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 2gze_1_B DATA FIRST_RESID 2 DATA SEQUENCE ESKRNKPGKA TGKGKPVGDK WLDDAGKDSG APIPDRIADK LRDKEFKSFD DATA SEQUENCE DFRKAVWEEV SKDPELSKNL NPSNKSSVSK GYSPFTPKNQ QVGGRKVYEL DATA SEQUENCE HHDKPISQGG EVYDMDNIRV TTPKRHIDIH RG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.601 176.600 0.002 0.000 1.382 2 E CA 0.000 56.404 56.400 0.007 0.000 0.976 2 E CB 0.000 29.704 29.700 0.007 0.000 0.812 3 S N 0.472 116.176 115.700 0.007 0.000 2.647 3 S HA 0.327 4.796 4.470 -0.001 0.000 0.300 3 S C 0.351 174.948 174.600 -0.006 0.000 1.129 3 S CA -0.592 57.606 58.200 -0.004 0.000 1.029 3 S CB 1.767 64.970 63.200 0.004 0.000 1.007 3 S HN 0.303 nan 8.310 nan 0.000 0.484 4 K N 3.359 123.739 120.400 -0.034 0.000 2.074 4 K HA -0.158 4.161 4.320 -0.001 0.000 0.209 4 K C 2.057 178.626 176.600 -0.051 0.000 1.048 4 K CA 1.897 58.156 56.287 -0.046 0.000 0.926 4 K CB -0.140 32.307 32.500 -0.089 0.000 0.713 4 K HN 0.750 nan 8.250 nan 0.000 0.444 5 R N -0.242 120.208 120.500 -0.083 0.000 2.341 5 R HA -0.040 4.300 4.340 -0.001 0.000 0.213 5 R C 0.585 176.930 176.300 0.075 0.000 1.082 5 R CA 1.250 57.302 56.100 -0.081 0.000 1.017 5 R CB -0.234 29.998 30.300 -0.115 0.000 0.860 5 R HN 0.139 nan 8.270 nan 0.000 0.473 6 N N 0.659 119.409 118.700 0.084 0.000 2.230 6 N HA 0.013 4.752 4.740 -0.001 0.000 0.202 6 N C -0.546 175.052 175.510 0.146 0.000 1.119 6 N CA 0.162 53.291 53.050 0.131 0.000 0.851 6 N CB 0.507 39.051 38.487 0.095 0.000 0.990 6 N HN 0.175 nan 8.380 nan 0.000 0.497 7 K N 2.206 122.696 120.400 0.150 0.000 2.172 7 K HA 0.307 4.626 4.320 -0.001 0.000 0.276 7 K C -2.643 174.110 176.600 0.256 0.000 1.013 7 K CA -1.703 54.677 56.287 0.156 0.000 0.913 7 K CB 1.121 33.690 32.500 0.114 0.000 1.055 7 K HN -0.137 nan 8.250 nan 0.000 0.461 8 P HA 0.121 nan 4.420 nan 0.000 0.267 8 P C -0.577 176.787 177.300 0.106 0.000 1.200 8 P CA -0.070 63.118 63.100 0.147 0.000 0.772 8 P CB 0.745 32.484 31.700 0.065 0.000 0.855 9 G N 0.832 109.539 108.800 -0.156 0.000 2.623 9 G HA2 0.459 4.418 3.960 -0.001 0.000 0.290 9 G HA3 0.459 4.418 3.960 -0.001 0.000 0.290 9 G C -1.699 172.939 174.900 -0.437 0.000 1.437 9 G CA -0.752 44.202 45.100 -0.244 0.000 0.798 9 G HN 0.273 nan 8.290 nan 0.000 0.488 10 K N 0.104 120.388 120.400 -0.193 0.000 2.138 10 K HA 0.647 4.967 4.320 -0.001 0.000 0.263 10 K C 0.199 176.810 176.600 0.018 0.000 0.965 10 K CA -0.431 55.798 56.287 -0.097 0.000 0.868 10 K CB 2.140 34.611 32.500 -0.048 0.000 1.083 10 K HN 0.667 nan 8.250 nan 0.000 0.443 11 A N 1.974 124.899 122.820 0.174 0.000 2.440 11 A HA 0.305 4.624 4.320 -0.001 0.000 0.251 11 A C 0.262 177.934 177.584 0.147 0.000 1.089 11 A CA 0.022 52.197 52.037 0.229 0.000 0.779 11 A CB 0.051 19.326 19.000 0.458 0.000 1.022 11 A HN 0.787 nan 8.150 nan 0.000 0.492 12 T N -0.954 113.668 114.554 0.113 0.000 2.838 12 T HA 0.884 5.233 4.350 -0.001 0.000 0.292 12 T C 0.078 174.820 174.700 0.070 0.000 1.113 12 T CA -0.093 62.055 62.100 0.079 0.000 1.008 12 T CB 1.356 70.260 68.868 0.060 0.000 1.259 12 T HN 2.614 nan 8.240 nan 0.000 0.520 13 G N 0.219 109.050 108.800 0.052 0.000 2.619 13 G HA2 0.003 3.962 3.960 -0.001 0.000 0.686 13 G HA3 0.003 3.962 3.960 -0.001 0.000 0.686 13 G C -0.106 174.817 174.900 0.037 0.000 1.256 13 G CA 0.088 45.212 45.100 0.041 0.000 0.826 13 G HN 0.946 nan 8.290 nan 0.000 0.619 14 K N 0.009 120.424 120.400 0.025 0.000 2.313 14 K HA 0.432 4.752 4.320 -0.001 0.000 0.197 14 K C 1.700 178.304 176.600 0.006 0.000 1.061 14 K CA 1.606 57.901 56.287 0.014 0.000 0.980 14 K CB -0.214 32.291 32.500 0.008 0.000 0.888 14 K HN 2.487 nan 8.250 nan 0.000 0.502 15 G N 1.479 110.286 108.800 0.012 0.000 2.641 15 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.254 15 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.254 15 G C -0.951 173.944 174.900 -0.008 0.000 1.315 15 G CA -0.032 45.070 45.100 0.003 0.000 0.907 15 G HN 0.297 nan 8.290 nan 0.000 0.572 16 K N 0.307 120.694 120.400 -0.023 0.000 2.508 16 K HA 0.481 4.800 4.320 -0.001 0.000 0.260 16 K C -2.889 173.680 176.600 -0.051 0.000 0.949 16 K CA -1.752 54.523 56.287 -0.019 0.000 0.834 16 K CB 2.858 35.364 32.500 0.010 0.000 1.365 16 K HN 0.297 nan 8.250 nan 0.000 0.437 17 P HA 0.024 nan 4.420 nan 0.000 0.268 17 P C -0.746 176.520 177.300 -0.055 0.000 1.204 17 P CA -0.418 62.646 63.100 -0.059 0.000 0.768 17 P CB 0.656 32.335 31.700 -0.035 0.000 0.842 18 V N 0.610 120.463 119.914 -0.103 0.000 3.074 18 V HA 1.003 5.122 4.120 -0.001 0.000 0.314 18 V C -0.058 176.011 176.094 -0.042 0.000 1.117 18 V CA -0.533 61.726 62.300 -0.068 0.000 1.014 18 V CB 1.870 33.570 31.823 -0.204 0.000 1.057 18 V HN 0.648 nan 8.190 nan 0.000 0.438 19 G N 0.086 108.909 108.800 0.038 0.000 3.257 19 G HA2 0.460 4.420 3.960 -0.001 0.000 0.205 19 G HA3 0.460 4.420 3.960 -0.001 0.000 0.205 19 G C -0.304 174.652 174.900 0.094 0.000 1.234 19 G CA 0.149 45.275 45.100 0.043 0.000 0.918 19 G HN 0.640 nan 8.290 nan 0.000 0.602 20 D N -0.174 120.276 120.400 0.082 0.000 2.219 20 D HA -0.084 4.555 4.640 -0.001 0.000 0.205 20 D C 2.052 178.429 176.300 0.127 0.000 0.970 20 D CA 0.909 54.969 54.000 0.100 0.000 0.851 20 D CB 0.175 41.015 40.800 0.067 0.000 0.943 20 D HN 0.564 nan 8.370 nan 0.000 0.488 21 K N -0.269 120.204 120.400 0.121 0.000 2.476 21 K HA -0.051 4.268 4.320 -0.001 0.000 0.196 21 K C 1.579 178.267 176.600 0.146 0.000 1.025 21 K CA -0.420 55.932 56.287 0.109 0.000 1.138 21 K CB -0.319 32.227 32.500 0.077 0.000 0.860 21 K HN 0.031 nan 8.250 nan 0.000 0.515 22 W N 1.817 123.117 121.300 -0.001 0.000 2.301 22 W HA -0.234 4.426 4.660 0.001 0.000 0.325 22 W C 1.185 177.693 176.519 -0.019 0.000 1.250 22 W CA 1.672 59.011 57.345 -0.011 0.000 1.261 22 W CB -0.473 28.974 29.460 -0.022 0.000 1.157 22 W HN 0.099 nan 8.180 nan 0.000 0.473 23 L N 0.615 121.669 121.223 -0.282 0.000 2.478 23 L HA -0.110 4.230 4.340 -0.001 0.000 0.223 23 L C 1.908 178.676 176.870 -0.170 0.000 1.140 23 L CA 0.985 55.504 54.840 -0.536 0.000 0.842 23 L CB -0.761 40.886 42.059 -0.688 0.000 0.953 23 L HN -0.083 nan 8.230 nan 0.000 0.452 24 D N 0.183 120.554 120.400 -0.048 0.000 2.117 24 D HA -0.168 4.471 4.640 -0.001 0.000 0.198 24 D C 1.676 177.981 176.300 0.008 0.000 0.982 24 D CA 1.037 55.045 54.000 0.015 0.000 0.828 24 D CB -0.108 40.712 40.800 0.034 0.000 0.967 24 D HN 0.182 nan 8.370 nan 0.000 0.464 25 D N 0.374 120.770 120.400 -0.007 0.000 2.221 25 D HA -0.097 4.542 4.640 -0.001 0.000 0.204 25 D C 1.916 178.208 176.300 -0.013 0.000 0.982 25 D CA 0.938 54.941 54.000 0.005 0.000 0.857 25 D CB -0.289 40.534 40.800 0.039 0.000 0.934 25 D HN 0.148 nan 8.370 nan 0.000 0.475 26 A N 0.453 123.239 122.820 -0.056 0.000 2.024 26 A HA -0.060 4.259 4.320 -0.001 0.000 0.220 26 A C 2.207 179.813 177.584 0.036 0.000 1.164 26 A CA 1.793 53.823 52.037 -0.011 0.000 0.643 26 A CB -0.729 18.295 19.000 0.040 0.000 0.806 26 A HN 0.300 nan 8.150 nan 0.000 0.451 27 G N -0.951 107.872 108.800 0.039 0.000 3.088 27 G HA2 0.290 4.249 3.960 -0.001 0.000 0.212 27 G HA3 0.290 4.249 3.960 -0.001 0.000 0.212 27 G C 0.424 175.331 174.900 0.011 0.000 1.173 27 G CA -0.148 44.965 45.100 0.023 0.000 0.779 27 G HN 0.512 nan 8.290 nan 0.000 0.540 28 K N 0.495 120.902 120.400 0.011 0.000 2.385 28 K HA 0.410 4.729 4.320 -0.001 0.000 0.248 28 K C -0.287 176.317 176.600 0.008 0.000 0.955 28 K CA -0.908 55.385 56.287 0.010 0.000 0.816 28 K CB 1.986 34.496 32.500 0.016 0.000 1.250 28 K HN -0.093 nan 8.250 nan 0.000 0.434 29 D N 0.364 120.767 120.400 0.006 0.000 3.574 29 D HA -0.238 4.401 4.640 -0.001 0.000 0.153 29 D C 0.524 176.827 176.300 0.005 0.000 0.965 29 D CA 1.702 55.707 54.000 0.009 0.000 1.047 29 D CB -0.895 39.916 40.800 0.019 0.000 0.492 29 D HN 0.542 nan 8.370 nan 0.000 0.492 30 S N 1.555 117.270 115.700 0.024 0.000 2.605 30 S HA 0.468 4.937 4.470 -0.001 0.000 0.217 30 S C 0.905 175.540 174.600 0.059 0.000 0.958 30 S CA 0.796 59.023 58.200 0.045 0.000 0.919 30 S CB 0.604 63.851 63.200 0.079 0.000 0.780 30 S HN 0.927 nan 8.310 nan 0.000 0.507 31 G N 1.149 109.968 108.800 0.032 0.000 2.655 31 G HA2 0.207 4.166 3.960 -0.001 0.000 0.680 31 G HA3 0.207 4.166 3.960 -0.001 0.000 0.680 31 G C -0.435 174.495 174.900 0.050 0.000 1.302 31 G CA -0.753 44.365 45.100 0.030 0.000 0.872 31 G HN 0.668 nan 8.290 nan 0.000 0.540 32 A N 1.338 124.180 122.820 0.036 0.000 2.316 32 A HA 0.875 5.195 4.320 -0.001 0.000 0.284 32 A C -1.296 176.398 177.584 0.184 0.000 1.115 32 A CA -0.619 51.475 52.037 0.095 0.000 0.812 32 A CB 0.606 19.572 19.000 -0.057 0.000 1.064 32 A HN 0.824 nan 8.150 nan 0.000 0.489 33 P HA 0.148 nan 4.420 nan 0.000 0.272 33 P C -0.398 177.061 177.300 0.264 0.000 1.240 33 P CA -0.240 62.972 63.100 0.187 0.000 0.791 33 P CB 0.479 32.251 31.700 0.120 0.000 0.978 34 I N 2.199 122.857 120.570 0.147 0.000 2.598 34 I HA 0.082 4.251 4.170 -0.001 0.000 0.284 34 I C -1.948 174.143 176.117 -0.044 0.000 1.140 34 I CA -2.093 59.258 61.300 0.084 0.000 1.420 34 I CB -0.528 37.515 38.000 0.070 0.000 1.387 34 I HN 0.146 nan 8.210 nan 0.000 0.553 35 P HA 0.018 nan 4.420 nan 0.000 0.268 35 P C 0.418 177.605 177.300 -0.188 0.000 1.204 35 P CA -0.101 62.798 63.100 -0.334 0.000 0.768 35 P CB 0.461 31.788 31.700 -0.621 0.000 0.842 36 D N 4.102 124.421 120.400 -0.136 0.000 2.172 36 D HA -0.250 4.389 4.640 -0.001 0.000 0.196 36 D C 1.289 177.533 176.300 -0.094 0.000 0.999 36 D CA 1.801 55.749 54.000 -0.087 0.000 0.856 36 D CB -0.586 40.175 40.800 -0.066 0.000 0.934 36 D HN 0.363 nan 8.370 nan 0.000 0.453 37 R N -0.130 120.290 120.500 -0.133 0.000 2.092 37 R HA 0.115 4.455 4.340 -0.001 0.000 0.231 37 R C 2.649 178.878 176.300 -0.117 0.000 1.119 37 R CA 0.969 56.996 56.100 -0.121 0.000 0.970 37 R CB -0.297 29.914 30.300 -0.148 0.000 0.864 37 R HN 0.290 nan 8.270 nan 0.000 0.440 38 I N 0.386 120.862 120.570 -0.157 0.000 2.286 38 I HA -0.184 3.985 4.170 -0.001 0.000 0.245 38 I C 2.484 178.558 176.117 -0.071 0.000 1.104 38 I CA 0.921 62.135 61.300 -0.143 0.000 1.397 38 I CB -0.302 37.569 38.000 -0.215 0.000 1.072 38 I HN 0.195 nan 8.210 nan 0.000 0.417 39 A N 0.516 123.309 122.820 -0.046 0.000 1.940 39 A HA -0.249 4.070 4.320 -0.001 0.000 0.219 39 A C 1.887 179.482 177.584 0.018 0.000 1.176 39 A CA 2.009 54.055 52.037 0.015 0.000 0.631 39 A CB -0.571 18.440 19.000 0.017 0.000 0.814 39 A HN 0.344 nan 8.150 nan 0.000 0.446 40 D N -0.240 120.154 120.400 -0.011 0.000 2.149 40 D HA -0.127 4.512 4.640 -0.001 0.000 0.198 40 D C 1.895 178.197 176.300 0.002 0.000 0.990 40 D CA 1.470 55.466 54.000 -0.006 0.000 0.839 40 D CB -0.198 40.588 40.800 -0.022 0.000 0.948 40 D HN 0.519 nan 8.370 nan 0.000 0.460 41 K N -0.235 120.162 120.400 -0.005 0.000 2.116 41 K HA 0.102 4.421 4.320 -0.001 0.000 0.203 41 K C 2.051 178.675 176.600 0.041 0.000 1.052 41 K CA 0.436 56.724 56.287 0.002 0.000 0.952 41 K CB 0.195 32.682 32.500 -0.021 0.000 0.729 41 K HN 0.115 nan 8.250 nan 0.000 0.446 42 L N 0.190 121.459 121.223 0.078 0.000 2.477 42 L HA 0.101 4.440 4.340 -0.001 0.000 0.220 42 L C 0.719 177.721 176.870 0.219 0.000 1.106 42 L CA -0.139 54.817 54.840 0.193 0.000 0.851 42 L CB -0.001 42.197 42.059 0.232 0.000 0.994 42 L HN 0.040 nan 8.230 nan 0.000 0.462 43 R N 1.492 122.074 120.500 0.137 0.000 2.585 43 R HA -0.095 4.244 4.340 -0.001 0.000 0.275 43 R C 0.174 176.521 176.300 0.078 0.000 1.018 43 R CA 0.565 56.733 56.100 0.113 0.000 1.072 43 R CB 0.199 30.539 30.300 0.067 0.000 0.953 43 R HN 0.214 nan 8.270 nan 0.000 0.419 44 D N 0.394 120.836 120.400 0.069 0.000 2.946 44 D HA -0.173 4.466 4.640 -0.001 0.000 0.202 44 D C -0.656 175.620 176.300 -0.040 0.000 1.068 44 D CA 1.400 55.408 54.000 0.014 0.000 1.011 44 D CB -0.313 40.488 40.800 0.001 0.000 1.105 44 D HN 0.536 nan 8.370 nan 0.000 0.425 45 K N 1.159 121.530 120.400 -0.050 0.000 2.270 45 K HA 0.285 4.605 4.320 -0.001 0.000 0.276 45 K C 0.469 176.788 176.600 -0.467 0.000 1.023 45 K CA -0.022 56.104 56.287 -0.269 0.000 0.955 45 K CB 1.268 33.558 32.500 -0.350 0.000 0.975 45 K HN 0.110 nan 8.250 nan 0.000 0.471 46 E N 2.307 122.191 120.200 -0.527 0.000 2.249 46 E HA 0.240 4.589 4.350 -0.001 0.000 0.280 46 E C -1.297 174.865 176.600 -0.731 0.000 1.016 46 E CA -0.510 55.609 56.400 -0.467 0.000 0.830 46 E CB 0.612 30.164 29.700 -0.247 0.000 1.081 46 E HN 0.253 nan 8.360 nan 0.000 0.395 47 F N 2.496 122.327 119.950 -0.199 0.000 2.520 47 F HA 0.251 4.777 4.527 -0.002 0.000 0.322 47 F C 1.126 176.893 175.800 -0.056 0.000 1.103 47 F CA -0.755 57.180 58.000 -0.108 0.000 0.926 47 F CB 1.703 40.661 39.000 -0.071 0.000 1.154 47 F HN 0.472 nan 8.300 nan 0.000 0.453 48 K N -0.149 120.377 120.400 0.211 0.000 2.418 48 K HA 0.234 4.553 4.320 -0.001 0.000 0.195 48 K C 0.017 176.768 176.600 0.252 0.000 1.035 48 K CA 0.548 56.937 56.287 0.169 0.000 1.003 48 K CB 0.255 32.823 32.500 0.113 0.000 0.793 48 K HN 0.546 nan 8.250 nan 0.000 0.494 49 S N -1.293 114.624 115.700 0.362 0.000 2.587 49 S HA 0.216 4.685 4.470 -0.001 0.000 0.269 49 S C -0.027 174.871 174.600 0.498 0.000 1.154 49 S CA -1.005 57.430 58.200 0.392 0.000 0.824 49 S CB 0.350 63.702 63.200 0.254 0.000 1.118 49 S HN 0.060 nan 8.310 nan 0.000 0.462 50 F N 1.730 121.827 119.950 0.246 0.000 2.202 50 F HA -0.011 4.515 4.527 -0.002 0.000 0.301 50 F C 1.904 177.843 175.800 0.232 0.000 1.082 50 F CA 2.216 60.315 58.000 0.166 0.000 1.313 50 F CB -0.388 38.605 39.000 -0.011 0.000 1.024 50 F HN 0.893 nan 8.300 nan 0.000 0.495 51 D N -0.105 120.408 120.400 0.188 0.000 2.149 51 D HA -0.200 4.440 4.640 -0.001 0.000 0.198 51 D C 1.821 178.150 176.300 0.048 0.000 0.990 51 D CA 1.713 55.771 54.000 0.097 0.000 0.839 51 D CB -0.225 40.661 40.800 0.143 0.000 0.948 51 D HN 0.287 nan 8.370 nan 0.000 0.460 52 D N -0.717 119.759 120.400 0.126 0.000 2.144 52 D HA -0.160 4.479 4.640 -0.001 0.000 0.200 52 D C 1.822 178.159 176.300 0.061 0.000 0.978 52 D CA 0.501 54.601 54.000 0.166 0.000 0.833 52 D CB -0.396 40.576 40.800 0.287 0.000 0.961 52 D HN 0.308 nan 8.370 nan 0.000 0.470 53 F N 2.319 122.089 119.950 -0.301 0.000 2.102 53 F HA -0.167 4.358 4.527 -0.003 0.000 0.298 53 F C 2.417 177.841 175.800 -0.628 0.000 1.105 53 F CA 1.375 58.849 58.000 -0.877 0.000 1.239 53 F CB -0.086 38.382 39.000 -0.886 0.000 0.991 53 F HN -0.246 nan 8.300 nan 0.000 0.474 54 R N 0.997 121.148 120.500 -0.583 0.000 2.094 54 R HA -0.260 4.079 4.340 -0.001 0.000 0.239 54 R C 2.445 178.594 176.300 -0.252 0.000 1.137 54 R CA 2.195 58.030 56.100 -0.442 0.000 0.943 54 R CB -0.627 29.578 30.300 -0.159 0.000 0.850 54 R HN 0.347 nan 8.270 nan 0.000 0.433 55 K N -0.205 120.145 120.400 -0.084 0.000 2.044 55 K HA -0.170 4.149 4.320 -0.001 0.000 0.210 55 K C 1.976 178.545 176.600 -0.051 0.000 1.049 55 K CA 1.728 58.038 56.287 0.038 0.000 0.927 55 K CB -0.227 32.317 32.500 0.074 0.000 0.713 55 K HN 0.306 nan 8.250 nan 0.000 0.443 56 A N 0.478 123.195 122.820 -0.172 0.000 1.902 56 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 56 A C 2.237 179.626 177.584 -0.325 0.000 1.181 56 A CA 1.661 53.596 52.037 -0.171 0.000 0.623 56 A CB -0.632 18.329 19.000 -0.066 0.000 0.818 56 A HN 0.183 nan 8.150 nan 0.000 0.443 57 V N -1.877 117.652 119.914 -0.641 0.000 2.255 57 V HA -0.324 3.795 4.120 -0.001 0.000 0.247 57 V C 2.304 178.100 176.094 -0.497 0.000 1.051 57 V CA 2.087 63.951 62.300 -0.727 0.000 1.018 57 V CB -1.112 30.070 31.823 -1.070 0.000 0.641 57 V HN 0.825 nan 8.190 nan 0.000 0.445 58 W N 0.110 121.339 121.300 -0.118 0.000 2.402 58 W HA -0.065 4.595 4.660 0.000 0.000 0.286 58 W C 2.490 178.988 176.519 -0.035 0.000 1.221 58 W CA 0.815 58.139 57.345 -0.036 0.000 1.257 58 W CB -0.234 29.222 29.460 -0.007 0.000 1.120 58 W HN 0.252 nan 8.180 nan 0.000 0.551 59 E N 0.399 120.669 120.200 0.118 0.000 2.110 59 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 59 E C 1.937 178.549 176.600 0.021 0.000 0.988 59 E CA 1.116 57.549 56.400 0.056 0.000 0.804 59 E CB -0.174 29.540 29.700 0.024 0.000 0.745 59 E HN 0.254 nan 8.360 nan 0.000 0.458 60 E N 0.478 120.659 120.200 -0.032 0.000 2.107 60 E HA -0.105 4.244 4.350 -0.001 0.000 0.191 60 E C 2.351 178.933 176.600 -0.030 0.000 0.982 60 E CA 0.471 56.840 56.400 -0.052 0.000 0.809 60 E CB -0.198 29.439 29.700 -0.105 0.000 0.756 60 E HN 0.111 nan 8.360 nan 0.000 0.459 61 V N 2.175 122.094 119.914 0.007 0.000 2.282 61 V HA -0.305 3.814 4.120 -0.001 0.000 0.249 61 V C 2.705 178.865 176.094 0.110 0.000 1.057 61 V CA 2.208 64.567 62.300 0.099 0.000 1.032 61 V CB -0.920 31.101 31.823 0.330 0.000 0.645 61 V HN 0.361 nan 8.190 nan 0.000 0.447 62 S N 0.085 115.855 115.700 0.118 0.000 2.383 62 S HA -0.268 4.201 4.470 -0.001 0.000 0.229 62 S C 1.866 176.491 174.600 0.041 0.000 1.030 62 S CA 1.733 59.981 58.200 0.081 0.000 1.002 62 S CB -0.459 62.781 63.200 0.066 0.000 0.829 62 S HN 0.674 nan 8.310 nan 0.000 0.467 63 K N 0.838 121.251 120.400 0.023 0.000 2.418 63 K HA 0.144 4.463 4.320 -0.001 0.000 0.195 63 K C 0.110 176.707 176.600 -0.006 0.000 1.035 63 K CA 0.408 56.697 56.287 0.004 0.000 1.003 63 K CB 0.021 32.518 32.500 -0.006 0.000 0.793 63 K HN 0.378 nan 8.250 nan 0.000 0.494 64 D N 1.318 121.713 120.400 -0.008 0.000 2.359 64 D HA 0.073 4.712 4.640 -0.001 0.000 0.230 64 D C -1.776 174.517 176.300 -0.012 0.000 1.118 64 D CA -2.391 51.593 54.000 -0.027 0.000 0.844 64 D CB 1.592 42.354 40.800 -0.063 0.000 1.059 64 D HN -0.106 nan 8.370 nan 0.000 0.493 65 P HA -0.123 nan 4.420 nan 0.000 0.220 65 P C 0.855 178.155 177.300 -0.000 0.000 1.148 65 P CA 0.824 63.924 63.100 -0.000 0.000 0.803 65 P CB 0.714 32.411 31.700 -0.004 0.000 0.782 66 E N -0.276 119.913 120.200 -0.019 0.000 2.158 66 E HA 0.007 4.357 4.350 -0.001 0.000 0.191 66 E C 2.247 178.840 176.600 -0.012 0.000 0.982 66 E CA 0.725 57.112 56.400 -0.022 0.000 0.823 66 E CB -0.454 29.218 29.700 -0.048 0.000 0.766 66 E HN 0.362 nan 8.360 nan 0.000 0.468 67 L N 0.801 122.007 121.223 -0.028 0.000 2.127 67 L HA -0.040 4.299 4.340 -0.001 0.000 0.203 67 L C 2.547 179.488 176.870 0.118 0.000 1.080 67 L CA 1.171 56.024 54.840 0.021 0.000 0.768 67 L CB -0.475 41.529 42.059 -0.093 0.000 0.924 67 L HN 0.065 nan 8.230 nan 0.000 0.444 68 S N 0.746 116.496 115.700 0.084 0.000 2.453 68 S HA -0.170 4.299 4.470 -0.001 0.000 0.231 68 S C 1.890 176.538 174.600 0.079 0.000 1.005 68 S CA 0.839 59.097 58.200 0.097 0.000 0.949 68 S CB -0.370 62.873 63.200 0.071 0.000 0.774 68 S HN 0.531 nan 8.310 nan 0.000 0.510 69 K N 1.400 121.837 120.400 0.063 0.000 2.362 69 K HA 0.009 4.328 4.320 -0.001 0.000 0.200 69 K C 0.872 177.508 176.600 0.060 0.000 1.046 69 K CA 1.501 57.818 56.287 0.051 0.000 0.952 69 K CB -0.644 31.878 32.500 0.037 0.000 0.753 69 K HN 0.482 nan 8.250 nan 0.000 0.466 70 N N 0.583 119.332 118.700 0.082 0.000 2.314 70 N HA 0.177 4.916 4.740 -0.001 0.000 0.200 70 N C -0.791 174.769 175.510 0.083 0.000 1.135 70 N CA -0.195 52.906 53.050 0.084 0.000 0.835 70 N CB 0.253 38.803 38.487 0.105 0.000 0.989 70 N HN 0.075 nan 8.380 nan 0.000 0.478 71 L N 0.967 122.239 121.223 0.082 0.000 2.334 71 L HA 0.348 4.688 4.340 -0.001 0.000 0.276 71 L C 0.137 177.043 176.870 0.060 0.000 1.014 71 L CA -1.220 53.665 54.840 0.076 0.000 0.815 71 L CB 1.028 43.139 42.059 0.086 0.000 1.268 71 L HN 0.205 nan 8.230 nan 0.000 0.428 72 N N 2.575 121.308 118.700 0.054 0.000 2.379 72 N HA 0.236 4.975 4.740 -0.001 0.000 0.260 72 N C -2.281 173.251 175.510 0.036 0.000 1.254 72 N CA -1.626 51.447 53.050 0.039 0.000 0.958 72 N CB 0.395 38.899 38.487 0.030 0.000 1.208 72 N HN 0.179 nan 8.380 nan 0.000 0.532 73 P HA -0.096 nan 4.420 nan 0.000 0.216 73 P C 1.183 178.499 177.300 0.026 0.000 1.153 73 P CA 1.835 64.948 63.100 0.023 0.000 0.858 73 P CB 0.070 31.779 31.700 0.014 0.000 0.789 74 S N -0.932 114.781 115.700 0.022 0.000 2.368 74 S HA -0.142 4.327 4.470 -0.001 0.000 0.225 74 S C 1.844 176.481 174.600 0.061 0.000 1.030 74 S CA 1.258 59.474 58.200 0.026 0.000 0.999 74 S CB -1.049 62.147 63.200 -0.005 0.000 0.844 74 S HN 0.191 nan 8.310 nan 0.000 0.459 75 N N 1.235 119.979 118.700 0.073 0.000 2.188 75 N HA 0.012 4.751 4.740 -0.001 0.000 0.184 75 N C 1.565 177.118 175.510 0.072 0.000 1.018 75 N CA 0.840 53.950 53.050 0.100 0.000 0.858 75 N CB -0.181 38.368 38.487 0.105 0.000 0.989 75 N HN 0.413 nan 8.380 nan 0.000 0.426 76 K N 0.303 120.738 120.400 0.058 0.000 2.044 76 K HA -0.058 4.262 4.320 -0.001 0.000 0.210 76 K C 2.080 178.699 176.600 0.030 0.000 1.049 76 K CA 1.366 57.681 56.287 0.048 0.000 0.927 76 K CB -0.150 32.374 32.500 0.039 0.000 0.713 76 K HN 0.064 nan 8.250 nan 0.000 0.443 77 S N 0.575 116.291 115.700 0.027 0.000 2.370 77 S HA -0.182 4.287 4.470 -0.001 0.000 0.226 77 S C 2.091 176.681 174.600 -0.016 0.000 1.033 77 S CA 1.543 59.747 58.200 0.007 0.000 1.011 77 S CB -0.289 62.922 63.200 0.019 0.000 0.852 77 S HN 0.338 nan 8.310 nan 0.000 0.457 78 S N 1.137 116.861 115.700 0.041 0.000 2.348 78 S HA -0.119 4.350 4.470 -0.001 0.000 0.221 78 S C 2.127 176.699 174.600 -0.046 0.000 1.033 78 S CA 1.634 59.870 58.200 0.060 0.000 1.010 78 S CB -0.525 62.797 63.200 0.203 0.000 0.891 78 S HN 0.470 nan 8.310 nan 0.000 0.442 79 V N -0.101 119.815 119.914 0.003 0.000 2.759 79 V HA 0.014 4.133 4.120 -0.001 0.000 0.256 79 V C 2.142 178.251 176.094 0.024 0.000 1.080 79 V CA 2.003 64.333 62.300 0.049 0.000 1.101 79 V CB -1.241 30.662 31.823 0.134 0.000 0.698 79 V HN 0.409 nan 8.190 nan 0.000 0.477 80 S N 0.426 116.111 115.700 -0.025 0.000 2.399 80 S HA -0.088 4.381 4.470 -0.001 0.000 0.231 80 S C 1.750 176.286 174.600 -0.107 0.000 1.022 80 S CA 1.655 59.828 58.200 -0.044 0.000 0.983 80 S CB -0.340 62.834 63.200 -0.042 0.000 0.803 80 S HN 0.721 nan 8.310 nan 0.000 0.480 81 K N 0.277 120.532 120.400 -0.243 0.000 2.458 81 K HA 0.199 4.518 4.320 -0.001 0.000 0.194 81 K C 1.179 177.592 176.600 -0.311 0.000 1.024 81 K CA 0.472 56.515 56.287 -0.405 0.000 1.108 81 K CB 0.222 32.193 32.500 -0.881 0.000 0.846 81 K HN 0.409 nan 8.250 nan 0.000 0.518 82 G N 1.264 110.004 108.800 -0.100 0.000 2.162 82 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.260 82 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.260 82 G C -0.170 174.868 174.900 0.230 0.000 0.976 82 G CA -0.025 45.130 45.100 0.092 0.000 0.655 82 G HN 0.166 nan 8.290 nan 0.000 0.533 83 Y N 1.548 121.864 120.300 0.027 0.000 2.326 83 Y HA 0.563 5.112 4.550 -0.001 0.000 0.333 83 Y C 1.308 177.023 175.900 -0.308 0.000 1.240 83 Y CA -1.154 56.897 58.100 -0.081 0.000 1.365 83 Y CB 0.673 39.075 38.460 -0.096 0.000 1.289 83 Y HN 0.135 nan 8.280 nan 0.000 0.548 84 S N 4.977 120.474 115.700 -0.339 0.000 2.549 84 S HA 0.221 4.690 4.470 -0.001 0.000 0.279 84 S C -2.360 171.819 174.600 -0.703 0.000 1.321 84 S CA -1.063 56.537 58.200 -1.000 0.000 1.054 84 S CB 0.303 63.158 63.200 -0.574 0.000 0.899 84 S HN 0.353 nan 8.310 nan 0.000 0.497 85 P HA 0.270 nan 4.420 nan 0.000 0.276 85 P C -0.725 176.463 177.300 -0.187 0.000 1.244 85 P CA -0.578 62.348 63.100 -0.289 0.000 0.801 85 P CB 0.308 31.887 31.700 -0.201 0.000 1.006 86 F N 0.513 120.417 119.950 -0.075 0.000 2.484 86 F HA 0.150 4.676 4.527 -0.001 0.000 0.360 86 F C 1.903 177.607 175.800 -0.159 0.000 1.101 86 F CA 0.474 58.398 58.000 -0.126 0.000 1.251 86 F CB 0.168 39.118 39.000 -0.084 0.000 1.132 86 F HN 0.260 nan 8.300 nan 0.000 0.570 87 T N 1.368 115.760 114.554 -0.270 0.000 2.816 87 T HA 0.437 4.786 4.350 -0.001 0.000 0.282 87 T C -2.538 172.110 174.700 -0.087 0.000 0.993 87 T CA -2.040 59.809 62.100 -0.418 0.000 0.994 87 T CB 0.878 69.317 68.868 -0.713 0.000 1.025 87 T HN 0.193 nan 8.240 nan 0.000 0.529 88 P HA 0.149 nan 4.420 nan 0.000 0.267 88 P C 0.742 178.020 177.300 -0.036 0.000 1.200 88 P CA -0.415 62.675 63.100 -0.017 0.000 0.772 88 P CB 0.501 32.201 31.700 0.000 0.000 0.855 89 K N 3.364 123.750 120.400 -0.022 0.000 2.089 89 K HA -0.274 4.045 4.320 -0.001 0.000 0.210 89 K C 1.289 177.873 176.600 -0.027 0.000 1.048 89 K CA 2.259 58.532 56.287 -0.023 0.000 0.926 89 K CB -0.372 32.115 32.500 -0.021 0.000 0.714 89 K HN 0.491 nan 8.250 nan 0.000 0.448 90 N N -0.014 118.671 118.700 -0.024 0.000 2.573 90 N HA -0.137 4.602 4.740 -0.001 0.000 0.187 90 N C 0.785 176.278 175.510 -0.030 0.000 1.107 90 N CA 0.904 53.941 53.050 -0.022 0.000 0.918 90 N CB 0.130 38.609 38.487 -0.014 0.000 0.966 90 N HN 0.290 nan 8.380 nan 0.000 0.448 91 Q N -0.292 119.479 119.800 -0.048 0.000 2.247 91 Q HA 0.195 4.534 4.340 -0.001 0.000 0.211 91 Q C -0.246 175.704 176.000 -0.083 0.000 0.861 91 Q CA 0.077 55.840 55.803 -0.066 0.000 0.949 91 Q CB 0.605 29.288 28.738 -0.093 0.000 1.115 91 Q HN 0.637 nan 8.270 nan 0.000 0.507 92 Q N 0.321 120.081 119.800 -0.067 0.000 2.260 92 Q HA 0.440 4.779 4.340 -0.001 0.000 0.242 92 Q C -0.608 175.370 176.000 -0.038 0.000 0.932 92 Q CA -0.299 55.469 55.803 -0.058 0.000 0.891 92 Q CB 1.942 30.660 28.738 -0.034 0.000 1.222 92 Q HN -0.151 nan 8.270 nan 0.000 0.453 93 V N 1.914 121.808 119.914 -0.034 0.000 2.445 93 V HA 0.427 4.546 4.120 -0.001 0.000 0.283 93 V C 0.608 176.690 176.094 -0.021 0.000 1.014 93 V CA 0.137 62.422 62.300 -0.024 0.000 0.852 93 V CB 0.450 32.259 31.823 -0.023 0.000 1.021 93 V HN 1.098 nan 8.190 nan 0.000 0.435 94 G N 4.719 113.509 108.800 -0.016 0.000 2.622 94 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.307 94 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.307 94 G C 1.075 175.970 174.900 -0.009 0.000 1.226 94 G CA 0.591 45.684 45.100 -0.012 0.000 0.997 94 G HN 1.516 nan 8.290 nan 0.000 0.551 95 G N 0.157 108.950 108.800 -0.011 0.000 2.848 95 G HA2 0.291 4.250 3.960 -0.001 0.000 0.208 95 G HA3 0.291 4.250 3.960 -0.001 0.000 0.208 95 G C 0.868 175.754 174.900 -0.023 0.000 1.152 95 G CA 0.835 45.928 45.100 -0.010 0.000 0.789 95 G HN 0.654 nan 8.290 nan 0.000 0.531 96 R N 0.550 121.032 120.500 -0.030 0.000 2.230 96 R HA 0.371 4.710 4.340 -0.001 0.000 0.337 96 R C 0.324 176.584 176.300 -0.067 0.000 1.063 96 R CA -0.094 55.977 56.100 -0.049 0.000 0.935 96 R CB 0.710 30.990 30.300 -0.033 0.000 1.121 96 R HN 0.136 nan 8.270 nan 0.000 0.486 97 K N 0.903 121.241 120.400 -0.104 0.000 2.438 97 K HA 0.105 4.425 4.320 -0.001 0.000 0.206 97 K C 0.226 176.681 176.600 -0.242 0.000 1.081 97 K CA -0.021 56.219 56.287 -0.078 0.000 1.053 97 K CB 1.236 33.814 32.500 0.129 0.000 0.908 97 K HN 0.325 nan 8.250 nan 0.000 0.556 98 V N -1.979 117.716 119.914 -0.364 0.000 2.960 98 V HA 0.473 4.592 4.120 -0.001 0.000 0.315 98 V C -0.413 175.467 176.094 -0.356 0.000 1.087 98 V CA -1.335 60.675 62.300 -0.483 0.000 0.982 98 V CB 0.690 32.166 31.823 -0.579 0.000 1.039 98 V HN 0.017 nan 8.190 nan 0.000 0.437 99 Y N 0.923 121.077 120.300 -0.243 0.000 2.702 99 Y HA 0.291 4.841 4.550 -0.000 0.000 0.336 99 Y C 0.914 176.822 175.900 0.013 0.000 1.235 99 Y CA 0.693 58.728 58.100 -0.107 0.000 1.492 99 Y CB 0.223 38.620 38.460 -0.104 0.000 1.308 99 Y HN 0.683 nan 8.280 nan 0.000 0.589 100 E N 3.089 123.404 120.200 0.192 0.000 2.199 100 E HA 0.409 4.758 4.350 -0.001 0.000 0.269 100 E C -1.174 175.503 176.600 0.128 0.000 0.899 100 E CA -0.828 55.673 56.400 0.169 0.000 0.772 100 E CB 1.682 31.477 29.700 0.159 0.000 1.155 100 E HN 0.448 nan 8.360 nan 0.000 0.408 101 L N 3.042 124.393 121.223 0.212 0.000 2.331 101 L HA 0.300 4.639 4.340 -0.001 0.000 0.278 101 L C -0.160 176.738 176.870 0.046 0.000 1.106 101 L CA -0.290 54.658 54.840 0.180 0.000 0.824 101 L CB 0.194 42.470 42.059 0.361 0.000 1.142 101 L HN 0.517 nan 8.230 nan 0.000 0.443 102 H N 1.666 120.614 119.070 -0.203 0.000 2.538 102 H HA 0.394 4.949 4.556 -0.002 0.000 0.353 102 H C -1.141 174.046 175.328 -0.236 0.000 1.109 102 H CA -0.723 55.205 56.048 -0.200 0.000 1.192 102 H CB 1.038 30.621 29.762 -0.299 0.000 1.555 102 H HN 0.479 nan 8.280 nan 0.000 0.518 103 H N 3.394 122.165 119.070 -0.498 0.000 2.652 103 H HA 0.094 4.649 4.556 -0.002 0.000 0.298 103 H C 0.442 175.317 175.328 -0.754 0.000 1.076 103 H CA -0.130 55.619 56.048 -0.499 0.000 1.360 103 H CB 1.135 30.689 29.762 -0.347 0.000 1.421 103 H HN 0.815 nan 8.280 nan 0.000 0.464 104 D N 2.632 122.782 120.400 -0.416 0.000 2.097 104 D HA -0.158 4.482 4.640 -0.001 0.000 0.195 104 D C 0.464 176.692 176.300 -0.119 0.000 0.989 104 D CA 1.147 55.002 54.000 -0.242 0.000 0.827 104 D CB 0.312 41.069 40.800 -0.072 0.000 0.966 104 D HN 0.368 nan 8.370 nan 0.000 0.456 105 K N 0.295 120.646 120.400 -0.082 0.000 2.262 105 K HA 0.273 4.592 4.320 -0.001 0.000 0.282 105 K C -2.603 173.961 176.600 -0.060 0.000 1.066 105 K CA -2.058 54.199 56.287 -0.050 0.000 0.901 105 K CB 1.380 33.857 32.500 -0.039 0.000 1.089 105 K HN -0.073 nan 8.250 nan 0.000 0.476 106 P HA -0.028 nan 4.420 nan 0.000 0.266 106 P C 0.574 177.812 177.300 -0.104 0.000 1.195 106 P CA 0.112 63.194 63.100 -0.030 0.000 0.768 106 P CB 0.552 32.275 31.700 0.037 0.000 0.838 107 I N 1.454 121.904 120.570 -0.200 0.000 2.208 107 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 107 I C 2.145 178.172 176.117 -0.151 0.000 1.097 107 I CA 2.130 63.270 61.300 -0.267 0.000 1.363 107 I CB -0.679 37.073 38.000 -0.413 0.000 1.051 107 I HN 0.407 nan 8.210 nan 0.000 0.413 108 S N 0.102 115.740 115.700 -0.104 0.000 2.469 108 S HA -0.203 4.266 4.470 -0.001 0.000 0.238 108 S C 1.598 176.170 174.600 -0.047 0.000 0.998 108 S CA 0.922 59.084 58.200 -0.064 0.000 0.957 108 S CB -0.328 62.848 63.200 -0.040 0.000 0.764 108 S HN 0.571 nan 8.310 nan 0.000 0.514 109 Q N 0.141 119.913 119.800 -0.047 0.000 2.172 109 Q HA 0.417 4.756 4.340 -0.001 0.000 0.217 109 Q C 0.910 176.884 176.000 -0.043 0.000 0.832 109 Q CA 0.161 55.943 55.803 -0.034 0.000 1.010 109 Q CB 0.775 29.500 28.738 -0.020 0.000 1.133 109 Q HN 0.699 nan 8.270 nan 0.000 0.489 110 G N 0.195 108.957 108.800 -0.062 0.000 2.141 110 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.231 110 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.231 110 G C 0.405 175.260 174.900 -0.076 0.000 0.984 110 G CA -0.394 44.668 45.100 -0.063 0.000 0.660 110 G HN 0.510 nan 8.290 nan 0.000 0.525 111 G N -0.185 108.557 108.800 -0.098 0.000 2.559 111 G HA2 0.427 4.386 3.960 -0.001 0.000 0.235 111 G HA3 0.427 4.386 3.960 -0.001 0.000 0.235 111 G C 0.155 174.964 174.900 -0.150 0.000 1.266 111 G CA -0.181 44.854 45.100 -0.109 0.000 0.847 111 G HN 0.301 nan 8.290 nan 0.000 0.583 112 E N 1.030 121.167 120.200 -0.106 0.000 2.316 112 E HA 0.073 4.422 4.350 -0.001 0.000 0.275 112 E C 1.408 177.895 176.600 -0.189 0.000 1.029 112 E CA -0.403 55.935 56.400 -0.103 0.000 0.871 112 E CB 1.699 31.381 29.700 -0.030 0.000 1.022 112 E HN 0.152 nan 8.360 nan 0.000 0.418 113 V N 2.990 122.731 119.914 -0.289 0.000 2.358 113 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 113 V C 0.991 176.847 176.094 -0.396 0.000 1.047 113 V CA 1.621 63.589 62.300 -0.553 0.000 1.035 113 V CB -0.457 30.945 31.823 -0.702 0.000 0.658 113 V HN 0.648 nan 8.190 nan 0.000 0.452 114 Y N -1.476 118.782 120.300 -0.070 0.000 2.584 114 Y HA 0.362 4.911 4.550 -0.002 0.000 0.254 114 Y C 0.630 176.419 175.900 -0.184 0.000 1.177 114 Y CA -0.775 57.196 58.100 -0.214 0.000 1.216 114 Y CB 0.404 38.787 38.460 -0.128 0.000 1.172 114 Y HN 0.115 nan 8.280 nan 0.000 0.529 115 D N 1.035 121.448 120.400 0.022 0.000 2.336 115 D HA 0.099 4.739 4.640 -0.001 0.000 0.249 115 D C 0.920 177.221 176.300 0.001 0.000 1.213 115 D CA 0.196 54.209 54.000 0.022 0.000 0.870 115 D CB 0.913 41.726 40.800 0.023 0.000 1.076 115 D HN 0.306 nan 8.370 nan 0.000 0.483 116 M N 1.935 121.548 119.600 0.022 0.000 2.460 116 M HA -0.100 4.379 4.480 -0.001 0.000 0.263 116 M C 0.836 177.160 176.300 0.041 0.000 1.071 116 M CA 0.738 56.071 55.300 0.055 0.000 1.096 116 M CB 0.216 32.888 32.600 0.119 0.000 1.408 116 M HN 0.259 nan 8.290 nan 0.000 0.463 117 D N 0.022 120.439 120.400 0.028 0.000 2.348 117 D HA -0.079 4.560 4.640 -0.001 0.000 0.216 117 D C 1.096 177.402 176.300 0.009 0.000 0.970 117 D CA 0.917 54.929 54.000 0.021 0.000 0.889 117 D CB -0.292 40.519 40.800 0.018 0.000 0.912 117 D HN 0.322 nan 8.370 nan 0.000 0.524 118 N N -0.035 118.666 118.700 0.001 0.000 2.230 118 N HA 0.114 4.854 4.740 -0.001 0.000 0.202 118 N C -0.434 175.037 175.510 -0.065 0.000 1.119 118 N CA 0.029 53.070 53.050 -0.016 0.000 0.851 118 N CB 0.459 38.950 38.487 0.007 0.000 0.990 118 N HN 0.030 nan 8.380 nan 0.000 0.497 119 I N 0.697 121.232 120.570 -0.058 0.000 2.530 119 I HA 0.455 4.624 4.170 -0.001 0.000 0.297 119 I C -0.161 175.944 176.117 -0.020 0.000 1.011 119 I CA -0.957 60.273 61.300 -0.117 0.000 1.107 119 I CB 1.644 39.618 38.000 -0.044 0.000 1.285 119 I HN -0.161 nan 8.210 nan 0.000 0.436 120 R N 4.002 124.494 120.500 -0.014 0.000 2.837 120 R HA 0.650 4.989 4.340 -0.001 0.000 0.271 120 R C -1.351 174.991 176.300 0.071 0.000 0.993 120 R CA -0.979 55.162 56.100 0.068 0.000 0.931 120 R CB 2.318 32.690 30.300 0.120 0.000 1.206 120 R HN 0.278 nan 8.270 nan 0.000 0.474 121 V N 1.659 121.616 119.914 0.071 0.000 2.394 121 V HA 0.454 4.573 4.120 -0.001 0.000 0.282 121 V C 0.437 176.547 176.094 0.026 0.000 1.031 121 V CA -0.438 61.891 62.300 0.047 0.000 0.881 121 V CB 1.396 33.183 31.823 -0.060 0.000 0.982 121 V HN 0.970 nan 8.190 nan 0.000 0.451 122 T N 0.255 114.839 114.554 0.050 0.000 2.916 122 T HA 0.640 4.989 4.350 -0.001 0.000 0.292 122 T C -0.064 174.700 174.700 0.106 0.000 1.055 122 T CA -0.545 61.571 62.100 0.026 0.000 1.009 122 T CB 1.799 70.596 68.868 -0.119 0.000 1.118 122 T HN 0.747 nan 8.240 nan 0.000 0.497 123 T N -0.478 114.110 114.554 0.056 0.000 2.882 123 T HA 0.386 4.735 4.350 -0.001 0.000 0.287 123 T C -1.812 172.879 174.700 -0.014 0.000 1.014 123 T CA -1.535 60.528 62.100 -0.062 0.000 1.049 123 T CB 0.430 69.244 68.868 -0.090 0.000 1.001 123 T HN 0.299 nan 8.240 nan 0.000 0.525 124 P HA -0.151 nan 4.420 nan 0.000 0.216 124 P C 1.607 178.920 177.300 0.022 0.000 1.157 124 P CA 1.267 64.375 63.100 0.013 0.000 0.880 124 P CB 0.060 31.736 31.700 -0.040 0.000 0.791 125 K N -0.451 119.942 120.400 -0.012 0.000 2.032 125 K HA -0.233 4.086 4.320 -0.001 0.000 0.209 125 K C 2.327 178.932 176.600 0.008 0.000 1.048 125 K CA 1.578 57.861 56.287 -0.007 0.000 0.927 125 K CB -0.231 32.257 32.500 -0.019 0.000 0.712 125 K HN -0.199 nan 8.250 nan 0.000 0.441 126 R N 0.157 120.664 120.500 0.012 0.000 2.075 126 R HA -0.115 4.224 4.340 -0.001 0.000 0.232 126 R C 2.217 178.538 176.300 0.035 0.000 1.126 126 R CA 1.976 58.082 56.100 0.010 0.000 0.963 126 R CB -0.693 29.605 30.300 -0.002 0.000 0.858 126 R HN 0.471 nan 8.270 nan 0.000 0.435 127 H N -0.688 118.345 119.070 -0.062 0.000 2.353 127 H HA -0.076 4.479 4.556 -0.001 0.000 0.300 127 H C 1.917 177.260 175.328 0.025 0.000 1.090 127 H CA 1.724 57.738 56.048 -0.058 0.000 1.327 127 H CB 0.065 29.837 29.762 0.017 0.000 1.383 127 H HN 0.193 nan 8.280 nan 0.000 0.508 128 I N 0.757 121.354 120.570 0.046 0.000 2.226 128 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 128 I C 1.977 178.099 176.117 0.007 0.000 1.100 128 I CA 1.299 62.592 61.300 -0.012 0.000 1.374 128 I CB -0.195 37.794 38.000 -0.018 0.000 1.057 128 I HN 0.285 nan 8.210 nan 0.000 0.413 129 D N 0.873 121.274 120.400 0.002 0.000 2.117 129 D HA -0.121 4.518 4.640 -0.001 0.000 0.197 129 D C 2.246 178.530 176.300 -0.026 0.000 0.987 129 D CA 1.255 55.250 54.000 -0.009 0.000 0.829 129 D CB -0.197 40.596 40.800 -0.011 0.000 0.961 129 D HN 0.313 nan 8.370 nan 0.000 0.460 130 I N 0.587 121.120 120.570 -0.062 0.000 2.163 130 I HA -0.270 3.900 4.170 -0.001 0.000 0.243 130 I C 2.131 178.161 176.117 -0.146 0.000 1.085 130 I CA 1.163 62.378 61.300 -0.141 0.000 1.347 130 I CB -0.262 37.555 38.000 -0.306 0.000 1.044 130 I HN 0.151 nan 8.210 nan 0.000 0.408 131 H N 1.015 120.054 119.070 -0.052 0.000 2.559 131 H HA 0.079 4.635 4.556 -0.001 0.000 0.273 131 H C 1.171 176.480 175.328 -0.030 0.000 1.000 131 H CA 0.723 56.749 56.048 -0.037 0.000 1.195 131 H CB 0.111 29.816 29.762 -0.096 0.000 1.368 131 H HN 0.345 nan 8.280 nan 0.000 0.592 132 R N 0.405 120.934 120.500 0.049 0.000 2.552 132 R HA 0.244 4.583 4.340 -0.001 0.000 0.314 132 R C 0.543 176.848 176.300 0.008 0.000 1.041 132 R CA 0.346 56.461 56.100 0.025 0.000 1.076 132 R CB 1.003 31.311 30.300 0.013 0.000 1.290 132 R HN 0.246 nan 8.270 nan 0.000 0.563 133 G N 0.000 108.799 108.800 -0.002 0.000 5.446 133 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 133 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 133 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 133 G HN 0.000 nan 8.290 nan 0.000 0.925