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 2e55_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIVELSHPLI KHKVNTARIQ DTSAEKLRKT LKELGFMLVY EALKDILLEE DATA SEQUENCE KEVRTWIGNK RFNYLNEEEI VFVPILRAGL SFLEGALQVV PNAKVGFLGI DATA SEQUENCE KRNEETLESH IYYSRLPELK GKIVVILDPM LATGGTLEVA LREILKHSPL DATA SEQUENCE KVKSVHAIAA PEGLKRIEEK FKEVEIFVGN VDERLNDKGY IIPGLGDIGD DATA SEQUENCE RLYAVSVY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.210 176.300 -0.150 0.000 1.140 1 M CA 0.000 55.249 55.300 -0.084 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.086 0.000 1.302 2 I N 2.573 123.067 120.570 -0.127 0.000 2.392 2 I HA 0.704 4.873 4.170 -0.002 0.000 0.295 2 I C -0.425 175.591 176.117 -0.169 0.000 0.985 2 I CA -1.209 60.001 61.300 -0.149 0.000 1.221 2 I CB 1.920 39.877 38.000 -0.071 0.000 1.366 2 I HN 0.300 nan 8.210 nan 0.000 0.467 3 V N 5.313 125.091 119.914 -0.227 0.000 2.482 3 V HA 0.239 4.358 4.120 -0.002 0.000 0.295 3 V C -0.267 175.813 176.094 -0.023 0.000 1.026 3 V CA -0.656 61.560 62.300 -0.140 0.000 0.856 3 V CB 1.675 33.371 31.823 -0.211 0.000 1.001 3 V HN 0.728 nan 8.190 nan 0.000 0.424 4 E N 5.021 125.232 120.200 0.018 0.000 2.081 4 E HA 0.466 4.815 4.350 -0.002 0.000 0.281 4 E C -0.741 175.907 176.600 0.081 0.000 0.986 4 E CA -0.583 55.850 56.400 0.054 0.000 0.796 4 E CB 0.902 30.626 29.700 0.039 0.000 1.085 4 E HN 0.622 nan 8.360 nan 0.000 0.398 5 L N 3.628 124.919 121.223 0.113 0.000 2.453 5 L HA 0.041 4.380 4.340 -0.002 0.000 0.272 5 L C 1.287 178.223 176.870 0.110 0.000 1.182 5 L CA 0.026 54.941 54.840 0.125 0.000 0.858 5 L CB 0.828 42.969 42.059 0.137 0.000 1.120 5 L HN 0.609 nan 8.230 nan 0.000 0.474 6 S N -0.052 115.715 115.700 0.112 0.000 2.559 6 S HA 0.028 4.497 4.470 -0.002 0.000 0.226 6 S C 0.591 175.255 174.600 0.107 0.000 1.000 6 S CA -0.477 57.777 58.200 0.090 0.000 0.948 6 S CB -0.159 63.074 63.200 0.054 0.000 0.870 6 S HN 0.641 nan 8.310 nan 0.000 0.497 7 H N 4.434 123.538 119.070 0.056 0.000 3.034 7 H HA 0.131 4.686 4.556 -0.002 0.000 0.324 7 H C -1.548 173.811 175.328 0.053 0.000 1.015 7 H CA -0.579 55.502 56.048 0.055 0.000 1.429 7 H CB 1.340 31.143 29.762 0.069 0.000 1.429 7 H HN 0.154 nan 8.280 nan 0.000 0.585 8 P HA -0.135 nan 4.420 nan 0.000 0.220 8 P C 1.745 179.187 177.300 0.237 0.000 1.148 8 P CA 0.825 63.996 63.100 0.119 0.000 0.803 8 P CB 0.412 32.115 31.700 0.005 0.000 0.782 9 L N -1.186 120.313 121.223 0.459 0.000 2.179 9 L HA -0.009 4.330 4.340 -0.002 0.000 0.208 9 L C 2.697 179.674 176.870 0.178 0.000 1.096 9 L CA 0.705 55.701 54.840 0.259 0.000 0.779 9 L CB -0.474 41.672 42.059 0.145 0.000 0.922 9 L HN -0.168 nan 8.230 nan 0.000 0.443 10 I N -0.383 120.277 120.570 0.150 0.000 2.226 10 I HA -0.276 3.892 4.170 -0.002 0.000 0.245 10 I C 2.358 178.541 176.117 0.109 0.000 1.100 10 I CA 1.014 62.370 61.300 0.094 0.000 1.374 10 I CB -0.240 37.813 38.000 0.088 0.000 1.057 10 I HN 0.198 nan 8.210 nan 0.000 0.413 11 K N -0.132 120.350 120.400 0.137 0.000 2.147 11 K HA -0.245 4.073 4.320 -0.002 0.000 0.205 11 K C 2.000 178.672 176.600 0.120 0.000 1.049 11 K CA 1.529 57.883 56.287 0.113 0.000 0.936 11 K CB -0.777 31.788 32.500 0.108 0.000 0.722 11 K HN 0.428 nan 8.250 nan 0.000 0.446 12 H N 1.628 120.730 119.070 0.054 0.000 2.326 12 H HA -0.000 4.555 4.556 -0.002 0.000 0.301 12 H C 1.745 177.093 175.328 0.034 0.000 1.081 12 H CA 1.663 57.734 56.048 0.039 0.000 1.334 12 H CB 0.292 30.075 29.762 0.036 0.000 1.385 12 H HN -0.097 nan 8.280 nan 0.000 0.504 13 K N 0.164 120.530 120.400 -0.057 0.000 2.026 13 K HA -0.081 4.238 4.320 -0.002 0.000 0.208 13 K C 2.398 178.956 176.600 -0.071 0.000 1.048 13 K CA 1.199 57.422 56.287 -0.107 0.000 0.929 13 K CB -0.762 31.740 32.500 0.004 0.000 0.713 13 K HN 0.242 nan 8.250 nan 0.000 0.439 14 V N 2.814 122.726 119.914 -0.003 0.000 2.255 14 V HA -0.264 3.855 4.120 -0.002 0.000 0.247 14 V C 2.003 178.090 176.094 -0.011 0.000 1.051 14 V CA 1.897 64.210 62.300 0.022 0.000 1.018 14 V CB -0.576 31.278 31.823 0.052 0.000 0.641 14 V HN 0.312 nan 8.190 nan 0.000 0.445 15 N N -0.055 118.630 118.700 -0.025 0.000 2.188 15 N HA -0.130 4.608 4.740 -0.002 0.000 0.184 15 N C 1.887 177.355 175.510 -0.071 0.000 1.018 15 N CA 1.829 54.861 53.050 -0.029 0.000 0.858 15 N CB -0.612 37.874 38.487 -0.001 0.000 0.989 15 N HN 0.453 nan 8.380 nan 0.000 0.426 16 T N 0.970 115.428 114.554 -0.160 0.000 2.788 16 T HA -0.041 4.308 4.350 -0.002 0.000 0.268 16 T C 1.857 176.499 174.700 -0.097 0.000 1.044 16 T CA 1.234 63.227 62.100 -0.178 0.000 1.139 16 T CB -0.205 68.465 68.868 -0.330 0.000 0.867 16 T HN 0.352 nan 8.240 nan 0.000 0.454 17 A N 1.235 124.011 122.820 -0.073 0.000 2.119 17 A HA 0.023 4.342 4.320 -0.002 0.000 0.217 17 A C 2.261 179.823 177.584 -0.036 0.000 1.153 17 A CA 0.747 52.758 52.037 -0.044 0.000 0.692 17 A CB -0.325 18.665 19.000 -0.017 0.000 0.799 17 A HN 0.400 nan 8.150 nan 0.000 0.458 18 R N -0.403 120.077 120.500 -0.033 0.000 2.193 18 R HA 0.144 4.482 4.340 -0.002 0.000 0.213 18 R C -0.118 176.165 176.300 -0.029 0.000 1.055 18 R CA 0.266 56.350 56.100 -0.027 0.000 0.995 18 R CB -0.256 30.033 30.300 -0.019 0.000 0.893 18 R HN 0.462 nan 8.270 nan 0.000 0.459 19 I N 2.470 123.022 120.570 -0.031 0.000 2.574 19 I HA -0.094 4.075 4.170 -0.002 0.000 0.291 19 I C 1.466 177.570 176.117 -0.022 0.000 1.131 19 I CA -0.046 61.239 61.300 -0.024 0.000 1.352 19 I CB 0.767 38.752 38.000 -0.024 0.000 1.431 19 I HN 0.059 nan 8.210 nan 0.000 0.543 20 Q N 4.985 124.775 119.800 -0.016 0.000 2.124 20 Q HA -0.214 4.125 4.340 -0.002 0.000 0.202 20 Q C 1.276 177.274 176.000 -0.004 0.000 0.977 20 Q CA 1.675 57.473 55.803 -0.009 0.000 0.850 20 Q CB 0.039 28.777 28.738 0.000 0.000 0.901 20 Q HN 0.755 nan 8.270 nan 0.000 0.429 21 D N -0.028 120.370 120.400 -0.003 0.000 2.676 21 D HA -0.011 4.628 4.640 -0.002 0.000 0.239 21 D C -0.351 175.945 176.300 -0.005 0.000 1.213 21 D CA 0.263 54.262 54.000 -0.002 0.000 0.835 21 D CB -0.513 40.288 40.800 0.001 0.000 1.009 21 D HN 0.216 nan 8.370 nan 0.000 0.479 22 T N -2.527 112.020 114.554 -0.011 0.000 2.952 22 T HA 0.474 4.823 4.350 -0.002 0.000 0.286 22 T C 0.445 175.137 174.700 -0.015 0.000 1.024 22 T CA -0.792 61.300 62.100 -0.014 0.000 1.029 22 T CB 1.696 70.551 68.868 -0.021 0.000 1.094 22 T HN 0.127 nan 8.240 nan 0.000 0.515 23 S N 0.516 116.208 115.700 -0.013 0.000 2.617 23 S HA 0.524 4.993 4.470 -0.002 0.000 0.269 23 S C 1.752 176.339 174.600 -0.022 0.000 1.292 23 S CA -0.474 57.718 58.200 -0.013 0.000 1.010 23 S CB 0.614 63.810 63.200 -0.007 0.000 0.944 23 S HN 1.159 nan 8.310 nan 0.000 0.536 24 A N 0.996 123.802 122.820 -0.023 0.000 1.940 24 A HA -0.159 4.160 4.320 -0.002 0.000 0.219 24 A C 2.116 179.681 177.584 -0.032 0.000 1.176 24 A CA 1.857 53.870 52.037 -0.039 0.000 0.631 24 A CB -1.205 17.779 19.000 -0.027 0.000 0.814 24 A HN 1.029 nan 8.150 nan 0.000 0.446 25 E N -0.366 119.827 120.200 -0.012 0.000 2.085 25 E HA -0.289 4.059 4.350 -0.002 0.000 0.194 25 E C 2.016 178.611 176.600 -0.008 0.000 0.994 25 E CA 1.723 58.122 56.400 -0.002 0.000 0.801 25 E CB -0.088 29.615 29.700 0.004 0.000 0.743 25 E HN 0.463 nan 8.360 nan 0.000 0.453 26 K N 0.859 121.250 120.400 -0.014 0.000 2.097 26 K HA -0.071 4.247 4.320 -0.002 0.000 0.205 26 K C 2.114 178.698 176.600 -0.026 0.000 1.050 26 K CA 0.904 57.182 56.287 -0.016 0.000 0.938 26 K CB -0.485 32.006 32.500 -0.016 0.000 0.718 26 K HN 0.229 nan 8.250 nan 0.000 0.442 27 L N 0.309 121.508 121.223 -0.041 0.000 1.994 27 L HA -0.178 4.160 4.340 -0.002 0.000 0.208 27 L C 2.294 179.126 176.870 -0.062 0.000 1.071 27 L CA 1.499 56.303 54.840 -0.060 0.000 0.745 27 L CB -0.204 41.802 42.059 -0.087 0.000 0.892 27 L HN 0.218 nan 8.230 nan 0.000 0.431 28 R N -0.225 120.237 120.500 -0.063 0.000 2.091 28 R HA -0.239 4.100 4.340 -0.002 0.000 0.238 28 R C 2.333 178.634 176.300 0.002 0.000 1.136 28 R CA 1.804 57.879 56.100 -0.042 0.000 0.959 28 R CB -0.290 30.004 30.300 -0.009 0.000 0.856 28 R HN 0.296 nan 8.270 nan 0.000 0.437 29 K N 0.040 120.443 120.400 0.005 0.000 2.057 29 K HA -0.094 4.225 4.320 -0.002 0.000 0.206 29 K C 1.843 178.456 176.600 0.021 0.000 1.050 29 K CA 1.673 57.970 56.287 0.017 0.000 0.935 29 K CB 0.069 32.575 32.500 0.010 0.000 0.715 29 K HN 0.069 nan 8.250 nan 0.000 0.439 30 T N 1.740 116.298 114.554 0.006 0.000 2.674 30 T HA -0.117 4.232 4.350 -0.002 0.000 0.265 30 T C 1.704 176.436 174.700 0.053 0.000 1.039 30 T CA 1.364 63.468 62.100 0.007 0.000 1.150 30 T CB -0.143 68.710 68.868 -0.025 0.000 0.864 30 T HN 0.162 nan 8.240 nan 0.000 0.427 31 L N 0.849 122.109 121.223 0.063 0.000 2.201 31 L HA -0.052 4.287 4.340 -0.002 0.000 0.212 31 L C 2.658 179.695 176.870 0.278 0.000 1.105 31 L CA 1.133 56.075 54.840 0.171 0.000 0.775 31 L CB -0.469 41.584 42.059 -0.009 0.000 0.913 31 L HN 0.268 nan 8.230 nan 0.000 0.440 32 K N 0.858 121.352 120.400 0.157 0.000 2.057 32 K HA -0.187 4.132 4.320 -0.002 0.000 0.206 32 K C 1.783 178.474 176.600 0.151 0.000 1.050 32 K CA 1.463 57.848 56.287 0.162 0.000 0.935 32 K CB 0.073 32.632 32.500 0.098 0.000 0.715 32 K HN 0.355 nan 8.250 nan 0.000 0.439 33 E N 0.658 120.917 120.200 0.098 0.000 2.107 33 E HA -0.172 4.177 4.350 -0.002 0.000 0.191 33 E C 1.961 178.593 176.600 0.054 0.000 0.982 33 E CA 0.780 57.209 56.400 0.048 0.000 0.809 33 E CB -0.076 29.620 29.700 -0.007 0.000 0.756 33 E HN 0.195 nan 8.360 nan 0.000 0.459 34 L N 0.929 122.200 121.223 0.081 0.000 2.093 34 L HA 0.009 4.348 4.340 -0.002 0.000 0.208 34 L C 2.150 178.964 176.870 -0.093 0.000 1.085 34 L CA 2.097 56.960 54.840 0.038 0.000 0.755 34 L CB -0.907 41.228 42.059 0.126 0.000 0.904 34 L HN 0.084 nan 8.230 nan 0.000 0.435 35 G N -1.003 107.748 108.800 -0.082 0.000 2.440 35 G HA2 -0.360 3.598 3.960 -0.002 0.000 0.218 35 G HA3 -0.360 3.598 3.960 -0.002 0.000 0.218 35 G C 1.550 176.343 174.900 -0.179 0.000 1.154 35 G CA 0.918 45.791 45.100 -0.379 0.000 0.767 35 G HN 0.447 nan 8.290 nan 0.000 0.552 36 F N 1.318 121.169 119.950 -0.166 0.000 2.095 36 F HA -0.042 4.484 4.527 -0.002 0.000 0.298 36 F C 2.817 178.548 175.800 -0.115 0.000 1.104 36 F CA 1.657 59.575 58.000 -0.135 0.000 1.232 36 F CB -0.282 38.652 39.000 -0.110 0.000 0.987 36 F HN 0.087 nan 8.300 nan 0.000 0.475 37 M N -0.370 119.368 119.600 0.230 0.000 2.086 37 M HA -0.239 4.240 4.480 -0.002 0.000 0.261 37 M C 2.269 178.601 176.300 0.055 0.000 1.067 37 M CA 1.714 57.091 55.300 0.128 0.000 1.116 37 M CB -0.725 31.866 32.600 -0.014 0.000 1.348 37 M HN 0.182 nan 8.290 nan 0.000 0.407 38 L N -0.649 120.517 121.223 -0.094 0.000 2.046 38 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 38 L C 2.381 179.126 176.870 -0.209 0.000 1.077 38 L CA 0.867 55.601 54.840 -0.178 0.000 0.747 38 L CB -0.757 41.091 42.059 -0.351 0.000 0.896 38 L HN 0.162 nan 8.230 nan 0.000 0.432 39 V N -1.329 118.469 119.914 -0.194 0.000 2.453 39 V HA -0.279 3.839 4.120 -0.002 0.000 0.247 39 V C 2.196 178.221 176.094 -0.115 0.000 1.048 39 V CA 1.353 63.550 62.300 -0.171 0.000 1.049 39 V CB -0.707 31.011 31.823 -0.176 0.000 0.672 39 V HN 0.361 nan 8.190 nan 0.000 0.457 40 Y N 1.656 121.858 120.300 -0.165 0.000 2.097 40 Y HA -0.224 4.325 4.550 -0.002 0.000 0.282 40 Y C 2.629 178.449 175.900 -0.133 0.000 1.152 40 Y CA 1.964 60.004 58.100 -0.100 0.000 1.136 40 Y CB -0.282 38.206 38.460 0.047 0.000 0.975 40 Y HN 0.228 nan 8.280 nan 0.000 0.498 41 E N 0.337 120.423 120.200 -0.191 0.000 2.058 41 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 41 E C 2.408 178.710 176.600 -0.497 0.000 0.997 41 E CA 1.296 57.516 56.400 -0.299 0.000 0.801 41 E CB -0.831 28.800 29.700 -0.114 0.000 0.746 41 E HN 0.558 nan 8.360 nan 0.000 0.450 42 A N 0.760 123.125 122.820 -0.758 0.000 2.076 42 A HA -0.108 4.211 4.320 -0.002 0.000 0.220 42 A C 2.051 179.215 177.584 -0.700 0.000 1.160 42 A CA 0.923 52.112 52.037 -1.413 0.000 0.653 42 A CB -0.363 17.927 19.000 -1.184 0.000 0.801 42 A HN 0.174 nan 8.150 nan 0.000 0.455 43 L N -1.387 119.590 121.223 -0.410 0.000 2.769 43 L HA 0.145 4.483 4.340 -0.002 0.000 0.240 43 L C 1.851 178.590 176.870 -0.218 0.000 1.163 43 L CA 0.048 54.742 54.840 -0.245 0.000 0.962 43 L CB -0.048 41.912 42.059 -0.165 0.000 1.258 43 L HN 0.375 nan 8.230 nan 0.000 0.513 44 K N 1.338 121.578 120.400 -0.267 0.000 2.211 44 K HA -0.197 4.122 4.320 -0.002 0.000 0.204 44 K C 1.104 177.637 176.600 -0.113 0.000 1.047 44 K CA 1.716 57.868 56.287 -0.224 0.000 0.935 44 K CB 0.166 32.545 32.500 -0.203 0.000 0.728 44 K HN 0.395 nan 8.250 nan 0.000 0.452 45 D N 0.121 120.478 120.400 -0.072 0.000 2.463 45 D HA -0.024 4.615 4.640 -0.002 0.000 0.224 45 D C 0.207 176.489 176.300 -0.029 0.000 1.174 45 D CA -0.430 53.553 54.000 -0.028 0.000 0.829 45 D CB -0.246 40.563 40.800 0.015 0.000 0.993 45 D HN 0.061 nan 8.370 nan 0.000 0.497 46 I N 0.960 121.499 120.570 -0.052 0.000 2.634 46 I HA 0.100 4.269 4.170 -0.002 0.000 0.284 46 I C -0.466 175.635 176.117 -0.026 0.000 1.124 46 I CA -0.700 60.574 61.300 -0.043 0.000 1.417 46 I CB 0.709 38.674 38.000 -0.058 0.000 1.396 46 I HN -0.080 nan 8.210 nan 0.000 0.571 47 L N 8.177 129.390 121.223 -0.017 0.000 2.276 47 L HA 0.420 4.759 4.340 -0.002 0.000 0.286 47 L C -0.457 176.414 176.870 0.002 0.000 1.061 47 L CA -0.076 54.761 54.840 -0.006 0.000 0.807 47 L CB 0.594 42.651 42.059 -0.003 0.000 1.177 47 L HN 0.475 nan 8.230 nan 0.000 0.429 48 L N 3.163 124.392 121.223 0.010 0.000 2.399 48 L HA 0.506 4.845 4.340 -0.002 0.000 0.265 48 L C 0.180 177.076 176.870 0.043 0.000 1.089 48 L CA -0.580 54.276 54.840 0.028 0.000 0.802 48 L CB 1.422 43.492 42.059 0.020 0.000 1.180 48 L HN 0.567 nan 8.230 nan 0.000 0.454 49 E N 1.229 121.474 120.200 0.075 0.000 2.199 49 E HA 0.191 4.540 4.350 -0.002 0.000 0.269 49 E C -1.157 175.522 176.600 0.132 0.000 0.899 49 E CA -0.677 55.772 56.400 0.081 0.000 0.772 49 E CB 1.847 31.588 29.700 0.068 0.000 1.155 49 E HN 0.540 nan 8.360 nan 0.000 0.408 50 E N 3.645 123.907 120.200 0.103 0.000 2.316 50 E HA 0.153 4.502 4.350 -0.002 0.000 0.275 50 E C -1.048 175.635 176.600 0.137 0.000 1.029 50 E CA 0.073 56.550 56.400 0.129 0.000 0.871 50 E CB 0.673 30.411 29.700 0.063 0.000 1.022 50 E HN 0.307 nan 8.360 nan 0.000 0.418 51 K N 3.147 123.676 120.400 0.217 0.000 2.508 51 K HA 0.234 4.553 4.320 -0.002 0.000 0.260 51 K C -1.131 175.544 176.600 0.125 0.000 0.949 51 K CA -0.849 55.508 56.287 0.117 0.000 0.834 51 K CB 2.055 34.566 32.500 0.018 0.000 1.365 51 K HN 0.454 nan 8.250 nan 0.000 0.437 52 E N 2.093 122.320 120.200 0.045 0.000 2.197 52 E HA 0.361 4.710 4.350 -0.002 0.000 0.281 52 E C -0.929 175.695 176.600 0.040 0.000 0.995 52 E CA -0.755 55.673 56.400 0.046 0.000 0.808 52 E CB 1.202 30.908 29.700 0.010 0.000 1.093 52 E HN 0.424 nan 8.360 nan 0.000 0.394 53 V N 1.309 121.288 119.914 0.108 0.000 3.160 53 V HA 0.606 4.725 4.120 -0.002 0.000 0.310 53 V C -0.769 175.395 176.094 0.118 0.000 1.181 53 V CA -1.268 61.088 62.300 0.093 0.000 1.047 53 V CB 1.802 33.699 31.823 0.124 0.000 1.068 53 V HN 0.722 nan 8.190 nan 0.000 0.441 54 R N 1.541 122.095 120.500 0.090 0.000 2.229 54 R HA 0.605 4.944 4.340 -0.002 0.000 0.332 54 R C 0.154 176.526 176.300 0.120 0.000 0.989 54 R CA 0.341 56.491 56.100 0.083 0.000 0.842 54 R CB 1.110 31.441 30.300 0.052 0.000 1.119 54 R HN 1.170 nan 8.270 nan 0.000 0.456 55 T N 0.750 115.385 114.554 0.135 0.000 2.880 55 T HA 0.185 4.533 4.350 -0.002 0.000 0.279 55 T C 1.566 176.356 174.700 0.150 0.000 0.990 55 T CA -0.814 61.397 62.100 0.185 0.000 0.938 55 T CB 0.487 69.489 68.868 0.223 0.000 1.206 55 T HN 0.799 nan 8.240 nan 0.000 0.573 56 W N 1.028 122.361 121.300 0.055 0.000 2.421 56 W HA 0.024 4.683 4.660 -0.001 0.000 0.270 56 W C 1.311 177.855 176.519 0.042 0.000 1.233 56 W CA 1.023 58.392 57.345 0.040 0.000 1.226 56 W CB -1.176 28.302 29.460 0.030 0.000 1.121 56 W HN 0.724 nan 8.180 nan 0.000 0.579 57 I N -1.320 118.814 120.570 -0.728 0.000 3.968 57 I HA 0.680 4.848 4.170 -0.002 0.000 0.328 57 I C 0.748 176.686 176.117 -0.298 0.000 1.290 57 I CA 0.536 61.430 61.300 -0.677 0.000 1.163 57 I CB -0.025 37.379 38.000 -0.993 0.000 1.024 57 I HN -0.020 nan 8.210 nan 0.000 0.413 58 G N 1.444 110.141 108.800 -0.171 0.000 2.359 58 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.303 58 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.303 58 G C -1.626 173.259 174.900 -0.025 0.000 1.293 58 G CA -1.020 44.032 45.100 -0.079 0.000 0.964 58 G HN 0.194 nan 8.290 nan 0.000 0.531 59 N N 1.389 120.081 118.700 -0.014 0.000 2.447 59 N HA 0.459 5.198 4.740 -0.002 0.000 0.263 59 N C 0.016 175.521 175.510 -0.008 0.000 1.226 59 N CA 0.343 53.398 53.050 0.009 0.000 0.906 59 N CB 0.724 39.208 38.487 -0.005 0.000 1.060 59 N HN 0.495 nan 8.380 nan 0.000 0.468 60 K N 1.932 122.348 120.400 0.027 0.000 2.482 60 K HA 0.434 4.753 4.320 -0.002 0.000 0.257 60 K C -0.511 176.003 176.600 -0.143 0.000 0.969 60 K CA -0.703 55.523 56.287 -0.102 0.000 0.842 60 K CB 2.559 35.005 32.500 -0.091 0.000 1.359 60 K HN 0.421 nan 8.250 nan 0.000 0.441 61 R N 1.430 121.720 120.500 -0.348 0.000 2.338 61 R HA 0.514 4.853 4.340 -0.002 0.000 0.317 61 R C -0.717 175.320 176.300 -0.439 0.000 0.968 61 R CA -0.431 55.543 56.100 -0.209 0.000 0.849 61 R CB 0.647 30.872 30.300 -0.125 0.000 1.128 61 R HN 0.338 nan 8.270 nan 0.000 0.448 62 F N 0.195 120.260 119.950 0.192 0.000 2.620 62 F HA 0.341 4.868 4.527 0.000 0.000 0.320 62 F C 0.382 176.225 175.800 0.071 0.000 1.069 62 F CA -1.151 56.896 58.000 0.078 0.000 0.953 62 F CB 1.460 40.441 39.000 -0.031 0.000 1.322 62 F HN 0.276 nan 8.300 nan 0.000 0.479 63 N N 1.133 119.889 118.700 0.094 0.000 2.488 63 N HA 0.262 5.001 4.740 -0.002 0.000 0.274 63 N C -1.477 173.931 175.510 -0.170 0.000 1.111 63 N CA 0.016 53.092 53.050 0.043 0.000 0.974 63 N CB 0.857 39.353 38.487 0.015 0.000 1.089 63 N HN 0.442 nan 8.380 nan 0.000 0.465 64 Y N 0.232 120.574 120.300 0.071 0.000 2.576 64 Y HA 0.380 4.929 4.550 -0.002 0.000 0.346 64 Y C 0.012 175.927 175.900 0.025 0.000 1.018 64 Y CA -1.111 57.018 58.100 0.049 0.000 1.050 64 Y CB 1.318 39.807 38.460 0.049 0.000 1.280 64 Y HN 0.292 nan 8.280 nan 0.000 0.474 65 L N 2.852 124.174 121.223 0.166 0.000 2.326 65 L HA 0.436 4.775 4.340 -0.002 0.000 0.278 65 L C -0.364 176.555 176.870 0.081 0.000 1.092 65 L CA -0.368 54.522 54.840 0.083 0.000 0.810 65 L CB 0.517 42.602 42.059 0.043 0.000 1.153 65 L HN 0.529 nan 8.230 nan 0.000 0.439 66 N N 4.497 123.222 118.700 0.040 0.000 2.895 66 N HA 0.041 4.780 4.740 -0.002 0.000 0.277 66 N C 0.589 176.092 175.510 -0.012 0.000 1.185 66 N CA 0.048 53.109 53.050 0.018 0.000 1.106 66 N CB 0.421 38.912 38.487 0.005 0.000 1.422 66 N HN 0.740 nan 8.380 nan 0.000 0.521 67 E N 0.890 121.088 120.200 -0.004 0.000 2.169 67 E HA -0.252 4.097 4.350 -0.002 0.000 0.202 67 E C 0.559 177.124 176.600 -0.059 0.000 1.016 67 E CA 1.448 57.831 56.400 -0.029 0.000 0.817 67 E CB 0.166 29.865 29.700 -0.002 0.000 0.736 67 E HN 0.538 nan 8.360 nan 0.000 0.462 68 E N 0.189 120.363 120.200 -0.042 0.000 2.482 68 E HA -0.096 4.252 4.350 -0.002 0.000 0.196 68 E C 1.483 178.042 176.600 -0.068 0.000 1.047 68 E CA 0.323 56.693 56.400 -0.049 0.000 0.869 68 E CB 0.217 29.901 29.700 -0.027 0.000 0.836 68 E HN 0.137 nan 8.360 nan 0.000 0.520 69 E N -0.041 120.115 120.200 -0.072 0.000 2.435 69 E HA 0.039 4.388 4.350 -0.002 0.000 0.195 69 E C 0.333 176.856 176.600 -0.128 0.000 1.029 69 E CA 0.327 56.679 56.400 -0.079 0.000 0.865 69 E CB 0.316 29.981 29.700 -0.058 0.000 0.833 69 E HN 0.323 nan 8.360 nan 0.000 0.510 70 I N 1.248 121.707 120.570 -0.186 0.000 2.385 70 I HA 0.136 4.305 4.170 -0.002 0.000 0.294 70 I C -0.330 175.552 176.117 -0.392 0.000 0.988 70 I CA -0.653 60.457 61.300 -0.317 0.000 1.265 70 I CB 1.713 39.464 38.000 -0.414 0.000 1.388 70 I HN -0.347 nan 8.210 nan 0.000 0.480 71 V N 6.697 126.366 119.914 -0.408 0.000 2.483 71 V HA 0.366 4.485 4.120 -0.002 0.000 0.297 71 V C -0.462 175.405 176.094 -0.377 0.000 1.027 71 V CA -0.599 61.499 62.300 -0.336 0.000 0.855 71 V CB 1.373 33.081 31.823 -0.192 0.000 0.995 71 V HN 0.341 nan 8.190 nan 0.000 0.424 72 F N 3.467 123.338 119.950 -0.131 0.000 2.385 72 F HA 0.611 5.137 4.527 -0.002 0.000 0.336 72 F C 0.381 176.064 175.800 -0.195 0.000 1.100 72 F CA -0.760 57.153 58.000 -0.145 0.000 1.116 72 F CB 1.729 40.646 39.000 -0.138 0.000 1.166 72 F HN 0.168 nan 8.300 nan 0.000 0.511 73 V N 4.748 124.690 119.914 0.046 0.000 2.454 73 V HA 0.260 4.379 4.120 -0.002 0.000 0.267 73 V C -2.397 173.676 176.094 -0.034 0.000 0.993 73 V CA -1.527 60.731 62.300 -0.071 0.000 0.836 73 V CB 1.103 32.880 31.823 -0.076 0.000 1.055 73 V HN 0.508 nan 8.190 nan 0.000 0.452 74 P HA 0.367 nan 4.420 nan 0.000 0.280 74 P C -0.582 176.741 177.300 0.038 0.000 1.244 74 P CA -0.273 62.830 63.100 0.004 0.000 0.784 74 P CB 1.734 33.427 31.700 -0.011 0.000 0.913 75 I N 3.950 124.561 120.570 0.069 0.000 2.337 75 I HA 0.100 4.269 4.170 -0.002 0.000 0.291 75 I C 0.897 177.078 176.117 0.107 0.000 1.046 75 I CA -0.213 61.141 61.300 0.091 0.000 1.324 75 I CB -0.052 38.000 38.000 0.087 0.000 1.409 75 I HN 0.144 nan 8.210 nan 0.000 0.494 76 L N 7.144 128.450 121.223 0.138 0.000 2.453 76 L HA 0.195 4.533 4.340 -0.002 0.000 0.272 76 L C 1.253 178.197 176.870 0.123 0.000 1.182 76 L CA 0.070 54.989 54.840 0.132 0.000 0.858 76 L CB 0.145 42.295 42.059 0.150 0.000 1.120 76 L HN 0.644 nan 8.230 nan 0.000 0.474 77 R N 2.001 122.579 120.500 0.130 0.000 2.225 77 R HA 0.132 4.471 4.340 -0.002 0.000 0.194 77 R C 2.103 178.547 176.300 0.240 0.000 0.957 77 R CA 0.704 56.894 56.100 0.151 0.000 1.042 77 R CB -0.086 30.316 30.300 0.169 0.000 1.004 77 R HN 0.818 nan 8.270 nan 0.000 0.509 78 A N 1.416 124.337 122.820 0.168 0.000 1.917 78 A HA -0.136 4.183 4.320 -0.002 0.000 0.219 78 A C 2.358 179.914 177.584 -0.046 0.000 1.182 78 A CA 1.888 53.956 52.037 0.052 0.000 0.633 78 A CB -1.361 17.623 19.000 -0.028 0.000 0.819 78 A HN 0.433 nan 8.150 nan 0.000 0.448 79 G N -0.562 108.242 108.800 0.007 0.000 2.485 79 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.221 79 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.221 79 G C 1.360 176.263 174.900 0.006 0.000 1.115 79 G CA 1.204 46.307 45.100 0.005 0.000 0.751 79 G HN 0.423 nan 8.290 nan 0.000 0.567 80 L N 1.882 123.140 121.223 0.058 0.000 2.191 80 L HA -0.025 4.314 4.340 -0.002 0.000 0.212 80 L C 3.046 179.967 176.870 0.084 0.000 1.103 80 L CA 1.920 56.809 54.840 0.082 0.000 0.769 80 L CB -0.352 41.756 42.059 0.082 0.000 0.908 80 L HN 0.368 nan 8.230 nan 0.000 0.438 81 S N -2.141 113.572 115.700 0.022 0.000 2.507 81 S HA -0.097 4.372 4.470 -0.002 0.000 0.235 81 S C 1.579 176.167 174.600 -0.020 0.000 0.988 81 S CA 0.645 58.815 58.200 -0.050 0.000 0.944 81 S CB -0.573 62.479 63.200 -0.247 0.000 0.762 81 S HN 0.306 nan 8.310 nan 0.000 0.526 82 F N 0.355 120.301 119.950 -0.006 0.000 2.678 82 F HA 0.448 4.974 4.527 -0.001 0.000 0.291 82 F C 1.681 177.389 175.800 -0.152 0.000 1.123 82 F CA -1.358 56.598 58.000 -0.073 0.000 1.395 82 F CB -0.824 38.119 39.000 -0.095 0.000 1.121 82 F HN 0.183 nan 8.300 nan 0.000 0.592 83 L N 0.713 121.963 121.223 0.044 0.000 1.997 83 L HA -0.232 4.107 4.340 -0.002 0.000 0.216 83 L C 2.347 179.147 176.870 -0.117 0.000 1.074 83 L CA 2.034 56.820 54.840 -0.091 0.000 0.763 83 L CB -0.717 41.327 42.059 -0.025 0.000 0.890 83 L HN 0.012 nan 8.230 nan 0.000 0.434 84 E N -0.491 119.696 120.200 -0.020 0.000 2.110 84 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 84 E C 2.101 178.685 176.600 -0.026 0.000 0.988 84 E CA 1.183 57.579 56.400 -0.008 0.000 0.804 84 E CB -0.669 29.055 29.700 0.039 0.000 0.745 84 E HN 0.659 nan 8.360 nan 0.000 0.458 85 G N 1.106 109.905 108.800 -0.001 0.000 2.418 85 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.217 85 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.217 85 G C 1.739 176.510 174.900 -0.214 0.000 1.158 85 G CA 1.194 46.311 45.100 0.029 0.000 0.771 85 G HN 0.387 nan 8.290 nan 0.000 0.545 86 A N 0.581 123.170 122.820 -0.384 0.000 1.898 86 A HA 0.163 4.482 4.320 -0.002 0.000 0.216 86 A C 2.355 179.595 177.584 -0.573 0.000 1.181 86 A CA 1.007 52.599 52.037 -0.743 0.000 0.620 86 A CB -0.387 17.728 19.000 -1.475 0.000 0.819 86 A HN 0.334 nan 8.150 nan 0.000 0.442 87 L N -0.541 120.462 121.223 -0.366 0.000 2.362 87 L HA -0.206 4.133 4.340 -0.002 0.000 0.219 87 L C 2.662 179.484 176.870 -0.080 0.000 1.134 87 L CA 0.907 55.693 54.840 -0.089 0.000 0.807 87 L CB -0.429 41.613 42.059 -0.028 0.000 0.927 87 L HN 0.528 nan 8.230 nan 0.000 0.447 88 Q N -0.823 118.876 119.800 -0.168 0.000 2.172 88 Q HA -0.112 4.227 4.340 -0.002 0.000 0.200 88 Q C 2.293 178.110 176.000 -0.305 0.000 0.964 88 Q CA 1.095 56.817 55.803 -0.134 0.000 0.855 88 Q CB 0.083 28.845 28.738 0.040 0.000 0.918 88 Q HN 0.400 nan 8.270 nan 0.000 0.444 89 V N -0.069 119.505 119.914 -0.566 0.000 2.488 89 V HA -0.057 4.062 4.120 -0.002 0.000 0.246 89 V C 0.927 176.949 176.094 -0.120 0.000 1.046 89 V CA 0.902 62.922 62.300 -0.467 0.000 1.053 89 V CB 0.393 31.900 31.823 -0.526 0.000 0.679 89 V HN 0.019 nan 8.190 nan 0.000 0.458 90 V N 0.778 120.689 119.914 -0.005 0.000 2.465 90 V HA 0.266 4.384 4.120 -0.002 0.000 0.263 90 V C -1.945 174.209 176.094 0.101 0.000 0.981 90 V CA -0.842 61.499 62.300 0.070 0.000 0.838 90 V CB 1.186 33.064 31.823 0.092 0.000 1.068 90 V HN 0.267 nan 8.190 nan 0.000 0.458 91 P HA -0.088 nan 4.420 nan 0.000 0.216 91 P C 0.918 178.251 177.300 0.055 0.000 1.150 91 P CA 1.303 64.432 63.100 0.049 0.000 0.843 91 P CB 0.200 31.921 31.700 0.035 0.000 0.787 92 N N -1.061 117.664 118.700 0.041 0.000 2.279 92 N HA 0.208 4.947 4.740 -0.002 0.000 0.226 92 N C 0.193 175.711 175.510 0.012 0.000 1.126 92 N CA -0.084 52.983 53.050 0.029 0.000 0.846 92 N CB 0.251 38.748 38.487 0.017 0.000 1.050 92 N HN 0.053 nan 8.380 nan 0.000 0.502 93 A N 0.938 123.770 122.820 0.019 0.000 2.386 93 A HA 0.250 4.568 4.320 -0.002 0.000 0.248 93 A C 0.686 178.258 177.584 -0.020 0.000 1.082 93 A CA -0.076 51.925 52.037 -0.060 0.000 0.789 93 A CB 0.819 19.719 19.000 -0.167 0.000 1.025 93 A HN -0.041 nan 8.150 nan 0.000 0.490 94 K N 0.013 120.369 120.400 -0.072 0.000 2.107 94 K HA 0.542 4.860 4.320 -0.002 0.000 0.251 94 K C -0.695 175.886 176.600 -0.032 0.000 1.012 94 K CA -0.332 55.937 56.287 -0.030 0.000 0.920 94 K CB 1.155 33.627 32.500 -0.046 0.000 1.033 94 K HN 0.361 nan 8.250 nan 0.000 0.478 95 V N 0.321 120.225 119.914 -0.017 0.000 2.577 95 V HA 0.501 4.620 4.120 -0.002 0.000 0.303 95 V C 0.241 176.181 176.094 -0.256 0.000 1.042 95 V CA -1.076 61.138 62.300 -0.145 0.000 0.872 95 V CB 1.941 33.659 31.823 -0.174 0.000 0.998 95 V HN 0.860 nan 8.190 nan 0.000 0.423 96 G N 2.740 111.320 108.800 -0.367 0.000 2.420 96 G HA2 0.771 4.730 3.960 -0.002 0.000 0.331 96 G HA3 0.771 4.730 3.960 -0.002 0.000 0.331 96 G C -1.490 173.121 174.900 -0.481 0.000 1.168 96 G CA -0.410 44.541 45.100 -0.249 0.000 0.936 96 G HN 0.374 nan 8.290 nan 0.000 0.479 97 F N 0.245 120.180 119.950 -0.024 0.000 2.507 97 F HA 0.549 5.075 4.527 -0.002 0.000 0.325 97 F C -0.029 175.753 175.800 -0.030 0.000 1.116 97 F CA -0.881 57.129 58.000 0.017 0.000 0.930 97 F CB 2.341 41.401 39.000 0.099 0.000 1.146 97 F HN 0.054 nan 8.300 nan 0.000 0.447 98 L N 2.887 124.217 121.223 0.178 0.000 2.372 98 L HA 0.563 4.902 4.340 -0.002 0.000 0.273 98 L C 0.273 177.273 176.870 0.218 0.000 0.989 98 L CA -0.765 54.152 54.840 0.129 0.000 0.841 98 L CB 1.866 43.959 42.059 0.056 0.000 1.225 98 L HN 0.855 nan 8.230 nan 0.000 0.414 99 G N 5.350 114.335 108.800 0.308 0.000 2.530 99 G HA2 0.584 4.543 3.960 -0.002 0.000 0.313 99 G HA3 0.584 4.543 3.960 -0.002 0.000 0.313 99 G C -0.323 174.746 174.900 0.281 0.000 0.971 99 G CA -0.118 45.185 45.100 0.339 0.000 1.237 99 G HN 0.426 nan 8.290 nan 0.000 0.446 100 I N 1.014 121.714 120.570 0.216 0.000 2.693 100 I HA 0.593 4.761 4.170 -0.002 0.000 0.303 100 I C -0.090 176.158 176.117 0.218 0.000 1.025 100 I CA -1.024 60.382 61.300 0.177 0.000 1.086 100 I CB 2.761 40.814 38.000 0.089 0.000 1.268 100 I HN 0.265 nan 8.210 nan 0.000 0.440 101 K N 3.956 124.497 120.400 0.234 0.000 2.535 101 K HA 0.424 4.743 4.320 -0.002 0.000 0.251 101 K C -1.239 175.476 176.600 0.193 0.000 0.942 101 K CA -0.792 55.655 56.287 0.267 0.000 0.798 101 K CB 2.405 35.193 32.500 0.480 0.000 1.267 101 K HN 0.573 nan 8.250 nan 0.000 0.434 102 R N 3.077 123.644 120.500 0.111 0.000 2.297 102 R HA 0.172 4.511 4.340 -0.002 0.000 0.308 102 R C -0.504 175.865 176.300 0.114 0.000 1.029 102 R CA -0.540 55.584 56.100 0.040 0.000 0.929 102 R CB 0.784 31.073 30.300 -0.018 0.000 1.046 102 R HN 0.588 nan 8.270 nan 0.000 0.461 103 N N 3.375 122.162 118.700 0.146 0.000 2.420 103 N HA -0.051 4.688 4.740 -0.002 0.000 0.262 103 N C -0.186 175.384 175.510 0.101 0.000 1.144 103 N CA 0.151 53.319 53.050 0.196 0.000 0.952 103 N CB 1.104 39.769 38.487 0.298 0.000 1.081 103 N HN 0.608 nan 8.380 nan 0.000 0.480 104 E N 2.364 122.620 120.200 0.093 0.000 2.526 104 E HA -0.057 4.292 4.350 -0.002 0.000 0.198 104 E C 0.286 176.933 176.600 0.078 0.000 1.091 104 E CA 0.471 56.917 56.400 0.078 0.000 0.880 104 E CB 0.426 30.184 29.700 0.097 0.000 0.873 104 E HN 0.648 nan 8.360 nan 0.000 0.527 105 E N -0.655 119.590 120.200 0.076 0.000 2.228 105 E HA -0.002 4.347 4.350 -0.002 0.000 0.197 105 E C 1.927 178.562 176.600 0.058 0.000 0.909 105 E CA 1.213 57.652 56.400 0.066 0.000 0.911 105 E CB 0.145 29.883 29.700 0.063 0.000 0.887 105 E HN 0.295 nan 8.360 nan 0.000 0.481 106 T N -1.575 113.017 114.554 0.063 0.000 3.015 106 T HA 0.196 4.545 4.350 -0.002 0.000 0.250 106 T C 1.202 175.920 174.700 0.029 0.000 1.057 106 T CA -0.013 62.117 62.100 0.050 0.000 1.066 106 T CB 0.211 69.119 68.868 0.067 0.000 0.959 106 T HN 0.138 nan 8.240 nan 0.000 0.488 107 L N 0.331 121.568 121.223 0.024 0.000 4.140 107 L HA -0.142 4.197 4.340 -0.002 0.000 0.406 107 L C -0.532 176.310 176.870 -0.047 0.000 1.175 107 L CA 0.264 55.097 54.840 -0.011 0.000 0.939 107 L CB -2.183 39.869 42.059 -0.011 0.000 2.105 107 L HN 0.498 nan 8.230 nan 0.000 0.803 108 E N -0.300 119.861 120.200 -0.065 0.000 2.214 108 E HA 0.629 4.978 4.350 -0.002 0.000 0.274 108 E C -0.160 176.172 176.600 -0.446 0.000 0.977 108 E CA -0.528 55.762 56.400 -0.183 0.000 0.827 108 E CB 1.808 31.439 29.700 -0.116 0.000 1.130 108 E HN 0.089 nan 8.360 nan 0.000 0.394 109 S N 0.946 116.360 115.700 -0.477 0.000 2.549 109 S HA 0.444 4.913 4.470 -0.002 0.000 0.297 109 S C -1.040 173.142 174.600 -0.698 0.000 1.115 109 S CA -0.761 57.137 58.200 -0.504 0.000 1.059 109 S CB 0.543 63.627 63.200 -0.195 0.000 1.046 109 S HN 0.385 nan 8.310 nan 0.000 0.506 110 H N 0.124 119.132 119.070 -0.104 0.000 2.806 110 H HA 0.506 5.061 4.556 -0.002 0.000 0.367 110 H C -0.881 174.256 175.328 -0.318 0.000 1.136 110 H CA -0.639 55.267 56.048 -0.238 0.000 1.178 110 H CB 0.871 30.410 29.762 -0.372 0.000 1.718 110 H HN 0.397 nan 8.280 nan 0.000 0.540 111 I N 3.016 123.497 120.570 -0.147 0.000 2.325 111 I HA 0.040 4.209 4.170 -0.002 0.000 0.291 111 I C -0.198 175.836 176.117 -0.137 0.000 1.019 111 I CA -0.064 61.185 61.300 -0.085 0.000 1.302 111 I CB 0.640 38.634 38.000 -0.011 0.000 1.401 111 I HN 0.704 nan 8.210 nan 0.000 0.485 112 Y N 5.353 125.737 120.300 0.140 0.000 2.535 112 Y HA 0.137 4.686 4.550 -0.002 0.000 0.266 112 Y C 0.020 176.045 175.900 0.208 0.000 1.088 112 Y CA -0.088 58.096 58.100 0.139 0.000 1.285 112 Y CB 0.362 38.892 38.460 0.117 0.000 1.166 112 Y HN 0.472 nan 8.280 nan 0.000 0.525 113 Y N -0.036 120.380 120.300 0.193 0.000 2.361 113 Y HA 0.584 5.133 4.550 -0.002 0.000 0.328 113 Y C -1.038 174.927 175.900 0.109 0.000 1.044 113 Y CA -1.547 56.630 58.100 0.129 0.000 1.085 113 Y CB 1.801 40.330 38.460 0.115 0.000 1.194 113 Y HN -0.260 nan 8.280 nan 0.000 0.438 114 S N 5.706 121.219 115.700 -0.311 0.000 2.647 114 S HA 0.710 5.179 4.470 -0.002 0.000 0.300 114 S C -1.329 173.020 174.600 -0.418 0.000 1.129 114 S CA -0.613 57.417 58.200 -0.284 0.000 1.029 114 S CB 0.732 63.878 63.200 -0.090 0.000 1.007 114 S HN 0.709 nan 8.310 nan 0.000 0.484 115 R N 4.473 124.770 120.500 -0.339 0.000 2.754 115 R HA 0.459 4.798 4.340 -0.002 0.000 0.255 115 R C -1.712 174.594 176.300 0.009 0.000 1.723 115 R CA -0.076 55.908 56.100 -0.195 0.000 1.596 115 R CB 0.102 30.228 30.300 -0.290 0.000 1.424 115 R HN 0.621 nan 8.270 nan 0.000 0.662 116 L N 3.595 124.805 121.223 -0.021 0.000 2.309 116 L HA 0.685 5.024 4.340 -0.002 0.000 0.282 116 L C -1.500 175.369 176.870 -0.002 0.000 1.036 116 L CA -1.798 53.018 54.840 -0.040 0.000 0.806 116 L CB 1.411 43.366 42.059 -0.174 0.000 1.220 116 L HN 0.361 nan 8.230 nan 0.000 0.429 117 P HA 0.109 nan 4.420 nan 0.000 0.282 117 P C -0.835 176.479 177.300 0.024 0.000 1.287 117 P CA -0.717 62.396 63.100 0.023 0.000 0.792 117 P CB 0.669 32.379 31.700 0.017 0.000 1.163 118 E N 0.077 120.307 120.200 0.050 0.000 2.493 118 E HA 0.011 4.360 4.350 -0.002 0.000 0.255 118 E C 0.292 176.916 176.600 0.040 0.000 0.999 118 E CA 0.002 56.452 56.400 0.083 0.000 0.934 118 E CB -0.078 29.653 29.700 0.052 0.000 0.940 118 E HN 0.322 nan 8.360 nan 0.000 0.473 119 L N 4.400 125.668 121.223 0.075 0.000 2.616 119 L HA 0.142 4.481 4.340 -0.002 0.000 0.229 119 L C 1.142 178.035 176.870 0.037 0.000 1.110 119 L CA -0.252 54.589 54.840 0.001 0.000 0.884 119 L CB -0.114 41.895 42.059 -0.084 0.000 1.115 119 L HN 0.473 nan 8.230 nan 0.000 0.481 120 K N 1.746 122.191 120.400 0.075 0.000 2.437 120 K HA 0.039 4.358 4.320 -0.002 0.000 0.277 120 K C 1.115 177.725 176.600 0.017 0.000 1.073 120 K CA 0.996 57.311 56.287 0.047 0.000 1.105 120 K CB 0.069 32.592 32.500 0.038 0.000 0.881 120 K HN 0.280 nan 8.250 nan 0.000 0.475 121 G N 3.301 112.107 108.800 0.010 0.000 2.184 121 G HA2 -0.293 3.665 3.960 -0.002 0.000 0.264 121 G HA3 -0.293 3.665 3.960 -0.002 0.000 0.264 121 G C -0.157 174.734 174.900 -0.016 0.000 0.975 121 G CA 0.545 45.644 45.100 -0.002 0.000 0.642 121 G HN 0.616 nan 8.290 nan 0.000 0.536 122 K N -0.392 119.993 120.400 -0.025 0.000 2.168 122 K HA 0.679 4.998 4.320 -0.002 0.000 0.239 122 K C 0.264 176.826 176.600 -0.063 0.000 0.999 122 K CA -0.942 55.315 56.287 -0.050 0.000 0.900 122 K CB 1.393 33.854 32.500 -0.065 0.000 1.111 122 K HN 0.134 nan 8.250 nan 0.000 0.452 123 I N 2.526 123.042 120.570 -0.090 0.000 2.291 123 I HA 0.089 4.258 4.170 -0.002 0.000 0.292 123 I C -0.418 175.613 176.117 -0.143 0.000 1.064 123 I CA -0.700 60.541 61.300 -0.098 0.000 1.269 123 I CB 0.995 38.934 38.000 -0.101 0.000 1.418 123 I HN 0.127 nan 8.210 nan 0.000 0.485 124 V N 7.812 127.659 119.914 -0.111 0.000 2.432 124 V HA 0.218 4.337 4.120 -0.002 0.000 0.275 124 V C 0.207 176.245 176.094 -0.094 0.000 1.043 124 V CA -0.490 61.736 62.300 -0.124 0.000 0.925 124 V CB 1.649 33.412 31.823 -0.100 0.000 0.985 124 V HN 0.375 nan 8.190 nan 0.000 0.466 125 V N 6.370 126.223 119.914 -0.101 0.000 2.326 125 V HA 0.395 4.513 4.120 -0.002 0.000 0.281 125 V C -0.038 176.104 176.094 0.079 0.000 1.015 125 V CA -0.559 61.746 62.300 0.009 0.000 0.823 125 V CB 1.352 33.223 31.823 0.079 0.000 1.009 125 V HN 0.581 nan 8.190 nan 0.000 0.436 126 I N 6.050 126.636 120.570 0.027 0.000 2.474 126 I HA 0.350 4.519 4.170 -0.002 0.000 0.287 126 I C 0.016 176.136 176.117 0.005 0.000 1.048 126 I CA -0.111 61.198 61.300 0.015 0.000 1.383 126 I CB 1.074 39.073 38.000 -0.002 0.000 1.412 126 I HN 0.399 nan 8.210 nan 0.000 0.531 127 L N 5.546 126.799 121.223 0.050 0.000 2.333 127 L HA 0.590 4.929 4.340 -0.002 0.000 0.280 127 L C -0.826 176.150 176.870 0.178 0.000 1.004 127 L CA -0.455 54.457 54.840 0.120 0.000 0.820 127 L CB 1.840 43.990 42.059 0.151 0.000 1.247 127 L HN 0.472 nan 8.230 nan 0.000 0.416 128 D N 3.228 123.794 120.400 0.278 0.000 2.521 128 D HA 0.199 4.837 4.640 -0.002 0.000 0.195 128 D C -2.245 174.295 176.300 0.400 0.000 1.286 128 D CA -0.863 53.289 54.000 0.253 0.000 0.854 128 D CB 2.487 43.437 40.800 0.250 0.000 1.723 128 D HN 0.032 nan 8.370 nan 0.000 0.550 129 P HA -0.141 nan 4.420 nan 0.000 0.219 129 P C 0.212 177.664 177.300 0.254 0.000 1.161 129 P CA 1.663 64.868 63.100 0.174 0.000 0.909 129 P CB 0.195 31.804 31.700 -0.152 0.000 0.793 130 M N -1.753 117.936 119.600 0.149 0.000 2.528 130 M HA 0.394 4.873 4.480 -0.002 0.000 0.321 130 M C -0.733 175.544 176.300 -0.038 0.000 1.153 130 M CA -0.927 54.413 55.300 0.066 0.000 0.951 130 M CB 2.317 34.921 32.600 0.007 0.000 1.705 130 M HN -0.311 nan 8.290 nan 0.000 0.451 131 L N 2.450 123.570 121.223 -0.172 0.000 2.433 131 L HA 0.607 4.946 4.340 -0.002 0.000 0.256 131 L C -0.088 176.687 176.870 -0.159 0.000 1.063 131 L CA 0.124 54.776 54.840 -0.313 0.000 0.922 131 L CB 0.335 41.992 42.059 -0.669 0.000 1.238 131 L HN 0.869 nan 8.230 nan 0.000 0.466 132 A N 2.025 124.777 122.820 -0.113 0.000 2.353 132 A HA 0.111 4.430 4.320 -0.002 0.000 0.218 132 A C 1.700 179.243 177.584 -0.068 0.000 1.760 132 A CA 1.171 53.159 52.037 -0.083 0.000 0.638 132 A CB -0.779 18.160 19.000 -0.101 0.000 1.280 132 A HN 0.675 nan 8.150 nan 0.000 0.511 133 T N -3.558 110.957 114.554 -0.067 0.000 3.085 133 T HA 0.348 4.697 4.350 -0.002 0.000 0.263 133 T C 1.414 176.091 174.700 -0.038 0.000 1.127 133 T CA 1.372 63.445 62.100 -0.046 0.000 1.103 133 T CB -0.099 68.742 68.868 -0.045 0.000 0.921 133 T HN 2.088 nan 8.240 nan 0.000 0.510 134 G N 0.106 108.875 108.800 -0.052 0.000 2.179 134 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.260 134 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.260 134 G C 1.147 176.040 174.900 -0.011 0.000 0.977 134 G CA 0.155 45.235 45.100 -0.033 0.000 0.641 134 G HN 0.925 nan 8.290 nan 0.000 0.533 135 G N -0.049 108.734 108.800 -0.029 0.000 2.459 135 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.217 135 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.217 135 G C 1.666 176.544 174.900 -0.037 0.000 1.183 135 G CA 2.375 47.454 45.100 -0.035 0.000 0.776 135 G HN 0.669 nan 8.290 nan 0.000 0.552 136 T N 0.900 115.429 114.554 -0.042 0.000 2.788 136 T HA -0.118 4.230 4.350 -0.002 0.000 0.268 136 T C 2.218 176.912 174.700 -0.010 0.000 1.044 136 T CA 1.228 63.312 62.100 -0.026 0.000 1.139 136 T CB -0.188 68.675 68.868 -0.007 0.000 0.867 136 T HN 0.131 nan 8.240 nan 0.000 0.454 137 L N 1.114 122.335 121.223 -0.004 0.000 2.156 137 L HA 0.103 4.442 4.340 -0.002 0.000 0.208 137 L C 2.316 179.147 176.870 -0.064 0.000 1.095 137 L CA 1.711 56.548 54.840 -0.005 0.000 0.770 137 L CB -0.560 41.512 42.059 0.021 0.000 0.914 137 L HN 0.246 nan 8.230 nan 0.000 0.439 138 E N -0.856 119.341 120.200 -0.005 0.000 2.028 138 E HA -0.183 4.166 4.350 -0.002 0.000 0.191 138 E C 2.049 178.650 176.600 0.002 0.000 0.988 138 E CA 1.816 58.257 56.400 0.068 0.000 0.799 138 E CB -0.044 29.779 29.700 0.205 0.000 0.755 138 E HN 0.360 nan 8.360 nan 0.000 0.447 139 V N 1.516 121.432 119.914 0.003 0.000 2.332 139 V HA -0.306 3.813 4.120 -0.002 0.000 0.248 139 V C 2.502 178.575 176.094 -0.035 0.000 1.055 139 V CA 1.911 64.206 62.300 -0.007 0.000 1.038 139 V CB -1.011 30.795 31.823 -0.029 0.000 0.651 139 V HN 0.450 nan 8.190 nan 0.000 0.450 140 A N -0.034 122.753 122.820 -0.054 0.000 1.883 140 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 140 A C 2.244 179.756 177.584 -0.120 0.000 1.186 140 A CA 2.041 54.039 52.037 -0.065 0.000 0.624 140 A CB -0.605 18.367 19.000 -0.046 0.000 0.822 140 A HN 0.502 nan 8.150 nan 0.000 0.444 141 L N -1.289 119.796 121.223 -0.229 0.000 2.017 141 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 141 L C 2.782 179.507 176.870 -0.242 0.000 1.073 141 L CA 1.773 56.391 54.840 -0.371 0.000 0.745 141 L CB -0.527 40.995 42.059 -0.894 0.000 0.894 141 L HN 0.452 nan 8.230 nan 0.000 0.432 142 R N 0.328 120.742 120.500 -0.142 0.000 2.119 142 R HA -0.265 4.073 4.340 -0.002 0.000 0.246 142 R C 2.188 178.511 176.300 0.039 0.000 1.146 142 R CA 2.180 58.308 56.100 0.046 0.000 0.962 142 R CB -0.128 30.231 30.300 0.099 0.000 0.863 142 R HN 0.399 nan 8.270 nan 0.000 0.442 143 E N -0.458 119.748 120.200 0.011 0.000 2.318 143 E HA -0.044 4.305 4.350 -0.002 0.000 0.193 143 E C 1.764 178.398 176.600 0.056 0.000 0.998 143 E CA 0.336 56.762 56.400 0.044 0.000 0.859 143 E CB 0.175 29.891 29.700 0.027 0.000 0.812 143 E HN 0.418 nan 8.360 nan 0.000 0.492 144 I N 0.440 120.996 120.570 -0.025 0.000 2.339 144 I HA -0.176 3.993 4.170 -0.002 0.000 0.245 144 I C 1.865 177.993 176.117 0.018 0.000 1.096 144 I CA 0.184 61.440 61.300 -0.074 0.000 1.408 144 I CB -0.052 37.872 38.000 -0.126 0.000 1.092 144 I HN 0.200 nan 8.210 nan 0.000 0.423 145 L N 1.280 122.508 121.223 0.009 0.000 2.189 145 L HA -0.227 4.112 4.340 -0.002 0.000 0.214 145 L C 2.368 179.294 176.870 0.093 0.000 1.097 145 L CA 1.779 56.647 54.840 0.046 0.000 0.764 145 L CB -1.245 40.850 42.059 0.060 0.000 0.900 145 L HN 0.289 nan 8.230 nan 0.000 0.436 146 K N -0.822 119.655 120.400 0.127 0.000 2.063 146 K HA -0.204 4.115 4.320 -0.002 0.000 0.208 146 K C 1.717 178.369 176.600 0.087 0.000 1.048 146 K CA 1.414 57.763 56.287 0.103 0.000 0.928 146 K CB -0.302 32.254 32.500 0.094 0.000 0.713 146 K HN 0.382 nan 8.250 nan 0.000 0.442 147 H N 0.615 119.681 119.070 -0.006 0.000 2.568 147 H HA 0.073 4.627 4.556 -0.002 0.000 0.275 147 H C -0.119 175.204 175.328 -0.008 0.000 1.028 147 H CA 0.376 56.418 56.048 -0.009 0.000 1.173 147 H CB -0.280 29.472 29.762 -0.016 0.000 1.335 147 H HN 0.032 nan 8.280 nan 0.000 0.614 148 S N -0.077 115.682 115.700 0.098 0.000 3.572 148 S HA -0.119 4.349 4.470 -0.002 0.000 0.394 148 S C -2.421 172.208 174.600 0.048 0.000 0.923 148 S CA -0.103 58.130 58.200 0.056 0.000 1.291 148 S CB -1.069 62.150 63.200 0.032 0.000 0.914 148 S HN 0.389 nan 8.310 nan 0.000 0.545 149 P HA 0.207 nan 4.420 nan 0.000 0.272 149 P C 1.116 178.421 177.300 0.008 0.000 1.230 149 P CA -0.673 62.435 63.100 0.014 0.000 0.788 149 P CB 0.504 32.199 31.700 -0.009 0.000 0.949 150 L N 0.806 122.027 121.223 -0.004 0.000 2.131 150 L HA 0.158 4.496 4.340 -0.002 0.000 0.206 150 L C 0.499 177.369 176.870 -0.000 0.000 1.087 150 L CA 1.892 56.730 54.840 -0.003 0.000 0.767 150 L CB -0.496 41.556 42.059 -0.011 0.000 0.917 150 L HN 0.310 nan 8.230 nan 0.000 0.441 151 K N -1.418 118.978 120.400 -0.007 0.000 2.589 151 K HA 0.462 4.781 4.320 -0.002 0.000 0.265 151 K C -1.976 174.620 176.600 -0.007 0.000 0.935 151 K CA -0.650 55.637 56.287 0.001 0.000 0.850 151 K CB 1.875 34.378 32.500 0.005 0.000 1.372 151 K HN -0.278 nan 8.250 nan 0.000 0.420 152 V N 3.853 123.770 119.914 0.005 0.000 2.407 152 V HA 0.430 4.549 4.120 -0.002 0.000 0.291 152 V C -0.640 175.474 176.094 0.035 0.000 1.018 152 V CA -0.798 61.500 62.300 -0.004 0.000 0.842 152 V CB 1.446 33.252 31.823 -0.028 0.000 0.996 152 V HN 0.666 nan 8.190 nan 0.000 0.426 153 K N 2.186 122.617 120.400 0.052 0.000 2.156 153 K HA 0.793 5.112 4.320 -0.002 0.000 0.250 153 K C -0.470 176.193 176.600 0.106 0.000 0.955 153 K CA -0.519 55.855 56.287 0.146 0.000 0.855 153 K CB 2.078 34.675 32.500 0.161 0.000 1.101 153 K HN 0.615 nan 8.250 nan 0.000 0.434 154 S N 1.041 116.842 115.700 0.168 0.000 2.547 154 S HA 0.533 5.002 4.470 -0.002 0.000 0.281 154 S C -1.403 173.182 174.600 -0.024 0.000 1.118 154 S CA -0.768 57.450 58.200 0.030 0.000 0.947 154 S CB 1.196 64.448 63.200 0.086 0.000 1.053 154 S HN 0.413 nan 8.310 nan 0.000 0.482 155 V N 2.934 122.667 119.914 -0.302 0.000 2.656 155 V HA 0.788 4.907 4.120 -0.002 0.000 0.307 155 V C -1.274 174.485 176.094 -0.559 0.000 1.051 155 V CA -0.497 61.630 62.300 -0.289 0.000 0.893 155 V CB 1.686 33.368 31.823 -0.235 0.000 0.999 155 V HN 0.978 nan 8.190 nan 0.000 0.426 156 H N 2.884 122.016 119.070 0.104 0.000 2.930 156 H HA 0.685 5.240 4.556 -0.002 0.000 0.371 156 H C 0.639 176.056 175.328 0.150 0.000 1.169 156 H CA -0.080 56.076 56.048 0.179 0.000 1.157 156 H CB 2.465 32.308 29.762 0.136 0.000 1.789 156 H HN 0.813 nan 8.280 nan 0.000 0.547 157 A N 2.543 125.587 122.820 0.374 0.000 1.872 157 A HA 0.092 4.410 4.320 -0.002 0.000 0.214 157 A C 1.013 178.707 177.584 0.182 0.000 1.187 157 A CA 1.408 53.604 52.037 0.265 0.000 0.614 157 A CB -0.204 18.990 19.000 0.323 0.000 0.826 157 A HN 0.606 nan 8.150 nan 0.000 0.442 158 I N -5.936 114.739 120.570 0.175 0.000 3.074 158 I HA 0.832 5.000 4.170 -0.002 0.000 0.310 158 I C -0.639 175.521 176.117 0.072 0.000 1.153 158 I CA -1.166 60.197 61.300 0.105 0.000 0.993 158 I CB 2.324 40.365 38.000 0.068 0.000 1.237 158 I HN 0.227 nan 8.210 nan 0.000 0.443 159 A N 2.171 125.009 122.820 0.030 0.000 2.604 159 A HA 0.888 5.207 4.320 -0.002 0.000 0.295 159 A C -1.226 176.349 177.584 -0.015 0.000 1.067 159 A CA -0.367 51.654 52.037 -0.026 0.000 0.683 159 A CB 1.444 20.418 19.000 -0.044 0.000 1.281 159 A HN 1.359 nan 8.150 nan 0.000 0.407 160 A N 1.781 124.583 122.820 -0.031 0.000 2.312 160 A HA 0.773 5.092 4.320 -0.002 0.000 0.326 160 A C -1.971 175.603 177.584 -0.017 0.000 1.172 160 A CA -1.820 50.207 52.037 -0.016 0.000 0.821 160 A CB 0.517 19.508 19.000 -0.015 0.000 1.166 160 A HN 0.447 nan 8.150 nan 0.000 0.493 161 P HA -0.205 nan 4.420 nan 0.000 0.218 161 P C 1.071 178.365 177.300 -0.010 0.000 1.146 161 P CA 1.356 64.452 63.100 -0.007 0.000 0.813 161 P CB 0.288 31.986 31.700 -0.002 0.000 0.778 162 E N -0.550 119.644 120.200 -0.010 0.000 2.012 162 E HA -0.157 4.191 4.350 -0.002 0.000 0.197 162 E C 2.374 178.965 176.600 -0.015 0.000 1.007 162 E CA 1.949 58.342 56.400 -0.011 0.000 0.816 162 E CB -1.615 28.078 29.700 -0.010 0.000 0.762 162 E HN 0.257 nan 8.360 nan 0.000 0.451 163 G N 1.505 110.289 108.800 -0.026 0.000 2.422 163 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.218 163 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.218 163 G C 1.793 176.680 174.900 -0.022 0.000 1.146 163 G CA 0.648 45.728 45.100 -0.032 0.000 0.769 163 G HN 0.125 nan 8.290 nan 0.000 0.547 164 L N -0.173 121.035 121.223 -0.024 0.000 2.131 164 L HA -0.076 4.263 4.340 -0.002 0.000 0.210 164 L C 2.968 179.838 176.870 -0.000 0.000 1.092 164 L CA 0.843 55.676 54.840 -0.012 0.000 0.759 164 L CB -0.284 41.767 42.059 -0.013 0.000 0.903 164 L HN 0.091 nan 8.230 nan 0.000 0.435 165 K N 0.768 121.165 120.400 -0.004 0.000 1.965 165 K HA -0.177 4.141 4.320 -0.002 0.000 0.214 165 K C 2.110 178.709 176.600 -0.001 0.000 1.046 165 K CA 1.890 58.174 56.287 -0.004 0.000 0.944 165 K CB -0.532 31.964 32.500 -0.007 0.000 0.726 165 K HN 0.407 nan 8.250 nan 0.000 0.441 166 R N 0.904 121.404 120.500 0.001 0.000 2.096 166 R HA -0.095 4.244 4.340 -0.002 0.000 0.240 166 R C 2.221 178.538 176.300 0.028 0.000 1.139 166 R CA 1.566 57.667 56.100 0.001 0.000 0.952 166 R CB -0.768 29.535 30.300 0.005 0.000 0.854 166 R HN 0.056 nan 8.270 nan 0.000 0.436 167 I N 1.718 122.333 120.570 0.075 0.000 2.208 167 I HA -0.227 3.942 4.170 -0.002 0.000 0.245 167 I C 2.435 178.644 176.117 0.153 0.000 1.097 167 I CA 1.628 63.034 61.300 0.177 0.000 1.363 167 I CB -1.111 36.968 38.000 0.131 0.000 1.051 167 I HN 0.430 nan 8.210 nan 0.000 0.413 168 E N 0.335 120.576 120.200 0.068 0.000 2.358 168 E HA -0.201 4.148 4.350 -0.002 0.000 0.195 168 E C 1.980 178.584 176.600 0.007 0.000 1.010 168 E CA 0.414 56.839 56.400 0.042 0.000 0.856 168 E CB 0.217 29.926 29.700 0.014 0.000 0.795 168 E HN 0.486 nan 8.360 nan 0.000 0.504 169 E N 0.174 120.362 120.200 -0.019 0.000 2.250 169 E HA -0.054 4.295 4.350 -0.002 0.000 0.192 169 E C 1.186 177.710 176.600 -0.128 0.000 0.986 169 E CA 0.575 56.940 56.400 -0.058 0.000 0.849 169 E CB 0.347 30.015 29.700 -0.053 0.000 0.797 169 E HN 0.062 nan 8.360 nan 0.000 0.482 170 K N -0.811 119.458 120.400 -0.219 0.000 2.373 170 K HA 0.144 4.462 4.320 -0.002 0.000 0.200 170 K C -0.470 175.643 176.600 -0.813 0.000 1.054 170 K CA -0.091 55.883 56.287 -0.522 0.000 1.065 170 K CB 0.944 33.038 32.500 -0.677 0.000 0.886 170 K HN -0.020 nan 8.250 nan 0.000 0.546 171 F N 1.608 121.555 119.950 -0.005 0.000 2.577 171 F HA 0.193 4.718 4.527 -0.002 0.000 0.359 171 F C 0.869 176.666 175.800 -0.006 0.000 1.535 171 F CA -1.188 56.811 58.000 -0.001 0.000 1.093 171 F CB 0.602 39.604 39.000 0.004 0.000 1.613 171 F HN -0.135 nan 8.300 nan 0.000 0.558 172 K N -0.661 119.796 120.400 0.096 0.000 2.280 172 K HA -0.174 4.145 4.320 -0.002 0.000 0.202 172 K C 0.613 177.247 176.600 0.056 0.000 1.047 172 K CA 1.924 58.244 56.287 0.055 0.000 0.942 172 K CB -0.135 32.374 32.500 0.015 0.000 0.739 172 K HN 0.292 nan 8.250 nan 0.000 0.457 173 E N 1.186 121.434 120.200 0.080 0.000 2.511 173 E HA 0.037 4.385 4.350 -0.002 0.000 0.196 173 E C -0.056 176.578 176.600 0.056 0.000 1.066 173 E CA 0.121 56.557 56.400 0.060 0.000 0.871 173 E CB 0.067 29.805 29.700 0.064 0.000 0.863 173 E HN 0.039 nan 8.360 nan 0.000 0.520 174 V N 2.152 122.110 119.914 0.073 0.000 2.407 174 V HA 0.119 4.237 4.120 -0.002 0.000 0.278 174 V C 0.253 176.354 176.094 0.011 0.000 1.037 174 V CA -0.712 61.615 62.300 0.046 0.000 0.900 174 V CB 1.240 33.091 31.823 0.045 0.000 0.983 174 V HN 0.115 nan 8.190 nan 0.000 0.459 175 E N 5.047 125.245 120.200 -0.003 0.000 2.259 175 E HA 0.339 4.688 4.350 -0.002 0.000 0.281 175 E C -0.890 175.623 176.600 -0.145 0.000 1.037 175 E CA -0.406 55.923 56.400 -0.118 0.000 0.854 175 E CB 1.070 30.735 29.700 -0.059 0.000 1.051 175 E HN 0.388 nan 8.360 nan 0.000 0.409 176 I N 4.405 124.815 120.570 -0.268 0.000 2.354 176 I HA 0.268 4.437 4.170 -0.002 0.000 0.286 176 I C -0.530 175.421 176.117 -0.277 0.000 1.007 176 I CA -0.574 60.655 61.300 -0.118 0.000 1.167 176 I CB -0.140 37.864 38.000 0.007 0.000 1.320 176 I HN 0.387 nan 8.210 nan 0.000 0.458 177 F N 6.018 125.994 119.950 0.044 0.000 2.420 177 F HA 0.606 5.132 4.527 -0.002 0.000 0.342 177 F C 0.454 176.289 175.800 0.058 0.000 1.113 177 F CA -0.906 57.109 58.000 0.024 0.000 1.059 177 F CB 1.803 40.788 39.000 -0.026 0.000 1.128 177 F HN 0.266 nan 8.300 nan 0.000 0.475 178 V N -0.015 120.023 119.914 0.206 0.000 2.686 178 V HA 0.686 4.805 4.120 -0.002 0.000 0.306 178 V C 0.402 176.576 176.094 0.133 0.000 1.065 178 V CA -0.594 61.812 62.300 0.176 0.000 0.894 178 V CB 1.160 33.072 31.823 0.148 0.000 1.004 178 V HN 0.837 nan 8.190 nan 0.000 0.424 179 G N 3.029 111.899 108.800 0.117 0.000 2.422 179 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.218 179 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.218 179 G C 0.446 175.400 174.900 0.090 0.000 1.146 179 G CA 1.183 46.340 45.100 0.095 0.000 0.769 179 G HN 1.075 nan 8.290 nan 0.000 0.547 180 N N -1.221 117.531 118.700 0.087 0.000 2.600 180 N HA 0.258 4.997 4.740 -0.002 0.000 0.272 180 N C -0.850 174.695 175.510 0.058 0.000 1.095 180 N CA -0.597 52.494 53.050 0.068 0.000 0.993 180 N CB 1.715 40.239 38.487 0.061 0.000 1.603 180 N HN 0.201 nan 8.380 nan 0.000 0.526 181 V N 0.651 120.593 119.914 0.046 0.000 2.415 181 V HA 0.461 4.580 4.120 -0.002 0.000 0.267 181 V C 0.393 176.503 176.094 0.026 0.000 1.042 181 V CA -0.268 62.051 62.300 0.032 0.000 1.000 181 V CB 0.187 32.024 31.823 0.023 0.000 1.015 181 V HN 0.590 nan 8.190 nan 0.000 0.478 182 D N 3.501 123.915 120.400 0.023 0.000 2.274 182 D HA 0.159 4.798 4.640 -0.002 0.000 0.256 182 D C 1.316 177.625 176.300 0.014 0.000 1.274 182 D CA 0.174 54.185 54.000 0.019 0.000 0.998 182 D CB 0.634 41.444 40.800 0.018 0.000 1.139 182 D HN 0.749 nan 8.370 nan 0.000 0.540 183 E N -0.486 119.721 120.200 0.012 0.000 2.042 183 E HA 0.058 4.407 4.350 -0.002 0.000 0.189 183 E C 0.498 177.104 176.600 0.009 0.000 0.974 183 E CA 0.624 57.030 56.400 0.010 0.000 0.806 183 E CB 0.264 29.970 29.700 0.010 0.000 0.769 183 E HN 0.349 nan 8.360 nan 0.000 0.451 184 R N -0.829 119.677 120.500 0.011 0.000 2.921 184 R HA 0.410 4.749 4.340 -0.002 0.000 0.268 184 R C -1.569 174.741 176.300 0.017 0.000 1.008 184 R CA -0.789 55.318 56.100 0.011 0.000 0.876 184 R CB 0.506 30.813 30.300 0.012 0.000 1.395 184 R HN -0.094 nan 8.270 nan 0.000 0.443 185 L N 2.048 123.282 121.223 0.018 0.000 2.325 185 L HA 0.445 4.783 4.340 -0.002 0.000 0.278 185 L C 0.016 176.912 176.870 0.043 0.000 1.023 185 L CA -1.165 53.693 54.840 0.030 0.000 0.811 185 L CB 1.624 43.694 42.059 0.017 0.000 1.249 185 L HN 0.777 nan 8.230 nan 0.000 0.431 186 N N 0.334 119.076 118.700 0.071 0.000 2.431 186 N HA -0.030 4.709 4.740 -0.002 0.000 0.289 186 N C 0.479 176.034 175.510 0.075 0.000 1.277 186 N CA -0.343 52.750 53.050 0.071 0.000 0.972 186 N CB 0.309 38.847 38.487 0.085 0.000 1.143 186 N HN 0.575 nan 8.380 nan 0.000 0.578 187 D N -0.719 119.723 120.400 0.071 0.000 2.149 187 D HA -0.128 4.511 4.640 -0.002 0.000 0.198 187 D C 0.506 176.861 176.300 0.091 0.000 0.990 187 D CA 1.440 55.480 54.000 0.067 0.000 0.839 187 D CB 0.084 40.918 40.800 0.056 0.000 0.948 187 D HN 0.580 nan 8.370 nan 0.000 0.460 188 K N -1.297 119.191 120.400 0.147 0.000 2.397 188 K HA 0.308 4.627 4.320 -0.002 0.000 0.202 188 K C 1.000 177.716 176.600 0.192 0.000 1.022 188 K CA 0.437 56.847 56.287 0.206 0.000 1.141 188 K CB 0.916 33.605 32.500 0.315 0.000 0.857 188 K HN 0.154 nan 8.250 nan 0.000 0.514 189 G N 0.956 109.827 108.800 0.118 0.000 2.179 189 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.260 189 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.260 189 G C -0.238 174.643 174.900 -0.032 0.000 0.977 189 G CA -0.067 45.044 45.100 0.018 0.000 0.641 189 G HN 0.265 nan 8.290 nan 0.000 0.533 190 Y N 0.187 120.487 120.300 0.000 0.000 2.301 190 Y HA 0.595 5.144 4.550 -0.002 0.000 0.328 190 Y C 1.507 177.390 175.900 -0.029 0.000 1.242 190 Y CA -0.565 57.523 58.100 -0.021 0.000 1.323 190 Y CB 0.633 39.069 38.460 -0.040 0.000 1.266 190 Y HN 0.145 nan 8.280 nan 0.000 0.527 191 I N 4.371 125.006 120.570 0.107 0.000 2.474 191 I HA 0.133 4.302 4.170 -0.002 0.000 0.287 191 I C -0.532 175.613 176.117 0.048 0.000 1.048 191 I CA -0.223 61.108 61.300 0.051 0.000 1.383 191 I CB 0.561 38.573 38.000 0.020 0.000 1.412 191 I HN 0.292 nan 8.210 nan 0.000 0.531 192 I N 8.131 128.718 120.570 0.028 0.000 2.433 192 I HA 0.262 4.431 4.170 -0.002 0.000 0.292 192 I C -1.495 174.627 176.117 0.009 0.000 1.001 192 I CA -2.246 59.062 61.300 0.012 0.000 1.119 192 I CB 1.826 39.833 38.000 0.012 0.000 1.289 192 I HN 0.342 nan 8.210 nan 0.000 0.438 193 P HA -0.041 nan 4.420 nan 0.000 0.223 193 P C 0.807 178.098 177.300 -0.015 0.000 1.151 193 P CA 0.940 64.035 63.100 -0.008 0.000 0.787 193 P CB 0.797 32.493 31.700 -0.006 0.000 0.788 194 G N 0.677 109.478 108.800 0.001 0.000 2.622 194 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.272 194 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.272 194 G C 0.337 175.232 174.900 -0.008 0.000 1.308 194 G CA 0.140 45.245 45.100 0.008 0.000 0.919 194 G HN 0.320 nan 8.290 nan 0.000 0.565 195 L N 1.201 122.421 121.223 -0.004 0.000 2.920 195 L HA 0.517 4.856 4.340 -0.002 0.000 0.257 195 L C 1.699 178.538 176.870 -0.052 0.000 1.150 195 L CA 0.798 55.624 54.840 -0.023 0.000 0.959 195 L CB -0.091 41.963 42.059 -0.008 0.000 1.321 195 L HN 2.075 nan 8.230 nan 0.000 0.555 196 G N 1.781 110.554 108.800 -0.045 0.000 2.499 196 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.232 196 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.232 196 G C -0.485 174.493 174.900 0.131 0.000 1.251 196 G CA 0.015 45.037 45.100 -0.131 0.000 0.917 196 G HN 0.360 nan 8.290 nan 0.000 0.580 197 D N 1.434 121.928 120.400 0.157 0.000 2.896 197 D HA 0.315 4.954 4.640 -0.002 0.000 0.240 197 D C 1.876 178.238 176.300 0.103 0.000 1.193 197 D CA 0.147 54.296 54.000 0.249 0.000 0.983 197 D CB -0.427 40.600 40.800 0.378 0.000 1.074 197 D HN 0.766 nan 8.370 nan 0.000 0.496 198 I N -0.843 119.747 120.570 0.034 0.000 2.236 198 I HA -0.139 4.030 4.170 -0.002 0.000 0.249 198 I C 2.352 178.425 176.117 -0.074 0.000 1.102 198 I CA 1.529 62.805 61.300 -0.041 0.000 1.365 198 I CB -1.259 36.696 38.000 -0.075 0.000 1.051 198 I HN 0.199 nan 8.210 nan 0.000 0.420 199 G N 0.711 109.502 108.800 -0.015 0.000 2.491 199 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.218 199 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.218 199 G C 1.337 176.247 174.900 0.017 0.000 1.180 199 G CA 1.381 46.492 45.100 0.018 0.000 0.774 199 G HN 0.438 nan 8.290 nan 0.000 0.562 200 D N -0.019 120.409 120.400 0.046 0.000 2.183 200 D HA 0.017 4.656 4.640 -0.002 0.000 0.203 200 D C 2.715 179.017 176.300 0.003 0.000 0.969 200 D CA 0.326 54.356 54.000 0.051 0.000 0.842 200 D CB -0.156 40.694 40.800 0.083 0.000 0.957 200 D HN 0.263 nan 8.370 nan 0.000 0.484 201 R N -0.081 120.405 120.500 -0.023 0.000 2.115 201 R HA 0.037 4.375 4.340 -0.002 0.000 0.230 201 R C 2.262 178.476 176.300 -0.142 0.000 1.111 201 R CA 0.500 56.568 56.100 -0.052 0.000 0.976 201 R CB -0.069 30.204 30.300 -0.044 0.000 0.870 201 R HN 0.214 nan 8.270 nan 0.000 0.445 202 L N -1.256 119.797 121.223 -0.283 0.000 2.102 202 L HA -0.082 4.257 4.340 -0.002 0.000 0.202 202 L C 1.128 177.630 176.870 -0.613 0.000 1.076 202 L CA 1.142 55.629 54.840 -0.588 0.000 0.761 202 L CB 0.072 41.510 42.059 -1.036 0.000 0.921 202 L HN 0.174 nan 8.230 nan 0.000 0.444 203 Y N -2.119 118.179 120.300 -0.003 0.000 2.527 203 Y HA 0.500 5.049 4.550 -0.002 0.000 0.247 203 Y C 0.835 176.736 175.900 0.002 0.000 1.138 203 Y CA -0.024 58.075 58.100 -0.002 0.000 1.228 203 Y CB 0.037 38.495 38.460 -0.004 0.000 1.252 203 Y HN 0.020 nan 8.280 nan 0.000 0.531 204 A N -0.492 122.387 122.820 0.100 0.000 3.102 204 A HA 0.797 5.116 4.320 -0.002 0.000 0.183 204 A C -1.149 176.458 177.584 0.038 0.000 0.985 204 A CA -0.226 51.854 52.037 0.071 0.000 1.237 204 A CB 0.390 19.434 19.000 0.074 0.000 1.856 204 A HN -0.205 nan 8.150 nan 0.000 0.670 205 V N 0.998 120.932 119.914 0.035 0.000 2.525 205 V HA 0.530 4.648 4.120 -0.002 0.000 0.299 205 V C 0.081 176.195 176.094 0.033 0.000 1.034 205 V CA -0.462 61.853 62.300 0.024 0.000 0.863 205 V CB 1.311 33.143 31.823 0.015 0.000 0.999 205 V HN 0.775 nan 8.190 nan 0.000 0.423 206 S N 3.075 118.799 115.700 0.040 0.000 2.564 206 S HA 0.213 4.682 4.470 -0.002 0.000 0.278 206 S C 0.888 175.515 174.600 0.044 0.000 1.333 206 S CA -0.072 58.175 58.200 0.079 0.000 1.048 206 S CB 1.313 64.571 63.200 0.096 0.000 0.900 206 S HN 1.108 nan 8.310 nan 0.000 0.505 207 V N 3.271 123.198 119.914 0.022 0.000 3.499 207 V HA 0.428 4.547 4.120 -0.002 0.000 0.308 207 V C -0.425 175.418 176.094 -0.418 0.000 1.319 207 V CA -0.088 62.094 62.300 -0.196 0.000 1.194 207 V CB -1.917 29.734 31.823 -0.287 0.000 1.072 207 V HN 0.753 nan 8.190 nan 0.000 0.426 208 Y N 0.000 120.280 120.300 -0.033 0.000 2.660 208 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 208 Y CA 0.000 58.073 58.100 -0.046 0.000 1.940 208 Y CB 0.000 38.421 38.460 -0.065 0.000 1.050 208 Y HN 0.000 nan 8.280 nan 0.000 0.758