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 1vk0_1_A DATA FIRST_RESID 1 DATA SEQUENCE SASFDGPKFK XTDGSYVQTK TIDVGSSTDI SPYLSLIRED SILNGNRAVI DATA SEQUENCE FDVYWDVGFX XXXXXTKTSG WSLSSVKLST RNLCLFLRLP KPFHDNLKDL DATA SEQUENCE YRFFASKFVT FVGVQIEEDL DLLRENHGLV IRNAINVGKL AAEARGTLVL DATA SEQUENCE EFLGTRELAH RVLWSDLGQL DSIEAKWEKA GPEEQLEAAA IEGWLIVNVW DATA SEQUENCE DQLSDE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.586 174.600 -0.024 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 2 A N 2.038 124.805 122.820 -0.088 0.000 2.567 2 A HA 0.612 4.933 4.320 0.001 0.000 0.240 2 A C 0.695 178.265 177.584 -0.025 0.000 1.053 2 A CA 0.803 52.740 52.037 -0.168 0.000 0.755 2 A CB -0.138 18.511 19.000 -0.586 0.000 0.978 2 A HN 1.890 nan 8.150 nan 0.000 0.507 3 S N 1.246 117.036 115.700 0.149 0.000 2.596 3 S HA 0.676 5.146 4.470 0.001 0.000 0.270 3 S C -0.923 173.920 174.600 0.404 0.000 1.155 3 S CA -0.680 57.679 58.200 0.265 0.000 0.827 3 S CB 0.687 63.979 63.200 0.152 0.000 1.130 3 S HN 0.514 nan 8.310 nan 0.000 0.467 4 F N 2.917 122.952 119.950 0.142 0.000 2.499 4 F HA 0.298 4.825 4.527 0.001 0.000 0.353 4 F C 0.904 176.746 175.800 0.069 0.000 1.196 4 F CA -1.118 56.958 58.000 0.128 0.000 1.244 4 F CB 0.398 39.467 39.000 0.115 0.000 1.577 4 F HN 0.732 nan 8.300 nan 0.000 0.614 5 D N -0.388 120.087 120.400 0.126 0.000 2.501 5 D HA 0.178 4.819 4.640 0.001 0.000 0.226 5 D C 0.978 177.285 176.300 0.013 0.000 1.198 5 D CA -0.155 53.883 54.000 0.064 0.000 0.830 5 D CB -0.156 40.675 40.800 0.051 0.000 1.014 5 D HN 0.379 nan 8.370 nan 0.000 0.496 6 G N 0.738 109.544 108.800 0.011 0.000 2.535 6 G HA2 0.426 4.386 3.960 0.001 0.000 0.282 6 G HA3 0.426 4.386 3.960 0.001 0.000 0.282 6 G C -2.292 172.583 174.900 -0.042 0.000 1.350 6 G CA -1.228 43.864 45.100 -0.013 0.000 1.039 6 G HN 0.029 nan 8.290 nan 0.000 0.509 7 P HA 0.132 nan 4.420 nan 0.000 0.264 7 P C -0.441 176.580 177.300 -0.465 0.000 1.183 7 P CA 0.381 63.300 63.100 -0.301 0.000 0.763 7 P CB 0.414 31.928 31.700 -0.310 0.000 0.807 8 K N 2.415 122.508 120.400 -0.512 0.000 2.156 8 K HA 0.647 4.968 4.320 0.001 0.000 0.254 8 K C -1.232 175.006 176.600 -0.603 0.000 0.950 8 K CA -0.665 55.397 56.287 -0.375 0.000 0.849 8 K CB 1.008 33.447 32.500 -0.102 0.000 1.100 8 K HN 0.125 nan 8.250 nan 0.000 0.434 9 F N 0.904 120.956 119.950 0.169 0.000 2.532 9 F HA 0.444 4.972 4.527 0.001 0.000 0.321 9 F C 0.421 176.197 175.800 -0.039 0.000 1.089 9 F CA -0.910 57.140 58.000 0.083 0.000 0.926 9 F CB 2.248 41.269 39.000 0.035 0.000 1.168 9 F HN 0.555 nan 8.300 nan 0.000 0.459 13 D N 1.866 122.229 120.400 -0.060 0.000 2.342 13 D HA 0.408 5.049 4.640 0.001 0.000 0.221 13 D C 1.736 178.016 176.300 -0.033 0.000 1.101 13 D CA 0.579 54.615 54.000 0.059 0.000 0.837 13 D CB -0.192 40.761 40.800 0.255 0.000 0.938 13 D HN 0.898 nan 8.370 nan 0.000 0.508 14 G N 0.606 109.314 108.800 -0.154 0.000 2.267 14 G HA2 -0.334 3.627 3.960 0.001 0.000 0.257 14 G HA3 -0.334 3.627 3.960 0.001 0.000 0.257 14 G C 0.549 175.289 174.900 -0.267 0.000 0.998 14 G CA 0.573 45.560 45.100 -0.188 0.000 0.620 14 G HN 0.855 nan 8.290 nan 0.000 0.529 15 S N -0.512 115.058 115.700 -0.218 0.000 2.596 15 S HA 0.620 5.090 4.470 0.001 0.000 0.260 15 S C -0.234 174.142 174.600 -0.374 0.000 1.336 15 S CA -0.143 57.962 58.200 -0.159 0.000 0.993 15 S CB 1.129 64.320 63.200 -0.015 0.000 0.923 15 S HN 0.534 nan 8.310 nan 0.000 0.567 16 Y N -0.490 119.768 120.300 -0.070 0.000 2.376 16 Y HA 0.529 5.079 4.550 0.001 0.000 0.340 16 Y C -0.324 175.564 175.900 -0.019 0.000 0.965 16 Y CA -0.949 57.118 58.100 -0.056 0.000 1.078 16 Y CB 2.051 40.491 38.460 -0.034 0.000 1.193 16 Y HN 0.519 nan 8.280 nan 0.000 0.452 17 V N 4.406 124.416 119.914 0.159 0.000 2.370 17 V HA 0.288 4.409 4.120 0.001 0.000 0.279 17 V C -0.435 175.797 176.094 0.230 0.000 1.029 17 V CA -0.859 61.554 62.300 0.190 0.000 0.870 17 V CB 1.239 33.190 31.823 0.212 0.000 0.984 17 V HN 0.734 nan 8.190 nan 0.000 0.451 18 Q N 2.597 122.514 119.800 0.194 0.000 2.235 18 Q HA 0.555 4.895 4.340 0.001 0.000 0.250 18 Q C 0.207 176.430 176.000 0.372 0.000 0.909 18 Q CA -0.362 55.570 55.803 0.215 0.000 0.910 18 Q CB 1.831 30.675 28.738 0.176 0.000 1.223 18 Q HN 0.917 nan 8.270 nan 0.000 0.432 19 T N -0.812 113.965 114.554 0.371 0.000 2.942 19 T HA 0.763 5.113 4.350 0.001 0.000 0.289 19 T C -0.868 173.981 174.700 0.248 0.000 1.044 19 T CA -0.926 61.437 62.100 0.439 0.000 1.023 19 T CB 1.897 71.049 68.868 0.474 0.000 1.123 19 T HN 0.373 nan 8.240 nan 0.000 0.512 20 K N 0.378 120.806 120.400 0.047 0.000 2.543 20 K HA 0.575 4.896 4.320 0.001 0.000 0.255 20 K C -1.512 175.004 176.600 -0.140 0.000 0.934 20 K CA -0.330 55.779 56.287 -0.297 0.000 0.810 20 K CB 2.170 34.066 32.500 -1.007 0.000 1.315 20 K HN 0.790 nan 8.250 nan 0.000 0.433 21 T N 4.763 119.237 114.554 -0.132 0.000 2.791 21 T HA 0.549 4.900 4.350 0.001 0.000 0.288 21 T C -0.387 174.197 174.700 -0.193 0.000 0.999 21 T CA -0.479 61.585 62.100 -0.061 0.000 0.952 21 T CB 0.152 68.989 68.868 -0.051 0.000 0.938 21 T HN 0.419 nan 8.240 nan 0.000 0.444 22 I N 2.943 123.389 120.570 -0.207 0.000 2.339 22 I HA 0.277 4.447 4.170 0.001 0.000 0.290 22 I C -0.264 175.779 176.117 -0.124 0.000 0.994 22 I CA -0.936 60.230 61.300 -0.225 0.000 1.191 22 I CB 1.343 39.151 38.000 -0.321 0.000 1.343 22 I HN 0.433 nan 8.210 nan 0.000 0.458 23 D N 6.783 127.122 120.400 -0.100 0.000 2.344 23 D HA 0.130 4.770 4.640 0.001 0.000 0.253 23 D C -0.150 176.119 176.300 -0.052 0.000 1.255 23 D CA 0.086 54.048 54.000 -0.062 0.000 0.894 23 D CB 1.297 42.067 40.800 -0.051 0.000 1.067 23 D HN 0.066 nan 8.370 nan 0.000 0.492 24 V N 2.517 122.404 119.914 -0.044 0.000 2.461 24 V HA 0.519 4.640 4.120 0.001 0.000 0.275 24 V C 1.148 177.245 176.094 0.004 0.000 1.047 24 V CA -0.297 61.982 62.300 -0.034 0.000 0.955 24 V CB 1.337 33.124 31.823 -0.060 0.000 0.988 24 V HN 0.554 nan 8.190 nan 0.000 0.471 25 G N 2.574 111.385 108.800 0.018 0.000 2.938 25 G HA2 0.428 4.389 3.960 0.001 0.000 0.258 25 G HA3 0.428 4.389 3.960 0.001 0.000 0.258 25 G C 1.000 175.950 174.900 0.083 0.000 1.356 25 G CA 0.284 45.415 45.100 0.051 0.000 1.052 25 G HN 0.737 nan 8.290 nan 0.000 0.550 26 S N -1.350 114.407 115.700 0.096 0.000 2.447 26 S HA -0.099 4.372 4.470 0.001 0.000 0.233 26 S C 1.820 176.420 174.600 0.001 0.000 1.006 26 S CA 1.849 60.099 58.200 0.084 0.000 0.957 26 S CB -0.177 62.961 63.200 -0.103 0.000 0.773 26 S HN 1.150 nan 8.310 nan 0.000 0.507 27 S N -0.530 115.170 115.700 -0.001 0.000 2.666 27 S HA 0.231 4.702 4.470 0.001 0.000 0.239 27 S C 0.257 174.861 174.600 0.006 0.000 1.031 27 S CA -0.411 57.785 58.200 -0.008 0.000 1.015 27 S CB -0.371 62.815 63.200 -0.023 0.000 0.981 27 S HN 0.310 nan 8.310 nan 0.000 0.547 28 T N 3.739 118.300 114.554 0.011 0.000 2.905 28 T HA 0.103 4.454 4.350 0.001 0.000 0.299 28 T C -0.524 174.189 174.700 0.021 0.000 1.024 28 T CA 0.481 62.589 62.100 0.013 0.000 1.151 28 T CB 0.281 69.150 68.868 0.000 0.000 0.987 28 T HN 0.269 nan 8.240 nan 0.000 0.535 29 D N 2.578 122.998 120.400 0.034 0.000 2.347 29 D HA 0.190 4.831 4.640 0.001 0.000 0.235 29 D C 1.110 177.456 176.300 0.076 0.000 1.149 29 D CA -0.804 53.220 54.000 0.040 0.000 0.850 29 D CB 0.361 41.179 40.800 0.030 0.000 1.061 29 D HN 0.600 nan 8.370 nan 0.000 0.487 30 I N 0.867 121.472 120.570 0.057 0.000 3.956 30 I HA 0.054 4.225 4.170 0.001 0.000 0.333 30 I C 1.564 177.720 176.117 0.064 0.000 1.302 30 I CA -0.206 61.153 61.300 0.099 0.000 1.122 30 I CB 0.061 38.064 38.000 0.005 0.000 1.013 30 I HN 0.165 nan 8.210 nan 0.000 0.405 31 S N 2.107 117.818 115.700 0.017 0.000 2.400 31 S HA -0.001 4.470 4.470 0.001 0.000 0.232 31 S C -0.372 174.204 174.600 -0.041 0.000 1.025 31 S CA 0.967 59.161 58.200 -0.011 0.000 0.993 31 S CB -1.963 61.240 63.200 0.005 0.000 0.808 31 S HN 0.370 nan 8.310 nan 0.000 0.478 32 P HA -0.003 nan 4.420 nan 0.000 0.219 32 P C 0.759 177.878 177.300 -0.302 0.000 1.150 32 P CA 0.979 63.942 63.100 -0.228 0.000 0.814 32 P CB -0.177 31.309 31.700 -0.357 0.000 0.787 33 Y N -0.610 119.685 120.300 -0.008 0.000 2.184 33 Y HA -0.067 4.484 4.550 0.001 0.000 0.290 33 Y C 2.346 178.251 175.900 0.009 0.000 1.129 33 Y CA 0.926 59.046 58.100 0.033 0.000 1.144 33 Y CB -1.497 36.900 38.460 -0.105 0.000 0.995 33 Y HN -0.211 nan 8.280 nan 0.000 0.513 34 L N -0.932 120.269 121.223 -0.037 0.000 2.081 34 L HA -0.290 4.051 4.340 0.001 0.000 0.212 34 L C 2.368 179.177 176.870 -0.101 0.000 1.080 34 L CA 1.592 56.222 54.840 -0.349 0.000 0.754 34 L CB -0.736 40.961 42.059 -0.604 0.000 0.893 34 L HN 0.145 nan 8.230 nan 0.000 0.433 35 S N -0.099 115.600 115.700 -0.002 0.000 2.383 35 S HA -0.098 4.372 4.470 0.001 0.000 0.227 35 S C 1.981 176.620 174.600 0.065 0.000 1.026 35 S CA 1.069 59.308 58.200 0.064 0.000 0.981 35 S CB -0.244 62.974 63.200 0.029 0.000 0.818 35 S HN 0.293 nan 8.310 nan 0.000 0.472 36 L N 1.014 122.270 121.223 0.054 0.000 2.083 36 L HA -0.091 4.250 4.340 0.001 0.000 0.209 36 L C 2.185 179.059 176.870 0.007 0.000 1.083 36 L CA 0.746 55.610 54.840 0.040 0.000 0.752 36 L CB -0.475 41.653 42.059 0.116 0.000 0.899 36 L HN 0.297 nan 8.230 nan 0.000 0.433 37 I N -0.082 120.528 120.570 0.067 0.000 2.142 37 I HA -0.304 3.866 4.170 0.001 0.000 0.240 37 I C 2.740 178.938 176.117 0.136 0.000 1.078 37 I CA 1.482 62.826 61.300 0.074 0.000 1.343 37 I CB -1.070 36.997 38.000 0.112 0.000 1.046 37 I HN 0.389 nan 8.210 nan 0.000 0.405 38 R N 1.158 121.807 120.500 0.248 0.000 2.083 38 R HA -0.233 4.108 4.340 0.001 0.000 0.237 38 R C 2.215 178.576 176.300 0.102 0.000 1.137 38 R CA 2.051 58.296 56.100 0.242 0.000 0.951 38 R CB -0.365 30.155 30.300 0.366 0.000 0.851 38 R HN 0.422 nan 8.270 nan 0.000 0.434 39 E N 0.208 120.453 120.200 0.075 0.000 2.058 39 E HA -0.256 4.095 4.350 0.001 0.000 0.194 39 E C 1.477 178.077 176.600 0.001 0.000 0.997 39 E CA 2.008 58.424 56.400 0.025 0.000 0.801 39 E CB -0.207 29.501 29.700 0.013 0.000 0.746 39 E HN 0.414 nan 8.360 nan 0.000 0.450 40 D N -0.533 119.860 120.400 -0.013 0.000 2.144 40 D HA -0.126 4.515 4.640 0.001 0.000 0.200 40 D C 2.018 178.310 176.300 -0.015 0.000 0.978 40 D CA 1.323 55.305 54.000 -0.030 0.000 0.833 40 D CB -0.139 40.617 40.800 -0.074 0.000 0.961 40 D HN 0.084 nan 8.370 nan 0.000 0.470 41 S N -0.932 114.763 115.700 -0.007 0.000 2.356 41 S HA -0.111 4.360 4.470 0.001 0.000 0.223 41 S C 2.056 176.643 174.600 -0.022 0.000 1.032 41 S CA 0.974 59.163 58.200 -0.020 0.000 1.005 41 S CB -0.380 62.793 63.200 -0.045 0.000 0.867 41 S HN 0.319 nan 8.310 nan 0.000 0.449 42 I N 1.082 121.637 120.570 -0.024 0.000 2.142 42 I HA -0.176 3.995 4.170 0.001 0.000 0.240 42 I C 2.201 178.300 176.117 -0.029 0.000 1.078 42 I CA 1.235 62.511 61.300 -0.039 0.000 1.343 42 I CB -0.295 37.670 38.000 -0.059 0.000 1.046 42 I HN 0.313 nan 8.210 nan 0.000 0.405 43 L N 0.104 121.314 121.223 -0.022 0.000 2.109 43 L HA -0.113 4.228 4.340 0.001 0.000 0.207 43 L C 1.691 178.557 176.870 -0.007 0.000 1.086 43 L CA 1.146 55.976 54.840 -0.017 0.000 0.760 43 L CB -0.381 41.668 42.059 -0.016 0.000 0.910 43 L HN 0.349 nan 8.230 nan 0.000 0.437 44 N N -1.095 117.604 118.700 -0.001 0.000 2.257 44 N HA 0.072 4.813 4.740 0.001 0.000 0.200 44 N C 1.443 176.967 175.510 0.022 0.000 1.163 44 N CA 0.763 53.820 53.050 0.011 0.000 0.891 44 N CB 0.874 39.370 38.487 0.014 0.000 1.067 44 N HN 0.193 nan 8.380 nan 0.000 0.497 45 G N 0.381 109.192 108.800 0.018 0.000 3.277 45 G HA2 0.074 4.034 3.960 0.001 0.000 0.243 45 G HA3 0.074 4.034 3.960 0.001 0.000 0.243 45 G C 0.038 174.974 174.900 0.059 0.000 1.107 45 G CA -0.349 44.772 45.100 0.036 0.000 0.771 45 G HN 0.239 nan 8.290 nan 0.000 0.544 46 N N 0.201 118.928 118.700 0.045 0.000 2.735 46 N HA -0.212 4.529 4.740 0.001 0.000 0.248 46 N C 0.671 176.222 175.510 0.069 0.000 1.083 46 N CA 0.445 53.534 53.050 0.064 0.000 0.703 46 N CB -0.696 37.850 38.487 0.098 0.000 1.005 46 N HN 0.478 nan 8.380 nan 0.000 0.550 47 R N -3.464 117.039 120.500 0.005 0.000 3.770 47 R HA -0.217 4.124 4.340 0.001 0.000 0.305 47 R C -0.389 175.840 176.300 -0.118 0.000 1.184 47 R CA 0.910 56.980 56.100 -0.050 0.000 0.823 47 R CB -1.811 28.470 30.300 -0.031 0.000 1.285 47 R HN 0.463 nan 8.270 nan 0.000 0.499 48 A N 0.286 123.031 122.820 -0.125 0.000 2.317 48 A HA 0.686 5.007 4.320 0.001 0.000 0.327 48 A C -0.059 177.340 177.584 -0.308 0.000 1.178 48 A CA -0.446 51.384 52.037 -0.345 0.000 0.817 48 A CB 1.464 20.165 19.000 -0.498 0.000 1.189 48 A HN 0.026 nan 8.150 nan 0.000 0.489 49 V N 3.679 123.348 119.914 -0.408 0.000 2.444 49 V HA 0.329 4.450 4.120 0.001 0.000 0.294 49 V C -0.712 175.353 176.094 -0.048 0.000 1.022 49 V CA -0.378 61.789 62.300 -0.221 0.000 0.850 49 V CB 1.339 32.972 31.823 -0.315 0.000 0.992 49 V HN 0.775 nan 8.190 nan 0.000 0.426 50 I N 6.042 126.639 120.570 0.044 0.000 2.440 50 I HA 0.589 4.760 4.170 0.001 0.000 0.294 50 I C -0.223 176.064 176.117 0.283 0.000 0.995 50 I CA -0.034 61.325 61.300 0.099 0.000 1.306 50 I CB 1.027 39.042 38.000 0.025 0.000 1.407 50 I HN 0.643 nan 8.210 nan 0.000 0.501 51 F N 3.559 123.565 119.950 0.093 0.000 2.643 51 F HA 0.826 5.354 4.527 0.001 0.000 0.314 51 F C -1.341 174.490 175.800 0.051 0.000 1.096 51 F CA -0.822 57.255 58.000 0.128 0.000 0.953 51 F CB 1.803 40.977 39.000 0.289 0.000 1.345 51 F HN 0.358 nan 8.300 nan 0.000 0.468 52 D N 0.608 120.997 120.400 -0.018 0.000 2.599 52 D HA 0.593 5.234 4.640 0.001 0.000 0.252 52 D C -1.632 174.539 176.300 -0.214 0.000 1.232 52 D CA -0.197 53.615 54.000 -0.314 0.000 0.819 52 D CB 2.735 43.352 40.800 -0.306 0.000 1.401 52 D HN 0.897 nan 8.370 nan 0.000 0.429 53 V N -0.676 118.974 119.914 -0.440 0.000 2.962 53 V HA 0.805 4.926 4.120 0.001 0.000 0.313 53 V C -1.586 174.058 176.094 -0.750 0.000 1.099 53 V CA -0.579 61.444 62.300 -0.462 0.000 0.971 53 V CB 1.760 33.408 31.823 -0.291 0.000 1.028 53 V HN 0.508 nan 8.190 nan 0.000 0.430 54 Y N 1.017 121.170 120.300 -0.245 0.000 2.373 54 Y HA 0.686 5.237 4.550 0.001 0.000 0.336 54 Y C -0.879 174.895 175.900 -0.209 0.000 0.979 54 Y CA -0.493 57.553 58.100 -0.091 0.000 1.080 54 Y CB 1.881 40.365 38.460 0.039 0.000 1.190 54 Y HN 0.766 nan 8.280 nan 0.000 0.446 55 W N 2.147 123.630 121.300 0.306 0.000 2.551 55 W HA 0.381 5.042 4.660 0.001 0.000 0.330 55 W C -0.470 176.119 176.519 0.117 0.000 1.063 55 W CA -0.516 56.989 57.345 0.266 0.000 1.222 55 W CB 1.198 30.920 29.460 0.437 0.000 1.349 55 W HN 0.358 nan 8.180 nan 0.000 0.536 56 D N 1.859 122.447 120.400 0.314 0.000 2.295 56 D HA 0.232 4.872 4.640 0.001 0.000 0.248 56 D C -0.692 175.564 176.300 -0.074 0.000 1.154 56 D CA -0.089 53.969 54.000 0.097 0.000 0.857 56 D CB 1.191 42.043 40.800 0.087 0.000 1.117 56 D HN 0.004 nan 8.370 nan 0.000 0.468 57 V N 3.503 123.209 119.914 -0.347 0.000 2.498 57 V HA 0.638 4.759 4.120 0.001 0.000 0.279 57 V C 1.133 176.960 176.094 -0.445 0.000 1.048 57 V CA -0.283 61.546 62.300 -0.785 0.000 0.967 57 V CB 1.191 32.536 31.823 -0.797 0.000 0.988 57 V HN 0.626 nan 8.190 nan 0.000 0.473 58 G N 3.409 112.006 108.800 -0.338 0.000 2.600 58 G HA2 0.745 4.705 3.960 0.001 0.000 0.303 58 G HA3 0.745 4.705 3.960 0.001 0.000 0.303 58 G C -1.065 173.917 174.900 0.138 0.000 1.253 58 G CA -0.637 44.384 45.100 -0.132 0.000 0.974 58 G HN 0.459 nan 8.290 nan 0.000 0.483 67 K N 1.779 122.173 120.400 -0.011 0.000 2.280 67 K HA 0.006 4.327 4.320 0.001 0.000 0.202 67 K C 2.131 178.768 176.600 0.063 0.000 1.047 67 K CA 1.999 58.294 56.287 0.013 0.000 0.942 67 K CB -0.074 32.419 32.500 -0.011 0.000 0.739 67 K HN 0.791 nan 8.250 nan 0.000 0.457 68 T N -2.425 112.130 114.554 0.002 0.000 3.129 68 T HA 0.011 4.362 4.350 0.001 0.000 0.251 68 T C 1.555 176.294 174.700 0.065 0.000 1.117 68 T CA 0.495 62.583 62.100 -0.020 0.000 1.034 68 T CB -0.107 68.573 68.868 -0.313 0.000 0.968 68 T HN 0.126 nan 8.240 nan 0.000 0.526 69 S N 0.774 116.509 115.700 0.059 0.000 2.515 69 S HA 0.144 4.615 4.470 0.001 0.000 0.231 69 S C 2.073 176.729 174.600 0.092 0.000 0.987 69 S CA 0.431 58.652 58.200 0.034 0.000 0.936 69 S CB -0.767 62.437 63.200 0.007 0.000 0.766 69 S HN 0.579 nan 8.310 nan 0.000 0.528 70 G N -0.191 108.720 108.800 0.185 0.000 2.985 70 G HA2 0.184 4.145 3.960 0.001 0.000 0.209 70 G HA3 0.184 4.145 3.960 0.001 0.000 0.209 70 G C -0.218 174.816 174.900 0.223 0.000 1.165 70 G CA -0.718 44.487 45.100 0.174 0.000 0.776 70 G HN 0.461 nan 8.290 nan 0.000 0.541 71 W N 0.945 122.253 121.300 0.012 0.000 2.253 71 W HA 0.602 5.263 4.660 0.001 0.000 0.322 71 W C 0.479 177.164 176.519 0.277 0.000 1.342 71 W CA -0.421 56.969 57.345 0.076 0.000 1.218 71 W CB 0.967 30.299 29.460 -0.214 0.000 1.205 71 W HN -0.110 nan 8.180 nan 0.000 0.551 72 S N 3.316 119.405 115.700 0.648 0.000 2.532 72 S HA 0.470 4.940 4.470 0.001 0.000 0.299 72 S C -1.191 173.849 174.600 0.733 0.000 1.105 72 S CA -0.874 57.718 58.200 0.653 0.000 1.018 72 S CB 0.482 63.877 63.200 0.326 0.000 1.021 72 S HN 0.341 nan 8.310 nan 0.000 0.483 73 L N 4.770 126.357 121.223 0.605 0.000 2.500 73 L HA 0.349 4.689 4.340 0.001 0.000 0.272 73 L C 1.153 178.044 176.870 0.036 0.000 1.149 73 L CA 0.843 55.619 54.840 -0.107 0.000 0.897 73 L CB 0.978 42.765 42.059 -0.453 0.000 1.178 73 L HN 0.738 nan 8.230 nan 0.000 0.473 74 S N 2.228 117.933 115.700 0.009 0.000 2.499 74 S HA 0.248 4.718 4.470 0.001 0.000 0.225 74 S C 0.434 175.070 174.600 0.061 0.000 1.050 74 S CA 0.442 58.690 58.200 0.080 0.000 0.928 74 S CB 0.074 63.338 63.200 0.107 0.000 0.803 74 S HN 0.898 nan 8.310 nan 0.000 0.506 75 S N -0.099 115.649 115.700 0.080 0.000 2.567 75 S HA 0.646 5.117 4.470 0.001 0.000 0.270 75 S C -1.153 173.608 174.600 0.267 0.000 1.152 75 S CA -0.187 58.103 58.200 0.150 0.000 0.835 75 S CB 1.265 64.539 63.200 0.123 0.000 1.115 75 S HN 0.983 nan 8.310 nan 0.000 0.459 76 V N 0.134 120.200 119.914 0.254 0.000 2.876 76 V HA 0.840 4.961 4.120 0.001 0.000 0.312 76 V C -1.076 175.195 176.094 0.295 0.000 1.085 76 V CA -0.714 61.755 62.300 0.280 0.000 0.945 76 V CB 1.788 33.736 31.823 0.208 0.000 1.017 76 V HN 1.240 nan 8.190 nan 0.000 0.428 77 K N 4.669 125.247 120.400 0.297 0.000 2.244 77 K HA 0.730 5.050 4.320 0.001 0.000 0.260 77 K C -1.740 174.895 176.600 0.058 0.000 0.951 77 K CA -0.802 55.476 56.287 -0.015 0.000 0.826 77 K CB 1.691 34.225 32.500 0.058 0.000 1.108 77 K HN 0.866 nan 8.250 nan 0.000 0.433 78 L N 2.703 123.900 121.223 -0.044 0.000 2.349 78 L HA 0.376 4.717 4.340 0.001 0.000 0.278 78 L C -0.694 176.209 176.870 0.055 0.000 0.996 78 L CA -0.660 54.238 54.840 0.096 0.000 0.825 78 L CB 2.120 44.237 42.059 0.097 0.000 1.243 78 L HN 0.562 nan 8.230 nan 0.000 0.412 79 S N 0.828 116.584 115.700 0.094 0.000 2.482 79 S HA 0.759 5.230 4.470 0.001 0.000 0.303 79 S C -0.025 174.618 174.600 0.073 0.000 1.091 79 S CA -0.657 57.591 58.200 0.081 0.000 1.057 79 S CB 2.043 65.299 63.200 0.093 0.000 1.031 79 S HN 0.721 nan 8.310 nan 0.000 0.485 80 T N -0.409 114.184 114.554 0.065 0.000 2.841 80 T HA 0.493 4.844 4.350 0.001 0.000 0.276 80 T C 1.061 175.826 174.700 0.110 0.000 1.003 80 T CA -0.908 61.224 62.100 0.054 0.000 0.995 80 T CB 1.088 69.966 68.868 0.016 0.000 1.260 80 T HN 0.453 nan 8.240 nan 0.000 0.581 81 R N 0.161 120.732 120.500 0.119 0.000 2.091 81 R HA -0.095 4.246 4.340 0.001 0.000 0.238 81 R C 1.652 178.098 176.300 0.244 0.000 1.136 81 R CA 1.780 58.014 56.100 0.223 0.000 0.959 81 R CB -0.323 30.084 30.300 0.178 0.000 0.856 81 R HN 0.589 nan 8.270 nan 0.000 0.437 82 N N -0.401 118.374 118.700 0.125 0.000 2.395 82 N HA 0.053 4.794 4.740 0.001 0.000 0.175 82 N C 0.057 175.594 175.510 0.045 0.000 1.029 82 N CA 0.715 53.814 53.050 0.082 0.000 0.897 82 N CB 0.404 38.901 38.487 0.015 0.000 0.991 82 N HN 0.151 nan 8.380 nan 0.000 0.441 83 L N -0.550 120.675 121.223 0.003 0.000 2.371 83 L HA 0.499 4.840 4.340 0.001 0.000 0.262 83 L C -0.944 175.983 176.870 0.094 0.000 1.006 83 L CA -0.865 53.926 54.840 -0.081 0.000 0.818 83 L CB 3.023 44.776 42.059 -0.510 0.000 1.354 83 L HN -0.135 nan 8.230 nan 0.000 0.415 84 C N 3.334 122.793 119.300 0.265 0.000 2.522 84 C HA 0.636 5.097 4.460 0.001 0.000 0.344 84 C C -1.000 174.162 174.990 0.286 0.000 1.104 84 C CA -0.498 58.640 59.018 0.201 0.000 1.317 84 C CB 0.746 28.609 27.740 0.205 0.000 1.896 84 C HN 0.659 nan 8.230 nan 0.000 0.443 85 L N 6.337 127.648 121.223 0.146 0.000 2.282 85 L HA 0.752 5.093 4.340 0.001 0.000 0.288 85 L C -1.116 175.561 176.870 -0.321 0.000 1.033 85 L CA 0.066 54.926 54.840 0.034 0.000 0.807 85 L CB 0.742 42.887 42.059 0.144 0.000 1.209 85 L HN 0.608 nan 8.230 nan 0.000 0.423 86 F N 5.682 125.633 119.950 0.002 0.000 2.427 86 F HA 0.537 5.065 4.527 0.002 0.000 0.346 86 F C -0.315 175.437 175.800 -0.080 0.000 1.120 86 F CA -0.460 57.535 58.000 -0.008 0.000 1.033 86 F CB 1.340 40.323 39.000 -0.028 0.000 1.126 86 F HN 0.220 nan 8.300 nan 0.000 0.462 87 L N 5.085 126.374 121.223 0.111 0.000 2.298 87 L HA 0.538 4.879 4.340 0.001 0.000 0.284 87 L C -0.319 176.570 176.870 0.032 0.000 1.013 87 L CA -0.749 54.095 54.840 0.006 0.000 0.824 87 L CB 1.292 43.318 42.059 -0.056 0.000 1.221 87 L HN 0.522 nan 8.230 nan 0.000 0.418 88 R N 4.870 125.370 120.500 0.000 0.000 2.207 88 R HA 0.533 4.874 4.340 0.001 0.000 0.334 88 R C -0.831 175.460 176.300 -0.014 0.000 1.013 88 R CA -0.629 55.470 56.100 -0.002 0.000 0.858 88 R CB 1.263 31.551 30.300 -0.021 0.000 1.094 88 R HN 0.526 nan 8.270 nan 0.000 0.457 89 L N 5.055 126.277 121.223 -0.000 0.000 2.357 89 L HA 0.440 4.780 4.340 0.001 0.000 0.273 89 L C -1.608 175.317 176.870 0.091 0.000 1.080 89 L CA -2.049 52.786 54.840 -0.008 0.000 0.803 89 L CB 0.979 43.012 42.059 -0.044 0.000 1.174 89 L HN 0.328 nan 8.230 nan 0.000 0.443 90 P HA 0.181 nan 4.420 nan 0.000 0.277 90 P C -0.205 177.261 177.300 0.276 0.000 1.271 90 P CA -0.572 62.632 63.100 0.175 0.000 0.795 90 P CB 1.448 33.246 31.700 0.164 0.000 1.101 91 K N 0.514 121.016 120.400 0.170 0.000 2.005 91 K HA 0.101 4.422 4.320 0.001 0.000 0.206 91 K C -1.306 175.327 176.600 0.054 0.000 1.044 91 K CA 1.050 57.406 56.287 0.115 0.000 0.942 91 K CB -2.027 30.512 32.500 0.064 0.000 0.727 91 K HN 0.465 nan 8.250 nan 0.000 0.439 92 P HA 0.144 nan 4.420 nan 0.000 0.287 92 P C -0.890 176.424 177.300 0.024 0.000 1.307 92 P CA -0.356 62.695 63.100 -0.081 0.000 0.777 92 P CB 0.298 31.894 31.700 -0.173 0.000 0.883 93 F N 2.757 122.649 119.950 -0.096 0.000 2.529 93 F HA 0.178 4.706 4.527 0.001 0.000 0.365 93 F C 1.509 177.192 175.800 -0.194 0.000 1.102 93 F CA -0.154 57.813 58.000 -0.054 0.000 1.271 93 F CB -0.280 38.763 39.000 0.071 0.000 1.120 93 F HN 0.425 nan 8.300 nan 0.000 0.579 94 H N 0.702 119.900 119.070 0.214 0.000 2.748 94 H HA 0.214 4.771 4.556 0.001 0.000 0.315 94 H C 0.718 176.092 175.328 0.076 0.000 1.429 94 H CA -0.588 55.530 56.048 0.117 0.000 1.444 94 H CB 0.713 30.521 29.762 0.076 0.000 1.827 94 H HN 0.377 nan 8.280 nan 0.000 0.754 95 D N -0.051 120.469 120.400 0.199 0.000 2.221 95 D HA -0.171 4.470 4.640 0.001 0.000 0.204 95 D C 1.606 177.945 176.300 0.065 0.000 0.982 95 D CA 0.964 55.018 54.000 0.090 0.000 0.857 95 D CB -0.178 40.661 40.800 0.065 0.000 0.934 95 D HN 0.524 nan 8.370 nan 0.000 0.475 96 N N 0.626 119.374 118.700 0.080 0.000 2.453 96 N HA -0.151 4.590 4.740 0.001 0.000 0.183 96 N C 1.635 177.165 175.510 0.034 0.000 1.041 96 N CA 0.405 53.483 53.050 0.048 0.000 0.900 96 N CB -0.631 37.881 38.487 0.043 0.000 0.961 96 N HN 0.277 nan 8.380 nan 0.000 0.443 97 L N -0.032 121.213 121.223 0.036 0.000 2.599 97 L HA 0.126 4.467 4.340 0.001 0.000 0.230 97 L C 2.153 179.095 176.870 0.120 0.000 1.141 97 L CA 0.283 55.128 54.840 0.009 0.000 0.877 97 L CB -0.076 41.898 42.059 -0.142 0.000 1.009 97 L HN 0.071 nan 8.230 nan 0.000 0.447 98 K N -0.161 120.277 120.400 0.064 0.000 2.211 98 K HA -0.153 4.167 4.320 0.001 0.000 0.203 98 K C 1.323 178.003 176.600 0.134 0.000 1.050 98 K CA 0.965 57.287 56.287 0.058 0.000 0.945 98 K CB -0.027 32.464 32.500 -0.015 0.000 0.732 98 K HN 0.266 nan 8.250 nan 0.000 0.451 99 D N 1.151 121.606 120.400 0.091 0.000 2.149 99 D HA -0.177 4.463 4.640 0.001 0.000 0.198 99 D C 1.786 178.157 176.300 0.119 0.000 0.990 99 D CA 0.889 54.941 54.000 0.086 0.000 0.839 99 D CB -0.036 40.788 40.800 0.039 0.000 0.948 99 D HN 0.070 nan 8.370 nan 0.000 0.460 100 L N -0.272 121.020 121.223 0.115 0.000 2.072 100 L HA -0.134 4.207 4.340 0.001 0.000 0.205 100 L C 1.989 178.973 176.870 0.190 0.000 1.079 100 L CA 1.421 56.306 54.840 0.075 0.000 0.752 100 L CB -0.682 41.368 42.059 -0.015 0.000 0.906 100 L HN -0.042 nan 8.230 nan 0.000 0.436 101 Y N 0.216 120.568 120.300 0.087 0.000 2.181 101 Y HA -0.185 4.365 4.550 0.001 0.000 0.288 101 Y C 2.723 178.676 175.900 0.089 0.000 1.146 101 Y CA 1.765 59.928 58.100 0.105 0.000 1.164 101 Y CB -0.434 38.073 38.460 0.077 0.000 0.982 101 Y HN 0.152 nan 8.280 nan 0.000 0.515 102 R N -1.426 119.219 120.500 0.242 0.000 2.115 102 R HA -0.158 4.182 4.340 0.001 0.000 0.230 102 R C 2.136 178.503 176.300 0.111 0.000 1.111 102 R CA 1.512 57.693 56.100 0.134 0.000 0.976 102 R CB -0.721 29.637 30.300 0.097 0.000 0.870 102 R HN 0.312 nan 8.270 nan 0.000 0.445 103 F N 0.575 120.513 119.950 -0.020 0.000 2.146 103 F HA -0.114 4.414 4.527 0.001 0.000 0.298 103 F C 1.742 177.506 175.800 -0.061 0.000 1.096 103 F CA 1.361 59.329 58.000 -0.053 0.000 1.275 103 F CB -0.224 38.701 39.000 -0.125 0.000 1.008 103 F HN -0.139 nan 8.300 nan 0.000 0.480 104 F N -0.215 119.644 119.950 -0.152 0.000 2.365 104 F HA -0.065 4.462 4.527 0.001 0.000 0.300 104 F C 2.324 177.865 175.800 -0.432 0.000 1.090 104 F CA 0.572 58.171 58.000 -0.669 0.000 1.408 104 F CB -0.310 38.316 39.000 -0.624 0.000 1.060 104 F HN 0.056 nan 8.300 nan 0.000 0.534 105 A N -1.087 121.725 122.820 -0.014 0.000 2.208 105 A HA 0.011 4.332 4.320 0.001 0.000 0.209 105 A C 1.291 178.857 177.584 -0.030 0.000 1.161 105 A CA 0.239 52.269 52.037 -0.012 0.000 0.782 105 A CB -0.499 18.511 19.000 0.017 0.000 0.816 105 A HN 0.154 nan 8.150 nan 0.000 0.477 106 S N -0.131 115.532 115.700 -0.063 0.000 2.560 106 S HA 0.145 4.615 4.470 0.001 0.000 0.284 106 S C 0.704 175.250 174.600 -0.090 0.000 1.327 106 S CA -0.028 58.059 58.200 -0.187 0.000 1.055 106 S CB 0.390 63.368 63.200 -0.370 0.000 0.868 106 S HN 0.447 nan 8.310 nan 0.000 0.506 107 K N 3.630 123.954 120.400 -0.126 0.000 2.397 107 K HA 0.185 4.506 4.320 0.001 0.000 0.202 107 K C 0.334 177.014 176.600 0.132 0.000 1.022 107 K CA -0.034 56.256 56.287 0.004 0.000 1.141 107 K CB 0.135 32.653 32.500 0.030 0.000 0.857 107 K HN 0.512 nan 8.250 nan 0.000 0.514 108 F N 0.810 120.700 119.950 -0.100 0.000 2.293 108 F HA -0.021 4.507 4.527 0.001 0.000 0.297 108 F C 1.254 176.959 175.800 -0.158 0.000 1.089 108 F CA -0.031 57.904 58.000 -0.109 0.000 1.377 108 F CB -0.102 38.829 39.000 -0.114 0.000 1.051 108 F HN -0.204 nan 8.300 nan 0.000 0.511 109 V N -3.603 116.272 119.914 -0.065 0.000 3.102 109 V HA 0.647 4.768 4.120 0.001 0.000 0.312 109 V C -0.253 175.619 176.094 -0.371 0.000 1.135 109 V CA -0.766 61.369 62.300 -0.275 0.000 1.022 109 V CB 1.479 32.997 31.823 -0.509 0.000 1.056 109 V HN -0.142 nan 8.190 nan 0.000 0.436 110 T N 2.788 117.108 114.554 -0.391 0.000 2.767 110 T HA 0.637 4.987 4.350 0.001 0.000 0.284 110 T C -0.780 173.604 174.700 -0.527 0.000 0.973 110 T CA 0.226 62.118 62.100 -0.348 0.000 0.996 110 T CB 0.444 69.147 68.868 -0.275 0.000 0.927 110 T HN 0.471 nan 8.240 nan 0.000 0.456 111 F N 2.770 122.628 119.950 -0.154 0.000 2.404 111 F HA 0.408 4.935 4.527 0.001 0.000 0.358 111 F C 0.286 176.133 175.800 0.079 0.000 1.120 111 F CA -0.725 57.246 58.000 -0.049 0.000 1.144 111 F CB 0.751 39.651 39.000 -0.166 0.000 1.133 111 F HN 0.165 nan 8.300 nan 0.000 0.495 112 V N 3.610 123.622 119.914 0.164 0.000 2.370 112 V HA 0.779 4.900 4.120 0.001 0.000 0.283 112 V C 0.334 176.443 176.094 0.024 0.000 1.023 112 V CA -0.547 61.726 62.300 -0.045 0.000 0.857 112 V CB 1.091 32.661 31.823 -0.420 0.000 0.985 112 V HN 0.878 nan 8.190 nan 0.000 0.443 113 G N 3.091 111.834 108.800 -0.095 0.000 2.658 113 G HA2 0.683 4.644 3.960 0.001 0.000 0.292 113 G HA3 0.683 4.644 3.960 0.001 0.000 0.292 113 G C -1.547 173.208 174.900 -0.241 0.000 1.320 113 G CA -0.646 44.171 45.100 -0.471 0.000 0.933 113 G HN 0.474 nan 8.290 nan 0.000 0.476 114 V N 1.652 121.410 119.914 -0.260 0.000 2.417 114 V HA 0.369 4.490 4.120 0.001 0.000 0.291 114 V C -0.405 175.607 176.094 -0.137 0.000 1.024 114 V CA -0.532 61.679 62.300 -0.148 0.000 0.861 114 V CB 1.305 33.058 31.823 -0.116 0.000 0.985 114 V HN 0.818 nan 8.190 nan 0.000 0.436 115 Q N 3.511 123.256 119.800 -0.091 0.000 2.454 115 Q HA -0.210 4.131 4.340 0.001 0.000 0.341 115 Q C 0.367 176.330 176.000 -0.062 0.000 1.437 115 Q CA 1.114 56.880 55.803 -0.061 0.000 0.935 115 Q CB -1.201 27.514 28.738 -0.038 0.000 1.164 115 Q HN 1.013 nan 8.270 nan 0.000 0.373 116 I N -3.992 116.546 120.570 -0.054 0.000 3.976 116 I HA 0.173 4.344 4.170 0.001 0.000 0.337 116 I C 1.642 177.773 176.117 0.022 0.000 1.359 116 I CA -0.094 61.194 61.300 -0.020 0.000 1.098 116 I CB 0.220 38.208 38.000 -0.020 0.000 1.027 116 I HN 0.161 nan 8.210 nan 0.000 0.394 117 E N 2.062 122.261 120.200 -0.000 0.000 2.051 117 E HA -0.214 4.137 4.350 0.001 0.000 0.192 117 E C 1.716 178.299 176.600 -0.030 0.000 0.991 117 E CA 1.602 57.999 56.400 -0.006 0.000 0.799 117 E CB 0.179 29.872 29.700 -0.011 0.000 0.748 117 E HN 0.512 nan 8.360 nan 0.000 0.449 118 E N 0.853 121.017 120.200 -0.059 0.000 2.072 118 E HA -0.175 4.175 4.350 0.001 0.000 0.191 118 E C 1.844 178.375 176.600 -0.116 0.000 0.985 118 E CA 0.845 57.166 56.400 -0.132 0.000 0.801 118 E CB -0.276 29.302 29.700 -0.203 0.000 0.750 118 E HN 0.361 nan 8.360 nan 0.000 0.452 119 D N 1.060 121.462 120.400 0.003 0.000 2.116 119 D HA -0.148 4.493 4.640 0.001 0.000 0.193 119 D C 2.266 178.674 176.300 0.180 0.000 0.998 119 D CA 0.786 54.903 54.000 0.195 0.000 0.836 119 D CB -0.265 40.696 40.800 0.269 0.000 0.951 119 D HN 0.163 nan 8.370 nan 0.000 0.449 120 L N 0.903 122.180 121.223 0.091 0.000 2.012 120 L HA -0.199 4.142 4.340 0.001 0.000 0.210 120 L C 2.124 178.999 176.870 0.008 0.000 1.073 120 L CA 1.104 55.968 54.840 0.039 0.000 0.748 120 L CB -0.412 41.659 42.059 0.021 0.000 0.891 120 L HN -0.076 nan 8.230 nan 0.000 0.431 121 D N 0.201 120.583 120.400 -0.031 0.000 2.097 121 D HA -0.154 4.487 4.640 0.001 0.000 0.195 121 D C 2.420 178.671 176.300 -0.081 0.000 0.989 121 D CA 1.220 55.181 54.000 -0.065 0.000 0.827 121 D CB -0.222 40.514 40.800 -0.106 0.000 0.966 121 D HN 0.259 nan 8.370 nan 0.000 0.456 122 L N 0.255 121.392 121.223 -0.143 0.000 2.046 122 L HA -0.148 4.193 4.340 0.001 0.000 0.208 122 L C 2.627 179.571 176.870 0.123 0.000 1.077 122 L CA 0.629 55.338 54.840 -0.218 0.000 0.747 122 L CB -0.388 41.215 42.059 -0.760 0.000 0.896 122 L HN 0.036 nan 8.230 nan 0.000 0.432 123 L N -0.539 120.873 121.223 0.315 0.000 2.012 123 L HA -0.259 4.082 4.340 0.001 0.000 0.210 123 L C 2.892 179.870 176.870 0.179 0.000 1.073 123 L CA 1.429 56.477 54.840 0.347 0.000 0.748 123 L CB -0.495 41.625 42.059 0.101 0.000 0.891 123 L HN 0.265 nan 8.230 nan 0.000 0.431 124 R N 0.366 120.912 120.500 0.076 0.000 2.062 124 R HA -0.179 4.162 4.340 0.001 0.000 0.231 124 R C 2.167 178.493 176.300 0.043 0.000 1.136 124 R CA 1.774 57.903 56.100 0.047 0.000 0.948 124 R CB -0.135 30.171 30.300 0.010 0.000 0.845 124 R HN 0.370 nan 8.270 nan 0.000 0.430 125 E N -0.087 120.116 120.200 0.004 0.000 2.077 125 E HA -0.163 4.187 4.350 0.001 0.000 0.193 125 E C 1.559 178.136 176.600 -0.039 0.000 0.989 125 E CA 1.468 57.852 56.400 -0.027 0.000 0.800 125 E CB 0.004 29.662 29.700 -0.070 0.000 0.746 125 E HN 0.398 nan 8.360 nan 0.000 0.452 126 N N -0.967 117.704 118.700 -0.049 0.000 2.388 126 N HA 0.006 4.747 4.740 0.001 0.000 0.176 126 N C 0.877 176.162 175.510 -0.376 0.000 1.062 126 N CA 0.738 53.665 53.050 -0.205 0.000 0.895 126 N CB 0.485 38.837 38.487 -0.225 0.000 1.018 126 N HN 0.218 nan 8.380 nan 0.000 0.456 127 H N -1.685 117.468 119.070 0.138 0.000 3.535 127 H HA 0.287 4.843 4.556 0.001 0.000 0.260 127 H C 0.637 176.134 175.328 0.282 0.000 1.173 127 H CA 0.542 56.704 56.048 0.189 0.000 1.168 127 H CB 0.832 30.743 29.762 0.248 0.000 1.568 127 H HN 0.138 nan 8.280 nan 0.000 0.602 128 G N 2.008 110.969 108.800 0.267 0.000 2.249 128 G HA2 -0.287 3.674 3.960 0.001 0.000 0.273 128 G HA3 -0.287 3.674 3.960 0.001 0.000 0.273 128 G C 0.045 175.152 174.900 0.345 0.000 1.036 128 G CA 0.551 45.804 45.100 0.255 0.000 0.824 128 G HN 0.366 nan 8.290 nan 0.000 0.504 129 L N 0.529 121.857 121.223 0.176 0.000 2.272 129 L HA 0.716 5.057 4.340 0.001 0.000 0.289 129 L C -0.098 176.710 176.870 -0.104 0.000 1.032 129 L CA -0.977 53.797 54.840 -0.109 0.000 0.810 129 L CB 1.518 43.306 42.059 -0.452 0.000 1.205 129 L HN -0.038 nan 8.230 nan 0.000 0.422 130 V N 6.543 126.408 119.914 -0.082 0.000 2.448 130 V HA 0.411 4.532 4.120 0.001 0.000 0.295 130 V C 0.057 176.057 176.094 -0.157 0.000 1.025 130 V CA -0.435 61.815 62.300 -0.084 0.000 0.859 130 V CB 1.830 33.650 31.823 -0.005 0.000 0.988 130 V HN 0.564 nan 8.190 nan 0.000 0.431 131 I N 5.304 125.752 120.570 -0.203 0.000 2.337 131 I HA 0.418 4.589 4.170 0.001 0.000 0.285 131 I C 1.317 177.385 176.117 -0.081 0.000 1.041 131 I CA -0.395 60.764 61.300 -0.236 0.000 1.199 131 I CB 1.106 38.856 38.000 -0.416 0.000 1.370 131 I HN 0.619 nan 8.210 nan 0.000 0.470 132 R N 3.188 123.671 120.500 -0.028 0.000 2.148 132 R HA -0.039 4.302 4.340 0.001 0.000 0.223 132 R C 0.826 177.147 176.300 0.036 0.000 1.088 132 R CA 0.884 56.988 56.100 0.007 0.000 0.985 132 R CB -0.010 30.297 30.300 0.011 0.000 0.880 132 R HN 0.586 nan 8.270 nan 0.000 0.451 133 N N 0.406 119.154 118.700 0.080 0.000 2.851 133 N HA 0.285 5.026 4.740 0.001 0.000 0.248 133 N C -1.701 173.893 175.510 0.139 0.000 1.221 133 N CA -0.202 52.905 53.050 0.096 0.000 0.847 133 N CB 1.045 39.579 38.487 0.078 0.000 1.150 133 N HN 0.051 nan 8.380 nan 0.000 0.507 134 A N 2.272 125.158 122.820 0.109 0.000 2.384 134 A HA 0.762 5.083 4.320 0.001 0.000 0.312 134 A C -1.251 176.404 177.584 0.119 0.000 1.113 134 A CA -0.588 51.538 52.037 0.149 0.000 0.779 134 A CB 1.486 20.566 19.000 0.132 0.000 1.307 134 A HN 0.517 nan 8.150 nan 0.000 0.436 135 I N 0.788 121.436 120.570 0.130 0.000 2.607 135 I HA 0.392 4.563 4.170 0.001 0.000 0.290 135 I C -1.088 175.087 176.117 0.096 0.000 1.129 135 I CA -0.590 60.772 61.300 0.105 0.000 1.042 135 I CB 2.023 40.093 38.000 0.116 0.000 1.242 135 I HN 0.545 nan 8.210 nan 0.000 0.421 136 N N 5.719 124.460 118.700 0.068 0.000 2.448 136 N HA 0.110 4.851 4.740 0.001 0.000 0.250 136 N C 0.825 176.350 175.510 0.025 0.000 1.136 136 N CA 0.174 53.238 53.050 0.022 0.000 0.953 136 N CB 0.921 39.409 38.487 0.003 0.000 1.251 136 N HN 0.590 nan 8.380 nan 0.000 0.502 137 V N 3.636 123.571 119.914 0.034 0.000 2.759 137 V HA -0.042 4.078 4.120 0.001 0.000 0.256 137 V C 1.861 177.971 176.094 0.026 0.000 1.080 137 V CA 2.179 64.532 62.300 0.089 0.000 1.101 137 V CB -0.677 31.231 31.823 0.142 0.000 0.698 137 V HN 0.741 nan 8.190 nan 0.000 0.477 138 G N -0.650 108.129 108.800 -0.037 0.000 2.422 138 G HA2 -0.313 3.648 3.960 0.001 0.000 0.218 138 G HA3 -0.313 3.648 3.960 0.001 0.000 0.218 138 G C 1.617 176.446 174.900 -0.119 0.000 1.146 138 G CA 1.044 46.091 45.100 -0.089 0.000 0.769 138 G HN 0.526 nan 8.290 nan 0.000 0.547 139 K N -0.345 119.988 120.400 -0.111 0.000 2.025 139 K HA -0.003 4.317 4.320 0.001 0.000 0.207 139 K C 2.415 178.983 176.600 -0.054 0.000 1.049 139 K CA 1.083 57.304 56.287 -0.110 0.000 0.933 139 K CB -0.245 32.209 32.500 -0.077 0.000 0.714 139 K HN 0.256 nan 8.250 nan 0.000 0.438 140 L N 0.999 122.217 121.223 -0.008 0.000 2.017 140 L HA -0.100 4.241 4.340 0.001 0.000 0.208 140 L C 2.187 179.043 176.870 -0.023 0.000 1.073 140 L CA 2.117 56.960 54.840 0.005 0.000 0.745 140 L CB -0.696 41.399 42.059 0.061 0.000 0.894 140 L HN 0.204 nan 8.230 nan 0.000 0.432 141 A N -0.349 122.456 122.820 -0.024 0.000 1.908 141 A HA -0.133 4.188 4.320 0.001 0.000 0.218 141 A C 2.467 180.027 177.584 -0.039 0.000 1.181 141 A CA 1.968 53.984 52.037 -0.035 0.000 0.627 141 A CB -1.251 17.729 19.000 -0.033 0.000 0.818 141 A HN 0.617 nan 8.150 nan 0.000 0.445 142 A N -0.439 122.348 122.820 -0.056 0.000 1.877 142 A HA -0.191 4.130 4.320 0.001 0.000 0.216 142 A C 1.989 179.554 177.584 -0.032 0.000 1.186 142 A CA 1.762 53.768 52.037 -0.052 0.000 0.620 142 A CB -0.534 18.407 19.000 -0.099 0.000 0.822 142 A HN 0.631 nan 8.150 nan 0.000 0.443 143 E N -0.536 119.643 120.200 -0.034 0.000 2.072 143 E HA -0.038 4.313 4.350 0.001 0.000 0.190 143 E C 2.390 178.976 176.600 -0.024 0.000 0.982 143 E CA 0.767 57.153 56.400 -0.023 0.000 0.803 143 E CB -0.266 29.422 29.700 -0.020 0.000 0.755 143 E HN 0.591 nan 8.360 nan 0.000 0.453 144 A N 1.530 124.331 122.820 -0.033 0.000 1.873 144 A HA -0.193 4.128 4.320 0.001 0.000 0.218 144 A C 2.064 179.630 177.584 -0.031 0.000 1.193 144 A CA 1.378 53.391 52.037 -0.041 0.000 0.629 144 A CB -0.301 18.663 19.000 -0.061 0.000 0.826 144 A HN 0.034 nan 8.150 nan 0.000 0.447 145 R N -1.542 118.944 120.500 -0.023 0.000 2.276 145 R HA 0.113 4.454 4.340 0.001 0.000 0.196 145 R C 1.300 177.598 176.300 -0.003 0.000 0.961 145 R CA 0.777 56.871 56.100 -0.011 0.000 1.024 145 R CB -0.690 29.611 30.300 0.001 0.000 0.940 145 R HN 0.910 nan 8.270 nan 0.000 0.480 146 G N 1.578 110.376 108.800 -0.004 0.000 2.221 146 G HA2 -0.242 3.719 3.960 0.001 0.000 0.265 146 G HA3 -0.242 3.719 3.960 0.001 0.000 0.265 146 G C -0.212 174.696 174.900 0.014 0.000 1.041 146 G CA 0.794 45.896 45.100 0.004 0.000 0.807 146 G HN 0.252 nan 8.290 nan 0.000 0.502 147 T N 0.700 115.265 114.554 0.017 0.000 2.912 147 T HA 0.469 4.820 4.350 0.001 0.000 0.326 147 T C 1.735 176.457 174.700 0.036 0.000 1.080 147 T CA -0.540 61.580 62.100 0.033 0.000 1.000 147 T CB 1.288 70.179 68.868 0.039 0.000 1.008 147 T HN 0.170 nan 8.240 nan 0.000 0.473 148 L N 2.548 123.808 121.223 0.061 0.000 2.046 148 L HA -0.067 4.274 4.340 0.001 0.000 0.208 148 L C 2.664 179.616 176.870 0.137 0.000 1.077 148 L CA 0.986 55.883 54.840 0.095 0.000 0.747 148 L CB -0.375 41.766 42.059 0.136 0.000 0.896 148 L HN 0.455 nan 8.230 nan 0.000 0.432 149 V N 0.471 120.478 119.914 0.155 0.000 2.594 149 V HA -0.235 3.886 4.120 0.001 0.000 0.253 149 V C 2.315 178.480 176.094 0.118 0.000 1.069 149 V CA 1.359 63.793 62.300 0.223 0.000 1.082 149 V CB -0.164 31.752 31.823 0.154 0.000 0.680 149 V HN 0.339 nan 8.190 nan 0.000 0.469 150 L N -0.073 121.159 121.223 0.015 0.000 2.187 150 L HA -0.230 4.110 4.340 0.001 0.000 0.213 150 L C 2.488 179.264 176.870 -0.156 0.000 1.100 150 L CA 2.198 57.008 54.840 -0.049 0.000 0.765 150 L CB -0.707 41.324 42.059 -0.047 0.000 0.904 150 L HN 0.480 nan 8.230 nan 0.000 0.437 151 E N 0.381 120.376 120.200 -0.342 0.000 2.265 151 E HA -0.186 4.165 4.350 0.001 0.000 0.196 151 E C 0.867 177.023 176.600 -0.739 0.000 0.996 151 E CA 0.942 56.947 56.400 -0.659 0.000 0.832 151 E CB 0.161 29.187 29.700 -1.122 0.000 0.756 151 E HN 0.477 nan 8.360 nan 0.000 0.491 152 F N 0.391 120.339 119.950 -0.004 0.000 2.772 152 F HA 0.332 4.859 4.527 0.001 0.000 0.302 152 F C -0.151 175.643 175.800 -0.011 0.000 1.136 152 F CA -0.263 57.733 58.000 -0.007 0.000 1.322 152 F CB 0.428 39.426 39.000 -0.004 0.000 0.967 152 F HN -0.148 nan 8.300 nan 0.000 0.513 153 L N -0.224 121.033 121.223 0.057 0.000 2.331 153 L HA 0.699 5.040 4.340 0.001 0.000 0.275 153 L C 0.983 177.853 176.870 0.000 0.000 1.022 153 L CA -0.978 53.882 54.840 0.032 0.000 0.812 153 L CB 1.363 43.424 42.059 0.003 0.000 1.257 153 L HN 0.180 nan 8.230 nan 0.000 0.435 154 G N 0.369 109.166 108.800 -0.004 0.000 2.621 154 G HA2 0.227 4.187 3.960 0.001 0.000 0.271 154 G HA3 0.227 4.187 3.960 0.001 0.000 0.271 154 G C 0.814 175.690 174.900 -0.041 0.000 1.236 154 G CA -0.105 44.979 45.100 -0.026 0.000 0.958 154 G HN 0.690 nan 8.290 nan 0.000 0.512 155 T N 0.009 114.532 114.554 -0.052 0.000 2.635 155 T HA -0.196 4.155 4.350 0.001 0.000 0.267 155 T C 2.433 177.109 174.700 -0.041 0.000 1.040 155 T CA 1.363 63.433 62.100 -0.050 0.000 1.156 155 T CB -0.188 68.650 68.868 -0.049 0.000 0.863 155 T HN 0.433 nan 8.240 nan 0.000 0.430 156 R N 1.218 121.693 120.500 -0.042 0.000 2.073 156 R HA -0.101 4.239 4.340 0.001 0.000 0.234 156 R C 2.323 178.599 176.300 -0.039 0.000 1.134 156 R CA 1.946 58.024 56.100 -0.037 0.000 0.952 156 R CB -0.614 29.657 30.300 -0.047 0.000 0.850 156 R HN 0.348 nan 8.270 nan 0.000 0.433 157 E N 0.650 120.828 120.200 -0.037 0.000 2.110 157 E HA -0.147 4.204 4.350 0.001 0.000 0.193 157 E C 1.973 178.546 176.600 -0.045 0.000 0.988 157 E CA 0.935 57.324 56.400 -0.019 0.000 0.804 157 E CB -0.426 29.271 29.700 -0.005 0.000 0.745 157 E HN 0.258 nan 8.360 nan 0.000 0.458 158 L N 0.219 121.409 121.223 -0.055 0.000 2.017 158 L HA -0.084 4.256 4.340 0.001 0.000 0.208 158 L C 2.166 178.968 176.870 -0.113 0.000 1.073 158 L CA 2.278 57.072 54.840 -0.077 0.000 0.745 158 L CB -1.032 40.991 42.059 -0.060 0.000 0.894 158 L HN 0.161 nan 8.230 nan 0.000 0.432 159 A N -1.260 121.506 122.820 -0.091 0.000 1.892 159 A HA -0.337 3.984 4.320 0.001 0.000 0.218 159 A C 2.407 179.883 177.584 -0.179 0.000 1.188 159 A CA 2.021 53.995 52.037 -0.106 0.000 0.631 159 A CB -1.289 17.677 19.000 -0.057 0.000 0.822 159 A HN 0.779 nan 8.150 nan 0.000 0.447 160 H N -0.803 118.079 119.070 -0.313 0.000 2.290 160 H HA -0.140 4.417 4.556 0.002 0.000 0.298 160 H C 1.982 176.678 175.328 -1.052 0.000 1.087 160 H CA 1.651 57.377 56.048 -0.537 0.000 1.291 160 H CB 0.046 29.551 29.762 -0.429 0.000 1.369 160 H HN 0.249 nan 8.280 nan 0.000 0.492 161 R N 0.367 120.340 120.500 -0.878 0.000 2.235 161 R HA -0.012 4.328 4.340 0.001 0.000 0.213 161 R C 2.226 178.304 176.300 -0.370 0.000 1.059 161 R CA 0.394 55.991 56.100 -0.838 0.000 0.997 161 R CB -0.452 29.681 30.300 -0.280 0.000 0.884 161 R HN 0.298 nan 8.270 nan 0.000 0.462 162 V N 0.067 119.793 119.914 -0.313 0.000 2.672 162 V HA 0.021 4.142 4.120 0.001 0.000 0.242 162 V C 1.999 178.079 176.094 -0.023 0.000 1.059 162 V CA 1.023 63.276 62.300 -0.079 0.000 1.081 162 V CB -0.035 31.744 31.823 -0.074 0.000 0.752 162 V HN 0.097 nan 8.190 nan 0.000 0.472 163 L N -2.645 118.475 121.223 -0.172 0.000 2.470 163 L HA 0.194 4.535 4.340 0.001 0.000 0.219 163 L C 0.522 177.453 176.870 0.101 0.000 1.071 163 L CA 0.136 54.963 54.840 -0.021 0.000 0.850 163 L CB -0.018 41.998 42.059 -0.071 0.000 1.040 163 L HN 0.388 nan 8.230 nan 0.000 0.475 164 W N 1.173 122.469 121.300 -0.008 0.000 5.770 164 W HA -0.242 4.419 4.660 0.001 0.000 0.389 164 W C 0.998 177.572 176.519 0.091 0.000 1.469 164 W CA 0.425 57.790 57.345 0.034 0.000 0.975 164 W CB -2.267 27.181 29.460 -0.021 0.000 2.622 164 W HN 0.265 nan 8.180 nan 0.000 1.500 165 S N -1.633 114.163 115.700 0.160 0.000 2.758 165 S HA 0.532 5.003 4.470 0.001 0.000 0.292 165 S C -0.061 174.632 174.600 0.154 0.000 1.131 165 S CA -0.926 57.373 58.200 0.165 0.000 0.997 165 S CB 2.234 65.528 63.200 0.156 0.000 1.111 165 S HN 0.114 nan 8.310 nan 0.000 0.552 166 D N -0.026 120.458 120.400 0.140 0.000 2.312 166 D HA 0.267 4.907 4.640 0.001 0.000 0.252 166 D C -0.184 176.169 176.300 0.088 0.000 1.150 166 D CA -0.207 53.855 54.000 0.103 0.000 0.870 166 D CB 0.582 41.435 40.800 0.088 0.000 1.153 166 D HN 0.571 nan 8.370 nan 0.000 0.457 167 L N 3.162 124.414 121.223 0.048 0.000 3.122 167 L HA 0.281 4.621 4.340 0.001 0.000 0.274 167 L C 2.076 178.954 176.870 0.012 0.000 1.222 167 L CA -0.379 54.478 54.840 0.028 0.000 1.028 167 L CB 0.974 43.022 42.059 -0.017 0.000 1.386 167 L HN 0.477 nan 8.230 nan 0.000 0.578 168 G N 0.227 109.038 108.800 0.019 0.000 2.422 168 G HA2 -0.316 3.645 3.960 0.001 0.000 0.218 168 G HA3 -0.316 3.645 3.960 0.001 0.000 0.218 168 G C 1.394 176.305 174.900 0.019 0.000 1.146 168 G CA 0.783 45.891 45.100 0.014 0.000 0.769 168 G HN 0.329 nan 8.290 nan 0.000 0.547 169 Q N -0.135 119.678 119.800 0.023 0.000 2.049 169 Q HA 0.020 4.360 4.340 0.001 0.000 0.198 169 Q C 2.334 178.351 176.000 0.029 0.000 0.971 169 Q CA 1.097 56.913 55.803 0.023 0.000 0.833 169 Q CB -0.572 28.175 28.738 0.015 0.000 0.896 169 Q HN 0.336 nan 8.270 nan 0.000 0.434 170 L N 0.807 122.048 121.223 0.031 0.000 1.989 170 L HA -0.175 4.165 4.340 0.001 0.000 0.211 170 L C 1.489 178.383 176.870 0.038 0.000 1.071 170 L CA 2.308 57.172 54.840 0.039 0.000 0.749 170 L CB -0.919 41.163 42.059 0.039 0.000 0.890 170 L HN 0.230 nan 8.230 nan 0.000 0.431 171 D N -1.101 119.310 120.400 0.018 0.000 2.149 171 D HA -0.200 4.441 4.640 0.001 0.000 0.198 171 D C 2.385 178.707 176.300 0.035 0.000 0.990 171 D CA 1.492 55.498 54.000 0.011 0.000 0.839 171 D CB -0.227 40.567 40.800 -0.011 0.000 0.948 171 D HN 0.402 nan 8.370 nan 0.000 0.460 172 S N -0.565 115.158 115.700 0.038 0.000 2.383 172 S HA -0.064 4.407 4.470 0.001 0.000 0.227 172 S C 2.047 176.688 174.600 0.069 0.000 1.026 172 S CA 0.530 58.756 58.200 0.044 0.000 0.981 172 S CB -0.117 63.103 63.200 0.034 0.000 0.818 172 S HN 0.178 nan 8.310 nan 0.000 0.472 173 I N 0.972 121.597 120.570 0.090 0.000 2.233 173 I HA -0.097 4.073 4.170 0.001 0.000 0.243 173 I C 2.469 178.746 176.117 0.266 0.000 1.093 173 I CA 1.208 62.594 61.300 0.144 0.000 1.380 173 I CB -0.353 37.737 38.000 0.150 0.000 1.067 173 I HN 0.317 nan 8.210 nan 0.000 0.413 174 E N 1.088 121.425 120.200 0.228 0.000 2.150 174 E HA -0.173 4.178 4.350 0.001 0.000 0.193 174 E C 2.297 179.003 176.600 0.177 0.000 0.985 174 E CA 1.103 57.634 56.400 0.219 0.000 0.814 174 E CB -0.175 29.515 29.700 -0.017 0.000 0.752 174 E HN 0.490 nan 8.360 nan 0.000 0.466 175 A N 2.058 124.947 122.820 0.114 0.000 2.019 175 A HA -0.200 4.121 4.320 0.001 0.000 0.219 175 A C 1.732 179.385 177.584 0.114 0.000 1.164 175 A CA 1.501 53.590 52.037 0.086 0.000 0.644 175 A CB -0.329 18.703 19.000 0.053 0.000 0.805 175 A HN 0.224 nan 8.150 nan 0.000 0.449 176 K N -1.669 118.816 120.400 0.142 0.000 2.861 176 K HA 0.126 4.447 4.320 0.001 0.000 0.210 176 K C 0.948 177.638 176.600 0.149 0.000 1.112 176 K CA -0.682 55.673 56.287 0.113 0.000 1.076 176 K CB -0.197 32.338 32.500 0.058 0.000 0.853 176 K HN 0.526 nan 8.250 nan 0.000 0.463 177 W N 3.175 124.472 121.300 -0.005 0.000 2.318 177 W HA -0.270 4.391 4.660 0.001 0.000 0.313 177 W C 1.500 178.012 176.519 -0.012 0.000 1.221 177 W CA 2.363 59.704 57.345 -0.007 0.000 1.266 177 W CB 0.281 29.743 29.460 0.004 0.000 1.150 177 W HN 0.502 nan 8.180 nan 0.000 0.496 178 E N 1.055 121.303 120.200 0.080 0.000 2.204 178 E HA -0.223 4.127 4.350 0.001 0.000 0.195 178 E C 1.429 177.959 176.600 -0.115 0.000 0.990 178 E CA 1.574 57.944 56.400 -0.049 0.000 0.821 178 E CB -0.851 28.871 29.700 0.037 0.000 0.750 178 E HN 0.379 nan 8.360 nan 0.000 0.477 179 K N 0.545 120.894 120.400 -0.085 0.000 2.367 179 K HA 0.350 4.671 4.320 0.001 0.000 0.194 179 K C 0.715 177.234 176.600 -0.135 0.000 1.027 179 K CA 0.374 56.606 56.287 -0.091 0.000 1.075 179 K CB 0.603 33.077 32.500 -0.043 0.000 0.845 179 K HN 0.107 nan 8.250 nan 0.000 0.529 180 A N 1.979 124.676 122.820 -0.206 0.000 2.440 180 A HA 0.417 4.738 4.320 0.001 0.000 0.251 180 A C 0.677 178.079 177.584 -0.303 0.000 1.089 180 A CA -0.088 51.800 52.037 -0.247 0.000 0.779 180 A CB 0.202 19.018 19.000 -0.306 0.000 1.022 180 A HN 0.283 nan 8.150 nan 0.000 0.492 181 G N 1.509 110.179 108.800 -0.215 0.000 2.621 181 G HA2 0.453 4.414 3.960 0.001 0.000 0.271 181 G HA3 0.453 4.414 3.960 0.001 0.000 0.271 181 G C -1.098 173.653 174.900 -0.248 0.000 1.236 181 G CA -0.636 44.342 45.100 -0.203 0.000 0.958 181 G HN 0.503 nan 8.290 nan 0.000 0.512 182 P HA -0.119 nan 4.420 nan 0.000 0.218 182 P C 1.262 178.445 177.300 -0.195 0.000 1.149 182 P CA 1.470 64.432 63.100 -0.229 0.000 0.817 182 P CB 0.233 31.824 31.700 -0.181 0.000 0.785 183 E N 0.968 121.095 120.200 -0.122 0.000 2.107 183 E HA -0.176 4.175 4.350 0.001 0.000 0.191 183 E C 1.930 178.497 176.600 -0.055 0.000 0.982 183 E CA 1.082 57.458 56.400 -0.041 0.000 0.809 183 E CB -0.497 29.217 29.700 0.022 0.000 0.756 183 E HN 0.227 nan 8.360 nan 0.000 0.459 184 E N 0.213 120.350 120.200 -0.106 0.000 2.152 184 E HA -0.162 4.189 4.350 0.001 0.000 0.192 184 E C 2.236 178.739 176.600 -0.162 0.000 0.983 184 E CA 0.962 57.291 56.400 -0.118 0.000 0.818 184 E CB -0.001 29.637 29.700 -0.103 0.000 0.758 184 E HN 0.435 nan 8.360 nan 0.000 0.467 185 Q N 0.439 120.071 119.800 -0.279 0.000 2.119 185 Q HA -0.119 4.222 4.340 0.001 0.000 0.201 185 Q C 2.337 178.280 176.000 -0.095 0.000 0.972 185 Q CA 0.713 56.336 55.803 -0.301 0.000 0.847 185 Q CB -0.040 28.314 28.738 -0.639 0.000 0.903 185 Q HN 0.259 nan 8.270 nan 0.000 0.433 186 L N 0.997 122.082 121.223 -0.230 0.000 2.017 186 L HA -0.227 4.114 4.340 0.001 0.000 0.208 186 L C 2.448 179.146 176.870 -0.286 0.000 1.073 186 L CA 1.536 56.197 54.840 -0.298 0.000 0.745 186 L CB -0.175 41.739 42.059 -0.242 0.000 0.894 186 L HN 0.238 nan 8.230 nan 0.000 0.432 187 E N -0.483 119.418 120.200 -0.499 0.000 2.058 187 E HA -0.301 4.050 4.350 0.001 0.000 0.194 187 E C 2.098 178.475 176.600 -0.372 0.000 0.997 187 E CA 1.300 57.133 56.400 -0.944 0.000 0.801 187 E CB -0.176 29.056 29.700 -0.780 0.000 0.746 187 E HN 0.601 nan 8.360 nan 0.000 0.450 188 A N 1.226 123.992 122.820 -0.090 0.000 1.883 188 A HA -0.182 4.139 4.320 0.001 0.000 0.217 188 A C 2.426 180.082 177.584 0.120 0.000 1.186 188 A CA 2.142 54.227 52.037 0.079 0.000 0.624 188 A CB -0.940 18.240 19.000 0.299 0.000 0.822 188 A HN 0.446 nan 8.150 nan 0.000 0.444 189 A N -0.271 122.666 122.820 0.195 0.000 1.908 189 A HA 0.126 4.446 4.320 0.001 0.000 0.218 189 A C 2.517 180.292 177.584 0.318 0.000 1.181 189 A CA 2.276 54.514 52.037 0.334 0.000 0.627 189 A CB -1.028 18.302 19.000 0.549 0.000 0.818 189 A HN 1.101 nan 8.150 nan 0.000 0.445 190 A N -0.164 122.805 122.820 0.247 0.000 1.898 190 A HA -0.051 4.270 4.320 0.001 0.000 0.216 190 A C 2.128 179.832 177.584 0.199 0.000 1.181 190 A CA 1.452 53.633 52.037 0.240 0.000 0.620 190 A CB -0.600 18.539 19.000 0.231 0.000 0.819 190 A HN 0.488 nan 8.150 nan 0.000 0.442 191 I N -0.313 120.322 120.570 0.108 0.000 2.163 191 I HA -0.288 3.883 4.170 0.001 0.000 0.243 191 I C 2.521 178.788 176.117 0.250 0.000 1.085 191 I CA 1.744 63.146 61.300 0.169 0.000 1.347 191 I CB -0.441 37.609 38.000 0.083 0.000 1.044 191 I HN 0.431 nan 8.210 nan 0.000 0.408 192 E N 0.593 120.897 120.200 0.172 0.000 2.110 192 E HA -0.174 4.177 4.350 0.001 0.000 0.193 192 E C 2.283 178.969 176.600 0.143 0.000 0.988 192 E CA 1.123 57.605 56.400 0.137 0.000 0.804 192 E CB -0.310 29.445 29.700 0.092 0.000 0.745 192 E HN 0.629 nan 8.360 nan 0.000 0.458 193 G N 0.707 109.614 108.800 0.179 0.000 2.421 193 G HA2 -0.279 3.682 3.960 0.001 0.000 0.216 193 G HA3 -0.279 3.682 3.960 0.001 0.000 0.216 193 G C 1.216 176.225 174.900 0.182 0.000 1.171 193 G CA 0.680 45.873 45.100 0.155 0.000 0.775 193 G HN 0.358 nan 8.290 nan 0.000 0.543 194 W N 1.328 122.666 121.300 0.064 0.000 2.358 194 W HA 0.024 4.685 4.660 0.001 0.000 0.303 194 W C 2.357 178.907 176.519 0.052 0.000 1.208 194 W CA 1.190 58.572 57.345 0.061 0.000 1.274 194 W CB -0.356 29.144 29.460 0.066 0.000 1.138 194 W HN 0.130 nan 8.180 nan 0.000 0.515 195 L N 0.202 121.478 121.223 0.088 0.000 2.013 195 L HA -0.314 4.026 4.340 0.001 0.000 0.212 195 L C 2.300 179.068 176.870 -0.171 0.000 1.073 195 L CA 1.237 55.995 54.840 -0.136 0.000 0.753 195 L CB -1.007 41.068 42.059 0.027 0.000 0.890 195 L HN 0.015 nan 8.230 nan 0.000 0.432 196 I N -1.128 119.404 120.570 -0.063 0.000 2.500 196 I HA -0.144 4.027 4.170 0.001 0.000 0.252 196 I C 2.543 178.650 176.117 -0.017 0.000 1.142 196 I CA 0.883 62.162 61.300 -0.034 0.000 1.451 196 I CB -0.961 37.030 38.000 -0.016 0.000 1.093 196 I HN 0.018 nan 8.210 nan 0.000 0.430 197 V N 1.595 121.478 119.914 -0.051 0.000 2.282 197 V HA -0.303 3.817 4.120 0.001 0.000 0.249 197 V C 2.364 178.422 176.094 -0.060 0.000 1.057 197 V CA 1.839 64.123 62.300 -0.026 0.000 1.032 197 V CB -0.760 31.036 31.823 -0.045 0.000 0.645 197 V HN 0.466 nan 8.190 nan 0.000 0.447 198 N N -0.015 118.520 118.700 -0.276 0.000 2.120 198 N HA -0.135 4.606 4.740 0.001 0.000 0.188 198 N C 1.838 177.259 175.510 -0.149 0.000 1.024 198 N CA 1.588 54.456 53.050 -0.303 0.000 0.852 198 N CB -0.221 37.916 38.487 -0.584 0.000 1.003 198 N HN 0.359 nan 8.380 nan 0.000 0.424 199 V N 1.226 121.078 119.914 -0.104 0.000 2.287 199 V HA -0.230 3.891 4.120 0.001 0.000 0.248 199 V C 2.130 178.240 176.094 0.028 0.000 1.053 199 V CA 1.513 63.789 62.300 -0.039 0.000 1.027 199 V CB -0.616 31.198 31.823 -0.016 0.000 0.646 199 V HN 0.547 nan 8.190 nan 0.000 0.447 200 W N 1.069 122.311 121.300 -0.096 0.000 2.358 200 W HA -0.173 4.487 4.660 0.001 0.000 0.303 200 W C 2.071 178.551 176.519 -0.065 0.000 1.208 200 W CA 1.851 59.156 57.345 -0.068 0.000 1.274 200 W CB -0.243 29.185 29.460 -0.054 0.000 1.138 200 W HN 0.350 nan 8.180 nan 0.000 0.515 201 D N 0.255 120.638 120.400 -0.029 0.000 2.144 201 D HA -0.211 4.429 4.640 0.001 0.000 0.199 201 D C 2.295 178.481 176.300 -0.189 0.000 0.984 201 D CA 1.465 55.393 54.000 -0.120 0.000 0.834 201 D CB -0.513 40.268 40.800 -0.032 0.000 0.955 201 D HN 0.366 nan 8.370 nan 0.000 0.465 202 Q N 0.215 119.924 119.800 -0.152 0.000 1.967 202 Q HA -0.092 4.249 4.340 0.001 0.000 0.202 202 Q C 2.658 178.538 176.000 -0.201 0.000 0.985 202 Q CA 0.826 56.544 55.803 -0.142 0.000 0.839 202 Q CB -0.443 28.238 28.738 -0.094 0.000 0.906 202 Q HN 0.340 nan 8.270 nan 0.000 0.423 203 L N 0.484 121.565 121.223 -0.237 0.000 2.127 203 L HA -0.192 4.148 4.340 0.001 0.000 0.211 203 L C 2.659 179.267 176.870 -0.436 0.000 1.089 203 L CA 1.002 55.669 54.840 -0.288 0.000 0.757 203 L CB -0.550 41.355 42.059 -0.257 0.000 0.899 203 L HN 0.201 nan 8.230 nan 0.000 0.434 204 S N 0.012 115.301 115.700 -0.684 0.000 2.406 204 S HA -0.142 4.329 4.470 0.001 0.000 0.228 204 S C 1.211 175.588 174.600 -0.372 0.000 1.020 204 S CA 1.626 59.373 58.200 -0.755 0.000 0.965 204 S CB -0.129 62.392 63.200 -1.133 0.000 0.798 204 S HN 0.726 nan 8.310 nan 0.000 0.488 205 D N -0.122 120.117 120.400 -0.270 0.000 2.527 205 D HA 0.104 4.744 4.640 0.001 0.000 0.224 205 D C 0.503 176.729 176.300 -0.123 0.000 1.217 205 D CA -0.334 53.568 54.000 -0.163 0.000 0.819 205 D CB -0.602 40.127 40.800 -0.118 0.000 1.061 205 D HN 0.660 nan 8.370 nan 0.000 0.515 206 E N 0.000 120.121 120.200 -0.131 0.000 2.725 206 E HA 0.000 4.351 4.350 0.001 0.000 0.291 206 E CA 0.000 56.344 56.400 -0.094 0.000 0.976 206 E CB 0.000 29.648 29.700 -0.087 0.000 0.812 206 E HN 0.000 nan 8.360 nan 0.000 0.440