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_D 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 0.000 174.580 174.600 -0.033 0.000 1.055 1 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 2 A N 2.171 124.934 122.820 -0.096 0.000 2.603 2 A HA 0.504 4.824 4.320 0.000 0.000 0.235 2 A C 0.444 177.981 177.584 -0.078 0.000 1.035 2 A CA 1.224 53.145 52.037 -0.193 0.000 0.755 2 A CB -0.512 18.104 19.000 -0.639 0.000 0.954 2 A HN 1.593 nan 8.150 nan 0.000 0.511 3 S N 1.015 116.775 115.700 0.100 0.000 2.588 3 S HA 0.637 5.107 4.470 0.000 0.000 0.269 3 S C -0.875 173.971 174.600 0.410 0.000 1.157 3 S CA -0.680 57.673 58.200 0.254 0.000 0.824 3 S CB 0.566 63.854 63.200 0.146 0.000 1.126 3 S HN 0.611 nan 8.310 nan 0.000 0.464 4 F N 2.895 122.925 119.950 0.133 0.000 2.626 4 F HA 0.276 4.803 4.527 0.000 0.000 0.353 4 F C 0.940 176.780 175.800 0.066 0.000 1.230 4 F CA -1.114 56.963 58.000 0.128 0.000 1.298 4 F CB 0.138 39.206 39.000 0.115 0.000 1.670 4 F HN 0.710 nan 8.300 nan 0.000 0.633 5 D N -1.015 119.450 120.400 0.108 0.000 2.358 5 D HA 0.149 4.790 4.640 0.000 0.000 0.224 5 D C 1.176 177.473 176.300 -0.006 0.000 1.123 5 D CA -0.093 53.937 54.000 0.050 0.000 0.833 5 D CB -0.241 40.583 40.800 0.039 0.000 0.946 5 D HN 0.342 nan 8.370 nan 0.000 0.505 6 G N 0.589 109.377 108.800 -0.021 0.000 2.516 6 G HA2 0.407 4.367 3.960 0.000 0.000 0.276 6 G HA3 0.407 4.367 3.960 0.000 0.000 0.276 6 G C -2.313 172.545 174.900 -0.070 0.000 1.390 6 G CA -1.125 43.947 45.100 -0.047 0.000 1.050 6 G HN 0.059 nan 8.290 nan 0.000 0.519 7 P HA 0.210 nan 4.420 nan 0.000 0.269 7 P C -0.560 176.475 177.300 -0.442 0.000 1.209 7 P CA 0.067 62.967 63.100 -0.333 0.000 0.776 7 P CB 0.719 32.173 31.700 -0.410 0.000 0.876 8 K N 2.778 122.855 120.400 -0.540 0.000 2.345 8 K HA 0.488 4.808 4.320 0.000 0.000 0.255 8 K C -1.478 174.855 176.600 -0.443 0.000 0.934 8 K CA -0.548 55.580 56.287 -0.264 0.000 0.801 8 K CB 0.714 33.159 32.500 -0.092 0.000 1.137 8 K HN 0.255 nan 8.250 nan 0.000 0.424 9 F N 2.400 122.424 119.950 0.123 0.000 2.508 9 F HA 0.418 4.945 4.527 0.000 0.000 0.325 9 F C 0.459 176.178 175.800 -0.134 0.000 1.090 9 F CA -0.806 57.202 58.000 0.014 0.000 0.945 9 F CB 1.978 40.959 39.000 -0.032 0.000 1.156 9 F HN 0.435 nan 8.300 nan 0.000 0.463 13 D N 1.715 122.094 120.400 -0.035 0.000 2.368 13 D HA 0.416 5.057 4.640 0.000 0.000 0.218 13 D C 1.733 178.031 176.300 -0.004 0.000 1.112 13 D CA 0.593 54.638 54.000 0.075 0.000 0.834 13 D CB -0.110 40.843 40.800 0.255 0.000 0.953 13 D HN 0.908 nan 8.370 nan 0.000 0.505 14 G N 0.566 109.288 108.800 -0.130 0.000 2.225 14 G HA2 -0.321 3.639 3.960 0.000 0.000 0.254 14 G HA3 -0.321 3.639 3.960 0.000 0.000 0.254 14 G C 0.548 175.314 174.900 -0.224 0.000 0.988 14 G CA 0.503 45.504 45.100 -0.164 0.000 0.625 14 G HN 0.820 nan 8.290 nan 0.000 0.527 15 S N -0.419 115.184 115.700 -0.161 0.000 2.596 15 S HA 0.629 5.099 4.470 0.000 0.000 0.260 15 S C -0.149 174.268 174.600 -0.305 0.000 1.336 15 S CA -0.082 58.078 58.200 -0.067 0.000 0.993 15 S CB 1.051 64.300 63.200 0.082 0.000 0.923 15 S HN 0.524 nan 8.310 nan 0.000 0.567 16 Y N -1.036 119.237 120.300 -0.045 0.000 2.485 16 Y HA 0.587 5.137 4.550 0.000 0.000 0.345 16 Y C -0.250 175.653 175.900 0.005 0.000 0.998 16 Y CA -1.101 56.976 58.100 -0.039 0.000 1.059 16 Y CB 1.951 40.402 38.460 -0.015 0.000 1.234 16 Y HN 0.506 nan 8.280 nan 0.000 0.461 17 V N 3.141 123.165 119.914 0.184 0.000 2.417 17 V HA 0.358 4.478 4.120 0.000 0.000 0.291 17 V C -0.559 175.688 176.094 0.255 0.000 1.024 17 V CA -1.057 61.375 62.300 0.221 0.000 0.861 17 V CB 1.315 33.276 31.823 0.231 0.000 0.985 17 V HN 0.735 nan 8.190 nan 0.000 0.436 18 Q N 2.243 122.178 119.800 0.224 0.000 2.260 18 Q HA 0.644 4.984 4.340 0.000 0.000 0.242 18 Q C 0.218 176.461 176.000 0.406 0.000 0.932 18 Q CA -0.346 55.605 55.803 0.247 0.000 0.891 18 Q CB 1.760 30.627 28.738 0.215 0.000 1.222 18 Q HN 0.946 nan 8.270 nan 0.000 0.453 19 T N -1.351 113.426 114.554 0.373 0.000 2.901 19 T HA 0.782 5.133 4.350 0.000 0.000 0.293 19 T C -1.175 173.587 174.700 0.103 0.000 1.084 19 T CA -1.008 61.311 62.100 0.365 0.000 1.008 19 T CB 1.948 70.994 68.868 0.297 0.000 1.170 19 T HN 0.407 nan 8.240 nan 0.000 0.509 20 K N 0.411 120.725 120.400 -0.143 0.000 2.550 20 K HA 0.584 4.904 4.320 0.000 0.000 0.252 20 K C -1.586 174.853 176.600 -0.268 0.000 0.943 20 K CA -0.288 55.744 56.287 -0.424 0.000 0.806 20 K CB 2.096 33.913 32.500 -1.139 0.000 1.289 20 K HN 0.813 nan 8.250 nan 0.000 0.435 21 T N 4.792 119.219 114.554 -0.211 0.000 2.791 21 T HA 0.534 4.884 4.350 0.000 0.000 0.288 21 T C -0.662 173.921 174.700 -0.195 0.000 0.999 21 T CA -0.552 61.478 62.100 -0.117 0.000 0.952 21 T CB 0.165 68.989 68.868 -0.073 0.000 0.938 21 T HN 0.586 nan 8.240 nan 0.000 0.444 22 I N 1.108 121.556 120.570 -0.203 0.000 2.441 22 I HA 0.536 4.706 4.170 0.000 0.000 0.295 22 I C -0.915 175.130 176.117 -0.121 0.000 0.994 22 I CA -0.520 60.645 61.300 -0.224 0.000 1.144 22 I CB 1.453 39.234 38.000 -0.365 0.000 1.314 22 I HN 0.355 nan 8.210 nan 0.000 0.445 23 D N 7.443 127.783 120.400 -0.099 0.000 2.365 23 D HA 0.177 4.817 4.640 0.000 0.000 0.237 23 D C -0.383 175.880 176.300 -0.061 0.000 1.190 23 D CA -0.066 53.899 54.000 -0.059 0.000 0.867 23 D CB 1.875 42.649 40.800 -0.044 0.000 1.050 23 D HN 0.321 nan 8.370 nan 0.000 0.491 24 V N 2.895 122.776 119.914 -0.055 0.000 2.389 24 V HA 0.344 4.464 4.120 0.000 0.000 0.264 24 V C 1.181 177.268 176.094 -0.013 0.000 1.049 24 V CA -0.265 62.002 62.300 -0.055 0.000 0.932 24 V CB 1.093 32.864 31.823 -0.086 0.000 1.011 24 V HN 0.560 nan 8.190 nan 0.000 0.475 25 G N 3.052 111.842 108.800 -0.017 0.000 2.606 25 G HA2 0.330 4.290 3.960 0.000 0.000 0.262 25 G HA3 0.330 4.290 3.960 0.000 0.000 0.262 25 G C 1.098 175.990 174.900 -0.012 0.000 1.394 25 G CA 0.315 45.411 45.100 -0.006 0.000 1.044 25 G HN 0.758 nan 8.290 nan 0.000 0.553 26 S N -1.833 113.798 115.700 -0.115 0.000 2.561 26 S HA 0.045 4.515 4.470 0.000 0.000 0.225 26 S C 1.739 176.256 174.600 -0.139 0.000 0.977 26 S CA 1.576 59.602 58.200 -0.290 0.000 0.926 26 S CB 0.218 63.007 63.200 -0.685 0.000 0.769 26 S HN 0.303 nan 8.310 nan 0.000 0.533 27 S N 0.353 116.004 115.700 -0.081 0.000 2.575 27 S HA 0.240 4.710 4.470 0.000 0.000 0.230 27 S C 0.168 174.751 174.600 -0.028 0.000 1.062 27 S CA -0.148 58.020 58.200 -0.053 0.000 0.913 27 S CB 0.070 63.240 63.200 -0.050 0.000 0.837 27 S HN 0.654 nan 8.310 nan 0.000 0.487 28 T N 3.196 117.733 114.554 -0.028 0.000 2.905 28 T HA 0.033 4.383 4.350 0.000 0.000 0.299 28 T C -0.443 174.254 174.700 -0.005 0.000 1.024 28 T CA 0.216 62.304 62.100 -0.020 0.000 1.151 28 T CB 0.299 69.144 68.868 -0.038 0.000 0.987 28 T HN 0.083 nan 8.240 nan 0.000 0.535 29 D N 2.660 123.069 120.400 0.016 0.000 2.380 29 D HA 0.162 4.802 4.640 0.000 0.000 0.230 29 D C 1.136 177.473 176.300 0.062 0.000 1.154 29 D CA -0.909 53.108 54.000 0.029 0.000 0.859 29 D CB 0.343 41.160 40.800 0.029 0.000 1.045 29 D HN 0.628 nan 8.370 nan 0.000 0.495 30 I N 0.567 121.158 120.570 0.036 0.000 3.728 30 I HA 0.030 4.200 4.170 0.000 0.000 0.307 30 I C 1.410 177.570 176.117 0.072 0.000 1.276 30 I CA -0.297 61.043 61.300 0.066 0.000 1.285 30 I CB 0.138 38.116 38.000 -0.037 0.000 1.038 30 I HN 0.019 nan 8.210 nan 0.000 0.445 31 S N 2.610 118.328 115.700 0.031 0.000 2.372 31 S HA -0.107 4.363 4.470 0.000 0.000 0.227 31 S C -0.350 174.244 174.600 -0.010 0.000 1.044 31 S CA 2.075 60.279 58.200 0.008 0.000 1.050 31 S CB -1.440 61.767 63.200 0.011 0.000 0.901 31 S HN 0.445 nan 8.310 nan 0.000 0.447 32 P HA -0.058 nan 4.420 nan 0.000 0.218 32 P C 0.707 177.863 177.300 -0.240 0.000 1.149 32 P CA 1.081 64.074 63.100 -0.179 0.000 0.817 32 P CB -0.082 31.430 31.700 -0.313 0.000 0.785 33 Y N -1.085 119.224 120.300 0.015 0.000 2.314 33 Y HA -0.013 4.537 4.550 0.000 0.000 0.294 33 Y C 2.313 178.228 175.900 0.024 0.000 1.119 33 Y CA 0.673 58.824 58.100 0.084 0.000 1.179 33 Y CB -1.197 37.239 38.460 -0.040 0.000 1.025 33 Y HN -0.200 nan 8.280 nan 0.000 0.541 34 L N -0.912 120.300 121.223 -0.019 0.000 2.012 34 L HA -0.275 4.065 4.340 0.000 0.000 0.210 34 L C 2.409 179.241 176.870 -0.063 0.000 1.073 34 L CA 1.563 56.224 54.840 -0.298 0.000 0.748 34 L CB -0.815 40.969 42.059 -0.458 0.000 0.891 34 L HN 0.137 nan 8.230 nan 0.000 0.431 35 S N 0.230 115.940 115.700 0.016 0.000 2.374 35 S HA -0.183 4.287 4.470 0.000 0.000 0.227 35 S C 1.985 176.621 174.600 0.060 0.000 1.037 35 S CA 1.398 59.637 58.200 0.065 0.000 1.024 35 S CB -0.405 62.814 63.200 0.031 0.000 0.861 35 S HN 0.297 nan 8.310 nan 0.000 0.456 36 L N 0.807 122.052 121.223 0.037 0.000 2.093 36 L HA -0.067 4.273 4.340 0.000 0.000 0.208 36 L C 2.240 179.104 176.870 -0.010 0.000 1.085 36 L CA 0.697 55.542 54.840 0.008 0.000 0.755 36 L CB -0.464 41.614 42.059 0.032 0.000 0.904 36 L HN 0.293 nan 8.230 nan 0.000 0.435 37 I N -0.066 120.534 120.570 0.050 0.000 2.179 37 I HA -0.290 3.880 4.170 0.000 0.000 0.242 37 I C 2.745 178.948 176.117 0.142 0.000 1.088 37 I CA 1.431 62.772 61.300 0.068 0.000 1.357 37 I CB -0.926 37.129 38.000 0.092 0.000 1.051 37 I HN 0.376 nan 8.210 nan 0.000 0.409 38 R N 1.056 121.702 120.500 0.242 0.000 2.073 38 R HA -0.225 4.115 4.340 0.000 0.000 0.234 38 R C 2.210 178.583 176.300 0.122 0.000 1.134 38 R CA 1.902 58.150 56.100 0.247 0.000 0.952 38 R CB -0.286 30.215 30.300 0.335 0.000 0.850 38 R HN 0.389 nan 8.270 nan 0.000 0.433 39 E N 0.272 120.524 120.200 0.087 0.000 2.058 39 E HA -0.262 4.088 4.350 0.000 0.000 0.194 39 E C 1.507 178.115 176.600 0.013 0.000 0.997 39 E CA 2.051 58.473 56.400 0.038 0.000 0.801 39 E CB -0.211 29.500 29.700 0.018 0.000 0.746 39 E HN 0.374 nan 8.360 nan 0.000 0.450 40 D N -0.504 119.892 120.400 -0.006 0.000 2.144 40 D HA -0.137 4.503 4.640 0.000 0.000 0.199 40 D C 2.026 178.328 176.300 0.003 0.000 0.984 40 D CA 1.397 55.385 54.000 -0.021 0.000 0.834 40 D CB -0.205 40.553 40.800 -0.070 0.000 0.955 40 D HN 0.088 nan 8.370 nan 0.000 0.465 41 S N -1.007 114.704 115.700 0.018 0.000 2.356 41 S HA -0.115 4.356 4.470 0.000 0.000 0.223 41 S C 2.060 176.663 174.600 0.006 0.000 1.032 41 S CA 1.070 59.277 58.200 0.012 0.000 1.005 41 S CB -0.370 62.828 63.200 -0.003 0.000 0.867 41 S HN 0.337 nan 8.310 nan 0.000 0.449 42 I N 0.952 121.525 120.570 0.005 0.000 2.233 42 I HA -0.118 4.052 4.170 0.000 0.000 0.243 42 I C 2.178 178.288 176.117 -0.012 0.000 1.093 42 I CA 1.038 62.330 61.300 -0.014 0.000 1.380 42 I CB -0.256 37.725 38.000 -0.031 0.000 1.067 42 I HN 0.301 nan 8.210 nan 0.000 0.413 43 L N 0.232 121.451 121.223 -0.007 0.000 2.131 43 L HA -0.086 4.254 4.340 0.000 0.000 0.206 43 L C 1.638 178.510 176.870 0.004 0.000 1.087 43 L CA 1.144 55.980 54.840 -0.006 0.000 0.767 43 L CB -0.398 41.656 42.059 -0.007 0.000 0.917 43 L HN 0.361 nan 8.230 nan 0.000 0.441 44 N N -0.993 117.713 118.700 0.010 0.000 2.210 44 N HA 0.071 4.811 4.740 0.000 0.000 0.203 44 N C 1.358 176.890 175.510 0.036 0.000 1.175 44 N CA 0.735 53.798 53.050 0.022 0.000 0.894 44 N CB 1.020 39.521 38.487 0.022 0.000 1.041 44 N HN 0.197 nan 8.380 nan 0.000 0.506 45 G N 0.282 109.103 108.800 0.035 0.000 3.519 45 G HA2 0.104 4.064 3.960 0.000 0.000 0.269 45 G HA3 0.104 4.064 3.960 0.000 0.000 0.269 45 G C -0.037 174.906 174.900 0.071 0.000 1.028 45 G CA -0.390 44.742 45.100 0.054 0.000 0.809 45 G HN 0.177 nan 8.290 nan 0.000 0.521 46 N N 0.305 119.040 118.700 0.059 0.000 2.735 46 N HA -0.215 4.526 4.740 0.000 0.000 0.248 46 N C 0.888 176.450 175.510 0.088 0.000 1.083 46 N CA 0.606 53.703 53.050 0.079 0.000 0.703 46 N CB -0.755 37.798 38.487 0.109 0.000 1.005 46 N HN 0.475 nan 8.380 nan 0.000 0.550 47 R N -3.232 117.285 120.500 0.028 0.000 3.770 47 R HA -0.231 4.109 4.340 0.000 0.000 0.305 47 R C -0.394 175.855 176.300 -0.084 0.000 1.184 47 R CA 0.924 57.012 56.100 -0.020 0.000 0.823 47 R CB -1.715 28.583 30.300 -0.004 0.000 1.285 47 R HN 0.470 nan 8.270 nan 0.000 0.499 48 A N 0.422 123.192 122.820 -0.083 0.000 2.292 48 A HA 0.605 4.925 4.320 0.000 0.000 0.319 48 A C 0.084 177.525 177.584 -0.238 0.000 1.206 48 A CA -0.425 51.440 52.037 -0.287 0.000 0.835 48 A CB 1.278 20.053 19.000 -0.374 0.000 1.164 48 A HN 0.038 nan 8.150 nan 0.000 0.505 49 V N 4.358 124.063 119.914 -0.349 0.000 2.357 49 V HA 0.270 4.390 4.120 0.000 0.000 0.284 49 V C -0.449 175.662 176.094 0.027 0.000 1.018 49 V CA -0.333 61.877 62.300 -0.150 0.000 0.841 49 V CB 0.946 32.660 31.823 -0.182 0.000 0.991 49 V HN 0.760 nan 8.190 nan 0.000 0.437 50 I N 6.333 126.972 120.570 0.115 0.000 2.472 50 I HA 0.524 4.694 4.170 0.000 0.000 0.290 50 I C -0.160 176.177 176.117 0.367 0.000 1.016 50 I CA 0.120 61.527 61.300 0.178 0.000 1.348 50 I CB 0.841 38.897 38.000 0.093 0.000 1.417 50 I HN 0.645 nan 8.210 nan 0.000 0.521 51 F N 3.373 123.416 119.950 0.155 0.000 2.626 51 F HA 0.800 5.327 4.527 0.000 0.000 0.311 51 F C -1.354 174.505 175.800 0.097 0.000 1.088 51 F CA -0.858 57.258 58.000 0.194 0.000 0.949 51 F CB 1.818 41.032 39.000 0.357 0.000 1.322 51 F HN 0.338 nan 8.300 nan 0.000 0.461 52 D N 1.096 121.465 120.400 -0.052 0.000 2.661 52 D HA 0.600 5.240 4.640 0.000 0.000 0.228 52 D C -1.567 174.594 176.300 -0.231 0.000 1.210 52 D CA -0.246 53.557 54.000 -0.328 0.000 0.826 52 D CB 2.822 43.449 40.800 -0.288 0.000 1.542 52 D HN 0.810 nan 8.370 nan 0.000 0.447 53 V N -0.341 119.303 119.914 -0.450 0.000 2.914 53 V HA 0.785 4.905 4.120 0.000 0.000 0.314 53 V C -1.445 174.215 176.094 -0.723 0.000 1.084 53 V CA -0.647 61.400 62.300 -0.422 0.000 0.963 53 V CB 1.642 33.282 31.823 -0.305 0.000 1.025 53 V HN 0.463 nan 8.190 nan 0.000 0.432 54 Y N 0.976 121.046 120.300 -0.383 0.000 2.373 54 Y HA 0.698 5.248 4.550 0.000 0.000 0.336 54 Y C -0.847 174.876 175.900 -0.295 0.000 0.979 54 Y CA -0.791 57.203 58.100 -0.176 0.000 1.080 54 Y CB 1.787 40.249 38.460 0.004 0.000 1.190 54 Y HN 0.768 nan 8.280 nan 0.000 0.446 55 W N 2.053 123.490 121.300 0.230 0.000 2.551 55 W HA 0.394 5.054 4.660 0.000 0.000 0.330 55 W C -0.498 176.024 176.519 0.006 0.000 1.063 55 W CA -0.575 56.867 57.345 0.162 0.000 1.222 55 W CB 1.275 30.892 29.460 0.261 0.000 1.349 55 W HN 0.397 nan 8.180 nan 0.000 0.536 56 D N 2.335 122.873 120.400 0.229 0.000 2.313 56 D HA 0.225 4.865 4.640 0.000 0.000 0.239 56 D C -0.622 175.572 176.300 -0.177 0.000 1.142 56 D CA -0.414 53.600 54.000 0.023 0.000 0.847 56 D CB 0.970 41.801 40.800 0.051 0.000 1.082 56 D HN 0.201 nan 8.370 nan 0.000 0.480 57 V N 2.410 122.051 119.914 -0.455 0.000 2.455 57 V HA 0.848 4.968 4.120 0.000 0.000 0.273 57 V C 0.639 176.391 176.094 -0.569 0.000 1.045 57 V CA -0.390 61.373 62.300 -0.896 0.000 0.976 57 V CB 0.751 31.951 31.823 -1.038 0.000 0.993 57 V HN 0.498 nan 8.190 nan 0.000 0.475 58 G N 3.826 112.383 108.800 -0.404 0.000 2.511 58 G HA2 0.737 4.697 3.960 0.000 0.000 0.318 58 G HA3 0.737 4.697 3.960 0.000 0.000 0.318 58 G C -1.199 173.727 174.900 0.043 0.000 1.210 58 G CA -0.887 44.096 45.100 -0.196 0.000 0.969 58 G HN 0.671 nan 8.290 nan 0.000 0.484 67 K N 1.350 121.742 120.400 -0.014 0.000 2.360 67 K HA -0.020 4.300 4.320 0.000 0.000 0.201 67 K C 2.158 178.793 176.600 0.057 0.000 1.046 67 K CA 1.476 57.775 56.287 0.020 0.000 0.945 67 K CB -0.029 32.475 32.500 0.008 0.000 0.750 67 K HN 0.767 nan 8.250 nan 0.000 0.464 68 T N -3.012 111.520 114.554 -0.036 0.000 3.086 68 T HA 0.019 4.369 4.350 0.000 0.000 0.250 68 T C 1.566 176.255 174.700 -0.020 0.000 1.074 68 T CA 0.410 62.434 62.100 -0.126 0.000 0.988 68 T CB 0.053 68.649 68.868 -0.453 0.000 0.988 68 T HN 0.103 nan 8.240 nan 0.000 0.530 69 S N 0.931 116.638 115.700 0.012 0.000 2.515 69 S HA 0.157 4.627 4.470 0.000 0.000 0.231 69 S C 2.170 176.812 174.600 0.070 0.000 0.987 69 S CA 0.459 58.659 58.200 -0.000 0.000 0.936 69 S CB -0.886 62.302 63.200 -0.020 0.000 0.766 69 S HN 0.561 nan 8.310 nan 0.000 0.528 70 G N 0.015 108.918 108.800 0.172 0.000 2.598 70 G HA2 0.059 4.019 3.960 0.000 0.000 0.215 70 G HA3 0.059 4.019 3.960 0.000 0.000 0.215 70 G C -0.057 174.973 174.900 0.217 0.000 1.131 70 G CA -0.417 44.794 45.100 0.186 0.000 0.785 70 G HN 0.493 nan 8.290 nan 0.000 0.539 71 W N 0.915 122.193 121.300 -0.037 0.000 2.238 71 W HA 0.634 5.295 4.660 0.000 0.000 0.321 71 W C 0.199 176.827 176.519 0.182 0.000 1.293 71 W CA -0.600 56.751 57.345 0.010 0.000 1.204 71 W CB 0.909 30.219 29.460 -0.249 0.000 1.167 71 W HN -0.208 nan 8.180 nan 0.000 0.553 72 S N 2.658 118.685 115.700 0.545 0.000 2.538 72 S HA 0.376 4.846 4.470 0.000 0.000 0.288 72 S C -1.167 173.844 174.600 0.684 0.000 1.108 72 S CA -0.837 57.721 58.200 0.598 0.000 0.971 72 S CB 1.265 64.635 63.200 0.284 0.000 1.041 72 S HN 0.321 nan 8.310 nan 0.000 0.483 73 L N 3.660 125.216 121.223 0.556 0.000 2.530 73 L HA 0.262 4.602 4.340 0.000 0.000 0.273 73 L C 1.220 178.104 176.870 0.022 0.000 1.141 73 L CA 0.746 55.490 54.840 -0.159 0.000 0.905 73 L CB 0.540 42.393 42.059 -0.344 0.000 1.202 73 L HN 0.747 nan 8.230 nan 0.000 0.473 74 S N 2.251 117.943 115.700 -0.013 0.000 2.441 74 S HA 0.197 4.667 4.470 0.000 0.000 0.224 74 S C 0.560 175.169 174.600 0.016 0.000 1.043 74 S CA 0.489 58.724 58.200 0.060 0.000 0.948 74 S CB 0.087 63.343 63.200 0.094 0.000 0.810 74 S HN 0.869 nan 8.310 nan 0.000 0.504 75 S N -0.530 115.155 115.700 -0.025 0.000 2.588 75 S HA 0.727 5.197 4.470 0.000 0.000 0.269 75 S C -1.449 173.091 174.600 -0.101 0.000 1.157 75 S CA -0.742 57.393 58.200 -0.109 0.000 0.824 75 S CB 1.761 64.868 63.200 -0.155 0.000 1.126 75 S HN 0.098 nan 8.310 nan 0.000 0.464 76 V N 1.477 121.239 119.914 -0.253 0.000 2.638 76 V HA 0.610 4.730 4.120 0.000 0.000 0.306 76 V C -0.432 175.469 176.094 -0.321 0.000 1.052 76 V CA -0.688 61.540 62.300 -0.120 0.000 0.885 76 V CB 1.839 33.661 31.823 -0.001 0.000 0.999 76 V HN 1.012 nan 8.190 nan 0.000 0.424 77 K N 4.943 125.294 120.400 -0.082 0.000 2.185 77 K HA 0.745 5.065 4.320 0.000 0.000 0.269 77 K C -1.564 175.156 176.600 0.200 0.000 0.987 77 K CA -0.581 55.698 56.287 -0.013 0.000 0.865 77 K CB 1.174 33.811 32.500 0.229 0.000 1.090 77 K HN 0.645 nan 8.250 nan 0.000 0.450 78 L N 2.995 124.332 121.223 0.190 0.000 2.372 78 L HA 0.366 4.706 4.340 0.000 0.000 0.274 78 L C -0.790 176.232 176.870 0.254 0.000 0.988 78 L CA -0.700 54.289 54.840 0.248 0.000 0.833 78 L CB 2.091 44.244 42.059 0.157 0.000 1.236 78 L HN 0.600 nan 8.230 nan 0.000 0.410 79 S N 1.014 116.864 115.700 0.249 0.000 2.500 79 S HA 0.781 5.251 4.470 0.000 0.000 0.301 79 S C -0.119 174.580 174.600 0.166 0.000 1.092 79 S CA -0.622 57.711 58.200 0.222 0.000 1.030 79 S CB 2.148 65.483 63.200 0.226 0.000 1.031 79 S HN 0.715 nan 8.310 nan 0.000 0.483 80 T N -0.380 114.258 114.554 0.139 0.000 2.888 80 T HA 0.553 4.903 4.350 0.000 0.000 0.288 80 T C 1.012 175.785 174.700 0.123 0.000 1.063 80 T CA -0.926 61.232 62.100 0.096 0.000 1.010 80 T CB 1.087 69.987 68.868 0.053 0.000 1.214 80 T HN 0.364 nan 8.240 nan 0.000 0.533 81 R N 1.204 121.769 120.500 0.109 0.000 2.261 81 R HA -0.256 4.084 4.340 0.000 0.000 0.252 81 R C 1.377 177.784 176.300 0.179 0.000 1.116 81 R CA 2.851 59.035 56.100 0.139 0.000 0.942 81 R CB -1.044 29.313 30.300 0.095 0.000 0.932 81 R HN 0.732 nan 8.270 nan 0.000 0.441 82 N N -1.258 117.506 118.700 0.106 0.000 2.227 82 N HA 0.188 4.928 4.740 0.000 0.000 0.196 82 N C -0.500 175.047 175.510 0.062 0.000 1.142 82 N CA 0.262 53.366 53.050 0.091 0.000 0.887 82 N CB 0.833 39.337 38.487 0.027 0.000 1.022 82 N HN 0.181 nan 8.380 nan 0.000 0.500 83 L N 0.089 121.332 121.223 0.033 0.000 2.370 83 L HA 0.526 4.866 4.340 0.000 0.000 0.266 83 L C -0.795 176.202 176.870 0.211 0.000 1.002 83 L CA -0.853 53.979 54.840 -0.014 0.000 0.818 83 L CB 2.929 44.711 42.059 -0.462 0.000 1.325 83 L HN -0.125 nan 8.230 nan 0.000 0.418 84 C N 3.879 123.420 119.300 0.403 0.000 2.432 84 C HA 0.674 5.134 4.460 0.000 0.000 0.334 84 C C -0.826 174.482 174.990 0.529 0.000 1.155 84 C CA -0.539 58.732 59.018 0.422 0.000 1.335 84 C CB 0.756 28.714 27.740 0.363 0.000 1.964 84 C HN 0.684 nan 8.230 nan 0.000 0.444 85 L N 6.097 127.596 121.223 0.460 0.000 2.307 85 L HA 0.754 5.094 4.340 0.000 0.000 0.284 85 L C -1.246 175.741 176.870 0.196 0.000 1.023 85 L CA -0.114 54.899 54.840 0.288 0.000 0.810 85 L CB 1.177 43.402 42.059 0.276 0.000 1.231 85 L HN 0.679 nan 8.230 nan 0.000 0.423 86 F N 5.796 125.729 119.950 -0.027 0.000 2.460 86 F HA 0.577 5.104 4.527 0.000 0.000 0.341 86 F C -1.103 174.638 175.800 -0.099 0.000 1.130 86 F CA -0.551 57.429 58.000 -0.033 0.000 0.962 86 F CB 1.212 40.187 39.000 -0.042 0.000 1.171 86 F HN 0.325 nan 8.300 nan 0.000 0.436 87 L N 6.744 127.837 121.223 -0.216 0.000 2.272 87 L HA 0.553 4.893 4.340 0.000 0.000 0.289 87 L C -0.266 176.526 176.870 -0.129 0.000 1.032 87 L CA -0.698 54.049 54.840 -0.156 0.000 0.810 87 L CB 1.281 43.225 42.059 -0.191 0.000 1.205 87 L HN 0.488 nan 8.230 nan 0.000 0.422 88 R N 4.772 125.251 120.500 -0.034 0.000 2.255 88 R HA 0.612 4.952 4.340 0.000 0.000 0.326 88 R C -0.936 175.349 176.300 -0.026 0.000 0.986 88 R CA -0.633 55.468 56.100 0.002 0.000 0.847 88 R CB 1.440 31.772 30.300 0.054 0.000 1.111 88 R HN 0.524 nan 8.270 nan 0.000 0.452 89 L N 4.535 125.751 121.223 -0.012 0.000 2.344 89 L HA 0.567 4.907 4.340 0.000 0.000 0.272 89 L C -1.790 175.142 176.870 0.103 0.000 1.035 89 L CA -2.159 52.682 54.840 0.002 0.000 0.807 89 L CB 1.388 43.442 42.059 -0.009 0.000 1.237 89 L HN 0.372 nan 8.230 nan 0.000 0.442 90 P HA 0.278 nan 4.420 nan 0.000 0.284 90 P C -1.550 175.902 177.300 0.253 0.000 1.292 90 P CA -0.720 62.491 63.100 0.185 0.000 0.800 90 P CB 1.249 33.074 31.700 0.208 0.000 1.188 91 K N 0.890 121.394 120.400 0.173 0.000 2.613 91 K HA 0.429 4.749 4.320 0.000 0.000 0.248 91 K C -2.243 174.401 176.600 0.074 0.000 0.959 91 K CA -1.388 54.972 56.287 0.121 0.000 0.855 91 K CB 0.868 33.423 32.500 0.092 0.000 1.143 91 K HN 0.358 nan 8.250 nan 0.000 0.437 92 P HA 0.360 nan 4.420 nan 0.000 0.284 92 P C -0.610 176.728 177.300 0.063 0.000 1.292 92 P CA -0.610 62.478 63.100 -0.019 0.000 0.800 92 P CB 0.418 32.068 31.700 -0.084 0.000 1.188 93 F N -0.090 119.816 119.950 -0.073 0.000 2.496 93 F HA 0.161 4.688 4.527 0.000 0.000 0.344 93 F C 1.611 177.255 175.800 -0.259 0.000 1.155 93 F CA -0.033 57.925 58.000 -0.069 0.000 1.302 93 F CB -0.295 38.740 39.000 0.059 0.000 1.159 93 F HN 0.208 nan 8.300 nan 0.000 0.595 94 H N 0.684 119.886 119.070 0.220 0.000 2.713 94 H HA 0.132 4.688 4.556 0.000 0.000 0.340 94 H C 0.393 175.767 175.328 0.077 0.000 1.271 94 H CA -0.555 55.565 56.048 0.120 0.000 1.306 94 H CB 0.849 30.653 29.762 0.070 0.000 1.839 94 H HN 0.423 nan 8.280 nan 0.000 0.627 95 D N 0.264 120.775 120.400 0.185 0.000 2.190 95 D HA -0.176 4.464 4.640 0.000 0.000 0.200 95 D C 1.673 178.008 176.300 0.058 0.000 0.992 95 D CA 1.139 55.190 54.000 0.086 0.000 0.854 95 D CB -0.021 40.820 40.800 0.069 0.000 0.936 95 D HN 0.518 nan 8.370 nan 0.000 0.462 96 N N 0.368 119.110 118.700 0.070 0.000 2.512 96 N HA -0.131 4.609 4.740 0.000 0.000 0.183 96 N C 1.527 177.044 175.510 0.013 0.000 1.073 96 N CA 0.365 53.434 53.050 0.033 0.000 0.911 96 N CB -0.480 38.020 38.487 0.022 0.000 0.964 96 N HN 0.298 nan 8.380 nan 0.000 0.447 97 L N 0.026 121.256 121.223 0.012 0.000 2.554 97 L HA 0.124 4.464 4.340 0.000 0.000 0.226 97 L C 2.078 179.013 176.870 0.108 0.000 1.137 97 L CA 0.212 55.036 54.840 -0.027 0.000 0.863 97 L CB -0.108 41.820 42.059 -0.218 0.000 0.985 97 L HN 0.059 nan 8.230 nan 0.000 0.451 98 K N 0.092 120.529 120.400 0.063 0.000 2.127 98 K HA -0.223 4.097 4.320 0.000 0.000 0.208 98 K C 1.434 178.110 176.600 0.126 0.000 1.047 98 K CA 1.545 57.865 56.287 0.056 0.000 0.927 98 K CB -0.081 32.409 32.500 -0.017 0.000 0.716 98 K HN 0.311 nan 8.250 nan 0.000 0.450 99 D N 0.729 121.177 120.400 0.081 0.000 2.178 99 D HA -0.147 4.493 4.640 0.000 0.000 0.201 99 D C 1.812 178.171 176.300 0.097 0.000 0.980 99 D CA 0.770 54.815 54.000 0.075 0.000 0.842 99 D CB -0.044 40.775 40.800 0.031 0.000 0.948 99 D HN 0.064 nan 8.370 nan 0.000 0.472 100 L N -0.058 121.208 121.223 0.073 0.000 2.093 100 L HA -0.159 4.181 4.340 0.000 0.000 0.208 100 L C 1.977 178.937 176.870 0.149 0.000 1.085 100 L CA 1.430 56.286 54.840 0.027 0.000 0.755 100 L CB -0.618 41.394 42.059 -0.078 0.000 0.904 100 L HN -0.035 nan 8.230 nan 0.000 0.435 101 Y N -0.041 120.301 120.300 0.070 0.000 2.181 101 Y HA -0.184 4.366 4.550 0.000 0.000 0.288 101 Y C 2.705 178.649 175.900 0.073 0.000 1.146 101 Y CA 1.681 59.838 58.100 0.094 0.000 1.164 101 Y CB -0.350 38.153 38.460 0.072 0.000 0.982 101 Y HN 0.142 nan 8.280 nan 0.000 0.515 102 R N -1.325 119.305 120.500 0.217 0.000 2.075 102 R HA -0.169 4.171 4.340 0.000 0.000 0.232 102 R C 2.155 178.498 176.300 0.071 0.000 1.126 102 R CA 1.626 57.791 56.100 0.109 0.000 0.963 102 R CB -0.838 29.506 30.300 0.074 0.000 0.858 102 R HN 0.285 nan 8.270 nan 0.000 0.435 103 F N 0.789 120.716 119.950 -0.039 0.000 2.095 103 F HA -0.203 4.324 4.527 0.000 0.000 0.298 103 F C 1.839 177.603 175.800 -0.059 0.000 1.104 103 F CA 1.551 59.507 58.000 -0.074 0.000 1.232 103 F CB -0.333 38.573 39.000 -0.156 0.000 0.987 103 F HN -0.111 nan 8.300 nan 0.000 0.475 104 F N -0.305 119.561 119.950 -0.140 0.000 2.365 104 F HA -0.067 4.460 4.527 0.000 0.000 0.300 104 F C 2.322 177.842 175.800 -0.466 0.000 1.090 104 F CA 0.556 58.175 58.000 -0.636 0.000 1.408 104 F CB -0.363 38.257 39.000 -0.633 0.000 1.060 104 F HN 0.048 nan 8.300 nan 0.000 0.534 105 A N -1.032 121.768 122.820 -0.034 0.000 2.238 105 A HA 0.000 4.320 4.320 0.000 0.000 0.208 105 A C 1.278 178.842 177.584 -0.032 0.000 1.177 105 A CA 0.318 52.340 52.037 -0.025 0.000 0.804 105 A CB -0.537 18.465 19.000 0.005 0.000 0.823 105 A HN 0.166 nan 8.150 nan 0.000 0.482 106 S N -0.267 115.395 115.700 -0.064 0.000 2.562 106 S HA 0.186 4.656 4.470 0.000 0.000 0.281 106 S C 0.775 175.334 174.600 -0.069 0.000 1.333 106 S CA -0.173 57.907 58.200 -0.199 0.000 1.052 106 S CB 0.499 63.452 63.200 -0.412 0.000 0.884 106 S HN 0.449 nan 8.310 nan 0.000 0.506 107 K N 3.457 123.815 120.400 -0.071 0.000 2.387 107 K HA 0.145 4.465 4.320 0.000 0.000 0.198 107 K C 0.584 177.303 176.600 0.199 0.000 1.022 107 K CA 0.037 56.361 56.287 0.061 0.000 1.128 107 K CB 0.044 32.594 32.500 0.082 0.000 0.853 107 K HN 0.546 nan 8.250 nan 0.000 0.523 108 F N 1.096 120.993 119.950 -0.087 0.000 2.216 108 F HA -0.095 4.432 4.527 0.000 0.000 0.300 108 F C 1.380 177.091 175.800 -0.149 0.000 1.085 108 F CA 0.281 58.220 58.000 -0.101 0.000 1.326 108 F CB -0.473 38.463 39.000 -0.107 0.000 1.027 108 F HN -0.189 nan 8.300 nan 0.000 0.497 109 V N -3.867 116.017 119.914 -0.050 0.000 3.130 109 V HA 0.635 4.755 4.120 0.000 0.000 0.310 109 V C -0.273 175.602 176.094 -0.365 0.000 1.158 109 V CA -0.804 61.346 62.300 -0.251 0.000 1.029 109 V CB 1.590 33.137 31.823 -0.460 0.000 1.057 109 V HN -0.151 nan 8.190 nan 0.000 0.436 110 T N 2.936 117.257 114.554 -0.388 0.000 2.767 110 T HA 0.619 4.969 4.350 0.000 0.000 0.284 110 T C -0.718 173.632 174.700 -0.584 0.000 0.973 110 T CA 0.236 62.109 62.100 -0.377 0.000 0.996 110 T CB 0.411 69.086 68.868 -0.322 0.000 0.927 110 T HN 0.476 nan 8.240 nan 0.000 0.456 111 F N 2.977 122.832 119.950 -0.158 0.000 2.413 111 F HA 0.350 4.877 4.527 0.000 0.000 0.359 111 F C 0.342 176.197 175.800 0.093 0.000 1.122 111 F CA -0.708 57.261 58.000 -0.051 0.000 1.160 111 F CB 0.429 39.310 39.000 -0.199 0.000 1.146 111 F HN 0.168 nan 8.300 nan 0.000 0.514 112 V N 3.662 123.690 119.914 0.190 0.000 2.370 112 V HA 0.777 4.897 4.120 0.000 0.000 0.279 112 V C 0.427 176.583 176.094 0.103 0.000 1.029 112 V CA -0.529 61.769 62.300 -0.002 0.000 0.870 112 V CB 0.970 32.573 31.823 -0.368 0.000 0.984 112 V HN 0.866 nan 8.190 nan 0.000 0.451 113 G N 3.099 111.889 108.800 -0.016 0.000 2.730 113 G HA2 0.705 4.665 3.960 0.000 0.000 0.289 113 G HA3 0.705 4.665 3.960 0.000 0.000 0.289 113 G C -1.536 173.250 174.900 -0.190 0.000 1.341 113 G CA -0.659 44.231 45.100 -0.349 0.000 0.932 113 G HN 0.492 nan 8.290 nan 0.000 0.481 114 V N 1.269 121.047 119.914 -0.227 0.000 2.448 114 V HA 0.377 4.497 4.120 0.000 0.000 0.295 114 V C -0.422 175.591 176.094 -0.134 0.000 1.025 114 V CA -0.601 61.618 62.300 -0.135 0.000 0.859 114 V CB 1.408 33.166 31.823 -0.107 0.000 0.988 114 V HN 0.801 nan 8.190 nan 0.000 0.431 115 Q N 3.211 122.958 119.800 -0.089 0.000 2.443 115 Q HA -0.215 4.125 4.340 0.000 0.000 0.337 115 Q C 0.477 176.437 176.000 -0.066 0.000 1.401 115 Q CA 1.157 56.923 55.803 -0.063 0.000 0.943 115 Q CB -1.177 27.535 28.738 -0.043 0.000 1.177 115 Q HN 1.013 nan 8.270 nan 0.000 0.394 116 I N -4.065 116.468 120.570 -0.061 0.000 4.018 116 I HA 0.139 4.309 4.170 0.000 0.000 0.337 116 I C 1.696 177.819 176.117 0.010 0.000 1.327 116 I CA 0.023 61.304 61.300 -0.032 0.000 1.100 116 I CB 0.158 38.138 38.000 -0.033 0.000 1.025 116 I HN 0.152 nan 8.210 nan 0.000 0.396 117 E N 2.115 122.310 120.200 -0.009 0.000 2.038 117 E HA -0.240 4.110 4.350 0.000 0.000 0.195 117 E C 1.790 178.368 176.600 -0.036 0.000 1.000 117 E CA 1.867 58.258 56.400 -0.014 0.000 0.803 117 E CB 0.154 29.843 29.700 -0.018 0.000 0.750 117 E HN 0.514 nan 8.360 nan 0.000 0.448 118 E N 0.624 120.786 120.200 -0.063 0.000 2.107 118 E HA -0.152 4.198 4.350 0.000 0.000 0.191 118 E C 1.842 178.366 176.600 -0.125 0.000 0.982 118 E CA 0.722 57.041 56.400 -0.135 0.000 0.809 118 E CB -0.234 29.353 29.700 -0.188 0.000 0.756 118 E HN 0.364 nan 8.360 nan 0.000 0.459 119 D N 1.057 121.452 120.400 -0.008 0.000 2.116 119 D HA -0.157 4.483 4.640 0.000 0.000 0.193 119 D C 2.187 178.580 176.300 0.156 0.000 0.998 119 D CA 0.859 54.960 54.000 0.169 0.000 0.836 119 D CB -0.185 40.752 40.800 0.229 0.000 0.951 119 D HN 0.177 nan 8.370 nan 0.000 0.449 120 L N 0.709 121.974 121.223 0.071 0.000 2.093 120 L HA -0.151 4.189 4.340 0.000 0.000 0.208 120 L C 2.038 178.906 176.870 -0.003 0.000 1.085 120 L CA 0.829 55.690 54.840 0.034 0.000 0.755 120 L CB -0.218 41.849 42.059 0.015 0.000 0.904 120 L HN -0.109 nan 8.230 nan 0.000 0.435 121 D N 0.186 120.559 120.400 -0.045 0.000 2.117 121 D HA -0.129 4.511 4.640 0.000 0.000 0.198 121 D C 2.397 178.632 176.300 -0.110 0.000 0.982 121 D CA 1.172 55.122 54.000 -0.084 0.000 0.828 121 D CB -0.123 40.602 40.800 -0.125 0.000 0.967 121 D HN 0.236 nan 8.370 nan 0.000 0.464 122 L N 0.249 121.365 121.223 -0.179 0.000 2.056 122 L HA -0.126 4.214 4.340 0.000 0.000 0.207 122 L C 2.571 179.470 176.870 0.048 0.000 1.078 122 L CA 0.562 55.237 54.840 -0.275 0.000 0.749 122 L CB -0.394 41.197 42.059 -0.779 0.000 0.901 122 L HN 0.026 nan 8.230 nan 0.000 0.433 123 L N -0.479 120.909 121.223 0.275 0.000 1.990 123 L HA -0.287 4.053 4.340 0.000 0.000 0.213 123 L C 2.892 179.856 176.870 0.158 0.000 1.072 123 L CA 1.573 56.604 54.840 0.319 0.000 0.755 123 L CB -0.549 41.577 42.059 0.113 0.000 0.889 123 L HN 0.249 nan 8.230 nan 0.000 0.432 124 R N 0.201 120.736 120.500 0.059 0.000 2.070 124 R HA -0.180 4.160 4.340 0.000 0.000 0.233 124 R C 2.204 178.523 176.300 0.032 0.000 1.137 124 R CA 1.817 57.940 56.100 0.038 0.000 0.945 124 R CB -0.099 30.202 30.300 0.002 0.000 0.845 124 R HN 0.414 nan 8.270 nan 0.000 0.430 125 E N -0.388 119.804 120.200 -0.013 0.000 2.106 125 E HA -0.129 4.221 4.350 0.000 0.000 0.192 125 E C 1.591 178.155 176.600 -0.061 0.000 0.984 125 E CA 1.348 57.721 56.400 -0.045 0.000 0.806 125 E CB -0.025 29.621 29.700 -0.090 0.000 0.750 125 E HN 0.523 nan 8.360 nan 0.000 0.458 126 N N -0.943 117.707 118.700 -0.084 0.000 2.415 126 N HA 0.004 4.744 4.740 0.000 0.000 0.174 126 N C 1.009 176.302 175.510 -0.362 0.000 1.048 126 N CA 0.360 53.274 53.050 -0.227 0.000 0.895 126 N CB 0.445 38.775 38.487 -0.262 0.000 1.036 126 N HN 0.129 nan 8.380 nan 0.000 0.449 127 H N -0.991 118.143 119.070 0.108 0.000 3.233 127 H HA 0.190 4.746 4.556 0.000 0.000 0.263 127 H C 0.892 176.392 175.328 0.286 0.000 1.168 127 H CA 0.541 56.684 56.048 0.159 0.000 1.159 127 H CB 1.086 30.954 29.762 0.177 0.000 1.593 127 H HN 0.187 nan 8.280 nan 0.000 0.580 128 G N 1.968 110.928 108.800 0.267 0.000 2.258 128 G HA2 -0.296 3.665 3.960 0.000 0.000 0.274 128 G HA3 -0.296 3.665 3.960 0.000 0.000 0.274 128 G C 0.154 175.275 174.900 0.368 0.000 1.021 128 G CA 0.567 45.820 45.100 0.255 0.000 0.798 128 G HN 0.378 nan 8.290 nan 0.000 0.507 129 L N 0.563 121.922 121.223 0.226 0.000 2.264 129 L HA 0.669 5.009 4.340 0.000 0.000 0.289 129 L C -0.066 176.756 176.870 -0.080 0.000 1.044 129 L CA -0.908 53.899 54.840 -0.054 0.000 0.807 129 L CB 1.353 43.179 42.059 -0.388 0.000 1.192 129 L HN -0.039 nan 8.230 nan 0.000 0.425 130 V N 6.582 126.456 119.914 -0.066 0.000 2.448 130 V HA 0.394 4.514 4.120 0.000 0.000 0.295 130 V C 0.058 176.054 176.094 -0.164 0.000 1.025 130 V CA -0.445 61.806 62.300 -0.081 0.000 0.859 130 V CB 1.811 33.632 31.823 -0.003 0.000 0.988 130 V HN 0.558 nan 8.190 nan 0.000 0.431 131 I N 5.229 125.662 120.570 -0.228 0.000 2.337 131 I HA 0.404 4.574 4.170 0.000 0.000 0.285 131 I C 1.399 177.452 176.117 -0.105 0.000 1.041 131 I CA -0.392 60.742 61.300 -0.277 0.000 1.199 131 I CB 0.944 38.653 38.000 -0.485 0.000 1.370 131 I HN 0.621 nan 8.210 nan 0.000 0.470 132 R N 2.571 123.046 120.500 -0.042 0.000 2.120 132 R HA -0.102 4.238 4.340 0.000 0.000 0.234 132 R C 0.562 176.883 176.300 0.036 0.000 1.123 132 R CA 1.008 57.110 56.100 0.004 0.000 0.975 132 R CB -0.116 30.191 30.300 0.012 0.000 0.866 132 R HN 0.462 nan 8.270 nan 0.000 0.446 133 N N 0.306 119.057 118.700 0.085 0.000 2.841 133 N HA 0.238 4.978 4.740 0.000 0.000 0.257 133 N C -1.816 173.785 175.510 0.151 0.000 1.396 133 N CA -0.197 52.916 53.050 0.105 0.000 0.823 133 N CB 1.206 39.747 38.487 0.089 0.000 1.162 133 N HN 0.121 nan 8.380 nan 0.000 0.503 134 A N 2.186 125.071 122.820 0.108 0.000 2.355 134 A HA 0.777 5.098 4.320 0.000 0.000 0.324 134 A C -0.876 176.774 177.584 0.111 0.000 1.117 134 A CA -0.746 51.376 52.037 0.142 0.000 0.785 134 A CB 0.910 19.974 19.000 0.107 0.000 1.254 134 A HN 0.569 nan 8.150 nan 0.000 0.453 135 I N 1.372 122.013 120.570 0.119 0.000 2.533 135 I HA 0.342 4.512 4.170 0.000 0.000 0.290 135 I C -1.083 175.091 176.117 0.094 0.000 1.056 135 I CA -0.752 60.605 61.300 0.095 0.000 1.057 135 I CB 1.933 39.993 38.000 0.101 0.000 1.240 135 I HN 0.667 nan 8.210 nan 0.000 0.423 136 N N 6.162 124.901 118.700 0.066 0.000 2.555 136 N HA 0.097 4.837 4.740 0.000 0.000 0.244 136 N C 0.494 176.014 175.510 0.018 0.000 1.114 136 N CA 0.095 53.159 53.050 0.023 0.000 0.963 136 N CB 1.219 39.708 38.487 0.003 0.000 1.276 136 N HN 0.556 nan 8.380 nan 0.000 0.510 137 V N 3.469 123.400 119.914 0.027 0.000 2.970 137 V HA -0.010 4.110 4.120 0.000 0.000 0.260 137 V C 1.853 177.956 176.094 0.015 0.000 1.100 137 V CA 1.983 64.327 62.300 0.072 0.000 1.122 137 V CB -0.678 31.219 31.823 0.125 0.000 0.721 137 V HN 0.756 nan 8.190 nan 0.000 0.483 138 G N -0.691 108.080 108.800 -0.047 0.000 2.422 138 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 138 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 138 G C 1.609 176.432 174.900 -0.128 0.000 1.146 138 G CA 0.993 46.034 45.100 -0.099 0.000 0.769 138 G HN 0.508 nan 8.290 nan 0.000 0.547 139 K N -0.356 119.969 120.400 -0.125 0.000 2.001 139 K HA -0.021 4.299 4.320 0.000 0.000 0.208 139 K C 2.431 178.993 176.600 -0.063 0.000 1.048 139 K CA 1.105 57.317 56.287 -0.126 0.000 0.932 139 K CB -0.294 32.149 32.500 -0.095 0.000 0.715 139 K HN 0.223 nan 8.250 nan 0.000 0.437 140 L N 1.262 122.475 121.223 -0.016 0.000 2.013 140 L HA -0.197 4.143 4.340 0.000 0.000 0.212 140 L C 2.198 179.054 176.870 -0.023 0.000 1.073 140 L CA 2.282 57.123 54.840 0.003 0.000 0.753 140 L CB -0.849 41.247 42.059 0.061 0.000 0.890 140 L HN 0.255 nan 8.230 nan 0.000 0.432 141 A N -0.461 122.343 122.820 -0.027 0.000 1.883 141 A HA -0.178 4.142 4.320 0.000 0.000 0.217 141 A C 2.484 180.040 177.584 -0.046 0.000 1.186 141 A CA 2.362 54.374 52.037 -0.042 0.000 0.624 141 A CB -1.380 17.592 19.000 -0.048 0.000 0.822 141 A HN 0.641 nan 8.150 nan 0.000 0.444 142 A N -0.507 122.276 122.820 -0.063 0.000 1.865 142 A HA -0.225 4.095 4.320 0.000 0.000 0.217 142 A C 1.960 179.526 177.584 -0.031 0.000 1.191 142 A CA 1.990 53.995 52.037 -0.054 0.000 0.623 142 A CB -0.657 18.284 19.000 -0.097 0.000 0.826 142 A HN 0.637 nan 8.150 nan 0.000 0.444 143 E N -0.548 119.632 120.200 -0.034 0.000 2.017 143 E HA -0.095 4.256 4.350 0.000 0.000 0.193 143 E C 2.355 178.942 176.600 -0.021 0.000 0.997 143 E CA 1.145 57.533 56.400 -0.021 0.000 0.804 143 E CB -0.341 29.348 29.700 -0.020 0.000 0.757 143 E HN 0.584 nan 8.360 nan 0.000 0.448 144 A N 1.400 124.202 122.820 -0.030 0.000 1.986 144 A HA -0.236 4.084 4.320 0.000 0.000 0.220 144 A C 1.989 179.557 177.584 -0.026 0.000 1.171 144 A CA 2.025 54.041 52.037 -0.036 0.000 0.640 144 A CB -0.558 18.408 19.000 -0.056 0.000 0.811 144 A HN 0.300 nan 8.150 nan 0.000 0.451 145 R N -1.799 118.689 120.500 -0.019 0.000 2.577 145 R HA 0.396 4.736 4.340 0.000 0.000 0.344 145 R C 0.865 177.169 176.300 0.007 0.000 1.037 145 R CA 0.547 56.644 56.100 -0.006 0.000 1.102 145 R CB -0.708 29.591 30.300 -0.001 0.000 1.313 145 R HN 0.696 nan 8.270 nan 0.000 0.561 146 G N 1.110 109.912 108.800 0.004 0.000 2.321 146 G HA2 -0.271 3.689 3.960 0.000 0.000 0.287 146 G HA3 -0.271 3.689 3.960 0.000 0.000 0.287 146 G C -0.285 174.630 174.900 0.025 0.000 1.018 146 G CA 0.986 46.094 45.100 0.013 0.000 0.855 146 G HN 0.403 nan 8.290 nan 0.000 0.507 147 T N 0.621 115.190 114.554 0.025 0.000 2.912 147 T HA 0.455 4.805 4.350 0.000 0.000 0.326 147 T C 1.780 176.506 174.700 0.042 0.000 1.080 147 T CA -0.552 61.572 62.100 0.040 0.000 1.000 147 T CB 1.183 70.077 68.868 0.044 0.000 1.008 147 T HN 0.169 nan 8.240 nan 0.000 0.473 148 L N 2.395 123.658 121.223 0.067 0.000 2.042 148 L HA -0.090 4.250 4.340 0.000 0.000 0.210 148 L C 2.627 179.592 176.870 0.158 0.000 1.076 148 L CA 1.077 55.980 54.840 0.106 0.000 0.749 148 L CB -0.436 41.705 42.059 0.137 0.000 0.893 148 L HN 0.439 nan 8.230 nan 0.000 0.432 149 V N 0.443 120.455 119.914 0.163 0.000 2.913 149 V HA -0.191 3.929 4.120 0.000 0.000 0.260 149 V C 2.245 178.424 176.094 0.142 0.000 1.098 149 V CA 1.147 63.590 62.300 0.238 0.000 1.121 149 V CB -0.161 31.756 31.823 0.157 0.000 0.714 149 V HN 0.336 nan 8.190 nan 0.000 0.487 150 L N -0.119 121.115 121.223 0.019 0.000 2.191 150 L HA -0.194 4.146 4.340 0.000 0.000 0.212 150 L C 2.435 179.214 176.870 -0.151 0.000 1.103 150 L CA 2.064 56.873 54.840 -0.052 0.000 0.769 150 L CB -0.704 41.318 42.059 -0.062 0.000 0.908 150 L HN 0.460 nan 8.230 nan 0.000 0.438 151 E N 0.561 120.562 120.200 -0.332 0.000 2.265 151 E HA -0.184 4.166 4.350 0.000 0.000 0.196 151 E C 0.836 177.004 176.600 -0.720 0.000 0.996 151 E CA 0.977 56.993 56.400 -0.641 0.000 0.832 151 E CB 0.162 29.208 29.700 -1.090 0.000 0.756 151 E HN 0.480 nan 8.360 nan 0.000 0.491 152 F N 0.376 120.320 119.950 -0.010 0.000 2.791 152 F HA 0.338 4.865 4.527 0.000 0.000 0.308 152 F C -0.138 175.652 175.800 -0.017 0.000 1.138 152 F CA -0.313 57.679 58.000 -0.013 0.000 1.294 152 F CB 0.427 39.422 39.000 -0.008 0.000 0.975 152 F HN -0.143 nan 8.300 nan 0.000 0.512 153 L N -0.347 120.913 121.223 0.062 0.000 2.334 153 L HA 0.738 5.078 4.340 0.000 0.000 0.272 153 L C 0.976 177.845 176.870 -0.002 0.000 1.020 153 L CA -0.966 53.893 54.840 0.032 0.000 0.812 153 L CB 1.306 43.368 42.059 0.004 0.000 1.264 153 L HN 0.178 nan 8.230 nan 0.000 0.439 154 G N -0.066 108.729 108.800 -0.009 0.000 2.563 154 G HA2 0.288 4.248 3.960 0.000 0.000 0.283 154 G HA3 0.288 4.248 3.960 0.000 0.000 0.283 154 G C 0.760 175.635 174.900 -0.043 0.000 1.309 154 G CA -0.092 44.989 45.100 -0.031 0.000 1.022 154 G HN 0.671 nan 8.290 nan 0.000 0.501 155 T N 0.093 114.615 114.554 -0.053 0.000 2.607 155 T HA -0.196 4.154 4.350 0.000 0.000 0.267 155 T C 2.446 177.125 174.700 -0.036 0.000 1.049 155 T CA 1.365 63.436 62.100 -0.048 0.000 1.162 155 T CB -0.200 68.638 68.868 -0.049 0.000 0.863 155 T HN 0.419 nan 8.240 nan 0.000 0.424 156 R N 1.407 121.887 120.500 -0.033 0.000 2.070 156 R HA -0.096 4.245 4.340 0.000 0.000 0.233 156 R C 2.271 178.559 176.300 -0.020 0.000 1.137 156 R CA 2.029 58.116 56.100 -0.020 0.000 0.945 156 R CB -0.749 29.534 30.300 -0.029 0.000 0.845 156 R HN 0.363 nan 8.270 nan 0.000 0.430 157 E N 0.495 120.679 120.200 -0.027 0.000 2.150 157 E HA -0.111 4.239 4.350 0.000 0.000 0.193 157 E C 1.945 178.524 176.600 -0.034 0.000 0.985 157 E CA 0.731 57.124 56.400 -0.012 0.000 0.814 157 E CB -0.394 29.299 29.700 -0.010 0.000 0.752 157 E HN 0.263 nan 8.360 nan 0.000 0.466 158 L N 0.230 121.421 121.223 -0.053 0.000 2.017 158 L HA -0.035 4.305 4.340 0.000 0.000 0.208 158 L C 2.166 178.961 176.870 -0.126 0.000 1.073 158 L CA 2.274 57.063 54.840 -0.085 0.000 0.745 158 L CB -1.035 40.983 42.059 -0.067 0.000 0.894 158 L HN 0.143 nan 8.230 nan 0.000 0.432 159 A N -1.194 121.570 122.820 -0.092 0.000 1.940 159 A HA -0.340 3.980 4.320 0.000 0.000 0.219 159 A C 2.288 179.765 177.584 -0.178 0.000 1.176 159 A CA 1.973 53.944 52.037 -0.111 0.000 0.631 159 A CB -1.184 17.783 19.000 -0.054 0.000 0.814 159 A HN 0.789 nan 8.150 nan 0.000 0.446 160 H N -0.635 118.278 119.070 -0.261 0.000 2.353 160 H HA -0.022 4.534 4.556 0.000 0.000 0.300 160 H C 2.003 176.813 175.328 -0.862 0.000 1.090 160 H CA 1.907 57.714 56.048 -0.402 0.000 1.327 160 H CB 0.033 29.622 29.762 -0.288 0.000 1.383 160 H HN 0.251 nan 8.280 nan 0.000 0.508 161 R N -0.193 119.802 120.500 -0.842 0.000 2.246 161 R HA 0.082 4.422 4.340 0.000 0.000 0.199 161 R C 1.982 177.815 176.300 -0.779 0.000 0.984 161 R CA 0.724 56.196 56.100 -1.046 0.000 1.015 161 R CB 0.141 30.190 30.300 -0.418 0.000 0.930 161 R HN 0.325 nan 8.270 nan 0.000 0.475 162 V N 0.298 119.888 119.914 -0.541 0.000 2.672 162 V HA 0.004 4.124 4.120 0.000 0.000 0.242 162 V C 2.001 177.952 176.094 -0.240 0.000 1.059 162 V CA 1.047 63.178 62.300 -0.281 0.000 1.081 162 V CB -0.034 31.687 31.823 -0.170 0.000 0.752 162 V HN 0.097 nan 8.190 nan 0.000 0.472 163 L N -2.630 118.412 121.223 -0.302 0.000 2.515 163 L HA 0.212 4.552 4.340 0.000 0.000 0.223 163 L C 0.617 177.511 176.870 0.040 0.000 1.079 163 L CA 0.151 54.928 54.840 -0.104 0.000 0.857 163 L CB -0.097 41.896 42.059 -0.109 0.000 1.050 163 L HN 0.375 nan 8.230 nan 0.000 0.476 164 W N 1.217 122.461 121.300 -0.092 0.000 5.770 164 W HA -0.254 4.406 4.660 0.000 0.000 0.389 164 W C 1.044 177.584 176.519 0.035 0.000 1.469 164 W CA 0.325 57.627 57.345 -0.072 0.000 0.975 164 W CB -2.090 27.318 29.460 -0.087 0.000 2.622 164 W HN 0.302 nan 8.180 nan 0.000 1.500 165 S N -1.598 114.213 115.700 0.184 0.000 2.758 165 S HA 0.418 4.888 4.470 0.000 0.000 0.292 165 S C 0.018 174.735 174.600 0.195 0.000 1.131 165 S CA -0.963 57.349 58.200 0.187 0.000 0.997 165 S CB 2.010 65.310 63.200 0.166 0.000 1.111 165 S HN 0.154 nan 8.310 nan 0.000 0.552 166 D N 0.158 120.663 120.400 0.176 0.000 2.339 166 D HA 0.187 4.827 4.640 0.000 0.000 0.256 166 D C -0.115 176.263 176.300 0.130 0.000 1.214 166 D CA -0.009 54.077 54.000 0.143 0.000 0.877 166 D CB 0.373 41.239 40.800 0.111 0.000 1.111 166 D HN 0.551 nan 8.370 nan 0.000 0.478 167 L N 3.406 124.691 121.223 0.103 0.000 3.069 167 L HA 0.228 4.568 4.340 0.000 0.000 0.271 167 L C 2.235 179.132 176.870 0.047 0.000 1.201 167 L CA -0.310 54.577 54.840 0.078 0.000 1.015 167 L CB 0.820 42.916 42.059 0.061 0.000 1.371 167 L HN 0.491 nan 8.230 nan 0.000 0.574 168 G N 0.471 109.298 108.800 0.045 0.000 2.476 168 G HA2 -0.377 3.583 3.960 0.000 0.000 0.218 168 G HA3 -0.377 3.583 3.960 0.000 0.000 0.218 168 G C 1.366 176.284 174.900 0.030 0.000 1.164 168 G CA 1.223 46.342 45.100 0.033 0.000 0.768 168 G HN 0.357 nan 8.290 nan 0.000 0.560 169 Q N -0.171 119.647 119.800 0.030 0.000 2.050 169 Q HA -0.032 4.308 4.340 0.000 0.000 0.202 169 Q C 2.370 178.387 176.000 0.029 0.000 0.980 169 Q CA 1.450 57.267 55.803 0.023 0.000 0.840 169 Q CB -0.550 28.194 28.738 0.011 0.000 0.898 169 Q HN 0.368 nan 8.270 nan 0.000 0.424 170 L N 0.776 122.020 121.223 0.034 0.000 2.012 170 L HA -0.209 4.131 4.340 0.000 0.000 0.210 170 L C 1.491 178.391 176.870 0.050 0.000 1.073 170 L CA 2.334 57.200 54.840 0.044 0.000 0.748 170 L CB -0.809 41.280 42.059 0.050 0.000 0.891 170 L HN 0.260 nan 8.230 nan 0.000 0.431 171 D N -0.821 119.599 120.400 0.035 0.000 2.123 171 D HA -0.181 4.460 4.640 0.000 0.000 0.196 171 D C 2.448 178.775 176.300 0.045 0.000 0.992 171 D CA 1.651 55.668 54.000 0.028 0.000 0.833 171 D CB -0.314 40.492 40.800 0.009 0.000 0.954 171 D HN 0.593 nan 8.370 nan 0.000 0.455 172 S N 0.210 115.936 115.700 0.043 0.000 2.382 172 S HA -0.122 4.348 4.470 0.000 0.000 0.228 172 S C 2.238 176.879 174.600 0.069 0.000 1.027 172 S CA 0.652 58.879 58.200 0.046 0.000 0.991 172 S CB -0.603 62.617 63.200 0.033 0.000 0.823 172 S HN 0.267 nan 8.310 nan 0.000 0.469 173 I N 1.631 122.252 120.570 0.086 0.000 2.252 173 I HA -0.106 4.064 4.170 0.000 0.000 0.245 173 I C 2.908 179.178 176.117 0.255 0.000 1.102 173 I CA 1.549 62.929 61.300 0.133 0.000 1.385 173 I CB -0.375 37.707 38.000 0.136 0.000 1.064 173 I HN 0.371 nan 8.210 nan 0.000 0.414 174 E N 0.986 121.321 120.200 0.225 0.000 2.072 174 E HA -0.144 4.207 4.350 0.000 0.000 0.190 174 E C 2.331 179.044 176.600 0.189 0.000 0.982 174 E CA 1.031 57.573 56.400 0.237 0.000 0.803 174 E CB -0.167 29.547 29.700 0.024 0.000 0.755 174 E HN 0.461 nan 8.360 nan 0.000 0.453 175 A N 1.763 124.651 122.820 0.115 0.000 2.093 175 A HA -0.221 4.100 4.320 0.000 0.000 0.222 175 A C 1.430 179.079 177.584 0.109 0.000 1.162 175 A CA 1.775 53.864 52.037 0.086 0.000 0.655 175 A CB -0.336 18.697 19.000 0.054 0.000 0.805 175 A HN 0.187 nan 8.150 nan 0.000 0.461 176 K N -2.413 118.074 120.400 0.145 0.000 3.165 176 K HA 0.166 4.486 4.320 0.000 0.000 0.206 176 K C 0.581 177.275 176.600 0.155 0.000 1.123 176 K CA -0.568 55.790 56.287 0.119 0.000 0.978 176 K CB -0.646 31.890 32.500 0.061 0.000 0.749 176 K HN 0.388 nan 8.250 nan 0.000 0.454 177 W N 3.074 124.374 121.300 0.000 0.000 2.305 177 W HA -0.306 4.354 4.660 0.000 0.000 0.308 177 W C 1.429 177.946 176.519 -0.004 0.000 1.226 177 W CA 2.563 59.907 57.345 -0.000 0.000 1.253 177 W CB 0.339 29.806 29.460 0.012 0.000 1.146 177 W HN 0.598 nan 8.180 nan 0.000 0.507 178 E N 1.008 121.270 120.200 0.103 0.000 2.204 178 E HA -0.231 4.119 4.350 0.000 0.000 0.195 178 E C 1.162 177.706 176.600 -0.092 0.000 0.990 178 E CA 1.462 57.853 56.400 -0.013 0.000 0.821 178 E CB -0.812 28.920 29.700 0.054 0.000 0.750 178 E HN 0.304 nan 8.360 nan 0.000 0.477 179 K N 0.672 121.028 120.400 -0.073 0.000 2.446 179 K HA 0.333 4.654 4.320 0.000 0.000 0.203 179 K C 0.012 176.530 176.600 -0.138 0.000 1.027 179 K CA 0.207 56.444 56.287 -0.084 0.000 1.166 179 K CB 0.879 33.357 32.500 -0.038 0.000 0.869 179 K HN 0.122 nan 8.250 nan 0.000 0.504 180 A N 1.213 123.883 122.820 -0.250 0.000 2.274 180 A HA 0.544 4.864 4.320 0.000 0.000 0.309 180 A C 0.512 177.895 177.584 -0.335 0.000 1.226 180 A CA -0.520 51.325 52.037 -0.319 0.000 0.853 180 A CB 0.593 19.286 19.000 -0.513 0.000 1.146 180 A HN 0.278 nan 8.150 nan 0.000 0.518 181 G N 2.255 110.917 108.800 -0.230 0.000 2.606 181 G HA2 0.420 4.381 3.960 0.000 0.000 0.252 181 G HA3 0.420 4.381 3.960 0.000 0.000 0.252 181 G C -1.444 173.311 174.900 -0.242 0.000 1.206 181 G CA -1.040 43.939 45.100 -0.201 0.000 0.861 181 G HN 0.455 nan 8.290 nan 0.000 0.561 182 P HA -0.140 nan 4.420 nan 0.000 0.217 182 P C 1.454 178.634 177.300 -0.200 0.000 1.151 182 P CA 1.386 64.353 63.100 -0.223 0.000 0.849 182 P CB 0.308 31.907 31.700 -0.169 0.000 0.787 183 E N -0.209 119.915 120.200 -0.127 0.000 2.072 183 E HA -0.184 4.167 4.350 0.000 0.000 0.191 183 E C 1.911 178.479 176.600 -0.053 0.000 0.985 183 E CA 1.053 57.427 56.400 -0.043 0.000 0.801 183 E CB -0.276 29.430 29.700 0.010 0.000 0.750 183 E HN 0.275 nan 8.360 nan 0.000 0.452 184 E N -0.207 119.925 120.200 -0.114 0.000 2.208 184 E HA -0.152 4.198 4.350 0.000 0.000 0.193 184 E C 2.099 178.589 176.600 -0.183 0.000 0.988 184 E CA 0.544 56.866 56.400 -0.129 0.000 0.828 184 E CB 0.101 29.730 29.700 -0.118 0.000 0.763 184 E HN 0.361 nan 8.360 nan 0.000 0.478 185 Q N 0.258 119.882 119.800 -0.293 0.000 2.083 185 Q HA -0.136 4.204 4.340 0.000 0.000 0.198 185 Q C 2.314 178.246 176.000 -0.112 0.000 0.969 185 Q CA 0.696 56.319 55.803 -0.299 0.000 0.838 185 Q CB -0.036 28.370 28.738 -0.553 0.000 0.900 185 Q HN 0.186 nan 8.270 nan 0.000 0.436 186 L N 1.347 122.425 121.223 -0.241 0.000 1.994 186 L HA -0.218 4.122 4.340 0.000 0.000 0.208 186 L C 2.202 178.896 176.870 -0.293 0.000 1.071 186 L CA 2.063 56.743 54.840 -0.266 0.000 0.745 186 L CB -0.611 41.337 42.059 -0.185 0.000 0.892 186 L HN 0.209 nan 8.230 nan 0.000 0.431 187 E N -0.399 119.511 120.200 -0.484 0.000 2.065 187 E HA -0.322 4.028 4.350 0.000 0.000 0.201 187 E C 2.081 178.420 176.600 -0.435 0.000 1.016 187 E CA 1.673 57.499 56.400 -0.956 0.000 0.818 187 E CB -0.336 28.884 29.700 -0.801 0.000 0.749 187 E HN 0.643 nan 8.360 nan 0.000 0.453 188 A N 1.082 123.823 122.820 -0.133 0.000 1.908 188 A HA -0.186 4.134 4.320 0.000 0.000 0.218 188 A C 2.423 180.049 177.584 0.070 0.000 1.181 188 A CA 2.257 54.319 52.037 0.041 0.000 0.627 188 A CB -0.974 18.193 19.000 0.278 0.000 0.818 188 A HN 0.473 nan 8.150 nan 0.000 0.445 189 A N -0.159 122.726 122.820 0.108 0.000 1.858 189 A HA 0.120 4.440 4.320 0.000 0.000 0.216 189 A C 2.565 180.250 177.584 0.170 0.000 1.190 189 A CA 2.400 54.555 52.037 0.197 0.000 0.617 189 A CB -1.211 17.944 19.000 0.260 0.000 0.827 189 A HN 1.164 nan 8.150 nan 0.000 0.443 190 A N -0.163 122.704 122.820 0.078 0.000 1.892 190 A HA -0.163 4.157 4.320 0.000 0.000 0.218 190 A C 2.152 179.819 177.584 0.138 0.000 1.188 190 A CA 1.757 53.862 52.037 0.112 0.000 0.631 190 A CB -0.707 18.317 19.000 0.040 0.000 0.822 190 A HN 0.504 nan 8.150 nan 0.000 0.447 191 I N -0.615 119.983 120.570 0.046 0.000 2.226 191 I HA -0.263 3.907 4.170 0.000 0.000 0.245 191 I C 2.547 178.817 176.117 0.255 0.000 1.100 191 I CA 1.672 63.059 61.300 0.144 0.000 1.374 191 I CB -0.298 37.734 38.000 0.053 0.000 1.057 191 I HN 0.437 nan 8.210 nan 0.000 0.413 192 E N 0.337 120.637 120.200 0.167 0.000 2.150 192 E HA -0.138 4.212 4.350 0.000 0.000 0.193 192 E C 2.289 178.980 176.600 0.152 0.000 0.985 192 E CA 0.967 57.450 56.400 0.139 0.000 0.814 192 E CB -0.242 29.514 29.700 0.092 0.000 0.752 192 E HN 0.601 nan 8.360 nan 0.000 0.466 193 G N 0.824 109.741 108.800 0.195 0.000 2.433 193 G HA2 -0.288 3.672 3.960 0.000 0.000 0.216 193 G HA3 -0.288 3.672 3.960 0.000 0.000 0.216 193 G C 1.216 176.245 174.900 0.216 0.000 1.186 193 G CA 0.738 45.958 45.100 0.200 0.000 0.779 193 G HN 0.365 nan 8.290 nan 0.000 0.543 194 W N 1.399 122.752 121.300 0.088 0.000 2.335 194 W HA -0.077 4.583 4.660 0.000 0.000 0.311 194 W C 2.382 178.942 176.519 0.067 0.000 1.213 194 W CA 1.612 59.005 57.345 0.079 0.000 1.274 194 W CB -0.461 29.042 29.460 0.072 0.000 1.148 194 W HN 0.143 nan 8.180 nan 0.000 0.498 195 L N 0.153 121.401 121.223 0.042 0.000 2.012 195 L HA -0.304 4.037 4.340 0.000 0.000 0.210 195 L C 2.358 179.130 176.870 -0.165 0.000 1.073 195 L CA 1.204 55.932 54.840 -0.188 0.000 0.748 195 L CB -1.000 41.067 42.059 0.013 0.000 0.891 195 L HN 0.028 nan 8.230 nan 0.000 0.431 196 I N -0.999 119.545 120.570 -0.044 0.000 2.500 196 I HA -0.152 4.018 4.170 0.000 0.000 0.252 196 I C 2.554 178.683 176.117 0.020 0.000 1.142 196 I CA 0.898 62.191 61.300 -0.011 0.000 1.451 196 I CB -0.960 37.045 38.000 0.010 0.000 1.093 196 I HN 0.034 nan 8.210 nan 0.000 0.430 197 V N 1.556 121.469 119.914 -0.002 0.000 2.282 197 V HA -0.315 3.806 4.120 0.000 0.000 0.249 197 V C 2.322 178.411 176.094 -0.009 0.000 1.057 197 V CA 1.909 64.225 62.300 0.027 0.000 1.032 197 V CB -0.830 31.000 31.823 0.011 0.000 0.645 197 V HN 0.484 nan 8.190 nan 0.000 0.447 198 N N -0.108 118.469 118.700 -0.205 0.000 2.166 198 N HA -0.126 4.614 4.740 0.000 0.000 0.186 198 N C 1.825 177.261 175.510 -0.122 0.000 1.019 198 N CA 1.521 54.431 53.050 -0.234 0.000 0.856 198 N CB -0.106 38.097 38.487 -0.473 0.000 0.993 198 N HN 0.360 nan 8.380 nan 0.000 0.426 199 V N 1.171 121.035 119.914 -0.083 0.000 2.295 199 V HA -0.211 3.909 4.120 0.000 0.000 0.246 199 V C 2.089 178.200 176.094 0.027 0.000 1.049 199 V CA 1.410 63.687 62.300 -0.038 0.000 1.024 199 V CB -0.574 31.240 31.823 -0.015 0.000 0.648 199 V HN 0.547 nan 8.190 nan 0.000 0.447 200 W N 1.141 122.392 121.300 -0.082 0.000 2.355 200 W HA -0.180 4.480 4.660 0.000 0.000 0.309 200 W C 2.133 178.621 176.519 -0.052 0.000 1.206 200 W CA 1.877 59.190 57.345 -0.054 0.000 1.284 200 W CB -0.314 29.125 29.460 -0.036 0.000 1.145 200 W HN 0.350 nan 8.180 nan 0.000 0.502 201 D N 0.381 120.744 120.400 -0.063 0.000 2.133 201 D HA -0.278 4.362 4.640 0.000 0.000 0.195 201 D C 1.940 178.101 176.300 -0.233 0.000 0.997 201 D CA 2.051 55.956 54.000 -0.158 0.000 0.840 201 D CB -0.650 40.128 40.800 -0.038 0.000 0.947 201 D HN 0.274 nan 8.370 nan 0.000 0.452 202 Q N 0.065 119.757 119.800 -0.179 0.000 2.046 202 Q HA -0.026 4.314 4.340 0.000 0.000 0.200 202 Q C 2.323 178.198 176.000 -0.208 0.000 0.975 202 Q CA 0.927 56.636 55.803 -0.157 0.000 0.836 202 Q CB -0.186 28.486 28.738 -0.109 0.000 0.896 202 Q HN 0.269 nan 8.270 nan 0.000 0.428 203 L N 0.162 121.226 121.223 -0.266 0.000 2.093 203 L HA -0.132 4.208 4.340 0.000 0.000 0.208 203 L C 2.318 178.936 176.870 -0.420 0.000 1.085 203 L CA 1.276 55.939 54.840 -0.295 0.000 0.755 203 L CB -0.579 41.323 42.059 -0.261 0.000 0.904 203 L HN 0.299 nan 8.230 nan 0.000 0.435 204 S N -1.819 113.477 115.700 -0.673 0.000 2.547 204 S HA -0.116 4.354 4.470 0.000 0.000 0.235 204 S C 1.238 175.636 174.600 -0.336 0.000 0.980 204 S CA 0.795 58.596 58.200 -0.664 0.000 0.941 204 S CB -0.234 62.387 63.200 -0.965 0.000 0.763 204 S HN 0.374 nan 8.310 nan 0.000 0.532 205 D N 1.355 121.602 120.400 -0.255 0.000 2.367 205 D HA 0.212 4.852 4.640 0.000 0.000 0.207 205 D C 0.601 176.830 176.300 -0.119 0.000 1.034 205 D CA 0.265 54.171 54.000 -0.156 0.000 0.861 205 D CB 0.263 40.987 40.800 -0.126 0.000 0.943 205 D HN 0.630 nan 8.370 nan 0.000 0.515 206 E N 0.000 120.122 120.200 -0.131 0.000 2.725 206 E HA 0.000 4.350 4.350 0.000 0.000 0.291 206 E CA 0.000 56.343 56.400 -0.094 0.000 0.976 206 E CB 0.000 29.647 29.700 -0.088 0.000 0.812 206 E HN 0.000 nan 8.360 nan 0.000 0.440