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 2zro_1_A DATA FIRST_RESID 6 DATA SEQUENCE PDREKALELA MAQIDKNFGK GSVMRLGEEV RQPISVIPTG SISLDVALGI DATA SEQUENCE GGLPRGRVIE IYGPESSGKT TVALHAVANA QAAGGIAAFI DAEHALDPEY DATA SEQUENCE AKKLGVDTDS LLVSQPDTGE QALEIADMLV RSGALDIIVI DSVAALVPRA DATA SEQUENCE EIEGEMGDSH VGLQARLMSQ ALRKMTGALN NSGTTAIFIN QLREKIGXXX DATA SEQUENCE XXXETTTGGK ALKFYASVRL DVRRIETLKD GTDAVGNRTR VKVVKNKVSP DATA SEQUENCE PFKQAEFDIL YGQGISREGS LIDMGVEHGF IRKSGSWFTY EGEQLGQGKE DATA SEQUENCE NARKFLLENT DVANEIEKKI KEKLGIGAV 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.304 177.300 0.006 0.000 1.155 6 P CA 0.000 63.103 63.100 0.006 0.000 0.800 6 P CB 0.000 31.704 31.700 0.006 0.000 0.726 7 D N 0.694 121.098 120.400 0.006 0.000 2.404 7 D HA 0.254 4.893 4.640 -0.002 0.000 0.267 7 D C 1.045 177.349 176.300 0.008 0.000 1.194 7 D CA -0.561 53.444 54.000 0.007 0.000 0.910 7 D CB 0.780 41.584 40.800 0.006 0.000 1.090 7 D HN 0.229 nan 8.370 nan 0.000 0.511 8 R N 1.434 121.940 120.500 0.009 0.000 2.196 8 R HA -0.288 4.051 4.340 -0.002 0.000 0.244 8 R C 1.309 177.616 176.300 0.011 0.000 1.121 8 R CA 1.924 58.030 56.100 0.010 0.000 0.930 8 R CB -0.227 30.079 30.300 0.010 0.000 0.890 8 R HN 0.374 nan 8.270 nan 0.000 0.435 9 E N 0.413 120.619 120.200 0.011 0.000 2.160 9 E HA -0.205 4.144 4.350 -0.002 0.000 0.195 9 E C 1.857 178.464 176.600 0.012 0.000 0.991 9 E CA 1.598 58.005 56.400 0.012 0.000 0.810 9 E CB -0.015 29.692 29.700 0.011 0.000 0.742 9 E HN 0.289 nan 8.360 nan 0.000 0.466 10 K N -0.463 119.943 120.400 0.010 0.000 2.031 10 K HA -0.018 4.300 4.320 -0.002 0.000 0.205 10 K C 2.070 178.676 176.600 0.010 0.000 1.049 10 K CA 1.165 57.457 56.287 0.009 0.000 0.939 10 K CB -0.233 32.271 32.500 0.008 0.000 0.717 10 K HN 0.106 nan 8.250 nan 0.000 0.438 11 A N 1.363 124.189 122.820 0.010 0.000 1.978 11 A HA -0.139 4.180 4.320 -0.002 0.000 0.220 11 A C 2.038 179.630 177.584 0.014 0.000 1.170 11 A CA 1.302 53.345 52.037 0.011 0.000 0.636 11 A CB -0.552 18.454 19.000 0.011 0.000 0.810 11 A HN 0.410 nan 8.150 nan 0.000 0.448 12 L N -0.087 121.145 121.223 0.015 0.000 2.023 12 L HA -0.082 4.257 4.340 -0.002 0.000 0.205 12 L C 2.258 179.139 176.870 0.019 0.000 1.073 12 L CA 2.152 57.003 54.840 0.019 0.000 0.745 12 L CB -0.670 41.400 42.059 0.019 0.000 0.900 12 L HN 0.374 nan 8.230 nan 0.000 0.435 13 E N -0.207 120.003 120.200 0.017 0.000 2.118 13 E HA -0.273 4.076 4.350 -0.002 0.000 0.195 13 E C 2.327 178.935 176.600 0.014 0.000 0.992 13 E CA 1.447 57.857 56.400 0.016 0.000 0.804 13 E CB -0.658 29.050 29.700 0.013 0.000 0.741 13 E HN 0.530 nan 8.360 nan 0.000 0.458 14 L N 0.373 121.603 121.223 0.011 0.000 2.131 14 L HA -0.150 4.188 4.340 -0.002 0.000 0.210 14 L C 2.291 179.167 176.870 0.010 0.000 1.092 14 L CA 1.185 56.030 54.840 0.008 0.000 0.759 14 L CB -0.204 41.859 42.059 0.007 0.000 0.903 14 L HN 0.070 nan 8.230 nan 0.000 0.435 15 A N -0.250 122.580 122.820 0.017 0.000 1.840 15 A HA -0.219 4.100 4.320 -0.002 0.000 0.214 15 A C 2.171 179.773 177.584 0.030 0.000 1.198 15 A CA 1.596 53.647 52.037 0.024 0.000 0.608 15 A CB -0.521 18.496 19.000 0.029 0.000 0.839 15 A HN 0.404 nan 8.150 nan 0.000 0.443 16 M N -0.058 119.562 119.600 0.033 0.000 2.144 16 M HA -0.222 4.257 4.480 -0.002 0.000 0.260 16 M C 2.428 178.746 176.300 0.031 0.000 1.067 16 M CA 1.551 56.875 55.300 0.039 0.000 1.095 16 M CB -0.491 32.130 32.600 0.035 0.000 1.365 16 M HN 0.504 nan 8.290 nan 0.000 0.406 17 A N -0.346 122.484 122.820 0.017 0.000 1.858 17 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 17 A C 2.169 179.747 177.584 -0.011 0.000 1.190 17 A CA 1.394 53.434 52.037 0.004 0.000 0.617 17 A CB -0.630 18.370 19.000 0.000 0.000 0.827 17 A HN 0.420 nan 8.150 nan 0.000 0.443 18 Q N -0.327 119.464 119.800 -0.015 0.000 2.084 18 Q HA -0.109 4.230 4.340 -0.002 0.000 0.202 18 Q C 2.151 178.109 176.000 -0.070 0.000 0.978 18 Q CA 1.319 57.094 55.803 -0.046 0.000 0.844 18 Q CB -0.403 28.314 28.738 -0.035 0.000 0.898 18 Q HN 0.775 nan 8.270 nan 0.000 0.426 19 I N 0.738 121.312 120.570 0.006 0.000 2.127 19 I HA -0.314 3.855 4.170 -0.002 0.000 0.241 19 I C 1.725 177.889 176.117 0.078 0.000 1.075 19 I CA 1.591 62.948 61.300 0.095 0.000 1.334 19 I CB -0.283 37.812 38.000 0.158 0.000 1.040 19 I HN 0.136 nan 8.210 nan 0.000 0.405 20 D N 0.561 120.992 120.400 0.053 0.000 2.097 20 D HA -0.205 4.434 4.640 -0.002 0.000 0.195 20 D C 2.165 178.454 176.300 -0.020 0.000 0.989 20 D CA 1.165 55.193 54.000 0.046 0.000 0.827 20 D CB -0.091 40.729 40.800 0.034 0.000 0.966 20 D HN 0.119 nan 8.370 nan 0.000 0.456 21 K N 0.179 120.542 120.400 -0.061 0.000 2.152 21 K HA -0.119 4.200 4.320 -0.002 0.000 0.206 21 K C 1.516 178.011 176.600 -0.174 0.000 1.048 21 K CA 0.994 57.227 56.287 -0.089 0.000 0.933 21 K CB 0.148 32.601 32.500 -0.079 0.000 0.721 21 K HN 0.099 nan 8.250 nan 0.000 0.447 22 N N -0.612 117.883 118.700 -0.343 0.000 2.290 22 N HA -0.059 4.680 4.740 -0.002 0.000 0.179 22 N C 0.802 175.905 175.510 -0.678 0.000 1.016 22 N CA 1.040 53.700 53.050 -0.649 0.000 0.871 22 N CB 0.170 37.964 38.487 -1.156 0.000 0.987 22 N HN 0.157 nan 8.380 nan 0.000 0.431 23 F N -0.297 119.654 119.950 0.002 0.000 2.706 23 F HA 0.437 4.963 4.527 -0.001 0.000 0.313 23 F C 1.113 176.916 175.800 0.005 0.000 1.096 23 F CA -0.272 57.729 58.000 0.002 0.000 1.219 23 F CB 0.495 39.495 39.000 -0.000 0.000 1.051 23 F HN -0.113 nan 8.300 nan 0.000 0.568 24 G N 1.037 109.908 108.800 0.118 0.000 2.576 24 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.686 24 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.686 24 G C -0.894 174.050 174.900 0.075 0.000 1.242 24 G CA -1.362 43.789 45.100 0.085 0.000 0.819 24 G HN 0.067 nan 8.290 nan 0.000 0.655 25 K N 0.259 120.688 120.400 0.048 0.000 2.451 25 K HA 0.426 4.745 4.320 -0.002 0.000 0.280 25 K C 1.500 178.125 176.600 0.041 0.000 1.020 25 K CA 1.765 58.075 56.287 0.039 0.000 1.008 25 K CB 0.448 32.965 32.500 0.027 0.000 0.917 25 K HN 2.222 nan 8.250 nan 0.000 0.478 26 G N 1.381 110.204 108.800 0.039 0.000 2.175 26 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.244 26 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.244 26 G C 0.912 175.835 174.900 0.038 0.000 0.982 26 G CA 0.560 45.677 45.100 0.029 0.000 0.641 26 G HN 0.619 nan 8.290 nan 0.000 0.527 27 S N -1.272 114.469 115.700 0.069 0.000 2.387 27 S HA 0.152 4.621 4.470 -0.002 0.000 0.230 27 S C 1.102 175.740 174.600 0.063 0.000 1.035 27 S CA 2.218 60.473 58.200 0.092 0.000 1.014 27 S CB -0.051 63.265 63.200 0.193 0.000 0.836 27 S HN 1.799 nan 8.310 nan 0.000 0.466 28 V N 1.812 121.763 119.914 0.061 0.000 2.969 28 V HA 0.708 4.827 4.120 -0.002 0.000 0.304 28 V C -1.367 174.751 176.094 0.039 0.000 1.192 28 V CA -0.661 61.669 62.300 0.049 0.000 0.962 28 V CB 1.949 33.809 31.823 0.062 0.000 1.045 28 V HN 0.593 nan 8.190 nan 0.000 0.428 29 M N 4.529 124.150 119.600 0.034 0.000 2.694 29 M HA 0.632 5.111 4.480 -0.002 0.000 0.276 29 M C -1.635 174.687 176.300 0.037 0.000 1.167 29 M CA -0.906 54.412 55.300 0.031 0.000 0.849 29 M CB 2.068 34.680 32.600 0.020 0.000 1.705 29 M HN 0.486 nan 8.290 nan 0.000 0.504 30 R N 1.499 122.021 120.500 0.036 0.000 2.298 30 R HA 0.391 4.730 4.340 -0.002 0.000 0.310 30 R C 0.859 177.187 176.300 0.048 0.000 1.068 30 R CA -0.368 55.758 56.100 0.043 0.000 0.957 30 R CB 0.901 31.223 30.300 0.036 0.000 1.003 30 R HN 0.715 nan 8.270 nan 0.000 0.454 31 L N 1.837 123.101 121.223 0.067 0.000 2.137 31 L HA -0.212 4.127 4.340 -0.002 0.000 0.213 31 L C 1.919 178.826 176.870 0.061 0.000 1.085 31 L CA 1.759 56.648 54.840 0.082 0.000 0.760 31 L CB -0.361 41.769 42.059 0.119 0.000 0.893 31 L HN 0.881 nan 8.230 nan 0.000 0.434 32 G N -1.206 107.624 108.800 0.050 0.000 3.181 32 G HA2 -0.022 3.937 3.960 -0.002 0.000 0.219 32 G HA3 -0.022 3.937 3.960 -0.002 0.000 0.219 32 G C 0.459 175.380 174.900 0.034 0.000 1.182 32 G CA -0.286 44.838 45.100 0.041 0.000 0.791 32 G HN 0.088 nan 8.290 nan 0.000 0.537 33 E N 1.439 121.658 120.200 0.033 0.000 2.442 33 E HA 0.057 4.406 4.350 -0.002 0.000 0.262 33 E C 0.010 176.626 176.600 0.026 0.000 1.004 33 E CA 0.321 56.737 56.400 0.027 0.000 0.928 33 E CB 0.651 30.365 29.700 0.024 0.000 0.937 33 E HN 0.256 nan 8.360 nan 0.000 0.446 34 E N 2.370 122.584 120.200 0.024 0.000 2.042 34 E HA 0.174 4.523 4.350 -0.002 0.000 0.260 34 E C -0.455 176.158 176.600 0.021 0.000 0.975 34 E CA -0.525 55.889 56.400 0.024 0.000 0.799 34 E CB 0.873 30.587 29.700 0.024 0.000 1.131 34 E HN 0.116 nan 8.360 nan 0.000 0.423 35 V N 2.341 122.267 119.914 0.020 0.000 2.637 35 V HA 0.257 4.376 4.120 -0.002 0.000 0.296 35 V C 1.250 177.354 176.094 0.016 0.000 1.046 35 V CA 0.442 62.752 62.300 0.016 0.000 1.066 35 V CB 0.773 32.604 31.823 0.014 0.000 0.968 35 V HN 0.705 nan 8.190 nan 0.000 0.483 36 R N 3.151 123.660 120.500 0.014 0.000 2.772 36 R HA 0.539 4.878 4.340 -0.002 0.000 0.358 36 R C -0.114 176.192 176.300 0.011 0.000 1.143 36 R CA -0.537 55.571 56.100 0.013 0.000 1.153 36 R CB 0.139 30.447 30.300 0.013 0.000 1.329 36 R HN 0.766 nan 8.270 nan 0.000 0.615 37 Q N 0.783 120.589 119.800 0.010 0.000 2.316 37 Q HA 0.412 4.751 4.340 -0.002 0.000 0.264 37 Q C -1.276 174.728 176.000 0.008 0.000 0.987 37 Q CA -1.837 53.971 55.803 0.009 0.000 0.852 37 Q CB 2.606 31.350 28.738 0.010 0.000 1.287 37 Q HN 0.291 nan 8.270 nan 0.000 0.448 38 P HA -0.166 nan 4.420 nan 0.000 0.212 38 P C 0.428 177.730 177.300 0.004 0.000 1.178 38 P CA 1.498 64.601 63.100 0.005 0.000 0.915 38 P CB -0.279 31.424 31.700 0.004 0.000 0.788 39 I N -0.603 119.971 120.570 0.006 0.000 7.369 39 I HA -0.186 3.983 4.170 -0.002 0.000 0.126 39 I C 0.612 176.733 176.117 0.005 0.000 1.710 39 I CA 0.251 61.554 61.300 0.006 0.000 2.273 39 I CB -3.056 34.949 38.000 0.008 0.000 3.400 39 I HN 0.230 nan 8.210 nan 0.000 0.235 40 S N 2.513 118.215 115.700 0.004 0.000 2.593 40 S HA 0.457 4.926 4.470 -0.002 0.000 0.303 40 S C 0.675 175.276 174.600 0.002 0.000 1.267 40 S CA 0.554 58.755 58.200 0.002 0.000 1.047 40 S CB 0.682 63.883 63.200 0.002 0.000 0.777 40 S HN 2.383 nan 8.310 nan 0.000 0.498 41 V N 1.337 121.249 119.914 -0.002 0.000 3.141 41 V HA 0.721 4.840 4.120 -0.002 0.000 0.312 41 V C -0.776 175.314 176.094 -0.007 0.000 1.157 41 V CA -1.072 61.226 62.300 -0.004 0.000 1.041 41 V CB 1.949 33.768 31.823 -0.007 0.000 1.071 41 V HN 0.720 nan 8.190 nan 0.000 0.441 42 I N 1.461 122.026 120.570 -0.008 0.000 2.448 42 I HA 0.427 4.596 4.170 -0.002 0.000 0.281 42 I C -2.672 173.434 176.117 -0.019 0.000 1.027 42 I CA -1.933 59.361 61.300 -0.010 0.000 1.111 42 I CB 2.057 40.055 38.000 -0.004 0.000 1.236 42 I HN 0.432 nan 8.210 nan 0.000 0.452 43 P HA -0.078 nan 4.420 nan 0.000 0.258 43 P C 1.066 178.331 177.300 -0.058 0.000 1.172 43 P CA 0.518 63.588 63.100 -0.049 0.000 0.762 43 P CB 0.579 32.246 31.700 -0.056 0.000 0.764 44 T N 3.161 117.670 114.554 -0.075 0.000 2.996 44 T HA -0.062 4.287 4.350 -0.002 0.000 0.271 44 T C 1.485 176.085 174.700 -0.166 0.000 1.126 44 T CA 1.826 63.871 62.100 -0.092 0.000 1.103 44 T CB -1.049 67.758 68.868 -0.100 0.000 0.870 44 T HN 0.715 nan 8.240 nan 0.000 0.528 45 G N -0.041 108.629 108.800 -0.217 0.000 2.175 45 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.244 45 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.244 45 G C 0.223 174.805 174.900 -0.530 0.000 0.982 45 G CA 0.492 45.355 45.100 -0.395 0.000 0.641 45 G HN 0.994 nan 8.290 nan 0.000 0.527 46 S N -0.362 115.085 115.700 -0.422 0.000 2.707 46 S HA 0.656 5.125 4.470 -0.002 0.000 0.303 46 S C 1.575 176.036 174.600 -0.232 0.000 1.132 46 S CA -0.232 57.700 58.200 -0.447 0.000 1.046 46 S CB 0.758 63.527 63.200 -0.718 0.000 1.004 46 S HN 0.342 nan 8.310 nan 0.000 0.483 47 I N 3.799 124.261 120.570 -0.180 0.000 2.127 47 I HA -0.183 3.986 4.170 -0.002 0.000 0.241 47 I C 2.772 178.845 176.117 -0.073 0.000 1.075 47 I CA 1.690 62.918 61.300 -0.119 0.000 1.334 47 I CB -0.687 37.242 38.000 -0.118 0.000 1.040 47 I HN 0.801 nan 8.210 nan 0.000 0.405 48 S N 1.603 117.280 115.700 -0.038 0.000 2.359 48 S HA -0.234 4.234 4.470 -0.002 0.000 0.224 48 S C 2.034 176.658 174.600 0.040 0.000 1.035 48 S CA 1.311 59.525 58.200 0.023 0.000 1.018 48 S CB -1.010 62.243 63.200 0.089 0.000 0.876 48 S HN 0.369 nan 8.310 nan 0.000 0.448 49 L N 2.416 123.663 121.223 0.041 0.000 2.131 49 L HA -0.034 4.305 4.340 -0.002 0.000 0.210 49 L C 1.664 178.536 176.870 0.002 0.000 1.092 49 L CA 1.911 56.780 54.840 0.048 0.000 0.759 49 L CB -1.079 41.005 42.059 0.042 0.000 0.903 49 L HN 0.148 nan 8.230 nan 0.000 0.435 50 D N -0.869 119.511 120.400 -0.033 0.000 2.117 50 D HA -0.141 4.498 4.640 -0.002 0.000 0.197 50 D C 2.287 178.580 176.300 -0.012 0.000 0.987 50 D CA 1.626 55.606 54.000 -0.033 0.000 0.829 50 D CB -0.092 40.675 40.800 -0.055 0.000 0.961 50 D HN 0.295 nan 8.370 nan 0.000 0.460 51 V N 1.334 121.245 119.914 -0.005 0.000 2.379 51 V HA -0.153 3.966 4.120 -0.002 0.000 0.245 51 V C 2.537 178.647 176.094 0.027 0.000 1.044 51 V CA 1.538 63.846 62.300 0.013 0.000 1.036 51 V CB -0.792 31.044 31.823 0.020 0.000 0.664 51 V HN 0.151 nan 8.190 nan 0.000 0.453 52 A N -0.135 122.705 122.820 0.034 0.000 1.978 52 A HA -0.155 4.164 4.320 -0.002 0.000 0.220 52 A C 2.166 179.764 177.584 0.023 0.000 1.170 52 A CA 1.684 53.745 52.037 0.040 0.000 0.636 52 A CB -0.553 18.478 19.000 0.051 0.000 0.810 52 A HN 0.527 nan 8.150 nan 0.000 0.448 53 L N -1.652 119.579 121.223 0.013 0.000 2.395 53 L HA 0.082 4.421 4.340 -0.002 0.000 0.218 53 L C 2.112 178.982 176.870 -0.000 0.000 1.130 53 L CA 0.691 55.532 54.840 0.001 0.000 0.826 53 L CB -0.267 41.791 42.059 -0.002 0.000 0.941 53 L HN 0.603 nan 8.230 nan 0.000 0.451 54 G N 1.053 109.857 108.800 0.007 0.000 2.377 54 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.250 54 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.250 54 G C 0.908 175.812 174.900 0.006 0.000 1.039 54 G CA 0.692 45.798 45.100 0.009 0.000 0.625 54 G HN 0.524 nan 8.290 nan 0.000 0.526 55 I N -2.623 117.948 120.570 0.001 0.000 4.025 55 I HA 0.604 4.773 4.170 -0.002 0.000 0.336 55 I C 1.541 177.655 176.117 -0.005 0.000 1.390 55 I CA 0.557 61.857 61.300 -0.000 0.000 1.099 55 I CB 0.411 38.412 38.000 0.000 0.000 1.049 55 I HN 1.240 nan 8.210 nan 0.000 0.394 56 G N 0.978 109.773 108.800 -0.008 0.000 2.136 56 G HA2 0.038 3.997 3.960 -0.002 0.000 0.242 56 G HA3 0.038 3.997 3.960 -0.002 0.000 0.242 56 G C 0.383 175.269 174.900 -0.024 0.000 0.989 56 G CA -0.084 45.005 45.100 -0.018 0.000 0.682 56 G HN 1.345 nan 8.290 nan 0.000 0.522 57 G N -1.650 107.139 108.800 -0.019 0.000 2.356 57 G HA2 0.459 4.418 3.960 -0.002 0.000 0.288 57 G HA3 0.459 4.418 3.960 -0.002 0.000 0.288 57 G C -0.680 174.214 174.900 -0.010 0.000 1.302 57 G CA -0.522 44.565 45.100 -0.021 0.000 0.887 57 G HN 0.925 nan 8.290 nan 0.000 0.521 58 L N 2.624 123.843 121.223 -0.007 0.000 2.360 58 L HA 0.331 4.670 4.340 -0.002 0.000 0.276 58 L C -1.505 175.369 176.870 0.007 0.000 1.121 58 L CA -1.480 53.363 54.840 0.004 0.000 0.845 58 L CB 1.005 43.069 42.059 0.009 0.000 1.143 58 L HN 0.351 nan 8.230 nan 0.000 0.452 59 P HA 0.035 nan 4.420 nan 0.000 0.266 59 P C -0.770 176.540 177.300 0.017 0.000 1.195 59 P CA -0.046 63.062 63.100 0.014 0.000 0.768 59 P CB 0.645 32.356 31.700 0.018 0.000 0.838 60 R N 1.223 121.732 120.500 0.015 0.000 2.459 60 R HA 0.417 4.756 4.340 -0.002 0.000 0.281 60 R C 1.226 177.540 176.300 0.022 0.000 1.050 60 R CA 0.317 56.426 56.100 0.015 0.000 1.055 60 R CB 0.313 30.619 30.300 0.009 0.000 1.045 60 R HN 0.855 nan 8.270 nan 0.000 0.495 61 G N 1.674 110.488 108.800 0.024 0.000 2.148 61 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.254 61 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.254 61 G C 0.007 174.934 174.900 0.045 0.000 0.981 61 G CA -0.026 45.092 45.100 0.030 0.000 0.670 61 G HN 0.405 nan 8.290 nan 0.000 0.528 62 R N -0.986 119.545 120.500 0.052 0.000 2.919 62 R HA 0.704 5.043 4.340 -0.002 0.000 0.260 62 R C -0.188 176.171 176.300 0.099 0.000 1.067 62 R CA -0.881 55.263 56.100 0.072 0.000 1.003 62 R CB 1.404 31.741 30.300 0.062 0.000 1.192 62 R HN 0.160 nan 8.270 nan 0.000 0.488 63 V N 2.852 122.847 119.914 0.134 0.000 2.383 63 V HA 0.293 4.412 4.120 -0.002 0.000 0.275 63 V C -0.055 176.145 176.094 0.177 0.000 1.036 63 V CA -0.453 61.970 62.300 0.204 0.000 0.889 63 V CB 1.118 33.068 31.823 0.212 0.000 0.985 63 V HN 0.416 nan 8.190 nan 0.000 0.459 64 I N 4.459 125.152 120.570 0.204 0.000 2.441 64 I HA 0.457 4.626 4.170 -0.002 0.000 0.295 64 I C 0.019 176.263 176.117 0.213 0.000 0.994 64 I CA -0.298 61.093 61.300 0.151 0.000 1.144 64 I CB 1.818 39.873 38.000 0.093 0.000 1.314 64 I HN 0.644 nan 8.210 nan 0.000 0.445 65 E N 6.480 126.774 120.200 0.156 0.000 2.176 65 E HA 0.563 4.912 4.350 -0.002 0.000 0.267 65 E C -1.418 175.251 176.600 0.116 0.000 0.893 65 E CA -0.490 56.018 56.400 0.180 0.000 0.761 65 E CB 1.356 31.158 29.700 0.170 0.000 1.133 65 E HN 0.493 nan 8.360 nan 0.000 0.409 66 I N 6.408 127.050 120.570 0.120 0.000 2.437 66 I HA 0.231 4.400 4.170 -0.002 0.000 0.279 66 I C -0.807 175.368 176.117 0.098 0.000 1.028 66 I CA -0.902 60.425 61.300 0.045 0.000 1.142 66 I CB 0.185 38.219 38.000 0.058 0.000 1.266 66 I HN 0.476 nan 8.210 nan 0.000 0.461 67 Y N 4.525 124.857 120.300 0.054 0.000 2.534 67 Y HA 0.986 5.537 4.550 0.001 0.000 0.329 67 Y C 0.232 176.154 175.900 0.037 0.000 1.154 67 Y CA -1.290 56.835 58.100 0.041 0.000 1.192 67 Y CB 1.504 39.979 38.460 0.025 0.000 1.275 67 Y HN 0.612 nan 8.280 nan 0.000 0.491 68 G N 0.374 109.378 108.800 0.339 0.000 2.361 68 G HA2 0.314 4.273 3.960 -0.002 0.000 0.305 68 G HA3 0.314 4.273 3.960 -0.002 0.000 0.305 68 G C -3.580 171.397 174.900 0.129 0.000 1.367 68 G CA -1.371 43.858 45.100 0.215 0.000 0.951 68 G HN 0.551 nan 8.290 nan 0.000 0.615 69 P HA 0.330 nan 4.420 nan 0.000 0.272 69 P C 0.111 177.440 177.300 0.048 0.000 1.223 69 P CA -0.240 62.894 63.100 0.057 0.000 0.784 69 P CB 0.515 32.240 31.700 0.041 0.000 0.923 70 E N 0.790 121.013 120.200 0.038 0.000 2.437 70 E HA 0.126 4.475 4.350 -0.002 0.000 0.263 70 E C -0.320 176.294 176.600 0.024 0.000 1.030 70 E CA -0.199 56.221 56.400 0.033 0.000 0.934 70 E CB -0.283 29.432 29.700 0.024 0.000 0.943 70 E HN 0.322 nan 8.360 nan 0.000 0.444 71 S N 0.795 116.509 115.700 0.023 0.000 3.450 71 S HA -0.197 4.272 4.470 -0.002 0.000 0.288 71 S C 0.719 175.331 174.600 0.020 0.000 1.256 71 S CA 0.973 59.181 58.200 0.013 0.000 0.910 71 S CB -2.063 61.138 63.200 0.001 0.000 1.090 71 S HN 0.794 nan 8.310 nan 0.000 0.630 72 S N -0.270 115.449 115.700 0.031 0.000 2.556 72 S HA 0.514 4.983 4.470 -0.002 0.000 0.216 72 S C 1.576 176.204 174.600 0.046 0.000 0.970 72 S CA 0.713 58.926 58.200 0.022 0.000 0.912 72 S CB 0.834 64.044 63.200 0.016 0.000 0.790 72 S HN 1.902 nan 8.310 nan 0.000 0.504 73 G N 1.733 110.587 108.800 0.090 0.000 2.211 73 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.201 73 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.201 73 G C 0.846 175.859 174.900 0.188 0.000 0.997 73 G CA 0.131 45.333 45.100 0.171 0.000 0.652 73 G HN 0.418 nan 8.290 nan 0.000 0.500 74 K N 0.112 120.593 120.400 0.135 0.000 2.015 74 K HA -0.140 4.179 4.320 -0.002 0.000 0.216 74 K C 2.463 179.149 176.600 0.143 0.000 1.052 74 K CA 2.110 58.473 56.287 0.127 0.000 0.937 74 K CB -0.601 31.959 32.500 0.100 0.000 0.719 74 K HN 0.321 nan 8.250 nan 0.000 0.446 75 T N 0.933 115.575 114.554 0.147 0.000 2.759 75 T HA -0.133 4.216 4.350 -0.002 0.000 0.269 75 T C 1.966 176.777 174.700 0.185 0.000 1.042 75 T CA 1.824 64.027 62.100 0.171 0.000 1.140 75 T CB -0.398 68.571 68.868 0.167 0.000 0.864 75 T HN 0.323 nan 8.240 nan 0.000 0.455 76 T N 1.725 116.409 114.554 0.216 0.000 2.684 76 T HA -0.090 4.259 4.350 -0.002 0.000 0.267 76 T C 2.161 176.995 174.700 0.223 0.000 1.036 76 T CA 1.019 63.266 62.100 0.245 0.000 1.148 76 T CB -0.559 68.507 68.868 0.330 0.000 0.863 76 T HN 0.148 nan 8.240 nan 0.000 0.436 77 V N 1.686 121.725 119.914 0.208 0.000 2.261 77 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 77 V C 2.898 179.065 176.094 0.121 0.000 1.047 77 V CA 1.812 64.199 62.300 0.146 0.000 1.015 77 V CB -1.275 30.614 31.823 0.110 0.000 0.642 77 V HN 0.544 nan 8.190 nan 0.000 0.446 78 A N -0.383 122.508 122.820 0.117 0.000 1.917 78 A HA -0.230 4.089 4.320 -0.002 0.000 0.219 78 A C 2.214 179.856 177.584 0.096 0.000 1.182 78 A CA 2.172 54.272 52.037 0.106 0.000 0.633 78 A CB -0.609 18.472 19.000 0.135 0.000 0.819 78 A HN 0.520 nan 8.150 nan 0.000 0.448 79 L N -2.175 119.092 121.223 0.074 0.000 2.093 79 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 79 L C 2.549 179.369 176.870 -0.082 0.000 1.085 79 L CA 1.659 56.484 54.840 -0.024 0.000 0.755 79 L CB -0.729 41.267 42.059 -0.105 0.000 0.904 79 L HN 0.513 nan 8.230 nan 0.000 0.435 80 H N -0.533 118.508 119.070 -0.048 0.000 2.387 80 H HA -0.106 4.449 4.556 -0.002 0.000 0.299 80 H C 2.296 177.588 175.328 -0.060 0.000 1.090 80 H CA 1.276 57.277 56.048 -0.078 0.000 1.332 80 H CB 0.104 29.805 29.762 -0.103 0.000 1.386 80 H HN 0.354 nan 8.280 nan 0.000 0.516 81 A N 0.194 123.066 122.820 0.087 0.000 1.877 81 A HA -0.155 4.163 4.320 -0.002 0.000 0.216 81 A C 2.560 180.157 177.584 0.022 0.000 1.186 81 A CA 1.670 53.731 52.037 0.039 0.000 0.620 81 A CB -0.873 18.147 19.000 0.033 0.000 0.822 81 A HN 0.236 nan 8.150 nan 0.000 0.443 82 V N 0.019 119.946 119.914 0.022 0.000 2.287 82 V HA -0.300 3.819 4.120 -0.002 0.000 0.248 82 V C 3.081 179.170 176.094 -0.009 0.000 1.053 82 V CA 2.106 64.413 62.300 0.012 0.000 1.027 82 V CB -1.375 30.464 31.823 0.026 0.000 0.646 82 V HN 0.633 nan 8.190 nan 0.000 0.447 83 A N 0.352 123.156 122.820 -0.027 0.000 1.908 83 A HA -0.316 4.003 4.320 -0.002 0.000 0.218 83 A C 2.027 179.600 177.584 -0.019 0.000 1.181 83 A CA 2.549 54.563 52.037 -0.038 0.000 0.627 83 A CB -0.927 18.036 19.000 -0.062 0.000 0.818 83 A HN 0.727 nan 8.150 nan 0.000 0.445 84 N N -0.014 118.683 118.700 -0.005 0.000 2.142 84 N HA -0.010 4.729 4.740 -0.002 0.000 0.186 84 N C 1.916 177.420 175.510 -0.011 0.000 1.023 84 N CA 1.077 54.122 53.050 -0.009 0.000 0.852 84 N CB -0.273 38.210 38.487 -0.008 0.000 0.998 84 N HN 0.492 nan 8.380 nan 0.000 0.424 85 A N 1.111 123.926 122.820 -0.008 0.000 1.972 85 A HA -0.182 4.137 4.320 -0.002 0.000 0.219 85 A C 2.085 179.663 177.584 -0.010 0.000 1.169 85 A CA 1.208 53.241 52.037 -0.007 0.000 0.635 85 A CB -0.360 18.638 19.000 -0.003 0.000 0.810 85 A HN 0.291 nan 8.150 nan 0.000 0.446 86 Q N -0.721 119.071 119.800 -0.013 0.000 2.046 86 Q HA -0.077 4.262 4.340 -0.002 0.000 0.200 86 Q C 2.474 178.464 176.000 -0.017 0.000 0.975 86 Q CA 1.234 57.028 55.803 -0.016 0.000 0.836 86 Q CB -0.402 28.323 28.738 -0.021 0.000 0.896 86 Q HN 0.661 nan 8.270 nan 0.000 0.428 87 A N 1.270 124.078 122.820 -0.020 0.000 1.986 87 A HA -0.155 4.164 4.320 -0.002 0.000 0.220 87 A C 2.030 179.603 177.584 -0.017 0.000 1.171 87 A CA 1.665 53.690 52.037 -0.020 0.000 0.640 87 A CB -0.576 18.411 19.000 -0.022 0.000 0.811 87 A HN 0.374 nan 8.150 nan 0.000 0.451 88 A N -1.414 121.397 122.820 -0.015 0.000 2.359 88 A HA 0.443 4.762 4.320 -0.002 0.000 0.240 88 A C 1.541 179.118 177.584 -0.011 0.000 1.306 88 A CA 0.928 52.957 52.037 -0.013 0.000 0.898 88 A CB -1.337 17.656 19.000 -0.012 0.000 0.956 88 A HN 1.948 nan 8.150 nan 0.000 0.497 89 G N -1.347 107.445 108.800 -0.012 0.000 2.176 89 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.252 89 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.252 89 G C 0.567 175.461 174.900 -0.009 0.000 1.024 89 G CA 0.282 45.375 45.100 -0.011 0.000 0.755 89 G HN 1.371 nan 8.290 nan 0.000 0.507 90 G N -0.984 107.810 108.800 -0.009 0.000 2.437 90 G HA2 0.673 4.632 3.960 -0.002 0.000 0.319 90 G HA3 0.673 4.632 3.960 -0.002 0.000 0.319 90 G C -0.077 174.820 174.900 -0.006 0.000 1.158 90 G CA -1.029 44.066 45.100 -0.007 0.000 0.899 90 G HN 0.601 nan 8.290 nan 0.000 0.502 91 I N 1.117 121.684 120.570 -0.004 0.000 2.354 91 I HA 0.508 4.677 4.170 -0.002 0.000 0.292 91 I C 0.480 176.597 176.117 0.001 0.000 0.989 91 I CA -0.585 60.714 61.300 -0.002 0.000 1.188 91 I CB 1.812 39.811 38.000 -0.002 0.000 1.342 91 I HN 0.520 nan 8.210 nan 0.000 0.457 92 A N 5.148 127.972 122.820 0.006 0.000 2.337 92 A HA 0.953 5.272 4.320 -0.002 0.000 0.331 92 A C -0.659 176.943 177.584 0.031 0.000 1.137 92 A CA -0.536 51.511 52.037 0.017 0.000 0.807 92 A CB 1.530 20.545 19.000 0.025 0.000 1.250 92 A HN 0.791 nan 8.150 nan 0.000 0.468 93 A N 0.579 123.421 122.820 0.037 0.000 2.414 93 A HA 0.737 5.056 4.320 -0.002 0.000 0.306 93 A C -1.482 176.160 177.584 0.096 0.000 1.054 93 A CA -0.339 51.730 52.037 0.053 0.000 0.724 93 A CB 0.913 19.919 19.000 0.009 0.000 1.267 93 A HN 1.262 nan 8.150 nan 0.000 0.418 94 F N 3.860 123.788 119.950 -0.038 0.000 2.434 94 F HA 0.491 5.017 4.527 -0.002 0.000 0.355 94 F C -0.596 175.187 175.800 -0.029 0.000 1.115 94 F CA -0.870 57.107 58.000 -0.038 0.000 1.010 94 F CB 1.003 39.989 39.000 -0.022 0.000 1.234 94 F HN 0.391 nan 8.300 nan 0.000 0.439 95 I N 4.544 124.950 120.570 -0.273 0.000 2.329 95 I HA 0.079 4.248 4.170 -0.002 0.000 0.295 95 I C -0.179 175.818 176.117 -0.201 0.000 1.109 95 I CA -0.041 61.162 61.300 -0.162 0.000 1.297 95 I CB 0.118 38.007 38.000 -0.185 0.000 1.433 95 I HN 0.504 nan 8.210 nan 0.000 0.509 96 D N 5.643 126.090 120.400 0.079 0.000 2.317 96 D HA 0.524 5.163 4.640 -0.002 0.000 0.234 96 D C 0.396 176.773 176.300 0.128 0.000 1.112 96 D CA -0.306 53.810 54.000 0.195 0.000 0.840 96 D CB 1.456 42.520 40.800 0.440 0.000 1.078 96 D HN 0.590 nan 8.370 nan 0.000 0.486 97 A N 3.941 126.764 122.820 0.005 0.000 2.571 97 A HA 0.183 4.502 4.320 -0.002 0.000 0.274 97 A C 1.126 178.524 177.584 -0.310 0.000 1.196 97 A CA -0.280 51.694 52.037 -0.104 0.000 0.957 97 A CB 0.295 19.259 19.000 -0.059 0.000 1.150 97 A HN 0.495 nan 8.150 nan 0.000 0.539 98 E N -0.547 119.505 120.200 -0.247 0.000 2.391 98 E HA 0.085 4.434 4.350 -0.002 0.000 0.206 98 E C -0.433 176.029 176.600 -0.230 0.000 0.851 98 E CA 0.304 56.563 56.400 -0.236 0.000 1.059 98 E CB 0.091 29.775 29.700 -0.027 0.000 1.065 98 E HN 0.578 nan 8.360 nan 0.000 0.512 99 H N -1.101 118.021 119.070 0.086 0.000 2.886 99 H HA -0.159 4.396 4.556 -0.001 0.000 0.294 99 H C 0.730 176.086 175.328 0.046 0.000 1.246 99 H CA 0.777 56.862 56.048 0.061 0.000 1.142 99 H CB -2.305 27.481 29.762 0.040 0.000 1.358 99 H HN 0.265 nan 8.280 nan 0.000 0.406 100 A N -0.259 122.648 122.820 0.145 0.000 2.013 100 A HA 0.226 4.545 4.320 -0.002 0.000 0.204 100 A C 1.220 178.830 177.584 0.044 0.000 1.262 100 A CA 0.224 52.310 52.037 0.083 0.000 0.800 100 A CB 0.477 19.519 19.000 0.070 0.000 0.909 100 A HN 0.181 nan 8.150 nan 0.000 0.472 101 L N 1.770 123.011 121.223 0.031 0.000 2.720 101 L HA -0.003 4.336 4.340 -0.002 0.000 0.289 101 L C -0.487 176.344 176.870 -0.065 0.000 1.232 101 L CA 0.536 55.325 54.840 -0.084 0.000 0.915 101 L CB -0.160 41.707 42.059 -0.319 0.000 1.184 101 L HN 0.320 nan 8.230 nan 0.000 0.491 102 D N 7.540 127.916 120.400 -0.039 0.000 2.427 102 D HA 0.292 4.930 4.640 -0.002 0.000 0.226 102 D C -1.852 174.440 176.300 -0.014 0.000 1.076 102 D CA -1.962 52.033 54.000 -0.007 0.000 0.849 102 D CB 1.633 42.451 40.800 0.029 0.000 1.052 102 D HN 0.426 nan 8.370 nan 0.000 0.515 103 P HA -0.110 nan 4.420 nan 0.000 0.221 103 P C 0.954 178.227 177.300 -0.046 0.000 1.150 103 P CA 0.610 63.665 63.100 -0.074 0.000 0.800 103 P CB 0.808 32.462 31.700 -0.077 0.000 0.787 104 E N -0.313 119.882 120.200 -0.010 0.000 2.031 104 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 104 E C 2.110 178.722 176.600 0.020 0.000 0.994 104 E CA 1.153 57.554 56.400 0.002 0.000 0.800 104 E CB -1.250 28.462 29.700 0.020 0.000 0.752 104 E HN 0.333 nan 8.360 nan 0.000 0.447 105 Y N 1.321 121.579 120.300 -0.070 0.000 2.224 105 Y HA -0.192 4.357 4.550 -0.001 0.000 0.289 105 Y C 2.195 178.034 175.900 -0.102 0.000 1.146 105 Y CA 1.515 59.571 58.100 -0.073 0.000 1.182 105 Y CB -0.497 37.924 38.460 -0.064 0.000 0.983 105 Y HN 0.012 nan 8.280 nan 0.000 0.524 106 A N 0.340 123.067 122.820 -0.154 0.000 1.902 106 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 106 A C 2.278 179.712 177.584 -0.250 0.000 1.181 106 A CA 1.895 53.779 52.037 -0.255 0.000 0.623 106 A CB -0.562 18.338 19.000 -0.168 0.000 0.818 106 A HN 0.508 nan 8.150 nan 0.000 0.443 107 K N -0.505 119.793 120.400 -0.169 0.000 2.057 107 K HA -0.162 4.157 4.320 -0.002 0.000 0.207 107 K C 2.155 178.655 176.600 -0.167 0.000 1.049 107 K CA 1.619 57.823 56.287 -0.138 0.000 0.931 107 K CB -0.156 32.291 32.500 -0.090 0.000 0.714 107 K HN 0.456 nan 8.250 nan 0.000 0.440 108 K N 1.233 121.517 120.400 -0.194 0.000 2.218 108 K HA -0.111 4.208 4.320 -0.002 0.000 0.205 108 K C 1.404 177.846 176.600 -0.264 0.000 1.046 108 K CA 1.045 57.213 56.287 -0.198 0.000 0.933 108 K CB 0.042 32.431 32.500 -0.185 0.000 0.728 108 K HN 0.089 nan 8.250 nan 0.000 0.454 109 L N -0.685 120.297 121.223 -0.401 0.000 2.629 109 L HA 0.215 4.554 4.340 -0.002 0.000 0.230 109 L C 0.987 177.693 176.870 -0.274 0.000 1.151 109 L CA 0.331 54.896 54.840 -0.459 0.000 0.924 109 L CB 0.173 41.741 42.059 -0.818 0.000 1.137 109 L HN 0.540 nan 8.230 nan 0.000 0.457 110 G N 0.040 108.727 108.800 -0.188 0.000 2.157 110 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.239 110 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.239 110 G C 0.220 175.056 174.900 -0.108 0.000 0.982 110 G CA -0.064 44.966 45.100 -0.117 0.000 0.650 110 G HN 0.105 nan 8.290 nan 0.000 0.527 111 V N 1.221 121.051 119.914 -0.139 0.000 2.614 111 V HA 0.410 4.529 4.120 -0.002 0.000 0.291 111 V C 0.555 176.596 176.094 -0.088 0.000 1.049 111 V CA 0.341 62.575 62.300 -0.110 0.000 1.038 111 V CB 1.671 33.414 31.823 -0.133 0.000 0.980 111 V HN 0.413 nan 8.190 nan 0.000 0.481 112 D N 3.221 123.582 120.400 -0.065 0.000 2.468 112 D HA 0.131 4.770 4.640 -0.002 0.000 0.218 112 D C 1.418 177.686 176.300 -0.053 0.000 1.155 112 D CA 0.152 54.120 54.000 -0.053 0.000 0.924 112 D CB 1.142 41.919 40.800 -0.040 0.000 1.029 112 D HN 0.696 nan 8.370 nan 0.000 0.515 113 T N 0.304 114.821 114.554 -0.062 0.000 2.833 113 T HA -0.174 4.175 4.350 -0.002 0.000 0.269 113 T C 1.233 175.905 174.700 -0.046 0.000 1.054 113 T CA 0.815 62.877 62.100 -0.063 0.000 1.135 113 T CB -0.048 68.776 68.868 -0.072 0.000 0.869 113 T HN 0.224 nan 8.240 nan 0.000 0.466 114 D N 1.735 122.113 120.400 -0.038 0.000 2.144 114 D HA -0.015 4.624 4.640 -0.002 0.000 0.199 114 D C 2.104 178.390 176.300 -0.022 0.000 0.984 114 D CA 1.227 55.210 54.000 -0.028 0.000 0.834 114 D CB -0.302 40.483 40.800 -0.026 0.000 0.955 114 D HN 0.447 nan 8.370 nan 0.000 0.465 115 S N 0.090 115.777 115.700 -0.022 0.000 2.593 115 S HA 0.060 4.529 4.470 -0.002 0.000 0.217 115 S C 0.686 175.279 174.600 -0.011 0.000 0.966 115 S CA -0.422 57.769 58.200 -0.015 0.000 0.914 115 S CB 0.247 63.438 63.200 -0.016 0.000 0.776 115 S HN 0.109 nan 8.310 nan 0.000 0.523 116 L N 2.824 124.038 121.223 -0.015 0.000 2.313 116 L HA 0.372 4.711 4.340 -0.002 0.000 0.282 116 L C -0.768 176.107 176.870 0.009 0.000 1.092 116 L CA -0.320 54.517 54.840 -0.004 0.000 0.831 116 L CB 0.175 42.220 42.059 -0.023 0.000 1.159 116 L HN -0.009 nan 8.230 nan 0.000 0.442 117 L N 6.077 127.316 121.223 0.027 0.000 2.349 117 L HA 0.486 4.825 4.340 -0.002 0.000 0.275 117 L C -0.289 176.624 176.870 0.072 0.000 1.115 117 L CA 0.245 55.106 54.840 0.035 0.000 0.820 117 L CB 1.426 43.502 42.059 0.028 0.000 1.135 117 L HN 0.365 nan 8.230 nan 0.000 0.445 118 V N 1.739 121.694 119.914 0.068 0.000 2.709 118 V HA 0.679 4.798 4.120 -0.002 0.000 0.308 118 V C -0.424 175.722 176.094 0.086 0.000 1.062 118 V CA -0.557 61.809 62.300 0.111 0.000 0.901 118 V CB 2.058 33.928 31.823 0.079 0.000 1.003 118 V HN 0.756 nan 8.190 nan 0.000 0.425 119 S N 3.529 119.292 115.700 0.106 0.000 2.536 119 S HA 0.600 5.069 4.470 -0.002 0.000 0.287 119 S C -0.929 173.730 174.600 0.098 0.000 1.101 119 S CA -0.551 57.692 58.200 0.073 0.000 0.950 119 S CB 1.913 65.139 63.200 0.044 0.000 1.056 119 S HN 0.760 nan 8.310 nan 0.000 0.481 120 Q N 3.304 123.156 119.800 0.087 0.000 2.965 120 Q HA 0.313 4.652 4.340 -0.002 0.000 0.288 120 Q C -2.520 173.543 176.000 0.105 0.000 0.974 120 Q CA -1.695 54.186 55.803 0.130 0.000 0.849 120 Q CB 1.039 29.839 28.738 0.104 0.000 1.280 120 Q HN 0.497 nan 8.270 nan 0.000 0.441 121 P HA -0.105 nan 4.420 nan 0.000 0.266 121 P C 0.037 177.377 177.300 0.066 0.000 1.186 121 P CA 0.224 63.359 63.100 0.058 0.000 0.767 121 P CB 0.819 32.543 31.700 0.040 0.000 0.820 122 D N -0.445 119.984 120.400 0.047 0.000 2.194 122 D HA -0.026 4.613 4.640 -0.002 0.000 0.204 122 D C 0.888 177.212 176.300 0.039 0.000 0.964 122 D CA 1.341 55.368 54.000 0.045 0.000 0.846 122 D CB 0.074 40.893 40.800 0.031 0.000 0.962 122 D HN 0.533 nan 8.370 nan 0.000 0.490 123 T N -4.360 110.212 114.554 0.031 0.000 2.841 123 T HA 0.507 4.856 4.350 -0.002 0.000 0.296 123 T C 1.284 175.996 174.700 0.021 0.000 1.166 123 T CA -0.379 61.735 62.100 0.023 0.000 1.007 123 T CB 1.739 70.618 68.868 0.018 0.000 1.253 123 T HN -0.098 nan 8.240 nan 0.000 0.511 124 G N 0.446 109.256 108.800 0.017 0.000 2.446 124 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.217 124 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.217 124 G C 1.034 175.945 174.900 0.018 0.000 1.168 124 G CA 1.188 46.298 45.100 0.017 0.000 0.771 124 G HN 0.818 nan 8.290 nan 0.000 0.551 125 E N 0.064 120.273 120.200 0.014 0.000 2.013 125 E HA -0.190 4.159 4.350 -0.002 0.000 0.202 125 E C 2.447 179.055 176.600 0.013 0.000 1.018 125 E CA 1.543 57.950 56.400 0.012 0.000 0.834 125 E CB -0.506 29.200 29.700 0.010 0.000 0.770 125 E HN 0.605 nan 8.360 nan 0.000 0.459 126 Q N 0.147 119.955 119.800 0.014 0.000 2.082 126 Q HA -0.331 4.008 4.340 -0.002 0.000 0.211 126 Q C 2.119 178.128 176.000 0.014 0.000 1.002 126 Q CA 2.252 58.064 55.803 0.014 0.000 0.868 126 Q CB -0.345 28.403 28.738 0.017 0.000 0.931 126 Q HN 0.321 nan 8.270 nan 0.000 0.414 127 A N 0.486 123.316 122.820 0.017 0.000 1.892 127 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 127 A C 2.064 179.654 177.584 0.009 0.000 1.188 127 A CA 1.815 53.859 52.037 0.012 0.000 0.631 127 A CB -0.842 18.165 19.000 0.013 0.000 0.822 127 A HN 0.500 nan 8.150 nan 0.000 0.447 128 L N -1.481 119.755 121.223 0.023 0.000 2.156 128 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 128 L C 2.554 179.435 176.870 0.018 0.000 1.095 128 L CA 1.446 56.307 54.840 0.035 0.000 0.770 128 L CB -0.367 41.720 42.059 0.047 0.000 0.914 128 L HN 0.543 nan 8.230 nan 0.000 0.439 129 E N 0.703 120.909 120.200 0.011 0.000 2.152 129 E HA -0.164 4.184 4.350 -0.002 0.000 0.192 129 E C 2.235 178.837 176.600 0.003 0.000 0.983 129 E CA 0.845 57.248 56.400 0.006 0.000 0.818 129 E CB 0.114 29.818 29.700 0.006 0.000 0.758 129 E HN 0.446 nan 8.360 nan 0.000 0.467 130 I N 0.324 120.896 120.570 0.002 0.000 2.406 130 I HA -0.153 4.016 4.170 -0.002 0.000 0.249 130 I C 2.409 178.521 176.117 -0.009 0.000 1.122 130 I CA 0.707 62.007 61.300 -0.001 0.000 1.431 130 I CB -0.221 37.781 38.000 0.002 0.000 1.087 130 I HN 0.158 nan 8.210 nan 0.000 0.424 131 A N 0.381 123.191 122.820 -0.017 0.000 1.877 131 A HA -0.282 4.037 4.320 -0.002 0.000 0.216 131 A C 2.180 179.753 177.584 -0.019 0.000 1.186 131 A CA 2.021 54.038 52.037 -0.034 0.000 0.620 131 A CB -0.747 18.223 19.000 -0.050 0.000 0.822 131 A HN 0.446 nan 8.150 nan 0.000 0.443 132 D N -0.567 119.830 120.400 -0.004 0.000 2.123 132 D HA -0.175 4.464 4.640 -0.002 0.000 0.196 132 D C 2.023 178.322 176.300 -0.002 0.000 0.992 132 D CA 1.690 55.690 54.000 -0.000 0.000 0.833 132 D CB -0.108 40.693 40.800 0.002 0.000 0.954 132 D HN 0.500 nan 8.370 nan 0.000 0.455 133 M N -0.004 119.594 119.600 -0.003 0.000 2.086 133 M HA -0.149 4.330 4.480 -0.002 0.000 0.261 133 M C 2.570 178.868 176.300 -0.003 0.000 1.067 133 M CA 1.053 56.352 55.300 -0.002 0.000 1.116 133 M CB -0.227 32.372 32.600 -0.000 0.000 1.348 133 M HN 0.037 nan 8.290 nan 0.000 0.407 134 L N -0.644 120.575 121.223 -0.006 0.000 2.083 134 L HA -0.188 4.151 4.340 -0.002 0.000 0.209 134 L C 2.428 179.292 176.870 -0.008 0.000 1.083 134 L CA 0.831 55.667 54.840 -0.008 0.000 0.752 134 L CB -0.783 41.269 42.059 -0.012 0.000 0.899 134 L HN 0.129 nan 8.230 nan 0.000 0.433 135 V N 0.714 120.621 119.914 -0.011 0.000 2.233 135 V HA -0.288 3.831 4.120 -0.002 0.000 0.247 135 V C 2.303 178.395 176.094 -0.002 0.000 1.050 135 V CA 2.243 64.539 62.300 -0.008 0.000 1.010 135 V CB -0.778 31.042 31.823 -0.006 0.000 0.637 135 V HN 0.606 nan 8.190 nan 0.000 0.444 136 R N 1.459 121.959 120.500 0.000 0.000 2.366 136 R HA -0.017 4.322 4.340 -0.002 0.000 0.201 136 R C 1.579 177.880 176.300 0.002 0.000 1.057 136 R CA 0.996 57.097 56.100 0.002 0.000 1.086 136 R CB -0.675 29.627 30.300 0.003 0.000 0.914 136 R HN 0.602 nan 8.270 nan 0.000 0.476 137 S N -0.683 115.017 115.700 0.000 0.000 2.556 137 S HA 0.174 4.643 4.470 -0.002 0.000 0.216 137 S C 1.533 176.133 174.600 0.001 0.000 0.970 137 S CA 0.023 58.223 58.200 0.000 0.000 0.912 137 S CB 0.360 63.559 63.200 -0.000 0.000 0.790 137 S HN 0.569 nan 8.310 nan 0.000 0.504 138 G N 1.124 109.925 108.800 0.001 0.000 2.216 138 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.269 138 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.269 138 G C 1.067 175.967 174.900 0.000 0.000 0.981 138 G CA 0.381 45.482 45.100 0.001 0.000 0.658 138 G HN 1.267 nan 8.290 nan 0.000 0.539 139 A N -0.663 122.157 122.820 -0.001 0.000 2.016 139 A HA 0.552 4.871 4.320 -0.002 0.000 0.217 139 A C 1.349 178.932 177.584 -0.002 0.000 1.162 139 A CA 0.827 52.863 52.037 -0.002 0.000 0.662 139 A CB 0.042 19.041 19.000 -0.002 0.000 0.812 139 A HN 0.623 nan 8.150 nan 0.000 0.450 140 L N -0.034 121.187 121.223 -0.003 0.000 2.350 140 L HA 0.257 4.596 4.340 -0.002 0.000 0.275 140 L C 0.256 177.124 176.870 -0.005 0.000 1.099 140 L CA -0.484 54.353 54.840 -0.005 0.000 0.808 140 L CB 1.179 43.233 42.059 -0.009 0.000 1.149 140 L HN 0.181 nan 8.230 nan 0.000 0.442 141 D N 1.414 121.811 120.400 -0.005 0.000 2.323 141 D HA 0.277 4.916 4.640 -0.002 0.000 0.218 141 D C -0.042 176.255 176.300 -0.006 0.000 0.973 141 D CA 0.676 54.674 54.000 -0.004 0.000 0.890 141 D CB 0.946 41.744 40.800 -0.003 0.000 1.011 141 D HN 0.305 nan 8.370 nan 0.000 0.499 142 I N 0.158 120.723 120.570 -0.009 0.000 2.827 142 I HA 0.431 4.600 4.170 -0.002 0.000 0.298 142 I C -2.003 174.097 176.117 -0.028 0.000 1.235 142 I CA -1.019 60.272 61.300 -0.016 0.000 1.021 142 I CB 2.501 40.498 38.000 -0.006 0.000 1.259 142 I HN -0.226 nan 8.210 nan 0.000 0.427 143 I N 7.364 127.895 120.570 -0.065 0.000 2.548 143 I HA 0.440 4.609 4.170 -0.002 0.000 0.287 143 I C -1.692 174.303 176.117 -0.203 0.000 1.103 143 I CA -0.489 60.747 61.300 -0.107 0.000 1.049 143 I CB 1.765 39.693 38.000 -0.120 0.000 1.232 143 I HN 0.268 nan 8.210 nan 0.000 0.429 144 V N 8.156 127.939 119.914 -0.219 0.000 2.394 144 V HA 0.434 4.553 4.120 -0.002 0.000 0.282 144 V C -0.139 175.572 176.094 -0.638 0.000 1.031 144 V CA -0.455 61.627 62.300 -0.363 0.000 0.881 144 V CB 1.507 33.211 31.823 -0.197 0.000 0.982 144 V HN 0.462 nan 8.190 nan 0.000 0.451 145 I N 4.195 124.391 120.570 -0.624 0.000 2.321 145 I HA 0.352 4.521 4.170 -0.002 0.000 0.291 145 I C 0.131 175.991 176.117 -0.428 0.000 0.998 145 I CA 0.026 60.995 61.300 -0.552 0.000 1.227 145 I CB 1.198 38.871 38.000 -0.545 0.000 1.368 145 I HN 0.498 nan 8.210 nan 0.000 0.466 146 D N 4.439 124.570 120.400 -0.449 0.000 2.210 146 D HA 0.154 4.793 4.640 -0.002 0.000 0.249 146 D C 0.111 176.365 176.300 -0.077 0.000 1.078 146 D CA 0.275 54.143 54.000 -0.221 0.000 0.875 146 D CB 1.136 41.867 40.800 -0.115 0.000 1.175 146 D HN 0.515 nan 8.370 nan 0.000 0.440 147 S N 2.728 118.424 115.700 -0.008 0.000 3.430 147 S HA -0.161 4.308 4.470 -0.002 0.000 0.442 147 S C 1.487 176.109 174.600 0.038 0.000 0.845 147 S CA 0.201 58.414 58.200 0.022 0.000 1.357 147 S CB -0.975 62.225 63.200 0.001 0.000 0.925 147 S HN 0.406 nan 8.310 nan 0.000 0.642 148 V N 3.640 123.602 119.914 0.080 0.000 2.311 148 V HA -0.410 3.709 4.120 -0.002 0.000 0.259 148 V C 2.724 178.841 176.094 0.039 0.000 1.086 148 V CA 3.030 65.381 62.300 0.085 0.000 1.078 148 V CB -1.405 30.463 31.823 0.075 0.000 0.668 148 V HN 1.095 nan 8.190 nan 0.000 0.452 149 A N -0.538 122.297 122.820 0.025 0.000 1.969 149 A HA 0.044 4.363 4.320 -0.002 0.000 0.218 149 A C 2.267 179.852 177.584 0.003 0.000 1.169 149 A CA 1.606 53.648 52.037 0.009 0.000 0.635 149 A CB -0.596 18.408 19.000 0.006 0.000 0.810 149 A HN 0.684 nan 8.150 nan 0.000 0.445 150 A N -0.520 122.298 122.820 -0.003 0.000 2.239 150 A HA 0.248 4.567 4.320 -0.002 0.000 0.209 150 A C 1.176 178.755 177.584 -0.010 0.000 1.171 150 A CA 0.301 52.326 52.037 -0.020 0.000 0.768 150 A CB -0.560 18.410 19.000 -0.050 0.000 0.790 150 A HN 0.431 nan 8.150 nan 0.000 0.478 151 L N 1.420 122.647 121.223 0.007 0.000 2.955 151 L HA 0.134 4.473 4.340 -0.002 0.000 0.238 151 L C 0.576 177.452 176.870 0.010 0.000 1.359 151 L CA -0.553 54.295 54.840 0.015 0.000 1.214 151 L CB -0.429 41.650 42.059 0.033 0.000 1.600 151 L HN 0.296 nan 8.230 nan 0.000 0.442 152 V N -0.517 119.400 119.914 0.005 0.000 2.740 152 V HA 0.293 4.412 4.120 -0.002 0.000 0.303 152 V C -2.073 174.026 176.094 0.008 0.000 1.054 152 V CA -1.416 60.888 62.300 0.005 0.000 1.106 152 V CB 0.624 32.449 31.823 0.003 0.000 0.957 152 V HN 0.174 nan 8.190 nan 0.000 0.486 153 P HA 0.105 nan 4.420 nan 0.000 0.267 153 P C 0.577 177.883 177.300 0.009 0.000 1.201 153 P CA 0.058 63.163 63.100 0.008 0.000 0.775 153 P CB 0.363 32.066 31.700 0.006 0.000 0.854 154 R N 3.025 123.530 120.500 0.010 0.000 2.080 154 R HA -0.204 4.135 4.340 -0.002 0.000 0.236 154 R C 1.895 178.200 176.300 0.009 0.000 1.137 154 R CA 2.110 58.217 56.100 0.011 0.000 0.943 154 R CB -1.029 29.277 30.300 0.010 0.000 0.846 154 R HN 0.527 nan 8.270 nan 0.000 0.431 155 A N 0.832 123.656 122.820 0.008 0.000 1.986 155 A HA -0.243 4.076 4.320 -0.002 0.000 0.220 155 A C 2.038 179.626 177.584 0.007 0.000 1.171 155 A CA 1.858 53.899 52.037 0.007 0.000 0.640 155 A CB -0.565 18.438 19.000 0.006 0.000 0.811 155 A HN 0.646 nan 8.150 nan 0.000 0.451 156 E N -0.500 119.704 120.200 0.007 0.000 2.076 156 E HA -0.080 4.269 4.350 -0.002 0.000 0.190 156 E C 1.924 178.529 176.600 0.008 0.000 0.979 156 E CA 0.704 57.108 56.400 0.006 0.000 0.807 156 E CB -0.152 29.551 29.700 0.006 0.000 0.761 156 E HN 0.672 nan 8.360 nan 0.000 0.454 157 I N 1.430 122.006 120.570 0.010 0.000 2.127 157 I HA -0.240 3.929 4.170 -0.002 0.000 0.241 157 I C 0.733 176.857 176.117 0.012 0.000 1.075 157 I CA 1.112 62.420 61.300 0.013 0.000 1.334 157 I CB -0.201 37.808 38.000 0.016 0.000 1.040 157 I HN 0.091 nan 8.210 nan 0.000 0.405 158 E N 1.039 121.246 120.200 0.011 0.000 2.354 158 E HA 0.236 4.585 4.350 -0.002 0.000 0.269 158 E C 0.278 176.883 176.600 0.008 0.000 1.036 158 E CA -0.343 56.063 56.400 0.010 0.000 0.876 158 E CB 0.507 30.212 29.700 0.009 0.000 1.009 158 E HN 0.283 nan 8.360 nan 0.000 0.416 159 G N 2.875 111.680 108.800 0.008 0.000 2.255 159 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.267 159 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.267 159 G C -0.259 174.645 174.900 0.006 0.000 1.177 159 G CA 0.011 45.115 45.100 0.007 0.000 1.027 159 G HN 0.479 nan 8.290 nan 0.000 0.437 160 E N 1.422 121.625 120.200 0.005 0.000 2.528 160 E HA 0.357 4.706 4.350 -0.002 0.000 0.277 160 E C -0.026 176.576 176.600 0.004 0.000 0.980 160 E CA -0.524 55.878 56.400 0.004 0.000 0.796 160 E CB 1.320 31.023 29.700 0.005 0.000 1.427 160 E HN 0.611 nan 8.360 nan 0.000 0.394 161 M N 0.944 120.547 119.600 0.003 0.000 2.061 161 M HA 0.556 5.035 4.480 -0.002 0.000 0.346 161 M C 0.784 177.085 176.300 0.003 0.000 1.112 161 M CA -0.322 54.980 55.300 0.003 0.000 1.021 161 M CB 0.507 33.108 32.600 0.003 0.000 1.530 161 M HN 0.489 nan 8.290 nan 0.000 0.437 162 G N 0.640 109.441 108.800 0.002 0.000 3.609 162 G HA2 0.465 4.423 3.960 -0.002 0.000 0.280 162 G HA3 0.465 4.423 3.960 -0.002 0.000 0.280 162 G C 0.658 175.559 174.900 0.002 0.000 1.155 162 G CA 1.489 46.590 45.100 0.002 0.000 0.876 162 G HN 1.863 nan 8.290 nan 0.000 0.535 163 D N -1.321 119.080 120.400 0.002 0.000 3.322 163 D HA -0.286 4.353 4.640 -0.002 0.000 0.190 163 D C 1.759 178.060 176.300 0.001 0.000 1.485 163 D CA 2.670 56.671 54.000 0.001 0.000 2.184 163 D CB -1.501 39.300 40.800 0.001 0.000 1.315 163 D HN 1.335 nan 8.370 nan 0.000 0.435 164 S N -2.391 113.310 115.700 0.001 0.000 2.687 164 S HA 0.621 5.090 4.470 -0.002 0.000 0.247 164 S C 2.130 176.730 174.600 0.001 0.000 1.050 164 S CA 1.658 59.858 58.200 0.001 0.000 1.063 164 S CB -0.203 62.997 63.200 0.000 0.000 1.039 164 S HN 2.674 nan 8.310 nan 0.000 0.580 165 H N -0.166 118.905 119.070 0.001 0.000 1.452 165 H HA -0.112 4.443 4.556 -0.002 0.000 0.090 165 H C 1.263 176.592 175.328 0.002 0.000 0.985 165 H CA 2.677 58.726 56.048 0.002 0.000 1.901 165 H CB -1.937 27.826 29.762 0.002 0.000 2.257 165 H HN 1.908 nan 8.280 nan 0.000 0.961 166 V N -4.658 115.257 119.914 0.002 0.000 3.098 166 V HA 0.807 4.926 4.120 -0.002 0.000 0.310 166 V C 1.091 177.186 176.094 0.002 0.000 1.515 166 V CA 0.033 62.334 62.300 0.002 0.000 1.020 166 V CB 1.344 33.169 31.823 0.002 0.000 1.053 166 V HN 2.361 nan 8.190 nan 0.000 0.476 167 G N -0.323 108.479 108.800 0.003 0.000 4.420 167 G HA2 0.451 4.410 3.960 -0.002 0.000 0.299 167 G HA3 0.451 4.410 3.960 -0.002 0.000 0.299 167 G C 0.273 175.176 174.900 0.005 0.000 1.343 167 G CA 0.063 45.165 45.100 0.003 0.000 1.272 167 G HN 0.716 nan 8.290 nan 0.000 0.610 168 L N 0.157 121.382 121.223 0.004 0.000 2.056 168 L HA -0.009 4.330 4.340 -0.002 0.000 0.207 168 L C 2.849 179.721 176.870 0.004 0.000 1.078 168 L CA 1.828 56.670 54.840 0.004 0.000 0.749 168 L CB -0.226 41.835 42.059 0.004 0.000 0.901 168 L HN 0.477 nan 8.230 nan 0.000 0.433 169 Q N -1.058 118.743 119.800 0.003 0.000 2.181 169 Q HA -0.235 4.104 4.340 -0.002 0.000 0.205 169 Q C 2.077 178.078 176.000 0.001 0.000 0.980 169 Q CA 1.676 57.480 55.803 0.002 0.000 0.862 169 Q CB -0.099 28.639 28.738 0.001 0.000 0.905 169 Q HN 0.619 nan 8.270 nan 0.000 0.429 170 A N 0.783 123.605 122.820 0.004 0.000 1.898 170 A HA -0.174 4.145 4.320 -0.002 0.000 0.216 170 A C 2.059 179.652 177.584 0.015 0.000 1.181 170 A CA 1.373 53.416 52.037 0.009 0.000 0.620 170 A CB -0.519 18.490 19.000 0.014 0.000 0.819 170 A HN 0.362 nan 8.150 nan 0.000 0.442 171 R N -0.897 119.611 120.500 0.013 0.000 2.115 171 R HA -0.082 4.257 4.340 -0.002 0.000 0.230 171 R C 1.989 178.292 176.300 0.006 0.000 1.111 171 R CA 1.313 57.422 56.100 0.015 0.000 0.976 171 R CB -0.332 29.975 30.300 0.011 0.000 0.870 171 R HN 0.450 nan 8.270 nan 0.000 0.445 172 L N 0.397 121.621 121.223 0.001 0.000 2.046 172 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 172 L C 2.176 179.035 176.870 -0.018 0.000 1.077 172 L CA 1.740 56.577 54.840 -0.005 0.000 0.747 172 L CB -0.319 41.739 42.059 -0.000 0.000 0.896 172 L HN 0.205 nan 8.230 nan 0.000 0.432 173 M N -1.580 118.005 119.600 -0.024 0.000 2.349 173 M HA -0.061 4.418 4.480 -0.002 0.000 0.266 173 M C 2.120 178.373 176.300 -0.078 0.000 1.076 173 M CA 1.369 56.633 55.300 -0.060 0.000 1.126 173 M CB -0.264 32.297 32.600 -0.064 0.000 1.392 173 M HN 0.248 nan 8.290 nan 0.000 0.440 174 S N 0.231 115.924 115.700 -0.012 0.000 2.336 174 S HA -0.151 4.318 4.470 -0.002 0.000 0.214 174 S C 1.741 176.317 174.600 -0.041 0.000 1.032 174 S CA 1.471 59.697 58.200 0.042 0.000 1.001 174 S CB -0.432 62.823 63.200 0.093 0.000 0.953 174 S HN 0.571 nan 8.310 nan 0.000 0.430 175 Q N 0.945 120.734 119.800 -0.019 0.000 2.152 175 Q HA -0.138 4.201 4.340 -0.002 0.000 0.206 175 Q C 2.361 178.317 176.000 -0.075 0.000 0.985 175 Q CA 1.483 57.269 55.803 -0.030 0.000 0.863 175 Q CB -0.397 28.334 28.738 -0.011 0.000 0.904 175 Q HN 0.581 nan 8.270 nan 0.000 0.422 176 A N 0.715 123.483 122.820 -0.088 0.000 1.898 176 A HA -0.108 4.211 4.320 -0.002 0.000 0.216 176 A C 2.030 179.514 177.584 -0.166 0.000 1.181 176 A CA 0.962 52.946 52.037 -0.088 0.000 0.620 176 A CB -0.482 18.489 19.000 -0.048 0.000 0.819 176 A HN 0.284 nan 8.150 nan 0.000 0.442 177 L N -1.274 119.751 121.223 -0.329 0.000 2.156 177 L HA -0.065 4.274 4.340 -0.002 0.000 0.208 177 L C 2.731 179.154 176.870 -0.745 0.000 1.095 177 L CA 1.049 55.535 54.840 -0.589 0.000 0.770 177 L CB -0.399 41.095 42.059 -0.941 0.000 0.914 177 L HN 0.444 nan 8.230 nan 0.000 0.439 178 R N 1.485 121.628 120.500 -0.594 0.000 2.105 178 R HA -0.207 4.132 4.340 -0.002 0.000 0.239 178 R C 2.167 178.413 176.300 -0.091 0.000 1.135 178 R CA 1.900 57.863 56.100 -0.229 0.000 0.967 178 R CB 0.039 30.340 30.300 0.001 0.000 0.861 178 R HN 0.423 nan 8.270 nan 0.000 0.442 179 K N -1.142 119.202 120.400 -0.094 0.000 2.352 179 K HA 0.038 4.357 4.320 -0.002 0.000 0.194 179 K C 1.902 178.482 176.600 -0.034 0.000 1.038 179 K CA 0.383 56.647 56.287 -0.039 0.000 1.023 179 K CB 0.036 32.522 32.500 -0.025 0.000 0.840 179 K HN 0.120 nan 8.250 nan 0.000 0.519 180 M N 2.203 121.767 119.600 -0.060 0.000 2.248 180 M HA -0.118 4.361 4.480 -0.002 0.000 0.265 180 M C 1.802 178.101 176.300 -0.002 0.000 1.079 180 M CA 1.876 57.163 55.300 -0.021 0.000 1.150 180 M CB -0.225 32.373 32.600 -0.002 0.000 1.366 180 M HN 0.381 nan 8.290 nan 0.000 0.433 181 T N -1.247 113.296 114.554 -0.018 0.000 2.620 181 T HA -0.200 4.149 4.350 -0.002 0.000 0.267 181 T C 1.823 176.552 174.700 0.050 0.000 1.044 181 T CA 1.805 63.928 62.100 0.038 0.000 1.161 181 T CB -1.942 66.976 68.868 0.082 0.000 0.862 181 T HN 0.552 nan 8.240 nan 0.000 0.438 182 G N 1.621 110.446 108.800 0.042 0.000 2.446 182 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.217 182 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.217 182 G C 1.980 176.898 174.900 0.030 0.000 1.168 182 G CA 1.357 46.481 45.100 0.040 0.000 0.771 182 G HN 0.833 nan 8.290 nan 0.000 0.551 183 A N 0.590 123.423 122.820 0.022 0.000 1.883 183 A HA 0.043 4.362 4.320 -0.002 0.000 0.217 183 A C 2.475 180.071 177.584 0.020 0.000 1.186 183 A CA 1.462 53.509 52.037 0.017 0.000 0.624 183 A CB -0.528 18.479 19.000 0.011 0.000 0.822 183 A HN 0.359 nan 8.150 nan 0.000 0.444 184 L N -0.364 120.875 121.223 0.026 0.000 2.043 184 L HA -0.272 4.067 4.340 -0.002 0.000 0.212 184 L C 2.579 179.468 176.870 0.031 0.000 1.075 184 L CA 1.815 56.673 54.840 0.030 0.000 0.752 184 L CB -0.622 41.465 42.059 0.046 0.000 0.891 184 L HN 0.593 nan 8.230 nan 0.000 0.432 185 N N 0.205 118.927 118.700 0.037 0.000 2.058 185 N HA -0.202 4.537 4.740 -0.002 0.000 0.191 185 N C 1.571 177.097 175.510 0.026 0.000 1.037 185 N CA 1.787 54.858 53.050 0.035 0.000 0.848 185 N CB -0.106 38.406 38.487 0.042 0.000 1.021 185 N HN 0.248 nan 8.380 nan 0.000 0.422 186 N N -0.148 118.566 118.700 0.023 0.000 2.106 186 N HA -0.124 4.615 4.740 -0.002 0.000 0.188 186 N C 1.794 177.313 175.510 0.014 0.000 1.029 186 N CA 1.629 54.690 53.050 0.017 0.000 0.848 186 N CB -0.722 37.775 38.487 0.015 0.000 1.007 186 N HN 0.487 nan 8.380 nan 0.000 0.423 187 S N -0.407 115.301 115.700 0.013 0.000 2.406 187 S HA 0.079 4.548 4.470 -0.002 0.000 0.228 187 S C 1.642 176.248 174.600 0.010 0.000 1.020 187 S CA 1.075 59.281 58.200 0.010 0.000 0.965 187 S CB -0.410 62.795 63.200 0.008 0.000 0.798 187 S HN 0.492 nan 8.310 nan 0.000 0.488 188 G N 0.781 109.589 108.800 0.014 0.000 2.143 188 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.249 188 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.249 188 G C 0.085 174.992 174.900 0.011 0.000 0.981 188 G CA 0.287 45.395 45.100 0.013 0.000 0.665 188 G HN 0.681 nan 8.290 nan 0.000 0.528 189 T N 1.605 116.165 114.554 0.010 0.000 2.869 189 T HA 0.513 4.862 4.350 -0.002 0.000 0.295 189 T C 0.495 175.200 174.700 0.008 0.000 0.987 189 T CA 0.469 62.572 62.100 0.003 0.000 1.109 189 T CB 1.503 70.369 68.868 -0.004 0.000 0.932 189 T HN 0.193 nan 8.240 nan 0.000 0.518 190 T N 3.103 117.658 114.554 0.002 0.000 2.743 190 T HA 0.531 4.880 4.350 -0.002 0.000 0.293 190 T C 0.165 174.856 174.700 -0.016 0.000 0.945 190 T CA -0.596 61.509 62.100 0.007 0.000 1.030 190 T CB 0.680 69.553 68.868 0.008 0.000 0.912 190 T HN 0.706 nan 8.240 nan 0.000 0.483 191 A N 4.794 127.613 122.820 -0.000 0.000 2.249 191 A HA 0.654 4.973 4.320 -0.002 0.000 0.314 191 A C -0.051 177.495 177.584 -0.065 0.000 1.290 191 A CA -0.680 51.308 52.037 -0.082 0.000 0.893 191 A CB 0.029 19.020 19.000 -0.015 0.000 1.165 191 A HN 0.886 nan 8.150 nan 0.000 0.530 192 I N 2.804 123.268 120.570 -0.177 0.000 2.312 192 I HA 0.295 4.464 4.170 -0.002 0.000 0.290 192 I C -1.074 174.904 176.117 -0.232 0.000 1.008 192 I CA -0.162 61.087 61.300 -0.085 0.000 1.226 192 I CB 0.962 38.932 38.000 -0.050 0.000 1.371 192 I HN 0.540 nan 8.210 nan 0.000 0.468 193 F N 6.530 126.472 119.950 -0.013 0.000 2.404 193 F HA 0.460 4.985 4.527 -0.002 0.000 0.354 193 F C 0.452 176.253 175.800 0.001 0.000 1.122 193 F CA -0.520 57.467 58.000 -0.022 0.000 1.080 193 F CB 1.176 40.173 39.000 -0.003 0.000 1.131 193 F HN 0.234 nan 8.300 nan 0.000 0.471 194 I N 3.706 124.339 120.570 0.105 0.000 2.352 194 I HA 0.129 4.298 4.170 -0.002 0.000 0.290 194 I C -0.189 176.004 176.117 0.127 0.000 1.036 194 I CA -0.312 61.049 61.300 0.101 0.000 1.336 194 I CB 0.714 38.748 38.000 0.057 0.000 1.407 194 I HN 0.493 nan 8.210 nan 0.000 0.497 195 N N 5.867 124.657 118.700 0.149 0.000 2.621 195 N HA 0.148 4.887 4.740 -0.002 0.000 0.237 195 N C -0.647 174.939 175.510 0.126 0.000 0.997 195 N CA -0.498 52.636 53.050 0.139 0.000 0.918 195 N CB 0.817 39.408 38.487 0.173 0.000 1.122 195 N HN 0.424 nan 8.380 nan 0.000 0.510 196 Q N 3.012 122.863 119.800 0.085 0.000 2.344 196 Q HA 0.327 4.666 4.340 -0.002 0.000 0.253 196 Q C -0.594 175.438 176.000 0.054 0.000 1.050 196 Q CA -0.122 55.723 55.803 0.070 0.000 0.912 196 Q CB 0.341 29.109 28.738 0.051 0.000 1.258 196 Q HN 0.525 nan 8.270 nan 0.000 0.443 197 L N 4.385 125.645 121.223 0.062 0.000 2.290 197 L HA 0.527 4.866 4.340 -0.002 0.000 0.284 197 L C 0.330 177.215 176.870 0.026 0.000 1.078 197 L CA -0.319 54.541 54.840 0.033 0.000 0.815 197 L CB 0.924 43.005 42.059 0.037 0.000 1.162 197 L HN 0.567 nan 8.230 nan 0.000 0.435 198 R N 1.214 121.721 120.500 0.012 0.000 2.947 198 R HA 0.504 4.843 4.340 -0.002 0.000 0.253 198 R C -0.581 175.721 176.300 0.003 0.000 1.208 198 R CA -0.919 55.187 56.100 0.009 0.000 1.012 198 R CB 0.839 31.144 30.300 0.009 0.000 1.267 198 R HN 0.427 nan 8.270 nan 0.000 0.473 199 E N -0.030 120.171 120.200 0.003 0.000 3.057 199 E HA -0.252 4.097 4.350 -0.002 0.000 0.296 199 E C 0.191 176.791 176.600 -0.000 0.000 0.943 199 E CA 1.536 57.936 56.400 0.000 0.000 0.965 199 E CB -1.582 28.117 29.700 -0.002 0.000 1.485 199 E HN 0.853 nan 8.360 nan 0.000 0.417 200 K N -3.719 116.682 120.400 0.001 0.000 7.487 200 K HA -0.149 4.170 4.320 -0.002 0.000 0.481 200 K C 1.108 177.708 176.600 -0.001 0.000 0.360 200 K CA 3.210 59.498 56.287 0.001 0.000 1.960 200 K CB -2.341 30.159 32.500 0.000 0.000 0.652 200 K HN 1.821 nan 8.250 nan 0.000 0.846 201 I N -2.738 117.830 120.570 -0.004 0.000 3.099 201 I HA 0.835 5.004 4.170 -0.002 0.000 0.308 201 I C 0.635 176.745 176.117 -0.011 0.000 1.405 201 I CA 0.137 61.433 61.300 -0.007 0.000 0.953 201 I CB 1.024 39.020 38.000 -0.006 0.000 1.324 201 I HN 2.314 nan 8.210 nan 0.000 0.495 210 T N -0.924 113.440 114.554 -0.316 0.000 2.868 210 T HA 0.689 5.038 4.350 -0.002 0.000 0.306 210 T C -1.117 173.517 174.700 -0.111 0.000 1.224 210 T CA 0.466 62.458 62.100 -0.180 0.000 1.012 210 T CB 2.024 70.814 68.868 -0.130 0.000 1.221 210 T HN 0.097 nan 8.240 nan 0.000 0.499 211 T N 1.229 115.742 114.554 -0.069 0.000 3.905 211 T HA 0.599 4.948 4.350 -0.002 0.000 0.227 211 T C 1.024 175.708 174.700 -0.026 0.000 1.055 211 T CA 0.826 62.904 62.100 -0.038 0.000 1.607 211 T CB -1.013 67.843 68.868 -0.019 0.000 0.781 211 T HN 1.615 nan 8.240 nan 0.000 0.639 212 T N -0.147 114.391 114.554 -0.026 0.000 12.892 212 T HA -0.164 4.185 4.350 -0.002 0.000 0.418 212 T C 2.395 177.087 174.700 -0.015 0.000 1.450 212 T CA 2.478 64.569 62.100 -0.016 0.000 2.382 212 T CB -1.778 67.084 68.868 -0.010 0.000 2.816 212 T HN 1.803 nan 8.240 nan 0.000 0.702 213 G N 0.175 108.961 108.800 -0.023 0.000 2.921 213 G HA2 0.469 4.428 3.960 -0.002 0.000 0.213 213 G HA3 0.469 4.428 3.960 -0.002 0.000 0.213 213 G C 1.609 176.476 174.900 -0.054 0.000 1.143 213 G CA 1.020 46.099 45.100 -0.034 0.000 0.764 213 G HN 1.523 nan 8.290 nan 0.000 0.542 214 G N 0.547 109.315 108.800 -0.053 0.000 2.625 214 G HA2 0.180 4.139 3.960 -0.002 0.000 0.214 214 G HA3 0.180 4.139 3.960 -0.002 0.000 0.214 214 G C 1.619 176.471 174.900 -0.080 0.000 1.132 214 G CA 1.519 46.576 45.100 -0.071 0.000 0.782 214 G HN 0.658 nan 8.290 nan 0.000 0.538 215 K N 0.388 120.761 120.400 -0.045 0.000 2.186 215 K HA 0.567 4.886 4.320 -0.002 0.000 0.202 215 K C 2.584 179.220 176.600 0.059 0.000 1.052 215 K CA 1.303 57.577 56.287 -0.021 0.000 0.965 215 K CB -0.529 31.979 32.500 0.013 0.000 0.746 215 K HN 0.393 nan 8.250 nan 0.000 0.457 216 A N 0.161 123.034 122.820 0.088 0.000 1.975 216 A HA 0.236 4.555 4.320 -0.002 0.000 0.215 216 A C 2.244 179.962 177.584 0.222 0.000 1.170 216 A CA 1.126 53.289 52.037 0.211 0.000 0.656 216 A CB -0.181 18.926 19.000 0.179 0.000 0.821 216 A HN 0.330 nan 8.150 nan 0.000 0.449 217 L N 0.341 121.589 121.223 0.040 0.000 2.083 217 L HA -0.117 4.222 4.340 -0.002 0.000 0.209 217 L C 2.241 179.100 176.870 -0.019 0.000 1.083 217 L CA 2.148 56.967 54.840 -0.035 0.000 0.752 217 L CB -0.570 41.401 42.059 -0.146 0.000 0.899 217 L HN 0.461 nan 8.230 nan 0.000 0.433 218 K N -1.493 118.841 120.400 -0.110 0.000 2.113 218 K HA -0.223 4.096 4.320 -0.002 0.000 0.208 218 K C 1.907 178.296 176.600 -0.350 0.000 1.047 218 K CA 1.830 57.952 56.287 -0.276 0.000 0.928 218 K CB -0.163 32.044 32.500 -0.488 0.000 0.716 218 K HN 0.283 nan 8.250 nan 0.000 0.446 219 F N -1.304 118.601 119.950 -0.076 0.000 2.530 219 F HA 0.049 4.574 4.527 -0.003 0.000 0.292 219 F C 1.619 177.284 175.800 -0.226 0.000 1.109 219 F CA 0.334 58.229 58.000 -0.174 0.000 1.450 219 F CB -0.194 38.642 39.000 -0.273 0.000 1.114 219 F HN -0.028 nan 8.300 nan 0.000 0.560 220 Y N 0.342 120.711 120.300 0.115 0.000 2.475 220 Y HA 0.324 4.872 4.550 -0.003 0.000 0.289 220 Y C 1.623 177.540 175.900 0.028 0.000 1.121 220 Y CA -0.211 57.919 58.100 0.051 0.000 1.257 220 Y CB -0.775 37.682 38.460 -0.004 0.000 1.026 220 Y HN -0.125 nan 8.280 nan 0.000 0.555 221 A N -0.500 122.402 122.820 0.137 0.000 2.407 221 A HA 0.291 4.610 4.320 -0.002 0.000 0.248 221 A C 1.140 178.766 177.584 0.070 0.000 1.082 221 A CA 0.345 52.441 52.037 0.098 0.000 0.785 221 A CB 0.206 19.247 19.000 0.068 0.000 1.020 221 A HN 0.256 nan 8.150 nan 0.000 0.489 222 S N -0.300 115.441 115.700 0.068 0.000 2.523 222 S HA 0.324 4.793 4.470 -0.002 0.000 0.217 222 S C -0.098 174.514 174.600 0.019 0.000 0.996 222 S CA 0.103 58.329 58.200 0.043 0.000 0.921 222 S CB 0.208 63.439 63.200 0.051 0.000 0.829 222 S HN 0.554 nan 8.310 nan 0.000 0.495 223 V N 2.029 121.960 119.914 0.027 0.000 2.817 223 V HA 0.434 4.553 4.120 -0.002 0.000 0.303 223 V C -1.269 174.838 176.094 0.022 0.000 1.151 223 V CA -0.757 61.549 62.300 0.010 0.000 0.929 223 V CB 2.225 34.057 31.823 0.014 0.000 1.030 223 V HN 0.133 nan 8.190 nan 0.000 0.427 224 R N 4.998 125.500 120.500 0.002 0.000 2.483 224 R HA 0.682 5.021 4.340 -0.002 0.000 0.303 224 R C -1.504 174.754 176.300 -0.070 0.000 0.987 224 R CA -0.657 55.451 56.100 0.013 0.000 0.881 224 R CB 2.139 32.481 30.300 0.070 0.000 1.177 224 R HN 0.531 nan 8.270 nan 0.000 0.451 225 L N 2.382 123.523 121.223 -0.137 0.000 2.296 225 L HA 0.322 4.661 4.340 -0.002 0.000 0.286 225 L C -0.074 176.471 176.870 -0.542 0.000 1.023 225 L CA -0.718 53.992 54.840 -0.217 0.000 0.812 225 L CB 1.527 43.530 42.059 -0.093 0.000 1.223 225 L HN 0.478 nan 8.230 nan 0.000 0.421 226 D N 3.767 123.852 120.400 -0.527 0.000 2.479 226 D HA 0.237 4.876 4.640 -0.002 0.000 0.218 226 D C -0.532 175.606 176.300 -0.270 0.000 1.131 226 D CA -0.260 53.336 54.000 -0.672 0.000 0.916 226 D CB 1.164 41.770 40.800 -0.323 0.000 1.022 226 D HN 0.065 nan 8.370 nan 0.000 0.515 227 V N 4.294 124.081 119.914 -0.211 0.000 2.686 227 V HA 0.520 4.639 4.120 -0.002 0.000 0.295 227 V C 0.630 176.699 176.094 -0.043 0.000 1.057 227 V CA -0.446 61.807 62.300 -0.078 0.000 1.012 227 V CB 1.539 33.355 31.823 -0.012 0.000 1.006 227 V HN 0.464 nan 8.190 nan 0.000 0.477 228 R N 2.220 122.688 120.500 -0.053 0.000 2.604 228 R HA 0.441 4.780 4.340 -0.002 0.000 0.261 228 R C -1.104 175.158 176.300 -0.063 0.000 1.080 228 R CA -0.952 55.127 56.100 -0.034 0.000 0.917 228 R CB 1.820 32.107 30.300 -0.022 0.000 1.252 228 R HN 0.757 nan 8.270 nan 0.000 0.456 229 R N 4.124 124.601 120.500 -0.039 0.000 2.216 229 R HA 0.240 4.579 4.340 -0.002 0.000 0.332 229 R C 0.961 177.234 176.300 -0.044 0.000 1.056 229 R CA 0.067 56.138 56.100 -0.048 0.000 0.901 229 R CB 0.403 30.688 30.300 -0.024 0.000 1.039 229 R HN 0.691 nan 8.270 nan 0.000 0.456 230 I N -0.575 119.959 120.570 -0.060 0.000 4.181 230 I HA 0.434 4.603 4.170 -0.002 0.000 0.331 230 I C -0.158 175.939 176.117 -0.033 0.000 1.312 230 I CA -0.218 61.056 61.300 -0.044 0.000 1.146 230 I CB 0.363 38.331 38.000 -0.052 0.000 1.074 230 I HN 0.542 nan 8.210 nan 0.000 0.402 231 E N 0.546 120.725 120.200 -0.035 0.000 2.388 231 E HA 0.266 4.615 4.350 -0.002 0.000 0.280 231 E C -1.234 175.356 176.600 -0.017 0.000 1.019 231 E CA -0.613 55.773 56.400 -0.022 0.000 0.806 231 E CB 2.105 31.793 29.700 -0.020 0.000 1.246 231 E HN 0.032 nan 8.360 nan 0.000 0.443 232 T N 3.648 118.197 114.554 -0.009 0.000 2.744 232 T HA 0.416 4.765 4.350 -0.002 0.000 0.291 232 T C -0.152 174.547 174.700 -0.001 0.000 0.957 232 T CA -0.507 61.591 62.100 -0.004 0.000 1.002 232 T CB 0.174 69.041 68.868 -0.003 0.000 0.919 232 T HN 0.354 nan 8.240 nan 0.000 0.468 233 L N 3.945 125.169 121.223 0.003 0.000 2.439 233 L HA 0.630 4.968 4.340 -0.002 0.000 0.269 233 L C 0.772 177.646 176.870 0.006 0.000 1.179 233 L CA -0.207 54.636 54.840 0.006 0.000 0.828 233 L CB 0.430 42.495 42.059 0.010 0.000 1.106 233 L HN 0.819 nan 8.230 nan 0.000 0.467 234 K N 0.748 121.151 120.400 0.006 0.000 2.305 234 K HA 0.685 5.004 4.320 -0.002 0.000 0.268 234 K C -0.352 176.250 176.600 0.004 0.000 1.034 234 K CA 0.176 56.466 56.287 0.005 0.000 0.879 234 K CB 0.403 32.906 32.500 0.005 0.000 1.506 234 K HN 0.602 nan 8.250 nan 0.000 0.425 235 D N -1.671 118.731 120.400 0.002 0.000 3.163 235 D HA 0.471 5.110 4.640 -0.002 0.000 0.228 235 D C 0.926 177.227 176.300 0.001 0.000 1.521 235 D CA 0.854 54.854 54.000 -0.001 0.000 1.334 235 D CB 0.858 41.657 40.800 -0.002 0.000 1.126 235 D HN 1.571 nan 8.370 nan 0.000 0.304 236 G N -1.730 107.071 108.800 0.002 0.000 3.982 236 G HA2 0.609 4.568 3.960 -0.002 0.000 0.274 236 G HA3 0.609 4.568 3.960 -0.002 0.000 0.274 236 G C 0.575 175.477 174.900 0.003 0.000 1.847 236 G CA 1.185 46.287 45.100 0.003 0.000 0.608 236 G HN 1.559 nan 8.290 nan 0.000 0.407 237 T N -0.706 113.850 114.554 0.003 0.000 5.496 237 T HA -0.168 4.180 4.350 -0.002 0.000 0.269 237 T C 0.111 174.813 174.700 0.003 0.000 2.195 237 T CA 1.431 63.532 62.100 0.003 0.000 3.732 237 T CB -1.869 67.001 68.868 0.003 0.000 0.680 237 T HN 0.531 nan 8.240 nan 0.000 1.131 238 D N -0.947 119.455 120.400 0.003 0.000 2.198 238 D HA 0.859 5.498 4.640 -0.002 0.000 0.247 238 D C 1.013 177.315 176.300 0.004 0.000 1.010 238 D CA 0.436 54.438 54.000 0.003 0.000 0.880 238 D CB 1.657 42.459 40.800 0.003 0.000 1.209 238 D HN 0.580 nan 8.370 nan 0.000 0.451 239 A N 1.547 124.370 122.820 0.004 0.000 1.935 239 A HA 0.635 4.954 4.320 -0.002 0.000 0.202 239 A C 1.507 179.096 177.584 0.008 0.000 1.772 239 A CA 1.204 53.244 52.037 0.005 0.000 1.013 239 A CB -0.874 18.128 19.000 0.003 0.000 1.077 239 A HN 1.075 nan 8.150 nan 0.000 0.565 240 V N -1.058 118.862 119.914 0.009 0.000 0.689 240 V HA 0.014 4.133 4.120 -0.002 0.000 0.092 240 V C 1.351 177.454 176.094 0.016 0.000 0.796 240 V CA 2.093 64.402 62.300 0.014 0.000 3.102 240 V CB -1.681 30.153 31.823 0.018 0.000 0.199 240 V HN 1.867 nan 8.190 nan 0.000 0.110 241 G N -0.129 108.686 108.800 0.024 0.000 2.537 241 G HA2 0.737 4.696 3.960 -0.002 0.000 0.308 241 G HA3 0.737 4.696 3.960 -0.002 0.000 0.308 241 G C -0.586 174.329 174.900 0.025 0.000 1.237 241 G CA 0.103 45.219 45.100 0.027 0.000 0.968 241 G HN 1.644 nan 8.290 nan 0.000 0.481 242 N N -0.487 118.225 118.700 0.020 0.000 2.354 242 N HA 0.390 5.129 4.740 -0.002 0.000 0.246 242 N C 0.160 175.669 175.510 -0.001 0.000 1.285 242 N CA -0.488 52.565 53.050 0.006 0.000 0.925 242 N CB 0.735 39.219 38.487 -0.005 0.000 1.174 242 N HN 0.611 nan 8.380 nan 0.000 0.478 243 R N -0.392 120.088 120.500 -0.033 0.000 2.346 243 R HA 0.390 4.729 4.340 -0.002 0.000 0.311 243 R C -1.078 175.123 176.300 -0.165 0.000 0.983 243 R CA -0.365 55.688 56.100 -0.079 0.000 0.880 243 R CB 0.611 30.874 30.300 -0.060 0.000 1.100 243 R HN 0.528 nan 8.270 nan 0.000 0.453 244 T N 4.073 118.415 114.554 -0.352 0.000 2.855 244 T HA 0.365 4.714 4.350 -0.002 0.000 0.281 244 T C -0.823 173.535 174.700 -0.571 0.000 1.007 244 T CA -0.662 61.147 62.100 -0.485 0.000 1.009 244 T CB 1.096 69.573 68.868 -0.652 0.000 0.983 244 T HN 0.534 nan 8.240 nan 0.000 0.455 245 R N 2.409 122.709 120.500 -0.334 0.000 2.437 245 R HA 0.673 5.012 4.340 -0.002 0.000 0.310 245 R C -1.696 174.503 176.300 -0.168 0.000 0.955 245 R CA -0.487 55.473 56.100 -0.232 0.000 0.851 245 R CB 0.924 31.152 30.300 -0.121 0.000 1.161 245 R HN 0.428 nan 8.270 nan 0.000 0.446 246 V N 4.409 124.255 119.914 -0.113 0.000 2.555 246 V HA 0.390 4.508 4.120 -0.002 0.000 0.302 246 V C -0.496 175.589 176.094 -0.015 0.000 1.038 246 V CA -0.788 61.487 62.300 -0.042 0.000 0.887 246 V CB 1.813 33.669 31.823 0.054 0.000 0.991 246 V HN 0.711 nan 8.190 nan 0.000 0.434 247 K N 3.332 123.713 120.400 -0.031 0.000 2.358 247 K HA 0.567 4.886 4.320 -0.002 0.000 0.260 247 K C -1.052 175.544 176.600 -0.008 0.000 0.956 247 K CA -0.582 55.708 56.287 0.005 0.000 0.834 247 K CB 1.800 34.317 32.500 0.028 0.000 1.102 247 K HN 0.473 nan 8.250 nan 0.000 0.431 248 V N 6.673 126.596 119.914 0.016 0.000 2.229 248 V HA -0.023 4.096 4.120 -0.002 0.000 0.245 248 V C 1.460 177.549 176.094 -0.008 0.000 1.243 248 V CA -0.133 62.159 62.300 -0.013 0.000 1.176 248 V CB -0.096 31.717 31.823 -0.017 0.000 1.323 248 V HN 0.778 nan 8.190 nan 0.000 0.499 249 V N 1.207 121.133 119.914 0.020 0.000 2.626 249 V HA 0.087 4.206 4.120 -0.002 0.000 0.252 249 V C 0.906 176.957 176.094 -0.070 0.000 1.067 249 V CA 1.155 63.512 62.300 0.095 0.000 1.081 249 V CB -0.302 31.623 31.823 0.170 0.000 0.686 249 V HN 0.659 nan 8.190 nan 0.000 0.468 250 K N 1.142 121.486 120.400 -0.093 0.000 2.471 250 K HA 0.438 4.757 4.320 -0.002 0.000 0.252 250 K C -1.460 175.061 176.600 -0.131 0.000 0.938 250 K CA -0.569 55.633 56.287 -0.140 0.000 0.796 250 K CB 1.276 33.739 32.500 -0.061 0.000 1.161 250 K HN 0.308 nan 8.250 nan 0.000 0.425 251 N N 3.954 122.551 118.700 -0.172 0.000 2.621 251 N HA 0.144 4.883 4.740 -0.002 0.000 0.271 251 N C -0.546 174.910 175.510 -0.091 0.000 1.181 251 N CA -0.356 52.626 53.050 -0.113 0.000 0.805 251 N CB 1.183 39.598 38.487 -0.121 0.000 1.351 251 N HN 0.509 nan 8.380 nan 0.000 0.539 252 K N 1.223 121.595 120.400 -0.047 0.000 2.487 252 K HA 0.094 4.413 4.320 -0.002 0.000 0.192 252 K C 1.439 178.033 176.600 -0.009 0.000 1.027 252 K CA 0.539 56.812 56.287 -0.023 0.000 1.054 252 K CB 0.214 32.714 32.500 0.001 0.000 0.824 252 K HN 0.499 nan 8.250 nan 0.000 0.510 253 V N -4.302 115.604 119.914 -0.014 0.000 3.604 253 V HA 0.305 4.424 4.120 -0.002 0.000 0.277 253 V C 0.536 176.625 176.094 -0.008 0.000 1.399 253 V CA -0.256 62.042 62.300 -0.004 0.000 1.034 253 V CB 0.595 32.419 31.823 0.003 0.000 0.824 253 V HN -0.041 nan 8.190 nan 0.000 0.439 254 S N -0.104 115.583 115.700 -0.023 0.000 2.596 254 S HA 0.603 5.072 4.470 -0.002 0.000 0.270 254 S C -3.064 171.510 174.600 -0.044 0.000 1.155 254 S CA -0.838 57.350 58.200 -0.021 0.000 0.827 254 S CB 2.180 65.373 63.200 -0.013 0.000 1.130 254 S HN 0.083 nan 8.310 nan 0.000 0.467 255 P HA 0.122 nan 4.420 nan 0.000 0.260 255 P C -2.240 175.006 177.300 -0.091 0.000 1.185 255 P CA -0.402 62.674 63.100 -0.040 0.000 0.763 255 P CB -0.069 31.637 31.700 0.009 0.000 0.776 256 P HA 0.237 nan 4.420 nan 0.000 0.302 256 P C -0.147 176.991 177.300 -0.271 0.000 1.307 256 P CA -0.248 62.609 63.100 -0.406 0.000 0.754 256 P CB 0.450 31.664 31.700 -0.810 0.000 1.298 257 F N -4.834 115.125 119.950 0.014 0.000 2.840 257 F HA -0.198 4.327 4.527 -0.003 0.000 0.310 257 F C 0.781 176.590 175.800 0.014 0.000 0.688 257 F CA 0.583 58.591 58.000 0.013 0.000 1.286 257 F CB -2.397 36.611 39.000 0.013 0.000 1.612 257 F HN 0.202 nan 8.300 nan 0.000 0.335 258 K N 0.820 121.301 120.400 0.134 0.000 2.127 258 K HA 0.634 4.952 4.320 -0.002 0.000 0.240 258 K C 0.274 176.922 176.600 0.080 0.000 1.024 258 K CA -0.564 55.782 56.287 0.098 0.000 0.918 258 K CB 1.203 33.743 32.500 0.067 0.000 1.108 258 K HN 0.255 nan 8.250 nan 0.000 0.485 259 Q N -0.820 119.022 119.800 0.069 0.000 2.456 259 Q HA 0.646 4.985 4.340 -0.002 0.000 0.283 259 Q C -1.575 174.462 176.000 0.061 0.000 1.084 259 Q CA -0.907 54.929 55.803 0.055 0.000 0.801 259 Q CB 2.552 31.317 28.738 0.044 0.000 1.434 259 Q HN 0.715 nan 8.270 nan 0.000 0.419 260 A N 1.251 124.108 122.820 0.061 0.000 2.556 260 A HA 0.779 5.098 4.320 -0.002 0.000 0.294 260 A C -1.490 176.123 177.584 0.048 0.000 1.091 260 A CA -0.530 51.563 52.037 0.095 0.000 0.704 260 A CB 2.014 21.109 19.000 0.159 0.000 1.300 260 A HN 0.669 nan 8.150 nan 0.000 0.406 261 E N -0.559 119.684 120.200 0.072 0.000 2.383 261 E HA 0.730 5.079 4.350 -0.002 0.000 0.275 261 E C -1.729 174.918 176.600 0.077 0.000 0.918 261 E CA -0.462 55.889 56.400 -0.081 0.000 0.764 261 E CB 2.569 32.231 29.700 -0.063 0.000 1.252 261 E HN 0.716 nan 8.360 nan 0.000 0.449 262 F N -1.464 118.481 119.950 -0.008 0.000 2.770 262 F HA 0.456 4.982 4.527 -0.002 0.000 0.313 262 F C -1.672 174.123 175.800 -0.007 0.000 1.154 262 F CA -1.258 56.731 58.000 -0.017 0.000 0.923 262 F CB 0.850 39.830 39.000 -0.034 0.000 1.301 262 F HN 0.072 nan 8.300 nan 0.000 0.449 263 D N 2.084 122.634 120.400 0.249 0.000 2.217 263 D HA 0.570 5.209 4.640 -0.002 0.000 0.243 263 D C -0.529 175.901 176.300 0.217 0.000 1.054 263 D CA 0.040 54.131 54.000 0.151 0.000 0.838 263 D CB 2.460 43.307 40.800 0.079 0.000 1.162 263 D HN 0.595 nan 8.370 nan 0.000 0.472 264 I N 2.642 123.326 120.570 0.189 0.000 2.390 264 I HA 0.188 4.357 4.170 -0.002 0.000 0.283 264 I C 0.042 176.238 176.117 0.132 0.000 1.016 264 I CA -0.600 60.820 61.300 0.201 0.000 1.151 264 I CB 1.042 39.188 38.000 0.244 0.000 1.293 264 I HN 0.102 nan 8.210 nan 0.000 0.458 265 L N 5.801 127.092 121.223 0.113 0.000 2.417 265 L HA 0.284 4.623 4.340 -0.002 0.000 0.268 265 L C 0.735 177.661 176.870 0.093 0.000 1.158 265 L CA -0.502 54.386 54.840 0.081 0.000 0.819 265 L CB 0.058 42.153 42.059 0.061 0.000 1.112 265 L HN 0.632 nan 8.230 nan 0.000 0.458 266 Y N 0.568 120.904 120.300 0.060 0.000 2.721 266 Y HA 0.308 4.857 4.550 -0.002 0.000 0.329 266 Y C 1.449 177.395 175.900 0.075 0.000 1.211 266 Y CA -0.137 57.991 58.100 0.046 0.000 1.512 266 Y CB -0.340 38.130 38.460 0.017 0.000 1.249 266 Y HN 0.925 nan 8.280 nan 0.000 0.549 267 G N 1.134 109.997 108.800 0.104 0.000 2.234 267 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.260 267 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.260 267 G C 0.005 175.064 174.900 0.265 0.000 0.987 267 G CA 0.733 45.939 45.100 0.176 0.000 0.625 267 G HN 1.073 nan 8.290 nan 0.000 0.532 268 Q N -0.644 119.298 119.800 0.236 0.000 2.378 268 Q HA 0.641 4.980 4.340 -0.002 0.000 0.276 268 Q C 1.025 177.157 176.000 0.220 0.000 1.083 268 Q CA -0.211 55.687 55.803 0.159 0.000 0.856 268 Q CB 1.707 30.501 28.738 0.093 0.000 1.383 268 Q HN 0.385 nan 8.270 nan 0.000 0.458 269 G N 0.056 108.932 108.800 0.126 0.000 2.829 269 G HA2 0.367 4.326 3.960 -0.002 0.000 0.173 269 G HA3 0.367 4.326 3.960 -0.002 0.000 0.173 269 G C -0.291 174.763 174.900 0.257 0.000 1.476 269 G CA -0.758 44.501 45.100 0.265 0.000 1.072 269 G HN 0.552 nan 8.290 nan 0.000 0.577 270 I N 1.107 121.799 120.570 0.204 0.000 2.533 270 I HA 0.090 4.259 4.170 -0.002 0.000 0.284 270 I C 0.822 176.913 176.117 -0.044 0.000 1.109 270 I CA 0.119 61.394 61.300 -0.041 0.000 1.412 270 I CB 1.346 39.073 38.000 -0.455 0.000 1.396 270 I HN 0.221 nan 8.210 nan 0.000 0.543 271 S N 6.527 122.238 115.700 0.018 0.000 2.429 271 S HA 0.070 4.539 4.470 -0.002 0.000 0.292 271 S C 1.373 175.945 174.600 -0.047 0.000 1.183 271 S CA -0.370 57.829 58.200 -0.003 0.000 1.088 271 S CB 0.136 63.347 63.200 0.018 0.000 1.018 271 S HN 0.702 nan 8.310 nan 0.000 0.511 272 R N 3.831 124.290 120.500 -0.070 0.000 2.082 272 R HA -0.149 4.190 4.340 -0.002 0.000 0.234 272 R C 1.541 177.794 176.300 -0.079 0.000 1.136 272 R CA 2.310 58.355 56.100 -0.091 0.000 0.935 272 R CB -0.357 29.890 30.300 -0.088 0.000 0.842 272 R HN 0.643 nan 8.270 nan 0.000 0.430 273 E N -0.230 119.930 120.200 -0.066 0.000 2.097 273 E HA -0.148 4.201 4.350 -0.002 0.000 0.196 273 E C 1.864 178.419 176.600 -0.075 0.000 1.000 273 E CA 1.575 57.933 56.400 -0.070 0.000 0.804 273 E CB -0.673 28.994 29.700 -0.056 0.000 0.740 273 E HN 0.634 nan 8.360 nan 0.000 0.454 274 G N 0.014 108.781 108.800 -0.056 0.000 2.446 274 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.217 274 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.217 274 G C 1.792 176.668 174.900 -0.039 0.000 1.168 274 G CA 1.158 46.230 45.100 -0.047 0.000 0.771 274 G HN 0.279 nan 8.290 nan 0.000 0.551 275 S N 0.405 116.086 115.700 -0.031 0.000 2.383 275 S HA -0.023 4.446 4.470 -0.002 0.000 0.229 275 S C 2.315 176.878 174.600 -0.062 0.000 1.030 275 S CA 0.887 59.068 58.200 -0.030 0.000 1.002 275 S CB -0.240 62.926 63.200 -0.057 0.000 0.829 275 S HN 0.326 nan 8.310 nan 0.000 0.467 276 L N 0.743 121.913 121.223 -0.088 0.000 2.083 276 L HA -0.086 4.253 4.340 -0.002 0.000 0.209 276 L C 2.155 178.967 176.870 -0.097 0.000 1.083 276 L CA 1.116 55.888 54.840 -0.114 0.000 0.752 276 L CB -0.549 41.433 42.059 -0.129 0.000 0.899 276 L HN 0.319 nan 8.230 nan 0.000 0.433 277 I N -0.611 119.897 120.570 -0.102 0.000 2.233 277 I HA -0.242 3.927 4.170 -0.002 0.000 0.243 277 I C 2.183 178.279 176.117 -0.035 0.000 1.093 277 I CA 0.982 62.208 61.300 -0.123 0.000 1.380 277 I CB -0.404 37.439 38.000 -0.261 0.000 1.067 277 I HN 0.259 nan 8.210 nan 0.000 0.413 278 D N 1.103 121.492 120.400 -0.018 0.000 2.120 278 D HA -0.215 4.424 4.640 -0.002 0.000 0.191 278 D C 2.277 178.626 176.300 0.082 0.000 0.994 278 D CA 1.694 55.720 54.000 0.044 0.000 0.838 278 D CB -0.297 40.528 40.800 0.042 0.000 0.976 278 D HN 0.284 nan 8.370 nan 0.000 0.447 279 M N 0.534 120.158 119.600 0.040 0.000 2.213 279 M HA -0.063 4.416 4.480 -0.002 0.000 0.263 279 M C 2.334 178.703 176.300 0.114 0.000 1.062 279 M CA 1.373 56.693 55.300 0.034 0.000 1.105 279 M CB -0.456 32.067 32.600 -0.128 0.000 1.385 279 M HN 0.033 nan 8.290 nan 0.000 0.417 280 G N 0.128 108.979 108.800 0.085 0.000 2.421 280 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.216 280 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.216 280 G C 1.490 176.570 174.900 0.300 0.000 1.171 280 G CA 0.847 46.056 45.100 0.182 0.000 0.775 280 G HN 0.308 nan 8.290 nan 0.000 0.543 281 V N 2.002 122.055 119.914 0.232 0.000 2.244 281 V HA -0.179 3.940 4.120 -0.002 0.000 0.244 281 V C 2.797 179.021 176.094 0.216 0.000 1.042 281 V CA 2.394 64.836 62.300 0.236 0.000 1.006 281 V CB -0.696 31.275 31.823 0.246 0.000 0.641 281 V HN 0.797 nan 8.190 nan 0.000 0.446 282 E N -0.006 120.333 120.200 0.231 0.000 2.267 282 E HA -0.275 4.074 4.350 -0.002 0.000 0.197 282 E C 1.336 178.049 176.600 0.189 0.000 0.998 282 E CA 1.850 58.373 56.400 0.204 0.000 0.830 282 E CB -0.349 29.486 29.700 0.226 0.000 0.751 282 E HN 0.758 nan 8.360 nan 0.000 0.491 283 H N -0.518 118.645 119.070 0.156 0.000 2.507 283 H HA 0.309 4.863 4.556 -0.002 0.000 0.294 283 H C 1.067 176.373 175.328 -0.038 0.000 1.064 283 H CA 0.200 56.339 56.048 0.151 0.000 1.138 283 H CB 0.759 30.769 29.762 0.413 0.000 1.515 283 H HN 0.380 nan 8.280 nan 0.000 0.547 284 G N 0.123 108.972 108.800 0.081 0.000 2.230 284 G HA2 -0.427 3.532 3.960 -0.002 0.000 0.270 284 G HA3 -0.427 3.532 3.960 -0.002 0.000 0.270 284 G C 0.976 175.868 174.900 -0.013 0.000 0.987 284 G CA 1.125 46.217 45.100 -0.013 0.000 0.664 284 G HN 0.463 nan 8.290 nan 0.000 0.539 285 F N 0.273 120.324 119.950 0.168 0.000 2.146 285 F HA 0.244 4.770 4.527 -0.002 0.000 0.298 285 F C 1.932 177.901 175.800 0.281 0.000 1.096 285 F CA 1.334 59.458 58.000 0.207 0.000 1.275 285 F CB -0.043 39.059 39.000 0.168 0.000 1.008 285 F HN 0.434 nan 8.300 nan 0.000 0.480 286 I N -0.405 120.412 120.570 0.412 0.000 2.460 286 I HA 0.542 4.711 4.170 -0.002 0.000 0.298 286 I C -0.197 176.083 176.117 0.272 0.000 0.989 286 I CA -1.116 60.404 61.300 0.366 0.000 1.173 286 I CB 1.568 39.739 38.000 0.285 0.000 1.338 286 I HN -0.203 nan 8.210 nan 0.000 0.456 287 R N 5.135 125.776 120.500 0.234 0.000 2.229 287 R HA 0.500 4.838 4.340 -0.002 0.000 0.332 287 R C -0.700 175.679 176.300 0.132 0.000 0.989 287 R CA -0.243 55.947 56.100 0.150 0.000 0.842 287 R CB 1.058 31.415 30.300 0.096 0.000 1.119 287 R HN 0.736 nan 8.270 nan 0.000 0.456 288 K N 2.244 122.691 120.400 0.078 0.000 2.266 288 K HA 0.546 4.865 4.320 -0.002 0.000 0.274 288 K C -0.035 176.498 176.600 -0.113 0.000 1.090 288 K CA 0.162 56.391 56.287 -0.097 0.000 0.925 288 K CB 0.717 33.176 32.500 -0.068 0.000 1.225 288 K HN 0.828 nan 8.250 nan 0.000 0.458 289 S N 1.658 117.289 115.700 -0.114 0.000 2.695 289 S HA 0.603 5.072 4.470 -0.002 0.000 0.275 289 S C 1.295 175.854 174.600 -0.068 0.000 1.203 289 S CA 0.040 58.204 58.200 -0.060 0.000 1.061 289 S CB -0.576 62.614 63.200 -0.018 0.000 1.152 289 S HN 2.034 nan 8.310 nan 0.000 0.495 290 G N 2.252 110.997 108.800 -0.091 0.000 2.601 290 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.306 290 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.306 290 G C 1.466 176.289 174.900 -0.128 0.000 1.172 290 G CA 0.829 45.886 45.100 -0.072 0.000 0.966 290 G HN 1.094 nan 8.290 nan 0.000 0.542 291 S N -0.082 115.597 115.700 -0.035 0.000 2.414 291 S HA 0.148 4.617 4.470 -0.002 0.000 0.227 291 S C 0.774 175.245 174.600 -0.216 0.000 1.022 291 S CA 1.381 59.535 58.200 -0.076 0.000 0.958 291 S CB -0.048 63.179 63.200 0.046 0.000 0.797 291 S HN 0.413 nan 8.310 nan 0.000 0.493 292 W N 0.385 121.543 121.300 -0.237 0.000 2.359 292 W HA 0.584 5.243 4.660 -0.001 0.000 0.344 292 W C -0.682 175.602 176.519 -0.391 0.000 1.170 292 W CA -0.890 56.333 57.345 -0.204 0.000 1.296 292 W CB 0.284 29.690 29.460 -0.089 0.000 1.197 292 W HN -0.076 nan 8.180 nan 0.000 0.618 293 F N 1.259 121.315 119.950 0.177 0.000 2.520 293 F HA 0.554 5.080 4.527 -0.002 0.000 0.322 293 F C 0.423 176.291 175.800 0.113 0.000 1.103 293 F CA -0.876 57.183 58.000 0.099 0.000 0.926 293 F CB 1.806 40.812 39.000 0.009 0.000 1.154 293 F HN 0.122 nan 8.300 nan 0.000 0.453 294 T N -0.142 114.581 114.554 0.283 0.000 2.909 294 T HA 0.540 4.889 4.350 -0.002 0.000 0.299 294 T C -1.910 172.942 174.700 0.252 0.000 1.073 294 T CA -0.764 61.452 62.100 0.194 0.000 0.999 294 T CB 1.838 70.778 68.868 0.120 0.000 1.098 294 T HN 0.472 nan 8.240 nan 0.000 0.477 295 Y N 1.935 122.274 120.300 0.065 0.000 2.402 295 Y HA 0.372 4.921 4.550 -0.002 0.000 0.325 295 Y C 0.013 175.961 175.900 0.079 0.000 1.009 295 Y CA -1.226 56.928 58.100 0.089 0.000 1.278 295 Y CB 0.419 38.937 38.460 0.098 0.000 1.105 295 Y HN 0.986 nan 8.280 nan 0.000 0.476 296 E N 4.520 124.511 120.200 -0.349 0.000 2.222 296 E HA -0.274 4.075 4.350 -0.002 0.000 0.189 296 E C 1.137 177.628 176.600 -0.181 0.000 1.415 296 E CA 1.201 57.392 56.400 -0.348 0.000 0.689 296 E CB -1.359 27.969 29.700 -0.620 0.000 1.107 296 E HN 1.274 nan 8.360 nan 0.000 0.350 297 G N 0.508 109.258 108.800 -0.084 0.000 2.396 297 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.242 297 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.242 297 G C 0.199 175.089 174.900 -0.016 0.000 1.069 297 G CA 0.656 45.729 45.100 -0.045 0.000 0.633 297 G HN 0.433 nan 8.290 nan 0.000 0.517 298 E N 1.481 121.678 120.200 -0.004 0.000 2.338 298 E HA 0.375 4.724 4.350 -0.002 0.000 0.272 298 E C 0.006 176.605 176.600 -0.002 0.000 1.029 298 E CA -0.252 56.170 56.400 0.037 0.000 0.872 298 E CB 0.524 30.296 29.700 0.121 0.000 1.015 298 E HN 0.260 nan 8.360 nan 0.000 0.417 299 Q N 2.450 122.232 119.800 -0.029 0.000 2.294 299 Q HA 0.103 4.442 4.340 -0.002 0.000 0.257 299 Q C 0.364 176.148 176.000 -0.359 0.000 0.955 299 Q CA -0.161 55.640 55.803 -0.003 0.000 0.936 299 Q CB 1.329 30.155 28.738 0.148 0.000 1.188 299 Q HN 0.452 nan 8.270 nan 0.000 0.420 300 L N 1.209 122.249 121.223 -0.305 0.000 2.446 300 L HA 0.225 4.564 4.340 -0.002 0.000 0.219 300 L C 0.984 177.675 176.870 -0.299 0.000 1.116 300 L CA 1.040 55.478 54.840 -0.669 0.000 0.844 300 L CB -0.246 41.676 42.059 -0.228 0.000 0.970 300 L HN 0.900 nan 8.230 nan 0.000 0.457 301 G N -1.760 106.989 108.800 -0.085 0.000 2.515 301 G HA2 0.260 4.219 3.960 -0.002 0.000 0.686 301 G HA3 0.260 4.219 3.960 -0.002 0.000 0.686 301 G C -0.700 173.784 174.900 -0.694 0.000 1.274 301 G CA -0.449 44.424 45.100 -0.379 0.000 0.874 301 G HN 0.260 nan 8.290 nan 0.000 0.631 302 Q N -0.456 118.535 119.800 -1.348 0.000 2.360 302 Q HA 0.832 5.171 4.340 -0.002 0.000 0.254 302 Q C 0.896 176.654 176.000 -0.403 0.000 0.975 302 Q CA 0.568 55.687 55.803 -1.140 0.000 0.912 302 Q CB 1.114 28.896 28.738 -1.593 0.000 1.212 302 Q HN 2.784 nan 8.270 nan 0.000 0.452 303 G N 1.537 110.298 108.800 -0.066 0.000 3.400 303 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.679 303 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.679 303 G C 0.391 175.336 174.900 0.074 0.000 1.239 303 G CA 0.004 45.127 45.100 0.039 0.000 1.049 303 G HN 0.870 nan 8.290 nan 0.000 0.539 304 K N 0.369 120.844 120.400 0.125 0.000 2.207 304 K HA -0.235 4.084 4.320 -0.002 0.000 0.208 304 K C 2.014 178.532 176.600 -0.137 0.000 1.046 304 K CA 2.194 58.392 56.287 -0.148 0.000 0.929 304 K CB 0.019 32.487 32.500 -0.052 0.000 0.720 304 K HN 0.519 nan 8.250 nan 0.000 0.463 305 E N 0.505 120.670 120.200 -0.057 0.000 2.072 305 E HA -0.119 4.230 4.350 -0.002 0.000 0.191 305 E C 1.783 178.360 176.600 -0.038 0.000 0.985 305 E CA 0.826 57.200 56.400 -0.043 0.000 0.801 305 E CB -0.274 29.413 29.700 -0.022 0.000 0.750 305 E HN 0.419 nan 8.360 nan 0.000 0.452 306 N N 0.861 119.536 118.700 -0.042 0.000 2.142 306 N HA -0.116 4.623 4.740 -0.002 0.000 0.186 306 N C 1.794 177.314 175.510 0.018 0.000 1.023 306 N CA 1.289 54.328 53.050 -0.019 0.000 0.852 306 N CB -0.152 38.292 38.487 -0.072 0.000 0.998 306 N HN 0.091 nan 8.380 nan 0.000 0.424 307 A N 1.667 124.450 122.820 -0.061 0.000 1.930 307 A HA -0.119 4.200 4.320 -0.002 0.000 0.217 307 A C 2.281 179.845 177.584 -0.033 0.000 1.175 307 A CA 0.943 52.930 52.037 -0.084 0.000 0.627 307 A CB -0.442 18.326 19.000 -0.386 0.000 0.815 307 A HN 0.195 nan 8.150 nan 0.000 0.443 308 R N -0.257 120.193 120.500 -0.084 0.000 2.073 308 R HA -0.183 4.156 4.340 -0.002 0.000 0.234 308 R C 2.534 178.830 176.300 -0.005 0.000 1.134 308 R CA 2.213 58.279 56.100 -0.057 0.000 0.952 308 R CB -0.368 29.896 30.300 -0.060 0.000 0.850 308 R HN 0.470 nan 8.270 nan 0.000 0.433 309 K N 0.580 120.988 120.400 0.013 0.000 2.002 309 K HA -0.192 4.127 4.320 -0.002 0.000 0.209 309 K C 1.835 178.457 176.600 0.037 0.000 1.048 309 K CA 1.687 57.985 56.287 0.018 0.000 0.930 309 K CB -1.412 31.102 32.500 0.024 0.000 0.714 309 K HN 0.341 nan 8.250 nan 0.000 0.438 310 F N 1.040 120.969 119.950 -0.035 0.000 2.043 310 F HA -0.236 4.290 4.527 -0.002 0.000 0.297 310 F C 2.054 177.843 175.800 -0.019 0.000 1.118 310 F CA 1.999 59.991 58.000 -0.012 0.000 1.202 310 F CB -0.380 38.622 39.000 0.004 0.000 0.965 310 F HN 0.106 nan 8.300 nan 0.000 0.482 311 L N 0.021 121.343 121.223 0.164 0.000 2.187 311 L HA -0.221 4.118 4.340 -0.002 0.000 0.213 311 L C 2.309 179.139 176.870 -0.066 0.000 1.100 311 L CA 1.417 56.286 54.840 0.047 0.000 0.765 311 L CB -0.968 41.116 42.059 0.040 0.000 0.904 311 L HN 0.281 nan 8.230 nan 0.000 0.437 312 L N -1.278 119.906 121.223 -0.065 0.000 2.056 312 L HA -0.200 4.139 4.340 -0.002 0.000 0.207 312 L C 2.406 179.213 176.870 -0.105 0.000 1.078 312 L CA 1.199 55.996 54.840 -0.072 0.000 0.749 312 L CB -0.240 41.789 42.059 -0.049 0.000 0.901 312 L HN 0.332 nan 8.230 nan 0.000 0.433 313 E N -0.362 119.746 120.200 -0.152 0.000 2.072 313 E HA -0.079 4.270 4.350 -0.002 0.000 0.190 313 E C 0.442 176.912 176.600 -0.218 0.000 0.982 313 E CA 0.499 56.793 56.400 -0.176 0.000 0.803 313 E CB 0.034 29.615 29.700 -0.197 0.000 0.755 313 E HN 0.384 nan 8.360 nan 0.000 0.453 314 N N 1.930 120.428 118.700 -0.337 0.000 3.188 314 N HA -0.003 4.736 4.740 -0.002 0.000 0.279 314 N C 0.643 176.063 175.510 -0.150 0.000 1.213 314 N CA 0.222 53.100 53.050 -0.285 0.000 1.138 314 N CB 0.987 39.185 38.487 -0.481 0.000 1.417 314 N HN 0.207 nan 8.380 nan 0.000 0.526 315 T N -2.429 112.061 114.554 -0.106 0.000 2.897 315 T HA -0.142 4.207 4.350 -0.002 0.000 0.271 315 T C 1.093 175.764 174.700 -0.049 0.000 1.084 315 T CA 1.045 63.102 62.100 -0.072 0.000 1.123 315 T CB 0.197 69.029 68.868 -0.061 0.000 0.865 315 T HN 0.175 nan 8.240 nan 0.000 0.496 316 D N 1.259 121.637 120.400 -0.036 0.000 2.084 316 D HA 0.002 4.641 4.640 -0.002 0.000 0.194 316 D C 1.372 177.681 176.300 0.015 0.000 0.990 316 D CA 0.746 54.742 54.000 -0.006 0.000 0.826 316 D CB -0.386 40.419 40.800 0.009 0.000 0.971 316 D HN 0.327 nan 8.370 nan 0.000 0.453 317 V N 0.426 120.363 119.914 0.037 0.000 3.816 317 V HA 0.220 4.339 4.120 -0.002 0.000 0.281 317 V C 1.627 177.706 176.094 -0.026 0.000 1.027 317 V CA 0.499 62.843 62.300 0.074 0.000 1.032 317 V CB 0.834 32.777 31.823 0.199 0.000 1.226 317 V HN 0.487 nan 8.190 nan 0.000 0.448 318 A N -0.152 122.607 122.820 -0.101 0.000 1.467 318 A HA -0.358 3.961 4.320 -0.002 0.000 0.224 318 A C 1.593 179.099 177.584 -0.130 0.000 0.419 318 A CA 2.256 54.219 52.037 -0.124 0.000 1.100 318 A CB -2.268 16.686 19.000 -0.077 0.000 1.463 318 A HN 0.850 nan 8.150 nan 0.000 0.719 319 N N -0.435 118.213 118.700 -0.087 0.000 2.216 319 N HA 0.028 4.767 4.740 -0.002 0.000 0.183 319 N C 1.622 177.085 175.510 -0.078 0.000 1.017 319 N CA 1.451 54.455 53.050 -0.077 0.000 0.861 319 N CB -0.193 38.265 38.487 -0.049 0.000 0.986 319 N HN 0.780 nan 8.380 nan 0.000 0.428 320 E N 0.189 120.356 120.200 -0.055 0.000 2.158 320 E HA -0.016 4.333 4.350 -0.002 0.000 0.191 320 E C 1.670 178.209 176.600 -0.102 0.000 0.982 320 E CA 0.479 56.867 56.400 -0.021 0.000 0.823 320 E CB 0.099 29.850 29.700 0.085 0.000 0.766 320 E HN 0.345 nan 8.360 nan 0.000 0.468 321 I N 0.907 121.336 120.570 -0.234 0.000 2.233 321 I HA -0.228 3.941 4.170 -0.002 0.000 0.243 321 I C 2.625 178.534 176.117 -0.347 0.000 1.093 321 I CA 1.062 62.126 61.300 -0.393 0.000 1.380 321 I CB -0.288 37.412 38.000 -0.500 0.000 1.067 321 I HN 0.179 nan 8.210 nan 0.000 0.413 322 E N 1.490 121.541 120.200 -0.250 0.000 2.058 322 E HA -0.331 4.018 4.350 -0.002 0.000 0.194 322 E C 2.132 178.599 176.600 -0.220 0.000 0.997 322 E CA 1.664 57.932 56.400 -0.220 0.000 0.801 322 E CB 0.067 29.674 29.700 -0.155 0.000 0.746 322 E HN 0.141 nan 8.360 nan 0.000 0.450 323 K N 1.171 121.468 120.400 -0.172 0.000 2.001 323 K HA -0.192 4.127 4.320 -0.002 0.000 0.214 323 K C 1.989 178.482 176.600 -0.178 0.000 1.050 323 K CA 2.097 58.306 56.287 -0.131 0.000 0.934 323 K CB -0.124 32.332 32.500 -0.074 0.000 0.718 323 K HN 0.025 nan 8.250 nan 0.000 0.443 324 K N -0.069 120.177 120.400 -0.256 0.000 2.063 324 K HA -0.126 4.193 4.320 -0.002 0.000 0.208 324 K C 2.175 178.349 176.600 -0.710 0.000 1.048 324 K CA 1.841 57.893 56.287 -0.392 0.000 0.928 324 K CB -0.257 31.957 32.500 -0.477 0.000 0.713 324 K HN 0.233 nan 8.250 nan 0.000 0.442 325 I N 1.225 121.317 120.570 -0.797 0.000 2.233 325 I HA -0.251 3.918 4.170 -0.002 0.000 0.243 325 I C 2.893 178.854 176.117 -0.259 0.000 1.093 325 I CA 1.412 62.349 61.300 -0.605 0.000 1.380 325 I CB -0.602 37.107 38.000 -0.485 0.000 1.067 325 I HN 0.178 nan 8.210 nan 0.000 0.413 326 K N 1.125 121.397 120.400 -0.213 0.000 2.009 326 K HA -0.240 4.079 4.320 -0.002 0.000 0.210 326 K C 1.843 178.407 176.600 -0.060 0.000 1.049 326 K CA 2.019 58.236 56.287 -0.118 0.000 0.929 326 K CB -1.221 31.216 32.500 -0.105 0.000 0.714 326 K HN 0.482 nan 8.250 nan 0.000 0.440 327 E N -0.151 120.017 120.200 -0.053 0.000 2.033 327 E HA -0.212 4.137 4.350 -0.002 0.000 0.199 327 E C 2.347 178.980 176.600 0.056 0.000 1.011 327 E CA 1.549 57.953 56.400 0.007 0.000 0.815 327 E CB -0.112 29.602 29.700 0.023 0.000 0.755 327 E HN 0.580 nan 8.360 nan 0.000 0.451 328 K N 0.081 120.548 120.400 0.112 0.000 2.293 328 K HA -0.219 4.100 4.320 -0.002 0.000 0.204 328 K C 1.180 177.872 176.600 0.153 0.000 1.045 328 K CA 1.026 57.437 56.287 0.207 0.000 0.933 328 K CB 0.163 32.931 32.500 0.446 0.000 0.736 328 K HN -0.042 nan 8.250 nan 0.000 0.463 329 L N -1.724 119.553 121.223 0.089 0.000 3.468 329 L HA 0.271 4.610 4.340 -0.002 0.000 0.181 329 L C 1.024 177.916 176.870 0.037 0.000 1.344 329 L CA 0.616 55.499 54.840 0.071 0.000 1.236 329 L CB -0.788 41.299 42.059 0.047 0.000 1.635 329 L HN -0.037 nan 8.230 nan 0.000 0.759 330 G N 0.299 109.105 108.800 0.010 0.000 2.404 330 G HA2 0.586 4.545 3.960 -0.002 0.000 0.316 330 G HA3 0.586 4.545 3.960 -0.002 0.000 0.316 330 G C -0.603 174.294 174.900 -0.005 0.000 1.074 330 G CA 0.471 45.573 45.100 0.002 0.000 0.989 330 G HN 0.280 nan 8.290 nan 0.000 0.430 331 I N 1.298 121.870 120.570 0.004 0.000 3.573 331 I HA 0.937 5.106 4.170 -0.002 0.000 0.285 331 I C 1.182 177.299 176.117 0.000 0.000 1.203 331 I CA -0.886 60.415 61.300 0.001 0.000 1.033 331 I CB 0.566 38.572 38.000 0.010 0.000 1.348 331 I HN 0.736 nan 8.210 nan 0.000 0.525 332 G N 1.500 110.300 108.800 0.000 0.000 2.327 332 G HA2 0.619 4.578 3.960 -0.002 0.000 0.278 332 G HA3 0.619 4.578 3.960 -0.002 0.000 0.278 332 G C 0.238 175.140 174.900 0.004 0.000 1.145 332 G CA 0.774 45.874 45.100 0.000 0.000 1.097 332 G HN 1.867 nan 8.290 nan 0.000 0.430 333 A N 2.045 124.867 122.820 0.003 0.000 2.271 333 A HA 1.019 5.338 4.320 -0.002 0.000 0.288 333 A C 0.954 178.541 177.584 0.005 0.000 1.094 333 A CA 0.402 52.442 52.037 0.006 0.000 0.828 333 A CB 0.355 19.359 19.000 0.006 0.000 1.091 333 A HN 2.657 nan 8.150 nan 0.000 0.493 334 V N 0.000 119.918 119.914 0.007 0.000 2.409 334 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 334 V CA 0.000 62.304 62.300 0.006 0.000 1.235 334 V CB 0.000 31.826 31.823 0.005 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556