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_F 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 0.004 0.000 1.184 2 T N -0.598 113.960 114.554 0.007 0.000 2.938 2 T HA 0.704 5.054 4.350 -0.000 0.000 0.285 2 T C -0.807 173.903 174.700 0.016 0.000 1.028 2 T CA -0.554 61.553 62.100 0.012 0.000 1.005 2 T CB 2.125 71.005 68.868 0.021 0.000 1.157 2 T HN 0.327 nan 8.240 nan 0.000 0.550 3 Q N 1.480 121.296 119.800 0.027 0.000 2.425 3 Q HA 0.315 4.655 4.340 -0.000 0.000 0.254 3 Q C -1.103 174.940 176.000 0.072 0.000 1.032 3 Q CA -0.908 54.916 55.803 0.035 0.000 0.798 3 Q CB 1.058 29.816 28.738 0.034 0.000 1.210 3 Q HN 0.580 nan 8.270 nan 0.000 0.491 4 D N 2.144 122.586 120.400 0.071 0.000 2.423 4 D HA 0.145 4.785 4.640 -0.000 0.000 0.238 4 D C -0.162 176.221 176.300 0.138 0.000 1.142 4 D CA 0.201 54.263 54.000 0.103 0.000 0.884 4 D CB 0.703 41.563 40.800 0.100 0.000 1.199 4 D HN 0.568 nan 8.370 nan 0.000 0.438 5 C N 0.890 120.273 119.300 0.138 0.000 3.171 5 C HA 0.786 5.246 4.460 -0.000 0.000 0.336 5 C C -0.772 174.151 174.990 -0.113 0.000 1.198 5 C CA -1.164 57.919 59.018 0.110 0.000 1.319 5 C CB 0.185 28.081 27.740 0.259 0.000 1.682 5 C HN 0.651 nan 8.230 nan 0.000 0.497 6 L N 1.686 122.743 121.223 -0.277 0.000 2.436 6 L HA 0.729 5.069 4.340 -0.000 0.000 0.268 6 L C -0.894 175.619 176.870 -0.595 0.000 0.974 6 L CA -0.032 54.505 54.840 -0.506 0.000 0.826 6 L CB 1.895 43.761 42.059 -0.322 0.000 1.291 6 L HN 0.984 nan 8.230 nan 0.000 0.406 7 Q N 3.411 122.750 119.800 -0.767 0.000 2.375 7 Q HA 0.587 4.927 4.340 -0.000 0.000 0.271 7 Q C -1.918 173.896 176.000 -0.311 0.000 1.074 7 Q CA -0.788 54.730 55.803 -0.475 0.000 0.808 7 Q CB 2.173 30.740 28.738 -0.285 0.000 1.327 7 Q HN 0.560 nan 8.270 nan 0.000 0.441 8 L N 3.354 124.409 121.223 -0.279 0.000 2.333 8 L HA 0.624 4.964 4.340 -0.000 0.000 0.269 8 L C -0.555 176.331 176.870 0.028 0.000 1.010 8 L CA -0.560 54.166 54.840 -0.190 0.000 0.818 8 L CB 1.838 43.587 42.059 -0.516 0.000 1.306 8 L HN 0.689 nan 8.230 nan 0.000 0.430 9 I N 0.771 121.504 120.570 0.272 0.000 2.689 9 I HA 0.549 4.719 4.170 -0.000 0.000 0.299 9 I C -0.051 176.416 176.117 0.583 0.000 1.059 9 I CA -1.056 60.493 61.300 0.414 0.000 1.055 9 I CB 2.148 40.309 38.000 0.268 0.000 1.243 9 I HN 0.687 nan 8.210 nan 0.000 0.425 10 A N 3.101 126.222 122.820 0.502 0.000 2.520 10 A HA 0.054 4.374 4.320 -0.000 0.000 0.245 10 A C -0.202 177.453 177.584 0.118 0.000 1.072 10 A CA 0.158 52.313 52.037 0.197 0.000 0.761 10 A CB -0.131 18.894 19.000 0.043 0.000 1.004 10 A HN 0.703 nan 8.150 nan 0.000 0.499 11 D N 2.281 122.705 120.400 0.040 0.000 2.468 11 D HA 0.208 4.848 4.640 -0.000 0.000 0.218 11 D C 1.162 177.458 176.300 -0.007 0.000 1.155 11 D CA 0.424 54.446 54.000 0.036 0.000 0.924 11 D CB 0.123 40.944 40.800 0.035 0.000 1.029 11 D HN 0.419 nan 8.370 nan 0.000 0.515 12 S N 2.263 117.968 115.700 0.009 0.000 2.889 12 S HA -0.050 4.420 4.470 -0.000 0.000 0.235 12 S C 0.715 175.312 174.600 -0.004 0.000 0.978 12 S CA 0.130 58.327 58.200 -0.005 0.000 1.010 12 S CB -0.207 62.998 63.200 0.009 0.000 0.799 12 S HN 0.592 nan 8.310 nan 0.000 0.534 13 E N 0.727 120.924 120.200 -0.004 0.000 3.029 13 E HA 0.128 4.478 4.350 -0.000 0.000 0.196 13 E C -0.541 176.054 176.600 -0.008 0.000 0.973 13 E CA -0.067 56.332 56.400 -0.002 0.000 1.242 13 E CB 1.165 30.870 29.700 0.008 0.000 1.056 13 E HN 0.720 nan 8.360 nan 0.000 0.469 14 T N -2.215 112.326 114.554 -0.021 0.000 2.894 14 T HA 0.475 4.825 4.350 -0.000 0.000 0.309 14 T C -3.022 171.654 174.700 -0.039 0.000 1.208 14 T CA -2.065 60.020 62.100 -0.025 0.000 1.016 14 T CB 1.837 70.691 68.868 -0.025 0.000 1.192 14 T HN -0.272 nan 8.240 nan 0.000 0.491 15 P HA 0.231 nan 4.420 nan 0.000 0.269 15 P C 0.230 177.499 177.300 -0.051 0.000 1.209 15 P CA -0.205 62.873 63.100 -0.036 0.000 0.776 15 P CB 0.167 31.853 31.700 -0.023 0.000 0.876 16 T N 0.820 115.340 114.554 -0.056 0.000 2.769 16 T HA 0.261 4.611 4.350 -0.000 0.000 0.293 16 T C 0.566 175.253 174.700 -0.022 0.000 0.931 16 T CA -0.572 61.485 62.100 -0.071 0.000 1.139 16 T CB -0.663 68.156 68.868 -0.081 0.000 0.881 16 T HN 0.167 nan 8.240 nan 0.000 0.532 17 I N 2.777 123.344 120.570 -0.006 0.000 2.826 17 I HA -0.007 4.163 4.170 -0.000 0.000 0.295 17 I C 0.756 176.955 176.117 0.136 0.000 1.213 17 I CA 0.308 61.634 61.300 0.044 0.000 1.436 17 I CB 0.204 38.218 38.000 0.024 0.000 1.348 17 I HN 0.628 nan 8.210 nan 0.000 0.570 18 Q N 6.748 126.607 119.800 0.099 0.000 2.312 18 Q HA 0.598 4.938 4.340 -0.000 0.000 0.263 18 Q C -0.874 175.201 176.000 0.126 0.000 0.995 18 Q CA -0.634 55.248 55.803 0.133 0.000 0.853 18 Q CB 1.783 30.563 28.738 0.071 0.000 1.300 18 Q HN 0.508 nan 8.270 nan 0.000 0.448 19 K N 1.196 121.717 120.400 0.201 0.000 2.592 19 K HA 0.438 4.758 4.320 -0.000 0.000 0.259 19 K C -0.474 176.217 176.600 0.151 0.000 0.937 19 K CA 0.187 56.550 56.287 0.125 0.000 0.874 19 K CB 0.783 33.296 32.500 0.021 0.000 1.339 19 K HN 0.691 nan 8.250 nan 0.000 0.425 20 G N 3.185 112.006 108.800 0.036 0.000 2.323 20 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.292 20 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.292 20 G C 0.176 175.062 174.900 -0.023 0.000 1.040 20 G CA 1.419 46.492 45.100 -0.045 0.000 0.942 20 G HN 2.091 nan 8.290 nan 0.000 0.506 21 S N -3.515 112.232 115.700 0.078 0.000 3.581 21 S HA -0.270 4.200 4.470 -0.000 0.000 0.354 21 S C 0.111 174.913 174.600 0.337 0.000 1.059 21 S CA 1.653 59.937 58.200 0.140 0.000 1.060 21 S CB -2.032 61.225 63.200 0.095 0.000 0.908 21 S HN 1.699 nan 8.310 nan 0.000 0.475 22 Y N 0.336 120.662 120.300 0.045 0.000 2.499 22 Y HA 0.641 5.191 4.550 -0.000 0.000 0.347 22 Y C 0.597 176.452 175.900 -0.074 0.000 0.987 22 Y CA -1.296 56.768 58.100 -0.060 0.000 1.044 22 Y CB 2.324 40.761 38.460 -0.040 0.000 1.245 22 Y HN 0.320 nan 8.280 nan 0.000 0.461 23 T N 4.080 118.525 114.554 -0.182 0.000 2.794 23 T HA 0.575 4.925 4.350 -0.000 0.000 0.280 23 T C -1.074 173.392 174.700 -0.390 0.000 0.987 23 T CA -0.409 61.608 62.100 -0.138 0.000 0.993 23 T CB 0.188 68.982 68.868 -0.123 0.000 0.939 23 T HN 0.190 nan 8.240 nan 0.000 0.449 24 F N 1.627 121.523 119.950 -0.090 0.000 2.449 24 F HA 0.438 4.965 4.527 -0.000 0.000 0.342 24 F C 0.239 175.857 175.800 -0.303 0.000 1.127 24 F CA -1.197 56.709 58.000 -0.157 0.000 0.975 24 F CB 1.224 40.169 39.000 -0.092 0.000 1.146 24 F HN 0.224 nan 8.300 nan 0.000 0.444 25 V N 5.105 124.793 119.914 -0.377 0.000 2.585 25 V HA 0.095 4.215 4.120 -0.000 0.000 0.296 25 V C -2.090 173.455 176.094 -0.914 0.000 1.035 25 V CA -1.304 60.556 62.300 -0.733 0.000 1.084 25 V CB 0.431 31.519 31.823 -1.225 0.000 0.953 25 V HN 0.478 nan 8.190 nan 0.000 0.483 26 P HA 0.159 nan 4.420 nan 0.000 0.280 26 P C -0.772 176.306 177.300 -0.369 0.000 1.300 26 P CA -0.121 62.757 63.100 -0.369 0.000 0.785 26 P CB 0.231 31.819 31.700 -0.187 0.000 0.874 27 W N 4.015 125.339 121.300 0.039 0.000 2.253 27 W HA 0.550 5.210 4.660 -0.000 0.000 0.348 27 W C -0.190 176.355 176.519 0.043 0.000 1.229 27 W CA -0.715 56.661 57.345 0.052 0.000 1.335 27 W CB 0.661 30.168 29.460 0.079 0.000 1.165 27 W HN 0.138 nan 8.180 nan 0.000 0.631 28 L N 2.319 123.778 121.223 0.394 0.000 2.543 28 L HA 0.361 4.701 4.340 -0.000 0.000 0.265 28 L C -1.077 175.896 176.870 0.172 0.000 0.945 28 L CA -0.948 54.022 54.840 0.217 0.000 0.869 28 L CB 1.382 43.543 42.059 0.171 0.000 1.294 28 L HN 0.322 nan 8.230 nan 0.000 0.405 29 L N 2.962 124.248 121.223 0.105 0.000 2.601 29 L HA 0.148 4.488 4.340 -0.000 0.000 0.277 29 L C 1.161 178.075 176.870 0.072 0.000 1.219 29 L CA 1.297 56.167 54.840 0.050 0.000 0.915 29 L CB 0.951 43.029 42.059 0.031 0.000 1.160 29 L HN 0.872 nan 8.230 nan 0.000 0.494 30 S N 5.016 120.746 115.700 0.051 0.000 2.371 30 S HA 0.249 4.719 4.470 -0.000 0.000 0.219 30 S C 0.025 174.760 174.600 0.226 0.000 1.040 30 S CA 0.551 58.831 58.200 0.134 0.000 0.958 30 S CB -0.026 63.265 63.200 0.152 0.000 0.860 30 S HN 0.695 nan 8.310 nan 0.000 0.487 31 F N 0.032 119.992 119.950 0.016 0.000 2.725 31 F HA 0.664 5.191 4.527 -0.000 0.000 0.309 31 F C -1.377 174.426 175.800 0.006 0.000 1.132 31 F CA -1.157 56.850 58.000 0.013 0.000 0.957 31 F CB 1.041 40.048 39.000 0.013 0.000 1.286 31 F HN -0.011 nan 8.300 nan 0.000 0.440 32 K N 3.301 123.740 120.400 0.064 0.000 2.471 32 K HA 0.635 4.955 4.320 -0.000 0.000 0.252 32 K C -1.811 174.886 176.600 0.163 0.000 0.938 32 K CA -0.813 55.441 56.287 -0.056 0.000 0.796 32 K CB 2.082 34.555 32.500 -0.046 0.000 1.161 32 K HN 1.030 nan 8.250 nan 0.000 0.425 33 R N 3.127 123.726 120.500 0.165 0.000 2.476 33 R HA 0.535 4.875 4.340 -0.000 0.000 0.305 33 R C -0.417 175.952 176.300 0.115 0.000 0.965 33 R CA 0.395 56.616 56.100 0.201 0.000 0.867 33 R CB 1.474 31.971 30.300 0.329 0.000 1.176 33 R HN 0.923 nan 8.270 nan 0.000 0.447 34 G N 1.531 110.381 108.800 0.084 0.000 2.627 34 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.214 34 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.214 34 G C 0.134 175.063 174.900 0.049 0.000 1.331 34 G CA -0.051 45.087 45.100 0.064 0.000 0.891 34 G HN 0.835 nan 8.290 nan 0.000 0.539 35 S N -1.675 114.054 115.700 0.048 0.000 2.554 35 S HA 0.543 5.012 4.470 -0.000 0.000 0.227 35 S C 2.326 176.954 174.600 0.047 0.000 1.050 35 S CA 1.269 59.492 58.200 0.039 0.000 0.927 35 S CB 0.502 63.723 63.200 0.035 0.000 0.859 35 S HN 2.210 nan 8.310 nan 0.000 0.494 36 A N 1.339 124.207 122.820 0.079 0.000 2.125 36 A HA 0.367 4.687 4.320 -0.000 0.000 0.219 36 A C 0.718 178.359 177.584 0.095 0.000 1.156 36 A CA 0.729 52.843 52.037 0.128 0.000 0.671 36 A CB -0.465 18.668 19.000 0.221 0.000 0.794 36 A HN 0.579 nan 8.150 nan 0.000 0.459 37 L N -1.418 119.826 121.223 0.036 0.000 2.409 37 L HA 0.613 4.953 4.340 -0.000 0.000 0.262 37 L C -0.555 176.275 176.870 -0.068 0.000 0.992 37 L CA -0.576 54.235 54.840 -0.049 0.000 0.817 37 L CB 2.313 44.326 42.059 -0.076 0.000 1.350 37 L HN 0.177 nan 8.230 nan 0.000 0.411 38 E N 0.382 120.526 120.200 -0.093 0.000 2.433 38 E HA 0.391 4.741 4.350 -0.000 0.000 0.278 38 E C -1.575 174.973 176.600 -0.087 0.000 0.976 38 E CA -0.909 55.446 56.400 -0.076 0.000 0.793 38 E CB 2.699 32.370 29.700 -0.047 0.000 1.311 38 E HN 0.499 nan 8.360 nan 0.000 0.460 39 E N 1.334 121.497 120.200 -0.060 0.000 2.277 39 E HA 0.397 4.747 4.350 -0.000 0.000 0.274 39 E C -0.634 175.956 176.600 -0.016 0.000 1.022 39 E CA -0.499 55.878 56.400 -0.038 0.000 0.853 39 E CB 1.421 31.114 29.700 -0.011 0.000 1.086 39 E HN 0.108 nan 8.360 nan 0.000 0.397 40 K N 2.688 123.089 120.400 0.003 0.000 2.707 40 K HA 0.051 4.371 4.320 -0.000 0.000 0.283 40 K C -1.300 175.312 176.600 0.020 0.000 1.105 40 K CA -0.255 56.034 56.287 0.004 0.000 1.018 40 K CB 0.524 33.016 32.500 -0.015 0.000 1.315 40 K HN 0.649 nan 8.250 nan 0.000 0.495 41 E N 3.097 123.312 120.200 0.024 0.000 2.230 41 E HA -0.341 4.009 4.350 -0.000 0.000 0.206 41 E C -0.340 176.293 176.600 0.054 0.000 1.309 41 E CA 0.816 57.230 56.400 0.022 0.000 0.697 41 E CB -1.290 28.405 29.700 -0.007 0.000 1.146 41 E HN 0.932 nan 8.360 nan 0.000 0.363 42 N N -0.501 118.268 118.700 0.116 0.000 2.741 42 N HA -0.227 4.513 4.740 -0.000 0.000 0.251 42 N C -0.701 175.001 175.510 0.320 0.000 1.112 42 N CA 1.718 54.914 53.050 0.244 0.000 0.750 42 N CB -0.124 38.457 38.487 0.156 0.000 1.119 42 N HN 0.378 nan 8.380 nan 0.000 0.561 43 K N 0.148 120.658 120.400 0.185 0.000 2.444 43 K HA 0.564 4.884 4.320 -0.000 0.000 0.252 43 K C -0.396 176.237 176.600 0.055 0.000 0.993 43 K CA -0.685 55.702 56.287 0.166 0.000 0.847 43 K CB 1.711 34.271 32.500 0.101 0.000 1.340 43 K HN 0.010 nan 8.250 nan 0.000 0.446 44 I N 2.654 123.223 120.570 -0.002 0.000 2.315 44 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 44 I C -0.687 175.346 176.117 -0.140 0.000 1.006 44 I CA -0.852 60.359 61.300 -0.148 0.000 1.265 44 I CB 0.925 38.722 38.000 -0.337 0.000 1.387 44 I HN 0.265 nan 8.210 nan 0.000 0.475 45 L N 8.430 129.575 121.223 -0.130 0.000 2.275 45 L HA 0.419 4.759 4.340 -0.000 0.000 0.288 45 L C -0.389 176.385 176.870 -0.161 0.000 1.046 45 L CA -0.253 54.513 54.840 -0.123 0.000 0.805 45 L CB 1.483 43.494 42.059 -0.079 0.000 1.193 45 L HN 0.283 nan 8.230 nan 0.000 0.426 46 V N 6.582 126.379 119.914 -0.194 0.000 2.427 46 V HA 0.265 4.385 4.120 -0.000 0.000 0.268 46 V C 0.894 176.927 176.094 -0.102 0.000 1.046 46 V CA -0.402 61.764 62.300 -0.223 0.000 0.970 46 V CB 0.727 32.359 31.823 -0.318 0.000 1.001 46 V HN 0.743 nan 8.190 nan 0.000 0.476 47 K N 2.909 123.286 120.400 -0.038 0.000 2.353 47 K HA 0.309 4.629 4.320 -0.000 0.000 0.195 47 K C 0.234 176.859 176.600 0.042 0.000 1.031 47 K CA 0.289 56.576 56.287 0.001 0.000 1.079 47 K CB 0.667 33.172 32.500 0.007 0.000 0.857 47 K HN 0.712 nan 8.250 nan 0.000 0.535 48 E N 0.704 120.964 120.200 0.100 0.000 2.291 48 E HA 0.082 4.432 4.350 -0.000 0.000 0.276 48 E C -0.910 175.815 176.600 0.208 0.000 0.896 48 E CA -0.386 56.092 56.400 0.130 0.000 0.774 48 E CB 1.989 31.769 29.700 0.134 0.000 1.227 48 E HN 0.024 nan 8.360 nan 0.000 0.413 49 T N 0.315 114.948 114.554 0.133 0.000 2.926 49 T HA 0.649 4.999 4.350 -0.000 0.000 0.307 49 T C 0.569 175.362 174.700 0.155 0.000 1.059 49 T CA 0.452 62.641 62.100 0.149 0.000 1.122 49 T CB 1.136 70.044 68.868 0.068 0.000 0.972 49 T HN 0.681 nan 8.240 nan 0.000 0.545 50 G N 1.092 109.993 108.800 0.167 0.000 2.344 50 G HA2 0.357 4.317 3.960 -0.000 0.000 0.282 50 G HA3 0.357 4.317 3.960 -0.000 0.000 0.282 50 G C -2.091 172.712 174.900 -0.162 0.000 1.281 50 G CA -1.076 44.008 45.100 -0.027 0.000 0.877 50 G HN 0.704 nan 8.290 nan 0.000 0.494 51 Y N -0.061 120.133 120.300 -0.177 0.000 2.328 51 Y HA 0.730 5.280 4.550 -0.000 0.000 0.337 51 Y C -0.209 175.548 175.900 -0.238 0.000 1.008 51 Y CA -0.199 57.874 58.100 -0.045 0.000 1.129 51 Y CB 1.392 39.847 38.460 -0.007 0.000 1.185 51 Y HN 0.361 nan 8.280 nan 0.000 0.476 52 F N 3.068 123.127 119.950 0.181 0.000 2.546 52 F HA 0.403 4.929 4.527 -0.000 0.000 0.320 52 F C -0.760 175.198 175.800 0.263 0.000 1.076 52 F CA -1.442 56.667 58.000 0.181 0.000 0.928 52 F CB 1.280 40.325 39.000 0.075 0.000 1.189 52 F HN 0.270 nan 8.300 nan 0.000 0.465 53 F N 4.171 124.307 119.950 0.310 0.000 2.405 53 F HA 0.725 5.252 4.527 -0.000 0.000 0.355 53 F C -0.935 175.031 175.800 0.278 0.000 1.121 53 F CA -1.149 57.004 58.000 0.256 0.000 1.112 53 F CB 0.384 39.505 39.000 0.203 0.000 1.126 53 F HN 0.265 nan 8.300 nan 0.000 0.481 54 I N 8.141 128.499 120.570 -0.353 0.000 2.465 54 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 54 I C -1.108 174.720 176.117 -0.482 0.000 1.014 54 I CA -0.942 60.179 61.300 -0.298 0.000 1.093 54 I CB 1.537 39.565 38.000 0.047 0.000 1.267 54 I HN 0.643 nan 8.210 nan 0.000 0.431 55 Y N 3.271 123.329 120.300 -0.403 0.000 2.665 55 Y HA 1.007 5.557 4.550 -0.000 0.000 0.336 55 Y C -0.178 175.709 175.900 -0.023 0.000 1.085 55 Y CA -1.454 56.443 58.100 -0.338 0.000 1.096 55 Y CB 1.941 40.285 38.460 -0.194 0.000 1.301 55 Y HN 0.632 nan 8.280 nan 0.000 0.493 56 G N 0.750 109.555 108.800 0.008 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 -2.644 172.206 174.900 -0.084 0.000 1.575 56 G CA -0.960 44.189 45.100 0.081 0.000 0.890 56 G HN 0.878 nan 8.290 nan 0.000 0.612 57 Q N 0.384 119.960 119.800 -0.373 0.000 2.397 57 Q HA 0.795 5.135 4.340 -0.000 0.000 0.275 57 Q C -1.688 173.960 176.000 -0.586 0.000 1.090 57 Q CA -0.840 54.704 55.803 -0.432 0.000 0.809 57 Q CB 2.993 31.388 28.738 -0.572 0.000 1.362 57 Q HN 0.587 nan 8.270 nan 0.000 0.431 58 V N 3.376 122.980 119.914 -0.516 0.000 2.888 58 V HA 0.402 4.522 4.120 -0.000 0.000 0.309 58 V C -0.932 174.770 176.094 -0.653 0.000 1.114 58 V CA -0.825 61.082 62.300 -0.655 0.000 0.940 58 V CB 2.077 33.334 31.823 -0.944 0.000 1.021 58 V HN 0.807 nan 8.190 nan 0.000 0.426 59 L N 4.775 125.675 121.223 -0.537 0.000 2.262 59 L HA 0.554 4.894 4.340 -0.000 0.000 0.288 59 L C -1.290 175.311 176.870 -0.447 0.000 1.035 59 L CA -0.412 54.206 54.840 -0.369 0.000 0.820 59 L CB 0.648 42.605 42.059 -0.170 0.000 1.204 59 L HN 0.647 nan 8.230 nan 0.000 0.424 60 Y N 2.368 122.646 120.300 -0.036 0.000 2.327 60 Y HA 0.171 4.720 4.550 -0.000 0.000 0.336 60 Y C 1.386 177.267 175.900 -0.032 0.000 1.035 60 Y CA -0.457 57.617 58.100 -0.043 0.000 1.165 60 Y CB 1.419 39.852 38.460 -0.044 0.000 1.181 60 Y HN 0.583 nan 8.280 nan 0.000 0.494 61 T N -2.376 112.240 114.554 0.103 0.000 3.200 61 T HA 0.091 4.441 4.350 -0.000 0.000 0.284 61 T C -0.206 174.525 174.700 0.052 0.000 1.009 61 T CA -0.503 61.630 62.100 0.056 0.000 0.907 61 T CB -0.034 68.846 68.868 0.019 0.000 1.120 61 T HN 0.488 nan 8.240 nan 0.000 0.534 62 D N 2.517 122.960 120.400 0.072 0.000 2.264 62 D HA 0.188 4.828 4.640 -0.000 0.000 0.249 62 D C 0.639 176.949 176.300 0.018 0.000 1.070 62 D CA -0.383 53.638 54.000 0.035 0.000 0.912 62 D CB 1.517 42.332 40.800 0.024 0.000 1.193 62 D HN 0.491 nan 8.370 nan 0.000 0.427 63 K N -0.188 120.220 120.400 0.014 0.000 2.498 63 K HA 0.104 4.424 4.320 -0.000 0.000 0.207 63 K C 0.360 176.977 176.600 0.029 0.000 1.033 63 K CA -0.406 55.892 56.287 0.019 0.000 1.138 63 K CB -0.174 32.341 32.500 0.026 0.000 0.860 63 K HN 0.196 nan 8.250 nan 0.000 0.490 64 T N -0.426 114.132 114.554 0.007 0.000 4.099 64 T HA -0.017 4.333 4.350 -0.000 0.000 0.223 64 T C 0.672 175.404 174.700 0.054 0.000 0.968 64 T CA -0.286 61.846 62.100 0.054 0.000 0.966 64 T CB -1.168 67.717 68.868 0.029 0.000 1.328 64 T HN 0.545 nan 8.240 nan 0.000 0.783 65 Y N -0.572 119.704 120.300 -0.039 0.000 4.053 65 Y HA -0.424 4.126 4.550 -0.000 0.000 0.361 65 Y C 0.019 175.883 175.900 -0.060 0.000 1.000 65 Y CA 1.141 59.217 58.100 -0.041 0.000 2.443 65 Y CB -1.743 36.697 38.460 -0.034 0.000 1.032 65 Y HN 1.046 nan 8.280 nan 0.000 0.520 66 A N 1.042 123.330 122.820 -0.887 0.000 2.500 66 A HA 0.686 5.006 4.320 -0.000 0.000 0.288 66 A C -0.638 176.581 177.584 -0.609 0.000 1.045 66 A CA -0.466 51.081 52.037 -0.816 0.000 0.830 66 A CB 0.818 19.094 19.000 -1.207 0.000 1.337 66 A HN 0.273 nan 8.150 nan 0.000 0.400 67 M N 0.986 120.257 119.600 -0.548 0.000 2.761 67 M HA 0.900 5.380 4.480 -0.000 0.000 0.305 67 M C 0.439 176.250 176.300 -0.815 0.000 1.235 67 M CA -0.124 54.729 55.300 -0.744 0.000 0.850 67 M CB 1.828 33.810 32.600 -1.030 0.000 1.744 67 M HN 1.579 nan 8.290 nan 0.000 0.480 68 G N 0.213 108.485 108.800 -0.880 0.000 2.325 68 G HA2 0.472 4.432 3.960 -0.000 0.000 0.297 68 G HA3 0.472 4.432 3.960 -0.000 0.000 0.297 68 G C -1.837 173.020 174.900 -0.071 0.000 1.448 68 G CA -0.784 44.072 45.100 -0.406 0.000 0.838 68 G HN 1.028 nan 8.290 nan 0.000 0.579 69 H N -1.410 117.637 119.070 -0.039 0.000 2.949 69 H HA 0.825 5.381 4.556 -0.000 0.000 0.356 69 H C -1.322 173.943 175.328 -0.104 0.000 1.212 69 H CA -1.081 54.916 56.048 -0.085 0.000 1.136 69 H CB 1.670 31.413 29.762 -0.033 0.000 1.869 69 H HN 0.561 nan 8.280 nan 0.000 0.556 70 L N 1.318 122.513 121.223 -0.047 0.000 2.362 70 L HA 0.506 4.846 4.340 -0.000 0.000 0.271 70 L C -0.270 176.596 176.870 -0.005 0.000 1.002 70 L CA -0.928 53.873 54.840 -0.065 0.000 0.818 70 L CB 2.429 44.437 42.059 -0.086 0.000 1.298 70 L HN 0.445 nan 8.230 nan 0.000 0.420 71 I N 2.496 123.080 120.570 0.024 0.000 2.359 71 I HA 0.294 4.464 4.170 -0.000 0.000 0.284 71 I C -0.364 175.748 176.117 -0.007 0.000 1.018 71 I CA -0.249 61.094 61.300 0.072 0.000 1.173 71 I CB 1.335 39.479 38.000 0.240 0.000 1.326 71 I HN 0.638 nan 8.210 nan 0.000 0.462 72 Q N 6.008 125.827 119.800 0.031 0.000 2.248 72 Q HA 0.601 4.940 4.340 -0.000 0.000 0.263 72 Q C -0.535 175.470 176.000 0.008 0.000 1.007 72 Q CA -0.989 54.817 55.803 0.005 0.000 0.877 72 Q CB 2.942 31.710 28.738 0.050 0.000 1.315 72 Q HN 0.477 nan 8.270 nan 0.000 0.454 73 R N 1.137 121.617 120.500 -0.033 0.000 2.534 73 R HA 0.328 4.668 4.340 -0.000 0.000 0.301 73 R C -1.207 175.074 176.300 -0.031 0.000 0.961 73 R CA -0.560 55.512 56.100 -0.047 0.000 0.871 73 R CB 1.080 31.328 30.300 -0.087 0.000 1.170 73 R HN 0.509 nan 8.270 nan 0.000 0.446 74 K N 4.148 124.527 120.400 -0.034 0.000 2.347 74 K HA 0.224 4.544 4.320 -0.000 0.000 0.262 74 K C -0.601 175.968 176.600 -0.051 0.000 1.052 74 K CA -0.475 55.794 56.287 -0.031 0.000 0.946 74 K CB 1.585 34.071 32.500 -0.024 0.000 1.220 74 K HN 0.361 nan 8.250 nan 0.000 0.450 75 K N 1.515 121.890 120.400 -0.042 0.000 2.448 75 K HA -0.019 4.301 4.320 -0.000 0.000 0.278 75 K C 1.113 177.672 176.600 -0.068 0.000 1.009 75 K CA -0.279 55.979 56.287 -0.048 0.000 0.995 75 K CB 0.819 33.317 32.500 -0.004 0.000 0.917 75 K HN 0.247 nan 8.250 nan 0.000 0.481 76 V N 1.945 121.775 119.914 -0.140 0.000 2.407 76 V HA -0.116 4.004 4.120 -0.000 0.000 0.245 76 V C 0.719 176.783 176.094 -0.050 0.000 1.041 76 V CA 1.197 63.393 62.300 -0.174 0.000 1.040 76 V CB -0.555 31.034 31.823 -0.390 0.000 0.671 76 V HN 0.639 nan 8.190 nan 0.000 0.455 77 H N -1.288 117.740 119.070 -0.071 0.000 2.479 77 H HA 0.646 5.202 4.556 -0.000 0.000 0.335 77 H C 0.387 175.617 175.328 -0.165 0.000 1.142 77 H CA -0.642 55.304 56.048 -0.170 0.000 1.234 77 H CB 2.202 31.894 29.762 -0.117 0.000 1.503 77 H HN -0.104 nan 8.280 nan 0.000 0.510 78 V N 0.752 120.524 119.914 -0.237 0.000 3.264 78 V HA 0.188 4.308 4.120 -0.000 0.000 0.217 78 V C -0.577 175.528 176.094 0.018 0.000 1.236 78 V CA -0.064 62.182 62.300 -0.090 0.000 1.287 78 V CB -0.116 31.668 31.823 -0.064 0.000 1.241 78 V HN 0.804 nan 8.190 nan 0.000 0.518 79 F N -0.198 119.762 119.950 0.016 0.000 2.144 79 F HA 0.193 4.720 4.527 -0.000 0.000 0.510 79 F C 1.202 177.005 175.800 0.005 0.000 1.277 79 F CA 0.489 58.492 58.000 0.006 0.000 1.638 79 F CB -1.587 37.417 39.000 0.008 0.000 2.620 79 F HN 0.705 nan 8.300 nan 0.000 0.724 80 G N 2.814 111.714 108.800 0.167 0.000 2.672 80 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.324 80 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.324 80 G C 0.448 175.387 174.900 0.066 0.000 1.286 80 G CA 0.863 46.022 45.100 0.098 0.000 1.004 80 G HN 1.651 nan 8.290 nan 0.000 0.548 81 D N 1.476 121.911 120.400 0.058 0.000 2.460 81 D HA 0.210 4.850 4.640 -0.000 0.000 0.229 81 D C 0.550 176.876 176.300 0.044 0.000 1.170 81 D CA 0.191 54.215 54.000 0.040 0.000 0.827 81 D CB -0.263 40.555 40.800 0.029 0.000 0.973 81 D HN 0.651 nan 8.370 nan 0.000 0.496 82 E N 0.121 120.360 120.200 0.064 0.000 2.383 82 E HA 0.199 4.549 4.350 -0.000 0.000 0.264 82 E C -0.382 176.243 176.600 0.041 0.000 1.050 82 E CA -0.546 55.892 56.400 0.064 0.000 0.896 82 E CB 1.151 30.915 29.700 0.106 0.000 0.982 82 E HN 0.145 nan 8.360 nan 0.000 0.424 83 L N 1.846 123.087 121.223 0.030 0.000 2.292 83 L HA 0.041 4.381 4.340 -0.000 0.000 0.284 83 L C 1.316 178.197 176.870 0.017 0.000 1.065 83 L CA 0.324 55.175 54.840 0.017 0.000 0.806 83 L CB 1.383 43.449 42.059 0.012 0.000 1.175 83 L HN 0.508 nan 8.230 nan 0.000 0.431 84 S N 2.463 118.168 115.700 0.009 0.000 2.607 84 S HA 0.099 4.569 4.470 -0.000 0.000 0.224 84 S C 0.492 175.091 174.600 -0.002 0.000 0.969 84 S CA 0.048 58.250 58.200 0.003 0.000 0.927 84 S CB 0.037 63.233 63.200 -0.007 0.000 0.772 84 S HN 0.404 nan 8.310 nan 0.000 0.533 85 L N 2.856 124.080 121.223 0.001 0.000 2.318 85 L HA 0.576 4.915 4.340 -0.000 0.000 0.277 85 L C -1.260 175.610 176.870 -0.001 0.000 1.008 85 L CA -0.454 54.387 54.840 0.003 0.000 0.846 85 L CB 1.323 43.391 42.059 0.014 0.000 1.220 85 L HN 0.034 nan 8.230 nan 0.000 0.423 86 V N 3.444 123.348 119.914 -0.017 0.000 2.483 86 V HA 0.457 4.577 4.120 -0.000 0.000 0.295 86 V C 0.460 176.519 176.094 -0.058 0.000 1.035 86 V CA -0.564 61.715 62.300 -0.035 0.000 0.896 86 V CB 2.055 33.849 31.823 -0.049 0.000 0.986 86 V HN 0.814 nan 8.190 nan 0.000 0.447 87 T N 5.074 119.589 114.554 -0.065 0.000 2.756 87 T HA 0.656 5.006 4.350 -0.000 0.000 0.290 87 T C -0.846 173.746 174.700 -0.179 0.000 0.985 87 T CA -0.552 61.493 62.100 -0.092 0.000 0.955 87 T CB 0.428 69.270 68.868 -0.042 0.000 0.930 87 T HN 0.199 nan 8.240 nan 0.000 0.451 88 L N 6.089 127.106 121.223 -0.343 0.000 2.343 88 L HA 0.618 4.958 4.340 -0.000 0.000 0.275 88 L C 0.966 177.446 176.870 -0.650 0.000 1.056 88 L CA -0.472 53.937 54.840 -0.719 0.000 0.804 88 L CB -0.333 40.938 42.059 -1.313 0.000 1.203 88 L HN 0.975 nan 8.230 nan 0.000 0.440 89 F N -0.849 119.093 119.950 -0.013 0.000 2.507 89 F HA -0.381 4.146 4.527 -0.000 0.000 0.745 89 F C 0.953 176.709 175.800 -0.073 0.000 0.517 89 F CA 0.826 58.803 58.000 -0.038 0.000 0.793 89 F CB -0.950 38.020 39.000 -0.050 0.000 1.733 89 F HN 0.735 nan 8.300 nan 0.000 0.275 90 R N 0.782 121.344 120.500 0.104 0.000 1.200 90 R HA -0.094 4.246 4.340 -0.000 0.000 0.419 90 R C -1.197 175.031 176.300 -0.121 0.000 1.345 90 R CA 0.572 56.627 56.100 -0.075 0.000 1.193 90 R CB -1.518 28.742 30.300 -0.065 0.000 3.456 90 R HN 1.309 nan 8.270 nan 0.000 0.497 91 C N 3.690 122.833 119.300 -0.262 0.000 2.913 91 C HA 1.002 5.461 4.460 -0.000 0.000 0.322 91 C C 0.190 175.062 174.990 -0.197 0.000 1.292 91 C CA -1.054 57.844 59.018 -0.200 0.000 1.649 91 C CB 1.332 28.951 27.740 -0.202 0.000 2.139 91 C HN 0.739 nan 8.230 nan 0.000 0.475 92 I N 0.731 121.220 120.570 -0.135 0.000 2.865 92 I HA 0.534 4.704 4.170 -0.000 0.000 0.302 92 I C -1.024 175.020 176.117 -0.122 0.000 1.140 92 I CA -0.383 60.819 61.300 -0.163 0.000 1.021 92 I CB 2.111 40.024 38.000 -0.146 0.000 1.233 92 I HN 0.649 nan 8.210 nan 0.000 0.427 93 Q N 3.503 123.198 119.800 -0.175 0.000 2.280 93 Q HA 0.341 4.680 4.340 -0.000 0.000 0.259 93 Q C -1.448 174.461 176.000 -0.152 0.000 0.964 93 Q CA -0.733 55.005 55.803 -0.108 0.000 0.844 93 Q CB 2.631 31.354 28.738 -0.026 0.000 1.334 93 Q HN 0.543 nan 8.270 nan 0.000 0.423 94 N N 2.296 120.940 118.700 -0.094 0.000 2.441 94 N HA 0.203 4.943 4.740 -0.000 0.000 0.251 94 N C -0.210 175.263 175.510 -0.061 0.000 1.242 94 N CA 0.444 53.444 53.050 -0.083 0.000 0.898 94 N CB 0.597 39.081 38.487 -0.006 0.000 1.100 94 N HN 0.405 nan 8.380 nan 0.000 0.443 95 M N 1.810 121.375 119.600 -0.058 0.000 2.578 95 M HA 0.501 4.980 4.480 -0.000 0.000 0.321 95 M C -1.974 174.339 176.300 0.021 0.000 1.182 95 M CA -2.164 53.123 55.300 -0.021 0.000 0.965 95 M CB 0.785 33.358 32.600 -0.045 0.000 1.694 95 M HN 0.235 nan 8.290 nan 0.000 0.461 96 P HA 0.311 nan 4.420 nan 0.000 0.307 96 P C 0.057 177.378 177.300 0.034 0.000 1.306 96 P CA -0.230 62.889 63.100 0.031 0.000 0.742 96 P CB 0.969 32.685 31.700 0.027 0.000 1.349 97 E N -1.671 118.547 120.200 0.030 0.000 2.434 97 E HA -0.019 4.331 4.350 -0.000 0.000 0.207 97 E C 1.227 177.840 176.600 0.022 0.000 0.929 97 E CA 0.442 56.859 56.400 0.029 0.000 1.001 97 E CB 0.069 29.785 29.700 0.026 0.000 1.016 97 E HN 0.539 nan 8.360 nan 0.000 0.502 98 T N -1.312 113.255 114.554 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 0.079 62.190 62.100 0.018 0.000 1.234 98 T CB -0.111 68.766 68.868 0.016 0.000 0.931 98 T HN 0.007 nan 8.240 nan 0.000 0.417 99 L N 2.836 124.071 121.223 0.019 0.000 2.599 99 L HA 0.449 4.788 4.340 -0.000 0.000 0.241 99 L C -2.711 174.173 176.870 0.024 0.000 1.207 99 L CA -2.126 52.725 54.840 0.020 0.000 0.987 99 L CB 0.817 42.886 42.059 0.017 0.000 1.318 99 L HN 0.130 nan 8.230 nan 0.000 0.458 100 P HA -0.052 nan 4.420 nan 0.000 0.258 100 P C -0.524 176.800 177.300 0.039 0.000 1.172 100 P CA 0.631 63.752 63.100 0.035 0.000 0.762 100 P CB 0.252 31.974 31.700 0.036 0.000 0.764 101 N N 3.279 122.008 118.700 0.047 0.000 3.153 101 N HA 0.075 4.815 4.740 -0.000 0.000 0.208 101 N C -0.334 175.210 175.510 0.058 0.000 1.462 101 N CA -0.298 52.779 53.050 0.045 0.000 0.754 101 N CB 0.530 39.036 38.487 0.032 0.000 1.558 101 N HN 0.237 nan 8.380 nan 0.000 0.605 102 N N 0.210 118.964 118.700 0.090 0.000 2.612 102 N HA 0.002 4.742 4.740 -0.000 0.000 0.224 102 N C -0.084 175.489 175.510 0.106 0.000 1.051 102 N CA 0.740 53.854 53.050 0.108 0.000 0.889 102 N CB 0.299 38.867 38.487 0.134 0.000 1.449 102 N HN 0.512 nan 8.380 nan 0.000 0.442 103 S N 0.183 115.935 115.700 0.087 0.000 3.153 103 S HA -0.210 4.260 4.470 -0.000 0.000 0.856 103 S C -0.622 174.053 174.600 0.124 0.000 1.042 103 S CA 0.069 58.278 58.200 0.015 0.000 1.234 103 S CB -1.423 61.782 63.200 0.009 0.000 0.879 103 S HN 0.465 nan 8.310 nan 0.000 0.260 104 C N 7.062 126.455 119.300 0.156 0.000 2.642 104 C HA 0.689 5.148 4.460 -0.000 0.000 0.344 104 C C -0.780 174.379 174.990 0.282 0.000 1.110 104 C CA -0.531 58.630 59.018 0.239 0.000 1.298 104 C CB 0.840 28.759 27.740 0.299 0.000 1.827 104 C HN 1.118 nan 8.230 nan 0.000 0.467 105 Y N 3.974 124.346 120.300 0.120 0.000 2.420 105 Y HA 0.749 5.298 4.550 -0.000 0.000 0.334 105 Y C 0.016 175.984 175.900 0.113 0.000 1.094 105 Y CA 0.250 58.429 58.100 0.131 0.000 1.126 105 Y CB 1.574 40.116 38.460 0.136 0.000 1.217 105 Y HN 0.745 nan 8.280 nan 0.000 0.462 106 S N 3.333 118.746 115.700 -0.479 0.000 2.535 106 S HA 0.878 5.348 4.470 -0.000 0.000 0.272 106 S C -1.771 172.485 174.600 -0.573 0.000 1.149 106 S CA 0.012 58.017 58.200 -0.325 0.000 0.888 106 S CB 0.899 64.002 63.200 -0.162 0.000 1.110 106 S HN 1.254 nan 8.310 nan 0.000 0.463 107 A N 1.882 124.414 122.820 -0.479 0.000 2.610 107 A HA 1.024 5.344 4.320 -0.000 0.000 0.291 107 A C -0.099 176.933 177.584 -0.920 0.000 1.086 107 A CA -0.167 51.471 52.037 -0.666 0.000 0.677 107 A CB 1.048 19.805 19.000 -0.406 0.000 1.278 107 A HN 1.770 nan 8.150 nan 0.000 0.414 108 G N -0.886 107.185 108.800 -1.215 0.000 2.495 108 G HA2 0.567 4.527 3.960 -0.000 0.000 0.294 108 G HA3 0.567 4.527 3.960 -0.000 0.000 0.294 108 G C -1.713 173.149 174.900 -0.064 0.000 1.397 108 G CA -0.532 44.073 45.100 -0.824 0.000 0.790 108 G HN 0.811 nan 8.290 nan 0.000 0.486 109 I N 0.538 121.297 120.570 0.315 0.000 2.493 109 I HA 0.717 4.887 4.170 -0.000 0.000 0.298 109 I C 0.344 176.739 176.117 0.464 0.000 0.998 109 I CA -0.747 60.810 61.300 0.428 0.000 1.137 109 I CB 1.979 40.203 38.000 0.374 0.000 1.310 109 I HN 0.809 nan 8.210 nan 0.000 0.445 110 A N 5.277 128.333 122.820 0.393 0.000 2.572 110 A HA 0.587 4.907 4.320 -0.000 0.000 0.295 110 A C -1.209 176.459 177.584 0.139 0.000 1.072 110 A CA -0.767 51.415 52.037 0.241 0.000 0.691 110 A CB 1.863 20.939 19.000 0.127 0.000 1.291 110 A HN 0.673 nan 8.150 nan 0.000 0.404 111 K N 1.451 121.821 120.400 -0.049 0.000 2.183 111 K HA 0.717 5.036 4.320 -0.000 0.000 0.274 111 K C -1.303 175.227 176.600 -0.117 0.000 1.009 111 K CA -0.282 55.807 56.287 -0.330 0.000 0.888 111 K CB 0.461 32.614 32.500 -0.579 0.000 1.078 111 K HN 0.623 nan 8.250 nan 0.000 0.459 112 L N 2.588 123.799 121.223 -0.020 0.000 2.309 112 L HA 0.533 4.873 4.340 -0.000 0.000 0.261 112 L C -0.442 176.424 176.870 -0.007 0.000 1.021 112 L CA -1.028 53.784 54.840 -0.047 0.000 0.823 112 L CB 2.196 44.135 42.059 -0.200 0.000 1.366 112 L HN 0.672 nan 8.230 nan 0.000 0.423 113 E N -0.161 120.001 120.200 -0.064 0.000 2.336 113 E HA 0.314 4.663 4.350 -0.000 0.000 0.267 113 E C -1.317 175.230 176.600 -0.088 0.000 0.906 113 E CA -0.980 55.390 56.400 -0.050 0.000 0.781 113 E CB 2.122 31.776 29.700 -0.078 0.000 1.261 113 E HN 0.444 nan 8.360 nan 0.000 0.436 114 E N 0.248 120.416 120.200 -0.054 0.000 2.694 114 E HA -0.035 4.315 4.350 -0.000 0.000 0.250 114 E C 0.656 177.185 176.600 -0.120 0.000 0.963 114 E CA 1.384 57.747 56.400 -0.061 0.000 0.949 114 E CB 0.147 29.831 29.700 -0.026 0.000 0.911 114 E HN 0.858 nan 8.360 nan 0.000 0.500 115 G N 3.805 112.539 108.800 -0.110 0.000 2.232 115 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.226 115 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.226 115 G C 0.034 174.855 174.900 -0.131 0.000 0.996 115 G CA -0.067 44.962 45.100 -0.119 0.000 0.626 115 G HN 0.570 nan 8.290 nan 0.000 0.509 116 D N 1.645 121.954 120.400 -0.152 0.000 2.382 116 D HA 0.483 5.123 4.640 -0.000 0.000 0.240 116 D C 0.587 176.805 176.300 -0.136 0.000 1.146 116 D CA 0.560 54.474 54.000 -0.144 0.000 0.897 116 D CB 0.683 41.386 40.800 -0.161 0.000 1.197 116 D HN 0.593 nan 8.370 nan 0.000 0.432 117 E N 0.535 120.674 120.200 -0.102 0.000 2.266 117 E HA 0.483 4.832 4.350 -0.000 0.000 0.268 117 E C -0.574 175.996 176.600 -0.049 0.000 0.879 117 E CA -0.712 55.642 56.400 -0.078 0.000 0.762 117 E CB 2.092 31.768 29.700 -0.040 0.000 1.199 117 E HN 0.195 nan 8.360 nan 0.000 0.422 118 L N 2.583 123.786 121.223 -0.033 0.000 2.331 118 L HA 0.470 4.809 4.340 -0.000 0.000 0.275 118 L C -0.235 176.790 176.870 0.258 0.000 1.022 118 L CA -0.620 54.257 54.840 0.063 0.000 0.812 118 L CB 1.469 43.499 42.059 -0.047 0.000 1.257 118 L HN 0.588 nan 8.230 nan 0.000 0.435 119 Q N 2.432 122.425 119.800 0.321 0.000 2.482 119 Q HA 0.531 4.871 4.340 -0.000 0.000 0.286 119 Q C -1.900 174.091 176.000 -0.015 0.000 1.007 119 Q CA -0.962 55.007 55.803 0.276 0.000 0.801 119 Q CB 2.678 31.569 28.738 0.254 0.000 1.455 119 Q HN 0.360 nan 8.270 nan 0.000 0.398 120 L N 1.740 122.800 121.223 -0.271 0.000 2.305 120 L HA 0.871 5.211 4.340 -0.000 0.000 0.284 120 L C -1.411 175.365 176.870 -0.156 0.000 1.013 120 L CA -0.074 54.535 54.840 -0.385 0.000 0.819 120 L CB 0.882 42.538 42.059 -0.673 0.000 1.227 120 L HN 0.950 nan 8.230 nan 0.000 0.417 121 A N 6.294 128.987 122.820 -0.211 0.000 2.386 121 A HA 0.770 5.090 4.320 -0.000 0.000 0.311 121 A C -0.853 176.440 177.584 -0.485 0.000 1.068 121 A CA -0.562 51.172 52.037 -0.506 0.000 0.743 121 A CB 1.202 19.942 19.000 -0.435 0.000 1.258 121 A HN 0.646 nan 8.150 nan 0.000 0.429 122 I N 2.659 122.854 120.570 -0.625 0.000 2.330 122 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 122 I C -2.164 173.530 176.117 -0.705 0.000 1.001 122 I CA -2.064 58.963 61.300 -0.455 0.000 1.193 122 I CB 2.307 40.158 38.000 -0.249 0.000 1.345 122 I HN 0.364 nan 8.210 nan 0.000 0.461 123 P HA 0.166 nan 4.420 nan 0.000 0.238 123 P C -0.539 176.579 177.300 -0.304 0.000 1.714 123 P CA 0.330 62.972 63.100 -0.764 0.000 0.908 123 P CB -0.118 31.298 31.700 -0.473 0.000 1.893 124 R N -0.089 120.276 120.500 -0.225 0.000 2.739 124 R HA 0.231 4.571 4.340 -0.000 0.000 0.271 124 R C 0.837 177.129 176.300 -0.014 0.000 1.010 124 R CA -0.722 55.329 56.100 -0.082 0.000 0.897 124 R CB 1.695 31.933 30.300 -0.102 0.000 1.236 124 R HN 0.061 nan 8.270 nan 0.000 0.466 125 E N 0.773 120.984 120.200 0.019 0.000 2.028 125 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 125 E C -0.131 176.482 176.600 0.022 0.000 0.984 125 E CA 1.251 57.675 56.400 0.040 0.000 0.800 125 E CB 0.135 29.858 29.700 0.038 0.000 0.758 125 E HN 0.357 nan 8.360 nan 0.000 0.448 126 N N -0.322 118.380 118.700 0.004 0.000 2.703 126 N HA 0.229 4.969 4.740 -0.000 0.000 0.283 126 N C -1.386 174.117 175.510 -0.012 0.000 1.851 126 N CA -0.112 52.937 53.050 -0.002 0.000 0.826 126 N CB 1.579 40.068 38.487 0.003 0.000 1.239 126 N HN 0.070 nan 8.380 nan 0.000 0.495 127 A N 0.828 123.634 122.820 -0.024 0.000 2.584 127 A HA -0.026 4.294 4.320 -0.000 0.000 0.239 127 A C 0.312 177.895 177.584 -0.001 0.000 1.043 127 A CA 0.427 52.455 52.037 -0.014 0.000 0.756 127 A CB 0.215 19.205 19.000 -0.017 0.000 0.963 127 A HN 0.299 nan 8.150 nan 0.000 0.511 128 Q N 1.429 121.240 119.800 0.019 0.000 2.369 128 Q HA 0.430 4.770 4.340 -0.000 0.000 0.247 128 Q C -0.828 175.187 176.000 0.025 0.000 1.083 128 Q CA 0.276 56.088 55.803 0.015 0.000 0.905 128 Q CB 0.458 29.207 28.738 0.019 0.000 1.305 128 Q HN 0.583 nan 8.270 nan 0.000 0.465 129 I N 0.319 120.874 120.570 -0.024 0.000 2.846 129 I HA 0.289 4.459 4.170 -0.000 0.000 0.307 129 I C -0.024 176.038 176.117 -0.093 0.000 1.053 129 I CA -0.577 60.673 61.300 -0.083 0.000 1.050 129 I CB 2.212 40.129 38.000 -0.137 0.000 1.239 129 I HN 0.303 nan 8.210 nan 0.000 0.439 130 S N 3.830 119.456 115.700 -0.124 0.000 2.442 130 S HA 0.466 4.936 4.470 -0.000 0.000 0.297 130 S C -0.147 174.397 174.600 -0.094 0.000 1.131 130 S CA -0.395 57.754 58.200 -0.086 0.000 1.092 130 S CB 0.320 63.478 63.200 -0.069 0.000 0.998 130 S HN 0.402 nan 8.310 nan 0.000 0.478 131 L N 4.452 125.635 121.223 -0.066 0.000 2.851 131 L HA 0.435 4.775 4.340 -0.000 0.000 0.237 131 L C -0.041 176.829 176.870 0.000 0.000 1.257 131 L CA 0.144 54.949 54.840 -0.058 0.000 1.061 131 L CB -0.321 41.696 42.059 -0.070 0.000 1.372 131 L HN 0.549 nan 8.230 nan 0.000 0.493 132 D N -0.648 119.762 120.400 0.016 0.000 2.255 132 D HA 0.233 4.873 4.640 -0.000 0.000 0.249 132 D C 1.393 177.761 176.300 0.113 0.000 1.078 132 D CA 0.287 54.320 54.000 0.055 0.000 0.896 132 D CB 1.839 42.666 40.800 0.046 0.000 1.194 132 D HN 0.162 nan 8.370 nan 0.000 0.429 133 G N 2.021 110.900 108.800 0.132 0.000 2.475 133 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 133 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 133 G C 0.930 175.978 174.900 0.247 0.000 1.125 133 G CA 0.709 45.923 45.100 0.190 0.000 0.755 133 G HN 0.493 nan 8.290 nan 0.000 0.565 134 D N 0.789 121.306 120.400 0.195 0.000 2.085 134 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 134 D C 2.951 179.461 176.300 0.350 0.000 0.981 134 D CA 1.814 55.951 54.000 0.229 0.000 0.834 134 D CB -0.956 39.930 40.800 0.143 0.000 0.992 134 D HN 0.382 nan 8.370 nan 0.000 0.457 135 V N 0.109 120.141 119.914 0.196 0.000 2.427 135 V HA -0.046 4.073 4.120 -0.000 0.000 0.248 135 V C 1.254 177.314 176.094 -0.056 0.000 1.051 135 V CA 1.564 63.919 62.300 0.092 0.000 1.048 135 V CB -1.202 30.627 31.823 0.011 0.000 0.666 135 V HN 0.253 nan 8.190 nan 0.000 0.456 136 T N 0.426 114.983 114.554 0.006 0.000 2.840 136 T HA 0.727 5.077 4.350 -0.000 0.000 0.287 136 T C -0.942 173.873 174.700 0.191 0.000 0.991 136 T CA -0.555 61.473 62.100 -0.120 0.000 0.964 136 T CB 1.349 70.140 68.868 -0.129 0.000 0.954 136 T HN 0.714 nan 8.240 nan 0.000 0.438 137 F N 1.109 121.209 119.950 0.249 0.000 2.685 137 F HA 0.900 5.426 4.527 -0.000 0.000 0.315 137 F C -1.919 173.880 175.800 -0.001 0.000 1.126 137 F CA -2.230 55.877 58.000 0.179 0.000 0.950 137 F CB 1.243 40.359 39.000 0.193 0.000 1.360 137 F HN 0.505 nan 8.300 nan 0.000 0.469 138 F N 1.438 121.181 119.950 -0.345 0.000 2.529 138 F HA 0.785 5.312 4.527 -0.000 0.000 0.320 138 F C 0.401 175.810 175.800 -0.652 0.000 1.118 138 F CA -1.413 56.222 58.000 -0.610 0.000 0.915 138 F CB 1.797 40.077 39.000 -1.200 0.000 1.161 138 F HN 0.823 nan 8.300 nan 0.000 0.445 139 G N 2.977 111.118 108.800 -1.098 0.000 2.820 139 G HA2 0.462 4.422 3.960 -0.000 0.000 0.158 139 G HA3 0.462 4.422 3.960 -0.000 0.000 0.158 139 G C -0.552 173.657 174.900 -1.152 0.000 1.715 139 G CA 0.189 44.069 45.100 -2.032 0.000 1.057 139 G HN 1.780 nan 8.290 nan 0.000 0.525 140 A N -1.924 120.475 122.820 -0.701 0.000 2.428 140 A HA 0.147 4.467 4.320 -0.000 0.000 0.683 140 A C -0.637 176.989 177.584 0.070 0.000 0.154 140 A CA 0.400 52.282 52.037 -0.257 0.000 0.065 140 A CB -1.644 17.090 19.000 -0.443 0.000 3.954 140 A HN 1.858 nan 8.150 nan 0.000 0.545 141 L N 2.405 123.820 121.223 0.319 0.000 2.464 141 L HA 0.786 5.126 4.340 -0.000 0.000 0.266 141 L C -0.128 176.944 176.870 0.336 0.000 0.965 141 L CA -0.768 54.281 54.840 0.349 0.000 0.833 141 L CB 1.553 43.859 42.059 0.413 0.000 1.296 141 L HN 0.799 nan 8.230 nan 0.000 0.405 142 K N 4.916 125.421 120.400 0.174 0.000 2.258 142 K HA 0.491 4.811 4.320 -0.000 0.000 0.284 142 K C -0.974 175.550 176.600 -0.126 0.000 1.051 142 K CA -0.527 55.637 56.287 -0.204 0.000 0.923 142 K CB 0.829 33.137 32.500 -0.321 0.000 1.046 142 K HN 0.644 nan 8.250 nan 0.000 0.474 143 L N 4.938 126.068 121.223 -0.154 0.000 2.439 143 L HA 0.280 4.620 4.340 -0.000 0.000 0.261 143 L C 0.452 177.277 176.870 -0.076 0.000 1.153 143 L CA -0.748 54.059 54.840 -0.056 0.000 0.808 143 L CB 0.536 42.599 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