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 2d0k_1_A DATA FIRST_RESID 1 DATA SEQUENCE AISLIAALAV DRVIGNENAL PWNLPADLAW FKRNTLNKPV IYGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAAAGDVPE IFVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YSFEILERR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.561 177.584 -0.038 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 I N 1.827 122.400 120.570 0.004 0.000 2.395 2 I HA 0.468 4.639 4.170 0.002 0.000 0.289 2 I C 0.447 176.546 176.117 -0.029 0.000 1.023 2 I CA 0.212 61.509 61.300 -0.006 0.000 1.350 2 I CB 1.018 39.085 38.000 0.112 0.000 1.409 2 I HN 0.549 nan 8.210 nan 0.000 0.507 3 S N 6.181 121.772 115.700 -0.182 0.000 2.526 3 S HA 0.697 5.168 4.470 0.002 0.000 0.293 3 S C -0.604 173.969 174.600 -0.046 0.000 1.092 3 S CA -0.527 57.558 58.200 -0.191 0.000 0.980 3 S CB 2.251 65.055 63.200 -0.661 0.000 1.048 3 S HN 0.268 nan 8.310 nan 0.000 0.483 4 L N 2.628 123.955 121.223 0.173 0.000 2.334 4 L HA 0.671 5.012 4.340 0.002 0.000 0.276 4 L C -0.583 176.519 176.870 0.386 0.000 1.014 4 L CA -0.290 54.735 54.840 0.308 0.000 0.815 4 L CB 1.488 43.722 42.059 0.292 0.000 1.268 4 L HN 0.667 nan 8.230 nan 0.000 0.428 5 I N 2.365 123.214 120.570 0.466 0.000 2.582 5 I HA 0.878 5.049 4.170 0.002 0.000 0.292 5 I C -1.055 175.276 176.117 0.357 0.000 1.066 5 I CA -0.136 61.411 61.300 0.411 0.000 1.053 5 I CB 1.603 39.825 38.000 0.371 0.000 1.241 5 I HN 0.719 nan 8.210 nan 0.000 0.421 6 A N 5.103 128.031 122.820 0.180 0.000 2.608 6 A HA 0.871 5.191 4.320 0.002 0.000 0.292 6 A C -1.800 175.788 177.584 0.007 0.000 1.066 6 A CA -0.337 51.770 52.037 0.116 0.000 0.676 6 A CB 1.316 20.278 19.000 -0.064 0.000 1.277 6 A HN 1.004 nan 8.150 nan 0.000 0.413 7 A N 1.105 123.945 122.820 0.035 0.000 2.287 7 A HA 0.713 5.034 4.320 0.002 0.000 0.317 7 A C -0.769 176.788 177.584 -0.046 0.000 1.220 7 A CA -0.328 51.679 52.037 -0.050 0.000 0.835 7 A CB 0.091 19.087 19.000 -0.007 0.000 1.180 7 A HN 0.906 nan 8.150 nan 0.000 0.500 8 L N 2.362 123.492 121.223 -0.154 0.000 2.322 8 L HA 0.746 5.087 4.340 0.002 0.000 0.281 8 L C 0.648 177.469 176.870 -0.083 0.000 1.014 8 L CA -0.611 54.195 54.840 -0.057 0.000 0.815 8 L CB 1.726 43.754 42.059 -0.051 0.000 1.247 8 L HN 0.760 nan 8.230 nan 0.000 0.421 9 A N 2.757 125.591 122.820 0.024 0.000 2.274 9 A HA 0.665 4.986 4.320 0.002 0.000 0.297 9 A C 0.051 177.672 177.584 0.062 0.000 1.191 9 A CA -0.546 51.496 52.037 0.008 0.000 0.889 9 A CB 0.614 19.746 19.000 0.220 0.000 1.294 9 A HN 0.400 nan 8.150 nan 0.000 0.506 10 V N 0.989 120.942 119.914 0.066 0.000 2.694 10 V HA 0.099 4.220 4.120 0.002 0.000 0.306 10 V C 0.377 176.539 176.094 0.114 0.000 1.054 10 V CA 1.821 64.166 62.300 0.075 0.000 1.161 10 V CB 0.072 31.936 31.823 0.067 0.000 0.916 10 V HN 1.023 nan 8.190 nan 0.000 0.490 11 D N 2.232 122.701 120.400 0.114 0.000 3.017 11 D HA -0.184 4.457 4.640 0.002 0.000 0.220 11 D C 0.867 177.323 176.300 0.260 0.000 1.141 11 D CA 1.014 55.109 54.000 0.158 0.000 0.848 11 D CB -0.823 40.084 40.800 0.179 0.000 1.102 11 D HN 0.820 nan 8.370 nan 0.000 0.427 12 R N -2.249 118.383 120.500 0.219 0.000 3.758 12 R HA -0.230 4.111 4.340 0.002 0.000 0.299 12 R C 0.081 176.554 176.300 0.289 0.000 1.182 12 R CA 0.888 57.150 56.100 0.270 0.000 0.809 12 R CB -1.770 28.724 30.300 0.325 0.000 1.249 12 R HN 0.303 nan 8.270 nan 0.000 0.497 13 V N 2.051 122.067 119.914 0.170 0.000 2.508 13 V HA 0.192 4.313 4.120 0.002 0.000 0.281 13 V C 1.446 177.582 176.094 0.070 0.000 1.041 13 V CA 0.418 62.676 62.300 -0.071 0.000 1.016 13 V CB 0.676 32.417 31.823 -0.136 0.000 0.984 13 V HN 0.351 nan 8.190 nan 0.000 0.478 14 I N 4.571 125.183 120.570 0.070 0.000 4.018 14 I HA 0.719 4.890 4.170 0.002 0.000 0.337 14 I C 0.659 176.844 176.117 0.113 0.000 1.327 14 I CA 0.331 61.733 61.300 0.170 0.000 1.100 14 I CB -0.010 38.160 38.000 0.283 0.000 1.025 14 I HN 0.741 nan 8.210 nan 0.000 0.396 15 G N 1.843 110.654 108.800 0.018 0.000 2.321 15 G HA2 0.205 4.166 3.960 0.002 0.000 0.298 15 G HA3 0.205 4.166 3.960 0.002 0.000 0.298 15 G C -1.639 173.221 174.900 -0.068 0.000 1.385 15 G CA -0.209 44.871 45.100 -0.032 0.000 0.856 15 G HN 0.379 nan 8.290 nan 0.000 0.584 16 N N -1.877 116.777 118.700 -0.077 0.000 3.633 16 N HA 0.240 4.981 4.740 0.002 0.000 0.344 16 N C 0.310 175.784 175.510 -0.059 0.000 1.627 16 N CA -0.309 52.702 53.050 -0.065 0.000 0.754 16 N CB 0.419 38.868 38.487 -0.064 0.000 2.450 16 N HN 0.376 nan 8.380 nan 0.000 0.592 17 E N 0.593 120.764 120.200 -0.049 0.000 2.047 17 E HA -0.022 4.329 4.350 0.002 0.000 0.191 17 E C 0.089 176.656 176.600 -0.054 0.000 0.987 17 E CA 1.277 57.652 56.400 -0.041 0.000 0.799 17 E CB -0.444 29.238 29.700 -0.030 0.000 0.752 17 E HN 0.528 nan 8.360 nan 0.000 0.449 18 N N 0.251 118.910 118.700 -0.068 0.000 2.478 18 N HA 0.411 5.152 4.740 0.002 0.000 0.275 18 N C -0.448 174.987 175.510 -0.125 0.000 1.221 18 N CA -0.381 52.618 53.050 -0.084 0.000 0.979 18 N CB 0.805 39.246 38.487 -0.077 0.000 1.202 18 N HN 0.027 nan 8.380 nan 0.000 0.564 19 A N 0.519 123.259 122.820 -0.134 0.000 2.466 19 A HA 0.172 4.493 4.320 0.002 0.000 0.238 19 A C 0.048 177.462 177.584 -0.284 0.000 1.074 19 A CA -0.245 51.680 52.037 -0.186 0.000 0.774 19 A CB -0.322 18.586 19.000 -0.154 0.000 1.015 19 A HN 0.551 nan 8.150 nan 0.000 0.498 20 L N 3.004 123.965 121.223 -0.438 0.000 2.416 20 L HA 0.222 4.563 4.340 0.002 0.000 0.272 20 L C -1.113 175.346 176.870 -0.685 0.000 1.161 20 L CA -1.063 53.297 54.840 -0.800 0.000 0.845 20 L CB 0.527 41.789 42.059 -1.328 0.000 1.119 20 L HN 0.621 nan 8.230 nan 0.000 0.464 21 P HA 0.052 nan 4.420 nan 0.000 0.249 21 P C -1.305 175.995 177.300 0.001 0.000 1.593 21 P CA -0.088 62.889 63.100 -0.206 0.000 0.896 21 P CB -0.366 31.292 31.700 -0.071 0.000 1.581 22 W N -0.863 120.433 121.300 -0.006 0.000 3.033 22 W HA 0.564 5.226 4.660 0.003 0.000 0.336 22 W C -1.398 175.138 176.519 0.028 0.000 1.173 22 W CA -1.523 55.849 57.345 0.045 0.000 1.185 22 W CB -0.132 29.239 29.460 -0.148 0.000 1.425 22 W HN -0.284 nan 8.180 nan 0.000 0.536 23 N N 2.145 121.072 118.700 0.377 0.000 2.626 23 N HA 0.451 5.192 4.740 0.002 0.000 0.242 23 N C -1.196 174.420 175.510 0.177 0.000 1.005 23 N CA -0.491 52.689 53.050 0.216 0.000 0.905 23 N CB 0.941 39.505 38.487 0.129 0.000 1.128 23 N HN 0.353 nan 8.380 nan 0.000 0.512 24 L N 3.651 124.961 121.223 0.145 0.000 2.581 24 L HA 0.374 4.715 4.340 0.002 0.000 0.241 24 L C -1.498 175.345 176.870 -0.045 0.000 1.265 24 L CA -1.393 53.421 54.840 -0.043 0.000 0.954 24 L CB 1.165 43.073 42.059 -0.252 0.000 1.269 24 L HN 0.345 nan 8.230 nan 0.000 0.475 25 P HA -0.193 nan 4.420 nan 0.000 0.219 25 P C 1.412 178.721 177.300 0.015 0.000 1.146 25 P CA 1.090 64.198 63.100 0.014 0.000 0.808 25 P CB 0.490 32.206 31.700 0.027 0.000 0.779 26 A N 0.457 123.263 122.820 -0.024 0.000 1.972 26 A HA -0.214 4.107 4.320 0.002 0.000 0.219 26 A C 2.158 179.807 177.584 0.108 0.000 1.169 26 A CA 2.132 54.186 52.037 0.028 0.000 0.635 26 A CB -1.496 17.501 19.000 -0.005 0.000 0.810 26 A HN 0.199 nan 8.150 nan 0.000 0.446 27 D N -0.937 119.455 120.400 -0.013 0.000 2.149 27 D HA -0.100 4.541 4.640 0.002 0.000 0.201 27 D C 1.760 178.174 176.300 0.190 0.000 0.972 27 D CA 0.609 54.678 54.000 0.116 0.000 0.835 27 D CB -0.075 40.677 40.800 -0.079 0.000 0.966 27 D HN 0.172 nan 8.370 nan 0.000 0.476 28 L N 0.611 121.897 121.223 0.104 0.000 2.046 28 L HA -0.020 4.321 4.340 0.002 0.000 0.208 28 L C 2.424 179.391 176.870 0.163 0.000 1.077 28 L CA 1.713 56.624 54.840 0.120 0.000 0.747 28 L CB -1.507 40.587 42.059 0.057 0.000 0.896 28 L HN 0.155 nan 8.230 nan 0.000 0.432 29 A N -0.755 122.136 122.820 0.119 0.000 1.902 29 A HA -0.269 4.052 4.320 0.002 0.000 0.217 29 A C 2.221 179.847 177.584 0.069 0.000 1.181 29 A CA 1.501 53.586 52.037 0.080 0.000 0.623 29 A CB -1.087 17.959 19.000 0.076 0.000 0.818 29 A HN 0.678 nan 8.150 nan 0.000 0.443 30 W N -0.061 121.163 121.300 -0.126 0.000 2.355 30 W HA -0.247 4.413 4.660 -0.001 0.000 0.309 30 W C 1.844 178.244 176.519 -0.199 0.000 1.206 30 W CA 1.866 59.044 57.345 -0.278 0.000 1.284 30 W CB -0.687 28.396 29.460 -0.629 0.000 1.145 30 W HN 0.390 nan 8.180 nan 0.000 0.502 31 F N 2.332 122.211 119.950 -0.118 0.000 2.095 31 F HA -0.193 4.336 4.527 0.003 0.000 0.298 31 F C 2.461 178.035 175.800 -0.376 0.000 1.104 31 F CA 2.842 60.679 58.000 -0.271 0.000 1.232 31 F CB -0.617 38.330 39.000 -0.089 0.000 0.987 31 F HN -0.239 nan 8.300 nan 0.000 0.475 32 K N -0.122 120.141 120.400 -0.228 0.000 2.026 32 K HA -0.208 4.113 4.320 0.002 0.000 0.208 32 K C 2.333 178.682 176.600 -0.418 0.000 1.048 32 K CA 1.670 57.758 56.287 -0.331 0.000 0.929 32 K CB -0.342 32.093 32.500 -0.109 0.000 0.713 32 K HN 0.187 nan 8.250 nan 0.000 0.439 33 R N 0.915 121.205 120.500 -0.349 0.000 2.105 33 R HA -0.095 4.246 4.340 0.002 0.000 0.239 33 R C 1.819 177.830 176.300 -0.481 0.000 1.135 33 R CA 1.433 57.327 56.100 -0.343 0.000 0.967 33 R CB 0.016 30.161 30.300 -0.259 0.000 0.861 33 R HN 0.235 nan 8.270 nan 0.000 0.442 34 N N -0.814 117.449 118.700 -0.727 0.000 2.300 34 N HA -0.092 4.649 4.740 0.002 0.000 0.179 34 N C 1.503 176.398 175.510 -1.025 0.000 1.016 34 N CA 1.825 54.352 53.050 -0.873 0.000 0.876 34 N CB 0.111 37.865 38.487 -1.221 0.000 0.979 34 N HN 0.388 nan 8.380 nan 0.000 0.432 35 T N -1.498 112.352 114.554 -1.173 0.000 3.065 35 T HA 0.151 4.502 4.350 0.002 0.000 0.252 35 T C 0.848 175.196 174.700 -0.586 0.000 1.099 35 T CA -0.349 61.073 62.100 -1.130 0.000 1.063 35 T CB -0.107 67.952 68.868 -1.349 0.000 0.948 35 T HN -0.134 nan 8.240 nan 0.000 0.506 36 L N 3.335 124.278 121.223 -0.467 0.000 2.601 36 L HA 0.148 4.489 4.340 0.002 0.000 0.277 36 L C 0.331 177.084 176.870 -0.195 0.000 1.219 36 L CA 0.683 55.353 54.840 -0.283 0.000 0.915 36 L CB -0.760 41.160 42.059 -0.232 0.000 1.160 36 L HN 0.389 nan 8.230 nan 0.000 0.494 37 N N 1.907 120.520 118.700 -0.144 0.000 2.741 37 N HA -0.215 4.526 4.740 0.002 0.000 0.250 37 N C -0.532 174.933 175.510 -0.076 0.000 1.115 37 N CA 0.940 53.933 53.050 -0.095 0.000 0.724 37 N CB -0.854 37.585 38.487 -0.080 0.000 1.090 37 N HN 0.641 nan 8.380 nan 0.000 0.558 38 K N -0.054 120.296 120.400 -0.084 0.000 2.385 38 K HA 0.542 4.863 4.320 0.002 0.000 0.248 38 K C -2.718 173.868 176.600 -0.022 0.000 0.955 38 K CA -1.818 54.452 56.287 -0.029 0.000 0.816 38 K CB 1.916 34.440 32.500 0.039 0.000 1.250 38 K HN -0.235 nan 8.250 nan 0.000 0.434 39 P HA 0.016 nan 4.420 nan 0.000 0.271 39 P C -1.062 176.247 177.300 0.015 0.000 1.216 39 P CA -0.489 62.602 63.100 -0.014 0.000 0.776 39 P CB 0.633 32.317 31.700 -0.027 0.000 0.881 40 V N 1.604 121.527 119.914 0.016 0.000 2.588 40 V HA 0.594 4.715 4.120 0.002 0.000 0.304 40 V C -0.497 175.632 176.094 0.059 0.000 1.042 40 V CA -0.751 61.597 62.300 0.079 0.000 0.877 40 V CB 1.617 33.512 31.823 0.120 0.000 0.996 40 V HN 0.294 nan 8.190 nan 0.000 0.425 41 I N 6.432 127.006 120.570 0.006 0.000 2.377 41 I HA 0.759 4.930 4.170 0.002 0.000 0.293 41 I C -0.468 175.662 176.117 0.022 0.000 0.987 41 I CA -0.583 60.637 61.300 -0.135 0.000 1.185 41 I CB 1.677 39.470 38.000 -0.345 0.000 1.341 41 I HN 0.941 nan 8.210 nan 0.000 0.455 42 Y N 3.343 123.558 120.300 -0.142 0.000 2.689 42 Y HA 0.835 5.386 4.550 0.000 0.000 0.333 42 Y C -0.181 175.683 175.900 -0.060 0.000 1.208 42 Y CA -1.300 56.743 58.100 -0.096 0.000 1.055 42 Y CB 0.531 38.962 38.460 -0.048 0.000 1.304 42 Y HN 0.522 nan 8.280 nan 0.000 0.455 43 G N 0.453 109.364 108.800 0.185 0.000 2.531 43 G HA2 0.412 4.373 3.960 0.002 0.000 0.313 43 G HA3 0.412 4.373 3.960 0.002 0.000 0.313 43 G C 0.091 175.108 174.900 0.196 0.000 1.238 43 G CA -0.882 44.300 45.100 0.138 0.000 0.994 43 G HN 0.797 nan 8.290 nan 0.000 0.493 44 R N -0.953 119.626 120.500 0.131 0.000 2.096 44 R HA -0.133 4.208 4.340 0.002 0.000 0.240 44 R C 2.313 178.684 176.300 0.117 0.000 1.139 44 R CA 2.221 58.396 56.100 0.125 0.000 0.952 44 R CB -0.875 29.396 30.300 -0.049 0.000 0.854 44 R HN 0.776 nan 8.270 nan 0.000 0.436 45 H N -1.777 117.421 119.070 0.213 0.000 2.387 45 H HA -0.011 4.546 4.556 0.001 0.000 0.299 45 H C 1.864 177.283 175.328 0.152 0.000 1.090 45 H CA 1.918 58.060 56.048 0.157 0.000 1.332 45 H CB -0.196 29.624 29.762 0.097 0.000 1.386 45 H HN 0.192 nan 8.280 nan 0.000 0.516 46 T N 0.701 115.426 114.554 0.285 0.000 2.821 46 T HA -0.200 4.151 4.350 0.002 0.000 0.267 46 T C 1.756 176.587 174.700 0.219 0.000 1.046 46 T CA 1.038 63.243 62.100 0.175 0.000 1.139 46 T CB -0.362 68.572 68.868 0.109 0.000 0.871 46 T HN 0.568 nan 8.240 nan 0.000 0.454 47 W N 2.489 123.914 121.300 0.208 0.000 2.317 47 W HA -0.202 4.459 4.660 0.001 0.000 0.318 47 W C 1.753 178.340 176.519 0.112 0.000 1.227 47 W CA 1.255 58.736 57.345 0.227 0.000 1.269 47 W CB -0.040 29.547 29.460 0.211 0.000 1.155 47 W HN 0.235 nan 8.180 nan 0.000 0.484 48 E N 0.464 120.694 120.200 0.050 0.000 2.153 48 E HA -0.220 4.131 4.350 0.002 0.000 0.194 48 E C 2.281 178.810 176.600 -0.118 0.000 0.988 48 E CA 1.889 58.218 56.400 -0.118 0.000 0.811 48 E CB -0.909 28.802 29.700 0.018 0.000 0.746 48 E HN 0.408 nan 8.360 nan 0.000 0.466 49 S N 1.274 116.947 115.700 -0.045 0.000 2.383 49 S HA -0.104 4.367 4.470 0.002 0.000 0.227 49 S C 2.231 176.762 174.600 -0.114 0.000 1.026 49 S CA 1.117 59.278 58.200 -0.065 0.000 0.981 49 S CB -0.560 62.617 63.200 -0.038 0.000 0.818 49 S HN 0.464 nan 8.310 nan 0.000 0.472 50 I N -2.189 118.297 120.570 -0.141 0.000 2.867 50 I HA 0.437 4.608 4.170 0.002 0.000 0.265 50 I C 2.076 178.056 176.117 -0.229 0.000 1.162 50 I CA 0.789 61.995 61.300 -0.157 0.000 1.471 50 I CB -0.705 37.215 38.000 -0.134 0.000 1.123 50 I HN 0.448 nan 8.210 nan 0.000 0.440 51 G N 2.136 110.691 108.800 -0.407 0.000 2.347 51 G HA2 -0.343 3.618 3.960 0.002 0.000 0.247 51 G HA3 -0.343 3.618 3.960 0.002 0.000 0.247 51 G C 0.389 174.892 174.900 -0.662 0.000 1.037 51 G CA 0.663 45.425 45.100 -0.564 0.000 0.622 51 G HN 0.783 nan 8.290 nan 0.000 0.521 52 R N 0.261 120.544 120.500 -0.361 0.000 2.808 52 R HA 0.761 5.102 4.340 0.002 0.000 0.272 52 R C -2.997 173.406 176.300 0.172 0.000 0.995 52 R CA -2.034 54.007 56.100 -0.098 0.000 0.917 52 R CB 0.543 30.825 30.300 -0.031 0.000 1.217 52 R HN 0.170 nan 8.270 nan 0.000 0.471 53 P HA 0.061 nan 4.420 nan 0.000 0.269 53 P C -0.538 176.861 177.300 0.165 0.000 1.215 53 P CA -0.254 63.043 63.100 0.328 0.000 0.780 53 P CB 0.661 32.503 31.700 0.237 0.000 0.898 54 L N 3.766 125.075 121.223 0.144 0.000 2.319 54 L HA 0.245 4.586 4.340 0.002 0.000 0.280 54 L C -1.888 175.006 176.870 0.040 0.000 1.099 54 L CA -1.985 52.896 54.840 0.068 0.000 0.828 54 L CB 0.141 42.231 42.059 0.052 0.000 1.150 54 L HN 0.212 nan 8.230 nan 0.000 0.442 55 P HA 0.037 nan 4.420 nan 0.000 0.265 55 P C 0.748 178.033 177.300 -0.024 0.000 1.193 55 P CA 0.356 63.457 63.100 0.001 0.000 0.765 55 P CB 0.721 32.418 31.700 -0.005 0.000 0.823 56 G N 1.657 110.444 108.800 -0.023 0.000 2.180 56 G HA2 -0.302 3.659 3.960 0.002 0.000 0.263 56 G HA3 -0.302 3.659 3.960 0.002 0.000 0.263 56 G C 0.188 175.058 174.900 -0.050 0.000 0.989 56 G CA 0.116 45.193 45.100 -0.038 0.000 0.692 56 G HN 0.580 nan 8.290 nan 0.000 0.526 57 R N -0.705 119.770 120.500 -0.040 0.000 2.807 57 R HA 0.578 4.919 4.340 0.002 0.000 0.276 57 R C -0.036 176.249 176.300 -0.026 0.000 0.979 57 R CA -0.923 55.150 56.100 -0.046 0.000 0.928 57 R CB 1.358 31.622 30.300 -0.061 0.000 1.191 57 R HN 0.107 nan 8.270 nan 0.000 0.471 58 K N 2.162 122.542 120.400 -0.034 0.000 2.273 58 K HA 0.159 4.480 4.320 0.002 0.000 0.287 58 K C -0.812 175.755 176.600 -0.056 0.000 1.089 58 K CA -0.155 56.105 56.287 -0.045 0.000 0.909 58 K CB 0.344 32.814 32.500 -0.049 0.000 1.123 58 K HN 0.516 nan 8.250 nan 0.000 0.473 59 N N 5.662 124.318 118.700 -0.073 0.000 2.430 59 N HA 0.158 4.899 4.740 0.002 0.000 0.265 59 N C -0.646 174.663 175.510 -0.336 0.000 1.100 59 N CA -0.011 52.960 53.050 -0.133 0.000 0.961 59 N CB 0.928 39.373 38.487 -0.070 0.000 1.075 59 N HN 0.421 nan 8.380 nan 0.000 0.478 60 I N 3.951 124.272 120.570 -0.415 0.000 2.411 60 I HA 0.373 4.544 4.170 0.002 0.000 0.284 60 I C -0.251 175.452 176.117 -0.690 0.000 1.012 60 I CA -0.516 60.508 61.300 -0.460 0.000 1.119 60 I CB 1.411 39.256 38.000 -0.258 0.000 1.261 60 I HN 0.290 nan 8.210 nan 0.000 0.448 61 I N 6.765 126.833 120.570 -0.836 0.000 2.330 61 I HA 0.236 4.407 4.170 0.002 0.000 0.289 61 I C -0.476 175.402 176.117 -0.398 0.000 1.001 61 I CA -0.815 59.966 61.300 -0.865 0.000 1.193 61 I CB 1.760 38.901 38.000 -1.431 0.000 1.345 61 I HN 0.370 nan 8.210 nan 0.000 0.461 62 L N 7.043 128.142 121.223 -0.206 0.000 2.295 62 L HA 0.402 4.743 4.340 0.002 0.000 0.288 62 L C -0.085 176.813 176.870 0.047 0.000 1.079 62 L CA 0.768 55.599 54.840 -0.015 0.000 0.830 62 L CB 0.607 42.713 42.059 0.079 0.000 1.200 62 L HN 0.581 nan 8.230 nan 0.000 0.438 63 S N 1.749 117.513 115.700 0.106 0.000 2.548 63 S HA 0.427 4.898 4.470 0.002 0.000 0.276 63 S C 0.789 175.444 174.600 0.090 0.000 1.129 63 S CA -0.041 58.240 58.200 0.134 0.000 0.931 63 S CB 1.496 64.854 63.200 0.262 0.000 1.068 63 S HN 0.758 nan 8.310 nan 0.000 0.480 64 S N 3.165 118.903 115.700 0.063 0.000 2.461 64 S HA 0.115 4.586 4.470 0.002 0.000 0.228 64 S C 0.515 175.122 174.600 0.013 0.000 1.005 64 S CA 0.091 58.313 58.200 0.037 0.000 0.942 64 S CB -0.180 63.042 63.200 0.037 0.000 0.776 64 S HN 0.724 nan 8.310 nan 0.000 0.514 65 Q N 2.229 122.033 119.800 0.006 0.000 2.259 65 Q HA 0.450 4.791 4.340 0.002 0.000 0.249 65 Q C -2.704 173.231 176.000 -0.109 0.000 0.914 65 Q CA -2.279 53.499 55.803 -0.042 0.000 0.904 65 Q CB 0.159 28.873 28.738 -0.040 0.000 1.213 65 Q HN 0.173 nan 8.270 nan 0.000 0.428 66 P HA -0.024 nan 4.420 nan 0.000 0.267 66 P C -0.093 176.881 177.300 -0.544 0.000 1.200 66 P CA 0.168 63.115 63.100 -0.255 0.000 0.772 66 P CB 0.417 31.999 31.700 -0.196 0.000 0.855 67 G N 0.682 108.989 108.800 -0.823 0.000 2.406 67 G HA2 0.308 4.269 3.960 0.002 0.000 0.251 67 G HA3 0.308 4.269 3.960 0.002 0.000 0.251 67 G C -0.052 174.108 174.900 -1.233 0.000 1.271 67 G CA -0.034 43.899 45.100 -1.946 0.000 0.859 67 G HN 0.450 nan 8.290 nan 0.000 0.540 68 T N 1.179 115.040 114.554 -1.155 0.000 3.438 68 T HA 0.370 4.721 4.350 0.002 0.000 0.244 68 T C -0.616 174.106 174.700 0.036 0.000 1.269 68 T CA -0.506 61.388 62.100 -0.343 0.000 1.371 68 T CB -0.695 68.088 68.868 -0.142 0.000 1.002 68 T HN 0.623 nan 8.240 nan 0.000 0.637 69 D N 0.452 120.907 120.400 0.091 0.000 2.842 69 D HA 0.029 4.670 4.640 0.002 0.000 0.248 69 D C -0.615 175.868 176.300 0.304 0.000 1.140 69 D CA -0.260 53.933 54.000 0.322 0.000 0.728 69 D CB 1.665 42.794 40.800 0.548 0.000 1.595 69 D HN 0.431 nan 8.370 nan 0.000 0.450 70 D N 1.206 121.722 120.400 0.194 0.000 2.379 70 D HA 0.044 4.685 4.640 0.002 0.000 0.208 70 D C 1.035 177.395 176.300 0.101 0.000 1.065 70 D CA -0.134 53.946 54.000 0.134 0.000 0.848 70 D CB 0.536 41.385 40.800 0.083 0.000 0.949 70 D HN 0.211 nan 8.370 nan 0.000 0.509 71 R N 0.794 121.361 120.500 0.111 0.000 2.200 71 R HA 0.099 4.440 4.340 0.002 0.000 0.208 71 R C 1.134 177.426 176.300 -0.014 0.000 1.033 71 R CA 0.445 56.586 56.100 0.068 0.000 1.000 71 R CB 0.456 30.828 30.300 0.120 0.000 0.906 71 R HN 0.191 nan 8.270 nan 0.000 0.462 72 V N -2.618 117.230 119.914 -0.109 0.000 3.019 72 V HA 0.491 4.612 4.120 0.002 0.000 0.317 72 V C -0.186 175.672 176.094 -0.392 0.000 1.094 72 V CA -0.950 61.142 62.300 -0.347 0.000 1.000 72 V CB 2.108 33.491 31.823 -0.733 0.000 1.060 72 V HN -0.166 nan 8.190 nan 0.000 0.443 73 T N 2.386 116.671 114.554 -0.449 0.000 2.799 73 T HA 0.479 4.830 4.350 0.002 0.000 0.286 73 T C -1.038 173.364 174.700 -0.496 0.000 0.973 73 T CA 0.334 62.248 62.100 -0.311 0.000 1.035 73 T CB 0.518 69.269 68.868 -0.195 0.000 0.932 73 T HN 0.715 nan 8.240 nan 0.000 0.469 74 W N 3.327 124.513 121.300 -0.190 0.000 2.376 74 W HA 0.571 5.233 4.660 0.003 0.000 0.312 74 W C -0.167 176.275 176.519 -0.128 0.000 1.060 74 W CA -0.811 56.419 57.345 -0.192 0.000 1.221 74 W CB 0.953 30.302 29.460 -0.184 0.000 1.281 74 W HN 0.530 nan 8.180 nan 0.000 0.456 75 V N 0.254 120.213 119.914 0.074 0.000 2.960 75 V HA 0.552 4.673 4.120 0.002 0.000 0.315 75 V C 0.234 176.368 176.094 0.068 0.000 1.087 75 V CA -1.323 61.007 62.300 0.050 0.000 0.982 75 V CB 2.430 34.259 31.823 0.009 0.000 1.039 75 V HN 0.656 nan 8.190 nan 0.000 0.437 76 K N 0.812 121.241 120.400 0.050 0.000 2.354 76 K HA 0.320 4.641 4.320 0.002 0.000 0.194 76 K C 0.575 177.196 176.600 0.034 0.000 1.038 76 K CA 0.791 57.104 56.287 0.043 0.000 1.052 76 K CB 0.713 33.229 32.500 0.027 0.000 0.861 76 K HN 0.978 nan 8.250 nan 0.000 0.535 77 S N -1.853 113.867 115.700 0.033 0.000 2.685 77 S HA 0.248 4.719 4.470 0.002 0.000 0.282 77 S C 0.978 175.597 174.600 0.033 0.000 1.159 77 S CA -0.961 57.251 58.200 0.019 0.000 0.833 77 S CB 1.507 64.709 63.200 0.003 0.000 1.151 77 S HN -0.207 nan 8.310 nan 0.000 0.485 78 V N 1.257 121.157 119.914 -0.023 0.000 2.307 78 V HA -0.121 4.000 4.120 0.002 0.000 0.245 78 V C 2.133 178.242 176.094 0.025 0.000 1.045 78 V CA 2.230 64.489 62.300 -0.069 0.000 1.024 78 V CB -0.956 30.654 31.823 -0.355 0.000 0.651 78 V HN 0.886 nan 8.190 nan 0.000 0.449 79 D N -0.232 120.164 120.400 -0.007 0.000 2.123 79 D HA -0.211 4.430 4.640 0.002 0.000 0.196 79 D C 2.174 178.496 176.300 0.037 0.000 0.992 79 D CA 1.570 55.579 54.000 0.016 0.000 0.833 79 D CB -0.132 40.668 40.800 -0.000 0.000 0.954 79 D HN 0.592 nan 8.370 nan 0.000 0.455 80 E N 0.204 120.424 120.200 0.034 0.000 2.150 80 E HA -0.087 4.264 4.350 0.002 0.000 0.193 80 E C 1.948 178.571 176.600 0.039 0.000 0.985 80 E CA 0.726 57.144 56.400 0.030 0.000 0.814 80 E CB 0.103 29.817 29.700 0.024 0.000 0.752 80 E HN 0.165 nan 8.360 nan 0.000 0.466 81 A N 0.857 123.723 122.820 0.076 0.000 1.930 81 A HA -0.109 4.212 4.320 0.002 0.000 0.217 81 A C 2.074 179.703 177.584 0.075 0.000 1.175 81 A CA 0.895 52.980 52.037 0.080 0.000 0.627 81 A CB -0.420 18.695 19.000 0.191 0.000 0.815 81 A HN 0.280 nan 8.150 nan 0.000 0.443 82 I N -0.390 120.255 120.570 0.126 0.000 2.315 82 I HA -0.213 3.958 4.170 0.002 0.000 0.248 82 I C 2.880 179.024 176.117 0.045 0.000 1.117 82 I CA 0.894 62.255 61.300 0.102 0.000 1.404 82 I CB -0.244 37.837 38.000 0.136 0.000 1.071 82 I HN 0.354 nan 8.210 nan 0.000 0.419 83 A N 0.767 123.608 122.820 0.035 0.000 1.897 83 A HA -0.050 4.271 4.320 0.002 0.000 0.215 83 A C 2.509 180.094 177.584 0.002 0.000 1.181 83 A CA 1.501 53.547 52.037 0.016 0.000 0.620 83 A CB -0.697 18.312 19.000 0.014 0.000 0.821 83 A HN 0.390 nan 8.150 nan 0.000 0.443 84 A N -0.307 122.511 122.820 -0.004 0.000 2.067 84 A HA 0.246 4.567 4.320 0.002 0.000 0.219 84 A C 2.309 179.874 177.584 -0.032 0.000 1.158 84 A CA 1.678 53.701 52.037 -0.023 0.000 0.661 84 A CB -0.676 18.301 19.000 -0.038 0.000 0.801 84 A HN 0.942 nan 8.150 nan 0.000 0.452 85 A N -1.239 121.565 122.820 -0.026 0.000 1.968 85 A HA 0.431 4.752 4.320 0.002 0.000 0.217 85 A C 1.621 179.191 177.584 -0.023 0.000 1.169 85 A CA 1.597 53.616 52.037 -0.031 0.000 0.638 85 A CB -0.893 18.090 19.000 -0.028 0.000 0.812 85 A HN 2.109 nan 8.150 nan 0.000 0.446 86 G N -1.084 107.708 108.800 -0.014 0.000 2.631 86 G HA2 -0.104 3.857 3.960 0.002 0.000 0.504 86 G HA3 -0.104 3.857 3.960 0.002 0.000 0.504 86 G C -0.645 174.250 174.900 -0.008 0.000 1.306 86 G CA -0.027 45.066 45.100 -0.011 0.000 0.897 86 G HN 0.292 nan 8.290 nan 0.000 0.520 87 D N 0.735 121.131 120.400 -0.008 0.000 2.741 87 D HA 0.388 5.029 4.640 0.002 0.000 0.233 87 D C 0.962 177.255 176.300 -0.010 0.000 1.160 87 D CA 0.440 54.435 54.000 -0.007 0.000 1.003 87 D CB 0.006 40.803 40.800 -0.006 0.000 1.064 87 D HN 0.862 nan 8.370 nan 0.000 0.503 88 V N 0.310 120.216 119.914 -0.013 0.000 2.850 88 V HA 0.504 4.625 4.120 0.002 0.000 0.315 88 V C -1.581 174.503 176.094 -0.018 0.000 1.064 88 V CA -1.469 60.822 62.300 -0.016 0.000 0.979 88 V CB 1.101 32.913 31.823 -0.018 0.000 1.039 88 V HN -0.027 nan 8.190 nan 0.000 0.452 89 P HA 0.041 nan 4.420 nan 0.000 0.216 89 P C 0.111 177.390 177.300 -0.035 0.000 1.153 89 P CA 1.108 64.195 63.100 -0.021 0.000 0.848 89 P CB 0.285 31.975 31.700 -0.016 0.000 0.787 90 E N -0.548 119.625 120.200 -0.046 0.000 2.275 90 E HA 0.472 4.823 4.350 0.002 0.000 0.270 90 E C -1.300 175.239 176.600 -0.102 0.000 0.882 90 E CA -0.588 55.750 56.400 -0.103 0.000 0.758 90 E CB 1.222 30.846 29.700 -0.127 0.000 1.195 90 E HN -0.105 nan 8.360 nan 0.000 0.419 91 I N 4.270 124.742 120.570 -0.164 0.000 2.406 91 I HA 0.362 4.533 4.170 0.002 0.000 0.290 91 I C -0.896 175.093 176.117 -0.214 0.000 0.999 91 I CA -0.695 60.540 61.300 -0.108 0.000 1.124 91 I CB 1.122 39.078 38.000 -0.074 0.000 1.289 91 I HN 0.441 nan 8.210 nan 0.000 0.441 92 F N 5.179 125.060 119.950 -0.114 0.000 2.421 92 F HA 0.495 5.026 4.527 0.007 0.000 0.337 92 F C 0.093 175.836 175.800 -0.095 0.000 1.105 92 F CA -0.671 57.265 58.000 -0.108 0.000 1.049 92 F CB 1.762 40.657 39.000 -0.175 0.000 1.139 92 F HN 0.010 nan 8.300 nan 0.000 0.479 93 V N 5.362 125.355 119.914 0.131 0.000 2.370 93 V HA 0.239 4.360 4.120 0.002 0.000 0.283 93 V C 0.560 176.819 176.094 0.275 0.000 1.023 93 V CA -0.486 61.828 62.300 0.022 0.000 0.857 93 V CB 1.336 33.094 31.823 -0.109 0.000 0.985 93 V HN 0.732 nan 8.190 nan 0.000 0.443 94 I N 2.106 122.793 120.570 0.196 0.000 3.927 94 I HA 0.785 4.956 4.170 0.002 0.000 0.332 94 I C 0.651 176.753 176.117 -0.026 0.000 1.485 94 I CA 0.108 61.563 61.300 0.257 0.000 1.131 94 I CB 0.169 38.334 38.000 0.275 0.000 1.092 94 I HN 0.735 nan 8.210 nan 0.000 0.410 95 G N 0.360 108.869 108.800 -0.485 0.000 2.408 95 G HA2 0.173 4.134 3.960 0.002 0.000 0.682 95 G HA3 0.173 4.134 3.960 0.002 0.000 0.682 95 G C -0.228 174.507 174.900 -0.274 0.000 1.303 95 G CA -0.575 44.038 45.100 -0.812 0.000 0.966 95 G HN 0.540 nan 8.290 nan 0.000 0.560 96 G N -1.021 107.678 108.800 -0.168 0.000 2.582 96 G HA2 0.612 4.573 3.960 0.002 0.000 0.232 96 G HA3 0.612 4.573 3.960 0.002 0.000 0.232 96 G C 1.646 176.402 174.900 -0.240 0.000 1.458 96 G CA 0.938 45.908 45.100 -0.217 0.000 1.062 96 G HN 1.919 nan 8.290 nan 0.000 0.566 97 G N -0.569 108.248 108.800 0.027 0.000 2.529 97 G HA2 -0.279 3.682 3.960 0.002 0.000 0.219 97 G HA3 -0.279 3.682 3.960 0.002 0.000 0.219 97 G C 1.790 176.751 174.900 0.101 0.000 1.177 97 G CA 1.294 46.485 45.100 0.152 0.000 0.773 97 G HN 0.535 nan 8.290 nan 0.000 0.573 98 R N -0.302 120.235 120.500 0.063 0.000 2.115 98 R HA 0.020 4.361 4.340 0.002 0.000 0.230 98 R C 2.573 178.927 176.300 0.091 0.000 1.111 98 R CA 1.124 57.267 56.100 0.071 0.000 0.976 98 R CB -0.180 30.160 30.300 0.068 0.000 0.870 98 R HN 0.308 nan 8.270 nan 0.000 0.445 99 V N -0.009 119.951 119.914 0.076 0.000 2.379 99 V HA -0.195 3.926 4.120 0.002 0.000 0.245 99 V C 1.726 177.975 176.094 0.258 0.000 1.044 99 V CA 1.364 63.759 62.300 0.158 0.000 1.036 99 V CB -0.596 31.270 31.823 0.071 0.000 0.664 99 V HN 0.284 nan 8.190 nan 0.000 0.453 100 Y N 0.853 121.234 120.300 0.134 0.000 2.224 100 Y HA -0.201 4.350 4.550 0.002 0.000 0.289 100 Y C 2.544 178.441 175.900 -0.004 0.000 1.146 100 Y CA 1.414 59.533 58.100 0.032 0.000 1.182 100 Y CB -0.581 37.749 38.460 -0.217 0.000 0.983 100 Y HN 0.335 nan 8.280 nan 0.000 0.524 101 E N -0.134 120.154 120.200 0.147 0.000 2.051 101 E HA -0.252 4.099 4.350 0.002 0.000 0.192 101 E C 2.066 178.705 176.600 0.066 0.000 0.991 101 E CA 1.542 57.984 56.400 0.071 0.000 0.799 101 E CB -0.088 29.646 29.700 0.057 0.000 0.748 101 E HN 0.569 nan 8.360 nan 0.000 0.449 102 Q N -1.019 118.812 119.800 0.051 0.000 2.224 102 Q HA -0.112 4.228 4.340 0.002 0.000 0.203 102 Q C 1.464 177.328 176.000 -0.228 0.000 0.970 102 Q CA 0.895 56.635 55.803 -0.105 0.000 0.865 102 Q CB 0.088 28.711 28.738 -0.192 0.000 0.922 102 Q HN 0.297 nan 8.270 nan 0.000 0.445 103 F N -0.691 119.308 119.950 0.082 0.000 2.714 103 F HA 0.023 4.549 4.527 -0.001 0.000 0.294 103 F C 1.672 177.547 175.800 0.125 0.000 1.120 103 F CA -0.148 57.912 58.000 0.101 0.000 1.398 103 F CB 0.112 39.184 39.000 0.119 0.000 1.120 103 F HN 0.032 nan 8.300 nan 0.000 0.589 104 L N 1.866 123.242 121.223 0.254 0.000 2.043 104 L HA -0.116 4.225 4.340 0.002 0.000 0.212 104 L C -0.710 176.324 176.870 0.273 0.000 1.075 104 L CA 2.298 57.285 54.840 0.245 0.000 0.752 104 L CB -1.716 40.439 42.059 0.161 0.000 0.891 104 L HN -0.083 nan 8.230 nan 0.000 0.432 105 P HA -0.190 nan 4.420 nan 0.000 0.219 105 P C 0.764 178.140 177.300 0.128 0.000 1.146 105 P CA 1.686 64.870 63.100 0.140 0.000 0.808 105 P CB -0.154 31.588 31.700 0.070 0.000 0.779 106 K N -1.937 118.551 120.400 0.147 0.000 2.358 106 K HA 0.421 4.742 4.320 0.002 0.000 0.197 106 K C 0.690 177.402 176.600 0.186 0.000 1.025 106 K CA -0.154 56.216 56.287 0.139 0.000 1.104 106 K CB 0.250 32.825 32.500 0.124 0.000 0.855 106 K HN -0.100 nan 8.250 nan 0.000 0.531 107 A N 1.514 124.495 122.820 0.268 0.000 2.407 107 A HA 0.110 4.431 4.320 0.002 0.000 0.248 107 A C 0.516 178.293 177.584 0.321 0.000 1.082 107 A CA -0.224 51.999 52.037 0.311 0.000 0.785 107 A CB 0.938 20.170 19.000 0.386 0.000 1.020 107 A HN 0.263 nan 8.150 nan 0.000 0.489 108 Q N -0.145 119.805 119.800 0.250 0.000 2.316 108 Q HA 0.227 4.568 4.340 0.002 0.000 0.235 108 Q C -0.260 175.933 176.000 0.323 0.000 0.863 108 Q CA 1.074 56.980 55.803 0.170 0.000 0.939 108 Q CB 0.408 29.189 28.738 0.072 0.000 1.108 108 Q HN 0.730 nan 8.270 nan 0.000 0.522 109 K N -0.225 120.382 120.400 0.345 0.000 2.508 109 K HA 0.547 4.868 4.320 0.002 0.000 0.260 109 K C -1.455 175.228 176.600 0.138 0.000 0.949 109 K CA -0.672 55.770 56.287 0.258 0.000 0.834 109 K CB 2.166 34.722 32.500 0.093 0.000 1.365 109 K HN -0.065 nan 8.250 nan 0.000 0.437 110 L N 2.608 123.793 121.223 -0.063 0.000 2.406 110 L HA 0.448 4.789 4.340 0.002 0.000 0.272 110 L C -1.453 175.362 176.870 -0.092 0.000 0.980 110 L CA -0.918 53.822 54.840 -0.166 0.000 0.831 110 L CB 1.141 42.831 42.059 -0.614 0.000 1.253 110 L HN 0.547 nan 8.230 nan 0.000 0.406 111 Y N 4.319 124.640 120.300 0.036 0.000 2.402 111 Y HA 0.573 5.124 4.550 0.003 0.000 0.332 111 Y C -0.208 175.769 175.900 0.128 0.000 0.960 111 Y CA -0.391 57.837 58.100 0.215 0.000 1.228 111 Y CB 1.237 39.873 38.460 0.295 0.000 1.120 111 Y HN 0.339 nan 8.280 nan 0.000 0.491 112 L N 2.903 124.200 121.223 0.124 0.000 2.362 112 L HA 0.690 5.031 4.340 0.002 0.000 0.271 112 L C -0.299 176.412 176.870 -0.266 0.000 1.002 112 L CA -0.766 53.946 54.840 -0.213 0.000 0.818 112 L CB 2.288 44.011 42.059 -0.559 0.000 1.298 112 L HN 0.399 nan 8.230 nan 0.000 0.420 113 T N 0.794 115.147 114.554 -0.335 0.000 2.791 113 T HA 0.377 4.728 4.350 0.002 0.000 0.288 113 T C -0.609 173.797 174.700 -0.489 0.000 0.999 113 T CA -0.546 61.367 62.100 -0.310 0.000 0.952 113 T CB 0.290 69.082 68.868 -0.127 0.000 0.938 113 T HN 0.316 nan 8.240 nan 0.000 0.444 114 H N 3.727 122.658 119.070 -0.231 0.000 2.640 114 H HA 0.399 4.955 4.556 0.000 0.000 0.297 114 H C -0.086 175.098 175.328 -0.240 0.000 1.073 114 H CA -0.425 55.492 56.048 -0.217 0.000 1.305 114 H CB 0.705 30.350 29.762 -0.196 0.000 1.404 114 H HN 0.493 nan 8.280 nan 0.000 0.459 115 I N 2.880 123.321 120.570 -0.214 0.000 2.359 115 I HA 0.033 4.204 4.170 0.002 0.000 0.294 115 I C 0.420 176.422 176.117 -0.192 0.000 0.987 115 I CA -0.597 60.506 61.300 -0.328 0.000 1.225 115 I CB 1.338 38.837 38.000 -0.835 0.000 1.366 115 I HN 0.358 nan 8.210 nan 0.000 0.466 116 D N 7.153 127.505 120.400 -0.081 0.000 2.671 116 D HA 0.333 4.974 4.640 0.002 0.000 0.228 116 D C -0.133 176.211 176.300 0.074 0.000 1.102 116 D CA 0.279 54.289 54.000 0.017 0.000 1.044 116 D CB 0.444 41.281 40.800 0.063 0.000 1.113 116 D HN 0.560 nan 8.370 nan 0.000 0.480 117 A N 1.314 124.132 122.820 -0.003 0.000 2.381 117 A HA 0.298 4.619 4.320 0.002 0.000 0.299 117 A C -0.013 177.636 177.584 0.108 0.000 1.049 117 A CA -0.736 51.337 52.037 0.061 0.000 0.715 117 A CB 1.712 20.667 19.000 -0.075 0.000 1.222 117 A HN -0.012 nan 8.150 nan 0.000 0.428 118 E N 2.172 122.446 120.200 0.123 0.000 1.861 118 E HA 0.278 4.629 4.350 0.002 0.000 0.263 118 E C -0.782 175.882 176.600 0.107 0.000 1.137 118 E CA 0.127 56.590 56.400 0.105 0.000 0.944 118 E CB 0.730 30.483 29.700 0.088 0.000 1.092 118 E HN 0.371 nan 8.360 nan 0.000 0.420 119 V N 3.197 123.182 119.914 0.119 0.000 2.370 119 V HA 0.108 4.229 4.120 0.002 0.000 0.279 119 V C 0.052 176.181 176.094 0.059 0.000 1.029 119 V CA -0.874 61.478 62.300 0.087 0.000 0.870 119 V CB 1.482 33.373 31.823 0.113 0.000 0.984 119 V HN 0.387 nan 8.190 nan 0.000 0.451 120 E N 3.683 123.905 120.200 0.036 0.000 1.932 120 E HA 0.513 4.864 4.350 0.002 0.000 0.275 120 E C 0.474 177.078 176.600 0.006 0.000 1.159 120 E CA 0.192 56.612 56.400 0.034 0.000 0.905 120 E CB 0.815 30.533 29.700 0.030 0.000 1.059 120 E HN 0.820 nan 8.360 nan 0.000 0.400 121 G N 1.617 110.412 108.800 -0.008 0.000 2.600 121 G HA2 0.348 4.309 3.960 0.002 0.000 0.303 121 G HA3 0.348 4.309 3.960 0.002 0.000 0.303 121 G C -0.236 174.626 174.900 -0.064 0.000 1.253 121 G CA -0.827 44.237 45.100 -0.060 0.000 0.974 121 G HN 0.423 nan 8.290 nan 0.000 0.483 122 D N -1.343 119.022 120.400 -0.058 0.000 2.216 122 D HA 0.066 4.706 4.640 0.002 0.000 0.208 122 D C 1.375 177.672 176.300 -0.005 0.000 0.960 122 D CA 0.889 54.890 54.000 0.001 0.000 0.861 122 D CB 0.024 40.828 40.800 0.007 0.000 0.985 122 D HN 0.508 nan 8.370 nan 0.000 0.493 123 T N -1.492 113.006 114.554 -0.093 0.000 2.837 123 T HA 0.362 4.713 4.350 0.002 0.000 0.285 123 T C -0.525 174.065 174.700 -0.184 0.000 0.984 123 T CA -0.818 61.261 62.100 -0.035 0.000 1.049 123 T CB 1.352 70.232 68.868 0.020 0.000 0.947 123 T HN 0.110 nan 8.240 nan 0.000 0.472 124 H N 1.433 120.583 119.070 0.134 0.000 2.690 124 H HA 0.360 4.917 4.556 0.001 0.000 0.368 124 H C -0.852 174.606 175.328 0.217 0.000 1.150 124 H CA -0.742 55.412 56.048 0.176 0.000 1.174 124 H CB 1.827 31.673 29.762 0.140 0.000 1.684 124 H HN 0.668 nan 8.280 nan 0.000 0.538 125 F N 2.982 123.073 119.950 0.235 0.000 2.506 125 F HA 0.170 4.697 4.527 -0.001 0.000 0.351 125 F C -1.997 173.921 175.800 0.195 0.000 1.136 125 F CA -1.468 56.631 58.000 0.164 0.000 1.298 125 F CB 0.593 39.630 39.000 0.063 0.000 1.145 125 F HN 0.300 nan 8.300 nan 0.000 0.593 126 P HA -0.012 nan 4.420 nan 0.000 0.268 126 P C -1.414 176.038 177.300 0.253 0.000 1.208 126 P CA -0.001 63.091 63.100 -0.014 0.000 0.777 126 P CB 0.451 32.057 31.700 -0.157 0.000 0.875 127 D N 1.509 122.023 120.400 0.190 0.000 2.348 127 D HA 0.145 4.786 4.640 0.002 0.000 0.253 127 D C -0.956 175.484 176.300 0.233 0.000 1.161 127 D CA 0.021 54.120 54.000 0.164 0.000 0.876 127 D CB -0.052 40.783 40.800 0.059 0.000 1.160 127 D HN 0.215 nan 8.370 nan 0.000 0.459 128 Y N 1.052 121.447 120.300 0.158 0.000 2.377 128 Y HA 0.512 5.064 4.550 0.002 0.000 0.339 128 Y C 0.036 176.065 175.900 0.216 0.000 1.011 128 Y CA -1.337 56.880 58.100 0.194 0.000 1.093 128 Y CB 0.763 39.255 38.460 0.053 0.000 1.201 128 Y HN 0.095 nan 8.280 nan 0.000 0.455 129 E N 5.151 125.563 120.200 0.354 0.000 2.328 129 E HA 0.104 4.455 4.350 0.002 0.000 0.265 129 E C -1.828 174.990 176.600 0.362 0.000 1.057 129 E CA -1.862 54.683 56.400 0.243 0.000 0.916 129 E CB 1.293 31.117 29.700 0.207 0.000 0.993 129 E HN 0.589 nan 8.360 nan 0.000 0.446 130 P HA -0.130 nan 4.420 nan 0.000 0.219 130 P C 0.530 177.978 177.300 0.247 0.000 1.146 130 P CA 0.954 64.186 63.100 0.220 0.000 0.808 130 P CB 0.423 32.166 31.700 0.071 0.000 0.779 131 D N -1.155 119.350 120.400 0.175 0.000 2.277 131 D HA -0.085 4.556 4.640 0.002 0.000 0.208 131 D C 1.103 177.461 176.300 0.096 0.000 0.962 131 D CA 0.919 54.989 54.000 0.118 0.000 0.865 131 D CB -0.388 40.454 40.800 0.070 0.000 0.939 131 D HN 0.150 nan 8.370 nan 0.000 0.510 132 D N -0.791 119.678 120.400 0.115 0.000 2.363 132 D HA -0.019 4.622 4.640 0.002 0.000 0.220 132 D C -0.012 176.090 176.300 -0.329 0.000 0.994 132 D CA 0.339 54.272 54.000 -0.113 0.000 0.890 132 D CB 0.171 40.882 40.800 -0.147 0.000 0.906 132 D HN 0.247 nan 8.370 nan 0.000 0.530 133 W N 0.679 122.049 121.300 0.116 0.000 2.844 133 W HA 0.388 5.052 4.660 0.006 0.000 0.340 133 W C 0.034 176.608 176.519 0.092 0.000 1.093 133 W CA -0.950 56.462 57.345 0.112 0.000 1.212 133 W CB 1.442 31.001 29.460 0.165 0.000 1.422 133 W HN -0.381 nan 8.180 nan 0.000 0.515 134 E N 1.268 121.658 120.200 0.316 0.000 2.165 134 E HA 0.326 4.677 4.350 0.002 0.000 0.266 134 E C -0.863 175.858 176.600 0.202 0.000 0.889 134 E CA -0.472 56.048 56.400 0.201 0.000 0.756 134 E CB 1.610 31.384 29.700 0.124 0.000 1.131 134 E HN 0.249 nan 8.360 nan 0.000 0.411 135 S N 3.869 119.669 115.700 0.167 0.000 2.416 135 S HA 0.084 4.555 4.470 0.002 0.000 0.302 135 S C 0.854 175.533 174.600 0.132 0.000 1.120 135 S CA -0.462 57.824 58.200 0.144 0.000 1.067 135 S CB 0.179 63.451 63.200 0.119 0.000 1.057 135 S HN 0.502 nan 8.310 nan 0.000 0.518 136 V N 3.561 123.566 119.914 0.151 0.000 3.649 136 V HA 0.533 4.654 4.120 0.002 0.000 0.275 136 V C -0.081 176.170 176.094 0.262 0.000 1.281 136 V CA -0.006 62.391 62.300 0.162 0.000 1.143 136 V CB -1.029 30.871 31.823 0.129 0.000 0.892 136 V HN 0.713 nan 8.190 nan 0.000 0.441 137 F N 1.097 121.086 119.950 0.066 0.000 2.639 137 F HA 0.675 5.201 4.527 -0.001 0.000 0.320 137 F C -0.959 174.888 175.800 0.078 0.000 1.128 137 F CA 0.010 58.061 58.000 0.085 0.000 1.037 137 F CB 1.645 40.711 39.000 0.110 0.000 1.288 137 F HN 0.089 nan 8.300 nan 0.000 0.463 138 S N 4.074 119.333 115.700 -0.734 0.000 2.603 138 S HA 0.580 5.051 4.470 0.002 0.000 0.274 138 S C -1.629 172.539 174.600 -0.721 0.000 1.168 138 S CA -0.738 57.103 58.200 -0.598 0.000 0.963 138 S CB 1.825 64.897 63.200 -0.214 0.000 1.078 138 S HN 0.852 nan 8.310 nan 0.000 0.477 139 E N 2.481 122.260 120.200 -0.701 0.000 2.260 139 E HA 0.526 4.877 4.350 0.002 0.000 0.266 139 E C -1.713 174.557 176.600 -0.550 0.000 0.887 139 E CA -0.722 55.406 56.400 -0.453 0.000 0.777 139 E CB 1.080 30.644 29.700 -0.226 0.000 1.205 139 E HN 0.617 nan 8.360 nan 0.000 0.414 140 F N 3.451 123.125 119.950 -0.460 0.000 2.408 140 F HA 0.386 4.914 4.527 0.001 0.000 0.344 140 F C 0.586 175.943 175.800 -0.739 0.000 1.112 140 F CA -0.373 57.334 58.000 -0.488 0.000 1.096 140 F CB 1.019 39.819 39.000 -0.333 0.000 1.129 140 F HN 0.358 nan 8.300 nan 0.000 0.486 141 H N 1.921 120.688 119.070 -0.506 0.000 2.690 141 H HA 0.305 4.861 4.556 0.001 0.000 0.368 141 H C -0.980 173.990 175.328 -0.597 0.000 1.150 141 H CA -0.833 54.828 56.048 -0.646 0.000 1.174 141 H CB 2.128 31.201 29.762 -1.149 0.000 1.684 141 H HN 0.561 nan 8.280 nan 0.000 0.538 142 D N 0.603 120.871 120.400 -0.220 0.000 2.332 142 D HA 0.382 5.023 4.640 0.002 0.000 0.252 142 D C 0.219 176.478 176.300 -0.069 0.000 1.050 142 D CA -0.615 53.305 54.000 -0.133 0.000 0.970 142 D CB 2.081 42.839 40.800 -0.071 0.000 1.141 142 D HN 0.564 nan 8.370 nan 0.000 0.485 143 A N 1.054 123.872 122.820 -0.004 0.000 2.425 143 A HA 0.377 4.698 4.320 0.002 0.000 0.242 143 A C -0.065 177.547 177.584 0.048 0.000 1.077 143 A CA 0.006 52.081 52.037 0.065 0.000 0.781 143 A CB 0.306 19.325 19.000 0.032 0.000 1.020 143 A HN 0.673 nan 8.150 nan 0.000 0.494 144 D N -1.035 119.407 120.400 0.071 0.000 3.009 144 D HA 0.509 5.150 4.640 0.002 0.000 0.318 144 D C 0.677 177.006 176.300 0.048 0.000 1.273 144 D CA 0.093 54.125 54.000 0.053 0.000 1.001 144 D CB 0.390 41.230 40.800 0.066 0.000 1.411 144 D HN 0.484 nan 8.370 nan 0.000 0.577 145 A N -1.005 121.840 122.820 0.042 0.000 2.019 145 A HA -0.156 4.165 4.320 0.002 0.000 0.219 145 A C 1.674 179.282 177.584 0.041 0.000 1.164 145 A CA 1.536 53.594 52.037 0.035 0.000 0.644 145 A CB -0.574 18.444 19.000 0.031 0.000 0.805 145 A HN 0.417 nan 8.150 nan 0.000 0.449 146 Q N -0.316 119.516 119.800 0.053 0.000 2.390 146 Q HA 0.122 4.463 4.340 0.002 0.000 0.216 146 Q C -0.231 175.807 176.000 0.064 0.000 0.916 146 Q CA 0.340 56.176 55.803 0.054 0.000 0.911 146 Q CB -0.025 28.746 28.738 0.055 0.000 1.035 146 Q HN 0.612 nan 8.270 nan 0.000 0.541 147 N N 1.227 119.979 118.700 0.086 0.000 2.408 147 N HA 0.104 4.845 4.740 0.002 0.000 0.280 147 N C 0.619 176.199 175.510 0.116 0.000 1.002 147 N CA 0.123 53.237 53.050 0.106 0.000 0.907 147 N CB 1.875 40.464 38.487 0.170 0.000 1.161 147 N HN 0.060 nan 8.380 nan 0.000 0.488 148 S N 0.742 116.522 115.700 0.133 0.000 2.428 148 S HA -0.017 4.454 4.470 0.002 0.000 0.230 148 S C 0.564 175.130 174.600 -0.057 0.000 1.014 148 S CA 0.662 58.904 58.200 0.070 0.000 0.957 148 S CB -0.062 63.225 63.200 0.144 0.000 0.784 148 S HN 0.577 nan 8.310 nan 0.000 0.499 149 H N 1.024 120.154 119.070 0.100 0.000 2.771 149 H HA 0.515 5.072 4.556 0.002 0.000 0.367 149 H C -0.369 175.049 175.328 0.149 0.000 1.172 149 H CA -0.497 55.603 56.048 0.088 0.000 1.186 149 H CB 1.935 31.721 29.762 0.039 0.000 1.790 149 H HN 0.361 nan 8.280 nan 0.000 0.556 150 S N 1.051 116.861 115.700 0.182 0.000 2.592 150 S HA 0.452 4.923 4.470 0.002 0.000 0.271 150 S C -0.681 173.955 174.600 0.061 0.000 1.326 150 S CA -0.488 57.732 58.200 0.033 0.000 1.024 150 S CB 0.419 63.604 63.200 -0.026 0.000 0.921 150 S HN 0.627 nan 8.310 nan 0.000 0.527 151 Y N -1.950 118.260 120.300 -0.150 0.000 2.677 151 Y HA 0.731 5.282 4.550 0.000 0.000 0.334 151 Y C -0.925 174.722 175.900 -0.422 0.000 1.196 151 Y CA -1.033 56.886 58.100 -0.301 0.000 1.059 151 Y CB 0.670 38.870 38.460 -0.433 0.000 1.315 151 Y HN 0.914 nan 8.280 nan 0.000 0.455 152 S N 0.816 116.260 115.700 -0.427 0.000 2.549 152 S HA 0.828 5.299 4.470 0.002 0.000 0.280 152 S C -1.767 172.471 174.600 -0.603 0.000 1.109 152 S CA -0.639 57.139 58.200 -0.703 0.000 0.905 152 S CB 1.605 64.135 63.200 -1.117 0.000 1.081 152 S HN 0.492 nan 8.310 nan 0.000 0.477 153 F N 1.118 120.814 119.950 -0.423 0.000 2.450 153 F HA 0.727 5.255 4.527 0.001 0.000 0.332 153 F C 0.582 176.181 175.800 -0.335 0.000 1.093 153 F CA -0.834 56.842 58.000 -0.539 0.000 1.003 153 F CB 1.666 40.133 39.000 -0.889 0.000 1.151 153 F HN 0.849 nan 8.300 nan 0.000 0.474 154 E N 2.774 123.020 120.200 0.076 0.000 2.308 154 E HA 0.597 4.947 4.350 0.002 0.000 0.275 154 E C -1.743 175.011 176.600 0.258 0.000 0.890 154 E CA -0.522 55.962 56.400 0.141 0.000 0.754 154 E CB 2.014 31.776 29.700 0.102 0.000 1.207 154 E HN 0.582 nan 8.360 nan 0.000 0.426 155 I N 4.761 125.505 120.570 0.290 0.000 2.410 155 I HA 0.293 4.463 4.170 0.002 0.000 0.286 155 I C -1.116 175.028 176.117 0.046 0.000 1.009 155 I CA -0.780 60.557 61.300 0.061 0.000 1.111 155 I CB 1.127 39.111 38.000 -0.028 0.000 1.262 155 I HN 0.335 nan 8.210 nan 0.000 0.443 156 L N 6.636 127.849 121.223 -0.018 0.000 2.325 156 L HA 0.490 4.831 4.340 0.002 0.000 0.278 156 L C -0.112 176.900 176.870 0.237 0.000 1.023 156 L CA -0.280 54.630 54.840 0.116 0.000 0.811 156 L CB 1.290 43.381 42.059 0.054 0.000 1.249 156 L HN 0.482 nan 8.230 nan 0.000 0.431 157 E N 1.966 122.352 120.200 0.310 0.000 2.187 157 E HA 0.373 4.724 4.350 0.002 0.000 0.268 157 E C -0.768 175.963 176.600 0.219 0.000 0.896 157 E CA -0.999 55.558 56.400 0.261 0.000 0.766 157 E CB 2.141 31.909 29.700 0.114 0.000 1.142 157 E HN 0.352 nan 8.360 nan 0.000 0.408 158 R N 3.124 123.609 120.500 -0.026 0.000 2.522 158 R HA 0.058 4.398 4.340 0.002 0.000 0.284 158 R C 0.041 176.167 176.300 -0.290 0.000 1.032 158 R CA 0.321 56.072 56.100 -0.582 0.000 1.049 158 R CB 0.471 30.293 30.300 -0.797 0.000 0.956 158 R HN 0.473 nan 8.270 nan 0.000 0.422 159 R N 0.000 120.317 120.500 -0.305 0.000 2.786 159 R HA 0.000 4.341 4.340 0.002 0.000 0.208 159 R CA 0.000 56.006 56.100 -0.156 0.000 0.921 159 R CB 0.000 30.237 30.300 -0.105 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535