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 2bok_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGXXXXXX XXXXXAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGEQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKT 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.132 176.117 0.024 0.000 1.063 16 I CA 0.000 61.312 61.300 0.020 0.000 1.566 16 I CB 0.000 38.000 38.000 -0.001 0.000 1.214 17 V N 5.454 125.380 119.914 0.021 0.000 2.406 17 V HA 0.769 4.906 4.120 0.029 0.000 0.272 17 V C 1.070 177.177 176.094 0.020 0.000 1.043 17 V CA 0.967 63.279 62.300 0.019 0.000 0.915 17 V CB 0.564 32.380 31.823 -0.012 0.000 0.988 17 V HN 1.175 nan 8.190 nan 0.000 0.466 18 G N 4.133 112.949 108.800 0.027 0.000 2.512 18 G HA2 0.261 4.239 3.960 0.029 0.000 0.254 18 G HA3 0.261 4.239 3.960 0.029 0.000 0.254 18 G C 0.681 175.592 174.900 0.017 0.000 1.199 18 G CA -0.221 44.893 45.100 0.023 0.000 0.941 18 G HN 2.288 nan 8.290 nan 0.000 0.569 19 G N -0.863 107.946 108.800 0.015 0.000 2.564 19 G HA2 0.325 4.303 3.960 0.029 0.000 0.273 19 G HA3 0.325 4.303 3.960 0.029 0.000 0.273 19 G C 0.113 175.014 174.900 0.002 0.000 1.242 19 G CA 1.878 46.983 45.100 0.009 0.000 0.951 19 G HN 2.557 nan 8.290 nan 0.000 0.564 20 Q N -1.016 118.779 119.800 -0.009 0.000 2.462 20 Q HA 0.661 5.018 4.340 0.029 0.000 0.285 20 Q C -0.977 175.003 176.000 -0.034 0.000 1.035 20 Q CA -0.882 54.912 55.803 -0.015 0.000 0.799 20 Q CB 1.718 30.450 28.738 -0.011 0.000 1.452 20 Q HN 0.673 nan 8.270 nan 0.000 0.404 21 E N 0.578 120.757 120.200 -0.035 0.000 2.373 21 E HA 0.203 4.571 4.350 0.029 0.000 0.267 21 E C -0.537 176.021 176.600 -0.069 0.000 1.032 21 E CA -0.411 55.956 56.400 -0.054 0.000 0.889 21 E CB 0.870 30.549 29.700 -0.036 0.000 0.984 21 E HN 0.443 nan 8.360 nan 0.000 0.425 22 c N 3.726 122.263 118.600 -0.106 0.000 2.642 22 c HA 0.038 4.626 4.570 0.029 0.000 0.420 22 c C 0.941 174.973 174.090 -0.097 0.000 1.349 22 c CA -0.318 55.937 56.329 -0.124 0.000 1.821 22 c CB -0.675 41.722 42.510 -0.189 0.000 2.637 22 c HN 0.621 nan 8.230 nan 0.000 0.605 23 K N 1.496 121.843 120.400 -0.088 0.000 2.230 23 K HA 0.090 4.428 4.320 0.029 0.000 0.253 23 K C 0.049 176.595 176.600 -0.091 0.000 1.008 23 K CA -0.282 55.963 56.287 -0.071 0.000 0.910 23 K CB 0.334 32.801 32.500 -0.055 0.000 0.994 23 K HN 0.615 nan 8.250 nan 0.000 0.495 24 D N 0.074 120.433 120.400 -0.069 0.000 2.434 24 D HA 0.075 4.732 4.640 0.029 0.000 0.252 24 D C 0.938 177.181 176.300 -0.094 0.000 1.185 24 D CA 1.682 55.639 54.000 -0.072 0.000 0.886 24 D CB 0.258 41.031 40.800 -0.044 0.000 1.148 24 D HN 0.667 nan 8.370 nan 0.000 0.483 25 G N 3.600 112.322 108.800 -0.130 0.000 2.176 25 G HA2 -0.351 3.627 3.960 0.029 0.000 0.253 25 G HA3 -0.351 3.627 3.960 0.029 0.000 0.253 25 G C 0.942 175.693 174.900 -0.249 0.000 0.979 25 G CA 0.562 45.564 45.100 -0.164 0.000 0.641 25 G HN 0.583 nan 8.290 nan 0.000 0.530 26 E N -0.783 119.260 120.200 -0.261 0.000 2.299 26 E HA 0.134 4.502 4.350 0.029 0.000 0.193 26 E C 0.775 177.039 176.600 -0.561 0.000 0.998 26 E CA 1.100 57.315 56.400 -0.307 0.000 0.851 26 E CB -0.044 29.540 29.700 -0.193 0.000 0.795 26 E HN 0.534 nan 8.360 nan 0.000 0.492 27 c N 1.758 119.967 118.600 -0.653 0.000 3.290 27 c HA 0.314 4.901 4.570 0.029 0.000 0.206 27 c C -1.695 171.759 174.090 -1.061 0.000 1.639 27 c CA -1.007 54.739 56.329 -0.972 0.000 1.408 27 c CB 0.474 42.658 42.510 -0.543 0.000 2.197 27 c HN 0.350 nan 8.230 nan 0.000 0.508 28 P HA -0.050 nan 4.420 nan 0.000 0.233 28 P C 0.838 177.892 177.300 -0.411 0.000 1.167 28 P CA 0.974 63.708 63.100 -0.611 0.000 0.770 28 P CB -0.002 31.436 31.700 -0.437 0.000 0.837 29 W N -0.256 120.988 121.300 -0.093 0.000 3.180 29 W HA 0.346 5.023 4.660 0.029 0.000 0.254 29 W C 0.647 177.160 176.519 -0.011 0.000 1.318 29 W CA -0.616 56.693 57.345 -0.060 0.000 1.608 29 W CB -1.523 27.899 29.460 -0.063 0.000 1.124 29 W HN -0.111 nan 8.180 nan 0.000 0.694 30 Q N 2.488 122.258 119.800 -0.050 0.000 2.313 30 Q HA 0.452 4.810 4.340 0.029 0.000 0.266 30 Q C -0.336 175.729 176.000 0.108 0.000 0.989 30 Q CA 0.261 56.094 55.803 0.049 0.000 0.890 30 Q CB 0.950 29.652 28.738 -0.059 0.000 1.200 30 Q HN 0.249 nan 8.270 nan 0.000 0.396 31 A N 3.932 126.833 122.820 0.135 0.000 2.356 31 A HA 0.757 5.094 4.320 0.029 0.000 0.323 31 A C -1.729 175.925 177.584 0.117 0.000 1.119 31 A CA -0.752 51.358 52.037 0.121 0.000 0.790 31 A CB 1.251 20.310 19.000 0.099 0.000 1.273 31 A HN 0.694 nan 8.150 nan 0.000 0.452 32 L N 1.603 122.868 121.223 0.071 0.000 2.356 32 L HA 0.559 4.917 4.340 0.029 0.000 0.277 32 L C -1.106 175.704 176.870 -0.100 0.000 0.996 32 L CA -0.299 54.533 54.840 -0.014 0.000 0.822 32 L CB 1.462 43.470 42.059 -0.085 0.000 1.256 32 L HN 0.624 nan 8.230 nan 0.000 0.413 33 L N 6.540 127.597 121.223 -0.276 0.000 2.281 33 L HA 0.453 4.811 4.340 0.029 0.000 0.285 33 L C -0.116 176.513 176.870 -0.402 0.000 1.074 33 L CA -0.434 54.165 54.840 -0.403 0.000 0.817 33 L CB 0.706 42.232 42.059 -0.889 0.000 1.168 33 L HN 0.629 nan 8.230 nan 0.000 0.434 34 I N 0.416 121.007 120.570 0.035 0.000 2.530 34 I HA 0.504 4.691 4.170 0.029 0.000 0.297 34 I C -0.056 176.324 176.117 0.438 0.000 1.011 34 I CA -0.954 60.465 61.300 0.198 0.000 1.107 34 I CB 1.723 39.774 38.000 0.085 0.000 1.285 34 I HN 0.531 nan 8.210 nan 0.000 0.436 35 N N 3.051 122.001 118.700 0.418 0.000 2.322 35 N HA 0.029 4.787 4.740 0.029 0.000 0.270 35 N C 0.593 176.192 175.510 0.149 0.000 1.286 35 N CA -0.149 53.054 53.050 0.255 0.000 0.948 35 N CB 0.330 38.879 38.487 0.103 0.000 1.164 35 N HN 0.795 nan 8.380 nan 0.000 0.551 36 E N -1.043 119.209 120.200 0.087 0.000 2.267 36 E HA -0.173 4.194 4.350 0.029 0.000 0.197 36 E C 0.163 176.787 176.600 0.040 0.000 0.998 36 E CA 1.229 57.659 56.400 0.052 0.000 0.830 36 E CB -0.051 29.665 29.700 0.027 0.000 0.751 36 E HN 0.646 nan 8.360 nan 0.000 0.491 37 E N -0.069 120.157 120.200 0.044 0.000 2.451 37 E HA 0.140 4.507 4.350 0.029 0.000 0.194 37 E C -0.522 176.098 176.600 0.034 0.000 1.027 37 E CA -0.023 56.396 56.400 0.032 0.000 0.914 37 E CB 0.160 29.876 29.700 0.026 0.000 1.054 37 E HN 0.157 nan 8.360 nan 0.000 0.461 38 N N 1.278 120.006 118.700 0.047 0.000 2.747 38 N HA -0.196 4.562 4.740 0.029 0.000 0.249 38 N C -1.115 174.413 175.510 0.030 0.000 1.107 38 N CA 0.854 53.924 53.050 0.033 0.000 0.707 38 N CB -1.450 37.040 38.487 0.005 0.000 1.054 38 N HN 0.420 nan 8.380 nan 0.000 0.555 39 E N -0.032 120.209 120.200 0.069 0.000 2.156 39 E HA 0.492 4.859 4.350 0.029 0.000 0.279 39 E C 0.949 177.627 176.600 0.131 0.000 0.965 39 E CA -0.630 55.815 56.400 0.074 0.000 0.789 39 E CB 1.101 30.849 29.700 0.081 0.000 1.098 39 E HN 0.294 nan 8.360 nan 0.000 0.397 40 G N 1.779 110.610 108.800 0.051 0.000 2.441 40 G HA2 0.220 4.197 3.960 0.029 0.000 0.243 40 G HA3 0.220 4.197 3.960 0.029 0.000 0.243 40 G C 0.019 175.000 174.900 0.135 0.000 1.281 40 G CA -0.212 44.896 45.100 0.013 0.000 0.854 40 G HN 0.650 nan 8.290 nan 0.000 0.560 41 F N -1.355 118.598 119.950 0.004 0.000 2.925 41 F HA 0.559 5.102 4.527 0.027 0.000 0.359 41 F C 0.145 175.946 175.800 0.001 0.000 1.038 41 F CA -1.252 56.753 58.000 0.009 0.000 1.130 41 F CB 0.170 39.168 39.000 -0.004 0.000 1.093 41 F HN 0.524 nan 8.300 nan 0.000 0.561 42 c N 0.678 118.952 118.600 -0.543 0.000 3.307 42 c HA 0.769 5.356 4.570 0.029 0.000 0.333 42 c C 0.568 174.477 174.090 -0.300 0.000 1.291 42 c CA -0.555 55.539 56.329 -0.391 0.000 1.273 42 c CB 1.173 43.360 42.510 -0.538 0.000 1.580 42 c HN 0.701 nan 8.230 nan 0.000 0.481 43 G N 0.125 108.844 108.800 -0.134 0.000 2.552 43 G HA2 0.812 4.790 3.960 0.029 0.000 0.318 43 G HA3 0.812 4.790 3.960 0.029 0.000 0.318 43 G C -0.295 174.574 174.900 -0.051 0.000 1.240 43 G CA 0.193 45.269 45.100 -0.040 0.000 1.002 43 G HN 1.329 nan 8.290 nan 0.000 0.493 44 G N -1.937 106.879 108.800 0.026 0.000 2.682 44 G HA2 0.579 4.557 3.960 0.029 0.000 0.290 44 G HA3 0.579 4.557 3.960 0.029 0.000 0.290 44 G C -1.312 173.662 174.900 0.123 0.000 1.425 44 G CA -0.405 44.729 45.100 0.058 0.000 0.807 44 G HN 0.678 nan 8.290 nan 0.000 0.482 45 T N 0.991 115.634 114.554 0.147 0.000 2.812 45 T HA 0.458 4.826 4.350 0.029 0.000 0.282 45 T C 0.217 175.028 174.700 0.185 0.000 0.990 45 T CA -0.210 62.005 62.100 0.192 0.000 0.960 45 T CB 1.289 70.267 68.868 0.183 0.000 0.948 45 T HN 0.422 nan 8.240 nan 0.000 0.438 46 I N 3.811 124.503 120.570 0.204 0.000 2.587 46 I HA 0.078 4.266 4.170 0.029 0.000 0.284 46 I C 1.004 177.229 176.117 0.179 0.000 1.134 46 I CA 0.118 61.532 61.300 0.189 0.000 1.410 46 I CB 0.530 38.639 38.000 0.182 0.000 1.392 46 I HN 0.602 nan 8.210 nan 0.000 0.545 47 L N 5.045 126.390 121.223 0.203 0.000 2.537 47 L HA 0.183 4.540 4.340 0.029 0.000 0.224 47 L C 0.748 177.752 176.870 0.223 0.000 1.065 47 L CA 0.242 55.194 54.840 0.186 0.000 0.860 47 L CB 0.094 42.270 42.059 0.195 0.000 1.086 47 L HN 0.831 nan 8.230 nan 0.000 0.482 48 S N -1.942 113.947 115.700 0.315 0.000 2.683 48 S HA 0.064 4.552 4.470 0.029 0.000 0.269 48 S C 0.390 175.210 174.600 0.365 0.000 1.165 48 S CA -0.256 58.185 58.200 0.401 0.000 0.840 48 S CB 0.961 64.381 63.200 0.367 0.000 1.169 48 S HN 0.260 nan 8.310 nan 0.000 0.490 49 E N 0.136 120.428 120.200 0.155 0.000 2.209 49 E HA -0.110 4.257 4.350 0.029 0.000 0.196 49 E C 0.616 176.962 176.600 -0.423 0.000 0.993 49 E CA 1.415 57.611 56.400 -0.340 0.000 0.819 49 E CB -0.461 28.874 29.700 -0.609 0.000 0.745 49 E HN 0.572 nan 8.360 nan 0.000 0.477 50 F N -0.820 119.101 119.950 -0.049 0.000 2.724 50 F HA 0.304 4.849 4.527 0.030 0.000 0.306 50 F C -0.055 175.502 175.800 -0.405 0.000 1.100 50 F CA -0.229 57.621 58.000 -0.250 0.000 1.255 50 F CB 0.635 39.424 39.000 -0.352 0.000 1.072 50 F HN -0.139 nan 8.300 nan 0.000 0.589 51 Y N 0.691 121.105 120.300 0.190 0.000 2.409 51 Y HA 0.568 5.133 4.550 0.026 0.000 0.343 51 Y C -0.222 175.754 175.900 0.127 0.000 0.973 51 Y CA -1.298 56.891 58.100 0.149 0.000 1.064 51 Y CB 1.592 40.133 38.460 0.136 0.000 1.207 51 Y HN -0.350 nan 8.280 nan 0.000 0.452 52 I N 4.554 125.286 120.570 0.269 0.000 2.465 52 I HA 0.256 4.444 4.170 0.029 0.000 0.291 52 I C -0.890 175.352 176.117 0.209 0.000 1.014 52 I CA -0.895 60.527 61.300 0.202 0.000 1.093 52 I CB 1.693 39.782 38.000 0.148 0.000 1.267 52 I HN 0.435 nan 8.210 nan 0.000 0.431 53 L N 5.792 127.126 121.223 0.185 0.000 2.292 53 L HA 0.665 5.022 4.340 0.029 0.000 0.284 53 L C 0.101 177.042 176.870 0.118 0.000 1.065 53 L CA 0.843 55.786 54.840 0.172 0.000 0.806 53 L CB 1.409 43.575 42.059 0.178 0.000 1.175 53 L HN 0.811 nan 8.230 nan 0.000 0.431 54 T N 3.004 117.607 114.554 0.082 0.000 2.671 54 T HA 0.800 5.168 4.350 0.029 0.000 0.300 54 T C -1.377 173.289 174.700 -0.056 0.000 1.238 54 T CA -0.090 62.009 62.100 -0.001 0.000 1.020 54 T CB 1.156 69.989 68.868 -0.057 0.000 1.503 54 T HN 0.850 nan 8.240 nan 0.000 0.497 55 A N 0.642 123.367 122.820 -0.158 0.000 2.309 55 A HA 0.731 5.069 4.320 0.029 0.000 0.298 55 A C 1.475 178.838 177.584 -0.367 0.000 1.165 55 A CA 0.231 52.127 52.037 -0.235 0.000 0.821 55 A CB 0.382 19.212 19.000 -0.283 0.000 1.102 55 A HN 1.198 nan 8.150 nan 0.000 0.500 56 A N 1.348 123.898 122.820 -0.450 0.000 1.940 56 A HA -0.195 4.142 4.320 0.029 0.000 0.219 56 A C 1.836 179.005 177.584 -0.691 0.000 1.176 56 A CA 1.928 53.573 52.037 -0.652 0.000 0.631 56 A CB -1.071 17.313 19.000 -1.026 0.000 0.814 56 A HN 1.121 nan 8.150 nan 0.000 0.446 57 H N -1.617 117.011 119.070 -0.737 0.000 2.489 57 H HA -0.106 4.466 4.556 0.027 0.000 0.293 57 H C 1.815 177.153 175.328 0.016 0.000 1.066 57 H CA 1.504 57.359 56.048 -0.321 0.000 1.305 57 H CB -0.815 28.627 29.762 -0.533 0.000 1.386 57 H HN 0.419 nan 8.280 nan 0.000 0.551 58 c N 1.185 119.467 118.600 -0.530 0.000 2.456 58 c HA 0.047 4.634 4.570 0.029 0.000 0.279 58 c C 2.874 176.894 174.090 -0.117 0.000 1.427 58 c CA 0.131 56.294 56.329 -0.277 0.000 1.778 58 c CB -1.017 41.262 42.510 -0.385 0.000 1.842 58 c HN 0.511 nan 8.230 nan 0.000 0.531 59 L N -1.134 119.987 121.223 -0.170 0.000 2.551 59 L HA -0.061 4.296 4.340 0.029 0.000 0.228 59 L C 0.283 176.981 176.870 -0.288 0.000 1.153 59 L CA 0.966 55.675 54.840 -0.218 0.000 0.851 59 L CB -0.418 41.453 42.059 -0.312 0.000 0.959 59 L HN 0.413 nan 8.230 nan 0.000 0.451 60 Y N 0.274 120.574 120.300 0.001 0.000 2.723 60 Y HA 0.509 5.070 4.550 0.018 0.000 0.374 60 Y C 1.061 176.961 175.900 -0.000 0.000 1.062 60 Y CA -1.100 57.022 58.100 0.036 0.000 1.321 60 Y CB -0.419 38.094 38.460 0.089 0.000 1.405 60 Y HN -0.003 nan 8.280 nan 0.000 0.583 61 A N 0.934 123.501 122.820 -0.422 0.000 2.645 61 A HA -0.103 4.234 4.320 0.029 0.000 0.233 61 A C 1.503 179.025 177.584 -0.103 0.000 1.100 61 A CA 0.405 52.217 52.037 -0.375 0.000 0.793 61 A CB 0.469 19.058 19.000 -0.686 0.000 1.028 61 A HN 0.764 nan 8.150 nan 0.000 0.516 62 K N 0.026 120.392 120.400 -0.056 0.000 2.076 62 K HA -0.021 4.316 4.320 0.029 0.000 0.204 62 K C 0.511 177.128 176.600 0.028 0.000 1.051 62 K CA 1.152 57.436 56.287 -0.006 0.000 0.949 62 K CB 0.025 32.518 32.500 -0.012 0.000 0.726 62 K HN 0.675 nan 8.250 nan 0.000 0.443 63 R N -0.303 120.224 120.500 0.044 0.000 2.771 63 R HA 0.407 4.764 4.340 0.029 0.000 0.274 63 R C -1.200 175.215 176.300 0.192 0.000 0.987 63 R CA -0.797 55.327 56.100 0.041 0.000 0.908 63 R CB 1.729 32.023 30.300 -0.010 0.000 1.213 63 R HN -0.041 nan 8.270 nan 0.000 0.468 64 F N -1.175 118.818 119.950 0.071 0.000 2.693 64 F HA 0.606 5.148 4.527 0.025 0.000 0.309 64 F C -1.395 174.472 175.800 0.113 0.000 1.129 64 F CA -1.190 56.908 58.000 0.164 0.000 0.948 64 F CB 1.347 40.573 39.000 0.377 0.000 1.315 64 F HN 0.377 nan 8.300 nan 0.000 0.447 65 K N 0.800 121.381 120.400 0.303 0.000 2.261 65 K HA 0.889 5.226 4.320 0.029 0.000 0.242 65 K C -1.854 174.909 176.600 0.271 0.000 1.083 65 K CA -1.146 55.249 56.287 0.181 0.000 0.880 65 K CB 2.275 34.824 32.500 0.082 0.000 1.353 65 K HN 0.527 nan 8.250 nan 0.000 0.486 66 V N 0.997 121.024 119.914 0.190 0.000 2.448 66 V HA 0.429 4.566 4.120 0.029 0.000 0.295 66 V C -0.449 175.730 176.094 0.142 0.000 1.025 66 V CA -0.841 61.555 62.300 0.161 0.000 0.859 66 V CB 1.384 33.302 31.823 0.158 0.000 0.988 66 V HN 0.671 nan 8.190 nan 0.000 0.431 67 R N 3.432 123.984 120.500 0.088 0.000 2.514 67 R HA 0.806 5.163 4.340 0.029 0.000 0.301 67 R C -0.968 175.382 176.300 0.082 0.000 0.962 67 R CA -0.398 55.746 56.100 0.073 0.000 0.882 67 R CB 1.945 32.241 30.300 -0.006 0.000 1.143 67 R HN 0.684 nan 8.270 nan 0.000 0.452 68 V N 0.927 120.908 119.914 0.111 0.000 2.919 68 V HA 0.949 5.086 4.120 0.029 0.000 0.316 68 V C 0.282 176.426 176.094 0.083 0.000 1.077 68 V CA 0.162 62.523 62.300 0.102 0.000 0.977 68 V CB 1.183 33.071 31.823 0.108 0.000 1.039 68 V HN 1.079 nan 8.190 nan 0.000 0.441 82 V N 3.968 123.802 119.914 -0.135 0.000 2.459 82 V HA 0.600 4.737 4.120 0.029 0.000 0.295 82 V C -0.450 175.492 176.094 -0.253 0.000 1.029 82 V CA -0.480 61.773 62.300 -0.078 0.000 0.874 82 V CB 1.685 33.477 31.823 -0.051 0.000 0.985 82 V HN 0.897 nan 8.190 nan 0.000 0.438 83 H N 2.735 121.805 119.070 0.001 0.000 2.600 83 H HA 0.461 5.034 4.556 0.029 0.000 0.357 83 H C -0.822 174.505 175.328 -0.002 0.000 1.106 83 H CA -0.786 55.259 56.048 -0.005 0.000 1.193 83 H CB 2.471 32.228 29.762 -0.008 0.000 1.594 83 H HN 0.594 nan 8.280 nan 0.000 0.526 84 E N 1.937 122.182 120.200 0.074 0.000 2.349 84 E HA 0.185 4.553 4.350 0.029 0.000 0.265 84 E C -0.080 176.527 176.600 0.012 0.000 1.064 84 E CA -0.703 55.706 56.400 0.014 0.000 0.886 84 E CB 2.217 31.906 29.700 -0.020 0.000 1.036 84 E HN 0.213 nan 8.360 nan 0.000 0.413 85 V N 2.262 122.139 119.914 -0.062 0.000 2.465 85 V HA 0.023 4.160 4.120 0.029 0.000 0.279 85 V C 1.547 177.599 176.094 -0.070 0.000 1.045 85 V CA 0.007 62.267 62.300 -0.068 0.000 0.938 85 V CB 1.383 33.117 31.823 -0.148 0.000 0.986 85 V HN 0.741 nan 8.190 nan 0.000 0.467 86 E N 3.726 123.899 120.200 -0.046 0.000 2.057 86 E HA 0.057 4.424 4.350 0.029 0.000 0.190 86 E C -0.124 176.447 176.600 -0.049 0.000 0.969 86 E CA 0.817 57.186 56.400 -0.051 0.000 0.812 86 E CB 0.740 30.406 29.700 -0.056 0.000 0.777 86 E HN 0.515 nan 8.360 nan 0.000 0.455 87 V N 1.592 121.485 119.914 -0.035 0.000 2.709 87 V HA 0.308 4.445 4.120 0.029 0.000 0.308 87 V C -0.600 175.510 176.094 0.027 0.000 1.062 87 V CA -0.908 61.386 62.300 -0.009 0.000 0.901 87 V CB 1.974 33.797 31.823 -0.001 0.000 1.003 87 V HN -0.028 nan 8.190 nan 0.000 0.425 88 V N 5.474 125.411 119.914 0.038 0.000 2.347 88 V HA 0.473 4.610 4.120 0.029 0.000 0.280 88 V C -0.155 175.996 176.094 0.094 0.000 1.021 88 V CA -0.217 62.135 62.300 0.086 0.000 0.847 88 V CB 1.415 33.290 31.823 0.086 0.000 0.990 88 V HN 0.705 nan 8.190 nan 0.000 0.444 89 I N 6.475 127.124 120.570 0.131 0.000 2.377 89 I HA 0.330 4.517 4.170 0.029 0.000 0.282 89 I C 0.429 176.720 176.117 0.290 0.000 1.091 89 I CA -0.440 60.947 61.300 0.146 0.000 1.207 89 I CB 0.461 38.487 38.000 0.044 0.000 1.429 89 I HN 0.634 nan 8.210 nan 0.000 0.491 90 K N 4.345 124.891 120.400 0.243 0.000 2.118 90 K HA 0.361 4.698 4.320 0.029 0.000 0.267 90 K C -0.002 176.793 176.600 0.325 0.000 0.991 90 K CA -0.687 55.746 56.287 0.244 0.000 0.916 90 K CB 1.444 34.008 32.500 0.106 0.000 1.041 90 K HN 0.332 nan 8.250 nan 0.000 0.455 91 H N 2.381 121.509 119.070 0.098 0.000 2.964 91 H HA -0.051 4.522 4.556 0.028 0.000 0.328 91 H C 0.497 175.873 175.328 0.079 0.000 1.030 91 H CA 0.877 56.908 56.048 -0.029 0.000 1.445 91 H CB 0.931 30.432 29.762 -0.434 0.000 1.449 91 H HN 0.936 nan 8.280 nan 0.000 0.581 92 N N 3.865 122.602 118.700 0.062 0.000 2.364 92 N HA -0.127 4.630 4.740 0.029 0.000 0.183 92 N C 0.876 176.448 175.510 0.102 0.000 1.022 92 N CA 0.974 54.081 53.050 0.095 0.000 0.883 92 N CB 0.171 38.674 38.487 0.026 0.000 0.965 92 N HN 0.421 nan 8.380 nan 0.000 0.438 93 R N -0.621 119.968 120.500 0.149 0.000 2.334 93 R HA 0.121 4.478 4.340 0.029 0.000 0.216 93 R C -0.307 175.945 176.300 -0.080 0.000 0.905 93 R CA -0.420 55.529 56.100 -0.252 0.000 1.064 93 R CB -0.684 28.898 30.300 -1.198 0.000 1.046 93 R HN 0.275 nan 8.270 nan 0.000 0.508 94 F N 2.392 122.355 119.950 0.022 0.000 2.629 94 F HA -0.049 4.488 4.527 0.017 0.000 0.377 94 F C -0.163 175.661 175.800 0.038 0.000 1.101 94 F CA 0.584 58.624 58.000 0.066 0.000 1.301 94 F CB 0.627 39.669 39.000 0.070 0.000 1.062 94 F HN -0.207 nan 8.300 nan 0.000 0.583 95 T N 7.360 121.367 114.554 -0.911 0.000 2.847 95 T HA 0.179 4.546 4.350 0.029 0.000 0.291 95 T C 0.776 174.798 174.700 -1.130 0.000 0.998 95 T CA -0.828 60.803 62.100 -0.782 0.000 0.967 95 T CB 1.683 70.368 68.868 -0.306 0.000 0.954 95 T HN 0.742 nan 8.240 nan 0.000 0.441 96 K N 1.886 121.726 120.400 -0.933 0.000 2.280 96 K HA -0.078 4.259 4.320 0.029 0.000 0.202 96 K C 1.617 178.102 176.600 -0.193 0.000 1.047 96 K CA 1.286 57.273 56.287 -0.500 0.000 0.942 96 K CB 0.235 32.521 32.500 -0.357 0.000 0.739 96 K HN 0.610 nan 8.250 nan 0.000 0.457 97 E N -0.974 119.075 120.200 -0.252 0.000 2.112 97 E HA -0.100 4.267 4.350 0.029 0.000 0.190 97 E C 1.584 178.016 176.600 -0.280 0.000 0.979 97 E CA 1.612 57.880 56.400 -0.220 0.000 0.814 97 E CB 0.258 29.858 29.700 -0.167 0.000 0.762 97 E HN 0.438 nan 8.360 nan 0.000 0.460 98 T N -3.702 110.706 114.554 -0.243 0.000 2.959 98 T HA 0.013 4.381 4.350 0.029 0.000 0.254 98 T C 0.276 174.825 174.700 -0.251 0.000 1.003 98 T CA -0.348 61.582 62.100 -0.284 0.000 0.950 98 T CB 0.129 68.917 68.868 -0.133 0.000 1.090 98 T HN 0.076 nan 8.240 nan 0.000 0.503 99 Y N 0.993 121.067 120.300 -0.377 0.000 4.668 99 Y HA -0.129 4.440 4.550 0.032 0.000 0.234 99 Y C 0.328 176.271 175.900 0.072 0.000 1.056 99 Y CA -0.047 57.977 58.100 -0.128 0.000 2.025 99 Y CB -2.505 35.829 38.460 -0.210 0.000 1.613 99 Y HN 0.432 nan 8.280 nan 0.000 0.653 100 D N -0.230 120.246 120.400 0.127 0.000 2.399 100 D HA 0.230 4.887 4.640 0.029 0.000 0.241 100 D C 0.567 177.054 176.300 0.311 0.000 1.133 100 D CA 0.578 54.675 54.000 0.161 0.000 0.890 100 D CB 0.032 40.931 40.800 0.165 0.000 1.201 100 D HN 0.089 nan 8.370 nan 0.000 0.432 101 F N 0.429 120.433 119.950 0.091 0.000 3.074 101 F HA -0.236 4.325 4.527 0.057 0.000 0.287 101 F C 0.506 176.255 175.800 -0.086 0.000 0.932 101 F CA 0.354 58.277 58.000 -0.129 0.000 0.995 101 F CB -1.319 37.509 39.000 -0.286 0.000 0.966 101 F HN 0.333 nan 8.300 nan 0.000 0.721 102 D N 2.177 122.648 120.400 0.118 0.000 2.608 102 D HA 0.425 5.083 4.640 0.029 0.000 0.224 102 D C -0.066 176.132 176.300 -0.171 0.000 1.123 102 D CA 0.360 54.397 54.000 0.062 0.000 1.030 102 D CB -0.009 40.916 40.800 0.207 0.000 1.093 102 D HN 0.453 nan 8.370 nan 0.000 0.497 103 I N 0.838 121.220 120.570 -0.314 0.000 2.692 103 I HA 0.651 4.839 4.170 0.029 0.000 0.293 103 I C -1.774 174.222 176.117 -0.201 0.000 1.200 103 I CA -0.576 60.524 61.300 -0.335 0.000 1.036 103 I CB 1.667 39.269 38.000 -0.664 0.000 1.258 103 I HN 0.221 nan 8.210 nan 0.000 0.421 104 A N 6.041 128.857 122.820 -0.006 0.000 2.556 104 A HA 0.845 5.182 4.320 0.029 0.000 0.294 104 A C -1.955 175.793 177.584 0.273 0.000 1.091 104 A CA -0.524 51.622 52.037 0.183 0.000 0.704 104 A CB 2.098 21.135 19.000 0.061 0.000 1.300 104 A HN 0.419 nan 8.150 nan 0.000 0.406 105 V N 1.629 121.739 119.914 0.326 0.000 2.540 105 V HA 0.487 4.624 4.120 0.029 0.000 0.302 105 V C -0.725 175.516 176.094 0.244 0.000 1.035 105 V CA -0.361 62.102 62.300 0.272 0.000 0.873 105 V CB 1.539 33.493 31.823 0.219 0.000 0.992 105 V HN 0.716 nan 8.190 nan 0.000 0.428 106 L N 5.060 126.427 121.223 0.241 0.000 2.287 106 L HA 0.632 4.989 4.340 0.029 0.000 0.287 106 L C 0.177 177.122 176.870 0.124 0.000 1.022 106 L CA -0.472 54.480 54.840 0.186 0.000 0.814 106 L CB 1.298 43.473 42.059 0.193 0.000 1.217 106 L HN 0.536 nan 8.230 nan 0.000 0.420 107 R N 3.877 124.385 120.500 0.013 0.000 2.254 107 R HA 0.538 4.895 4.340 0.029 0.000 0.318 107 R C -0.883 175.344 176.300 -0.121 0.000 1.031 107 R CA -0.562 55.379 56.100 -0.265 0.000 0.905 107 R CB 0.790 30.913 30.300 -0.294 0.000 1.050 107 R HN 0.620 nan 8.270 nan 0.000 0.456 108 L N 4.759 125.938 121.223 -0.074 0.000 2.399 108 L HA 0.227 4.584 4.340 0.029 0.000 0.266 108 L C 1.454 178.397 176.870 0.122 0.000 1.114 108 L CA -0.319 54.545 54.840 0.041 0.000 0.804 108 L CB 1.231 43.302 42.059 0.020 0.000 1.146 108 L HN 0.648 nan 8.230 nan 0.000 0.451 109 K N 0.156 120.614 120.400 0.097 0.000 2.155 109 K HA -0.021 4.316 4.320 0.029 0.000 0.203 109 K C 0.334 177.041 176.600 0.178 0.000 1.052 109 K CA 0.999 57.343 56.287 0.095 0.000 0.948 109 K CB 0.023 32.549 32.500 0.044 0.000 0.728 109 K HN 0.790 nan 8.250 nan 0.000 0.448 110 T N -0.027 114.643 114.554 0.193 0.000 2.886 110 T HA 0.330 4.697 4.350 0.029 0.000 0.292 110 T C -2.979 171.724 174.700 0.004 0.000 1.012 110 T CA -2.390 59.802 62.100 0.153 0.000 0.982 110 T CB 2.421 71.352 68.868 0.105 0.000 1.018 110 T HN -0.205 nan 8.240 nan 0.000 0.451 111 P HA 0.326 nan 4.420 nan 0.000 0.271 111 P C -0.191 176.848 177.300 -0.435 0.000 1.216 111 P CA -0.524 62.086 63.100 -0.816 0.000 0.776 111 P CB 0.689 31.763 31.700 -1.045 0.000 0.881 112 I N 1.718 121.945 120.570 -0.573 0.000 2.588 112 I HA 0.036 4.224 4.170 0.029 0.000 0.283 112 I C 0.953 176.795 176.117 -0.457 0.000 1.119 112 I CA 0.548 61.581 61.300 -0.445 0.000 1.419 112 I CB 0.172 37.944 38.000 -0.381 0.000 1.394 112 I HN 0.213 nan 8.210 nan 0.000 0.562 113 T N 7.122 121.546 114.554 -0.217 0.000 2.747 113 T HA 0.331 4.698 4.350 0.029 0.000 0.301 113 T C -0.135 174.532 174.700 -0.055 0.000 0.952 113 T CA -0.376 61.605 62.100 -0.199 0.000 0.983 113 T CB -0.233 68.592 68.868 -0.072 0.000 0.930 113 T HN 0.069 nan 8.240 nan 0.000 0.494 114 F N 4.674 124.609 119.950 -0.025 0.000 2.518 114 F HA 0.472 5.016 4.527 0.028 0.000 0.359 114 F C 1.359 177.155 175.800 -0.007 0.000 1.118 114 F CA -0.785 57.208 58.000 -0.012 0.000 1.287 114 F CB 0.227 39.224 39.000 -0.004 0.000 1.132 114 F HN 0.560 nan 8.300 nan 0.000 0.587 115 R N 1.357 121.976 120.500 0.198 0.000 2.789 115 R HA 0.484 4.842 4.340 0.029 0.000 0.279 115 R C -1.291 175.041 176.300 0.052 0.000 1.010 115 R CA -1.273 54.884 56.100 0.095 0.000 0.855 115 R CB 0.683 31.024 30.300 0.069 0.000 1.312 115 R HN 0.394 nan 8.270 nan 0.000 0.479 116 M N 2.586 122.200 119.600 0.023 0.000 2.255 116 M HA 0.055 4.552 4.480 0.029 0.000 0.356 116 M C 0.042 176.331 176.300 -0.018 0.000 1.338 116 M CA 1.234 56.531 55.300 -0.006 0.000 0.962 116 M CB -0.565 32.030 32.600 -0.008 0.000 1.877 116 M HN 0.774 nan 8.290 nan 0.000 0.463 117 N N 1.796 120.460 118.700 -0.060 0.000 2.936 117 N HA -0.153 4.605 4.740 0.029 0.000 0.236 117 N C -1.270 174.196 175.510 -0.073 0.000 0.930 117 N CA 1.128 54.124 53.050 -0.091 0.000 0.966 117 N CB -1.041 37.412 38.487 -0.057 0.000 1.090 117 N HN 0.497 nan 8.380 nan 0.000 0.592 118 V N 0.133 120.032 119.914 -0.025 0.000 2.439 118 V HA 0.820 4.958 4.120 0.029 0.000 0.277 118 V C -0.100 176.002 176.094 0.013 0.000 1.008 118 V CA -0.161 62.163 62.300 0.041 0.000 0.846 118 V CB 1.520 33.424 31.823 0.135 0.000 1.031 118 V HN 0.351 nan 8.190 nan 0.000 0.441 119 A N 6.573 129.308 122.820 -0.141 0.000 2.604 119 A HA 1.006 5.343 4.320 0.029 0.000 0.295 119 A C -3.257 174.151 177.584 -0.293 0.000 1.067 119 A CA -1.386 50.381 52.037 -0.451 0.000 0.683 119 A CB 2.476 21.320 19.000 -0.260 0.000 1.281 119 A HN 0.440 nan 8.150 nan 0.000 0.407 120 P HA 0.501 nan 4.420 nan 0.000 0.277 120 P C -0.153 177.157 177.300 0.016 0.000 1.240 120 P CA 0.031 63.053 63.100 -0.130 0.000 0.798 120 P CB 1.427 33.025 31.700 -0.171 0.000 0.979 121 A N 1.738 124.567 122.820 0.014 0.000 2.286 121 A HA 0.393 4.731 4.320 0.029 0.000 0.286 121 A C 0.148 177.635 177.584 -0.162 0.000 1.097 121 A CA -0.404 51.487 52.037 -0.243 0.000 0.821 121 A CB -0.082 18.640 19.000 -0.463 0.000 1.076 121 A HN 0.631 nan 8.150 nan 0.000 0.490 122 C N 1.185 120.331 119.300 -0.257 0.000 2.536 122 C HA 0.482 4.960 4.460 0.029 0.000 0.396 122 C C 0.904 175.937 174.990 0.070 0.000 1.279 122 C CA -0.325 58.598 59.018 -0.158 0.000 2.148 122 C CB -0.833 26.622 27.740 -0.473 0.000 2.584 122 C HN 0.729 nan 8.230 nan 0.000 0.579 123 L N 1.394 122.704 121.223 0.146 0.000 2.569 123 L HA 0.425 4.782 4.340 0.029 0.000 0.247 123 L C 0.501 177.549 176.870 0.297 0.000 1.135 123 L CA -0.427 54.539 54.840 0.210 0.000 0.812 123 L CB 0.380 42.525 42.059 0.143 0.000 1.431 123 L HN 0.638 nan 8.230 nan 0.000 0.499 124 E N -0.208 120.037 120.200 0.075 0.000 2.191 124 E HA 0.182 4.549 4.350 0.029 0.000 0.278 124 E C 0.243 176.891 176.600 0.080 0.000 0.972 124 E CA -0.401 56.034 56.400 0.059 0.000 0.804 124 E CB 2.148 31.855 29.700 0.011 0.000 1.110 124 E HN 0.345 nan 8.360 nan 0.000 0.394 125 R N 2.501 123.032 120.500 0.052 0.000 2.080 125 R HA -0.202 4.156 4.340 0.029 0.000 0.236 125 R C 0.914 177.212 176.300 -0.004 0.000 1.137 125 R CA 2.126 58.240 56.100 0.024 0.000 0.943 125 R CB 0.032 30.344 30.300 0.020 0.000 0.846 125 R HN 0.535 nan 8.270 nan 0.000 0.431 126 D N -0.572 119.835 120.400 0.010 0.000 2.092 126 D HA -0.212 4.446 4.640 0.029 0.000 0.193 126 D C 1.357 177.645 176.300 -0.020 0.000 0.994 126 D CA 1.327 55.321 54.000 -0.010 0.000 0.828 126 D CB -0.491 40.313 40.800 0.006 0.000 0.963 126 D HN 0.384 nan 8.370 nan 0.000 0.450 127 W N 1.698 122.894 121.300 -0.174 0.000 2.358 127 W HA -0.136 4.541 4.660 0.028 0.000 0.303 127 W C 2.349 178.689 176.519 -0.299 0.000 1.208 127 W CA 2.310 59.507 57.345 -0.246 0.000 1.274 127 W CB -0.404 28.887 29.460 -0.282 0.000 1.138 127 W HN -0.021 nan 8.180 nan 0.000 0.515 128 A N 0.201 122.915 122.820 -0.178 0.000 1.902 128 A HA -0.246 4.091 4.320 0.029 0.000 0.217 128 A C 1.833 179.178 177.584 -0.398 0.000 1.181 128 A CA 2.020 53.849 52.037 -0.346 0.000 0.623 128 A CB -0.875 18.048 19.000 -0.127 0.000 0.818 128 A HN 0.485 nan 8.150 nan 0.000 0.443 129 E N 0.286 120.317 120.200 -0.281 0.000 2.051 129 E HA -0.126 4.241 4.350 0.029 0.000 0.192 129 E C 1.775 178.174 176.600 -0.334 0.000 0.991 129 E CA 1.386 57.621 56.400 -0.274 0.000 0.799 129 E CB -0.242 29.347 29.700 -0.184 0.000 0.748 129 E HN 0.708 nan 8.360 nan 0.000 0.449 130 S N 0.602 116.097 115.700 -0.342 0.000 2.942 130 S HA 0.025 4.512 4.470 0.029 0.000 0.244 130 S C 1.054 175.376 174.600 -0.463 0.000 1.011 130 S CA -0.018 57.979 58.200 -0.337 0.000 1.102 130 S CB -0.084 62.963 63.200 -0.254 0.000 0.812 130 S HN 0.172 nan 8.310 nan 0.000 0.486 131 M N 0.183 119.418 119.600 -0.609 0.000 2.826 131 M HA -0.214 4.283 4.480 0.029 0.000 0.156 131 M C 1.282 177.031 176.300 -0.919 0.000 0.684 131 M CA 2.144 56.934 55.300 -0.850 0.000 0.593 131 M CB -3.217 29.022 32.600 -0.602 0.000 2.167 131 M HN 0.838 nan 8.290 nan 0.000 0.277 132 T N -3.001 111.178 114.554 -0.625 0.000 3.069 132 T HA 0.214 4.582 4.350 0.029 0.000 0.252 132 T C 0.790 175.284 174.700 -0.344 0.000 1.053 132 T CA -0.170 61.658 62.100 -0.453 0.000 0.964 132 T CB 0.474 69.144 68.868 -0.330 0.000 1.005 132 T HN 0.363 nan 8.240 nan 0.000 0.532 133 Q N 1.484 121.078 119.800 -0.343 0.000 2.454 133 Q HA 0.254 4.611 4.340 0.029 0.000 0.247 133 Q C 1.027 177.012 176.000 -0.025 0.000 1.028 133 Q CA -0.165 55.565 55.803 -0.121 0.000 0.910 133 Q CB 0.869 29.604 28.738 -0.004 0.000 1.276 133 Q HN 0.160 nan 8.270 nan 0.000 0.489 134 K N 0.407 120.837 120.400 0.050 0.000 2.097 134 K HA -0.040 4.297 4.320 0.029 0.000 0.205 134 K C 1.127 177.859 176.600 0.220 0.000 1.050 134 K CA 1.122 57.468 56.287 0.098 0.000 0.938 134 K CB -0.057 32.472 32.500 0.049 0.000 0.718 134 K HN 0.866 nan 8.250 nan 0.000 0.442 135 T N -2.916 111.770 114.554 0.221 0.000 2.883 135 T HA 0.687 5.054 4.350 0.029 0.000 0.296 135 T C 0.077 174.827 174.700 0.084 0.000 1.117 135 T CA -0.727 61.448 62.100 0.124 0.000 1.006 135 T CB 2.457 71.350 68.868 0.043 0.000 1.191 135 T HN 0.110 nan 8.240 nan 0.000 0.508 136 G N 0.224 108.924 108.800 -0.166 0.000 3.015 136 G HA2 0.705 4.683 3.960 0.029 0.000 0.281 136 G HA3 0.705 4.683 3.960 0.029 0.000 0.281 136 G C -1.462 173.246 174.900 -0.320 0.000 1.386 136 G CA -1.020 43.882 45.100 -0.330 0.000 0.959 136 G HN 0.784 nan 8.290 nan 0.000 0.522 137 I N 0.825 121.167 120.570 -0.379 0.000 2.447 137 I HA 0.406 4.594 4.170 0.029 0.000 0.287 137 I C -0.463 175.566 176.117 -0.146 0.000 1.023 137 I CA -0.831 60.382 61.300 -0.145 0.000 1.083 137 I CB 0.974 39.005 38.000 0.052 0.000 1.245 137 I HN 0.265 nan 8.210 nan 0.000 0.434 138 V N 6.368 126.263 119.914 -0.030 0.000 2.630 138 V HA 0.834 4.971 4.120 0.029 0.000 0.305 138 V C -0.048 176.091 176.094 0.076 0.000 1.046 138 V CA -0.012 62.346 62.300 0.097 0.000 0.934 138 V CB 2.055 34.019 31.823 0.235 0.000 1.003 138 V HN 1.000 nan 8.190 nan 0.000 0.451 139 S N 3.641 119.391 115.700 0.083 0.000 2.579 139 S HA 1.020 5.507 4.470 0.029 0.000 0.272 139 S C -0.464 174.112 174.600 -0.041 0.000 1.141 139 S CA -0.110 58.086 58.200 -0.007 0.000 0.843 139 S CB 1.782 64.960 63.200 -0.038 0.000 1.122 139 S HN 1.982 nan 8.310 nan 0.000 0.468 140 G N -0.234 108.467 108.800 -0.165 0.000 2.316 140 G HA2 0.451 4.428 3.960 0.029 0.000 0.296 140 G HA3 0.451 4.428 3.960 0.029 0.000 0.296 140 G C -1.120 173.603 174.900 -0.294 0.000 1.399 140 G CA -0.812 44.179 45.100 -0.181 0.000 0.833 140 G HN 0.588 nan 8.290 nan 0.000 0.565 141 F N 1.269 121.220 119.950 0.002 0.000 2.664 141 F HA 0.372 4.916 4.527 0.028 0.000 0.303 141 F C 1.962 177.771 175.800 0.015 0.000 1.092 141 F CA 0.292 58.294 58.000 0.003 0.000 1.305 141 F CB 0.747 39.743 39.000 -0.006 0.000 1.054 141 F HN 0.660 nan 8.300 nan 0.000 0.565 142 G N 0.536 109.426 108.800 0.151 0.000 2.583 142 G HA2 0.173 4.150 3.960 0.029 0.000 0.275 142 G HA3 0.173 4.150 3.960 0.029 0.000 0.275 142 G C 0.111 175.068 174.900 0.095 0.000 1.342 142 G CA -0.728 44.441 45.100 0.115 0.000 1.030 142 G HN 0.115 nan 8.290 nan 0.000 0.520 143 R N -1.059 119.492 120.500 0.085 0.000 2.698 143 R HA 0.115 4.472 4.340 0.029 0.000 0.266 143 R C 1.438 177.784 176.300 0.076 0.000 1.026 143 R CA 0.817 56.967 56.100 0.084 0.000 1.102 143 R CB 0.276 30.627 30.300 0.084 0.000 0.978 143 R HN 0.648 nan 8.270 nan 0.000 0.436 144 T N -1.962 112.645 114.554 0.090 0.000 3.086 144 T HA 0.065 4.433 4.350 0.029 0.000 0.250 144 T C 0.245 175.026 174.700 0.135 0.000 1.074 144 T CA 0.117 62.270 62.100 0.088 0.000 0.988 144 T CB -0.125 68.789 68.868 0.076 0.000 0.988 144 T HN 0.794 nan 8.240 nan 0.000 0.530 148 K N 1.099 121.723 120.400 0.373 0.000 2.981 148 K HA 0.372 4.709 4.320 0.029 0.000 0.213 148 K C 0.048 176.758 176.600 0.184 0.000 1.154 148 K CA 0.110 56.548 56.287 0.253 0.000 1.111 148 K CB 1.614 34.236 32.500 0.203 0.000 0.975 148 K HN 0.129 nan 8.250 nan 0.000 0.462 149 G N 0.016 108.929 108.800 0.188 0.000 3.262 149 G HA2 0.338 4.316 3.960 0.029 0.000 0.229 149 G HA3 0.338 4.316 3.960 0.029 0.000 0.229 149 G C -0.879 174.073 174.900 0.085 0.000 1.280 149 G CA -0.405 44.758 45.100 0.104 0.000 0.951 149 G HN -0.022 nan 8.290 nan 0.000 0.589 150 E N 0.171 120.414 120.200 0.071 0.000 2.222 150 E HA 0.286 4.654 4.350 0.029 0.000 0.267 150 E C -0.158 176.488 176.600 0.076 0.000 0.963 150 E CA -0.404 56.034 56.400 0.065 0.000 0.837 150 E CB 1.790 31.519 29.700 0.048 0.000 1.183 150 E HN 0.438 nan 8.360 nan 0.000 0.403 151 Q N 0.340 120.187 119.800 0.079 0.000 2.492 151 Q HA 0.145 4.503 4.340 0.029 0.000 0.238 151 Q C -0.009 176.049 176.000 0.098 0.000 1.045 151 Q CA 0.165 56.025 55.803 0.095 0.000 0.934 151 Q CB 0.637 29.436 28.738 0.102 0.000 1.276 151 Q HN 0.252 nan 8.270 nan 0.000 0.521 152 S N -0.415 115.360 115.700 0.126 0.000 2.525 152 S HA 0.134 4.622 4.470 0.029 0.000 0.278 152 S C 1.004 175.714 174.600 0.183 0.000 1.234 152 S CA -0.416 57.862 58.200 0.129 0.000 1.058 152 S CB 0.892 64.155 63.200 0.105 0.000 0.983 152 S HN 0.695 nan 8.310 nan 0.000 0.495 153 T N 2.708 117.343 114.554 0.135 0.000 2.896 153 T HA 0.143 4.510 4.350 0.029 0.000 0.263 153 T C 0.705 175.542 174.700 0.230 0.000 1.050 153 T CA 0.495 62.676 62.100 0.135 0.000 1.140 153 T CB -0.069 68.842 68.868 0.071 0.000 0.877 153 T HN 0.433 nan 8.240 nan 0.000 0.457 154 R N 1.146 121.758 120.500 0.187 0.000 2.428 154 R HA 0.503 4.861 4.340 0.029 0.000 0.294 154 R C -0.540 175.796 176.300 0.061 0.000 1.000 154 R CA -1.067 55.129 56.100 0.159 0.000 0.960 154 R CB 1.141 31.478 30.300 0.061 0.000 1.076 154 R HN 0.230 nan 8.270 nan 0.000 0.475 155 L N 2.671 123.831 121.223 -0.105 0.000 2.455 155 L HA 0.104 4.461 4.340 0.029 0.000 0.272 155 L C -0.147 176.530 176.870 -0.323 0.000 1.174 155 L CA 0.937 55.415 54.840 -0.603 0.000 0.869 155 L CB 0.158 41.817 42.059 -0.666 0.000 1.130 155 L HN 0.420 nan 8.230 nan 0.000 0.474 156 K N 6.302 126.515 120.400 -0.312 0.000 2.221 156 K HA 0.726 5.063 4.320 0.029 0.000 0.243 156 K C -0.730 175.779 176.600 -0.151 0.000 0.968 156 K CA -0.776 55.411 56.287 -0.166 0.000 0.846 156 K CB 2.002 34.445 32.500 -0.094 0.000 1.141 156 K HN 0.737 nan 8.250 nan 0.000 0.434 157 M N 0.464 120.009 119.600 -0.090 0.000 2.619 157 M HA 0.686 5.183 4.480 0.029 0.000 0.297 157 M C -1.688 174.601 176.300 -0.018 0.000 1.229 157 M CA -1.279 53.989 55.300 -0.053 0.000 0.860 157 M CB 1.968 34.535 32.600 -0.056 0.000 1.741 157 M HN 0.476 nan 8.290 nan 0.000 0.462 158 L N 1.066 122.292 121.223 0.004 0.000 2.543 158 L HA 0.496 4.854 4.340 0.029 0.000 0.265 158 L C -1.332 175.545 176.870 0.012 0.000 0.945 158 L CA 0.013 54.861 54.840 0.015 0.000 0.869 158 L CB 2.431 44.507 42.059 0.028 0.000 1.294 158 L HN 0.965 nan 8.230 nan 0.000 0.405 159 E N 3.504 123.711 120.200 0.012 0.000 2.257 159 E HA 0.537 4.905 4.350 0.029 0.000 0.278 159 E C -1.099 175.500 176.600 -0.002 0.000 1.049 159 E CA -0.536 55.864 56.400 0.001 0.000 0.876 159 E CB 0.932 30.642 29.700 0.017 0.000 1.035 159 E HN 0.541 nan 8.360 nan 0.000 0.419 160 V N 2.780 122.673 119.914 -0.035 0.000 2.444 160 V HA 0.521 4.658 4.120 0.029 0.000 0.294 160 V C -2.547 173.514 176.094 -0.055 0.000 1.022 160 V CA -2.861 59.425 62.300 -0.022 0.000 0.850 160 V CB 1.141 32.959 31.823 -0.009 0.000 0.992 160 V HN 0.612 nan 8.190 nan 0.000 0.426 161 P HA 0.187 nan 4.420 nan 0.000 0.268 161 P C -0.767 176.525 177.300 -0.013 0.000 1.205 161 P CA 0.252 63.360 63.100 0.014 0.000 0.771 161 P CB 0.101 31.821 31.700 0.034 0.000 0.858 162 Y N 1.077 121.380 120.300 0.006 0.000 2.597 162 Y HA 0.155 4.722 4.550 0.028 0.000 0.336 162 Y C 0.887 176.742 175.900 -0.075 0.000 1.216 162 Y CA 0.598 58.690 58.100 -0.013 0.000 1.463 162 Y CB 0.319 38.741 38.460 -0.062 0.000 1.303 162 Y HN 0.070 nan 8.280 nan 0.000 0.576 163 V N 4.183 124.125 119.914 0.046 0.000 2.495 163 V HA 0.073 4.210 4.120 0.029 0.000 0.298 163 V C -0.110 175.929 176.094 -0.093 0.000 1.031 163 V CA -1.418 60.787 62.300 -0.159 0.000 0.871 163 V CB 1.602 33.095 31.823 -0.551 0.000 0.988 163 V HN 0.755 nan 8.190 nan 0.000 0.432 164 D N 3.719 124.063 120.400 -0.095 0.000 2.648 164 D HA -0.092 4.566 4.640 0.029 0.000 0.229 164 D C 1.265 177.534 176.300 -0.052 0.000 1.119 164 D CA 0.317 54.280 54.000 -0.061 0.000 0.850 164 D CB 0.798 41.568 40.800 -0.050 0.000 1.169 164 D HN 0.614 nan 8.370 nan 0.000 0.489 165 R N 3.787 124.273 120.500 -0.023 0.000 2.091 165 R HA -0.190 4.168 4.340 0.029 0.000 0.238 165 R C 1.699 178.004 176.300 0.008 0.000 1.136 165 R CA 2.022 58.123 56.100 0.001 0.000 0.959 165 R CB -0.010 30.293 30.300 0.006 0.000 0.856 165 R HN 0.589 nan 8.270 nan 0.000 0.437 166 N N -0.450 118.251 118.700 0.002 0.000 2.084 166 N HA -0.123 4.635 4.740 0.029 0.000 0.190 166 N C 1.708 177.234 175.510 0.027 0.000 1.030 166 N CA 1.524 54.583 53.050 0.013 0.000 0.849 166 N CB -0.060 38.431 38.487 0.007 0.000 1.012 166 N HN 0.095 nan 8.380 nan 0.000 0.423 167 S N 0.176 115.886 115.700 0.016 0.000 2.374 167 S HA -0.209 4.278 4.470 0.029 0.000 0.227 167 S C 2.201 176.866 174.600 0.108 0.000 1.037 167 S CA 0.799 59.028 58.200 0.049 0.000 1.024 167 S CB -0.472 62.730 63.200 0.002 0.000 0.861 167 S HN 0.515 nan 8.310 nan 0.000 0.456 168 c N 1.727 120.354 118.600 0.045 0.000 2.476 168 c HA 0.032 4.620 4.570 0.029 0.000 0.278 168 c C 2.507 176.675 174.090 0.130 0.000 1.274 168 c CA 0.709 57.105 56.329 0.111 0.000 1.713 168 c CB -1.056 41.468 42.510 0.024 0.000 2.039 168 c HN 0.539 nan 8.230 nan 0.000 0.484 169 K N 0.243 120.695 120.400 0.087 0.000 2.103 169 K HA -0.124 4.213 4.320 0.029 0.000 0.207 169 K C 1.799 178.444 176.600 0.074 0.000 1.048 169 K CA 1.333 57.670 56.287 0.083 0.000 0.930 169 K CB -0.292 32.244 32.500 0.061 0.000 0.716 169 K HN 0.513 nan 8.250 nan 0.000 0.444 170 L N 0.859 122.125 121.223 0.072 0.000 2.191 170 L HA -0.179 4.179 4.340 0.029 0.000 0.212 170 L C 2.449 179.355 176.870 0.060 0.000 1.103 170 L CA 1.312 56.187 54.840 0.059 0.000 0.769 170 L CB -0.327 41.768 42.059 0.059 0.000 0.908 170 L HN 0.272 nan 8.230 nan 0.000 0.438 171 S N -2.890 112.869 115.700 0.098 0.000 2.478 171 S HA 0.009 4.497 4.470 0.029 0.000 0.222 171 S C 1.080 175.706 174.600 0.043 0.000 1.008 171 S CA -0.143 58.098 58.200 0.067 0.000 0.928 171 S CB 0.098 63.367 63.200 0.115 0.000 0.781 171 S HN 0.199 nan 8.310 nan 0.000 0.518 172 S N 0.817 116.564 115.700 0.079 0.000 2.480 172 S HA 0.481 4.968 4.470 0.029 0.000 0.286 172 S C 0.755 175.367 174.600 0.019 0.000 1.180 172 S CA -0.658 57.608 58.200 0.111 0.000 1.075 172 S CB 1.130 64.461 63.200 0.217 0.000 0.996 172 S HN 0.350 nan 8.310 nan 0.000 0.487 173 S N 3.759 119.401 115.700 -0.096 0.000 2.481 173 S HA 0.191 4.678 4.470 0.029 0.000 0.231 173 S C -0.299 173.905 174.600 -0.661 0.000 0.996 173 S CA 0.676 58.612 58.200 -0.440 0.000 0.942 173 S CB -0.197 62.583 63.200 -0.700 0.000 0.768 173 S HN 0.665 nan 8.310 nan 0.000 0.520 174 F N -0.106 119.898 119.950 0.091 0.000 2.579 174 F HA 0.506 5.051 4.527 0.030 0.000 0.324 174 F C 0.055 175.918 175.800 0.105 0.000 1.058 174 F CA -1.619 56.387 58.000 0.010 0.000 0.944 174 F CB 0.680 39.549 39.000 -0.219 0.000 1.245 174 F HN -0.136 nan 8.300 nan 0.000 0.477 175 I N 3.602 124.306 120.570 0.224 0.000 2.683 175 I HA 0.081 4.269 4.170 0.029 0.000 0.286 175 I C -0.778 175.505 176.117 0.276 0.000 1.175 175 I CA 0.043 61.450 61.300 0.179 0.000 1.429 175 I CB 0.159 38.219 38.000 0.100 0.000 1.371 175 I HN 0.247 nan 8.210 nan 0.000 0.569 176 I N 7.565 128.279 120.570 0.239 0.000 2.328 176 I HA 0.191 4.378 4.170 0.029 0.000 0.287 176 I C 0.690 176.896 176.117 0.147 0.000 1.012 176 I CA -0.272 61.173 61.300 0.242 0.000 1.195 176 I CB 0.778 38.885 38.000 0.179 0.000 1.350 176 I HN 0.575 nan 8.210 nan 0.000 0.464 177 T N 2.595 117.230 114.554 0.135 0.000 2.849 177 T HA 0.250 4.618 4.350 0.029 0.000 0.276 177 T C 1.093 175.811 174.700 0.030 0.000 0.971 177 T CA -0.560 61.576 62.100 0.060 0.000 0.949 177 T CB 0.995 69.874 68.868 0.018 0.000 1.093 177 T HN 0.643 nan 8.240 nan 0.000 0.545 178 Q N 0.403 120.189 119.800 -0.023 0.000 2.364 178 Q HA -0.054 4.303 4.340 0.029 0.000 0.207 178 Q C 0.984 176.931 176.000 -0.088 0.000 0.970 178 Q CA 1.004 56.777 55.803 -0.051 0.000 0.888 178 Q CB -0.397 28.296 28.738 -0.076 0.000 0.951 178 Q HN 0.532 nan 8.270 nan 0.000 0.469 179 N N -0.025 118.604 118.700 -0.119 0.000 2.322 179 N HA 0.213 4.971 4.740 0.029 0.000 0.194 179 N C -0.355 175.213 175.510 0.098 0.000 1.126 179 N CA 0.442 53.431 53.050 -0.102 0.000 0.845 179 N CB 0.385 38.721 38.487 -0.252 0.000 0.976 179 N HN 0.355 nan 8.380 nan 0.000 0.475 180 M N -0.001 119.667 119.600 0.114 0.000 2.572 180 M HA 0.465 4.963 4.480 0.029 0.000 0.299 180 M C -1.047 175.374 176.300 0.203 0.000 1.205 180 M CA -1.065 54.319 55.300 0.140 0.000 0.876 180 M CB 2.564 35.250 32.600 0.143 0.000 1.728 180 M HN -0.058 nan 8.290 nan 0.000 0.458 181 F N -0.911 119.061 119.950 0.037 0.000 2.650 181 F HA 0.906 5.450 4.527 0.028 0.000 0.320 181 F C -1.575 174.227 175.800 0.004 0.000 1.091 181 F CA -1.222 56.783 58.000 0.008 0.000 0.962 181 F CB 0.991 39.996 39.000 0.009 0.000 1.363 181 F HN 0.541 nan 8.300 nan 0.000 0.482 182 c N 1.915 120.576 118.600 0.102 0.000 2.493 182 c HA 1.001 5.588 4.570 0.029 0.000 0.326 182 c C -0.028 174.073 174.090 0.018 0.000 1.200 182 c CA -0.272 56.037 56.329 -0.034 0.000 1.739 182 c CB 0.486 42.951 42.510 -0.076 0.000 2.300 182 c HN 1.125 nan 8.230 nan 0.000 0.500 183 A N 1.687 124.502 122.820 -0.007 0.000 2.594 183 A HA 1.001 5.338 4.320 0.029 0.000 0.295 183 A C -0.122 177.521 177.584 0.098 0.000 1.071 183 A CA 0.394 52.404 52.037 -0.045 0.000 0.685 183 A CB 1.245 20.077 19.000 -0.280 0.000 1.285 183 A HN 2.375 nan 8.150 nan 0.000 0.405 184 G N -0.213 108.636 108.800 0.082 0.000 2.250 184 G HA2 0.333 4.310 3.960 0.029 0.000 0.196 184 G HA3 0.333 4.310 3.960 0.029 0.000 0.196 184 G C 1.084 176.117 174.900 0.222 0.000 1.308 184 G CA 0.777 45.976 45.100 0.165 0.000 1.207 184 G HN 2.251 nan 8.290 nan 0.000 0.505 185 T N -0.550 113.995 114.554 -0.015 0.000 2.856 185 T HA -0.286 4.081 4.350 0.029 0.000 0.260 185 T C 1.198 175.893 174.700 -0.008 0.000 1.043 185 T CA 2.482 64.568 62.100 -0.023 0.000 1.155 185 T CB -0.451 68.412 68.868 -0.010 0.000 0.825 185 T HN 0.751 nan 8.240 nan 0.000 0.503 186 K N 1.677 122.084 120.400 0.012 0.000 2.451 186 K HA -0.009 4.328 4.320 0.029 0.000 0.280 186 K C 0.240 176.845 176.600 0.008 0.000 1.020 186 K CA -0.112 56.185 56.287 0.016 0.000 1.008 186 K CB 0.334 32.852 32.500 0.030 0.000 0.917 186 K HN 0.274 nan 8.250 nan 0.000 0.478 187 Q N 3.990 123.793 119.800 0.005 0.000 3.254 187 Q HA 0.072 4.430 4.340 0.029 0.000 0.315 187 Q C -0.915 175.085 176.000 0.001 0.000 1.405 187 Q CA 0.498 56.298 55.803 -0.006 0.000 0.966 187 Q CB 0.044 28.780 28.738 -0.003 0.000 1.706 187 Q HN 0.519 nan 8.270 nan 0.000 0.525 188 E N 0.765 120.971 120.200 0.009 0.000 2.292 188 E HA 0.538 4.906 4.350 0.029 0.000 0.272 188 E C -1.217 175.400 176.600 0.029 0.000 0.881 188 E CA -0.592 55.819 56.400 0.019 0.000 0.754 188 E CB 1.929 31.647 29.700 0.029 0.000 1.201 188 E HN 0.030 nan 8.360 nan 0.000 0.425 189 D N 0.255 120.672 120.400 0.030 0.000 2.798 189 D HA 0.349 5.006 4.640 0.029 0.000 0.265 189 D C -1.474 174.850 176.300 0.040 0.000 1.223 189 D CA -0.361 53.664 54.000 0.042 0.000 0.743 189 D CB 1.402 42.207 40.800 0.008 0.000 1.276 189 D HN 0.472 nan 8.370 nan 0.000 0.421 190 A N 0.203 123.055 122.820 0.053 0.000 2.327 190 A HA 0.649 4.987 4.320 0.029 0.000 0.255 190 A C 0.194 177.778 177.584 0.001 0.000 1.099 190 A CA 0.004 52.060 52.037 0.032 0.000 0.801 190 A CB 0.484 19.501 19.000 0.028 0.000 1.062 190 A HN 0.685 nan 8.150 nan 0.000 0.496 191 c N -1.406 117.202 118.600 0.013 0.000 3.316 191 c HA 0.549 5.136 4.570 0.029 0.000 0.360 191 c C -0.178 173.940 174.090 0.046 0.000 1.560 191 c CA -0.499 55.840 56.329 0.018 0.000 1.229 191 c CB 1.051 43.572 42.510 0.018 0.000 1.823 191 c HN 1.114 nan 8.230 nan 0.000 0.440 192 Q N 0.696 120.530 119.800 0.058 0.000 2.304 192 Q HA 0.365 4.723 4.340 0.029 0.000 0.315 192 Q C 1.081 177.140 176.000 0.098 0.000 1.075 192 Q CA 2.105 57.961 55.803 0.088 0.000 0.988 192 Q CB 0.079 28.867 28.738 0.085 0.000 1.146 192 Q HN 1.777 nan 8.270 nan 0.000 0.383 193 G N 3.658 112.528 108.800 0.116 0.000 2.234 193 G HA2 -0.232 3.745 3.960 0.029 0.000 0.235 193 G HA3 -0.232 3.745 3.960 0.029 0.000 0.235 193 G C 0.399 175.350 174.900 0.085 0.000 0.997 193 G CA 0.249 45.413 45.100 0.107 0.000 0.623 193 G HN 0.742 nan 8.290 nan 0.000 0.514 194 D N 0.958 121.405 120.400 0.079 0.000 2.346 194 D HA 0.157 4.814 4.640 0.029 0.000 0.206 194 D C 1.856 178.191 176.300 0.058 0.000 1.001 194 D CA 0.975 55.013 54.000 0.064 0.000 0.871 194 D CB 0.187 41.019 40.800 0.053 0.000 0.943 194 D HN 0.701 nan 8.370 nan 0.000 0.518 195 S N -0.701 115.049 115.700 0.082 0.000 2.568 195 S HA 0.351 4.839 4.470 0.029 0.000 0.282 195 S C 1.473 176.080 174.600 0.012 0.000 1.338 195 S CA 0.353 58.623 58.200 0.117 0.000 1.045 195 S CB 1.561 64.960 63.200 0.332 0.000 0.873 195 S HN 0.349 nan 8.310 nan 0.000 0.516 196 G N 1.934 110.735 108.800 0.001 0.000 2.253 196 G HA2 -0.149 3.828 3.960 0.029 0.000 0.251 196 G HA3 -0.149 3.828 3.960 0.029 0.000 0.251 196 G C 0.622 175.530 174.900 0.015 0.000 0.998 196 G CA 0.188 45.249 45.100 -0.064 0.000 0.621 196 G HN 1.437 nan 8.290 nan 0.000 0.524 197 G N 0.579 109.411 108.800 0.053 0.000 2.588 197 G HA2 0.583 4.560 3.960 0.029 0.000 0.278 197 G HA3 0.583 4.560 3.960 0.029 0.000 0.278 197 G C -2.316 172.685 174.900 0.168 0.000 1.307 197 G CA -0.348 44.812 45.100 0.100 0.000 1.016 197 G HN 0.326 nan 8.290 nan 0.000 0.503 198 P HA 0.181 nan 4.420 nan 0.000 0.284 198 P C -0.837 176.634 177.300 0.285 0.000 1.253 198 P CA -0.157 63.088 63.100 0.242 0.000 0.800 198 P CB 1.043 32.919 31.700 0.293 0.000 0.961 199 H N 2.961 122.145 119.070 0.190 0.000 2.646 199 H HA 0.465 5.038 4.556 0.030 0.000 0.328 199 H C -1.212 174.176 175.328 0.099 0.000 0.998 199 H CA -0.722 55.401 56.048 0.126 0.000 1.225 199 H CB 1.121 30.923 29.762 0.066 0.000 1.457 199 H HN 0.208 nan 8.280 nan 0.000 0.505 200 V N 2.760 122.594 119.914 -0.132 0.000 2.864 200 V HA 0.664 4.801 4.120 0.029 0.000 0.314 200 V C -0.310 175.749 176.094 -0.057 0.000 1.073 200 V CA -0.717 61.556 62.300 -0.046 0.000 0.956 200 V CB 1.886 33.605 31.823 -0.174 0.000 1.023 200 V HN 0.724 nan 8.190 nan 0.000 0.435 201 T N 3.223 117.834 114.554 0.095 0.000 2.792 201 T HA 0.496 4.863 4.350 0.029 0.000 0.280 201 T C -0.291 174.481 174.700 0.120 0.000 0.990 201 T CA -0.421 61.750 62.100 0.119 0.000 0.960 201 T CB 1.265 70.243 68.868 0.183 0.000 0.939 201 T HN 0.903 nan 8.240 nan 0.000 0.439 202 R N 2.758 123.248 120.500 -0.017 0.000 2.298 202 R HA 0.448 4.805 4.340 0.029 0.000 0.310 202 R C -1.413 174.917 176.300 0.049 0.000 1.068 202 R CA -0.362 55.575 56.100 -0.272 0.000 0.957 202 R CB 0.321 30.337 30.300 -0.472 0.000 1.003 202 R HN 0.565 nan 8.270 nan 0.000 0.454 203 F N 4.635 124.590 119.950 0.009 0.000 2.553 203 F HA 0.258 4.803 4.527 0.030 0.000 0.335 203 F C -0.491 175.368 175.800 0.099 0.000 1.148 203 F CA -0.714 57.354 58.000 0.113 0.000 0.963 203 F CB 1.045 40.216 39.000 0.285 0.000 1.217 203 F HN 0.655 nan 8.300 nan 0.000 0.441 204 K N 5.914 126.033 120.400 -0.467 0.000 3.730 204 K HA -0.258 4.079 4.320 0.029 0.000 0.276 204 K C -0.266 176.268 176.600 -0.110 0.000 0.904 204 K CA 1.182 57.295 56.287 -0.289 0.000 0.741 204 K CB -0.970 31.350 32.500 -0.301 0.000 1.542 204 K HN 0.838 nan 8.250 nan 0.000 0.446 205 D N -2.060 118.255 120.400 -0.142 0.000 3.077 205 D HA -0.147 4.510 4.640 0.029 0.000 0.217 205 D C -0.450 175.803 176.300 -0.078 0.000 1.162 205 D CA 2.001 55.945 54.000 -0.094 0.000 0.943 205 D CB -0.984 39.811 40.800 -0.008 0.000 1.122 205 D HN 0.502 nan 8.370 nan 0.000 0.413 206 T N 0.408 114.891 114.554 -0.117 0.000 2.807 206 T HA 0.477 4.844 4.350 0.029 0.000 0.279 206 T C -0.276 174.233 174.700 -0.318 0.000 0.993 206 T CA -0.475 61.540 62.100 -0.141 0.000 0.970 206 T CB 1.139 69.949 68.868 -0.097 0.000 0.950 206 T HN -0.106 nan 8.240 nan 0.000 0.441 207 Y N 2.236 122.330 120.300 -0.342 0.000 2.341 207 Y HA 0.555 5.123 4.550 0.028 0.000 0.340 207 Y C -0.292 175.245 175.900 -0.604 0.000 0.997 207 Y CA -1.029 56.822 58.100 -0.415 0.000 1.149 207 Y CB 0.539 38.579 38.460 -0.701 0.000 1.171 207 Y HN 0.543 nan 8.280 nan 0.000 0.494 208 F N 1.457 121.370 119.950 -0.060 0.000 2.480 208 F HA 0.488 5.032 4.527 0.028 0.000 0.329 208 F C -0.198 175.579 175.800 -0.039 0.000 1.091 208 F CA -1.342 56.643 58.000 -0.026 0.000 0.972 208 F CB 1.267 40.317 39.000 0.084 0.000 1.150 208 F HN 0.044 nan 8.300 nan 0.000 0.467 209 V N 2.381 122.386 119.914 0.151 0.000 2.485 209 V HA 0.076 4.213 4.120 0.029 0.000 0.287 209 V C 0.674 176.900 176.094 0.220 0.000 1.022 209 V CA 0.913 63.296 62.300 0.139 0.000 1.067 209 V CB 0.409 32.311 31.823 0.132 0.000 0.967 209 V HN 1.059 nan 8.190 nan 0.000 0.479 210 T N 0.897 115.618 114.554 0.280 0.000 2.954 210 T HA 0.416 4.784 4.350 0.029 0.000 0.252 210 T C 0.625 175.557 174.700 0.386 0.000 0.983 210 T CA 0.429 62.706 62.100 0.296 0.000 0.941 210 T CB 0.808 69.866 68.868 0.317 0.000 1.141 210 T HN 0.884 nan 8.240 nan 0.000 0.500 211 G N 0.588 109.666 108.800 0.463 0.000 2.695 211 G HA2 0.689 4.667 3.960 0.029 0.000 0.290 211 G HA3 0.689 4.667 3.960 0.029 0.000 0.290 211 G C -1.922 173.200 174.900 0.369 0.000 1.410 211 G CA -1.020 44.346 45.100 0.444 0.000 0.844 211 G HN 0.342 nan 8.290 nan 0.000 0.478 212 I N 0.686 121.441 120.570 0.309 0.000 2.436 212 I HA 0.271 4.458 4.170 0.029 0.000 0.289 212 I C 0.040 176.262 176.117 0.175 0.000 1.010 212 I CA -1.108 60.330 61.300 0.231 0.000 1.098 212 I CB 2.289 40.373 38.000 0.141 0.000 1.266 212 I HN 0.136 nan 8.210 nan 0.000 0.434 213 V N 5.061 125.054 119.914 0.132 0.000 2.475 213 V HA -0.058 4.079 4.120 0.029 0.000 0.292 213 V C 0.921 176.983 176.094 -0.054 0.000 1.003 213 V CA 0.804 63.012 62.300 -0.153 0.000 1.120 213 V CB 0.682 32.480 31.823 -0.043 0.000 0.937 213 V HN 0.989 nan 8.190 nan 0.000 0.476 214 S N 5.272 120.866 115.700 -0.176 0.000 2.942 214 S HA 0.332 4.819 4.470 0.029 0.000 0.220 214 S C 0.006 174.754 174.600 0.247 0.000 0.945 214 S CA -0.005 58.292 58.200 0.163 0.000 0.851 214 S CB 0.505 63.823 63.200 0.197 0.000 0.820 214 S HN 0.872 nan 8.310 nan 0.000 0.624 215 W N -0.088 121.122 121.300 -0.150 0.000 3.025 215 W HA 0.666 5.345 4.660 0.030 0.000 0.343 215 W C -0.634 175.764 176.519 -0.201 0.000 1.246 215 W CA -0.695 56.526 57.345 -0.206 0.000 1.178 215 W CB 0.414 29.679 29.460 -0.326 0.000 1.463 215 W HN 0.495 nan 8.180 nan 0.000 0.578 216 G N 0.252 109.110 108.800 0.096 0.000 2.601 216 G HA2 0.416 4.393 3.960 0.029 0.000 0.291 216 G HA3 0.416 4.393 3.960 0.029 0.000 0.291 216 G C -1.999 172.991 174.900 0.150 0.000 1.456 216 G CA -0.939 44.160 45.100 -0.002 0.000 0.804 216 G HN 0.408 nan 8.290 nan 0.000 0.499 217 E N 0.807 121.096 120.200 0.150 0.000 1.963 217 E HA 0.458 4.826 4.350 0.029 0.000 0.274 217 E C 0.883 177.517 176.600 0.056 0.000 1.061 217 E CA 0.529 57.025 56.400 0.159 0.000 0.847 217 E CB 0.919 30.744 29.700 0.209 0.000 1.083 217 E HN 1.343 nan 8.360 nan 0.000 0.402 221 A N 1.807 124.585 122.820 -0.070 0.000 2.860 221 A HA -0.199 4.139 4.320 0.029 0.000 0.267 221 A C 1.324 178.859 177.584 -0.081 0.000 1.421 221 A CA 1.723 53.719 52.037 -0.068 0.000 0.831 221 A CB -1.023 17.935 19.000 -0.071 0.000 1.041 221 A HN 0.840 nan 8.150 nan 0.000 0.623 222 R N -0.592 119.857 120.500 -0.086 0.000 0.606 222 R HA 0.275 4.632 4.340 0.029 0.000 0.045 222 R C 2.060 178.296 176.300 -0.107 0.000 0.455 222 R CA 0.695 56.745 56.100 -0.084 0.000 2.173 222 R CB -1.215 29.044 30.300 -0.069 0.000 0.492 222 R HN 1.440 nan 8.270 nan 0.000 0.806 223 G N 1.942 110.623 108.800 -0.197 0.000 2.414 223 G HA2 -0.292 3.686 3.960 0.029 0.000 0.340 223 G HA3 -0.292 3.686 3.960 0.029 0.000 0.340 223 G C -0.036 174.644 174.900 -0.367 0.000 0.922 223 G CA 1.336 46.289 45.100 -0.245 0.000 0.725 223 G HN 0.169 nan 8.290 nan 0.000 0.516 224 K N -1.123 119.009 120.400 -0.447 0.000 2.426 224 K HA 0.587 4.924 4.320 0.029 0.000 0.251 224 K C -0.963 175.315 176.600 -0.537 0.000 0.941 224 K CA -0.798 55.242 56.287 -0.413 0.000 0.808 224 K CB 1.780 34.178 32.500 -0.170 0.000 1.265 224 K HN 0.105 nan 8.250 nan 0.000 0.432 225 Y N -0.920 119.346 120.300 -0.057 0.000 2.621 225 Y HA 0.513 5.080 4.550 0.028 0.000 0.334 225 Y C 1.169 176.988 175.900 -0.135 0.000 1.074 225 Y CA -0.986 57.074 58.100 -0.066 0.000 1.149 225 Y CB 1.128 39.559 38.460 -0.048 0.000 1.302 225 Y HN 0.689 nan 8.280 nan 0.000 0.501 226 G N 1.515 110.369 108.800 0.089 0.000 2.403 226 G HA2 0.474 4.452 3.960 0.029 0.000 0.259 226 G HA3 0.474 4.452 3.960 0.029 0.000 0.259 226 G C -0.799 173.949 174.900 -0.253 0.000 1.244 226 G CA -0.374 44.662 45.100 -0.106 0.000 0.849 226 G HN 0.342 nan 8.290 nan 0.000 0.532 227 I N 1.481 121.640 120.570 -0.686 0.000 2.377 227 I HA 0.389 4.577 4.170 0.029 0.000 0.293 227 I C -0.887 174.708 176.117 -0.869 0.000 0.987 227 I CA -1.089 59.712 61.300 -0.832 0.000 1.185 227 I CB 1.186 38.204 38.000 -1.637 0.000 1.341 227 I HN 0.400 nan 8.210 nan 0.000 0.455 228 Y N 2.302 122.184 120.300 -0.695 0.000 2.462 228 Y HA 0.322 4.889 4.550 0.029 0.000 0.346 228 Y C 0.678 176.334 175.900 -0.407 0.000 0.976 228 Y CA -0.903 56.801 58.100 -0.661 0.000 1.044 228 Y CB 1.976 39.677 38.460 -1.265 0.000 1.230 228 Y HN 0.441 nan 8.280 nan 0.000 0.455 229 T N 3.250 117.820 114.554 0.027 0.000 2.853 229 T HA 0.012 4.380 4.350 0.029 0.000 0.298 229 T C 0.045 174.936 174.700 0.319 0.000 0.978 229 T CA -0.361 61.843 62.100 0.172 0.000 1.152 229 T CB 0.125 69.083 68.868 0.149 0.000 0.914 229 T HN 0.366 nan 8.240 nan 0.000 0.539 230 K N 3.988 124.629 120.400 0.403 0.000 2.262 230 K HA 0.163 4.501 4.320 0.029 0.000 0.288 230 K C 0.974 177.789 176.600 0.360 0.000 1.090 230 K CA -0.317 56.247 56.287 0.461 0.000 0.918 230 K CB 0.160 32.845 32.500 0.308 0.000 1.139 230 K HN 0.396 nan 8.250 nan 0.000 0.462 231 V N 3.073 123.201 119.914 0.357 0.000 2.490 231 V HA -0.267 3.870 4.120 0.029 0.000 0.250 231 V C 2.356 178.588 176.094 0.231 0.000 1.061 231 V CA 2.336 64.841 62.300 0.342 0.000 1.064 231 V CB -0.804 31.194 31.823 0.291 0.000 0.670 231 V HN 0.928 nan 8.190 nan 0.000 0.461 232 T N -0.787 113.828 114.554 0.102 0.000 2.803 232 T HA -0.192 4.175 4.350 0.029 0.000 0.269 232 T C 1.830 176.504 174.700 -0.043 0.000 1.052 232 T CA 1.458 63.569 62.100 0.017 0.000 1.136 232 T CB -0.504 68.327 68.868 -0.061 0.000 0.864 232 T HN 0.501 nan 8.240 nan 0.000 0.467 233 A N 0.169 122.891 122.820 -0.165 0.000 2.172 233 A HA 0.313 4.650 4.320 0.029 0.000 0.216 233 A C 1.329 178.549 177.584 -0.607 0.000 1.154 233 A CA 0.533 52.285 52.037 -0.475 0.000 0.701 233 A CB -0.670 17.859 19.000 -0.786 0.000 0.789 233 A HN 0.593 nan 8.150 nan 0.000 0.465 234 F N -1.774 118.251 119.950 0.125 0.000 2.772 234 F HA 0.327 4.870 4.527 0.026 0.000 0.316 234 F C 1.226 177.197 175.800 0.286 0.000 1.114 234 F CA -0.575 57.559 58.000 0.225 0.000 1.191 234 F CB -0.119 38.989 39.000 0.180 0.000 1.065 234 F HN 0.009 nan 8.300 nan 0.000 0.534 235 L N 0.026 121.430 121.223 0.302 0.000 2.079 235 L HA -0.224 4.133 4.340 0.029 0.000 0.210 235 L C 2.317 179.322 176.870 0.225 0.000 1.081 235 L CA 1.629 56.614 54.840 0.241 0.000 0.752 235 L CB -0.402 41.748 42.059 0.153 0.000 0.896 235 L HN 0.117 nan 8.230 nan 0.000 0.433 236 K N -1.105 119.427 120.400 0.221 0.000 2.025 236 K HA -0.236 4.101 4.320 0.029 0.000 0.207 236 K C 1.924 178.666 176.600 0.238 0.000 1.049 236 K CA 1.806 58.205 56.287 0.187 0.000 0.933 236 K CB -0.347 32.248 32.500 0.160 0.000 0.714 236 K HN 0.274 nan 8.250 nan 0.000 0.438 237 W N 1.847 123.256 121.300 0.181 0.000 2.338 237 W HA -0.181 4.485 4.660 0.011 0.000 0.304 237 W C 1.545 178.142 176.519 0.130 0.000 1.212 237 W CA 1.442 58.903 57.345 0.194 0.000 1.264 237 W CB -0.104 29.581 29.460 0.374 0.000 1.142 237 W HN -0.045 nan 8.180 nan 0.000 0.512 238 I N 0.283 121.081 120.570 0.381 0.000 2.202 238 I HA -0.310 3.878 4.170 0.029 0.000 0.242 238 I C 2.128 178.197 176.117 -0.081 0.000 1.091 238 I CA 1.741 63.123 61.300 0.138 0.000 1.368 238 I CB -0.698 37.459 38.000 0.261 0.000 1.058 238 I HN -0.133 nan 8.210 nan 0.000 0.410 239 D N 0.740 121.134 120.400 -0.010 0.000 2.104 239 D HA -0.169 4.488 4.640 0.029 0.000 0.194 239 D C 2.343 178.566 176.300 -0.129 0.000 0.994 239 D CA 1.213 55.178 54.000 -0.058 0.000 0.830 239 D CB -0.232 40.568 40.800 0.001 0.000 0.959 239 D HN 0.202 nan 8.370 nan 0.000 0.452 240 R N 0.233 120.649 120.500 -0.139 0.000 2.091 240 R HA -0.049 4.309 4.340 0.029 0.000 0.238 240 R C 2.314 178.440 176.300 -0.290 0.000 1.136 240 R CA 1.279 57.267 56.100 -0.187 0.000 0.959 240 R CB -0.167 30.026 30.300 -0.178 0.000 0.856 240 R HN 0.085 nan 8.270 nan 0.000 0.437 241 S N 0.444 115.870 115.700 -0.456 0.000 2.453 241 S HA -0.021 4.466 4.470 0.029 0.000 0.231 241 S C 1.688 176.036 174.600 -0.420 0.000 1.005 241 S CA 0.956 58.853 58.200 -0.505 0.000 0.949 241 S CB 0.090 62.802 63.200 -0.813 0.000 0.774 241 S HN 0.279 nan 8.310 nan 0.000 0.510 242 M N 0.370 119.675 119.600 -0.492 0.000 2.441 242 M HA 0.170 4.668 4.480 0.029 0.000 0.244 242 M C 0.400 176.507 176.300 -0.322 0.000 1.122 242 M CA 0.203 55.059 55.300 -0.740 0.000 1.041 242 M CB 0.086 32.252 32.600 -0.723 0.000 1.438 242 M HN 0.094 nan 8.290 nan 0.000 0.484 243 K N -0.062 120.214 120.400 -0.207 0.000 1.898 243 K HA -0.246 4.091 4.320 0.029 0.000 0.256 243 K C 0.157 176.715 176.600 -0.070 0.000 1.652 243 K CA 1.486 57.708 56.287 -0.108 0.000 0.589 243 K CB -1.581 30.879 32.500 -0.068 0.000 0.785 243 K HN 0.453 nan 8.250 nan 0.000 0.824 244 T N 0.000 114.532 114.554 -0.036 0.000 3.816 244 T HA 0.000 4.367 4.350 0.029 0.000 0.228 244 T CA 0.000 nan 62.100 nan 0.000 1.349 244 T CB 0.000 nan 68.868 nan 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658