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 1dhi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPASLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 I N 3.117 123.756 120.570 0.116 0.000 2.377 2 I HA 0.528 4.698 4.170 0.001 0.000 0.293 2 I C -0.370 175.849 176.117 0.170 0.000 0.987 2 I CA -0.376 61.005 61.300 0.134 0.000 1.185 2 I CB 2.169 40.287 38.000 0.197 0.000 1.341 2 I HN 0.662 nan 8.210 nan 0.000 0.455 3 S N 6.270 122.059 115.700 0.148 0.000 2.542 3 S HA 0.697 5.167 4.470 0.001 0.000 0.293 3 S C -0.878 173.832 174.600 0.183 0.000 1.089 3 S CA -0.621 57.712 58.200 0.221 0.000 0.961 3 S CB 2.119 65.520 63.200 0.336 0.000 1.062 3 S HN 0.213 nan 8.310 nan 0.000 0.483 4 L N 2.215 123.580 121.223 0.236 0.000 2.329 4 L HA 0.646 4.987 4.340 0.001 0.000 0.279 4 L C -0.593 176.406 176.870 0.215 0.000 1.014 4 L CA -0.378 54.611 54.840 0.248 0.000 0.814 4 L CB 1.399 43.622 42.059 0.275 0.000 1.257 4 L HN 0.703 nan 8.230 nan 0.000 0.424 5 I N 2.461 123.159 120.570 0.214 0.000 2.466 5 I HA 0.847 5.017 4.170 0.001 0.000 0.289 5 I C -1.009 175.244 176.117 0.226 0.000 1.026 5 I CA -0.162 61.239 61.300 0.169 0.000 1.078 5 I CB 1.433 39.436 38.000 0.006 0.000 1.249 5 I HN 0.716 nan 8.210 nan 0.000 0.429 6 A N 5.426 128.280 122.820 0.058 0.000 2.587 6 A HA 0.916 5.237 4.320 0.001 0.000 0.293 6 A C -1.609 175.956 177.584 -0.032 0.000 1.087 6 A CA -0.499 51.540 52.037 0.004 0.000 0.692 6 A CB 1.707 20.387 19.000 -0.532 0.000 1.291 6 A HN 0.921 nan 8.150 nan 0.000 0.407 7 A N 1.369 124.216 122.820 0.045 0.000 2.291 7 A HA 0.699 5.020 4.320 0.001 0.000 0.311 7 A C -0.829 176.770 177.584 0.026 0.000 1.224 7 A CA -0.326 51.704 52.037 -0.011 0.000 0.821 7 A CB 0.119 19.145 19.000 0.045 0.000 1.172 7 A HN 0.853 nan 8.150 nan 0.000 0.494 8 L N 2.234 123.401 121.223 -0.093 0.000 2.346 8 L HA 0.786 5.126 4.340 0.001 0.000 0.276 8 L C 0.628 177.538 176.870 0.066 0.000 1.006 8 L CA -0.694 54.159 54.840 0.022 0.000 0.817 8 L CB 1.769 43.807 42.059 -0.035 0.000 1.272 8 L HN 0.740 nan 8.230 nan 0.000 0.421 9 A N 2.065 125.001 122.820 0.192 0.000 2.336 9 A HA 0.645 4.965 4.320 0.001 0.000 0.291 9 A C 0.106 177.774 177.584 0.141 0.000 1.266 9 A CA -0.426 51.723 52.037 0.188 0.000 0.891 9 A CB 0.873 20.048 19.000 0.291 0.000 1.366 9 A HN 0.652 nan 8.150 nan 0.000 0.507 10 V N -1.144 118.842 119.914 0.120 0.000 2.788 10 V HA 0.296 4.417 4.120 0.001 0.000 0.307 10 V C -0.094 176.079 176.094 0.132 0.000 1.069 10 V CA 1.004 63.371 62.300 0.111 0.000 1.173 10 V CB -0.061 31.815 31.823 0.088 0.000 0.925 10 V HN 0.940 nan 8.190 nan 0.000 0.492 11 D N 2.526 123.010 120.400 0.140 0.000 3.090 11 D HA -0.207 4.433 4.640 0.001 0.000 0.215 11 D C 0.792 177.264 176.300 0.287 0.000 1.140 11 D CA 1.187 55.297 54.000 0.184 0.000 0.937 11 D CB -1.151 39.764 40.800 0.192 0.000 1.108 11 D HN 1.086 nan 8.370 nan 0.000 0.420 12 R N -2.802 117.843 120.500 0.241 0.000 3.875 12 R HA -0.209 4.132 4.340 0.001 0.000 0.321 12 R C -0.030 176.415 176.300 0.241 0.000 1.196 12 R CA 0.819 57.090 56.100 0.286 0.000 0.868 12 R CB -2.339 28.176 30.300 0.358 0.000 1.333 12 R HN 0.243 nan 8.270 nan 0.000 0.522 13 V N 2.658 122.638 119.914 0.109 0.000 2.637 13 V HA 0.295 4.416 4.120 0.001 0.000 0.296 13 V C 1.005 177.126 176.094 0.044 0.000 1.046 13 V CA 0.357 62.590 62.300 -0.112 0.000 1.066 13 V CB 0.922 32.683 31.823 -0.104 0.000 0.968 13 V HN 0.279 nan 8.190 nan 0.000 0.483 14 I N 1.539 122.128 120.570 0.031 0.000 3.108 14 I HA 0.900 5.070 4.170 0.001 0.000 0.312 14 I C 0.548 176.685 176.117 0.033 0.000 1.095 14 I CA -1.033 60.344 61.300 0.127 0.000 1.000 14 I CB 1.913 40.073 38.000 0.267 0.000 1.229 14 I HN 0.608 nan 8.210 nan 0.000 0.454 15 G N 1.500 110.318 108.800 0.031 0.000 2.554 15 G HA2 0.321 4.281 3.960 0.001 0.000 0.238 15 G HA3 0.321 4.281 3.960 0.001 0.000 0.238 15 G C -0.112 174.772 174.900 -0.026 0.000 1.259 15 G CA -0.423 44.650 45.100 -0.046 0.000 0.843 15 G HN 0.915 nan 8.290 nan 0.000 0.582 16 M N 0.257 119.811 119.600 -0.077 0.000 2.971 16 M HA 0.332 4.813 4.480 0.001 0.000 0.238 16 M C 1.643 177.830 176.300 -0.189 0.000 1.582 16 M CA 0.850 56.078 55.300 -0.121 0.000 1.223 16 M CB 0.605 33.135 32.600 -0.115 0.000 1.238 16 M HN 0.708 nan 8.290 nan 0.000 0.568 17 E N -0.405 119.717 120.200 -0.129 0.000 3.566 17 E HA 0.178 4.529 4.350 0.001 0.000 0.241 17 E C -0.345 176.227 176.600 -0.046 0.000 1.208 17 E CA -0.179 56.174 56.400 -0.079 0.000 1.773 17 E CB 0.430 30.085 29.700 -0.076 0.000 1.818 17 E HN 0.422 nan 8.360 nan 0.000 0.865 18 N N 0.918 119.575 118.700 -0.071 0.000 2.444 18 N HA 0.357 5.097 4.740 0.001 0.000 0.255 18 N C -0.537 174.902 175.510 -0.119 0.000 1.255 18 N CA -0.008 52.994 53.050 -0.080 0.000 0.933 18 N CB 1.096 39.534 38.487 -0.081 0.000 1.143 18 N HN 0.288 nan 8.380 nan 0.000 0.453 19 A N 1.966 124.711 122.820 -0.125 0.000 2.483 19 A HA 0.084 4.405 4.320 0.001 0.000 0.238 19 A C 0.370 177.787 177.584 -0.278 0.000 1.070 19 A CA 0.019 51.951 52.037 -0.174 0.000 0.770 19 A CB 0.142 19.056 19.000 -0.143 0.000 1.008 19 A HN 0.540 nan 8.150 nan 0.000 0.497 20 M N 3.094 122.419 119.600 -0.459 0.000 2.243 20 M HA 0.196 4.677 4.480 0.001 0.000 0.341 20 M C -1.843 173.994 176.300 -0.770 0.000 1.130 20 M CA -2.015 52.794 55.300 -0.819 0.000 1.162 20 M CB 0.172 31.846 32.600 -1.543 0.000 1.497 20 M HN 0.440 nan 8.290 nan 0.000 0.456 21 P HA 0.157 nan 4.420 nan 0.000 0.230 21 P C -1.562 175.728 177.300 -0.016 0.000 1.791 21 P CA 0.125 63.083 63.100 -0.236 0.000 1.020 21 P CB -0.823 30.803 31.700 -0.124 0.000 1.977 22 W N 0.037 121.356 121.300 0.032 0.000 3.066 22 W HA 0.557 5.217 4.660 0.001 0.000 0.330 22 W C -2.005 174.539 176.519 0.042 0.000 1.253 22 W CA -1.636 55.764 57.345 0.091 0.000 1.187 22 W CB -0.053 29.384 29.460 -0.039 0.000 1.434 22 W HN -0.097 nan 8.180 nan 0.000 0.572 23 N N 1.562 120.494 118.700 0.386 0.000 2.576 23 N HA 0.526 5.266 4.740 0.001 0.000 0.269 23 N C -1.938 173.620 175.510 0.080 0.000 1.058 23 N CA -0.441 52.729 53.050 0.200 0.000 0.860 23 N CB 0.745 39.300 38.487 0.113 0.000 1.249 23 N HN 0.623 nan 8.380 nan 0.000 0.525 24 L N 5.292 126.512 121.223 -0.005 0.000 2.488 24 L HA 0.447 4.787 4.340 0.001 0.000 0.250 24 L C -1.513 175.261 176.870 -0.161 0.000 1.280 24 L CA -1.333 53.390 54.840 -0.195 0.000 0.929 24 L CB 1.923 43.721 42.059 -0.435 0.000 1.200 24 L HN 0.353 nan 8.230 nan 0.000 0.495 25 P HA -0.164 nan 4.420 nan 0.000 0.220 25 P C 1.385 178.651 177.300 -0.057 0.000 1.148 25 P CA 1.101 64.171 63.100 -0.050 0.000 0.803 25 P CB 0.510 32.196 31.700 -0.023 0.000 0.782 26 A N -0.032 122.708 122.820 -0.133 0.000 1.969 26 A HA -0.112 4.208 4.320 0.001 0.000 0.218 26 A C 2.598 180.192 177.584 0.017 0.000 1.169 26 A CA 1.884 53.877 52.037 -0.072 0.000 0.635 26 A CB -1.409 17.523 19.000 -0.114 0.000 0.810 26 A HN 0.264 nan 8.150 nan 0.000 0.445 27 S N -0.680 114.931 115.700 -0.148 0.000 2.387 27 S HA 0.009 4.479 4.470 0.001 0.000 0.226 27 S C 1.895 176.611 174.600 0.194 0.000 1.026 27 S CA 0.943 59.185 58.200 0.070 0.000 0.972 27 S CB -0.405 62.697 63.200 -0.162 0.000 0.814 27 S HN 0.507 nan 8.310 nan 0.000 0.477 28 L N 1.000 122.272 121.223 0.081 0.000 2.131 28 L HA -0.072 4.269 4.340 0.001 0.000 0.210 28 L C 2.830 179.816 176.870 0.192 0.000 1.092 28 L CA 1.198 56.112 54.840 0.124 0.000 0.759 28 L CB -0.626 41.457 42.059 0.039 0.000 0.903 28 L HN 0.441 nan 8.230 nan 0.000 0.435 29 A N -0.372 122.528 122.820 0.133 0.000 1.930 29 A HA -0.260 4.060 4.320 0.001 0.000 0.217 29 A C 2.141 179.789 177.584 0.107 0.000 1.175 29 A CA 1.264 53.362 52.037 0.102 0.000 0.627 29 A CB -0.902 18.143 19.000 0.075 0.000 0.815 29 A HN 0.716 nan 8.150 nan 0.000 0.443 30 W N -0.126 121.121 121.300 -0.088 0.000 2.358 30 W HA -0.233 4.428 4.660 0.001 0.000 0.303 30 W C 1.797 178.230 176.519 -0.144 0.000 1.208 30 W CA 1.718 58.918 57.345 -0.241 0.000 1.274 30 W CB -0.606 28.513 29.460 -0.568 0.000 1.138 30 W HN 0.392 nan 8.180 nan 0.000 0.515 31 F N 2.353 122.291 119.950 -0.020 0.000 2.095 31 F HA -0.201 4.327 4.527 0.001 0.000 0.298 31 F C 2.675 178.348 175.800 -0.212 0.000 1.104 31 F CA 3.021 60.932 58.000 -0.148 0.000 1.232 31 F CB -0.756 38.244 39.000 -0.001 0.000 0.987 31 F HN -0.188 nan 8.300 nan 0.000 0.475 32 K N 0.420 120.800 120.400 -0.032 0.000 2.026 32 K HA -0.238 4.082 4.320 0.001 0.000 0.208 32 K C 2.536 178.967 176.600 -0.282 0.000 1.048 32 K CA 1.496 57.694 56.287 -0.148 0.000 0.929 32 K CB -0.412 32.093 32.500 0.008 0.000 0.713 32 K HN 0.241 nan 8.250 nan 0.000 0.439 33 R N 0.458 120.811 120.500 -0.246 0.000 2.117 33 R HA -0.131 4.210 4.340 0.001 0.000 0.243 33 R C 1.325 177.381 176.300 -0.408 0.000 1.143 33 R CA 1.782 57.717 56.100 -0.276 0.000 0.968 33 R CB -0.182 29.983 30.300 -0.226 0.000 0.863 33 R HN 0.309 nan 8.270 nan 0.000 0.444 34 N N -0.473 117.859 118.700 -0.613 0.000 2.412 34 N HA -0.053 4.687 4.740 0.001 0.000 0.184 34 N C 1.007 176.107 175.510 -0.682 0.000 1.101 34 N CA 1.436 54.047 53.050 -0.732 0.000 0.881 34 N CB 0.658 38.475 38.487 -1.115 0.000 0.969 34 N HN 0.455 nan 8.380 nan 0.000 0.459 35 T N -2.706 111.459 114.554 -0.648 0.000 2.971 35 T HA 0.197 4.547 4.350 0.001 0.000 0.252 35 T C 0.691 175.168 174.700 -0.372 0.000 1.022 35 T CA -0.377 61.380 62.100 -0.572 0.000 0.980 35 T CB 0.140 68.518 68.868 -0.816 0.000 1.044 35 T HN -0.136 nan 8.240 nan 0.000 0.501 36 L N 3.275 124.307 121.223 -0.318 0.000 2.525 36 L HA 0.176 4.516 4.340 0.001 0.000 0.278 36 L C 0.163 176.930 176.870 -0.171 0.000 1.218 36 L CA 1.302 56.019 54.840 -0.204 0.000 0.878 36 L CB -0.354 41.605 42.059 -0.167 0.000 1.127 36 L HN 0.327 nan 8.230 nan 0.000 0.492 37 D N 1.473 121.795 120.400 -0.129 0.000 3.076 37 D HA -0.200 4.441 4.640 0.001 0.000 0.218 37 D C -0.246 175.987 176.300 -0.111 0.000 1.156 37 D CA 1.040 54.977 54.000 -0.105 0.000 0.921 37 D CB -0.776 39.968 40.800 -0.093 0.000 1.113 37 D HN 0.617 nan 8.370 nan 0.000 0.418 38 K N -0.306 120.012 120.400 -0.136 0.000 2.444 38 K HA 0.586 4.907 4.320 0.001 0.000 0.252 38 K C -2.786 173.738 176.600 -0.127 0.000 0.993 38 K CA -1.758 54.450 56.287 -0.132 0.000 0.847 38 K CB 2.411 34.809 32.500 -0.169 0.000 1.340 38 K HN -0.228 nan 8.250 nan 0.000 0.446 39 P HA 0.105 nan 4.420 nan 0.000 0.279 39 P C -1.080 176.142 177.300 -0.130 0.000 1.239 39 P CA -0.635 62.402 63.100 -0.106 0.000 0.789 39 P CB 0.859 32.507 31.700 -0.087 0.000 0.933 40 V N 1.063 120.901 119.914 -0.126 0.000 2.588 40 V HA 0.621 4.742 4.120 0.001 0.000 0.304 40 V C -0.546 175.468 176.094 -0.133 0.000 1.042 40 V CA -0.803 61.422 62.300 -0.126 0.000 0.877 40 V CB 1.522 33.293 31.823 -0.086 0.000 0.996 40 V HN 0.291 nan 8.190 nan 0.000 0.425 41 I N 6.652 127.120 120.570 -0.170 0.000 2.404 41 I HA 0.692 4.863 4.170 0.001 0.000 0.293 41 I C 0.101 176.122 176.117 -0.161 0.000 0.992 41 I CA -0.479 60.702 61.300 -0.198 0.000 1.149 41 I CB 1.768 39.572 38.000 -0.328 0.000 1.315 41 I HN 0.897 nan 8.210 nan 0.000 0.446 42 M N 4.150 123.680 119.600 -0.117 0.000 2.618 42 M HA 0.808 5.289 4.480 0.001 0.000 0.281 42 M C -0.528 175.745 176.300 -0.046 0.000 1.267 42 M CA -0.661 54.596 55.300 -0.071 0.000 0.845 42 M CB 2.024 34.622 32.600 -0.003 0.000 1.732 42 M HN 0.477 nan 8.290 nan 0.000 0.461 43 G N 0.553 109.349 108.800 -0.007 0.000 2.535 43 G HA2 0.429 4.389 3.960 0.001 0.000 0.303 43 G HA3 0.429 4.389 3.960 0.001 0.000 0.303 43 G C 0.130 175.071 174.900 0.069 0.000 1.237 43 G CA -0.583 44.539 45.100 0.037 0.000 0.986 43 G HN 0.979 nan 8.290 nan 0.000 0.494 44 R N -1.245 119.284 120.500 0.049 0.000 2.096 44 R HA -0.076 4.265 4.340 0.001 0.000 0.235 44 R C 2.186 178.505 176.300 0.033 0.000 1.127 44 R CA 1.990 58.124 56.100 0.057 0.000 0.968 44 R CB -0.635 29.646 30.300 -0.032 0.000 0.861 44 R HN 0.776 nan 8.270 nan 0.000 0.440 45 H N -1.461 117.686 119.070 0.128 0.000 2.357 45 H HA -0.007 4.549 4.556 0.001 0.000 0.301 45 H C 1.829 177.195 175.328 0.063 0.000 1.082 45 H CA 1.975 58.071 56.048 0.080 0.000 1.342 45 H CB -0.028 29.760 29.762 0.044 0.000 1.389 45 H HN 0.182 nan 8.280 nan 0.000 0.511 46 T N 0.793 115.452 114.554 0.176 0.000 2.746 46 T HA -0.230 4.121 4.350 0.001 0.000 0.267 46 T C 1.776 176.546 174.700 0.117 0.000 1.039 46 T CA 1.284 63.448 62.100 0.106 0.000 1.142 46 T CB -0.405 68.505 68.868 0.072 0.000 0.866 46 T HN 0.576 nan 8.240 nan 0.000 0.444 47 W N 2.339 123.623 121.300 -0.026 0.000 2.338 47 W HA -0.162 4.498 4.660 0.001 0.000 0.304 47 W C 1.752 178.266 176.519 -0.008 0.000 1.212 47 W CA 1.201 58.522 57.345 -0.039 0.000 1.264 47 W CB -0.075 29.346 29.460 -0.066 0.000 1.142 47 W HN 0.295 nan 8.180 nan 0.000 0.512 48 E N 0.378 120.498 120.200 -0.134 0.000 2.106 48 E HA -0.159 4.191 4.350 0.001 0.000 0.192 48 E C 2.223 178.695 176.600 -0.213 0.000 0.984 48 E CA 1.562 57.816 56.400 -0.244 0.000 0.806 48 E CB -0.729 28.942 29.700 -0.049 0.000 0.750 48 E HN 0.197 nan 8.360 nan 0.000 0.458 49 S N 0.898 116.530 115.700 -0.112 0.000 2.402 49 S HA -0.047 4.424 4.470 0.001 0.000 0.229 49 S C 2.108 176.619 174.600 -0.149 0.000 1.021 49 S CA 0.575 58.713 58.200 -0.103 0.000 0.974 49 S CB -0.109 63.056 63.200 -0.057 0.000 0.800 49 S HN 0.194 nan 8.310 nan 0.000 0.484 50 I N 0.491 120.951 120.570 -0.183 0.000 2.233 50 I HA -0.023 4.148 4.170 0.001 0.000 0.243 50 I C 2.163 178.119 176.117 -0.268 0.000 1.093 50 I CA 0.986 62.174 61.300 -0.186 0.000 1.380 50 I CB -0.580 37.352 38.000 -0.113 0.000 1.067 50 I HN 0.477 nan 8.210 nan 0.000 0.413 51 G N 1.717 110.234 108.800 -0.472 0.000 2.179 51 G HA2 -0.290 3.671 3.960 0.001 0.000 0.260 51 G HA3 -0.290 3.671 3.960 0.001 0.000 0.260 51 G C 0.363 174.968 174.900 -0.492 0.000 0.977 51 G CA 0.475 45.283 45.100 -0.487 0.000 0.641 51 G HN 0.617 nan 8.290 nan 0.000 0.533 52 R N -2.072 118.126 120.500 -0.504 0.000 2.765 52 R HA 0.561 4.901 4.340 0.001 0.000 0.277 52 R C -3.561 172.740 176.300 0.002 0.000 1.028 52 R CA -1.691 54.280 56.100 -0.215 0.000 0.860 52 R CB -0.065 30.188 30.300 -0.079 0.000 1.270 52 R HN 0.039 nan 8.270 nan 0.000 0.484 53 P HA 0.119 nan 4.420 nan 0.000 0.271 53 P C -0.621 176.756 177.300 0.129 0.000 1.216 53 P CA -0.230 63.030 63.100 0.266 0.000 0.771 53 P CB 0.487 32.294 31.700 0.178 0.000 0.864 54 L N 6.144 127.439 121.223 0.119 0.000 2.360 54 L HA 0.248 4.588 4.340 0.001 0.000 0.276 54 L C -1.766 175.130 176.870 0.044 0.000 1.121 54 L CA -1.850 53.041 54.840 0.084 0.000 0.845 54 L CB 0.204 42.330 42.059 0.111 0.000 1.143 54 L HN 0.237 nan 8.230 nan 0.000 0.452 55 P HA 0.089 nan 4.420 nan 0.000 0.271 55 P C 0.706 177.999 177.300 -0.012 0.000 1.218 55 P CA 0.194 63.300 63.100 0.009 0.000 0.780 55 P CB 1.034 32.738 31.700 0.008 0.000 0.901 56 G N 1.495 110.281 108.800 -0.022 0.000 2.162 56 G HA2 -0.265 3.696 3.960 0.001 0.000 0.260 56 G HA3 -0.265 3.696 3.960 0.001 0.000 0.260 56 G C 0.159 175.024 174.900 -0.059 0.000 0.976 56 G CA 0.022 45.098 45.100 -0.041 0.000 0.655 56 G HN 0.643 nan 8.290 nan 0.000 0.533 57 R N -0.696 119.772 120.500 -0.053 0.000 2.795 57 R HA 0.600 4.941 4.340 0.001 0.000 0.275 57 R C -0.178 176.085 176.300 -0.062 0.000 0.981 57 R CA -0.906 55.151 56.100 -0.071 0.000 0.917 57 R CB 1.439 31.691 30.300 -0.081 0.000 1.202 57 R HN 0.136 nan 8.270 nan 0.000 0.469 58 K N 1.840 122.195 120.400 -0.075 0.000 2.285 58 K HA 0.192 4.512 4.320 0.001 0.000 0.286 58 K C -0.814 175.727 176.600 -0.098 0.000 1.072 58 K CA -0.209 56.030 56.287 -0.079 0.000 0.913 58 K CB 0.509 32.963 32.500 -0.077 0.000 1.067 58 K HN 0.489 nan 8.250 nan 0.000 0.479 59 N N 5.571 124.202 118.700 -0.115 0.000 2.419 59 N HA 0.221 4.961 4.740 0.001 0.000 0.264 59 N C -0.820 174.535 175.510 -0.259 0.000 1.031 59 N CA -0.273 52.682 53.050 -0.158 0.000 0.951 59 N CB 1.056 39.458 38.487 -0.140 0.000 1.101 59 N HN 0.431 nan 8.380 nan 0.000 0.488 60 I N 3.505 123.925 120.570 -0.250 0.000 2.406 60 I HA 0.318 4.488 4.170 0.001 0.000 0.290 60 I C -0.544 175.371 176.117 -0.338 0.000 0.999 60 I CA -0.755 60.375 61.300 -0.283 0.000 1.124 60 I CB 1.545 39.446 38.000 -0.165 0.000 1.289 60 I HN 0.239 nan 8.210 nan 0.000 0.441 61 I N 7.087 127.354 120.570 -0.505 0.000 2.330 61 I HA 0.333 4.503 4.170 0.001 0.000 0.289 61 I C -0.248 175.760 176.117 -0.181 0.000 1.001 61 I CA -0.890 60.128 61.300 -0.469 0.000 1.193 61 I CB 1.215 38.614 38.000 -1.002 0.000 1.345 61 I HN 0.479 nan 8.210 nan 0.000 0.461 62 L N 5.933 127.124 121.223 -0.055 0.000 2.255 62 L HA 0.564 4.905 4.340 0.001 0.000 0.289 62 L C -0.022 176.893 176.870 0.076 0.000 1.046 62 L CA 0.247 55.115 54.840 0.047 0.000 0.816 62 L CB 0.733 42.853 42.059 0.102 0.000 1.197 62 L HN 0.811 nan 8.230 nan 0.000 0.427 63 S N 1.346 117.112 115.700 0.109 0.000 2.552 63 S HA 0.283 4.753 4.470 0.001 0.000 0.272 63 S C 0.526 175.178 174.600 0.087 0.000 1.150 63 S CA -0.032 58.234 58.200 0.111 0.000 0.849 63 S CB 1.689 64.992 63.200 0.171 0.000 1.113 63 S HN 0.681 nan 8.310 nan 0.000 0.458 64 S N 1.813 117.546 115.700 0.055 0.000 2.470 64 S HA 0.150 4.620 4.470 0.001 0.000 0.225 64 S C 0.639 175.243 174.600 0.007 0.000 1.006 64 S CA -0.059 58.159 58.200 0.031 0.000 0.934 64 S CB -0.255 62.961 63.200 0.026 0.000 0.778 64 S HN 0.702 nan 8.310 nan 0.000 0.517 65 Q N 1.734 121.534 119.800 0.000 0.000 2.318 65 Q HA 0.535 4.875 4.340 0.001 0.000 0.222 65 Q C -1.851 174.072 176.000 -0.127 0.000 1.003 65 Q CA -1.326 54.447 55.803 -0.051 0.000 0.936 65 Q CB -0.930 27.782 28.738 -0.044 0.000 1.204 65 Q HN 0.291 nan 8.270 nan 0.000 0.524 66 P HA 0.343 nan 4.420 nan 0.000 0.282 66 P C 0.092 176.913 177.300 -0.799 0.000 1.249 66 P CA -0.079 62.798 63.100 -0.372 0.000 0.806 66 P CB 0.523 nan 31.700 nan 0.000 0.984 67 G N 1.064 109.189 108.800 -1.124 0.000 2.469 67 G HA2 0.406 4.366 3.960 0.001 0.000 0.293 67 G HA3 0.406 4.366 3.960 0.001 0.000 0.293 67 G C 1.109 175.263 174.900 -1.243 0.000 0.982 67 G CA 0.995 44.673 45.100 -2.369 0.000 1.401 67 G HN 0.887 nan 8.290 nan 0.000 0.453 68 T N 1.844 115.772 114.554 -1.044 0.000 2.569 68 T HA -0.123 4.228 4.350 0.001 0.000 0.263 68 T C 1.124 175.810 174.700 -0.024 0.000 1.074 68 T CA 1.389 63.325 62.100 -0.274 0.000 1.176 68 T CB -0.177 68.697 68.868 0.011 0.000 0.863 68 T HN 0.457 nan 8.240 nan 0.000 0.410 69 D N 0.724 121.292 120.400 0.279 0.000 2.255 69 D HA 0.233 4.873 4.640 0.001 0.000 0.249 69 D C 0.612 177.140 176.300 0.380 0.000 1.078 69 D CA 0.461 54.675 54.000 0.356 0.000 0.896 69 D CB 1.373 42.462 40.800 0.482 0.000 1.194 69 D HN 0.413 nan 8.370 nan 0.000 0.429 70 D N 1.898 122.423 120.400 0.209 0.000 2.348 70 D HA 0.013 4.654 4.640 0.001 0.000 0.211 70 D C 1.444 177.805 176.300 0.101 0.000 0.998 70 D CA 0.167 54.256 54.000 0.148 0.000 0.873 70 D CB -0.165 40.687 40.800 0.087 0.000 0.925 70 D HN 0.442 nan 8.370 nan 0.000 0.524 71 R N -0.074 120.485 120.500 0.098 0.000 2.307 71 R HA 0.193 4.534 4.340 0.001 0.000 0.199 71 R C 0.967 177.244 176.300 -0.038 0.000 1.000 71 R CA 0.569 56.699 56.100 0.049 0.000 1.023 71 R CB 0.390 30.748 30.300 0.097 0.000 0.908 71 R HN 0.538 nan 8.270 nan 0.000 0.473 72 V N -3.887 115.944 119.914 -0.139 0.000 3.158 72 V HA 0.520 4.641 4.120 0.001 0.000 0.311 72 V C -0.398 175.463 176.094 -0.388 0.000 1.181 72 V CA -0.949 61.137 62.300 -0.357 0.000 1.054 72 V CB 2.245 33.634 31.823 -0.723 0.000 1.085 72 V HN -0.209 nan 8.190 nan 0.000 0.446 73 T N 1.851 116.141 114.554 -0.441 0.000 2.749 73 T HA 0.503 4.854 4.350 0.001 0.000 0.287 73 T C -1.093 173.349 174.700 -0.431 0.000 0.970 73 T CA 0.305 62.231 62.100 -0.290 0.000 0.980 73 T CB 0.526 69.298 68.868 -0.162 0.000 0.924 73 T HN 0.685 nan 8.240 nan 0.000 0.456 74 W N 3.652 124.870 121.300 -0.138 0.000 2.335 74 W HA 0.559 5.219 4.660 0.001 0.000 0.307 74 W C 0.037 176.508 176.519 -0.080 0.000 1.117 74 W CA -0.791 56.474 57.345 -0.132 0.000 1.228 74 W CB 0.806 30.186 29.460 -0.133 0.000 1.240 74 W HN 0.520 nan 8.180 nan 0.000 0.468 75 V N -0.003 119.983 119.914 0.119 0.000 2.914 75 V HA 0.903 5.024 4.120 0.001 0.000 0.314 75 V C 0.047 176.195 176.094 0.090 0.000 1.084 75 V CA -0.895 61.454 62.300 0.081 0.000 0.963 75 V CB 1.343 33.193 31.823 0.043 0.000 1.025 75 V HN 0.542 nan 8.190 nan 0.000 0.432 76 K N 0.874 121.315 120.400 0.067 0.000 2.358 76 K HA 0.681 5.001 4.320 0.001 0.000 0.200 76 K C 0.739 177.366 176.600 0.044 0.000 1.030 76 K CA 0.665 56.986 56.287 0.056 0.000 1.097 76 K CB -0.048 32.477 32.500 0.041 0.000 0.862 76 K HN 1.642 nan 8.250 nan 0.000 0.534 77 S N -2.069 113.656 115.700 0.043 0.000 2.638 77 S HA 0.455 4.926 4.470 0.001 0.000 0.274 77 S C 0.895 175.514 174.600 0.032 0.000 1.157 77 S CA 0.087 58.301 58.200 0.024 0.000 0.826 77 S CB 1.529 64.734 63.200 0.009 0.000 1.139 77 S HN 0.041 nan 8.310 nan 0.000 0.474 78 V N 1.421 121.319 119.914 -0.027 0.000 2.343 78 V HA -0.132 3.989 4.120 0.001 0.000 0.247 78 V C 2.117 178.210 176.094 -0.002 0.000 1.051 78 V CA 2.413 64.664 62.300 -0.082 0.000 1.036 78 V CB -0.978 30.633 31.823 -0.354 0.000 0.654 78 V HN 0.897 nan 8.190 nan 0.000 0.451 79 D N -0.110 120.282 120.400 -0.014 0.000 2.104 79 D HA -0.181 4.459 4.640 0.001 0.000 0.194 79 D C 2.235 178.558 176.300 0.037 0.000 0.994 79 D CA 1.424 55.430 54.000 0.011 0.000 0.830 79 D CB -0.200 40.599 40.800 -0.001 0.000 0.959 79 D HN 0.512 nan 8.370 nan 0.000 0.452 80 E N 0.241 120.462 120.200 0.036 0.000 2.118 80 E HA -0.129 4.221 4.350 0.001 0.000 0.195 80 E C 2.023 178.654 176.600 0.052 0.000 0.992 80 E CA 1.108 57.532 56.400 0.039 0.000 0.804 80 E CB -0.058 29.664 29.700 0.038 0.000 0.741 80 E HN 0.230 nan 8.360 nan 0.000 0.458 81 A N 0.675 123.548 122.820 0.087 0.000 1.877 81 A HA -0.194 4.127 4.320 0.001 0.000 0.216 81 A C 2.162 179.807 177.584 0.101 0.000 1.186 81 A CA 1.263 53.364 52.037 0.107 0.000 0.620 81 A CB -0.616 18.518 19.000 0.223 0.000 0.822 81 A HN 0.176 nan 8.150 nan 0.000 0.443 82 I N -0.084 120.572 120.570 0.143 0.000 2.163 82 I HA -0.312 3.858 4.170 0.001 0.000 0.243 82 I C 2.987 179.140 176.117 0.060 0.000 1.085 82 I CA 1.242 62.614 61.300 0.121 0.000 1.347 82 I CB -0.359 37.727 38.000 0.142 0.000 1.044 82 I HN 0.350 nan 8.210 nan 0.000 0.408 83 A N 0.639 123.487 122.820 0.047 0.000 1.908 83 A HA -0.205 4.116 4.320 0.001 0.000 0.218 83 A C 2.499 180.093 177.584 0.016 0.000 1.181 83 A CA 1.950 54.003 52.037 0.027 0.000 0.627 83 A CB -0.972 18.042 19.000 0.023 0.000 0.818 83 A HN 0.453 nan 8.150 nan 0.000 0.445 84 A N -1.388 121.440 122.820 0.013 0.000 2.070 84 A HA -0.131 4.190 4.320 0.001 0.000 0.220 84 A C 2.107 179.682 177.584 -0.015 0.000 1.159 84 A CA 1.551 53.585 52.037 -0.005 0.000 0.656 84 A CB -1.103 17.888 19.000 -0.015 0.000 0.800 84 A HN 0.613 nan 8.150 nan 0.000 0.453 85 C N -1.759 117.536 119.300 -0.008 0.000 2.468 85 C HA 0.414 4.874 4.460 0.001 0.000 0.277 85 C C 1.891 176.872 174.990 -0.015 0.000 1.400 85 C CA 0.273 59.280 59.018 -0.019 0.000 1.770 85 C CB -1.627 26.105 27.740 -0.012 0.000 1.905 85 C HN 1.076 nan 8.230 nan 0.000 0.519 86 G N 0.324 109.121 108.800 -0.006 0.000 2.593 86 G HA2 -0.197 3.764 3.960 0.001 0.000 0.237 86 G HA3 -0.197 3.764 3.960 0.001 0.000 0.237 86 G C -0.718 174.180 174.900 -0.003 0.000 1.312 86 G CA 0.052 45.149 45.100 -0.006 0.000 0.896 86 G HN 0.367 nan 8.290 nan 0.000 0.574 87 D N 1.027 121.424 120.400 -0.005 0.000 2.477 87 D HA 0.473 5.114 4.640 0.001 0.000 0.239 87 D C 0.429 176.724 176.300 -0.009 0.000 1.102 87 D CA 0.391 54.389 54.000 -0.003 0.000 0.901 87 D CB 0.871 41.671 40.800 -0.001 0.000 1.026 87 D HN 0.869 nan 8.370 nan 0.000 0.515 88 V N 1.446 121.355 119.914 -0.010 0.000 2.960 88 V HA 0.555 4.676 4.120 0.001 0.000 0.315 88 V C -1.928 174.159 176.094 -0.011 0.000 1.087 88 V CA -1.587 60.703 62.300 -0.017 0.000 0.982 88 V CB 1.416 33.222 31.823 -0.029 0.000 1.039 88 V HN 0.092 nan 8.190 nan 0.000 0.437 89 P HA 0.105 nan 4.420 nan 0.000 0.217 89 P C 0.048 177.347 177.300 -0.003 0.000 1.151 89 P CA 1.035 64.130 63.100 -0.008 0.000 0.828 89 P CB 0.312 32.003 31.700 -0.015 0.000 0.788 90 E N -0.608 119.582 120.200 -0.017 0.000 2.304 90 E HA 0.389 4.740 4.350 0.001 0.000 0.277 90 E C -1.287 175.290 176.600 -0.038 0.000 0.898 90 E CA -0.575 55.818 56.400 -0.011 0.000 0.764 90 E CB 1.365 31.057 29.700 -0.014 0.000 1.216 90 E HN -0.130 nan 8.360 nan 0.000 0.419 91 I N 4.304 124.858 120.570 -0.026 0.000 2.377 91 I HA 0.318 4.488 4.170 0.001 0.000 0.293 91 I C -0.220 175.847 176.117 -0.084 0.000 0.987 91 I CA -0.876 60.389 61.300 -0.059 0.000 1.185 91 I CB 1.280 39.259 38.000 -0.035 0.000 1.341 91 I HN 0.412 nan 8.210 nan 0.000 0.455 92 M N 6.509 126.026 119.600 -0.138 0.000 2.180 92 M HA 0.377 4.857 4.480 0.001 0.000 0.350 92 M C -0.602 175.608 176.300 -0.149 0.000 1.125 92 M CA -0.746 54.461 55.300 -0.155 0.000 1.031 92 M CB 1.468 33.920 32.600 -0.247 0.000 1.623 92 M HN 0.161 nan 8.290 nan 0.000 0.451 93 V N 5.751 125.607 119.914 -0.096 0.000 2.347 93 V HA 0.323 4.444 4.120 0.001 0.000 0.280 93 V C 1.007 177.152 176.094 0.084 0.000 1.021 93 V CA -0.340 61.876 62.300 -0.140 0.000 0.847 93 V CB 1.186 32.877 31.823 -0.220 0.000 0.990 93 V HN 0.878 nan 8.190 nan 0.000 0.444 94 I N 2.228 122.819 120.570 0.035 0.000 3.941 94 I HA 0.763 4.934 4.170 0.001 0.000 0.335 94 I C 0.739 176.888 176.117 0.053 0.000 1.402 94 I CA 0.230 61.644 61.300 0.190 0.000 1.112 94 I CB 0.025 38.182 38.000 0.261 0.000 1.043 94 I HN 0.734 nan 8.210 nan 0.000 0.395 95 G N 0.389 108.945 108.800 -0.408 0.000 2.525 95 G HA2 0.141 4.102 3.960 0.001 0.000 0.685 95 G HA3 0.141 4.102 3.960 0.001 0.000 0.685 95 G C -0.152 174.535 174.900 -0.356 0.000 1.290 95 G CA -0.615 43.972 45.100 -0.854 0.000 0.915 95 G HN 0.591 nan 8.290 nan 0.000 0.548 96 G N -1.005 107.653 108.800 -0.237 0.000 2.531 96 G HA2 0.615 4.575 3.960 0.001 0.000 0.253 96 G HA3 0.615 4.575 3.960 0.001 0.000 0.253 96 G C 1.650 176.407 174.900 -0.238 0.000 1.439 96 G CA 0.924 45.901 45.100 -0.206 0.000 1.056 96 G HN 1.954 nan 8.290 nan 0.000 0.555 97 G N -0.079 108.753 108.800 0.053 0.000 2.599 97 G HA2 -0.269 3.691 3.960 0.001 0.000 0.219 97 G HA3 -0.269 3.691 3.960 0.001 0.000 0.219 97 G C 1.862 176.832 174.900 0.115 0.000 1.193 97 G CA 1.071 46.276 45.100 0.176 0.000 0.778 97 G HN 0.412 nan 8.290 nan 0.000 0.589 98 R N -0.001 120.545 120.500 0.076 0.000 2.096 98 R HA -0.008 4.333 4.340 0.001 0.000 0.235 98 R C 2.734 179.091 176.300 0.095 0.000 1.127 98 R CA 0.981 57.130 56.100 0.082 0.000 0.968 98 R CB -1.143 29.206 30.300 0.082 0.000 0.861 98 R HN 0.393 nan 8.270 nan 0.000 0.440 99 V N 0.488 120.439 119.914 0.061 0.000 2.295 99 V HA -0.253 3.868 4.120 0.001 0.000 0.246 99 V C 2.046 178.284 176.094 0.240 0.000 1.049 99 V CA 1.602 63.976 62.300 0.124 0.000 1.024 99 V CB -0.657 31.156 31.823 -0.016 0.000 0.648 99 V HN 0.139 nan 8.190 nan 0.000 0.447 100 Y N 0.837 121.238 120.300 0.168 0.000 2.181 100 Y HA -0.185 4.365 4.550 0.001 0.000 0.288 100 Y C 2.547 178.481 175.900 0.058 0.000 1.146 100 Y CA 1.291 59.455 58.100 0.108 0.000 1.164 100 Y CB -0.717 37.717 38.460 -0.043 0.000 0.982 100 Y HN 0.362 nan 8.280 nan 0.000 0.515 101 E N -0.215 120.095 120.200 0.184 0.000 2.110 101 E HA -0.259 4.092 4.350 0.001 0.000 0.193 101 E C 2.063 178.716 176.600 0.089 0.000 0.988 101 E CA 1.426 57.881 56.400 0.092 0.000 0.804 101 E CB -0.204 29.535 29.700 0.066 0.000 0.745 101 E HN 0.601 nan 8.360 nan 0.000 0.458 102 Q N -0.774 119.080 119.800 0.091 0.000 2.167 102 Q HA -0.093 4.247 4.340 0.001 0.000 0.202 102 Q C 1.391 177.302 176.000 -0.148 0.000 0.970 102 Q CA 1.041 56.816 55.803 -0.046 0.000 0.855 102 Q CB 0.099 28.772 28.738 -0.109 0.000 0.911 102 Q HN 0.268 nan 8.270 nan 0.000 0.438 103 F N -0.704 119.304 119.950 0.098 0.000 2.717 103 F HA 0.054 4.582 4.527 0.001 0.000 0.295 103 F C 1.753 177.638 175.800 0.143 0.000 1.117 103 F CA -0.086 57.983 58.000 0.116 0.000 1.361 103 F CB 0.108 39.188 39.000 0.134 0.000 1.112 103 F HN 0.038 nan 8.300 nan 0.000 0.594 104 L N 1.812 123.212 121.223 0.295 0.000 2.051 104 L HA -0.172 4.168 4.340 0.001 0.000 0.214 104 L C -0.631 176.405 176.870 0.277 0.000 1.076 104 L CA 2.311 57.310 54.840 0.264 0.000 0.758 104 L CB -1.617 40.536 42.059 0.156 0.000 0.890 104 L HN 0.055 nan 8.230 nan 0.000 0.433 105 P HA -0.156 nan 4.420 nan 0.000 0.218 105 P C 1.099 178.481 177.300 0.137 0.000 1.149 105 P CA 1.564 64.750 63.100 0.143 0.000 0.817 105 P CB 0.011 31.756 31.700 0.076 0.000 0.785 106 K N -1.132 119.361 120.400 0.155 0.000 2.393 106 K HA 0.279 4.600 4.320 0.001 0.000 0.193 106 K C 0.880 177.601 176.600 0.203 0.000 1.026 106 K CA -0.165 56.212 56.287 0.151 0.000 1.064 106 K CB 0.118 32.704 32.500 0.144 0.000 0.833 106 K HN 0.038 nan 8.250 nan 0.000 0.521 107 A N 1.355 124.345 122.820 0.283 0.000 2.425 107 A HA 0.054 4.374 4.320 0.001 0.000 0.249 107 A C 0.653 178.444 177.584 0.345 0.000 1.084 107 A CA -0.109 52.136 52.037 0.347 0.000 0.781 107 A CB 0.771 20.037 19.000 0.444 0.000 1.019 107 A HN 0.263 nan 8.150 nan 0.000 0.490 108 Q N 0.098 120.076 119.800 0.296 0.000 2.353 108 Q HA 0.227 4.568 4.340 0.001 0.000 0.240 108 Q C 0.200 176.402 176.000 0.337 0.000 0.868 108 Q CA 0.509 56.432 55.803 0.199 0.000 0.944 108 Q CB 0.281 29.087 28.738 0.113 0.000 1.104 108 Q HN 0.711 nan 8.270 nan 0.000 0.531 109 K N 0.064 120.693 120.400 0.382 0.000 2.502 109 K HA 0.512 4.833 4.320 0.001 0.000 0.257 109 K C -1.819 174.873 176.600 0.153 0.000 0.938 109 K CA -0.566 55.880 56.287 0.266 0.000 0.819 109 K CB 1.523 34.072 32.500 0.081 0.000 1.333 109 K HN 0.001 nan 8.250 nan 0.000 0.434 110 L N 3.661 124.851 121.223 -0.056 0.000 2.381 110 L HA 0.488 4.828 4.340 0.001 0.000 0.274 110 L C -1.392 175.400 176.870 -0.130 0.000 0.988 110 L CA -0.984 53.760 54.840 -0.160 0.000 0.824 110 L CB 1.358 43.103 42.059 -0.523 0.000 1.263 110 L HN 0.581 nan 8.230 nan 0.000 0.410 111 Y N 4.038 124.313 120.300 -0.043 0.000 2.356 111 Y HA 0.623 5.174 4.550 0.001 0.000 0.334 111 Y C -0.246 175.704 175.900 0.082 0.000 0.958 111 Y CA -0.494 57.675 58.100 0.115 0.000 1.196 111 Y CB 1.430 39.928 38.460 0.063 0.000 1.137 111 Y HN 0.332 nan 8.280 nan 0.000 0.485 112 L N 2.939 124.279 121.223 0.195 0.000 2.381 112 L HA 0.653 4.994 4.340 0.001 0.000 0.268 112 L C -0.426 176.401 176.870 -0.072 0.000 0.997 112 L CA -0.802 53.970 54.840 -0.113 0.000 0.818 112 L CB 2.436 44.205 42.059 -0.484 0.000 1.310 112 L HN 0.453 nan 8.230 nan 0.000 0.416 113 T N 0.958 115.420 114.554 -0.152 0.000 2.788 113 T HA 0.361 4.711 4.350 0.001 0.000 0.296 113 T C -0.479 174.011 174.700 -0.350 0.000 1.009 113 T CA -0.510 61.501 62.100 -0.149 0.000 0.949 113 T CB 0.094 68.945 68.868 -0.029 0.000 0.946 113 T HN 0.302 nan 8.240 nan 0.000 0.453 114 H N 3.571 122.570 119.070 -0.119 0.000 2.604 114 H HA 0.416 4.973 4.556 0.001 0.000 0.306 114 H C -0.112 175.128 175.328 -0.147 0.000 1.075 114 H CA -0.302 55.684 56.048 -0.103 0.000 1.357 114 H CB 0.986 30.717 29.762 -0.051 0.000 1.426 114 H HN 0.479 nan 8.280 nan 0.000 0.470 115 I N 2.759 123.269 120.570 -0.099 0.000 2.441 115 I HA 0.043 4.213 4.170 0.001 0.000 0.295 115 I C 0.283 176.369 176.117 -0.051 0.000 0.994 115 I CA -0.680 60.511 61.300 -0.182 0.000 1.144 115 I CB 1.719 39.373 38.000 -0.576 0.000 1.314 115 I HN 0.403 nan 8.210 nan 0.000 0.445 116 D N 6.922 127.332 120.400 0.016 0.000 2.688 116 D HA 0.344 4.984 4.640 0.001 0.000 0.228 116 D C -0.182 176.188 176.300 0.117 0.000 1.116 116 D CA 0.258 54.312 54.000 0.090 0.000 1.023 116 D CB 0.499 41.383 40.800 0.139 0.000 1.100 116 D HN 0.531 nan 8.370 nan 0.000 0.487 117 A N 1.480 124.323 122.820 0.038 0.000 2.398 117 A HA 0.385 4.705 4.320 0.001 0.000 0.301 117 A C -0.210 177.428 177.584 0.090 0.000 1.041 117 A CA -0.830 51.229 52.037 0.036 0.000 0.711 117 A CB 1.644 20.530 19.000 -0.189 0.000 1.240 117 A HN 0.105 nan 8.150 nan 0.000 0.420 118 E N 1.809 122.071 120.200 0.102 0.000 2.081 118 E HA 0.451 4.801 4.350 0.001 0.000 0.281 118 E C -0.987 175.652 176.600 0.065 0.000 0.986 118 E CA -0.401 56.049 56.400 0.083 0.000 0.796 118 E CB 1.643 31.389 29.700 0.076 0.000 1.085 118 E HN 0.326 nan 8.360 nan 0.000 0.398 119 V N 3.147 123.089 119.914 0.047 0.000 2.604 119 V HA 0.157 4.278 4.120 0.001 0.000 0.305 119 V C -0.169 175.923 176.094 -0.003 0.000 1.043 119 V CA -0.991 61.311 62.300 0.004 0.000 0.888 119 V CB 1.951 33.754 31.823 -0.033 0.000 0.995 119 V HN 0.607 nan 8.190 nan 0.000 0.429 120 E N 2.665 122.857 120.200 -0.014 0.000 2.229 120 E HA 0.644 4.995 4.350 0.001 0.000 0.283 120 E C 0.197 176.775 176.600 -0.035 0.000 1.030 120 E CA -0.209 56.187 56.400 -0.007 0.000 0.836 120 E CB 1.588 31.287 29.700 -0.001 0.000 1.068 120 E HN 0.889 nan 8.360 nan 0.000 0.401 121 G N 1.810 110.584 108.800 -0.044 0.000 2.677 121 G HA2 0.125 4.086 3.960 0.001 0.000 0.291 121 G HA3 0.125 4.086 3.960 0.001 0.000 0.291 121 G C -0.437 174.422 174.900 -0.067 0.000 1.435 121 G CA -0.519 44.532 45.100 -0.082 0.000 0.826 121 G HN 0.391 nan 8.290 nan 0.000 0.491 122 D N -0.215 120.155 120.400 -0.049 0.000 2.201 122 D HA 0.048 4.688 4.640 0.001 0.000 0.209 122 D C 1.101 177.429 176.300 0.048 0.000 0.961 122 D CA 1.209 55.222 54.000 0.022 0.000 0.861 122 D CB 0.231 41.043 40.800 0.020 0.000 0.997 122 D HN 0.344 nan 8.370 nan 0.000 0.486 123 T N 1.316 115.848 114.554 -0.038 0.000 2.897 123 T HA 0.245 4.596 4.350 0.001 0.000 0.294 123 T C 0.096 174.701 174.700 -0.158 0.000 1.004 123 T CA -0.074 62.033 62.100 0.012 0.000 1.106 123 T CB 1.271 70.156 68.868 0.029 0.000 0.949 123 T HN 0.067 nan 8.240 nan 0.000 0.520 124 H N 0.411 119.555 119.070 0.124 0.000 2.821 124 H HA 0.310 4.866 4.556 0.001 0.000 0.373 124 H C -0.754 174.703 175.328 0.215 0.000 1.165 124 H CA -0.772 55.376 56.048 0.165 0.000 1.154 124 H CB 1.663 31.501 29.762 0.127 0.000 1.765 124 H HN 0.518 nan 8.280 nan 0.000 0.549 125 F N 4.254 124.338 119.950 0.224 0.000 2.518 125 F HA 0.137 4.665 4.527 0.001 0.000 0.359 125 F C -1.835 174.077 175.800 0.186 0.000 1.118 125 F CA -1.571 56.523 58.000 0.156 0.000 1.287 125 F CB 0.537 39.579 39.000 0.069 0.000 1.132 125 F HN 0.298 nan 8.300 nan 0.000 0.587 126 P HA -0.102 nan 4.420 nan 0.000 0.267 126 P C -0.797 176.527 177.300 0.039 0.000 1.201 126 P CA 0.044 63.041 63.100 -0.172 0.000 0.775 126 P CB 0.418 31.970 31.700 -0.246 0.000 0.854 127 D N 1.941 122.386 120.400 0.074 0.000 2.383 127 D HA 0.029 4.669 4.640 0.001 0.000 0.252 127 D C -0.855 175.549 176.300 0.174 0.000 1.166 127 D CA 0.103 54.156 54.000 0.089 0.000 0.879 127 D CB 0.027 40.844 40.800 0.029 0.000 1.164 127 D HN 0.286 nan 8.370 nan 0.000 0.462 128 Y N -0.406 119.963 120.300 0.115 0.000 2.361 128 Y HA 0.451 5.001 4.550 0.001 0.000 0.337 128 Y C -0.730 175.280 175.900 0.184 0.000 0.965 128 Y CA -1.186 57.000 58.100 0.142 0.000 1.091 128 Y CB 0.807 39.215 38.460 -0.087 0.000 1.182 128 Y HN 0.008 nan 8.280 nan 0.000 0.450 129 E N 4.099 124.502 120.200 0.339 0.000 1.963 129 E HA 0.209 4.559 4.350 0.001 0.000 0.274 129 E C -2.501 174.345 176.600 0.409 0.000 1.061 129 E CA -1.833 54.703 56.400 0.226 0.000 0.847 129 E CB 0.833 30.638 29.700 0.175 0.000 1.083 129 E HN 0.706 nan 8.360 nan 0.000 0.402 130 P HA -0.058 nan 4.420 nan 0.000 0.247 130 P C 0.618 178.102 177.300 0.306 0.000 1.215 130 P CA 1.419 64.778 63.100 0.433 0.000 0.752 130 P CB -0.288 31.594 31.700 0.304 0.000 0.927 131 D N -1.414 119.124 120.400 0.231 0.000 2.369 131 D HA 0.011 4.651 4.640 0.001 0.000 0.211 131 D C 1.103 177.463 176.300 0.101 0.000 1.077 131 D CA 0.078 54.160 54.000 0.137 0.000 0.842 131 D CB -0.294 nan 40.800 nan 0.000 0.947 131 D HN 0.017 nan 8.370 nan 0.000 0.509 132 D N -1.725 118.754 120.400 0.132 0.000 2.433 132 D HA 0.221 4.861 4.640 0.001 0.000 0.211 132 D C -0.902 175.187 176.300 -0.352 0.000 1.114 132 D CA -0.025 53.926 54.000 -0.082 0.000 0.837 132 D CB 0.362 41.123 40.800 -0.066 0.000 0.984 132 D HN 0.597 nan 8.370 nan 0.000 0.505 133 W N 1.138 122.504 121.300 0.111 0.000 3.097 133 W HA 0.312 4.973 4.660 0.001 0.000 0.335 133 W C -0.367 176.210 176.519 0.097 0.000 1.114 133 W CA -0.939 56.471 57.345 0.109 0.000 1.231 133 W CB 1.303 30.861 29.460 0.165 0.000 1.388 133 W HN -0.326 nan 8.180 nan 0.000 0.485 134 E N 1.928 122.296 120.200 0.280 0.000 2.134 134 E HA 0.378 4.728 4.350 0.001 0.000 0.278 134 E C -0.395 176.324 176.600 0.200 0.000 0.959 134 E CA -0.407 56.107 56.400 0.189 0.000 0.783 134 E CB 1.387 31.157 29.700 0.117 0.000 1.095 134 E HN 0.245 nan 8.360 nan 0.000 0.399 135 S N 3.706 119.510 115.700 0.173 0.000 2.455 135 S HA 0.095 4.566 4.470 0.001 0.000 0.278 135 S C 0.450 175.129 174.600 0.133 0.000 1.216 135 S CA -0.559 57.733 58.200 0.153 0.000 1.055 135 S CB 1.123 64.400 63.200 0.128 0.000 0.939 135 S HN 0.503 nan 8.310 nan 0.000 0.494 136 V N 5.582 125.587 119.914 0.152 0.000 3.565 136 V HA 0.417 4.538 4.120 0.001 0.000 0.260 136 V C -0.196 176.048 176.094 0.250 0.000 1.231 136 V CA 0.372 62.769 62.300 0.162 0.000 1.100 136 V CB -0.309 31.596 31.823 0.136 0.000 0.807 136 V HN 0.844 nan 8.190 nan 0.000 0.454 137 F N -0.574 119.422 119.950 0.077 0.000 2.650 137 F HA 0.670 5.198 4.527 0.001 0.000 0.310 137 F C -0.776 175.087 175.800 0.106 0.000 1.112 137 F CA -0.353 57.704 58.000 0.095 0.000 0.986 137 F CB 1.870 40.945 39.000 0.125 0.000 1.285 137 F HN -0.275 nan 8.300 nan 0.000 0.440 138 S N 4.478 119.766 115.700 -0.687 0.000 2.592 138 S HA 0.495 4.965 4.470 0.001 0.000 0.275 138 S C -2.016 172.201 174.600 -0.638 0.000 1.169 138 S CA -0.395 57.534 58.200 -0.452 0.000 0.958 138 S CB 1.312 64.403 63.200 -0.182 0.000 1.095 138 S HN 0.893 nan 8.310 nan 0.000 0.471 139 E N 4.326 124.248 120.200 -0.464 0.000 2.294 139 E HA 0.363 4.714 4.350 0.001 0.000 0.272 139 E C -1.696 174.726 176.600 -0.295 0.000 0.896 139 E CA -0.599 55.588 56.400 -0.354 0.000 0.802 139 E CB 0.980 30.542 29.700 -0.230 0.000 1.267 139 E HN 0.556 nan 8.360 nan 0.000 0.406 140 F N 4.575 124.240 119.950 -0.475 0.000 2.375 140 F HA 0.421 4.948 4.527 0.001 0.000 0.333 140 F C -0.599 174.716 175.800 -0.808 0.000 1.104 140 F CA 0.004 57.687 58.000 -0.528 0.000 1.149 140 F CB 0.753 39.535 39.000 -0.363 0.000 1.190 140 F HN 0.468 nan 8.300 nan 0.000 0.533 141 H N 3.997 122.031 119.070 -1.725 0.000 2.771 141 H HA 0.222 4.779 4.556 0.001 0.000 0.361 141 H C -1.009 173.392 175.328 -1.545 0.000 1.108 141 H CA -0.845 54.361 56.048 -1.405 0.000 1.201 141 H CB 1.841 30.637 29.762 -1.609 0.000 1.681 141 H HN 0.595 nan 8.280 nan 0.000 0.534 142 D N 0.840 120.868 120.400 -0.620 0.000 2.354 142 D HA 0.320 4.960 4.640 0.001 0.000 0.247 142 D C 0.347 176.545 176.300 -0.171 0.000 1.138 142 D CA -0.342 53.478 54.000 -0.299 0.000 0.958 142 D CB 1.690 42.466 40.800 -0.039 0.000 1.144 142 D HN 0.589 nan 8.370 nan 0.000 0.458 143 A N 1.193 123.981 122.820 -0.053 0.000 2.406 143 A HA 0.361 4.682 4.320 0.001 0.000 0.243 143 A C 0.037 177.633 177.584 0.021 0.000 1.082 143 A CA 0.009 52.061 52.037 0.025 0.000 0.786 143 A CB 0.353 19.354 19.000 0.002 0.000 1.029 143 A HN 0.679 nan 8.150 nan 0.000 0.495 144 D N -1.830 118.589 120.400 0.032 0.000 2.825 144 D HA 0.491 5.131 4.640 0.001 0.000 0.327 144 D C 0.511 176.820 176.300 0.015 0.000 1.277 144 D CA 0.080 54.094 54.000 0.024 0.000 0.950 144 D CB 0.539 41.361 40.800 0.037 0.000 1.438 144 D HN 0.525 nan 8.370 nan 0.000 0.526 145 A N -1.052 121.776 122.820 0.014 0.000 2.070 145 A HA -0.133 4.188 4.320 0.001 0.000 0.220 145 A C 1.781 179.370 177.584 0.008 0.000 1.159 145 A CA 1.757 53.799 52.037 0.008 0.000 0.656 145 A CB -0.613 18.392 19.000 0.009 0.000 0.800 145 A HN 0.393 nan 8.150 nan 0.000 0.453 146 Q N -0.579 119.229 119.800 0.012 0.000 2.378 146 Q HA 0.193 4.534 4.340 0.001 0.000 0.229 146 Q C -0.362 175.638 176.000 -0.000 0.000 0.882 146 Q CA 0.308 56.115 55.803 0.007 0.000 0.936 146 Q CB 0.516 29.259 28.738 0.008 0.000 1.092 146 Q HN 0.569 nan 8.270 nan 0.000 0.535 147 N N -0.163 118.540 118.700 0.006 0.000 2.446 147 N HA 0.088 4.829 4.740 0.001 0.000 0.265 147 N C 0.165 175.685 175.510 0.017 0.000 0.975 147 N CA 0.180 53.227 53.050 -0.006 0.000 0.928 147 N CB 1.906 40.393 38.487 0.001 0.000 1.160 147 N HN 0.103 nan 8.380 nan 0.000 0.495 148 S N 1.450 117.167 115.700 0.029 0.000 2.419 148 S HA -0.111 4.359 4.470 0.001 0.000 0.235 148 S C 0.321 174.771 174.600 -0.251 0.000 1.019 148 S CA 1.058 59.226 58.200 -0.055 0.000 0.982 148 S CB -0.166 63.055 63.200 0.035 0.000 0.789 148 S HN 0.643 nan 8.310 nan 0.000 0.490 149 H N -0.483 118.610 119.070 0.038 0.000 2.977 149 H HA 0.643 5.200 4.556 0.001 0.000 0.350 149 H C -0.710 174.661 175.328 0.071 0.000 1.238 149 H CA -0.715 55.359 56.048 0.044 0.000 1.124 149 H CB 1.258 31.038 29.762 0.029 0.000 1.866 149 H HN 0.015 nan 8.280 nan 0.000 0.550 150 S N 0.821 116.605 115.700 0.140 0.000 2.564 150 S HA 0.344 4.815 4.470 0.001 0.000 0.278 150 S C -1.135 173.400 174.600 -0.109 0.000 1.333 150 S CA -0.346 57.787 58.200 -0.111 0.000 1.048 150 S CB -0.147 63.044 63.200 -0.015 0.000 0.900 150 S HN 0.495 nan 8.310 nan 0.000 0.505 151 Y N -1.161 118.832 120.300 -0.512 0.000 2.571 151 Y HA 0.727 5.278 4.550 0.001 0.000 0.341 151 Y C -0.785 174.736 175.900 -0.632 0.000 1.076 151 Y CA -1.510 56.285 58.100 -0.508 0.000 1.029 151 Y CB 0.552 38.678 38.460 -0.557 0.000 1.308 151 Y HN 0.593 nan 8.280 nan 0.000 0.461 152 C N 4.071 123.139 119.300 -0.387 0.000 2.397 152 C HA 0.749 5.209 4.460 0.001 0.000 0.325 152 C C -1.269 173.551 174.990 -0.283 0.000 1.201 152 C CA -0.843 57.972 59.018 -0.338 0.000 1.377 152 C CB -0.833 26.909 27.740 0.003 0.000 2.038 152 C HN 0.676 nan 8.230 nan 0.000 0.457 153 F N 3.776 123.618 119.950 -0.180 0.000 2.396 153 F HA 0.597 5.125 4.527 0.001 0.000 0.343 153 F C 0.491 176.240 175.800 -0.085 0.000 1.104 153 F CA -0.031 57.758 58.000 -0.352 0.000 1.161 153 F CB 0.818 39.326 39.000 -0.820 0.000 1.146 153 F HN 0.632 nan 8.300 nan 0.000 0.522 154 E N 3.049 123.417 120.200 0.280 0.000 2.331 154 E HA 0.638 4.989 4.350 0.001 0.000 0.275 154 E C -1.770 175.035 176.600 0.343 0.000 0.895 154 E CA -0.569 56.010 56.400 0.298 0.000 0.753 154 E CB 1.806 31.669 29.700 0.271 0.000 1.216 154 E HN 0.580 nan 8.360 nan 0.000 0.434 155 I N 4.284 125.049 120.570 0.324 0.000 2.465 155 I HA 0.385 4.556 4.170 0.001 0.000 0.291 155 I C -1.125 175.043 176.117 0.084 0.000 1.014 155 I CA -0.874 60.498 61.300 0.120 0.000 1.093 155 I CB 1.426 39.440 38.000 0.024 0.000 1.267 155 I HN 0.392 nan 8.210 nan 0.000 0.431 156 L N 5.981 127.211 121.223 0.012 0.000 2.381 156 L HA 0.518 4.859 4.340 0.001 0.000 0.268 156 L C -0.511 176.515 176.870 0.260 0.000 0.997 156 L CA -0.416 54.506 54.840 0.137 0.000 0.818 156 L CB 1.906 44.023 42.059 0.097 0.000 1.310 156 L HN 0.485 nan 8.230 nan 0.000 0.416 157 E N 1.509 121.897 120.200 0.313 0.000 2.183 157 E HA 0.441 4.791 4.350 0.001 0.000 0.271 157 E C -0.889 175.837 176.600 0.210 0.000 0.919 157 E CA -1.047 55.511 56.400 0.262 0.000 0.781 157 E CB 2.373 32.138 29.700 0.109 0.000 1.140 157 E HN 0.346 nan 8.360 nan 0.000 0.402 158 R N 1.911 122.356 120.500 -0.092 0.000 2.401 158 R HA 0.096 4.437 4.340 0.001 0.000 0.299 158 R C 0.118 176.224 176.300 -0.323 0.000 1.064 158 R CA -0.140 55.552 56.100 -0.680 0.000 1.000 158 R CB 0.393 30.167 30.300 -0.877 0.000 0.973 158 R HN 0.428 nan 8.270 nan 0.000 0.438 159 R N 0.000 120.316 120.500 -0.307 0.000 2.786 159 R HA 0.000 4.341 4.340 0.001 0.000 0.208 159 R CA 0.000 56.005 56.100 -0.159 0.000 0.921 159 R CB 0.000 30.256 30.300 -0.073 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535