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 2gvh_1_A DATA FIRST_RESID 9 DATA SEQUENCE KPAQHGATTR LIDIVFPGDT NHHGTLFGGT GLALXDRVAF IAATRFGRTP DATA SEQUENCE FVTASCERID FRQPARIGHI VEFTARPVKA GRRSLTVEVE XVAETIIGRQ DATA SEQUENCE QHTCTRGIFH XVAIPEGEDA ASYVLPELLT EETPDXXXAV TXVEIVFPDQ DATA SEQUENCE ANSAGRXFGG EAIAYXTKAA FVAASRYCGK LVVLASSERI DFARAIEIGE DATA SEQUENCE IVEAQAHVER VGRSSXSIQT KLWSENLLTG ERHITATGHF TXVAVDXXXR DATA SEQUENCE PATI 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.558 176.600 -0.070 0.000 0.988 9 K CA 0.000 56.234 56.287 -0.088 0.000 0.838 9 K CB 0.000 32.419 32.500 -0.135 0.000 1.064 10 P HA 0.720 nan 4.420 nan 0.000 0.276 10 P C 0.275 177.549 177.300 -0.043 0.000 1.244 10 P CA -0.173 62.904 63.100 -0.038 0.000 0.801 10 P CB 1.255 32.939 31.700 -0.026 0.000 1.006 11 A N 1.490 124.301 122.820 -0.015 0.000 2.448 11 A HA 0.197 4.517 4.320 0.000 0.000 0.239 11 A C 0.099 177.698 177.584 0.024 0.000 1.080 11 A CA 0.048 52.087 52.037 0.003 0.000 0.779 11 A CB -0.115 18.891 19.000 0.011 0.000 1.026 11 A HN 0.649 nan 8.150 nan 0.000 0.499 12 Q N -0.069 119.763 119.800 0.053 0.000 2.372 12 Q HA 0.300 4.640 4.340 0.000 0.000 0.273 12 Q C -1.127 175.018 176.000 0.243 0.000 1.078 12 Q CA -0.620 55.254 55.803 0.117 0.000 0.806 12 Q CB 1.919 30.596 28.738 -0.103 0.000 1.332 12 Q HN 0.893 nan 8.270 nan 0.000 0.435 13 H N 0.241 119.377 119.070 0.111 0.000 2.652 13 H HA 0.139 4.696 4.556 0.000 0.000 0.349 13 H C 0.277 175.692 175.328 0.145 0.000 1.099 13 H CA -0.151 55.958 56.048 0.102 0.000 1.417 13 H CB 1.101 30.890 29.762 0.044 0.000 1.457 13 H HN 0.775 nan 8.280 nan 0.000 0.568 14 G N 1.752 110.648 108.800 0.160 0.000 2.439 14 G HA2 0.354 4.315 3.960 0.000 0.000 0.298 14 G HA3 0.354 4.315 3.960 0.000 0.000 0.298 14 G C 0.193 175.135 174.900 0.069 0.000 1.044 14 G CA -0.361 44.785 45.100 0.078 0.000 1.168 14 G HN 0.717 nan 8.290 nan 0.000 0.433 15 A N 3.116 125.985 122.820 0.082 0.000 2.304 15 A HA 0.738 5.058 4.320 0.000 0.000 0.271 15 A C 0.707 178.298 177.584 0.011 0.000 1.091 15 A CA -0.263 51.800 52.037 0.043 0.000 0.812 15 A CB 0.699 19.721 19.000 0.038 0.000 1.056 15 A HN 0.536 nan 8.150 nan 0.000 0.489 16 T N 1.936 116.493 114.554 0.005 0.000 2.767 16 T HA 0.508 4.858 4.350 0.000 0.000 0.288 16 T C -0.118 174.584 174.700 0.003 0.000 0.963 16 T CA 0.027 62.127 62.100 -0.001 0.000 1.019 16 T CB 0.872 69.742 68.868 0.003 0.000 0.923 16 T HN 0.600 nan 8.240 nan 0.000 0.468 17 T N 4.838 119.393 114.554 0.002 0.000 2.794 17 T HA 0.515 4.865 4.350 0.000 0.000 0.280 17 T C 0.036 174.759 174.700 0.037 0.000 0.987 17 T CA -0.880 61.226 62.100 0.012 0.000 0.993 17 T CB 0.815 69.678 68.868 -0.007 0.000 0.939 17 T HN 0.431 nan 8.240 nan 0.000 0.449 18 R N 2.215 122.752 120.500 0.061 0.000 2.599 18 R HA 0.733 5.073 4.340 0.000 0.000 0.295 18 R C -1.265 175.115 176.300 0.133 0.000 0.963 18 R CA -0.875 55.282 56.100 0.096 0.000 0.883 18 R CB 1.948 32.298 30.300 0.084 0.000 1.171 18 R HN 0.463 nan 8.270 nan 0.000 0.450 19 L N 4.001 125.334 121.223 0.183 0.000 2.381 19 L HA 0.610 4.950 4.340 0.000 0.000 0.274 19 L C -1.416 175.640 176.870 0.309 0.000 0.988 19 L CA -0.704 54.261 54.840 0.209 0.000 0.824 19 L CB 1.497 43.633 42.059 0.128 0.000 1.263 19 L HN 0.639 nan 8.230 nan 0.000 0.410 20 I N 3.957 124.684 120.570 0.261 0.000 2.509 20 I HA 0.438 4.608 4.170 0.000 0.000 0.293 20 I C -1.254 175.001 176.117 0.230 0.000 1.020 20 I CA -0.442 61.006 61.300 0.247 0.000 1.088 20 I CB 2.066 40.156 38.000 0.151 0.000 1.267 20 I HN 0.529 nan 8.210 nan 0.000 0.430 21 D N 5.846 126.398 120.400 0.254 0.000 2.619 21 D HA 0.585 5.226 4.640 0.000 0.000 0.241 21 D C -1.047 175.325 176.300 0.119 0.000 1.087 21 D CA -0.315 53.807 54.000 0.203 0.000 0.851 21 D CB 2.126 43.081 40.800 0.258 0.000 1.474 21 D HN 0.231 nan 8.370 nan 0.000 0.478 22 I N 2.021 122.629 120.570 0.063 0.000 2.377 22 I HA 0.342 4.512 4.170 0.000 0.000 0.293 22 I C -0.340 175.780 176.117 0.005 0.000 0.987 22 I CA -0.956 60.288 61.300 -0.093 0.000 1.185 22 I CB 1.935 39.669 38.000 -0.444 0.000 1.341 22 I HN 0.045 nan 8.210 nan 0.000 0.455 23 V N 6.847 126.743 119.914 -0.030 0.000 2.334 23 V HA 0.334 4.454 4.120 0.000 0.000 0.281 23 V C -0.080 176.067 176.094 0.088 0.000 1.016 23 V CA -0.537 61.827 62.300 0.107 0.000 0.832 23 V CB 0.622 32.479 31.823 0.057 0.000 0.999 23 V HN 0.377 nan 8.190 nan 0.000 0.439 24 F N 5.840 125.899 119.950 0.181 0.000 2.450 24 F HA 0.349 4.876 4.527 0.000 0.000 0.339 24 F C -1.660 174.224 175.800 0.140 0.000 1.146 24 F CA -1.892 56.185 58.000 0.128 0.000 1.267 24 F CB 0.347 39.393 39.000 0.076 0.000 1.178 24 F HN 0.315 nan 8.300 nan 0.000 0.585 25 P HA 0.132 nan 4.420 nan 0.000 0.264 25 P C 0.549 177.955 177.300 0.177 0.000 1.193 25 P CA 1.010 64.224 63.100 0.189 0.000 0.763 25 P CB 0.458 32.246 31.700 0.147 0.000 0.810 26 G N 2.637 111.515 108.800 0.131 0.000 2.199 26 G HA2 -0.248 3.712 3.960 0.000 0.000 0.254 26 G HA3 -0.248 3.712 3.960 0.000 0.000 0.254 26 G C 0.274 175.245 174.900 0.119 0.000 0.982 26 G CA 0.062 45.220 45.100 0.097 0.000 0.632 26 G HN 0.620 nan 8.290 nan 0.000 0.529 27 D N 1.676 122.189 120.400 0.189 0.000 2.508 27 D HA 0.421 5.062 4.640 0.000 0.000 0.224 27 D C 2.048 178.483 176.300 0.225 0.000 1.171 27 D CA 0.758 54.882 54.000 0.206 0.000 1.006 27 D CB 0.085 41.053 40.800 0.281 0.000 1.073 27 D HN 0.354 nan 8.370 nan 0.000 0.513 28 T N -0.494 114.150 114.554 0.151 0.000 2.915 28 T HA -0.157 4.194 4.350 0.000 0.000 0.269 28 T C 1.890 176.699 174.700 0.182 0.000 1.071 28 T CA 1.409 63.593 62.100 0.141 0.000 1.132 28 T CB -0.681 68.229 68.868 0.070 0.000 0.878 28 T HN 0.293 nan 8.240 nan 0.000 0.479 29 N N 1.009 119.806 118.700 0.162 0.000 2.080 29 N HA -0.172 4.568 4.740 0.000 0.000 0.189 29 N C 1.962 177.603 175.510 0.218 0.000 1.036 29 N CA 1.613 54.754 53.050 0.151 0.000 0.846 29 N CB -1.422 37.126 38.487 0.101 0.000 1.015 29 N HN 0.832 nan 8.380 nan 0.000 0.423 30 H N -1.331 117.811 119.070 0.120 0.000 2.321 30 H HA -0.179 4.377 4.556 0.000 0.000 0.300 30 H C 2.271 177.682 175.328 0.139 0.000 1.087 30 H CA 1.316 57.428 56.048 0.106 0.000 1.319 30 H CB -0.110 29.723 29.762 0.118 0.000 1.379 30 H HN 0.663 nan 8.280 nan 0.000 0.501 31 H N 0.041 119.213 119.070 0.171 0.000 2.319 31 H HA -0.115 4.441 4.556 0.000 0.000 0.297 31 H C 2.242 177.709 175.328 0.232 0.000 1.097 31 H CA 1.783 57.967 56.048 0.225 0.000 1.285 31 H CB -0.462 29.456 29.762 0.260 0.000 1.368 31 H HN 0.541 nan 8.280 nan 0.000 0.495 32 G N -0.934 108.068 108.800 0.337 0.000 2.471 32 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 32 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 32 G C 1.804 176.777 174.900 0.122 0.000 1.125 32 G CA 1.372 46.613 45.100 0.235 0.000 0.775 32 G HN 0.609 nan 8.290 nan 0.000 0.548 33 T N -1.539 113.070 114.554 0.092 0.000 3.033 33 T HA 0.169 4.519 4.350 0.000 0.000 0.248 33 T C 2.292 176.974 174.700 -0.031 0.000 1.040 33 T CA 0.552 62.675 62.100 0.038 0.000 1.133 33 T CB -0.102 68.808 68.868 0.070 0.000 0.895 33 T HN 0.096 nan 8.240 nan 0.000 0.465 34 L N -0.203 120.945 121.223 -0.125 0.000 2.072 34 L HA 0.327 4.667 4.340 0.000 0.000 0.205 34 L C 0.325 176.962 176.870 -0.388 0.000 1.079 34 L CA 0.997 55.645 54.840 -0.320 0.000 0.752 34 L CB -0.176 41.487 42.059 -0.660 0.000 0.906 34 L HN 0.163 nan 8.230 nan 0.000 0.436 35 F N 0.676 120.563 119.950 -0.105 0.000 2.640 35 F HA 0.504 5.032 4.527 0.000 0.000 0.354 35 F C 0.903 176.622 175.800 -0.136 0.000 1.213 35 F CA 0.273 58.241 58.000 -0.052 0.000 1.314 35 F CB -0.364 38.536 39.000 -0.166 0.000 1.679 35 F HN 0.124 nan 8.300 nan 0.000 0.622 36 G N -0.245 108.456 108.800 -0.165 0.000 2.452 36 G HA2 0.266 4.226 3.960 0.000 0.000 0.224 36 G HA3 0.266 4.226 3.960 0.000 0.000 0.224 36 G C 0.872 175.625 174.900 -0.245 0.000 1.208 36 G CA -0.161 44.763 45.100 -0.293 0.000 0.946 36 G HN 0.353 nan 8.290 nan 0.000 0.481 37 G N -0.466 108.250 108.800 -0.140 0.000 2.422 37 G HA2 0.038 3.999 3.960 0.000 0.000 0.218 37 G HA3 0.038 3.999 3.960 0.000 0.000 0.218 37 G C 1.711 176.594 174.900 -0.028 0.000 1.146 37 G CA 2.621 47.675 45.100 -0.077 0.000 0.769 37 G HN 0.820 nan 8.290 nan 0.000 0.547 38 T N 1.029 115.567 114.554 -0.026 0.000 2.708 38 T HA -0.034 4.316 4.350 0.000 0.000 0.266 38 T C 2.526 177.225 174.700 -0.003 0.000 1.037 38 T CA 1.423 63.513 62.100 -0.017 0.000 1.146 38 T CB -0.691 68.178 68.868 0.002 0.000 0.865 38 T HN 0.357 nan 8.240 nan 0.000 0.435 39 G N 1.691 110.516 108.800 0.042 0.000 2.513 39 G HA2 -0.237 3.723 3.960 0.000 0.000 0.219 39 G HA3 -0.237 3.723 3.960 0.000 0.000 0.219 39 G C 1.505 176.579 174.900 0.289 0.000 1.160 39 G CA 0.838 46.074 45.100 0.226 0.000 0.767 39 G HN 0.438 nan 8.290 nan 0.000 0.571 40 L N 0.626 122.013 121.223 0.273 0.000 1.990 40 L HA -0.195 4.145 4.340 0.000 0.000 0.213 40 L C 3.478 180.439 176.870 0.151 0.000 1.072 40 L CA 1.423 56.431 54.840 0.280 0.000 0.755 40 L CB -0.498 41.681 42.059 0.200 0.000 0.889 40 L HN 0.342 nan 8.230 nan 0.000 0.432 41 A N -0.368 122.480 122.820 0.047 0.000 1.940 41 A HA -0.101 4.219 4.320 0.000 0.000 0.219 41 A C 1.483 178.995 177.584 -0.121 0.000 1.176 41 A CA 0.976 52.999 52.037 -0.023 0.000 0.631 41 A CB -0.641 18.335 19.000 -0.041 0.000 0.814 41 A HN 0.265 nan 8.150 nan 0.000 0.446 45 R N 0.818 121.199 120.500 -0.198 0.000 2.091 45 R HA -0.083 4.257 4.340 0.000 0.000 0.238 45 R C 2.070 178.350 176.300 -0.033 0.000 1.136 45 R CA 1.795 57.838 56.100 -0.096 0.000 0.959 45 R CB -0.363 29.879 30.300 -0.097 0.000 0.856 45 R HN 0.239 nan 8.270 nan 0.000 0.437 46 V N 0.528 120.373 119.914 -0.114 0.000 2.548 46 V HA -0.111 4.010 4.120 0.000 0.000 0.249 46 V C 2.152 178.190 176.094 -0.094 0.000 1.055 46 V CA 1.849 64.112 62.300 -0.062 0.000 1.065 46 V CB -0.156 31.657 31.823 -0.017 0.000 0.681 46 V HN 0.485 nan 8.190 nan 0.000 0.462 47 A N -0.302 122.397 122.820 -0.202 0.000 1.902 47 A HA -0.229 4.092 4.320 0.000 0.000 0.217 47 A C 2.117 179.603 177.584 -0.163 0.000 1.181 47 A CA 2.151 54.043 52.037 -0.241 0.000 0.623 47 A CB -0.909 17.790 19.000 -0.503 0.000 0.818 47 A HN 0.726 nan 8.150 nan 0.000 0.443 48 F N 0.709 120.520 119.950 -0.231 0.000 2.102 48 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 48 F C 1.922 177.635 175.800 -0.146 0.000 1.105 48 F CA 1.772 59.676 58.000 -0.161 0.000 1.239 48 F CB -0.245 38.697 39.000 -0.096 0.000 0.991 48 F HN 0.184 nan 8.300 nan 0.000 0.474 49 I N 0.665 121.201 120.570 -0.056 0.000 2.127 49 I HA -0.350 3.820 4.170 0.000 0.000 0.241 49 I C 2.796 178.782 176.117 -0.217 0.000 1.075 49 I CA 1.362 62.575 61.300 -0.143 0.000 1.334 49 I CB -1.126 36.869 38.000 -0.008 0.000 1.040 49 I HN 0.295 nan 8.210 nan 0.000 0.405 50 A N 0.854 123.569 122.820 -0.175 0.000 1.865 50 A HA -0.244 4.076 4.320 0.000 0.000 0.217 50 A C 2.576 180.028 177.584 -0.221 0.000 1.191 50 A CA 2.241 54.186 52.037 -0.154 0.000 0.623 50 A CB -1.082 17.837 19.000 -0.135 0.000 0.826 50 A HN 0.456 nan 8.150 nan 0.000 0.444 51 A N -1.008 121.565 122.820 -0.413 0.000 1.873 51 A HA -0.172 4.148 4.320 0.000 0.000 0.218 51 A C 2.327 179.526 177.584 -0.642 0.000 1.193 51 A CA 2.626 54.209 52.037 -0.755 0.000 0.629 51 A CB -1.475 16.748 19.000 -1.294 0.000 0.826 51 A HN 0.479 nan 8.150 nan 0.000 0.447 52 T N -0.704 113.530 114.554 -0.532 0.000 2.821 52 T HA -0.101 4.249 4.350 0.000 0.000 0.267 52 T C 2.014 176.685 174.700 -0.048 0.000 1.046 52 T CA 1.349 63.333 62.100 -0.193 0.000 1.139 52 T CB -0.218 68.399 68.868 -0.417 0.000 0.871 52 T HN 0.483 nan 8.240 nan 0.000 0.454 53 R N -0.281 120.168 120.500 -0.085 0.000 2.120 53 R HA -0.007 4.333 4.340 0.000 0.000 0.234 53 R C 2.131 178.456 176.300 0.042 0.000 1.123 53 R CA 1.134 57.220 56.100 -0.022 0.000 0.975 53 R CB -0.351 29.933 30.300 -0.027 0.000 0.866 53 R HN 0.376 nan 8.270 nan 0.000 0.446 54 F N -0.230 119.680 119.950 -0.067 0.000 2.118 54 F HA 0.041 4.568 4.527 0.000 0.000 0.293 54 F C 2.000 177.850 175.800 0.083 0.000 1.102 54 F CA 1.738 59.730 58.000 -0.013 0.000 1.247 54 F CB -0.236 38.732 39.000 -0.053 0.000 1.017 54 F HN -0.054 nan 8.300 nan 0.000 0.475 55 G N -1.075 107.885 108.800 0.267 0.000 3.020 55 G HA2 0.052 4.012 3.960 0.000 0.000 0.217 55 G HA3 0.052 4.012 3.960 0.000 0.000 0.217 55 G C 0.117 175.161 174.900 0.240 0.000 1.144 55 G CA -0.231 45.071 45.100 0.336 0.000 0.760 55 G HN 0.120 nan 8.290 nan 0.000 0.548 56 R N 0.055 120.649 120.500 0.156 0.000 3.251 56 R HA -0.144 4.196 4.340 0.000 0.000 0.249 56 R C -0.166 176.147 176.300 0.023 0.000 0.949 56 R CA 1.306 57.445 56.100 0.066 0.000 0.645 56 R CB -2.856 27.458 30.300 0.023 0.000 1.065 56 R HN 0.472 nan 8.270 nan 0.000 0.452 57 T N -1.379 113.170 114.554 -0.008 0.000 2.786 57 T HA 0.493 4.843 4.350 0.000 0.000 0.316 57 T C -2.870 171.693 174.700 -0.229 0.000 1.503 57 T CA -1.323 60.639 62.100 -0.229 0.000 1.019 57 T CB 1.983 70.505 68.868 -0.577 0.000 1.415 57 T HN -0.107 nan 8.240 nan 0.000 0.496 58 P HA 0.467 nan 4.420 nan 0.000 0.269 58 P C -1.237 175.885 177.300 -0.296 0.000 1.209 58 P CA 0.040 63.066 63.100 -0.124 0.000 0.776 58 P CB 0.145 31.797 31.700 -0.081 0.000 0.876 59 F N 0.700 120.677 119.950 0.045 0.000 2.576 59 F HA 0.474 5.002 4.527 0.001 0.000 0.313 59 F C 0.253 176.182 175.800 0.216 0.000 1.078 59 F CA -0.648 57.400 58.000 0.081 0.000 0.921 59 F CB 1.760 40.751 39.000 -0.015 0.000 1.232 59 F HN 0.101 nan 8.300 nan 0.000 0.459 60 V N -1.420 118.706 119.914 0.354 0.000 3.103 60 V HA 0.711 4.831 4.120 0.000 0.000 0.318 60 V C -0.455 175.817 176.094 0.298 0.000 1.114 60 V CA -0.811 61.661 62.300 0.287 0.000 1.020 60 V CB 1.583 33.507 31.823 0.168 0.000 1.085 60 V HN 0.684 nan 8.190 nan 0.000 0.446 61 T N 2.202 116.903 114.554 0.244 0.000 2.727 61 T HA 0.586 4.936 4.350 0.000 0.000 0.298 61 T C 1.020 175.838 174.700 0.198 0.000 0.942 61 T CA 0.442 62.692 62.100 0.250 0.000 0.997 61 T CB 1.120 70.145 68.868 0.262 0.000 0.917 61 T HN 1.140 nan 8.240 nan 0.000 0.487 62 A N 3.588 126.528 122.820 0.200 0.000 1.935 62 A HA 0.369 4.690 4.320 0.000 0.000 0.214 62 A C 1.314 178.973 177.584 0.125 0.000 1.178 62 A CA 0.637 52.760 52.037 0.143 0.000 0.640 62 A CB 0.017 19.097 19.000 0.133 0.000 0.825 62 A HN 0.874 nan 8.150 nan 0.000 0.447 63 S N -3.193 112.609 115.700 0.170 0.000 2.615 63 S HA 0.443 4.913 4.470 0.000 0.000 0.268 63 S C -1.283 173.386 174.600 0.114 0.000 1.146 63 S CA -0.204 58.070 58.200 0.124 0.000 0.818 63 S CB 1.012 64.249 63.200 0.063 0.000 1.111 63 S HN 1.027 nan 8.310 nan 0.000 0.465 64 C N 1.624 120.918 119.300 -0.010 0.000 2.505 64 C HA 0.646 5.106 4.460 0.000 0.000 0.342 64 C C -0.116 174.768 174.990 -0.177 0.000 1.121 64 C CA -0.115 58.741 59.018 -0.269 0.000 1.306 64 C CB 0.074 27.658 27.740 -0.260 0.000 1.897 64 C HN 1.017 nan 8.230 nan 0.000 0.446 65 E N 2.715 122.797 120.200 -0.198 0.000 2.371 65 E HA 0.264 4.615 4.350 0.000 0.000 0.257 65 E C 0.202 176.744 176.600 -0.096 0.000 1.134 65 E CA -0.273 56.075 56.400 -0.086 0.000 0.919 65 E CB 0.658 30.338 29.700 -0.032 0.000 1.025 65 E HN 0.780 nan 8.360 nan 0.000 0.438 66 R N 1.347 121.824 120.500 -0.039 0.000 2.640 66 R HA 0.123 4.463 4.340 0.000 0.000 0.270 66 R C -0.711 175.582 176.300 -0.011 0.000 1.024 66 R CA 0.374 56.466 56.100 -0.013 0.000 1.085 66 R CB 0.109 30.411 30.300 0.003 0.000 0.963 66 R HN 0.340 nan 8.270 nan 0.000 0.426 67 I N 2.092 122.683 120.570 0.035 0.000 2.498 67 I HA 0.227 4.397 4.170 0.000 0.000 0.290 67 I C -0.690 175.489 176.117 0.103 0.000 1.032 67 I CA -0.961 60.368 61.300 0.050 0.000 1.073 67 I CB 2.280 40.348 38.000 0.114 0.000 1.251 67 I HN 0.640 nan 8.210 nan 0.000 0.426 68 D N 5.304 125.722 120.400 0.030 0.000 2.177 68 D HA 0.421 5.061 4.640 0.000 0.000 0.247 68 D C -1.039 175.262 176.300 0.001 0.000 1.063 68 D CA 0.053 54.092 54.000 0.065 0.000 0.867 68 D CB 1.996 42.807 40.800 0.018 0.000 1.168 68 D HN 0.109 nan 8.370 nan 0.000 0.445 69 F N 0.709 120.676 119.950 0.028 0.000 2.495 69 F HA 0.530 5.057 4.527 0.000 0.000 0.327 69 F C 1.055 176.866 175.800 0.018 0.000 1.103 69 F CA -0.653 57.370 58.000 0.038 0.000 0.949 69 F CB 1.376 40.411 39.000 0.058 0.000 1.142 69 F HN 0.243 nan 8.300 nan 0.000 0.457 70 R N 2.433 123.020 120.500 0.146 0.000 2.494 70 R HA 0.626 4.967 4.340 0.000 0.000 0.305 70 R C -0.954 175.373 176.300 0.045 0.000 0.959 70 R CA -1.024 55.119 56.100 0.073 0.000 0.864 70 R CB 1.136 31.434 30.300 -0.004 0.000 1.159 70 R HN 0.574 nan 8.270 nan 0.000 0.446 71 Q N 3.450 123.254 119.800 0.006 0.000 2.294 71 Q HA 0.314 4.654 4.340 0.000 0.000 0.257 71 Q C -1.881 174.004 176.000 -0.193 0.000 0.955 71 Q CA -1.672 54.069 55.803 -0.103 0.000 0.936 71 Q CB 1.743 30.481 28.738 -0.000 0.000 1.188 71 Q HN 0.676 nan 8.270 nan 0.000 0.420 72 P HA 0.275 nan 4.420 nan 0.000 0.289 72 P C -0.764 176.481 177.300 -0.092 0.000 1.299 72 P CA -0.571 62.361 63.100 -0.282 0.000 0.766 72 P CB 0.501 31.896 31.700 -0.508 0.000 1.226 73 A N -0.440 122.385 122.820 0.009 0.000 2.425 73 A HA 0.401 4.721 4.320 0.000 0.000 0.242 73 A C 1.570 179.203 177.584 0.082 0.000 1.077 73 A CA 0.248 52.305 52.037 0.034 0.000 0.781 73 A CB -0.511 18.509 19.000 0.034 0.000 1.020 73 A HN 0.636 nan 8.150 nan 0.000 0.494 74 R N 0.868 121.315 120.500 -0.088 0.000 2.366 74 R HA 0.311 4.652 4.340 0.000 0.000 0.201 74 R C 1.085 177.345 176.300 -0.067 0.000 1.057 74 R CA 1.427 57.338 56.100 -0.315 0.000 1.086 74 R CB -2.363 nan 30.300 nan 0.000 0.914 74 R HN 1.662 nan 8.270 nan 0.000 0.476 75 I N -0.751 119.859 120.570 0.067 0.000 3.176 75 I HA 0.633 4.803 4.170 0.000 0.000 0.204 75 I C 1.270 177.441 176.117 0.091 0.000 1.334 75 I CA -0.103 61.217 61.300 0.035 0.000 0.825 75 I CB -0.444 37.520 38.000 -0.060 0.000 1.694 75 I HN 0.482 nan 8.210 nan 0.000 0.970 76 G N -0.832 107.926 108.800 -0.069 0.000 2.389 76 G HA2 0.624 4.584 3.960 0.000 0.000 0.328 76 G HA3 0.624 4.584 3.960 0.000 0.000 0.328 76 G C -1.004 173.712 174.900 -0.307 0.000 1.133 76 G CA -0.077 45.009 45.100 -0.023 0.000 0.891 76 G HN 1.035 nan 8.290 nan 0.000 0.485 77 H N -0.239 118.891 119.070 0.100 0.000 2.865 77 H HA 0.354 4.910 4.556 0.000 0.000 0.362 77 H C -0.352 174.992 175.328 0.027 0.000 1.114 77 H CA -0.620 55.481 56.048 0.088 0.000 1.208 77 H CB 2.070 31.943 29.762 0.185 0.000 1.727 77 H HN 0.362 nan 8.280 nan 0.000 0.534 78 I N 3.129 123.783 120.570 0.140 0.000 2.352 78 I HA 0.214 4.385 4.170 0.000 0.000 0.290 78 I C -0.421 175.745 176.117 0.081 0.000 1.036 78 I CA -0.566 60.793 61.300 0.098 0.000 1.336 78 I CB 0.707 38.765 38.000 0.097 0.000 1.407 78 I HN 0.195 nan 8.210 nan 0.000 0.497 79 V N 6.181 126.117 119.914 0.037 0.000 2.409 79 V HA 0.340 4.460 4.120 0.000 0.000 0.291 79 V C -0.084 175.938 176.094 -0.120 0.000 1.020 79 V CA -0.679 61.566 62.300 -0.091 0.000 0.848 79 V CB 1.592 33.312 31.823 -0.171 0.000 0.990 79 V HN 0.703 nan 8.190 nan 0.000 0.430 80 E N 3.568 123.620 120.200 -0.246 0.000 2.158 80 E HA 0.574 4.924 4.350 0.000 0.000 0.271 80 E C -1.806 174.587 176.600 -0.344 0.000 0.911 80 E CA -0.618 55.699 56.400 -0.138 0.000 0.767 80 E CB 1.324 30.997 29.700 -0.045 0.000 1.120 80 E HN 0.548 nan 8.360 nan 0.000 0.405 81 F N 2.488 122.442 119.950 0.007 0.000 2.375 81 F HA 0.258 4.785 4.527 0.001 0.000 0.361 81 F C 0.319 176.116 175.800 -0.004 0.000 1.117 81 F CA -0.639 57.359 58.000 -0.004 0.000 1.037 81 F CB 1.825 40.820 39.000 -0.007 0.000 1.192 81 F HN 0.206 nan 8.300 nan 0.000 0.452 82 T N 0.426 115.046 114.554 0.109 0.000 2.823 82 T HA 0.898 5.248 4.350 0.000 0.000 0.279 82 T C -0.548 174.178 174.700 0.043 0.000 0.998 82 T CA -0.848 61.289 62.100 0.061 0.000 0.994 82 T CB 1.863 70.744 68.868 0.022 0.000 0.960 82 T HN 0.739 nan 8.240 nan 0.000 0.448 83 A N 3.227 126.057 122.820 0.017 0.000 2.374 83 A HA 0.815 5.135 4.320 0.000 0.000 0.305 83 A C -0.351 177.212 177.584 -0.035 0.000 1.053 83 A CA -1.126 50.901 52.037 -0.017 0.000 0.726 83 A CB 1.257 20.228 19.000 -0.048 0.000 1.229 83 A HN 0.862 nan 8.150 nan 0.000 0.431 84 R N 2.238 122.709 120.500 -0.049 0.000 2.561 84 R HA 0.529 4.869 4.340 0.000 0.000 0.297 84 R C -3.009 173.220 176.300 -0.119 0.000 0.969 84 R CA -1.825 54.233 56.100 -0.071 0.000 0.879 84 R CB 2.287 32.554 30.300 -0.055 0.000 1.178 84 R HN 0.414 nan 8.270 nan 0.000 0.445 85 P HA -0.006 nan 4.420 nan 0.000 0.275 85 P C 0.394 177.563 177.300 -0.218 0.000 1.227 85 P CA -0.215 62.719 63.100 -0.277 0.000 0.781 85 P CB 0.981 32.359 31.700 -0.538 0.000 0.906 86 V N -0.307 119.499 119.914 -0.181 0.000 3.497 86 V HA 0.406 4.526 4.120 0.000 0.000 0.272 86 V C 0.361 176.389 176.094 -0.109 0.000 1.474 86 V CA 0.480 62.706 62.300 -0.124 0.000 1.025 86 V CB -0.442 31.331 31.823 -0.084 0.000 0.820 86 V HN 0.391 nan 8.190 nan 0.000 0.437 87 K N 0.488 120.815 120.400 -0.122 0.000 2.546 87 K HA 0.802 5.122 4.320 0.000 0.000 0.264 87 K C -1.774 174.777 176.600 -0.082 0.000 0.937 87 K CA 0.051 56.292 56.287 -0.076 0.000 0.833 87 K CB 2.438 34.925 32.500 -0.021 0.000 1.378 87 K HN 0.385 nan 8.250 nan 0.000 0.432 88 A N 2.137 124.935 122.820 -0.036 0.000 2.414 88 A HA 0.644 4.964 4.320 0.000 0.000 0.286 88 A C -0.336 177.289 177.584 0.068 0.000 1.073 88 A CA -0.292 51.756 52.037 0.018 0.000 0.727 88 A CB 1.352 20.367 19.000 0.026 0.000 1.215 88 A HN 0.797 nan 8.150 nan 0.000 0.430 89 G N 0.398 109.253 108.800 0.091 0.000 2.630 89 G HA2 0.372 4.333 3.960 0.000 0.000 0.223 89 G HA3 0.372 4.333 3.960 0.000 0.000 0.223 89 G C 0.886 175.842 174.900 0.093 0.000 1.434 89 G CA 0.045 45.193 45.100 0.081 0.000 1.057 89 G HN 0.826 nan 8.290 nan 0.000 0.570 90 R N -1.005 119.540 120.500 0.075 0.000 2.073 90 R HA 0.108 4.449 4.340 0.000 0.000 0.229 90 R C 2.165 178.537 176.300 0.120 0.000 1.120 90 R CA 1.212 57.350 56.100 0.064 0.000 0.967 90 R CB -0.007 30.320 30.300 0.046 0.000 0.862 90 R HN 0.438 nan 8.270 nan 0.000 0.436 91 R N -1.424 119.162 120.500 0.143 0.000 2.556 91 R HA 0.260 4.600 4.340 0.000 0.000 0.276 91 R C -0.492 175.936 176.300 0.213 0.000 0.931 91 R CA -0.165 56.046 56.100 0.186 0.000 1.061 91 R CB 1.317 31.699 30.300 0.137 0.000 1.432 91 R HN -0.052 nan 8.270 nan 0.000 0.547 92 S N 1.338 117.148 115.700 0.184 0.000 2.499 92 S HA 0.349 4.819 4.470 0.000 0.000 0.279 92 S C -1.018 173.702 174.600 0.200 0.000 1.219 92 S CA -0.411 57.908 58.200 0.198 0.000 1.062 92 S CB 1.296 64.586 63.200 0.150 0.000 0.978 92 S HN 0.051 nan 8.310 nan 0.000 0.489 93 L N 4.150 125.500 121.223 0.212 0.000 2.325 93 L HA 0.484 4.824 4.340 0.000 0.000 0.281 93 L C -0.307 176.577 176.870 0.024 0.000 1.004 93 L CA 0.019 54.907 54.840 0.080 0.000 0.823 93 L CB 1.632 43.700 42.059 0.015 0.000 1.236 93 L HN 0.542 nan 8.230 nan 0.000 0.415 94 T N 4.261 118.794 114.554 -0.036 0.000 2.771 94 T HA 0.590 4.940 4.350 0.000 0.000 0.291 94 T C -0.414 174.197 174.700 -0.148 0.000 0.954 94 T CA -0.360 61.671 62.100 -0.115 0.000 1.045 94 T CB 1.085 69.897 68.868 -0.092 0.000 0.917 94 T HN 0.331 nan 8.240 nan 0.000 0.484 95 V N 3.226 123.063 119.914 -0.128 0.000 2.540 95 V HA 0.414 4.534 4.120 0.000 0.000 0.302 95 V C 0.046 176.130 176.094 -0.017 0.000 1.035 95 V CA -0.954 61.293 62.300 -0.088 0.000 0.873 95 V CB 1.845 33.616 31.823 -0.087 0.000 0.992 95 V HN 0.871 nan 8.190 nan 0.000 0.428 96 E N 3.254 123.438 120.200 -0.028 0.000 2.174 96 E HA 0.623 4.974 4.350 0.000 0.000 0.282 96 E C -1.551 175.073 176.600 0.039 0.000 0.992 96 E CA -0.391 56.014 56.400 0.009 0.000 0.803 96 E CB 1.793 31.478 29.700 -0.024 0.000 1.090 96 E HN 0.500 nan 8.360 nan 0.000 0.396 97 V N 3.102 123.077 119.914 0.101 0.000 2.487 97 V HA 0.534 4.654 4.120 0.000 0.000 0.298 97 V C 0.331 176.468 176.094 0.072 0.000 1.028 97 V CA -0.305 62.056 62.300 0.102 0.000 0.860 97 V CB 1.049 32.971 31.823 0.164 0.000 0.991 97 V HN 0.853 nan 8.190 nan 0.000 0.427 101 A N 3.693 126.468 122.820 -0.075 0.000 2.288 101 A HA 0.887 5.207 4.320 0.000 0.000 0.320 101 A C -0.424 177.221 177.584 0.101 0.000 1.217 101 A CA -0.450 51.596 52.037 0.015 0.000 0.840 101 A CB 0.898 19.907 19.000 0.015 0.000 1.179 101 A HN 0.823 nan 8.150 nan 0.000 0.504 102 E N 1.294 121.591 120.200 0.162 0.000 2.199 102 E HA 0.427 4.777 4.350 0.000 0.000 0.269 102 E C -0.186 176.527 176.600 0.189 0.000 0.899 102 E CA -0.702 55.790 56.400 0.154 0.000 0.772 102 E CB 1.753 31.492 29.700 0.064 0.000 1.155 102 E HN 0.775 nan 8.360 nan 0.000 0.408 103 T N 0.087 114.696 114.554 0.093 0.000 2.946 103 T HA 0.072 4.422 4.350 0.000 0.000 0.311 103 T C 1.350 176.006 174.700 -0.073 0.000 1.063 103 T CA -0.137 61.884 62.100 -0.132 0.000 1.139 103 T CB 0.418 69.212 68.868 -0.122 0.000 0.994 103 T HN 0.418 nan 8.240 nan 0.000 0.547 104 I N 1.553 122.063 120.570 -0.100 0.000 2.202 104 I HA -0.007 4.164 4.170 0.000 0.000 0.242 104 I C 1.120 177.216 176.117 -0.035 0.000 1.091 104 I CA 1.117 62.399 61.300 -0.030 0.000 1.368 104 I CB -0.164 37.842 38.000 0.010 0.000 1.058 104 I HN 0.643 nan 8.210 nan 0.000 0.410 105 I N 1.125 121.669 120.570 -0.043 0.000 2.322 105 I HA 0.197 4.367 4.170 0.000 0.000 0.292 105 I C 1.113 177.208 176.117 -0.036 0.000 1.060 105 I CA 0.404 61.685 61.300 -0.032 0.000 1.309 105 I CB 0.548 38.536 38.000 -0.021 0.000 1.415 105 I HN 0.401 nan 8.210 nan 0.000 0.492 106 G N 5.077 113.858 108.800 -0.032 0.000 2.254 106 G HA2 -0.283 3.678 3.960 0.000 0.000 0.225 106 G HA3 -0.283 3.678 3.960 0.000 0.000 0.225 106 G C 0.806 175.690 174.900 -0.026 0.000 1.003 106 G CA -0.024 45.059 45.100 -0.029 0.000 0.622 106 G HN 0.629 nan 8.290 nan 0.000 0.507 107 R N 0.259 120.745 120.500 -0.023 0.000 3.336 107 R HA -0.165 4.175 4.340 0.000 0.000 0.260 107 R C -0.100 176.199 176.300 -0.001 0.000 1.032 107 R CA 1.386 57.480 56.100 -0.011 0.000 0.693 107 R CB -1.563 28.725 30.300 -0.021 0.000 1.134 107 R HN 0.759 nan 8.270 nan 0.000 0.433 108 Q N 0.266 120.070 119.800 0.008 0.000 2.256 108 Q HA 0.331 4.671 4.340 0.000 0.000 0.254 108 Q C 0.387 176.411 176.000 0.040 0.000 0.916 108 Q CA 0.223 56.036 55.803 0.016 0.000 0.932 108 Q CB 1.260 30.006 28.738 0.014 0.000 1.207 108 Q HN 0.388 nan 8.270 nan 0.000 0.426 109 Q N 0.405 120.219 119.800 0.023 0.000 2.286 109 Q HA 0.284 4.624 4.340 0.000 0.000 0.267 109 Q C 0.625 176.636 176.000 0.018 0.000 1.028 109 Q CA 0.874 56.690 55.803 0.021 0.000 0.901 109 Q CB -0.406 28.330 28.738 -0.003 0.000 1.183 109 Q HN 0.971 nan 8.270 nan 0.000 0.392 110 H N 0.782 119.865 119.070 0.022 0.000 2.788 110 H HA 0.648 5.205 4.556 0.000 0.000 0.262 110 H C 1.263 176.552 175.328 -0.065 0.000 0.968 110 H CA 1.803 57.846 56.048 -0.008 0.000 1.218 110 H CB 0.574 30.355 29.762 0.032 0.000 1.443 110 H HN 1.237 nan 8.280 nan 0.000 0.478 111 T N -1.944 112.567 114.554 -0.071 0.000 2.883 111 T HA 0.544 4.894 4.350 0.000 0.000 0.296 111 T C -0.485 174.166 174.700 -0.082 0.000 1.117 111 T CA -0.071 61.978 62.100 -0.084 0.000 1.006 111 T CB 1.296 nan 68.868 nan 0.000 1.191 111 T HN 0.727 nan 8.240 nan 0.000 0.508 112 C N 2.839 122.078 119.300 -0.102 0.000 2.808 112 C HA 0.485 4.945 4.460 0.000 0.000 0.236 112 C C -0.102 174.810 174.990 -0.129 0.000 1.021 112 C CA -0.328 58.627 59.018 -0.105 0.000 0.966 112 C CB -1.449 26.247 27.740 -0.073 0.000 1.763 112 C HN 0.904 nan 8.230 nan 0.000 0.687 113 T N 3.025 117.466 114.554 -0.188 0.000 2.817 113 T HA 0.675 5.026 4.350 0.000 0.000 0.293 113 T C 0.446 175.045 174.700 -0.169 0.000 0.964 113 T CA 0.116 62.067 62.100 -0.247 0.000 1.085 113 T CB 0.811 69.384 68.868 -0.492 0.000 0.921 113 T HN 0.856 nan 8.240 nan 0.000 0.502 114 R N 1.303 121.730 120.500 -0.123 0.000 2.532 114 R HA 0.845 5.185 4.340 0.000 0.000 0.295 114 R C 0.090 176.368 176.300 -0.036 0.000 0.968 114 R CA -0.643 55.422 56.100 -0.059 0.000 0.916 114 R CB 1.294 31.566 30.300 -0.047 0.000 1.124 114 R HN 0.988 nan 8.270 nan 0.000 0.463 115 G N -0.158 108.660 108.800 0.030 0.000 2.612 115 G HA2 0.574 4.534 3.960 0.000 0.000 0.298 115 G HA3 0.574 4.534 3.960 0.000 0.000 0.298 115 G C -1.440 173.481 174.900 0.035 0.000 1.336 115 G CA -0.275 44.847 45.100 0.038 0.000 0.953 115 G HN 0.740 nan 8.290 nan 0.000 0.482 116 I N 1.178 121.665 120.570 -0.139 0.000 2.418 116 I HA 0.544 4.714 4.170 0.000 0.000 0.287 116 I C -1.104 174.793 176.117 -0.367 0.000 1.008 116 I CA -0.953 60.252 61.300 -0.159 0.000 1.104 116 I CB 0.525 38.426 38.000 -0.163 0.000 1.264 116 I HN 0.468 nan 8.210 nan 0.000 0.438 117 F N 4.578 124.405 119.950 -0.205 0.000 2.458 117 F HA 0.602 5.129 4.527 -0.000 0.000 0.336 117 F C 0.898 176.536 175.800 -0.271 0.000 1.114 117 F CA -0.450 57.460 58.000 -0.149 0.000 0.987 117 F CB 1.069 40.040 39.000 -0.048 0.000 1.130 117 F HN 0.479 nan 8.300 nan 0.000 0.458 121 A N 5.553 128.283 122.820 -0.150 0.000 2.401 121 A HA 0.789 5.109 4.320 0.000 0.000 0.259 121 A C -0.311 177.054 177.584 -0.365 0.000 1.103 121 A CA -0.159 51.454 52.037 -0.707 0.000 0.789 121 A CB 0.193 18.799 19.000 -0.657 0.000 1.035 121 A HN 0.661 nan 8.150 nan 0.000 0.491 122 I N 5.037 125.378 120.570 -0.382 0.000 2.557 122 I HA 0.237 4.407 4.170 0.000 0.000 0.277 122 I C -2.318 173.626 176.117 -0.287 0.000 1.106 122 I CA -1.952 59.211 61.300 -0.229 0.000 1.180 122 I CB 0.571 38.501 38.000 -0.117 0.000 1.392 122 I HN 0.426 nan 8.210 nan 0.000 0.506 123 P HA 0.353 nan 4.420 nan 0.000 0.275 123 P C -0.129 177.049 177.300 -0.203 0.000 1.228 123 P CA 0.322 63.184 63.100 -0.397 0.000 0.786 123 P CB 1.168 32.551 31.700 -0.527 0.000 0.927 124 E N 0.268 120.368 120.200 -0.167 0.000 2.264 124 E HA 0.711 5.062 4.350 0.000 0.000 0.260 124 E C 0.326 176.886 176.600 -0.067 0.000 0.961 124 E CA -0.534 55.810 56.400 -0.093 0.000 0.834 124 E CB 1.240 30.895 29.700 -0.074 0.000 1.230 124 E HN 0.877 nan 8.360 nan 0.000 0.412 125 G N -1.931 106.845 108.800 -0.039 0.000 2.498 125 G HA2 0.365 4.325 3.960 0.000 0.000 0.651 125 G HA3 0.365 4.325 3.960 0.000 0.000 0.651 125 G C 0.840 175.733 174.900 -0.011 0.000 1.284 125 G CA 0.693 45.780 45.100 -0.022 0.000 0.950 125 G HN 1.458 nan 8.290 nan 0.000 0.511 126 E N -1.312 118.886 120.200 -0.003 0.000 2.028 126 E HA 0.230 4.580 4.350 0.000 0.000 0.191 126 E C 2.088 178.693 176.600 0.008 0.000 0.988 126 E CA 2.484 58.885 56.400 0.001 0.000 0.799 126 E CB -0.976 28.725 29.700 0.002 0.000 0.755 126 E HN 2.113 nan 8.360 nan 0.000 0.447 127 D N -0.258 120.152 120.400 0.015 0.000 2.870 127 D HA 0.642 5.282 4.640 0.000 0.000 0.241 127 D C 1.528 177.854 176.300 0.045 0.000 1.234 127 D CA 0.728 54.744 54.000 0.027 0.000 0.844 127 D CB -0.563 40.254 40.800 0.028 0.000 1.051 127 D HN 0.628 nan 8.370 nan 0.000 0.469 128 A N 0.300 123.136 122.820 0.027 0.000 1.854 128 A HA 0.323 4.643 4.320 0.000 0.000 0.214 128 A C 2.699 180.313 177.584 0.049 0.000 1.192 128 A CA 1.790 53.841 52.037 0.023 0.000 0.611 128 A CB -0.625 18.365 19.000 -0.016 0.000 0.832 128 A HN 1.075 nan 8.150 nan 0.000 0.442 129 A N -0.887 121.952 122.820 0.032 0.000 2.186 129 A HA 0.159 4.479 4.320 0.000 0.000 0.219 129 A C 2.071 179.684 177.584 0.050 0.000 1.159 129 A CA 2.074 54.131 52.037 0.034 0.000 0.680 129 A CB -0.888 nan 19.000 nan 0.000 0.787 129 A HN 1.001 nan 8.150 nan 0.000 0.467 130 S N -1.871 113.865 115.700 0.060 0.000 2.572 130 S HA 0.383 4.853 4.470 0.000 0.000 0.228 130 S C 0.289 174.929 174.600 0.066 0.000 0.963 130 S CA -0.591 57.638 58.200 0.048 0.000 0.939 130 S CB -0.299 62.917 63.200 0.026 0.000 0.804 130 S HN 0.473 nan 8.310 nan 0.000 0.480 131 Y N 2.530 122.818 120.300 -0.020 0.000 2.436 131 Y HA 0.433 4.983 4.550 -0.000 0.000 0.336 131 Y C 0.012 175.903 175.900 -0.014 0.000 1.049 131 Y CA -0.840 57.246 58.100 -0.024 0.000 1.294 131 Y CB 0.941 39.377 38.460 -0.041 0.000 1.179 131 Y HN 0.194 nan 8.280 nan 0.000 0.520 132 V N 6.406 125.968 119.914 -0.586 0.000 2.555 132 V HA 0.472 4.592 4.120 0.000 0.000 0.302 132 V C -0.421 175.186 176.094 -0.812 0.000 1.038 132 V CA -1.341 60.672 62.300 -0.478 0.000 0.887 132 V CB 1.385 33.085 31.823 -0.205 0.000 0.991 132 V HN 0.841 nan 8.190 nan 0.000 0.434 133 L N 6.729 127.728 121.223 -0.374 0.000 2.628 133 L HA 0.170 4.511 4.340 0.000 0.000 0.292 133 L C -1.596 175.230 176.870 -0.073 0.000 1.250 133 L CA -0.602 54.206 54.840 -0.054 0.000 0.892 133 L CB 0.266 42.484 42.059 0.265 0.000 1.138 133 L HN 0.609 nan 8.230 nan 0.000 0.502 134 P HA 0.025 nan 4.420 nan 0.000 0.272 134 P C -0.586 176.753 177.300 0.065 0.000 1.230 134 P CA -0.468 62.562 63.100 -0.116 0.000 0.788 134 P CB 0.540 32.074 31.700 -0.278 0.000 0.949 135 E N 0.580 120.811 120.200 0.050 0.000 2.415 135 E HA 0.070 4.420 4.350 0.000 0.000 0.262 135 E C -0.786 175.952 176.600 0.230 0.000 1.038 135 E CA -0.446 56.020 56.400 0.110 0.000 0.921 135 E CB 0.262 29.986 29.700 0.040 0.000 0.950 135 E HN 0.256 nan 8.360 nan 0.000 0.438 136 L N 5.666 127.010 121.223 0.202 0.000 2.272 136 L HA 0.365 4.705 4.340 0.000 0.000 0.289 136 L C -1.351 175.536 176.870 0.028 0.000 1.032 136 L CA -0.173 54.774 54.840 0.180 0.000 0.810 136 L CB 0.812 42.868 42.059 -0.005 0.000 1.205 136 L HN 0.465 nan 8.230 nan 0.000 0.422 137 L N 3.580 124.790 121.223 -0.022 0.000 2.334 137 L HA 0.610 4.950 4.340 0.000 0.000 0.273 137 L C 0.424 177.168 176.870 -0.209 0.000 1.013 137 L CA -0.868 53.855 54.840 -0.195 0.000 0.816 137 L CB 1.893 43.682 42.059 -0.450 0.000 1.278 137 L HN 0.676 nan 8.230 nan 0.000 0.431 138 T N -1.818 112.630 114.554 -0.177 0.000 2.919 138 T HA 0.470 4.820 4.350 0.000 0.000 0.302 138 T C 0.116 174.783 174.700 -0.055 0.000 1.031 138 T CA -0.505 61.540 62.100 -0.093 0.000 1.127 138 T CB 0.995 69.832 68.868 -0.051 0.000 0.952 138 T HN 0.711 nan 8.240 nan 0.000 0.540 139 E N 0.775 121.015 120.200 0.066 0.000 2.319 139 E HA 0.544 4.894 4.350 0.000 0.000 0.268 139 E C 0.393 177.067 176.600 0.123 0.000 1.050 139 E CA -0.370 56.152 56.400 0.203 0.000 0.878 139 E CB -0.269 29.515 29.700 0.140 0.000 1.066 139 E HN 1.184 nan 8.360 nan 0.000 0.406 140 E N -0.000 120.278 120.200 0.131 0.000 2.383 140 E HA 0.514 4.864 4.350 0.000 0.000 0.264 140 E C 0.706 177.328 176.600 0.037 0.000 1.050 140 E CA 0.039 56.477 56.400 0.064 0.000 0.896 140 E CB 0.013 29.742 29.700 0.048 0.000 0.982 140 E HN 1.280 nan 8.360 nan 0.000 0.424 141 T N 3.227 117.795 114.554 0.023 0.000 2.779 141 T HA 0.516 4.866 4.350 0.000 0.000 0.296 141 T C -1.419 173.286 174.700 0.008 0.000 0.938 141 T CA -1.109 60.999 62.100 0.013 0.000 1.119 141 T CB -0.497 68.376 68.868 0.008 0.000 0.891 141 T HN 0.446 nan 8.240 nan 0.000 0.526 142 P HA 0.495 nan 4.420 nan 0.000 0.275 142 P C 0.462 177.763 177.300 0.001 0.000 1.228 142 P CA -0.214 62.887 63.100 0.001 0.000 0.786 142 P CB 0.033 31.732 31.700 -0.001 0.000 0.927 148 V N 2.717 122.699 119.914 0.114 0.000 2.398 148 V HA 0.708 4.828 4.120 0.000 0.000 0.286 148 V C 0.488 176.651 176.094 0.115 0.000 1.026 148 V CA -0.146 62.211 62.300 0.095 0.000 0.868 148 V CB 1.379 33.247 31.823 0.075 0.000 0.982 148 V HN 0.967 nan 8.190 nan 0.000 0.443 152 E N 1.089 121.208 120.200 -0.135 0.000 2.392 152 E HA 0.715 5.065 4.350 0.000 0.000 0.279 152 E C -1.280 175.142 176.600 -0.297 0.000 0.964 152 E CA -0.649 55.626 56.400 -0.208 0.000 0.777 152 E CB 2.063 31.572 29.700 -0.318 0.000 1.249 152 E HN 0.942 nan 8.360 nan 0.000 0.449 153 I N 1.695 122.044 120.570 -0.368 0.000 2.779 153 I HA 0.170 4.340 4.170 0.000 0.000 0.285 153 I C 0.008 175.719 176.117 -0.677 0.000 1.134 153 I CA -0.653 60.355 61.300 -0.488 0.000 1.398 153 I CB 1.030 38.698 38.000 -0.554 0.000 1.404 153 I HN 0.240 nan 8.210 nan 0.000 0.587 154 V N 6.342 125.982 119.914 -0.457 0.000 2.408 154 V HA 0.170 4.290 4.120 0.000 0.000 0.267 154 V C -0.109 175.783 176.094 -0.338 0.000 1.047 154 V CA -0.173 61.928 62.300 -0.331 0.000 0.937 154 V CB 0.083 31.807 31.823 -0.165 0.000 0.999 154 V HN 0.302 nan 8.190 nan 0.000 0.472 155 F N 6.625 126.556 119.950 -0.032 0.000 2.377 155 F HA 0.399 4.926 4.527 0.000 0.000 0.328 155 F C -0.975 174.816 175.800 -0.016 0.000 1.094 155 F CA -2.155 55.828 58.000 -0.027 0.000 1.093 155 F CB 0.521 39.507 39.000 -0.023 0.000 1.214 155 F HN 0.336 nan 8.300 nan 0.000 0.518 156 P HA -0.192 nan 4.420 nan 0.000 0.216 156 P C 0.919 178.288 177.300 0.115 0.000 1.154 156 P CA 1.580 64.741 63.100 0.102 0.000 0.865 156 P CB 0.191 31.937 31.700 0.077 0.000 0.789 157 D N -1.044 119.437 120.400 0.135 0.000 2.265 157 D HA -0.141 4.499 4.640 0.000 0.000 0.208 157 D C 1.679 178.103 176.300 0.206 0.000 0.977 157 D CA 0.953 55.031 54.000 0.129 0.000 0.871 157 D CB -0.417 40.419 40.800 0.061 0.000 0.925 157 D HN 0.378 nan 8.370 nan 0.000 0.485 158 Q N -0.622 119.309 119.800 0.219 0.000 2.360 158 Q HA 0.323 4.663 4.340 0.000 0.000 0.202 158 Q C 0.091 176.207 176.000 0.193 0.000 0.915 158 Q CA -0.012 55.952 55.803 0.267 0.000 0.943 158 Q CB 0.948 29.810 28.738 0.207 0.000 1.064 158 Q HN 0.082 nan 8.270 nan 0.000 0.511 159 A N 1.553 124.395 122.820 0.037 0.000 2.380 159 A HA 0.526 4.846 4.320 0.000 0.000 0.315 159 A C -0.554 176.782 177.584 -0.414 0.000 1.101 159 A CA -0.911 50.954 52.037 -0.287 0.000 0.771 159 A CB 0.862 19.768 19.000 -0.156 0.000 1.287 159 A HN 0.287 nan 8.150 nan 0.000 0.436 160 N N -0.367 117.891 118.700 -0.737 0.000 2.405 160 N HA 0.233 4.973 4.740 0.000 0.000 0.269 160 N C 0.898 176.302 175.510 -0.176 0.000 1.249 160 N CA 0.091 52.876 53.050 -0.442 0.000 0.974 160 N CB 0.453 38.612 38.487 -0.546 0.000 1.204 160 N HN 0.572 nan 8.380 nan 0.000 0.565 161 S N -2.276 113.381 115.700 -0.072 0.000 2.507 161 S HA -0.037 4.433 4.470 0.000 0.000 0.235 161 S C 1.407 175.974 174.600 -0.055 0.000 0.988 161 S CA 0.367 58.543 58.200 -0.039 0.000 0.944 161 S CB -0.874 62.323 63.200 -0.006 0.000 0.762 161 S HN 0.756 nan 8.310 nan 0.000 0.526 162 A N 0.468 123.237 122.820 -0.085 0.000 2.251 162 A HA 0.582 4.902 4.320 0.000 0.000 0.209 162 A C 1.690 179.221 177.584 -0.088 0.000 1.187 162 A CA 0.417 52.408 52.037 -0.077 0.000 0.823 162 A CB -1.035 17.918 19.000 -0.078 0.000 0.846 162 A HN 1.525 nan 8.150 nan 0.000 0.486 163 G N -0.852 107.882 108.800 -0.110 0.000 2.141 163 G HA2 -0.232 3.728 3.960 0.000 0.000 0.242 163 G HA3 -0.232 3.728 3.960 0.000 0.000 0.242 163 G C 0.331 175.150 174.900 -0.135 0.000 0.982 163 G CA 0.378 45.416 45.100 -0.102 0.000 0.662 163 G HN 0.631 nan 8.290 nan 0.000 0.527 167 G N 1.174 109.924 108.800 -0.083 0.000 2.450 167 G HA2 -0.087 3.874 3.960 0.000 0.000 0.220 167 G HA3 -0.087 3.874 3.960 0.000 0.000 0.220 167 G C 1.639 176.562 174.900 0.038 0.000 1.130 167 G CA 1.000 45.884 45.100 -0.360 0.000 0.760 167 G HN 1.004 nan 8.290 nan 0.000 0.557 168 G N 0.378 109.250 108.800 0.120 0.000 2.442 168 G HA2 -0.152 3.809 3.960 0.000 0.000 0.219 168 G HA3 -0.152 3.809 3.960 0.000 0.000 0.219 168 G C 1.618 176.621 174.900 0.172 0.000 1.141 168 G CA 1.237 46.427 45.100 0.150 0.000 0.763 168 G HN 0.486 nan 8.290 nan 0.000 0.554 169 E N 0.297 120.609 120.200 0.186 0.000 2.158 169 E HA 0.210 4.561 4.350 0.000 0.000 0.191 169 E C 2.717 179.440 176.600 0.207 0.000 0.982 169 E CA 0.934 57.447 56.400 0.189 0.000 0.823 169 E CB -0.278 29.552 29.700 0.217 0.000 0.766 169 E HN 0.292 nan 8.360 nan 0.000 0.468 170 A N 0.448 123.391 122.820 0.204 0.000 1.902 170 A HA -0.157 4.163 4.320 0.000 0.000 0.217 170 A C 2.211 180.005 177.584 0.349 0.000 1.181 170 A CA 1.293 53.497 52.037 0.278 0.000 0.623 170 A CB -0.643 18.546 19.000 0.314 0.000 0.818 170 A HN 0.296 nan 8.150 nan 0.000 0.443 171 I N -0.243 120.546 120.570 0.366 0.000 2.226 171 I HA -0.282 3.888 4.170 0.000 0.000 0.245 171 I C 2.951 179.207 176.117 0.232 0.000 1.100 171 I CA 1.037 62.545 61.300 0.345 0.000 1.374 171 I CB -0.284 37.924 38.000 0.347 0.000 1.057 171 I HN 0.360 nan 8.210 nan 0.000 0.413 172 A N -0.039 122.899 122.820 0.197 0.000 1.978 172 A HA -0.220 4.100 4.320 0.000 0.000 0.220 172 A C 1.393 179.048 177.584 0.118 0.000 1.170 172 A CA 1.016 53.130 52.037 0.129 0.000 0.636 172 A CB -0.731 18.346 19.000 0.128 0.000 0.810 172 A HN 0.411 nan 8.150 nan 0.000 0.448 176 K N 1.861 122.125 120.400 -0.226 0.000 2.020 176 K HA -0.036 4.284 4.320 0.000 0.000 0.212 176 K C 2.411 178.918 176.600 -0.154 0.000 1.050 176 K CA 1.789 57.981 56.287 -0.159 0.000 0.929 176 K CB -0.364 32.020 32.500 -0.192 0.000 0.714 176 K HN 0.318 nan 8.250 nan 0.000 0.443 177 A N 0.926 123.558 122.820 -0.313 0.000 1.940 177 A HA -0.153 4.167 4.320 0.000 0.000 0.219 177 A C 2.296 179.810 177.584 -0.117 0.000 1.176 177 A CA 2.038 53.946 52.037 -0.214 0.000 0.631 177 A CB -0.763 18.091 19.000 -0.243 0.000 0.814 177 A HN 0.519 nan 8.150 nan 0.000 0.446 178 A N -1.188 121.509 122.820 -0.204 0.000 1.902 178 A HA -0.038 4.283 4.320 0.000 0.000 0.217 178 A C 2.036 179.588 177.584 -0.053 0.000 1.181 178 A CA 1.612 53.552 52.037 -0.163 0.000 0.623 178 A CB -0.696 18.090 19.000 -0.356 0.000 0.818 178 A HN 0.746 nan 8.150 nan 0.000 0.443 179 F N 0.715 120.577 119.950 -0.147 0.000 2.102 179 F HA -0.139 4.388 4.527 0.000 0.000 0.298 179 F C 2.188 177.957 175.800 -0.051 0.000 1.105 179 F CA 1.865 59.823 58.000 -0.070 0.000 1.239 179 F CB -0.443 38.531 39.000 -0.044 0.000 0.991 179 F HN 0.024 nan 8.300 nan 0.000 0.474 180 V N 0.822 120.868 119.914 0.221 0.000 2.255 180 V HA -0.338 3.782 4.120 0.000 0.000 0.247 180 V C 2.803 178.894 176.094 -0.005 0.000 1.051 180 V CA 2.054 64.433 62.300 0.131 0.000 1.018 180 V CB -1.636 30.254 31.823 0.110 0.000 0.641 180 V HN 0.509 nan 8.190 nan 0.000 0.445 181 A N -0.132 122.685 122.820 -0.005 0.000 1.865 181 A HA -0.162 4.158 4.320 0.000 0.000 0.217 181 A C 2.443 180.023 177.584 -0.008 0.000 1.191 181 A CA 2.384 54.427 52.037 0.009 0.000 0.623 181 A CB -0.999 18.010 19.000 0.015 0.000 0.826 181 A HN 0.605 nan 8.150 nan 0.000 0.444 182 A N -0.830 121.942 122.820 -0.079 0.000 1.883 182 A HA -0.165 4.155 4.320 0.000 0.000 0.217 182 A C 2.539 180.062 177.584 -0.101 0.000 1.186 182 A CA 2.481 54.463 52.037 -0.092 0.000 0.624 182 A CB -1.063 17.849 19.000 -0.147 0.000 0.822 182 A HN 0.632 nan 8.150 nan 0.000 0.444 183 S N -0.976 114.559 115.700 -0.276 0.000 2.368 183 S HA -0.146 4.324 4.470 0.000 0.000 0.224 183 S C 2.175 176.705 174.600 -0.116 0.000 1.029 183 S CA 1.276 59.295 58.200 -0.302 0.000 0.988 183 S CB -0.339 62.507 63.200 -0.590 0.000 0.838 183 S HN 0.586 nan 8.310 nan 0.000 0.462 184 R N -0.991 119.474 120.500 -0.059 0.000 2.096 184 R HA -0.101 4.239 4.340 0.000 0.000 0.235 184 R C 2.210 178.520 176.300 0.016 0.000 1.127 184 R CA 1.811 57.907 56.100 -0.006 0.000 0.968 184 R CB -0.545 29.769 30.300 0.023 0.000 0.861 184 R HN 0.594 nan 8.270 nan 0.000 0.440 185 Y N 0.624 120.890 120.300 -0.056 0.000 2.145 185 Y HA -0.301 4.249 4.550 0.000 0.000 0.286 185 Y C 2.478 178.355 175.900 -0.039 0.000 1.145 185 Y CA 1.729 59.807 58.100 -0.036 0.000 1.148 185 Y CB -0.150 38.292 38.460 -0.030 0.000 0.981 185 Y HN 0.278 nan 8.280 nan 0.000 0.507 186 C N -1.555 117.790 119.300 0.075 0.000 2.780 186 C HA 0.570 5.030 4.460 0.000 0.000 0.267 186 C C 1.973 176.934 174.990 -0.049 0.000 1.266 186 C CA 0.185 59.210 59.018 0.012 0.000 1.709 186 C CB -0.401 27.387 27.740 0.079 0.000 1.975 186 C HN 0.879 nan 8.230 nan 0.000 0.582 187 G N 1.024 109.790 108.800 -0.057 0.000 2.148 187 G HA2 -0.211 3.749 3.960 0.000 0.000 0.254 187 G HA3 -0.211 3.749 3.960 0.000 0.000 0.254 187 G C -0.153 174.721 174.900 -0.044 0.000 0.981 187 G CA 0.757 45.824 45.100 -0.055 0.000 0.670 187 G HN 0.731 nan 8.290 nan 0.000 0.528 188 K N -1.176 119.195 120.400 -0.047 0.000 2.395 188 K HA 0.717 5.037 4.320 0.000 0.000 0.245 188 K C -0.266 176.301 176.600 -0.055 0.000 1.017 188 K CA -1.312 54.955 56.287 -0.033 0.000 0.852 188 K CB 1.810 34.301 32.500 -0.016 0.000 1.311 188 K HN 0.115 nan 8.250 nan 0.000 0.452 189 L N 2.037 123.259 121.223 -0.001 0.000 2.485 189 L HA 0.184 4.524 4.340 0.000 0.000 0.275 189 L C -0.694 176.175 176.870 -0.002 0.000 1.207 189 L CA 0.229 55.096 54.840 0.045 0.000 0.855 189 L CB 0.822 42.966 42.059 0.142 0.000 1.114 189 L HN 0.447 nan 8.230 nan 0.000 0.485 190 V N 3.665 123.548 119.914 -0.053 0.000 3.001 190 V HA 0.916 5.036 4.120 0.000 0.000 0.314 190 V C -0.651 175.533 176.094 0.150 0.000 1.099 190 V CA -0.413 61.856 62.300 -0.050 0.000 0.989 190 V CB 1.742 33.421 31.823 -0.241 0.000 1.040 190 V HN 0.867 nan 8.190 nan 0.000 0.434 191 V N 0.969 120.960 119.914 0.129 0.000 2.876 191 V HA 0.755 4.875 4.120 0.000 0.000 0.312 191 V C -0.456 175.717 176.094 0.132 0.000 1.085 191 V CA -0.965 61.440 62.300 0.174 0.000 0.945 191 V CB 1.535 33.436 31.823 0.130 0.000 1.017 191 V HN 1.291 nan 8.190 nan 0.000 0.428 192 L N 3.965 125.276 121.223 0.147 0.000 2.462 192 L HA 0.662 5.002 4.340 0.000 0.000 0.272 192 L C 0.992 177.924 176.870 0.104 0.000 1.166 192 L CA 1.377 56.296 54.840 0.132 0.000 0.880 192 L CB 1.058 43.199 42.059 0.138 0.000 1.142 192 L HN 1.014 nan 8.230 nan 0.000 0.473 193 A N 3.239 126.117 122.820 0.096 0.000 2.055 193 A HA 0.469 4.789 4.320 0.000 0.000 0.205 193 A C 0.556 178.181 177.584 0.069 0.000 1.235 193 A CA 0.750 52.829 52.037 0.070 0.000 0.822 193 A CB -0.103 18.929 19.000 0.053 0.000 0.903 193 A HN 0.873 nan 8.150 nan 0.000 0.473 194 S N -1.052 114.700 115.700 0.087 0.000 2.567 194 S HA 0.577 5.047 4.470 0.000 0.000 0.270 194 S C -0.746 173.905 174.600 0.086 0.000 1.152 194 S CA 0.125 58.367 58.200 0.070 0.000 0.835 194 S CB 1.050 64.267 63.200 0.029 0.000 1.115 194 S HN 1.211 nan 8.310 nan 0.000 0.459 195 S N 0.568 116.287 115.700 0.032 0.000 2.526 195 S HA 0.780 5.251 4.470 0.000 0.000 0.293 195 S C -0.808 173.698 174.600 -0.156 0.000 1.092 195 S CA -0.758 57.370 58.200 -0.121 0.000 0.980 195 S CB 1.493 64.644 63.200 -0.082 0.000 1.048 195 S HN 0.710 nan 8.310 nan 0.000 0.483 196 E N 1.251 121.305 120.200 -0.244 0.000 2.351 196 E HA 0.254 4.605 4.350 0.000 0.000 0.255 196 E C 0.231 176.736 176.600 -0.158 0.000 1.188 196 E CA -0.777 55.525 56.400 -0.163 0.000 0.940 196 E CB 0.440 30.055 29.700 -0.141 0.000 1.094 196 E HN 0.710 nan 8.360 nan 0.000 0.474 197 R N 1.010 121.444 120.500 -0.110 0.000 2.537 197 R HA 0.026 4.366 4.340 0.000 0.000 0.281 197 R C -0.384 175.837 176.300 -0.131 0.000 0.988 197 R CA 0.467 56.511 56.100 -0.093 0.000 1.077 197 R CB -0.064 30.194 30.300 -0.070 0.000 0.932 197 R HN 0.368 nan 8.270 nan 0.000 0.409 198 I N 4.359 124.841 120.570 -0.146 0.000 2.447 198 I HA 0.213 4.383 4.170 0.000 0.000 0.287 198 I C -0.709 175.246 176.117 -0.269 0.000 1.023 198 I CA -0.748 60.401 61.300 -0.252 0.000 1.083 198 I CB 2.023 39.839 38.000 -0.307 0.000 1.245 198 I HN 0.520 nan 8.210 nan 0.000 0.434 199 D N 6.209 126.437 120.400 -0.286 0.000 2.217 199 D HA 0.387 5.027 4.640 0.000 0.000 0.243 199 D C -0.906 175.203 176.300 -0.318 0.000 1.054 199 D CA -0.179 53.703 54.000 -0.196 0.000 0.838 199 D CB 2.212 42.957 40.800 -0.092 0.000 1.162 199 D HN 0.111 nan 8.370 nan 0.000 0.472 200 F N 0.942 120.889 119.950 -0.004 0.000 2.405 200 F HA 0.324 4.852 4.527 0.000 0.000 0.355 200 F C 1.275 177.067 175.800 -0.014 0.000 1.121 200 F CA -0.628 57.369 58.000 -0.005 0.000 1.112 200 F CB 1.721 40.726 39.000 0.008 0.000 1.126 200 F HN 0.447 nan 8.300 nan 0.000 0.481 201 A N 4.509 127.409 122.820 0.134 0.000 1.898 201 A HA 0.097 4.417 4.320 0.000 0.000 0.214 201 A C 0.918 178.535 177.584 0.054 0.000 1.183 201 A CA 0.776 52.851 52.037 0.063 0.000 0.622 201 A CB -0.022 18.990 19.000 0.021 0.000 0.824 201 A HN 0.769 nan 8.150 nan 0.000 0.444 202 R N -2.457 118.088 120.500 0.076 0.000 2.799 202 R HA 0.727 5.067 4.340 0.000 0.000 0.270 202 R C -0.773 175.552 176.300 0.042 0.000 1.010 202 R CA -0.281 55.833 56.100 0.025 0.000 0.916 202 R CB 1.198 31.467 30.300 -0.053 0.000 1.228 202 R HN 0.181 nan 8.270 nan 0.000 0.469 203 A N 2.058 124.871 122.820 -0.013 0.000 2.327 203 A HA 0.507 4.827 4.320 0.000 0.000 0.283 203 A C -0.078 177.490 177.584 -0.026 0.000 1.127 203 A CA -0.844 51.161 52.037 -0.053 0.000 0.810 203 A CB 0.259 19.206 19.000 -0.089 0.000 1.066 203 A HN 0.604 nan 8.150 nan 0.000 0.492 204 I N 1.463 122.012 120.570 -0.036 0.000 2.396 204 I HA 0.249 4.419 4.170 0.000 0.000 0.292 204 I C 0.450 176.540 176.117 -0.046 0.000 0.999 204 I CA 0.056 61.349 61.300 -0.010 0.000 1.310 204 I CB 1.316 39.317 38.000 0.001 0.000 1.404 204 I HN 0.734 nan 8.210 nan 0.000 0.496 205 E N 3.242 123.425 120.200 -0.028 0.000 2.222 205 E HA 0.205 4.556 4.350 0.000 0.000 0.267 205 E C 0.683 177.254 176.600 -0.048 0.000 0.963 205 E CA -0.733 55.641 56.400 -0.044 0.000 0.837 205 E CB 2.174 31.859 29.700 -0.024 0.000 1.183 205 E HN 0.478 nan 8.360 nan 0.000 0.403 206 I N 1.608 122.144 120.570 -0.056 0.000 2.194 206 I HA -0.140 4.030 4.170 0.000 0.000 0.246 206 I C 1.557 177.647 176.117 -0.044 0.000 1.093 206 I CA 1.812 63.080 61.300 -0.053 0.000 1.355 206 I CB -0.319 37.655 38.000 -0.043 0.000 1.046 206 I HN 0.627 nan 8.210 nan 0.000 0.413 207 G N 0.963 109.748 108.800 -0.025 0.000 3.332 207 G HA2 0.107 4.067 3.960 0.000 0.000 0.242 207 G HA3 0.107 4.067 3.960 0.000 0.000 0.242 207 G C 0.209 175.104 174.900 -0.008 0.000 1.276 207 G CA -0.178 44.916 45.100 -0.009 0.000 0.988 207 G HN 0.454 nan 8.290 nan 0.000 0.517 208 E N -0.611 119.572 120.200 -0.029 0.000 2.359 208 E HA 0.552 4.903 4.350 0.000 0.000 0.266 208 E C -0.487 176.078 176.600 -0.058 0.000 0.920 208 E CA -1.002 55.383 56.400 -0.024 0.000 0.788 208 E CB 2.310 32.007 29.700 -0.005 0.000 1.279 208 E HN 0.263 nan 8.360 nan 0.000 0.438 209 I N -1.548 118.994 120.570 -0.046 0.000 2.607 209 I HA 0.537 4.708 4.170 0.000 0.000 0.305 209 I C -0.100 175.985 176.117 -0.053 0.000 0.995 209 I CA -1.190 60.062 61.300 -0.080 0.000 1.148 209 I CB 1.327 39.293 38.000 -0.058 0.000 1.323 209 I HN 0.205 nan 8.210 nan 0.000 0.461 210 V N 1.316 121.157 119.914 -0.120 0.000 2.617 210 V HA 0.589 4.709 4.120 0.000 0.000 0.298 210 V C -0.324 175.786 176.094 0.027 0.000 1.048 210 V CA -0.468 61.797 62.300 -0.058 0.000 0.964 210 V CB 1.365 33.067 31.823 -0.201 0.000 1.004 210 V HN 0.986 nan 8.190 nan 0.000 0.466 211 E N 2.389 122.724 120.200 0.225 0.000 2.216 211 E HA 0.701 5.052 4.350 0.000 0.000 0.260 211 E C -0.703 176.190 176.600 0.490 0.000 0.880 211 E CA -0.753 55.846 56.400 0.333 0.000 0.765 211 E CB 1.755 31.613 29.700 0.264 0.000 1.174 211 E HN 1.178 nan 8.360 nan 0.000 0.417 212 A N 3.241 126.360 122.820 0.499 0.000 2.292 212 A HA 0.679 4.999 4.320 0.000 0.000 0.319 212 A C -0.471 177.295 177.584 0.302 0.000 1.206 212 A CA -0.252 52.005 52.037 0.365 0.000 0.835 212 A CB 1.338 20.467 19.000 0.215 0.000 1.164 212 A HN 0.675 nan 8.150 nan 0.000 0.505 213 Q N 0.382 120.362 119.800 0.301 0.000 2.333 213 Q HA 0.731 5.071 4.340 0.000 0.000 0.268 213 Q C -0.574 175.534 176.000 0.180 0.000 1.007 213 Q CA -0.356 55.616 55.803 0.281 0.000 0.810 213 Q CB 1.644 30.653 28.738 0.451 0.000 1.264 213 Q HN 2.439 nan 8.270 nan 0.000 0.452 214 A N 2.327 125.239 122.820 0.153 0.000 2.422 214 A HA 0.945 5.266 4.320 0.000 0.000 0.302 214 A C -0.788 176.890 177.584 0.157 0.000 1.041 214 A CA -0.248 51.847 52.037 0.096 0.000 0.708 214 A CB 1.060 20.070 19.000 0.016 0.000 1.257 214 A HN 1.759 nan 8.150 nan 0.000 0.414 215 H N -1.438 117.646 119.070 0.023 0.000 3.008 215 H HA 0.688 5.244 4.556 0.000 0.000 0.354 215 H C -1.424 173.894 175.328 -0.016 0.000 1.252 215 H CA -1.139 54.918 56.048 0.016 0.000 1.117 215 H CB 0.980 30.760 29.762 0.030 0.000 1.857 215 H HN 0.398 nan 8.280 nan 0.000 0.547 216 V N 2.320 122.200 119.914 -0.055 0.000 2.508 216 V HA 0.026 4.146 4.120 0.000 0.000 0.281 216 V C 0.817 176.843 176.094 -0.114 0.000 1.041 216 V CA 0.276 62.460 62.300 -0.193 0.000 1.016 216 V CB 0.850 32.438 31.823 -0.392 0.000 0.984 216 V HN 0.941 nan 8.190 nan 0.000 0.478 217 E N 3.925 124.025 120.200 -0.167 0.000 2.079 217 E HA 0.106 4.456 4.350 0.000 0.000 0.191 217 E C 0.668 177.243 176.600 -0.041 0.000 0.961 217 E CA 0.433 56.803 56.400 -0.050 0.000 0.823 217 E CB 0.409 30.084 29.700 -0.041 0.000 0.789 217 E HN 0.767 nan 8.360 nan 0.000 0.459 218 R N -0.700 119.751 120.500 -0.083 0.000 2.739 218 R HA 0.583 4.923 4.340 0.000 0.000 0.271 218 R C -1.472 174.764 176.300 -0.108 0.000 1.010 218 R CA -0.790 55.266 56.100 -0.073 0.000 0.897 218 R CB 1.609 31.886 30.300 -0.039 0.000 1.236 218 R HN -0.185 nan 8.270 nan 0.000 0.466 219 V N 1.754 121.621 119.914 -0.079 0.000 2.443 219 V HA 0.517 4.638 4.120 0.000 0.000 0.293 219 V C 0.529 176.614 176.094 -0.015 0.000 1.021 219 V CA -0.269 61.992 62.300 -0.066 0.000 0.848 219 V CB 1.317 33.119 31.823 -0.035 0.000 0.998 219 V HN 0.989 nan 8.190 nan 0.000 0.424 220 G N 3.247 112.041 108.800 -0.011 0.000 2.504 220 G HA2 0.482 4.442 3.960 0.000 0.000 0.257 220 G HA3 0.482 4.442 3.960 0.000 0.000 0.257 220 G C 1.055 175.966 174.900 0.017 0.000 1.451 220 G CA 0.337 45.439 45.100 0.003 0.000 1.059 220 G HN 0.825 nan 8.290 nan 0.000 0.550 221 R N -1.872 118.637 120.500 0.017 0.000 2.066 221 R HA 0.395 4.735 4.340 0.000 0.000 0.224 221 R C 2.606 178.921 176.300 0.025 0.000 1.122 221 R CA 2.317 58.431 56.100 0.022 0.000 0.974 221 R CB -1.395 28.915 30.300 0.016 0.000 0.871 221 R HN 1.006 nan 8.270 nan 0.000 0.435 222 S N -0.981 114.731 115.700 0.020 0.000 2.549 222 S HA 0.616 5.086 4.470 0.000 0.000 0.225 222 S C 1.397 176.008 174.600 0.018 0.000 1.039 222 S CA 0.726 58.938 58.200 0.021 0.000 0.942 222 S CB 0.071 63.282 63.200 0.018 0.000 0.881 222 S HN 0.931 nan 8.310 nan 0.000 0.503 226 I N 3.756 124.322 120.570 -0.006 0.000 2.465 226 I HA 0.490 4.660 4.170 0.000 0.000 0.291 226 I C 0.016 176.092 176.117 -0.069 0.000 1.014 226 I CA -0.171 61.090 61.300 -0.066 0.000 1.093 226 I CB 1.991 39.983 38.000 -0.014 0.000 1.267 226 I HN 0.694 nan 8.210 nan 0.000 0.431 227 Q N 4.356 123.986 119.800 -0.284 0.000 2.257 227 Q HA 0.616 4.956 4.340 0.000 0.000 0.255 227 Q C -1.282 174.590 176.000 -0.213 0.000 0.920 227 Q CA -0.359 55.218 55.803 -0.376 0.000 0.927 227 Q CB 1.184 29.682 28.738 -0.400 0.000 1.229 227 Q HN 0.720 nan 8.270 nan 0.000 0.433 228 T N 4.225 118.694 114.554 -0.142 0.000 2.861 228 T HA 0.464 4.814 4.350 0.000 0.000 0.287 228 T C -0.990 173.651 174.700 -0.099 0.000 1.003 228 T CA -0.823 61.264 62.100 -0.021 0.000 0.977 228 T CB 1.311 70.251 68.868 0.119 0.000 0.996 228 T HN 0.453 nan 8.240 nan 0.000 0.448 229 K N 2.147 122.483 120.400 -0.107 0.000 2.292 229 K HA 0.607 4.927 4.320 0.000 0.000 0.257 229 K C -1.326 175.101 176.600 -0.290 0.000 0.940 229 K CA -0.973 55.123 56.287 -0.318 0.000 0.811 229 K CB 2.334 34.524 32.500 -0.516 0.000 1.120 229 K HN 0.265 nan 8.250 nan 0.000 0.428 230 L N 3.396 124.424 121.223 -0.326 0.000 2.333 230 L HA 0.507 4.847 4.340 0.000 0.000 0.280 230 L C -1.418 175.348 176.870 -0.173 0.000 1.004 230 L CA -0.281 54.511 54.840 -0.080 0.000 0.820 230 L CB 0.853 42.956 42.059 0.074 0.000 1.247 230 L HN 0.570 nan 8.230 nan 0.000 0.416 231 W N 2.750 124.120 121.300 0.115 0.000 2.706 231 W HA 0.615 5.275 4.660 0.000 0.000 0.346 231 W C -0.249 176.319 176.519 0.081 0.000 1.071 231 W CA -0.682 56.720 57.345 0.095 0.000 1.206 231 W CB 2.332 31.833 29.460 0.069 0.000 1.413 231 W HN 0.565 nan 8.180 nan 0.000 0.542 232 S N 0.431 116.332 115.700 0.334 0.000 2.578 232 S HA 0.637 5.107 4.470 0.000 0.000 0.301 232 S C -0.891 173.798 174.600 0.148 0.000 1.091 232 S CA -0.797 57.521 58.200 0.197 0.000 1.032 232 S CB 2.952 66.249 63.200 0.162 0.000 1.064 232 S HN 0.459 nan 8.310 nan 0.000 0.508 233 E N 1.269 121.511 120.200 0.070 0.000 2.278 233 E HA 0.220 4.571 4.350 0.000 0.000 0.272 233 E C -1.411 175.191 176.600 0.003 0.000 0.890 233 E CA -0.612 55.795 56.400 0.012 0.000 0.770 233 E CB 1.298 30.989 29.700 -0.015 0.000 1.212 233 E HN 0.711 nan 8.360 nan 0.000 0.415 234 N N 5.511 124.207 118.700 -0.006 0.000 2.442 234 N HA 0.064 4.804 4.740 0.000 0.000 0.265 234 N C 1.067 176.569 175.510 -0.013 0.000 1.138 234 N CA 0.071 53.120 53.050 -0.002 0.000 0.956 234 N CB 0.895 39.384 38.487 0.002 0.000 1.067 234 N HN 0.697 nan 8.380 nan 0.000 0.474 235 L N 3.567 124.786 121.223 -0.008 0.000 2.046 235 L HA -0.187 4.153 4.340 0.000 0.000 0.208 235 L C 1.948 178.809 176.870 -0.017 0.000 1.077 235 L CA 1.250 56.080 54.840 -0.017 0.000 0.747 235 L CB -0.045 42.013 42.059 -0.002 0.000 0.896 235 L HN 0.621 nan 8.230 nan 0.000 0.432 236 L N -1.342 119.877 121.223 -0.007 0.000 2.209 236 L HA -0.088 4.252 4.340 0.000 0.000 0.207 236 L C 2.643 179.506 176.870 -0.011 0.000 1.094 236 L CA 1.404 56.238 54.840 -0.009 0.000 0.790 236 L CB -0.620 41.433 42.059 -0.010 0.000 0.932 236 L HN 0.369 nan 8.230 nan 0.000 0.447 237 T N -3.789 110.757 114.554 -0.013 0.000 3.010 237 T HA 0.191 4.541 4.350 0.000 0.000 0.252 237 T C 1.584 176.267 174.700 -0.030 0.000 1.047 237 T CA 0.803 62.893 62.100 -0.016 0.000 1.140 237 T CB 0.550 69.411 68.868 -0.011 0.000 0.885 237 T HN 0.409 nan 8.240 nan 0.000 0.464 238 G N 1.056 109.834 108.800 -0.037 0.000 2.176 238 G HA2 -0.234 3.726 3.960 0.000 0.000 0.232 238 G HA3 -0.234 3.726 3.960 0.000 0.000 0.232 238 G C -0.136 174.718 174.900 -0.077 0.000 0.986 238 G CA 0.179 45.247 45.100 -0.054 0.000 0.643 238 G HN 0.793 nan 8.290 nan 0.000 0.522 239 E N 1.398 121.552 120.200 -0.078 0.000 2.406 239 E HA 0.285 4.635 4.350 0.000 0.000 0.258 239 E C 0.750 177.232 176.600 -0.197 0.000 1.043 239 E CA -0.046 56.270 56.400 -0.140 0.000 0.929 239 E CB 0.208 29.849 29.700 -0.098 0.000 0.969 239 E HN 0.529 nan 8.360 nan 0.000 0.462 240 R N 3.432 123.773 120.500 -0.266 0.000 2.668 240 R HA 0.522 4.862 4.340 0.000 0.000 0.279 240 R C -0.787 175.300 176.300 -0.356 0.000 0.976 240 R CA -0.760 55.223 56.100 -0.196 0.000 0.978 240 R CB 1.339 31.563 30.300 -0.127 0.000 1.133 240 R HN 0.551 nan 8.270 nan 0.000 0.484 241 H N 0.064 119.269 119.070 0.226 0.000 2.954 241 H HA 0.237 4.793 4.556 0.000 0.000 0.361 241 H C -1.005 174.534 175.328 0.352 0.000 1.122 241 H CA -0.960 55.232 56.048 0.240 0.000 1.217 241 H CB 1.994 31.838 29.762 0.136 0.000 1.776 241 H HN 0.440 nan 8.280 nan 0.000 0.533 242 I N 1.873 122.678 120.570 0.391 0.000 2.618 242 I HA -0.015 4.155 4.170 0.000 0.000 0.284 242 I C 0.469 176.582 176.117 -0.007 0.000 1.146 242 I CA 1.094 62.352 61.300 -0.070 0.000 1.425 242 I CB 0.676 38.587 38.000 -0.149 0.000 1.383 242 I HN 0.781 nan 8.210 nan 0.000 0.562 243 T N 6.010 120.518 114.554 -0.076 0.000 3.056 243 T HA 0.604 4.955 4.350 0.000 0.000 0.243 243 T C -0.010 174.683 174.700 -0.011 0.000 0.995 243 T CA 0.416 62.545 62.100 0.048 0.000 1.091 243 T CB 0.239 69.192 68.868 0.142 0.000 0.990 243 T HN 0.741 nan 8.240 nan 0.000 0.464 244 A N 0.458 123.191 122.820 -0.145 0.000 2.608 244 A HA 0.644 4.964 4.320 0.000 0.000 0.292 244 A C -1.244 176.179 177.584 -0.269 0.000 1.066 244 A CA -0.650 51.231 52.037 -0.259 0.000 0.676 244 A CB 1.157 19.887 19.000 -0.450 0.000 1.277 244 A HN 0.044 nan 8.150 nan 0.000 0.413 245 T N 0.580 114.975 114.554 -0.264 0.000 2.848 245 T HA 0.737 5.087 4.350 0.000 0.000 0.285 245 T C 0.061 174.603 174.700 -0.264 0.000 0.995 245 T CA 0.051 62.003 62.100 -0.248 0.000 0.970 245 T CB 1.800 70.549 68.868 -0.198 0.000 0.976 245 T HN 1.483 nan 8.240 nan 0.000 0.441 246 G N 1.199 109.814 108.800 -0.309 0.000 2.574 246 G HA2 0.656 4.616 3.960 0.000 0.000 0.299 246 G HA3 0.656 4.616 3.960 0.000 0.000 0.299 246 G C -1.560 172.940 174.900 -0.666 0.000 1.298 246 G CA -0.605 44.241 45.100 -0.423 0.000 0.952 246 G HN 0.728 nan 8.290 nan 0.000 0.477 247 H N 0.408 119.133 119.070 -0.575 0.000 2.658 247 H HA 0.400 4.956 4.556 0.000 0.000 0.337 247 H C -1.232 173.736 175.328 -0.599 0.000 1.009 247 H CA -0.221 55.588 56.048 -0.399 0.000 1.231 247 H CB 1.832 31.451 29.762 -0.238 0.000 1.508 247 H HN 0.282 nan 8.280 nan 0.000 0.517 248 F N 0.869 120.828 119.950 0.015 0.000 2.520 248 F HA 0.310 4.837 4.527 0.000 0.000 0.322 248 F C 0.919 176.719 175.800 0.000 0.000 1.103 248 F CA -0.539 57.466 58.000 0.008 0.000 0.926 248 F CB 1.963 40.962 39.000 -0.003 0.000 1.154 248 F HN 0.278 nan 8.300 nan 0.000 0.453 252 A N 3.823 126.651 122.820 0.013 0.000 2.425 252 A HA 0.770 5.090 4.320 0.000 0.000 0.249 252 A C -0.385 177.213 177.584 0.023 0.000 1.084 252 A CA -0.074 51.970 52.037 0.011 0.000 0.781 252 A CB 0.783 19.791 19.000 0.014 0.000 1.019 252 A HN 1.041 nan 8.150 nan 0.000 0.490 253 V N 1.395 121.327 119.914 0.029 0.000 2.876 253 V HA 0.614 4.734 4.120 0.000 0.000 0.312 253 V C 0.465 176.581 176.094 0.036 0.000 1.085 253 V CA -0.010 62.314 62.300 0.039 0.000 0.945 253 V CB 1.871 33.729 31.823 0.058 0.000 1.017 253 V HN 1.185 nan 8.190 nan 0.000 0.428 259 P HA 0.341 nan 4.420 nan 0.000 0.264 259 P C -0.387 176.925 177.300 0.020 0.000 1.173 259 P CA 0.790 63.904 63.100 0.024 0.000 0.761 259 P CB 1.136 32.848 31.700 0.021 0.000 0.794 260 A N 2.091 124.924 122.820 0.020 0.000 2.530 260 A HA 0.695 5.015 4.320 0.000 0.000 0.288 260 A C -0.650 176.945 177.584 0.018 0.000 1.172 260 A CA -0.464 51.583 52.037 0.018 0.000 0.733 260 A CB 0.800 19.809 19.000 0.016 0.000 1.320 260 A HN 0.385 nan 8.150 nan 0.000 0.419 261 T N 1.100 115.664 114.554 0.017 0.000 2.794 261 T HA 0.501 4.852 4.350 0.000 0.000 0.296 261 T C 0.783 175.498 174.700 0.025 0.000 0.949 261 T CA 0.710 62.822 62.100 0.020 0.000 1.101 261 T CB 0.153 69.030 68.868 0.015 0.000 0.905 261 T HN 1.207 nan 8.240 nan 0.000 0.516 262 I N 0.000 120.594 120.570 0.041 0.000 2.984 262 I HA 0.000 4.170 4.170 0.000 0.000 0.288 262 I CA 0.000 61.340 61.300 0.066 0.000 1.566 262 I CB 0.000 38.066 38.000 0.110 0.000 1.214 262 I HN 0.000 nan 8.210 nan 0.000 0.494