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 2f06_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXVAKQLS IFLENKSGRL TEVTEVLAKE NINLSALCIA ENADFGILRG DATA SEQUENCE IVSDPDKAYK ALKDNHFAVN ITDVVGISCP NVPGALAKVL GFLSAEGVFI DATA SEQUENCE EYXYSFANNN VANVVIRPSN XDKCIEVLKE KKVDLLAASD LYKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.593 174.600 -0.012 0.000 1.055 -2 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 -2 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 -1 N N 0.391 119.083 118.700 -0.013 0.000 2.296 -1 N HA 0.684 5.423 4.740 -0.001 0.000 0.294 -1 N C 0.203 175.702 175.510 -0.018 0.000 1.033 -1 N CA 0.093 53.132 53.050 -0.018 0.000 0.839 -1 N CB 1.918 40.393 38.487 -0.021 0.000 1.395 -1 N HN 1.206 nan 8.380 nan 0.000 0.479 3 A N 4.120 126.941 122.820 0.003 0.000 2.322 3 A HA 0.917 5.236 4.320 -0.001 0.000 0.327 3 A C -0.510 177.170 177.584 0.160 0.000 1.134 3 A CA -0.833 51.246 52.037 0.071 0.000 0.831 3 A CB 1.486 20.482 19.000 -0.007 0.000 1.288 3 A HN 0.752 nan 8.150 nan 0.000 0.472 4 K N 1.309 121.875 120.400 0.278 0.000 2.253 4 K HA 0.290 4.609 4.320 -0.001 0.000 0.277 4 K C -0.462 176.251 176.600 0.187 0.000 1.053 4 K CA -0.177 56.215 56.287 0.174 0.000 0.892 4 K CB 1.366 33.928 32.500 0.104 0.000 1.102 4 K HN 0.724 nan 8.250 nan 0.000 0.469 5 Q N 4.312 124.215 119.800 0.171 0.000 2.257 5 Q HA 0.273 4.612 4.340 -0.001 0.000 0.255 5 Q C -0.964 175.127 176.000 0.151 0.000 0.920 5 Q CA -0.683 55.239 55.803 0.197 0.000 0.927 5 Q CB 0.871 29.769 28.738 0.266 0.000 1.229 5 Q HN 0.530 nan 8.270 nan 0.000 0.433 6 L N 2.516 123.814 121.223 0.125 0.000 2.331 6 L HA 0.282 4.621 4.340 -0.001 0.000 0.278 6 L C -0.196 176.736 176.870 0.103 0.000 1.106 6 L CA -0.192 54.714 54.840 0.110 0.000 0.824 6 L CB 1.432 43.535 42.059 0.072 0.000 1.142 6 L HN 0.563 nan 8.230 nan 0.000 0.443 7 S N 4.464 120.233 115.700 0.116 0.000 2.566 7 S HA 0.589 5.058 4.470 -0.001 0.000 0.324 7 S C -0.325 174.342 174.600 0.112 0.000 1.081 7 S CA -0.431 57.829 58.200 0.100 0.000 1.105 7 S CB 0.662 63.931 63.200 0.116 0.000 0.981 7 S HN 0.329 nan 8.310 nan 0.000 0.464 8 I N 3.499 124.120 120.570 0.084 0.000 2.362 8 I HA 0.345 4.514 4.170 -0.001 0.000 0.289 8 I C -0.359 175.865 176.117 0.179 0.000 0.994 8 I CA -0.760 60.601 61.300 0.102 0.000 1.158 8 I CB 0.935 38.918 38.000 -0.028 0.000 1.315 8 I HN 0.505 nan 8.210 nan 0.000 0.451 9 F N 8.012 128.010 119.950 0.081 0.000 2.533 9 F HA 0.258 4.784 4.527 -0.002 0.000 0.378 9 F C -0.529 175.339 175.800 0.113 0.000 1.070 9 F CA -0.096 57.946 58.000 0.071 0.000 1.172 9 F CB 0.140 39.146 39.000 0.011 0.000 1.085 9 F HN 0.238 nan 8.300 nan 0.000 0.552 10 L N 7.657 128.694 121.223 -0.310 0.000 2.294 10 L HA 0.312 4.651 4.340 -0.001 0.000 0.283 10 L C 0.681 177.232 176.870 -0.532 0.000 1.015 10 L CA -0.240 54.450 54.840 -0.250 0.000 0.831 10 L CB 1.407 43.422 42.059 -0.075 0.000 1.217 10 L HN 0.612 nan 8.230 nan 0.000 0.420 11 E N 2.181 122.015 120.200 -0.611 0.000 2.474 11 E HA 0.061 4.411 4.350 -0.001 0.000 0.194 11 E C -0.341 176.126 176.600 -0.221 0.000 1.041 11 E CA 0.108 56.084 56.400 -0.706 0.000 0.874 11 E CB 0.248 29.645 29.700 -0.505 0.000 0.914 11 E HN 0.814 nan 8.360 nan 0.000 0.498 12 N N -0.812 117.825 118.700 -0.105 0.000 3.140 12 N HA -0.032 4.707 4.740 -0.001 0.000 0.336 12 N C -0.306 175.197 175.510 -0.012 0.000 1.270 12 N CA -0.625 52.411 53.050 -0.023 0.000 0.820 12 N CB 0.070 38.581 38.487 0.039 0.000 1.876 12 N HN -0.172 nan 8.380 nan 0.000 0.352 13 K N -0.444 119.956 120.400 0.001 0.000 2.354 13 K HA 0.272 4.591 4.320 -0.001 0.000 0.194 13 K C -0.391 176.207 176.600 -0.004 0.000 1.045 13 K CA 0.498 56.785 56.287 -0.000 0.000 1.026 13 K CB 0.265 32.765 32.500 0.000 0.000 0.866 13 K HN 0.565 nan 8.250 nan 0.000 0.530 14 S N 0.323 116.022 115.700 -0.001 0.000 2.434 14 S HA 0.319 4.789 4.470 -0.001 0.000 0.318 14 S C 0.400 175.004 174.600 0.006 0.000 1.062 14 S CA -0.633 57.567 58.200 0.000 0.000 1.116 14 S CB 1.051 64.251 63.200 0.000 0.000 0.977 14 S HN 0.282 nan 8.310 nan 0.000 0.480 15 G N 4.549 113.354 108.800 0.009 0.000 2.465 15 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.310 15 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.310 15 G C 1.238 176.165 174.900 0.045 0.000 0.299 15 G CA -0.061 45.054 45.100 0.024 0.000 1.113 15 G HN 0.741 nan 8.290 nan 0.000 0.469 16 R N 0.688 121.221 120.500 0.056 0.000 2.265 16 R HA -0.289 4.051 4.340 -0.001 0.000 0.256 16 R C 2.481 178.855 176.300 0.124 0.000 1.120 16 R CA 2.036 58.213 56.100 0.128 0.000 0.956 16 R CB -0.889 29.468 30.300 0.095 0.000 0.925 16 R HN 0.630 nan 8.270 nan 0.000 0.448 17 L N 0.773 122.018 121.223 0.036 0.000 2.056 17 L HA -0.104 4.235 4.340 -0.001 0.000 0.207 17 L C 2.114 178.971 176.870 -0.021 0.000 1.078 17 L CA 2.118 56.950 54.840 -0.013 0.000 0.749 17 L CB -0.914 41.132 42.059 -0.022 0.000 0.901 17 L HN 0.130 nan 8.230 nan 0.000 0.433 18 T N -0.588 113.968 114.554 0.002 0.000 2.746 18 T HA -0.228 4.122 4.350 -0.001 0.000 0.267 18 T C 1.735 176.442 174.700 0.011 0.000 1.039 18 T CA 1.617 63.717 62.100 -0.000 0.000 1.142 18 T CB -0.191 68.681 68.868 0.008 0.000 0.866 18 T HN 0.517 nan 8.240 nan 0.000 0.444 19 E N 0.584 120.820 120.200 0.060 0.000 2.051 19 E HA -0.140 4.209 4.350 -0.001 0.000 0.192 19 E C 2.246 178.875 176.600 0.049 0.000 0.991 19 E CA 1.126 57.599 56.400 0.122 0.000 0.799 19 E CB -0.148 29.704 29.700 0.254 0.000 0.748 19 E HN 0.250 nan 8.360 nan 0.000 0.449 20 V N 1.384 121.221 119.914 -0.128 0.000 2.250 20 V HA -0.365 3.754 4.120 -0.001 0.000 0.250 20 V C 2.819 178.781 176.094 -0.219 0.000 1.060 20 V CA 2.587 64.627 62.300 -0.434 0.000 1.030 20 V CB -1.345 30.194 31.823 -0.473 0.000 0.643 20 V HN 0.626 nan 8.190 nan 0.000 0.445 21 T N -1.784 112.692 114.554 -0.130 0.000 2.788 21 T HA -0.231 4.118 4.350 -0.001 0.000 0.268 21 T C 1.653 176.318 174.700 -0.059 0.000 1.044 21 T CA 1.776 63.825 62.100 -0.086 0.000 1.139 21 T CB -0.461 68.371 68.868 -0.060 0.000 0.867 21 T HN 0.614 nan 8.240 nan 0.000 0.454 22 E N 0.710 120.888 120.200 -0.036 0.000 2.072 22 E HA -0.047 4.303 4.350 -0.001 0.000 0.191 22 E C 2.434 179.024 176.600 -0.016 0.000 0.985 22 E CA 1.027 57.418 56.400 -0.015 0.000 0.801 22 E CB -0.334 29.370 29.700 0.007 0.000 0.750 22 E HN 0.337 nan 8.360 nan 0.000 0.452 23 V N 1.663 121.566 119.914 -0.020 0.000 2.287 23 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 23 V C 2.306 178.374 176.094 -0.044 0.000 1.053 23 V CA 1.611 63.900 62.300 -0.019 0.000 1.027 23 V CB -0.446 31.366 31.823 -0.018 0.000 0.646 23 V HN 0.284 nan 8.190 nan 0.000 0.447 24 L N -0.110 121.070 121.223 -0.072 0.000 2.093 24 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 24 L C 2.704 179.549 176.870 -0.041 0.000 1.085 24 L CA 1.504 56.306 54.840 -0.062 0.000 0.755 24 L CB -0.844 41.169 42.059 -0.077 0.000 0.904 24 L HN 0.369 nan 8.230 nan 0.000 0.435 25 A N 0.053 122.852 122.820 -0.036 0.000 1.930 25 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 25 A C 2.395 179.968 177.584 -0.018 0.000 1.175 25 A CA 1.589 53.611 52.037 -0.025 0.000 0.627 25 A CB -0.397 18.590 19.000 -0.022 0.000 0.815 25 A HN 0.303 nan 8.150 nan 0.000 0.443 26 K N -0.407 119.983 120.400 -0.017 0.000 2.283 26 K HA -0.109 4.210 4.320 -0.001 0.000 0.202 26 K C 0.712 177.305 176.600 -0.012 0.000 1.048 26 K CA 1.184 57.465 56.287 -0.011 0.000 0.948 26 K CB 0.035 32.531 32.500 -0.006 0.000 0.742 26 K HN 0.326 nan 8.250 nan 0.000 0.458 27 E N 0.502 120.691 120.200 -0.017 0.000 2.463 27 E HA -0.039 4.311 4.350 -0.001 0.000 0.193 27 E C -0.262 176.328 176.600 -0.016 0.000 1.041 27 E CA -0.046 56.345 56.400 -0.016 0.000 0.879 27 E CB -0.162 29.525 29.700 -0.021 0.000 0.997 27 E HN 0.358 nan 8.360 nan 0.000 0.478 28 N N 0.793 119.484 118.700 -0.015 0.000 2.735 28 N HA -0.200 4.540 4.740 -0.001 0.000 0.248 28 N C -0.755 174.746 175.510 -0.016 0.000 1.083 28 N CA 0.029 53.071 53.050 -0.013 0.000 0.703 28 N CB -0.777 37.705 38.487 -0.008 0.000 1.005 28 N HN 0.166 nan 8.380 nan 0.000 0.550 29 I N 1.103 121.659 120.570 -0.023 0.000 2.336 29 I HA 0.155 4.324 4.170 -0.001 0.000 0.292 29 I C 0.453 176.554 176.117 -0.026 0.000 0.991 29 I CA -0.648 60.635 61.300 -0.028 0.000 1.227 29 I CB 1.315 39.291 38.000 -0.040 0.000 1.366 29 I HN 0.148 nan 8.210 nan 0.000 0.466 30 N N 5.851 124.541 118.700 -0.017 0.000 2.518 30 N HA 0.418 5.157 4.740 -0.001 0.000 0.283 30 N C -1.008 174.497 175.510 -0.009 0.000 1.119 30 N CA -0.266 52.778 53.050 -0.011 0.000 0.983 30 N CB 0.969 39.458 38.487 0.002 0.000 1.139 30 N HN 0.426 nan 8.380 nan 0.000 0.465 31 L N 2.053 123.270 121.223 -0.011 0.000 2.276 31 L HA 0.259 4.598 4.340 -0.001 0.000 0.286 31 L C 0.971 177.849 176.870 0.015 0.000 1.061 31 L CA -0.171 54.668 54.840 -0.002 0.000 0.807 31 L CB 1.304 43.351 42.059 -0.019 0.000 1.177 31 L HN 0.669 nan 8.230 nan 0.000 0.429 32 S N 1.966 117.696 115.700 0.050 0.000 2.456 32 S HA 0.368 4.837 4.470 -0.001 0.000 0.224 32 S C 0.358 174.999 174.600 0.068 0.000 1.035 32 S CA 0.365 58.602 58.200 0.062 0.000 0.940 32 S CB 0.529 63.794 63.200 0.109 0.000 0.799 32 S HN 0.712 nan 8.310 nan 0.000 0.508 33 A N 0.969 123.856 122.820 0.111 0.000 2.589 33 A HA 0.675 4.995 4.320 -0.001 0.000 0.296 33 A C -1.816 175.852 177.584 0.140 0.000 1.062 33 A CA -0.883 51.257 52.037 0.171 0.000 0.686 33 A CB 1.046 20.257 19.000 0.351 0.000 1.282 33 A HN 0.373 nan 8.150 nan 0.000 0.404 34 L N -1.174 120.080 121.223 0.051 0.000 2.568 34 L HA 1.011 5.351 4.340 -0.001 0.000 0.257 34 L C -0.718 176.008 176.870 -0.240 0.000 1.024 34 L CA -0.776 54.000 54.840 -0.107 0.000 0.854 34 L CB 1.281 43.297 42.059 -0.072 0.000 1.460 34 L HN 1.368 nan 8.230 nan 0.000 0.409 35 C N 1.545 120.612 119.300 -0.389 0.000 2.891 35 C HA 0.773 5.232 4.460 -0.001 0.000 0.342 35 C C -1.036 173.803 174.990 -0.251 0.000 1.126 35 C CA -0.417 58.384 59.018 -0.362 0.000 1.322 35 C CB 0.976 28.298 27.740 -0.697 0.000 1.763 35 C HN 0.852 nan 8.230 nan 0.000 0.491 36 I N 4.765 125.244 120.570 -0.152 0.000 2.354 36 I HA 0.508 4.677 4.170 -0.001 0.000 0.292 36 I C 0.574 176.626 176.117 -0.108 0.000 0.989 36 I CA -0.154 61.078 61.300 -0.113 0.000 1.188 36 I CB 1.659 39.619 38.000 -0.068 0.000 1.342 36 I HN 0.852 nan 8.210 nan 0.000 0.457 37 A N 7.365 130.118 122.820 -0.110 0.000 2.260 37 A HA 0.497 4.816 4.320 -0.001 0.000 0.312 37 A C -0.105 177.449 177.584 -0.049 0.000 1.321 37 A CA -0.422 51.558 52.037 -0.094 0.000 0.928 37 A CB 0.224 19.144 19.000 -0.134 0.000 1.158 37 A HN 0.695 nan 8.150 nan 0.000 0.542 38 E N 2.562 122.727 120.200 -0.057 0.000 2.281 38 E HA 0.514 4.863 4.350 -0.001 0.000 0.262 38 E C -0.978 175.557 176.600 -0.108 0.000 0.933 38 E CA -0.707 55.650 56.400 -0.071 0.000 0.809 38 E CB 1.375 31.035 29.700 -0.067 0.000 1.242 38 E HN 0.653 nan 8.360 nan 0.000 0.418 39 N N -0.381 118.202 118.700 -0.196 0.000 3.091 39 N HA 0.488 5.227 4.740 -0.001 0.000 0.329 39 N C 0.494 175.865 175.510 -0.231 0.000 1.430 39 N CA -0.168 52.747 53.050 -0.225 0.000 0.755 39 N CB 0.464 38.764 38.487 -0.312 0.000 1.626 39 N HN 0.423 nan 8.380 nan 0.000 0.614 40 A N -1.085 121.616 122.820 -0.198 0.000 2.070 40 A HA -0.105 4.214 4.320 -0.001 0.000 0.220 40 A C 0.878 178.368 177.584 -0.157 0.000 1.159 40 A CA 1.588 53.540 52.037 -0.142 0.000 0.656 40 A CB -0.683 18.261 19.000 -0.094 0.000 0.800 40 A HN 0.701 nan 8.150 nan 0.000 0.453 41 D N -1.783 118.447 120.400 -0.282 0.000 2.431 41 D HA 0.267 4.907 4.640 -0.001 0.000 0.235 41 D C 0.302 176.542 176.300 -0.099 0.000 0.980 41 D CA 0.961 54.863 54.000 -0.163 0.000 0.912 41 D CB 0.204 40.971 40.800 -0.056 0.000 1.056 41 D HN 0.521 nan 8.370 nan 0.000 0.494 42 F N -1.124 118.819 119.950 -0.011 0.000 2.745 42 F HA 0.717 5.243 4.527 -0.001 0.000 0.316 42 F C -0.145 175.630 175.800 -0.041 0.000 1.155 42 F CA -1.555 56.405 58.000 -0.066 0.000 0.937 42 F CB 1.147 40.054 39.000 -0.156 0.000 1.361 42 F HN -0.152 nan 8.300 nan 0.000 0.472 43 G N 0.599 109.497 108.800 0.164 0.000 2.537 43 G HA2 0.691 4.650 3.960 -0.001 0.000 0.308 43 G HA3 0.691 4.650 3.960 -0.001 0.000 0.308 43 G C -1.829 173.166 174.900 0.158 0.000 1.237 43 G CA -1.017 44.142 45.100 0.097 0.000 0.968 43 G HN 0.559 nan 8.290 nan 0.000 0.481 44 I N 1.295 121.934 120.570 0.116 0.000 2.355 44 I HA 0.272 4.441 4.170 -0.001 0.000 0.288 44 I C -0.546 175.575 176.117 0.006 0.000 0.999 44 I CA -0.906 60.456 61.300 0.104 0.000 1.163 44 I CB 1.177 39.243 38.000 0.110 0.000 1.316 44 I HN 0.239 nan 8.210 nan 0.000 0.454 45 L N 8.203 129.422 121.223 -0.007 0.000 2.313 45 L HA 0.343 4.682 4.340 -0.001 0.000 0.282 45 L C 0.231 177.068 176.870 -0.056 0.000 1.092 45 L CA 0.202 55.008 54.840 -0.056 0.000 0.831 45 L CB 0.166 42.185 42.059 -0.068 0.000 1.159 45 L HN 0.473 nan 8.230 nan 0.000 0.442 46 R N 4.029 124.459 120.500 -0.117 0.000 2.295 46 R HA 0.720 5.059 4.340 -0.001 0.000 0.324 46 R C -0.329 175.911 176.300 -0.100 0.000 0.968 46 R CA -0.530 55.513 56.100 -0.095 0.000 0.837 46 R CB 1.548 31.729 30.300 -0.199 0.000 1.133 46 R HN 0.860 nan 8.270 nan 0.000 0.450 47 G N 3.310 112.128 108.800 0.029 0.000 2.662 47 G HA2 0.474 4.433 3.960 -0.001 0.000 0.302 47 G HA3 0.474 4.433 3.960 -0.001 0.000 0.302 47 G C -0.878 174.112 174.900 0.151 0.000 1.389 47 G CA -0.495 44.638 45.100 0.055 0.000 0.998 47 G HN 0.306 nan 8.290 nan 0.000 0.502 48 I N 2.406 123.095 120.570 0.198 0.000 2.336 48 I HA 0.451 4.620 4.170 -0.001 0.000 0.292 48 I C 0.581 176.770 176.117 0.120 0.000 0.991 48 I CA -0.923 60.501 61.300 0.206 0.000 1.227 48 I CB 0.749 38.909 38.000 0.265 0.000 1.366 48 I HN 0.367 nan 8.210 nan 0.000 0.466 49 V N 2.982 122.923 119.914 0.044 0.000 3.126 49 V HA 0.589 4.709 4.120 -0.001 0.000 0.314 49 V C 0.939 176.973 176.094 -0.101 0.000 1.138 49 V CA -0.367 61.919 62.300 -0.024 0.000 1.034 49 V CB 1.567 33.351 31.823 -0.065 0.000 1.075 49 V HN 0.754 nan 8.190 nan 0.000 0.442 50 S N -0.616 115.049 115.700 -0.059 0.000 2.423 50 S HA -0.043 4.426 4.470 -0.001 0.000 0.231 50 S C 0.578 175.088 174.600 -0.151 0.000 1.014 50 S CA 1.420 59.602 58.200 -0.030 0.000 0.965 50 S CB -0.308 62.895 63.200 0.006 0.000 0.785 50 S HN 0.989 nan 8.310 nan 0.000 0.495 51 D N 1.266 121.541 120.400 -0.209 0.000 2.330 51 D HA 0.305 4.945 4.640 -0.001 0.000 0.249 51 D C -2.255 173.911 176.300 -0.224 0.000 1.306 51 D CA -1.962 51.900 54.000 -0.230 0.000 0.956 51 D CB 1.959 42.700 40.800 -0.099 0.000 1.261 51 D HN -0.004 nan 8.370 nan 0.000 0.544 52 P HA -0.071 nan 4.420 nan 0.000 0.218 52 P C 0.708 177.976 177.300 -0.054 0.000 1.149 52 P CA 0.771 63.757 63.100 -0.190 0.000 0.817 52 P CB 0.818 32.372 31.700 -0.243 0.000 0.785 53 D N 0.324 120.689 120.400 -0.058 0.000 2.149 53 D HA -0.092 4.547 4.640 -0.001 0.000 0.201 53 D C 1.850 178.191 176.300 0.068 0.000 0.972 53 D CA 1.045 55.050 54.000 0.008 0.000 0.835 53 D CB -0.172 40.619 40.800 -0.015 0.000 0.966 53 D HN 0.247 nan 8.370 nan 0.000 0.476 54 K N 0.824 121.234 120.400 0.017 0.000 2.296 54 K HA 0.141 4.460 4.320 -0.001 0.000 0.200 54 K C 1.972 178.584 176.600 0.020 0.000 1.048 54 K CA 0.393 56.694 56.287 0.023 0.000 0.966 54 K CB 0.059 32.558 32.500 -0.000 0.000 0.754 54 K HN 0.015 nan 8.250 nan 0.000 0.466 55 A N 1.131 123.956 122.820 0.009 0.000 1.872 55 A HA -0.184 4.135 4.320 -0.001 0.000 0.214 55 A C 2.156 179.758 177.584 0.030 0.000 1.187 55 A CA 1.047 53.081 52.037 -0.005 0.000 0.614 55 A CB -0.807 18.176 19.000 -0.029 0.000 0.826 55 A HN 0.318 nan 8.150 nan 0.000 0.442 56 Y N 0.827 121.102 120.300 -0.042 0.000 2.069 56 Y HA -0.340 4.209 4.550 -0.001 0.000 0.278 56 Y C 2.408 178.306 175.900 -0.004 0.000 1.175 56 Y CA 2.704 60.794 58.100 -0.017 0.000 1.134 56 Y CB -0.281 38.173 38.460 -0.010 0.000 0.965 56 Y HN 0.325 nan 8.280 nan 0.000 0.498 57 K N -0.074 120.370 120.400 0.074 0.000 2.026 57 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 57 K C 2.268 178.820 176.600 -0.081 0.000 1.048 57 K CA 1.420 57.702 56.287 -0.008 0.000 0.929 57 K CB -0.535 32.004 32.500 0.066 0.000 0.713 57 K HN 0.396 nan 8.250 nan 0.000 0.439 58 A N 0.922 123.713 122.820 -0.048 0.000 1.933 58 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 58 A C 2.105 179.658 177.584 -0.052 0.000 1.175 58 A CA 1.431 53.439 52.037 -0.048 0.000 0.628 58 A CB -0.593 18.386 19.000 -0.035 0.000 0.814 58 A HN 0.333 nan 8.150 nan 0.000 0.444 59 L N -0.854 120.323 121.223 -0.077 0.000 2.072 59 L HA -0.131 4.208 4.340 -0.001 0.000 0.205 59 L C 2.495 179.377 176.870 0.020 0.000 1.079 59 L CA 1.077 55.911 54.840 -0.010 0.000 0.752 59 L CB -0.379 41.603 42.059 -0.128 0.000 0.906 59 L HN 0.188 nan 8.230 nan 0.000 0.436 60 K N 0.043 120.325 120.400 -0.197 0.000 2.097 60 K HA -0.166 4.153 4.320 -0.001 0.000 0.206 60 K C 1.645 178.125 176.600 -0.200 0.000 1.049 60 K CA 1.270 57.423 56.287 -0.222 0.000 0.933 60 K CB -0.478 31.789 32.500 -0.388 0.000 0.717 60 K HN 0.272 nan 8.250 nan 0.000 0.442 61 D N 0.837 121.126 120.400 -0.184 0.000 2.178 61 D HA -0.104 4.536 4.640 -0.001 0.000 0.201 61 D C 1.108 177.156 176.300 -0.420 0.000 0.980 61 D CA 0.778 54.641 54.000 -0.229 0.000 0.842 61 D CB -0.160 40.563 40.800 -0.128 0.000 0.948 61 D HN 0.207 nan 8.370 nan 0.000 0.472 62 N N 0.504 119.042 118.700 -0.269 0.000 2.314 62 N HA -0.055 4.685 4.740 -0.001 0.000 0.200 62 N C -0.414 174.904 175.510 -0.320 0.000 1.135 62 N CA 0.109 53.023 53.050 -0.226 0.000 0.835 62 N CB 0.240 38.808 38.487 0.134 0.000 0.989 62 N HN 0.320 nan 8.380 nan 0.000 0.478 63 H N -1.224 117.791 119.070 -0.092 0.000 2.862 63 H HA -0.161 4.394 4.556 -0.001 0.000 0.290 63 H C -0.460 174.716 175.328 -0.254 0.000 1.211 63 H CA 0.574 56.528 56.048 -0.158 0.000 1.140 63 H CB -2.399 27.254 29.762 -0.182 0.000 1.341 63 H HN 0.191 nan 8.280 nan 0.000 0.392 64 F N 0.502 120.454 119.950 0.003 0.000 2.389 64 F HA 0.487 5.014 4.527 -0.000 0.000 0.337 64 F C 1.113 176.927 175.800 0.022 0.000 1.112 64 F CA 0.008 58.019 58.000 0.019 0.000 1.192 64 F CB 0.944 39.932 39.000 -0.019 0.000 1.185 64 F HN 0.243 nan 8.300 nan 0.000 0.552 65 A N 2.896 125.880 122.820 0.273 0.000 2.302 65 A HA 0.629 4.948 4.320 -0.001 0.000 0.295 65 A C -0.971 176.732 177.584 0.198 0.000 1.235 65 A CA -0.411 51.734 52.037 0.181 0.000 0.876 65 A CB -0.116 18.967 19.000 0.137 0.000 1.133 65 A HN 0.532 nan 8.150 nan 0.000 0.533 66 V N 4.389 124.384 119.914 0.136 0.000 2.638 66 V HA 0.435 4.554 4.120 -0.001 0.000 0.306 66 V C -0.551 175.693 176.094 0.250 0.000 1.052 66 V CA -1.055 61.338 62.300 0.155 0.000 0.885 66 V CB 1.925 33.787 31.823 0.066 0.000 0.999 66 V HN 0.922 nan 8.190 nan 0.000 0.424 67 N N 3.031 121.864 118.700 0.221 0.000 2.328 67 N HA 0.627 5.366 4.740 -0.001 0.000 0.299 67 N C -1.327 174.286 175.510 0.171 0.000 1.179 67 N CA -0.589 52.584 53.050 0.206 0.000 0.793 67 N CB 2.610 41.181 38.487 0.140 0.000 1.366 67 N HN 0.405 nan 8.380 nan 0.000 0.493 68 I N 1.201 121.829 120.570 0.098 0.000 2.412 68 I HA 0.340 4.509 4.170 -0.001 0.000 0.296 68 I C 0.131 176.291 176.117 0.073 0.000 0.987 68 I CA -0.195 61.140 61.300 0.059 0.000 1.180 68 I CB 1.352 39.324 38.000 -0.047 0.000 1.340 68 I HN 0.274 nan 8.210 nan 0.000 0.455 69 T N 4.118 118.734 114.554 0.103 0.000 2.861 69 T HA 0.299 4.648 4.350 -0.001 0.000 0.287 69 T C -0.599 174.163 174.700 0.103 0.000 1.003 69 T CA -0.685 61.484 62.100 0.115 0.000 0.977 69 T CB 1.673 70.651 68.868 0.183 0.000 0.996 69 T HN 0.329 nan 8.240 nan 0.000 0.448 70 D N 2.659 123.100 120.400 0.069 0.000 2.390 70 D HA 0.406 5.045 4.640 -0.001 0.000 0.249 70 D C 0.366 176.686 176.300 0.033 0.000 1.144 70 D CA 0.038 54.068 54.000 0.049 0.000 0.880 70 D CB 1.122 41.936 40.800 0.023 0.000 1.182 70 D HN 0.408 nan 8.370 nan 0.000 0.451 71 V N -0.605 119.326 119.914 0.029 0.000 3.182 71 V HA 0.733 4.852 4.120 -0.001 0.000 0.308 71 V C -0.815 175.260 176.094 -0.032 0.000 1.240 71 V CA -0.980 61.311 62.300 -0.015 0.000 1.063 71 V CB 2.168 34.003 31.823 0.020 0.000 1.076 71 V HN 0.240 nan 8.190 nan 0.000 0.446 72 V N 0.630 120.504 119.914 -0.067 0.000 2.656 72 V HA 0.910 5.030 4.120 -0.001 0.000 0.307 72 V C 0.401 176.445 176.094 -0.082 0.000 1.051 72 V CA 0.517 62.778 62.300 -0.066 0.000 0.893 72 V CB 1.570 33.359 31.823 -0.057 0.000 0.999 72 V HN 1.577 nan 8.190 nan 0.000 0.426 73 G N 6.370 115.123 108.800 -0.078 0.000 2.348 73 G HA2 0.669 4.629 3.960 -0.001 0.000 0.312 73 G HA3 0.669 4.629 3.960 -0.001 0.000 0.312 73 G C -0.696 174.169 174.900 -0.058 0.000 1.126 73 G CA -0.441 44.612 45.100 -0.078 0.000 0.865 73 G HN 1.224 nan 8.290 nan 0.000 0.474 74 I N -1.119 119.423 120.570 -0.046 0.000 2.934 74 I HA 0.816 4.985 4.170 -0.001 0.000 0.306 74 I C -0.428 175.680 176.117 -0.014 0.000 1.110 74 I CA -0.992 60.293 61.300 -0.025 0.000 1.019 74 I CB 2.484 40.478 38.000 -0.010 0.000 1.227 74 I HN 0.358 nan 8.210 nan 0.000 0.434 75 S N 1.837 117.535 115.700 -0.004 0.000 2.578 75 S HA 0.843 5.312 4.470 -0.001 0.000 0.301 75 S C -0.649 173.961 174.600 0.015 0.000 1.091 75 S CA -0.410 57.794 58.200 0.006 0.000 1.032 75 S CB 1.201 64.404 63.200 0.005 0.000 1.064 75 S HN 0.928 nan 8.310 nan 0.000 0.508 76 C N 2.141 121.452 119.300 0.018 0.000 3.173 76 C HA 0.773 5.232 4.460 -0.001 0.000 0.310 76 C C -3.143 171.858 174.990 0.019 0.000 1.306 76 C CA -2.451 56.580 59.018 0.021 0.000 1.426 76 C CB 0.542 28.294 27.740 0.020 0.000 1.800 76 C HN 0.553 nan 8.230 nan 0.000 0.470 77 P HA 0.075 nan 4.420 nan 0.000 0.265 77 P C -0.345 176.962 177.300 0.013 0.000 1.187 77 P CA 0.585 63.694 63.100 0.015 0.000 0.766 77 P CB 0.365 32.073 31.700 0.013 0.000 0.820 78 N N 3.022 121.732 118.700 0.016 0.000 3.178 78 N HA 0.195 4.934 4.740 -0.001 0.000 0.300 78 N C -0.954 174.562 175.510 0.010 0.000 1.242 78 N CA -0.172 52.887 53.050 0.016 0.000 1.192 78 N CB -0.764 37.739 38.487 0.026 0.000 1.463 78 N HN 0.133 nan 8.380 nan 0.000 0.539 79 V N -0.617 119.299 119.914 0.003 0.000 2.971 79 V HA 0.744 4.864 4.120 -0.001 0.000 0.309 79 V C -2.596 173.493 176.094 -0.008 0.000 1.130 79 V CA -2.326 59.973 62.300 -0.001 0.000 0.964 79 V CB 1.438 33.261 31.823 0.000 0.000 1.029 79 V HN 0.058 nan 8.190 nan 0.000 0.427 80 P HA 0.391 nan 4.420 nan 0.000 0.265 80 P C 1.034 178.321 177.300 -0.022 0.000 1.187 80 P CA 1.736 64.826 63.100 -0.017 0.000 0.766 80 P CB 0.757 32.448 31.700 -0.015 0.000 0.820 81 G N 1.647 110.429 108.800 -0.030 0.000 2.241 81 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.244 81 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.244 81 G C 1.154 176.025 174.900 -0.050 0.000 0.998 81 G CA 0.608 45.683 45.100 -0.042 0.000 0.621 81 G HN 0.716 nan 8.290 nan 0.000 0.519 82 A N -0.022 122.778 122.820 -0.034 0.000 1.855 82 A HA 0.342 4.661 4.320 -0.001 0.000 0.215 82 A C 2.361 179.919 177.584 -0.043 0.000 1.191 82 A CA 2.313 54.333 52.037 -0.030 0.000 0.613 82 A CB -0.399 18.595 19.000 -0.010 0.000 0.829 82 A HN 1.241 nan 8.150 nan 0.000 0.442 83 L N -0.081 121.120 121.223 -0.037 0.000 2.046 83 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 83 L C 2.682 179.509 176.870 -0.071 0.000 1.077 83 L CA 2.110 56.926 54.840 -0.040 0.000 0.747 83 L CB -0.889 41.154 42.059 -0.027 0.000 0.896 83 L HN 0.370 nan 8.230 nan 0.000 0.432 84 A N -0.651 122.121 122.820 -0.080 0.000 1.940 84 A HA -0.304 4.015 4.320 -0.001 0.000 0.219 84 A C 2.454 179.931 177.584 -0.178 0.000 1.176 84 A CA 2.116 54.091 52.037 -0.102 0.000 0.631 84 A CB -0.608 18.341 19.000 -0.085 0.000 0.814 84 A HN 0.529 nan 8.150 nan 0.000 0.446 85 K N -0.389 119.879 120.400 -0.220 0.000 2.025 85 K HA -0.070 4.249 4.320 -0.001 0.000 0.207 85 K C 1.793 177.982 176.600 -0.685 0.000 1.049 85 K CA 1.517 57.553 56.287 -0.419 0.000 0.933 85 K CB -0.278 32.051 32.500 -0.286 0.000 0.714 85 K HN 0.208 nan 8.250 nan 0.000 0.438 86 V N 1.941 121.664 119.914 -0.319 0.000 2.287 86 V HA -0.279 3.841 4.120 -0.001 0.000 0.248 86 V C 2.344 178.382 176.094 -0.093 0.000 1.053 86 V CA 1.789 64.022 62.300 -0.113 0.000 1.027 86 V CB -0.470 31.371 31.823 0.030 0.000 0.646 86 V HN 0.334 nan 8.190 nan 0.000 0.447 87 L N 0.465 121.629 121.223 -0.099 0.000 2.083 87 L HA -0.098 4.241 4.340 -0.001 0.000 0.209 87 L C 2.648 179.486 176.870 -0.054 0.000 1.083 87 L CA 1.696 56.508 54.840 -0.047 0.000 0.752 87 L CB -1.186 40.850 42.059 -0.039 0.000 0.899 87 L HN 0.489 nan 8.230 nan 0.000 0.433 88 G N -0.277 108.432 108.800 -0.153 0.000 2.408 88 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.217 88 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.217 88 G C 1.306 176.182 174.900 -0.041 0.000 1.150 88 G CA 0.312 45.334 45.100 -0.131 0.000 0.776 88 G HN 0.148 nan 8.290 nan 0.000 0.542 89 F N 0.912 120.866 119.950 0.007 0.000 2.095 89 F HA -0.003 4.523 4.527 -0.001 0.000 0.298 89 F C 2.619 178.423 175.800 0.007 0.000 1.104 89 F CA 0.619 58.621 58.000 0.003 0.000 1.232 89 F CB -0.860 38.139 39.000 -0.003 0.000 0.987 89 F HN 0.051 nan 8.300 nan 0.000 0.475 90 L N -0.510 120.828 121.223 0.192 0.000 2.044 90 L HA -0.157 4.182 4.340 -0.001 0.000 0.205 90 L C 2.607 179.541 176.870 0.107 0.000 1.075 90 L CA 1.528 56.441 54.840 0.123 0.000 0.747 90 L CB -0.935 41.181 42.059 0.094 0.000 0.903 90 L HN 0.222 nan 8.230 nan 0.000 0.435 91 S N 0.082 115.842 115.700 0.099 0.000 2.453 91 S HA -0.056 4.414 4.470 -0.001 0.000 0.231 91 S C 2.028 176.688 174.600 0.100 0.000 1.005 91 S CA 0.662 58.930 58.200 0.112 0.000 0.949 91 S CB -0.204 63.045 63.200 0.083 0.000 0.774 91 S HN 0.308 nan 8.310 nan 0.000 0.510 92 A N 1.387 124.259 122.820 0.087 0.000 2.066 92 A HA 0.099 4.418 4.320 -0.001 0.000 0.218 92 A C 1.879 179.504 177.584 0.068 0.000 1.157 92 A CA 0.874 52.958 52.037 0.078 0.000 0.670 92 A CB -0.206 18.848 19.000 0.089 0.000 0.804 92 A HN 0.518 nan 8.150 nan 0.000 0.453 93 E N -0.743 119.496 120.200 0.066 0.000 2.451 93 E HA 0.228 4.577 4.350 -0.001 0.000 0.194 93 E C 0.822 177.424 176.600 0.003 0.000 1.027 93 E CA 0.413 56.830 56.400 0.030 0.000 0.914 93 E CB -0.198 29.514 29.700 0.021 0.000 1.054 93 E HN 0.661 nan 8.360 nan 0.000 0.461 94 G N 1.435 110.257 108.800 0.037 0.000 2.273 94 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.280 94 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.280 94 G C 0.253 175.067 174.900 -0.142 0.000 1.047 94 G CA 0.335 45.442 45.100 0.011 0.000 0.869 94 G HN 0.180 nan 8.290 nan 0.000 0.502 95 V N 1.676 121.582 119.914 -0.012 0.000 2.348 95 V HA 0.525 4.644 4.120 -0.001 0.000 0.270 95 V C 0.358 176.549 176.094 0.162 0.000 1.037 95 V CA -0.870 61.406 62.300 -0.039 0.000 0.872 95 V CB 0.430 32.251 31.823 -0.003 0.000 1.002 95 V HN 0.237 nan 8.190 nan 0.000 0.464 96 F N 5.023 124.972 119.950 -0.001 0.000 2.399 96 F HA 0.487 5.013 4.527 -0.001 0.000 0.342 96 F C 0.429 176.221 175.800 -0.013 0.000 1.106 96 F CA -1.618 56.381 58.000 -0.002 0.000 1.196 96 F CB 0.468 39.470 39.000 0.004 0.000 1.163 96 F HN 0.231 nan 8.300 nan 0.000 0.547 97 I N 3.455 124.130 120.570 0.176 0.000 2.315 97 I HA 0.154 4.324 4.170 -0.001 0.000 0.291 97 I C 1.173 177.333 176.117 0.072 0.000 1.006 97 I CA -0.175 61.169 61.300 0.073 0.000 1.265 97 I CB 1.205 39.232 38.000 0.046 0.000 1.387 97 I HN 0.555 nan 8.210 nan 0.000 0.475 98 E N 5.890 126.106 120.200 0.027 0.000 2.033 98 E HA -0.056 4.293 4.350 -0.001 0.000 0.189 98 E C -0.457 176.261 176.600 0.198 0.000 0.979 98 E CA 1.443 57.895 56.400 0.087 0.000 0.802 98 E CB 0.146 29.877 29.700 0.053 0.000 0.763 98 E HN 0.664 nan 8.360 nan 0.000 0.449 102 S N 1.504 117.331 115.700 0.211 0.000 2.547 102 S HA 0.875 5.344 4.470 -0.001 0.000 0.270 102 S C -1.923 172.780 174.600 0.171 0.000 1.150 102 S CA -0.740 57.550 58.200 0.149 0.000 0.850 102 S CB 2.351 65.583 63.200 0.055 0.000 1.118 102 S HN 0.753 nan 8.310 nan 0.000 0.461 103 F N 0.519 120.506 119.950 0.062 0.000 2.613 103 F HA 0.759 5.285 4.527 -0.001 0.000 0.310 103 F C 0.223 176.043 175.800 0.034 0.000 1.085 103 F CA -0.413 57.618 58.000 0.051 0.000 0.945 103 F CB 2.179 41.213 39.000 0.056 0.000 1.298 103 F HN 1.044 nan 8.300 nan 0.000 0.455 104 A N 2.281 125.230 122.820 0.214 0.000 2.409 104 A HA 0.387 4.707 4.320 -0.001 0.000 0.262 104 A C -0.465 177.227 177.584 0.180 0.000 1.113 104 A CA -0.165 51.956 52.037 0.140 0.000 0.790 104 A CB -0.043 19.008 19.000 0.086 0.000 1.046 104 A HN 0.686 nan 8.150 nan 0.000 0.496 105 N N 2.976 121.744 118.700 0.114 0.000 2.841 105 N HA 0.202 4.942 4.740 -0.001 0.000 0.257 105 N C 0.352 175.895 175.510 0.056 0.000 1.396 105 N CA -0.179 52.922 53.050 0.084 0.000 0.823 105 N CB -0.191 38.336 38.487 0.066 0.000 1.162 105 N HN 0.709 nan 8.380 nan 0.000 0.503 106 N N 1.827 120.560 118.700 0.055 0.000 3.267 106 N HA -0.330 4.409 4.740 -0.001 0.000 0.194 106 N C 0.176 175.706 175.510 0.033 0.000 0.368 106 N CA 2.140 55.214 53.050 0.038 0.000 2.017 106 N CB -1.147 37.357 38.487 0.029 0.000 1.401 106 N HN 0.681 nan 8.380 nan 0.000 0.383 107 N N 0.916 119.632 118.700 0.028 0.000 2.356 107 N HA 0.139 4.878 4.740 -0.001 0.000 0.178 107 N C 0.137 175.661 175.510 0.023 0.000 1.075 107 N CA 0.580 53.643 53.050 0.022 0.000 0.889 107 N CB 1.152 39.649 38.487 0.018 0.000 0.999 107 N HN 0.348 nan 8.380 nan 0.000 0.464 108 V N -1.783 118.148 119.914 0.028 0.000 3.046 108 V HA 0.875 4.995 4.120 -0.001 0.000 0.316 108 V C -0.550 175.568 176.094 0.040 0.000 1.104 108 V CA -1.206 61.111 62.300 0.028 0.000 1.006 108 V CB 1.578 33.416 31.823 0.024 0.000 1.058 108 V HN -0.102 nan 8.190 nan 0.000 0.440 109 A N 2.009 124.851 122.820 0.037 0.000 2.324 109 A HA 0.792 5.111 4.320 -0.001 0.000 0.330 109 A C -0.348 177.262 177.584 0.043 0.000 1.165 109 A CA -0.738 51.329 52.037 0.050 0.000 0.813 109 A CB 0.287 19.309 19.000 0.038 0.000 1.197 109 A HN 0.989 nan 8.150 nan 0.000 0.484 110 N N 0.069 118.805 118.700 0.060 0.000 2.400 110 N HA 0.558 5.297 4.740 -0.001 0.000 0.288 110 N C -1.265 174.264 175.510 0.031 0.000 1.024 110 N CA -0.387 52.685 53.050 0.037 0.000 0.894 110 N CB 2.179 40.690 38.487 0.041 0.000 1.173 110 N HN 0.333 nan 8.380 nan 0.000 0.487 111 V N 2.135 122.040 119.914 -0.014 0.000 2.531 111 V HA 0.383 4.502 4.120 -0.001 0.000 0.301 111 V C -0.424 175.590 176.094 -0.133 0.000 1.034 111 V CA -0.851 61.417 62.300 -0.053 0.000 0.865 111 V CB 1.879 33.682 31.823 -0.034 0.000 0.995 111 V HN 0.335 nan 8.190 nan 0.000 0.424 112 V N 6.341 126.083 119.914 -0.286 0.000 2.383 112 V HA 0.519 4.638 4.120 -0.001 0.000 0.275 112 V C -0.130 175.761 176.094 -0.338 0.000 1.036 112 V CA -0.240 61.813 62.300 -0.412 0.000 0.889 112 V CB 1.390 32.724 31.823 -0.815 0.000 0.985 112 V HN 0.668 nan 8.190 nan 0.000 0.459 113 I N 5.377 125.821 120.570 -0.210 0.000 2.474 113 I HA 0.580 4.749 4.170 -0.001 0.000 0.294 113 I C -0.012 175.973 176.117 -0.221 0.000 1.005 113 I CA -0.719 60.478 61.300 -0.171 0.000 1.113 113 I CB 1.930 39.868 38.000 -0.103 0.000 1.289 113 I HN 0.387 nan 8.210 nan 0.000 0.436 114 R N 7.442 127.723 120.500 -0.365 0.000 2.310 114 R HA 0.474 4.813 4.340 -0.001 0.000 0.316 114 R C -2.827 173.295 176.300 -0.297 0.000 1.004 114 R CA -1.861 53.964 56.100 -0.460 0.000 0.900 114 R CB 1.535 31.157 30.300 -1.130 0.000 1.152 114 R HN 0.281 nan 8.270 nan 0.000 0.513 115 P HA 0.170 nan 4.420 nan 0.000 0.280 115 P C 0.302 177.578 177.300 -0.040 0.000 1.272 115 P CA -0.304 62.755 63.100 -0.068 0.000 0.819 115 P CB 0.979 32.652 31.700 -0.045 0.000 1.122 116 S N -0.865 114.845 115.700 0.017 0.000 2.428 116 S HA -0.038 4.431 4.470 -0.001 0.000 0.230 116 S C 0.956 175.543 174.600 -0.021 0.000 1.014 116 S CA 0.654 58.870 58.200 0.027 0.000 0.957 116 S CB -0.560 62.699 63.200 0.097 0.000 0.784 116 S HN 0.567 nan 8.310 nan 0.000 0.499 120 K N 1.342 121.714 120.400 -0.046 0.000 2.062 120 K HA 0.046 4.365 4.320 -0.001 0.000 0.205 120 K C 2.003 178.579 176.600 -0.041 0.000 1.051 120 K CA 1.647 57.905 56.287 -0.049 0.000 0.941 120 K CB -0.828 31.632 32.500 -0.067 0.000 0.719 120 K HN 0.301 nan 8.250 nan 0.000 0.440 121 C N 0.488 119.765 119.300 -0.039 0.000 2.393 121 C HA -0.120 4.339 4.460 -0.001 0.000 0.276 121 C C 2.402 177.377 174.990 -0.025 0.000 1.215 121 C CA 0.986 59.989 59.018 -0.026 0.000 1.743 121 C CB -1.017 26.706 27.740 -0.029 0.000 2.044 121 C HN 0.547 nan 8.230 nan 0.000 0.464 122 I N 0.705 121.256 120.570 -0.031 0.000 2.179 122 I HA -0.145 4.024 4.170 -0.001 0.000 0.242 122 I C 2.509 178.604 176.117 -0.036 0.000 1.088 122 I CA 1.734 63.015 61.300 -0.032 0.000 1.357 122 I CB -1.726 36.255 38.000 -0.033 0.000 1.051 122 I HN 0.544 nan 8.210 nan 0.000 0.409 123 E N 0.577 120.754 120.200 -0.037 0.000 2.070 123 E HA -0.211 4.139 4.350 -0.001 0.000 0.197 123 E C 2.339 178.909 176.600 -0.050 0.000 1.004 123 E CA 1.574 57.949 56.400 -0.042 0.000 0.805 123 E CB -0.124 29.553 29.700 -0.039 0.000 0.744 123 E HN 0.278 nan 8.360 nan 0.000 0.451 124 V N 1.272 121.161 119.914 -0.042 0.000 2.379 124 V HA -0.222 3.898 4.120 -0.001 0.000 0.245 124 V C 2.293 178.345 176.094 -0.070 0.000 1.044 124 V CA 1.308 63.579 62.300 -0.048 0.000 1.036 124 V CB -0.389 31.428 31.823 -0.009 0.000 0.664 124 V HN 0.246 nan 8.190 nan 0.000 0.453 125 L N -0.542 120.658 121.223 -0.039 0.000 2.046 125 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 125 L C 2.625 179.452 176.870 -0.072 0.000 1.077 125 L CA 1.703 56.521 54.840 -0.037 0.000 0.747 125 L CB -0.619 41.435 42.059 -0.009 0.000 0.896 125 L HN 0.250 nan 8.230 nan 0.000 0.432 126 K N -0.393 119.967 120.400 -0.065 0.000 2.057 126 K HA -0.189 4.130 4.320 -0.001 0.000 0.206 126 K C 2.147 178.690 176.600 -0.094 0.000 1.050 126 K CA 1.005 57.252 56.287 -0.068 0.000 0.935 126 K CB -0.027 32.441 32.500 -0.053 0.000 0.715 126 K HN 0.224 nan 8.250 nan 0.000 0.439 127 E N 0.886 121.021 120.200 -0.109 0.000 2.077 127 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 127 E C 1.234 177.713 176.600 -0.201 0.000 0.989 127 E CA 1.210 57.532 56.400 -0.129 0.000 0.800 127 E CB 0.278 29.908 29.700 -0.116 0.000 0.746 127 E HN -0.004 nan 8.360 nan 0.000 0.452 128 K N 0.638 120.854 120.400 -0.306 0.000 2.458 128 K HA 0.062 4.381 4.320 -0.001 0.000 0.194 128 K C 0.263 176.638 176.600 -0.376 0.000 1.024 128 K CA 0.005 55.961 56.287 -0.553 0.000 1.108 128 K CB 0.190 31.985 32.500 -1.175 0.000 0.846 128 K HN 0.141 nan 8.250 nan 0.000 0.518 129 K N -0.045 120.238 120.400 -0.196 0.000 3.230 129 K HA -0.131 4.188 4.320 -0.001 0.000 0.285 129 K C -0.277 176.294 176.600 -0.048 0.000 1.196 129 K CA 0.227 56.453 56.287 -0.102 0.000 0.838 129 K CB -1.943 30.504 32.500 -0.087 0.000 1.262 129 K HN -0.082 nan 8.250 nan 0.000 0.492 130 V N 1.915 121.809 119.914 -0.034 0.000 2.872 130 V HA -0.059 4.061 4.120 -0.001 0.000 0.307 130 V C 0.934 177.033 176.094 0.008 0.000 1.072 130 V CA 0.218 62.537 62.300 0.032 0.000 1.148 130 V CB 0.699 32.565 31.823 0.072 0.000 0.954 130 V HN 0.131 nan 8.190 nan 0.000 0.490 131 D N 4.714 125.124 120.400 0.016 0.000 2.367 131 D HA 0.215 4.854 4.640 -0.001 0.000 0.255 131 D C -0.033 176.262 176.300 -0.009 0.000 1.300 131 D CA 0.269 54.270 54.000 0.001 0.000 0.959 131 D CB 0.424 41.227 40.800 0.005 0.000 1.064 131 D HN 0.322 nan 8.370 nan 0.000 0.509 132 L N 2.354 123.566 121.223 -0.019 0.000 2.349 132 L HA 0.231 4.571 4.340 -0.001 0.000 0.275 132 L C 0.634 177.481 176.870 -0.039 0.000 1.115 132 L CA -0.556 54.266 54.840 -0.029 0.000 0.820 132 L CB 0.820 42.859 42.059 -0.034 0.000 1.135 132 L HN 0.107 nan 8.230 nan 0.000 0.445 133 L N 3.077 124.270 121.223 -0.051 0.000 2.326 133 L HA 0.431 4.770 4.340 -0.001 0.000 0.278 133 L C 0.630 177.447 176.870 -0.089 0.000 1.092 133 L CA -0.452 54.349 54.840 -0.066 0.000 0.810 133 L CB 1.300 43.315 42.059 -0.073 0.000 1.153 133 L HN 0.696 nan 8.230 nan 0.000 0.439 134 A N 2.459 125.224 122.820 -0.092 0.000 2.483 134 A HA 0.364 4.684 4.320 -0.001 0.000 0.238 134 A C 1.288 178.748 177.584 -0.208 0.000 1.070 134 A CA 0.428 52.394 52.037 -0.117 0.000 0.770 134 A CB 0.499 19.446 19.000 -0.089 0.000 1.008 134 A HN 0.984 nan 8.150 nan 0.000 0.497 135 A N 1.812 124.470 122.820 -0.271 0.000 1.917 135 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 135 A C 2.427 179.456 177.584 -0.925 0.000 1.182 135 A CA 2.681 54.367 52.037 -0.585 0.000 0.633 135 A CB -1.129 17.608 19.000 -0.438 0.000 0.819 135 A HN 1.747 nan 8.150 nan 0.000 0.448 136 S N -0.233 115.201 115.700 -0.443 0.000 2.428 136 S HA -0.133 4.337 4.470 -0.001 0.000 0.230 136 S C 1.290 175.809 174.600 -0.135 0.000 1.014 136 S CA 1.191 59.261 58.200 -0.215 0.000 0.957 136 S CB -0.396 62.787 63.200 -0.029 0.000 0.784 136 S HN 0.545 nan 8.310 nan 0.000 0.499 137 D N 1.385 121.697 120.400 -0.147 0.000 2.178 137 D HA 0.022 4.661 4.640 -0.001 0.000 0.202 137 D C 1.810 178.059 176.300 -0.084 0.000 0.974 137 D CA 0.540 54.489 54.000 -0.085 0.000 0.841 137 D CB -0.357 40.403 40.800 -0.067 0.000 0.953 137 D HN 0.318 nan 8.370 nan 0.000 0.478 138 L N 0.476 121.594 121.223 -0.176 0.000 2.056 138 L HA -0.162 4.177 4.340 -0.001 0.000 0.207 138 L C 1.933 178.832 176.870 0.049 0.000 1.078 138 L CA 1.439 56.219 54.840 -0.099 0.000 0.749 138 L CB -0.801 41.154 42.059 -0.173 0.000 0.901 138 L HN -0.011 nan 8.230 nan 0.000 0.433 139 Y N 0.069 120.380 120.300 0.018 0.000 2.333 139 Y HA -0.165 4.384 4.550 -0.001 0.000 0.290 139 Y C 2.138 178.046 175.900 0.014 0.000 1.144 139 Y CA 0.798 58.909 58.100 0.019 0.000 1.228 139 Y CB -0.933 37.538 38.460 0.017 0.000 0.985 139 Y HN 0.271 nan 8.280 nan 0.000 0.542 140 K N -0.460 120.023 120.400 0.138 0.000 2.387 140 K HA 0.100 4.419 4.320 -0.001 0.000 0.198 140 K C 0.220 176.852 176.600 0.053 0.000 1.022 140 K CA -0.289 56.048 56.287 0.084 0.000 1.128 140 K CB 0.165 32.700 32.500 0.058 0.000 0.853 140 K HN 0.001 nan 8.250 nan 0.000 0.523 141 L N 0.000 121.255 121.223 0.053 0.000 2.949 141 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 141 L CA 0.000 54.861 54.840 0.035 0.000 0.813 141 L CB 0.000 42.083 42.059 0.040 0.000 0.961 141 L HN 0.000 nan 8.230 nan 0.000 0.502