142 77 H CA -0.639 55.306 56.048 -0.172 0.000 1.234 77 H CB 2.214 31.904 29.762 -0.118 0.000 1.503 77 H HN -0.106 nan 8.280 nan 0.000 0.510 78 V N 0.689 120.459 119.914 -0.240 0.000 3.264 78 V HA 0.190 4.310 4.120 0.000 0.000 0.217 78 V C -0.580 175.524 176.094 0.017 0.000 1.236 78 V CA -0.070 62.175 62.300 -0.091 0.000 1.287 78 V CB -0.116 31.668 31.823 -0.065 0.000 1.241 78 V HN 0.802 nan 8.190 nan 0.000 0.518 79 F N -0.197 119.763 119.950 0.016 0.000 2.144 79 F HA 0.193 4.721 4.527 0.000 0.000 0.510 79 F C 1.208 177.011 175.800 0.005 0.000 1.277 79 F CA 0.492 58.495 58.000 0.006 0.000 1.638 79 F CB -1.585 37.419 39.000 0.008 0.000 2.620 79 F HN 0.705 nan 8.300 nan 0.000 0.724 80 G N 2.807 111.707 108.800 0.167 0.000 2.672 80 G HA2 -0.345 3.615 3.960 0.000 0.000 0.324 80 G HA3 -0.345 3.615 3.960 0.000 0.000 0.324 80 G C 0.459 175.398 174.900 0.066 0.000 1.286 80 G CA 0.866 46.025 45.100 0.098 0.000 1.004 80 G HN 1.649 nan 8.290 nan 0.000 0.548 81 D N 1.483 121.917 120.400 0.058 0.000 2.460 81 D HA 0.206 4.847 4.640 0.000 0.000 0.229 81 D C 0.560 176.886 176.300 0.043 0.000 1.170 81 D CA 0.202 54.226 54.000 0.040 0.000 0.827 81 D CB -0.264 40.553 40.800 0.029 0.000 0.973 81 D HN 0.653 nan 8.370 nan 0.000 0.496 82 E N 0.104 120.342 120.200 0.064 0.000 2.390 82 E HA 0.203 4.553 4.350 0.000 0.000 0.261 82 E C -0.384 176.240 176.600 0.040 0.000 1.076 82 E CA -0.548 55.891 56.400 0.063 0.000 0.905 82 E CB 1.137 30.901 29.700 0.105 0.000 0.984 82 E HN 0.143 nan 8.360 nan 0.000 0.427 83 L N 1.790 123.031 121.223 0.030 0.000 2.292 83 L HA 0.044 4.384 4.340 0.000 0.000 0.284 83 L C 1.302 178.182 176.870 0.017 0.000 1.065 83 L CA 0.315 55.166 54.840 0.017 0.000 0.806 83 L CB 1.395 43.462 42.059 0.012 0.000 1.175 83 L HN 0.506 nan 8.230 nan 0.000 0.431 84 S N 2.428 118.133 115.700 0.008 0.000 2.607 84 S HA 0.103 4.574 4.470 0.000 0.000 0.224 84 S C 0.483 175.082 174.600 -0.003 0.000 0.969 84 S CA 0.043 58.245 58.200 0.003 0.000 0.927 84 S CB 0.034 63.230 63.200 -0.007 0.000 0.772 84 S HN 0.403 nan 8.310 nan 0.000 0.533 85 L N 2.833 124.057 121.223 0.001 0.000 2.318 85 L HA 0.577 4.917 4.340 0.000 0.000 0.277 85 L C -1.258 175.612 176.870 -0.001 0.000 1.008 85 L CA -0.455 54.387 54.840 0.003 0.000 0.846 85 L CB 1.345 43.412 42.059 0.014 0.000 1.220 85 L HN 0.034 nan 8.230 nan 0.000 0.423 86 V N 3.405 123.309 119.914 -0.017 0.000 2.483 86 V HA 0.465 4.585 4.120 0.000 0.000 0.295 86 V C 0.451 176.510 176.094 -0.057 0.000 1.035 86 V CA -0.567 61.712 62.300 -0.035 0.000 0.896 86 V CB 2.067 33.861 31.823 -0.049 0.000 0.986 86 V HN 0.813 nan 8.190 nan 0.000 0.447 87 T N 5.013 119.529 114.554 -0.064 0.000 2.756 87 T HA 0.658 5.009 4.350 0.000 0.000 0.290 87 T C -0.861 173.732 174.700 -0.178 0.000 0.985 87 T CA -0.551 61.495 62.100 -0.090 0.000 0.955 87 T CB 0.434 69.277 68.868 -0.041 0.000 0.930 87 T HN 0.199 nan 8.240 nan 0.000 0.451 88 L N 6.089 127.108 121.223 -0.340 0.000 2.343 88 L HA 0.620 4.960 4.340 0.000 0.000 0.275 88 L C 0.963 177.449 176.870 -0.639 0.000 1.056 88 L CA -0.488 53.922 54.840 -0.716 0.000 0.804 88 L CB -0.324 40.951 42.059 -1.307 0.000 1.203 88 L HN 0.975 nan 8.230 nan 0.000 0.440 89 F N -0.838 119.103 119.950 -0.014 0.000 2.507 89 F HA -0.382 4.146 4.527 0.000 0.000 0.745 89 F C 0.956 176.712 175.800 -0.074 0.000 0.517 89 F CA 0.834 58.810 58.000 -0.040 0.000 0.793 89 F CB -0.945 38.024 39.000 -0.052 0.000 1.733 89 F HN 0.735 nan 8.300 nan 0.000 0.275 90 R N 0.771 121.333 120.500 0.103 0.000 1.200 90 R HA -0.093 4.247 4.340 0.000 0.000 0.419 90 R C -1.202 175.026 176.300 -0.120 0.000 1.345 90 R CA 0.572 56.627 56.100 -0.075 0.000 1.193 90 R CB -1.515 28.747 30.300 -0.064 0.000 3.456 90 R HN 1.304 nan 8.270 nan 0.000 0.497 91 C N 3.693 122.837 119.300 -0.260 0.000 2.913 91 C HA 1.001 5.461 4.460 0.000 0.000 0.322 91 C C 0.185 175.058 174.990 -0.195 0.000 1.292 91 C CA -1.056 57.843 59.018 -0.199 0.000 1.649 91 C CB 1.336 28.954 27.740 -0.202 0.000 2.139 91 C HN 0.738 nan 8.230 nan 0.000 0.475 92 I N 0.727 121.216 120.570 -0.135 0.000 2.865 92 I HA 0.533 4.703 4.170 0.000 0.000 0.302 92 I C -1.020 175.023 176.117 -0.124 0.000 1.140 92 I CA -0.386 60.815 61.300 -0.164 0.000 1.021 92 I CB 2.111 40.022 38.000 -0.147 0.000 1.233 92 I HN 0.647 nan 8.210 nan 0.000 0.427 93 Q N 3.478 123.171 119.800 -0.178 0.000 2.280 93 Q HA 0.343 4.683 4.340 0.000 0.000 0.259 93 Q C -1.445 174.463 176.000 -0.154 0.000 0.964 93 Q CA -0.738 54.999 55.803 -0.110 0.000 0.844 93 Q CB 2.631 31.354 28.738 -0.026 0.000 1.334 93 Q HN 0.540 nan 8.270 nan 0.000 0.423 94 N N 2.319 120.962 118.700 -0.096 0.000 2.441 94 N HA 0.200 4.940 4.740 0.000 0.000 0.251 94 N C -0.207 175.267 175.510 -0.060 0.000 1.242 94 N CA 0.449 53.448 53.050 -0.085 0.000 0.898 94 N CB 0.598 39.081 38.487 -0.007 0.000 1.100 94 N HN 0.406 nan 8.380 nan 0.000 0.443 95 M N 1.841 121.407 119.600 -0.057 0.000 2.578 95 M HA 0.504 4.984 4.480 0.000 0.000 0.321 95 M C -1.971 174.342 176.300 0.022 0.000 1.182 95 M CA -2.153 53.135 55.300 -0.020 0.000 0.965 95 M CB 0.762 33.337 32.600 -0.043 0.000 1.694 95 M HN 0.235 nan 8.290 nan 0.000 0.461 96 P HA 0.319 nan 4.420 nan 0.000 0.307 96 P C 0.047 177.367 177.300 0.034 0.000 1.306 96 P CA -0.239 62.880 63.100 0.031 0.000 0.742 96 P CB 0.980 32.696 31.700 0.027 0.000 1.349 97 E N -1.662 118.556 120.200 0.030 0.000 2.434 97 E HA -0.019 4.331 4.350 0.000 0.000 0.207 97 E C 1.218 177.832 176.600 0.023 0.000 0.929 97 E CA 0.442 56.860 56.400 0.029 0.000 1.001 97 E CB 0.074 29.790 29.700 0.026 0.000 1.016 97 E HN 0.539 nan 8.360 nan 0.000 0.502 98 T N -1.301 113.265 114.554 0.021 0.000 2.967 98 T HA 0.155 4.505 4.350 0.000 0.000 0.238 98 T C 0.916 175.627 174.700 0.018 0.000 1.024 98 T CA 0.080 62.190 62.100 0.018 0.000 1.234 98 T CB -0.114 68.763 68.868 0.016 0.000 0.931 98 T HN 0.006 nan 8.240 nan 0.000 0.417 99 L N 2.846 124.081 121.223 0.019 0.000 2.599 99 L HA 0.448 4.788 4.340 0.000 0.000 0.241 99 L C -2.712 174.172 176.870 0.024 0.000 1.207 99 L CA -2.130 52.722 54.840 0.020 0.000 0.987 99 L CB 0.809 42.879 42.059 0.018 0.000 1.318 99 L HN 0.129 nan 8.230 nan 0.000 0.458 100 P HA -0.052 nan 4.420 nan 0.000 0.258 100 P C -0.529 176.794 177.300 0.039 0.000 1.172 100 P CA 0.626 63.747 63.100 0.036 0.000 0.762 100 P CB 0.254 31.976 31.700 0.037 0.000 0.764 101 N N 3.295 122.023 118.700 0.047 0.000 2.976 101 N HA 0.079 4.819 4.740 0.000 0.000 0.220 101 N C -0.336 175.208 175.510 0.058 0.000 1.428 101 N CA -0.300 52.777 53.050 0.045 0.000 0.748 101 N CB 0.553 39.059 38.487 0.031 0.000 1.484 101 N HN 0.238 nan 8.380 nan 0.000 0.578 102 N N 0.194 118.948 118.700 0.090 0.000 2.612 102 N HA 0.001 4.742 4.740 0.000 0.000 0.224 102 N C -0.088 175.485 175.510 0.106 0.000 1.051 102 N CA 0.724 53.838 53.050 0.108 0.000 0.889 102 N CB 0.306 38.873 38.487 0.134 0.000 1.449 102 N HN 0.514 nan 8.380 nan 0.000 0.442 103 S N 0.190 115.941 115.700 0.084 0.000 3.215 103 S HA -0.211 4.259 4.470 0.000 0.000 0.857 103 S C -0.619 174.055 174.600 0.123 0.000 1.076 103 S CA 0.081 58.289 58.200 0.013 0.000 1.173 103 S CB -1.414 61.791 63.200 0.008 0.000 0.827 103 S HN 0.465 nan 8.310 nan 0.000 0.258 104 C N 7.019 126.412 119.300 0.155 0.000 2.642 104 C HA 0.687 5.148 4.460 0.000 0.000 0.344 104 C C -0.796 174.361 174.990 0.279 0.000 1.110 104 C CA -0.526 58.635 59.018 0.237 0.000 1.298 104 C CB 0.848 28.767 27.740 0.298 0.000 1.827 104 C HN 1.120 nan 8.230 nan 0.000 0.467 105 Y N 3.953 124.324 120.300 0.118 0.000 2.420 105 Y HA 0.753 5.303 4.550 0.000 0.000 0.334 105 Y C 0.007 175.971 175.900 0.108 0.000 1.094 105 Y CA 0.239 58.415 58.100 0.128 0.000 1.126 105 Y CB 1.591 40.131 38.460 0.132 0.000 1.217 105 Y HN 0.746 nan 8.280 nan 0.000 0.462 106 S N 3.318 118.725 115.700 -0.488 0.000 2.535 106 S HA 0.878 5.348 4.470 0.000 0.000 0.272 106 S C -1.772 172.481 174.600 -0.578 0.000 1.149 106 S CA 0.015 58.016 58.200 -0.332 0.000 0.888 106 S CB 0.888 63.985 63.200 -0.172 0.000 1.110 106 S HN 1.259 nan 8.310 nan 0.000 0.463 107 A N 1.875 124.404 122.820 -0.485 0.000 2.599 107 A HA 1.028 5.348 4.320 0.000 0.000 0.290 107 A C -0.091 176.932 177.584 -0.935 0.000 1.101 107 A CA -0.171 51.463 52.037 -0.672 0.000 0.674 107 A CB 1.049 19.806 19.000 -0.406 0.000 1.277 107 A HN 1.784 nan 8.150 nan 0.000 0.419 108 G N -0.907 107.162 108.800 -1.218 0.000 2.495 108 G HA2 0.564 4.524 3.960 0.000 0.000 0.294 108 G HA3 0.564 4.524 3.960 0.000 0.000 0.294 108 G C -1.713 173.157 174.900 -0.050 0.000 1.397 108 G CA -0.534 44.074 45.100 -0.820 0.000 0.790 108 G HN 0.810 nan 8.290 nan 0.000 0.486 109 I N 0.544 121.309 120.570 0.326 0.000 2.493 109 I HA 0.717 4.887 4.170 0.000 0.000 0.298 109 I C 0.360 176.755 176.117 0.464 0.000 0.998 109 I CA -0.740 60.820 61.300 0.432 0.000 1.137 109 I CB 1.971 40.196 38.000 0.376 0.000 1.310 109 I HN 0.811 nan 8.210 nan 0.000 0.445 110 A N 5.287 128.341 122.820 0.390 0.000 2.587 110 A HA 0.590 4.910 4.320 0.000 0.000 0.293 110 A C -1.208 176.456 177.584 0.133 0.000 1.087 110 A CA -0.767 51.411 52.037 0.236 0.000 0.692 110 A CB 1.866 20.937 19.000 0.118 0.000 1.291 110 A HN 0.672 nan 8.150 nan 0.000 0.407 111 K N 1.402 121.769 120.400 -0.056 0.000 2.183 111 K HA 0.720 5.040 4.320 0.000 0.000 0.274 111 K C -1.311 175.217 176.600 -0.120 0.000 1.009 111 K CA -0.286 55.800 56.287 -0.335 0.000 0.888 111 K CB 0.472 32.622 32.500 -0.583 0.000 1.078 111 K HN 0.623 nan 8.250 nan 0.000 0.459 112 L N 2.557 123.764 121.223 -0.026 0.000 2.309 112 L HA 0.533 4.873 4.340 0.000 0.000 0.261 112 L C -0.460 176.403 176.870 -0.012 0.000 1.021 112 L CA -1.029 53.779 54.840 -0.054 0.000 0.823 112 L CB 2.210 44.142 42.059 -0.211 0.000 1.366 112 L HN 0.673 nan 8.230 nan 0.000 0.423 113 E N -0.176 119.984 120.200 -0.067 0.000 2.336 113 E HA 0.314 4.664 4.350 0.000 0.000 0.267 113 E C -1.322 175.225 176.600 -0.089 0.000 0.906 113 E CA -0.982 55.388 56.400 -0.051 0.000 0.781 113 E CB 2.125 31.778 29.700 -0.078 0.000 1.261 113 E HN 0.443 nan 8.360 nan 0.000 0.436 114 E N 0.251 120.419 120.200 -0.054 0.000 2.820 114 E HA -0.037 4.313 4.350 0.000 0.000 0.251 114 E C 0.660 177.188 176.600 -0.119 0.000 0.944 114 E CA 1.391 57.754 56.400 -0.061 0.000 0.955 114 E CB 0.144 29.828 29.700 -0.026 0.000 0.904 114 E HN 0.857 nan 8.360 nan 0.000 0.513 115 G N 3.792 112.526 108.800 -0.110 0.000 2.232 115 G HA2 -0.209 3.751 3.960 0.000 0.000 0.226 115 G HA3 -0.209 3.751 3.960 0.000 0.000 0.226 115 G C 0.038 174.859 174.900 -0.131 0.000 0.996 115 G CA -0.058 44.971 45.100 -0.119 0.000 0.626 115 G HN 0.570 nan 8.290 nan 0.000 0.509 116 D N 1.636 121.944 120.400 -0.152 0.000 2.382 116 D HA 0.483 5.123 4.640 0.000 0.000 0.240 116 D C 0.596 176.814 176.300 -0.136 0.000 1.146 116 D CA 0.565 54.479 54.000 -0.145 0.000 0.897 116 D CB 0.668 41.371 40.800 -0.162 0.000 1.197 116 D HN 0.594 nan 8.370 nan 0.000 0.432 117 E N 0.503 120.642 120.200 -0.103 0.000 2.266 117 E HA 0.484 4.834 4.350 0.000 0.000 0.268 117 E C -0.586 175.984 176.600 -0.050 0.000 0.879 117 E CA -0.711 55.642 56.400 -0.078 0.000 0.762 117 E CB 2.092 31.767 29.700 -0.040 0.000 1.199 117 E HN 0.195 nan 8.360 nan 0.000 0.422 118 L N 2.577 123.780 121.223 -0.033 0.000 2.331 118 L HA 0.470 4.810 4.340 0.000 0.000 0.275 118 L C -0.245 176.781 176.870 0.260 0.000 1.022 118 L CA -0.623 54.256 54.840 0.064 0.000 0.812 118 L CB 1.480 43.512 42.059 -0.045 0.000 1.257 118 L HN 0.586 nan 8.230 nan 0.000 0.435 119 Q N 2.454 122.448 119.800 0.323 0.000 2.435 119 Q HA 0.533 4.873 4.340 0.000 0.000 0.282 119 Q C -1.900 174.094 176.000 -0.009 0.000 1.020 119 Q CA -0.963 55.007 55.803 0.278 0.000 0.820 119 Q CB 2.695 31.585 28.738 0.254 0.000 1.436 119 Q HN 0.360 nan 8.270 nan 0.000 0.395 120 L N 1.735 122.800 121.223 -0.264 0.000 2.305 120 L HA 0.871 5.211 4.340 0.000 0.000 0.284 120 L C -1.415 175.366 176.870 -0.149 0.000 1.013 120 L CA -0.078 54.538 54.840 -0.375 0.000 0.819 120 L CB 0.889 42.553 42.059 -0.657 0.000 1.227 120 L HN 0.950 nan 8.230 nan 0.000 0.417 121 A N 6.292 128.989 122.820 -0.204 0.000 2.386 121 A HA 0.769 5.090 4.320 0.000 0.000 0.311 121 A C -0.865 176.430 177.584 -0.482 0.000 1.068 121 A CA -0.558 51.181 52.037 -0.497 0.000 0.743 121 A CB 1.204 19.955 19.000 -0.415 0.000 1.258 121 A HN 0.645 nan 8.150 nan 0.000 0.429 122 I N 2.675 122.871 120.570 -0.623 0.000 2.330 122 I HA 0.292 4.463 4.170 0.000 0.000 0.289 122 I C -2.166 173.531 176.117 -0.700 0.000 1.001 122 I CA -2.066 58.962 61.300 -0.453 0.000 1.193 122 I CB 2.325 40.176 38.000 -0.249 0.000 1.345 122 I HN 0.364 nan 8.210 nan 0.000 0.461 123 P HA 0.169 nan 4.420 nan 0.000 0.232 123 P C -0.546 176.575 177.300 -0.298 0.000 1.738 123 P CA 0.325 62.973 63.100 -0.753 0.000 0.948 123 P CB -0.115 31.304 31.700 -0.468 0.000 1.943 124 R N -0.092 120.277 120.500 -0.218 0.000 2.739 124 R HA 0.228 4.569 4.340 0.000 0.000 0.271 124 R C 0.821 177.114 176.300 -0.013 0.000 1.010 124 R CA -0.716 55.336 56.100 -0.079 0.000 0.897 124 R CB 1.687 31.926 30.300 -0.101 0.000 1.236 124 R HN 0.061 nan 8.270 nan 0.000 0.466 125 E N 0.762 120.974 120.200 0.019 0.000 2.046 125 E HA -0.090 4.260 4.350 0.000 0.000 0.190 125 E C -0.135 176.478 176.600 0.021 0.000 0.982 125 E CA 1.234 57.658 56.400 0.040 0.000 0.800 125 E CB 0.135 29.858 29.700 0.038 0.000 0.756 125 E HN 0.354 nan 8.360 nan 0.000 0.449 126 N N -0.304 118.399 118.700 0.004 0.000 2.703 126 N HA 0.229 4.969 4.740 0.000 0.000 0.283 126 N C -1.390 174.113 175.510 -0.012 0.000 1.851 126 N CA -0.113 52.935 53.050 -0.002 0.000 0.826 126 N CB 1.583 40.071 38.487 0.003 0.000 1.239 126 N HN 0.069 nan 8.380 nan 0.000 0.495 127 A N 0.843 123.648 122.820 -0.025 0.000 2.584 127 A HA -0.022 4.298 4.320 0.000 0.000 0.239 127 A C 0.307 177.890 177.584 -0.002 0.000 1.043 127 A CA 0.419 52.448 52.037 -0.014 0.000 0.756 127 A CB 0.215 19.204 19.000 -0.017 0.000 0.963 127 A HN 0.302 nan 8.150 nan 0.000 0.511 128 Q N 1.450 121.262 119.800 0.019 0.000 2.369 128 Q HA 0.428 4.768 4.340 0.000 0.000 0.247 128 Q C -0.831 175.184 176.000 0.025 0.000 1.083 128 Q CA 0.274 56.085 55.803 0.014 0.000 0.905 128 Q CB 0.458 29.208 28.738 0.019 0.000 1.305 128 Q HN 0.584 nan 8.270 nan 0.000 0.465 129 I N 0.325 120.880 120.570 -0.025 0.000 2.846 129 I HA 0.286 4.456 4.170 0.000 0.000 0.307 129 I C -0.021 176.040 176.117 -0.094 0.000 1.053 129 I CA -0.578 60.671 61.300 -0.085 0.000 1.050 129 I CB 2.211 40.128 38.000 -0.139 0.000 1.239 129 I HN 0.303 nan 8.210 nan 0.000 0.439 130 S N 3.870 119.496 115.700 -0.124 0.000 2.442 130 S HA 0.461 4.931 4.470 0.000 0.000 0.297 130 S C -0.136 174.408 174.600 -0.093 0.000 1.131 130 S CA -0.396 57.752 58.200 -0.085 0.000 1.092 130 S CB 0.309 63.467 63.200 -0.070 0.000 0.998 130 S HN 0.402 nan 8.310 nan 0.000 0.478 131 L N 4.460 125.644 121.223 -0.065 0.000 2.851 131 L HA 0.433 4.773 4.340 0.000 0.000 0.237 131 L C -0.045 176.826 176.870 0.001 0.000 1.257 131 L CA 0.150 54.955 54.840 -0.057 0.000 1.061 131 L CB -0.341 41.676 42.059 -0.069 0.000 1.372 131 L HN 0.548 nan 8.230 nan 0.000 0.493 132 D N -0.632 119.779 120.400 0.017 0.000 2.255 132 D HA 0.232 4.872 4.640 0.000 0.000 0.249 132 D C 1.398 177.767 176.300 0.114 0.000 1.078 132 D CA 0.281 54.315 54.000 0.056 0.000 0.896 132 D CB 1.840 42.667 40.800 0.046 0.000 1.194 132 D HN 0.163 nan 8.370 nan 0.000 0.429 133 G N 2.086 110.966 108.800 0.132 0.000 2.475 133 G HA2 -0.264 3.696 3.960 0.000 0.000 0.220 133 G HA3 -0.264 3.696 3.960 0.000 0.000 0.220 133 G C 0.931 175.978 174.900 0.245 0.000 1.125 133 G CA 0.715 45.929 45.100 0.189 0.000 0.755 133 G HN 0.491 nan 8.290 nan 0.000 0.565 134 D N 0.770 121.286 120.400 0.193 0.000 2.085 134 D HA -0.123 4.517 4.640 0.000 0.000 0.199 134 D C 2.954 179.464 176.300 0.350 0.000 0.981 134 D CA 1.807 55.944 54.000 0.227 0.000 0.834 134 D CB -0.962 39.923 40.800 0.142 0.000 0.992 134 D HN 0.381 nan 8.370 nan 0.000 0.457 135 V N 0.116 120.149 119.914 0.198 0.000 2.427 135 V HA -0.047 4.073 4.120 0.000 0.000 0.248 135 V C 1.259 177.324 176.094 -0.048 0.000 1.051 135 V CA 1.573 63.931 62.300 0.096 0.000 1.048 135 V CB -1.208 30.622 31.823 0.012 0.000 0.666 135 V HN 0.253 nan 8.190 nan 0.000 0.456 136 T N 0.443 115.005 114.554 0.013 0.000 2.840 136 T HA 0.726 5.076 4.350 0.000 0.000 0.287 136 T C -0.939 173.883 174.700 0.205 0.000 0.991 136 T CA -0.558 61.475 62.100 -0.111 0.000 0.964 136 T CB 1.332 70.125 68.868 -0.124 0.000 0.954 136 T HN 0.716 nan 8.240 nan 0.000 0.438 137 F N 1.139 121.238 119.950 0.247 0.000 2.662 137 F HA 0.898 5.425 4.527 0.000 0.000 0.312 137 F C -1.913 173.886 175.800 -0.002 0.000 1.113 137 F CA -2.219 55.885 58.000 0.174 0.000 0.951 137 F CB 1.255 40.370 39.000 0.191 0.000 1.344 137 F HN 0.506 nan 8.300 nan 0.000 0.462 138 F N 1.464 121.208 119.950 -0.343 0.000 2.529 138 F HA 0.786 5.313 4.527 0.000 0.000 0.320 138 F C 0.406 175.821 175.800 -0.643 0.000 1.118 138 F CA -1.411 56.228 58.000 -0.602 0.000 0.915 138 F CB 1.789 40.075 39.000 -1.190 0.000 1.161 138 F HN 0.824 nan 8.300 nan 0.000 0.445 139 G N 3.003 111.156 108.800 -1.079 0.000 2.820 139 G HA2 0.457 4.417 3.960 0.000 0.000 0.158 139 G HA3 0.457 4.417 3.960 0.000 0.000 0.158 139 G C -0.541 173.669 174.900 -1.149 0.000 1.715 139 G CA 0.200 44.077 45.100 -2.038 0.000 1.057 139 G HN 1.788 nan 8.290 nan 0.000 0.525 140 A N -1.937 120.461 122.820 -0.703 0.000 2.406 140 A HA 0.144 4.465 4.320 0.000 0.000 0.668 140 A C -0.632 176.995 177.584 0.072 0.000 0.230 140 A CA 0.404 52.287 52.037 -0.257 0.000 0.150 140 A CB -1.645 17.090 19.000 -0.443 0.000 3.867 140 A HN 1.854 nan 8.150 nan 0.000 0.535 141 L N 2.391 123.806 121.223 0.320 0.000 2.455 141 L HA 0.786 5.127 4.340 0.000 0.000 0.264 141 L C -0.122 176.948 176.870 0.333 0.000 0.968 141 L CA -0.774 54.276 54.840 0.349 0.000 0.827 141 L CB 1.555 43.863 42.059 0.414 0.000 1.317 141 L HN 0.796 nan 8.230 nan 0.000 0.407 142 K N 4.887 125.386 120.400 0.166 0.000 2.258 142 K HA 0.490 4.810 4.320 0.000 0.000 0.284 142 K C -0.967 175.555 176.600 -0.130 0.000 1.051 142 K CA -0.525 55.634 56.287 -0.214 0.000 0.923 142 K CB 0.829 33.134 32.500 -0.326 0.000 1.046 142 K HN 0.642 nan 8.250 nan 0.000 0.474 143 L N 4.930 126.058 121.223 -0.157 0.000 2.439 143 L HA 0.282 4.622 4.340 0.000 0.000 0.261 143 L C 0.448 177.272 176.870 -0.077 0.000 1.153 143 L CA -0.748 54.058 54.840 -0.057 0.000 0.808 143 L CB 0.539 42.602 42.059 0.006 0.000 1.126 143 L HN 0.571 nan 8.230 nan 0.000 0.460 144 L N 0.000 121.195 121.223 -0.047 0.000 2.949 144 L HA 0.000 4.340 4.340 0.000 0.000 0.249 144 L CA 0.000 54.816 54.840 -0.041 0.000 0.813 144 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502