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 1jzk_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGNVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKFNGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 0.000 174.603 174.600 0.004 0.000 1.055 2 S CA 0.000 58.214 58.200 0.024 0.000 1.107 2 S CB 0.000 63.237 63.200 0.062 0.000 0.593 3 V N 4.863 124.758 119.914 -0.032 0.000 2.392 3 V HA -0.145 3.974 4.120 -0.000 0.000 0.249 3 V C 1.920 177.938 176.094 -0.126 0.000 1.059 3 V CA 2.177 64.406 62.300 -0.119 0.000 1.051 3 V CB -1.095 30.612 31.823 -0.193 0.000 0.658 3 V HN 0.909 nan 8.190 nan 0.000 0.455 4 Y N 0.854 121.116 120.300 -0.063 0.000 2.181 4 Y HA -0.199 4.351 4.550 -0.001 0.000 0.288 4 Y C 2.538 178.404 175.900 -0.057 0.000 1.146 4 Y CA 1.762 59.827 58.100 -0.059 0.000 1.164 4 Y CB -0.392 38.041 38.460 -0.045 0.000 0.982 4 Y HN 0.339 nan 8.280 nan 0.000 0.515 5 D N -0.670 119.797 120.400 0.112 0.000 2.144 5 D HA -0.146 4.494 4.640 -0.000 0.000 0.200 5 D C 2.241 178.542 176.300 0.002 0.000 0.978 5 D CA 1.297 55.324 54.000 0.045 0.000 0.833 5 D CB -0.419 40.396 40.800 0.025 0.000 0.961 5 D HN 0.360 nan 8.370 nan 0.000 0.470 6 A N 1.315 124.119 122.820 -0.027 0.000 1.930 6 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 6 A C 2.330 179.868 177.584 -0.078 0.000 1.175 6 A CA 1.824 53.825 52.037 -0.059 0.000 0.627 6 A CB -0.593 18.354 19.000 -0.088 0.000 0.815 6 A HN 0.222 nan 8.150 nan 0.000 0.443 7 A N -0.223 122.543 122.820 -0.090 0.000 2.076 7 A HA 0.168 4.487 4.320 -0.000 0.000 0.220 7 A C 2.313 179.860 177.584 -0.061 0.000 1.160 7 A CA 1.795 53.769 52.037 -0.104 0.000 0.653 7 A CB -0.732 18.193 19.000 -0.124 0.000 0.801 7 A HN 1.019 nan 8.150 nan 0.000 0.455 8 A N -1.298 121.505 122.820 -0.028 0.000 2.014 8 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 8 A C 1.986 179.548 177.584 -0.036 0.000 1.163 8 A CA 1.231 53.256 52.037 -0.020 0.000 0.652 8 A CB -0.317 18.681 19.000 -0.004 0.000 0.808 8 A HN 0.466 nan 8.150 nan 0.000 0.449 9 Q N -0.369 119.403 119.800 -0.047 0.000 2.364 9 Q HA -0.030 4.310 4.340 -0.000 0.000 0.209 9 Q C 0.028 175.989 176.000 -0.065 0.000 0.977 9 Q CA 0.516 56.288 55.803 -0.050 0.000 0.885 9 Q CB -0.239 28.468 28.738 -0.052 0.000 0.941 9 Q HN 0.413 nan 8.270 nan 0.000 0.464 10 L N 3.060 124.235 121.223 -0.080 0.000 2.395 10 L HA 0.088 4.428 4.340 -0.000 0.000 0.268 10 L C 0.836 177.661 176.870 -0.075 0.000 1.223 10 L CA 0.383 55.164 54.840 -0.097 0.000 1.093 10 L CB -1.450 40.534 42.059 -0.124 0.000 1.349 10 L HN 0.067 nan 8.230 nan 0.000 0.427 11 T N -2.058 112.458 114.554 -0.065 0.000 2.754 11 T HA 0.432 4.782 4.350 -0.000 0.000 0.286 11 T C 1.598 176.267 174.700 -0.052 0.000 0.997 11 T CA -0.021 62.049 62.100 -0.050 0.000 0.982 11 T CB 1.400 70.243 68.868 -0.042 0.000 1.027 11 T HN 0.387 nan 8.240 nan 0.000 0.529 12 A N 1.162 123.959 122.820 -0.039 0.000 1.892 12 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 12 A C 2.156 179.719 177.584 -0.036 0.000 1.188 12 A CA 2.094 54.111 52.037 -0.033 0.000 0.631 12 A CB -1.241 17.745 19.000 -0.022 0.000 0.822 12 A HN 1.027 nan 8.150 nan 0.000 0.447 13 D N -0.280 120.097 120.400 -0.038 0.000 2.144 13 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 13 D C 1.849 178.112 176.300 -0.062 0.000 0.978 13 D CA 1.642 55.617 54.000 -0.042 0.000 0.833 13 D CB -0.597 40.177 40.800 -0.044 0.000 0.961 13 D HN 0.276 nan 8.370 nan 0.000 0.470 14 V N 1.294 121.163 119.914 -0.076 0.000 2.307 14 V HA -0.214 3.905 4.120 -0.000 0.000 0.245 14 V C 2.634 178.655 176.094 -0.122 0.000 1.045 14 V CA 1.685 63.922 62.300 -0.104 0.000 1.024 14 V CB -0.502 31.256 31.823 -0.109 0.000 0.651 14 V HN 0.160 nan 8.190 nan 0.000 0.449 15 K N 0.156 120.493 120.400 -0.105 0.000 2.097 15 K HA -0.234 4.085 4.320 -0.000 0.000 0.206 15 K C 2.237 178.796 176.600 -0.068 0.000 1.049 15 K CA 1.441 57.662 56.287 -0.110 0.000 0.933 15 K CB -0.202 32.247 32.500 -0.085 0.000 0.717 15 K HN 0.209 nan 8.250 nan 0.000 0.442 16 K N 1.789 122.170 120.400 -0.033 0.000 2.026 16 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 16 K C 1.431 178.068 176.600 0.062 0.000 1.048 16 K CA 1.784 58.081 56.287 0.016 0.000 0.929 16 K CB -0.251 32.261 32.500 0.020 0.000 0.713 16 K HN 0.021 nan 8.250 nan 0.000 0.439 17 D N 0.174 120.596 120.400 0.037 0.000 2.178 17 D HA -0.110 4.529 4.640 -0.000 0.000 0.202 17 D C 1.927 178.331 176.300 0.173 0.000 0.974 17 D CA 0.898 54.984 54.000 0.144 0.000 0.841 17 D CB -0.016 40.734 40.800 -0.083 0.000 0.953 17 D HN 0.211 nan 8.370 nan 0.000 0.478 18 L N 0.378 121.567 121.223 -0.057 0.000 2.027 18 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 18 L C 2.632 179.506 176.870 0.007 0.000 1.074 18 L CA 1.116 55.810 54.840 -0.242 0.000 0.745 18 L CB -0.194 41.568 42.059 -0.495 0.000 0.898 18 L HN -0.074 nan 8.230 nan 0.000 0.433 19 R N -0.150 120.370 120.500 0.033 0.000 2.073 19 R HA -0.150 4.189 4.340 -0.000 0.000 0.234 19 R C 1.969 178.375 176.300 0.177 0.000 1.134 19 R CA 1.550 57.724 56.100 0.123 0.000 0.952 19 R CB -0.470 29.875 30.300 0.076 0.000 0.850 19 R HN 0.333 nan 8.270 nan 0.000 0.433 20 D N 0.398 120.896 120.400 0.164 0.000 2.104 20 D HA -0.144 4.495 4.640 -0.000 0.000 0.194 20 D C 2.105 178.445 176.300 0.066 0.000 0.994 20 D CA 1.996 56.099 54.000 0.172 0.000 0.830 20 D CB -0.294 40.669 40.800 0.272 0.000 0.959 20 D HN 0.233 nan 8.370 nan 0.000 0.452 21 S N -0.385 115.276 115.700 -0.065 0.000 2.383 21 S HA -0.150 4.320 4.470 -0.000 0.000 0.227 21 S C 2.047 176.538 174.600 -0.181 0.000 1.026 21 S CA 0.443 58.257 58.200 -0.643 0.000 0.981 21 S CB -0.957 61.925 63.200 -0.530 0.000 0.818 21 S HN 0.517 nan 8.310 nan 0.000 0.472 22 W N 2.739 124.050 121.300 0.019 0.000 2.425 22 W HA 0.001 4.661 4.660 -0.000 0.000 0.277 22 W C 1.560 178.082 176.519 0.004 0.000 1.231 22 W CA 1.038 58.437 57.345 0.090 0.000 1.248 22 W CB -0.114 29.453 29.460 0.178 0.000 1.117 22 W HN 0.347 nan 8.180 nan 0.000 0.568 23 K N -0.037 120.352 120.400 -0.017 0.000 2.211 23 K HA -0.167 4.152 4.320 -0.000 0.000 0.204 23 K C 1.704 178.194 176.600 -0.184 0.000 1.047 23 K CA 1.437 57.667 56.287 -0.095 0.000 0.935 23 K CB -0.135 32.379 32.500 0.024 0.000 0.728 23 K HN 0.105 nan 8.250 nan 0.000 0.452 24 V N 1.461 121.275 119.914 -0.167 0.000 2.391 24 V HA -0.119 4.001 4.120 -0.000 0.000 0.237 24 V C 2.090 178.027 176.094 -0.262 0.000 1.046 24 V CA 1.131 63.355 62.300 -0.127 0.000 1.053 24 V CB -0.286 31.593 31.823 0.093 0.000 0.704 24 V HN 0.298 nan 8.190 nan 0.000 0.475 25 I N -0.070 120.300 120.570 -0.332 0.000 2.614 25 I HA 0.028 4.198 4.170 -0.000 0.000 0.258 25 I C 1.944 177.643 176.117 -0.696 0.000 1.189 25 I CA 1.798 62.861 61.300 -0.394 0.000 1.462 25 I CB -0.765 37.035 38.000 -0.334 0.000 1.092 25 I HN 0.262 nan 8.210 nan 0.000 0.442 26 G N 1.014 109.105 108.800 -1.181 0.000 2.985 26 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.209 26 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.209 26 G C 1.587 175.996 174.900 -0.818 0.000 1.165 26 G CA 0.547 44.605 45.100 -1.737 0.000 0.776 26 G HN 0.566 nan 8.290 nan 0.000 0.541 27 S N -0.717 114.667 115.700 -0.527 0.000 2.496 27 S HA 0.031 4.500 4.470 -0.000 0.000 0.224 27 S C 0.673 175.142 174.600 -0.218 0.000 0.996 27 S CA 0.626 58.648 58.200 -0.296 0.000 0.927 27 S CB 0.322 63.401 63.200 -0.202 0.000 0.774 27 S HN 0.139 nan 8.310 nan 0.000 0.524 28 D N 0.801 121.057 120.400 -0.240 0.000 2.513 28 D HA 0.350 4.989 4.640 -0.000 0.000 0.295 28 D C 0.644 176.840 176.300 -0.172 0.000 1.202 28 D CA -0.406 53.497 54.000 -0.161 0.000 0.849 28 D CB 0.520 41.245 40.800 -0.124 0.000 1.116 28 D HN 0.095 nan 8.370 nan 0.000 0.502 29 K N 0.747 121.038 120.400 -0.182 0.000 2.063 29 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 29 K C 1.759 178.311 176.600 -0.079 0.000 1.048 29 K CA 0.997 57.185 56.287 -0.165 0.000 0.928 29 K CB 0.304 32.680 32.500 -0.208 0.000 0.713 29 K HN 0.187 nan 8.250 nan 0.000 0.442 30 K N 0.552 120.928 120.400 -0.041 0.000 2.026 30 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 30 K C 2.222 178.807 176.600 -0.026 0.000 1.048 30 K CA 1.657 57.938 56.287 -0.010 0.000 0.929 30 K CB -0.274 32.229 32.500 0.006 0.000 0.713 30 K HN 0.216 nan 8.250 nan 0.000 0.439 31 G N 0.718 109.492 108.800 -0.045 0.000 2.404 31 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.215 31 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.215 31 G C 1.307 176.168 174.900 -0.064 0.000 1.174 31 G CA 0.623 45.694 45.100 -0.048 0.000 0.780 31 G HN 0.284 nan 8.290 nan 0.000 0.537 32 N N 1.109 119.755 118.700 -0.090 0.000 2.270 32 N HA -0.051 4.689 4.740 -0.000 0.000 0.181 32 N C 2.339 177.799 175.510 -0.083 0.000 1.016 32 N CA 1.106 54.092 53.050 -0.106 0.000 0.870 32 N CB -0.560 37.834 38.487 -0.155 0.000 0.979 32 N HN 0.307 nan 8.380 nan 0.000 0.431 33 G N 0.868 109.632 108.800 -0.060 0.000 2.418 33 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.217 33 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.217 33 G C 1.674 176.563 174.900 -0.018 0.000 1.158 33 G CA 0.619 45.706 45.100 -0.022 0.000 0.771 33 G HN 0.179 nan 8.290 nan 0.000 0.545 34 V N 1.463 121.367 119.914 -0.018 0.000 2.427 34 V HA -0.074 4.046 4.120 -0.000 0.000 0.248 34 V C 3.289 179.353 176.094 -0.050 0.000 1.051 34 V CA 1.811 64.104 62.300 -0.011 0.000 1.048 34 V CB -0.657 31.170 31.823 0.006 0.000 0.666 34 V HN 0.471 nan 8.190 nan 0.000 0.456 35 A N -0.182 122.598 122.820 -0.067 0.000 1.902 35 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 35 A C 2.228 179.722 177.584 -0.150 0.000 1.181 35 A CA 1.745 53.727 52.037 -0.093 0.000 0.623 35 A CB -0.495 18.451 19.000 -0.091 0.000 0.818 35 A HN 0.489 nan 8.150 nan 0.000 0.443 36 L N -1.169 119.955 121.223 -0.164 0.000 1.994 36 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 36 L C 2.898 179.538 176.870 -0.383 0.000 1.071 36 L CA 1.330 56.007 54.840 -0.272 0.000 0.745 36 L CB -0.472 41.489 42.059 -0.163 0.000 0.892 36 L HN 0.330 nan 8.230 nan 0.000 0.431 37 M N -0.364 119.063 119.600 -0.288 0.000 2.080 37 M HA -0.171 4.309 4.480 -0.000 0.000 0.260 37 M C 2.621 178.535 176.300 -0.644 0.000 1.068 37 M CA 2.496 57.492 55.300 -0.507 0.000 1.109 37 M CB -1.713 30.729 32.600 -0.264 0.000 1.342 37 M HN 0.472 nan 8.290 nan 0.000 0.405 38 T N -2.537 111.868 114.554 -0.247 0.000 2.746 38 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 38 T C 1.790 176.416 174.700 -0.123 0.000 1.039 38 T CA 2.075 64.135 62.100 -0.066 0.000 1.142 38 T CB -0.981 67.886 68.868 -0.001 0.000 0.866 38 T HN 0.309 nan 8.240 nan 0.000 0.444 39 T N 2.246 116.679 114.554 -0.201 0.000 2.788 39 T HA 0.046 4.396 4.350 -0.000 0.000 0.268 39 T C 1.792 176.350 174.700 -0.237 0.000 1.044 39 T CA 1.186 63.173 62.100 -0.188 0.000 1.139 39 T CB -0.542 68.199 68.868 -0.213 0.000 0.867 39 T HN 0.262 nan 8.240 nan 0.000 0.454 40 L N 0.668 121.642 121.223 -0.416 0.000 2.042 40 L HA -0.014 4.326 4.340 -0.000 0.000 0.210 40 L C 1.818 178.562 176.870 -0.210 0.000 1.076 40 L CA 1.837 56.422 54.840 -0.424 0.000 0.749 40 L CB -0.805 40.861 42.059 -0.655 0.000 0.893 40 L HN 0.143 nan 8.230 nan 0.000 0.432 41 F N -0.181 119.717 119.950 -0.086 0.000 2.259 41 F HA 0.045 4.572 4.527 -0.001 0.000 0.298 41 F C 2.492 178.275 175.800 -0.029 0.000 1.088 41 F CA 0.673 58.648 58.000 -0.042 0.000 1.358 41 F CB -1.594 37.372 39.000 -0.057 0.000 1.040 41 F HN 0.193 nan 8.300 nan 0.000 0.505 42 A N -0.076 122.814 122.820 0.116 0.000 1.897 42 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 42 A C 1.836 179.441 177.584 0.035 0.000 1.181 42 A CA 1.828 53.901 52.037 0.060 0.000 0.620 42 A CB -0.575 18.436 19.000 0.018 0.000 0.821 42 A HN 0.238 nan 8.150 nan 0.000 0.443 43 D N -0.643 119.761 120.400 0.007 0.000 2.327 43 D HA 0.033 4.672 4.640 -0.000 0.000 0.205 43 D C -0.295 176.021 176.300 0.026 0.000 0.989 43 D CA 0.587 54.589 54.000 0.002 0.000 0.873 43 D CB -0.145 40.636 40.800 -0.032 0.000 0.955 43 D HN 0.437 nan 8.370 nan 0.000 0.515 44 N N 0.510 119.242 118.700 0.052 0.000 2.765 44 N HA 0.120 4.860 4.740 -0.000 0.000 0.277 44 N C 0.485 176.086 175.510 0.152 0.000 1.750 44 N CA -0.082 53.023 53.050 0.091 0.000 0.827 44 N CB 1.224 39.766 38.487 0.090 0.000 1.200 44 N HN -0.218 nan 8.380 nan 0.000 0.494 45 Q N 0.671 120.545 119.800 0.123 0.000 2.217 45 Q HA -0.254 4.086 4.340 -0.000 0.000 0.209 45 Q C 1.849 177.927 176.000 0.130 0.000 0.988 45 Q CA 1.341 57.218 55.803 0.123 0.000 0.878 45 Q CB 0.005 28.785 28.738 0.070 0.000 0.909 45 Q HN 0.594 nan 8.270 nan 0.000 0.424 46 E N 0.209 120.483 120.200 0.124 0.000 2.333 46 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 46 E C 1.389 178.093 176.600 0.175 0.000 1.007 46 E CA 1.691 58.158 56.400 0.112 0.000 0.845 46 E CB -0.425 29.334 29.700 0.099 0.000 0.766 46 E HN 0.503 nan 8.360 nan 0.000 0.507 47 T N -1.468 113.269 114.554 0.304 0.000 3.113 47 T HA 0.160 4.510 4.350 -0.000 0.000 0.256 47 T C 2.049 177.106 174.700 0.594 0.000 1.131 47 T CA 0.092 62.508 62.100 0.527 0.000 1.074 47 T CB -0.432 68.782 68.868 0.577 0.000 0.944 47 T HN 0.133 nan 8.240 nan 0.000 0.516 48 I N 1.788 122.569 120.570 0.352 0.000 2.286 48 I HA -0.043 4.127 4.170 -0.000 0.000 0.248 48 I C 2.953 179.158 176.117 0.146 0.000 1.115 48 I CA 1.305 62.697 61.300 0.154 0.000 1.392 48 I CB -0.820 37.138 38.000 -0.069 0.000 1.065 48 I HN 0.445 nan 8.210 nan 0.000 0.418 49 G N 0.105 108.938 108.800 0.055 0.000 2.450 49 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 49 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 49 G C 1.408 176.262 174.900 -0.076 0.000 1.130 49 G CA 0.603 45.666 45.100 -0.061 0.000 0.760 49 G HN 0.310 nan 8.290 nan 0.000 0.557 50 Y N -0.486 119.821 120.300 0.011 0.000 2.421 50 Y HA 0.124 4.674 4.550 -0.001 0.000 0.292 50 Y C 1.248 176.902 175.900 -0.410 0.000 1.136 50 Y CA 0.381 58.345 58.100 -0.227 0.000 1.255 50 Y CB -0.099 38.132 38.460 -0.382 0.000 0.991 50 Y HN 0.209 nan 8.280 nan 0.000 0.552 51 F N -0.521 119.520 119.950 0.152 0.000 2.837 51 F HA 0.257 4.785 4.527 0.000 0.000 0.298 51 F C 1.660 177.444 175.800 -0.026 0.000 1.161 51 F CA -0.573 57.457 58.000 0.051 0.000 1.353 51 F CB -0.116 38.930 39.000 0.077 0.000 0.951 51 F HN -0.164 nan 8.300 nan 0.000 0.508 52 K N 1.137 121.584 120.400 0.078 0.000 2.152 52 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 52 K C 2.316 178.934 176.600 0.030 0.000 1.048 52 K CA 1.347 57.650 56.287 0.027 0.000 0.933 52 K CB -0.001 32.495 32.500 -0.006 0.000 0.721 52 K HN 0.281 nan 8.250 nan 0.000 0.447 53 R N 0.655 121.180 120.500 0.040 0.000 2.127 53 R HA -0.074 4.266 4.340 -0.000 0.000 0.238 53 R C 1.868 178.200 176.300 0.054 0.000 1.134 53 R CA 1.175 57.298 56.100 0.039 0.000 0.975 53 R CB -0.154 30.168 30.300 0.036 0.000 0.865 53 R HN 0.281 nan 8.270 nan 0.000 0.447 54 L N 0.119 121.391 121.223 0.081 0.000 2.610 54 L HA 0.092 4.431 4.340 -0.000 0.000 0.232 54 L C 1.395 178.285 176.870 0.033 0.000 1.149 54 L CA 0.451 55.336 54.840 0.074 0.000 0.872 54 L CB -0.590 41.530 42.059 0.102 0.000 0.992 54 L HN 0.547 nan 8.230 nan 0.000 0.447 55 G N 0.966 109.775 108.800 0.015 0.000 2.509 55 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.259 55 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.259 55 G C 0.044 174.923 174.900 -0.035 0.000 1.169 55 G CA 0.071 45.167 45.100 -0.005 0.000 0.953 55 G HN 0.331 nan 8.290 nan 0.000 0.563 56 N N 1.524 120.204 118.700 -0.033 0.000 2.555 56 N HA 0.314 5.054 4.740 -0.000 0.000 0.244 56 N C 1.758 177.229 175.510 -0.066 0.000 1.114 56 N CA 0.619 53.637 53.050 -0.054 0.000 0.963 56 N CB 0.735 39.203 38.487 -0.033 0.000 1.276 56 N HN 1.332 nan 8.380 nan 0.000 0.510 57 V N 1.292 121.124 119.914 -0.136 0.000 3.241 57 V HA -0.109 4.011 4.120 -0.000 0.000 0.269 57 V C 1.806 177.858 176.094 -0.070 0.000 1.151 57 V CA 1.636 63.847 62.300 -0.149 0.000 1.158 57 V CB -1.134 30.398 31.823 -0.486 0.000 0.764 57 V HN 0.606 nan 8.190 nan 0.000 0.508 58 S N -0.623 115.037 115.700 -0.067 0.000 2.522 58 S HA -0.083 4.387 4.470 -0.000 0.000 0.227 58 S C 1.773 176.373 174.600 -0.001 0.000 0.986 58 S CA 0.567 58.754 58.200 -0.023 0.000 0.929 58 S CB -0.377 62.805 63.200 -0.030 0.000 0.769 58 S HN 0.625 nan 8.310 nan 0.000 0.529 59 Q N 1.108 120.907 119.800 -0.001 0.000 2.378 59 Q HA 0.204 4.543 4.340 -0.000 0.000 0.205 59 Q C 1.748 177.760 176.000 0.020 0.000 0.954 59 Q CA 0.718 56.526 55.803 0.008 0.000 0.901 59 Q CB -0.925 27.817 28.738 0.007 0.000 0.981 59 Q HN 0.710 nan 8.270 nan 0.000 0.483 60 G N 1.443 110.264 108.800 0.035 0.000 2.596 60 G HA2 -0.457 3.503 3.960 -0.000 0.000 0.295 60 G HA3 -0.457 3.503 3.960 -0.000 0.000 0.295 60 G C 0.848 175.773 174.900 0.041 0.000 1.240 60 G CA 0.688 45.816 45.100 0.045 0.000 0.985 60 G HN 0.348 nan 8.290 nan 0.000 0.555 61 M N 0.989 120.607 119.600 0.031 0.000 2.143 61 M HA -0.016 4.464 4.480 -0.000 0.000 0.258 61 M C 2.796 179.113 176.300 0.028 0.000 1.071 61 M CA 3.114 58.431 55.300 0.028 0.000 1.088 61 M CB -0.905 31.705 32.600 0.016 0.000 1.360 61 M HN 1.383 nan 8.290 nan 0.000 0.404 62 A N -0.365 122.469 122.820 0.023 0.000 1.972 62 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 62 A C 1.332 178.932 177.584 0.026 0.000 1.169 62 A CA 1.191 53.240 52.037 0.021 0.000 0.635 62 A CB -0.947 18.062 19.000 0.015 0.000 0.810 62 A HN 0.613 nan 8.150 nan 0.000 0.446 63 N N 1.023 119.742 118.700 0.031 0.000 2.406 63 N HA -0.005 4.735 4.740 -0.000 0.000 0.265 63 N C -0.239 175.300 175.510 0.049 0.000 1.203 63 N CA 0.024 53.095 53.050 0.036 0.000 0.945 63 N CB 0.360 38.870 38.487 0.038 0.000 1.165 63 N HN 0.223 nan 8.380 nan 0.000 0.485 64 D N 3.573 124.000 120.400 0.044 0.000 2.123 64 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 64 D C 1.192 177.534 176.300 0.070 0.000 0.992 64 D CA 1.398 55.428 54.000 0.051 0.000 0.833 64 D CB 0.385 41.210 40.800 0.041 0.000 0.954 64 D HN 0.615 nan 8.370 nan 0.000 0.455 65 K N 0.057 120.500 120.400 0.072 0.000 2.097 65 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 65 K C 2.098 178.781 176.600 0.139 0.000 1.049 65 K CA 0.397 56.742 56.287 0.096 0.000 0.933 65 K CB -0.151 32.398 32.500 0.081 0.000 0.717 65 K HN 0.045 nan 8.250 nan 0.000 0.442 66 L N 1.370 122.668 121.223 0.124 0.000 2.109 66 L HA -0.091 4.248 4.340 -0.000 0.000 0.207 66 L C 2.294 179.264 176.870 0.168 0.000 1.086 66 L CA 1.511 56.448 54.840 0.162 0.000 0.760 66 L CB -0.338 41.798 42.059 0.128 0.000 0.910 66 L HN 0.000 nan 8.230 nan 0.000 0.437 67 R N -0.777 119.793 120.500 0.116 0.000 2.081 67 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 67 R C 2.161 178.525 176.300 0.107 0.000 1.131 67 R CA 1.330 57.487 56.100 0.095 0.000 0.960 67 R CB -0.697 29.644 30.300 0.067 0.000 0.856 67 R HN 0.536 nan 8.270 nan 0.000 0.436 68 G N -0.869 108.001 108.800 0.117 0.000 2.408 68 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.217 68 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.217 68 G C 1.233 176.217 174.900 0.141 0.000 1.150 68 G CA 1.201 46.370 45.100 0.116 0.000 0.776 68 G HN 0.493 nan 8.290 nan 0.000 0.542 69 H N 0.803 119.941 119.070 0.114 0.000 2.357 69 H HA 0.034 4.589 4.556 -0.001 0.000 0.301 69 H C 2.678 178.089 175.328 0.138 0.000 1.082 69 H CA 1.886 58.020 56.048 0.142 0.000 1.342 69 H CB -0.015 29.853 29.762 0.177 0.000 1.389 69 H HN 0.270 nan 8.280 nan 0.000 0.511 70 S N -0.084 115.651 115.700 0.058 0.000 2.368 70 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 70 S C 2.252 176.849 174.600 -0.005 0.000 1.030 70 S CA 1.334 59.540 58.200 0.010 0.000 0.999 70 S CB -0.178 63.064 63.200 0.071 0.000 0.844 70 S HN 0.409 nan 8.310 nan 0.000 0.459 71 I N 1.376 121.974 120.570 0.048 0.000 2.252 71 I HA -0.166 4.003 4.170 -0.000 0.000 0.245 71 I C 2.439 178.668 176.117 0.187 0.000 1.102 71 I CA 1.146 62.509 61.300 0.105 0.000 1.385 71 I CB -0.799 37.289 38.000 0.148 0.000 1.064 71 I HN 0.278 nan 8.210 nan 0.000 0.414 72 T N 1.468 116.102 114.554 0.132 0.000 2.746 72 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 72 T C 1.982 176.740 174.700 0.096 0.000 1.039 72 T CA 1.194 63.388 62.100 0.156 0.000 1.142 72 T CB -0.414 68.492 68.868 0.064 0.000 0.866 72 T HN 0.321 nan 8.240 nan 0.000 0.444 73 L N 0.536 121.720 121.223 -0.066 0.000 2.043 73 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 73 L C 2.272 179.132 176.870 -0.018 0.000 1.075 73 L CA 1.468 56.266 54.840 -0.071 0.000 0.752 73 L CB -0.365 41.600 42.059 -0.156 0.000 0.891 73 L HN 0.189 nan 8.230 nan 0.000 0.432 74 M N -1.361 118.242 119.600 0.006 0.000 2.279 74 M HA -0.205 4.275 4.480 -0.000 0.000 0.264 74 M C 2.097 178.360 176.300 -0.061 0.000 1.062 74 M CA 1.596 56.912 55.300 0.027 0.000 1.099 74 M CB -1.178 31.398 32.600 -0.040 0.000 1.394 74 M HN 0.314 nan 8.290 nan 0.000 0.426 75 Y N 0.081 120.403 120.300 0.036 0.000 2.516 75 Y HA 0.057 4.607 4.550 -0.000 0.000 0.291 75 Y C 2.460 178.265 175.900 -0.159 0.000 1.131 75 Y CA 0.951 59.047 58.100 -0.007 0.000 1.281 75 Y CB -0.682 37.779 38.460 0.002 0.000 1.013 75 Y HN 0.247 nan 8.280 nan 0.000 0.554 76 A N -0.301 122.441 122.820 -0.129 0.000 1.930 76 A HA -0.054 4.265 4.320 -0.000 0.000 0.215 76 A C 2.103 179.119 177.584 -0.947 0.000 1.176 76 A CA 1.020 52.780 52.037 -0.461 0.000 0.632 76 A CB -0.772 18.053 19.000 -0.292 0.000 0.819 76 A HN 0.434 nan 8.150 nan 0.000 0.445 77 L N -0.968 119.893 121.223 -0.604 0.000 2.109 77 L HA -0.192 4.147 4.340 -0.000 0.000 0.207 77 L C 2.806 179.206 176.870 -0.784 0.000 1.086 77 L CA 1.570 56.037 54.840 -0.621 0.000 0.760 77 L CB -0.466 41.342 42.059 -0.419 0.000 0.910 77 L HN 0.481 nan 8.230 nan 0.000 0.437 78 Q N 0.822 120.272 119.800 -0.583 0.000 2.061 78 Q HA -0.263 4.076 4.340 -0.000 0.000 0.204 78 Q C 2.019 177.850 176.000 -0.281 0.000 0.984 78 Q CA 2.047 57.635 55.803 -0.359 0.000 0.846 78 Q CB -0.307 28.467 28.738 0.060 0.000 0.902 78 Q HN 0.333 nan 8.270 nan 0.000 0.421 79 N N -0.655 117.880 118.700 -0.274 0.000 2.069 79 N HA -0.157 4.582 4.740 -0.000 0.000 0.191 79 N C 1.377 176.816 175.510 -0.119 0.000 1.031 79 N CA 1.554 54.488 53.050 -0.193 0.000 0.852 79 N CB -0.320 38.017 38.487 -0.250 0.000 1.018 79 N HN 0.261 nan 8.380 nan 0.000 0.423 80 F N 1.348 121.146 119.950 -0.252 0.000 2.102 80 F HA -0.057 4.470 4.527 -0.001 0.000 0.298 80 F C 2.386 178.004 175.800 -0.302 0.000 1.105 80 F CA 0.303 58.133 58.000 -0.284 0.000 1.239 80 F CB -0.943 37.853 39.000 -0.341 0.000 0.991 80 F HN 0.017 nan 8.300 nan 0.000 0.474 81 I N 0.314 120.752 120.570 -0.220 0.000 2.208 81 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 81 I C 1.865 177.892 176.117 -0.151 0.000 1.097 81 I CA 1.530 62.656 61.300 -0.291 0.000 1.363 81 I CB -1.250 36.424 38.000 -0.543 0.000 1.051 81 I HN 0.111 nan 8.210 nan 0.000 0.413 82 D N 0.410 120.746 120.400 -0.107 0.000 2.264 82 D HA -0.128 4.512 4.640 -0.000 0.000 0.208 82 D C 1.885 178.166 176.300 -0.030 0.000 0.966 82 D CA 0.764 54.739 54.000 -0.040 0.000 0.864 82 D CB -0.042 40.752 40.800 -0.011 0.000 0.933 82 D HN 0.387 nan 8.370 nan 0.000 0.499 83 Q N -0.129 119.651 119.800 -0.034 0.000 2.280 83 Q HA 0.179 4.519 4.340 -0.000 0.000 0.201 83 Q C 2.216 178.183 176.000 -0.054 0.000 0.890 83 Q CA -0.157 55.629 55.803 -0.028 0.000 0.947 83 Q CB 0.330 29.062 28.738 -0.010 0.000 1.081 83 Q HN 0.364 nan 8.270 nan 0.000 0.502 84 L N 0.727 121.905 121.223 -0.075 0.000 2.081 84 L HA -0.217 4.122 4.340 -0.000 0.000 0.212 84 L C 1.277 178.107 176.870 -0.067 0.000 1.080 84 L CA 1.305 56.089 54.840 -0.094 0.000 0.754 84 L CB -0.238 41.753 42.059 -0.114 0.000 0.893 84 L HN 0.136 nan 8.230 nan 0.000 0.433 85 D N -0.574 119.799 120.400 -0.044 0.000 2.363 85 D HA -0.053 4.587 4.640 -0.000 0.000 0.220 85 D C 0.584 176.873 176.300 -0.018 0.000 0.994 85 D CA 0.593 54.576 54.000 -0.029 0.000 0.890 85 D CB -0.078 40.711 40.800 -0.018 0.000 0.906 85 D HN 0.173 nan 8.370 nan 0.000 0.530 86 N N 0.367 119.055 118.700 -0.020 0.000 2.623 86 N HA 0.139 4.879 4.740 -0.000 0.000 0.256 86 N C -2.171 173.333 175.510 -0.010 0.000 1.045 86 N CA -1.817 51.231 53.050 -0.004 0.000 0.863 86 N CB 2.053 40.541 38.487 0.002 0.000 1.182 86 N HN -0.279 nan 8.380 nan 0.000 0.523 87 P HA -0.113 nan 4.420 nan 0.000 0.216 87 P C 0.603 177.884 177.300 -0.033 0.000 1.150 87 P CA 1.136 64.233 63.100 -0.006 0.000 0.843 87 P CB 0.509 32.271 31.700 0.103 0.000 0.787 88 D N -0.745 119.715 120.400 0.101 0.000 2.117 88 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 88 D C 1.499 177.795 176.300 -0.006 0.000 0.987 88 D CA 1.195 55.268 54.000 0.122 0.000 0.829 88 D CB -0.681 40.210 40.800 0.152 0.000 0.961 88 D HN 0.192 nan 8.370 nan 0.000 0.460 89 D N 0.148 120.542 120.400 -0.010 0.000 2.149 89 D HA -0.083 4.557 4.640 -0.000 0.000 0.201 89 D C 2.195 178.464 176.300 -0.051 0.000 0.972 89 D CA 0.129 54.118 54.000 -0.018 0.000 0.835 89 D CB -0.299 40.499 40.800 -0.003 0.000 0.966 89 D HN 0.109 nan 8.370 nan 0.000 0.476 90 L N 0.816 121.986 121.223 -0.089 0.000 2.042 90 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 90 L C 2.188 178.936 176.870 -0.203 0.000 1.076 90 L CA 1.373 56.133 54.840 -0.134 0.000 0.749 90 L CB -0.502 41.451 42.059 -0.176 0.000 0.893 90 L HN -0.137 nan 8.230 nan 0.000 0.432 91 V N -0.231 119.509 119.914 -0.290 0.000 2.295 91 V HA -0.361 3.758 4.120 -0.000 0.000 0.246 91 V C 2.884 178.855 176.094 -0.205 0.000 1.049 91 V CA 1.801 63.875 62.300 -0.377 0.000 1.024 91 V CB -1.050 30.312 31.823 -0.768 0.000 0.648 91 V HN 0.864 nan 8.190 nan 0.000 0.447 92 C N 0.700 119.928 119.300 -0.121 0.000 2.435 92 C HA -0.034 4.425 4.460 -0.000 0.000 0.279 92 C C 2.637 177.630 174.990 0.005 0.000 1.321 92 C CA 0.696 59.690 59.018 -0.041 0.000 1.752 92 C CB -1.548 26.188 27.740 -0.006 0.000 1.959 92 C HN 0.499 nan 8.230 nan 0.000 0.500 93 V N 0.212 120.139 119.914 0.022 0.000 2.548 93 V HA -0.011 4.109 4.120 -0.000 0.000 0.249 93 V C 2.411 178.620 176.094 0.191 0.000 1.055 93 V CA 1.932 64.302 62.300 0.116 0.000 1.065 93 V CB -1.340 30.575 31.823 0.152 0.000 0.681 93 V HN 0.414 nan 8.190 nan 0.000 0.462 94 V N 1.050 120.982 119.914 0.030 0.000 2.358 94 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 94 V C 2.821 178.954 176.094 0.065 0.000 1.047 94 V CA 2.481 64.743 62.300 -0.063 0.000 1.035 94 V CB -0.714 30.900 31.823 -0.348 0.000 0.658 94 V HN 0.618 nan 8.190 nan 0.000 0.452 95 E N 0.226 120.427 120.200 0.002 0.000 2.110 95 E HA -0.291 4.059 4.350 -0.000 0.000 0.193 95 E C 2.183 178.821 176.600 0.063 0.000 0.988 95 E CA 1.488 57.895 56.400 0.012 0.000 0.804 95 E CB -0.163 29.525 29.700 -0.020 0.000 0.745 95 E HN 0.573 nan 8.360 nan 0.000 0.458 96 K N 1.215 121.671 120.400 0.093 0.000 2.026 96 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 96 K C 1.923 178.608 176.600 0.140 0.000 1.048 96 K CA 1.286 57.632 56.287 0.099 0.000 0.929 96 K CB -0.463 32.099 32.500 0.103 0.000 0.713 96 K HN 0.096 nan 8.250 nan 0.000 0.439 97 F N 1.009 121.012 119.950 0.088 0.000 2.126 97 F HA -0.112 4.415 4.527 0.000 0.000 0.299 97 F C 1.950 177.837 175.800 0.145 0.000 1.096 97 F CA 1.689 59.776 58.000 0.145 0.000 1.255 97 F CB -0.609 38.538 39.000 0.245 0.000 0.997 97 F HN 0.137 nan 8.300 nan 0.000 0.479 98 A N 0.132 123.007 122.820 0.093 0.000 1.933 98 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 98 A C 2.302 179.845 177.584 -0.068 0.000 1.175 98 A CA 1.772 53.782 52.037 -0.045 0.000 0.628 98 A CB -1.435 17.559 19.000 -0.010 0.000 0.814 98 A HN 0.300 nan 8.150 nan 0.000 0.444 99 V N 1.313 121.202 119.914 -0.041 0.000 2.236 99 V HA -0.398 3.721 4.120 -0.000 0.000 0.255 99 V C 2.348 178.393 176.094 -0.082 0.000 1.068 99 V CA 2.466 64.738 62.300 -0.047 0.000 1.044 99 V CB -1.001 30.805 31.823 -0.029 0.000 0.653 99 V HN 0.613 nan 8.190 nan 0.000 0.448 100 N N -0.840 117.782 118.700 -0.130 0.000 2.188 100 N HA -0.146 4.593 4.740 -0.000 0.000 0.184 100 N C 1.724 177.060 175.510 -0.291 0.000 1.018 100 N CA 1.628 54.554 53.050 -0.206 0.000 0.858 100 N CB -0.451 37.877 38.487 -0.266 0.000 0.989 100 N HN 0.667 nan 8.380 nan 0.000 0.426 101 H N 0.478 119.406 119.070 -0.237 0.000 2.423 101 H HA 0.159 4.715 4.556 -0.000 0.000 0.297 101 H C 2.054 177.308 175.328 -0.122 0.000 1.075 101 H CA 0.705 56.641 56.048 -0.187 0.000 1.342 101 H CB -0.008 29.618 29.762 -0.227 0.000 1.395 101 H HN 0.169 nan 8.280 nan 0.000 0.530 102 I N 0.217 120.774 120.570 -0.022 0.000 2.315 102 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 102 I C 2.371 178.471 176.117 -0.029 0.000 1.117 102 I CA 1.608 62.895 61.300 -0.021 0.000 1.404 102 I CB -0.338 37.647 38.000 -0.026 0.000 1.071 102 I HN 0.434 nan 8.210 nan 0.000 0.419 103 T N -1.342 113.181 114.554 -0.052 0.000 2.915 103 T HA -0.149 4.200 4.350 -0.000 0.000 0.269 103 T C 1.826 176.501 174.700 -0.043 0.000 1.071 103 T CA 0.849 62.921 62.100 -0.046 0.000 1.132 103 T CB -0.359 68.474 68.868 -0.059 0.000 0.878 103 T HN 0.289 nan 8.240 nan 0.000 0.479 104 R N 0.962 121.422 120.500 -0.068 0.000 2.320 104 R HA 0.184 4.524 4.340 -0.000 0.000 0.211 104 R C 0.135 176.447 176.300 0.020 0.000 0.931 104 R CA -0.136 55.935 56.100 -0.048 0.000 1.071 104 R CB 0.064 30.279 30.300 -0.142 0.000 1.025 104 R HN 0.170 nan 8.270 nan 0.000 0.495 105 K N 0.000 120.412 120.400 0.020 0.000 3.230 105 K HA -0.171 4.149 4.320 -0.000 0.000 0.285 105 K C -0.496 176.143 176.600 0.064 0.000 1.196 105 K CA 0.715 57.036 56.287 0.057 0.000 0.838 105 K CB -1.929 30.630 32.500 0.097 0.000 1.262 105 K HN 0.200 nan 8.250 nan 0.000 0.492 106 I N 2.095 122.673 120.570 0.014 0.000 2.322 106 I HA 0.033 4.203 4.170 -0.000 0.000 0.292 106 I C 1.494 177.651 176.117 0.067 0.000 1.060 106 I CA -0.146 61.160 61.300 0.011 0.000 1.309 106 I CB 0.493 38.512 38.000 0.032 0.000 1.415 106 I HN 0.205 nan 8.210 nan 0.000 0.492 107 S N 4.982 120.734 115.700 0.088 0.000 2.624 107 S HA 0.439 4.909 4.470 -0.000 0.000 0.263 107 S C 1.350 176.014 174.600 0.106 0.000 1.287 107 S CA -0.093 58.156 58.200 0.081 0.000 0.990 107 S CB 1.588 64.840 63.200 0.086 0.000 0.950 107 S HN 0.678 nan 8.310 nan 0.000 0.561 108 A N 1.514 124.378 122.820 0.073 0.000 1.908 108 A HA 0.087 4.406 4.320 -0.000 0.000 0.218 108 A C 2.385 180.057 177.584 0.146 0.000 1.181 108 A CA 1.941 54.028 52.037 0.084 0.000 0.627 108 A CB -1.705 17.318 19.000 0.038 0.000 0.818 108 A HN 1.347 nan 8.150 nan 0.000 0.445 109 A N -0.408 122.484 122.820 0.120 0.000 1.898 109 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 109 A C 1.963 179.638 177.584 0.152 0.000 1.181 109 A CA 1.513 53.624 52.037 0.122 0.000 0.620 109 A CB -0.452 18.605 19.000 0.095 0.000 0.819 109 A HN 0.592 nan 8.150 nan 0.000 0.442 110 E N -1.284 119.015 120.200 0.165 0.000 2.077 110 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 110 E C 1.782 178.505 176.600 0.204 0.000 0.989 110 E CA 1.151 57.656 56.400 0.175 0.000 0.800 110 E CB -0.322 29.473 29.700 0.160 0.000 0.746 110 E HN 0.681 nan 8.360 nan 0.000 0.452 111 F N 1.442 121.443 119.950 0.085 0.000 2.216 111 F HA -0.081 4.446 4.527 -0.000 0.000 0.300 111 F C 2.213 178.096 175.800 0.138 0.000 1.085 111 F CA 1.505 59.565 58.000 0.099 0.000 1.326 111 F CB -0.262 38.770 39.000 0.053 0.000 1.027 111 F HN -0.025 nan 8.300 nan 0.000 0.497 112 G N -0.278 108.678 108.800 0.261 0.000 2.498 112 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 112 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 112 G C 1.630 176.602 174.900 0.121 0.000 1.119 112 G CA 0.429 45.639 45.100 0.184 0.000 0.766 112 G HN 0.330 nan 8.290 nan 0.000 0.552 113 K N -0.615 119.850 120.400 0.107 0.000 2.362 113 K HA 0.036 4.355 4.320 -0.000 0.000 0.200 113 K C 1.733 178.347 176.600 0.024 0.000 1.046 113 K CA 0.271 56.599 56.287 0.069 0.000 0.952 113 K CB -0.159 32.392 32.500 0.086 0.000 0.753 113 K HN 0.344 nan 8.250 nan 0.000 0.466 114 F N 2.087 121.959 119.950 -0.131 0.000 2.502 114 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 114 F C 1.423 177.162 175.800 -0.103 0.000 1.111 114 F CA 1.007 58.903 58.000 -0.173 0.000 1.445 114 F CB -0.126 38.675 39.000 -0.331 0.000 1.081 114 F HN 0.098 nan 8.300 nan 0.000 0.558 115 N N -0.507 118.242 118.700 0.082 0.000 2.166 115 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 115 N C 2.194 177.695 175.510 -0.015 0.000 1.019 115 N CA 0.990 54.081 53.050 0.068 0.000 0.856 115 N CB -0.521 38.020 38.487 0.091 0.000 0.993 115 N HN 0.352 nan 8.380 nan 0.000 0.426 116 G N 1.656 110.423 108.800 -0.055 0.000 2.480 116 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 116 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 116 G C -0.808 174.004 174.900 -0.147 0.000 1.200 116 G CA 0.634 45.687 45.100 -0.080 0.000 0.782 116 G HN 0.264 nan 8.290 nan 0.000 0.554 117 P HA -0.067 nan 4.420 nan 0.000 0.216 117 P C 1.963 179.089 177.300 -0.290 0.000 1.153 117 P CA 0.827 63.715 63.100 -0.352 0.000 0.858 117 P CB -0.077 31.226 31.700 -0.662 0.000 0.789 118 I N -0.532 119.879 120.570 -0.265 0.000 2.179 118 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 118 I C 2.505 178.522 176.117 -0.166 0.000 1.088 118 I CA 1.520 62.689 61.300 -0.217 0.000 1.357 118 I CB -0.485 37.433 38.000 -0.136 0.000 1.051 118 I HN -0.037 nan 8.210 nan 0.000 0.409 119 K N 1.551 121.900 120.400 -0.085 0.000 2.063 119 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 119 K C 2.099 178.676 176.600 -0.039 0.000 1.048 119 K CA 1.631 57.902 56.287 -0.027 0.000 0.928 119 K CB 0.041 32.544 32.500 0.006 0.000 0.713 119 K HN 0.231 nan 8.250 nan 0.000 0.442 120 K N 0.067 120.424 120.400 -0.071 0.000 2.057 120 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 120 K C 2.036 178.592 176.600 -0.073 0.000 1.050 120 K CA 1.272 57.520 56.287 -0.064 0.000 0.935 120 K CB -0.031 32.421 32.500 -0.080 0.000 0.715 120 K HN -0.021 nan 8.250 nan 0.000 0.439 121 V N 2.117 121.962 119.914 -0.115 0.000 2.343 121 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 121 V C 2.235 178.279 176.094 -0.082 0.000 1.051 121 V CA 1.565 63.794 62.300 -0.118 0.000 1.036 121 V CB -0.432 31.289 31.823 -0.170 0.000 0.654 121 V HN 0.274 nan 8.190 nan 0.000 0.451 122 L N -0.012 121.160 121.223 -0.085 0.000 2.017 122 L HA -0.172 4.167 4.340 -0.000 0.000 0.208 122 L C 2.736 179.672 176.870 0.109 0.000 1.073 122 L CA 1.654 56.497 54.840 0.005 0.000 0.745 122 L CB -0.783 41.279 42.059 0.004 0.000 0.894 122 L HN 0.367 nan 8.230 nan 0.000 0.432 123 A N 0.024 122.877 122.820 0.055 0.000 1.933 123 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 123 A C 2.482 180.073 177.584 0.010 0.000 1.175 123 A CA 1.935 53.998 52.037 0.043 0.000 0.628 123 A CB -0.734 18.279 19.000 0.023 0.000 0.814 123 A HN 0.543 nan 8.150 nan 0.000 0.444 124 S N -0.995 114.702 115.700 -0.005 0.000 2.469 124 S HA -0.071 4.398 4.470 -0.000 0.000 0.238 124 S C 1.278 175.867 174.600 -0.019 0.000 0.998 124 S CA 1.311 59.498 58.200 -0.021 0.000 0.957 124 S CB -0.090 63.089 63.200 -0.036 0.000 0.764 124 S HN 0.385 nan 8.310 nan 0.000 0.514 125 K N 1.257 121.668 120.400 0.018 0.000 2.440 125 K HA 0.279 4.599 4.320 -0.000 0.000 0.206 125 K C -0.080 176.436 176.600 -0.140 0.000 1.025 125 K CA -0.142 56.154 56.287 0.015 0.000 1.135 125 K CB -0.157 32.446 32.500 0.171 0.000 0.856 125 K HN 0.368 nan 8.250 nan 0.000 0.502 126 N N 0.315 118.937 118.700 -0.130 0.000 2.829 126 N HA -0.183 4.557 4.740 -0.000 0.000 0.250 126 N C -0.950 174.346 175.510 -0.356 0.000 1.090 126 N CA 0.658 53.570 53.050 -0.229 0.000 0.781 126 N CB -1.691 36.624 38.487 -0.287 0.000 1.124 126 N HN 0.140 nan 8.380 nan 0.000 0.559 127 F N 1.140 121.030 119.950 -0.099 0.000 2.361 127 F HA 0.524 5.051 4.527 -0.000 0.000 0.364 127 F C 1.655 177.519 175.800 0.106 0.000 1.120 127 F CA -0.260 57.660 58.000 -0.132 0.000 1.102 127 F CB 1.231 40.026 39.000 -0.343 0.000 1.183 127 F HN -0.033 nan 8.300 nan 0.000 0.476 128 G N 1.995 111.024 108.800 0.382 0.000 2.508 128 G HA2 0.059 4.019 3.960 -0.000 0.000 0.278 128 G HA3 0.059 4.019 3.960 -0.000 0.000 0.278 128 G C 0.402 175.477 174.900 0.292 0.000 1.389 128 G CA -0.421 44.844 45.100 0.275 0.000 1.050 128 G HN 0.581 nan 8.290 nan 0.000 0.522 129 D N -0.787 119.716 120.400 0.171 0.000 2.191 129 D HA -0.175 4.465 4.640 -0.000 0.000 0.195 129 D C 2.095 178.464 176.300 0.115 0.000 1.003 129 D CA 1.515 55.592 54.000 0.128 0.000 0.867 129 D CB 0.047 40.895 40.800 0.079 0.000 0.926 129 D HN 0.511 nan 8.370 nan 0.000 0.450 130 K N -0.602 119.842 120.400 0.074 0.000 2.063 130 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 130 K C 1.825 178.374 176.600 -0.084 0.000 1.048 130 K CA 1.160 57.412 56.287 -0.059 0.000 0.928 130 K CB -0.179 32.209 32.500 -0.188 0.000 0.713 130 K HN 0.211 nan 8.250 nan 0.000 0.442 131 Y N 0.107 120.516 120.300 0.180 0.000 2.220 131 Y HA -0.048 4.502 4.550 -0.001 0.000 0.291 131 Y C 2.373 178.454 175.900 0.302 0.000 1.129 131 Y CA 1.103 59.349 58.100 0.243 0.000 1.161 131 Y CB -0.433 38.208 38.460 0.302 0.000 0.997 131 Y HN 0.182 nan 8.280 nan 0.000 0.522 132 A N 0.351 123.387 122.820 0.360 0.000 1.933 132 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 132 A C 1.916 179.640 177.584 0.233 0.000 1.175 132 A CA 1.990 54.194 52.037 0.278 0.000 0.628 132 A CB -0.920 18.185 19.000 0.175 0.000 0.814 132 A HN 0.622 nan 8.150 nan 0.000 0.444 133 N N -0.090 118.702 118.700 0.153 0.000 2.270 133 N HA -0.023 4.717 4.740 -0.000 0.000 0.181 133 N C 1.935 177.487 175.510 0.071 0.000 1.016 133 N CA 0.777 53.881 53.050 0.091 0.000 0.870 133 N CB -0.189 38.323 38.487 0.042 0.000 0.979 133 N HN 0.509 nan 8.380 nan 0.000 0.431 134 A N 0.534 123.393 122.820 0.064 0.000 1.898 134 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 134 A C 1.623 179.165 177.584 -0.071 0.000 1.181 134 A CA 0.910 52.924 52.037 -0.039 0.000 0.620 134 A CB -0.874 18.073 19.000 -0.088 0.000 0.819 134 A HN 0.396 nan 8.150 nan 0.000 0.442 135 W N -0.262 121.059 121.300 0.036 0.000 2.402 135 W HA 0.050 4.709 4.660 -0.001 0.000 0.286 135 W C 2.692 179.230 176.519 0.031 0.000 1.221 135 W CA 1.257 58.624 57.345 0.036 0.000 1.257 135 W CB -0.108 29.390 29.460 0.064 0.000 1.120 135 W HN 0.380 nan 8.180 nan 0.000 0.551 136 A N 0.340 123.300 122.820 0.233 0.000 1.972 136 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 136 A C 1.878 179.510 177.584 0.080 0.000 1.169 136 A CA 1.716 53.845 52.037 0.153 0.000 0.635 136 A CB -0.536 18.534 19.000 0.116 0.000 0.810 136 A HN 0.306 nan 8.150 nan 0.000 0.446 137 K N -1.046 119.369 120.400 0.024 0.000 2.155 137 K HA -0.029 4.290 4.320 -0.000 0.000 0.203 137 K C 1.865 178.418 176.600 -0.078 0.000 1.052 137 K CA 1.106 57.374 56.287 -0.033 0.000 0.948 137 K CB -0.258 32.205 32.500 -0.062 0.000 0.728 137 K HN 0.400 nan 8.250 nan 0.000 0.448 138 L N 0.894 122.053 121.223 -0.108 0.000 2.056 138 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 138 L C 1.948 178.754 176.870 -0.106 0.000 1.078 138 L CA 1.437 56.170 54.840 -0.178 0.000 0.749 138 L CB -0.304 41.589 42.059 -0.277 0.000 0.901 138 L HN -0.134 nan 8.230 nan 0.000 0.433 139 V N 0.279 120.220 119.914 0.044 0.000 2.469 139 V HA -0.296 3.824 4.120 -0.000 0.000 0.251 139 V C 2.797 178.930 176.094 0.065 0.000 1.064 139 V CA 1.525 63.907 62.300 0.137 0.000 1.066 139 V CB -1.328 30.637 31.823 0.237 0.000 0.667 139 V HN 0.615 nan 8.190 nan 0.000 0.461 140 A N -0.303 122.527 122.820 0.015 0.000 1.972 140 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 140 A C 2.373 179.907 177.584 -0.084 0.000 1.169 140 A CA 1.874 53.903 52.037 -0.013 0.000 0.635 140 A CB -0.541 18.450 19.000 -0.014 0.000 0.810 140 A HN 0.362 nan 8.150 nan 0.000 0.446 141 V N -0.383 119.444 119.914 -0.145 0.000 2.343 141 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 141 V C 2.544 178.482 176.094 -0.260 0.000 1.051 141 V CA 2.052 64.223 62.300 -0.214 0.000 1.036 141 V CB -0.773 30.871 31.823 -0.298 0.000 0.654 141 V HN 0.386 nan 8.190 nan 0.000 0.451 142 V N -0.478 119.249 119.914 -0.311 0.000 2.427 142 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 142 V C 2.424 178.312 176.094 -0.343 0.000 1.051 142 V CA 1.815 63.879 62.300 -0.392 0.000 1.048 142 V CB -0.760 30.744 31.823 -0.532 0.000 0.666 142 V HN 0.578 nan 8.190 nan 0.000 0.456 143 Q N 0.105 119.771 119.800 -0.223 0.000 2.170 143 Q HA -0.149 4.191 4.340 -0.000 0.000 0.203 143 Q C 2.351 178.285 176.000 -0.110 0.000 0.976 143 Q CA 1.611 57.332 55.803 -0.137 0.000 0.858 143 Q CB -0.411 28.323 28.738 -0.008 0.000 0.907 143 Q HN 0.673 nan 8.270 nan 0.000 0.433 144 A N 0.655 123.409 122.820 -0.110 0.000 2.125 144 A HA -0.016 4.303 4.320 -0.000 0.000 0.219 144 A C 2.013 179.543 177.584 -0.091 0.000 1.156 144 A CA 1.402 53.388 52.037 -0.085 0.000 0.671 144 A CB -0.294 18.654 19.000 -0.087 0.000 0.794 144 A HN 0.361 nan 8.150 nan 0.000 0.459 145 A N -1.247 121.498 122.820 -0.126 0.000 2.267 145 A HA 0.555 4.875 4.320 -0.000 0.000 0.213 145 A C 0.847 178.373 177.584 -0.097 0.000 1.192 145 A CA -0.153 51.819 52.037 -0.108 0.000 0.851 145 A CB -0.046 18.880 19.000 -0.123 0.000 0.881 145 A HN 0.394 nan 8.150 nan 0.000 0.494 146 L N 0.000 121.156 121.223 -0.111 0.000 2.949 146 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 146 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 146 L CB 0.000 41.985 42.059 -0.123 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502