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 2bjy_1_I DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIGWYMRG HNFFTLGEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYKQG IELTDKEGDD VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.119 176.094 0.042 0.000 1.182 7 V CA 0.000 62.329 62.300 0.049 0.000 1.235 7 V CB 0.000 31.851 31.823 0.046 0.000 1.184 8 D N -0.901 119.535 120.400 0.059 0.000 2.566 8 D HA 0.300 4.940 4.640 0.001 0.000 0.254 8 D C 0.634 176.983 176.300 0.082 0.000 1.090 8 D CA 0.462 54.490 54.000 0.047 0.000 1.034 8 D CB 1.595 42.411 40.800 0.028 0.000 1.434 8 D HN 0.007 nan 8.370 nan 0.000 0.509 9 T N 0.236 114.824 114.554 0.057 0.000 2.699 9 T HA -0.165 4.186 4.350 0.001 0.000 0.268 9 T C 1.615 176.385 174.700 0.117 0.000 1.036 9 T CA 1.650 63.801 62.100 0.084 0.000 1.147 9 T CB -0.162 68.724 68.868 0.031 0.000 0.862 9 T HN 0.411 nan 8.240 nan 0.000 0.446 10 K N 0.807 121.244 120.400 0.061 0.000 2.032 10 K HA -0.108 4.213 4.320 0.001 0.000 0.209 10 K C 2.494 179.111 176.600 0.029 0.000 1.048 10 K CA 1.149 57.452 56.287 0.027 0.000 0.927 10 K CB -0.136 32.362 32.500 -0.002 0.000 0.712 10 K HN 0.331 nan 8.250 nan 0.000 0.441 11 E N 0.511 120.750 120.200 0.065 0.000 2.085 11 E HA -0.198 4.153 4.350 0.001 0.000 0.194 11 E C 1.925 178.609 176.600 0.140 0.000 0.994 11 E CA 1.071 57.525 56.400 0.091 0.000 0.801 11 E CB -0.311 29.456 29.700 0.113 0.000 0.743 11 E HN 0.256 nan 8.360 nan 0.000 0.453 12 F N 1.346 121.323 119.950 0.045 0.000 2.075 12 F HA -0.212 4.315 4.527 0.001 0.000 0.297 12 F C 2.114 177.963 175.800 0.081 0.000 1.113 12 F CA 0.985 59.019 58.000 0.056 0.000 1.218 12 F CB -0.185 38.818 39.000 0.006 0.000 0.984 12 F HN -0.048 nan 8.300 nan 0.000 0.472 13 L N 0.835 122.091 121.223 0.055 0.000 2.046 13 L HA -0.230 4.110 4.340 0.001 0.000 0.208 13 L C 2.220 179.032 176.870 -0.097 0.000 1.077 13 L CA 1.544 56.358 54.840 -0.044 0.000 0.747 13 L CB -1.788 40.304 42.059 0.055 0.000 0.896 13 L HN 0.214 nan 8.230 nan 0.000 0.432 14 N N -1.330 117.322 118.700 -0.080 0.000 2.166 14 N HA -0.230 4.511 4.740 0.001 0.000 0.186 14 N C 2.023 177.606 175.510 0.122 0.000 1.019 14 N CA 1.009 53.971 53.050 -0.148 0.000 0.856 14 N CB -0.187 38.014 38.487 -0.477 0.000 0.993 14 N HN 0.442 nan 8.380 nan 0.000 0.426 15 H N 0.195 119.287 119.070 0.037 0.000 2.387 15 H HA -0.024 4.533 4.556 0.001 0.000 0.299 15 H C 1.141 176.420 175.328 -0.081 0.000 1.090 15 H CA 1.212 57.291 56.048 0.052 0.000 1.332 15 H CB 0.477 30.194 29.762 -0.075 0.000 1.386 15 H HN 0.241 nan 8.280 nan 0.000 0.516 16 Q N 0.282 119.976 119.800 -0.178 0.000 2.172 16 Q HA -0.055 4.285 4.340 0.001 0.000 0.200 16 Q C 2.745 178.677 176.000 -0.113 0.000 0.964 16 Q CA 0.638 56.342 55.803 -0.165 0.000 0.855 16 Q CB -0.456 28.124 28.738 -0.262 0.000 0.918 16 Q HN 0.341 nan 8.270 nan 0.000 0.444 17 V N 1.440 121.299 119.914 -0.091 0.000 2.287 17 V HA -0.290 3.831 4.120 0.001 0.000 0.248 17 V C 2.389 178.309 176.094 -0.291 0.000 1.053 17 V CA 1.891 64.116 62.300 -0.126 0.000 1.027 17 V CB -1.215 30.600 31.823 -0.013 0.000 0.646 17 V HN 0.327 nan 8.190 nan 0.000 0.447 18 A N 0.469 123.213 122.820 -0.128 0.000 1.851 18 A HA -0.264 4.056 4.320 0.001 0.000 0.216 18 A C 2.106 179.533 177.584 -0.262 0.000 1.195 18 A CA 2.223 54.146 52.037 -0.189 0.000 0.622 18 A CB -0.848 18.084 19.000 -0.113 0.000 0.831 18 A HN 0.572 nan 8.150 nan 0.000 0.444 19 N N -0.019 118.541 118.700 -0.234 0.000 2.036 19 N HA -0.157 4.584 4.740 0.001 0.000 0.195 19 N C 1.502 176.967 175.510 -0.076 0.000 1.037 19 N CA 1.536 54.499 53.050 -0.146 0.000 0.855 19 N CB -0.597 37.834 38.487 -0.093 0.000 1.033 19 N HN 0.282 nan 8.380 nan 0.000 0.423 20 L N 1.835 123.017 121.223 -0.069 0.000 2.079 20 L HA -0.074 4.266 4.340 0.001 0.000 0.210 20 L C 1.929 178.739 176.870 -0.101 0.000 1.081 20 L CA 1.307 56.150 54.840 0.005 0.000 0.752 20 L CB -1.365 40.687 42.059 -0.010 0.000 0.896 20 L HN 0.270 nan 8.230 nan 0.000 0.433 21 N N -0.507 118.019 118.700 -0.290 0.000 2.166 21 N HA -0.127 4.613 4.740 0.001 0.000 0.186 21 N C 1.864 177.297 175.510 -0.128 0.000 1.019 21 N CA 1.286 54.134 53.050 -0.338 0.000 0.856 21 N CB 0.183 38.133 38.487 -0.895 0.000 0.993 21 N HN 0.179 nan 8.380 nan 0.000 0.426 22 V N 0.971 120.836 119.914 -0.082 0.000 2.379 22 V HA -0.178 3.943 4.120 0.001 0.000 0.245 22 V C 2.044 178.158 176.094 0.033 0.000 1.044 22 V CA 1.130 63.432 62.300 0.003 0.000 1.036 22 V CB -0.645 31.180 31.823 0.004 0.000 0.664 22 V HN 0.167 nan 8.190 nan 0.000 0.453 23 F N 1.281 121.132 119.950 -0.165 0.000 2.171 23 F HA -0.176 4.352 4.527 0.002 0.000 0.300 23 F C 2.472 178.136 175.800 -0.227 0.000 1.090 23 F CA 2.139 60.008 58.000 -0.218 0.000 1.293 23 F CB -0.824 38.011 39.000 -0.276 0.000 1.013 23 F HN 0.081 nan 8.300 nan 0.000 0.486 24 T N -0.222 114.159 114.554 -0.289 0.000 2.746 24 T HA -0.138 4.212 4.350 0.001 0.000 0.267 24 T C 2.207 176.790 174.700 -0.195 0.000 1.039 24 T CA 1.673 63.561 62.100 -0.353 0.000 1.142 24 T CB -0.462 68.211 68.868 -0.325 0.000 0.866 24 T HN 0.100 nan 8.240 nan 0.000 0.444 25 V N 1.160 121.012 119.914 -0.103 0.000 2.453 25 V HA -0.065 4.056 4.120 0.001 0.000 0.247 25 V C 2.475 178.474 176.094 -0.159 0.000 1.048 25 V CA 1.446 63.706 62.300 -0.067 0.000 1.049 25 V CB -0.428 31.419 31.823 0.041 0.000 0.672 25 V HN 0.421 nan 8.190 nan 0.000 0.457 26 K N 0.076 120.388 120.400 -0.147 0.000 2.057 26 K HA -0.163 4.157 4.320 0.001 0.000 0.207 26 K C 2.084 178.523 176.600 -0.269 0.000 1.049 26 K CA 1.672 57.876 56.287 -0.138 0.000 0.931 26 K CB -0.228 32.245 32.500 -0.044 0.000 0.714 26 K HN 0.414 nan 8.250 nan 0.000 0.440 27 I N 0.016 120.319 120.570 -0.445 0.000 2.226 27 I HA -0.301 3.870 4.170 0.001 0.000 0.245 27 I C 2.106 177.936 176.117 -0.478 0.000 1.100 27 I CA 1.512 62.502 61.300 -0.517 0.000 1.374 27 I CB -0.339 37.262 38.000 -0.664 0.000 1.057 27 I HN 0.324 nan 8.210 nan 0.000 0.413 28 H N -0.282 118.414 119.070 -0.622 0.000 2.353 28 H HA -0.222 4.334 4.556 0.001 0.000 0.300 28 H C 2.345 176.924 175.328 -1.247 0.000 1.090 28 H CA 1.307 56.652 56.048 -1.172 0.000 1.327 28 H CB 0.101 28.968 29.762 -1.491 0.000 1.383 28 H HN 0.374 nan 8.280 nan 0.000 0.508 29 Q N 0.954 120.448 119.800 -0.510 0.000 2.061 29 Q HA -0.176 4.164 4.340 0.001 0.000 0.204 29 Q C 2.191 178.172 176.000 -0.031 0.000 0.984 29 Q CA 1.768 57.516 55.803 -0.092 0.000 0.846 29 Q CB -0.035 28.746 28.738 0.071 0.000 0.902 29 Q HN 0.508 nan 8.270 nan 0.000 0.421 30 I N 0.315 120.804 120.570 -0.135 0.000 2.179 30 I HA -0.217 3.953 4.170 0.001 0.000 0.242 30 I C 2.384 178.421 176.117 -0.133 0.000 1.088 30 I CA 1.261 62.498 61.300 -0.105 0.000 1.357 30 I CB -0.615 37.282 38.000 -0.171 0.000 1.051 30 I HN 0.377 nan 8.210 nan 0.000 0.409 31 G N 0.132 108.781 108.800 -0.252 0.000 2.402 31 G HA2 -0.207 3.753 3.960 0.001 0.000 0.216 31 G HA3 -0.207 3.753 3.960 0.001 0.000 0.216 31 G C 1.270 176.123 174.900 -0.078 0.000 1.162 31 G CA 0.288 45.248 45.100 -0.235 0.000 0.777 31 G HN 0.283 nan 8.290 nan 0.000 0.539 32 W N 0.042 121.227 121.300 -0.192 0.000 2.381 32 W HA 0.129 4.789 4.660 0.000 0.000 0.301 32 W C 1.971 178.238 176.519 -0.421 0.000 1.205 32 W CA 0.303 57.441 57.345 -0.345 0.000 1.285 32 W CB -1.086 28.043 29.460 -0.551 0.000 1.133 32 W HN 0.323 nan 8.180 nan 0.000 0.521 33 Y N -0.972 119.316 120.300 -0.019 0.000 2.482 33 Y HA 0.101 4.652 4.550 0.002 0.000 0.270 33 Y C 1.296 177.132 175.900 -0.106 0.000 1.152 33 Y CA -0.473 57.459 58.100 -0.280 0.000 1.292 33 Y CB -0.418 37.458 38.460 -0.974 0.000 1.070 33 Y HN -0.352 nan 8.280 nan 0.000 0.528 34 M N 1.821 121.512 119.600 0.153 0.000 2.260 34 M HA 0.088 4.568 4.480 0.001 0.000 0.348 34 M C -0.522 175.957 176.300 0.299 0.000 1.342 34 M CA 0.578 56.001 55.300 0.204 0.000 1.040 34 M CB 0.110 32.785 32.600 0.125 0.000 1.810 34 M HN 0.050 nan 8.290 nan 0.000 0.453 35 R N 3.228 123.851 120.500 0.205 0.000 2.771 35 R HA 0.850 5.190 4.340 0.001 0.000 0.274 35 R C -0.382 175.987 176.300 0.115 0.000 0.987 35 R CA -0.512 55.651 56.100 0.106 0.000 0.908 35 R CB 1.895 32.223 30.300 0.045 0.000 1.213 35 R HN 1.034 nan 8.270 nan 0.000 0.468 36 G N -0.002 108.842 108.800 0.073 0.000 2.462 36 G HA2 -0.165 3.796 3.960 0.001 0.000 0.685 36 G HA3 -0.165 3.796 3.960 0.001 0.000 0.685 36 G C 0.085 175.101 174.900 0.193 0.000 1.295 36 G CA -0.584 44.546 45.100 0.049 0.000 0.941 36 G HN 0.866 nan 8.290 nan 0.000 0.554 37 H N -0.019 119.138 119.070 0.146 0.000 2.518 37 H HA -0.045 4.512 4.556 0.001 0.000 0.289 37 H C 2.199 177.664 175.328 0.227 0.000 1.051 37 H CA 1.471 57.623 56.048 0.174 0.000 1.280 37 H CB 0.166 30.007 29.762 0.131 0.000 1.380 37 H HN 0.424 nan 8.280 nan 0.000 0.566 38 N N 0.150 119.053 118.700 0.337 0.000 2.336 38 N HA -0.019 4.722 4.740 0.001 0.000 0.189 38 N C 0.956 176.586 175.510 0.201 0.000 1.113 38 N CA -0.221 53.019 53.050 0.316 0.000 0.858 38 N CB 0.078 38.825 38.487 0.434 0.000 0.970 38 N HN 0.197 nan 8.380 nan 0.000 0.471 39 F N 0.941 120.910 119.950 0.032 0.000 2.087 39 F HA -0.265 4.262 4.527 -0.000 0.000 0.299 39 F C 1.296 176.940 175.800 -0.259 0.000 1.100 39 F CA 1.730 59.620 58.000 -0.182 0.000 1.226 39 F CB -0.207 38.579 39.000 -0.357 0.000 0.983 39 F HN -0.013 nan 8.300 nan 0.000 0.479 40 F N -0.791 119.170 119.950 0.018 0.000 2.128 40 F HA -0.128 4.399 4.527 0.001 0.000 0.295 40 F C 2.824 178.562 175.800 -0.105 0.000 1.100 40 F CA 1.738 59.696 58.000 -0.071 0.000 1.260 40 F CB -1.379 37.668 39.000 0.078 0.000 1.009 40 F HN -0.083 nan 8.300 nan 0.000 0.476 41 T N 0.061 114.702 114.554 0.145 0.000 2.708 41 T HA -0.150 4.201 4.350 0.001 0.000 0.266 41 T C 1.930 176.604 174.700 -0.042 0.000 1.037 41 T CA 1.277 63.419 62.100 0.071 0.000 1.146 41 T CB -0.359 68.585 68.868 0.127 0.000 0.865 41 T HN -0.038 nan 8.240 nan 0.000 0.435 42 L N 0.908 122.068 121.223 -0.105 0.000 2.217 42 L HA 0.250 4.590 4.340 0.001 0.000 0.211 42 L C 2.707 179.443 176.870 -0.223 0.000 1.107 42 L CA 1.499 56.228 54.840 -0.185 0.000 0.783 42 L CB -1.270 40.662 42.059 -0.212 0.000 0.919 42 L HN 0.393 nan 8.230 nan 0.000 0.442 43 G N -1.066 107.533 108.800 -0.334 0.000 2.421 43 G HA2 -0.244 3.716 3.960 0.001 0.000 0.216 43 G HA3 -0.244 3.716 3.960 0.001 0.000 0.216 43 G C 1.530 176.305 174.900 -0.208 0.000 1.171 43 G CA 0.610 45.466 45.100 -0.407 0.000 0.775 43 G HN 0.420 nan 8.290 nan 0.000 0.543 44 E N -0.095 120.030 120.200 -0.125 0.000 2.106 44 E HA -0.052 4.299 4.350 0.001 0.000 0.192 44 E C 2.434 179.011 176.600 -0.038 0.000 0.984 44 E CA 0.883 57.254 56.400 -0.048 0.000 0.806 44 E CB 0.007 29.705 29.700 -0.003 0.000 0.750 44 E HN 0.213 nan 8.360 nan 0.000 0.458 45 K N 0.010 120.381 120.400 -0.048 0.000 2.155 45 K HA -0.037 4.284 4.320 0.001 0.000 0.203 45 K C 1.820 178.411 176.600 -0.015 0.000 1.052 45 K CA 0.896 57.182 56.287 -0.002 0.000 0.948 45 K CB 0.147 32.657 32.500 0.017 0.000 0.728 45 K HN 0.022 nan 8.250 nan 0.000 0.448 46 M N 1.021 120.560 119.600 -0.101 0.000 2.175 46 M HA -0.103 4.377 4.480 0.001 0.000 0.264 46 M C 1.057 177.286 176.300 -0.118 0.000 1.063 46 M CA 1.468 56.668 55.300 -0.166 0.000 1.119 46 M CB -0.774 31.683 32.600 -0.238 0.000 1.377 46 M HN 0.078 nan 8.290 nan 0.000 0.415 47 D N 0.830 121.187 120.400 -0.071 0.000 2.117 47 D HA -0.156 4.485 4.640 0.001 0.000 0.197 47 D C 1.554 177.876 176.300 0.035 0.000 0.987 47 D CA 1.207 55.201 54.000 -0.010 0.000 0.829 47 D CB -0.244 40.555 40.800 -0.001 0.000 0.961 47 D HN 0.299 nan 8.370 nan 0.000 0.460 48 D N 0.180 120.595 120.400 0.024 0.000 2.097 48 D HA -0.109 4.531 4.640 0.001 0.000 0.195 48 D C 2.171 178.502 176.300 0.051 0.000 0.989 48 D CA 0.288 54.317 54.000 0.049 0.000 0.827 48 D CB -0.296 40.544 40.800 0.067 0.000 0.966 48 D HN 0.077 nan 8.370 nan 0.000 0.456 49 L N 0.090 121.321 121.223 0.014 0.000 2.042 49 L HA -0.176 4.165 4.340 0.001 0.000 0.210 49 L C 2.229 179.080 176.870 -0.032 0.000 1.076 49 L CA 1.351 56.185 54.840 -0.010 0.000 0.749 49 L CB -1.073 40.862 42.059 -0.206 0.000 0.893 49 L HN 0.133 nan 8.230 nan 0.000 0.432 50 Y N -0.396 119.766 120.300 -0.230 0.000 2.128 50 Y HA -0.301 4.249 4.550 0.001 0.000 0.284 50 Y C 2.656 178.462 175.900 -0.155 0.000 1.154 50 Y CA 2.051 59.971 58.100 -0.299 0.000 1.149 50 Y CB -0.063 38.148 38.460 -0.416 0.000 0.976 50 Y HN 0.174 nan 8.280 nan 0.000 0.505 51 S N -0.100 115.580 115.700 -0.033 0.000 2.356 51 S HA -0.226 4.245 4.470 0.001 0.000 0.223 51 S C 1.897 176.423 174.600 -0.124 0.000 1.032 51 S CA 1.454 59.616 58.200 -0.064 0.000 1.005 51 S CB -0.408 62.805 63.200 0.022 0.000 0.867 51 S HN 0.561 nan 8.310 nan 0.000 0.449 52 E N 0.096 120.249 120.200 -0.077 0.000 2.051 52 E HA -0.121 4.229 4.350 0.001 0.000 0.192 52 E C 1.564 177.969 176.600 -0.325 0.000 0.991 52 E CA 1.085 57.395 56.400 -0.149 0.000 0.799 52 E CB -0.117 29.537 29.700 -0.078 0.000 0.748 52 E HN 0.511 nan 8.360 nan 0.000 0.449 53 F N -0.020 119.787 119.950 -0.238 0.000 2.325 53 F HA 0.063 4.590 4.527 0.000 0.000 0.299 53 F C 2.272 177.873 175.800 -0.331 0.000 1.090 53 F CA 0.964 58.812 58.000 -0.253 0.000 1.392 53 F CB -0.501 38.390 39.000 -0.181 0.000 1.053 53 F HN 0.114 nan 8.300 nan 0.000 0.521 54 G N -0.435 108.175 108.800 -0.317 0.000 2.418 54 G HA2 -0.296 3.664 3.960 0.001 0.000 0.217 54 G HA3 -0.296 3.664 3.960 0.001 0.000 0.217 54 G C 1.539 176.296 174.900 -0.237 0.000 1.158 54 G CA 1.024 45.897 45.100 -0.380 0.000 0.771 54 G HN 0.275 nan 8.290 nan 0.000 0.545 55 E N 0.619 120.693 120.200 -0.211 0.000 2.106 55 E HA -0.070 4.281 4.350 0.001 0.000 0.192 55 E C 2.534 179.021 176.600 -0.188 0.000 0.984 55 E CA 1.127 57.438 56.400 -0.149 0.000 0.806 55 E CB -0.383 29.253 29.700 -0.106 0.000 0.750 55 E HN 0.543 nan 8.360 nan 0.000 0.458 56 Q N -0.553 119.028 119.800 -0.365 0.000 2.084 56 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 56 Q C 2.160 177.935 176.000 -0.374 0.000 0.978 56 Q CA 1.565 56.964 55.803 -0.673 0.000 0.844 56 Q CB -0.262 27.885 28.738 -0.985 0.000 0.898 56 Q HN 0.391 nan 8.270 nan 0.000 0.426 57 M N 0.926 120.385 119.600 -0.234 0.000 2.086 57 M HA -0.189 4.291 4.480 0.001 0.000 0.261 57 M C 1.491 177.735 176.300 -0.094 0.000 1.067 57 M CA 1.690 56.900 55.300 -0.150 0.000 1.116 57 M CB -0.469 32.032 32.600 -0.164 0.000 1.348 57 M HN 0.074 nan 8.290 nan 0.000 0.407 58 D N 0.316 120.665 120.400 -0.086 0.000 2.104 58 D HA -0.189 4.451 4.640 0.001 0.000 0.194 58 D C 1.782 178.085 176.300 0.006 0.000 0.994 58 D CA 1.655 55.634 54.000 -0.035 0.000 0.830 58 D CB -0.126 40.651 40.800 -0.038 0.000 0.959 58 D HN 0.515 nan 8.370 nan 0.000 0.452 59 E N -0.540 119.679 120.200 0.032 0.000 2.110 59 E HA -0.121 4.229 4.350 0.001 0.000 0.193 59 E C 2.300 178.987 176.600 0.145 0.000 0.988 59 E CA 0.678 57.155 56.400 0.127 0.000 0.804 59 E CB 0.156 30.028 29.700 0.286 0.000 0.745 59 E HN 0.130 nan 8.360 nan 0.000 0.458 60 V N 1.177 121.168 119.914 0.128 0.000 2.295 60 V HA -0.290 3.831 4.120 0.001 0.000 0.246 60 V C 2.297 178.418 176.094 0.045 0.000 1.049 60 V CA 1.917 64.284 62.300 0.111 0.000 1.024 60 V CB -0.684 31.171 31.823 0.053 0.000 0.648 60 V HN 0.339 nan 8.190 nan 0.000 0.447 61 A N -0.620 122.210 122.820 0.017 0.000 1.902 61 A HA -0.253 4.067 4.320 0.001 0.000 0.217 61 A C 2.178 179.772 177.584 0.016 0.000 1.181 61 A CA 1.951 53.994 52.037 0.009 0.000 0.623 61 A CB -0.495 18.511 19.000 0.011 0.000 0.818 61 A HN 0.625 nan 8.150 nan 0.000 0.443 62 E N -1.103 119.113 120.200 0.026 0.000 2.106 62 E HA -0.207 4.143 4.350 0.001 0.000 0.192 62 E C 2.319 178.932 176.600 0.023 0.000 0.984 62 E CA 1.151 57.566 56.400 0.025 0.000 0.806 62 E CB -0.104 29.614 29.700 0.030 0.000 0.750 62 E HN 0.435 nan 8.360 nan 0.000 0.458 63 R N 1.212 121.732 120.500 0.034 0.000 2.066 63 R HA -0.132 4.209 4.340 0.001 0.000 0.232 63 R C 2.197 178.506 176.300 0.015 0.000 1.131 63 R CA 0.908 57.024 56.100 0.026 0.000 0.955 63 R CB -0.826 29.497 30.300 0.038 0.000 0.851 63 R HN 0.162 nan 8.270 nan 0.000 0.432 64 L N 0.037 121.268 121.223 0.013 0.000 2.013 64 L HA -0.130 4.211 4.340 0.001 0.000 0.212 64 L C 1.862 178.726 176.870 -0.010 0.000 1.073 64 L CA 1.738 56.576 54.840 -0.004 0.000 0.753 64 L CB -0.915 41.129 42.059 -0.026 0.000 0.890 64 L HN 0.289 nan 8.230 nan 0.000 0.432 65 L N -0.078 121.141 121.223 -0.006 0.000 2.046 65 L HA -0.075 4.266 4.340 0.001 0.000 0.208 65 L C 2.605 179.474 176.870 -0.002 0.000 1.077 65 L CA 2.035 56.872 54.840 -0.004 0.000 0.747 65 L CB -1.510 40.550 42.059 0.003 0.000 0.896 65 L HN 0.385 nan 8.230 nan 0.000 0.432 66 A N -0.374 122.447 122.820 0.002 0.000 2.070 66 A HA -0.118 4.202 4.320 0.001 0.000 0.220 66 A C 1.900 179.483 177.584 -0.002 0.000 1.159 66 A CA 1.569 53.606 52.037 0.001 0.000 0.656 66 A CB -0.860 18.141 19.000 0.002 0.000 0.800 66 A HN 0.604 nan 8.150 nan 0.000 0.453 67 I N -5.224 115.344 120.570 -0.003 0.000 3.891 67 I HA 0.542 4.713 4.170 0.001 0.000 0.331 67 I C 1.033 177.146 176.117 -0.006 0.000 1.406 67 I CA 0.450 61.748 61.300 -0.004 0.000 1.139 67 I CB -0.052 37.947 38.000 -0.002 0.000 1.056 67 I HN 0.252 nan 8.210 nan 0.000 0.399 68 G N 0.855 109.651 108.800 -0.007 0.000 2.141 68 G HA2 -0.203 3.757 3.960 0.001 0.000 0.242 68 G HA3 -0.203 3.757 3.960 0.001 0.000 0.242 68 G C 0.525 175.416 174.900 -0.016 0.000 0.982 68 G CA -0.191 44.903 45.100 -0.009 0.000 0.662 68 G HN 0.863 nan 8.290 nan 0.000 0.527 69 G N -0.673 108.113 108.800 -0.022 0.000 2.580 69 G HA2 0.569 4.530 3.960 0.001 0.000 0.278 69 G HA3 0.569 4.530 3.960 0.001 0.000 0.278 69 G C -0.031 174.839 174.900 -0.050 0.000 1.212 69 G CA 0.479 45.554 45.100 -0.041 0.000 0.939 69 G HN 0.884 nan 8.290 nan 0.000 0.513 70 S N 2.082 117.731 115.700 -0.083 0.000 2.718 70 S HA 0.435 4.906 4.470 0.001 0.000 0.294 70 S C -2.528 171.981 174.600 -0.151 0.000 1.157 70 S CA -0.721 57.430 58.200 -0.082 0.000 1.121 70 S CB 1.948 65.112 63.200 -0.060 0.000 1.015 70 S HN 0.544 nan 8.310 nan 0.000 0.479 71 P HA 0.202 nan 4.420 nan 0.000 0.271 71 P C -0.532 176.760 177.300 -0.014 0.000 1.216 71 P CA -0.374 62.663 63.100 -0.105 0.000 0.776 71 P CB 0.274 31.978 31.700 0.005 0.000 0.881 72 F N 1.258 121.300 119.950 0.153 0.000 2.607 72 F HA 0.024 4.551 4.527 0.001 0.000 0.374 72 F C 1.636 177.619 175.800 0.304 0.000 1.104 72 F CA 0.587 58.700 58.000 0.189 0.000 1.296 72 F CB 0.151 39.335 39.000 0.307 0.000 1.085 72 F HN 0.350 nan 8.300 nan 0.000 0.584 73 S N -0.655 115.183 115.700 0.230 0.000 3.082 73 S HA 0.224 4.694 4.470 0.001 0.000 0.253 73 S C -0.318 174.186 174.600 -0.161 0.000 0.961 73 S CA -0.191 58.084 58.200 0.125 0.000 1.129 73 S CB -0.118 63.143 63.200 0.101 0.000 1.083 73 S HN 0.676 nan 8.310 nan 0.000 0.605 74 T N -1.051 113.143 114.554 -0.600 0.000 2.900 74 T HA 0.658 5.008 4.350 0.001 0.000 0.303 74 T C 0.577 174.610 174.700 -1.111 0.000 1.142 74 T CA -0.826 60.910 62.100 -0.606 0.000 1.007 74 T CB 1.163 69.849 68.868 -0.304 0.000 1.156 74 T HN -0.080 nan 8.240 nan 0.000 0.490 75 L N 1.331 122.193 121.223 -0.602 0.000 2.042 75 L HA 0.019 4.360 4.340 0.001 0.000 0.210 75 L C 2.802 179.510 176.870 -0.270 0.000 1.076 75 L CA 1.902 56.539 54.840 -0.338 0.000 0.749 75 L CB -0.638 41.379 42.059 -0.070 0.000 0.893 75 L HN 0.890 nan 8.230 nan 0.000 0.432 76 K N 0.005 120.260 120.400 -0.242 0.000 2.009 76 K HA -0.243 4.077 4.320 0.001 0.000 0.210 76 K C 2.011 178.471 176.600 -0.232 0.000 1.049 76 K CA 1.906 58.087 56.287 -0.177 0.000 0.929 76 K CB -0.133 32.288 32.500 -0.132 0.000 0.714 76 K HN 0.351 nan 8.250 nan 0.000 0.440 77 E N -0.349 119.648 120.200 -0.340 0.000 2.077 77 E HA -0.170 4.181 4.350 0.001 0.000 0.193 77 E C 1.927 178.253 176.600 -0.458 0.000 0.989 77 E CA 1.617 57.762 56.400 -0.425 0.000 0.800 77 E CB -0.192 29.321 29.700 -0.312 0.000 0.746 77 E HN 0.397 nan 8.360 nan 0.000 0.452 78 F N 0.690 120.483 119.950 -0.263 0.000 2.102 78 F HA -0.193 4.334 4.527 0.001 0.000 0.298 78 F C 2.351 178.015 175.800 -0.228 0.000 1.105 78 F CA 0.285 58.147 58.000 -0.230 0.000 1.239 78 F CB -0.295 38.650 39.000 -0.092 0.000 0.991 78 F HN -0.026 nan 8.300 nan 0.000 0.474 79 L N 0.192 121.421 121.223 0.009 0.000 2.079 79 L HA -0.229 4.111 4.340 0.001 0.000 0.210 79 L C 2.252 179.074 176.870 -0.081 0.000 1.081 79 L CA 1.476 56.298 54.840 -0.030 0.000 0.752 79 L CB -0.525 41.520 42.059 -0.023 0.000 0.896 79 L HN 0.189 nan 8.230 nan 0.000 0.433 80 E N -0.390 119.725 120.200 -0.141 0.000 2.208 80 E HA -0.152 4.198 4.350 0.001 0.000 0.193 80 E C 1.262 177.762 176.600 -0.167 0.000 0.988 80 E CA 1.086 57.398 56.400 -0.147 0.000 0.828 80 E CB 0.077 29.674 29.700 -0.172 0.000 0.763 80 E HN 0.544 nan 8.360 nan 0.000 0.478 81 N N -0.466 118.074 118.700 -0.267 0.000 2.257 81 N HA 0.133 4.874 4.740 0.001 0.000 0.200 81 N C -0.344 175.014 175.510 -0.252 0.000 1.163 81 N CA 0.114 53.020 53.050 -0.241 0.000 0.891 81 N CB 0.839 39.040 38.487 -0.476 0.000 1.067 81 N HN -0.018 nan 8.380 nan 0.000 0.497 82 A N 0.476 123.152 122.820 -0.240 0.000 2.462 82 A HA 0.322 4.642 4.320 0.001 0.000 0.243 82 A C 1.186 178.726 177.584 -0.073 0.000 1.076 82 A CA 0.023 51.903 52.037 -0.263 0.000 0.773 82 A CB 0.214 19.128 19.000 -0.143 0.000 1.010 82 A HN 0.318 nan 8.150 nan 0.000 0.493 83 S N 1.018 116.728 115.700 0.017 0.000 2.492 83 S HA 0.090 4.561 4.470 0.001 0.000 0.218 83 S C 0.432 175.056 174.600 0.040 0.000 1.016 83 S CA 0.289 58.567 58.200 0.129 0.000 0.916 83 S CB -0.364 62.998 63.200 0.271 0.000 0.791 83 S HN 0.469 nan 8.310 nan 0.000 0.513 84 V N 3.228 123.138 119.914 -0.007 0.000 2.485 84 V HA 0.209 4.329 4.120 0.001 0.000 0.287 84 V C 0.229 176.312 176.094 -0.019 0.000 1.022 84 V CA 0.074 62.351 62.300 -0.038 0.000 1.067 84 V CB 0.260 32.044 31.823 -0.065 0.000 0.967 84 V HN 0.379 nan 8.190 nan 0.000 0.479 85 E N 3.748 123.939 120.200 -0.015 0.000 2.319 85 E HA 0.479 4.830 4.350 0.001 0.000 0.268 85 E C -0.092 176.508 176.600 0.001 0.000 1.050 85 E CA -0.358 56.038 56.400 -0.006 0.000 0.878 85 E CB 0.957 30.652 29.700 -0.008 0.000 1.066 85 E HN 0.870 nan 8.360 nan 0.000 0.406 86 E N 0.270 120.475 120.200 0.008 0.000 2.317 86 E HA 0.792 5.143 4.350 0.001 0.000 0.270 86 E C -1.569 175.039 176.600 0.014 0.000 0.885 86 E CA -1.440 54.971 56.400 0.018 0.000 0.760 86 E CB 1.884 31.602 29.700 0.030 0.000 1.227 86 E HN 0.358 nan 8.360 nan 0.000 0.434 87 A N 2.913 125.743 122.820 0.017 0.000 2.398 87 A HA 0.613 4.934 4.320 0.001 0.000 0.301 87 A C -2.584 175.011 177.584 0.018 0.000 1.041 87 A CA -1.573 50.466 52.037 0.004 0.000 0.711 87 A CB 0.921 19.909 19.000 -0.020 0.000 1.240 87 A HN 0.580 nan 8.150 nan 0.000 0.420 88 P HA 0.025 nan 4.420 nan 0.000 0.269 88 P C -0.990 176.304 177.300 -0.010 0.000 1.209 88 P CA 0.287 63.407 63.100 0.034 0.000 0.776 88 P CB 0.239 31.952 31.700 0.023 0.000 0.876 89 Y N 2.365 122.567 120.300 -0.164 0.000 2.613 89 Y HA 0.091 4.642 4.550 0.002 0.000 0.354 89 Y C 1.478 177.210 175.900 -0.279 0.000 1.063 89 Y CA 0.540 58.429 58.100 -0.353 0.000 1.384 89 Y CB 0.125 38.038 38.460 -0.911 0.000 1.199 89 Y HN 0.447 nan 8.280 nan 0.000 0.517 90 T N 0.933 115.272 114.554 -0.359 0.000 3.234 90 T HA 0.245 4.596 4.350 0.001 0.000 0.235 90 T C 0.268 174.771 174.700 -0.328 0.000 0.971 90 T CA -0.150 61.810 62.100 -0.232 0.000 1.292 90 T CB 0.015 68.800 68.868 -0.139 0.000 0.994 90 T HN 0.269 nan 8.240 nan 0.000 0.412 91 K N 2.886 123.053 120.400 -0.389 0.000 2.249 91 K HA 0.426 4.746 4.320 0.001 0.000 0.280 91 K C -2.760 173.513 176.600 -0.546 0.000 1.033 91 K CA -1.997 54.090 56.287 -0.334 0.000 0.946 91 K CB 0.761 33.134 32.500 -0.212 0.000 1.005 91 K HN 0.211 nan 8.250 nan 0.000 0.469 92 P HA 0.009 nan 4.420 nan 0.000 0.266 92 P C -1.044 176.170 177.300 -0.143 0.000 1.195 92 P CA 0.154 63.150 63.100 -0.173 0.000 0.768 92 P CB 0.506 32.239 31.700 0.055 0.000 0.838 93 K N 1.263 121.659 120.400 -0.006 0.000 2.259 93 K HA 0.498 4.818 4.320 0.001 0.000 0.249 93 K C -0.058 176.619 176.600 0.128 0.000 0.942 93 K CA -0.762 55.550 56.287 0.041 0.000 0.816 93 K CB 1.396 33.921 32.500 0.042 0.000 1.155 93 K HN 0.308 nan 8.250 nan 0.000 0.428 94 T N 2.242 116.844 114.554 0.079 0.000 2.828 94 T HA -0.017 4.334 4.350 0.001 0.000 0.290 94 T C 1.395 176.159 174.700 0.106 0.000 1.019 94 T CA -0.645 61.504 62.100 0.081 0.000 1.031 94 T CB 0.609 69.507 68.868 0.050 0.000 1.001 94 T HN 0.634 nan 8.240 nan 0.000 0.531 95 M N 1.112 120.781 119.600 0.116 0.000 2.106 95 M HA -0.179 4.302 4.480 0.001 0.000 0.259 95 M C 1.185 177.576 176.300 0.152 0.000 1.068 95 M CA 2.103 57.490 55.300 0.146 0.000 1.100 95 M CB -1.210 31.506 32.600 0.192 0.000 1.351 95 M HN 0.652 nan 8.290 nan 0.000 0.404 96 D N 0.126 120.605 120.400 0.131 0.000 2.104 96 D HA -0.210 4.430 4.640 0.001 0.000 0.194 96 D C 2.101 178.450 176.300 0.082 0.000 0.994 96 D CA 1.851 55.920 54.000 0.115 0.000 0.830 96 D CB -0.068 40.774 40.800 0.070 0.000 0.959 96 D HN 0.558 nan 8.370 nan 0.000 0.452 97 Q N -0.273 119.564 119.800 0.061 0.000 2.084 97 Q HA -0.122 4.219 4.340 0.001 0.000 0.202 97 Q C 2.274 178.297 176.000 0.038 0.000 0.978 97 Q CA 0.857 56.683 55.803 0.039 0.000 0.844 97 Q CB -0.016 28.738 28.738 0.028 0.000 0.898 97 Q HN 0.356 nan 8.270 nan 0.000 0.426 98 L N -0.479 120.779 121.223 0.057 0.000 2.056 98 L HA -0.190 4.150 4.340 0.001 0.000 0.207 98 L C 2.382 179.244 176.870 -0.013 0.000 1.078 98 L CA 0.668 55.531 54.840 0.039 0.000 0.749 98 L CB -0.333 41.765 42.059 0.066 0.000 0.901 98 L HN 0.367 nan 8.230 nan 0.000 0.433 99 M N -0.524 119.083 119.600 0.011 0.000 2.175 99 M HA -0.177 4.303 4.480 0.001 0.000 0.264 99 M C 2.085 178.375 176.300 -0.017 0.000 1.063 99 M CA 1.587 56.874 55.300 -0.022 0.000 1.119 99 M CB -0.939 31.727 32.600 0.110 0.000 1.377 99 M HN 0.218 nan 8.290 nan 0.000 0.415 100 E N 0.019 120.233 120.200 0.024 0.000 2.150 100 E HA -0.216 4.135 4.350 0.001 0.000 0.193 100 E C 1.607 178.198 176.600 -0.015 0.000 0.985 100 E CA 1.281 57.691 56.400 0.017 0.000 0.814 100 E CB -0.038 29.679 29.700 0.028 0.000 0.752 100 E HN 0.424 nan 8.360 nan 0.000 0.466 101 D N 0.464 120.849 120.400 -0.023 0.000 2.117 101 D HA -0.136 4.504 4.640 0.001 0.000 0.198 101 D C 1.877 178.139 176.300 -0.063 0.000 0.982 101 D CA 0.595 54.575 54.000 -0.035 0.000 0.828 101 D CB -0.045 40.743 40.800 -0.020 0.000 0.967 101 D HN 0.098 nan 8.370 nan 0.000 0.464 102 L N 0.030 121.195 121.223 -0.097 0.000 1.970 102 L HA -0.181 4.159 4.340 0.001 0.000 0.212 102 L C 2.298 179.067 176.870 -0.168 0.000 1.071 102 L CA 1.336 56.086 54.840 -0.149 0.000 0.751 102 L CB -0.445 41.407 42.059 -0.346 0.000 0.889 102 L HN 0.024 nan 8.230 nan 0.000 0.432 103 V N 0.307 120.138 119.914 -0.139 0.000 2.332 103 V HA -0.244 3.876 4.120 0.001 0.000 0.248 103 V C 2.721 178.771 176.094 -0.072 0.000 1.055 103 V CA 1.853 64.114 62.300 -0.065 0.000 1.038 103 V CB -1.494 30.346 31.823 0.029 0.000 0.651 103 V HN 0.686 nan 8.190 nan 0.000 0.450 104 G N -0.154 108.606 108.800 -0.067 0.000 2.476 104 G HA2 -0.288 3.672 3.960 0.001 0.000 0.218 104 G HA3 -0.288 3.672 3.960 0.001 0.000 0.218 104 G C 1.688 176.515 174.900 -0.123 0.000 1.164 104 G CA 1.743 46.803 45.100 -0.068 0.000 0.768 104 G HN 0.486 nan 8.290 nan 0.000 0.560 105 T N 1.290 115.736 114.554 -0.181 0.000 2.746 105 T HA -0.015 4.336 4.350 0.001 0.000 0.267 105 T C 2.412 176.815 174.700 -0.494 0.000 1.039 105 T CA 0.871 62.776 62.100 -0.326 0.000 1.142 105 T CB -0.221 68.433 68.868 -0.357 0.000 0.866 105 T HN 0.133 nan 8.240 nan 0.000 0.444 106 L N 0.710 121.663 121.223 -0.450 0.000 2.042 106 L HA -0.154 4.186 4.340 0.001 0.000 0.210 106 L C 2.788 179.529 176.870 -0.214 0.000 1.076 106 L CA 1.548 56.159 54.840 -0.382 0.000 0.749 106 L CB -0.526 41.427 42.059 -0.177 0.000 0.893 106 L HN 0.384 nan 8.230 nan 0.000 0.432 107 E N -0.093 120.029 120.200 -0.130 0.000 2.077 107 E HA -0.265 4.086 4.350 0.001 0.000 0.193 107 E C 2.208 178.765 176.600 -0.072 0.000 0.989 107 E CA 1.120 57.482 56.400 -0.063 0.000 0.800 107 E CB -0.154 29.531 29.700 -0.025 0.000 0.746 107 E HN 0.432 nan 8.360 nan 0.000 0.452 108 L N 0.977 122.135 121.223 -0.108 0.000 2.017 108 L HA -0.194 4.147 4.340 0.001 0.000 0.208 108 L C 2.225 179.052 176.870 -0.072 0.000 1.073 108 L CA 1.173 55.968 54.840 -0.076 0.000 0.745 108 L CB -0.083 41.922 42.059 -0.090 0.000 0.894 108 L HN 0.133 nan 8.230 nan 0.000 0.432 109 L N -0.442 120.662 121.223 -0.199 0.000 2.046 109 L HA -0.226 4.115 4.340 0.001 0.000 0.208 109 L C 2.872 179.597 176.870 -0.242 0.000 1.077 109 L CA 1.489 56.171 54.840 -0.263 0.000 0.747 109 L CB -0.647 41.102 42.059 -0.515 0.000 0.896 109 L HN 0.345 nan 8.230 nan 0.000 0.432 110 R N 0.455 120.849 120.500 -0.177 0.000 2.094 110 R HA -0.212 4.128 4.340 0.001 0.000 0.239 110 R C 1.829 178.175 176.300 0.076 0.000 1.137 110 R CA 2.323 58.395 56.100 -0.046 0.000 0.943 110 R CB -0.250 30.048 30.300 -0.004 0.000 0.850 110 R HN 0.339 nan 8.270 nan 0.000 0.433 111 D N 0.139 120.578 120.400 0.064 0.000 2.178 111 D HA -0.126 4.514 4.640 0.001 0.000 0.202 111 D C 1.769 178.165 176.300 0.159 0.000 0.974 111 D CA 1.196 55.251 54.000 0.092 0.000 0.841 111 D CB -0.147 40.687 40.800 0.057 0.000 0.953 111 D HN 0.481 nan 8.370 nan 0.000 0.478 112 E N -0.418 119.922 120.200 0.234 0.000 2.072 112 E HA -0.137 4.214 4.350 0.001 0.000 0.190 112 E C 1.920 178.896 176.600 0.627 0.000 0.982 112 E CA 0.511 57.154 56.400 0.404 0.000 0.803 112 E CB -0.118 29.819 29.700 0.396 0.000 0.755 112 E HN 0.292 nan 8.360 nan 0.000 0.453 113 Y N 1.515 122.030 120.300 0.358 0.000 2.207 113 Y HA -0.189 4.362 4.550 0.001 0.000 0.287 113 Y C 2.310 178.264 175.900 0.091 0.000 1.156 113 Y CA 0.743 59.046 58.100 0.339 0.000 1.182 113 Y CB -0.366 38.268 38.460 0.290 0.000 0.979 113 Y HN -0.115 nan 8.280 nan 0.000 0.521 114 K N 0.875 121.416 120.400 0.235 0.000 2.020 114 K HA -0.229 4.091 4.320 0.001 0.000 0.212 114 K C 1.907 178.505 176.600 -0.004 0.000 1.050 114 K CA 1.811 58.154 56.287 0.093 0.000 0.929 114 K CB -0.449 32.101 32.500 0.083 0.000 0.714 114 K HN 0.488 nan 8.250 nan 0.000 0.443 115 Q N -1.164 118.636 119.800 0.001 0.000 2.084 115 Q HA -0.100 4.240 4.340 0.001 0.000 0.202 115 Q C 2.099 177.887 176.000 -0.354 0.000 0.978 115 Q CA 1.552 57.300 55.803 -0.093 0.000 0.844 115 Q CB -0.333 28.412 28.738 0.010 0.000 0.898 115 Q HN 0.478 nan 8.270 nan 0.000 0.426 116 G N 0.757 109.114 108.800 -0.739 0.000 2.422 116 G HA2 -0.215 3.745 3.960 0.001 0.000 0.218 116 G HA3 -0.215 3.745 3.960 0.001 0.000 0.218 116 G C 1.386 175.885 174.900 -0.668 0.000 1.146 116 G CA 0.600 44.760 45.100 -1.567 0.000 0.769 116 G HN 0.222 nan 8.290 nan 0.000 0.547 117 I N 0.222 120.593 120.570 -0.331 0.000 2.202 117 I HA -0.090 4.080 4.170 0.001 0.000 0.242 117 I C 2.745 178.768 176.117 -0.157 0.000 1.091 117 I CA 1.060 62.256 61.300 -0.173 0.000 1.368 117 I CB -0.114 37.845 38.000 -0.067 0.000 1.058 117 I HN 0.055 nan 8.210 nan 0.000 0.410 118 E N 0.586 120.697 120.200 -0.148 0.000 2.077 118 E HA -0.217 4.134 4.350 0.001 0.000 0.193 118 E C 1.895 178.422 176.600 -0.122 0.000 0.989 118 E CA 1.022 57.357 56.400 -0.109 0.000 0.800 118 E CB -0.441 29.212 29.700 -0.078 0.000 0.746 118 E HN 0.267 nan 8.360 nan 0.000 0.452 119 L N 0.266 121.383 121.223 -0.177 0.000 2.017 119 L HA -0.131 4.209 4.340 0.001 0.000 0.208 119 L C 2.200 178.988 176.870 -0.135 0.000 1.073 119 L CA 2.261 57.005 54.840 -0.159 0.000 0.745 119 L CB -1.287 40.634 42.059 -0.231 0.000 0.894 119 L HN 0.151 nan 8.230 nan 0.000 0.432 120 T N -1.379 113.071 114.554 -0.172 0.000 2.951 120 T HA -0.143 4.207 4.350 0.001 0.000 0.268 120 T C 1.684 176.331 174.700 -0.088 0.000 1.073 120 T CA 1.205 63.231 62.100 -0.124 0.000 1.134 120 T CB -0.326 68.454 68.868 -0.145 0.000 0.884 120 T HN 0.492 nan 8.240 nan 0.000 0.479 121 D N 0.697 121.044 120.400 -0.089 0.000 2.097 121 D HA -0.051 4.589 4.640 0.001 0.000 0.197 121 D C 2.191 178.459 176.300 -0.053 0.000 0.984 121 D CA 0.972 54.933 54.000 -0.065 0.000 0.826 121 D CB 0.068 40.831 40.800 -0.063 0.000 0.973 121 D HN 0.402 nan 8.370 nan 0.000 0.460 122 K N 0.516 120.882 120.400 -0.057 0.000 2.032 122 K HA -0.150 4.171 4.320 0.001 0.000 0.209 122 K C 2.002 178.580 176.600 -0.037 0.000 1.048 122 K CA 1.037 57.298 56.287 -0.044 0.000 0.927 122 K CB -0.172 32.301 32.500 -0.045 0.000 0.712 122 K HN 0.304 nan 8.250 nan 0.000 0.441 123 E N -0.337 119.838 120.200 -0.042 0.000 2.478 123 E HA -0.040 4.310 4.350 0.001 0.000 0.198 123 E C 0.778 177.360 176.600 -0.030 0.000 1.046 123 E CA 0.375 56.756 56.400 -0.032 0.000 0.870 123 E CB 0.067 29.749 29.700 -0.029 0.000 0.818 123 E HN 0.540 nan 8.360 nan 0.000 0.527 124 G N 2.867 111.647 108.800 -0.034 0.000 2.176 124 G HA2 -0.255 3.705 3.960 0.001 0.000 0.252 124 G HA3 -0.255 3.705 3.960 0.001 0.000 0.252 124 G C -0.104 174.777 174.900 -0.032 0.000 1.024 124 G CA 0.411 45.493 45.100 -0.031 0.000 0.755 124 G HN 0.267 nan 8.290 nan 0.000 0.507 125 D N 0.551 120.928 120.400 -0.037 0.000 2.563 125 D HA 0.275 4.916 4.640 0.001 0.000 0.222 125 D C 1.383 177.656 176.300 -0.046 0.000 1.145 125 D CA -0.413 53.566 54.000 -0.037 0.000 1.001 125 D CB -0.115 40.665 40.800 -0.033 0.000 1.049 125 D HN 0.312 nan 8.370 nan 0.000 0.515 126 D N 1.417 121.792 120.400 -0.042 0.000 2.123 126 D HA -0.146 4.494 4.640 0.001 0.000 0.196 126 D C 1.937 178.204 176.300 -0.055 0.000 0.992 126 D CA 0.938 54.910 54.000 -0.046 0.000 0.833 126 D CB 0.584 41.361 40.800 -0.038 0.000 0.954 126 D HN 0.282 nan 8.370 nan 0.000 0.455 127 V N 1.364 121.248 119.914 -0.050 0.000 2.261 127 V HA -0.226 3.894 4.120 0.001 0.000 0.246 127 V C 2.622 178.669 176.094 -0.077 0.000 1.047 127 V CA 1.986 64.251 62.300 -0.058 0.000 1.015 127 V CB -0.866 30.931 31.823 -0.043 0.000 0.642 127 V HN 0.210 nan 8.190 nan 0.000 0.446 128 T N 0.036 114.552 114.554 -0.063 0.000 2.759 128 T HA -0.236 4.114 4.350 0.001 0.000 0.269 128 T C 1.872 176.512 174.700 -0.100 0.000 1.042 128 T CA 1.717 63.776 62.100 -0.067 0.000 1.140 128 T CB -0.546 68.305 68.868 -0.029 0.000 0.864 128 T HN 0.543 nan 8.240 nan 0.000 0.455 129 N N 0.972 119.615 118.700 -0.094 0.000 2.018 129 N HA -0.201 4.540 4.740 0.001 0.000 0.196 129 N C 1.525 176.969 175.510 -0.111 0.000 1.043 129 N CA 1.898 54.888 53.050 -0.099 0.000 0.856 129 N CB -0.213 38.227 38.487 -0.080 0.000 1.042 129 N HN 0.208 nan 8.380 nan 0.000 0.423 130 D N 0.608 120.940 120.400 -0.112 0.000 2.123 130 D HA -0.156 4.484 4.640 0.001 0.000 0.196 130 D C 2.018 178.188 176.300 -0.216 0.000 0.992 130 D CA 0.801 54.724 54.000 -0.129 0.000 0.833 130 D CB -0.230 40.504 40.800 -0.110 0.000 0.954 130 D HN 0.329 nan 8.370 nan 0.000 0.455 131 M N -0.363 119.066 119.600 -0.285 0.000 2.080 131 M HA -0.193 4.287 4.480 0.001 0.000 0.260 131 M C 1.499 177.313 176.300 -0.810 0.000 1.068 131 M CA 1.180 56.140 55.300 -0.565 0.000 1.109 131 M CB -0.018 32.327 32.600 -0.424 0.000 1.342 131 M HN 0.049 nan 8.290 nan 0.000 0.405 132 L N 0.508 121.507 121.223 -0.373 0.000 2.083 132 L HA -0.140 4.201 4.340 0.001 0.000 0.209 132 L C 2.206 179.100 176.870 0.039 0.000 1.083 132 L CA 1.649 56.416 54.840 -0.121 0.000 0.752 132 L CB -1.019 40.994 42.059 -0.077 0.000 0.899 132 L HN 0.373 nan 8.230 nan 0.000 0.433 133 I N -0.975 119.565 120.570 -0.050 0.000 2.202 133 I HA -0.277 3.893 4.170 0.001 0.000 0.242 133 I C 2.556 178.684 176.117 0.018 0.000 1.091 133 I CA 1.089 62.394 61.300 0.008 0.000 1.368 133 I CB -0.453 37.529 38.000 -0.028 0.000 1.058 133 I HN 0.196 nan 8.210 nan 0.000 0.410 134 A N 0.924 123.688 122.820 -0.094 0.000 1.908 134 A HA -0.207 4.113 4.320 0.001 0.000 0.218 134 A C 2.224 179.878 177.584 0.117 0.000 1.181 134 A CA 1.549 53.549 52.037 -0.063 0.000 0.627 134 A CB -1.088 17.798 19.000 -0.190 0.000 0.818 134 A HN 0.392 nan 8.150 nan 0.000 0.445 135 F N -0.426 119.598 119.950 0.124 0.000 2.113 135 F HA -0.138 4.390 4.527 0.001 0.000 0.297 135 F C 2.458 178.370 175.800 0.186 0.000 1.103 135 F CA 1.339 59.445 58.000 0.177 0.000 1.248 135 F CB -0.127 39.114 39.000 0.403 0.000 0.999 135 F HN 0.150 nan 8.300 nan 0.000 0.475 136 K N 0.938 121.595 120.400 0.428 0.000 2.103 136 K HA -0.192 4.129 4.320 0.001 0.000 0.207 136 K C 2.210 178.919 176.600 0.182 0.000 1.048 136 K CA 1.068 57.515 56.287 0.266 0.000 0.930 136 K CB -0.268 32.377 32.500 0.242 0.000 0.716 136 K HN 0.205 nan 8.250 nan 0.000 0.444 137 A N 0.489 123.402 122.820 0.155 0.000 1.892 137 A HA -0.226 4.094 4.320 0.001 0.000 0.218 137 A C 2.168 179.820 177.584 0.113 0.000 1.188 137 A CA 2.387 54.488 52.037 0.107 0.000 0.631 137 A CB -0.981 18.063 19.000 0.073 0.000 0.822 137 A HN 0.451 nan 8.150 nan 0.000 0.447 138 S N -0.583 115.201 115.700 0.141 0.000 2.355 138 S HA -0.100 4.370 4.470 0.001 0.000 0.222 138 S C 1.955 176.699 174.600 0.240 0.000 1.031 138 S CA 1.276 59.551 58.200 0.124 0.000 0.993 138 S CB -0.559 62.723 63.200 0.137 0.000 0.859 138 S HN 0.460 nan 8.310 nan 0.000 0.453 139 I N 1.806 122.563 120.570 0.310 0.000 2.118 139 I HA -0.218 3.953 4.170 0.001 0.000 0.241 139 I C 2.222 178.499 176.117 0.267 0.000 1.070 139 I CA 1.750 63.261 61.300 0.351 0.000 1.327 139 I CB -0.533 37.573 38.000 0.175 0.000 1.034 139 I HN 0.297 nan 8.210 nan 0.000 0.405 140 D N 0.701 121.214 120.400 0.188 0.000 2.123 140 D HA -0.220 4.420 4.640 0.001 0.000 0.196 140 D C 2.069 178.500 176.300 0.219 0.000 0.992 140 D CA 1.224 55.328 54.000 0.173 0.000 0.833 140 D CB -0.262 40.614 40.800 0.127 0.000 0.954 140 D HN 0.294 nan 8.370 nan 0.000 0.455 141 K N -0.119 120.390 120.400 0.181 0.000 2.026 141 K HA -0.173 4.148 4.320 0.001 0.000 0.208 141 K C 2.109 178.792 176.600 0.139 0.000 1.048 141 K CA 1.100 57.512 56.287 0.209 0.000 0.929 141 K CB 0.015 32.551 32.500 0.059 0.000 0.713 141 K HN 0.224 nan 8.250 nan 0.000 0.439 142 H N 0.622 119.820 119.070 0.213 0.000 2.352 142 H HA -0.123 4.433 4.556 0.001 0.000 0.299 142 H C 2.296 177.783 175.328 0.266 0.000 1.097 142 H CA 1.689 57.867 56.048 0.217 0.000 1.311 142 H CB -0.296 29.721 29.762 0.425 0.000 1.377 142 H HN 0.230 nan 8.280 nan 0.000 0.504 143 I N -0.065 120.729 120.570 0.374 0.000 2.127 143 I HA -0.320 3.851 4.170 0.001 0.000 0.241 143 I C 2.719 178.994 176.117 0.264 0.000 1.075 143 I CA 1.610 63.083 61.300 0.289 0.000 1.334 143 I CB -0.365 37.760 38.000 0.209 0.000 1.040 143 I HN 0.302 nan 8.210 nan 0.000 0.405 144 W N 1.865 123.228 121.300 0.105 0.000 2.315 144 W HA -0.286 4.375 4.660 0.001 0.000 0.323 144 W C 2.394 178.944 176.519 0.053 0.000 1.233 144 W CA 1.723 59.106 57.345 0.063 0.000 1.267 144 W CB -0.645 28.831 29.460 0.027 0.000 1.160 144 W HN 0.001 nan 8.180 nan 0.000 0.474 145 M N -0.604 118.631 119.600 -0.609 0.000 2.065 145 M HA -0.191 4.290 4.480 0.001 0.000 0.259 145 M C 2.270 178.286 176.300 -0.474 0.000 1.069 145 M CA 2.119 56.894 55.300 -0.876 0.000 1.110 145 M CB -1.172 30.889 32.600 -0.900 0.000 1.328 145 M HN 0.023 nan 8.290 nan 0.000 0.405 146 F N 0.391 120.299 119.950 -0.070 0.000 2.186 146 F HA -0.154 4.373 4.527 0.000 0.000 0.299 146 F C 2.522 178.385 175.800 0.106 0.000 1.090 146 F CA 1.130 59.142 58.000 0.019 0.000 1.307 146 F CB -0.316 38.683 39.000 -0.002 0.000 1.019 146 F HN 0.045 nan 8.300 nan 0.000 0.489 147 K N 0.232 120.771 120.400 0.231 0.000 2.097 147 K HA -0.125 4.196 4.320 0.001 0.000 0.205 147 K C 2.322 179.003 176.600 0.135 0.000 1.050 147 K CA 1.040 57.435 56.287 0.181 0.000 0.938 147 K CB -0.408 32.191 32.500 0.166 0.000 0.718 147 K HN 0.223 nan 8.250 nan 0.000 0.442 148 A N 1.064 123.922 122.820 0.063 0.000 1.902 148 A HA -0.197 4.124 4.320 0.001 0.000 0.217 148 A C 1.967 179.580 177.584 0.048 0.000 1.181 148 A CA 1.255 53.308 52.037 0.025 0.000 0.623 148 A CB -0.741 18.176 19.000 -0.139 0.000 0.818 148 A HN 0.395 nan 8.150 nan 0.000 0.443 149 F N 0.538 120.448 119.950 -0.066 0.000 2.161 149 F HA -0.105 4.422 4.527 0.001 0.000 0.300 149 F C 1.573 177.393 175.800 0.033 0.000 1.089 149 F CA 1.641 59.632 58.000 -0.015 0.000 1.282 149 F CB -0.106 38.899 39.000 0.009 0.000 1.010 149 F HN 0.122 nan 8.300 nan 0.000 0.485 150 L N -0.044 121.251 121.223 0.120 0.000 2.599 150 L HA 0.209 4.549 4.340 0.001 0.000 0.230 150 L C 1.679 178.540 176.870 -0.016 0.000 1.141 150 L CA 0.593 55.455 54.840 0.036 0.000 0.877 150 L CB -0.998 41.153 42.059 0.153 0.000 1.009 150 L HN 0.438 nan 8.230 nan 0.000 0.447 151 G N 0.550 109.337 108.800 -0.020 0.000 2.143 151 G HA2 -0.278 3.683 3.960 0.001 0.000 0.248 151 G HA3 -0.278 3.683 3.960 0.001 0.000 0.248 151 G C 0.162 175.080 174.900 0.031 0.000 0.991 151 G CA 0.120 45.215 45.100 -0.007 0.000 0.689 151 G HN 0.390 nan 8.290 nan 0.000 0.522 152 K N -0.057 120.379 120.400 0.060 0.000 2.221 152 K HA 0.792 5.112 4.320 0.001 0.000 0.243 152 K C 0.658 177.321 176.600 0.105 0.000 0.968 152 K CA -0.225 56.107 56.287 0.075 0.000 0.846 152 K CB 1.779 34.326 32.500 0.078 0.000 1.141 152 K HN 0.461 nan 8.250 nan 0.000 0.434 153 A N 1.864 124.745 122.820 0.101 0.000 2.313 153 A HA 0.259 4.579 4.320 0.001 0.000 0.261 153 A C -1.835 175.836 177.584 0.144 0.000 1.090 153 A CA -1.113 50.999 52.037 0.125 0.000 0.807 153 A CB -0.199 18.853 19.000 0.088 0.000 1.055 153 A HN 0.513 nan 8.150 nan 0.000 0.492 154 P HA -0.044 nan 4.420 nan 0.000 0.219 154 P C 0.647 178.021 177.300 0.124 0.000 1.150 154 P CA 1.067 64.279 63.100 0.185 0.000 0.814 154 P CB 0.056 31.889 31.700 0.222 0.000 0.787 155 L N -1.825 119.453 121.223 0.091 0.000 2.700 155 L HA 0.165 4.506 4.340 0.001 0.000 0.234 155 L C 1.060 177.963 176.870 0.055 0.000 1.156 155 L CA -0.183 54.697 54.840 0.066 0.000 0.946 155 L CB -0.319 41.771 42.059 0.051 0.000 1.216 155 L HN -0.048 nan 8.230 nan 0.000 0.493 156 E N 0.000 120.237 120.200 0.062 0.000 2.725 156 E HA 0.000 4.351 4.350 0.001 0.000 0.291 156 E CA 0.000 56.431 56.400 0.051 0.000 0.976 156 E CB 0.000 29.734 29.700 0.056 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440