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 2w83_1_E DATA FIRST_RESID 11 DATA SEQUENCE AMEMRILMLG LDAAGKTTIL YKLKLGQSVT TIPTVGFNVE TVTYKNVKFN DATA SEQUENCE VWDVGGLDKI RPLWRHYYTG TQGLIFVVDC ADRDRIDEAR QELHRIINDR DATA SEQUENCE EMRDAIILIF ANKQDLPDAM KPHEIQEKLG LTRIRDRNWY VQPSCATSGD DATA SEQUENCE GLYEGLTWLT SN 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.544 177.584 -0.066 0.000 1.274 11 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 11 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 12 M N 1.245 120.790 119.600 -0.092 0.000 2.235 12 M HA 0.660 5.140 4.480 0.001 0.000 0.351 12 M C -0.144 176.080 176.300 -0.127 0.000 1.178 12 M CA 0.394 55.637 55.300 -0.096 0.000 1.143 12 M CB 0.375 32.916 32.600 -0.098 0.000 1.530 12 M HN 0.592 nan 8.290 nan 0.000 0.461 13 E N 3.046 123.194 120.200 -0.087 0.000 2.313 13 E HA 0.494 4.845 4.350 0.001 0.000 0.272 13 E C -1.196 175.352 176.600 -0.087 0.000 1.038 13 E CA -0.371 55.981 56.400 -0.079 0.000 0.863 13 E CB 1.688 31.378 29.700 -0.017 0.000 1.060 13 E HN 0.747 nan 8.360 nan 0.000 0.402 14 M N 2.806 122.353 119.600 -0.089 0.000 2.224 14 M HA 0.244 4.725 4.480 0.001 0.000 0.281 14 M C -1.211 175.160 176.300 0.118 0.000 1.025 14 M CA -0.537 54.748 55.300 -0.025 0.000 0.954 14 M CB 1.539 34.061 32.600 -0.130 0.000 1.639 14 M HN 0.345 nan 8.290 nan 0.000 0.461 15 R N 5.192 125.781 120.500 0.147 0.000 2.267 15 R HA 0.470 4.810 4.340 0.001 0.000 0.319 15 R C -1.337 175.109 176.300 0.243 0.000 1.067 15 R CA -0.198 56.040 56.100 0.231 0.000 0.936 15 R CB 0.535 30.950 30.300 0.190 0.000 1.006 15 R HN 0.628 nan 8.270 nan 0.000 0.452 16 I N 5.867 126.629 120.570 0.319 0.000 2.433 16 I HA 0.250 4.420 4.170 0.001 0.000 0.292 16 I C -0.626 175.658 176.117 0.278 0.000 1.001 16 I CA -1.097 60.362 61.300 0.266 0.000 1.119 16 I CB 1.476 39.628 38.000 0.254 0.000 1.289 16 I HN 0.528 nan 8.210 nan 0.000 0.438 17 L N 7.532 128.856 121.223 0.168 0.000 2.280 17 L HA 0.527 4.867 4.340 0.001 0.000 0.287 17 L C -0.430 176.455 176.870 0.024 0.000 1.023 17 L CA -0.306 54.600 54.840 0.110 0.000 0.819 17 L CB 1.252 43.353 42.059 0.071 0.000 1.212 17 L HN 0.643 nan 8.230 nan 0.000 0.420 18 M N 6.396 125.988 119.600 -0.014 0.000 2.066 18 M HA 0.552 5.032 4.480 0.001 0.000 0.340 18 M C -1.750 174.416 176.300 -0.224 0.000 1.053 18 M CA -0.144 55.109 55.300 -0.078 0.000 0.983 18 M CB 0.450 33.028 32.600 -0.037 0.000 1.520 18 M HN 0.591 nan 8.290 nan 0.000 0.428 19 L N 3.667 124.697 121.223 -0.322 0.000 2.257 19 L HA 1.076 5.416 4.340 0.001 0.000 0.257 19 L C 0.109 176.575 176.870 -0.673 0.000 1.033 19 L CA -1.076 53.385 54.840 -0.632 0.000 0.835 19 L CB 2.409 43.879 42.059 -0.982 0.000 1.398 19 L HN 0.848 nan 8.230 nan 0.000 0.429 20 G N -0.069 108.299 108.800 -0.719 0.000 2.353 20 G HA2 0.183 4.143 3.960 0.001 0.000 0.308 20 G HA3 0.183 4.143 3.960 0.001 0.000 0.308 20 G C -1.471 173.385 174.900 -0.073 0.000 1.418 20 G CA -1.132 43.514 45.100 -0.757 0.000 0.966 20 G HN 0.424 nan 8.290 nan 0.000 0.638 21 L N 1.379 122.591 121.223 -0.018 0.000 2.499 21 L HA 0.186 4.526 4.340 0.001 0.000 0.281 21 L C 1.083 177.994 176.870 0.069 0.000 1.234 21 L CA -0.411 54.497 54.840 0.114 0.000 0.839 21 L CB 0.195 42.300 42.059 0.077 0.000 1.104 21 L HN 0.816 nan 8.230 nan 0.000 0.500 22 D N 1.799 122.254 120.400 0.091 0.000 2.515 22 D HA -0.005 4.635 4.640 0.001 0.000 0.232 22 D C 0.787 177.101 176.300 0.023 0.000 1.157 22 D CA 0.526 54.560 54.000 0.058 0.000 0.871 22 D CB 0.867 41.697 40.800 0.050 0.000 1.200 22 D HN 0.805 nan 8.370 nan 0.000 0.466 23 A N 1.057 123.884 122.820 0.011 0.000 3.153 23 A HA -0.210 4.111 4.320 0.001 0.000 0.265 23 A C 1.678 179.249 177.584 -0.023 0.000 1.212 23 A CA 1.473 53.507 52.037 -0.005 0.000 1.018 23 A CB -2.021 16.978 19.000 -0.002 0.000 1.130 23 A HN 1.210 nan 8.150 nan 0.000 0.873 24 A N -1.487 121.310 122.820 -0.038 0.000 1.968 24 A HA 0.438 4.758 4.320 0.001 0.000 0.217 24 A C 2.579 180.119 177.584 -0.072 0.000 1.169 24 A CA 2.226 54.222 52.037 -0.067 0.000 0.638 24 A CB -0.504 18.422 19.000 -0.123 0.000 0.812 24 A HN 2.728 nan 8.150 nan 0.000 0.446 25 G N -1.476 107.284 108.800 -0.066 0.000 2.173 25 G HA2 -0.157 3.803 3.960 0.001 0.000 0.142 25 G HA3 -0.157 3.803 3.960 0.001 0.000 0.142 25 G C 0.772 175.622 174.900 -0.084 0.000 1.019 25 G CA 0.472 45.527 45.100 -0.075 0.000 0.699 25 G HN 0.421 nan 8.290 nan 0.000 0.495 26 K N -0.004 120.352 120.400 -0.073 0.000 2.009 26 K HA -0.085 4.235 4.320 0.001 0.000 0.210 26 K C 2.488 179.057 176.600 -0.052 0.000 1.049 26 K CA 1.990 58.234 56.287 -0.072 0.000 0.929 26 K CB -0.367 32.090 32.500 -0.073 0.000 0.714 26 K HN 0.286 nan 8.250 nan 0.000 0.440 27 T N 0.839 115.391 114.554 -0.003 0.000 2.821 27 T HA -0.107 4.244 4.350 0.001 0.000 0.267 27 T C 1.960 176.717 174.700 0.094 0.000 1.046 27 T CA 1.676 63.819 62.100 0.071 0.000 1.139 27 T CB -0.375 68.564 68.868 0.118 0.000 0.871 27 T HN 0.284 nan 8.240 nan 0.000 0.454 28 T N 2.367 116.936 114.554 0.026 0.000 2.684 28 T HA -0.050 4.300 4.350 0.001 0.000 0.267 28 T C 1.960 176.629 174.700 -0.052 0.000 1.036 28 T CA 1.125 63.226 62.100 0.002 0.000 1.148 28 T CB -0.480 68.364 68.868 -0.039 0.000 0.863 28 T HN 0.327 nan 8.240 nan 0.000 0.436 29 I N 0.471 120.967 120.570 -0.123 0.000 2.163 29 I HA -0.170 4.000 4.170 0.001 0.000 0.243 29 I C 2.368 178.365 176.117 -0.200 0.000 1.085 29 I CA 0.943 62.119 61.300 -0.208 0.000 1.347 29 I CB -0.423 37.416 38.000 -0.267 0.000 1.044 29 I HN 0.156 nan 8.210 nan 0.000 0.408 30 L N 0.181 121.285 121.223 -0.199 0.000 1.990 30 L HA -0.277 4.063 4.340 0.001 0.000 0.213 30 L C 2.349 178.956 176.870 -0.438 0.000 1.072 30 L CA 2.143 56.780 54.840 -0.338 0.000 0.755 30 L CB -0.743 41.061 42.059 -0.425 0.000 0.889 30 L HN 0.161 nan 8.230 nan 0.000 0.432 31 Y N -0.894 119.361 120.300 -0.074 0.000 2.337 31 Y HA -0.122 4.428 4.550 0.000 0.000 0.293 31 Y C 2.501 178.365 175.900 -0.060 0.000 1.123 31 Y CA 1.191 59.256 58.100 -0.059 0.000 1.201 31 Y CB -0.438 37.992 38.460 -0.050 0.000 1.011 31 Y HN 0.152 nan 8.280 nan 0.000 0.545 32 K N 0.944 121.352 120.400 0.013 0.000 2.063 32 K HA -0.158 4.162 4.320 0.001 0.000 0.208 32 K C 1.710 178.276 176.600 -0.056 0.000 1.048 32 K CA 1.584 57.851 56.287 -0.033 0.000 0.928 32 K CB -0.672 31.770 32.500 -0.096 0.000 0.713 32 K HN 0.316 nan 8.250 nan 0.000 0.442 33 L N -0.043 121.099 121.223 -0.134 0.000 2.072 33 L HA -0.097 4.243 4.340 0.001 0.000 0.205 33 L C 2.406 179.254 176.870 -0.038 0.000 1.079 33 L CA 1.348 56.107 54.840 -0.136 0.000 0.752 33 L CB -0.434 41.479 42.059 -0.243 0.000 0.906 33 L HN 0.144 nan 8.230 nan 0.000 0.436 34 K N 0.761 121.118 120.400 -0.071 0.000 2.062 34 K HA -0.078 4.243 4.320 0.001 0.000 0.205 34 K C 1.735 178.365 176.600 0.049 0.000 1.051 34 K CA 1.594 57.865 56.287 -0.026 0.000 0.941 34 K CB -0.062 32.374 32.500 -0.107 0.000 0.719 34 K HN 0.198 nan 8.250 nan 0.000 0.440 35 L N -1.186 120.085 121.223 0.079 0.000 2.609 35 L HA 0.322 4.662 4.340 0.001 0.000 0.230 35 L C 0.902 177.811 176.870 0.066 0.000 1.087 35 L CA 0.183 55.076 54.840 0.088 0.000 0.874 35 L CB 0.172 42.303 42.059 0.121 0.000 1.114 35 L HN 0.483 nan 8.230 nan 0.000 0.488 36 G N 1.602 110.440 108.800 0.064 0.000 2.249 36 G HA2 -0.256 3.704 3.960 0.001 0.000 0.273 36 G HA3 -0.256 3.704 3.960 0.001 0.000 0.273 36 G C 0.014 174.941 174.900 0.045 0.000 1.036 36 G CA 0.640 45.777 45.100 0.063 0.000 0.824 36 G HN 0.551 nan 8.290 nan 0.000 0.504 37 Q N -1.491 118.333 119.800 0.040 0.000 2.426 37 Q HA 0.636 4.976 4.340 0.001 0.000 0.278 37 Q C -0.769 175.243 176.000 0.021 0.000 1.007 37 Q CA -0.897 54.922 55.803 0.025 0.000 0.850 37 Q CB 1.032 29.782 28.738 0.021 0.000 1.427 37 Q HN 0.178 nan 8.270 nan 0.000 0.391 38 S N 1.336 117.040 115.700 0.006 0.000 2.505 38 S HA 0.408 4.878 4.470 0.001 0.000 0.276 38 S C 0.190 174.787 174.600 -0.006 0.000 1.274 38 S CA -0.574 57.625 58.200 -0.003 0.000 1.053 38 S CB 0.632 63.825 63.200 -0.012 0.000 0.919 38 S HN 0.483 nan 8.310 nan 0.000 0.490 39 V N 1.513 121.423 119.914 -0.006 0.000 2.715 39 V HA 0.657 4.778 4.120 0.001 0.000 0.310 39 V C 0.160 176.232 176.094 -0.035 0.000 1.054 39 V CA -0.839 61.442 62.300 -0.031 0.000 0.928 39 V CB 1.470 33.252 31.823 -0.067 0.000 1.007 39 V HN 0.633 nan 8.190 nan 0.000 0.437 40 T N 3.803 118.330 114.554 -0.045 0.000 2.919 40 T HA 0.513 4.863 4.350 0.001 0.000 0.302 40 T C 0.423 175.091 174.700 -0.053 0.000 1.031 40 T CA 0.494 62.569 62.100 -0.042 0.000 1.127 40 T CB 0.717 69.562 68.868 -0.039 0.000 0.952 40 T HN 1.248 nan 8.240 nan 0.000 0.540 41 T N 0.055 114.586 114.554 -0.038 0.000 2.942 41 T HA 0.790 5.140 4.350 0.001 0.000 0.289 41 T C -0.197 174.486 174.700 -0.028 0.000 1.044 41 T CA -1.089 60.989 62.100 -0.036 0.000 1.023 41 T CB 0.917 69.779 68.868 -0.010 0.000 1.123 41 T HN 0.633 nan 8.240 nan 0.000 0.512 42 I N -1.836 118.718 120.570 -0.025 0.000 2.797 42 I HA 0.747 4.917 4.170 0.001 0.000 0.307 42 I C -2.810 173.307 176.117 0.000 0.000 1.033 42 I CA -3.150 58.141 61.300 -0.014 0.000 1.071 42 I CB 1.026 39.015 38.000 -0.019 0.000 1.255 42 I HN 0.370 nan 8.210 nan 0.000 0.445 43 P HA 0.108 nan 4.420 nan 0.000 0.265 43 P C -0.744 176.574 177.300 0.029 0.000 1.187 43 P CA 0.105 63.218 63.100 0.021 0.000 0.766 43 P CB 0.303 32.015 31.700 0.021 0.000 0.820 44 T N 2.420 117.003 114.554 0.049 0.000 2.727 44 T HA 0.280 4.630 4.350 0.001 0.000 0.298 44 T C 0.023 174.771 174.700 0.081 0.000 0.942 44 T CA -0.392 61.745 62.100 0.062 0.000 0.997 44 T CB 0.210 69.128 68.868 0.082 0.000 0.917 44 T HN 0.025 nan 8.240 nan 0.000 0.487 45 V N 4.148 124.103 119.914 0.067 0.000 2.350 45 V HA 0.728 4.848 4.120 0.001 0.000 0.276 45 V C 1.045 177.204 176.094 0.109 0.000 1.028 45 V CA 0.377 62.729 62.300 0.086 0.000 0.860 45 V CB 0.185 32.044 31.823 0.060 0.000 0.990 45 V HN 1.226 nan 8.190 nan 0.000 0.453 46 G N 5.239 114.150 108.800 0.185 0.000 2.601 46 G HA2 -0.077 3.883 3.960 0.001 0.000 0.224 46 G HA3 -0.077 3.883 3.960 0.001 0.000 0.224 46 G C -0.696 174.431 174.900 0.379 0.000 1.171 46 G CA 0.164 45.436 45.100 0.287 0.000 1.009 46 G HN 1.723 nan 8.290 nan 0.000 0.589 47 F N -0.072 119.982 119.950 0.174 0.000 2.668 47 F HA 0.820 5.348 4.527 0.000 0.000 0.309 47 F C -1.044 174.836 175.800 0.133 0.000 1.117 47 F CA -1.422 56.671 58.000 0.155 0.000 0.951 47 F CB 1.144 40.291 39.000 0.244 0.000 1.323 47 F HN 0.564 nan 8.300 nan 0.000 0.451 48 N N 0.833 119.638 118.700 0.175 0.000 2.292 48 N HA 0.688 5.428 4.740 0.001 0.000 0.303 48 N C -1.864 173.727 175.510 0.135 0.000 1.140 48 N CA -0.687 52.401 53.050 0.063 0.000 0.788 48 N CB 2.722 41.275 38.487 0.110 0.000 1.361 48 N HN 0.711 nan 8.380 nan 0.000 0.489 49 V N 0.873 120.766 119.914 -0.034 0.000 2.668 49 V HA 0.457 4.577 4.120 0.001 0.000 0.304 49 V C -1.518 174.413 176.094 -0.272 0.000 1.071 49 V CA -0.421 61.701 62.300 -0.297 0.000 0.894 49 V CB 1.803 33.160 31.823 -0.777 0.000 1.008 49 V HN 0.564 nan 8.190 nan 0.000 0.425 50 E N 3.109 123.137 120.200 -0.287 0.000 2.356 50 E HA 0.509 4.860 4.350 0.001 0.000 0.275 50 E C -1.080 175.434 176.600 -0.143 0.000 0.904 50 E CA -0.611 55.667 56.400 -0.204 0.000 0.757 50 E CB 2.407 31.953 29.700 -0.257 0.000 1.232 50 E HN 0.649 nan 8.360 nan 0.000 0.442 51 T N 0.852 115.363 114.554 -0.071 0.000 2.795 51 T HA 0.501 4.851 4.350 0.001 0.000 0.282 51 T C -0.286 174.440 174.700 0.043 0.000 0.980 51 T CA -0.488 61.613 62.100 0.001 0.000 1.012 51 T CB 1.009 69.884 68.868 0.012 0.000 0.936 51 T HN 0.093 nan 8.240 nan 0.000 0.457 52 V N 3.359 123.344 119.914 0.118 0.000 2.577 52 V HA 0.444 4.564 4.120 0.001 0.000 0.303 52 V C 0.088 176.352 176.094 0.283 0.000 1.042 52 V CA -0.744 61.655 62.300 0.165 0.000 0.872 52 V CB 2.306 34.199 31.823 0.117 0.000 0.998 52 V HN 0.944 nan 8.190 nan 0.000 0.423 53 T N 4.951 119.651 114.554 0.242 0.000 2.795 53 T HA 0.624 4.974 4.350 0.001 0.000 0.282 53 T C -1.394 173.537 174.700 0.386 0.000 0.980 53 T CA -0.157 62.094 62.100 0.252 0.000 1.012 53 T CB 0.639 69.585 68.868 0.130 0.000 0.936 53 T HN 0.560 nan 8.240 nan 0.000 0.457 54 Y N 2.801 123.253 120.300 0.253 0.000 2.399 54 Y HA 0.254 4.805 4.550 0.001 0.000 0.327 54 Y C -0.428 175.590 175.900 0.196 0.000 1.111 54 Y CA -1.351 56.910 58.100 0.268 0.000 1.047 54 Y CB 0.986 39.705 38.460 0.431 0.000 1.259 54 Y HN 0.562 nan 8.280 nan 0.000 0.434 55 K N 4.795 124.968 120.400 -0.379 0.000 3.278 55 K HA -0.330 3.991 4.320 0.001 0.000 0.270 55 K C 0.141 176.652 176.600 -0.148 0.000 0.955 55 K CA 1.275 57.358 56.287 -0.340 0.000 0.723 55 K CB -1.310 30.904 32.500 -0.476 0.000 1.382 55 K HN 0.919 nan 8.250 nan 0.000 0.461 56 N N -1.305 117.339 118.700 -0.093 0.000 2.741 56 N HA -0.197 4.544 4.740 0.001 0.000 0.251 56 N C -0.768 174.678 175.510 -0.106 0.000 1.112 56 N CA 1.210 54.213 53.050 -0.078 0.000 0.750 56 N CB -0.496 37.943 38.487 -0.079 0.000 1.119 56 N HN 0.452 nan 8.380 nan 0.000 0.561 57 V N -0.422 119.412 119.914 -0.133 0.000 2.588 57 V HA 0.519 4.639 4.120 0.001 0.000 0.304 57 V C -0.193 175.716 176.094 -0.308 0.000 1.042 57 V CA -0.916 61.205 62.300 -0.299 0.000 0.877 57 V CB 1.771 33.285 31.823 -0.515 0.000 0.996 57 V HN 0.181 nan 8.190 nan 0.000 0.425 58 K N 6.171 126.417 120.400 -0.257 0.000 2.266 58 K HA 0.434 4.755 4.320 0.001 0.000 0.274 58 K C -1.274 175.239 176.600 -0.144 0.000 1.090 58 K CA -0.437 55.786 56.287 -0.106 0.000 0.925 58 K CB 0.269 32.744 32.500 -0.042 0.000 1.225 58 K HN 0.661 nan 8.250 nan 0.000 0.458 59 F N 3.145 123.139 119.950 0.073 0.000 2.445 59 F HA 0.184 4.711 4.527 0.001 0.000 0.359 59 F C 0.647 176.475 175.800 0.046 0.000 1.101 59 F CA -0.599 57.443 58.000 0.070 0.000 1.177 59 F CB 0.664 39.709 39.000 0.075 0.000 1.110 59 F HN 0.397 nan 8.300 nan 0.000 0.522 60 N N 3.790 122.625 118.700 0.226 0.000 2.500 60 N HA 0.247 4.987 4.740 0.001 0.000 0.236 60 N C -1.006 174.599 175.510 0.158 0.000 1.022 60 N CA -0.172 52.960 53.050 0.136 0.000 0.935 60 N CB 1.688 40.282 38.487 0.178 0.000 1.147 60 N HN 0.201 nan 8.380 nan 0.000 0.512 61 V N 2.632 122.550 119.914 0.006 0.000 2.347 61 V HA 0.327 4.447 4.120 0.001 0.000 0.280 61 V C -0.560 175.479 176.094 -0.092 0.000 1.021 61 V CA -0.844 61.480 62.300 0.041 0.000 0.847 61 V CB 0.455 32.275 31.823 -0.006 0.000 0.990 61 V HN 0.489 nan 8.190 nan 0.000 0.444 62 W N 2.932 124.251 121.300 0.032 0.000 2.316 62 W HA 0.489 5.149 4.660 0.000 0.000 0.308 62 W C 0.106 176.586 176.519 -0.065 0.000 1.106 62 W CA -0.635 56.720 57.345 0.017 0.000 1.262 62 W CB 0.762 30.222 29.460 -0.000 0.000 1.233 62 W HN 0.575 nan 8.180 nan 0.000 0.447 63 D N 3.264 123.739 120.400 0.125 0.000 2.373 63 D HA 0.379 5.020 4.640 0.001 0.000 0.227 63 D C -1.163 175.182 176.300 0.074 0.000 1.091 63 D CA -0.300 53.723 54.000 0.039 0.000 0.840 63 D CB 1.002 41.804 40.800 0.004 0.000 1.060 63 D HN 0.073 nan 8.370 nan 0.000 0.502 64 V N 3.512 123.403 119.914 -0.039 0.000 2.417 64 V HA 0.636 4.757 4.120 0.001 0.000 0.291 64 V C 1.332 177.525 176.094 0.165 0.000 1.024 64 V CA -0.984 61.316 62.300 0.000 0.000 0.861 64 V CB 1.526 33.179 31.823 -0.283 0.000 0.985 64 V HN 0.711 nan 8.190 nan 0.000 0.436 65 G N 2.866 111.811 108.800 0.241 0.000 2.287 65 G HA2 0.311 4.271 3.960 0.001 0.000 0.235 65 G HA3 0.311 4.271 3.960 0.001 0.000 0.235 65 G C 0.934 176.071 174.900 0.394 0.000 1.258 65 G CA 0.350 45.597 45.100 0.244 0.000 0.884 65 G HN 1.170 nan 8.290 nan 0.000 0.518 66 G N 1.614 110.600 108.800 0.310 0.000 3.159 66 G HA2 0.260 4.220 3.960 0.001 0.000 0.232 66 G HA3 0.260 4.220 3.960 0.001 0.000 0.232 66 G C 0.707 175.703 174.900 0.160 0.000 1.116 66 G CA -0.549 44.791 45.100 0.401 0.000 0.767 66 G HN 0.535 nan 8.290 nan 0.000 0.547 67 L N 0.895 122.170 121.223 0.087 0.000 2.514 67 L HA 0.029 4.369 4.340 0.001 0.000 0.280 67 L C 1.814 178.655 176.870 -0.047 0.000 1.223 67 L CA -0.324 54.529 54.840 0.022 0.000 0.864 67 L CB 0.767 42.840 42.059 0.022 0.000 1.118 67 L HN 0.123 nan 8.230 nan 0.000 0.494 68 D N 1.927 122.295 120.400 -0.054 0.000 2.126 68 D HA -0.232 4.408 4.640 0.001 0.000 0.190 68 D C 1.666 177.887 176.300 -0.132 0.000 1.001 68 D CA 1.902 55.842 54.000 -0.100 0.000 0.841 68 D CB 0.257 41.022 40.800 -0.058 0.000 0.949 68 D HN 0.470 nan 8.370 nan 0.000 0.446 69 K N -0.393 119.958 120.400 -0.082 0.000 2.439 69 K HA -0.004 4.317 4.320 0.001 0.000 0.197 69 K C 1.851 178.400 176.600 -0.085 0.000 1.041 69 K CA 0.900 57.143 56.287 -0.074 0.000 0.970 69 K CB -0.057 32.421 32.500 -0.038 0.000 0.773 69 K HN 0.519 nan 8.250 nan 0.000 0.479 70 I N -3.150 117.360 120.570 -0.099 0.000 3.956 70 I HA 0.107 4.278 4.170 0.001 0.000 0.333 70 I C 1.529 177.499 176.117 -0.244 0.000 1.302 70 I CA -0.232 61.015 61.300 -0.088 0.000 1.122 70 I CB 0.137 38.145 38.000 0.013 0.000 1.013 70 I HN -0.137 nan 8.210 nan 0.000 0.405 71 R N 1.790 122.007 120.500 -0.473 0.000 2.127 71 R HA -0.048 4.292 4.340 0.001 0.000 0.238 71 R C -0.505 175.360 176.300 -0.725 0.000 1.134 71 R CA 1.495 56.957 56.100 -1.064 0.000 0.975 71 R CB -1.544 28.079 30.300 -1.128 0.000 0.865 71 R HN 0.382 nan 8.270 nan 0.000 0.447 72 P HA -0.139 nan 4.420 nan 0.000 0.223 72 P C 0.781 177.927 177.300 -0.256 0.000 1.144 72 P CA 1.164 64.117 63.100 -0.246 0.000 0.783 72 P CB -0.009 31.598 31.700 -0.156 0.000 0.771 73 L N -3.237 117.889 121.223 -0.162 0.000 2.395 73 L HA -0.032 4.308 4.340 0.001 0.000 0.218 73 L C 2.015 178.961 176.870 0.128 0.000 1.130 73 L CA 0.459 55.284 54.840 -0.024 0.000 0.826 73 L CB -0.798 41.402 42.059 0.236 0.000 0.941 73 L HN 0.042 nan 8.230 nan 0.000 0.451 74 W N 1.608 122.863 121.300 -0.075 0.000 2.325 74 W HA -0.209 4.452 4.660 0.000 0.000 0.299 74 W C 2.756 179.015 176.519 -0.434 0.000 1.215 74 W CA 1.358 58.657 57.345 -0.076 0.000 1.244 74 W CB -0.806 28.656 29.460 0.003 0.000 1.140 74 W HN 0.328 nan 8.180 nan 0.000 0.523 75 R N -0.352 119.821 120.500 -0.544 0.000 2.193 75 R HA -0.151 4.189 4.340 0.001 0.000 0.229 75 R C 1.498 177.420 176.300 -0.631 0.000 1.110 75 R CA 1.634 57.058 56.100 -1.126 0.000 0.988 75 R CB -1.274 28.652 30.300 -0.624 0.000 0.871 75 R HN 0.199 nan 8.270 nan 0.000 0.458 76 H N -0.347 118.564 119.070 -0.264 0.000 2.545 76 H HA -0.060 4.497 4.556 0.001 0.000 0.282 76 H C 0.452 175.493 175.328 -0.480 0.000 1.020 76 H CA 0.857 56.702 56.048 -0.338 0.000 1.243 76 H CB -0.058 29.468 29.762 -0.392 0.000 1.377 76 H HN 0.398 nan 8.280 nan 0.000 0.581 77 Y N -1.781 118.404 120.300 -0.191 0.000 2.481 77 Y HA 0.041 4.591 4.550 0.001 0.000 0.247 77 Y C 1.483 177.347 175.900 -0.060 0.000 1.151 77 Y CA -0.498 57.470 58.100 -0.220 0.000 1.238 77 Y CB 0.179 38.508 38.460 -0.217 0.000 1.179 77 Y HN 0.004 nan 8.280 nan 0.000 0.524 78 Y N 0.694 121.020 120.300 0.043 0.000 2.145 78 Y HA -0.112 4.438 4.550 0.000 0.000 0.286 78 Y C 1.385 177.272 175.900 -0.021 0.000 1.145 78 Y CA 0.374 58.485 58.100 0.018 0.000 1.148 78 Y CB -1.291 37.190 38.460 0.034 0.000 0.981 78 Y HN -0.181 nan 8.280 nan 0.000 0.507 79 T N 0.589 115.219 114.554 0.128 0.000 2.871 79 T HA 0.314 4.664 4.350 0.001 0.000 0.296 79 T C 1.319 176.017 174.700 -0.002 0.000 0.998 79 T CA 1.191 63.318 62.100 0.045 0.000 1.162 79 T CB 0.056 68.930 68.868 0.010 0.000 0.947 79 T HN 0.679 nan 8.240 nan 0.000 0.536 80 G N 3.294 112.099 108.800 0.010 0.000 2.217 80 G HA2 -0.274 3.687 3.960 0.001 0.000 0.246 80 G HA3 -0.274 3.687 3.960 0.001 0.000 0.246 80 G C 0.388 175.301 174.900 0.021 0.000 0.990 80 G CA 0.006 45.108 45.100 0.004 0.000 0.627 80 G HN 0.812 nan 8.290 nan 0.000 0.522 81 T N 1.129 115.701 114.554 0.030 0.000 2.853 81 T HA 0.405 4.755 4.350 0.001 0.000 0.298 81 T C 1.337 176.067 174.700 0.050 0.000 0.978 81 T CA 0.764 62.894 62.100 0.051 0.000 1.152 81 T CB 1.359 70.265 68.868 0.063 0.000 0.914 81 T HN 0.455 nan 8.240 nan 0.000 0.539 82 Q N 1.431 121.274 119.800 0.071 0.000 2.392 82 Q HA 0.260 4.601 4.340 0.001 0.000 0.219 82 Q C 1.047 177.095 176.000 0.080 0.000 0.895 82 Q CA -0.179 55.661 55.803 0.062 0.000 0.929 82 Q CB 0.832 29.604 28.738 0.056 0.000 1.077 82 Q HN 0.764 nan 8.270 nan 0.000 0.532 83 G N 0.656 109.524 108.800 0.112 0.000 2.701 83 G HA2 0.499 4.459 3.960 0.001 0.000 0.300 83 G HA3 0.499 4.459 3.960 0.001 0.000 0.300 83 G C -2.064 172.903 174.900 0.112 0.000 1.410 83 G CA -0.574 44.607 45.100 0.134 0.000 1.014 83 G HN 0.010 nan 8.290 nan 0.000 0.509 84 L N 2.752 124.029 121.223 0.090 0.000 2.275 84 L HA 0.668 5.008 4.340 0.001 0.000 0.288 84 L C -0.374 176.529 176.870 0.055 0.000 1.046 84 L CA -0.725 54.148 54.840 0.055 0.000 0.805 84 L CB 0.871 42.937 42.059 0.012 0.000 1.193 84 L HN 0.417 nan 8.230 nan 0.000 0.426 85 I N 5.766 126.355 120.570 0.031 0.000 2.312 85 I HA 0.224 4.394 4.170 0.001 0.000 0.290 85 I C -0.981 175.156 176.117 0.032 0.000 1.008 85 I CA -0.310 60.985 61.300 -0.009 0.000 1.226 85 I CB 0.879 38.872 38.000 -0.012 0.000 1.371 85 I HN 0.542 nan 8.210 nan 0.000 0.468 86 F N 7.773 127.655 119.950 -0.113 0.000 2.388 86 F HA 0.477 5.004 4.527 0.000 0.000 0.358 86 F C -0.356 175.422 175.800 -0.036 0.000 1.122 86 F CA -0.553 57.384 58.000 -0.105 0.000 1.056 86 F CB 1.033 39.956 39.000 -0.129 0.000 1.155 86 F HN 0.036 nan 8.300 nan 0.000 0.461 87 V N 6.769 126.441 119.914 -0.403 0.000 2.439 87 V HA 0.488 4.608 4.120 0.001 0.000 0.282 87 V C -0.459 175.441 176.094 -0.323 0.000 1.039 87 V CA -0.743 61.439 62.300 -0.197 0.000 0.913 87 V CB 1.358 33.111 31.823 -0.118 0.000 0.983 87 V HN 0.507 nan 8.190 nan 0.000 0.460 88 V N 3.235 123.091 119.914 -0.097 0.000 2.487 88 V HA 0.347 4.467 4.120 0.001 0.000 0.298 88 V C -0.343 175.735 176.094 -0.027 0.000 1.028 88 V CA -0.673 61.599 62.300 -0.047 0.000 0.860 88 V CB 2.034 33.895 31.823 0.064 0.000 0.991 88 V HN 0.912 nan 8.190 nan 0.000 0.427 89 D N 3.080 123.461 120.400 -0.031 0.000 2.344 89 D HA 0.096 4.736 4.640 0.001 0.000 0.253 89 D C 0.874 177.168 176.300 -0.009 0.000 1.255 89 D CA -0.055 53.931 54.000 -0.022 0.000 0.894 89 D CB 1.059 41.846 40.800 -0.021 0.000 1.067 89 D HN 0.601 nan 8.370 nan 0.000 0.492 90 C N 3.349 122.642 119.300 -0.011 0.000 2.522 90 C HA 0.154 4.614 4.460 0.001 0.000 0.271 90 C C 2.186 177.167 174.990 -0.015 0.000 1.425 90 C CA 0.533 59.544 59.018 -0.012 0.000 1.751 90 C CB -1.245 26.485 27.740 -0.016 0.000 1.775 90 C HN 0.747 nan 8.230 nan 0.000 0.557 91 A N -0.429 122.383 122.820 -0.013 0.000 2.178 91 A HA 0.033 4.354 4.320 0.001 0.000 0.211 91 A C 0.909 178.489 177.584 -0.007 0.000 1.157 91 A CA 0.705 52.736 52.037 -0.011 0.000 0.780 91 A CB -0.182 18.811 19.000 -0.012 0.000 0.828 91 A HN 0.457 nan 8.150 nan 0.000 0.476 92 D N 0.127 120.524 120.400 -0.005 0.000 2.639 92 D HA 0.249 4.889 4.640 0.001 0.000 0.233 92 D C 1.148 177.451 176.300 0.004 0.000 1.161 92 D CA -0.209 53.791 54.000 0.001 0.000 1.003 92 D CB -0.019 40.783 40.800 0.003 0.000 1.034 92 D HN 0.279 nan 8.370 nan 0.000 0.514 93 R N 0.509 121.009 120.500 0.000 0.000 2.115 93 R HA -0.074 4.266 4.340 0.001 0.000 0.230 93 R C 1.028 177.331 176.300 0.005 0.000 1.111 93 R CA 0.829 56.929 56.100 0.000 0.000 0.976 93 R CB 0.256 30.553 30.300 -0.005 0.000 0.870 93 R HN 0.251 nan 8.270 nan 0.000 0.445 94 D N 0.204 120.607 120.400 0.006 0.000 2.218 94 D HA -0.115 4.525 4.640 0.001 0.000 0.204 94 D C 1.270 177.578 176.300 0.013 0.000 0.976 94 D CA 1.159 55.163 54.000 0.007 0.000 0.853 94 D CB 0.097 40.901 40.800 0.006 0.000 0.939 94 D HN 0.182 nan 8.370 nan 0.000 0.481 95 R N -0.324 120.188 120.500 0.019 0.000 2.472 95 R HA 0.162 4.502 4.340 0.001 0.000 0.279 95 R C 1.520 177.847 176.300 0.046 0.000 0.953 95 R CA -0.277 55.841 56.100 0.031 0.000 1.088 95 R CB 0.414 30.733 30.300 0.033 0.000 1.197 95 R HN 0.046 nan 8.270 nan 0.000 0.536 96 I N 1.896 122.488 120.570 0.036 0.000 2.264 96 I HA -0.272 3.898 4.170 0.001 0.000 0.248 96 I C 1.471 177.619 176.117 0.052 0.000 1.111 96 I CA 1.757 63.084 61.300 0.046 0.000 1.382 96 I CB -0.013 38.001 38.000 0.023 0.000 1.060 96 I HN 0.087 nan 8.210 nan 0.000 0.418 97 D N -0.032 120.389 120.400 0.036 0.000 2.144 97 D HA -0.235 4.405 4.640 0.001 0.000 0.200 97 D C 2.002 178.332 176.300 0.050 0.000 0.978 97 D CA 1.295 55.314 54.000 0.031 0.000 0.833 97 D CB -0.098 40.710 40.800 0.015 0.000 0.961 97 D HN 0.563 nan 8.370 nan 0.000 0.470 98 E N 0.768 121.004 120.200 0.060 0.000 2.077 98 E HA -0.150 4.200 4.350 0.001 0.000 0.193 98 E C 2.036 178.720 176.600 0.140 0.000 0.989 98 E CA 0.963 57.411 56.400 0.079 0.000 0.800 98 E CB 0.062 29.802 29.700 0.066 0.000 0.746 98 E HN 0.134 nan 8.360 nan 0.000 0.452 99 A N 1.682 124.604 122.820 0.170 0.000 1.902 99 A HA -0.232 4.088 4.320 0.001 0.000 0.217 99 A C 2.206 179.929 177.584 0.232 0.000 1.181 99 A CA 1.721 53.942 52.037 0.307 0.000 0.623 99 A CB -0.655 18.525 19.000 0.300 0.000 0.818 99 A HN 0.288 nan 8.150 nan 0.000 0.443 100 R N -0.340 120.232 120.500 0.121 0.000 2.083 100 R HA -0.241 4.099 4.340 0.001 0.000 0.237 100 R C 2.447 178.818 176.300 0.118 0.000 1.137 100 R CA 2.019 58.166 56.100 0.079 0.000 0.951 100 R CB -0.450 29.887 30.300 0.062 0.000 0.851 100 R HN 0.721 nan 8.270 nan 0.000 0.434 101 Q N -0.012 119.845 119.800 0.094 0.000 2.061 101 Q HA -0.215 4.125 4.340 0.001 0.000 0.204 101 Q C 1.613 177.679 176.000 0.110 0.000 0.984 101 Q CA 1.865 57.718 55.803 0.083 0.000 0.846 101 Q CB 0.001 28.774 28.738 0.058 0.000 0.902 101 Q HN 0.410 nan 8.270 nan 0.000 0.421 102 E N 0.619 120.916 120.200 0.161 0.000 2.072 102 E HA -0.175 4.175 4.350 0.001 0.000 0.191 102 E C 2.122 178.798 176.600 0.126 0.000 0.985 102 E CA 0.763 57.324 56.400 0.268 0.000 0.801 102 E CB -0.437 29.575 29.700 0.520 0.000 0.750 102 E HN 0.335 nan 8.360 nan 0.000 0.452 103 L N 1.439 122.516 121.223 -0.242 0.000 1.989 103 L HA -0.193 4.148 4.340 0.001 0.000 0.211 103 L C 2.263 178.858 176.870 -0.459 0.000 1.071 103 L CA 1.942 56.308 54.840 -0.789 0.000 0.749 103 L CB -0.724 40.593 42.059 -1.236 0.000 0.890 103 L HN 0.174 nan 8.230 nan 0.000 0.431 104 H N -0.354 118.578 119.070 -0.231 0.000 2.389 104 H HA -0.067 4.490 4.556 0.000 0.000 0.299 104 H C 2.399 177.677 175.328 -0.082 0.000 1.081 104 H CA 1.527 57.482 56.048 -0.155 0.000 1.345 104 H CB 0.033 29.718 29.762 -0.128 0.000 1.393 104 H HN 0.405 nan 8.280 nan 0.000 0.520 105 R N 0.281 120.827 120.500 0.077 0.000 2.083 105 R HA -0.118 4.222 4.340 0.001 0.000 0.237 105 R C 2.501 178.849 176.300 0.080 0.000 1.137 105 R CA 1.361 57.517 56.100 0.093 0.000 0.951 105 R CB -0.193 30.188 30.300 0.136 0.000 0.851 105 R HN 0.247 nan 8.270 nan 0.000 0.434 106 I N 0.958 121.561 120.570 0.055 0.000 2.142 106 I HA -0.274 3.896 4.170 0.001 0.000 0.240 106 I C 2.421 178.396 176.117 -0.236 0.000 1.078 106 I CA 1.409 62.673 61.300 -0.061 0.000 1.343 106 I CB -0.359 37.614 38.000 -0.044 0.000 1.046 106 I HN 0.210 nan 8.210 nan 0.000 0.405 107 I N -1.770 118.680 120.570 -0.201 0.000 2.830 107 I HA -0.109 4.062 4.170 0.001 0.000 0.263 107 I C 1.718 177.766 176.117 -0.116 0.000 1.230 107 I CA 1.384 62.571 61.300 -0.188 0.000 1.480 107 I CB -0.565 37.309 38.000 -0.211 0.000 1.095 107 I HN 0.227 nan 8.210 nan 0.000 0.455 108 N N 1.314 119.972 118.700 -0.071 0.000 2.463 108 N HA -0.040 4.700 4.740 0.001 0.000 0.181 108 N C 0.294 175.793 175.510 -0.018 0.000 1.078 108 N CA 0.365 53.401 53.050 -0.023 0.000 0.902 108 N CB -0.116 38.380 38.487 0.014 0.000 0.970 108 N HN 0.506 nan 8.380 nan 0.000 0.451 109 D N 1.124 121.496 120.400 -0.046 0.000 2.425 109 D HA 0.015 4.656 4.640 0.001 0.000 0.247 109 D C 1.018 177.309 176.300 -0.016 0.000 1.147 109 D CA -0.062 53.938 54.000 -0.002 0.000 0.879 109 D CB 1.091 41.905 40.800 0.023 0.000 1.179 109 D HN 0.066 nan 8.370 nan 0.000 0.456 110 R N 2.292 122.807 120.500 0.026 0.000 2.133 110 R HA -0.160 4.180 4.340 0.001 0.000 0.247 110 R C 1.337 177.648 176.300 0.019 0.000 1.151 110 R CA 1.081 57.193 56.100 0.021 0.000 0.971 110 R CB 0.085 30.404 30.300 0.033 0.000 0.866 110 R HN 0.518 nan 8.270 nan 0.000 0.447 111 E N -0.340 119.889 120.200 0.047 0.000 2.511 111 E HA -0.030 4.320 4.350 0.001 0.000 0.196 111 E C 1.159 177.755 176.600 -0.007 0.000 1.066 111 E CA 0.608 57.044 56.400 0.061 0.000 0.871 111 E CB 0.300 30.096 29.700 0.160 0.000 0.863 111 E HN 0.291 nan 8.360 nan 0.000 0.520 112 M N -0.242 119.295 119.600 -0.104 0.000 2.346 112 M HA 0.115 4.595 4.480 0.001 0.000 0.280 112 M C 1.598 177.845 176.300 -0.089 0.000 1.075 112 M CA 0.134 55.334 55.300 -0.166 0.000 0.989 112 M CB 0.145 32.512 32.600 -0.388 0.000 1.447 112 M HN 0.057 nan 8.290 nan 0.000 0.511 113 R N -0.009 120.463 120.500 -0.047 0.000 2.152 113 R HA -0.089 4.251 4.340 0.001 0.000 0.232 113 R C 0.398 176.696 176.300 -0.004 0.000 1.117 113 R CA 1.563 57.650 56.100 -0.022 0.000 0.981 113 R CB -0.257 30.038 30.300 -0.007 0.000 0.870 113 R HN 0.113 nan 8.270 nan 0.000 0.451 114 D N 0.647 121.045 120.400 -0.003 0.000 2.369 114 D HA 0.193 4.833 4.640 0.001 0.000 0.211 114 D C -0.186 176.125 176.300 0.017 0.000 1.077 114 D CA 0.295 54.301 54.000 0.009 0.000 0.842 114 D CB 0.871 41.675 40.800 0.007 0.000 0.947 114 D HN 0.382 nan 8.370 nan 0.000 0.509 115 A N 1.510 124.337 122.820 0.011 0.000 2.409 115 A HA 0.437 4.757 4.320 0.001 0.000 0.262 115 A C 0.683 178.309 177.584 0.070 0.000 1.113 115 A CA -0.540 51.515 52.037 0.030 0.000 0.790 115 A CB -0.022 18.981 19.000 0.005 0.000 1.046 115 A HN 0.284 nan 8.150 nan 0.000 0.496 116 I N -0.169 120.465 120.570 0.106 0.000 2.823 116 I HA 0.555 4.726 4.170 0.001 0.000 0.290 116 I C -0.624 175.653 176.117 0.268 0.000 1.091 116 I CA -0.240 61.185 61.300 0.209 0.000 1.365 116 I CB 0.634 38.733 38.000 0.163 0.000 1.427 116 I HN 0.459 nan 8.210 nan 0.000 0.583 117 I N 5.703 126.495 120.570 0.370 0.000 2.411 117 I HA 0.295 4.465 4.170 0.001 0.000 0.284 117 I C -0.823 175.347 176.117 0.089 0.000 1.012 117 I CA -0.509 60.910 61.300 0.198 0.000 1.119 117 I CB 1.675 39.742 38.000 0.112 0.000 1.261 117 I HN 0.482 nan 8.210 nan 0.000 0.448 118 L N 8.350 129.585 121.223 0.020 0.000 2.272 118 L HA 0.583 4.923 4.340 0.001 0.000 0.289 118 L C -0.677 176.063 176.870 -0.218 0.000 1.032 118 L CA 0.027 54.731 54.840 -0.226 0.000 0.810 118 L CB 0.846 42.765 42.059 -0.233 0.000 1.205 118 L HN 0.414 nan 8.230 nan 0.000 0.422 119 I N 5.736 126.185 120.570 -0.201 0.000 2.312 119 I HA 0.225 4.395 4.170 0.001 0.000 0.290 119 I C -0.751 175.294 176.117 -0.121 0.000 1.008 119 I CA -0.281 60.969 61.300 -0.082 0.000 1.226 119 I CB 0.620 38.604 38.000 -0.027 0.000 1.371 119 I HN 0.435 nan 8.210 nan 0.000 0.468 120 F N 5.220 125.168 119.950 -0.003 0.000 2.413 120 F HA 0.322 4.850 4.527 0.001 0.000 0.359 120 F C 0.916 176.695 175.800 -0.034 0.000 1.122 120 F CA -0.727 57.253 58.000 -0.033 0.000 1.160 120 F CB 0.959 39.920 39.000 -0.065 0.000 1.146 120 F HN 0.468 nan 8.300 nan 0.000 0.514 121 A N 4.313 127.241 122.820 0.179 0.000 2.915 121 A HA 0.227 4.547 4.320 0.001 0.000 0.292 121 A C 0.332 177.952 177.584 0.059 0.000 1.632 121 A CA -0.363 51.723 52.037 0.081 0.000 1.337 121 A CB -0.901 18.120 19.000 0.036 0.000 1.111 121 A HN 0.684 nan 8.150 nan 0.000 0.569 122 N N 1.119 119.839 118.700 0.034 0.000 2.463 122 N HA 0.300 5.040 4.740 0.001 0.000 0.270 122 N C 0.086 175.576 175.510 -0.033 0.000 1.205 122 N CA -0.109 52.926 53.050 -0.025 0.000 0.974 122 N CB 0.314 38.762 38.487 -0.065 0.000 1.197 122 N HN 0.465 nan 8.380 nan 0.000 0.504 123 K N 0.100 120.469 120.400 -0.051 0.000 3.251 123 K HA -0.179 4.142 4.320 0.001 0.000 0.282 123 K C 0.064 176.649 176.600 -0.026 0.000 1.201 123 K CA 0.173 56.436 56.287 -0.040 0.000 0.827 123 K CB -1.200 31.279 32.500 -0.034 0.000 1.286 123 K HN 0.601 nan 8.250 nan 0.000 0.503 124 Q N 0.943 120.730 119.800 -0.022 0.000 2.297 124 Q HA -0.169 4.171 4.340 0.001 0.000 0.208 124 Q C 1.695 177.690 176.000 -0.009 0.000 0.981 124 Q CA 2.048 57.845 55.803 -0.011 0.000 0.876 124 Q CB -0.138 28.599 28.738 -0.001 0.000 0.921 124 Q HN 0.688 nan 8.270 nan 0.000 0.446 125 D N -0.382 120.009 120.400 -0.016 0.000 2.264 125 D HA -0.131 4.509 4.640 0.001 0.000 0.208 125 D C 0.598 176.892 176.300 -0.010 0.000 0.966 125 D CA 0.209 54.201 54.000 -0.012 0.000 0.864 125 D CB -0.126 40.663 40.800 -0.018 0.000 0.933 125 D HN 0.208 nan 8.370 nan 0.000 0.499 126 L N 2.144 123.360 121.223 -0.012 0.000 2.397 126 L HA 0.234 4.574 4.340 0.001 0.000 0.271 126 L C -1.911 174.955 176.870 -0.006 0.000 1.148 126 L CA -1.883 52.951 54.840 -0.010 0.000 0.825 126 L CB 0.533 42.585 42.059 -0.013 0.000 1.117 126 L HN -0.136 nan 8.230 nan 0.000 0.456 127 P HA -0.059 nan 4.420 nan 0.000 0.268 127 P C -0.041 177.258 177.300 -0.003 0.000 1.204 127 P CA 0.162 63.261 63.100 -0.002 0.000 0.768 127 P CB 0.661 32.361 31.700 -0.001 0.000 0.842 128 D N -0.542 119.858 120.400 -0.000 0.000 3.076 128 D HA -0.174 4.466 4.640 0.001 0.000 0.218 128 D C 0.026 176.322 176.300 -0.008 0.000 1.156 128 D CA 1.109 55.108 54.000 -0.002 0.000 0.921 128 D CB -0.929 39.870 40.800 -0.002 0.000 1.113 128 D HN 0.613 nan 8.370 nan 0.000 0.418 129 A N 0.414 123.228 122.820 -0.009 0.000 2.511 129 A HA 0.354 4.674 4.320 0.001 0.000 0.242 129 A C 1.026 178.595 177.584 -0.026 0.000 1.069 129 A CA 0.193 52.221 52.037 -0.016 0.000 0.763 129 A CB 0.227 19.218 19.000 -0.014 0.000 1.001 129 A HN 0.302 nan 8.150 nan 0.000 0.498 130 M N 3.078 122.654 119.600 -0.039 0.000 2.238 130 M HA 0.080 4.560 4.480 0.001 0.000 0.350 130 M C 0.508 176.755 176.300 -0.089 0.000 1.321 130 M CA 0.408 55.664 55.300 -0.074 0.000 1.097 130 M CB 0.368 32.923 32.600 -0.074 0.000 1.713 130 M HN 0.550 nan 8.290 nan 0.000 0.455 131 K N 3.760 124.072 120.400 -0.147 0.000 2.138 131 K HA 0.201 4.522 4.320 0.001 0.000 0.251 131 K C -1.772 174.730 176.600 -0.164 0.000 1.015 131 K CA -1.500 54.713 56.287 -0.123 0.000 0.917 131 K CB 0.044 32.506 32.500 -0.063 0.000 1.021 131 K HN 0.273 nan 8.250 nan 0.000 0.485 132 P HA -0.220 nan 4.420 nan 0.000 0.217 132 P C 1.194 178.467 177.300 -0.045 0.000 1.151 132 P CA 1.554 64.628 63.100 -0.043 0.000 0.849 132 P CB -0.125 31.565 31.700 -0.016 0.000 0.787 133 H N -0.353 118.709 119.070 -0.014 0.000 2.423 133 H HA -0.001 4.556 4.556 0.000 0.000 0.297 133 H C 1.355 176.681 175.328 -0.003 0.000 1.075 133 H CA 1.213 57.258 56.048 -0.005 0.000 1.342 133 H CB -0.650 29.110 29.762 -0.003 0.000 1.395 133 H HN 0.220 nan 8.280 nan 0.000 0.530 134 E N 0.607 120.454 120.200 -0.587 0.000 2.112 134 E HA -0.046 4.305 4.350 0.001 0.000 0.190 134 E C 2.311 178.820 176.600 -0.152 0.000 0.979 134 E CA 0.422 56.620 56.400 -0.336 0.000 0.814 134 E CB 0.261 29.737 29.700 -0.373 0.000 0.762 134 E HN 0.300 nan 8.360 nan 0.000 0.460 135 I N 1.803 122.291 120.570 -0.136 0.000 2.208 135 I HA -0.276 3.895 4.170 0.001 0.000 0.245 135 I C 2.547 178.617 176.117 -0.079 0.000 1.097 135 I CA 1.391 62.644 61.300 -0.079 0.000 1.363 135 I CB -1.224 36.741 38.000 -0.059 0.000 1.051 135 I HN 0.211 nan 8.210 nan 0.000 0.413 136 Q N 0.919 120.680 119.800 -0.065 0.000 2.112 136 Q HA -0.252 4.088 4.340 0.001 0.000 0.206 136 Q C 2.086 178.047 176.000 -0.065 0.000 0.987 136 Q CA 1.791 57.556 55.803 -0.064 0.000 0.858 136 Q CB -0.095 28.666 28.738 0.039 0.000 0.905 136 Q HN 0.535 nan 8.270 nan 0.000 0.420 137 E N 0.240 120.420 120.200 -0.034 0.000 2.051 137 E HA -0.107 4.243 4.350 0.001 0.000 0.189 137 E C 1.795 178.373 176.600 -0.037 0.000 0.979 137 E CA 0.771 57.157 56.400 -0.023 0.000 0.803 137 E CB 0.146 29.845 29.700 -0.001 0.000 0.761 137 E HN 0.309 nan 8.360 nan 0.000 0.451 138 K N 0.206 120.582 120.400 -0.041 0.000 2.296 138 K HA 0.033 4.353 4.320 0.001 0.000 0.200 138 K C 1.972 178.557 176.600 -0.025 0.000 1.048 138 K CA 0.365 56.634 56.287 -0.030 0.000 0.966 138 K CB 0.160 32.644 32.500 -0.026 0.000 0.754 138 K HN 0.194 nan 8.250 nan 0.000 0.466 139 L N 0.239 121.436 121.223 -0.044 0.000 2.592 139 L HA 0.122 4.463 4.340 0.001 0.000 0.227 139 L C 0.768 177.644 176.870 0.010 0.000 1.127 139 L CA 0.008 54.822 54.840 -0.043 0.000 0.884 139 L CB -0.155 41.832 42.059 -0.120 0.000 1.065 139 L HN 0.299 nan 8.230 nan 0.000 0.457 140 G N 0.789 109.573 108.800 -0.028 0.000 2.305 140 G HA2 -0.293 3.668 3.960 0.001 0.000 0.287 140 G HA3 -0.293 3.668 3.960 0.001 0.000 0.287 140 G C 0.851 175.730 174.900 -0.035 0.000 1.036 140 G CA 0.332 45.413 45.100 -0.031 0.000 0.887 140 G HN 0.380 nan 8.290 nan 0.000 0.505 141 L N -0.925 120.178 121.223 -0.201 0.000 2.191 141 L HA -0.068 4.272 4.340 0.001 0.000 0.212 141 L C 2.926 179.632 176.870 -0.274 0.000 1.103 141 L CA 1.772 56.310 54.840 -0.502 0.000 0.769 141 L CB -0.595 40.874 42.059 -0.983 0.000 0.908 141 L HN 0.426 nan 8.230 nan 0.000 0.438 142 T N -0.124 114.390 114.554 -0.068 0.000 2.897 142 T HA -0.131 4.219 4.350 0.001 0.000 0.271 142 T C 1.870 176.600 174.700 0.049 0.000 1.084 142 T CA 1.122 63.255 62.100 0.055 0.000 1.123 142 T CB -0.061 68.836 68.868 0.049 0.000 0.865 142 T HN 0.323 nan 8.240 nan 0.000 0.496 143 R N 0.286 120.789 120.500 0.005 0.000 2.276 143 R HA 0.252 4.593 4.340 0.001 0.000 0.196 143 R C 0.828 177.156 176.300 0.047 0.000 0.961 143 R CA 0.056 56.161 56.100 0.008 0.000 1.024 143 R CB -0.140 30.121 30.300 -0.064 0.000 0.940 143 R HN 0.427 nan 8.270 nan 0.000 0.480 144 I N 2.740 123.338 120.570 0.046 0.000 2.683 144 I HA -0.042 4.128 4.170 0.001 0.000 0.286 144 I C 0.315 176.507 176.117 0.125 0.000 1.175 144 I CA 0.539 61.867 61.300 0.047 0.000 1.429 144 I CB 0.247 38.171 38.000 -0.128 0.000 1.371 144 I HN -0.133 nan 8.210 nan 0.000 0.569 145 R N 5.218 125.778 120.500 0.100 0.000 2.534 145 R HA 0.266 4.607 4.340 0.001 0.000 0.301 145 R C -0.646 175.713 176.300 0.097 0.000 0.961 145 R CA -0.727 55.433 56.100 0.099 0.000 0.871 145 R CB 1.315 31.654 30.300 0.063 0.000 1.170 145 R HN 0.626 nan 8.270 nan 0.000 0.446 146 D N 1.738 122.200 120.400 0.103 0.000 2.800 146 D HA -0.179 4.462 4.640 0.001 0.000 0.232 146 D C -0.576 175.783 176.300 0.098 0.000 1.137 146 D CA 1.121 55.170 54.000 0.083 0.000 0.718 146 D CB -0.419 40.413 40.800 0.054 0.000 1.084 146 D HN 0.424 nan 8.370 nan 0.000 0.432 147 R N 0.015 120.609 120.500 0.157 0.000 2.795 147 R HA 0.462 4.802 4.340 0.001 0.000 0.275 147 R C -0.269 176.182 176.300 0.251 0.000 0.981 147 R CA -0.917 55.297 56.100 0.190 0.000 0.917 147 R CB 1.081 31.498 30.300 0.195 0.000 1.202 147 R HN -0.108 nan 8.270 nan 0.000 0.469 148 N N 2.542 121.380 118.700 0.231 0.000 2.414 148 N HA 0.305 5.045 4.740 0.001 0.000 0.256 148 N C -0.979 174.808 175.510 0.461 0.000 1.029 148 N CA -0.285 52.920 53.050 0.258 0.000 0.948 148 N CB 0.838 39.452 38.487 0.211 0.000 1.102 148 N HN 0.417 nan 8.380 nan 0.000 0.496 149 W N 3.226 124.678 121.300 0.253 0.000 3.062 149 W HA 0.567 5.227 4.660 0.000 0.000 0.336 149 W C -1.925 174.493 176.519 -0.168 0.000 1.224 149 W CA -0.948 56.410 57.345 0.020 0.000 1.159 149 W CB 0.704 30.128 29.460 -0.059 0.000 1.454 149 W HN 0.375 nan 8.180 nan 0.000 0.569 150 Y N 0.769 120.866 120.300 -0.338 0.000 2.480 150 Y HA 0.449 4.999 4.550 0.001 0.000 0.329 150 Y C -1.653 174.052 175.900 -0.326 0.000 1.127 150 Y CA -0.912 56.808 58.100 -0.632 0.000 1.037 150 Y CB 1.903 39.279 38.460 -1.806 0.000 1.320 150 Y HN 0.339 nan 8.280 nan 0.000 0.446 151 V N 5.661 125.294 119.914 -0.470 0.000 2.347 151 V HA 0.370 4.490 4.120 0.001 0.000 0.280 151 V C -0.666 175.216 176.094 -0.354 0.000 1.021 151 V CA -0.547 61.583 62.300 -0.283 0.000 0.847 151 V CB 1.199 32.945 31.823 -0.128 0.000 0.990 151 V HN 0.656 nan 8.190 nan 0.000 0.444 152 Q N 8.661 128.406 119.800 -0.092 0.000 2.325 152 Q HA 0.479 4.819 4.340 0.001 0.000 0.262 152 Q C -2.658 173.445 176.000 0.172 0.000 0.968 152 Q CA -2.029 53.833 55.803 0.098 0.000 0.877 152 Q CB 2.233 31.095 28.738 0.206 0.000 1.253 152 Q HN 0.434 nan 8.270 nan 0.000 0.448 153 P HA 0.149 nan 4.420 nan 0.000 0.271 153 P C -1.129 176.243 177.300 0.119 0.000 1.218 153 P CA -0.039 63.122 63.100 0.102 0.000 0.780 153 P CB 1.186 32.922 31.700 0.060 0.000 0.901 154 S N 1.262 116.995 115.700 0.054 0.000 2.570 154 S HA 0.487 4.958 4.470 0.001 0.000 0.270 154 S C -1.351 173.198 174.600 -0.085 0.000 1.149 154 S CA -0.770 57.400 58.200 -0.050 0.000 0.837 154 S CB 1.274 64.333 63.200 -0.235 0.000 1.124 154 S HN 0.649 nan 8.310 nan 0.000 0.465 155 C N 2.177 121.408 119.300 -0.115 0.000 2.455 155 C HA 0.804 5.264 4.460 0.001 0.000 0.321 155 C C 1.459 176.360 174.990 -0.148 0.000 1.102 155 C CA 0.189 59.144 59.018 -0.105 0.000 1.413 155 C CB -0.286 27.418 27.740 -0.060 0.000 1.952 155 C HN 1.209 nan 8.230 nan 0.000 0.428 156 A N 3.546 126.256 122.820 -0.182 0.000 2.067 156 A HA -0.051 4.269 4.320 0.001 0.000 0.219 156 A C 2.109 179.616 177.584 -0.129 0.000 1.158 156 A CA 2.322 54.236 52.037 -0.206 0.000 0.661 156 A CB -0.582 18.287 19.000 -0.217 0.000 0.801 156 A HN 1.104 nan 8.150 nan 0.000 0.452 157 T N -1.585 112.914 114.554 -0.091 0.000 2.777 157 T HA -0.139 4.212 4.350 0.001 0.000 0.266 157 T C 2.033 176.704 174.700 -0.048 0.000 1.040 157 T CA 1.839 63.903 62.100 -0.059 0.000 1.141 157 T CB -0.673 68.168 68.868 -0.045 0.000 0.868 157 T HN 0.676 nan 8.240 nan 0.000 0.444 158 S N 0.544 116.215 115.700 -0.049 0.000 2.478 158 S HA 0.432 4.902 4.470 0.001 0.000 0.222 158 S C 2.091 176.672 174.600 -0.031 0.000 1.008 158 S CA 0.638 58.819 58.200 -0.031 0.000 0.928 158 S CB -0.479 62.708 63.200 -0.021 0.000 0.781 158 S HN 1.215 nan 8.310 nan 0.000 0.518 159 G N 1.048 109.806 108.800 -0.070 0.000 2.195 159 G HA2 -0.199 3.761 3.960 0.001 0.000 0.246 159 G HA3 -0.199 3.761 3.960 0.001 0.000 0.246 159 G C -0.468 174.389 174.900 -0.071 0.000 0.984 159 G CA -0.002 45.046 45.100 -0.087 0.000 0.633 159 G HN 0.543 nan 8.290 nan 0.000 0.525 160 D N 0.694 121.069 120.400 -0.042 0.000 2.533 160 D HA 0.422 5.063 4.640 0.001 0.000 0.236 160 D C 1.498 177.779 176.300 -0.033 0.000 1.137 160 D CA 2.077 56.071 54.000 -0.010 0.000 0.867 160 D CB 0.437 41.236 40.800 -0.001 0.000 1.170 160 D HN 1.345 nan 8.370 nan 0.000 0.474 161 G N 1.739 110.556 108.800 0.028 0.000 2.253 161 G HA2 -0.323 3.637 3.960 0.001 0.000 0.251 161 G HA3 -0.323 3.637 3.960 0.001 0.000 0.251 161 G C 1.229 176.182 174.900 0.089 0.000 0.998 161 G CA 0.359 45.506 45.100 0.078 0.000 0.621 161 G HN 0.488 nan 8.290 nan 0.000 0.524 162 L N -0.990 120.157 121.223 -0.126 0.000 2.027 162 L HA 0.012 4.352 4.340 0.001 0.000 0.206 162 L C 2.572 179.316 176.870 -0.209 0.000 1.074 162 L CA 1.746 56.410 54.840 -0.294 0.000 0.745 162 L CB -0.542 41.161 42.059 -0.593 0.000 0.898 162 L HN 0.313 nan 8.230 nan 0.000 0.433 163 Y N 0.394 120.638 120.300 -0.093 0.000 2.373 163 Y HA -0.181 4.369 4.550 0.000 0.000 0.293 163 Y C 2.515 178.427 175.900 0.021 0.000 1.129 163 Y CA 0.817 58.789 58.100 -0.214 0.000 1.226 163 Y CB -0.328 37.957 38.460 -0.292 0.000 1.000 163 Y HN 0.161 nan 8.280 nan 0.000 0.549 164 E N -0.348 119.991 120.200 0.231 0.000 2.077 164 E HA -0.146 4.204 4.350 0.001 0.000 0.193 164 E C 2.542 179.275 176.600 0.222 0.000 0.989 164 E CA 1.282 57.822 56.400 0.234 0.000 0.800 164 E CB -0.729 29.102 29.700 0.218 0.000 0.746 164 E HN 0.470 nan 8.360 nan 0.000 0.452 165 G N 0.648 109.594 108.800 0.244 0.000 2.421 165 G HA2 -0.235 3.725 3.960 0.001 0.000 0.216 165 G HA3 -0.235 3.725 3.960 0.001 0.000 0.216 165 G C 1.512 176.471 174.900 0.099 0.000 1.171 165 G CA 0.696 45.874 45.100 0.130 0.000 0.775 165 G HN 0.157 nan 8.290 nan 0.000 0.543 166 L N 0.476 121.733 121.223 0.057 0.000 2.083 166 L HA -0.098 4.242 4.340 0.001 0.000 0.209 166 L C 3.176 180.239 176.870 0.321 0.000 1.083 166 L CA 1.483 56.324 54.840 0.003 0.000 0.752 166 L CB -0.962 40.969 42.059 -0.213 0.000 0.899 166 L HN 0.183 nan 8.230 nan 0.000 0.433 167 T N -1.038 113.755 114.554 0.398 0.000 2.665 167 T HA -0.284 4.066 4.350 0.001 0.000 0.268 167 T C 1.364 176.174 174.700 0.184 0.000 1.035 167 T CA 1.888 64.197 62.100 0.348 0.000 1.151 167 T CB -0.444 68.607 68.868 0.305 0.000 0.862 167 T HN 0.517 nan 8.240 nan 0.000 0.438 168 W N 1.616 122.885 121.300 -0.051 0.000 2.338 168 W HA -0.103 4.557 4.660 0.001 0.000 0.304 168 W C 1.829 178.303 176.519 -0.076 0.000 1.212 168 W CA 1.029 58.255 57.345 -0.199 0.000 1.264 168 W CB -0.553 28.617 29.460 -0.482 0.000 1.142 168 W HN 0.185 nan 8.180 nan 0.000 0.512 169 L N 0.106 121.416 121.223 0.146 0.000 2.017 169 L HA -0.264 4.077 4.340 0.001 0.000 0.208 169 L C 2.855 179.740 176.870 0.024 0.000 1.073 169 L CA 2.141 57.023 54.840 0.071 0.000 0.745 169 L CB -1.664 40.585 42.059 0.316 0.000 0.894 169 L HN 0.162 nan 8.230 nan 0.000 0.432 170 T N -4.242 110.419 114.554 0.180 0.000 2.788 170 T HA -0.165 4.185 4.350 0.001 0.000 0.268 170 T C 1.933 176.584 174.700 -0.082 0.000 1.044 170 T CA 1.670 63.823 62.100 0.089 0.000 1.139 170 T CB -0.410 68.551 68.868 0.154 0.000 0.867 170 T HN 0.180 nan 8.240 nan 0.000 0.454 171 S N 1.507 117.113 115.700 -0.157 0.000 2.453 171 S HA 0.120 4.590 4.470 0.001 0.000 0.231 171 S C 0.985 175.389 174.600 -0.327 0.000 1.005 171 S CA 0.083 58.150 58.200 -0.222 0.000 0.949 171 S CB -0.291 62.775 63.200 -0.223 0.000 0.774 171 S HN 0.602 nan 8.310 nan 0.000 0.510 172 N N 0.000 118.412 118.700 -0.481 0.000 1.763 172 N HA 0.000 4.740 4.740 0.001 0.000 0.220 172 N CA 0.000 52.743 53.050 -0.512 0.000 0.885 172 N CB 0.000 37.896 38.487 -0.985 0.000 1.341 172 N HN 0.000 nan 8.380 nan 0.000 0.667