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 2h7w_1_B DATA FIRST_RESID 2 DATA SEQUENCE SHKVTKAHNG ATLTVAVGEL VEIQLPSNPT TGFAWYFEGG TKESPNESMF DATA SEQUENCE TVENKYFPPD SKLLGAGGTE HFHVTVKAAG THAVNLTYMR PWTGPSHDSE DATA SEQUENCE RFIVYLKA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.549 174.600 -0.085 0.000 1.055 2 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 2 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 3 H N 3.329 122.346 119.070 -0.089 0.000 3.082 3 H HA 0.599 5.155 4.556 0.001 0.000 0.275 3 H C 0.054 175.309 175.328 -0.122 0.000 1.032 3 H CA 0.221 56.208 56.048 -0.101 0.000 1.477 3 H CB -0.161 29.542 29.762 -0.099 0.000 1.520 3 H HN 0.331 nan 8.280 nan 0.000 0.521 4 K N 3.420 123.742 120.400 -0.130 0.000 2.276 4 K HA 0.440 4.761 4.320 0.001 0.000 0.285 4 K C -0.892 175.585 176.600 -0.205 0.000 1.062 4 K CA -0.469 55.733 56.287 -0.142 0.000 0.918 4 K CB 1.948 34.380 32.500 -0.113 0.000 1.055 4 K HN 0.444 nan 8.250 nan 0.000 0.477 5 V N 2.791 122.594 119.914 -0.185 0.000 2.540 5 V HA 0.371 4.491 4.120 0.001 0.000 0.302 5 V C 0.361 176.442 176.094 -0.021 0.000 1.035 5 V CA -0.542 61.655 62.300 -0.172 0.000 0.873 5 V CB 1.958 33.719 31.823 -0.103 0.000 0.992 5 V HN 1.009 nan 8.190 nan 0.000 0.428 6 T N 1.434 116.159 114.554 0.285 0.000 2.762 6 T HA 0.446 4.796 4.350 0.001 0.000 0.272 6 T C 0.829 175.502 174.700 -0.045 0.000 0.982 6 T CA -0.581 61.503 62.100 -0.028 0.000 1.013 6 T CB 1.489 70.343 68.868 -0.023 0.000 1.309 6 T HN 0.306 nan 8.240 nan 0.000 0.572 7 K N 0.441 120.729 120.400 -0.187 0.000 2.211 7 K HA 0.108 4.428 4.320 0.001 0.000 0.204 7 K C 2.288 178.936 176.600 0.080 0.000 1.047 7 K CA 1.694 57.954 56.287 -0.046 0.000 0.935 7 K CB -1.156 31.294 32.500 -0.084 0.000 0.728 7 K HN 0.693 nan 8.250 nan 0.000 0.452 8 A N 0.134 122.900 122.820 -0.091 0.000 2.024 8 A HA -0.178 4.143 4.320 0.001 0.000 0.220 8 A C 1.228 178.654 177.584 -0.262 0.000 1.164 8 A CA 1.618 53.516 52.037 -0.233 0.000 0.643 8 A CB -0.703 18.049 19.000 -0.414 0.000 0.806 8 A HN 0.477 nan 8.150 nan 0.000 0.451 9 H N -0.807 118.333 119.070 0.115 0.000 2.524 9 H HA 0.071 4.628 4.556 0.000 0.000 0.280 9 H C 0.132 175.458 175.328 -0.003 0.000 1.018 9 H CA -0.249 55.847 56.048 0.080 0.000 1.165 9 H CB -0.348 29.470 29.762 0.092 0.000 1.411 9 H HN 0.370 nan 8.280 nan 0.000 0.569 10 N N 1.263 120.012 118.700 0.081 0.000 2.301 10 N HA -0.088 4.652 4.740 0.001 0.000 0.267 10 N C 1.385 176.771 175.510 -0.208 0.000 1.304 10 N CA 1.474 54.359 53.050 -0.274 0.000 0.851 10 N CB 0.159 38.615 38.487 -0.051 0.000 1.070 10 N HN 0.648 nan 8.380 nan 0.000 0.483 11 G N 1.342 109.956 108.800 -0.311 0.000 2.195 11 G HA2 -0.203 3.758 3.960 0.001 0.000 0.246 11 G HA3 -0.203 3.758 3.960 0.001 0.000 0.246 11 G C 0.278 175.212 174.900 0.055 0.000 0.984 11 G CA 0.389 45.442 45.100 -0.079 0.000 0.633 11 G HN 0.979 nan 8.290 nan 0.000 0.525 12 A N 0.096 122.918 122.820 0.004 0.000 2.445 12 A HA 0.638 4.959 4.320 0.001 0.000 0.242 12 A C 0.609 178.276 177.584 0.139 0.000 1.075 12 A CA 1.307 53.389 52.037 0.076 0.000 0.777 12 A CB 0.391 19.447 19.000 0.094 0.000 1.013 12 A HN 0.767 nan 8.150 nan 0.000 0.493 13 T N 2.377 117.003 114.554 0.120 0.000 2.771 13 T HA 0.512 4.862 4.350 0.001 0.000 0.281 13 T C -0.634 174.096 174.700 0.050 0.000 0.982 13 T CA -0.031 62.139 62.100 0.118 0.000 0.978 13 T CB 0.442 69.341 68.868 0.052 0.000 0.930 13 T HN 0.371 nan 8.240 nan 0.000 0.447 14 L N 3.327 124.573 121.223 0.038 0.000 2.296 14 L HA 0.401 4.742 4.340 0.001 0.000 0.286 14 L C 0.615 177.492 176.870 0.012 0.000 1.023 14 L CA -0.291 54.550 54.840 0.002 0.000 0.812 14 L CB 1.675 43.715 42.059 -0.031 0.000 1.223 14 L HN 0.596 nan 8.230 nan 0.000 0.421 15 T N 3.701 118.257 114.554 0.003 0.000 2.761 15 T HA 0.539 4.889 4.350 0.001 0.000 0.296 15 T C -0.095 174.607 174.700 0.004 0.000 0.934 15 T CA -0.360 61.745 62.100 0.008 0.000 1.091 15 T CB 0.538 69.408 68.868 0.003 0.000 0.896 15 T HN 0.429 nan 8.240 nan 0.000 0.515 16 V N 0.376 120.299 119.914 0.016 0.000 3.102 16 V HA 0.994 5.115 4.120 0.001 0.000 0.312 16 V C -0.180 175.927 176.094 0.022 0.000 1.135 16 V CA -1.719 60.588 62.300 0.010 0.000 1.022 16 V CB 1.546 33.372 31.823 0.006 0.000 1.056 16 V HN 0.923 nan 8.190 nan 0.000 0.436 17 A N 1.664 124.492 122.820 0.014 0.000 2.340 17 A HA 0.699 5.019 4.320 0.001 0.000 0.268 17 A C 0.307 177.907 177.584 0.027 0.000 1.100 17 A CA 0.071 52.120 52.037 0.019 0.000 0.803 17 A CB 1.131 20.137 19.000 0.010 0.000 1.043 17 A HN 2.242 nan 8.150 nan 0.000 0.488 18 V N 2.801 122.737 119.914 0.037 0.000 2.694 18 V HA 0.442 4.562 4.120 0.001 0.000 0.306 18 V C 1.240 177.348 176.094 0.023 0.000 1.054 18 V CA 1.526 63.849 62.300 0.038 0.000 1.161 18 V CB 0.198 32.051 31.823 0.050 0.000 0.916 18 V HN 2.542 nan 8.190 nan 0.000 0.490 19 G N 3.369 112.181 108.800 0.020 0.000 2.199 19 G HA2 -0.273 3.687 3.960 0.001 0.000 0.254 19 G HA3 -0.273 3.687 3.960 0.001 0.000 0.254 19 G C 0.278 175.182 174.900 0.007 0.000 0.982 19 G CA 0.475 45.584 45.100 0.015 0.000 0.632 19 G HN 1.305 nan 8.290 nan 0.000 0.529 20 E N 0.413 120.614 120.200 0.003 0.000 2.289 20 E HA 0.500 4.850 4.350 0.001 0.000 0.278 20 E C 0.221 176.808 176.600 -0.020 0.000 1.032 20 E CA -0.901 55.492 56.400 -0.011 0.000 0.854 20 E CB 0.577 30.269 29.700 -0.012 0.000 1.046 20 E HN 0.373 nan 8.360 nan 0.000 0.409 21 L N 5.396 126.593 121.223 -0.044 0.000 2.367 21 L HA 0.246 4.586 4.340 0.001 0.000 0.275 21 L C -1.246 175.572 176.870 -0.086 0.000 1.129 21 L CA -0.137 54.659 54.840 -0.074 0.000 0.839 21 L CB 1.213 43.185 42.059 -0.146 0.000 1.133 21 L HN 0.333 nan 8.230 nan 0.000 0.453 22 V N 5.154 125.029 119.914 -0.064 0.000 2.495 22 V HA 0.404 4.525 4.120 0.001 0.000 0.298 22 V C -0.259 175.817 176.094 -0.029 0.000 1.031 22 V CA -0.707 61.555 62.300 -0.063 0.000 0.871 22 V CB 1.589 33.380 31.823 -0.054 0.000 0.988 22 V HN 0.815 nan 8.190 nan 0.000 0.432 23 E N 4.660 124.835 120.200 -0.042 0.000 2.113 23 E HA 0.515 4.866 4.350 0.001 0.000 0.273 23 E C -1.203 175.374 176.600 -0.037 0.000 0.924 23 E CA -0.521 55.914 56.400 0.058 0.000 0.764 23 E CB 1.082 30.811 29.700 0.048 0.000 1.104 23 E HN 0.633 nan 8.360 nan 0.000 0.406 24 I N 4.349 124.918 120.570 -0.002 0.000 2.336 24 I HA 0.169 4.339 4.170 0.001 0.000 0.292 24 I C -0.125 175.854 176.117 -0.230 0.000 0.991 24 I CA -0.468 60.747 61.300 -0.142 0.000 1.227 24 I CB 1.472 39.379 38.000 -0.156 0.000 1.366 24 I HN 0.424 nan 8.210 nan 0.000 0.466 25 Q N 7.371 126.950 119.800 -0.369 0.000 2.333 25 Q HA 0.674 5.015 4.340 0.001 0.000 0.268 25 Q C -1.300 174.459 176.000 -0.401 0.000 1.007 25 Q CA -0.577 54.973 55.803 -0.421 0.000 0.810 25 Q CB 2.656 31.088 28.738 -0.509 0.000 1.264 25 Q HN 0.549 nan 8.270 nan 0.000 0.452 26 L N 3.511 124.526 121.223 -0.347 0.000 2.386 26 L HA 0.558 4.898 4.340 0.001 0.000 0.271 26 L C -2.457 174.362 176.870 -0.085 0.000 0.993 26 L CA -2.566 51.992 54.840 -0.469 0.000 0.819 26 L CB 2.167 43.496 42.059 -1.216 0.000 1.294 26 L HN 0.341 nan 8.230 nan 0.000 0.414 27 P HA 0.096 nan 4.420 nan 0.000 0.268 27 P C -0.844 176.603 177.300 0.246 0.000 1.204 27 P CA 0.007 63.163 63.100 0.095 0.000 0.768 27 P CB 1.081 32.789 31.700 0.014 0.000 0.842 28 S N 2.505 118.394 115.700 0.314 0.000 2.562 28 S HA 0.436 4.906 4.470 0.001 0.000 0.274 28 S C -1.561 173.291 174.600 0.420 0.000 1.160 28 S CA -0.619 57.854 58.200 0.455 0.000 0.933 28 S CB 0.390 63.983 63.200 0.655 0.000 1.100 28 S HN 0.348 nan 8.310 nan 0.000 0.468 29 N N 4.645 123.571 118.700 0.377 0.000 2.623 29 N HA 0.421 5.161 4.740 0.001 0.000 0.256 29 N C -1.972 173.626 175.510 0.146 0.000 1.045 29 N CA -2.107 51.090 53.050 0.245 0.000 0.863 29 N CB 1.848 40.457 38.487 0.202 0.000 1.182 29 N HN 0.340 nan 8.380 nan 0.000 0.523 30 P HA -0.077 nan 4.420 nan 0.000 0.225 30 P C 0.991 178.305 177.300 0.023 0.000 1.148 30 P CA 1.028 64.078 63.100 -0.083 0.000 0.779 30 P CB -0.024 31.478 31.700 -0.330 0.000 0.780 31 T N -3.283 111.306 114.554 0.058 0.000 3.072 31 T HA -0.068 4.282 4.350 0.001 0.000 0.266 31 T C 1.550 176.316 174.700 0.111 0.000 1.127 31 T CA 1.596 63.741 62.100 0.076 0.000 1.107 31 T CB -1.416 67.496 68.868 0.074 0.000 0.910 31 T HN 0.245 nan 8.240 nan 0.000 0.513 32 T N -2.891 111.754 114.554 0.152 0.000 3.065 32 T HA 0.455 4.806 4.350 0.001 0.000 0.252 32 T C 2.045 176.924 174.700 0.299 0.000 1.099 32 T CA 0.656 62.898 62.100 0.236 0.000 1.063 32 T CB -0.407 68.622 68.868 0.269 0.000 0.948 32 T HN 0.825 nan 8.240 nan 0.000 0.506 33 G N 0.878 109.801 108.800 0.204 0.000 2.205 33 G HA2 -0.226 3.735 3.960 0.001 0.000 0.261 33 G HA3 -0.226 3.735 3.960 0.001 0.000 0.261 33 G C -0.077 174.758 174.900 -0.109 0.000 0.980 33 G CA 0.050 45.270 45.100 0.200 0.000 0.632 33 G HN 0.546 nan 8.290 nan 0.000 0.533 34 F N 1.508 121.278 119.950 -0.299 0.000 2.410 34 F HA 0.682 5.209 4.527 -0.000 0.000 0.334 34 F C 0.801 176.260 175.800 -0.568 0.000 1.134 34 F CA 0.430 58.028 58.000 -0.671 0.000 1.227 34 F CB 1.551 39.764 39.000 -1.312 0.000 1.194 34 F HN 0.526 nan 8.300 nan 0.000 0.571 35 A N 1.493 124.075 122.820 -0.397 0.000 2.581 35 A HA 0.627 4.948 4.320 0.001 0.000 0.290 35 A C -2.201 175.175 177.584 -0.347 0.000 1.119 35 A CA -0.906 50.988 52.037 -0.238 0.000 0.670 35 A CB 0.338 19.200 19.000 -0.229 0.000 1.280 35 A HN 0.688 nan 8.150 nan 0.000 0.425 36 W N 0.067 121.313 121.300 -0.089 0.000 2.316 36 W HA 0.643 5.304 4.660 0.001 0.000 0.311 36 W C -0.805 175.458 176.519 -0.427 0.000 1.217 36 W CA 0.773 58.090 57.345 -0.046 0.000 1.199 36 W CB 0.815 30.356 29.460 0.136 0.000 1.202 36 W HN 0.570 nan 8.180 nan 0.000 0.528 37 Y N 1.161 121.603 120.300 0.236 0.000 2.588 37 Y HA 0.416 4.967 4.550 0.001 0.000 0.343 37 Y C -0.428 175.468 175.900 -0.006 0.000 1.065 37 Y CA -1.866 56.317 58.100 0.137 0.000 1.038 37 Y CB 1.003 39.531 38.460 0.114 0.000 1.297 37 Y HN 0.104 nan 8.280 nan 0.000 0.467 38 F N 1.174 121.314 119.950 0.318 0.000 2.538 38 F HA 0.329 4.856 4.527 -0.000 0.000 0.371 38 F C 1.028 176.940 175.800 0.186 0.000 1.087 38 F CA 0.035 58.159 58.000 0.208 0.000 1.250 38 F CB 0.503 39.618 39.000 0.192 0.000 1.110 38 F HN 0.652 nan 8.300 nan 0.000 0.570 39 E N 3.123 123.502 120.200 0.299 0.000 2.059 39 E HA 0.465 4.815 4.350 0.001 0.000 0.262 39 E C 0.252 176.965 176.600 0.189 0.000 1.230 39 E CA 0.242 56.762 56.400 0.201 0.000 0.951 39 E CB -0.116 29.678 29.700 0.157 0.000 1.038 39 E HN 0.891 nan 8.360 nan 0.000 0.425 40 G N -0.474 108.416 108.800 0.151 0.000 2.690 40 G HA2 0.660 4.621 3.960 0.001 0.000 0.293 40 G HA3 0.660 4.621 3.960 0.001 0.000 0.293 40 G C 0.069 175.033 174.900 0.107 0.000 1.399 40 G CA -0.033 45.146 45.100 0.132 0.000 0.890 40 G HN 1.084 nan 8.290 nan 0.000 0.485 41 G N -0.303 108.551 108.800 0.091 0.000 4.876 41 G HA2 0.550 4.510 3.960 0.001 0.000 0.219 41 G HA3 0.550 4.510 3.960 0.001 0.000 0.219 41 G C 0.005 174.931 174.900 0.045 0.000 0.877 41 G CA 0.655 45.788 45.100 0.054 0.000 0.718 41 G HN 1.114 nan 8.290 nan 0.000 0.518 42 T N -2.824 111.889 114.554 0.264 0.000 2.773 42 T HA 0.499 4.849 4.350 0.001 0.000 0.278 42 T C 0.691 175.777 174.700 0.644 0.000 1.011 42 T CA -0.645 61.689 62.100 0.390 0.000 1.014 42 T CB 2.080 71.091 68.868 0.239 0.000 1.293 42 T HN -0.125 nan 8.240 nan 0.000 0.554 43 K N 0.096 120.848 120.400 0.586 0.000 2.400 43 K HA 0.182 4.502 4.320 0.001 0.000 0.194 43 K C 0.290 177.287 176.600 0.662 0.000 1.033 43 K CA 0.275 56.942 56.287 0.633 0.000 1.021 43 K CB 0.133 32.874 32.500 0.401 0.000 0.808 43 K HN 0.638 nan 8.250 nan 0.000 0.505 44 E N 1.403 121.850 120.200 0.410 0.000 2.366 44 E HA 0.033 4.383 4.350 0.001 0.000 0.266 44 E C -0.268 176.305 176.600 -0.044 0.000 1.051 44 E CA -0.166 56.356 56.400 0.203 0.000 0.884 44 E CB 0.902 30.666 29.700 0.107 0.000 1.006 44 E HN -0.106 nan 8.360 nan 0.000 0.417 45 S N 2.682 118.277 115.700 -0.175 0.000 2.558 45 S HA -0.021 4.449 4.470 0.001 0.000 0.293 45 S C -1.571 172.707 174.600 -0.537 0.000 1.292 45 S CA -1.132 56.747 58.200 -0.535 0.000 1.063 45 S CB 0.376 63.326 63.200 -0.417 0.000 0.831 45 S HN 0.298 nan 8.310 nan 0.000 0.499 46 P HA -0.010 nan 4.420 nan 0.000 0.219 46 P C -0.064 177.038 177.300 -0.330 0.000 1.146 46 P CA 1.045 63.917 63.100 -0.380 0.000 0.808 46 P CB 0.041 31.566 31.700 -0.292 0.000 0.779 47 N N -1.270 117.137 118.700 -0.488 0.000 2.905 47 N HA 0.013 4.753 4.740 0.001 0.000 0.255 47 N C 0.205 175.466 175.510 -0.415 0.000 1.199 47 N CA -0.149 52.689 53.050 -0.352 0.000 0.911 47 N CB 0.594 38.926 38.487 -0.258 0.000 1.550 47 N HN -0.226 nan 8.380 nan 0.000 0.599 48 E N 0.435 120.479 120.200 -0.261 0.000 2.204 48 E HA -0.118 4.232 4.350 0.001 0.000 0.195 48 E C 1.180 177.695 176.600 -0.143 0.000 0.990 48 E CA 1.424 57.708 56.400 -0.193 0.000 0.821 48 E CB 0.286 29.924 29.700 -0.104 0.000 0.750 48 E HN 0.714 nan 8.360 nan 0.000 0.477 49 S N -0.011 115.618 115.700 -0.119 0.000 2.453 49 S HA -0.070 4.400 4.470 0.001 0.000 0.231 49 S C 1.866 176.430 174.600 -0.059 0.000 1.005 49 S CA 0.582 58.742 58.200 -0.065 0.000 0.949 49 S CB 0.043 63.221 63.200 -0.037 0.000 0.774 49 S HN 0.090 nan 8.310 nan 0.000 0.510 50 M N 1.079 120.601 119.600 -0.129 0.000 2.257 50 M HA 0.381 4.862 4.480 0.001 0.000 0.260 50 M C 0.349 176.513 176.300 -0.228 0.000 1.102 50 M CA 0.852 56.083 55.300 -0.114 0.000 1.169 50 M CB -0.951 31.615 32.600 -0.056 0.000 1.323 50 M HN 0.573 nan 8.290 nan 0.000 0.447 51 F N -1.250 118.569 119.950 -0.219 0.000 2.650 51 F HA 0.584 5.111 4.527 0.000 0.000 0.310 51 F C -0.347 175.398 175.800 -0.091 0.000 1.112 51 F CA -1.629 56.259 58.000 -0.187 0.000 0.986 51 F CB 0.549 39.417 39.000 -0.219 0.000 1.285 51 F HN -0.020 nan 8.300 nan 0.000 0.440 52 T N 0.077 114.732 114.554 0.168 0.000 2.918 52 T HA 0.823 5.173 4.350 0.001 0.000 0.283 52 T C -0.870 174.002 174.700 0.285 0.000 1.001 52 T CA -0.743 61.435 62.100 0.130 0.000 1.041 52 T CB 1.796 70.718 68.868 0.091 0.000 1.028 52 T HN 0.760 nan 8.240 nan 0.000 0.511 53 V N 1.545 121.610 119.914 0.252 0.000 2.733 53 V HA 0.569 4.690 4.120 0.001 0.000 0.306 53 V C -1.001 175.259 176.094 0.276 0.000 1.084 53 V CA -0.912 61.606 62.300 0.365 0.000 0.905 53 V CB 1.849 33.994 31.823 0.537 0.000 1.010 53 V HN 0.996 nan 8.190 nan 0.000 0.424 54 E N 2.892 123.249 120.200 0.262 0.000 2.299 54 E HA 0.710 5.060 4.350 0.001 0.000 0.265 54 E C -0.762 175.872 176.600 0.057 0.000 0.911 54 E CA -0.794 55.696 56.400 0.149 0.000 0.789 54 E CB 2.167 31.940 29.700 0.123 0.000 1.246 54 E HN 0.933 nan 8.360 nan 0.000 0.427 55 N N -0.142 118.505 118.700 -0.089 0.000 2.416 55 N HA 0.585 5.325 4.740 0.001 0.000 0.276 55 N C -1.539 173.806 175.510 -0.276 0.000 1.261 55 N CA -1.040 51.809 53.050 -0.336 0.000 0.790 55 N CB 2.126 40.205 38.487 -0.681 0.000 1.554 55 N HN 0.316 nan 8.380 nan 0.000 0.481 56 K N 0.688 120.908 120.400 -0.300 0.000 2.542 56 K HA 0.259 4.579 4.320 0.001 0.000 0.259 56 K C -2.050 174.423 176.600 -0.212 0.000 0.932 56 K CA -0.777 55.341 56.287 -0.281 0.000 0.820 56 K CB 1.695 33.958 32.500 -0.394 0.000 1.345 56 K HN 0.665 nan 8.250 nan 0.000 0.432 57 Y N 3.518 123.619 120.300 -0.333 0.000 2.323 57 Y HA 0.486 5.036 4.550 0.001 0.000 0.331 57 Y C -1.509 174.157 175.900 -0.390 0.000 1.092 57 Y CA -0.480 57.499 58.100 -0.201 0.000 1.150 57 Y CB 0.753 39.146 38.460 -0.112 0.000 1.200 57 Y HN 0.448 nan 8.280 nan 0.000 0.472 58 F N 7.999 127.343 119.950 -1.010 0.000 2.403 58 F HA 0.417 4.944 4.527 0.000 0.000 0.355 58 F C -2.052 173.111 175.800 -1.063 0.000 1.119 58 F CA -2.369 55.142 58.000 -0.816 0.000 1.007 58 F CB 1.141 39.788 39.000 -0.589 0.000 1.194 58 F HN 0.433 nan 8.300 nan 0.000 0.443 59 P HA 0.102 nan 4.420 nan 0.000 0.272 59 P C -2.604 174.645 177.300 -0.085 0.000 1.240 59 P CA -1.348 61.618 63.100 -0.224 0.000 0.791 59 P CB -0.135 31.595 31.700 0.050 0.000 0.978 60 P HA 0.018 nan 4.420 nan 0.000 0.268 60 P C 0.561 177.869 177.300 0.013 0.000 1.205 60 P CA 0.221 63.333 63.100 0.019 0.000 0.771 60 P CB 0.558 32.289 31.700 0.053 0.000 0.858 61 D N 1.397 121.799 120.400 0.004 0.000 2.190 61 D HA -0.146 4.494 4.640 0.001 0.000 0.200 61 D C 1.786 178.093 176.300 0.011 0.000 0.992 61 D CA 1.935 55.937 54.000 0.004 0.000 0.854 61 D CB -0.073 40.725 40.800 -0.004 0.000 0.936 61 D HN 0.480 nan 8.370 nan 0.000 0.462 62 S N 0.016 115.725 115.700 0.015 0.000 2.447 62 S HA -0.084 4.386 4.470 0.001 0.000 0.233 62 S C 1.571 176.185 174.600 0.022 0.000 1.006 62 S CA 1.834 60.045 58.200 0.017 0.000 0.957 62 S CB -0.279 62.932 63.200 0.020 0.000 0.773 62 S HN 0.370 nan 8.310 nan 0.000 0.507 63 K N -0.008 120.409 120.400 0.029 0.000 3.048 63 K HA -0.169 4.152 4.320 0.001 0.000 0.274 63 K C 0.102 176.724 176.600 0.037 0.000 1.098 63 K CA 1.589 57.896 56.287 0.034 0.000 0.807 63 K CB -2.782 29.734 32.500 0.026 0.000 1.217 63 K HN 0.697 nan 8.250 nan 0.000 0.477 64 L N 0.157 121.403 121.223 0.038 0.000 2.349 64 L HA 0.442 4.782 4.340 0.001 0.000 0.275 64 L C 1.286 178.184 176.870 0.046 0.000 1.115 64 L CA -0.975 53.887 54.840 0.036 0.000 0.820 64 L CB 1.204 43.282 42.059 0.032 0.000 1.135 64 L HN 0.379 nan 8.230 nan 0.000 0.445 65 L N 3.289 124.536 121.223 0.041 0.000 2.525 65 L HA 0.058 4.398 4.340 0.001 0.000 0.278 65 L C 1.389 178.289 176.870 0.049 0.000 1.218 65 L CA 0.848 55.716 54.840 0.045 0.000 0.878 65 L CB 0.199 42.279 42.059 0.036 0.000 1.127 65 L HN 0.997 nan 8.230 nan 0.000 0.492 66 G N 2.045 110.881 108.800 0.059 0.000 2.212 66 G HA2 -0.289 3.671 3.960 0.001 0.000 0.266 66 G HA3 -0.289 3.671 3.960 0.001 0.000 0.266 66 G C 0.391 175.334 174.900 0.072 0.000 0.978 66 G CA 0.117 45.255 45.100 0.062 0.000 0.632 66 G HN 0.974 nan 8.290 nan 0.000 0.537 67 A N 0.462 123.327 122.820 0.076 0.000 2.354 67 A HA 0.722 5.042 4.320 0.001 0.000 0.269 67 A C 1.101 178.756 177.584 0.118 0.000 1.109 67 A CA 0.781 52.865 52.037 0.079 0.000 0.800 67 A CB 0.575 19.613 19.000 0.063 0.000 1.045 67 A HN 1.740 nan 8.150 nan 0.000 0.489 68 G N 0.505 109.374 108.800 0.115 0.000 2.483 68 G HA2 0.482 4.443 3.960 0.001 0.000 0.248 68 G HA3 0.482 4.443 3.960 0.001 0.000 0.248 68 G C 0.433 175.444 174.900 0.184 0.000 1.248 68 G CA 0.277 45.476 45.100 0.165 0.000 0.838 68 G HN 1.127 nan 8.290 nan 0.000 0.566 69 G N -0.801 108.183 108.800 0.305 0.000 3.039 69 G HA2 0.665 4.626 3.960 0.001 0.000 0.159 69 G HA3 0.665 4.626 3.960 0.001 0.000 0.159 69 G C -0.759 174.245 174.900 0.173 0.000 1.284 69 G CA -0.348 44.848 45.100 0.160 0.000 0.996 69 G HN 0.763 nan 8.290 nan 0.000 0.592 70 T N 0.781 115.354 114.554 0.033 0.000 2.991 70 T HA 0.439 4.790 4.350 0.001 0.000 0.303 70 T C -1.052 173.802 174.700 0.257 0.000 1.015 70 T CA -0.462 61.736 62.100 0.163 0.000 1.007 70 T CB 2.184 71.131 68.868 0.131 0.000 1.034 70 T HN 0.415 nan 8.240 nan 0.000 0.446 71 E N 2.006 122.419 120.200 0.355 0.000 2.227 71 E HA 0.235 4.585 4.350 0.001 0.000 0.282 71 E C -0.410 176.350 176.600 0.268 0.000 1.015 71 E CA -0.542 56.037 56.400 0.297 0.000 0.823 71 E CB 0.947 30.829 29.700 0.303 0.000 1.081 71 E HN 0.582 nan 8.360 nan 0.000 0.396 72 H N 2.772 121.806 119.070 -0.060 0.000 2.481 72 H HA 0.260 4.816 4.556 0.001 0.000 0.333 72 H C -0.909 174.253 175.328 -0.276 0.000 1.066 72 H CA -0.674 55.328 56.048 -0.076 0.000 1.209 72 H CB 0.834 30.595 29.762 -0.001 0.000 1.445 72 H HN 0.338 nan 8.280 nan 0.000 0.488 73 F N 1.890 121.859 119.950 0.032 0.000 2.426 73 F HA 0.206 4.733 4.527 0.001 0.000 0.348 73 F C 0.495 176.408 175.800 0.188 0.000 1.124 73 F CA -0.520 57.521 58.000 0.069 0.000 1.008 73 F CB 0.967 39.975 39.000 0.013 0.000 1.139 73 F HN 0.499 nan 8.300 nan 0.000 0.452 74 H N 3.027 122.231 119.070 0.224 0.000 2.640 74 H HA 0.502 5.058 4.556 0.001 0.000 0.297 74 H C -0.853 174.588 175.328 0.189 0.000 1.073 74 H CA -0.744 55.400 56.048 0.161 0.000 1.305 74 H CB 1.272 31.109 29.762 0.124 0.000 1.404 74 H HN 0.280 nan 8.280 nan 0.000 0.459 75 V N 4.344 124.402 119.914 0.240 0.000 2.409 75 V HA 0.184 4.304 4.120 0.001 0.000 0.291 75 V C 0.093 176.239 176.094 0.088 0.000 1.020 75 V CA -0.551 61.853 62.300 0.174 0.000 0.848 75 V CB 1.807 33.647 31.823 0.030 0.000 0.990 75 V HN 0.785 nan 8.190 nan 0.000 0.430 76 T N 4.280 118.909 114.554 0.126 0.000 2.864 76 T HA 0.391 4.741 4.350 0.001 0.000 0.310 76 T C -0.157 174.593 174.700 0.085 0.000 1.040 76 T CA -0.336 61.808 62.100 0.073 0.000 0.977 76 T CB 1.331 70.241 68.868 0.070 0.000 0.976 76 T HN 0.324 nan 8.240 nan 0.000 0.459 77 V N 4.636 124.565 119.914 0.026 0.000 2.655 77 V HA 0.172 4.292 4.120 0.001 0.000 0.300 77 V C 1.146 177.236 176.094 -0.007 0.000 1.044 77 V CA 0.152 62.435 62.300 -0.028 0.000 1.095 77 V CB 0.875 32.677 31.823 -0.035 0.000 0.952 77 V HN 0.758 nan 8.190 nan 0.000 0.485 78 K N 2.505 122.885 120.400 -0.032 0.000 2.412 78 K HA 0.437 4.757 4.320 0.001 0.000 0.202 78 K C 0.197 176.817 176.600 0.033 0.000 1.102 78 K CA 0.380 56.670 56.287 0.005 0.000 1.027 78 K CB 1.536 34.034 32.500 -0.004 0.000 0.931 78 K HN 0.718 nan 8.250 nan 0.000 0.557 79 A N 0.810 123.672 122.820 0.070 0.000 2.414 79 A HA 0.744 5.065 4.320 0.001 0.000 0.306 79 A C -0.696 177.054 177.584 0.276 0.000 1.054 79 A CA -0.613 51.519 52.037 0.158 0.000 0.724 79 A CB 1.312 20.424 19.000 0.187 0.000 1.267 79 A HN 0.103 nan 8.150 nan 0.000 0.418 80 A N 0.627 123.549 122.820 0.170 0.000 2.483 80 A HA 0.655 4.975 4.320 0.001 0.000 0.238 80 A C 0.993 178.648 177.584 0.119 0.000 1.070 80 A CA 1.015 53.136 52.037 0.140 0.000 0.770 80 A CB -0.218 18.825 19.000 0.071 0.000 1.008 80 A HN 2.868 nan 8.150 nan 0.000 0.497 81 G N -0.430 108.397 108.800 0.045 0.000 2.347 81 G HA2 0.362 4.322 3.960 0.001 0.000 0.341 81 G HA3 0.362 4.322 3.960 0.001 0.000 0.341 81 G C -0.603 174.190 174.900 -0.178 0.000 1.287 81 G CA -0.266 44.765 45.100 -0.114 0.000 0.984 81 G HN 1.161 nan 8.290 nan 0.000 0.526 82 T N 1.826 116.235 114.554 -0.241 0.000 2.772 82 T HA 0.615 4.966 4.350 0.001 0.000 0.288 82 T C -0.570 174.037 174.700 -0.156 0.000 0.994 82 T CA -0.370 61.663 62.100 -0.111 0.000 0.951 82 T CB 0.521 69.360 68.868 -0.049 0.000 0.933 82 T HN 0.503 nan 8.240 nan 0.000 0.447 83 H N 1.765 120.924 119.070 0.149 0.000 2.504 83 H HA 0.521 5.077 4.556 0.001 0.000 0.322 83 H C -0.040 175.362 175.328 0.124 0.000 1.055 83 H CA -0.660 55.499 56.048 0.184 0.000 1.231 83 H CB 1.387 31.280 29.762 0.218 0.000 1.417 83 H HN 0.709 nan 8.280 nan 0.000 0.472 84 A N 3.934 126.910 122.820 0.259 0.000 2.354 84 A HA 0.321 4.641 4.320 0.001 0.000 0.281 84 A C 0.196 177.807 177.584 0.045 0.000 1.174 84 A CA -0.516 51.549 52.037 0.046 0.000 0.828 84 A CB 0.119 19.181 19.000 0.104 0.000 1.099 84 A HN 0.465 nan 8.150 nan 0.000 0.516 85 V N 5.372 125.196 119.914 -0.151 0.000 2.294 85 V HA 0.218 4.338 4.120 0.001 0.000 0.272 85 V C -0.174 175.895 176.094 -0.041 0.000 1.027 85 V CA -0.658 61.619 62.300 -0.039 0.000 0.823 85 V CB 0.505 32.210 31.823 -0.197 0.000 1.030 85 V HN 0.844 nan 8.190 nan 0.000 0.457 86 N N 5.819 124.603 118.700 0.140 0.000 2.479 86 N HA 0.586 5.327 4.740 0.001 0.000 0.261 86 N C -1.020 174.528 175.510 0.062 0.000 0.979 86 N CA -0.269 52.817 53.050 0.061 0.000 0.930 86 N CB 2.362 40.921 38.487 0.120 0.000 1.172 86 N HN 0.496 nan 8.380 nan 0.000 0.499 87 L N 1.186 122.419 121.223 0.017 0.000 2.342 87 L HA 0.592 4.933 4.340 0.001 0.000 0.271 87 L C 0.133 177.223 176.870 0.366 0.000 1.008 87 L CA -0.548 54.313 54.840 0.035 0.000 0.818 87 L CB 2.176 44.124 42.059 -0.186 0.000 1.296 87 L HN 0.255 nan 8.230 nan 0.000 0.427 88 T N -0.090 114.681 114.554 0.362 0.000 2.893 88 T HA 0.285 4.635 4.350 0.001 0.000 0.293 88 T C -1.277 173.449 174.700 0.043 0.000 1.027 88 T CA -0.448 61.800 62.100 0.246 0.000 0.988 88 T CB 1.352 70.302 68.868 0.137 0.000 1.043 88 T HN 0.321 nan 8.240 nan 0.000 0.461 89 Y N 5.552 125.509 120.300 -0.572 0.000 2.477 89 Y HA 0.584 5.134 4.550 0.000 0.000 0.349 89 Y C -0.008 175.802 175.900 -0.149 0.000 0.977 89 Y CA -0.735 56.852 58.100 -0.855 0.000 1.214 89 Y CB 0.140 37.768 38.460 -1.387 0.000 1.124 89 Y HN 0.624 nan 8.280 nan 0.000 0.521 90 M N 3.827 123.263 119.600 -0.273 0.000 2.644 90 M HA 0.566 5.046 4.480 0.001 0.000 0.273 90 M C -1.636 174.178 176.300 -0.809 0.000 1.253 90 M CA -1.164 53.902 55.300 -0.390 0.000 0.852 90 M CB 2.156 34.591 32.600 -0.274 0.000 1.708 90 M HN 0.347 nan 8.290 nan 0.000 0.471 91 R N 1.746 121.405 120.500 -1.402 0.000 2.248 91 R HA 0.285 4.625 4.340 0.001 0.000 0.328 91 R C -1.716 173.718 176.300 -1.442 0.000 1.067 91 R CA -1.449 53.646 56.100 -1.675 0.000 0.924 91 R CB 0.636 29.784 30.300 -1.919 0.000 1.013 91 R HN 0.444 nan 8.270 nan 0.000 0.454 92 P HA -0.158 nan 4.420 nan 0.000 0.222 92 P C 0.413 177.393 177.300 -0.533 0.000 1.147 92 P CA 1.163 63.760 63.100 -0.839 0.000 0.790 92 P CB 0.026 31.278 31.700 -0.746 0.000 0.780 93 W N -0.880 120.276 121.300 -0.239 0.000 3.047 93 W HA 0.250 4.910 4.660 0.000 0.000 0.250 93 W C 1.084 177.509 176.519 -0.158 0.000 1.314 93 W CA 0.653 57.895 57.345 -0.172 0.000 1.540 93 W CB -1.701 27.674 29.460 -0.141 0.000 1.127 93 W HN -0.254 nan 8.180 nan 0.000 0.679 94 T N -0.215 114.043 114.554 -0.492 0.000 3.042 94 T HA 0.418 4.768 4.350 0.001 0.000 0.245 94 T C 1.254 175.811 174.700 -0.239 0.000 1.029 94 T CA 1.105 63.031 62.100 -0.291 0.000 1.120 94 T CB -0.459 68.166 68.868 -0.406 0.000 0.917 94 T HN 0.438 nan 8.240 nan 0.000 0.467 95 G N 2.587 111.188 108.800 -0.332 0.000 2.725 95 G HA2 -0.103 3.857 3.960 0.001 0.000 0.220 95 G HA3 -0.103 3.857 3.960 0.001 0.000 0.220 95 G C -2.903 171.896 174.900 -0.167 0.000 1.357 95 G CA -0.689 44.278 45.100 -0.222 0.000 0.866 95 G HN 0.342 nan 8.290 nan 0.000 0.548 96 P HA 0.568 nan 4.420 nan 0.000 0.279 96 P C -0.059 177.234 177.300 -0.011 0.000 1.252 96 P CA 0.429 63.505 63.100 -0.039 0.000 0.811 96 P CB 1.716 33.414 31.700 -0.004 0.000 1.035 97 S N -0.769 114.941 115.700 0.017 0.000 2.819 97 S HA 0.222 4.692 4.470 0.001 0.000 0.299 97 S C 0.993 175.639 174.600 0.076 0.000 1.192 97 S CA -0.328 57.903 58.200 0.053 0.000 0.847 97 S CB 0.665 63.898 63.200 0.057 0.000 1.224 97 S HN 0.547 nan 8.310 nan 0.000 0.537 98 H N 1.211 120.295 119.070 0.024 0.000 2.387 98 H HA -0.052 4.506 4.556 0.004 0.000 0.299 98 H C 1.064 176.413 175.328 0.034 0.000 1.099 98 H CA 2.662 58.727 56.048 0.028 0.000 1.315 98 H CB -0.198 29.578 29.762 0.024 0.000 1.380 98 H HN 0.694 nan 8.280 nan 0.000 0.513 99 D N -0.765 119.669 120.400 0.057 0.000 2.328 99 D HA 0.032 4.673 4.640 0.001 0.000 0.221 99 D C 0.163 176.471 176.300 0.013 0.000 1.072 99 D CA -0.032 53.982 54.000 0.023 0.000 0.850 99 D CB -0.289 40.564 40.800 0.089 0.000 0.922 99 D HN 0.091 nan 8.370 nan 0.000 0.516 100 S N 0.796 116.505 115.700 0.014 0.000 2.549 100 S HA 0.019 4.489 4.470 0.001 0.000 0.279 100 S C 0.256 174.872 174.600 0.026 0.000 1.321 100 S CA -0.517 57.707 58.200 0.040 0.000 1.054 100 S CB 1.340 64.561 63.200 0.035 0.000 0.899 100 S HN 0.267 nan 8.310 nan 0.000 0.497 101 E N 2.377 122.602 120.200 0.041 0.000 2.344 101 E HA 0.112 4.462 4.350 0.001 0.000 0.270 101 E C -0.240 176.442 176.600 0.137 0.000 1.021 101 E CA -0.013 56.424 56.400 0.063 0.000 0.887 101 E CB 0.466 30.176 29.700 0.016 0.000 0.997 101 E HN 0.426 nan 8.360 nan 0.000 0.429 102 R N 3.209 123.839 120.500 0.217 0.000 2.803 102 R HA 0.514 4.854 4.340 0.001 0.000 0.276 102 R C -1.214 175.324 176.300 0.396 0.000 0.978 102 R CA -0.794 55.485 56.100 0.298 0.000 0.939 102 R CB 1.552 31.933 30.300 0.135 0.000 1.179 102 R HN 0.461 nan 8.270 nan 0.000 0.472 103 F N 2.511 122.576 119.950 0.192 0.000 2.561 103 F HA 0.603 5.130 4.527 0.001 0.000 0.313 103 F C -1.459 174.270 175.800 -0.119 0.000 1.126 103 F CA -0.832 57.147 58.000 -0.036 0.000 0.918 103 F CB 1.318 40.137 39.000 -0.302 0.000 1.199 103 F HN 0.419 nan 8.300 nan 0.000 0.444 104 I N 7.141 127.132 120.570 -0.964 0.000 2.619 104 I HA 0.695 4.865 4.170 0.001 0.000 0.292 104 I C -2.021 173.414 176.117 -1.137 0.000 1.100 104 I CA -0.839 59.965 61.300 -0.827 0.000 1.043 104 I CB 1.896 39.566 38.000 -0.551 0.000 1.239 104 I HN 0.537 nan 8.210 nan 0.000 0.420 105 V N 7.596 127.015 119.914 -0.825 0.000 2.735 105 V HA 0.535 4.656 4.120 0.001 0.000 0.310 105 V C -1.537 174.249 176.094 -0.513 0.000 1.061 105 V CA -0.340 61.627 62.300 -0.556 0.000 0.913 105 V CB 2.195 33.874 31.823 -0.241 0.000 1.005 105 V HN 0.614 nan 8.190 nan 0.000 0.428 106 Y N 5.824 126.057 120.300 -0.112 0.000 2.328 106 Y HA 0.591 5.141 4.550 -0.000 0.000 0.337 106 Y C 0.131 176.004 175.900 -0.044 0.000 1.008 106 Y CA -0.605 57.458 58.100 -0.062 0.000 1.129 106 Y CB 1.465 39.895 38.460 -0.051 0.000 1.185 106 Y HN 0.384 nan 8.280 nan 0.000 0.476 107 L N 4.558 125.849 121.223 0.114 0.000 2.277 107 L HA 0.497 4.837 4.340 0.001 0.000 0.284 107 L C 0.128 177.090 176.870 0.152 0.000 1.028 107 L CA -0.773 54.119 54.840 0.086 0.000 0.835 107 L CB 0.635 42.700 42.059 0.010 0.000 1.215 107 L HN 0.663 nan 8.230 nan 0.000 0.425 108 K N 2.898 123.357 120.400 0.099 0.000 2.250 108 K HA 0.774 5.094 4.320 0.001 0.000 0.280 108 K C -0.024 176.621 176.600 0.075 0.000 1.098 108 K CA 0.016 56.347 56.287 0.073 0.000 0.916 108 K CB 0.998 33.517 32.500 0.033 0.000 1.209 108 K HN 0.712 nan 8.250 nan 0.000 0.461 109 A N 0.000 122.888 122.820 0.114 0.000 2.254 109 A HA 0.000 4.320 4.320 0.001 0.000 0.244 109 A CA 0.000 52.097 52.037 0.100 0.000 0.836 109 A CB 0.000 19.089 19.000 0.148 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486