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 2rir_1_D DATA FIRST_RESID -1 DATA SEQUENCE NAXLTGLKIA VIGGDARQLE IIRKLTEQQA DIYLVGFDQL DHGFTGAVKC DATA SEQUENCE NIDEIPFQQI DSIILPVSAT TGEGVVSTVF SNEEVVLKQD HLDRTPAHCV DATA SEQUENCE IFSGISNAYL ENIAAQAKRK LVKLFERDDI AIYNSIPTVE GTIXLAIQHT DATA SEQUENCE DYTIHGSQVA VLGLGRTGXT IARTFAALGA NVKVGARSSA HLARITEXGL DATA SEQUENCE VPFHTDELKE HVKDIDICIN TIPSXILNQT VLSSXTPKTL ILDLASRPGG DATA SEQUENCE TDFKYAEKQG IKALLAPGLP GIVAPKTAGQ ILANVLSKLL AEIQAEE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.502 175.510 -0.013 0.000 1.280 -1 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 -1 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 3 T N -0.229 114.322 114.554 -0.005 0.000 2.901 3 T HA 0.495 4.845 4.350 -0.000 0.000 0.301 3 T C 1.206 175.911 174.700 0.009 0.000 1.012 3 T CA 0.830 62.928 62.100 -0.004 0.000 1.135 3 T CB 1.026 69.890 68.868 -0.007 0.000 0.936 3 T HN 0.686 nan 8.240 nan 0.000 0.539 4 G N 1.897 110.704 108.800 0.013 0.000 2.141 4 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.242 4 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.242 4 G C -0.233 174.695 174.900 0.047 0.000 0.982 4 G CA -0.356 44.760 45.100 0.027 0.000 0.662 4 G HN 0.586 nan 8.290 nan 0.000 0.527 5 L N -0.516 120.733 121.223 0.044 0.000 2.322 5 L HA 0.823 5.163 4.340 -0.000 0.000 0.269 5 L C 0.179 177.085 176.870 0.061 0.000 1.012 5 L CA -0.783 54.097 54.840 0.066 0.000 0.815 5 L CB 1.941 44.039 42.059 0.065 0.000 1.295 5 L HN 0.088 nan 8.230 nan 0.000 0.438 6 K N 2.712 123.166 120.400 0.090 0.000 2.613 6 K HA 0.672 4.992 4.320 -0.000 0.000 0.248 6 K C -1.467 175.215 176.600 0.137 0.000 0.959 6 K CA -0.192 56.172 56.287 0.129 0.000 0.855 6 K CB 1.802 34.408 32.500 0.177 0.000 1.143 6 K HN 0.351 nan 8.250 nan 0.000 0.437 7 I N 1.781 122.437 120.570 0.142 0.000 2.569 7 I HA 0.518 4.688 4.170 -0.000 0.000 0.296 7 I C -0.481 175.740 176.117 0.173 0.000 1.028 7 I CA -0.975 60.399 61.300 0.123 0.000 1.082 7 I CB 2.163 40.206 38.000 0.071 0.000 1.264 7 I HN 0.590 nan 8.210 nan 0.000 0.429 8 A N 5.744 128.638 122.820 0.123 0.000 2.258 8 A HA 0.650 4.970 4.320 -0.000 0.000 0.316 8 A C -0.590 177.065 177.584 0.119 0.000 1.279 8 A CA -0.478 51.626 52.037 0.111 0.000 0.876 8 A CB 0.636 19.636 19.000 -0.001 0.000 1.170 8 A HN 0.448 nan 8.150 nan 0.000 0.520 9 V N 4.916 124.902 119.914 0.119 0.000 2.322 9 V HA 0.200 4.320 4.120 -0.000 0.000 0.258 9 V C -0.253 175.989 176.094 0.247 0.000 1.074 9 V CA 0.181 62.570 62.300 0.149 0.000 0.909 9 V CB -0.113 31.752 31.823 0.069 0.000 1.090 9 V HN 0.686 nan 8.190 nan 0.000 0.486 10 I N 5.224 125.921 120.570 0.212 0.000 2.307 10 I HA 0.709 4.879 4.170 -0.000 0.000 0.289 10 I C 0.995 177.212 176.117 0.166 0.000 1.021 10 I CA 0.414 61.828 61.300 0.190 0.000 1.224 10 I CB 0.826 38.908 38.000 0.137 0.000 1.376 10 I HN 0.806 nan 8.210 nan 0.000 0.470 11 G N 3.972 112.846 108.800 0.124 0.000 2.725 11 G HA2 0.345 4.305 3.960 -0.000 0.000 0.220 11 G HA3 0.345 4.305 3.960 -0.000 0.000 0.220 11 G C -0.106 174.822 174.900 0.047 0.000 1.357 11 G CA -0.324 44.769 45.100 -0.011 0.000 0.866 11 G HN 1.541 nan 8.290 nan 0.000 0.548 12 G N -1.620 107.187 108.800 0.012 0.000 2.343 12 G HA2 0.616 4.576 3.960 -0.000 0.000 0.465 12 G HA3 0.616 4.576 3.960 -0.000 0.000 0.465 12 G C -0.705 174.281 174.900 0.144 0.000 1.282 12 G CA 0.605 45.784 45.100 0.132 0.000 0.996 12 G HN 2.143 nan 8.290 nan 0.000 0.521 13 D N -1.217 119.328 120.400 0.241 0.000 2.784 13 D HA 0.721 5.361 4.640 -0.000 0.000 0.256 13 D C 1.764 178.357 176.300 0.487 0.000 1.129 13 D CA 0.360 54.501 54.000 0.233 0.000 1.102 13 D CB 0.163 41.012 40.800 0.081 0.000 1.330 13 D HN 1.255 nan 8.370 nan 0.000 0.626 14 A N -0.617 122.440 122.820 0.396 0.000 1.997 14 A HA -0.265 4.055 4.320 -0.000 0.000 0.221 14 A C 2.015 179.752 177.584 0.254 0.000 1.172 14 A CA 1.891 54.147 52.037 0.366 0.000 0.645 14 A CB -0.825 18.319 19.000 0.239 0.000 0.813 14 A HN 0.422 nan 8.150 nan 0.000 0.454 15 R N -1.167 119.460 120.500 0.210 0.000 2.092 15 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 15 R C 2.306 178.698 176.300 0.153 0.000 1.119 15 R CA 1.537 57.732 56.100 0.158 0.000 0.970 15 R CB -0.357 30.029 30.300 0.143 0.000 0.864 15 R HN 0.520 nan 8.270 nan 0.000 0.440 16 Q N 0.006 119.935 119.800 0.215 0.000 2.170 16 Q HA -0.074 4.266 4.340 -0.000 0.000 0.203 16 Q C 1.676 177.740 176.000 0.107 0.000 0.976 16 Q CA 0.996 56.915 55.803 0.194 0.000 0.858 16 Q CB -0.168 28.771 28.738 0.336 0.000 0.907 16 Q HN 0.126 nan 8.270 nan 0.000 0.433 17 L N 0.752 122.067 121.223 0.154 0.000 2.021 17 L HA -0.233 4.107 4.340 -0.000 0.000 0.215 17 L C 2.049 178.919 176.870 0.001 0.000 1.074 17 L CA 1.829 56.742 54.840 0.122 0.000 0.760 17 L CB -0.896 41.289 42.059 0.211 0.000 0.889 17 L HN 0.228 nan 8.230 nan 0.000 0.433 18 E N -0.572 119.644 120.200 0.027 0.000 2.110 18 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 18 E C 2.386 178.921 176.600 -0.109 0.000 0.988 18 E CA 1.174 57.556 56.400 -0.030 0.000 0.804 18 E CB -0.305 29.398 29.700 0.004 0.000 0.745 18 E HN 0.499 nan 8.360 nan 0.000 0.458 19 I N 0.785 121.301 120.570 -0.090 0.000 2.133 19 I HA -0.243 3.927 4.170 -0.000 0.000 0.238 19 I C 2.457 178.450 176.117 -0.206 0.000 1.074 19 I CA 0.842 62.072 61.300 -0.117 0.000 1.342 19 I CB -0.323 37.642 38.000 -0.059 0.000 1.053 19 I HN -0.001 nan 8.210 nan 0.000 0.404 20 I N 0.534 120.944 120.570 -0.267 0.000 2.145 20 I HA -0.389 3.781 4.170 -0.000 0.000 0.244 20 I C 2.797 178.507 176.117 -0.679 0.000 1.075 20 I CA 1.702 62.743 61.300 -0.433 0.000 1.332 20 I CB -0.543 37.167 38.000 -0.484 0.000 1.033 20 I HN 0.239 nan 8.210 nan 0.000 0.410 21 R N 1.430 121.398 120.500 -0.887 0.000 2.096 21 R HA -0.273 4.067 4.340 -0.000 0.000 0.240 21 R C 2.317 178.374 176.300 -0.405 0.000 1.139 21 R CA 2.154 57.746 56.100 -0.847 0.000 0.952 21 R CB -0.182 29.838 30.300 -0.466 0.000 0.854 21 R HN 0.090 nan 8.270 nan 0.000 0.436 22 K N 0.600 120.832 120.400 -0.280 0.000 2.026 22 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 22 K C 1.995 178.493 176.600 -0.169 0.000 1.048 22 K CA 1.697 57.875 56.287 -0.181 0.000 0.929 22 K CB -0.341 32.074 32.500 -0.142 0.000 0.713 22 K HN 0.287 nan 8.250 nan 0.000 0.439 23 L N 0.601 121.712 121.223 -0.187 0.000 2.141 23 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 23 L C 2.420 179.200 176.870 -0.150 0.000 1.094 23 L CA 1.670 56.421 54.840 -0.148 0.000 0.763 23 L CB -0.972 41.006 42.059 -0.136 0.000 0.908 23 L HN 0.459 nan 8.230 nan 0.000 0.437 24 T N -3.462 110.968 114.554 -0.206 0.000 2.857 24 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 24 T C 1.628 176.255 174.700 -0.123 0.000 1.048 24 T CA 1.043 63.041 62.100 -0.170 0.000 1.139 24 T CB -0.210 68.540 68.868 -0.196 0.000 0.874 24 T HN 0.296 nan 8.240 nan 0.000 0.455 25 E N 1.062 121.185 120.200 -0.129 0.000 2.153 25 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 25 E C 2.139 178.697 176.600 -0.071 0.000 0.988 25 E CA 0.972 57.319 56.400 -0.088 0.000 0.811 25 E CB -0.062 29.586 29.700 -0.087 0.000 0.746 25 E HN 0.637 nan 8.360 nan 0.000 0.466 26 Q N -0.381 119.372 119.800 -0.078 0.000 2.246 26 Q HA 0.051 4.391 4.340 -0.000 0.000 0.202 26 Q C -0.358 175.610 176.000 -0.053 0.000 0.883 26 Q CA -0.043 55.725 55.803 -0.059 0.000 0.952 26 Q CB 0.609 29.311 28.738 -0.059 0.000 1.078 26 Q HN 0.217 nan 8.270 nan 0.000 0.493 27 Q N -1.468 118.295 119.800 -0.062 0.000 2.481 27 Q HA -0.220 4.120 4.340 -0.000 0.000 0.258 27 Q C -0.236 175.733 176.000 -0.052 0.000 0.961 27 Q CA 0.280 56.050 55.803 -0.055 0.000 1.121 27 Q CB -1.701 27.013 28.738 -0.040 0.000 1.503 27 Q HN 0.459 nan 8.270 nan 0.000 0.544 28 A N 0.681 123.466 122.820 -0.059 0.000 2.448 28 A HA 0.231 4.551 4.320 -0.000 0.000 0.239 28 A C 0.058 177.598 177.584 -0.074 0.000 1.080 28 A CA 0.123 52.130 52.037 -0.050 0.000 0.779 28 A CB 0.398 19.369 19.000 -0.048 0.000 1.026 28 A HN 0.177 nan 8.150 nan 0.000 0.499 29 D N 0.899 121.259 120.400 -0.066 0.000 2.347 29 D HA 0.484 5.124 4.640 -0.000 0.000 0.235 29 D C -0.313 175.867 176.300 -0.199 0.000 1.149 29 D CA 0.537 54.457 54.000 -0.135 0.000 0.850 29 D CB 0.601 41.345 40.800 -0.094 0.000 1.061 29 D HN 0.366 nan 8.370 nan 0.000 0.487 30 I N 2.255 122.646 120.570 -0.298 0.000 2.412 30 I HA 0.315 4.485 4.170 -0.000 0.000 0.296 30 I C -0.690 175.158 176.117 -0.449 0.000 0.987 30 I CA -0.993 60.154 61.300 -0.254 0.000 1.180 30 I CB 1.111 39.008 38.000 -0.171 0.000 1.340 30 I HN 0.172 nan 8.210 nan 0.000 0.455 31 Y N 5.768 126.032 120.300 -0.061 0.000 2.328 31 Y HA 0.494 5.043 4.550 -0.000 0.000 0.336 31 Y C -0.667 175.207 175.900 -0.045 0.000 0.960 31 Y CA -0.796 57.267 58.100 -0.061 0.000 1.134 31 Y CB 1.574 39.978 38.460 -0.093 0.000 1.166 31 Y HN 0.299 nan 8.280 nan 0.000 0.464 32 L N 4.854 126.134 121.223 0.096 0.000 2.294 32 L HA 0.571 4.911 4.340 -0.000 0.000 0.283 32 L C -0.634 176.370 176.870 0.224 0.000 1.015 32 L CA -0.668 54.227 54.840 0.092 0.000 0.831 32 L CB 1.502 43.506 42.059 -0.092 0.000 1.217 32 L HN 0.470 nan 8.230 nan 0.000 0.420 33 V N 3.149 123.242 119.914 0.298 0.000 2.495 33 V HA 0.908 5.028 4.120 -0.000 0.000 0.298 33 V C 0.575 176.805 176.094 0.226 0.000 1.031 33 V CA 0.414 62.853 62.300 0.231 0.000 0.871 33 V CB 1.261 33.150 31.823 0.110 0.000 0.988 33 V HN 0.930 nan 8.190 nan 0.000 0.432 34 G N 4.617 113.469 108.800 0.088 0.000 2.145 34 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.176 34 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.176 34 G C -0.355 174.311 174.900 -0.391 0.000 1.013 34 G CA 0.339 45.341 45.100 -0.164 0.000 0.689 34 G HN 1.128 nan 8.290 nan 0.000 0.506 35 F N 0.686 120.676 119.950 0.067 0.000 2.859 35 F HA 0.212 4.739 4.527 -0.000 0.000 0.324 35 F C 1.552 177.334 175.800 -0.029 0.000 1.158 35 F CA -0.074 57.944 58.000 0.031 0.000 1.147 35 F CB 0.450 39.386 39.000 -0.106 0.000 1.137 35 F HN 0.187 nan 8.300 nan 0.000 0.516 36 D N 0.082 120.557 120.400 0.125 0.000 2.264 36 D HA -0.187 4.453 4.640 -0.000 0.000 0.208 36 D C 1.751 178.088 176.300 0.060 0.000 0.966 36 D CA 0.831 54.873 54.000 0.069 0.000 0.864 36 D CB 0.072 40.904 40.800 0.053 0.000 0.933 36 D HN 0.344 nan 8.370 nan 0.000 0.499 37 Q N 0.512 120.364 119.800 0.087 0.000 2.062 37 Q HA 0.068 4.408 4.340 -0.000 0.000 0.196 37 Q C 0.918 176.974 176.000 0.092 0.000 0.967 37 Q CA 0.127 55.981 55.803 0.085 0.000 0.832 37 Q CB -0.012 28.783 28.738 0.094 0.000 0.899 37 Q HN 0.376 nan 8.270 nan 0.000 0.442 38 L N 1.316 122.612 121.223 0.122 0.000 2.410 38 L HA 0.161 4.501 4.340 -0.000 0.000 0.273 38 L C -0.595 176.293 176.870 0.030 0.000 1.144 38 L CA -0.082 54.806 54.840 0.080 0.000 0.863 38 L CB 0.756 42.833 42.059 0.030 0.000 1.140 38 L HN -0.010 nan 8.230 nan 0.000 0.463 39 D N 3.364 123.798 120.400 0.055 0.000 2.619 39 D HA 0.012 4.652 4.640 -0.000 0.000 0.224 39 D C 1.326 177.665 176.300 0.066 0.000 1.133 39 D CA -0.109 53.952 54.000 0.102 0.000 1.017 39 D CB 0.182 41.001 40.800 0.032 0.000 1.077 39 D HN 0.727 nan 8.370 nan 0.000 0.503 40 H N 1.660 120.584 119.070 -0.243 0.000 2.390 40 H HA -0.093 4.463 4.556 -0.000 0.000 0.298 40 H C 1.422 176.293 175.328 -0.762 0.000 1.106 40 H CA 1.237 57.000 56.048 -0.475 0.000 1.297 40 H CB -0.792 28.741 29.762 -0.381 0.000 1.375 40 H HN 0.393 nan 8.280 nan 0.000 0.509 41 G N 0.018 108.300 108.800 -0.864 0.000 2.182 41 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.248 41 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.248 41 G C -0.325 174.011 174.900 -0.940 0.000 1.042 41 G CA 0.100 44.724 45.100 -0.793 0.000 0.775 41 G HN 0.486 nan 8.290 nan 0.000 0.501 42 F N 1.599 120.863 119.950 -1.143 0.000 2.293 42 F HA 0.365 4.892 4.527 -0.000 0.000 0.370 42 F C 1.238 176.831 175.800 -0.345 0.000 1.090 42 F CA -0.944 56.703 58.000 -0.588 0.000 1.133 42 F CB 1.313 40.123 39.000 -0.316 0.000 1.360 42 F HN -0.015 nan 8.300 nan 0.000 0.489 43 T N 2.178 116.714 114.554 -0.030 0.000 2.891 43 T HA 0.182 4.532 4.350 -0.000 0.000 0.296 43 T C 1.140 175.829 174.700 -0.018 0.000 1.025 43 T CA 1.807 63.887 62.100 -0.033 0.000 1.149 43 T CB 0.540 69.390 68.868 -0.030 0.000 1.007 43 T HN 1.034 nan 8.240 nan 0.000 0.528 44 G N 2.419 111.205 108.800 -0.023 0.000 2.320 44 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.242 44 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.242 44 G C 0.392 175.255 174.900 -0.061 0.000 1.033 44 G CA 0.105 45.178 45.100 -0.044 0.000 0.620 44 G HN 1.259 nan 8.290 nan 0.000 0.517 45 A N 0.186 122.992 122.820 -0.023 0.000 2.477 45 A HA 0.580 4.900 4.320 -0.000 0.000 0.246 45 A C 0.460 178.022 177.584 -0.036 0.000 1.078 45 A CA 0.736 52.745 52.037 -0.047 0.000 0.770 45 A CB 0.687 19.705 19.000 0.029 0.000 1.011 45 A HN 1.331 nan 8.150 nan 0.000 0.494 46 V N 3.491 123.335 119.914 -0.117 0.000 2.328 46 V HA 0.258 4.378 4.120 -0.000 0.000 0.278 46 V C -0.012 176.089 176.094 0.013 0.000 1.021 46 V CA -0.706 61.558 62.300 -0.059 0.000 0.838 46 V CB 0.833 32.593 31.823 -0.105 0.000 0.999 46 V HN 0.852 nan 8.190 nan 0.000 0.447 47 K N 4.534 124.948 120.400 0.024 0.000 2.276 47 K HA 0.676 4.996 4.320 -0.000 0.000 0.285 47 K C -0.171 176.469 176.600 0.068 0.000 1.062 47 K CA -0.295 56.019 56.287 0.045 0.000 0.918 47 K CB 1.024 33.534 32.500 0.017 0.000 1.055 47 K HN 0.963 nan 8.250 nan 0.000 0.477 48 C N -0.104 119.247 119.300 0.085 0.000 3.336 48 C HA 0.450 4.910 4.460 -0.000 0.000 0.339 48 C C -0.626 174.397 174.990 0.055 0.000 1.468 48 C CA -1.296 57.761 59.018 0.066 0.000 1.287 48 C CB 0.410 28.189 27.740 0.065 0.000 1.682 48 C HN 0.860 nan 8.230 nan 0.000 0.451 49 N N -0.343 118.378 118.700 0.035 0.000 2.448 49 N HA 0.480 5.220 4.740 -0.000 0.000 0.274 49 N C 0.687 176.199 175.510 0.003 0.000 1.239 49 N CA -0.667 52.401 53.050 0.030 0.000 0.982 49 N CB 0.775 39.284 38.487 0.036 0.000 1.199 49 N HN 0.721 nan 8.380 nan 0.000 0.576 50 I N -0.083 120.488 120.570 0.002 0.000 2.676 50 I HA -0.137 4.033 4.170 -0.000 0.000 0.259 50 I C 0.076 176.194 176.117 0.002 0.000 1.194 50 I CA 1.278 62.546 61.300 -0.054 0.000 1.473 50 I CB -0.023 37.906 38.000 -0.118 0.000 1.096 50 I HN 0.518 nan 8.210 nan 0.000 0.443 51 D N 0.021 120.470 120.400 0.083 0.000 2.339 51 D HA -0.032 4.608 4.640 -0.000 0.000 0.217 51 D C 0.872 177.225 176.300 0.088 0.000 1.050 51 D CA 0.348 54.443 54.000 0.159 0.000 0.856 51 D CB 0.222 41.115 40.800 0.155 0.000 0.922 51 D HN 0.407 nan 8.370 nan 0.000 0.518 52 E N 0.028 120.237 120.200 0.015 0.000 2.630 52 E HA 0.218 4.568 4.350 -0.000 0.000 0.218 52 E C 0.019 176.536 176.600 -0.138 0.000 0.977 52 E CA -0.201 56.183 56.400 -0.026 0.000 1.038 52 E CB 1.167 30.867 29.700 -0.001 0.000 1.051 52 E HN 0.259 nan 8.360 nan 0.000 0.487 53 I N 3.398 123.809 120.570 -0.264 0.000 2.395 53 I HA 0.130 4.300 4.170 -0.000 0.000 0.289 53 I C -2.116 173.625 176.117 -0.626 0.000 1.023 53 I CA -2.219 58.705 61.300 -0.626 0.000 1.350 53 I CB 0.945 38.357 38.000 -0.979 0.000 1.409 53 I HN -0.187 nan 8.210 nan 0.000 0.507 54 P HA 0.179 nan 4.420 nan 0.000 0.232 54 P C 0.314 177.435 177.300 -0.298 0.000 1.814 54 P CA -0.235 62.668 63.100 -0.328 0.000 1.085 54 P CB -0.192 31.356 31.700 -0.254 0.000 1.901 55 F N 0.797 120.681 119.950 -0.110 0.000 2.236 55 F HA -0.257 4.270 4.527 -0.000 0.000 0.302 55 F C 2.134 177.908 175.800 -0.043 0.000 1.073 55 F CA 1.492 59.448 58.000 -0.073 0.000 1.336 55 F CB -0.969 38.013 39.000 -0.030 0.000 1.040 55 F HN 0.174 nan 8.300 nan 0.000 0.507 56 Q N -0.068 119.809 119.800 0.129 0.000 2.133 56 Q HA -0.221 4.118 4.340 -0.000 0.000 0.208 56 Q C 1.844 177.883 176.000 0.066 0.000 0.991 56 Q CA 1.550 57.403 55.803 0.084 0.000 0.867 56 Q CB -0.557 28.216 28.738 0.059 0.000 0.911 56 Q HN 0.379 nan 8.270 nan 0.000 0.417 57 Q N -0.646 119.172 119.800 0.029 0.000 2.392 57 Q HA 0.154 4.494 4.340 -0.000 0.000 0.203 57 Q C -0.151 175.875 176.000 0.043 0.000 0.917 57 Q CA -0.022 55.806 55.803 0.041 0.000 0.939 57 Q CB 0.471 29.225 28.738 0.027 0.000 1.063 57 Q HN 0.325 nan 8.270 nan 0.000 0.516 58 I N 2.178 122.752 120.570 0.007 0.000 2.471 58 I HA -0.063 4.107 4.170 -0.000 0.000 0.286 58 I C 1.031 177.136 176.117 -0.021 0.000 1.079 58 I CA 0.406 61.705 61.300 -0.002 0.000 1.398 58 I CB 0.812 38.784 38.000 -0.047 0.000 1.403 58 I HN -0.039 nan 8.210 nan 0.000 0.530 59 D N 3.053 123.445 120.400 -0.014 0.000 2.301 59 D HA 0.058 4.698 4.640 -0.000 0.000 0.206 59 D C 0.412 176.667 176.300 -0.074 0.000 0.979 59 D CA 0.605 54.541 54.000 -0.107 0.000 0.874 59 D CB 0.590 41.421 40.800 0.052 0.000 0.968 59 D HN 0.418 nan 8.370 nan 0.000 0.510 60 S N -0.529 115.185 115.700 0.023 0.000 2.537 60 S HA 0.543 5.013 4.470 -0.000 0.000 0.271 60 S C -1.789 172.878 174.600 0.112 0.000 1.148 60 S CA -0.649 57.597 58.200 0.077 0.000 0.868 60 S CB 1.176 64.484 63.200 0.180 0.000 1.115 60 S HN -0.064 nan 8.310 nan 0.000 0.461 61 I N 3.542 124.188 120.570 0.128 0.000 2.436 61 I HA 0.524 4.694 4.170 -0.000 0.000 0.289 61 I C -0.792 175.445 176.117 0.200 0.000 1.010 61 I CA -0.296 61.094 61.300 0.149 0.000 1.098 61 I CB 1.794 39.877 38.000 0.139 0.000 1.266 61 I HN 0.527 nan 8.210 nan 0.000 0.434 62 I N 7.095 127.782 120.570 0.196 0.000 2.428 62 I HA 0.250 4.420 4.170 -0.000 0.000 0.279 62 I C -0.519 175.701 176.117 0.172 0.000 1.040 62 I CA -0.682 60.745 61.300 0.211 0.000 1.171 62 I CB 0.675 38.773 38.000 0.162 0.000 1.312 62 I HN 0.257 nan 8.210 nan 0.000 0.470 63 L N 7.916 129.236 121.223 0.160 0.000 2.479 63 L HA 0.465 4.805 4.340 -0.000 0.000 0.248 63 L C -1.939 174.997 176.870 0.110 0.000 1.205 63 L CA -2.006 52.909 54.840 0.126 0.000 0.817 63 L CB -0.622 41.498 42.059 0.102 0.000 1.162 63 L HN 0.254 nan 8.230 nan 0.000 0.486 64 P HA 0.204 nan 4.420 nan 0.000 0.277 64 P C 1.046 178.340 177.300 -0.010 0.000 1.271 64 P CA -0.560 62.571 63.100 0.051 0.000 0.795 64 P CB 0.645 32.367 31.700 0.035 0.000 1.101 65 V N -0.867 119.009 119.914 -0.064 0.000 2.233 65 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 65 V C 1.375 177.311 176.094 -0.263 0.000 1.050 65 V CA 2.127 64.284 62.300 -0.238 0.000 1.010 65 V CB -0.726 30.901 31.823 -0.327 0.000 0.637 65 V HN 0.579 nan 8.190 nan 0.000 0.444 66 S N -0.844 114.754 115.700 -0.171 0.000 2.410 66 S HA 0.565 5.035 4.470 -0.000 0.000 0.304 66 S C 0.866 175.432 174.600 -0.057 0.000 1.095 66 S CA -0.059 58.072 58.200 -0.115 0.000 1.089 66 S CB 1.283 64.430 63.200 -0.089 0.000 0.968 66 S HN 0.427 nan 8.310 nan 0.000 0.480 67 A N 4.531 127.333 122.820 -0.030 0.000 1.840 67 A HA 0.237 4.557 4.320 -0.000 0.000 0.214 67 A C 1.174 178.774 177.584 0.026 0.000 1.198 67 A CA 0.946 52.990 52.037 0.011 0.000 0.608 67 A CB -0.391 18.630 19.000 0.034 0.000 0.839 67 A HN 0.647 nan 8.150 nan 0.000 0.443 68 T N -1.551 113.022 114.554 0.031 0.000 2.923 68 T HA 0.493 4.843 4.350 -0.000 0.000 0.311 68 T C -0.008 174.687 174.700 -0.009 0.000 1.183 68 T CA 0.018 62.136 62.100 0.031 0.000 1.020 68 T CB 1.442 70.382 68.868 0.121 0.000 1.165 68 T HN 0.625 nan 8.240 nan 0.000 0.482 69 T N 0.356 114.873 114.554 -0.061 0.000 2.793 69 T HA 0.474 4.824 4.350 -0.000 0.000 0.299 69 T C 1.789 176.405 174.700 -0.140 0.000 1.038 69 T CA 0.230 62.280 62.100 -0.084 0.000 0.948 69 T CB -0.088 68.726 68.868 -0.090 0.000 1.231 69 T HN 0.638 nan 8.240 nan 0.000 0.538 70 G N -0.479 108.244 108.800 -0.127 0.000 2.552 70 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 70 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 70 G C 1.226 175.935 174.900 -0.318 0.000 1.240 70 G CA 0.682 45.692 45.100 -0.150 0.000 0.796 70 G HN 0.871 nan 8.290 nan 0.000 0.568 71 E N 0.900 120.942 120.200 -0.264 0.000 2.501 71 E HA -0.008 4.342 4.350 -0.000 0.000 0.203 71 E C 1.741 178.056 176.600 -0.476 0.000 1.072 71 E CA 0.467 56.684 56.400 -0.305 0.000 0.885 71 E CB -0.558 29.044 29.700 -0.164 0.000 0.813 71 E HN 0.515 nan 8.360 nan 0.000 0.556 72 G N 1.073 109.507 108.800 -0.609 0.000 2.160 72 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.251 72 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.251 72 G C 0.190 174.992 174.900 -0.164 0.000 1.008 72 G CA 0.460 45.212 45.100 -0.579 0.000 0.724 72 G HN 0.354 nan 8.290 nan 0.000 0.514 73 V N 0.766 120.603 119.914 -0.128 0.000 2.470 73 V HA 0.554 4.674 4.120 -0.000 0.000 0.276 73 V C 0.873 176.949 176.094 -0.029 0.000 1.040 73 V CA -0.323 61.944 62.300 -0.054 0.000 1.008 73 V CB 1.225 33.015 31.823 -0.056 0.000 0.990 73 V HN 0.559 nan 8.190 nan 0.000 0.477 74 V N 6.341 126.256 119.914 0.001 0.000 2.555 74 V HA 0.168 4.288 4.120 -0.000 0.000 0.286 74 V C 0.892 176.973 176.094 -0.022 0.000 1.044 74 V CA 0.194 62.499 62.300 0.008 0.000 1.026 74 V CB 1.274 33.118 31.823 0.035 0.000 0.981 74 V HN 1.001 nan 8.190 nan 0.000 0.480 75 S N 3.701 119.383 115.700 -0.031 0.000 2.465 75 S HA 0.342 4.812 4.470 -0.000 0.000 0.280 75 S C 0.314 174.862 174.600 -0.086 0.000 1.232 75 S CA -0.304 57.862 58.200 -0.058 0.000 1.066 75 S CB 0.027 63.194 63.200 -0.055 0.000 0.929 75 S HN 1.061 nan 8.310 nan 0.000 0.494 76 T N 1.396 115.877 114.554 -0.122 0.000 2.932 76 T HA 0.657 5.007 4.350 -0.000 0.000 0.289 76 T C 0.336 174.885 174.700 -0.252 0.000 1.039 76 T CA -0.815 61.169 62.100 -0.194 0.000 1.024 76 T CB 1.586 70.337 68.868 -0.196 0.000 1.090 76 T HN 0.272 nan 8.240 nan 0.000 0.496 77 V N 0.821 120.486 119.914 -0.415 0.000 3.485 77 V HA 0.313 4.433 4.120 -0.000 0.000 0.280 77 V C 0.081 175.734 176.094 -0.736 0.000 1.495 77 V CA -0.117 61.814 62.300 -0.615 0.000 1.018 77 V CB -0.118 31.233 31.823 -0.786 0.000 0.818 77 V HN 0.923 nan 8.190 nan 0.000 0.436 78 F N 0.064 119.905 119.950 -0.182 0.000 2.735 78 F HA 0.559 5.086 4.527 -0.000 0.000 0.304 78 F C 0.644 176.377 175.800 -0.111 0.000 1.119 78 F CA -0.069 57.861 58.000 -0.116 0.000 1.280 78 F CB 0.862 39.824 39.000 -0.062 0.000 0.994 78 F HN 0.045 nan 8.300 nan 0.000 0.520 79 S N -0.337 115.349 115.700 -0.023 0.000 2.546 79 S HA 0.384 4.854 4.470 -0.000 0.000 0.274 79 S C 0.056 174.632 174.600 -0.040 0.000 1.121 79 S CA -0.591 57.597 58.200 -0.019 0.000 0.887 79 S CB 1.039 64.213 63.200 -0.043 0.000 1.094 79 S HN 0.267 nan 8.310 nan 0.000 0.474 80 N N 1.637 120.325 118.700 -0.020 0.000 2.415 80 N HA 0.125 4.865 4.740 -0.000 0.000 0.174 80 N C -0.065 175.433 175.510 -0.021 0.000 1.048 80 N CA -0.124 52.911 53.050 -0.024 0.000 0.895 80 N CB 0.147 38.626 38.487 -0.012 0.000 1.036 80 N HN 0.650 nan 8.380 nan 0.000 0.449 81 E N 2.252 122.445 120.200 -0.012 0.000 2.351 81 E HA -0.053 4.297 4.350 -0.000 0.000 0.266 81 E C -0.292 176.300 176.600 -0.014 0.000 1.031 81 E CA -0.231 56.165 56.400 -0.006 0.000 0.911 81 E CB 0.458 30.161 29.700 0.006 0.000 0.986 81 E HN 0.193 nan 8.360 nan 0.000 0.446 82 E N 2.942 123.134 120.200 -0.013 0.000 2.414 82 E HA 0.032 4.382 4.350 -0.000 0.000 0.263 82 E C -1.105 175.494 176.600 -0.002 0.000 1.000 82 E CA -0.296 56.094 56.400 -0.016 0.000 0.914 82 E CB 0.731 30.421 29.700 -0.016 0.000 0.948 82 E HN 0.155 nan 8.360 nan 0.000 0.444 83 V N 5.587 125.499 119.914 -0.004 0.000 2.448 83 V HA 0.351 4.471 4.120 -0.000 0.000 0.295 83 V C -0.509 175.603 176.094 0.030 0.000 1.025 83 V CA -0.818 61.492 62.300 0.017 0.000 0.859 83 V CB 1.518 33.347 31.823 0.011 0.000 0.988 83 V HN 0.606 nan 8.190 nan 0.000 0.431 84 V N 7.071 127.024 119.914 0.064 0.000 2.540 84 V HA 0.664 4.784 4.120 -0.000 0.000 0.302 84 V C -0.949 175.251 176.094 0.177 0.000 1.035 84 V CA -0.687 61.663 62.300 0.083 0.000 0.873 84 V CB 1.791 33.647 31.823 0.055 0.000 0.992 84 V HN 0.781 nan 8.190 nan 0.000 0.428 85 L N 7.622 128.961 121.223 0.192 0.000 2.275 85 L HA 0.624 4.964 4.340 -0.000 0.000 0.288 85 L C -0.173 176.882 176.870 0.308 0.000 1.046 85 L CA 0.335 55.353 54.840 0.297 0.000 0.805 85 L CB 0.970 43.166 42.059 0.228 0.000 1.193 85 L HN 0.713 nan 8.230 nan 0.000 0.426 86 K N 2.994 123.546 120.400 0.253 0.000 2.281 86 K HA 0.327 4.646 4.320 -0.000 0.000 0.242 86 K C 0.146 176.673 176.600 -0.121 0.000 0.971 86 K CA -0.835 55.446 56.287 -0.011 0.000 0.834 86 K CB 1.707 34.041 32.500 -0.278 0.000 1.181 86 K HN 0.505 nan 8.250 nan 0.000 0.435 87 Q N 1.827 121.552 119.800 -0.125 0.000 2.047 87 Q HA -0.317 4.023 4.340 -0.000 0.000 0.211 87 Q C 1.472 177.349 176.000 -0.205 0.000 1.005 87 Q CA 2.402 58.107 55.803 -0.164 0.000 0.866 87 Q CB -0.392 28.267 28.738 -0.131 0.000 0.938 87 Q HN 0.784 nan 8.270 nan 0.000 0.414 88 D N -1.519 118.730 120.400 -0.252 0.000 2.158 88 D HA -0.236 4.404 4.640 -0.000 0.000 0.197 88 D C 1.586 177.699 176.300 -0.311 0.000 0.995 88 D CA 1.668 55.513 54.000 -0.259 0.000 0.846 88 D CB -0.144 40.500 40.800 -0.261 0.000 0.941 88 D HN 0.633 nan 8.370 nan 0.000 0.456 89 H N -0.124 118.724 119.070 -0.369 0.000 2.352 89 H HA -0.065 4.491 4.556 -0.000 0.000 0.299 89 H C 2.307 177.094 175.328 -0.902 0.000 1.097 89 H CA 0.806 56.342 56.048 -0.853 0.000 1.311 89 H CB 0.070 29.348 29.762 -0.808 0.000 1.377 89 H HN 0.163 nan 8.280 nan 0.000 0.504 90 L N 0.367 121.381 121.223 -0.349 0.000 2.395 90 L HA -0.114 4.226 4.340 -0.000 0.000 0.218 90 L C 1.504 178.279 176.870 -0.157 0.000 1.130 90 L CA 0.397 55.102 54.840 -0.225 0.000 0.826 90 L CB -0.065 41.906 42.059 -0.147 0.000 0.941 90 L HN 0.366 nan 8.230 nan 0.000 0.451 91 D N 0.458 120.763 120.400 -0.158 0.000 2.123 91 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 91 D C 1.939 178.203 176.300 -0.061 0.000 0.976 91 D CA 0.897 54.839 54.000 -0.097 0.000 0.831 91 D CB 0.036 40.781 40.800 -0.092 0.000 0.974 91 D HN 0.108 nan 8.370 nan 0.000 0.469 92 R N 0.037 120.495 120.500 -0.070 0.000 2.395 92 R HA 0.037 4.377 4.340 -0.000 0.000 0.203 92 R C 0.282 176.632 176.300 0.082 0.000 1.076 92 R CA 0.390 56.503 56.100 0.021 0.000 1.059 92 R CB -0.084 30.262 30.300 0.077 0.000 0.860 92 R HN -0.091 nan 8.270 nan 0.000 0.476 93 T N 1.121 115.700 114.554 0.042 0.000 2.824 93 T HA 0.346 4.696 4.350 -0.000 0.000 0.280 93 T C -2.471 172.250 174.700 0.035 0.000 0.995 93 T CA -2.219 59.922 62.100 0.068 0.000 1.009 93 T CB 1.528 70.427 68.868 0.053 0.000 0.955 93 T HN -0.173 nan 8.240 nan 0.000 0.452 94 P HA 0.076 nan 4.420 nan 0.000 0.270 94 P C 0.289 177.622 177.300 0.055 0.000 1.216 94 P CA -0.014 63.136 63.100 0.084 0.000 0.788 94 P CB 0.402 32.193 31.700 0.151 0.000 0.883 95 A N 2.204 125.095 122.820 0.118 0.000 1.933 95 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 95 A C 1.731 179.366 177.584 0.084 0.000 1.175 95 A CA 1.718 53.804 52.037 0.081 0.000 0.628 95 A CB -1.508 17.540 19.000 0.081 0.000 0.814 95 A HN 0.791 nan 8.150 nan 0.000 0.444 96 H N -1.772 117.301 119.070 0.005 0.000 2.547 96 H HA 0.083 4.639 4.556 -0.000 0.000 0.266 96 H C 0.582 175.913 175.328 0.004 0.000 0.988 96 H CA 0.398 56.450 56.048 0.005 0.000 1.147 96 H CB -1.552 28.219 29.762 0.015 0.000 1.365 96 H HN 0.351 nan 8.280 nan 0.000 0.589 97 C N 2.367 121.462 119.300 -0.341 0.000 2.629 97 C HA 0.406 4.866 4.460 -0.000 0.000 0.410 97 C C 0.372 175.255 174.990 -0.178 0.000 1.339 97 C CA -0.442 58.394 59.018 -0.303 0.000 1.810 97 C CB -0.601 27.020 27.740 -0.198 0.000 2.549 97 C HN 0.321 nan 8.230 nan 0.000 0.589 98 V N 8.133 127.936 119.914 -0.186 0.000 2.513 98 V HA 0.493 4.613 4.120 -0.000 0.000 0.299 98 V C 0.127 176.022 176.094 -0.332 0.000 1.035 98 V CA -0.320 61.808 62.300 -0.287 0.000 0.889 98 V CB 1.662 33.259 31.823 -0.376 0.000 0.988 98 V HN 0.735 nan 8.190 nan 0.000 0.440 99 I N 3.996 124.346 120.570 -0.366 0.000 2.460 99 I HA 0.527 4.697 4.170 -0.000 0.000 0.298 99 I C -0.887 174.979 176.117 -0.419 0.000 0.989 99 I CA -0.202 60.947 61.300 -0.253 0.000 1.173 99 I CB 1.396 39.331 38.000 -0.109 0.000 1.338 99 I HN 0.391 nan 8.210 nan 0.000 0.456 100 F N 3.352 123.326 119.950 0.041 0.000 2.520 100 F HA 0.617 5.144 4.527 -0.000 0.000 0.322 100 F C 0.335 176.164 175.800 0.047 0.000 1.103 100 F CA -0.371 57.657 58.000 0.047 0.000 0.926 100 F CB 2.136 41.167 39.000 0.052 0.000 1.154 100 F HN 0.452 nan 8.300 nan 0.000 0.453 101 S N 0.995 116.836 115.700 0.234 0.000 2.705 101 S HA 0.718 5.188 4.470 -0.000 0.000 0.280 101 S C 0.395 175.061 174.600 0.110 0.000 1.174 101 S CA -0.034 58.244 58.200 0.130 0.000 0.823 101 S CB 1.216 64.457 63.200 0.069 0.000 1.162 101 S HN 0.751 nan 8.310 nan 0.000 0.487 102 G N 1.079 109.863 108.800 -0.026 0.000 2.670 102 G HA2 0.258 4.218 3.960 -0.000 0.000 0.219 102 G HA3 0.258 4.218 3.960 -0.000 0.000 0.219 102 G C 0.643 175.481 174.900 -0.104 0.000 1.342 102 G CA 0.577 45.569 45.100 -0.180 0.000 0.902 102 G HN 0.894 nan 8.290 nan 0.000 0.553 103 I N -1.107 119.340 120.570 -0.205 0.000 3.062 103 I HA 0.589 4.759 4.170 -0.000 0.000 0.318 103 I C 0.663 176.777 176.117 -0.006 0.000 1.026 103 I CA -0.758 60.506 61.300 -0.060 0.000 1.096 103 I CB 1.475 39.424 38.000 -0.086 0.000 1.348 103 I HN 0.206 nan 8.210 nan 0.000 0.543 104 S N 1.535 117.249 115.700 0.023 0.000 2.587 104 S HA 0.126 4.596 4.470 -0.000 0.000 0.260 104 S C -0.242 174.372 174.600 0.022 0.000 1.353 104 S CA -0.250 57.966 58.200 0.028 0.000 0.995 104 S CB -0.063 63.157 63.200 0.035 0.000 0.912 104 S HN 0.951 nan 8.310 nan 0.000 0.568 105 N N 0.920 119.639 118.700 0.031 0.000 3.343 105 N HA 0.163 4.903 4.740 -0.000 0.000 0.225 105 N C 0.250 175.793 175.510 0.055 0.000 1.096 105 N CA 0.035 53.112 53.050 0.046 0.000 1.040 105 N CB 0.549 39.072 38.487 0.060 0.000 1.611 105 N HN 0.591 nan 8.380 nan 0.000 0.689 106 A N 3.290 126.145 122.820 0.059 0.000 1.917 106 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 106 A C 1.624 179.248 177.584 0.067 0.000 1.182 106 A CA 1.654 53.723 52.037 0.052 0.000 0.633 106 A CB -0.930 18.100 19.000 0.051 0.000 0.819 106 A HN 0.821 nan 8.150 nan 0.000 0.448 107 Y N -0.255 120.039 120.300 -0.009 0.000 2.181 107 Y HA -0.124 4.426 4.550 -0.000 0.000 0.288 107 Y C 2.057 177.949 175.900 -0.013 0.000 1.146 107 Y CA 1.864 59.957 58.100 -0.012 0.000 1.164 107 Y CB -0.152 38.302 38.460 -0.011 0.000 0.982 107 Y HN 0.242 nan 8.280 nan 0.000 0.515 108 L N -0.071 121.153 121.223 0.002 0.000 2.109 108 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 108 L C 2.097 178.896 176.870 -0.119 0.000 1.086 108 L CA 1.665 56.456 54.840 -0.082 0.000 0.760 108 L CB -0.300 41.781 42.059 0.036 0.000 0.910 108 L HN 0.345 nan 8.230 nan 0.000 0.437 109 E N -0.378 119.781 120.200 -0.068 0.000 2.106 109 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 109 E C 1.672 178.216 176.600 -0.094 0.000 0.984 109 E CA 0.898 57.261 56.400 -0.063 0.000 0.806 109 E CB 0.047 29.730 29.700 -0.028 0.000 0.750 109 E HN 0.424 nan 8.360 nan 0.000 0.458 110 N N 1.185 119.813 118.700 -0.120 0.000 2.003 110 N HA -0.217 4.523 4.740 -0.000 0.000 0.198 110 N C 1.950 177.350 175.510 -0.184 0.000 1.073 110 N CA 1.764 54.725 53.050 -0.147 0.000 0.875 110 N CB -0.467 37.905 38.487 -0.191 0.000 1.074 110 N HN 0.256 nan 8.380 nan 0.000 0.435 111 I N -2.492 117.898 120.570 -0.300 0.000 2.800 111 I HA -0.078 4.092 4.170 -0.000 0.000 0.266 111 I C 1.719 177.723 176.117 -0.189 0.000 1.249 111 I CA 1.395 62.526 61.300 -0.280 0.000 1.458 111 I CB -0.276 37.469 38.000 -0.425 0.000 1.093 111 I HN 0.063 nan 8.210 nan 0.000 0.466 112 A N 1.357 124.081 122.820 -0.161 0.000 1.911 112 A HA 0.350 4.670 4.320 -0.000 0.000 0.212 112 A C 2.564 180.093 177.584 -0.092 0.000 1.189 112 A CA 0.973 52.942 52.037 -0.115 0.000 0.639 112 A CB -0.777 18.164 19.000 -0.099 0.000 0.839 112 A HN 0.503 nan 8.150 nan 0.000 0.449 113 A N -0.513 122.255 122.820 -0.086 0.000 1.972 113 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 113 A C 2.139 179.684 177.584 -0.065 0.000 1.169 113 A CA 1.798 53.796 52.037 -0.066 0.000 0.635 113 A CB -0.500 18.466 19.000 -0.056 0.000 0.810 113 A HN 0.640 nan 8.150 nan 0.000 0.446 114 Q N -0.845 118.906 119.800 -0.081 0.000 2.172 114 Q HA 0.059 4.399 4.340 -0.000 0.000 0.200 114 Q C 1.725 177.681 176.000 -0.073 0.000 0.964 114 Q CA 1.117 56.874 55.803 -0.077 0.000 0.855 114 Q CB -0.213 28.470 28.738 -0.093 0.000 0.918 114 Q HN 0.580 nan 8.270 nan 0.000 0.444 115 A N 0.137 122.908 122.820 -0.082 0.000 2.275 115 A HA 0.124 4.444 4.320 -0.000 0.000 0.212 115 A C 0.088 177.637 177.584 -0.058 0.000 1.201 115 A CA 0.107 52.099 52.037 -0.075 0.000 0.843 115 A CB 0.024 18.969 19.000 -0.092 0.000 0.873 115 A HN 0.400 nan 8.150 nan 0.000 0.492 116 K N -0.086 120.282 120.400 -0.054 0.000 3.077 116 K HA -0.161 4.159 4.320 -0.000 0.000 0.264 116 K C -0.687 175.887 176.600 -0.044 0.000 1.008 116 K CA 0.734 56.995 56.287 -0.042 0.000 0.740 116 K CB -1.037 31.445 32.500 -0.030 0.000 1.273 116 K HN 0.456 nan 8.250 nan 0.000 0.477 117 R N 1.237 121.702 120.500 -0.059 0.000 2.637 117 R HA 0.298 4.638 4.340 -0.000 0.000 0.291 117 R C -0.064 176.186 176.300 -0.083 0.000 0.963 117 R CA -0.951 55.108 56.100 -0.069 0.000 0.901 117 R CB 1.416 31.670 30.300 -0.077 0.000 1.160 117 R HN 0.117 nan 8.270 nan 0.000 0.457 118 K N 2.282 122.623 120.400 -0.098 0.000 2.322 118 K HA 0.165 4.485 4.320 -0.000 0.000 0.283 118 K C -0.760 175.742 176.600 -0.163 0.000 1.042 118 K CA -0.432 55.788 56.287 -0.113 0.000 0.958 118 K CB 0.564 32.999 32.500 -0.109 0.000 0.984 118 K HN 0.306 nan 8.250 nan 0.000 0.473 119 L N 6.060 127.206 121.223 -0.128 0.000 2.294 119 L HA 0.292 4.632 4.340 -0.000 0.000 0.283 119 L C -1.303 175.506 176.870 -0.102 0.000 1.015 119 L CA -0.519 54.244 54.840 -0.130 0.000 0.831 119 L CB 1.563 43.577 42.059 -0.074 0.000 1.217 119 L HN 0.372 nan 8.230 nan 0.000 0.420 120 V N 5.671 125.492 119.914 -0.156 0.000 2.406 120 V HA 0.312 4.432 4.120 -0.000 0.000 0.272 120 V C 0.196 176.368 176.094 0.130 0.000 1.043 120 V CA -0.552 61.753 62.300 0.008 0.000 0.915 120 V CB 1.110 32.984 31.823 0.084 0.000 0.988 120 V HN 0.633 nan 8.190 nan 0.000 0.466 121 K N 5.621 126.098 120.400 0.127 0.000 2.296 121 K HA 0.382 4.702 4.320 -0.000 0.000 0.257 121 K C 0.881 177.603 176.600 0.203 0.000 1.088 121 K CA -0.265 56.109 56.287 0.145 0.000 0.980 121 K CB 0.854 33.414 32.500 0.100 0.000 1.430 121 K HN 0.570 nan 8.250 nan 0.000 0.441 122 L N 1.280 122.661 121.223 0.264 0.000 2.013 122 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 122 L C 1.562 178.621 176.870 0.315 0.000 1.073 122 L CA 1.449 56.462 54.840 0.287 0.000 0.753 122 L CB -0.295 41.947 42.059 0.305 0.000 0.890 122 L HN 0.576 nan 8.230 nan 0.000 0.432 123 F N 0.446 120.443 119.950 0.078 0.000 2.494 123 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 123 F C 2.243 178.077 175.800 0.056 0.000 1.106 123 F CA 0.976 59.014 58.000 0.065 0.000 1.452 123 F CB -0.468 38.567 39.000 0.059 0.000 1.085 123 F HN 0.205 nan 8.300 nan 0.000 0.569 124 E N -0.676 119.646 120.200 0.205 0.000 2.474 124 E HA 0.028 4.378 4.350 -0.000 0.000 0.194 124 E C 0.654 177.302 176.600 0.080 0.000 1.041 124 E CA -0.070 56.403 56.400 0.121 0.000 0.874 124 E CB 0.243 30.009 29.700 0.109 0.000 0.914 124 E HN 0.327 nan 8.360 nan 0.000 0.498 125 R N 1.111 121.661 120.500 0.082 0.000 2.560 125 R HA 0.100 4.440 4.340 -0.000 0.000 0.270 125 R C 0.454 176.764 176.300 0.016 0.000 1.074 125 R CA -0.447 55.687 56.100 0.055 0.000 1.140 125 R CB 0.546 30.889 30.300 0.072 0.000 1.073 125 R HN -0.055 nan 8.270 nan 0.000 0.527 126 D N 1.285 121.685 120.400 0.000 0.000 2.123 126 D HA -0.146 4.494 4.640 -0.000 0.000 0.200 126 D C 1.294 177.549 176.300 -0.074 0.000 0.976 126 D CA 1.478 55.457 54.000 -0.035 0.000 0.831 126 D CB -0.164 40.615 40.800 -0.035 0.000 0.974 126 D HN 0.597 nan 8.370 nan 0.000 0.469 127 D N 1.035 121.399 120.400 -0.060 0.000 2.117 127 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 127 D C 2.084 178.366 176.300 -0.031 0.000 0.987 127 D CA 0.504 54.428 54.000 -0.126 0.000 0.829 127 D CB -0.574 40.216 40.800 -0.015 0.000 0.961 127 D HN 0.171 nan 8.370 nan 0.000 0.460 128 I N 1.544 122.143 120.570 0.048 0.000 2.179 128 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 128 I C 2.687 178.742 176.117 -0.104 0.000 1.088 128 I CA 1.118 62.430 61.300 0.019 0.000 1.357 128 I CB -1.352 36.626 38.000 -0.036 0.000 1.051 128 I HN 0.076 nan 8.210 nan 0.000 0.409 129 A N 1.281 124.025 122.820 -0.126 0.000 1.883 129 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 129 A C 2.388 179.907 177.584 -0.109 0.000 1.186 129 A CA 1.697 53.651 52.037 -0.138 0.000 0.624 129 A CB -0.847 18.099 19.000 -0.090 0.000 0.822 129 A HN 0.373 nan 8.150 nan 0.000 0.444 130 I N -2.142 118.352 120.570 -0.127 0.000 2.142 130 I HA -0.291 3.879 4.170 -0.000 0.000 0.240 130 I C 2.467 178.516 176.117 -0.114 0.000 1.078 130 I CA 1.702 62.907 61.300 -0.159 0.000 1.343 130 I CB -0.574 37.275 38.000 -0.252 0.000 1.046 130 I HN 0.440 nan 8.210 nan 0.000 0.405 131 Y N 0.770 121.032 120.300 -0.063 0.000 2.207 131 Y HA -0.279 4.271 4.550 -0.000 0.000 0.287 131 Y C 2.424 178.284 175.900 -0.067 0.000 1.156 131 Y CA 1.182 59.248 58.100 -0.057 0.000 1.182 131 Y CB -0.373 38.053 38.460 -0.056 0.000 0.979 131 Y HN 0.242 nan 8.280 nan 0.000 0.521 132 N N -0.467 118.265 118.700 0.054 0.000 2.396 132 N HA -0.132 4.608 4.740 -0.000 0.000 0.180 132 N C 1.924 177.425 175.510 -0.015 0.000 1.028 132 N CA 1.196 54.228 53.050 -0.031 0.000 0.893 132 N CB -0.400 37.974 38.487 -0.189 0.000 0.967 132 N HN 0.368 nan 8.380 nan 0.000 0.440 133 S N 0.164 115.856 115.700 -0.014 0.000 2.400 133 S HA -0.097 4.373 4.470 -0.000 0.000 0.232 133 S C 1.953 176.567 174.600 0.025 0.000 1.025 133 S CA 0.625 58.824 58.200 -0.001 0.000 0.993 133 S CB -0.540 62.651 63.200 -0.014 0.000 0.808 133 S HN 0.267 nan 8.310 nan 0.000 0.478 134 I N 2.576 123.167 120.570 0.035 0.000 2.076 134 I HA -0.082 4.088 4.170 -0.000 0.000 0.237 134 I C -0.631 175.509 176.117 0.039 0.000 1.059 134 I CA 1.178 62.503 61.300 0.041 0.000 1.317 134 I CB -1.530 36.504 38.000 0.057 0.000 1.037 134 I HN 0.242 nan 8.210 nan 0.000 0.398 135 P HA -0.198 nan 4.420 nan 0.000 0.218 135 P C 1.788 179.116 177.300 0.047 0.000 1.148 135 P CA 1.918 65.042 63.100 0.040 0.000 0.822 135 P CB -0.249 31.475 31.700 0.041 0.000 0.784 136 T N -1.339 113.242 114.554 0.045 0.000 2.821 136 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 136 T C 1.737 176.485 174.700 0.079 0.000 1.046 136 T CA 1.891 64.025 62.100 0.058 0.000 1.139 136 T CB -1.299 67.599 68.868 0.049 0.000 0.871 136 T HN -0.073 nan 8.240 nan 0.000 0.454 137 V N 0.872 120.835 119.914 0.081 0.000 2.324 137 V HA -0.182 3.938 4.120 -0.000 0.000 0.250 137 V C 2.523 178.672 176.094 0.091 0.000 1.060 137 V CA 2.265 64.635 62.300 0.118 0.000 1.042 137 V CB -1.244 30.635 31.823 0.094 0.000 0.650 137 V HN 0.543 nan 8.190 nan 0.000 0.450 138 E N 1.335 121.566 120.200 0.050 0.000 2.110 138 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 138 E C 2.400 179.030 176.600 0.049 0.000 0.988 138 E CA 1.261 57.678 56.400 0.029 0.000 0.804 138 E CB -0.614 29.097 29.700 0.019 0.000 0.745 138 E HN 0.703 nan 8.360 nan 0.000 0.458 139 G N 1.039 109.878 108.800 0.065 0.000 2.476 139 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 139 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 139 G C 1.657 176.620 174.900 0.105 0.000 1.164 139 G CA 1.511 46.657 45.100 0.077 0.000 0.768 139 G HN 0.202 nan 8.290 nan 0.000 0.560 140 T N 1.247 115.886 114.554 0.142 0.000 2.777 140 T HA 0.083 4.433 4.350 -0.000 0.000 0.266 140 T C 1.586 176.451 174.700 0.275 0.000 1.040 140 T CA 0.305 62.530 62.100 0.209 0.000 1.141 140 T CB -0.077 68.951 68.868 0.267 0.000 0.868 140 T HN 0.188 nan 8.240 nan 0.000 0.444 144 A N 0.933 123.859 122.820 0.177 0.000 1.908 144 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 144 A C 1.956 179.562 177.584 0.038 0.000 1.181 144 A CA 2.001 54.123 52.037 0.141 0.000 0.627 144 A CB -0.595 18.554 19.000 0.248 0.000 0.818 144 A HN 0.390 nan 8.150 nan 0.000 0.445 145 I N 0.096 120.682 120.570 0.026 0.000 2.226 145 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 145 I C 2.754 178.827 176.117 -0.074 0.000 1.100 145 I CA 1.913 63.191 61.300 -0.036 0.000 1.374 145 I CB -0.405 37.580 38.000 -0.026 0.000 1.057 145 I HN 0.676 nan 8.210 nan 0.000 0.413 146 Q N -0.556 119.197 119.800 -0.080 0.000 2.392 146 Q HA -0.042 4.298 4.340 -0.000 0.000 0.203 146 Q C 1.181 176.994 176.000 -0.311 0.000 0.917 146 Q CA 0.737 56.429 55.803 -0.185 0.000 0.939 146 Q CB 0.047 28.656 28.738 -0.216 0.000 1.063 146 Q HN 0.570 nan 8.270 nan 0.000 0.516 147 H N 1.116 120.162 119.070 -0.040 0.000 2.594 147 H HA 0.197 4.753 4.556 -0.000 0.000 0.279 147 H C 0.147 175.431 175.328 -0.073 0.000 1.042 147 H CA 0.889 56.917 56.048 -0.034 0.000 1.177 147 H CB 0.980 30.738 29.762 -0.005 0.000 1.524 147 H HN 0.386 nan 8.280 nan 0.000 0.537 148 T N -1.300 113.198 114.554 -0.094 0.000 2.930 148 T HA 0.190 4.540 4.350 -0.000 0.000 0.290 148 T C 0.583 175.161 174.700 -0.204 0.000 1.052 148 T CA -0.838 61.102 62.100 -0.267 0.000 1.017 148 T CB 2.528 70.872 68.868 -0.874 0.000 1.137 148 T HN 0.036 nan 8.240 nan 0.000 0.511 149 D N -0.837 119.498 120.400 -0.108 0.000 2.369 149 D HA 0.134 4.774 4.640 -0.000 0.000 0.211 149 D C 0.225 176.564 176.300 0.065 0.000 1.077 149 D CA -0.218 53.785 54.000 0.005 0.000 0.842 149 D CB -0.522 40.324 40.800 0.077 0.000 0.947 149 D HN 0.735 nan 8.370 nan 0.000 0.509 150 Y N -2.205 118.122 120.300 0.045 0.000 2.598 150 Y HA 0.704 5.254 4.550 -0.000 0.000 0.340 150 Y C 0.145 176.081 175.900 0.060 0.000 1.038 150 Y CA -1.603 56.526 58.100 0.048 0.000 1.100 150 Y CB 0.718 39.209 38.460 0.052 0.000 1.281 150 Y HN -0.314 nan 8.280 nan 0.000 0.488 151 T N 2.146 116.854 114.554 0.256 0.000 2.869 151 T HA 0.256 4.606 4.350 -0.000 0.000 0.295 151 T C 1.290 176.156 174.700 0.277 0.000 0.987 151 T CA -0.164 62.042 62.100 0.176 0.000 1.109 151 T CB 0.237 69.188 68.868 0.139 0.000 0.932 151 T HN 0.760 nan 8.240 nan 0.000 0.518 152 I N 2.479 123.166 120.570 0.195 0.000 2.127 152 I HA -0.135 4.035 4.170 -0.000 0.000 0.241 152 I C 1.617 177.892 176.117 0.263 0.000 1.075 152 I CA 0.934 62.384 61.300 0.250 0.000 1.334 152 I CB -0.278 37.821 38.000 0.165 0.000 1.040 152 I HN 0.684 nan 8.210 nan 0.000 0.405 153 H N 1.639 120.774 119.070 0.109 0.000 3.140 153 H HA -0.060 4.496 4.556 -0.000 0.000 0.316 153 H C 1.184 176.572 175.328 0.100 0.000 0.986 153 H CA 1.122 57.221 56.048 0.086 0.000 1.397 153 H CB 0.413 30.207 29.762 0.053 0.000 1.377 153 H HN 0.494 nan 8.280 nan 0.000 0.585 154 G N 3.795 112.623 108.800 0.047 0.000 2.184 154 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.264 154 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.264 154 G C 0.525 175.478 174.900 0.088 0.000 0.975 154 G CA 0.890 46.052 45.100 0.103 0.000 0.642 154 G HN 0.962 nan 8.290 nan 0.000 0.536 155 S N -0.697 115.074 115.700 0.119 0.000 2.686 155 S HA 0.726 5.196 4.470 -0.000 0.000 0.270 155 S C -0.102 174.536 174.600 0.063 0.000 1.194 155 S CA -0.505 57.749 58.200 0.090 0.000 0.990 155 S CB 1.624 64.954 63.200 0.217 0.000 1.029 155 S HN 0.256 nan 8.310 nan 0.000 0.560 156 Q N 0.557 120.376 119.800 0.032 0.000 2.325 156 Q HA 0.600 4.940 4.340 -0.000 0.000 0.262 156 Q C -1.274 174.749 176.000 0.037 0.000 0.968 156 Q CA -0.506 55.310 55.803 0.023 0.000 0.877 156 Q CB 1.602 30.333 28.738 -0.011 0.000 1.253 156 Q HN 0.544 nan 8.270 nan 0.000 0.448 157 V N 1.337 121.272 119.914 0.035 0.000 2.638 157 V HA 0.744 4.864 4.120 -0.000 0.000 0.306 157 V C -0.715 175.375 176.094 -0.008 0.000 1.052 157 V CA -0.900 61.401 62.300 0.001 0.000 0.885 157 V CB 1.967 33.785 31.823 -0.008 0.000 0.999 157 V HN 0.806 nan 8.190 nan 0.000 0.424 158 A N 4.591 127.398 122.820 -0.020 0.000 2.318 158 A HA 0.866 5.186 4.320 -0.000 0.000 0.324 158 A C -0.833 176.751 177.584 -0.001 0.000 1.170 158 A CA -0.529 51.533 52.037 0.042 0.000 0.810 158 A CB 1.483 20.522 19.000 0.065 0.000 1.198 158 A HN 0.673 nan 8.150 nan 0.000 0.484 159 V N 3.659 123.587 119.914 0.024 0.000 2.417 159 V HA 0.287 4.407 4.120 -0.000 0.000 0.291 159 V C -0.759 175.332 176.094 -0.006 0.000 1.024 159 V CA -0.563 61.718 62.300 -0.032 0.000 0.861 159 V CB 1.287 33.075 31.823 -0.057 0.000 0.985 159 V HN 0.722 nan 8.190 nan 0.000 0.436 160 L N 4.914 126.130 121.223 -0.013 0.000 2.260 160 L HA 0.775 5.115 4.340 -0.000 0.000 0.289 160 L C 0.726 177.545 176.870 -0.086 0.000 1.057 160 L CA 0.608 55.428 54.840 -0.033 0.000 0.811 160 L CB 0.245 42.311 42.059 0.012 0.000 1.184 160 L HN 0.996 nan 8.230 nan 0.000 0.429 161 G N 3.490 112.201 108.800 -0.149 0.000 2.879 161 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.686 161 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.686 161 G C -0.585 174.200 174.900 -0.192 0.000 1.115 161 G CA -0.642 44.364 45.100 -0.157 0.000 0.770 161 G HN 0.576 nan 8.290 nan 0.000 0.601 162 L N 3.100 124.141 121.223 -0.303 0.000 3.108 162 L HA 0.590 4.930 4.340 -0.000 0.000 0.251 162 L C 1.469 178.055 176.870 -0.474 0.000 1.315 162 L CA 0.844 55.441 54.840 -0.404 0.000 1.048 162 L CB -0.103 41.651 42.059 -0.509 0.000 1.432 162 L HN 1.062 nan 8.230 nan 0.000 0.543 163 G N -0.528 108.113 108.800 -0.266 0.000 2.485 163 G HA2 0.072 4.032 3.960 -0.000 0.000 0.260 163 G HA3 0.072 4.032 3.960 -0.000 0.000 0.260 163 G C 0.846 175.671 174.900 -0.126 0.000 1.459 163 G CA -0.317 44.682 45.100 -0.169 0.000 1.060 163 G HN 0.378 nan 8.290 nan 0.000 0.546 164 R N -1.063 119.390 120.500 -0.077 0.000 2.091 164 R HA -0.103 4.237 4.340 -0.000 0.000 0.238 164 R C 2.915 179.174 176.300 -0.068 0.000 1.136 164 R CA 2.152 58.209 56.100 -0.071 0.000 0.959 164 R CB -0.647 29.616 30.300 -0.062 0.000 0.856 164 R HN 0.629 nan 8.270 nan 0.000 0.437 165 T N -1.821 112.699 114.554 -0.056 0.000 2.894 165 T HA 0.078 4.428 4.350 -0.000 0.000 0.258 165 T C 1.441 176.119 174.700 -0.037 0.000 1.043 165 T CA 0.400 62.477 62.100 -0.037 0.000 1.141 165 T CB -0.511 68.346 68.868 -0.019 0.000 0.873 165 T HN 0.265 nan 8.240 nan 0.000 0.449 169 I N 2.533 123.144 120.570 0.068 0.000 2.179 169 I HA -0.084 4.086 4.170 -0.000 0.000 0.242 169 I C 2.816 179.047 176.117 0.189 0.000 1.088 169 I CA 1.809 63.200 61.300 0.151 0.000 1.357 169 I CB -0.209 37.843 38.000 0.088 0.000 1.051 169 I HN 0.396 nan 8.210 nan 0.000 0.409 170 A N 0.273 123.143 122.820 0.083 0.000 1.898 170 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 170 A C 2.428 180.073 177.584 0.101 0.000 1.181 170 A CA 1.537 53.622 52.037 0.081 0.000 0.620 170 A CB -0.585 18.424 19.000 0.015 0.000 0.819 170 A HN 0.309 nan 8.150 nan 0.000 0.442 171 R N -0.706 119.833 120.500 0.064 0.000 2.080 171 R HA -0.135 4.205 4.340 -0.000 0.000 0.236 171 R C 2.233 178.570 176.300 0.061 0.000 1.137 171 R CA 2.264 58.393 56.100 0.048 0.000 0.943 171 R CB -0.634 29.680 30.300 0.023 0.000 0.846 171 R HN 0.510 nan 8.270 nan 0.000 0.431 172 T N 0.402 114.999 114.554 0.070 0.000 2.746 172 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 172 T C 1.515 176.202 174.700 -0.023 0.000 1.039 172 T CA 1.441 63.550 62.100 0.016 0.000 1.142 172 T CB -0.345 68.521 68.868 -0.004 0.000 0.866 172 T HN 0.145 nan 8.240 nan 0.000 0.444 173 F N 1.777 121.733 119.950 0.011 0.000 2.126 173 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 173 F C 2.656 178.458 175.800 0.004 0.000 1.096 173 F CA 1.018 59.027 58.000 0.016 0.000 1.255 173 F CB -0.647 38.367 39.000 0.023 0.000 0.997 173 F HN 0.141 nan 8.300 nan 0.000 0.479 174 A N -0.340 122.570 122.820 0.150 0.000 1.930 174 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 174 A C 2.342 179.935 177.584 0.015 0.000 1.175 174 A CA 1.583 53.662 52.037 0.070 0.000 0.627 174 A CB -1.236 17.797 19.000 0.054 0.000 0.815 174 A HN 0.304 nan 8.150 nan 0.000 0.443 175 A N -1.163 121.660 122.820 0.006 0.000 2.014 175 A HA 0.107 4.427 4.320 -0.000 0.000 0.218 175 A C 1.801 179.369 177.584 -0.026 0.000 1.163 175 A CA 1.287 53.317 52.037 -0.012 0.000 0.652 175 A CB -0.356 18.637 19.000 -0.012 0.000 0.808 175 A HN 0.410 nan 8.150 nan 0.000 0.449 176 L N -1.075 120.117 121.223 -0.053 0.000 2.610 176 L HA 0.225 4.565 4.340 -0.000 0.000 0.232 176 L C 1.630 178.483 176.870 -0.029 0.000 1.149 176 L CA 1.230 56.036 54.840 -0.057 0.000 0.872 176 L CB -0.272 41.681 42.059 -0.177 0.000 0.992 176 L HN 0.629 nan 8.230 nan 0.000 0.447 177 G N -2.007 106.731 108.800 -0.104 0.000 2.176 177 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.232 177 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.232 177 G C 0.576 175.300 174.900 -0.293 0.000 0.986 177 G CA 0.106 44.992 45.100 -0.356 0.000 0.643 177 G HN 0.698 nan 8.290 nan 0.000 0.522 178 A N -0.111 122.678 122.820 -0.053 0.000 2.346 178 A HA 0.588 4.908 4.320 -0.000 0.000 0.252 178 A C 0.492 178.088 177.584 0.019 0.000 1.089 178 A CA -0.105 51.959 52.037 0.046 0.000 0.797 178 A CB 0.248 19.373 19.000 0.209 0.000 1.047 178 A HN 0.338 nan 8.150 nan 0.000 0.494 179 N N 0.790 119.510 118.700 0.033 0.000 2.469 179 N HA 0.296 5.036 4.740 -0.000 0.000 0.239 179 N C -1.165 174.373 175.510 0.047 0.000 1.053 179 N CA 0.010 53.077 53.050 0.027 0.000 0.937 179 N CB 1.297 39.795 38.487 0.019 0.000 1.163 179 N HN 0.305 nan 8.380 nan 0.000 0.509 180 V N 3.580 123.526 119.914 0.053 0.000 2.394 180 V HA 0.214 4.334 4.120 -0.000 0.000 0.282 180 V C 0.517 176.648 176.094 0.061 0.000 1.031 180 V CA -0.650 61.688 62.300 0.062 0.000 0.881 180 V CB 1.292 33.163 31.823 0.079 0.000 0.982 180 V HN 0.506 nan 8.190 nan 0.000 0.451 181 K N 4.459 124.906 120.400 0.077 0.000 2.156 181 K HA 0.830 5.150 4.320 -0.000 0.000 0.250 181 K C -1.575 175.129 176.600 0.174 0.000 0.955 181 K CA -0.633 55.733 56.287 0.132 0.000 0.855 181 K CB 2.252 34.842 32.500 0.151 0.000 1.101 181 K HN 0.337 nan 8.250 nan 0.000 0.434 182 V N 0.985 120.981 119.914 0.136 0.000 2.588 182 V HA 0.480 4.600 4.120 -0.000 0.000 0.304 182 V C 0.015 175.816 176.094 -0.488 0.000 1.042 182 V CA -0.888 61.385 62.300 -0.044 0.000 0.877 182 V CB 1.812 33.573 31.823 -0.103 0.000 0.996 182 V HN 0.970 nan 8.190 nan 0.000 0.425 183 G N 2.304 110.600 108.800 -0.841 0.000 2.335 183 G HA2 0.775 4.734 3.960 -0.000 0.000 0.316 183 G HA3 0.775 4.734 3.960 -0.000 0.000 0.316 183 G C -0.335 174.150 174.900 -0.691 0.000 1.129 183 G CA 0.228 44.379 45.100 -1.582 0.000 0.899 183 G HN 1.166 nan 8.290 nan 0.000 0.448 184 A N 2.540 125.004 122.820 -0.594 0.000 2.507 184 A HA 0.876 5.196 4.320 -0.000 0.000 0.284 184 A C 0.945 178.244 177.584 -0.475 0.000 1.281 184 A CA -0.501 51.327 52.037 -0.348 0.000 0.744 184 A CB 1.356 20.259 19.000 -0.161 0.000 1.332 184 A HN 0.779 nan 8.150 nan 0.000 0.454 185 R N -0.834 119.463 120.500 -0.338 0.000 2.428 185 R HA 0.162 4.502 4.340 -0.000 0.000 0.193 185 R C 0.305 176.529 176.300 -0.127 0.000 0.852 185 R CA 1.012 56.826 56.100 -0.477 0.000 1.055 185 R CB -0.474 29.646 30.300 -0.299 0.000 1.343 185 R HN 0.738 nan 8.270 nan 0.000 0.655 186 S N 1.242 116.878 115.700 -0.106 0.000 2.549 186 S HA 0.146 4.616 4.470 -0.000 0.000 0.279 186 S C 0.749 175.297 174.600 -0.087 0.000 1.321 186 S CA -0.259 57.866 58.200 -0.124 0.000 1.054 186 S CB 1.755 64.772 63.200 -0.305 0.000 0.899 186 S HN 0.277 nan 8.310 nan 0.000 0.497 187 S N 2.980 118.653 115.700 -0.044 0.000 2.402 187 S HA -0.174 4.296 4.470 -0.000 0.000 0.233 187 S C 2.205 176.781 174.600 -0.040 0.000 1.030 187 S CA 1.267 59.455 58.200 -0.021 0.000 1.003 187 S CB -0.931 62.259 63.200 -0.016 0.000 0.813 187 S HN 0.963 nan 8.310 nan 0.000 0.477 188 A N 1.731 124.495 122.820 -0.093 0.000 1.858 188 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 188 A C 1.767 179.346 177.584 -0.007 0.000 1.190 188 A CA 1.714 53.701 52.037 -0.083 0.000 0.617 188 A CB -1.140 17.771 19.000 -0.147 0.000 0.827 188 A HN 0.673 nan 8.150 nan 0.000 0.443 189 H N -1.231 117.807 119.070 -0.053 0.000 2.353 189 H HA -0.133 4.423 4.556 -0.000 0.000 0.298 189 H C 1.897 177.180 175.328 -0.074 0.000 1.103 189 H CA 1.024 57.029 56.048 -0.070 0.000 1.293 189 H CB -0.074 29.630 29.762 -0.097 0.000 1.372 189 H HN 0.310 nan 8.280 nan 0.000 0.501 190 L N 0.608 121.857 121.223 0.044 0.000 2.083 190 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 190 L C 2.649 179.522 176.870 0.005 0.000 1.083 190 L CA 1.593 56.431 54.840 -0.002 0.000 0.752 190 L CB -1.174 40.883 42.059 -0.004 0.000 0.899 190 L HN 0.299 nan 8.230 nan 0.000 0.433 191 A N -0.766 122.061 122.820 0.012 0.000 1.873 191 A HA -0.233 4.087 4.320 -0.000 0.000 0.215 191 A C 2.513 180.104 177.584 0.012 0.000 1.186 191 A CA 1.684 53.727 52.037 0.010 0.000 0.616 191 A CB -0.443 18.560 19.000 0.006 0.000 0.823 191 A HN 0.326 nan 8.150 nan 0.000 0.442 192 R N -0.026 120.487 120.500 0.022 0.000 2.073 192 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 192 R C 1.844 178.147 176.300 0.005 0.000 1.134 192 R CA 1.680 57.791 56.100 0.018 0.000 0.952 192 R CB -0.657 29.664 30.300 0.034 0.000 0.850 192 R HN 0.542 nan 8.270 nan 0.000 0.433 193 I N -0.029 120.540 120.570 -0.003 0.000 2.087 193 I HA -0.405 3.765 4.170 -0.000 0.000 0.240 193 I C 2.549 178.664 176.117 -0.002 0.000 1.054 193 I CA 2.244 63.535 61.300 -0.015 0.000 1.311 193 I CB -0.789 37.191 38.000 -0.035 0.000 1.024 193 I HN 0.450 nan 8.210 nan 0.000 0.402 194 T N -0.008 114.547 114.554 0.002 0.000 2.833 194 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 194 T C 0.939 175.643 174.700 0.008 0.000 1.054 194 T CA 1.119 63.224 62.100 0.008 0.000 1.135 194 T CB -0.496 68.379 68.868 0.011 0.000 0.869 194 T HN 0.521 nan 8.240 nan 0.000 0.466 198 L N 0.605 121.837 121.223 0.015 0.000 2.440 198 L HA 0.727 5.067 4.340 -0.000 0.000 0.262 198 L C 0.498 177.384 176.870 0.026 0.000 1.072 198 L CA -1.264 53.589 54.840 0.022 0.000 0.798 198 L CB 1.444 43.514 42.059 0.020 0.000 1.307 198 L HN -0.131 nan 8.230 nan 0.000 0.475 199 V N 2.841 122.779 119.914 0.040 0.000 2.370 199 V HA 0.416 4.536 4.120 -0.000 0.000 0.279 199 V C -2.253 173.878 176.094 0.062 0.000 1.029 199 V CA -1.290 61.041 62.300 0.052 0.000 0.870 199 V CB 1.434 33.297 31.823 0.066 0.000 0.984 199 V HN 0.641 nan 8.190 nan 0.000 0.451 200 P HA 0.522 nan 4.420 nan 0.000 0.298 200 P C -1.202 176.098 177.300 -0.000 0.000 1.314 200 P CA -0.442 62.648 63.100 -0.017 0.000 0.854 200 P CB 1.218 32.899 31.700 -0.032 0.000 1.019 201 F N -0.021 119.799 119.950 -0.217 0.000 2.588 201 F HA 0.574 5.101 4.527 -0.000 0.000 0.314 201 F C -0.376 175.359 175.800 -0.109 0.000 1.069 201 F CA -1.290 56.528 58.000 -0.304 0.000 0.931 201 F CB 1.282 39.763 39.000 -0.866 0.000 1.260 201 F HN 0.291 nan 8.300 nan 0.000 0.465 202 H N 1.560 120.601 119.070 -0.047 0.000 2.582 202 H HA 0.160 4.716 4.556 -0.000 0.000 0.345 202 H C 0.906 176.247 175.328 0.022 0.000 1.104 202 H CA 0.765 56.770 56.048 -0.073 0.000 1.390 202 H CB 2.171 31.941 29.762 0.013 0.000 1.461 202 H HN 0.968 nan 8.280 nan 0.000 0.551 203 T N 0.774 115.173 114.554 -0.259 0.000 2.977 203 T HA -0.131 4.219 4.350 -0.000 0.000 0.271 203 T C 1.091 175.929 174.700 0.230 0.000 1.105 203 T CA 1.073 63.177 62.100 0.006 0.000 1.116 203 T CB 0.092 68.884 68.868 -0.127 0.000 0.878 203 T HN 0.494 nan 8.240 nan 0.000 0.509 204 D N 2.063 122.719 120.400 0.427 0.000 2.117 204 D HA -0.080 4.560 4.640 -0.000 0.000 0.197 204 D C 1.688 178.127 176.300 0.232 0.000 0.987 204 D CA 0.999 55.168 54.000 0.282 0.000 0.829 204 D CB -0.163 40.759 40.800 0.204 0.000 0.961 204 D HN 0.515 nan 8.370 nan 0.000 0.460 205 E N 0.635 121.028 120.200 0.321 0.000 2.321 205 E HA -0.003 4.347 4.350 -0.000 0.000 0.189 205 E C 1.734 178.531 176.600 0.328 0.000 1.125 205 E CA -0.179 56.412 56.400 0.317 0.000 1.005 205 E CB -0.102 29.870 29.700 0.454 0.000 1.140 205 E HN 0.248 nan 8.360 nan 0.000 0.457 206 L N 1.032 122.427 121.223 0.287 0.000 2.083 206 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 206 L C 2.139 179.039 176.870 0.049 0.000 1.083 206 L CA 1.742 56.718 54.840 0.227 0.000 0.752 206 L CB -0.228 41.970 42.059 0.232 0.000 0.899 206 L HN -0.027 nan 8.230 nan 0.000 0.433 207 K N -0.400 120.023 120.400 0.039 0.000 2.000 207 K HA -0.237 4.083 4.320 -0.000 0.000 0.218 207 K C 1.959 178.518 176.600 -0.068 0.000 1.053 207 K CA 2.037 58.316 56.287 -0.012 0.000 0.946 207 K CB -0.162 32.334 32.500 -0.007 0.000 0.723 207 K HN 0.364 nan 8.250 nan 0.000 0.446 208 E N -0.143 119.994 120.200 -0.105 0.000 2.150 208 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 208 E C 1.857 178.241 176.600 -0.360 0.000 0.985 208 E CA 1.070 57.331 56.400 -0.231 0.000 0.814 208 E CB -0.198 29.325 29.700 -0.296 0.000 0.752 208 E HN 0.490 nan 8.360 nan 0.000 0.466 209 H N -0.463 118.441 119.070 -0.276 0.000 2.539 209 H HA 0.062 4.618 4.556 -0.000 0.000 0.267 209 H C 1.649 176.732 175.328 -0.408 0.000 0.982 209 H CA 0.755 56.523 56.048 -0.467 0.000 1.146 209 H CB 0.735 29.876 29.762 -1.036 0.000 1.382 209 H HN 0.048 nan 8.280 nan 0.000 0.577 210 V N -2.986 116.819 119.914 -0.182 0.000 3.477 210 V HA 0.172 4.292 4.120 -0.000 0.000 0.297 210 V C 1.805 177.852 176.094 -0.078 0.000 1.433 210 V CA -0.319 61.912 62.300 -0.115 0.000 1.052 210 V CB 0.514 32.293 31.823 -0.073 0.000 0.895 210 V HN -0.047 nan 8.190 nan 0.000 0.438 211 K N 1.464 121.810 120.400 -0.090 0.000 2.052 211 K HA -0.151 4.169 4.320 -0.000 0.000 0.215 211 K C 0.293 176.861 176.600 -0.053 0.000 1.053 211 K CA 2.100 58.347 56.287 -0.067 0.000 0.934 211 K CB -0.135 32.317 32.500 -0.080 0.000 0.717 211 K HN 0.596 nan 8.250 nan 0.000 0.450 212 D N 0.582 120.945 120.400 -0.062 0.000 2.749 212 D HA 0.192 4.832 4.640 -0.000 0.000 0.338 212 D C -0.333 175.937 176.300 -0.050 0.000 1.236 212 D CA -0.107 53.862 54.000 -0.051 0.000 0.845 212 D CB 0.167 40.937 40.800 -0.050 0.000 1.080 212 D HN 0.203 nan 8.370 nan 0.000 0.497 213 I N -3.144 117.401 120.570 -0.042 0.000 2.797 213 I HA 0.453 4.623 4.170 -0.000 0.000 0.307 213 I C 0.528 176.635 176.117 -0.017 0.000 1.033 213 I CA -0.766 60.514 61.300 -0.032 0.000 1.071 213 I CB 2.143 40.126 38.000 -0.028 0.000 1.255 213 I HN -0.332 nan 8.210 nan 0.000 0.445 214 D N 2.832 123.229 120.400 -0.005 0.000 2.197 214 D HA 0.267 4.907 4.640 -0.000 0.000 0.212 214 D C 0.353 176.734 176.300 0.136 0.000 0.963 214 D CA 1.638 55.657 54.000 0.032 0.000 0.864 214 D CB 0.557 41.331 40.800 -0.043 0.000 1.009 214 D HN 0.417 nan 8.370 nan 0.000 0.479 215 I N 0.170 120.799 120.570 0.099 0.000 2.582 215 I HA 0.200 4.370 4.170 -0.000 0.000 0.292 215 I C -0.885 175.224 176.117 -0.013 0.000 1.066 215 I CA -0.661 60.676 61.300 0.062 0.000 1.053 215 I CB 3.163 41.199 38.000 0.059 0.000 1.241 215 I HN -0.090 nan 8.210 nan 0.000 0.421 216 C N 8.011 127.301 119.300 -0.016 0.000 2.316 216 C HA 0.613 5.073 4.460 -0.000 0.000 0.324 216 C C -0.272 174.693 174.990 -0.041 0.000 1.226 216 C CA -0.458 58.544 59.018 -0.025 0.000 1.450 216 C CB -0.694 27.046 27.740 -0.000 0.000 2.123 216 C HN 0.614 nan 8.230 nan 0.000 0.454 217 I N 5.804 126.327 120.570 -0.079 0.000 2.321 217 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 217 I C -0.119 175.974 176.117 -0.039 0.000 0.998 217 I CA -0.086 61.164 61.300 -0.083 0.000 1.227 217 I CB 1.042 38.933 38.000 -0.181 0.000 1.368 217 I HN 0.641 nan 8.210 nan 0.000 0.466 218 N N 3.675 122.369 118.700 -0.010 0.000 2.456 218 N HA 0.327 5.067 4.740 -0.000 0.000 0.288 218 N C 0.121 175.631 175.510 0.001 0.000 1.059 218 N CA -0.085 52.965 53.050 -0.001 0.000 0.946 218 N CB 1.598 40.090 38.487 0.009 0.000 1.150 218 N HN 0.509 nan 8.380 nan 0.000 0.479 219 T N 2.303 116.849 114.554 -0.012 0.000 3.003 219 T HA 0.330 4.680 4.350 -0.000 0.000 0.261 219 T C 0.433 175.127 174.700 -0.010 0.000 1.003 219 T CA -0.156 61.936 62.100 -0.013 0.000 0.917 219 T CB -0.045 68.801 68.868 -0.035 0.000 1.084 219 T HN 0.445 nan 8.240 nan 0.000 0.522 220 I N 4.162 124.725 120.570 -0.011 0.000 2.379 220 I HA 0.206 4.376 4.170 -0.000 0.000 0.290 220 I C -2.164 173.957 176.117 0.007 0.000 1.063 220 I CA -2.220 59.074 61.300 -0.010 0.000 1.351 220 I CB 1.205 39.192 38.000 -0.021 0.000 1.410 220 I HN -0.132 nan 8.210 nan 0.000 0.505 221 P HA 0.129 nan 4.420 nan 0.000 0.225 221 P C -0.422 176.892 177.300 0.022 0.000 1.813 221 P CA 0.074 63.190 63.100 0.027 0.000 1.013 221 P CB 0.166 31.884 31.700 0.031 0.000 1.961 225 L N 4.512 125.699 121.223 -0.061 0.000 2.650 225 L HA 0.271 4.611 4.340 -0.000 0.000 0.239 225 L C 0.389 177.198 176.870 -0.101 0.000 1.412 225 L CA 0.184 54.980 54.840 -0.073 0.000 1.219 225 L CB -2.369 39.629 42.059 -0.101 0.000 1.534 225 L HN 0.529 nan 8.230 nan 0.000 0.430 226 N N -1.302 117.345 118.700 -0.087 0.000 2.326 226 N HA -0.066 4.674 4.740 -0.000 0.000 0.239 226 N C 0.923 176.330 175.510 -0.172 0.000 1.301 226 N CA -0.065 52.913 53.050 -0.119 0.000 0.909 226 N CB 0.375 38.804 38.487 -0.096 0.000 1.156 226 N HN 0.365 nan 8.380 nan 0.000 0.462 227 Q N -0.526 119.104 119.800 -0.283 0.000 2.077 227 Q HA -0.217 4.123 4.340 -0.000 0.000 0.206 227 Q C 1.092 176.835 176.000 -0.428 0.000 0.989 227 Q CA 2.765 58.208 55.803 -0.599 0.000 0.853 227 Q CB -0.552 27.761 28.738 -0.708 0.000 0.907 227 Q HN 0.848 nan 8.270 nan 0.000 0.418 228 T N 0.011 114.419 114.554 -0.243 0.000 2.803 228 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 228 T C 1.836 176.492 174.700 -0.073 0.000 1.052 228 T CA 1.461 63.482 62.100 -0.133 0.000 1.136 228 T CB -0.200 68.616 68.868 -0.087 0.000 0.864 228 T HN 0.121 nan 8.240 nan 0.000 0.467 229 V N 1.034 120.908 119.914 -0.066 0.000 2.446 229 V HA 0.063 4.183 4.120 -0.000 0.000 0.244 229 V C 2.426 178.521 176.094 0.002 0.000 1.039 229 V CA 0.938 63.224 62.300 -0.025 0.000 1.045 229 V CB -0.586 31.227 31.823 -0.017 0.000 0.681 229 V HN 0.416 nan 8.190 nan 0.000 0.459 230 L N 1.032 122.264 121.223 0.016 0.000 2.191 230 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 230 L C 2.707 179.684 176.870 0.177 0.000 1.103 230 L CA 1.632 56.539 54.840 0.112 0.000 0.769 230 L CB -0.688 41.505 42.059 0.224 0.000 0.908 230 L HN 0.546 nan 8.230 nan 0.000 0.438 231 S N -1.253 114.539 115.700 0.154 0.000 2.399 231 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 231 S C 1.298 175.947 174.600 0.081 0.000 1.022 231 S CA 0.649 58.950 58.200 0.168 0.000 0.983 231 S CB -0.112 63.147 63.200 0.098 0.000 0.803 231 S HN 0.335 nan 8.310 nan 0.000 0.480 235 P HA 0.077 nan 4.420 nan 0.000 0.229 235 P C 0.804 178.124 177.300 0.033 0.000 1.150 235 P CA 0.748 63.858 63.100 0.017 0.000 0.765 235 P CB 0.038 31.744 31.700 0.011 0.000 0.783 236 K N -1.324 119.093 120.400 0.027 0.000 2.574 236 K HA 0.022 4.342 4.320 -0.000 0.000 0.193 236 K C 0.219 176.857 176.600 0.063 0.000 1.035 236 K CA 0.649 56.959 56.287 0.038 0.000 0.982 236 K CB -0.195 32.305 32.500 0.000 0.000 0.795 236 K HN 0.163 nan 8.250 nan 0.000 0.491 237 T N 1.045 115.633 114.554 0.055 0.000 2.794 237 T HA 0.300 4.650 4.350 -0.000 0.000 0.280 237 T C -1.021 173.723 174.700 0.074 0.000 0.987 237 T CA -0.719 61.419 62.100 0.063 0.000 0.993 237 T CB 1.470 70.357 68.868 0.033 0.000 0.939 237 T HN -0.084 nan 8.240 nan 0.000 0.449 238 L N 4.922 126.201 121.223 0.094 0.000 2.257 238 L HA 0.574 4.914 4.340 -0.000 0.000 0.290 238 L C -0.889 176.006 176.870 0.043 0.000 1.044 238 L CA -0.358 54.525 54.840 0.070 0.000 0.810 238 L CB 0.146 42.259 42.059 0.091 0.000 1.193 238 L HN 0.611 nan 8.230 nan 0.000 0.425 239 I N 6.274 126.864 120.570 0.033 0.000 2.304 239 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 239 I C -0.876 175.263 176.117 0.036 0.000 1.018 239 I CA -0.564 60.755 61.300 0.031 0.000 1.260 239 I CB 1.188 39.211 38.000 0.038 0.000 1.390 239 I HN 0.383 nan 8.210 nan 0.000 0.475 240 L N 6.682 127.919 121.223 0.023 0.000 2.277 240 L HA 0.347 4.687 4.340 -0.000 0.000 0.284 240 L C -0.284 176.614 176.870 0.046 0.000 1.028 240 L CA -0.171 54.687 54.840 0.030 0.000 0.835 240 L CB 0.769 42.837 42.059 0.015 0.000 1.215 240 L HN 0.421 nan 8.230 nan 0.000 0.425 241 D N 3.422 123.879 120.400 0.095 0.000 2.373 241 D HA 0.256 4.896 4.640 -0.000 0.000 0.227 241 D C 0.578 176.941 176.300 0.105 0.000 1.091 241 D CA -0.174 53.897 54.000 0.118 0.000 0.840 241 D CB 1.179 42.113 40.800 0.223 0.000 1.060 241 D HN 0.391 nan 8.370 nan 0.000 0.502 242 L N 2.457 123.723 121.223 0.072 0.000 2.585 242 L HA 0.346 4.686 4.340 -0.000 0.000 0.226 242 L C 1.304 178.215 176.870 0.067 0.000 1.113 242 L CA -0.114 54.764 54.840 0.064 0.000 0.876 242 L CB 0.007 42.094 42.059 0.047 0.000 1.072 242 L HN 0.379 nan 8.230 nan 0.000 0.468 243 A N -0.282 122.582 122.820 0.073 0.000 2.448 243 A HA 0.248 4.567 4.320 -0.000 0.000 0.239 243 A C 0.634 178.266 177.584 0.081 0.000 1.080 243 A CA 0.009 52.087 52.037 0.069 0.000 0.779 243 A CB 0.155 19.195 19.000 0.065 0.000 1.026 243 A HN 0.131 nan 8.150 nan 0.000 0.499 244 S N 0.356 116.101 115.700 0.074 0.000 2.564 244 S HA 0.223 4.693 4.470 -0.000 0.000 0.278 244 S C 0.509 175.155 174.600 0.076 0.000 1.333 244 S CA -0.361 57.884 58.200 0.074 0.000 1.048 244 S CB 0.150 63.394 63.200 0.073 0.000 0.900 244 S HN 0.603 nan 8.310 nan 0.000 0.505 245 R N 3.025 123.565 120.500 0.067 0.000 2.566 245 R HA 0.016 4.356 4.340 -0.000 0.000 0.273 245 R C -1.627 174.714 176.300 0.069 0.000 0.981 245 R CA -0.499 55.641 56.100 0.066 0.000 1.091 245 R CB -0.275 30.047 30.300 0.036 0.000 0.924 245 R HN 0.454 nan 8.270 nan 0.000 0.411 246 P HA 0.125 nan 4.420 nan 0.000 0.253 246 P C 0.451 177.891 177.300 0.233 0.000 1.459 246 P CA 0.315 63.495 63.100 0.132 0.000 0.908 246 P CB 0.522 32.296 31.700 0.123 0.000 1.470 247 G N 0.428 109.336 108.800 0.179 0.000 2.598 247 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.244 247 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.244 247 G C 0.593 175.567 174.900 0.123 0.000 1.302 247 G CA -0.338 44.885 45.100 0.205 0.000 0.903 247 G HN 0.405 nan 8.290 nan 0.000 0.575 248 G N -1.103 107.737 108.800 0.067 0.000 3.228 248 G HA2 0.579 4.539 3.960 -0.000 0.000 0.245 248 G HA3 0.579 4.539 3.960 -0.000 0.000 0.245 248 G C 0.572 175.378 174.900 -0.157 0.000 1.051 248 G CA 1.754 46.836 45.100 -0.030 0.000 0.809 248 G HN 1.809 nan 8.290 nan 0.000 0.531 249 T N -1.252 113.061 114.554 -0.401 0.000 2.886 249 T HA 0.350 4.700 4.350 -0.000 0.000 0.292 249 T C -1.446 172.740 174.700 -0.858 0.000 1.012 249 T CA -0.592 61.147 62.100 -0.602 0.000 0.982 249 T CB 2.047 70.572 68.868 -0.572 0.000 1.018 249 T HN -0.131 nan 8.240 nan 0.000 0.451 250 D N 3.809 123.962 120.400 -0.412 0.000 2.422 250 D HA 0.079 4.719 4.640 -0.000 0.000 0.263 250 D C 0.723 176.919 176.300 -0.173 0.000 1.334 250 D CA -0.313 53.553 54.000 -0.224 0.000 1.105 250 D CB -0.606 40.139 40.800 -0.092 0.000 1.107 250 D HN 0.583 nan 8.370 nan 0.000 0.522 251 F N 2.474 122.460 119.950 0.061 0.000 2.102 251 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 251 F C 2.373 178.208 175.800 0.057 0.000 1.105 251 F CA 0.921 58.951 58.000 0.050 0.000 1.239 251 F CB -0.141 38.876 39.000 0.028 0.000 0.991 251 F HN 0.267 nan 8.300 nan 0.000 0.474 252 K N -0.311 120.232 120.400 0.238 0.000 2.020 252 K HA -0.293 4.027 4.320 -0.000 0.000 0.212 252 K C 1.999 178.680 176.600 0.134 0.000 1.050 252 K CA 2.262 58.642 56.287 0.156 0.000 0.929 252 K CB -1.172 31.408 32.500 0.132 0.000 0.714 252 K HN 0.295 nan 8.250 nan 0.000 0.443 253 Y N 1.784 122.101 120.300 0.029 0.000 2.181 253 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 253 Y C 2.488 178.393 175.900 0.010 0.000 1.146 253 Y CA 1.374 59.479 58.100 0.008 0.000 1.164 253 Y CB -0.318 38.134 38.460 -0.013 0.000 0.982 253 Y HN 0.135 nan 8.280 nan 0.000 0.515 254 A N 0.123 123.004 122.820 0.102 0.000 1.858 254 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 254 A C 2.097 179.674 177.584 -0.013 0.000 1.190 254 A CA 1.843 53.903 52.037 0.039 0.000 0.617 254 A CB -1.060 17.986 19.000 0.077 0.000 0.827 254 A HN 0.571 nan 8.150 nan 0.000 0.443 255 E N 0.161 120.380 120.200 0.033 0.000 2.086 255 E HA -0.290 4.060 4.350 -0.000 0.000 0.205 255 E C 1.970 178.542 176.600 -0.047 0.000 1.027 255 E CA 2.293 58.700 56.400 0.013 0.000 0.830 255 E CB -0.253 29.472 29.700 0.041 0.000 0.751 255 E HN 0.586 nan 8.360 nan 0.000 0.456 256 K N -0.707 119.632 120.400 -0.101 0.000 2.044 256 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 256 K C 2.169 178.657 176.600 -0.186 0.000 1.049 256 K CA 1.726 57.917 56.287 -0.160 0.000 0.927 256 K CB -0.056 32.287 32.500 -0.262 0.000 0.713 256 K HN 0.234 nan 8.250 nan 0.000 0.443 257 Q N -0.836 118.809 119.800 -0.258 0.000 2.482 257 Q HA 0.012 4.352 4.340 -0.000 0.000 0.209 257 Q C 0.809 176.752 176.000 -0.095 0.000 0.961 257 Q CA 0.967 56.647 55.803 -0.205 0.000 0.945 257 Q CB 0.675 29.267 28.738 -0.243 0.000 1.012 257 Q HN 0.588 nan 8.270 nan 0.000 0.515 258 G N 1.421 110.181 108.800 -0.067 0.000 2.182 258 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.248 258 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.248 258 G C -0.047 174.849 174.900 -0.008 0.000 1.042 258 G CA -0.070 45.014 45.100 -0.028 0.000 0.775 258 G HN 0.334 nan 8.290 nan 0.000 0.501 259 I N 0.160 120.726 120.570 -0.006 0.000 2.336 259 I HA 0.320 4.490 4.170 -0.000 0.000 0.292 259 I C 0.613 176.749 176.117 0.031 0.000 0.991 259 I CA -0.826 60.484 61.300 0.017 0.000 1.227 259 I CB 1.566 39.579 38.000 0.021 0.000 1.366 259 I HN 0.088 nan 8.210 nan 0.000 0.466 260 K N 6.189 126.608 120.400 0.032 0.000 2.310 260 K HA 0.552 4.872 4.320 -0.000 0.000 0.290 260 K C -0.694 175.926 176.600 0.033 0.000 1.077 260 K CA -0.162 56.138 56.287 0.022 0.000 0.922 260 K CB 0.598 33.100 32.500 0.004 0.000 1.057 260 K HN 0.691 nan 8.250 nan 0.000 0.479 261 A N 5.947 128.813 122.820 0.077 0.000 2.311 261 A HA 0.484 4.804 4.320 -0.000 0.000 0.306 261 A C -1.180 176.499 177.584 0.158 0.000 1.189 261 A CA -0.825 51.303 52.037 0.150 0.000 0.791 261 A CB 0.514 19.657 19.000 0.238 0.000 1.172 261 A HN 0.726 nan 8.150 nan 0.000 0.481 262 L N 2.969 124.238 121.223 0.077 0.000 2.296 262 L HA 0.455 4.795 4.340 -0.000 0.000 0.286 262 L C -0.371 176.519 176.870 0.034 0.000 1.023 262 L CA -0.427 54.404 54.840 -0.016 0.000 0.812 262 L CB 1.687 43.677 42.059 -0.115 0.000 1.223 262 L HN 0.629 nan 8.230 nan 0.000 0.421 263 L N 3.378 124.547 121.223 -0.090 0.000 2.276 263 L HA 0.568 4.908 4.340 -0.000 0.000 0.286 263 L C 0.085 176.930 176.870 -0.042 0.000 1.061 263 L CA -0.277 54.519 54.840 -0.073 0.000 0.807 263 L CB 1.410 43.300 42.059 -0.283 0.000 1.177 263 L HN 0.766 nan 8.230 nan 0.000 0.429 264 A N 6.591 129.418 122.820 0.012 0.000 2.842 264 A HA 0.583 4.903 4.320 -0.000 0.000 0.339 264 A C -2.522 175.085 177.584 0.037 0.000 1.177 264 A CA -1.124 50.926 52.037 0.022 0.000 0.797 264 A CB 0.042 19.067 19.000 0.041 0.000 1.094 264 A HN 0.415 nan 8.150 nan 0.000 0.474 265 P HA 0.479 nan 4.420 nan 0.000 0.282 265 P C 0.797 178.133 177.300 0.060 0.000 1.249 265 P CA 0.875 64.002 63.100 0.045 0.000 0.806 265 P CB 1.200 32.916 31.700 0.027 0.000 0.984 266 G N 1.200 110.054 108.800 0.090 0.000 2.198 266 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 266 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 266 G C 0.584 175.544 174.900 0.100 0.000 1.042 266 G CA -0.068 45.097 45.100 0.110 0.000 0.791 266 G HN 0.426 nan 8.290 nan 0.000 0.502 267 L N 0.529 121.807 121.223 0.091 0.000 1.990 267 L HA -0.021 4.319 4.340 -0.000 0.000 0.213 267 L C 0.873 177.791 176.870 0.081 0.000 1.072 267 L CA 2.833 57.721 54.840 0.079 0.000 0.755 267 L CB -1.652 40.451 42.059 0.074 0.000 0.889 267 L HN 0.239 nan 8.230 nan 0.000 0.432 268 P HA -0.161 nan 4.420 nan 0.000 0.215 268 P C 1.640 178.997 177.300 0.095 0.000 1.163 268 P CA 1.943 65.095 63.100 0.087 0.000 0.894 268 P CB -0.281 31.477 31.700 0.096 0.000 0.791 269 G N -0.847 108.024 108.800 0.118 0.000 2.422 269 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 269 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 269 G C 1.531 176.477 174.900 0.077 0.000 1.146 269 G CA 0.592 45.755 45.100 0.105 0.000 0.769 269 G HN 0.243 nan 8.290 nan 0.000 0.547 270 I N -0.155 120.455 120.570 0.068 0.000 2.286 270 I HA -0.080 4.090 4.170 -0.000 0.000 0.245 270 I C 2.492 178.639 176.117 0.050 0.000 1.104 270 I CA 0.566 61.897 61.300 0.052 0.000 1.397 270 I CB 0.079 38.108 38.000 0.049 0.000 1.072 270 I HN 0.056 nan 8.210 nan 0.000 0.417 271 V N -0.109 119.837 119.914 0.054 0.000 2.922 271 V HA 0.251 4.371 4.120 -0.000 0.000 0.242 271 V C 0.855 176.975 176.094 0.044 0.000 1.094 271 V CA 0.858 63.186 62.300 0.046 0.000 1.106 271 V CB 0.262 32.114 31.823 0.048 0.000 0.799 271 V HN 0.370 nan 8.190 nan 0.000 0.474 272 A N 0.149 122.999 122.820 0.050 0.000 3.216 272 A HA 0.595 4.915 4.320 -0.000 0.000 0.321 272 A C -1.999 175.619 177.584 0.057 0.000 1.042 272 A CA -0.828 51.237 52.037 0.047 0.000 0.838 272 A CB 0.443 19.466 19.000 0.038 0.000 1.136 272 A HN 0.266 nan 8.150 nan 0.000 0.483 273 P HA -0.156 nan 4.420 nan 0.000 0.218 273 P C 1.559 178.904 177.300 0.077 0.000 1.149 273 P CA 1.007 64.157 63.100 0.083 0.000 0.817 273 P CB 0.311 32.069 31.700 0.095 0.000 0.785 274 K N -0.422 120.016 120.400 0.063 0.000 2.026 274 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 274 K C 1.838 178.456 176.600 0.031 0.000 1.048 274 K CA 1.962 58.280 56.287 0.051 0.000 0.929 274 K CB -0.659 31.866 32.500 0.042 0.000 0.713 274 K HN 0.094 nan 8.250 nan 0.000 0.439 275 T N 0.914 115.483 114.554 0.025 0.000 2.668 275 T HA -0.122 4.228 4.350 -0.000 0.000 0.262 275 T C 1.929 176.634 174.700 0.009 0.000 1.045 275 T CA 1.477 63.581 62.100 0.007 0.000 1.152 275 T CB -0.446 68.428 68.868 0.010 0.000 0.864 275 T HN 0.378 nan 8.240 nan 0.000 0.419 276 A N 1.482 124.324 122.820 0.037 0.000 1.940 276 A HA -0.084 4.236 4.320 -0.000 0.000 0.221 276 A C 2.559 180.177 177.584 0.057 0.000 1.190 276 A CA 2.271 54.342 52.037 0.057 0.000 0.647 276 A CB -1.491 17.568 19.000 0.098 0.000 0.821 276 A HN 0.550 nan 8.150 nan 0.000 0.457 277 G N -1.639 107.194 108.800 0.055 0.000 2.404 277 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.214 277 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.214 277 G C 1.569 176.470 174.900 0.001 0.000 1.189 277 G CA 0.922 46.051 45.100 0.049 0.000 0.789 277 G HN 0.592 nan 8.290 nan 0.000 0.533 278 Q N -0.317 119.470 119.800 -0.020 0.000 2.197 278 Q HA -0.046 4.294 4.340 -0.000 0.000 0.207 278 Q C 2.503 178.438 176.000 -0.108 0.000 0.984 278 Q CA 0.969 56.734 55.803 -0.063 0.000 0.869 278 Q CB -0.200 28.499 28.738 -0.065 0.000 0.906 278 Q HN 0.566 nan 8.270 nan 0.000 0.426 279 I N -0.242 120.264 120.570 -0.107 0.000 2.252 279 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 279 I C 1.828 177.878 176.117 -0.111 0.000 1.102 279 I CA 0.996 62.193 61.300 -0.171 0.000 1.385 279 I CB -0.081 37.848 38.000 -0.118 0.000 1.064 279 I HN 0.212 nan 8.210 nan 0.000 0.414 280 L N 0.249 121.450 121.223 -0.037 0.000 2.072 280 L HA -0.096 4.244 4.340 -0.000 0.000 0.205 280 L C 2.817 179.645 176.870 -0.070 0.000 1.079 280 L CA 1.167 55.999 54.840 -0.013 0.000 0.752 280 L CB -0.760 41.334 42.059 0.057 0.000 0.906 280 L HN 0.172 nan 8.230 nan 0.000 0.436 281 A N 0.431 123.208 122.820 -0.073 0.000 1.917 281 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 281 A C 2.091 179.606 177.584 -0.115 0.000 1.182 281 A CA 2.200 54.179 52.037 -0.098 0.000 0.633 281 A CB -0.607 18.338 19.000 -0.092 0.000 0.819 281 A HN 0.447 nan 8.150 nan 0.000 0.448 282 N N -0.270 118.356 118.700 -0.123 0.000 2.216 282 N HA -0.068 4.672 4.740 -0.000 0.000 0.183 282 N C 1.639 177.087 175.510 -0.103 0.000 1.017 282 N CA 1.473 54.448 53.050 -0.125 0.000 0.861 282 N CB -0.375 38.011 38.487 -0.169 0.000 0.986 282 N HN 0.289 nan 8.380 nan 0.000 0.428 283 V N 1.294 121.149 119.914 -0.097 0.000 2.407 283 V HA -0.065 4.055 4.120 -0.000 0.000 0.245 283 V C 2.388 178.405 176.094 -0.127 0.000 1.041 283 V CA 0.828 63.091 62.300 -0.062 0.000 1.040 283 V CB -0.464 31.352 31.823 -0.011 0.000 0.671 283 V HN 0.185 nan 8.190 nan 0.000 0.455 284 L N 0.452 121.553 121.223 -0.204 0.000 2.043 284 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 284 L C 2.748 179.484 176.870 -0.225 0.000 1.075 284 L CA 2.115 56.749 54.840 -0.344 0.000 0.752 284 L CB -0.606 41.253 42.059 -0.334 0.000 0.891 284 L HN 0.473 nan 8.230 nan 0.000 0.432 285 S N -0.658 114.957 115.700 -0.141 0.000 2.399 285 S HA -0.208 4.262 4.470 -0.000 0.000 0.231 285 S C 2.081 176.647 174.600 -0.058 0.000 1.022 285 S CA 1.195 59.340 58.200 -0.091 0.000 0.983 285 S CB -0.083 63.068 63.200 -0.081 0.000 0.803 285 S HN 0.285 nan 8.310 nan 0.000 0.480 286 K N 0.301 120.669 120.400 -0.054 0.000 2.031 286 K HA 0.057 4.377 4.320 -0.000 0.000 0.205 286 K C 2.118 178.718 176.600 0.000 0.000 1.049 286 K CA 1.368 57.644 56.287 -0.019 0.000 0.939 286 K CB -0.297 32.199 32.500 -0.006 0.000 0.717 286 K HN 0.422 nan 8.250 nan 0.000 0.438 287 L N 0.875 122.089 121.223 -0.016 0.000 2.044 287 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 287 L C 2.422 179.356 176.870 0.107 0.000 1.075 287 L CA 0.801 55.677 54.840 0.060 0.000 0.747 287 L CB -0.492 41.621 42.059 0.090 0.000 0.903 287 L HN 0.139 nan 8.230 nan 0.000 0.435 288 L N 0.087 121.344 121.223 0.058 0.000 2.051 288 L HA -0.291 4.049 4.340 -0.000 0.000 0.214 288 L C 2.939 179.855 176.870 0.076 0.000 1.076 288 L CA 1.369 56.268 54.840 0.097 0.000 0.758 288 L CB -0.896 41.186 42.059 0.038 0.000 0.890 288 L HN 0.302 nan 8.230 nan 0.000 0.433 289 A N -0.052 122.792 122.820 0.041 0.000 1.917 289 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 289 A C 2.158 179.772 177.584 0.049 0.000 1.182 289 A CA 2.146 54.204 52.037 0.035 0.000 0.633 289 A CB -0.521 18.489 19.000 0.017 0.000 0.819 289 A HN 0.507 nan 8.150 nan 0.000 0.448 290 E N -0.405 119.832 120.200 0.061 0.000 2.072 290 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 290 E C 1.881 178.527 176.600 0.076 0.000 0.985 290 E CA 1.175 57.613 56.400 0.064 0.000 0.801 290 E CB -0.294 29.448 29.700 0.070 0.000 0.750 290 E HN 0.715 nan 8.360 nan 0.000 0.452 291 I N 1.212 121.843 120.570 0.103 0.000 2.163 291 I HA -0.366 3.804 4.170 -0.000 0.000 0.243 291 I C 2.821 179.005 176.117 0.111 0.000 1.085 291 I CA 1.585 62.959 61.300 0.123 0.000 1.347 291 I CB -0.347 37.746 38.000 0.155 0.000 1.044 291 I HN 0.190 nan 8.210 nan 0.000 0.408 292 Q N 1.489 121.345 119.800 0.093 0.000 2.084 292 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 292 Q C 2.260 178.286 176.000 0.044 0.000 0.978 292 Q CA 1.966 57.811 55.803 0.070 0.000 0.844 292 Q CB -0.210 28.562 28.738 0.057 0.000 0.898 292 Q HN 0.473 nan 8.270 nan 0.000 0.426 293 A N 0.811 123.655 122.820 0.040 0.000 1.978 293 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 293 A C 1.755 179.352 177.584 0.021 0.000 1.170 293 A CA 1.683 53.736 52.037 0.027 0.000 0.636 293 A CB -0.512 18.504 19.000 0.027 0.000 0.810 293 A HN 0.636 nan 8.150 nan 0.000 0.448 294 E N -0.492 119.725 120.200 0.028 0.000 2.208 294 E HA -0.008 4.342 4.350 -0.000 0.000 0.193 294 E C 0.172 176.769 176.600 -0.006 0.000 0.988 294 E CA 0.923 57.333 56.400 0.017 0.000 0.828 294 E CB 0.066 29.784 29.700 0.030 0.000 0.763 294 E HN 0.737 nan 8.360 nan 0.000 0.478 295 E N 0.000 120.194 120.200 -0.011 0.000 2.725 295 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 295 E CA 0.000 56.372 56.400 -0.046 0.000 0.976 295 E CB 0.000 29.617 29.700 -0.138 0.000 0.812 295 E HN 0.000 nan 8.360 nan 0.000 0.440