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 3ak8_1_K DATA FIRST_RESID 13 DATA SEQUENCE NLLYTRNDVS ESDKKATVEL LNRQVIQFID LSLITKQAHW NMRGANFIAV DATA SEQUENCE HEMLDGFRTA LTDHLDTMAE RAVQLGGVAL GTTQVINSKT PLKSYPLDIH DATA SEQUENCE NVQDHLKELA DRYAVVANDV RKAIGEAKDE DTADIFTAAS RDLDKFLWFI DATA SEQUENCE ESNIE 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.521 175.510 0.018 0.000 1.280 13 N CA 0.000 53.060 53.050 0.016 0.000 0.885 13 N CB 0.000 38.499 38.487 0.019 0.000 1.341 14 L N 1.695 122.931 121.223 0.021 0.000 2.375 14 L HA 0.453 4.795 4.340 0.003 0.000 0.271 14 L C -0.126 176.764 176.870 0.034 0.000 1.107 14 L CA -0.540 54.311 54.840 0.019 0.000 0.806 14 L CB 0.497 42.562 42.059 0.011 0.000 1.146 14 L HN 0.296 nan 8.230 nan 0.000 0.447 15 L N 1.848 123.088 121.223 0.028 0.000 2.417 15 L HA 0.136 4.478 4.340 0.003 0.000 0.268 15 L C -0.195 176.715 176.870 0.067 0.000 1.158 15 L CA -0.261 54.609 54.840 0.050 0.000 0.819 15 L CB 0.153 42.231 42.059 0.031 0.000 1.112 15 L HN 0.411 nan 8.230 nan 0.000 0.458 16 Y N 2.247 122.544 120.300 -0.005 0.000 2.620 16 Y HA 0.147 4.698 4.550 0.003 0.000 0.330 16 Y C 0.367 176.263 175.900 -0.007 0.000 1.186 16 Y CA 0.467 58.564 58.100 -0.005 0.000 1.467 16 Y CB 0.696 39.153 38.460 -0.005 0.000 1.262 16 Y HN 0.573 nan 8.280 nan 0.000 0.550 17 T N 5.581 119.622 114.554 -0.856 0.000 2.900 17 T HA 0.374 4.726 4.350 0.003 0.000 0.303 17 T C 0.504 174.612 174.700 -0.986 0.000 1.142 17 T CA -0.849 60.765 62.100 -0.810 0.000 1.007 17 T CB 1.266 69.934 68.868 -0.334 0.000 1.156 17 T HN 0.789 nan 8.240 nan 0.000 0.490 18 R N 1.425 121.562 120.500 -0.605 0.000 2.280 18 R HA 0.089 4.431 4.340 0.003 0.000 0.207 18 R C 0.925 177.116 176.300 -0.181 0.000 1.043 18 R CA 0.033 55.962 56.100 -0.284 0.000 1.006 18 R CB -0.116 30.122 30.300 -0.103 0.000 0.885 18 R HN 0.452 nan 8.270 nan 0.000 0.467 19 N N 2.576 121.161 118.700 -0.191 0.000 2.411 19 N HA -0.110 4.632 4.740 0.003 0.000 0.265 19 N C -0.226 175.219 175.510 -0.109 0.000 1.266 19 N CA 0.516 53.491 53.050 -0.126 0.000 0.889 19 N CB 0.740 39.156 38.487 -0.119 0.000 1.069 19 N HN 0.182 nan 8.380 nan 0.000 0.476 20 D N 2.883 123.240 120.400 -0.071 0.000 2.388 20 D HA 0.007 4.649 4.640 0.003 0.000 0.221 20 D C 0.066 176.342 176.300 -0.039 0.000 1.133 20 D CA -0.343 53.627 54.000 -0.049 0.000 0.831 20 D CB -0.309 40.473 40.800 -0.031 0.000 0.962 20 D HN 0.090 nan 8.370 nan 0.000 0.502 21 V N 1.365 121.251 119.914 -0.047 0.000 2.720 21 V HA -0.088 4.034 4.120 0.003 0.000 0.307 21 V C 1.151 177.227 176.094 -0.030 0.000 1.071 21 V CA -0.052 62.224 62.300 -0.039 0.000 1.199 21 V CB 0.540 32.335 31.823 -0.046 0.000 0.900 21 V HN 0.437 nan 8.190 nan 0.000 0.494 22 S N 3.041 118.728 115.700 -0.022 0.000 2.931 22 S HA -0.111 4.361 4.470 0.003 0.000 0.342 22 S C 1.233 175.826 174.600 -0.013 0.000 1.220 22 S CA 0.312 58.503 58.200 -0.014 0.000 1.045 22 S CB 0.144 63.337 63.200 -0.011 0.000 0.758 22 S HN 0.869 nan 8.310 nan 0.000 0.508 23 E N 4.063 124.259 120.200 -0.007 0.000 2.097 23 E HA -0.124 4.228 4.350 0.003 0.000 0.196 23 E C 2.119 178.718 176.600 -0.002 0.000 1.000 23 E CA 1.917 58.316 56.400 -0.003 0.000 0.804 23 E CB -0.570 29.134 29.700 0.006 0.000 0.740 23 E HN 0.724 nan 8.360 nan 0.000 0.454 24 S N -0.189 115.511 115.700 -0.001 0.000 2.353 24 S HA -0.198 4.274 4.470 0.003 0.000 0.222 24 S C 1.487 176.086 174.600 -0.001 0.000 1.035 24 S CA 1.722 59.923 58.200 0.000 0.000 1.025 24 S CB -0.468 62.732 63.200 0.001 0.000 0.902 24 S HN 0.300 nan 8.310 nan 0.000 0.440 25 D N 0.798 121.195 120.400 -0.005 0.000 2.144 25 D HA -0.035 4.607 4.640 0.003 0.000 0.199 25 D C 2.064 178.359 176.300 -0.008 0.000 0.984 25 D CA 0.874 54.871 54.000 -0.006 0.000 0.834 25 D CB -0.279 40.515 40.800 -0.011 0.000 0.955 25 D HN 0.457 nan 8.370 nan 0.000 0.465 26 K N 0.685 121.077 120.400 -0.013 0.000 2.034 26 K HA -0.185 4.137 4.320 0.003 0.000 0.214 26 K C 2.076 178.671 176.600 -0.008 0.000 1.051 26 K CA 1.299 57.576 56.287 -0.017 0.000 0.931 26 K CB 0.006 32.494 32.500 -0.021 0.000 0.715 26 K HN 0.107 nan 8.250 nan 0.000 0.446 27 K N 0.079 120.477 120.400 -0.002 0.000 2.026 27 K HA -0.117 4.205 4.320 0.003 0.000 0.208 27 K C 2.255 178.860 176.600 0.008 0.000 1.048 27 K CA 1.307 57.596 56.287 0.003 0.000 0.929 27 K CB -0.180 32.322 32.500 0.005 0.000 0.713 27 K HN 0.149 nan 8.250 nan 0.000 0.439 28 A N 0.962 123.788 122.820 0.009 0.000 1.933 28 A HA -0.138 4.184 4.320 0.003 0.000 0.218 28 A C 2.193 179.792 177.584 0.026 0.000 1.175 28 A CA 1.948 53.994 52.037 0.016 0.000 0.628 28 A CB -0.815 18.194 19.000 0.015 0.000 0.814 28 A HN 0.265 nan 8.150 nan 0.000 0.444 29 T N -0.480 114.085 114.554 0.019 0.000 2.812 29 T HA -0.076 4.276 4.350 0.003 0.000 0.264 29 T C 1.875 176.593 174.700 0.030 0.000 1.042 29 T CA 1.353 63.468 62.100 0.026 0.000 1.140 29 T CB -0.390 68.473 68.868 -0.008 0.000 0.870 29 T HN 0.143 nan 8.240 nan 0.000 0.445 30 V N 1.949 121.870 119.914 0.012 0.000 2.332 30 V HA -0.171 3.951 4.120 0.003 0.000 0.248 30 V C 2.704 178.815 176.094 0.027 0.000 1.055 30 V CA 1.611 63.919 62.300 0.013 0.000 1.038 30 V CB -0.526 31.299 31.823 0.003 0.000 0.651 30 V HN 0.415 nan 8.190 nan 0.000 0.450 31 E N -0.270 119.946 120.200 0.027 0.000 2.077 31 E HA -0.201 4.151 4.350 0.003 0.000 0.193 31 E C 2.094 178.717 176.600 0.038 0.000 0.989 31 E CA 1.100 57.516 56.400 0.027 0.000 0.800 31 E CB -0.535 29.177 29.700 0.020 0.000 0.746 31 E HN 0.473 nan 8.360 nan 0.000 0.452 32 L N 0.733 121.992 121.223 0.060 0.000 2.056 32 L HA -0.099 4.243 4.340 0.003 0.000 0.207 32 L C 2.260 179.212 176.870 0.137 0.000 1.078 32 L CA 1.299 56.188 54.840 0.082 0.000 0.749 32 L CB -0.567 41.573 42.059 0.134 0.000 0.901 32 L HN 0.052 nan 8.230 nan 0.000 0.433 33 L N -0.380 120.955 121.223 0.186 0.000 2.046 33 L HA -0.224 4.118 4.340 0.003 0.000 0.208 33 L C 2.345 179.264 176.870 0.081 0.000 1.077 33 L CA 1.305 56.256 54.840 0.185 0.000 0.747 33 L CB -0.782 41.325 42.059 0.080 0.000 0.896 33 L HN 0.355 nan 8.230 nan 0.000 0.432 34 N N -0.137 118.592 118.700 0.049 0.000 2.188 34 N HA -0.178 4.564 4.740 0.003 0.000 0.184 34 N C 1.917 177.443 175.510 0.028 0.000 1.018 34 N CA 0.981 54.050 53.050 0.031 0.000 0.858 34 N CB -0.201 38.300 38.487 0.023 0.000 0.989 34 N HN 0.264 nan 8.380 nan 0.000 0.426 35 R N 0.791 121.304 120.500 0.022 0.000 2.081 35 R HA -0.076 4.266 4.340 0.003 0.000 0.235 35 R C 1.818 178.127 176.300 0.014 0.000 1.131 35 R CA 1.192 57.297 56.100 0.009 0.000 0.960 35 R CB 0.156 30.449 30.300 -0.011 0.000 0.856 35 R HN 0.174 nan 8.270 nan 0.000 0.436 36 Q N -0.127 119.669 119.800 -0.007 0.000 2.079 36 Q HA -0.097 4.245 4.340 0.003 0.000 0.200 36 Q C 2.257 178.297 176.000 0.067 0.000 0.974 36 Q CA 1.286 57.089 55.803 0.001 0.000 0.840 36 Q CB -0.375 28.273 28.738 -0.150 0.000 0.898 36 Q HN 0.232 nan 8.270 nan 0.000 0.430 37 V N 1.571 121.494 119.914 0.015 0.000 2.282 37 V HA -0.281 3.841 4.120 0.003 0.000 0.249 37 V C 2.384 178.538 176.094 0.101 0.000 1.057 37 V CA 1.646 63.970 62.300 0.040 0.000 1.032 37 V CB -0.638 31.197 31.823 0.020 0.000 0.645 37 V HN 0.271 nan 8.190 nan 0.000 0.447 38 I N 0.440 121.055 120.570 0.075 0.000 2.118 38 I HA -0.369 3.803 4.170 0.003 0.000 0.241 38 I C 2.801 178.966 176.117 0.080 0.000 1.070 38 I CA 2.393 63.733 61.300 0.066 0.000 1.327 38 I CB -0.493 37.533 38.000 0.043 0.000 1.034 38 I HN 0.530 nan 8.210 nan 0.000 0.405 39 Q N 0.066 119.928 119.800 0.104 0.000 2.245 39 Q HA -0.150 4.192 4.340 0.003 0.000 0.201 39 Q C 2.108 178.143 176.000 0.058 0.000 0.955 39 Q CA 1.340 57.181 55.803 0.064 0.000 0.870 39 Q CB -0.445 28.313 28.738 0.033 0.000 0.945 39 Q HN 0.324 nan 8.270 nan 0.000 0.461 40 F N 1.450 121.368 119.950 -0.054 0.000 2.146 40 F HA -0.000 4.528 4.527 0.003 0.000 0.298 40 F C 2.084 177.861 175.800 -0.038 0.000 1.096 40 F CA 0.707 58.676 58.000 -0.051 0.000 1.275 40 F CB -0.158 38.836 39.000 -0.009 0.000 1.008 40 F HN 0.004 nan 8.300 nan 0.000 0.480 41 I N -0.271 120.398 120.570 0.165 0.000 2.179 41 I HA -0.311 3.861 4.170 0.003 0.000 0.242 41 I C 2.249 178.381 176.117 0.025 0.000 1.088 41 I CA 1.725 63.074 61.300 0.082 0.000 1.357 41 I CB -0.422 37.620 38.000 0.070 0.000 1.051 41 I HN 0.048 nan 8.210 nan 0.000 0.409 42 D N 0.844 121.252 120.400 0.013 0.000 2.117 42 D HA -0.196 4.446 4.640 0.003 0.000 0.197 42 D C 2.033 178.293 176.300 -0.067 0.000 0.987 42 D CA 1.150 55.142 54.000 -0.014 0.000 0.829 42 D CB -0.063 40.735 40.800 -0.004 0.000 0.961 42 D HN 0.102 nan 8.370 nan 0.000 0.460 43 L N 0.178 121.324 121.223 -0.128 0.000 2.083 43 L HA -0.114 4.229 4.340 0.003 0.000 0.209 43 L C 2.336 179.096 176.870 -0.183 0.000 1.083 43 L CA 1.406 56.106 54.840 -0.234 0.000 0.752 43 L CB -0.608 41.169 42.059 -0.469 0.000 0.899 43 L HN -0.079 nan 8.230 nan 0.000 0.433 44 S N -0.641 114.989 115.700 -0.116 0.000 2.370 44 S HA -0.165 4.307 4.470 0.003 0.000 0.226 44 S C 1.885 176.415 174.600 -0.117 0.000 1.033 44 S CA 1.647 59.798 58.200 -0.081 0.000 1.011 44 S CB -0.378 62.812 63.200 -0.018 0.000 0.852 44 S HN 0.431 nan 8.310 nan 0.000 0.457 45 L N 0.586 121.754 121.223 -0.093 0.000 2.056 45 L HA -0.041 4.301 4.340 0.003 0.000 0.207 45 L C 2.217 178.978 176.870 -0.181 0.000 1.078 45 L CA 1.091 55.873 54.840 -0.098 0.000 0.749 45 L CB -0.580 41.465 42.059 -0.022 0.000 0.901 45 L HN 0.279 nan 8.230 nan 0.000 0.433 46 I N -0.351 120.107 120.570 -0.187 0.000 2.286 46 I HA -0.262 3.910 4.170 0.003 0.000 0.248 46 I C 2.503 178.387 176.117 -0.389 0.000 1.115 46 I CA 1.341 62.441 61.300 -0.333 0.000 1.392 46 I CB -0.333 37.528 38.000 -0.231 0.000 1.065 46 I HN 0.250 nan 8.210 nan 0.000 0.418 47 T N 0.418 114.832 114.554 -0.233 0.000 2.708 47 T HA -0.149 4.203 4.350 0.003 0.000 0.266 47 T C 2.002 176.478 174.700 -0.372 0.000 1.037 47 T CA 1.051 63.043 62.100 -0.181 0.000 1.146 47 T CB -0.059 68.784 68.868 -0.041 0.000 0.865 47 T HN 0.161 nan 8.240 nan 0.000 0.435 48 K N 0.927 121.015 120.400 -0.521 0.000 2.057 48 K HA -0.067 4.255 4.320 0.003 0.000 0.206 48 K C 2.450 178.383 176.600 -1.111 0.000 1.050 48 K CA 1.133 56.845 56.287 -0.959 0.000 0.935 48 K CB -0.431 31.411 32.500 -1.096 0.000 0.715 48 K HN 0.293 nan 8.250 nan 0.000 0.439 49 Q N 0.935 120.345 119.800 -0.649 0.000 2.077 49 Q HA -0.142 4.200 4.340 0.003 0.000 0.206 49 Q C 1.809 177.721 176.000 -0.146 0.000 0.989 49 Q CA 2.249 57.918 55.803 -0.223 0.000 0.853 49 Q CB -0.331 28.317 28.738 -0.151 0.000 0.907 49 Q HN 0.277 nan 8.270 nan 0.000 0.418 50 A N -0.728 121.900 122.820 -0.320 0.000 1.898 50 A HA -0.187 4.135 4.320 0.003 0.000 0.216 50 A C 1.996 179.386 177.584 -0.324 0.000 1.181 50 A CA 1.685 53.537 52.037 -0.309 0.000 0.620 50 A CB -1.135 17.767 19.000 -0.163 0.000 0.819 50 A HN 0.759 nan 8.150 nan 0.000 0.442 51 H N -1.799 117.043 119.070 -0.381 0.000 2.353 51 H HA -0.217 4.341 4.556 0.003 0.000 0.298 51 H C 1.782 177.128 175.328 0.030 0.000 1.103 51 H CA 2.371 58.232 56.048 -0.312 0.000 1.293 51 H CB -0.221 29.203 29.762 -0.564 0.000 1.372 51 H HN 0.607 nan 8.280 nan 0.000 0.501 52 W N 0.561 121.865 121.300 0.006 0.000 2.418 52 W HA 0.015 4.677 4.660 0.004 0.000 0.292 52 W C 1.109 177.661 176.519 0.055 0.000 1.213 52 W CA 0.592 57.954 57.345 0.028 0.000 1.283 52 W CB -0.473 29.040 29.460 0.088 0.000 1.119 52 W HN 0.367 nan 8.180 nan 0.000 0.542 53 N N 0.084 118.927 118.700 0.237 0.000 2.238 53 N HA 0.072 4.814 4.740 0.003 0.000 0.222 53 N C 0.322 175.952 175.510 0.201 0.000 1.133 53 N CA 0.146 53.341 53.050 0.240 0.000 0.854 53 N CB 0.173 38.820 38.487 0.267 0.000 1.041 53 N HN 0.194 nan 8.380 nan 0.000 0.510 54 M N 0.364 120.012 119.600 0.080 0.000 2.409 54 M HA 0.535 5.017 4.480 0.003 0.000 0.329 54 M C -0.254 176.204 176.300 0.264 0.000 1.180 54 M CA -0.592 54.812 55.300 0.175 0.000 1.053 54 M CB 1.856 34.486 32.600 0.049 0.000 1.586 54 M HN -0.119 nan 8.290 nan 0.000 0.461 55 R N 1.049 121.680 120.500 0.218 0.000 2.663 55 R HA 0.936 5.278 4.340 0.003 0.000 0.267 55 R C -0.681 175.674 176.300 0.092 0.000 1.038 55 R CA -0.479 55.630 56.100 0.016 0.000 0.886 55 R CB 1.393 31.617 30.300 -0.125 0.000 1.249 55 R HN 1.222 nan 8.270 nan 0.000 0.463 56 G N 0.384 109.213 108.800 0.048 0.000 2.298 56 G HA2 0.328 4.290 3.960 0.003 0.000 0.309 56 G HA3 0.328 4.290 3.960 0.003 0.000 0.309 56 G C -1.084 173.868 174.900 0.087 0.000 1.279 56 G CA -0.489 44.647 45.100 0.059 0.000 1.042 56 G HN 0.937 nan 8.290 nan 0.000 0.480 57 A N -0.197 122.661 122.820 0.063 0.000 2.567 57 A HA 0.462 4.784 4.320 0.003 0.000 0.240 57 A C 1.313 178.938 177.584 0.067 0.000 1.053 57 A CA 1.801 53.870 52.037 0.053 0.000 0.755 57 A CB -0.289 18.731 19.000 0.033 0.000 0.978 57 A HN 2.526 nan 8.150 nan 0.000 0.507 58 N N 0.083 118.816 118.700 0.055 0.000 2.776 58 N HA -0.239 4.503 4.740 0.003 0.000 0.250 58 N C 0.055 175.588 175.510 0.039 0.000 1.112 58 N CA 1.458 54.522 53.050 0.023 0.000 0.733 58 N CB -1.921 36.557 38.487 -0.014 0.000 1.097 58 N HN 0.819 nan 8.380 nan 0.000 0.558 59 F N 0.562 120.490 119.950 -0.036 0.000 2.069 59 F HA -0.064 4.465 4.527 0.003 0.000 0.298 59 F C 2.037 177.813 175.800 -0.040 0.000 1.113 59 F CA 1.909 59.883 58.000 -0.043 0.000 1.214 59 F CB -0.528 38.431 39.000 -0.067 0.000 0.978 59 F HN 0.199 nan 8.300 nan 0.000 0.474 60 I N 0.913 121.342 120.570 -0.235 0.000 2.252 60 I HA -0.069 4.103 4.170 0.003 0.000 0.245 60 I C 2.343 178.283 176.117 -0.295 0.000 1.102 60 I CA 1.699 62.764 61.300 -0.391 0.000 1.385 60 I CB -1.116 36.861 38.000 -0.039 0.000 1.064 60 I HN 0.223 nan 8.210 nan 0.000 0.414 61 A N -0.575 122.127 122.820 -0.196 0.000 1.929 61 A HA -0.072 4.250 4.320 0.003 0.000 0.216 61 A C 2.328 179.767 177.584 -0.243 0.000 1.176 61 A CA 1.717 53.642 52.037 -0.188 0.000 0.628 61 A CB -1.044 17.864 19.000 -0.154 0.000 0.816 61 A HN 0.296 nan 8.150 nan 0.000 0.444 62 V N -0.469 119.297 119.914 -0.247 0.000 2.358 62 V HA -0.257 3.865 4.120 0.003 0.000 0.246 62 V C 2.436 178.353 176.094 -0.295 0.000 1.047 62 V CA 2.389 64.532 62.300 -0.261 0.000 1.035 62 V CB -1.023 30.692 31.823 -0.179 0.000 0.658 62 V HN 0.852 nan 8.190 nan 0.000 0.452 63 H N 0.782 119.560 119.070 -0.487 0.000 2.319 63 H HA -0.192 4.366 4.556 0.003 0.000 0.299 63 H C 2.285 177.487 175.328 -0.210 0.000 1.092 63 H CA 2.414 58.184 56.048 -0.464 0.000 1.302 63 H CB 0.001 29.142 29.762 -1.035 0.000 1.373 63 H HN 0.516 nan 8.280 nan 0.000 0.497 64 E N -0.171 119.891 120.200 -0.229 0.000 2.072 64 E HA -0.191 4.161 4.350 0.003 0.000 0.191 64 E C 2.377 178.778 176.600 -0.331 0.000 0.985 64 E CA 1.055 57.319 56.400 -0.227 0.000 0.801 64 E CB -0.137 29.477 29.700 -0.142 0.000 0.750 64 E HN 0.547 nan 8.360 nan 0.000 0.452 65 M N 0.773 120.131 119.600 -0.403 0.000 2.108 65 M HA -0.204 4.279 4.480 0.003 0.000 0.261 65 M C 1.981 177.703 176.300 -0.964 0.000 1.066 65 M CA 1.532 56.469 55.300 -0.604 0.000 1.107 65 M CB -0.007 32.230 32.600 -0.605 0.000 1.356 65 M HN 0.115 nan 8.290 nan 0.000 0.406 66 L N -0.261 120.479 121.223 -0.805 0.000 2.201 66 L HA -0.202 4.140 4.340 0.003 0.000 0.212 66 L C 1.888 178.401 176.870 -0.594 0.000 1.105 66 L CA 0.785 55.176 54.840 -0.748 0.000 0.775 66 L CB -0.848 40.943 42.059 -0.447 0.000 0.913 66 L HN 0.275 nan 8.230 nan 0.000 0.440 67 D N 0.327 120.370 120.400 -0.595 0.000 2.117 67 D HA -0.143 4.499 4.640 0.003 0.000 0.197 67 D C 2.147 178.254 176.300 -0.321 0.000 0.987 67 D CA 1.486 55.169 54.000 -0.528 0.000 0.829 67 D CB -0.178 40.353 40.800 -0.447 0.000 0.961 67 D HN 0.285 nan 8.370 nan 0.000 0.460 68 G N -0.353 108.268 108.800 -0.298 0.000 2.408 68 G HA2 -0.227 3.735 3.960 0.003 0.000 0.217 68 G HA3 -0.227 3.735 3.960 0.003 0.000 0.217 68 G C 1.363 176.227 174.900 -0.060 0.000 1.150 68 G CA 0.212 45.224 45.100 -0.147 0.000 0.776 68 G HN 0.156 nan 8.290 nan 0.000 0.542 69 F N 1.344 121.042 119.950 -0.420 0.000 2.102 69 F HA -0.001 4.528 4.527 0.003 0.000 0.298 69 F C 2.642 178.317 175.800 -0.207 0.000 1.105 69 F CA 1.078 58.729 58.000 -0.582 0.000 1.239 69 F CB -1.045 37.596 39.000 -0.599 0.000 0.991 69 F HN 0.127 nan 8.300 nan 0.000 0.474 70 R N 0.740 121.237 120.500 -0.004 0.000 2.091 70 R HA -0.155 4.187 4.340 0.003 0.000 0.238 70 R C 1.959 178.265 176.300 0.010 0.000 1.136 70 R CA 2.401 58.480 56.100 -0.034 0.000 0.959 70 R CB -1.352 28.845 30.300 -0.171 0.000 0.856 70 R HN 0.224 nan 8.270 nan 0.000 0.437 71 T N 0.321 114.871 114.554 -0.006 0.000 2.746 71 T HA -0.083 4.269 4.350 0.003 0.000 0.267 71 T C 1.816 176.557 174.700 0.069 0.000 1.039 71 T CA 1.562 63.672 62.100 0.017 0.000 1.142 71 T CB -0.544 68.323 68.868 -0.002 0.000 0.866 71 T HN 0.449 nan 8.240 nan 0.000 0.444 72 A N 1.176 124.083 122.820 0.145 0.000 1.898 72 A HA 0.067 4.389 4.320 0.003 0.000 0.216 72 A C 2.321 180.079 177.584 0.291 0.000 1.181 72 A CA 1.039 53.211 52.037 0.224 0.000 0.620 72 A CB -0.820 18.496 19.000 0.526 0.000 0.819 72 A HN 0.456 nan 8.150 nan 0.000 0.442 73 L N -0.013 121.418 121.223 0.347 0.000 2.046 73 L HA -0.190 4.152 4.340 0.003 0.000 0.208 73 L C 3.070 180.131 176.870 0.318 0.000 1.077 73 L CA 1.955 57.030 54.840 0.392 0.000 0.747 73 L CB -0.899 41.279 42.059 0.198 0.000 0.896 73 L HN 0.685 nan 8.230 nan 0.000 0.432 74 T N -4.349 110.305 114.554 0.166 0.000 2.821 74 T HA -0.159 4.193 4.350 0.003 0.000 0.267 74 T C 1.529 176.267 174.700 0.063 0.000 1.046 74 T CA 1.116 63.280 62.100 0.106 0.000 1.139 74 T CB -0.296 68.606 68.868 0.056 0.000 0.871 74 T HN 0.177 nan 8.240 nan 0.000 0.454 75 D N 0.984 121.393 120.400 0.014 0.000 2.104 75 D HA -0.123 4.519 4.640 0.003 0.000 0.194 75 D C 2.211 178.454 176.300 -0.095 0.000 0.994 75 D CA 1.321 55.273 54.000 -0.081 0.000 0.830 75 D CB -0.450 40.236 40.800 -0.190 0.000 0.959 75 D HN 0.526 nan 8.370 nan 0.000 0.452 76 H N 0.141 119.255 119.070 0.073 0.000 2.357 76 H HA -0.057 4.501 4.556 0.004 0.000 0.301 76 H C 2.371 177.632 175.328 -0.112 0.000 1.082 76 H CA 1.048 57.095 56.048 -0.003 0.000 1.342 76 H CB -0.301 29.497 29.762 0.061 0.000 1.389 76 H HN 0.207 nan 8.280 nan 0.000 0.511 77 L N 0.119 121.376 121.223 0.057 0.000 2.156 77 L HA -0.009 4.333 4.340 0.003 0.000 0.208 77 L C 1.619 178.480 176.870 -0.015 0.000 1.095 77 L CA 1.629 56.446 54.840 -0.038 0.000 0.770 77 L CB -0.425 41.684 42.059 0.082 0.000 0.914 77 L HN -0.175 nan 8.230 nan 0.000 0.439 78 D N 0.461 120.864 120.400 0.006 0.000 2.117 78 D HA -0.157 4.485 4.640 0.003 0.000 0.197 78 D C 2.164 178.449 176.300 -0.026 0.000 0.987 78 D CA 2.014 56.010 54.000 -0.008 0.000 0.829 78 D CB -0.406 40.389 40.800 -0.008 0.000 0.961 78 D HN 0.432 nan 8.370 nan 0.000 0.460 79 T N 0.727 115.262 114.554 -0.031 0.000 2.746 79 T HA -0.116 4.236 4.350 0.003 0.000 0.267 79 T C 2.117 176.777 174.700 -0.066 0.000 1.039 79 T CA 0.999 63.072 62.100 -0.044 0.000 1.142 79 T CB -0.136 68.714 68.868 -0.030 0.000 0.866 79 T HN 0.166 nan 8.240 nan 0.000 0.444 80 M N 0.849 120.404 119.600 -0.075 0.000 2.132 80 M HA -0.006 4.476 4.480 0.003 0.000 0.263 80 M C 2.872 179.138 176.300 -0.056 0.000 1.065 80 M CA 1.468 56.717 55.300 -0.085 0.000 1.122 80 M CB -0.504 32.048 32.600 -0.079 0.000 1.365 80 M HN 0.293 nan 8.290 nan 0.000 0.411 81 A N 0.575 123.372 122.820 -0.039 0.000 1.902 81 A HA -0.183 4.139 4.320 0.003 0.000 0.217 81 A C 1.940 179.506 177.584 -0.030 0.000 1.181 81 A CA 1.792 53.815 52.037 -0.023 0.000 0.623 81 A CB -0.713 18.280 19.000 -0.012 0.000 0.818 81 A HN 0.538 nan 8.150 nan 0.000 0.443 82 E N -1.084 119.094 120.200 -0.036 0.000 2.106 82 E HA -0.208 4.145 4.350 0.003 0.000 0.192 82 E C 2.268 178.837 176.600 -0.050 0.000 0.984 82 E CA 1.179 57.556 56.400 -0.038 0.000 0.806 82 E CB -0.112 29.565 29.700 -0.037 0.000 0.750 82 E HN 0.477 nan 8.360 nan 0.000 0.458 83 R N 1.232 121.692 120.500 -0.068 0.000 2.092 83 R HA -0.064 4.278 4.340 0.003 0.000 0.231 83 R C 2.000 178.259 176.300 -0.069 0.000 1.119 83 R CA 1.515 57.565 56.100 -0.084 0.000 0.970 83 R CB -0.568 29.654 30.300 -0.130 0.000 0.864 83 R HN 0.133 nan 8.270 nan 0.000 0.440 84 A N -0.289 122.499 122.820 -0.052 0.000 1.902 84 A HA -0.092 4.231 4.320 0.003 0.000 0.217 84 A C 2.254 179.819 177.584 -0.032 0.000 1.181 84 A CA 1.766 53.782 52.037 -0.034 0.000 0.623 84 A CB -0.618 18.372 19.000 -0.017 0.000 0.818 84 A HN 0.188 nan 8.150 nan 0.000 0.443 85 V N -0.229 119.667 119.914 -0.031 0.000 2.453 85 V HA -0.280 3.842 4.120 0.003 0.000 0.247 85 V C 2.534 178.605 176.094 -0.039 0.000 1.048 85 V CA 2.074 64.357 62.300 -0.028 0.000 1.049 85 V CB -0.920 30.890 31.823 -0.022 0.000 0.672 85 V HN 0.639 nan 8.190 nan 0.000 0.457 86 Q N -0.167 119.604 119.800 -0.048 0.000 2.181 86 Q HA -0.110 4.232 4.340 0.003 0.000 0.205 86 Q C 1.934 177.894 176.000 -0.067 0.000 0.980 86 Q CA 1.353 57.121 55.803 -0.059 0.000 0.862 86 Q CB -0.183 28.517 28.738 -0.063 0.000 0.905 86 Q HN 0.543 nan 8.270 nan 0.000 0.429 87 L N -1.056 120.131 121.223 -0.060 0.000 2.591 87 L HA 0.178 4.520 4.340 0.003 0.000 0.228 87 L C 0.990 177.829 176.870 -0.052 0.000 1.133 87 L CA 0.359 55.163 54.840 -0.060 0.000 0.880 87 L CB 0.097 42.125 42.059 -0.052 0.000 1.033 87 L HN 0.423 nan 8.230 nan 0.000 0.450 88 G N -0.394 108.378 108.800 -0.047 0.000 2.159 88 G HA2 -0.196 3.766 3.960 0.003 0.000 0.227 88 G HA3 -0.196 3.766 3.960 0.003 0.000 0.227 88 G C 0.457 175.347 174.900 -0.016 0.000 0.986 88 G CA -0.250 44.829 45.100 -0.034 0.000 0.651 88 G HN 0.499 nan 8.290 nan 0.000 0.523 89 G N -1.237 107.553 108.800 -0.016 0.000 2.535 89 G HA2 0.659 4.621 3.960 0.003 0.000 0.303 89 G HA3 0.659 4.621 3.960 0.003 0.000 0.303 89 G C -0.255 174.643 174.900 -0.004 0.000 1.237 89 G CA -0.076 45.020 45.100 -0.007 0.000 0.986 89 G HN 0.899 nan 8.290 nan 0.000 0.494 90 V N 0.651 120.566 119.914 0.001 0.000 2.398 90 V HA 0.566 4.688 4.120 0.003 0.000 0.286 90 V C 0.683 176.779 176.094 0.004 0.000 1.026 90 V CA -0.763 61.539 62.300 0.003 0.000 0.868 90 V CB 0.987 32.815 31.823 0.007 0.000 0.982 90 V HN 0.982 nan 8.190 nan 0.000 0.443 91 A N 6.668 129.490 122.820 0.003 0.000 2.409 91 A HA 0.684 5.006 4.320 0.003 0.000 0.267 91 A C -0.420 177.170 177.584 0.010 0.000 1.127 91 A CA -0.201 51.839 52.037 0.005 0.000 0.795 91 A CB -0.046 18.954 19.000 0.001 0.000 1.061 91 A HN 0.819 nan 8.150 nan 0.000 0.502 92 L N 3.096 124.327 121.223 0.014 0.000 2.280 92 L HA 0.602 4.944 4.340 0.003 0.000 0.287 92 L C 0.956 177.839 176.870 0.022 0.000 1.023 92 L CA -0.097 54.753 54.840 0.017 0.000 0.819 92 L CB 1.800 43.870 42.059 0.018 0.000 1.212 92 L HN 0.856 nan 8.230 nan 0.000 0.420 93 G N 0.711 109.525 108.800 0.023 0.000 4.658 93 G HA2 0.129 4.091 3.960 0.003 0.000 0.279 93 G HA3 0.129 4.091 3.960 0.003 0.000 0.279 93 G C 0.210 175.127 174.900 0.029 0.000 0.997 93 G CA -0.015 45.102 45.100 0.029 0.000 0.765 93 G HN 0.510 nan 8.290 nan 0.000 0.442 94 T N -3.026 111.544 114.554 0.026 0.000 2.874 94 T HA 0.388 4.740 4.350 0.003 0.000 0.281 94 T C 1.593 176.310 174.700 0.029 0.000 0.994 94 T CA 0.390 62.506 62.100 0.026 0.000 1.015 94 T CB 1.615 70.497 68.868 0.023 0.000 1.028 94 T HN -0.141 nan 8.240 nan 0.000 0.523 95 T N 1.503 116.076 114.554 0.030 0.000 2.699 95 T HA -0.173 4.179 4.350 0.003 0.000 0.268 95 T C 2.036 176.754 174.700 0.030 0.000 1.036 95 T CA 1.907 64.026 62.100 0.032 0.000 1.147 95 T CB -0.417 68.472 68.868 0.034 0.000 0.862 95 T HN 0.660 nan 8.240 nan 0.000 0.446 96 Q N 0.400 120.216 119.800 0.026 0.000 2.124 96 Q HA -0.007 4.335 4.340 0.003 0.000 0.202 96 Q C 2.508 178.521 176.000 0.023 0.000 0.977 96 Q CA 0.893 56.710 55.803 0.024 0.000 0.850 96 Q CB -0.720 28.031 28.738 0.021 0.000 0.901 96 Q HN 0.358 nan 8.270 nan 0.000 0.429 97 V N 0.471 120.399 119.914 0.023 0.000 2.307 97 V HA -0.223 3.900 4.120 0.003 0.000 0.245 97 V C 1.974 178.082 176.094 0.025 0.000 1.045 97 V CA 1.287 63.600 62.300 0.022 0.000 1.024 97 V CB -0.525 31.311 31.823 0.022 0.000 0.651 97 V HN 0.342 nan 8.190 nan 0.000 0.449 98 I N 0.789 121.376 120.570 0.028 0.000 2.163 98 I HA -0.262 3.910 4.170 0.003 0.000 0.243 98 I C 2.423 178.557 176.117 0.028 0.000 1.085 98 I CA 1.801 63.119 61.300 0.030 0.000 1.347 98 I CB -1.759 36.261 38.000 0.033 0.000 1.044 98 I HN 0.493 nan 8.210 nan 0.000 0.408 99 N N 0.594 119.311 118.700 0.029 0.000 2.104 99 N HA -0.207 4.535 4.740 0.003 0.000 0.190 99 N C 2.054 177.579 175.510 0.025 0.000 1.024 99 N CA 1.829 54.896 53.050 0.029 0.000 0.853 99 N CB 0.173 38.678 38.487 0.030 0.000 1.008 99 N HN 0.287 nan 8.380 nan 0.000 0.424 100 S N -0.073 115.641 115.700 0.022 0.000 2.383 100 S HA 0.007 4.480 4.470 0.003 0.000 0.227 100 S C 1.527 176.138 174.600 0.018 0.000 1.026 100 S CA 0.903 59.115 58.200 0.019 0.000 0.981 100 S CB 0.070 63.281 63.200 0.018 0.000 0.818 100 S HN 0.240 nan 8.310 nan 0.000 0.472 101 K N 0.751 121.162 120.400 0.019 0.000 2.391 101 K HA 0.231 4.553 4.320 0.003 0.000 0.197 101 K C 0.711 177.321 176.600 0.016 0.000 1.087 101 K CA 0.089 56.386 56.287 0.017 0.000 1.012 101 K CB -0.498 32.012 32.500 0.017 0.000 0.925 101 K HN 0.333 nan 8.250 nan 0.000 0.547 102 T N 3.785 118.351 114.554 0.019 0.000 2.928 102 T HA 0.064 4.416 4.350 0.003 0.000 0.305 102 T C -1.679 173.029 174.700 0.013 0.000 1.035 102 T CA -0.968 61.143 62.100 0.018 0.000 1.145 102 T CB 0.762 69.642 68.868 0.021 0.000 0.963 102 T HN 0.007 nan 8.240 nan 0.000 0.545 103 P HA 0.217 nan 4.420 nan 0.000 0.255 103 P C -0.116 177.188 177.300 0.007 0.000 1.248 103 P CA 0.110 63.212 63.100 0.004 0.000 0.807 103 P CB 0.201 31.898 31.700 -0.004 0.000 1.150 104 L N 0.703 121.933 121.223 0.011 0.000 2.292 104 L HA 0.321 4.663 4.340 0.003 0.000 0.284 104 L C 0.942 177.835 176.870 0.038 0.000 1.065 104 L CA -0.900 53.953 54.840 0.021 0.000 0.806 104 L CB 1.028 43.097 42.059 0.017 0.000 1.175 104 L HN -0.135 nan 8.230 nan 0.000 0.431 105 K N 2.319 122.743 120.400 0.041 0.000 2.489 105 K HA 0.002 4.324 4.320 0.003 0.000 0.278 105 K C 0.319 176.959 176.600 0.066 0.000 1.000 105 K CA -0.080 56.231 56.287 0.040 0.000 1.012 105 K CB 0.702 33.217 32.500 0.025 0.000 0.903 105 K HN 0.584 nan 8.250 nan 0.000 0.485 106 S N 3.523 119.257 115.700 0.057 0.000 2.626 106 S HA -0.155 4.317 4.470 0.003 0.000 0.303 106 S C -0.642 174.017 174.600 0.099 0.000 1.256 106 S CA -0.120 58.129 58.200 0.082 0.000 1.069 106 S CB -0.071 63.162 63.200 0.055 0.000 0.807 106 S HN 0.448 nan 8.310 nan 0.000 0.500 107 Y N 7.338 127.657 120.300 0.031 0.000 2.377 107 Y HA 0.359 4.911 4.550 0.004 0.000 0.330 107 Y C -1.638 174.280 175.900 0.029 0.000 1.108 107 Y CA -1.858 56.264 58.100 0.037 0.000 1.308 107 Y CB 0.590 39.084 38.460 0.057 0.000 1.216 107 Y HN 0.531 nan 8.280 nan 0.000 0.518 108 P HA 0.054 nan 4.420 nan 0.000 0.271 108 P C -0.134 177.139 177.300 -0.046 0.000 1.216 108 P CA 0.164 63.134 63.100 -0.216 0.000 0.776 108 P CB 1.227 32.730 31.700 -0.328 0.000 0.881 109 L N 1.432 122.665 121.223 0.017 0.000 2.640 109 L HA 0.082 4.425 4.340 0.003 0.000 0.230 109 L C 1.039 177.916 176.870 0.013 0.000 1.123 109 L CA 0.451 55.340 54.840 0.081 0.000 0.900 109 L CB -0.252 41.863 42.059 0.093 0.000 1.146 109 L HN 0.395 nan 8.230 nan 0.000 0.484 110 D N 0.357 120.722 120.400 -0.058 0.000 2.479 110 D HA 0.103 4.745 4.640 0.003 0.000 0.218 110 D C 0.499 176.701 176.300 -0.162 0.000 1.177 110 D CA -0.229 53.735 54.000 -0.061 0.000 0.830 110 D CB -0.099 40.697 40.800 -0.007 0.000 1.014 110 D HN 0.329 nan 8.370 nan 0.000 0.503 111 I N -2.729 117.660 120.570 -0.302 0.000 2.664 111 I HA 0.559 4.731 4.170 0.003 0.000 0.308 111 I C 0.065 175.875 176.117 -0.511 0.000 0.984 111 I CA -0.765 60.317 61.300 -0.364 0.000 1.213 111 I CB 1.525 39.257 38.000 -0.447 0.000 1.379 111 I HN -0.273 nan 8.210 nan 0.000 0.501 112 H N 1.028 120.128 119.070 0.049 0.000 2.998 112 H HA 0.270 4.828 4.556 0.003 0.000 0.223 112 H C -0.109 175.371 175.328 0.253 0.000 0.906 112 H CA -0.375 55.809 56.048 0.228 0.000 1.014 112 H CB 0.255 30.093 29.762 0.125 0.000 1.389 112 H HN 0.606 nan 8.280 nan 0.000 0.467 113 N N 1.363 120.203 118.700 0.232 0.000 2.458 113 N HA -0.027 4.715 4.740 0.003 0.000 0.258 113 N C 0.895 176.550 175.510 0.241 0.000 1.219 113 N CA -0.107 53.054 53.050 0.184 0.000 0.902 113 N CB 1.919 40.464 38.487 0.098 0.000 1.076 113 N HN -0.048 nan 8.380 nan 0.000 0.455 114 V N 1.819 121.862 119.914 0.215 0.000 2.324 114 V HA -0.294 3.828 4.120 0.003 0.000 0.250 114 V C 2.248 178.437 176.094 0.158 0.000 1.060 114 V CA 1.655 64.077 62.300 0.202 0.000 1.042 114 V CB -0.429 31.482 31.823 0.146 0.000 0.650 114 V HN 0.705 nan 8.190 nan 0.000 0.450 115 Q N -0.515 119.348 119.800 0.105 0.000 2.084 115 Q HA -0.199 4.143 4.340 0.003 0.000 0.202 115 Q C 2.087 178.124 176.000 0.061 0.000 0.978 115 Q CA 1.673 57.517 55.803 0.069 0.000 0.844 115 Q CB -0.583 28.182 28.738 0.046 0.000 0.898 115 Q HN 0.657 nan 8.270 nan 0.000 0.426 116 D N -0.249 120.176 120.400 0.042 0.000 2.097 116 D HA -0.139 4.503 4.640 0.003 0.000 0.195 116 D C 1.911 178.194 176.300 -0.028 0.000 0.989 116 D CA 1.195 55.177 54.000 -0.031 0.000 0.827 116 D CB -0.365 40.371 40.800 -0.108 0.000 0.966 116 D HN 0.441 nan 8.370 nan 0.000 0.456 117 H N 0.095 119.211 119.070 0.076 0.000 2.353 117 H HA 0.017 4.575 4.556 0.004 0.000 0.300 117 H C 2.285 177.691 175.328 0.130 0.000 1.090 117 H CA 0.762 56.898 56.048 0.147 0.000 1.327 117 H CB -0.121 29.741 29.762 0.166 0.000 1.383 117 H HN 0.036 nan 8.280 nan 0.000 0.508 118 L N 0.420 121.761 121.223 0.196 0.000 2.042 118 L HA -0.232 4.110 4.340 0.003 0.000 0.210 118 L C 2.203 179.133 176.870 0.099 0.000 1.076 118 L CA 1.499 56.406 54.840 0.113 0.000 0.749 118 L CB -0.282 41.815 42.059 0.064 0.000 0.893 118 L HN 0.266 nan 8.230 nan 0.000 0.432 119 K N -0.547 119.901 120.400 0.079 0.000 2.057 119 K HA -0.146 4.176 4.320 0.003 0.000 0.206 119 K C 2.100 178.743 176.600 0.072 0.000 1.050 119 K CA 1.031 57.353 56.287 0.058 0.000 0.935 119 K CB -0.058 32.458 32.500 0.027 0.000 0.715 119 K HN 0.217 nan 8.250 nan 0.000 0.439 120 E N 1.023 121.268 120.200 0.074 0.000 2.072 120 E HA -0.142 4.211 4.350 0.003 0.000 0.191 120 E C 2.142 178.896 176.600 0.256 0.000 0.985 120 E CA 0.966 57.417 56.400 0.086 0.000 0.801 120 E CB -0.162 29.482 29.700 -0.094 0.000 0.750 120 E HN 0.298 nan 8.360 nan 0.000 0.452 121 L N 0.550 121.962 121.223 0.315 0.000 2.056 121 L HA -0.140 4.203 4.340 0.003 0.000 0.207 121 L C 2.577 179.600 176.870 0.255 0.000 1.078 121 L CA 1.100 56.130 54.840 0.317 0.000 0.749 121 L CB -0.540 41.631 42.059 0.186 0.000 0.901 121 L HN 0.056 nan 8.230 nan 0.000 0.433 122 A N -0.114 122.795 122.820 0.149 0.000 1.908 122 A HA -0.259 4.063 4.320 0.003 0.000 0.218 122 A C 1.925 179.600 177.584 0.151 0.000 1.181 122 A CA 2.139 54.252 52.037 0.127 0.000 0.627 122 A CB -0.554 18.499 19.000 0.088 0.000 0.818 122 A HN 0.358 nan 8.150 nan 0.000 0.445 123 D N -0.648 119.831 120.400 0.132 0.000 2.097 123 D HA -0.110 4.532 4.640 0.003 0.000 0.195 123 D C 2.253 178.620 176.300 0.112 0.000 0.989 123 D CA 1.261 55.322 54.000 0.102 0.000 0.827 123 D CB -0.275 40.568 40.800 0.073 0.000 0.966 123 D HN 0.472 nan 8.370 nan 0.000 0.456 124 R N -0.824 119.770 120.500 0.158 0.000 2.090 124 R HA -0.053 4.289 4.340 0.003 0.000 0.228 124 R C 2.293 178.630 176.300 0.062 0.000 1.110 124 R CA 0.567 56.734 56.100 0.112 0.000 0.973 124 R CB -0.280 30.109 30.300 0.149 0.000 0.869 124 R HN 0.238 nan 8.270 nan 0.000 0.440 125 Y N 0.669 120.971 120.300 0.004 0.000 2.224 125 Y HA -0.169 4.383 4.550 0.003 0.000 0.289 125 Y C 2.439 178.313 175.900 -0.043 0.000 1.146 125 Y CA 1.327 59.407 58.100 -0.035 0.000 1.182 125 Y CB -0.332 38.130 38.460 0.002 0.000 0.983 125 Y HN 0.117 nan 8.280 nan 0.000 0.524 126 A N -0.836 122.063 122.820 0.132 0.000 1.930 126 A HA -0.116 4.206 4.320 0.003 0.000 0.217 126 A C 2.392 179.982 177.584 0.009 0.000 1.175 126 A CA 1.661 53.735 52.037 0.062 0.000 0.627 126 A CB -1.115 17.924 19.000 0.064 0.000 0.815 126 A HN 0.231 nan 8.150 nan 0.000 0.443 127 V N -0.260 119.655 119.914 0.001 0.000 2.295 127 V HA -0.247 3.875 4.120 0.003 0.000 0.246 127 V C 2.588 178.645 176.094 -0.063 0.000 1.049 127 V CA 2.148 64.433 62.300 -0.025 0.000 1.024 127 V CB -0.818 30.993 31.823 -0.020 0.000 0.648 127 V HN 0.385 nan 8.190 nan 0.000 0.447 128 V N 0.222 120.066 119.914 -0.118 0.000 2.307 128 V HA -0.220 3.902 4.120 0.003 0.000 0.245 128 V C 2.712 178.720 176.094 -0.143 0.000 1.045 128 V CA 1.920 64.111 62.300 -0.182 0.000 1.024 128 V CB -1.258 30.325 31.823 -0.400 0.000 0.651 128 V HN 0.544 nan 8.190 nan 0.000 0.449 129 A N 0.764 123.507 122.820 -0.128 0.000 1.883 129 A HA -0.260 4.062 4.320 0.003 0.000 0.217 129 A C 2.068 179.614 177.584 -0.064 0.000 1.186 129 A CA 2.291 54.274 52.037 -0.089 0.000 0.624 129 A CB -0.752 18.222 19.000 -0.043 0.000 0.822 129 A HN 0.595 nan 8.150 nan 0.000 0.444 130 N N -0.182 118.489 118.700 -0.048 0.000 2.244 130 N HA -0.128 4.614 4.740 0.003 0.000 0.183 130 N C 1.426 176.903 175.510 -0.055 0.000 1.016 130 N CA 1.616 54.641 53.050 -0.042 0.000 0.866 130 N CB -0.476 37.995 38.487 -0.027 0.000 0.980 130 N HN 0.679 nan 8.380 nan 0.000 0.430 131 D N 0.241 120.604 120.400 -0.062 0.000 2.123 131 D HA -0.061 4.581 4.640 0.003 0.000 0.200 131 D C 1.848 178.077 176.300 -0.118 0.000 0.976 131 D CA 0.377 54.331 54.000 -0.077 0.000 0.831 131 D CB 0.026 40.785 40.800 -0.068 0.000 0.974 131 D HN -0.063 nan 8.370 nan 0.000 0.469 132 V N 0.223 120.072 119.914 -0.109 0.000 2.626 132 V HA -0.131 3.991 4.120 0.003 0.000 0.252 132 V C 2.366 178.368 176.094 -0.154 0.000 1.067 132 V CA 1.648 63.844 62.300 -0.173 0.000 1.081 132 V CB -0.432 31.381 31.823 -0.017 0.000 0.686 132 V HN 0.173 nan 8.190 nan 0.000 0.468 133 R N -0.283 120.162 120.500 -0.092 0.000 2.092 133 R HA -0.144 4.198 4.340 0.003 0.000 0.231 133 R C 2.349 178.611 176.300 -0.062 0.000 1.119 133 R CA 1.746 57.808 56.100 -0.064 0.000 0.970 133 R CB -0.124 30.144 30.300 -0.053 0.000 0.864 133 R HN 0.482 nan 8.270 nan 0.000 0.440 134 K N -0.431 119.923 120.400 -0.077 0.000 2.217 134 K HA -0.005 4.317 4.320 0.003 0.000 0.202 134 K C 1.920 178.472 176.600 -0.081 0.000 1.051 134 K CA 0.992 57.240 56.287 -0.065 0.000 0.952 134 K CB 0.037 32.501 32.500 -0.060 0.000 0.736 134 K HN 0.158 nan 8.250 nan 0.000 0.453 135 A N 1.431 124.150 122.820 -0.168 0.000 2.019 135 A HA -0.137 4.185 4.320 0.003 0.000 0.219 135 A C 2.029 179.603 177.584 -0.016 0.000 1.164 135 A CA 1.118 53.002 52.037 -0.254 0.000 0.644 135 A CB -0.585 17.964 19.000 -0.752 0.000 0.805 135 A HN 0.170 nan 8.150 nan 0.000 0.449 136 I N -0.245 120.354 120.570 0.049 0.000 2.118 136 I HA -0.268 3.904 4.170 0.003 0.000 0.241 136 I C 2.622 178.805 176.117 0.110 0.000 1.070 136 I CA 1.500 62.903 61.300 0.171 0.000 1.327 136 I CB -0.552 37.499 38.000 0.085 0.000 1.034 136 I HN 0.390 nan 8.210 nan 0.000 0.405 137 G N -0.254 108.574 108.800 0.047 0.000 2.511 137 G HA2 -0.127 3.835 3.960 0.003 0.000 0.217 137 G HA3 -0.127 3.835 3.960 0.003 0.000 0.217 137 G C 1.460 176.380 174.900 0.034 0.000 1.133 137 G CA 0.216 45.334 45.100 0.030 0.000 0.792 137 G HN 0.431 nan 8.290 nan 0.000 0.539 138 E N 0.422 120.647 120.200 0.041 0.000 2.216 138 E HA 0.214 4.566 4.350 0.003 0.000 0.192 138 E C 1.543 178.188 176.600 0.074 0.000 0.988 138 E CA 0.053 56.477 56.400 0.041 0.000 0.834 138 E CB 0.106 29.818 29.700 0.020 0.000 0.772 138 E HN 0.353 nan 8.360 nan 0.000 0.479 139 A N 1.716 124.615 122.820 0.131 0.000 2.520 139 A HA -0.027 4.295 4.320 0.003 0.000 0.245 139 A C 0.666 178.280 177.584 0.050 0.000 1.072 139 A CA 0.156 52.272 52.037 0.132 0.000 0.761 139 A CB 0.274 19.365 19.000 0.152 0.000 1.004 139 A HN 0.086 nan 8.150 nan 0.000 0.499 140 K N 0.880 121.297 120.400 0.028 0.000 2.426 140 K HA 0.033 4.355 4.320 0.003 0.000 0.193 140 K C -0.354 176.237 176.600 -0.014 0.000 1.028 140 K CA 0.696 56.987 56.287 0.006 0.000 1.047 140 K CB 0.169 32.672 32.500 0.006 0.000 0.821 140 K HN 0.822 nan 8.250 nan 0.000 0.513 141 D N 0.084 120.466 120.400 -0.030 0.000 2.649 141 D HA 0.098 4.740 4.640 0.003 0.000 0.249 141 D C 0.077 176.337 176.300 -0.068 0.000 1.112 141 D CA -0.401 53.569 54.000 -0.051 0.000 0.850 141 D CB 1.783 42.542 40.800 -0.069 0.000 1.399 141 D HN -0.160 nan 8.370 nan 0.000 0.503 142 E N 1.344 121.509 120.200 -0.058 0.000 2.106 142 E HA -0.111 4.241 4.350 0.003 0.000 0.192 142 E C 0.832 177.381 176.600 -0.085 0.000 0.984 142 E CA 1.047 57.412 56.400 -0.058 0.000 0.806 142 E CB 0.178 29.852 29.700 -0.043 0.000 0.750 142 E HN 0.499 nan 8.360 nan 0.000 0.458 143 D N -0.285 120.057 120.400 -0.097 0.000 2.097 143 D HA -0.117 4.525 4.640 0.003 0.000 0.195 143 D C 1.874 178.062 176.300 -0.187 0.000 0.989 143 D CA 1.438 55.368 54.000 -0.117 0.000 0.827 143 D CB -0.450 40.287 40.800 -0.105 0.000 0.966 143 D HN 0.127 nan 8.370 nan 0.000 0.456 144 T N 0.559 114.970 114.554 -0.238 0.000 2.777 144 T HA -0.059 4.293 4.350 0.003 0.000 0.266 144 T C 1.992 176.376 174.700 -0.526 0.000 1.040 144 T CA 1.317 63.151 62.100 -0.443 0.000 1.141 144 T CB -0.245 68.396 68.868 -0.379 0.000 0.868 144 T HN 0.181 nan 8.240 nan 0.000 0.444 145 A N 1.420 124.095 122.820 -0.241 0.000 1.972 145 A HA -0.148 4.174 4.320 0.003 0.000 0.219 145 A C 2.056 179.590 177.584 -0.082 0.000 1.169 145 A CA 2.034 54.019 52.037 -0.087 0.000 0.635 145 A CB -0.694 18.297 19.000 -0.015 0.000 0.810 145 A HN 0.525 nan 8.150 nan 0.000 0.446 146 D N -0.341 119.989 120.400 -0.117 0.000 2.123 146 D HA -0.072 4.570 4.640 0.003 0.000 0.200 146 D C 1.726 177.971 176.300 -0.091 0.000 0.976 146 D CA 1.121 55.073 54.000 -0.079 0.000 0.831 146 D CB -0.190 40.566 40.800 -0.073 0.000 0.974 146 D HN 0.462 nan 8.370 nan 0.000 0.469 147 I N -0.180 120.281 120.570 -0.181 0.000 2.163 147 I HA -0.259 3.913 4.170 0.003 0.000 0.243 147 I C 1.685 177.751 176.117 -0.085 0.000 1.085 147 I CA 0.705 61.902 61.300 -0.173 0.000 1.347 147 I CB -0.299 37.517 38.000 -0.307 0.000 1.044 147 I HN 0.048 nan 8.210 nan 0.000 0.408 148 F N 0.796 120.689 119.950 -0.096 0.000 2.234 148 F HA -0.152 4.377 4.527 0.003 0.000 0.299 148 F C 2.695 178.430 175.800 -0.108 0.000 1.087 148 F CA 1.170 59.100 58.000 -0.116 0.000 1.340 148 F CB -1.720 37.227 39.000 -0.089 0.000 1.031 148 F HN 0.034 nan 8.300 nan 0.000 0.500 149 T N -0.165 114.443 114.554 0.089 0.000 2.812 149 T HA -0.068 4.284 4.350 0.003 0.000 0.264 149 T C 2.363 177.046 174.700 -0.027 0.000 1.042 149 T CA 1.190 63.301 62.100 0.018 0.000 1.140 149 T CB -0.575 68.296 68.868 0.005 0.000 0.870 149 T HN 0.243 nan 8.240 nan 0.000 0.445 150 A N 1.593 124.400 122.820 -0.021 0.000 1.908 150 A HA 0.102 4.424 4.320 0.003 0.000 0.218 150 A C 2.623 180.097 177.584 -0.184 0.000 1.181 150 A CA 1.917 53.946 52.037 -0.014 0.000 0.627 150 A CB -1.111 17.942 19.000 0.089 0.000 0.818 150 A HN 0.504 nan 8.150 nan 0.000 0.445 151 A N -0.932 121.685 122.820 -0.339 0.000 1.873 151 A HA -0.086 4.236 4.320 0.003 0.000 0.215 151 A C 2.497 179.895 177.584 -0.312 0.000 1.186 151 A CA 2.140 53.772 52.037 -0.676 0.000 0.616 151 A CB -1.042 17.751 19.000 -0.345 0.000 0.823 151 A HN 0.601 nan 8.150 nan 0.000 0.442 152 S N -0.638 114.976 115.700 -0.142 0.000 2.383 152 S HA -0.205 4.267 4.470 0.003 0.000 0.229 152 S C 2.184 176.681 174.600 -0.171 0.000 1.030 152 S CA 1.572 59.703 58.200 -0.116 0.000 1.002 152 S CB -0.364 62.799 63.200 -0.062 0.000 0.829 152 S HN 0.596 nan 8.310 nan 0.000 0.467 153 R N 0.418 120.816 120.500 -0.170 0.000 2.081 153 R HA -0.057 4.285 4.340 0.003 0.000 0.235 153 R C 2.004 178.130 176.300 -0.290 0.000 1.131 153 R CA 1.684 57.679 56.100 -0.174 0.000 0.960 153 R CB -0.374 29.856 30.300 -0.115 0.000 0.856 153 R HN 0.422 nan 8.270 nan 0.000 0.436 154 D N 0.276 120.439 120.400 -0.394 0.000 2.097 154 D HA -0.103 4.539 4.640 0.003 0.000 0.197 154 D C 1.902 177.554 176.300 -1.080 0.000 0.984 154 D CA 0.758 54.288 54.000 -0.784 0.000 0.826 154 D CB -0.025 40.414 40.800 -0.602 0.000 0.973 154 D HN 0.025 nan 8.370 nan 0.000 0.460 155 L N 1.135 121.990 121.223 -0.613 0.000 2.083 155 L HA -0.164 4.178 4.340 0.003 0.000 0.209 155 L C 1.653 178.373 176.870 -0.250 0.000 1.083 155 L CA 1.612 56.219 54.840 -0.387 0.000 0.752 155 L CB -0.822 41.098 42.059 -0.233 0.000 0.899 155 L HN 0.002 nan 8.230 nan 0.000 0.433 156 D N -0.543 119.723 120.400 -0.223 0.000 2.144 156 D HA -0.181 4.461 4.640 0.003 0.000 0.200 156 D C 2.170 178.425 176.300 -0.074 0.000 0.978 156 D CA 0.894 54.827 54.000 -0.112 0.000 0.833 156 D CB 0.087 40.826 40.800 -0.102 0.000 0.961 156 D HN 0.237 nan 8.370 nan 0.000 0.470 157 K N -0.199 120.078 120.400 -0.203 0.000 2.057 157 K HA -0.119 4.203 4.320 0.003 0.000 0.206 157 K C 1.846 178.347 176.600 -0.164 0.000 1.050 157 K CA 0.849 57.057 56.287 -0.132 0.000 0.935 157 K CB -0.081 32.244 32.500 -0.292 0.000 0.715 157 K HN -0.025 nan 8.250 nan 0.000 0.439 158 F N 1.247 120.950 119.950 -0.412 0.000 2.186 158 F HA -0.132 4.397 4.527 0.003 0.000 0.299 158 F C 2.157 177.779 175.800 -0.296 0.000 1.090 158 F CA 0.455 58.034 58.000 -0.702 0.000 1.307 158 F CB -1.153 37.186 39.000 -1.101 0.000 1.019 158 F HN 0.077 nan 8.300 nan 0.000 0.489 159 L N -0.462 120.810 121.223 0.083 0.000 2.046 159 L HA -0.189 4.153 4.340 0.003 0.000 0.208 159 L C 2.281 179.268 176.870 0.195 0.000 1.077 159 L CA 1.692 56.605 54.840 0.120 0.000 0.747 159 L CB -1.120 41.020 42.059 0.134 0.000 0.896 159 L HN 0.293 nan 8.230 nan 0.000 0.432 160 W N -0.282 121.048 121.300 0.050 0.000 2.335 160 W HA -0.250 4.412 4.660 0.004 0.000 0.311 160 W C 2.137 178.826 176.519 0.283 0.000 1.213 160 W CA 1.524 58.939 57.345 0.117 0.000 1.274 160 W CB -0.751 28.752 29.460 0.072 0.000 1.148 160 W HN 0.168 nan 8.180 nan 0.000 0.498 161 F N 0.689 120.498 119.950 -0.235 0.000 2.134 161 F HA -0.177 4.352 4.527 0.003 0.000 0.299 161 F C 2.379 178.092 175.800 -0.145 0.000 1.097 161 F CA 1.415 59.212 58.000 -0.338 0.000 1.264 161 F CB -1.428 37.565 39.000 -0.012 0.000 1.001 161 F HN -0.106 nan 8.300 nan 0.000 0.479 162 I N -0.162 120.509 120.570 0.168 0.000 2.142 162 I HA -0.290 3.882 4.170 0.003 0.000 0.240 162 I C 2.291 178.431 176.117 0.037 0.000 1.078 162 I CA 1.492 62.827 61.300 0.058 0.000 1.343 162 I CB -0.499 37.489 38.000 -0.019 0.000 1.046 162 I HN 0.124 nan 8.210 nan 0.000 0.405 163 E N 0.316 120.560 120.200 0.073 0.000 2.153 163 E HA -0.164 4.188 4.350 0.003 0.000 0.194 163 E C 2.213 178.850 176.600 0.062 0.000 0.988 163 E CA 1.403 57.853 56.400 0.084 0.000 0.811 163 E CB -0.047 29.735 29.700 0.137 0.000 0.746 163 E HN 0.378 nan 8.360 nan 0.000 0.466 164 S N 0.902 116.616 115.700 0.024 0.000 2.481 164 S HA 0.001 4.473 4.470 0.003 0.000 0.231 164 S C 1.317 175.883 174.600 -0.057 0.000 0.996 164 S CA 0.303 58.493 58.200 -0.016 0.000 0.942 164 S CB 0.005 63.122 63.200 -0.138 0.000 0.768 164 S HN 0.259 nan 8.310 nan 0.000 0.520 165 N N 0.937 119.597 118.700 -0.066 0.000 2.336 165 N HA 0.193 4.935 4.740 0.003 0.000 0.189 165 N C -0.013 175.485 175.510 -0.020 0.000 1.113 165 N CA 0.214 53.225 53.050 -0.064 0.000 0.858 165 N CB 0.288 38.721 38.487 -0.090 0.000 0.970 165 N HN 0.403 nan 8.380 nan 0.000 0.471 166 I N 2.010 122.583 120.570 0.004 0.000 2.416 166 I HA 0.021 4.193 4.170 0.003 0.000 0.288 166 I C 0.903 177.031 176.117 0.019 0.000 1.051 166 I CA -0.127 61.184 61.300 0.019 0.000 1.375 166 I CB 0.756 38.775 38.000 0.032 0.000 1.407 166 I HN -0.090 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.210 120.200 0.017 0.000 2.725 167 E HA 0.000 4.352 4.350 0.003 0.000 0.291 167 E CA 0.000 56.410 56.400 0.016 0.000 0.976 167 E CB 0.000 29.709 29.700 0.014 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440