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 1xq5_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLSSKDKDTV KALWGKIADK AEEIGSDALS RMLAVYPQTK TYFSHWKDLS DATA SEQUENCE PGSAPVNKHG KTIMGGIVDA VASIDDLNAG LLALSELHAF TLRVDPANFK DATA SEQUENCE ILSHCILVLL AVKFPKDFTP EVHISYDKFF SALARALAEK YR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 2 L N 3.106 124.333 121.223 0.006 0.000 2.349 2 L HA 0.507 4.846 4.340 -0.000 0.000 0.275 2 L C 1.053 177.919 176.870 -0.007 0.000 1.115 2 L CA 0.263 55.108 54.840 0.007 0.000 0.820 2 L CB 1.078 43.150 42.059 0.022 0.000 1.135 2 L HN 0.843 nan 8.230 nan 0.000 0.445 3 S N 0.997 116.690 115.700 -0.012 0.000 2.624 3 S HA 0.216 4.686 4.470 -0.000 0.000 0.263 3 S C 1.130 175.715 174.600 -0.025 0.000 1.287 3 S CA -0.356 57.834 58.200 -0.018 0.000 0.990 3 S CB 1.055 64.243 63.200 -0.019 0.000 0.950 3 S HN 0.547 nan 8.310 nan 0.000 0.561 4 S N 0.998 116.682 115.700 -0.026 0.000 2.423 4 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 4 S C 1.863 176.441 174.600 -0.036 0.000 1.014 4 S CA 1.313 59.494 58.200 -0.031 0.000 0.965 4 S CB -0.501 62.683 63.200 -0.027 0.000 0.785 4 S HN 0.892 nan 8.310 nan 0.000 0.495 5 K N 1.615 121.995 120.400 -0.034 0.000 2.097 5 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 5 K C 1.084 177.655 176.600 -0.049 0.000 1.050 5 K CA 1.674 57.938 56.287 -0.039 0.000 0.938 5 K CB -0.267 32.212 32.500 -0.036 0.000 0.718 5 K HN 0.060 nan 8.250 nan 0.000 0.442 6 D N 1.588 121.961 120.400 -0.045 0.000 2.097 6 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 6 D C 1.746 178.004 176.300 -0.070 0.000 0.989 6 D CA 1.364 55.335 54.000 -0.048 0.000 0.827 6 D CB -0.048 40.738 40.800 -0.023 0.000 0.966 6 D HN 0.348 nan 8.370 nan 0.000 0.456 7 K N 0.304 120.660 120.400 -0.074 0.000 2.057 7 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 7 K C 1.775 178.305 176.600 -0.117 0.000 1.049 7 K CA 1.440 57.659 56.287 -0.113 0.000 0.931 7 K CB -0.091 32.358 32.500 -0.084 0.000 0.714 7 K HN 0.152 nan 8.250 nan 0.000 0.440 8 D N 0.242 120.596 120.400 -0.077 0.000 2.144 8 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 8 D C 1.553 177.821 176.300 -0.052 0.000 0.978 8 D CA 1.870 55.833 54.000 -0.062 0.000 0.833 8 D CB -0.117 40.657 40.800 -0.045 0.000 0.961 8 D HN 0.115 nan 8.370 nan 0.000 0.470 9 T N -0.673 113.855 114.554 -0.044 0.000 2.746 9 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 9 T C 2.171 176.907 174.700 0.061 0.000 1.039 9 T CA 1.261 63.362 62.100 0.003 0.000 1.142 9 T CB -0.700 68.147 68.868 -0.035 0.000 0.866 9 T HN 0.047 nan 8.240 nan 0.000 0.444 10 V N 1.716 121.600 119.914 -0.051 0.000 2.358 10 V HA -0.112 4.008 4.120 -0.000 0.000 0.246 10 V C 2.056 178.025 176.094 -0.208 0.000 1.047 10 V CA 0.691 62.862 62.300 -0.216 0.000 1.035 10 V CB -0.107 31.356 31.823 -0.599 0.000 0.658 10 V HN -0.069 nan 8.190 nan 0.000 0.452 11 K N -0.048 120.245 120.400 -0.177 0.000 2.097 11 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 11 K C 2.439 179.033 176.600 -0.010 0.000 1.050 11 K CA 0.267 56.498 56.287 -0.094 0.000 0.938 11 K CB -0.191 32.252 32.500 -0.094 0.000 0.718 11 K HN 0.284 nan 8.250 nan 0.000 0.442 12 A N 1.400 124.207 122.820 -0.021 0.000 1.883 12 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 12 A C 2.042 179.607 177.584 -0.033 0.000 1.186 12 A CA 1.154 53.183 52.037 -0.013 0.000 0.624 12 A CB -0.391 18.608 19.000 -0.002 0.000 0.822 12 A HN 0.029 nan 8.150 nan 0.000 0.444 13 L N -0.982 120.218 121.223 -0.039 0.000 2.046 13 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 13 L C 2.617 179.388 176.870 -0.165 0.000 1.077 13 L CA 0.657 55.401 54.840 -0.160 0.000 0.747 13 L CB -0.231 41.644 42.059 -0.307 0.000 0.896 13 L HN -0.162 nan 8.230 nan 0.000 0.432 14 W N 0.331 121.468 121.300 -0.272 0.000 2.363 14 W HA -0.103 4.557 4.660 -0.000 0.000 0.296 14 W C 0.622 177.036 176.519 -0.175 0.000 1.212 14 W CA 0.616 57.825 57.345 -0.227 0.000 1.260 14 W CB 0.123 29.455 29.460 -0.214 0.000 1.131 14 W HN 0.322 nan 8.180 nan 0.000 0.530 15 G N -0.763 108.023 108.800 -0.023 0.000 2.402 15 G HA2 -0.314 nan 3.960 nan 0.000 0.216 15 G HA3 -0.314 nan 3.960 nan 0.000 0.216 15 G C 1.403 176.221 174.900 -0.136 0.000 1.162 15 G CA 1.239 46.300 45.100 -0.066 0.000 0.777 15 G HN -0.318 7.761 8.290 -0.111 0.144 0.539 16 K N 0.073 120.364 120.400 -0.183 0.000 2.147 16 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 16 K C 2.249 178.655 176.600 -0.323 0.000 1.049 16 K CA 1.302 57.461 56.287 -0.213 0.000 0.936 16 K CB -0.408 31.943 32.500 -0.247 0.000 0.722 16 K HN 0.471 nan 8.250 nan 0.000 0.446 17 I N -2.984 117.278 120.570 -0.514 0.000 3.812 17 I HA 0.217 4.387 4.170 -0.000 0.000 0.320 17 I C 1.776 177.713 176.117 -0.301 0.000 1.276 17 I CA -0.053 60.919 61.300 -0.548 0.000 1.164 17 I CB 0.094 37.608 38.000 -0.809 0.000 1.009 17 I HN -0.141 nan 8.210 nan 0.000 0.431 18 A N 2.318 124.990 122.820 -0.248 0.000 1.881 18 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 18 A C 1.832 179.354 177.584 -0.104 0.000 1.215 18 A CA 2.717 54.647 52.037 -0.179 0.000 0.648 18 A CB -0.926 18.009 19.000 -0.109 0.000 0.832 18 A HN 0.536 nan 8.150 nan 0.000 0.455 19 D N -0.976 119.400 120.400 -0.040 0.000 2.269 19 D HA -0.009 4.631 4.640 -0.000 0.000 0.208 19 D C 1.646 177.941 176.300 -0.008 0.000 0.963 19 D CA 1.036 55.026 54.000 -0.016 0.000 0.864 19 D CB -0.080 40.724 40.800 0.005 0.000 0.936 19 D HN 0.553 nan 8.370 nan 0.000 0.505 20 K N -0.055 120.352 120.400 0.013 0.000 2.358 20 K HA 0.296 4.616 4.320 -0.000 0.000 0.197 20 K C 1.724 178.314 176.600 -0.018 0.000 1.025 20 K CA 0.073 56.381 56.287 0.035 0.000 1.104 20 K CB 0.792 33.388 32.500 0.160 0.000 0.855 20 K HN -0.036 nan 8.250 nan 0.000 0.531 21 A N 2.045 124.807 122.820 -0.098 0.000 1.883 21 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 21 A C 1.832 179.370 177.584 -0.077 0.000 1.186 21 A CA 1.548 53.488 52.037 -0.162 0.000 0.624 21 A CB -0.302 18.524 19.000 -0.291 0.000 0.822 21 A HN 0.284 nan 8.150 nan 0.000 0.444 22 E N -0.345 119.826 120.200 -0.048 0.000 2.110 22 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 22 E C 1.930 178.519 176.600 -0.018 0.000 0.988 22 E CA 1.434 57.820 56.400 -0.023 0.000 0.804 22 E CB -0.157 29.533 29.700 -0.017 0.000 0.745 22 E HN 0.670 nan 8.360 nan 0.000 0.458 23 E N 0.644 120.833 120.200 -0.019 0.000 2.107 23 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 23 E C 1.913 178.510 176.600 -0.006 0.000 0.982 23 E CA 0.557 56.948 56.400 -0.015 0.000 0.809 23 E CB -0.087 29.604 29.700 -0.016 0.000 0.756 23 E HN 0.259 nan 8.360 nan 0.000 0.459 24 I N 0.575 121.145 120.570 0.001 0.000 2.208 24 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 24 I C 2.289 178.415 176.117 0.015 0.000 1.097 24 I CA 1.429 62.738 61.300 0.015 0.000 1.363 24 I CB -0.472 37.537 38.000 0.015 0.000 1.051 24 I HN 0.220 nan 8.210 nan 0.000 0.413 25 G N -0.162 108.645 108.800 0.012 0.000 2.402 25 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 25 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 25 G C 1.790 176.702 174.900 0.020 0.000 1.162 25 G CA 0.975 46.091 45.100 0.027 0.000 0.777 25 G HN 0.469 nan 8.290 nan 0.000 0.539 26 S N 0.750 116.452 115.700 0.003 0.000 2.356 26 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 26 S C 1.947 176.546 174.600 -0.002 0.000 1.032 26 S CA 1.927 60.123 58.200 -0.007 0.000 1.005 26 S CB -0.413 62.772 63.200 -0.027 0.000 0.867 26 S HN 0.274 nan 8.310 nan 0.000 0.449 27 D N 1.718 122.117 120.400 -0.003 0.000 2.117 27 D HA 0.065 4.705 4.640 -0.000 0.000 0.198 27 D C 2.349 178.654 176.300 0.008 0.000 0.982 27 D CA 1.348 55.346 54.000 -0.003 0.000 0.828 27 D CB -0.690 40.104 40.800 -0.010 0.000 0.967 27 D HN 0.562 nan 8.370 nan 0.000 0.464 28 A N 0.812 123.640 122.820 0.013 0.000 1.902 28 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 28 A C 2.193 179.802 177.584 0.041 0.000 1.181 28 A CA 1.028 53.075 52.037 0.018 0.000 0.623 28 A CB -0.731 18.277 19.000 0.014 0.000 0.818 28 A HN 0.238 nan 8.150 nan 0.000 0.443 29 L N 0.673 121.926 121.223 0.050 0.000 2.046 29 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 29 L C 2.851 179.755 176.870 0.058 0.000 1.077 29 L CA 2.609 57.487 54.840 0.063 0.000 0.747 29 L CB -0.638 41.474 42.059 0.089 0.000 0.896 29 L HN 0.542 nan 8.230 nan 0.000 0.432 30 S N -0.474 115.251 115.700 0.041 0.000 2.374 30 S HA -0.281 4.189 4.470 -0.000 0.000 0.227 30 S C 2.161 176.792 174.600 0.053 0.000 1.037 30 S CA 1.435 59.658 58.200 0.039 0.000 1.024 30 S CB -0.613 62.595 63.200 0.014 0.000 0.861 30 S HN 0.548 nan 8.310 nan 0.000 0.456 31 R N 0.163 120.695 120.500 0.054 0.000 2.081 31 R HA 0.042 4.382 4.340 -0.000 0.000 0.235 31 R C 2.646 179.034 176.300 0.146 0.000 1.131 31 R CA 1.626 57.771 56.100 0.074 0.000 0.960 31 R CB -0.489 29.847 30.300 0.061 0.000 0.856 31 R HN 0.542 nan 8.270 nan 0.000 0.436 32 M N 0.899 120.596 119.600 0.161 0.000 2.080 32 M HA -0.185 4.295 4.480 -0.000 0.000 0.260 32 M C 1.970 178.416 176.300 0.242 0.000 1.068 32 M CA 1.762 57.206 55.300 0.241 0.000 1.109 32 M CB -0.018 32.678 32.600 0.159 0.000 1.342 32 M HN 0.122 nan 8.290 nan 0.000 0.405 33 L N -0.264 121.053 121.223 0.158 0.000 2.093 33 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 33 L C 2.677 179.614 176.870 0.113 0.000 1.085 33 L CA 1.159 56.085 54.840 0.144 0.000 0.755 33 L CB -0.911 41.218 42.059 0.117 0.000 0.904 33 L HN 0.405 nan 8.230 nan 0.000 0.435 34 A N -0.582 122.286 122.820 0.080 0.000 1.903 34 A HA -0.033 4.287 4.320 -0.000 0.000 0.213 34 A C 2.232 179.806 177.584 -0.016 0.000 1.185 34 A CA 0.993 53.049 52.037 0.032 0.000 0.628 34 A CB -0.469 18.541 19.000 0.017 0.000 0.830 34 A HN 0.163 nan 8.150 nan 0.000 0.446 35 V N -2.004 117.888 119.914 -0.036 0.000 2.591 35 V HA -0.099 4.021 4.120 -0.000 0.000 0.249 35 V C 0.500 176.305 176.094 -0.482 0.000 1.053 35 V CA 1.026 63.159 62.300 -0.278 0.000 1.068 35 V CB -0.806 30.807 31.823 -0.349 0.000 0.689 35 V HN 0.598 nan 8.190 nan 0.000 0.462 36 Y N -0.844 119.488 120.300 0.053 0.000 2.584 36 Y HA 0.398 4.948 4.550 -0.000 0.000 0.358 36 Y C -2.039 173.899 175.900 0.063 0.000 1.028 36 Y CA -2.318 55.815 58.100 0.054 0.000 1.148 36 Y CB 0.653 39.151 38.460 0.062 0.000 1.126 36 Y HN 0.177 nan 8.280 nan 0.000 0.658 37 P HA -0.189 nan 4.420 nan 0.000 0.226 37 P C 1.504 178.869 177.300 0.107 0.000 1.146 37 P CA 1.301 64.462 63.100 0.101 0.000 0.773 37 P CB 0.360 32.090 31.700 0.049 0.000 0.772 38 Q N -0.564 119.312 119.800 0.125 0.000 2.173 38 Q HA -0.193 4.147 4.340 -0.000 0.000 0.208 38 Q C 1.777 177.863 176.000 0.144 0.000 0.989 38 Q CA 2.351 58.220 55.803 0.110 0.000 0.872 38 Q CB -0.578 28.238 28.738 0.130 0.000 0.909 38 Q HN 0.376 nan 8.270 nan 0.000 0.420 39 T N -2.914 111.770 114.554 0.217 0.000 3.088 39 T HA 0.047 4.397 4.350 -0.000 0.000 0.259 39 T C 1.327 176.234 174.700 0.346 0.000 1.122 39 T CA 0.326 62.626 62.100 0.334 0.000 1.095 39 T CB 0.077 69.132 68.868 0.312 0.000 0.930 39 T HN 0.156 nan 8.240 nan 0.000 0.508 40 K N 0.885 121.406 120.400 0.201 0.000 2.147 40 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 40 K C 2.563 179.170 176.600 0.012 0.000 1.049 40 K CA 1.520 57.897 56.287 0.150 0.000 0.936 40 K CB -0.527 32.026 32.500 0.088 0.000 0.722 40 K HN 0.355 nan 8.250 nan 0.000 0.446 41 T N -0.074 114.411 114.554 -0.114 0.000 2.849 41 T HA -0.177 4.173 4.350 -0.000 0.000 0.270 41 T C 1.385 175.799 174.700 -0.476 0.000 1.066 41 T CA 1.290 63.208 62.100 -0.303 0.000 1.130 41 T CB -0.216 68.410 68.868 -0.404 0.000 0.864 41 T HN 0.250 nan 8.240 nan 0.000 0.481 42 Y N -0.554 119.520 120.300 -0.377 0.000 2.516 42 Y HA 0.232 4.782 4.550 -0.000 0.000 0.291 42 Y C 0.895 176.126 175.900 -1.115 0.000 1.131 42 Y CA 0.225 57.890 58.100 -0.724 0.000 1.281 42 Y CB -0.024 37.864 38.460 -0.953 0.000 1.013 42 Y HN 0.283 nan 8.280 nan 0.000 0.554 43 F N -1.679 117.983 119.950 -0.481 0.000 2.850 43 F HA 0.206 4.734 4.527 0.000 0.000 0.329 43 F C 1.641 176.902 175.800 -0.898 0.000 1.182 43 F CA -0.555 56.736 58.000 -1.183 0.000 1.270 43 F CB -0.379 37.745 39.000 -1.460 0.000 0.979 43 F HN -0.109 nan 8.300 nan 0.000 0.506 44 S N -0.678 114.769 115.700 -0.422 0.000 2.387 44 S HA -0.312 4.158 4.470 -0.000 0.000 0.230 44 S C 1.451 175.983 174.600 -0.114 0.000 1.035 44 S CA 1.857 59.950 58.200 -0.180 0.000 1.014 44 S CB -1.203 61.935 63.200 -0.103 0.000 0.836 44 S HN 0.718 nan 8.310 nan 0.000 0.466 45 H N -1.017 118.020 119.070 -0.055 0.000 2.689 45 H HA 0.316 4.872 4.556 -0.000 0.000 0.290 45 H C -0.013 175.466 175.328 0.251 0.000 1.089 45 H CA -0.347 55.729 56.048 0.047 0.000 1.194 45 H CB -0.606 29.162 29.762 0.011 0.000 1.289 45 H HN 0.366 nan 8.280 nan 0.000 0.616 46 W N 0.606 121.863 121.300 -0.071 0.000 3.139 46 W HA 0.416 5.076 4.660 0.000 0.000 0.399 46 W C 0.869 177.395 176.519 0.012 0.000 1.484 46 W CA -1.091 56.249 57.345 -0.008 0.000 1.287 46 W CB 0.934 30.372 29.460 -0.036 0.000 1.948 46 W HN -0.024 nan 8.180 nan 0.000 0.668 47 K N -0.418 120.134 120.400 0.253 0.000 2.550 47 K HA 0.119 4.439 4.320 -0.000 0.000 0.205 47 K C -0.774 175.880 176.600 0.090 0.000 1.429 47 K CA 0.253 56.616 56.287 0.127 0.000 0.997 47 K CB 1.149 33.695 32.500 0.078 0.000 1.328 47 K HN 0.302 nan 8.250 nan 0.000 0.546 48 D N 0.570 121.020 120.400 0.083 0.000 2.419 48 D HA 0.196 4.836 4.640 -0.000 0.000 0.219 48 D C -0.124 176.197 176.300 0.036 0.000 1.349 48 D CA -0.187 53.837 54.000 0.040 0.000 0.964 48 D CB 0.679 41.477 40.800 -0.002 0.000 1.463 48 D HN -0.076 nan 8.370 nan 0.000 0.573 49 L N 1.906 123.177 121.223 0.081 0.000 2.611 49 L HA 0.155 4.495 4.340 -0.000 0.000 0.229 49 L C 1.120 178.015 176.870 0.042 0.000 1.137 49 L CA -0.171 54.737 54.840 0.112 0.000 0.901 49 L CB -0.404 41.753 42.059 0.163 0.000 1.098 49 L HN 0.351 nan 8.230 nan 0.000 0.456 50 S N 0.503 116.207 115.700 0.007 0.000 2.579 50 S HA 0.263 4.733 4.470 -0.000 0.000 0.275 50 S C -2.225 172.356 174.600 -0.032 0.000 1.345 50 S CA -1.151 57.044 58.200 -0.009 0.000 1.031 50 S CB 0.388 63.580 63.200 -0.014 0.000 0.892 50 S HN -0.037 nan 8.310 nan 0.000 0.529 51 P HA 0.316 nan 4.420 nan 0.000 0.272 51 P C 1.231 178.501 177.300 -0.050 0.000 1.240 51 P CA 0.730 63.806 63.100 -0.040 0.000 0.791 51 P CB 0.053 31.738 31.700 -0.026 0.000 0.978 52 G N 0.032 108.797 108.800 -0.058 0.000 2.328 52 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.256 52 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.256 52 G C 0.468 175.324 174.900 -0.073 0.000 1.014 52 G CA 0.593 45.659 45.100 -0.057 0.000 0.620 52 G HN 0.954 nan 8.290 nan 0.000 0.530 53 S N 0.858 116.503 115.700 -0.090 0.000 2.558 53 S HA 0.591 5.061 4.470 -0.000 0.000 0.288 53 S C 1.777 176.281 174.600 -0.159 0.000 1.318 53 S CA 0.625 58.755 58.200 -0.116 0.000 1.056 53 S CB 1.557 64.679 63.200 -0.130 0.000 0.853 53 S HN 1.840 nan 8.310 nan 0.000 0.505 54 A N 4.295 127.028 122.820 -0.146 0.000 1.908 54 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 54 A C -0.345 177.100 177.584 -0.232 0.000 1.181 54 A CA 1.471 53.420 52.037 -0.146 0.000 0.627 54 A CB -2.027 16.914 19.000 -0.098 0.000 0.818 54 A HN 0.763 nan 8.150 nan 0.000 0.445 55 P HA -0.060 nan 4.420 nan 0.000 0.216 55 P C 1.575 178.384 177.300 -0.818 0.000 1.153 55 P CA 1.090 63.788 63.100 -0.670 0.000 0.844 55 P CB -0.105 30.898 31.700 -1.162 0.000 0.787 56 V N -0.055 119.388 119.914 -0.786 0.000 2.453 56 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 56 V C 2.099 178.066 176.094 -0.212 0.000 1.048 56 V CA 1.860 63.839 62.300 -0.535 0.000 1.049 56 V CB -1.347 30.283 31.823 -0.321 0.000 0.672 56 V HN 0.069 nan 8.190 nan 0.000 0.457 57 N N 0.460 119.051 118.700 -0.180 0.000 2.069 57 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 57 N C 1.808 177.284 175.510 -0.056 0.000 1.031 57 N CA 1.310 54.304 53.050 -0.094 0.000 0.852 57 N CB -0.329 38.107 38.487 -0.084 0.000 1.018 57 N HN 0.268 nan 8.380 nan 0.000 0.423 58 K N -0.417 119.945 120.400 -0.063 0.000 2.155 58 K HA -0.027 4.293 4.320 -0.000 0.000 0.203 58 K C 1.825 178.475 176.600 0.083 0.000 1.052 58 K CA 0.809 57.099 56.287 0.005 0.000 0.948 58 K CB -0.557 31.946 32.500 0.005 0.000 0.728 58 K HN 0.369 nan 8.250 nan 0.000 0.448 59 H N -0.571 118.500 119.070 0.001 0.000 2.428 59 H HA 0.064 4.620 4.556 -0.000 0.000 0.296 59 H C 1.790 177.193 175.328 0.125 0.000 1.062 59 H CA 1.648 57.780 56.048 0.140 0.000 1.350 59 H CB -0.250 29.708 29.762 0.326 0.000 1.403 59 H HN 0.196 nan 8.280 nan 0.000 0.533 60 G N 0.845 109.654 108.800 0.014 0.000 2.476 60 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 60 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 60 G C 1.649 176.534 174.900 -0.024 0.000 1.164 60 G CA 0.917 46.006 45.100 -0.019 0.000 0.768 60 G HN 0.378 nan 8.290 nan 0.000 0.560 61 K N -0.284 120.111 120.400 -0.009 0.000 2.034 61 K HA -0.154 4.166 4.320 -0.000 0.000 0.214 61 K C 2.787 179.394 176.600 0.011 0.000 1.051 61 K CA 1.970 58.263 56.287 0.009 0.000 0.931 61 K CB -0.579 31.933 32.500 0.019 0.000 0.715 61 K HN 0.293 nan 8.250 nan 0.000 0.446 62 T N 1.993 116.536 114.554 -0.018 0.000 2.684 62 T HA -0.128 4.221 4.350 -0.000 0.000 0.267 62 T C 1.910 176.591 174.700 -0.031 0.000 1.036 62 T CA 1.296 63.388 62.100 -0.014 0.000 1.148 62 T CB -0.177 68.694 68.868 0.005 0.000 0.863 62 T HN 0.079 nan 8.240 nan 0.000 0.436 63 I N 1.345 121.833 120.570 -0.136 0.000 2.118 63 I HA -0.156 4.014 4.170 -0.000 0.000 0.241 63 I C 2.415 178.595 176.117 0.104 0.000 1.070 63 I CA 1.546 62.839 61.300 -0.013 0.000 1.327 63 I CB -1.182 36.814 38.000 -0.007 0.000 1.034 63 I HN 0.263 nan 8.210 nan 0.000 0.405 64 M N 0.669 120.340 119.600 0.119 0.000 2.213 64 M HA -0.082 4.398 4.480 -0.000 0.000 0.263 64 M C 2.411 178.867 176.300 0.261 0.000 1.062 64 M CA 1.571 57.008 55.300 0.228 0.000 1.105 64 M CB -1.945 30.734 32.600 0.132 0.000 1.385 64 M HN 0.327 nan 8.290 nan 0.000 0.417 65 G N 0.091 108.984 108.800 0.155 0.000 2.421 65 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.216 65 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.216 65 G C 1.597 176.574 174.900 0.128 0.000 1.171 65 G CA 1.047 46.230 45.100 0.140 0.000 0.775 65 G HN 0.541 nan 8.290 nan 0.000 0.543 66 G N 0.793 109.659 108.800 0.110 0.000 2.432 66 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.219 66 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.219 66 G C 1.623 176.558 174.900 0.058 0.000 1.135 66 G CA 0.752 45.900 45.100 0.080 0.000 0.767 66 G HN 0.332 nan 8.290 nan 0.000 0.550 67 I N 0.836 121.477 120.570 0.118 0.000 2.439 67 I HA -0.058 4.112 4.170 -0.000 0.000 0.251 67 I C 2.869 178.921 176.117 -0.109 0.000 1.139 67 I CA 0.594 61.929 61.300 0.059 0.000 1.438 67 I CB -0.771 37.398 38.000 0.282 0.000 1.085 67 I HN 0.033 nan 8.210 nan 0.000 0.427 68 V N 1.036 121.018 119.914 0.113 0.000 2.427 68 V HA -0.270 3.849 4.120 -0.000 0.000 0.248 68 V C 2.351 178.419 176.094 -0.043 0.000 1.051 68 V CA 2.033 64.376 62.300 0.073 0.000 1.048 68 V CB -0.637 31.376 31.823 0.318 0.000 0.666 68 V HN 0.329 nan 8.190 nan 0.000 0.456 69 D N 0.527 120.929 120.400 0.003 0.000 2.123 69 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 69 D C 2.144 178.414 176.300 -0.051 0.000 0.992 69 D CA 1.710 55.703 54.000 -0.013 0.000 0.833 69 D CB -0.128 40.677 40.800 0.009 0.000 0.954 69 D HN 0.371 nan 8.370 nan 0.000 0.455 70 A N -0.101 122.677 122.820 -0.069 0.000 1.902 70 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 70 A C 2.601 180.162 177.584 -0.039 0.000 1.181 70 A CA 1.655 53.654 52.037 -0.063 0.000 0.623 70 A CB -0.812 18.124 19.000 -0.106 0.000 0.818 70 A HN 0.208 nan 8.150 nan 0.000 0.443 71 V N -0.138 119.659 119.914 -0.194 0.000 2.343 71 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 71 V C 3.036 179.012 176.094 -0.197 0.000 1.051 71 V CA 1.947 64.035 62.300 -0.354 0.000 1.036 71 V CB -1.199 30.188 31.823 -0.728 0.000 0.654 71 V HN 0.615 nan 8.190 nan 0.000 0.451 72 A N -0.786 121.955 122.820 -0.131 0.000 1.972 72 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 72 A C 2.173 179.723 177.584 -0.056 0.000 1.169 72 A CA 1.978 53.971 52.037 -0.074 0.000 0.635 72 A CB -0.352 18.624 19.000 -0.039 0.000 0.810 72 A HN 0.509 nan 8.150 nan 0.000 0.446 73 S N -0.768 114.901 115.700 -0.052 0.000 2.583 73 S HA 0.234 4.704 4.470 -0.000 0.000 0.239 73 S C 1.148 175.730 174.600 -0.030 0.000 0.966 73 S CA -0.319 57.860 58.200 -0.037 0.000 0.973 73 S CB -0.227 62.952 63.200 -0.034 0.000 0.794 73 S HN 0.552 nan 8.310 nan 0.000 0.463 74 I N 1.600 122.150 120.570 -0.034 0.000 2.530 74 I HA -0.222 3.948 4.170 -0.000 0.000 0.257 74 I C 1.213 177.322 176.117 -0.013 0.000 1.179 74 I CA 1.256 62.553 61.300 -0.005 0.000 1.440 74 I CB 0.113 38.079 38.000 -0.057 0.000 1.087 74 I HN 0.148 nan 8.210 nan 0.000 0.440 75 D N 0.361 120.746 120.400 -0.026 0.000 2.224 75 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 75 D C 0.357 176.646 176.300 -0.019 0.000 0.965 75 D CA 1.086 55.073 54.000 -0.022 0.000 0.852 75 D CB 0.015 40.800 40.800 -0.024 0.000 0.947 75 D HN 0.295 nan 8.370 nan 0.000 0.494 76 D N -0.290 120.097 120.400 -0.021 0.000 2.411 76 D HA 0.117 4.757 4.640 -0.000 0.000 0.239 76 D C 1.094 177.376 176.300 -0.030 0.000 1.307 76 D CA -0.221 53.766 54.000 -0.022 0.000 0.930 76 D CB 0.312 41.101 40.800 -0.018 0.000 1.395 76 D HN -0.105 nan 8.370 nan 0.000 0.536 77 L N 1.650 122.849 121.223 -0.040 0.000 2.046 77 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 77 L C 1.876 178.710 176.870 -0.061 0.000 1.077 77 L CA 0.710 55.511 54.840 -0.064 0.000 0.747 77 L CB -0.252 41.745 42.059 -0.103 0.000 0.896 77 L HN 0.274 nan 8.230 nan 0.000 0.432 78 N N 0.566 119.237 118.700 -0.049 0.000 2.037 78 N HA -0.241 4.499 4.740 -0.000 0.000 0.196 78 N C 1.808 177.305 175.510 -0.021 0.000 1.034 78 N CA 1.948 54.977 53.050 -0.035 0.000 0.861 78 N CB -0.465 38.009 38.487 -0.022 0.000 1.039 78 N HN 0.366 nan 8.380 nan 0.000 0.427 79 A N -0.075 122.734 122.820 -0.017 0.000 1.930 79 A HA 0.087 4.407 4.320 -0.000 0.000 0.217 79 A C 2.333 179.911 177.584 -0.011 0.000 1.175 79 A CA 1.733 53.764 52.037 -0.010 0.000 0.627 79 A CB -0.993 18.002 19.000 -0.008 0.000 0.815 79 A HN 0.382 nan 8.150 nan 0.000 0.443 80 G N -0.702 108.085 108.800 -0.021 0.000 2.448 80 G HA2 0.075 4.035 3.960 -0.000 0.000 0.218 80 G HA3 0.075 4.035 3.960 -0.000 0.000 0.218 80 G C 1.118 176.006 174.900 -0.020 0.000 1.135 80 G CA 0.744 45.832 45.100 -0.020 0.000 0.784 80 G HN 0.431 nan 8.290 nan 0.000 0.543 81 L N 0.478 121.683 121.223 -0.030 0.000 2.910 81 L HA 0.390 4.730 4.340 -0.000 0.000 0.252 81 L C 1.928 178.795 176.870 -0.004 0.000 1.195 81 L CA -0.233 54.587 54.840 -0.032 0.000 1.003 81 L CB 0.351 42.360 42.059 -0.084 0.000 1.328 81 L HN 0.145 nan 8.230 nan 0.000 0.540 82 L N 0.849 122.078 121.223 0.010 0.000 2.046 82 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 82 L C 2.680 179.583 176.870 0.054 0.000 1.077 82 L CA 1.776 56.635 54.840 0.031 0.000 0.747 82 L CB 0.000 42.075 42.059 0.026 0.000 0.896 82 L HN 0.315 nan 8.230 nan 0.000 0.432 83 A N -0.214 122.637 122.820 0.051 0.000 1.898 83 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 83 A C 2.214 179.857 177.584 0.097 0.000 1.181 83 A CA 1.712 53.789 52.037 0.066 0.000 0.620 83 A CB -0.839 18.192 19.000 0.053 0.000 0.819 83 A HN 0.502 nan 8.150 nan 0.000 0.442 84 L N -0.808 120.476 121.223 0.102 0.000 2.046 84 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 84 L C 2.942 179.955 176.870 0.239 0.000 1.077 84 L CA 1.433 56.382 54.840 0.181 0.000 0.747 84 L CB -0.356 41.776 42.059 0.122 0.000 0.896 84 L HN 0.506 nan 8.230 nan 0.000 0.432 85 S N -0.397 115.374 115.700 0.118 0.000 2.359 85 S HA -0.232 4.238 4.470 -0.000 0.000 0.222 85 S C 1.903 176.580 174.600 0.128 0.000 1.038 85 S CA 1.578 59.854 58.200 0.126 0.000 1.051 85 S CB -0.157 63.094 63.200 0.085 0.000 0.944 85 S HN 0.390 nan 8.310 nan 0.000 0.433 86 E N 0.552 120.837 120.200 0.141 0.000 2.097 86 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 86 E C 2.138 178.840 176.600 0.171 0.000 1.000 86 E CA 1.222 57.754 56.400 0.219 0.000 0.804 86 E CB -0.554 29.259 29.700 0.189 0.000 0.740 86 E HN 0.479 nan 8.360 nan 0.000 0.454 87 L N 0.685 121.980 121.223 0.120 0.000 2.017 87 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 87 L C 2.055 178.892 176.870 -0.055 0.000 1.073 87 L CA 1.961 56.821 54.840 0.034 0.000 0.745 87 L CB -0.426 41.637 42.059 0.008 0.000 0.894 87 L HN 0.086 nan 8.230 nan 0.000 0.432 88 H N -1.251 117.842 119.070 0.040 0.000 2.529 88 H HA 0.174 4.730 4.556 -0.000 0.000 0.277 88 H C 1.989 177.251 175.328 -0.109 0.000 0.999 88 H CA 0.917 57.021 56.048 0.093 0.000 1.256 88 H CB -0.039 29.925 29.762 0.337 0.000 1.402 88 H HN 0.499 nan 8.280 nan 0.000 0.566 89 A N -0.258 122.297 122.820 -0.441 0.000 1.871 89 A HA 0.035 4.354 4.320 -0.000 0.000 0.211 89 A C 1.449 178.430 177.584 -1.005 0.000 1.207 89 A CA 0.899 52.132 52.037 -1.341 0.000 0.620 89 A CB -0.294 17.435 19.000 -2.117 0.000 0.860 89 A HN 0.291 nan 8.150 nan 0.000 0.450 90 F N -0.593 119.245 119.950 -0.186 0.000 2.453 90 F HA 0.080 4.607 4.527 -0.000 0.000 0.284 90 F C 2.565 178.319 175.800 -0.077 0.000 1.065 90 F CA 1.220 59.149 58.000 -0.117 0.000 1.411 90 F CB -0.489 38.451 39.000 -0.100 0.000 1.131 90 F HN 0.036 nan 8.300 nan 0.000 0.582 91 T N 0.954 115.547 114.554 0.065 0.000 2.812 91 T HA -0.001 4.349 4.350 -0.000 0.000 0.264 91 T C 1.903 176.585 174.700 -0.030 0.000 1.042 91 T CA 1.235 63.342 62.100 0.013 0.000 1.140 91 T CB -0.313 68.549 68.868 -0.009 0.000 0.870 91 T HN 0.125 nan 8.240 nan 0.000 0.445 92 L N 0.737 121.922 121.223 -0.064 0.000 2.463 92 L HA 0.273 4.613 4.340 -0.000 0.000 0.219 92 L C 0.326 177.198 176.870 0.003 0.000 1.088 92 L CA -0.332 54.472 54.840 -0.060 0.000 0.849 92 L CB -0.211 41.767 42.059 -0.134 0.000 1.012 92 L HN 0.255 nan 8.230 nan 0.000 0.468 93 R N 0.841 121.323 120.500 -0.030 0.000 2.533 93 R HA -0.163 4.177 4.340 -0.000 0.000 0.280 93 R C -1.294 175.086 176.300 0.134 0.000 0.989 93 R CA 0.051 56.147 56.100 -0.006 0.000 0.864 93 R CB -2.447 27.848 30.300 -0.008 0.000 2.274 93 R HN 0.080 nan 8.270 nan 0.000 0.522 94 V N 3.456 123.440 119.914 0.117 0.000 2.398 94 V HA 0.102 4.221 4.120 -0.000 0.000 0.286 94 V C 0.726 176.780 176.094 -0.066 0.000 1.026 94 V CA -0.581 61.667 62.300 -0.087 0.000 0.868 94 V CB 1.645 33.314 31.823 -0.257 0.000 0.982 94 V HN 0.565 nan 8.190 nan 0.000 0.443 95 D N 7.141 127.486 120.400 -0.091 0.000 2.426 95 D HA 0.050 4.690 4.640 -0.000 0.000 0.261 95 D C -1.548 174.448 176.300 -0.507 0.000 1.245 95 D CA -1.240 52.657 54.000 -0.173 0.000 0.917 95 D CB 1.799 42.573 40.800 -0.043 0.000 1.123 95 D HN 0.254 nan 8.370 nan 0.000 0.508 96 P HA -0.159 nan 4.420 nan 0.000 0.218 96 P C 0.989 178.019 177.300 -0.449 0.000 1.146 96 P CA 1.346 64.012 63.100 -0.723 0.000 0.813 96 P CB 0.163 31.541 31.700 -0.537 0.000 0.778 97 A N -0.333 122.302 122.820 -0.309 0.000 2.084 97 A HA -0.244 4.076 4.320 -0.000 0.000 0.221 97 A C 2.034 179.476 177.584 -0.236 0.000 1.161 97 A CA 1.732 53.648 52.037 -0.201 0.000 0.653 97 A CB -1.142 17.778 19.000 -0.134 0.000 0.802 97 A HN 0.208 nan 8.150 nan 0.000 0.457 98 N N -1.094 117.376 118.700 -0.383 0.000 2.416 98 N HA -0.021 4.719 4.740 -0.000 0.000 0.177 98 N C 1.076 176.414 175.510 -0.287 0.000 1.036 98 N CA 0.766 53.611 53.050 -0.343 0.000 0.901 98 N CB -0.352 37.899 38.487 -0.393 0.000 0.976 98 N HN 0.472 nan 8.380 nan 0.000 0.444 99 F N 2.376 122.239 119.950 -0.144 0.000 2.126 99 F HA -0.153 4.373 4.527 -0.000 0.000 0.299 99 F C 2.346 178.083 175.800 -0.106 0.000 1.096 99 F CA 0.994 58.918 58.000 -0.127 0.000 1.255 99 F CB -0.581 38.334 39.000 -0.142 0.000 0.997 99 F HN 0.150 nan 8.300 nan 0.000 0.479 100 K N 0.518 120.948 120.400 0.049 0.000 2.148 100 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 100 K C 1.899 178.457 176.600 -0.070 0.000 1.050 100 K CA 1.731 58.018 56.287 0.001 0.000 0.942 100 K CB -0.697 31.792 32.500 -0.018 0.000 0.724 100 K HN 0.263 nan 8.250 nan 0.000 0.446 101 I N 1.015 121.483 120.570 -0.170 0.000 2.202 101 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 101 I C 2.401 178.407 176.117 -0.184 0.000 1.091 101 I CA 0.715 61.808 61.300 -0.345 0.000 1.368 101 I CB -0.302 37.392 38.000 -0.510 0.000 1.058 101 I HN 0.140 nan 8.210 nan 0.000 0.410 102 L N 0.524 121.699 121.223 -0.081 0.000 2.056 102 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 102 L C 2.585 179.407 176.870 -0.080 0.000 1.078 102 L CA 1.814 56.641 54.840 -0.023 0.000 0.749 102 L CB -0.688 41.406 42.059 0.059 0.000 0.901 102 L HN 0.078 nan 8.230 nan 0.000 0.433 103 S N -1.192 114.450 115.700 -0.097 0.000 2.359 103 S HA -0.295 4.175 4.470 -0.000 0.000 0.224 103 S C 1.944 176.382 174.600 -0.269 0.000 1.035 103 S CA 1.542 59.566 58.200 -0.293 0.000 1.018 103 S CB -0.694 62.433 63.200 -0.122 0.000 0.876 103 S HN 0.748 nan 8.310 nan 0.000 0.448 104 H N 0.708 119.682 119.070 -0.159 0.000 2.319 104 H HA -0.102 4.454 4.556 -0.000 0.000 0.299 104 H C 2.167 177.455 175.328 -0.066 0.000 1.092 104 H CA 1.845 57.845 56.048 -0.080 0.000 1.302 104 H CB -0.766 28.971 29.762 -0.041 0.000 1.373 104 H HN 0.387 nan 8.280 nan 0.000 0.497 105 C N -0.059 119.170 119.300 -0.118 0.000 2.425 105 C HA -0.068 4.392 4.460 -0.000 0.000 0.277 105 C C 2.907 177.810 174.990 -0.146 0.000 1.280 105 C CA 0.913 59.866 59.018 -0.109 0.000 1.744 105 C CB -1.082 26.675 27.740 0.029 0.000 1.989 105 C HN 0.583 nan 8.230 nan 0.000 0.491 106 I N 0.714 121.178 120.570 -0.176 0.000 2.179 106 I HA -0.234 3.935 4.170 -0.000 0.000 0.242 106 I C 2.432 178.465 176.117 -0.141 0.000 1.088 106 I CA 1.627 62.828 61.300 -0.165 0.000 1.357 106 I CB -0.473 37.369 38.000 -0.264 0.000 1.051 106 I HN 0.301 nan 8.210 nan 0.000 0.409 107 L N -0.144 120.951 121.223 -0.213 0.000 2.042 107 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 107 L C 2.613 179.370 176.870 -0.190 0.000 1.076 107 L CA 1.071 55.897 54.840 -0.023 0.000 0.749 107 L CB -0.669 41.416 42.059 0.043 0.000 0.893 107 L HN 0.101 nan 8.230 nan 0.000 0.432 108 V N -0.197 119.524 119.914 -0.322 0.000 2.287 108 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 108 V C 2.399 178.365 176.094 -0.213 0.000 1.053 108 V CA 1.542 63.648 62.300 -0.324 0.000 1.027 108 V CB -0.451 31.172 31.823 -0.333 0.000 0.646 108 V HN 0.355 nan 8.190 nan 0.000 0.447 109 L N -0.373 120.772 121.223 -0.131 0.000 2.012 109 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 109 L C 2.363 179.225 176.870 -0.013 0.000 1.073 109 L CA 2.143 56.946 54.840 -0.061 0.000 0.748 109 L CB -0.729 41.317 42.059 -0.021 0.000 0.891 109 L HN 0.310 nan 8.230 nan 0.000 0.431 110 L N -0.310 120.944 121.223 0.051 0.000 2.079 110 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 110 L C 2.762 179.743 176.870 0.185 0.000 1.081 110 L CA 1.197 56.188 54.840 0.251 0.000 0.752 110 L CB -0.672 41.631 42.059 0.406 0.000 0.896 110 L HN 0.311 nan 8.230 nan 0.000 0.433 111 A N -0.068 122.539 122.820 -0.354 0.000 1.930 111 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 111 A C 2.281 179.718 177.584 -0.245 0.000 1.175 111 A CA 1.671 53.280 52.037 -0.713 0.000 0.627 111 A CB -0.785 17.583 19.000 -1.054 0.000 0.815 111 A HN 0.342 nan 8.150 nan 0.000 0.443 112 V N -3.204 116.608 119.914 -0.169 0.000 2.809 112 V HA -0.078 4.042 4.120 -0.000 0.000 0.256 112 V C 1.773 177.800 176.094 -0.111 0.000 1.080 112 V CA 2.083 64.312 62.300 -0.119 0.000 1.102 112 V CB -0.504 31.258 31.823 -0.101 0.000 0.705 112 V HN 0.377 nan 8.190 nan 0.000 0.475 113 K N -0.317 120.023 120.400 -0.101 0.000 2.287 113 K HA 0.296 4.616 4.320 -0.000 0.000 0.199 113 K C 0.539 176.842 176.600 -0.495 0.000 1.061 113 K CA 0.669 56.777 56.287 -0.298 0.000 0.976 113 K CB 0.255 32.583 32.500 -0.287 0.000 0.898 113 K HN 0.596 nan 8.250 nan 0.000 0.492 114 F N 2.066 122.060 119.950 0.073 0.000 2.739 114 F HA 0.240 4.767 4.527 -0.000 0.000 0.345 114 F C -1.713 174.226 175.800 0.231 0.000 1.373 114 F CA -1.861 56.218 58.000 0.132 0.000 1.160 114 F CB 0.989 40.076 39.000 0.145 0.000 1.137 114 F HN -0.081 nan 8.300 nan 0.000 0.524 115 P HA -0.197 nan 4.420 nan 0.000 0.219 115 P C 1.235 178.711 177.300 0.294 0.000 1.146 115 P CA 1.346 64.581 63.100 0.226 0.000 0.808 115 P CB 0.296 32.041 31.700 0.075 0.000 0.779 116 K N -0.390 120.152 120.400 0.237 0.000 2.362 116 K HA -0.079 4.240 4.320 -0.000 0.000 0.200 116 K C 1.339 178.068 176.600 0.216 0.000 1.046 116 K CA 0.815 57.216 56.287 0.191 0.000 0.952 116 K CB -0.202 32.383 32.500 0.141 0.000 0.753 116 K HN 0.128 nan 8.250 nan 0.000 0.466 117 D N -0.355 120.223 120.400 0.298 0.000 2.349 117 D HA -0.030 4.610 4.640 -0.000 0.000 0.215 117 D C -0.206 176.163 176.300 0.114 0.000 1.016 117 D CA 0.542 54.659 54.000 0.195 0.000 0.870 117 D CB 0.222 41.116 40.800 0.157 0.000 0.917 117 D HN 0.060 nan 8.370 nan 0.000 0.524 118 F N 1.719 121.781 119.950 0.186 0.000 2.640 118 F HA 0.094 4.621 4.527 -0.000 0.000 0.331 118 F C 1.114 176.984 175.800 0.117 0.000 1.200 118 F CA -0.502 57.597 58.000 0.164 0.000 1.278 118 F CB -0.193 38.880 39.000 0.122 0.000 1.571 118 F HN -0.284 nan 8.300 nan 0.000 0.576 119 T N -2.043 112.586 114.554 0.126 0.000 2.813 119 T HA 0.156 4.506 4.350 -0.000 0.000 0.297 119 T C -1.587 173.169 174.700 0.094 0.000 1.036 119 T CA -1.589 60.567 62.100 0.092 0.000 1.044 119 T CB 1.213 70.097 68.868 0.026 0.000 0.993 119 T HN 0.013 nan 8.240 nan 0.000 0.535 120 P HA -0.073 nan 4.420 nan 0.000 0.215 120 P C 1.353 178.649 177.300 -0.006 0.000 1.153 120 P CA 1.167 64.308 63.100 0.067 0.000 0.853 120 P CB 0.054 31.776 31.700 0.036 0.000 0.788 121 E N -0.777 119.398 120.200 -0.042 0.000 2.106 121 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 121 E C 1.997 178.487 176.600 -0.182 0.000 0.984 121 E CA 0.738 57.086 56.400 -0.087 0.000 0.806 121 E CB -0.536 29.124 29.700 -0.067 0.000 0.750 121 E HN 0.025 nan 8.360 nan 0.000 0.458 122 V N 0.945 120.703 119.914 -0.260 0.000 2.261 122 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 122 V C 2.284 177.805 176.094 -0.955 0.000 1.047 122 V CA 2.223 64.141 62.300 -0.636 0.000 1.015 122 V CB -0.609 30.883 31.823 -0.553 0.000 0.642 122 V HN 0.415 nan 8.190 nan 0.000 0.446 123 H N -0.313 118.420 119.070 -0.561 0.000 2.319 123 H HA -0.226 4.330 4.556 -0.000 0.000 0.297 123 H C 2.402 177.674 175.328 -0.094 0.000 1.097 123 H CA 2.108 58.037 56.048 -0.198 0.000 1.285 123 H CB 0.056 29.898 29.762 0.134 0.000 1.368 123 H HN 0.449 nan 8.280 nan 0.000 0.495 124 I N 0.077 120.619 120.570 -0.047 0.000 2.151 124 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 124 I C 2.057 178.165 176.117 -0.015 0.000 1.080 124 I CA 1.892 63.162 61.300 -0.050 0.000 1.339 124 I CB -0.258 37.698 38.000 -0.072 0.000 1.039 124 I HN 0.249 nan 8.210 nan 0.000 0.409 125 S N 0.455 116.083 115.700 -0.120 0.000 2.368 125 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 125 S C 1.778 176.451 174.600 0.121 0.000 1.030 125 S CA 1.480 59.645 58.200 -0.058 0.000 0.999 125 S CB -0.506 62.604 63.200 -0.150 0.000 0.844 125 S HN 0.538 nan 8.310 nan 0.000 0.459 126 Y N 1.869 122.240 120.300 0.118 0.000 2.200 126 Y HA -0.057 4.493 4.550 -0.000 0.000 0.290 126 Y C 2.480 178.619 175.900 0.398 0.000 1.137 126 Y CA 0.029 58.261 58.100 0.219 0.000 1.163 126 Y CB -1.078 37.535 38.460 0.255 0.000 0.988 126 Y HN 0.297 nan 8.280 nan 0.000 0.518 127 D N 0.403 121.115 120.400 0.519 0.000 2.144 127 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 127 D C 1.702 178.174 176.300 0.287 0.000 0.978 127 D CA 1.014 55.280 54.000 0.442 0.000 0.833 127 D CB 0.159 41.157 40.800 0.331 0.000 0.961 127 D HN 0.325 nan 8.370 nan 0.000 0.470 128 K N -0.521 120.001 120.400 0.203 0.000 2.097 128 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 128 K C 2.109 178.783 176.600 0.123 0.000 1.050 128 K CA 0.665 57.026 56.287 0.125 0.000 0.938 128 K CB -0.254 32.295 32.500 0.083 0.000 0.718 128 K HN 0.115 nan 8.250 nan 0.000 0.442 129 F N 0.908 120.843 119.950 -0.024 0.000 2.075 129 F HA -0.179 4.349 4.527 0.000 0.000 0.297 129 F C 1.681 177.365 175.800 -0.194 0.000 1.113 129 F CA 1.446 59.339 58.000 -0.179 0.000 1.218 129 F CB -0.411 38.384 39.000 -0.341 0.000 0.984 129 F HN -0.119 nan 8.300 nan 0.000 0.472 130 F N 0.521 120.428 119.950 -0.072 0.000 2.293 130 F HA -0.105 4.422 4.527 -0.000 0.000 0.300 130 F C 2.606 178.307 175.800 -0.165 0.000 1.086 130 F CA 1.307 59.173 58.000 -0.223 0.000 1.375 130 F CB -1.136 37.871 39.000 0.011 0.000 1.045 130 F HN -0.073 nan 8.300 nan 0.000 0.516 131 S N 0.083 115.836 115.700 0.089 0.000 2.368 131 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 131 S C 2.389 176.952 174.600 -0.061 0.000 1.029 131 S CA 1.001 59.219 58.200 0.029 0.000 0.988 131 S CB -0.710 62.520 63.200 0.051 0.000 0.838 131 S HN 0.359 nan 8.310 nan 0.000 0.462 132 A N 1.835 124.588 122.820 -0.111 0.000 1.929 132 A HA 0.079 4.399 4.320 -0.000 0.000 0.216 132 A C 2.050 179.498 177.584 -0.227 0.000 1.176 132 A CA 0.751 52.704 52.037 -0.139 0.000 0.628 132 A CB -0.634 18.299 19.000 -0.113 0.000 0.816 132 A HN 0.360 nan 8.150 nan 0.000 0.444 133 L N -0.325 120.674 121.223 -0.373 0.000 1.990 133 L HA -0.260 4.080 4.340 -0.000 0.000 0.213 133 L C 2.940 179.609 176.870 -0.336 0.000 1.072 133 L CA 2.446 57.037 54.840 -0.415 0.000 0.755 133 L CB -1.426 40.340 42.059 -0.489 0.000 0.889 133 L HN 0.464 nan 8.230 nan 0.000 0.432 134 A N -1.082 121.586 122.820 -0.253 0.000 1.898 134 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 134 A C 2.371 179.799 177.584 -0.261 0.000 1.181 134 A CA 1.026 52.898 52.037 -0.274 0.000 0.620 134 A CB -0.430 18.539 19.000 -0.052 0.000 0.819 134 A HN 0.295 nan 8.150 nan 0.000 0.442 135 R N -0.531 119.874 120.500 -0.157 0.000 2.092 135 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 135 R C 2.455 178.680 176.300 -0.125 0.000 1.119 135 R CA 1.274 57.309 56.100 -0.109 0.000 0.970 135 R CB -0.639 29.618 30.300 -0.072 0.000 0.864 135 R HN 0.518 nan 8.270 nan 0.000 0.440 136 A N 1.132 123.856 122.820 -0.161 0.000 1.908 136 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 136 A C 2.269 179.758 177.584 -0.158 0.000 1.181 136 A CA 1.188 53.141 52.037 -0.141 0.000 0.627 136 A CB -0.566 18.339 19.000 -0.159 0.000 0.818 136 A HN 0.229 nan 8.150 nan 0.000 0.445 137 L N -0.954 120.079 121.223 -0.316 0.000 2.201 137 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 137 L C 2.877 179.672 176.870 -0.126 0.000 1.105 137 L CA 0.807 55.408 54.840 -0.398 0.000 0.775 137 L CB -0.405 41.028 42.059 -1.042 0.000 0.913 137 L HN 0.430 nan 8.230 nan 0.000 0.440 138 A N -0.819 121.926 122.820 -0.125 0.000 2.119 138 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 138 A C 2.137 179.840 177.584 0.199 0.000 1.153 138 A CA 0.730 52.791 52.037 0.041 0.000 0.692 138 A CB -0.234 18.729 19.000 -0.062 0.000 0.799 138 A HN 0.282 nan 8.150 nan 0.000 0.458 139 E N 0.455 120.725 120.200 0.116 0.000 2.130 139 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 139 E C 0.931 177.630 176.600 0.165 0.000 0.998 139 E CA 0.998 57.463 56.400 0.108 0.000 0.806 139 E CB -0.048 29.685 29.700 0.056 0.000 0.738 139 E HN 0.345 nan 8.360 nan 0.000 0.459 140 K N -0.086 120.439 120.400 0.208 0.000 2.417 140 K HA 0.029 4.349 4.320 -0.000 0.000 0.196 140 K C 1.395 178.085 176.600 0.150 0.000 1.023 140 K CA -0.050 56.357 56.287 0.201 0.000 1.122 140 K CB -0.145 32.488 32.500 0.220 0.000 0.850 140 K HN 0.221 nan 8.250 nan 0.000 0.521 141 Y N 1.471 121.789 120.300 0.031 0.000 2.293 141 Y HA -0.151 4.399 4.550 -0.000 0.000 0.291 141 Y C 1.217 177.154 175.900 0.063 0.000 1.137 141 Y CA 0.896 58.965 58.100 -0.052 0.000 1.202 141 Y CB 0.276 38.714 38.460 -0.036 0.000 0.990 141 Y HN 0.132 nan 8.280 nan 0.000 0.537 142 R N 0.000 120.637 120.500 0.228 0.000 2.786 142 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 142 R CA 0.000 56.206 56.100 0.177 0.000 0.921 142 R CB 0.000 30.386 30.300 0.144 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535