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 2ntx_1_B DATA FIRST_RESID 3 DATA SEQUENCE RSERQQADXE XXKDRFAKLL LGEDXSGGGK GVSSALALSN AITNLAASIF DATA SEQUENCE GEQXKLQPXP QDRQARWKKE IDWLLSVTDH IVEFVPSXXX XXXXXXXXIX DATA SEQUENCE VTRQRGDLLX NIPALRKLDA XLIDTLDNFX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX EPSRRXLYFQ KDSVTQVQKA AXAINAQVLS DATA SEQUENCE EXEIPESYID SLPKNGRASL GDSIYKSITE EWFDPEQFLA XLDXSTEHKV DATA SEQUENCE LDLKNRIEAS VVIWKRKXXX XXXXXXXXXX XSLEKRELFE ERAETILVLL DATA SEQUENCE KQKFPGLPQS SLDISKIQFN KDVGQAVLES YSRILESLAY TVXSRIEDVL DATA SEQUENCE YTDT 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.309 176.300 0.015 0.000 0.893 3 R CA 0.000 56.109 56.100 0.015 0.000 0.921 3 R CB 0.000 30.310 30.300 0.016 0.000 0.687 4 S N 0.977 116.685 115.700 0.012 0.000 2.365 4 S HA -0.061 4.409 4.470 -0.001 0.000 0.225 4 S C 2.266 176.873 174.600 0.011 0.000 1.039 4 S CA 3.255 61.462 58.200 0.011 0.000 1.033 4 S CB -0.527 62.678 63.200 0.008 0.000 0.887 4 S HN 1.322 nan 8.310 nan 0.000 0.447 5 E N 0.341 120.548 120.200 0.011 0.000 2.107 5 E HA 0.022 4.371 4.350 -0.001 0.000 0.191 5 E C 2.336 178.946 176.600 0.016 0.000 0.982 5 E CA 1.921 58.328 56.400 0.012 0.000 0.809 5 E CB -1.396 28.310 29.700 0.011 0.000 0.756 5 E HN 0.885 nan 8.360 nan 0.000 0.459 6 R N 0.192 120.703 120.500 0.019 0.000 2.092 6 R HA -0.063 4.276 4.340 -0.001 0.000 0.231 6 R C 2.280 178.600 176.300 0.033 0.000 1.119 6 R CA 1.974 58.090 56.100 0.027 0.000 0.970 6 R CB -0.945 29.371 30.300 0.026 0.000 0.864 6 R HN 0.586 nan 8.270 nan 0.000 0.440 7 Q N 0.319 120.135 119.800 0.027 0.000 2.083 7 Q HA -0.112 4.228 4.340 -0.001 0.000 0.198 7 Q C 2.242 178.252 176.000 0.017 0.000 0.969 7 Q CA 2.130 57.949 55.803 0.027 0.000 0.838 7 Q CB -0.043 28.707 28.738 0.021 0.000 0.900 7 Q HN 0.780 nan 8.270 nan 0.000 0.436 8 Q N -0.468 119.339 119.800 0.011 0.000 2.096 8 Q HA -0.147 4.192 4.340 -0.001 0.000 0.204 8 Q C 2.072 178.072 176.000 0.000 0.000 0.982 8 Q CA 1.561 57.365 55.803 0.001 0.000 0.850 8 Q CB -0.311 28.428 28.738 0.002 0.000 0.901 8 Q HN 0.550 nan 8.270 nan 0.000 0.422 9 A N 1.234 124.063 122.820 0.014 0.000 1.902 9 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 9 A C 1.277 178.880 177.584 0.031 0.000 1.181 9 A CA 1.551 53.601 52.037 0.022 0.000 0.623 9 A CB -1.410 17.610 19.000 0.033 0.000 0.818 9 A HN 0.532 nan 8.150 nan 0.000 0.443 16 D N 1.447 121.791 120.400 -0.094 0.000 2.092 16 D HA -0.127 4.512 4.640 -0.001 0.000 0.193 16 D C 1.786 178.070 176.300 -0.026 0.000 0.994 16 D CA 1.391 55.366 54.000 -0.042 0.000 0.828 16 D CB 0.006 40.786 40.800 -0.033 0.000 0.963 16 D HN 0.186 nan 8.370 nan 0.000 0.450 17 R N -0.645 119.806 120.500 -0.081 0.000 2.081 17 R HA -0.020 4.320 4.340 -0.001 0.000 0.235 17 R C 2.488 178.799 176.300 0.019 0.000 1.131 17 R CA 0.843 56.914 56.100 -0.049 0.000 0.960 17 R CB -0.357 29.900 30.300 -0.071 0.000 0.856 17 R HN 0.233 nan 8.270 nan 0.000 0.436 18 F N -0.150 119.772 119.950 -0.047 0.000 2.060 18 F HA -0.194 4.332 4.527 -0.001 0.000 0.295 18 F C 2.598 178.373 175.800 -0.042 0.000 1.120 18 F CA 0.463 58.431 58.000 -0.052 0.000 1.205 18 F CB -0.361 38.580 39.000 -0.098 0.000 0.986 18 F HN 0.144 nan 8.300 nan 0.000 0.470 19 A N 0.200 123.121 122.820 0.170 0.000 1.915 19 A HA -0.345 3.975 4.320 -0.001 0.000 0.220 19 A C 2.065 179.683 177.584 0.058 0.000 1.198 19 A CA 2.391 54.472 52.037 0.072 0.000 0.647 19 A CB -0.956 18.067 19.000 0.039 0.000 0.825 19 A HN 0.387 nan 8.150 nan 0.000 0.456 20 K N -0.614 119.821 120.400 0.059 0.000 2.057 20 K HA -0.058 4.262 4.320 -0.001 0.000 0.207 20 K C 1.837 178.470 176.600 0.055 0.000 1.049 20 K CA 1.415 57.731 56.287 0.048 0.000 0.931 20 K CB -0.298 32.228 32.500 0.044 0.000 0.714 20 K HN 0.505 nan 8.250 nan 0.000 0.440 21 L N 0.856 122.128 121.223 0.082 0.000 2.201 21 L HA -0.137 4.203 4.340 -0.001 0.000 0.212 21 L C 2.067 178.966 176.870 0.050 0.000 1.105 21 L CA 0.608 55.495 54.840 0.079 0.000 0.775 21 L CB -0.237 41.897 42.059 0.125 0.000 0.913 21 L HN 0.224 nan 8.230 nan 0.000 0.440 22 L N -0.487 120.760 121.223 0.039 0.000 2.265 22 L HA -0.211 4.128 4.340 -0.001 0.000 0.215 22 L C 2.130 179.005 176.870 0.009 0.000 1.117 22 L CA 0.955 55.802 54.840 0.011 0.000 0.782 22 L CB -0.338 41.720 42.059 -0.002 0.000 0.914 22 L HN 0.341 nan 8.230 nan 0.000 0.441 23 L N -0.414 120.819 121.223 0.017 0.000 2.554 23 L HA 0.112 4.451 4.340 -0.001 0.000 0.226 23 L C 1.478 178.357 176.870 0.016 0.000 1.137 23 L CA 0.359 55.208 54.840 0.014 0.000 0.863 23 L CB -0.634 41.435 42.059 0.017 0.000 0.985 23 L HN 0.424 nan 8.230 nan 0.000 0.451 24 G N 1.052 109.864 108.800 0.020 0.000 2.341 24 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.292 24 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.292 24 G C 0.448 175.362 174.900 0.023 0.000 1.021 24 G CA 0.755 45.867 45.100 0.020 0.000 0.905 24 G HN 0.652 nan 8.290 nan 0.000 0.508 25 E N -2.494 117.723 120.200 0.027 0.000 4.028 25 E HA -0.227 4.122 4.350 -0.001 0.000 0.343 25 E C 0.603 177.217 176.600 0.023 0.000 0.700 25 E CA 1.430 57.847 56.400 0.028 0.000 1.288 25 E CB -1.008 28.710 29.700 0.031 0.000 1.677 25 E HN 0.697 nan 8.360 nan 0.000 0.424 29 G N 0.991 109.796 108.800 0.007 0.000 2.176 29 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.253 29 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.253 29 G C 1.138 176.041 174.900 0.004 0.000 0.979 29 G CA 0.390 45.493 45.100 0.005 0.000 0.641 29 G HN 1.623 nan 8.290 nan 0.000 0.530 30 G N 0.344 109.147 108.800 0.005 0.000 2.848 30 G HA2 0.477 4.436 3.960 -0.001 0.000 0.208 30 G HA3 0.477 4.436 3.960 -0.001 0.000 0.208 30 G C 1.611 176.514 174.900 0.004 0.000 1.152 30 G CA 1.476 46.578 45.100 0.004 0.000 0.789 30 G HN 2.030 nan 8.290 nan 0.000 0.531 31 G N 0.588 109.390 108.800 0.004 0.000 2.314 31 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.292 31 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.292 31 G C 0.760 175.664 174.900 0.005 0.000 1.059 31 G CA 0.252 45.354 45.100 0.003 0.000 0.982 31 G HN 0.386 nan 8.290 nan 0.000 0.505 32 K N 0.177 120.582 120.400 0.008 0.000 2.627 32 K HA 0.303 4.623 4.320 -0.001 0.000 0.212 32 K C 1.233 177.841 176.600 0.013 0.000 1.041 32 K CA 0.747 57.040 56.287 0.010 0.000 1.205 32 K CB 0.509 33.016 32.500 0.011 0.000 0.936 32 K HN 0.695 nan 8.250 nan 0.000 0.489 33 G N -0.143 108.664 108.800 0.012 0.000 2.766 33 G HA2 0.485 4.445 3.960 -0.001 0.000 0.288 33 G HA3 0.485 4.445 3.960 -0.001 0.000 0.288 33 G C -0.731 174.177 174.900 0.014 0.000 1.408 33 G CA -0.589 44.519 45.100 0.013 0.000 0.852 33 G HN -0.021 nan 8.290 nan 0.000 0.487 34 V N -1.372 118.552 119.914 0.015 0.000 3.096 34 V HA 0.831 4.951 4.120 -0.001 0.000 0.319 34 V C 0.785 176.882 176.094 0.004 0.000 1.082 34 V CA -0.053 62.256 62.300 0.014 0.000 1.022 34 V CB 1.121 32.957 31.823 0.022 0.000 1.103 34 V HN 1.366 nan 8.190 nan 0.000 0.455 35 S N 1.307 117.004 115.700 -0.005 0.000 2.576 35 S HA 0.108 4.578 4.470 -0.001 0.000 0.272 35 S C 1.163 175.758 174.600 -0.009 0.000 1.352 35 S CA 0.346 58.535 58.200 -0.019 0.000 1.021 35 S CB 0.694 63.869 63.200 -0.042 0.000 0.887 35 S HN 0.979 nan 8.310 nan 0.000 0.542 36 S N 1.775 117.466 115.700 -0.014 0.000 2.383 36 S HA -0.110 4.359 4.470 -0.001 0.000 0.229 36 S C 2.266 176.868 174.600 0.003 0.000 1.030 36 S CA 1.147 59.345 58.200 -0.004 0.000 1.002 36 S CB -1.084 62.106 63.200 -0.017 0.000 0.829 36 S HN 0.910 nan 8.310 nan 0.000 0.467 37 A N 1.422 124.237 122.820 -0.009 0.000 1.865 37 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 37 A C 2.127 179.719 177.584 0.013 0.000 1.191 37 A CA 1.509 53.544 52.037 -0.003 0.000 0.623 37 A CB -0.775 18.211 19.000 -0.023 0.000 0.826 37 A HN 0.417 nan 8.150 nan 0.000 0.444 38 L N -0.353 120.876 121.223 0.011 0.000 2.056 38 L HA 0.003 4.342 4.340 -0.001 0.000 0.207 38 L C 2.731 179.622 176.870 0.036 0.000 1.078 38 L CA 2.028 56.884 54.840 0.026 0.000 0.749 38 L CB -1.005 41.069 42.059 0.025 0.000 0.901 38 L HN 0.373 nan 8.230 nan 0.000 0.433 39 A N -0.482 122.358 122.820 0.033 0.000 1.892 39 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 39 A C 2.315 179.931 177.584 0.054 0.000 1.188 39 A CA 2.280 54.343 52.037 0.042 0.000 0.631 39 A CB -0.966 18.058 19.000 0.039 0.000 0.822 39 A HN 0.487 nan 8.150 nan 0.000 0.447 40 L N -1.008 120.246 121.223 0.052 0.000 2.056 40 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 40 L C 2.942 179.849 176.870 0.061 0.000 1.078 40 L CA 1.411 56.288 54.840 0.061 0.000 0.749 40 L CB -0.440 41.653 42.059 0.056 0.000 0.901 40 L HN 0.514 nan 8.230 nan 0.000 0.433 41 S N 0.255 115.989 115.700 0.057 0.000 2.359 41 S HA -0.233 4.237 4.470 -0.001 0.000 0.222 41 S C 1.861 176.506 174.600 0.075 0.000 1.038 41 S CA 2.023 60.263 58.200 0.066 0.000 1.051 41 S CB -0.239 62.996 63.200 0.057 0.000 0.944 41 S HN 0.440 nan 8.310 nan 0.000 0.433 42 N N 1.680 120.421 118.700 0.068 0.000 2.104 42 N HA -0.014 4.725 4.740 -0.001 0.000 0.190 42 N C 1.845 177.404 175.510 0.081 0.000 1.024 42 N CA 1.410 54.502 53.050 0.071 0.000 0.853 42 N CB -0.943 37.580 38.487 0.060 0.000 1.008 42 N HN 0.519 nan 8.380 nan 0.000 0.424 43 A N 0.820 123.687 122.820 0.078 0.000 1.933 43 A HA -0.048 4.271 4.320 -0.001 0.000 0.218 43 A C 2.313 179.958 177.584 0.102 0.000 1.175 43 A CA 0.853 52.940 52.037 0.084 0.000 0.628 43 A CB -0.597 18.449 19.000 0.077 0.000 0.814 43 A HN 0.228 nan 8.150 nan 0.000 0.444 44 I N -0.575 120.057 120.570 0.104 0.000 2.202 44 I HA -0.214 3.956 4.170 -0.001 0.000 0.242 44 I C 2.609 178.846 176.117 0.200 0.000 1.091 44 I CA 1.704 63.088 61.300 0.141 0.000 1.368 44 I CB -0.660 37.416 38.000 0.125 0.000 1.058 44 I HN 0.239 nan 8.210 nan 0.000 0.410 45 T N 0.911 115.559 114.554 0.157 0.000 2.652 45 T HA -0.154 4.196 4.350 -0.001 0.000 0.267 45 T C 1.694 176.483 174.700 0.148 0.000 1.039 45 T CA 1.628 63.816 62.100 0.146 0.000 1.153 45 T CB -0.319 68.613 68.868 0.106 0.000 0.863 45 T HN 0.300 nan 8.240 nan 0.000 0.428 46 N N 1.097 119.874 118.700 0.128 0.000 2.331 46 N HA 0.077 4.817 4.740 -0.001 0.000 0.180 46 N C 1.855 177.449 175.510 0.140 0.000 1.019 46 N CA 0.336 53.455 53.050 0.115 0.000 0.881 46 N CB -0.468 38.072 38.487 0.088 0.000 0.972 46 N HN 0.284 nan 8.380 nan 0.000 0.435 47 L N 0.955 122.285 121.223 0.179 0.000 2.017 47 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 47 L C 2.122 179.181 176.870 0.316 0.000 1.073 47 L CA 1.368 56.348 54.840 0.233 0.000 0.745 47 L CB -0.493 41.725 42.059 0.265 0.000 0.894 47 L HN 0.095 nan 8.230 nan 0.000 0.432 48 A N -0.163 122.897 122.820 0.400 0.000 1.883 48 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 48 A C 2.439 180.190 177.584 0.279 0.000 1.186 48 A CA 1.905 54.175 52.037 0.388 0.000 0.624 48 A CB -0.851 18.344 19.000 0.325 0.000 0.822 48 A HN 0.572 nan 8.150 nan 0.000 0.444 49 A N -0.627 122.302 122.820 0.181 0.000 1.902 49 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 49 A C 2.520 180.158 177.584 0.090 0.000 1.181 49 A CA 2.350 54.461 52.037 0.123 0.000 0.623 49 A CB -0.957 18.099 19.000 0.094 0.000 0.818 49 A HN 0.736 nan 8.150 nan 0.000 0.443 50 S N -0.664 115.084 115.700 0.081 0.000 2.383 50 S HA -0.098 4.371 4.470 -0.001 0.000 0.227 50 S C 1.890 176.471 174.600 -0.031 0.000 1.026 50 S CA 1.369 59.590 58.200 0.035 0.000 0.981 50 S CB -0.374 62.854 63.200 0.047 0.000 0.818 50 S HN 0.349 nan 8.310 nan 0.000 0.472 51 I N 0.197 120.715 120.570 -0.085 0.000 2.286 51 I HA 0.024 4.194 4.170 -0.001 0.000 0.245 51 I C 1.761 177.571 176.117 -0.512 0.000 1.104 51 I CA 1.394 62.472 61.300 -0.369 0.000 1.397 51 I CB -1.269 36.344 38.000 -0.645 0.000 1.072 51 I HN 0.358 nan 8.210 nan 0.000 0.417 52 F N -0.096 119.752 119.950 -0.169 0.000 2.602 52 F HA 0.343 4.870 4.527 -0.000 0.000 0.284 52 F C 2.016 177.762 175.800 -0.091 0.000 1.111 52 F CA 0.591 58.492 58.000 -0.165 0.000 1.405 52 F CB -0.771 38.098 39.000 -0.217 0.000 1.121 52 F HN 0.172 nan 8.300 nan 0.000 0.603 53 G N 1.077 109.942 108.800 0.109 0.000 2.685 53 G HA2 -0.431 3.528 3.960 -0.001 0.000 0.329 53 G HA3 -0.431 3.528 3.960 -0.001 0.000 0.329 53 G C 0.918 175.859 174.900 0.068 0.000 1.271 53 G CA 1.352 46.494 45.100 0.069 0.000 1.003 53 G HN 0.321 nan 8.290 nan 0.000 0.549 54 E N 1.326 121.552 120.200 0.043 0.000 2.447 54 E HA 0.480 4.829 4.350 -0.001 0.000 0.204 54 E C 1.489 178.100 176.600 0.019 0.000 0.977 54 E CA 2.421 58.838 56.400 0.030 0.000 0.950 54 E CB 0.264 29.976 29.700 0.020 0.000 0.975 54 E HN 1.744 nan 8.360 nan 0.000 0.496 58 L N 2.418 123.521 121.223 -0.200 0.000 2.352 58 L HA 0.634 4.974 4.340 -0.001 0.000 0.272 58 L C 0.914 177.631 176.870 -0.255 0.000 1.109 58 L CA 0.053 54.697 54.840 -0.328 0.000 0.952 58 L CB -0.028 41.559 42.059 -0.787 0.000 1.314 58 L HN 1.085 nan 8.230 nan 0.000 0.427 59 Q N 2.964 122.756 119.800 -0.014 0.000 2.528 59 Q HA 0.857 5.197 4.340 -0.001 0.000 0.289 59 Q C -2.713 173.381 176.000 0.157 0.000 1.091 59 Q CA -1.643 54.205 55.803 0.075 0.000 0.797 59 Q CB 0.590 29.341 28.738 0.021 0.000 1.466 59 Q HN 0.303 nan 8.270 nan 0.000 0.436 63 Q N 0.818 120.613 119.800 -0.008 0.000 2.152 63 Q HA -0.250 4.089 4.340 -0.001 0.000 0.206 63 Q C 1.301 177.297 176.000 -0.007 0.000 0.985 63 Q CA 3.080 58.882 55.803 -0.002 0.000 0.863 63 Q CB -1.391 27.348 28.738 0.002 0.000 0.904 63 Q HN 0.865 nan 8.270 nan 0.000 0.422 64 D N -0.835 119.557 120.400 -0.014 0.000 2.144 64 D HA -0.106 4.533 4.640 -0.001 0.000 0.200 64 D C 1.938 178.223 176.300 -0.026 0.000 0.978 64 D CA 1.123 55.113 54.000 -0.017 0.000 0.833 64 D CB -0.155 40.635 40.800 -0.016 0.000 0.961 64 D HN 0.574 nan 8.370 nan 0.000 0.470 65 R N 0.016 120.490 120.500 -0.044 0.000 2.100 65 R HA 0.058 4.398 4.340 -0.001 0.000 0.220 65 R C 2.422 178.700 176.300 -0.037 0.000 1.091 65 R CA 0.714 56.770 56.100 -0.073 0.000 0.986 65 R CB -0.177 30.036 30.300 -0.144 0.000 0.888 65 R HN 0.269 nan 8.270 nan 0.000 0.444 66 Q N 0.307 120.099 119.800 -0.013 0.000 2.061 66 Q HA -0.164 4.176 4.340 -0.001 0.000 0.204 66 Q C 2.191 178.241 176.000 0.082 0.000 0.984 66 Q CA 1.815 57.656 55.803 0.064 0.000 0.846 66 Q CB -0.145 28.623 28.738 0.050 0.000 0.902 66 Q HN 0.361 nan 8.270 nan 0.000 0.421 67 A N 0.845 123.677 122.820 0.020 0.000 1.930 67 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 67 A C 2.055 179.602 177.584 -0.063 0.000 1.175 67 A CA 0.963 52.989 52.037 -0.018 0.000 0.627 67 A CB -0.345 18.643 19.000 -0.020 0.000 0.815 67 A HN 0.136 nan 8.150 nan 0.000 0.443 68 R N -1.200 119.276 120.500 -0.039 0.000 2.062 68 R HA -0.148 4.192 4.340 -0.001 0.000 0.231 68 R C 2.165 178.424 176.300 -0.069 0.000 1.136 68 R CA 1.402 57.455 56.100 -0.078 0.000 0.948 68 R CB -0.631 29.650 30.300 -0.032 0.000 0.845 68 R HN 0.852 nan 8.270 nan 0.000 0.430 69 W N 2.238 123.430 121.300 -0.179 0.000 2.304 69 W HA -0.333 4.327 4.660 -0.001 0.000 0.315 69 W C 1.926 178.358 176.519 -0.146 0.000 1.233 69 W CA 1.848 59.108 57.345 -0.141 0.000 1.261 69 W CB -0.160 29.227 29.460 -0.123 0.000 1.150 69 W HN 0.116 nan 8.180 nan 0.000 0.494 70 K N 0.757 121.043 120.400 -0.189 0.000 2.002 70 K HA -0.251 4.068 4.320 -0.001 0.000 0.209 70 K C 2.337 178.669 176.600 -0.447 0.000 1.048 70 K CA 1.830 57.930 56.287 -0.312 0.000 0.930 70 K CB -0.530 31.890 32.500 -0.133 0.000 0.714 70 K HN -0.017 nan 8.250 nan 0.000 0.438 71 K N 0.621 120.729 120.400 -0.487 0.000 2.001 71 K HA -0.189 4.130 4.320 -0.001 0.000 0.214 71 K C 1.970 177.753 176.600 -1.360 0.000 1.050 71 K CA 2.072 57.843 56.287 -0.860 0.000 0.934 71 K CB -0.009 32.019 32.500 -0.787 0.000 0.718 71 K HN 0.275 nan 8.250 nan 0.000 0.443 72 E N 0.193 119.808 120.200 -0.976 0.000 2.152 72 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 72 E C 2.050 178.352 176.600 -0.496 0.000 0.983 72 E CA 0.577 56.540 56.400 -0.727 0.000 0.818 72 E CB 0.057 29.550 29.700 -0.345 0.000 0.758 72 E HN 0.304 nan 8.360 nan 0.000 0.467 73 I N 1.633 121.844 120.570 -0.598 0.000 2.252 73 I HA -0.212 3.958 4.170 -0.001 0.000 0.245 73 I C 2.159 178.005 176.117 -0.452 0.000 1.102 73 I CA 1.332 62.264 61.300 -0.614 0.000 1.385 73 I CB -0.937 36.485 38.000 -0.964 0.000 1.064 73 I HN 0.085 nan 8.210 nan 0.000 0.414 74 D N 0.223 120.358 120.400 -0.441 0.000 2.116 74 D HA -0.257 4.383 4.640 -0.001 0.000 0.193 74 D C 2.103 178.395 176.300 -0.013 0.000 0.998 74 D CA 1.761 55.618 54.000 -0.239 0.000 0.836 74 D CB -0.016 40.644 40.800 -0.234 0.000 0.951 74 D HN 0.228 nan 8.370 nan 0.000 0.449 75 W N 0.487 121.696 121.300 -0.152 0.000 2.381 75 W HA 0.027 4.686 4.660 -0.001 0.000 0.301 75 W C 2.269 178.753 176.519 -0.058 0.000 1.205 75 W CA 0.180 57.439 57.345 -0.143 0.000 1.285 75 W CB -1.319 27.932 29.460 -0.349 0.000 1.133 75 W HN 0.141 nan 8.180 nan 0.000 0.521 76 L N -0.182 121.094 121.223 0.089 0.000 2.131 76 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 76 L C 2.289 179.172 176.870 0.021 0.000 1.092 76 L CA 0.968 55.840 54.840 0.053 0.000 0.759 76 L CB -0.824 41.211 42.059 -0.041 0.000 0.903 76 L HN -0.070 nan 8.230 nan 0.000 0.435 77 L N -0.871 120.317 121.223 -0.058 0.000 2.341 77 L HA -0.055 4.285 4.340 -0.001 0.000 0.214 77 L C 2.753 179.643 176.870 0.033 0.000 1.115 77 L CA 0.766 55.561 54.840 -0.075 0.000 0.820 77 L CB -0.365 41.581 42.059 -0.189 0.000 0.944 77 L HN 0.343 nan 8.230 nan 0.000 0.452 78 S N -0.615 115.157 115.700 0.120 0.000 2.399 78 S HA -0.184 4.285 4.470 -0.001 0.000 0.231 78 S C 1.958 176.677 174.600 0.198 0.000 1.022 78 S CA 1.104 59.406 58.200 0.170 0.000 0.983 78 S CB -0.826 62.537 63.200 0.272 0.000 0.803 78 S HN 0.232 nan 8.310 nan 0.000 0.480 79 V N 3.275 123.295 119.914 0.176 0.000 2.546 79 V HA -0.186 3.934 4.120 -0.001 0.000 0.254 79 V C 2.793 178.972 176.094 0.142 0.000 1.076 79 V CA 2.511 64.893 62.300 0.136 0.000 1.087 79 V CB -1.356 30.498 31.823 0.052 0.000 0.674 79 V HN 0.923 nan 8.190 nan 0.000 0.470 80 T N -3.645 110.960 114.554 0.086 0.000 3.023 80 T HA -0.125 4.225 4.350 -0.001 0.000 0.266 80 T C 1.484 176.193 174.700 0.014 0.000 1.093 80 T CA 1.034 63.160 62.100 0.043 0.000 1.129 80 T CB -0.513 68.369 68.868 0.024 0.000 0.899 80 T HN 0.504 nan 8.240 nan 0.000 0.491 81 D N 1.556 121.949 120.400 -0.012 0.000 2.221 81 D HA -0.103 4.536 4.640 -0.001 0.000 0.204 81 D C 1.332 177.469 176.300 -0.272 0.000 0.982 81 D CA 1.264 55.167 54.000 -0.162 0.000 0.857 81 D CB -0.316 40.313 40.800 -0.285 0.000 0.934 81 D HN 0.663 nan 8.370 nan 0.000 0.475 82 H N -1.098 117.957 119.070 -0.024 0.000 2.586 82 H HA 0.324 4.880 4.556 -0.001 0.000 0.273 82 H C 0.288 175.587 175.328 -0.048 0.000 0.997 82 H CA -0.225 55.802 56.048 -0.036 0.000 1.177 82 H CB 0.507 30.241 29.762 -0.046 0.000 1.471 82 H HN 0.042 nan 8.280 nan 0.000 0.538 83 I N 1.583 122.174 120.570 0.035 0.000 2.337 83 I HA 0.208 4.377 4.170 -0.001 0.000 0.291 83 I C -0.518 175.575 176.117 -0.041 0.000 1.046 83 I CA -0.181 61.115 61.300 -0.008 0.000 1.324 83 I CB 0.886 38.883 38.000 -0.006 0.000 1.409 83 I HN -0.054 nan 8.210 nan 0.000 0.494 84 V N 6.550 126.419 119.914 -0.074 0.000 3.114 84 V HA 0.540 4.660 4.120 -0.001 0.000 0.308 84 V C -0.915 175.068 176.094 -0.185 0.000 1.168 84 V CA -0.394 61.843 62.300 -0.106 0.000 1.015 84 V CB 2.872 34.639 31.823 -0.093 0.000 1.050 84 V HN 0.895 nan 8.190 nan 0.000 0.433 85 E N 2.189 122.273 120.200 -0.192 0.000 2.413 85 E HA 0.506 4.855 4.350 -0.001 0.000 0.277 85 E C -1.809 174.679 176.600 -0.188 0.000 0.958 85 E CA -0.813 55.427 56.400 -0.266 0.000 0.779 85 E CB 2.079 31.703 29.700 -0.127 0.000 1.278 85 E HN 0.378 nan 8.360 nan 0.000 0.456 86 F N 1.257 121.208 119.950 0.002 0.000 2.411 86 F HA 0.439 4.965 4.527 -0.001 0.000 0.350 86 F C 0.313 176.113 175.800 0.001 0.000 1.114 86 F CA -0.842 57.158 58.000 0.001 0.000 1.135 86 F CB 1.753 40.754 39.000 0.001 0.000 1.120 86 F HN 0.361 nan 8.300 nan 0.000 0.495 87 V N 1.617 121.650 119.914 0.198 0.000 3.007 87 V HA 0.662 4.782 4.120 -0.001 0.000 0.311 87 V C -2.751 173.387 176.094 0.074 0.000 1.120 87 V CA -2.711 59.651 62.300 0.104 0.000 0.980 87 V CB 1.825 33.689 31.823 0.067 0.000 1.033 87 V HN 0.440 nan 8.190 nan 0.000 0.429 88 P HA 0.669 nan 4.420 nan 0.000 0.271 88 P C -0.163 177.151 177.300 0.024 0.000 1.216 88 P CA 0.701 63.818 63.100 0.028 0.000 0.776 88 P CB 1.181 32.893 31.700 0.020 0.000 0.881 104 T N 4.073 118.741 114.554 0.190 0.000 2.743 104 T HA 0.677 5.026 4.350 -0.001 0.000 0.293 104 T C -0.214 174.538 174.700 0.087 0.000 0.945 104 T CA -0.265 61.965 62.100 0.215 0.000 1.030 104 T CB 0.678 69.689 68.868 0.237 0.000 0.912 104 T HN 0.839 nan 8.240 nan 0.000 0.483 105 R N 2.208 122.736 120.500 0.047 0.000 2.725 105 R HA 0.277 4.617 4.340 -0.001 0.000 0.277 105 R C -0.562 175.728 176.300 -0.016 0.000 0.987 105 R CA -0.765 55.345 56.100 0.016 0.000 0.901 105 R CB 1.802 32.117 30.300 0.025 0.000 1.207 105 R HN 0.665 nan 8.270 nan 0.000 0.463 106 Q N 2.882 122.669 119.800 -0.021 0.000 2.304 106 Q HA -0.062 4.277 4.340 -0.001 0.000 0.301 106 Q C -0.277 175.709 176.000 -0.024 0.000 1.063 106 Q CA 0.554 56.339 55.803 -0.030 0.000 0.947 106 Q CB 0.604 29.326 28.738 -0.027 0.000 1.201 106 Q HN 0.379 nan 8.270 nan 0.000 0.389 107 R N 2.270 122.751 120.500 -0.031 0.000 2.583 107 R HA -0.086 4.253 4.340 -0.001 0.000 0.274 107 R C 1.173 177.467 176.300 -0.012 0.000 0.998 107 R CA 0.752 56.836 56.100 -0.027 0.000 1.081 107 R CB 0.235 30.517 30.300 -0.029 0.000 0.940 107 R HN 0.930 nan 8.270 nan 0.000 0.413 108 G N 2.774 111.569 108.800 -0.007 0.000 2.450 108 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.220 108 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.220 108 G C 0.867 175.769 174.900 0.005 0.000 1.130 108 G CA 0.934 46.034 45.100 0.001 0.000 0.760 108 G HN 0.883 nan 8.290 nan 0.000 0.557 109 D N 0.407 120.810 120.400 0.005 0.000 2.348 109 D HA -0.027 4.613 4.640 -0.001 0.000 0.216 109 D C 2.129 178.438 176.300 0.016 0.000 0.970 109 D CA 0.427 54.433 54.000 0.010 0.000 0.889 109 D CB -0.229 40.577 40.800 0.010 0.000 0.912 109 D HN 0.435 nan 8.370 nan 0.000 0.524 110 L N -0.808 120.422 121.223 0.012 0.000 2.500 110 L HA 0.183 4.523 4.340 -0.001 0.000 0.219 110 L C 1.171 178.050 176.870 0.016 0.000 1.057 110 L CA -0.485 54.366 54.840 0.018 0.000 0.854 110 L CB -0.116 41.950 42.059 0.011 0.000 1.078 110 L HN 0.004 nan 8.230 nan 0.000 0.480 114 I N 2.494 123.104 120.570 0.066 0.000 2.163 114 I HA -0.047 4.123 4.170 -0.001 0.000 0.240 114 I C -0.696 175.480 176.117 0.098 0.000 1.081 114 I CA 1.525 62.885 61.300 0.099 0.000 1.353 114 I CB -2.090 35.951 38.000 0.068 0.000 1.054 114 I HN 0.031 nan 8.210 nan 0.000 0.407 115 P HA -0.149 nan 4.420 nan 0.000 0.216 115 P C 1.710 179.042 177.300 0.053 0.000 1.153 115 P CA 2.071 65.202 63.100 0.052 0.000 0.858 115 P CB -0.021 31.699 31.700 0.032 0.000 0.789 116 A N -0.832 122.013 122.820 0.042 0.000 1.902 116 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 116 A C 2.213 179.808 177.584 0.018 0.000 1.181 116 A CA 1.508 53.560 52.037 0.025 0.000 0.623 116 A CB -1.615 17.394 19.000 0.016 0.000 0.818 116 A HN 0.132 nan 8.150 nan 0.000 0.443 117 L N -1.252 119.990 121.223 0.032 0.000 2.109 117 L HA -0.121 4.218 4.340 -0.001 0.000 0.207 117 L C 2.817 179.682 176.870 -0.009 0.000 1.086 117 L CA 1.023 55.835 54.840 -0.047 0.000 0.760 117 L CB -0.427 41.598 42.059 -0.057 0.000 0.910 117 L HN 0.343 nan 8.230 nan 0.000 0.437 118 R N -0.102 120.498 120.500 0.166 0.000 2.096 118 R HA -0.131 4.209 4.340 -0.001 0.000 0.235 118 R C 2.292 178.653 176.300 0.101 0.000 1.127 118 R CA 0.865 57.080 56.100 0.191 0.000 0.968 118 R CB -0.226 30.164 30.300 0.150 0.000 0.861 118 R HN 0.273 nan 8.270 nan 0.000 0.440 119 K N 1.033 121.469 120.400 0.061 0.000 1.991 119 K HA -0.140 4.180 4.320 -0.001 0.000 0.212 119 K C 2.205 178.823 176.600 0.030 0.000 1.049 119 K CA 1.335 57.646 56.287 0.040 0.000 0.932 119 K CB -0.374 32.141 32.500 0.025 0.000 0.717 119 K HN 0.189 nan 8.250 nan 0.000 0.441 120 L N 1.122 122.346 121.223 0.001 0.000 2.042 120 L HA -0.248 4.091 4.340 -0.001 0.000 0.210 120 L C 2.463 179.337 176.870 0.007 0.000 1.076 120 L CA 1.302 56.131 54.840 -0.019 0.000 0.749 120 L CB -0.629 41.391 42.059 -0.066 0.000 0.893 120 L HN 0.270 nan 8.230 nan 0.000 0.432 121 D N 0.528 120.946 120.400 0.029 0.000 2.103 121 D HA -0.128 4.511 4.640 -0.001 0.000 0.190 121 D C 1.313 177.725 176.300 0.187 0.000 0.997 121 D CA 1.247 55.342 54.000 0.157 0.000 0.833 121 D CB 0.004 40.964 40.800 0.267 0.000 0.961 121 D HN 0.257 nan 8.370 nan 0.000 0.447 125 I N 1.029 121.674 120.570 0.124 0.000 2.315 125 I HA -0.204 3.965 4.170 -0.001 0.000 0.248 125 I C 1.796 177.963 176.117 0.083 0.000 1.117 125 I CA 1.552 62.933 61.300 0.134 0.000 1.404 125 I CB -0.979 37.133 38.000 0.187 0.000 1.071 125 I HN 0.339 nan 8.210 nan 0.000 0.419 126 D N 0.652 121.090 120.400 0.064 0.000 2.117 126 D HA -0.135 4.505 4.640 -0.001 0.000 0.197 126 D C 2.188 178.481 176.300 -0.011 0.000 0.987 126 D CA 1.497 55.515 54.000 0.030 0.000 0.829 126 D CB -0.235 40.587 40.800 0.037 0.000 0.961 126 D HN 0.220 nan 8.370 nan 0.000 0.460 127 T N 0.836 115.387 114.554 -0.006 0.000 2.720 127 T HA -0.095 4.255 4.350 -0.001 0.000 0.268 127 T C 2.103 176.707 174.700 -0.160 0.000 1.037 127 T CA 0.656 62.714 62.100 -0.069 0.000 1.144 127 T CB -0.204 68.658 68.868 -0.010 0.000 0.864 127 T HN 0.140 nan 8.240 nan 0.000 0.444 128 L N 0.513 121.742 121.223 0.011 0.000 2.240 128 L HA -0.018 4.322 4.340 -0.001 0.000 0.211 128 L C 2.294 179.209 176.870 0.076 0.000 1.106 128 L CA 0.761 55.685 54.840 0.140 0.000 0.793 128 L CB -0.376 41.786 42.059 0.173 0.000 0.927 128 L HN 0.098 nan 8.230 nan 0.000 0.446 129 D N 0.067 120.470 120.400 0.004 0.000 2.219 129 D HA -0.133 4.507 4.640 -0.001 0.000 0.205 129 D C 1.659 177.927 176.300 -0.054 0.000 0.970 129 D CA 0.875 54.876 54.000 0.000 0.000 0.851 129 D CB -0.094 40.707 40.800 0.001 0.000 0.943 129 D HN 0.200 nan 8.370 nan 0.000 0.488 130 N N -0.490 118.095 118.700 -0.191 0.000 2.461 130 N HA 0.017 4.756 4.740 -0.001 0.000 0.188 130 N C 0.188 175.504 175.510 -0.323 0.000 1.134 130 N CA 0.063 52.955 53.050 -0.264 0.000 0.878 130 N CB 0.178 38.457 38.487 -0.346 0.000 0.972 130 N HN 0.191 nan 8.380 nan 0.000 0.456 174 P HA 0.229 nan 4.420 nan 0.000 0.258 174 P C 1.069 178.378 177.300 0.015 0.000 1.403 174 P CA 0.286 63.392 63.100 0.010 0.000 0.826 174 P CB 0.485 32.185 31.700 -0.000 0.000 1.414 175 S N 0.706 116.418 115.700 0.021 0.000 2.374 175 S HA -0.242 4.228 4.470 -0.001 0.000 0.227 175 S C 2.419 177.047 174.600 0.048 0.000 1.037 175 S CA 1.937 60.159 58.200 0.037 0.000 1.024 175 S CB -0.307 62.914 63.200 0.034 0.000 0.861 175 S HN 0.507 nan 8.310 nan 0.000 0.456 176 R N 1.271 121.793 120.500 0.037 0.000 2.096 176 R HA 0.064 4.404 4.340 -0.001 0.000 0.235 176 R C 1.476 177.809 176.300 0.054 0.000 1.127 176 R CA 1.307 57.432 56.100 0.042 0.000 0.968 176 R CB -0.870 29.448 30.300 0.029 0.000 0.861 176 R HN 0.470 nan 8.270 nan 0.000 0.440 180 Y N 0.336 120.707 120.300 0.119 0.000 2.128 180 Y HA -0.346 4.204 4.550 -0.001 0.000 0.284 180 Y C 2.155 178.122 175.900 0.110 0.000 1.154 180 Y CA 2.542 60.698 58.100 0.093 0.000 1.149 180 Y CB -1.204 37.302 38.460 0.077 0.000 0.976 180 Y HN 0.247 nan 8.280 nan 0.000 0.505 181 F N 1.100 121.053 119.950 0.004 0.000 2.087 181 F HA -0.300 4.226 4.527 -0.000 0.000 0.299 181 F C 2.450 178.243 175.800 -0.012 0.000 1.100 181 F CA 2.576 60.571 58.000 -0.008 0.000 1.226 181 F CB -0.648 38.340 39.000 -0.019 0.000 0.983 181 F HN 0.296 nan 8.300 nan 0.000 0.479 182 Q N 0.689 120.628 119.800 0.231 0.000 2.084 182 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 182 Q C 2.486 178.500 176.000 0.023 0.000 0.978 182 Q CA 2.894 58.771 55.803 0.124 0.000 0.844 182 Q CB -0.693 28.146 28.738 0.168 0.000 0.898 182 Q HN 0.504 nan 8.270 nan 0.000 0.426 183 K N 0.623 121.043 120.400 0.034 0.000 2.057 183 K HA -0.194 4.125 4.320 -0.001 0.000 0.207 183 K C 1.769 178.335 176.600 -0.056 0.000 1.049 183 K CA 1.824 58.110 56.287 -0.002 0.000 0.931 183 K CB -1.236 31.269 32.500 0.007 0.000 0.714 183 K HN 0.438 nan 8.250 nan 0.000 0.440 184 D N 0.612 120.950 120.400 -0.104 0.000 2.092 184 D HA -0.165 4.474 4.640 -0.001 0.000 0.193 184 D C 2.179 178.369 176.300 -0.183 0.000 0.994 184 D CA 2.687 56.596 54.000 -0.152 0.000 0.828 184 D CB -0.092 40.584 40.800 -0.206 0.000 0.963 184 D HN 0.514 nan 8.370 nan 0.000 0.450 185 S N -1.006 114.534 115.700 -0.267 0.000 2.436 185 S HA -0.041 4.429 4.470 -0.001 0.000 0.228 185 S C 2.114 176.645 174.600 -0.114 0.000 1.014 185 S CA 0.778 58.842 58.200 -0.226 0.000 0.950 185 S CB -0.231 62.781 63.200 -0.313 0.000 0.784 185 S HN 0.149 nan 8.310 nan 0.000 0.504 186 V N 2.090 121.956 119.914 -0.080 0.000 2.788 186 V HA -0.070 4.050 4.120 -0.001 0.000 0.251 186 V C 2.664 178.737 176.094 -0.035 0.000 1.068 186 V CA 1.866 64.142 62.300 -0.040 0.000 1.090 186 V CB -1.201 30.614 31.823 -0.013 0.000 0.710 186 V HN 0.572 nan 8.190 nan 0.000 0.467 187 T N -0.371 114.157 114.554 -0.044 0.000 2.777 187 T HA -0.242 4.108 4.350 -0.001 0.000 0.266 187 T C 1.923 176.603 174.700 -0.033 0.000 1.040 187 T CA 1.498 63.581 62.100 -0.030 0.000 1.141 187 T CB -0.231 68.617 68.868 -0.033 0.000 0.868 187 T HN 0.491 nan 8.240 nan 0.000 0.444 188 Q N 0.280 120.047 119.800 -0.054 0.000 2.096 188 Q HA -0.129 4.211 4.340 -0.001 0.000 0.208 188 Q C 2.523 178.500 176.000 -0.038 0.000 0.993 188 Q CA 1.466 57.238 55.803 -0.051 0.000 0.862 188 Q CB -0.496 28.200 28.738 -0.070 0.000 0.915 188 Q HN 0.351 nan 8.270 nan 0.000 0.416 189 V N 0.666 120.557 119.914 -0.039 0.000 2.307 189 V HA -0.261 3.859 4.120 -0.001 0.000 0.245 189 V C 2.357 178.434 176.094 -0.028 0.000 1.045 189 V CA 1.812 64.091 62.300 -0.035 0.000 1.024 189 V CB -0.700 31.101 31.823 -0.036 0.000 0.651 189 V HN 0.425 nan 8.190 nan 0.000 0.449 190 Q N 0.663 120.455 119.800 -0.012 0.000 2.077 190 Q HA -0.271 4.069 4.340 -0.001 0.000 0.206 190 Q C 2.261 178.261 176.000 0.000 0.000 0.989 190 Q CA 2.077 57.885 55.803 0.008 0.000 0.853 190 Q CB -0.140 28.626 28.738 0.047 0.000 0.907 190 Q HN 0.621 nan 8.270 nan 0.000 0.418 191 K N -0.456 119.941 120.400 -0.005 0.000 2.103 191 K HA -0.006 4.314 4.320 -0.001 0.000 0.204 191 K C 2.107 178.700 176.600 -0.012 0.000 1.052 191 K CA 0.882 57.165 56.287 -0.007 0.000 0.945 191 K CB -0.079 32.415 32.500 -0.009 0.000 0.722 191 K HN 0.212 nan 8.250 nan 0.000 0.443 192 A N 1.933 124.742 122.820 -0.019 0.000 1.873 192 A HA 0.064 4.384 4.320 -0.001 0.000 0.215 192 A C 1.499 179.068 177.584 -0.025 0.000 1.186 192 A CA 1.138 53.162 52.037 -0.021 0.000 0.616 192 A CB -0.610 18.375 19.000 -0.025 0.000 0.823 192 A HN 0.331 nan 8.150 nan 0.000 0.442 196 I N 1.315 121.883 120.570 -0.002 0.000 2.202 196 I HA -0.221 3.949 4.170 -0.001 0.000 0.242 196 I C 2.415 178.537 176.117 0.008 0.000 1.091 196 I CA 1.728 63.029 61.300 0.003 0.000 1.368 196 I CB -0.293 37.707 38.000 -0.000 0.000 1.058 196 I HN 0.615 nan 8.210 nan 0.000 0.410 197 N N 1.313 120.016 118.700 0.004 0.000 2.069 197 N HA -0.214 4.525 4.740 -0.001 0.000 0.191 197 N C 1.943 177.458 175.510 0.010 0.000 1.031 197 N CA 1.808 54.864 53.050 0.010 0.000 0.852 197 N CB 0.065 38.554 38.487 0.005 0.000 1.018 197 N HN 0.348 nan 8.380 nan 0.000 0.423 198 A N 1.001 123.824 122.820 0.006 0.000 1.930 198 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 198 A C 2.199 179.788 177.584 0.008 0.000 1.175 198 A CA 1.000 53.041 52.037 0.007 0.000 0.627 198 A CB -0.615 18.389 19.000 0.007 0.000 0.815 198 A HN 0.394 nan 8.150 nan 0.000 0.443 199 Q N -0.250 119.556 119.800 0.009 0.000 2.050 199 Q HA -0.130 4.209 4.340 -0.001 0.000 0.202 199 Q C 2.229 178.237 176.000 0.013 0.000 0.980 199 Q CA 1.930 57.740 55.803 0.011 0.000 0.840 199 Q CB -0.593 28.151 28.738 0.011 0.000 0.898 199 Q HN 0.437 nan 8.270 nan 0.000 0.424 200 V N 0.825 120.749 119.914 0.016 0.000 2.343 200 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 200 V C 2.406 178.511 176.094 0.017 0.000 1.051 200 V CA 1.465 63.777 62.300 0.019 0.000 1.036 200 V CB -0.358 31.481 31.823 0.027 0.000 0.654 200 V HN 0.339 nan 8.190 nan 0.000 0.451 201 L N 0.713 121.943 121.223 0.013 0.000 2.131 201 L HA -0.129 4.211 4.340 -0.001 0.000 0.210 201 L C 2.698 179.568 176.870 -0.000 0.000 1.092 201 L CA 1.867 56.710 54.840 0.006 0.000 0.759 201 L CB -0.571 41.488 42.059 -0.001 0.000 0.903 201 L HN 0.612 nan 8.230 nan 0.000 0.435 202 S N -1.822 113.880 115.700 0.003 0.000 2.481 202 S HA -0.023 4.446 4.470 -0.001 0.000 0.231 202 S C 0.959 175.563 174.600 0.007 0.000 0.996 202 S CA 0.313 58.515 58.200 0.002 0.000 0.942 202 S CB -0.107 63.097 63.200 0.007 0.000 0.768 202 S HN 0.273 nan 8.310 nan 0.000 0.520 206 I N 4.548 125.110 120.570 -0.014 0.000 2.352 206 I HA 0.260 4.429 4.170 -0.001 0.000 0.290 206 I C -2.102 173.846 176.117 -0.282 0.000 1.036 206 I CA -1.762 59.450 61.300 -0.145 0.000 1.336 206 I CB 0.749 38.673 38.000 -0.125 0.000 1.407 206 I HN 0.253 nan 8.210 nan 0.000 0.497 207 P HA 0.158 nan 4.420 nan 0.000 0.271 207 P C 0.742 177.780 177.300 -0.438 0.000 1.218 207 P CA -0.096 62.371 63.100 -1.054 0.000 0.780 207 P CB 0.671 31.799 31.700 -0.954 0.000 0.901 208 E N 1.394 121.363 120.200 -0.385 0.000 2.118 208 E HA -0.226 4.124 4.350 -0.001 0.000 0.195 208 E C 1.889 178.429 176.600 -0.100 0.000 0.992 208 E CA 2.140 58.450 56.400 -0.149 0.000 0.804 208 E CB -1.563 28.088 29.700 -0.081 0.000 0.741 208 E HN 0.599 nan 8.360 nan 0.000 0.458 209 S N -0.752 114.878 115.700 -0.118 0.000 2.370 209 S HA -0.232 4.237 4.470 -0.001 0.000 0.226 209 S C 2.127 176.706 174.600 -0.034 0.000 1.033 209 S CA 1.483 59.648 58.200 -0.058 0.000 1.011 209 S CB -0.775 62.403 63.200 -0.036 0.000 0.852 209 S HN 0.704 nan 8.310 nan 0.000 0.457 210 Y N 2.223 122.437 120.300 -0.143 0.000 2.145 210 Y HA -0.040 4.509 4.550 -0.001 0.000 0.286 210 Y C 2.063 177.906 175.900 -0.095 0.000 1.145 210 Y CA 1.467 59.500 58.100 -0.111 0.000 1.148 210 Y CB -0.488 37.898 38.460 -0.122 0.000 0.981 210 Y HN 0.213 nan 8.280 nan 0.000 0.507 211 I N 0.365 120.948 120.570 0.021 0.000 2.208 211 I HA -0.342 3.827 4.170 -0.001 0.000 0.245 211 I C 1.907 177.951 176.117 -0.121 0.000 1.097 211 I CA 1.764 63.035 61.300 -0.048 0.000 1.363 211 I CB -0.482 37.521 38.000 0.006 0.000 1.051 211 I HN 0.213 nan 8.210 nan 0.000 0.413 212 D N 0.148 120.489 120.400 -0.097 0.000 2.182 212 D HA -0.161 4.479 4.640 -0.001 0.000 0.201 212 D C 2.354 178.579 176.300 -0.124 0.000 0.986 212 D CA 1.710 55.656 54.000 -0.091 0.000 0.847 212 D CB -0.253 40.509 40.800 -0.064 0.000 0.942 212 D HN 0.390 nan 8.370 nan 0.000 0.467 213 S N -0.346 115.245 115.700 -0.182 0.000 2.489 213 S HA -0.028 4.442 4.470 -0.001 0.000 0.228 213 S C 1.040 175.490 174.600 -0.251 0.000 0.995 213 S CA -0.155 57.919 58.200 -0.209 0.000 0.934 213 S CB -0.298 62.755 63.200 -0.246 0.000 0.771 213 S HN 0.127 nan 8.310 nan 0.000 0.522 214 L N 2.369 123.420 121.223 -0.287 0.000 2.456 214 L HA 0.322 4.661 4.340 -0.001 0.000 0.272 214 L C -1.864 174.898 176.870 -0.179 0.000 1.189 214 L CA -1.910 52.764 54.840 -0.277 0.000 0.846 214 L CB -0.041 41.864 42.059 -0.257 0.000 1.111 214 L HN 0.151 nan 8.230 nan 0.000 0.475 215 P HA 0.060 nan 4.420 nan 0.000 0.271 215 P C 0.588 177.819 177.300 -0.115 0.000 1.238 215 P CA -0.082 62.940 63.100 -0.130 0.000 0.794 215 P CB 0.502 32.121 31.700 -0.135 0.000 0.959 216 K N 0.554 120.897 120.400 -0.094 0.000 2.063 216 K HA -0.150 4.170 4.320 -0.001 0.000 0.208 216 K C 0.917 177.471 176.600 -0.078 0.000 1.048 216 K CA 2.355 58.597 56.287 -0.076 0.000 0.928 216 K CB -1.268 31.193 32.500 -0.064 0.000 0.713 216 K HN 0.924 nan 8.250 nan 0.000 0.442 217 N N -5.427 113.211 118.700 -0.104 0.000 3.179 217 N HA 0.396 5.136 4.740 -0.001 0.000 0.250 217 N C 1.030 176.434 175.510 -0.176 0.000 1.507 217 N CA -0.018 52.970 53.050 -0.103 0.000 0.883 217 N CB 0.592 39.044 38.487 -0.059 0.000 1.435 217 N HN 0.001 nan 8.380 nan 0.000 0.532 218 G N -0.529 108.164 108.800 -0.178 0.000 2.432 218 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.219 218 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.219 218 G C 1.220 176.026 174.900 -0.156 0.000 1.135 218 G CA 0.832 45.766 45.100 -0.276 0.000 0.767 218 G HN 0.615 nan 8.290 nan 0.000 0.550 219 R N 0.424 120.681 120.500 -0.404 0.000 2.062 219 R HA 0.039 4.378 4.340 -0.001 0.000 0.231 219 R C 2.914 179.077 176.300 -0.229 0.000 1.136 219 R CA 1.409 57.151 56.100 -0.597 0.000 0.948 219 R CB -0.416 29.375 30.300 -0.848 0.000 0.845 219 R HN 0.255 nan 8.270 nan 0.000 0.430 220 A N -0.040 122.665 122.820 -0.191 0.000 1.908 220 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 220 A C 2.186 179.709 177.584 -0.102 0.000 1.181 220 A CA 2.098 54.061 52.037 -0.123 0.000 0.627 220 A CB -0.809 18.123 19.000 -0.113 0.000 0.818 220 A HN 0.484 nan 8.150 nan 0.000 0.445 221 S N -0.872 114.752 115.700 -0.127 0.000 2.368 221 S HA -0.024 4.446 4.470 -0.001 0.000 0.224 221 S C 1.838 176.397 174.600 -0.070 0.000 1.029 221 S CA 1.379 59.507 58.200 -0.120 0.000 0.988 221 S CB -0.358 62.729 63.200 -0.187 0.000 0.838 221 S HN 0.490 nan 8.310 nan 0.000 0.462 222 L N 0.437 121.640 121.223 -0.032 0.000 2.307 222 L HA 0.304 4.643 4.340 -0.001 0.000 0.211 222 L C 1.262 178.164 176.870 0.053 0.000 1.099 222 L CA 0.360 55.226 54.840 0.043 0.000 0.816 222 L CB -0.669 41.474 42.059 0.141 0.000 0.952 222 L HN 0.559 nan 8.230 nan 0.000 0.455 223 G N -0.033 108.786 108.800 0.031 0.000 2.690 223 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.686 223 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.686 223 G C -0.363 174.583 174.900 0.076 0.000 1.277 223 G CA -0.288 44.832 45.100 0.033 0.000 0.799 223 G HN 0.046 nan 8.290 nan 0.000 0.613 224 D N -0.056 120.379 120.400 0.058 0.000 2.144 224 D HA -0.054 4.586 4.640 -0.001 0.000 0.199 224 D C 2.531 178.910 176.300 0.133 0.000 0.984 224 D CA 1.759 55.814 54.000 0.092 0.000 0.834 224 D CB -0.081 40.752 40.800 0.054 0.000 0.955 224 D HN 0.373 nan 8.370 nan 0.000 0.465 225 S N -0.329 115.428 115.700 0.096 0.000 2.345 225 S HA -0.039 4.431 4.470 -0.001 0.000 0.220 225 S C 2.091 176.763 174.600 0.121 0.000 1.031 225 S CA 0.492 58.745 58.200 0.088 0.000 0.996 225 S CB -0.174 63.058 63.200 0.052 0.000 0.882 225 S HN 0.151 nan 8.310 nan 0.000 0.445 226 I N 0.019 120.672 120.570 0.138 0.000 2.252 226 I HA -0.161 4.009 4.170 -0.001 0.000 0.245 226 I C 2.168 178.423 176.117 0.231 0.000 1.102 226 I CA 1.404 62.832 61.300 0.213 0.000 1.385 226 I CB -0.430 37.693 38.000 0.204 0.000 1.064 226 I HN 0.397 nan 8.210 nan 0.000 0.414 227 Y N 2.157 122.504 120.300 0.079 0.000 2.165 227 Y HA -0.378 4.172 4.550 -0.001 0.000 0.286 227 Y C 2.729 178.617 175.900 -0.020 0.000 1.155 227 Y CA 2.783 60.901 58.100 0.029 0.000 1.164 227 Y CB -0.387 38.087 38.460 0.022 0.000 0.978 227 Y HN 0.069 nan 8.280 nan 0.000 0.513 228 K N -0.294 120.153 120.400 0.079 0.000 2.097 228 K HA -0.116 4.203 4.320 -0.001 0.000 0.206 228 K C 2.173 178.758 176.600 -0.025 0.000 1.049 228 K CA 1.846 58.135 56.287 0.003 0.000 0.933 228 K CB -1.320 31.230 32.500 0.084 0.000 0.717 228 K HN 0.472 nan 8.250 nan 0.000 0.442 229 S N 0.179 115.929 115.700 0.082 0.000 2.355 229 S HA 0.002 4.472 4.470 -0.001 0.000 0.222 229 S C 1.989 176.695 174.600 0.177 0.000 1.031 229 S CA 1.102 59.427 58.200 0.209 0.000 0.993 229 S CB -0.222 63.207 63.200 0.381 0.000 0.859 229 S HN 0.503 nan 8.310 nan 0.000 0.453 230 I N 1.940 122.505 120.570 -0.009 0.000 2.676 230 I HA -0.122 4.048 4.170 -0.001 0.000 0.259 230 I C 1.794 177.502 176.117 -0.682 0.000 1.194 230 I CA 1.276 62.342 61.300 -0.390 0.000 1.473 230 I CB -0.031 37.734 38.000 -0.391 0.000 1.096 230 I HN 0.390 nan 8.210 nan 0.000 0.443 231 T N -2.938 111.182 114.554 -0.723 0.000 3.105 231 T HA 0.135 4.485 4.350 -0.001 0.000 0.253 231 T C 0.619 175.123 174.700 -0.327 0.000 1.047 231 T CA -0.414 61.115 62.100 -0.953 0.000 0.944 231 T CB -0.149 67.885 68.868 -1.390 0.000 1.016 231 T HN 0.159 nan 8.240 nan 0.000 0.544 232 E N 1.704 121.815 120.200 -0.149 0.000 2.442 232 E HA 0.063 4.412 4.350 -0.001 0.000 0.260 232 E C 1.230 177.838 176.600 0.014 0.000 1.148 232 E CA 0.093 56.504 56.400 0.020 0.000 0.976 232 E CB 0.589 30.389 29.700 0.167 0.000 0.967 232 E HN 0.435 nan 8.360 nan 0.000 0.454 233 E N 2.628 122.835 120.200 0.012 0.000 2.086 233 E HA -0.028 4.322 4.350 -0.001 0.000 0.190 233 E C -0.221 176.090 176.600 -0.482 0.000 0.975 233 E CA 0.187 56.450 56.400 -0.228 0.000 0.813 233 E CB 0.103 29.593 29.700 -0.350 0.000 0.768 233 E HN 0.476 nan 8.360 nan 0.000 0.457 234 W N 0.369 121.719 121.300 0.083 0.000 2.316 234 W HA 0.388 5.048 4.660 0.001 0.000 0.321 234 W C -0.427 176.208 176.519 0.194 0.000 1.203 234 W CA -0.605 56.810 57.345 0.116 0.000 1.214 234 W CB 0.384 29.886 29.460 0.070 0.000 1.169 234 W HN -0.039 nan 8.180 nan 0.000 0.561 235 F N 2.551 122.630 119.950 0.214 0.000 2.574 235 F HA 0.217 4.745 4.527 0.000 0.000 0.313 235 F C -1.277 174.588 175.800 0.107 0.000 1.130 235 F CA -0.702 57.368 58.000 0.116 0.000 0.936 235 F CB 1.563 40.582 39.000 0.031 0.000 1.219 235 F HN 0.150 nan 8.300 nan 0.000 0.445 236 D N 7.566 127.600 120.400 -0.611 0.000 2.696 236 D HA 0.403 5.043 4.640 -0.001 0.000 0.251 236 D C -2.228 173.580 176.300 -0.820 0.000 1.188 236 D CA -2.473 51.243 54.000 -0.473 0.000 0.876 236 D CB 2.807 43.495 40.800 -0.187 0.000 1.334 236 D HN 0.181 nan 8.370 nan 0.000 0.540 237 P HA -0.093 nan 4.420 nan 0.000 0.219 237 P C 0.855 178.129 177.300 -0.044 0.000 1.150 237 P CA 0.769 63.685 63.100 -0.307 0.000 0.814 237 P CB 0.515 32.232 31.700 0.028 0.000 0.787 238 E N 0.004 120.169 120.200 -0.057 0.000 2.265 238 E HA -0.202 4.147 4.350 -0.001 0.000 0.196 238 E C 2.047 178.644 176.600 -0.005 0.000 0.996 238 E CA 1.140 57.537 56.400 -0.005 0.000 0.832 238 E CB -0.051 29.638 29.700 -0.019 0.000 0.756 238 E HN 0.402 nan 8.360 nan 0.000 0.491 239 Q N -0.212 119.559 119.800 -0.048 0.000 2.304 239 Q HA -0.043 4.296 4.340 -0.001 0.000 0.204 239 Q C 1.905 177.903 176.000 -0.004 0.000 0.936 239 Q CA 0.378 56.157 55.803 -0.039 0.000 0.878 239 Q CB -0.630 28.067 28.738 -0.068 0.000 0.983 239 Q HN 0.107 nan 8.270 nan 0.000 0.516 240 F N 1.391 121.237 119.950 -0.173 0.000 2.050 240 F HA -0.348 4.179 4.527 -0.000 0.000 0.294 240 F C 1.537 177.339 175.800 0.003 0.000 1.113 240 F CA 2.452 60.412 58.000 -0.067 0.000 1.225 240 F CB -0.520 38.436 39.000 -0.073 0.000 0.953 240 F HN 0.200 nan 8.300 nan 0.000 0.501 241 L N -0.457 120.775 121.223 0.014 0.000 2.141 241 L HA -0.040 4.300 4.340 -0.001 0.000 0.209 241 L C 1.866 178.689 176.870 -0.078 0.000 1.094 241 L CA 0.358 55.157 54.840 -0.068 0.000 0.763 241 L CB -1.262 40.879 42.059 0.137 0.000 0.908 241 L HN 0.323 nan 8.230 nan 0.000 0.437 248 T N -0.769 113.763 114.554 -0.036 0.000 2.906 248 T HA 0.638 4.987 4.350 -0.001 0.000 0.295 248 T C 0.562 175.212 174.700 -0.083 0.000 1.061 248 T CA 0.021 62.105 62.100 -0.026 0.000 1.000 248 T CB 2.180 71.058 68.868 0.015 0.000 1.103 248 T HN 0.119 nan 8.240 nan 0.000 0.486 249 E N 0.285 120.452 120.200 -0.054 0.000 2.070 249 E HA -0.333 4.017 4.350 -0.001 0.000 0.197 249 E C 1.681 178.233 176.600 -0.081 0.000 1.004 249 E CA 1.982 58.330 56.400 -0.087 0.000 0.805 249 E CB -0.282 29.403 29.700 -0.025 0.000 0.744 249 E HN 0.874 nan 8.360 nan 0.000 0.451 250 H N 0.456 119.478 119.070 -0.080 0.000 2.352 250 H HA -0.067 4.489 4.556 -0.001 0.000 0.299 250 H C 1.891 177.171 175.328 -0.080 0.000 1.097 250 H CA 2.209 58.216 56.048 -0.067 0.000 1.311 250 H CB 0.128 29.864 29.762 -0.044 0.000 1.377 250 H HN 0.048 nan 8.280 nan 0.000 0.504 251 K N -0.361 119.889 120.400 -0.249 0.000 2.026 251 K HA -0.106 4.214 4.320 -0.001 0.000 0.208 251 K C 2.254 178.676 176.600 -0.296 0.000 1.048 251 K CA 1.527 57.648 56.287 -0.276 0.000 0.929 251 K CB -0.076 32.346 32.500 -0.130 0.000 0.713 251 K HN 0.131 nan 8.250 nan 0.000 0.439 252 V N 1.869 121.590 119.914 -0.322 0.000 2.295 252 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 252 V C 2.273 178.206 176.094 -0.269 0.000 1.049 252 V CA 1.613 63.681 62.300 -0.386 0.000 1.024 252 V CB -0.471 30.910 31.823 -0.737 0.000 0.648 252 V HN 0.312 nan 8.190 nan 0.000 0.447 253 L N 0.021 121.095 121.223 -0.247 0.000 2.046 253 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 253 L C 2.428 179.195 176.870 -0.172 0.000 1.077 253 L CA 2.292 57.032 54.840 -0.166 0.000 0.747 253 L CB -0.522 41.472 42.059 -0.109 0.000 0.896 253 L HN 0.454 nan 8.230 nan 0.000 0.432 254 D N -0.156 120.053 120.400 -0.318 0.000 2.123 254 D HA -0.239 4.401 4.640 -0.001 0.000 0.196 254 D C 2.322 178.541 176.300 -0.135 0.000 0.992 254 D CA 0.982 54.822 54.000 -0.267 0.000 0.833 254 D CB 0.011 40.529 40.800 -0.470 0.000 0.954 254 D HN 0.181 nan 8.370 nan 0.000 0.455 255 L N 0.308 121.454 121.223 -0.128 0.000 1.989 255 L HA -0.216 4.124 4.340 -0.001 0.000 0.211 255 L C 2.404 179.278 176.870 0.007 0.000 1.071 255 L CA 1.674 56.493 54.840 -0.035 0.000 0.749 255 L CB -0.470 41.576 42.059 -0.022 0.000 0.890 255 L HN 0.124 nan 8.230 nan 0.000 0.431 256 K N -0.125 120.269 120.400 -0.011 0.000 2.009 256 K HA -0.239 4.080 4.320 -0.001 0.000 0.210 256 K C 1.823 178.432 176.600 0.016 0.000 1.049 256 K CA 1.978 58.273 56.287 0.014 0.000 0.929 256 K CB -0.047 32.453 32.500 -0.001 0.000 0.714 256 K HN 0.351 nan 8.250 nan 0.000 0.440 257 N N 0.835 119.535 118.700 0.001 0.000 2.069 257 N HA -0.168 4.572 4.740 -0.001 0.000 0.191 257 N C 1.855 177.375 175.510 0.016 0.000 1.031 257 N CA 1.413 54.476 53.050 0.022 0.000 0.852 257 N CB -0.282 38.214 38.487 0.014 0.000 1.018 257 N HN 0.244 nan 8.380 nan 0.000 0.423 258 R N 0.426 120.922 120.500 -0.006 0.000 2.081 258 R HA 0.082 4.422 4.340 -0.001 0.000 0.235 258 R C 2.324 178.606 176.300 -0.031 0.000 1.131 258 R CA 0.828 56.915 56.100 -0.022 0.000 0.960 258 R CB -0.230 30.063 30.300 -0.011 0.000 0.856 258 R HN 0.252 nan 8.270 nan 0.000 0.436 259 I N 0.569 121.143 120.570 0.008 0.000 2.252 259 I HA -0.230 3.940 4.170 -0.001 0.000 0.245 259 I C 1.969 178.082 176.117 -0.007 0.000 1.102 259 I CA 1.351 62.657 61.300 0.011 0.000 1.385 259 I CB -0.284 37.759 38.000 0.072 0.000 1.064 259 I HN 0.242 nan 8.210 nan 0.000 0.414 260 E N 1.008 121.220 120.200 0.020 0.000 2.110 260 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 260 E C 2.339 178.969 176.600 0.049 0.000 0.988 260 E CA 1.243 57.664 56.400 0.035 0.000 0.804 260 E CB -0.128 29.597 29.700 0.041 0.000 0.745 260 E HN 0.503 nan 8.360 nan 0.000 0.458 261 A N 0.948 123.795 122.820 0.044 0.000 1.933 261 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 261 A C 2.337 179.820 177.584 -0.168 0.000 1.175 261 A CA 1.540 53.580 52.037 0.004 0.000 0.628 261 A CB -0.354 18.605 19.000 -0.070 0.000 0.814 261 A HN 0.114 nan 8.150 nan 0.000 0.444 262 S N -0.288 115.225 115.700 -0.312 0.000 2.356 262 S HA -0.139 4.331 4.470 -0.001 0.000 0.223 262 S C 1.903 176.093 174.600 -0.683 0.000 1.032 262 S CA 1.390 59.135 58.200 -0.759 0.000 1.005 262 S CB -0.589 62.017 63.200 -0.989 0.000 0.867 262 S HN 0.340 nan 8.310 nan 0.000 0.449 263 V N 1.737 121.525 119.914 -0.209 0.000 2.252 263 V HA -0.192 3.927 4.120 -0.001 0.000 0.249 263 V C 2.353 178.497 176.094 0.083 0.000 1.056 263 V CA 1.738 64.095 62.300 0.095 0.000 1.022 263 V CB -0.827 31.065 31.823 0.114 0.000 0.641 263 V HN 0.353 nan 8.190 nan 0.000 0.445 264 V N -0.421 119.514 119.914 0.035 0.000 2.343 264 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 264 V C 2.164 178.281 176.094 0.038 0.000 1.051 264 V CA 2.169 64.510 62.300 0.069 0.000 1.036 264 V CB -0.522 31.397 31.823 0.160 0.000 0.654 264 V HN 0.439 nan 8.190 nan 0.000 0.451 265 I N -1.261 119.271 120.570 -0.063 0.000 2.163 265 I HA -0.271 3.899 4.170 -0.001 0.000 0.243 265 I C 2.445 178.591 176.117 0.047 0.000 1.085 265 I CA 1.860 63.105 61.300 -0.090 0.000 1.347 265 I CB -0.375 37.472 38.000 -0.254 0.000 1.044 265 I HN 0.376 nan 8.210 nan 0.000 0.408 266 W N 1.207 122.541 121.300 0.056 0.000 2.388 266 W HA -0.109 4.550 4.660 -0.002 0.000 0.294 266 W C 2.525 179.064 176.519 0.033 0.000 1.212 266 W CA 0.896 58.275 57.345 0.056 0.000 1.271 266 W CB -0.785 28.721 29.460 0.077 0.000 1.126 266 W HN 0.115 nan 8.180 nan 0.000 0.535 267 K N -0.175 120.374 120.400 0.248 0.000 2.228 267 K HA -0.066 4.253 4.320 -0.001 0.000 0.202 267 K C 2.489 179.149 176.600 0.100 0.000 1.051 267 K CA 1.591 57.966 56.287 0.147 0.000 0.960 267 K CB -0.092 32.478 32.500 0.117 0.000 0.743 267 K HN -0.029 nan 8.250 nan 0.000 0.458 268 R N 1.374 121.930 120.500 0.094 0.000 2.276 268 R HA 0.093 4.433 4.340 -0.001 0.000 0.196 268 R C 1.327 177.665 176.300 0.062 0.000 0.961 268 R CA 1.242 57.381 56.100 0.064 0.000 1.024 268 R CB -1.084 29.245 30.300 0.049 0.000 0.940 268 R HN 0.253 nan 8.270 nan 0.000 0.480 285 L N 2.384 123.522 121.223 -0.141 0.000 2.068 285 L HA 0.151 4.491 4.340 -0.001 0.000 0.204 285 L C 2.936 179.675 176.870 -0.218 0.000 1.076 285 L CA 2.354 57.105 54.840 -0.149 0.000 0.753 285 L CB -1.143 40.857 42.059 -0.098 0.000 0.910 285 L HN 1.067 nan 8.230 nan 0.000 0.439 286 E N 0.586 120.658 120.200 -0.214 0.000 2.086 286 E HA -0.360 3.990 4.350 -0.001 0.000 0.200 286 E C 2.063 178.415 176.600 -0.413 0.000 1.012 286 E CA 2.123 58.370 56.400 -0.254 0.000 0.812 286 E CB -0.589 28.988 29.700 -0.205 0.000 0.743 286 E HN 0.397 nan 8.360 nan 0.000 0.453 287 K N -0.542 119.549 120.400 -0.515 0.000 2.001 287 K HA 0.030 4.350 4.320 -0.001 0.000 0.208 287 K C 2.449 178.218 176.600 -1.385 0.000 1.048 287 K CA 1.274 56.995 56.287 -0.943 0.000 0.932 287 K CB -0.095 31.936 32.500 -0.781 0.000 0.715 287 K HN 0.278 nan 8.250 nan 0.000 0.437 288 R N 0.477 120.448 120.500 -0.882 0.000 2.105 288 R HA -0.122 4.218 4.340 -0.001 0.000 0.239 288 R C 1.901 177.843 176.300 -0.597 0.000 1.135 288 R CA 1.325 56.962 56.100 -0.773 0.000 0.967 288 R CB -0.094 29.970 30.300 -0.393 0.000 0.861 288 R HN 0.272 nan 8.270 nan 0.000 0.442 289 E N 0.713 120.654 120.200 -0.431 0.000 2.072 289 E HA -0.181 4.168 4.350 -0.001 0.000 0.191 289 E C 2.092 178.513 176.600 -0.299 0.000 0.985 289 E CA 0.609 56.842 56.400 -0.278 0.000 0.801 289 E CB -0.201 29.378 29.700 -0.200 0.000 0.750 289 E HN 0.343 nan 8.360 nan 0.000 0.452 290 L N 0.337 121.307 121.223 -0.420 0.000 1.989 290 L HA -0.196 4.144 4.340 -0.001 0.000 0.211 290 L C 2.432 179.132 176.870 -0.282 0.000 1.071 290 L CA 1.396 56.025 54.840 -0.352 0.000 0.749 290 L CB -0.286 41.518 42.059 -0.426 0.000 0.890 290 L HN 0.043 nan 8.230 nan 0.000 0.431 291 F N 0.629 120.261 119.950 -0.530 0.000 2.126 291 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 291 F C 2.566 178.053 175.800 -0.522 0.000 1.096 291 F CA 1.128 58.690 58.000 -0.731 0.000 1.255 291 F CB -1.125 37.094 39.000 -1.301 0.000 0.997 291 F HN 0.182 nan 8.300 nan 0.000 0.479 292 E N -0.094 119.978 120.200 -0.213 0.000 2.085 292 E HA -0.261 4.089 4.350 -0.001 0.000 0.194 292 E C 2.106 178.735 176.600 0.048 0.000 0.994 292 E CA 1.529 57.988 56.400 0.099 0.000 0.801 292 E CB -0.196 29.558 29.700 0.089 0.000 0.743 292 E HN 0.389 nan 8.360 nan 0.000 0.453 293 E N 0.910 121.085 120.200 -0.042 0.000 2.072 293 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 293 E C 1.951 178.532 176.600 -0.030 0.000 0.985 293 E CA 1.102 57.484 56.400 -0.030 0.000 0.801 293 E CB 0.113 29.780 29.700 -0.055 0.000 0.750 293 E HN 0.076 nan 8.360 nan 0.000 0.452 294 R N 0.020 120.455 120.500 -0.108 0.000 2.073 294 R HA -0.080 4.260 4.340 -0.001 0.000 0.234 294 R C 2.467 178.703 176.300 -0.107 0.000 1.134 294 R CA 1.202 57.187 56.100 -0.192 0.000 0.952 294 R CB -0.504 29.405 30.300 -0.651 0.000 0.850 294 R HN 0.247 nan 8.270 nan 0.000 0.433 295 A N 1.260 124.052 122.820 -0.047 0.000 1.917 295 A HA -0.288 4.032 4.320 -0.001 0.000 0.219 295 A C 2.357 179.981 177.584 0.067 0.000 1.182 295 A CA 2.407 54.477 52.037 0.055 0.000 0.633 295 A CB -0.961 18.175 19.000 0.227 0.000 0.819 295 A HN 0.542 nan 8.150 nan 0.000 0.448 296 E N -0.670 119.570 120.200 0.067 0.000 2.047 296 E HA -0.171 4.179 4.350 -0.001 0.000 0.191 296 E C 2.191 178.830 176.600 0.064 0.000 0.987 296 E CA 2.324 58.762 56.400 0.063 0.000 0.799 296 E CB -1.834 27.898 29.700 0.052 0.000 0.752 296 E HN 0.976 nan 8.360 nan 0.000 0.449 297 T N -0.631 113.964 114.554 0.068 0.000 2.759 297 T HA -0.124 4.225 4.350 -0.001 0.000 0.269 297 T C 2.154 176.917 174.700 0.105 0.000 1.042 297 T CA 1.492 63.644 62.100 0.087 0.000 1.140 297 T CB -0.533 68.401 68.868 0.111 0.000 0.864 297 T HN 0.427 nan 8.240 nan 0.000 0.455 298 I N 0.925 121.564 120.570 0.115 0.000 2.226 298 I HA -0.070 4.099 4.170 -0.001 0.000 0.245 298 I C 2.599 178.798 176.117 0.138 0.000 1.100 298 I CA 1.182 62.567 61.300 0.143 0.000 1.374 298 I CB -0.428 37.641 38.000 0.115 0.000 1.057 298 I HN 0.228 nan 8.210 nan 0.000 0.413 299 L N -0.177 121.110 121.223 0.106 0.000 2.093 299 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 299 L C 2.578 179.498 176.870 0.083 0.000 1.085 299 L CA 0.851 55.747 54.840 0.093 0.000 0.755 299 L CB -0.578 41.524 42.059 0.071 0.000 0.904 299 L HN 0.105 nan 8.230 nan 0.000 0.435 300 V N 0.119 120.076 119.914 0.072 0.000 2.343 300 V HA -0.278 3.842 4.120 -0.001 0.000 0.247 300 V C 2.417 178.548 176.094 0.062 0.000 1.051 300 V CA 1.509 63.844 62.300 0.058 0.000 1.036 300 V CB -0.351 31.500 31.823 0.048 0.000 0.654 300 V HN 0.354 nan 8.190 nan 0.000 0.451 301 L N -0.776 120.495 121.223 0.079 0.000 2.083 301 L HA -0.177 4.163 4.340 -0.001 0.000 0.209 301 L C 2.415 179.340 176.870 0.092 0.000 1.083 301 L CA 1.493 56.378 54.840 0.075 0.000 0.752 301 L CB -0.498 41.620 42.059 0.098 0.000 0.899 301 L HN 0.328 nan 8.230 nan 0.000 0.433 302 L N -0.434 120.882 121.223 0.155 0.000 2.056 302 L HA -0.211 4.129 4.340 -0.001 0.000 0.207 302 L C 2.670 179.662 176.870 0.203 0.000 1.078 302 L CA 1.264 56.260 54.840 0.259 0.000 0.749 302 L CB -0.500 41.701 42.059 0.237 0.000 0.901 302 L HN 0.237 nan 8.230 nan 0.000 0.433 303 K N 0.252 120.717 120.400 0.108 0.000 2.103 303 K HA -0.247 4.072 4.320 -0.001 0.000 0.207 303 K C 2.082 178.697 176.600 0.025 0.000 1.048 303 K CA 1.930 58.254 56.287 0.060 0.000 0.930 303 K CB -0.154 32.369 32.500 0.037 0.000 0.716 303 K HN 0.563 nan 8.250 nan 0.000 0.444 304 Q N 0.348 120.152 119.800 0.006 0.000 2.302 304 Q HA -0.017 4.322 4.340 -0.001 0.000 0.202 304 Q C 1.430 177.364 176.000 -0.109 0.000 0.936 304 Q CA 0.791 56.574 55.803 -0.033 0.000 0.886 304 Q CB 0.066 28.790 28.738 -0.024 0.000 0.986 304 Q HN 0.142 nan 8.270 nan 0.000 0.487 305 K N 0.009 120.289 120.400 -0.200 0.000 2.186 305 K HA 0.078 4.397 4.320 -0.001 0.000 0.202 305 K C -0.342 175.783 176.600 -0.792 0.000 1.052 305 K CA 0.615 56.572 56.287 -0.549 0.000 0.965 305 K CB 0.404 32.434 32.500 -0.784 0.000 0.746 305 K HN 0.125 nan 8.250 nan 0.000 0.457 306 F N 0.436 120.379 119.950 -0.011 0.000 2.622 306 F HA 0.281 4.808 4.527 -0.001 0.000 0.338 306 F C -2.216 173.512 175.800 -0.119 0.000 1.334 306 F CA -2.293 55.680 58.000 -0.045 0.000 1.179 306 F CB 1.360 40.337 39.000 -0.039 0.000 1.471 306 F HN -0.145 nan 8.300 nan 0.000 0.576 307 P HA -0.009 nan 4.420 nan 0.000 0.230 307 P C 1.582 178.559 177.300 -0.539 0.000 1.158 307 P CA 0.821 63.814 63.100 -0.177 0.000 0.769 307 P CB 0.389 32.062 31.700 -0.046 0.000 0.807 308 G N -0.944 107.405 108.800 -0.752 0.000 3.088 308 G HA2 0.074 4.034 3.960 -0.001 0.000 0.217 308 G HA3 0.074 4.034 3.960 -0.001 0.000 0.217 308 G C 0.212 174.917 174.900 -0.325 0.000 1.159 308 G CA -0.104 44.411 45.100 -0.974 0.000 0.760 308 G HN 0.165 nan 8.290 nan 0.000 0.550 309 L N 2.071 123.197 121.223 -0.162 0.000 2.540 309 L HA 0.293 4.633 4.340 -0.001 0.000 0.276 309 L C -1.673 175.152 176.870 -0.075 0.000 1.212 309 L CA -1.525 53.270 54.840 -0.076 0.000 0.893 309 L CB 0.460 42.503 42.059 -0.026 0.000 1.138 309 L HN -0.050 nan 8.230 nan 0.000 0.491 310 P HA 0.080 nan 4.420 nan 0.000 0.271 310 P C -1.060 176.228 177.300 -0.020 0.000 1.244 310 P CA -0.397 62.687 63.100 -0.027 0.000 0.793 310 P CB 0.307 32.001 31.700 -0.009 0.000 0.984 311 Q N -0.049 119.747 119.800 -0.006 0.000 2.395 311 Q HA 0.217 4.557 4.340 -0.001 0.000 0.271 311 Q C 0.570 176.572 176.000 0.003 0.000 1.026 311 Q CA -0.048 55.755 55.803 -0.001 0.000 0.900 311 Q CB 0.173 28.916 28.738 0.009 0.000 1.266 311 Q HN 0.517 nan 8.270 nan 0.000 0.430 312 S N 0.117 115.818 115.700 0.002 0.000 2.624 312 S HA 0.085 4.555 4.470 -0.001 0.000 0.263 312 S C 1.051 175.665 174.600 0.022 0.000 1.287 312 S CA -0.193 58.013 58.200 0.010 0.000 0.990 312 S CB 1.254 64.457 63.200 0.006 0.000 0.950 312 S HN 0.708 nan 8.310 nan 0.000 0.561 313 S N 0.671 116.400 115.700 0.049 0.000 2.423 313 S HA -0.121 4.349 4.470 -0.001 0.000 0.231 313 S C 1.651 176.297 174.600 0.076 0.000 1.014 313 S CA 0.813 59.060 58.200 0.080 0.000 0.965 313 S CB -0.802 62.465 63.200 0.112 0.000 0.785 313 S HN 0.674 nan 8.310 nan 0.000 0.495 314 L N 2.545 123.776 121.223 0.013 0.000 2.056 314 L HA 0.005 4.345 4.340 -0.001 0.000 0.207 314 L C 1.614 178.385 176.870 -0.166 0.000 1.078 314 L CA 1.864 56.554 54.840 -0.249 0.000 0.749 314 L CB -1.080 40.736 42.059 -0.406 0.000 0.901 314 L HN 0.051 nan 8.230 nan 0.000 0.433 315 D N 0.077 120.431 120.400 -0.075 0.000 2.103 315 D HA -0.239 4.401 4.640 -0.001 0.000 0.190 315 D C 2.298 178.592 176.300 -0.010 0.000 0.997 315 D CA 2.261 56.239 54.000 -0.036 0.000 0.833 315 D CB -0.273 40.520 40.800 -0.012 0.000 0.961 315 D HN 0.436 nan 8.370 nan 0.000 0.447 316 I N 0.505 121.080 120.570 0.008 0.000 2.226 316 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 316 I C 2.568 178.709 176.117 0.041 0.000 1.100 316 I CA 0.901 62.219 61.300 0.031 0.000 1.374 316 I CB -0.225 37.798 38.000 0.039 0.000 1.057 316 I HN -0.057 nan 8.210 nan 0.000 0.413 317 S N 0.718 116.436 115.700 0.030 0.000 2.359 317 S HA -0.238 4.231 4.470 -0.001 0.000 0.224 317 S C 2.073 176.702 174.600 0.049 0.000 1.035 317 S CA 1.635 59.857 58.200 0.037 0.000 1.018 317 S CB -0.117 63.103 63.200 0.032 0.000 0.876 317 S HN 0.309 nan 8.310 nan 0.000 0.448 318 K N 0.277 120.680 120.400 0.004 0.000 2.063 318 K HA -0.048 4.271 4.320 -0.001 0.000 0.208 318 K C 2.006 178.679 176.600 0.121 0.000 1.048 318 K CA 1.813 58.140 56.287 0.067 0.000 0.928 318 K CB -0.333 32.170 32.500 0.005 0.000 0.713 318 K HN 0.428 nan 8.250 nan 0.000 0.442 319 I N 1.031 121.647 120.570 0.077 0.000 2.252 319 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 319 I C 2.430 178.600 176.117 0.089 0.000 1.102 319 I CA 1.063 62.407 61.300 0.073 0.000 1.385 319 I CB -0.146 37.887 38.000 0.055 0.000 1.064 319 I HN 0.182 nan 8.210 nan 0.000 0.414 320 Q N -0.315 119.551 119.800 0.108 0.000 2.170 320 Q HA -0.193 4.147 4.340 -0.001 0.000 0.203 320 Q C 2.017 178.111 176.000 0.158 0.000 0.976 320 Q CA 1.657 57.528 55.803 0.115 0.000 0.858 320 Q CB -0.226 28.579 28.738 0.112 0.000 0.907 320 Q HN 0.554 nan 8.270 nan 0.000 0.433 321 F N 0.857 120.815 119.950 0.013 0.000 2.656 321 F HA 0.161 4.688 4.527 -0.001 0.000 0.291 321 F C 0.576 176.382 175.800 0.009 0.000 1.122 321 F CA -0.474 57.533 58.000 0.013 0.000 1.427 321 F CB 0.220 39.228 39.000 0.014 0.000 1.125 321 F HN -0.082 nan 8.300 nan 0.000 0.583 322 N N 1.743 120.439 118.700 -0.006 0.000 2.447 322 N HA -0.016 4.724 4.740 -0.001 0.000 0.263 322 N C 0.429 175.846 175.510 -0.156 0.000 1.226 322 N CA 0.395 53.385 53.050 -0.100 0.000 0.906 322 N CB 0.529 39.020 38.487 0.008 0.000 1.060 322 N HN 0.067 nan 8.380 nan 0.000 0.468 323 K N 1.376 121.651 120.400 -0.209 0.000 2.355 323 K HA 0.059 4.379 4.320 -0.001 0.000 0.198 323 K C -0.342 176.203 176.600 -0.092 0.000 1.039 323 K CA -0.014 56.180 56.287 -0.155 0.000 1.075 323 K CB 0.075 32.459 32.500 -0.194 0.000 0.870 323 K HN 0.607 nan 8.250 nan 0.000 0.540 324 D N 2.008 122.364 120.400 -0.074 0.000 2.338 324 D HA 0.010 4.650 4.640 -0.001 0.000 0.255 324 D C 1.147 177.433 176.300 -0.023 0.000 1.237 324 D CA 0.014 53.988 54.000 -0.043 0.000 0.883 324 D CB 1.305 42.088 40.800 -0.029 0.000 1.087 324 D HN -0.264 nan 8.370 nan 0.000 0.485 325 V N 4.664 124.565 119.914 -0.021 0.000 2.343 325 V HA -0.179 3.941 4.120 -0.001 0.000 0.247 325 V C 2.451 178.549 176.094 0.007 0.000 1.051 325 V CA 2.171 64.467 62.300 -0.006 0.000 1.036 325 V CB -0.566 31.251 31.823 -0.010 0.000 0.654 325 V HN 0.743 nan 8.190 nan 0.000 0.451 326 G N -1.073 107.729 108.800 0.004 0.000 2.433 326 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.216 326 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.216 326 G C 1.491 176.405 174.900 0.023 0.000 1.186 326 G CA 0.809 45.917 45.100 0.013 0.000 0.779 326 G HN 0.538 nan 8.290 nan 0.000 0.543 327 Q N 0.220 120.030 119.800 0.017 0.000 2.124 327 Q HA -0.010 4.329 4.340 -0.001 0.000 0.202 327 Q C 3.025 179.045 176.000 0.034 0.000 0.977 327 Q CA 1.122 56.940 55.803 0.025 0.000 0.850 327 Q CB -0.285 28.463 28.738 0.018 0.000 0.901 327 Q HN 0.476 nan 8.270 nan 0.000 0.429 328 A N 0.415 123.252 122.820 0.028 0.000 1.883 328 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 328 A C 2.328 179.944 177.584 0.054 0.000 1.186 328 A CA 1.600 53.659 52.037 0.037 0.000 0.624 328 A CB -0.749 18.266 19.000 0.026 0.000 0.822 328 A HN 0.224 nan 8.150 nan 0.000 0.444 329 V N -0.105 119.840 119.914 0.051 0.000 2.379 329 V HA -0.201 3.919 4.120 -0.001 0.000 0.245 329 V C 2.558 178.715 176.094 0.105 0.000 1.044 329 V CA 1.704 64.041 62.300 0.061 0.000 1.036 329 V CB -0.679 31.164 31.823 0.034 0.000 0.664 329 V HN 0.558 nan 8.190 nan 0.000 0.453 330 L N -0.111 121.167 121.223 0.093 0.000 2.012 330 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 330 L C 2.783 179.716 176.870 0.105 0.000 1.073 330 L CA 1.902 56.806 54.840 0.108 0.000 0.748 330 L CB -0.589 41.512 42.059 0.069 0.000 0.891 330 L HN 0.390 nan 8.230 nan 0.000 0.431 331 E N -0.339 119.910 120.200 0.080 0.000 2.047 331 E HA -0.212 4.138 4.350 -0.001 0.000 0.191 331 E C 2.286 178.938 176.600 0.086 0.000 0.987 331 E CA 1.642 58.083 56.400 0.067 0.000 0.799 331 E CB 0.038 29.769 29.700 0.052 0.000 0.752 331 E HN 0.278 nan 8.360 nan 0.000 0.449 332 S N -0.726 115.039 115.700 0.108 0.000 2.355 332 S HA -0.153 4.317 4.470 -0.001 0.000 0.222 332 S C 1.939 176.657 174.600 0.196 0.000 1.031 332 S CA 1.005 59.283 58.200 0.130 0.000 0.993 332 S CB -0.453 62.820 63.200 0.123 0.000 0.859 332 S HN 0.407 nan 8.310 nan 0.000 0.453 333 Y N 2.766 123.102 120.300 0.061 0.000 2.200 333 Y HA -0.079 4.470 4.550 -0.001 0.000 0.290 333 Y C 2.802 178.743 175.900 0.069 0.000 1.137 333 Y CA 1.576 59.720 58.100 0.074 0.000 1.163 333 Y CB -1.100 37.388 38.460 0.047 0.000 0.988 333 Y HN 0.462 nan 8.280 nan 0.000 0.518 334 S N 0.091 115.825 115.700 0.058 0.000 2.382 334 S HA -0.251 4.219 4.470 -0.001 0.000 0.228 334 S C 2.241 176.827 174.600 -0.022 0.000 1.027 334 S CA 1.308 59.482 58.200 -0.042 0.000 0.991 334 S CB -0.670 62.528 63.200 -0.004 0.000 0.823 334 S HN 0.553 nan 8.310 nan 0.000 0.469 335 R N 1.448 121.964 120.500 0.027 0.000 2.066 335 R HA -0.064 4.276 4.340 -0.001 0.000 0.232 335 R C 2.430 178.742 176.300 0.020 0.000 1.131 335 R CA 1.733 57.847 56.100 0.024 0.000 0.955 335 R CB -0.638 29.687 30.300 0.042 0.000 0.851 335 R HN 0.648 nan 8.270 nan 0.000 0.432 336 I N -0.906 119.696 120.570 0.054 0.000 2.394 336 I HA -0.131 4.039 4.170 -0.001 0.000 0.251 336 I C 1.733 177.827 176.117 -0.039 0.000 1.136 336 I CA 1.423 62.750 61.300 0.044 0.000 1.425 336 I CB -0.273 37.821 38.000 0.157 0.000 1.079 336 I HN 0.128 nan 8.210 nan 0.000 0.425 337 L N 0.287 121.473 121.223 -0.062 0.000 2.072 337 L HA -0.067 4.273 4.340 -0.001 0.000 0.205 337 L C 2.777 179.595 176.870 -0.087 0.000 1.079 337 L CA 1.269 56.037 54.840 -0.119 0.000 0.752 337 L CB -0.849 41.087 42.059 -0.205 0.000 0.906 337 L HN 0.356 nan 8.230 nan 0.000 0.436 338 E N 0.693 120.860 120.200 -0.056 0.000 2.038 338 E HA -0.236 4.114 4.350 -0.001 0.000 0.195 338 E C 2.250 178.856 176.600 0.010 0.000 1.000 338 E CA 2.088 58.475 56.400 -0.021 0.000 0.803 338 E CB 0.038 29.727 29.700 -0.018 0.000 0.750 338 E HN 0.523 nan 8.360 nan 0.000 0.448 339 S N 0.630 116.329 115.700 -0.000 0.000 2.387 339 S HA -0.076 4.394 4.470 -0.001 0.000 0.226 339 S C 2.183 176.801 174.600 0.029 0.000 1.026 339 S CA 0.420 58.648 58.200 0.046 0.000 0.972 339 S CB -0.358 62.856 63.200 0.024 0.000 0.814 339 S HN 0.173 nan 8.310 nan 0.000 0.477 340 L N 2.195 123.360 121.223 -0.097 0.000 2.012 340 L HA -0.020 4.319 4.340 -0.001 0.000 0.210 340 L C 2.976 179.774 176.870 -0.120 0.000 1.073 340 L CA 2.140 56.853 54.840 -0.210 0.000 0.748 340 L CB -1.902 39.892 42.059 -0.442 0.000 0.891 340 L HN 0.470 nan 8.230 nan 0.000 0.431 341 A N -1.224 121.554 122.820 -0.069 0.000 1.877 341 A HA -0.316 4.004 4.320 -0.001 0.000 0.216 341 A C 2.237 179.830 177.584 0.015 0.000 1.186 341 A CA 1.755 53.775 52.037 -0.028 0.000 0.620 341 A CB -1.110 17.881 19.000 -0.014 0.000 0.822 341 A HN 0.528 nan 8.150 nan 0.000 0.443 342 Y N 1.610 121.879 120.300 -0.052 0.000 2.128 342 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 342 Y C 2.585 178.469 175.900 -0.028 0.000 1.154 342 Y CA 2.476 60.557 58.100 -0.032 0.000 1.149 342 Y CB -0.811 37.637 38.460 -0.021 0.000 0.976 342 Y HN 0.328 nan 8.280 nan 0.000 0.505 343 T N 0.425 114.906 114.554 -0.121 0.000 2.708 343 T HA -0.089 4.261 4.350 -0.001 0.000 0.266 343 T C 1.132 175.719 174.700 -0.188 0.000 1.037 343 T CA 1.071 63.053 62.100 -0.197 0.000 1.146 343 T CB -0.853 67.979 68.868 -0.060 0.000 0.865 343 T HN 0.048 nan 8.240 nan 0.000 0.435 347 R N 1.519 121.923 120.500 -0.160 0.000 2.115 347 R HA 0.361 4.701 4.340 -0.001 0.000 0.230 347 R C 1.963 178.204 176.300 -0.099 0.000 1.111 347 R CA 1.652 57.682 56.100 -0.116 0.000 0.976 347 R CB -1.537 28.697 30.300 -0.111 0.000 0.870 347 R HN 0.670 nan 8.270 nan 0.000 0.445 348 I N 0.311 120.836 120.570 -0.076 0.000 2.353 348 I HA -0.181 3.988 4.170 -0.001 0.000 0.248 348 I C 2.360 178.454 176.117 -0.038 0.000 1.119 348 I CA 1.393 62.670 61.300 -0.038 0.000 1.417 348 I CB -0.214 37.801 38.000 0.025 0.000 1.078 348 I HN 0.424 nan 8.210 nan 0.000 0.421 349 E N 0.815 120.983 120.200 -0.053 0.000 2.153 349 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 349 E C 1.583 178.159 176.600 -0.040 0.000 0.988 349 E CA 1.235 57.608 56.400 -0.044 0.000 0.811 349 E CB 0.009 29.675 29.700 -0.055 0.000 0.746 349 E HN 0.458 nan 8.360 nan 0.000 0.466 350 D N 0.200 120.568 120.400 -0.052 0.000 2.084 350 D HA -0.157 4.483 4.640 -0.001 0.000 0.196 350 D C 2.179 178.456 176.300 -0.039 0.000 0.985 350 D CA 1.465 55.438 54.000 -0.045 0.000 0.826 350 D CB -0.595 40.173 40.800 -0.053 0.000 0.978 350 D HN 0.239 nan 8.370 nan 0.000 0.456 351 V N 1.278 121.164 119.914 -0.047 0.000 2.332 351 V HA -0.202 3.918 4.120 -0.001 0.000 0.248 351 V C 2.564 178.644 176.094 -0.022 0.000 1.055 351 V CA 1.709 63.985 62.300 -0.040 0.000 1.038 351 V CB -0.837 30.953 31.823 -0.056 0.000 0.651 351 V HN 0.068 nan 8.190 nan 0.000 0.450 352 L N -0.462 120.751 121.223 -0.016 0.000 2.141 352 L HA -0.145 4.194 4.340 -0.001 0.000 0.209 352 L C 2.934 179.799 176.870 -0.008 0.000 1.094 352 L CA 2.050 56.886 54.840 -0.006 0.000 0.763 352 L CB -0.848 41.211 42.059 0.000 0.000 0.908 352 L HN 0.690 nan 8.230 nan 0.000 0.437 353 Y N -0.446 119.846 120.300 -0.013 0.000 2.206 353 Y HA -0.135 4.414 4.550 -0.001 0.000 0.292 353 Y C 2.765 178.659 175.900 -0.011 0.000 1.123 353 Y CA 1.810 59.904 58.100 -0.011 0.000 1.142 353 Y CB -1.486 36.967 38.460 -0.012 0.000 1.006 353 Y HN 0.335 nan 8.280 nan 0.000 0.518 354 T N -0.568 113.977 114.554 -0.015 0.000 2.849 354 T HA -0.220 4.130 4.350 -0.001 0.000 0.270 354 T C 1.571 176.264 174.700 -0.011 0.000 1.066 354 T CA 2.068 64.160 62.100 -0.014 0.000 1.130 354 T CB -0.796 68.060 68.868 -0.020 0.000 0.864 354 T HN 0.582 nan 8.240 nan 0.000 0.481 355 D N 0.852 121.246 120.400 -0.010 0.000 2.097 355 D HA 0.074 4.714 4.640 -0.001 0.000 0.197 355 D C 1.553 177.851 176.300 -0.004 0.000 0.984 355 D CA 1.736 55.733 54.000 -0.005 0.000 0.826 355 D CB -0.503 40.295 40.800 -0.002 0.000 0.973 355 D HN 0.615 nan 8.370 nan 0.000 0.460 356 T N 0.000 114.552 114.554 -0.004 0.000 3.816 356 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 356 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 356 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 356 T HN 0.000 nan 8.240 nan 0.000 0.658