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 3fkd_1_A DATA FIRST_RESID 16 DATA SEQUENCE EIVNFSTTVW TDGDKDHLEK HLVENLNCIR HYPEPDAGTL RQXLAKRNSV DATA SEQUENCE DNNAILVTNG PTAAFYQIAQ AFRGSRSLIA IPSFAEYEDA CRXYEHEVCF DATA SEQUENCE YPSNEDIGEA DFSNXDFCWL CNPNNPDGRL LQRTEILRLL NDHPDTTFVL DATA SEQUENCE DQSYVSFTTE EVIRPADIKG RKNLVXVYSF SHAYGIPGLR IGYIVANKDF DATA SEQUENCE XKRVAAFSTP WAVNALAIEA AKFILIHPAQ FTLPIRKWQR NTVDFITALN DATA SEQUENCE RLDGVEVHPS GTTFFLLRLK KGTAAELKKY XLEEYNXLIR DASNFRGLDE DATA SEQUENCE SYVRITTQRP AQNQLFIKAL ETFLEK 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.620 176.600 0.033 0.000 1.382 16 E CA 0.000 56.409 56.400 0.015 0.000 0.976 16 E CB 0.000 29.707 29.700 0.012 0.000 0.812 17 I N 2.391 122.982 120.570 0.035 0.000 2.441 17 I HA 0.243 4.412 4.170 -0.002 0.000 0.287 17 I C -0.146 176.006 176.117 0.059 0.000 1.049 17 I CA -0.792 60.545 61.300 0.062 0.000 1.381 17 I CB 1.387 39.424 38.000 0.062 0.000 1.409 17 I HN -0.152 nan 8.210 nan 0.000 0.523 18 V N 6.322 126.299 119.914 0.105 0.000 2.432 18 V HA 0.189 4.308 4.120 -0.002 0.000 0.275 18 V C 0.212 176.334 176.094 0.047 0.000 1.043 18 V CA -0.569 61.761 62.300 0.050 0.000 0.925 18 V CB 1.180 33.080 31.823 0.129 0.000 0.985 18 V HN 0.614 nan 8.190 nan 0.000 0.466 19 N N 3.356 121.989 118.700 -0.111 0.000 2.437 19 N HA 0.407 5.146 4.740 -0.002 0.000 0.259 19 N C -0.243 175.172 175.510 -0.158 0.000 0.983 19 N CA -0.386 52.646 53.050 -0.031 0.000 0.937 19 N CB 0.946 39.430 38.487 -0.005 0.000 1.122 19 N HN 0.504 nan 8.380 nan 0.000 0.499 20 F N 0.282 120.309 119.950 0.128 0.000 2.682 20 F HA 0.121 4.646 4.527 -0.003 0.000 0.308 20 F C 2.042 177.895 175.800 0.088 0.000 1.093 20 F CA -0.150 57.920 58.000 0.117 0.000 1.244 20 F CB 0.449 39.527 39.000 0.131 0.000 1.052 20 F HN 0.505 nan 8.300 nan 0.000 0.573 21 S N -1.163 114.669 115.700 0.220 0.000 2.575 21 S HA 0.052 4.521 4.470 -0.002 0.000 0.215 21 S C 0.806 175.477 174.600 0.118 0.000 0.966 21 S CA 0.221 58.517 58.200 0.159 0.000 0.911 21 S CB -0.777 62.513 63.200 0.150 0.000 0.780 21 S HN 0.186 nan 8.310 nan 0.000 0.514 22 T N 0.111 114.739 114.554 0.124 0.000 2.895 22 T HA 0.512 4.861 4.350 -0.002 0.000 0.283 22 T C 0.526 175.326 174.700 0.167 0.000 1.014 22 T CA -0.065 62.116 62.100 0.134 0.000 1.037 22 T CB 1.547 70.497 68.868 0.136 0.000 1.006 22 T HN 0.191 nan 8.240 nan 0.000 0.468 23 T N -0.006 114.640 114.554 0.153 0.000 3.312 23 T HA 0.328 4.677 4.350 -0.002 0.000 0.251 23 T C 0.265 175.351 174.700 0.644 0.000 1.012 23 T CA -0.508 61.714 62.100 0.203 0.000 0.925 23 T CB -0.672 68.023 68.868 -0.289 0.000 1.049 23 T HN 0.479 nan 8.240 nan 0.000 0.583 24 V N 2.543 122.774 119.914 0.527 0.000 2.432 24 V HA 0.253 4.372 4.120 -0.002 0.000 0.275 24 V C 0.213 176.640 176.094 0.556 0.000 1.043 24 V CA -1.565 61.062 62.300 0.544 0.000 0.925 24 V CB 0.975 32.955 31.823 0.261 0.000 0.985 24 V HN 0.688 nan 8.190 nan 0.000 0.466 25 W N 5.010 126.567 121.300 0.427 0.000 2.655 25 W HA 0.044 4.703 4.660 -0.001 0.000 0.333 25 W C 0.215 176.709 176.519 -0.041 0.000 1.382 25 W CA -0.081 57.257 57.345 -0.013 0.000 1.398 25 W CB 0.897 30.233 29.460 -0.207 0.000 1.481 25 W HN 0.656 nan 8.180 nan 0.000 0.526 26 T N 3.833 117.910 114.554 -0.794 0.000 3.014 26 T HA -0.070 4.279 4.350 -0.002 0.000 0.250 26 T C 0.573 174.743 174.700 -0.884 0.000 1.060 26 T CA 0.601 62.316 62.100 -0.642 0.000 1.040 26 T CB 0.030 68.700 68.868 -0.329 0.000 0.971 26 T HN 0.327 nan 8.240 nan 0.000 0.497 27 D N 1.343 120.775 120.400 -1.614 0.000 2.325 27 D HA 0.248 4.887 4.640 -0.002 0.000 0.225 27 D C 1.026 176.902 176.300 -0.707 0.000 1.096 27 D CA -0.127 53.222 54.000 -1.086 0.000 0.844 27 D CB -0.094 40.110 40.800 -0.993 0.000 0.925 27 D HN 0.341 nan 8.370 nan 0.000 0.513 28 G N 0.051 108.440 108.800 -0.684 0.000 2.614 28 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.239 28 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.239 28 G C 0.001 174.922 174.900 0.035 0.000 1.240 28 G CA -0.376 44.737 45.100 0.022 0.000 0.842 28 G HN 0.017 nan 8.290 nan 0.000 0.584 29 D N -0.315 120.150 120.400 0.110 0.000 2.336 29 D HA 0.196 4.835 4.640 -0.002 0.000 0.249 29 D C 0.686 177.064 176.300 0.131 0.000 1.213 29 D CA 0.038 54.081 54.000 0.071 0.000 0.870 29 D CB 1.016 41.843 40.800 0.044 0.000 1.076 29 D HN 0.318 nan 8.370 nan 0.000 0.483 30 K N 2.206 122.673 120.400 0.112 0.000 2.438 30 K HA 0.089 4.408 4.320 -0.002 0.000 0.206 30 K C 0.773 177.421 176.600 0.079 0.000 1.081 30 K CA -0.308 56.080 56.287 0.168 0.000 1.053 30 K CB 0.880 33.448 32.500 0.114 0.000 0.908 30 K HN 0.252 nan 8.250 nan 0.000 0.556 31 D N 0.648 121.040 120.400 -0.013 0.000 2.123 31 D HA -0.164 4.475 4.640 -0.002 0.000 0.196 31 D C 1.363 177.514 176.300 -0.248 0.000 0.992 31 D CA 1.622 55.513 54.000 -0.180 0.000 0.833 31 D CB 0.023 40.629 40.800 -0.323 0.000 0.954 31 D HN 0.376 nan 8.370 nan 0.000 0.455 32 H N -0.236 118.871 119.070 0.062 0.000 2.403 32 H HA 0.042 4.597 4.556 -0.001 0.000 0.298 32 H C 1.906 177.240 175.328 0.010 0.000 1.059 32 H CA 0.349 56.442 56.048 0.074 0.000 1.363 32 H CB -0.113 29.722 29.762 0.121 0.000 1.410 32 H HN -0.002 nan 8.280 nan 0.000 0.528 33 L N 1.371 122.776 121.223 0.303 0.000 2.012 33 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 33 L C 1.746 178.560 176.870 -0.094 0.000 1.073 33 L CA 1.885 56.781 54.840 0.092 0.000 0.748 33 L CB -0.436 41.836 42.059 0.355 0.000 0.891 33 L HN 0.252 nan 8.230 nan 0.000 0.431 34 E N -0.711 119.473 120.200 -0.025 0.000 2.106 34 E HA -0.249 4.100 4.350 -0.002 0.000 0.192 34 E C 2.082 178.623 176.600 -0.097 0.000 0.984 34 E CA 0.971 57.336 56.400 -0.059 0.000 0.806 34 E CB -0.112 29.563 29.700 -0.042 0.000 0.750 34 E HN 0.280 nan 8.360 nan 0.000 0.458 35 K N 0.968 121.302 120.400 -0.110 0.000 2.063 35 K HA -0.242 4.078 4.320 -0.002 0.000 0.208 35 K C 1.879 178.405 176.600 -0.122 0.000 1.048 35 K CA 1.832 58.056 56.287 -0.105 0.000 0.928 35 K CB -0.585 31.860 32.500 -0.091 0.000 0.713 35 K HN 0.168 nan 8.250 nan 0.000 0.442 36 H N -0.096 118.788 119.070 -0.311 0.000 2.352 36 H HA -0.033 4.522 4.556 -0.002 0.000 0.299 36 H C 1.704 176.881 175.328 -0.252 0.000 1.097 36 H CA 2.359 58.167 56.048 -0.400 0.000 1.311 36 H CB -0.143 29.022 29.762 -0.995 0.000 1.377 36 H HN 0.191 nan 8.280 nan 0.000 0.504 37 L N -0.732 120.358 121.223 -0.223 0.000 2.141 37 L HA -0.128 4.211 4.340 -0.002 0.000 0.209 37 L C 2.425 179.190 176.870 -0.176 0.000 1.094 37 L CA 0.689 55.415 54.840 -0.190 0.000 0.763 37 L CB -0.273 41.722 42.059 -0.107 0.000 0.908 37 L HN 0.206 nan 8.230 nan 0.000 0.437 38 V N -0.201 119.621 119.914 -0.153 0.000 2.427 38 V HA -0.226 3.893 4.120 -0.002 0.000 0.248 38 V C 2.319 178.333 176.094 -0.132 0.000 1.051 38 V CA 1.628 63.857 62.300 -0.120 0.000 1.048 38 V CB -0.389 31.377 31.823 -0.095 0.000 0.666 38 V HN 0.446 nan 8.190 nan 0.000 0.456 39 E N 0.438 120.535 120.200 -0.171 0.000 2.106 39 E HA -0.115 4.234 4.350 -0.002 0.000 0.192 39 E C 1.097 177.588 176.600 -0.182 0.000 0.984 39 E CA 1.028 57.329 56.400 -0.164 0.000 0.806 39 E CB -0.091 29.509 29.700 -0.167 0.000 0.750 39 E HN 0.599 nan 8.360 nan 0.000 0.458 40 N N 0.816 119.361 118.700 -0.258 0.000 2.380 40 N HA 0.026 4.765 4.740 -0.002 0.000 0.255 40 N C 0.820 176.243 175.510 -0.146 0.000 1.158 40 N CA -0.006 52.922 53.050 -0.203 0.000 0.878 40 N CB 0.763 39.088 38.487 -0.270 0.000 1.138 40 N HN 0.057 nan 8.380 nan 0.000 0.509 41 L N 1.285 122.429 121.223 -0.131 0.000 2.191 41 L HA -0.042 4.297 4.340 -0.002 0.000 0.212 41 L C 1.513 178.314 176.870 -0.115 0.000 1.103 41 L CA 1.392 56.164 54.840 -0.113 0.000 0.769 41 L CB -0.406 41.593 42.059 -0.101 0.000 0.908 41 L HN 0.090 nan 8.230 nan 0.000 0.438 42 N N -0.793 117.841 118.700 -0.110 0.000 2.443 42 N HA -0.187 4.553 4.740 -0.002 0.000 0.184 42 N C 2.104 177.498 175.510 -0.195 0.000 1.037 42 N CA 1.326 54.292 53.050 -0.141 0.000 0.896 42 N CB -0.848 37.584 38.487 -0.090 0.000 0.959 42 N HN 0.683 nan 8.380 nan 0.000 0.442 43 C N 0.866 120.097 119.300 -0.115 0.000 2.401 43 C HA -0.051 4.408 4.460 -0.002 0.000 0.286 43 C C 2.441 177.343 174.990 -0.147 0.000 1.332 43 C CA -0.077 58.892 59.018 -0.082 0.000 1.795 43 C CB -1.729 25.990 27.740 -0.034 0.000 1.922 43 C HN 0.555 nan 8.230 nan 0.000 0.520 44 I N -0.615 119.851 120.570 -0.173 0.000 2.916 44 I HA -0.003 4.166 4.170 -0.002 0.000 0.267 44 I C 2.470 178.427 176.117 -0.266 0.000 1.263 44 I CA 1.128 62.318 61.300 -0.184 0.000 1.471 44 I CB -0.628 37.283 38.000 -0.148 0.000 1.089 44 I HN 0.226 nan 8.210 nan 0.000 0.468 45 R N -0.208 120.057 120.500 -0.392 0.000 2.276 45 R HA 0.216 4.555 4.340 -0.002 0.000 0.196 45 R C -0.317 175.648 176.300 -0.558 0.000 0.961 45 R CA 0.251 56.050 56.100 -0.501 0.000 1.024 45 R CB 0.037 29.962 30.300 -0.624 0.000 0.940 45 R HN 0.559 nan 8.270 nan 0.000 0.480 46 H N -1.825 117.169 119.070 -0.127 0.000 2.622 46 H HA 0.216 4.771 4.556 -0.001 0.000 0.363 46 H C -0.978 174.267 175.328 -0.138 0.000 1.151 46 H CA -1.153 54.837 56.048 -0.096 0.000 1.184 46 H CB 0.953 30.714 29.762 -0.002 0.000 1.643 46 H HN -0.119 nan 8.280 nan 0.000 0.531 47 Y N 2.077 122.397 120.300 0.033 0.000 2.890 47 Y HA -0.037 4.512 4.550 -0.002 0.000 0.341 47 Y C -1.711 174.252 175.900 0.105 0.000 1.269 47 Y CA -0.785 57.285 58.100 -0.049 0.000 1.517 47 Y CB -0.128 38.222 38.460 -0.183 0.000 1.314 47 Y HN 0.529 nan 8.280 nan 0.000 0.622 48 P HA 0.089 nan 4.420 nan 0.000 0.276 48 P C -1.056 176.455 177.300 0.352 0.000 1.261 48 P CA -0.660 62.596 63.100 0.260 0.000 0.800 48 P CB 0.529 32.358 31.700 0.214 0.000 1.066 49 E N 1.279 121.612 120.200 0.220 0.000 2.608 49 E HA -0.089 4.260 4.350 -0.002 0.000 0.259 49 E C -1.499 175.206 176.600 0.175 0.000 0.951 49 E CA -0.700 55.805 56.400 0.175 0.000 0.945 49 E CB -0.340 29.415 29.700 0.091 0.000 0.916 49 E HN 0.351 nan 8.360 nan 0.000 0.477 50 P HA -0.156 nan 4.420 nan 0.000 0.222 50 P C 0.633 177.825 177.300 -0.179 0.000 1.147 50 P CA 1.114 64.028 63.100 -0.309 0.000 0.790 50 P CB 0.283 31.657 31.700 -0.543 0.000 0.780 51 D N -1.333 119.024 120.400 -0.073 0.000 2.389 51 D HA 0.141 4.780 4.640 -0.002 0.000 0.206 51 D C 0.693 176.996 176.300 0.004 0.000 1.055 51 D CA 0.287 54.260 54.000 -0.045 0.000 0.856 51 D CB -0.449 40.327 40.800 -0.040 0.000 0.957 51 D HN -0.101 nan 8.370 nan 0.000 0.509 52 A N 0.008 122.847 122.820 0.032 0.000 2.624 52 A HA -0.173 4.146 4.320 -0.002 0.000 0.302 52 A C 1.756 179.350 177.584 0.017 0.000 1.504 52 A CA 1.214 53.273 52.037 0.036 0.000 0.804 52 A CB -2.060 16.962 19.000 0.037 0.000 1.020 52 A HN 0.385 nan 8.150 nan 0.000 0.444 53 G N -1.349 107.459 108.800 0.013 0.000 2.422 53 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.218 53 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.218 53 G C 1.335 176.235 174.900 0.000 0.000 1.140 53 G CA 1.753 46.855 45.100 0.003 0.000 0.775 53 G HN 0.665 nan 8.290 nan 0.000 0.545 54 T N 0.997 115.555 114.554 0.007 0.000 2.812 54 T HA -0.071 4.278 4.350 -0.002 0.000 0.264 54 T C 2.215 176.909 174.700 -0.011 0.000 1.042 54 T CA 0.963 63.064 62.100 0.003 0.000 1.140 54 T CB -0.182 68.695 68.868 0.015 0.000 0.870 54 T HN 0.120 nan 8.240 nan 0.000 0.445 55 L N 1.675 122.890 121.223 -0.014 0.000 2.017 55 L HA 0.010 4.349 4.340 -0.002 0.000 0.208 55 L C 2.501 179.335 176.870 -0.059 0.000 1.073 55 L CA 1.757 56.575 54.840 -0.038 0.000 0.745 55 L CB -0.694 41.339 42.059 -0.044 0.000 0.894 55 L HN 0.085 nan 8.230 nan 0.000 0.432 56 R N -0.532 119.941 120.500 -0.045 0.000 2.094 56 R HA -0.210 4.129 4.340 -0.002 0.000 0.239 56 R C 1.314 177.578 176.300 -0.061 0.000 1.137 56 R CA 1.281 57.347 56.100 -0.056 0.000 0.943 56 R CB -0.323 29.965 30.300 -0.020 0.000 0.850 56 R HN 0.500 nan 8.270 nan 0.000 0.433 60 A N 0.875 123.628 122.820 -0.112 0.000 1.903 60 A HA -0.296 4.023 4.320 -0.002 0.000 0.219 60 A C 2.048 179.603 177.584 -0.048 0.000 1.191 60 A CA 2.680 54.678 52.037 -0.065 0.000 0.638 60 A CB -0.478 18.499 19.000 -0.039 0.000 0.823 60 A HN 0.382 nan 8.150 nan 0.000 0.451 61 K N -1.008 119.365 120.400 -0.045 0.000 2.057 61 K HA -0.184 4.135 4.320 -0.002 0.000 0.206 61 K C 2.331 178.911 176.600 -0.034 0.000 1.050 61 K CA 1.568 57.836 56.287 -0.033 0.000 0.935 61 K CB -0.133 32.349 32.500 -0.030 0.000 0.715 61 K HN 0.328 nan 8.250 nan 0.000 0.439 62 R N 1.048 121.521 120.500 -0.044 0.000 2.096 62 R HA -0.053 4.286 4.340 -0.002 0.000 0.235 62 R C 0.788 177.067 176.300 -0.036 0.000 1.127 62 R CA 2.015 58.092 56.100 -0.038 0.000 0.968 62 R CB -0.192 30.083 30.300 -0.041 0.000 0.861 62 R HN 0.317 nan 8.270 nan 0.000 0.440 63 N N -0.386 118.284 118.700 -0.051 0.000 2.314 63 N HA 0.080 4.820 4.740 -0.002 0.000 0.200 63 N C -0.666 174.833 175.510 -0.019 0.000 1.135 63 N CA 0.388 53.412 53.050 -0.044 0.000 0.835 63 N CB 0.658 39.104 38.487 -0.069 0.000 0.989 63 N HN 0.015 nan 8.380 nan 0.000 0.478 64 S N 0.116 115.806 115.700 -0.017 0.000 3.641 64 S HA -0.124 4.345 4.470 -0.002 0.000 0.346 64 S C -0.273 174.326 174.600 -0.001 0.000 1.074 64 S CA 0.284 58.480 58.200 -0.007 0.000 1.026 64 S CB -1.014 62.185 63.200 -0.002 0.000 0.908 64 S HN 0.185 nan 8.310 nan 0.000 0.479 65 V N 0.660 120.572 119.914 -0.004 0.000 3.074 65 V HA 0.453 4.572 4.120 -0.002 0.000 0.314 65 V C 0.027 176.124 176.094 0.005 0.000 1.117 65 V CA -1.144 61.161 62.300 0.008 0.000 1.014 65 V CB 1.945 33.780 31.823 0.019 0.000 1.057 65 V HN 0.230 nan 8.190 nan 0.000 0.438 66 D N 1.477 121.886 120.400 0.015 0.000 2.362 66 D HA 0.094 4.733 4.640 -0.002 0.000 0.242 66 D C 1.064 177.372 176.300 0.012 0.000 1.132 66 D CA -0.023 53.985 54.000 0.013 0.000 0.907 66 D CB 0.487 41.298 40.800 0.020 0.000 1.195 66 D HN 0.497 nan 8.370 nan 0.000 0.429 67 N N 1.175 119.878 118.700 0.006 0.000 2.137 67 N HA -0.193 4.546 4.740 -0.002 0.000 0.190 67 N C 0.917 176.438 175.510 0.017 0.000 1.017 67 N CA 0.824 53.876 53.050 0.003 0.000 0.859 67 N CB 0.074 38.561 38.487 0.000 0.000 1.002 67 N HN 0.298 nan 8.380 nan 0.000 0.428 68 N N 0.505 119.220 118.700 0.025 0.000 2.430 68 N HA -0.085 4.654 4.740 -0.002 0.000 0.186 68 N C 0.980 176.527 175.510 0.062 0.000 1.032 68 N CA 0.717 53.790 53.050 0.039 0.000 0.893 68 N CB -0.099 38.411 38.487 0.038 0.000 0.957 68 N HN 0.294 nan 8.380 nan 0.000 0.442 69 A N -0.710 122.148 122.820 0.063 0.000 2.390 69 A HA 0.298 4.617 4.320 -0.002 0.000 0.232 69 A C 0.492 178.143 177.584 0.112 0.000 1.233 69 A CA -0.164 51.928 52.037 0.091 0.000 0.907 69 A CB 0.413 19.460 19.000 0.079 0.000 0.967 69 A HN 0.023 nan 8.150 nan 0.000 0.512 70 I N -0.530 120.091 120.570 0.085 0.000 2.562 70 I HA 0.562 4.731 4.170 -0.002 0.000 0.301 70 I C -0.710 175.474 176.117 0.112 0.000 1.003 70 I CA -0.767 60.595 61.300 0.103 0.000 1.127 70 I CB 2.079 40.078 38.000 -0.001 0.000 1.304 70 I HN 0.124 nan 8.210 nan 0.000 0.446 71 L N 6.417 127.739 121.223 0.166 0.000 2.555 71 L HA 0.531 4.870 4.340 -0.002 0.000 0.264 71 L C -1.176 175.810 176.870 0.194 0.000 0.972 71 L CA -0.381 54.548 54.840 0.147 0.000 0.876 71 L CB 1.478 43.628 42.059 0.151 0.000 1.216 71 L HN 0.293 nan 8.230 nan 0.000 0.415 72 V N 3.343 123.348 119.914 0.152 0.000 2.655 72 V HA 0.389 4.508 4.120 -0.002 0.000 0.300 72 V C 0.679 176.869 176.094 0.161 0.000 1.044 72 V CA 0.272 62.682 62.300 0.184 0.000 1.095 72 V CB 1.045 32.934 31.823 0.111 0.000 0.952 72 V HN 0.871 nan 8.190 nan 0.000 0.485 73 T N 2.600 117.262 114.554 0.181 0.000 2.916 73 T HA 0.301 4.650 4.350 -0.002 0.000 0.292 73 T C 0.120 174.893 174.700 0.123 0.000 1.064 73 T CA -0.690 61.491 62.100 0.136 0.000 1.011 73 T CB 1.280 70.219 68.868 0.118 0.000 1.152 73 T HN 0.703 nan 8.240 nan 0.000 0.510 74 N N 1.656 120.417 118.700 0.102 0.000 3.193 74 N HA 0.401 5.140 4.740 -0.002 0.000 0.312 74 N C 0.267 175.832 175.510 0.092 0.000 1.261 74 N CA 1.225 54.330 53.050 0.092 0.000 1.208 74 N CB -1.035 37.502 38.487 0.083 0.000 1.471 74 N HN 1.081 nan 8.380 nan 0.000 0.548 75 G N 1.645 110.509 108.800 0.105 0.000 2.690 75 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.686 75 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.686 75 G C -2.032 172.904 174.900 0.059 0.000 1.277 75 G CA -0.457 44.703 45.100 0.100 0.000 0.799 75 G HN 0.228 nan 8.290 nan 0.000 0.613 76 P HA -0.028 nan 4.420 nan 0.000 0.220 76 P C 1.848 178.952 177.300 -0.327 0.000 1.152 76 P CA 1.914 64.913 63.100 -0.167 0.000 0.812 76 P CB -0.009 31.634 31.700 -0.094 0.000 0.792 77 T N 0.863 115.492 114.554 0.124 0.000 2.635 77 T HA -0.185 4.164 4.350 -0.002 0.000 0.267 77 T C 2.076 176.999 174.700 0.372 0.000 1.040 77 T CA 2.114 64.490 62.100 0.459 0.000 1.156 77 T CB -1.038 68.156 68.868 0.544 0.000 0.863 77 T HN 0.077 nan 8.240 nan 0.000 0.430 78 A N 1.755 124.702 122.820 0.212 0.000 1.903 78 A HA -0.094 4.225 4.320 -0.002 0.000 0.219 78 A C 2.687 180.386 177.584 0.191 0.000 1.191 78 A CA 2.437 54.588 52.037 0.189 0.000 0.638 78 A CB -1.364 17.702 19.000 0.111 0.000 0.823 78 A HN 0.573 nan 8.150 nan 0.000 0.451 79 A N -1.392 121.448 122.820 0.033 0.000 1.986 79 A HA -0.059 4.260 4.320 -0.002 0.000 0.220 79 A C 1.904 179.537 177.584 0.082 0.000 1.171 79 A CA 1.831 53.861 52.037 -0.012 0.000 0.640 79 A CB -0.755 18.152 19.000 -0.155 0.000 0.811 79 A HN 0.496 nan 8.150 nan 0.000 0.451 80 F N -1.870 118.276 119.950 0.328 0.000 2.163 80 F HA -0.041 4.485 4.527 -0.003 0.000 0.297 80 F C 2.163 178.094 175.800 0.217 0.000 1.094 80 F CA 0.785 58.995 58.000 0.349 0.000 1.290 80 F CB -1.202 38.035 39.000 0.395 0.000 1.017 80 F HN 0.272 nan 8.300 nan 0.000 0.483 81 Y N -0.011 120.503 120.300 0.357 0.000 2.200 81 Y HA -0.212 4.337 4.550 -0.003 0.000 0.290 81 Y C 2.678 178.594 175.900 0.028 0.000 1.137 81 Y CA 1.693 59.927 58.100 0.223 0.000 1.163 81 Y CB -0.765 37.834 38.460 0.231 0.000 0.988 81 Y HN 0.082 nan 8.280 nan 0.000 0.518 82 Q N 0.050 119.970 119.800 0.201 0.000 2.170 82 Q HA -0.173 4.166 4.340 -0.002 0.000 0.203 82 Q C 2.092 178.089 176.000 -0.005 0.000 0.976 82 Q CA 1.340 57.168 55.803 0.041 0.000 0.858 82 Q CB -0.159 28.639 28.738 0.100 0.000 0.907 82 Q HN 0.555 nan 8.270 nan 0.000 0.433 83 I N -0.114 120.528 120.570 0.120 0.000 2.193 83 I HA -0.226 3.943 4.170 -0.002 0.000 0.240 83 I C 2.421 178.617 176.117 0.132 0.000 1.084 83 I CA 0.785 62.188 61.300 0.172 0.000 1.365 83 I CB -0.487 37.630 38.000 0.194 0.000 1.064 83 I HN 0.163 nan 8.210 nan 0.000 0.410 84 A N 0.335 123.223 122.820 0.114 0.000 1.884 84 A HA -0.352 3.967 4.320 -0.002 0.000 0.219 84 A C 2.299 179.824 177.584 -0.098 0.000 1.197 84 A CA 2.302 54.360 52.037 0.035 0.000 0.637 84 A CB -0.973 17.999 19.000 -0.047 0.000 0.827 84 A HN 0.518 nan 8.150 nan 0.000 0.450 85 Q N -0.894 118.483 119.800 -0.705 0.000 2.014 85 Q HA -0.199 4.140 4.340 -0.002 0.000 0.207 85 Q C 2.238 177.757 176.000 -0.801 0.000 0.993 85 Q CA 1.929 56.981 55.803 -1.252 0.000 0.850 85 Q CB -0.397 27.465 28.738 -1.459 0.000 0.916 85 Q HN 0.645 nan 8.270 nan 0.000 0.417 86 A N -0.625 121.845 122.820 -0.584 0.000 2.131 86 A HA -0.138 4.181 4.320 -0.002 0.000 0.220 86 A C 0.642 177.840 177.584 -0.644 0.000 1.158 86 A CA 1.082 52.833 52.037 -0.477 0.000 0.665 86 A CB -0.253 18.583 19.000 -0.274 0.000 0.795 86 A HN 0.443 nan 8.150 nan 0.000 0.460 87 F N -1.701 118.221 119.950 -0.047 0.000 2.790 87 F HA 0.317 4.843 4.527 -0.002 0.000 0.371 87 F C 1.235 177.037 175.800 0.003 0.000 1.293 87 F CA -0.590 57.460 58.000 0.083 0.000 1.205 87 F CB 0.082 39.241 39.000 0.266 0.000 1.047 87 F HN 0.174 nan 8.300 nan 0.000 0.510 88 R N 0.980 121.521 120.500 0.068 0.000 2.153 88 R HA -0.204 4.135 4.340 -0.002 0.000 0.252 88 R C 2.218 178.497 176.300 -0.036 0.000 1.158 88 R CA 2.126 58.274 56.100 0.079 0.000 0.975 88 R CB -0.634 29.725 30.300 0.098 0.000 0.871 88 R HN 0.508 nan 8.270 nan 0.000 0.450 89 G N -0.173 108.618 108.800 -0.015 0.000 2.498 89 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.219 89 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.219 89 G C 0.253 175.090 174.900 -0.105 0.000 1.119 89 G CA 0.547 45.631 45.100 -0.026 0.000 0.766 89 G HN 0.330 nan 8.290 nan 0.000 0.552 90 S N -0.338 115.190 115.700 -0.287 0.000 2.614 90 S HA 0.469 4.939 4.470 -0.002 0.000 0.265 90 S C 0.246 174.806 174.600 -0.066 0.000 1.303 90 S CA -0.436 57.694 58.200 -0.118 0.000 1.000 90 S CB 1.049 64.415 63.200 0.277 0.000 0.935 90 S HN 0.323 nan 8.310 nan 0.000 0.551 91 R N 1.133 121.702 120.500 0.115 0.000 2.294 91 R HA 0.490 4.829 4.340 -0.002 0.000 0.319 91 R C -0.899 175.550 176.300 0.249 0.000 0.984 91 R CA -0.225 55.952 56.100 0.128 0.000 0.861 91 R CB 1.367 31.695 30.300 0.047 0.000 1.104 91 R HN 0.408 nan 8.270 nan 0.000 0.451 92 S N 2.876 118.721 115.700 0.241 0.000 2.519 92 S HA 0.307 4.776 4.470 -0.002 0.000 0.309 92 S C -1.062 173.559 174.600 0.034 0.000 1.100 92 S CA -0.700 57.664 58.200 0.274 0.000 1.059 92 S CB 1.359 64.736 63.200 0.294 0.000 1.008 92 S HN 0.314 nan 8.310 nan 0.000 0.478 93 L N 5.123 126.382 121.223 0.059 0.000 2.260 93 L HA 0.585 4.924 4.340 -0.002 0.000 0.289 93 L C -1.145 175.746 176.870 0.035 0.000 1.057 93 L CA 0.014 54.822 54.840 -0.052 0.000 0.811 93 L CB 0.037 42.006 42.059 -0.150 0.000 1.184 93 L HN 0.592 nan 8.230 nan 0.000 0.429 94 I N 5.317 125.848 120.570 -0.065 0.000 2.418 94 I HA 0.493 4.662 4.170 -0.002 0.000 0.287 94 I C 0.250 176.490 176.117 0.205 0.000 1.008 94 I CA -0.782 60.549 61.300 0.052 0.000 1.104 94 I CB 1.761 39.704 38.000 -0.096 0.000 1.264 94 I HN 0.733 nan 8.210 nan 0.000 0.438 95 A N 7.823 130.797 122.820 0.257 0.000 2.425 95 A HA 0.683 5.003 4.320 -0.002 0.000 0.249 95 A C -0.225 177.518 177.584 0.265 0.000 1.084 95 A CA -0.011 52.197 52.037 0.284 0.000 0.781 95 A CB 0.131 19.289 19.000 0.263 0.000 1.019 95 A HN 0.742 nan 8.150 nan 0.000 0.490 96 I N -0.422 120.269 120.570 0.203 0.000 2.934 96 I HA 0.670 4.839 4.170 -0.002 0.000 0.306 96 I C -2.743 173.372 176.117 -0.003 0.000 1.110 96 I CA -3.034 58.334 61.300 0.114 0.000 1.019 96 I CB 2.242 40.283 38.000 0.069 0.000 1.227 96 I HN 0.316 nan 8.210 nan 0.000 0.434 97 P HA 0.295 nan 4.420 nan 0.000 0.272 97 P C -0.800 176.511 177.300 0.019 0.000 1.240 97 P CA -0.106 62.966 63.100 -0.046 0.000 0.791 97 P CB 0.925 32.484 31.700 -0.235 0.000 0.978 98 S N -0.778 115.022 115.700 0.166 0.000 2.615 98 S HA 0.407 4.876 4.470 -0.002 0.000 0.268 98 S C -0.838 173.932 174.600 0.284 0.000 1.146 98 S CA -0.874 57.450 58.200 0.206 0.000 0.818 98 S CB 0.193 63.566 63.200 0.289 0.000 1.111 98 S HN 0.250 nan 8.310 nan 0.000 0.465 99 F N 2.350 122.219 119.950 -0.136 0.000 2.580 99 F HA 0.362 4.889 4.527 -0.000 0.000 0.398 99 F C 1.521 176.982 175.800 -0.564 0.000 1.023 99 F CA -0.140 57.644 58.000 -0.360 0.000 1.188 99 F CB 0.179 38.805 39.000 -0.623 0.000 1.005 99 F HN 0.894 nan 8.300 nan 0.000 0.546 100 A N 4.987 127.359 122.820 -0.747 0.000 2.178 100 A HA -0.111 4.208 4.320 -0.002 0.000 0.218 100 A C 1.944 179.124 177.584 -0.673 0.000 1.157 100 A CA 1.238 52.909 52.037 -0.609 0.000 0.689 100 A CB -0.504 18.167 19.000 -0.548 0.000 0.787 100 A HN 0.768 nan 8.150 nan 0.000 0.465 101 E N -0.628 118.929 120.200 -1.071 0.000 2.274 101 E HA -0.137 4.213 4.350 -0.002 0.000 0.194 101 E C 1.467 177.749 176.600 -0.530 0.000 0.996 101 E CA 0.819 56.789 56.400 -0.718 0.000 0.840 101 E CB -0.401 28.895 29.700 -0.673 0.000 0.772 101 E HN 0.811 nan 8.360 nan 0.000 0.491 102 Y N 1.363 121.337 120.300 -0.543 0.000 2.145 102 Y HA -0.103 4.448 4.550 0.001 0.000 0.286 102 Y C 2.391 177.808 175.900 -0.806 0.000 1.145 102 Y CA 0.618 58.259 58.100 -0.765 0.000 1.148 102 Y CB -0.939 37.156 38.460 -0.608 0.000 0.981 102 Y HN 0.115 nan 8.280 nan 0.000 0.507 103 E N 0.363 120.331 120.200 -0.387 0.000 2.031 103 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 103 E C 1.609 178.017 176.600 -0.321 0.000 0.994 103 E CA 1.493 57.711 56.400 -0.303 0.000 0.800 103 E CB -0.034 29.601 29.700 -0.108 0.000 0.752 103 E HN 0.405 nan 8.360 nan 0.000 0.447 104 D N 0.194 120.408 120.400 -0.309 0.000 2.123 104 D HA -0.176 4.463 4.640 -0.002 0.000 0.196 104 D C 1.787 177.907 176.300 -0.299 0.000 0.992 104 D CA 1.259 55.129 54.000 -0.217 0.000 0.833 104 D CB -0.359 40.377 40.800 -0.107 0.000 0.954 104 D HN 0.260 nan 8.370 nan 0.000 0.455 105 A N 0.630 123.074 122.820 -0.627 0.000 1.865 105 A HA -0.211 4.108 4.320 -0.002 0.000 0.217 105 A C 2.592 179.971 177.584 -0.342 0.000 1.191 105 A CA 1.521 53.125 52.037 -0.722 0.000 0.623 105 A CB -1.104 17.390 19.000 -0.843 0.000 0.826 105 A HN 0.361 nan 8.150 nan 0.000 0.444 106 C N -0.834 118.142 119.300 -0.539 0.000 2.411 106 C HA 0.004 4.463 4.460 -0.002 0.000 0.279 106 C C 1.921 176.821 174.990 -0.150 0.000 1.288 106 C CA 0.683 59.377 59.018 -0.540 0.000 1.764 106 C CB -1.376 25.965 27.740 -0.665 0.000 1.974 106 C HN 0.624 nan 8.230 nan 0.000 0.498 110 E N 0.181 120.473 120.200 0.153 0.000 2.269 110 E HA -0.249 4.100 4.350 -0.002 0.000 0.223 110 E C -0.553 176.132 176.600 0.142 0.000 1.244 110 E CA 0.622 57.088 56.400 0.111 0.000 0.713 110 E CB -1.171 28.565 29.700 0.060 0.000 1.178 110 E HN 0.492 nan 8.360 nan 0.000 0.370 111 H N 0.784 119.879 119.070 0.041 0.000 2.707 111 H HA 0.128 4.684 4.556 -0.001 0.000 0.359 111 H C 0.481 175.808 175.328 -0.001 0.000 1.113 111 H CA 0.190 56.263 56.048 0.042 0.000 1.422 111 H CB 0.601 30.372 29.762 0.015 0.000 1.443 111 H HN 0.149 nan 8.280 nan 0.000 0.591 112 E N 2.046 122.296 120.200 0.082 0.000 2.180 112 E HA 0.197 4.546 4.350 -0.002 0.000 0.283 112 E C -0.679 175.915 176.600 -0.009 0.000 1.061 112 E CA -0.416 56.001 56.400 0.028 0.000 0.861 112 E CB 1.012 30.719 29.700 0.013 0.000 1.056 112 E HN 0.190 nan 8.360 nan 0.000 0.407 113 V N 4.379 124.240 119.914 -0.089 0.000 2.350 113 V HA 0.109 4.228 4.120 -0.002 0.000 0.276 113 V C -0.032 175.828 176.094 -0.390 0.000 1.028 113 V CA -0.767 61.371 62.300 -0.270 0.000 0.860 113 V CB 0.915 32.509 31.823 -0.382 0.000 0.990 113 V HN 0.848 nan 8.190 nan 0.000 0.453 114 C N 5.939 125.022 119.300 -0.362 0.000 2.330 114 C HA 0.636 5.095 4.460 -0.002 0.000 0.344 114 C C 0.178 174.919 174.990 -0.415 0.000 1.273 114 C CA -0.757 58.089 59.018 -0.287 0.000 1.879 114 C CB -0.239 27.417 27.740 -0.140 0.000 2.376 114 C HN 0.674 nan 8.230 nan 0.000 0.534 115 F N 1.521 121.489 119.950 0.030 0.000 2.411 115 F HA 0.615 5.142 4.527 -0.001 0.000 0.324 115 F C -0.049 175.828 175.800 0.129 0.000 1.086 115 F CA -0.376 57.655 58.000 0.051 0.000 1.028 115 F CB 0.707 39.713 39.000 0.010 0.000 1.284 115 F HN 0.543 nan 8.300 nan 0.000 0.501 116 Y N 0.997 121.409 120.300 0.187 0.000 2.409 116 Y HA 0.313 4.862 4.550 -0.002 0.000 0.321 116 Y C -2.947 173.001 175.900 0.081 0.000 1.209 116 Y CA -2.388 55.759 58.100 0.078 0.000 1.086 116 Y CB 1.819 40.279 38.460 0.001 0.000 1.320 116 Y HN 0.256 nan 8.280 nan 0.000 0.440 117 P HA 0.134 nan 4.420 nan 0.000 0.276 117 P C 0.279 177.560 177.300 -0.031 0.000 1.253 117 P CA 0.271 63.240 63.100 -0.218 0.000 0.766 117 P CB 1.246 32.754 31.700 -0.320 0.000 0.845 118 S N 2.147 117.874 115.700 0.045 0.000 2.419 118 S HA -0.123 4.346 4.470 -0.002 0.000 0.233 118 S C 1.113 175.759 174.600 0.077 0.000 1.016 118 S CA 0.970 59.228 58.200 0.096 0.000 0.974 118 S CB -0.685 62.551 63.200 0.060 0.000 0.786 118 S HN 0.361 nan 8.310 nan 0.000 0.492 119 N N 2.176 120.899 118.700 0.037 0.000 2.376 119 N HA 0.263 5.002 4.740 -0.002 0.000 0.249 119 N C -0.608 174.932 175.510 0.050 0.000 1.140 119 N CA 0.128 53.217 53.050 0.064 0.000 0.870 119 N CB 0.370 38.924 38.487 0.111 0.000 1.124 119 N HN 0.686 nan 8.380 nan 0.000 0.505 120 E N -0.276 119.956 120.200 0.054 0.000 2.336 120 E HA 0.156 4.505 4.350 -0.002 0.000 0.267 120 E C -1.236 175.487 176.600 0.205 0.000 0.906 120 E CA -0.844 55.599 56.400 0.071 0.000 0.781 120 E CB 1.600 31.270 29.700 -0.051 0.000 1.261 120 E HN -0.076 nan 8.360 nan 0.000 0.436 121 D N 1.743 122.271 120.400 0.213 0.000 2.338 121 D HA 0.048 4.687 4.640 -0.002 0.000 0.255 121 D C 0.866 177.335 176.300 0.281 0.000 1.237 121 D CA -0.363 53.760 54.000 0.205 0.000 0.883 121 D CB 0.669 41.553 40.800 0.140 0.000 1.087 121 D HN 0.405 nan 8.370 nan 0.000 0.485 122 I N 2.031 122.751 120.570 0.251 0.000 2.567 122 I HA 0.094 4.263 4.170 -0.002 0.000 0.257 122 I C 2.052 178.262 176.117 0.155 0.000 1.184 122 I CA 0.722 62.094 61.300 0.121 0.000 1.451 122 I CB -0.918 37.188 38.000 0.176 0.000 1.089 122 I HN 0.374 nan 8.210 nan 0.000 0.441 123 G N 0.336 109.246 108.800 0.183 0.000 2.653 123 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.212 123 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.212 123 G C 1.175 176.226 174.900 0.252 0.000 1.138 123 G CA 0.684 45.911 45.100 0.210 0.000 0.782 123 G HN 0.615 nan 8.290 nan 0.000 0.535 124 E N -0.711 119.599 120.200 0.184 0.000 2.945 124 E HA 0.450 4.800 4.350 -0.002 0.000 0.196 124 E C 0.687 177.317 176.600 0.049 0.000 0.965 124 E CA -0.264 56.224 56.400 0.146 0.000 1.270 124 E CB 0.412 30.198 29.700 0.143 0.000 1.045 124 E HN 0.271 nan 8.360 nan 0.000 0.474 125 A N 0.521 123.220 122.820 -0.201 0.000 2.257 125 A HA 0.361 4.680 4.320 -0.002 0.000 0.290 125 A C -0.172 177.149 177.584 -0.438 0.000 1.201 125 A CA -0.407 51.274 52.037 -0.592 0.000 0.863 125 A CB 0.638 18.715 19.000 -1.538 0.000 1.256 125 A HN 0.184 nan 8.150 nan 0.000 0.506 126 D N -0.508 119.611 120.400 -0.469 0.000 2.428 126 D HA 0.427 5.067 4.640 -0.002 0.000 0.221 126 D C -0.554 175.475 176.300 -0.451 0.000 1.123 126 D CA -0.007 53.817 54.000 -0.293 0.000 0.869 126 D CB -0.223 40.495 40.800 -0.136 0.000 1.032 126 D HN 0.290 nan 8.370 nan 0.000 0.506 127 F N 1.287 121.112 119.950 -0.207 0.000 2.732 127 F HA 0.059 4.585 4.527 -0.001 0.000 0.303 127 F C 2.275 177.992 175.800 -0.138 0.000 1.110 127 F CA -0.260 57.579 58.000 -0.267 0.000 1.355 127 F CB 0.224 38.867 39.000 -0.595 0.000 1.081 127 F HN 0.249 nan 8.300 nan 0.000 0.565 128 S N 0.006 115.734 115.700 0.046 0.000 2.369 128 S HA -0.164 4.305 4.470 -0.002 0.000 0.225 128 S C 0.916 175.531 174.600 0.025 0.000 1.043 128 S CA 1.307 59.537 58.200 0.049 0.000 1.074 128 S CB -0.273 62.943 63.200 0.027 0.000 0.962 128 S HN 0.341 nan 8.310 nan 0.000 0.433 132 F N 1.039 120.945 119.950 -0.074 0.000 2.578 132 F HA 0.527 5.054 4.527 -0.001 0.000 0.311 132 F C -0.435 175.286 175.800 -0.132 0.000 1.094 132 F CA -1.054 56.844 58.000 -0.171 0.000 0.923 132 F CB 2.322 41.314 39.000 -0.013 0.000 1.230 132 F HN -0.092 nan 8.300 nan 0.000 0.450 133 C N 2.841 122.031 119.300 -0.184 0.000 2.396 133 C HA 0.683 5.142 4.460 -0.002 0.000 0.321 133 C C -1.610 173.355 174.990 -0.042 0.000 1.233 133 C CA -0.768 58.210 59.018 -0.068 0.000 1.440 133 C CB -0.256 27.319 27.740 -0.276 0.000 2.110 133 C HN 0.818 nan 8.230 nan 0.000 0.473 134 W N 7.129 128.385 121.300 -0.073 0.000 2.278 134 W HA 0.701 5.361 4.660 0.001 0.000 0.317 134 W C -0.385 176.042 176.519 -0.154 0.000 1.030 134 W CA -0.547 56.679 57.345 -0.198 0.000 1.334 134 W CB 0.627 29.886 29.460 -0.335 0.000 1.215 134 W HN 0.469 nan 8.180 nan 0.000 0.405 135 L N 3.252 124.488 121.223 0.022 0.000 2.301 135 L HA 0.768 5.107 4.340 -0.002 0.000 0.264 135 L C -0.484 176.395 176.870 0.015 0.000 1.016 135 L CA -1.008 53.874 54.840 0.070 0.000 0.821 135 L CB 2.099 44.228 42.059 0.118 0.000 1.346 135 L HN 0.329 nan 8.230 nan 0.000 0.429 136 C N 1.573 120.938 119.300 0.107 0.000 2.551 136 C HA 0.681 5.140 4.460 -0.002 0.000 0.332 136 C C -1.285 173.768 174.990 0.105 0.000 1.139 136 C CA -0.439 58.659 59.018 0.133 0.000 1.328 136 C CB 1.018 28.938 27.740 0.300 0.000 1.903 136 C HN 0.846 nan 8.230 nan 0.000 0.459 137 N N 5.808 124.549 118.700 0.067 0.000 2.480 137 N HA 0.624 5.363 4.740 -0.002 0.000 0.289 137 N C -2.867 172.664 175.510 0.035 0.000 1.073 137 N CA -1.033 52.038 53.050 0.035 0.000 0.885 137 N CB 2.637 41.130 38.487 0.010 0.000 1.421 137 N HN 0.529 nan 8.380 nan 0.000 0.503 138 P HA 0.143 nan 4.420 nan 0.000 0.275 138 P C -0.726 176.555 177.300 -0.033 0.000 1.228 138 P CA -0.267 62.805 63.100 -0.046 0.000 0.786 138 P CB 0.726 32.340 31.700 -0.144 0.000 0.927 139 N N 2.029 120.714 118.700 -0.026 0.000 2.520 139 N HA 0.043 4.782 4.740 -0.002 0.000 0.273 139 N C -0.151 175.374 175.510 0.024 0.000 1.155 139 N CA -0.170 52.897 53.050 0.029 0.000 0.967 139 N CB 0.008 38.516 38.487 0.036 0.000 1.092 139 N HN 0.288 nan 8.380 nan 0.000 0.457 140 N N 3.231 121.940 118.700 0.015 0.000 2.419 140 N HA 0.355 5.094 4.740 -0.002 0.000 0.264 140 N C -2.259 173.158 175.510 -0.154 0.000 1.031 140 N CA -1.970 51.030 53.050 -0.083 0.000 0.951 140 N CB 1.416 39.828 38.487 -0.125 0.000 1.101 140 N HN 0.414 nan 8.380 nan 0.000 0.488 141 P HA 0.223 nan 4.420 nan 0.000 0.272 141 P C 0.192 177.435 177.300 -0.096 0.000 1.276 141 P CA 0.075 62.973 63.100 -0.336 0.000 0.871 141 P CB 0.839 32.060 31.700 -0.798 0.000 1.313 142 D N 0.878 121.174 120.400 -0.173 0.000 2.144 142 D HA -0.032 4.607 4.640 -0.002 0.000 0.199 142 D C 1.754 177.985 176.300 -0.115 0.000 0.984 142 D CA 2.125 56.004 54.000 -0.202 0.000 0.834 142 D CB -0.658 40.023 40.800 -0.197 0.000 0.955 142 D HN 0.195 nan 8.370 nan 0.000 0.465 143 G N 0.497 109.222 108.800 -0.125 0.000 2.143 143 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.248 143 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.248 143 G C 0.448 175.268 174.900 -0.134 0.000 0.991 143 G CA 0.265 45.210 45.100 -0.259 0.000 0.689 143 G HN 0.354 nan 8.290 nan 0.000 0.522 144 R N -0.140 120.319 120.500 -0.068 0.000 2.522 144 R HA 0.400 4.739 4.340 -0.002 0.000 0.284 144 R C -0.638 175.648 176.300 -0.023 0.000 1.032 144 R CA -0.023 56.067 56.100 -0.018 0.000 1.049 144 R CB 0.434 30.740 30.300 0.010 0.000 0.956 144 R HN 0.551 nan 8.270 nan 0.000 0.422 145 L N 5.918 127.131 121.223 -0.017 0.000 2.406 145 L HA 0.413 4.752 4.340 -0.002 0.000 0.272 145 L C -1.125 175.743 176.870 -0.003 0.000 0.980 145 L CA -0.433 54.396 54.840 -0.019 0.000 0.831 145 L CB 1.692 43.727 42.059 -0.038 0.000 1.253 145 L HN 0.543 nan 8.230 nan 0.000 0.406 146 L N 4.028 125.252 121.223 0.002 0.000 2.357 146 L HA 0.485 4.825 4.340 -0.002 0.000 0.273 146 L C 0.033 176.895 176.870 -0.013 0.000 1.080 146 L CA -0.911 53.929 54.840 0.000 0.000 0.803 146 L CB 1.110 43.170 42.059 0.003 0.000 1.174 146 L HN 0.530 nan 8.230 nan 0.000 0.443 147 Q N 1.864 121.655 119.800 -0.016 0.000 2.314 147 Q HA 0.038 4.377 4.340 -0.002 0.000 0.258 147 Q C 0.993 176.974 176.000 -0.032 0.000 0.954 147 Q CA 0.063 55.853 55.803 -0.021 0.000 0.890 147 Q CB 1.155 29.881 28.738 -0.020 0.000 1.210 147 Q HN 0.499 nan 8.270 nan 0.000 0.410 148 R N 2.008 122.490 120.500 -0.029 0.000 2.174 148 R HA -0.215 4.124 4.340 -0.002 0.000 0.253 148 R C 0.953 177.222 176.300 -0.052 0.000 1.165 148 R CA 2.332 58.410 56.100 -0.037 0.000 0.984 148 R CB -0.011 30.275 30.300 -0.023 0.000 0.873 148 R HN 0.574 nan 8.270 nan 0.000 0.456 149 T N 0.166 114.693 114.554 -0.046 0.000 2.896 149 T HA -0.105 4.244 4.350 -0.002 0.000 0.263 149 T C 1.501 176.162 174.700 -0.066 0.000 1.050 149 T CA 1.326 63.395 62.100 -0.052 0.000 1.140 149 T CB -0.172 68.672 68.868 -0.039 0.000 0.877 149 T HN 0.392 nan 8.240 nan 0.000 0.457 150 E N 1.436 121.602 120.200 -0.057 0.000 2.106 150 E HA -0.039 4.310 4.350 -0.002 0.000 0.192 150 E C 1.958 178.495 176.600 -0.104 0.000 0.984 150 E CA 0.993 57.357 56.400 -0.059 0.000 0.806 150 E CB -0.581 29.101 29.700 -0.031 0.000 0.750 150 E HN 0.510 nan 8.360 nan 0.000 0.458 151 I N 0.244 120.743 120.570 -0.119 0.000 2.142 151 I HA -0.272 3.897 4.170 -0.002 0.000 0.240 151 I C 2.296 178.266 176.117 -0.245 0.000 1.078 151 I CA 1.007 62.190 61.300 -0.196 0.000 1.343 151 I CB -0.335 37.570 38.000 -0.158 0.000 1.046 151 I HN 0.172 nan 8.210 nan 0.000 0.405 152 L N 0.853 121.973 121.223 -0.170 0.000 2.129 152 L HA -0.237 4.102 4.340 -0.002 0.000 0.212 152 L C 2.809 179.571 176.870 -0.181 0.000 1.087 152 L CA 1.519 56.262 54.840 -0.162 0.000 0.757 152 L CB -0.774 41.220 42.059 -0.107 0.000 0.896 152 L HN 0.400 nan 8.230 nan 0.000 0.434 153 R N 0.577 120.975 120.500 -0.169 0.000 2.153 153 R HA -0.073 4.266 4.340 -0.002 0.000 0.218 153 R C 2.080 178.237 176.300 -0.238 0.000 1.072 153 R CA 0.871 56.869 56.100 -0.170 0.000 0.990 153 R CB -0.527 29.700 30.300 -0.123 0.000 0.889 153 R HN 0.319 nan 8.270 nan 0.000 0.452 154 L N 0.836 121.883 121.223 -0.293 0.000 2.017 154 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 154 L C 2.367 178.943 176.870 -0.490 0.000 1.073 154 L CA 0.838 55.435 54.840 -0.405 0.000 0.745 154 L CB -0.546 41.132 42.059 -0.636 0.000 0.894 154 L HN 0.108 nan 8.230 nan 0.000 0.432 155 L N 0.054 120.954 121.223 -0.538 0.000 2.042 155 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 155 L C 2.187 178.951 176.870 -0.176 0.000 1.076 155 L CA 1.979 56.619 54.840 -0.335 0.000 0.749 155 L CB -1.599 40.304 42.059 -0.259 0.000 0.893 155 L HN 0.384 nan 8.230 nan 0.000 0.432 156 N N -0.761 117.822 118.700 -0.196 0.000 2.171 156 N HA -0.145 4.594 4.740 -0.002 0.000 0.184 156 N C 1.252 176.642 175.510 -0.200 0.000 1.021 156 N CA 1.008 53.962 53.050 -0.159 0.000 0.854 156 N CB 0.037 38.440 38.487 -0.141 0.000 0.994 156 N HN 0.340 nan 8.380 nan 0.000 0.426 157 D N 0.000 120.208 120.400 -0.320 0.000 2.234 157 D HA -0.041 4.598 4.640 -0.002 0.000 0.205 157 D C 0.025 175.942 176.300 -0.638 0.000 0.962 157 D CA 1.166 54.861 54.000 -0.509 0.000 0.855 157 D CB -0.022 40.361 40.800 -0.696 0.000 0.951 157 D HN 0.482 nan 8.370 nan 0.000 0.500 158 H N -0.874 118.123 119.070 -0.120 0.000 2.340 158 H HA 0.234 4.790 4.556 -0.001 0.000 0.233 158 H C -1.835 173.476 175.328 -0.027 0.000 1.435 158 H CA -1.484 54.512 56.048 -0.086 0.000 1.389 158 H CB 1.237 30.877 29.762 -0.203 0.000 1.491 158 H HN -0.090 nan 8.280 nan 0.000 0.518 159 P HA -0.189 nan 4.420 nan 0.000 0.218 159 P C 0.599 177.890 177.300 -0.015 0.000 1.146 159 P CA 1.325 64.425 63.100 -0.000 0.000 0.820 159 P CB 0.359 32.048 31.700 -0.019 0.000 0.778 160 D N -2.351 118.040 120.400 -0.014 0.000 2.363 160 D HA 0.061 4.700 4.640 -0.002 0.000 0.214 160 D C 0.032 176.246 176.300 -0.143 0.000 1.093 160 D CA 0.588 54.550 54.000 -0.062 0.000 0.837 160 D CB 0.094 40.875 40.800 -0.031 0.000 0.948 160 D HN 0.122 nan 8.370 nan 0.000 0.507 161 T N 0.678 115.136 114.554 -0.160 0.000 2.770 161 T HA 0.253 4.602 4.350 -0.002 0.000 0.283 161 T C 0.177 174.613 174.700 -0.439 0.000 0.988 161 T CA -0.423 61.455 62.100 -0.370 0.000 0.957 161 T CB 1.904 70.482 68.868 -0.484 0.000 0.930 161 T HN -0.214 nan 8.240 nan 0.000 0.443 162 T N 4.282 118.498 114.554 -0.563 0.000 2.779 162 T HA 0.296 4.645 4.350 -0.002 0.000 0.296 162 T C -0.132 174.302 174.700 -0.444 0.000 0.938 162 T CA -0.009 61.826 62.100 -0.442 0.000 1.119 162 T CB -0.284 68.263 68.868 -0.535 0.000 0.891 162 T HN 0.321 nan 8.240 nan 0.000 0.526 163 F N 2.716 122.528 119.950 -0.229 0.000 2.404 163 F HA 0.364 4.890 4.527 -0.002 0.000 0.358 163 F C 0.362 175.983 175.800 -0.298 0.000 1.120 163 F CA -0.852 57.022 58.000 -0.211 0.000 1.144 163 F CB 0.859 39.761 39.000 -0.163 0.000 1.133 163 F HN 0.197 nan 8.300 nan 0.000 0.495 164 V N 6.034 125.754 119.914 -0.323 0.000 2.348 164 V HA 0.213 4.332 4.120 -0.002 0.000 0.270 164 V C -0.060 175.874 176.094 -0.267 0.000 1.037 164 V CA -0.615 61.416 62.300 -0.448 0.000 0.872 164 V CB 1.341 32.578 31.823 -0.977 0.000 1.002 164 V HN 0.593 nan 8.190 nan 0.000 0.464 165 L N 4.203 125.325 121.223 -0.168 0.000 2.297 165 L HA 0.432 4.771 4.340 -0.002 0.000 0.277 165 L C 0.131 176.930 176.870 -0.117 0.000 1.040 165 L CA -0.511 54.260 54.840 -0.115 0.000 0.867 165 L CB 0.982 42.983 42.059 -0.097 0.000 1.244 165 L HN 0.625 nan 8.230 nan 0.000 0.433 166 D N 3.715 124.080 120.400 -0.058 0.000 2.426 166 D HA -0.060 4.579 4.640 -0.002 0.000 0.261 166 D C 0.449 176.681 176.300 -0.112 0.000 1.245 166 D CA 0.479 54.501 54.000 0.036 0.000 0.917 166 D CB 0.924 41.845 40.800 0.202 0.000 1.123 166 D HN 0.477 nan 8.370 nan 0.000 0.508 167 Q N 2.321 121.925 119.800 -0.326 0.000 2.201 167 Q HA 0.078 4.417 4.340 -0.002 0.000 0.217 167 Q C 1.404 177.135 176.000 -0.449 0.000 0.860 167 Q CA -0.090 55.421 55.803 -0.488 0.000 0.984 167 Q CB 0.442 28.512 28.738 -1.114 0.000 1.095 167 Q HN 0.384 nan 8.270 nan 0.000 0.477 168 S N 0.070 115.504 115.700 -0.443 0.000 2.400 168 S HA -0.130 4.339 4.470 -0.002 0.000 0.232 168 S C 0.654 174.740 174.600 -0.857 0.000 1.025 168 S CA 1.266 59.064 58.200 -0.669 0.000 0.993 168 S CB -0.063 62.479 63.200 -1.097 0.000 0.808 168 S HN 0.487 nan 8.310 nan 0.000 0.478 169 Y N -0.879 119.164 120.300 -0.428 0.000 2.660 169 Y HA 0.410 4.958 4.550 -0.003 0.000 0.254 169 Y C 1.484 177.272 175.900 -0.187 0.000 1.176 169 Y CA -0.674 57.074 58.100 -0.587 0.000 1.195 169 Y CB -0.220 37.901 38.460 -0.565 0.000 1.190 169 Y HN -0.008 nan 8.280 nan 0.000 0.535 170 V N 0.442 120.344 119.914 -0.021 0.000 2.688 170 V HA -0.245 3.875 4.120 -0.002 0.000 0.256 170 V C 2.066 178.244 176.094 0.140 0.000 1.084 170 V CA 2.526 64.856 62.300 0.052 0.000 1.103 170 V CB -0.254 31.589 31.823 0.035 0.000 0.688 170 V HN 0.602 nan 8.190 nan 0.000 0.480 171 S N -1.889 113.941 115.700 0.217 0.000 2.575 171 S HA 0.146 4.615 4.470 -0.002 0.000 0.215 171 S C 1.212 176.046 174.600 0.389 0.000 0.966 171 S CA 0.031 58.388 58.200 0.261 0.000 0.911 171 S CB -0.517 62.801 63.200 0.198 0.000 0.780 171 S HN 0.589 nan 8.310 nan 0.000 0.514 172 F N 2.186 122.195 119.950 0.099 0.000 2.676 172 F HA 0.313 4.839 4.527 -0.002 0.000 0.300 172 F C 1.131 176.908 175.800 -0.037 0.000 1.160 172 F CA -0.308 57.736 58.000 0.074 0.000 1.401 172 F CB 0.307 39.376 39.000 0.115 0.000 1.037 172 F HN 0.244 nan 8.300 nan 0.000 0.522 173 T N -1.594 113.048 114.554 0.147 0.000 2.923 173 T HA 0.164 4.513 4.350 -0.002 0.000 0.311 173 T C 0.718 175.441 174.700 0.039 0.000 1.183 173 T CA -0.388 61.742 62.100 0.050 0.000 1.020 173 T CB 1.826 70.712 68.868 0.031 0.000 1.165 173 T HN -0.097 nan 8.240 nan 0.000 0.482 174 T N 2.518 117.079 114.554 0.012 0.000 3.043 174 T HA 0.134 4.483 4.350 -0.002 0.000 0.263 174 T C 0.769 175.474 174.700 0.009 0.000 1.094 174 T CA 0.590 62.696 62.100 0.009 0.000 1.127 174 T CB 0.045 68.911 68.868 -0.003 0.000 0.905 174 T HN 0.506 nan 8.240 nan 0.000 0.490 175 E N 1.680 121.883 120.200 0.006 0.000 2.405 175 E HA 0.179 4.528 4.350 -0.002 0.000 0.253 175 E C -0.069 176.537 176.600 0.010 0.000 1.257 175 E CA -0.140 56.261 56.400 0.003 0.000 0.960 175 E CB 0.646 30.343 29.700 -0.006 0.000 1.077 175 E HN 0.364 nan 8.360 nan 0.000 0.512 176 E N 1.134 121.337 120.200 0.005 0.000 2.223 176 E HA 0.182 4.531 4.350 -0.002 0.000 0.282 176 E C -0.320 176.285 176.600 0.009 0.000 1.046 176 E CA -0.276 56.129 56.400 0.008 0.000 0.857 176 E CB 1.195 30.895 29.700 0.001 0.000 1.055 176 E HN 0.223 nan 8.360 nan 0.000 0.409 177 V N 1.186 121.112 119.914 0.020 0.000 2.850 177 V HA 0.416 4.535 4.120 -0.002 0.000 0.315 177 V C 0.421 176.528 176.094 0.021 0.000 1.064 177 V CA -1.110 61.203 62.300 0.022 0.000 0.979 177 V CB 1.340 33.188 31.823 0.041 0.000 1.039 177 V HN 0.470 nan 8.190 nan 0.000 0.452 178 I N 3.631 124.206 120.570 0.009 0.000 2.752 178 I HA 0.248 4.417 4.170 -0.002 0.000 0.287 178 I C 0.771 176.925 176.117 0.063 0.000 1.188 178 I CA 0.622 61.930 61.300 0.012 0.000 1.427 178 I CB 0.288 38.276 38.000 -0.019 0.000 1.365 178 I HN 0.960 nan 8.210 nan 0.000 0.585 179 R N 5.883 126.429 120.500 0.077 0.000 2.869 179 R HA 0.518 4.857 4.340 -0.002 0.000 0.263 179 R C -2.530 173.848 176.300 0.130 0.000 1.066 179 R CA -1.637 54.543 56.100 0.133 0.000 0.960 179 R CB 0.095 30.448 30.300 0.088 0.000 1.221 179 R HN 0.104 nan 8.270 nan 0.000 0.474 180 P HA -0.142 nan 4.420 nan 0.000 0.216 180 P C 1.016 178.358 177.300 0.070 0.000 1.150 180 P CA 1.978 65.151 63.100 0.122 0.000 0.837 180 P CB -0.033 31.698 31.700 0.050 0.000 0.786 181 A N -0.553 122.294 122.820 0.045 0.000 2.239 181 A HA -0.117 4.202 4.320 -0.002 0.000 0.209 181 A C 1.589 179.185 177.584 0.020 0.000 1.171 181 A CA 1.057 53.110 52.037 0.027 0.000 0.768 181 A CB -1.038 17.972 19.000 0.017 0.000 0.790 181 A HN 0.084 nan 8.150 nan 0.000 0.478 182 D N 0.367 120.781 120.400 0.023 0.000 2.312 182 D HA -0.101 4.538 4.640 -0.002 0.000 0.211 182 D C 1.782 178.081 176.300 -0.002 0.000 0.964 182 D CA 1.141 55.144 54.000 0.004 0.000 0.877 182 D CB -0.255 40.542 40.800 -0.004 0.000 0.924 182 D HN 0.806 nan 8.370 nan 0.000 0.515 183 I N -1.445 119.132 120.570 0.011 0.000 2.850 183 I HA -0.089 4.080 4.170 -0.002 0.000 0.266 183 I C 0.307 176.427 176.117 0.004 0.000 1.257 183 I CA 0.519 61.821 61.300 0.004 0.000 1.465 183 I CB -0.365 37.648 38.000 0.022 0.000 1.091 183 I HN -0.305 nan 8.210 nan 0.000 0.467 184 K N 2.875 123.278 120.400 0.005 0.000 2.349 184 K HA 0.326 4.645 4.320 -0.002 0.000 0.289 184 K C 0.931 177.529 176.600 -0.003 0.000 1.064 184 K CA 0.501 56.790 56.287 0.005 0.000 0.947 184 K CB 0.681 33.184 32.500 0.005 0.000 1.007 184 K HN 0.462 nan 8.250 nan 0.000 0.478 185 G N 2.919 111.719 108.800 -0.000 0.000 2.198 185 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.257 185 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.257 185 G C -0.140 174.753 174.900 -0.012 0.000 1.042 185 G CA 0.078 45.175 45.100 -0.005 0.000 0.791 185 G HN 0.612 nan 8.290 nan 0.000 0.502 186 R N -0.978 119.516 120.500 -0.010 0.000 2.522 186 R HA 0.456 4.795 4.340 -0.002 0.000 0.273 186 R C 0.312 176.603 176.300 -0.015 0.000 1.133 186 R CA -0.923 55.165 56.100 -0.020 0.000 0.969 186 R CB 0.705 30.986 30.300 -0.031 0.000 1.235 186 R HN -0.029 nan 8.270 nan 0.000 0.433 187 K N 1.258 121.649 120.400 -0.015 0.000 2.367 187 K HA 0.073 4.392 4.320 -0.002 0.000 0.195 187 K C 0.755 177.329 176.600 -0.043 0.000 1.060 187 K CA 0.450 56.733 56.287 -0.007 0.000 1.022 187 K CB 0.470 32.977 32.500 0.013 0.000 0.894 187 K HN 0.610 nan 8.250 nan 0.000 0.540 188 N N 0.874 119.545 118.700 -0.048 0.000 2.276 188 N HA -0.008 4.731 4.740 -0.002 0.000 0.212 188 N C -0.213 175.273 175.510 -0.039 0.000 1.127 188 N CA -0.214 52.801 53.050 -0.058 0.000 0.834 188 N CB 0.063 38.552 38.487 0.004 0.000 1.014 188 N HN -0.045 nan 8.380 nan 0.000 0.491 189 L N 0.524 121.693 121.223 -0.089 0.000 2.333 189 L HA 0.620 4.959 4.340 -0.002 0.000 0.280 189 L C -0.872 175.881 176.870 -0.195 0.000 1.004 189 L CA -0.681 54.100 54.840 -0.097 0.000 0.820 189 L CB 1.872 43.890 42.059 -0.067 0.000 1.247 189 L HN -0.150 nan 8.230 nan 0.000 0.416 193 Y N 1.737 121.756 120.300 -0.469 0.000 2.432 193 Y HA 0.774 5.323 4.550 -0.001 0.000 0.322 193 Y C 0.794 176.429 175.900 -0.442 0.000 1.246 193 Y CA 0.013 57.748 58.100 -0.609 0.000 1.268 193 Y CB 2.049 39.783 38.460 -1.211 0.000 1.276 193 Y HN 0.614 nan 8.280 nan 0.000 0.499 194 S N 0.579 116.179 115.700 -0.165 0.000 2.541 194 S HA 0.456 4.925 4.470 -0.002 0.000 0.280 194 S C -0.653 173.927 174.600 -0.033 0.000 1.112 194 S CA -0.545 57.633 58.200 -0.037 0.000 0.925 194 S CB 0.438 63.654 63.200 0.026 0.000 1.067 194 S HN 0.553 nan 8.310 nan 0.000 0.479 195 F N 1.784 121.848 119.950 0.190 0.000 2.720 195 F HA 0.197 4.723 4.527 -0.002 0.000 0.301 195 F C 2.322 178.254 175.800 0.220 0.000 1.103 195 F CA 0.023 58.228 58.000 0.342 0.000 1.291 195 F CB 0.344 39.509 39.000 0.276 0.000 1.086 195 F HN 0.545 nan 8.300 nan 0.000 0.592 196 S N -0.740 115.050 115.700 0.151 0.000 2.368 196 S HA -0.157 4.312 4.470 -0.002 0.000 0.224 196 S C 1.695 176.247 174.600 -0.081 0.000 1.029 196 S CA 1.303 59.469 58.200 -0.057 0.000 0.988 196 S CB -0.421 62.574 63.200 -0.342 0.000 0.838 196 S HN 0.432 nan 8.310 nan 0.000 0.462 197 H N 1.219 120.332 119.070 0.073 0.000 2.320 197 H HA 0.293 4.848 4.556 -0.002 0.000 0.309 197 H C 2.583 178.131 175.328 0.367 0.000 1.057 197 H CA 1.163 57.306 56.048 0.158 0.000 1.374 197 H CB -0.718 28.956 29.762 -0.147 0.000 1.421 197 H HN 0.457 nan 8.280 nan 0.000 0.532 198 A N 0.756 123.724 122.820 0.246 0.000 2.067 198 A HA -0.131 4.188 4.320 -0.002 0.000 0.219 198 A C 0.923 178.480 177.584 -0.045 0.000 1.158 198 A CA 1.212 53.281 52.037 0.053 0.000 0.661 198 A CB -0.498 18.194 19.000 -0.514 0.000 0.801 198 A HN 0.404 nan 8.150 nan 0.000 0.452 199 Y N -1.963 118.580 120.300 0.405 0.000 2.588 199 Y HA 0.432 4.981 4.550 -0.002 0.000 0.247 199 Y C 1.526 177.571 175.900 0.241 0.000 1.157 199 Y CA -0.588 57.718 58.100 0.345 0.000 1.215 199 Y CB -0.163 38.449 38.460 0.252 0.000 1.245 199 Y HN 0.326 nan 8.280 nan 0.000 0.534 200 G N 2.097 111.073 108.800 0.293 0.000 2.160 200 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.251 200 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.251 200 G C 0.237 175.214 174.900 0.128 0.000 1.008 200 G CA 0.643 45.832 45.100 0.149 0.000 0.724 200 G HN 0.608 nan 8.290 nan 0.000 0.514 201 I N -3.302 117.367 120.570 0.165 0.000 3.064 201 I HA 0.404 4.573 4.170 -0.002 0.000 0.340 201 I C -0.977 175.189 176.117 0.082 0.000 1.405 201 I CA -2.342 59.029 61.300 0.119 0.000 0.912 201 I CB 1.007 39.084 38.000 0.129 0.000 1.993 201 I HN -0.119 nan 8.210 nan 0.000 0.547 202 P HA -0.088 nan 4.420 nan 0.000 0.218 202 P C 1.751 179.064 177.300 0.022 0.000 1.148 202 P CA 1.622 64.720 63.100 -0.003 0.000 0.822 202 P CB 0.082 31.770 31.700 -0.019 0.000 0.784 203 G N -0.610 108.206 108.800 0.026 0.000 2.534 203 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.217 203 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.217 203 G C 1.303 176.216 174.900 0.023 0.000 1.128 203 G CA 0.128 45.241 45.100 0.023 0.000 0.784 203 G HN 0.148 nan 8.290 nan 0.000 0.542 204 L N -0.077 121.163 121.223 0.029 0.000 2.313 204 L HA 0.225 4.564 4.340 -0.002 0.000 0.214 204 L C 0.935 177.824 176.870 0.032 0.000 1.119 204 L CA 0.223 55.076 54.840 0.022 0.000 0.809 204 L CB -0.486 41.582 42.059 0.015 0.000 0.933 204 L HN 0.214 nan 8.230 nan 0.000 0.449 205 R N 0.220 120.750 120.500 0.050 0.000 2.994 205 R HA -0.172 4.167 4.340 -0.002 0.000 0.267 205 R C -0.522 175.826 176.300 0.079 0.000 0.914 205 R CA 0.340 56.479 56.100 0.064 0.000 0.668 205 R CB -2.416 27.917 30.300 0.056 0.000 1.524 205 R HN 0.158 nan 8.270 nan 0.000 0.478 206 I N -0.592 120.050 120.570 0.120 0.000 2.722 206 I HA 0.796 4.965 4.170 -0.002 0.000 0.295 206 I C 0.289 176.604 176.117 0.329 0.000 1.161 206 I CA 0.099 61.491 61.300 0.152 0.000 1.032 206 I CB 2.307 40.311 38.000 0.006 0.000 1.244 206 I HN 0.517 nan 8.210 nan 0.000 0.421 207 G N 5.736 114.749 108.800 0.355 0.000 2.548 207 G HA2 0.650 4.609 3.960 -0.002 0.000 0.301 207 G HA3 0.650 4.609 3.960 -0.002 0.000 0.301 207 G C -2.263 172.876 174.900 0.398 0.000 1.349 207 G CA -0.455 44.862 45.100 0.360 0.000 0.792 207 G HN 0.786 nan 8.290 nan 0.000 0.481 208 Y N -1.886 118.544 120.300 0.217 0.000 2.624 208 Y HA 0.772 5.322 4.550 -0.001 0.000 0.334 208 Y C -1.120 174.880 175.900 0.166 0.000 1.155 208 Y CA -1.685 56.525 58.100 0.183 0.000 1.046 208 Y CB 1.040 39.621 38.460 0.202 0.000 1.316 208 Y HN 0.547 nan 8.280 nan 0.000 0.457 209 I N 2.981 123.746 120.570 0.326 0.000 2.359 209 I HA 0.522 4.691 4.170 -0.002 0.000 0.294 209 I C -0.831 175.481 176.117 0.325 0.000 0.987 209 I CA -1.302 60.148 61.300 0.251 0.000 1.225 209 I CB 1.724 39.854 38.000 0.216 0.000 1.366 209 I HN 0.459 nan 8.210 nan 0.000 0.466 210 V N 5.763 125.844 119.914 0.278 0.000 2.357 210 V HA 0.825 4.944 4.120 -0.002 0.000 0.284 210 V C 0.157 176.331 176.094 0.134 0.000 1.018 210 V CA -0.265 62.173 62.300 0.232 0.000 0.841 210 V CB 1.010 32.990 31.823 0.262 0.000 0.991 210 V HN 0.907 nan 8.190 nan 0.000 0.437 211 A N 3.584 126.489 122.820 0.142 0.000 2.602 211 A HA 0.870 5.189 4.320 -0.002 0.000 0.290 211 A C -0.145 177.516 177.584 0.128 0.000 1.114 211 A CA -0.133 51.961 52.037 0.095 0.000 0.683 211 A CB 0.958 20.055 19.000 0.161 0.000 1.281 211 A HN 0.980 nan 8.150 nan 0.000 0.416 212 N N 0.071 118.833 118.700 0.103 0.000 2.482 212 N HA 0.325 5.064 4.740 -0.002 0.000 0.260 212 N C 0.800 176.412 175.510 0.170 0.000 1.236 212 N CA 0.476 53.593 53.050 0.111 0.000 0.938 212 N CB -0.050 38.486 38.487 0.081 0.000 1.128 212 N HN 0.873 nan 8.380 nan 0.000 0.448 213 K N -0.853 119.624 120.400 0.127 0.000 2.365 213 K HA -0.064 4.255 4.320 -0.002 0.000 0.199 213 K C 0.136 176.814 176.600 0.129 0.000 1.045 213 K CA 1.002 57.364 56.287 0.125 0.000 0.962 213 K CB 0.301 32.849 32.500 0.081 0.000 0.759 213 K HN 0.551 nan 8.250 nan 0.000 0.469 214 D N 1.172 121.656 120.400 0.139 0.000 2.084 214 D HA -0.099 4.540 4.640 -0.002 0.000 0.194 214 D C 0.709 177.134 176.300 0.207 0.000 0.990 214 D CA 0.740 54.825 54.000 0.142 0.000 0.826 214 D CB -0.199 40.682 40.800 0.134 0.000 0.971 214 D HN 0.166 nan 8.370 nan 0.000 0.453 218 R N 1.282 121.726 120.500 -0.094 0.000 2.096 218 R HA -0.044 4.295 4.340 -0.002 0.000 0.235 218 R C 2.174 178.393 176.300 -0.134 0.000 1.127 218 R CA 1.569 57.561 56.100 -0.180 0.000 0.968 218 R CB -0.472 29.631 30.300 -0.328 0.000 0.861 218 R HN 0.190 nan 8.270 nan 0.000 0.440 219 V N 0.365 120.198 119.914 -0.136 0.000 2.788 219 V HA 0.061 4.180 4.120 -0.002 0.000 0.251 219 V C 2.039 178.182 176.094 0.082 0.000 1.068 219 V CA 1.626 63.924 62.300 -0.002 0.000 1.090 219 V CB -0.219 31.599 31.823 -0.008 0.000 0.710 219 V HN 0.227 nan 8.190 nan 0.000 0.467 220 A N 0.315 123.150 122.820 0.025 0.000 2.067 220 A HA 0.139 4.458 4.320 -0.002 0.000 0.219 220 A C 2.376 179.937 177.584 -0.038 0.000 1.158 220 A CA 1.629 53.673 52.037 0.013 0.000 0.661 220 A CB -0.851 18.148 19.000 -0.002 0.000 0.801 220 A HN 1.014 nan 8.150 nan 0.000 0.452 221 A N -1.568 121.194 122.820 -0.097 0.000 2.172 221 A HA 0.149 4.468 4.320 -0.002 0.000 0.216 221 A C 1.158 178.425 177.584 -0.529 0.000 1.154 221 A CA 0.846 52.695 52.037 -0.314 0.000 0.701 221 A CB -0.575 18.176 19.000 -0.415 0.000 0.789 221 A HN 0.492 nan 8.150 nan 0.000 0.465 222 F N -0.132 119.778 119.950 -0.067 0.000 2.735 222 F HA 0.249 4.775 4.527 -0.001 0.000 0.304 222 F C 0.680 176.464 175.800 -0.026 0.000 1.119 222 F CA -0.308 57.664 58.000 -0.047 0.000 1.280 222 F CB 0.295 39.259 39.000 -0.060 0.000 0.994 222 F HN -0.114 nan 8.300 nan 0.000 0.520 223 S N 0.743 116.490 115.700 0.079 0.000 2.565 223 S HA 0.358 4.827 4.470 -0.002 0.000 0.276 223 S C 0.489 175.094 174.600 0.007 0.000 1.326 223 S CA -0.425 57.803 58.200 0.048 0.000 1.045 223 S CB 0.762 63.970 63.200 0.013 0.000 0.918 223 S HN 0.348 nan 8.310 nan 0.000 0.505 224 T N 1.012 115.574 114.554 0.014 0.000 2.829 224 T HA 0.644 4.994 4.350 -0.002 0.000 0.280 224 T C -2.936 171.719 174.700 -0.075 0.000 0.999 224 T CA -2.232 59.860 62.100 -0.014 0.000 0.983 224 T CB 1.208 70.106 68.868 0.051 0.000 0.968 224 T HN 0.278 nan 8.240 nan 0.000 0.446 225 P HA 0.171 nan 4.420 nan 0.000 0.274 225 P C 0.236 177.391 177.300 -0.242 0.000 1.237 225 P CA -0.200 62.604 63.100 -0.493 0.000 0.793 225 P CB 0.162 31.195 31.700 -1.112 0.000 0.977 226 W N -0.696 120.647 121.300 0.072 0.000 5.538 226 W HA -0.219 4.439 4.660 -0.002 0.000 0.377 226 W C 0.760 177.327 176.519 0.079 0.000 1.406 226 W CA 0.218 57.623 57.345 0.099 0.000 0.940 226 W CB -2.680 26.883 29.460 0.170 0.000 2.536 226 W HN 0.519 nan 8.180 nan 0.000 1.504 227 A N -0.473 122.459 122.820 0.187 0.000 2.067 227 A HA 0.226 4.545 4.320 -0.002 0.000 0.217 227 A C 0.941 178.601 177.584 0.127 0.000 1.156 227 A CA 1.174 53.297 52.037 0.144 0.000 0.683 227 A CB 0.143 19.203 19.000 0.100 0.000 0.808 227 A HN 0.077 nan 8.150 nan 0.000 0.455 228 V N 2.300 122.290 119.914 0.127 0.000 2.328 228 V HA 0.202 4.321 4.120 -0.002 0.000 0.278 228 V C -0.183 175.971 176.094 0.101 0.000 1.021 228 V CA -0.827 61.533 62.300 0.099 0.000 0.838 228 V CB 0.654 32.526 31.823 0.081 0.000 0.999 228 V HN 0.704 nan 8.190 nan 0.000 0.447 229 N N 4.452 123.196 118.700 0.073 0.000 2.399 229 N HA 0.347 5.087 4.740 -0.002 0.000 0.250 229 N C 1.087 176.616 175.510 0.031 0.000 1.272 229 N CA 0.218 53.300 53.050 0.053 0.000 0.928 229 N CB 1.090 39.592 38.487 0.025 0.000 1.158 229 N HN 0.537 nan 8.380 nan 0.000 0.463 230 A N 0.998 123.828 122.820 0.017 0.000 1.898 230 A HA -0.050 4.269 4.320 -0.002 0.000 0.216 230 A C 2.081 179.660 177.584 -0.009 0.000 1.181 230 A CA 0.909 52.953 52.037 0.012 0.000 0.620 230 A CB -0.980 18.017 19.000 -0.005 0.000 0.819 230 A HN 0.705 nan 8.150 nan 0.000 0.442 231 L N -0.763 120.444 121.223 -0.027 0.000 2.093 231 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 231 L C 3.075 179.923 176.870 -0.038 0.000 1.085 231 L CA 0.946 55.764 54.840 -0.036 0.000 0.755 231 L CB -0.472 41.560 42.059 -0.044 0.000 0.904 231 L HN 0.449 nan 8.230 nan 0.000 0.435 232 A N 0.197 122.995 122.820 -0.037 0.000 1.902 232 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 232 A C 2.194 179.712 177.584 -0.110 0.000 1.181 232 A CA 1.461 53.458 52.037 -0.067 0.000 0.623 232 A CB -0.622 18.355 19.000 -0.040 0.000 0.818 232 A HN 0.329 nan 8.150 nan 0.000 0.443 233 I N -0.674 119.859 120.570 -0.063 0.000 2.286 233 I HA -0.248 3.921 4.170 -0.002 0.000 0.248 233 I C 2.522 178.605 176.117 -0.058 0.000 1.115 233 I CA 1.829 63.091 61.300 -0.064 0.000 1.392 233 I CB -0.083 37.915 38.000 -0.005 0.000 1.065 233 I HN 0.427 nan 8.210 nan 0.000 0.418 234 E N 0.927 121.116 120.200 -0.017 0.000 2.072 234 E HA -0.143 4.206 4.350 -0.002 0.000 0.190 234 E C 2.124 178.764 176.600 0.066 0.000 0.982 234 E CA 1.410 57.840 56.400 0.050 0.000 0.803 234 E CB -0.149 29.574 29.700 0.038 0.000 0.755 234 E HN 0.403 nan 8.360 nan 0.000 0.453 235 A N 0.955 123.763 122.820 -0.021 0.000 1.877 235 A HA -0.075 4.244 4.320 -0.002 0.000 0.216 235 A C 2.461 179.950 177.584 -0.158 0.000 1.186 235 A CA 2.159 54.161 52.037 -0.059 0.000 0.620 235 A CB -1.140 17.804 19.000 -0.094 0.000 0.822 235 A HN 0.386 nan 8.150 nan 0.000 0.443 236 A N -0.371 122.252 122.820 -0.328 0.000 1.877 236 A HA -0.185 4.134 4.320 -0.002 0.000 0.216 236 A C 2.115 179.570 177.584 -0.215 0.000 1.186 236 A CA 1.970 53.672 52.037 -0.559 0.000 0.620 236 A CB -0.492 17.930 19.000 -0.965 0.000 0.822 236 A HN 0.535 nan 8.150 nan 0.000 0.443 237 K N -1.665 118.675 120.400 -0.099 0.000 2.074 237 K HA -0.164 4.156 4.320 -0.002 0.000 0.209 237 K C 1.758 178.383 176.600 0.042 0.000 1.048 237 K CA 1.780 58.064 56.287 -0.004 0.000 0.926 237 K CB -0.342 32.188 32.500 0.050 0.000 0.713 237 K HN 0.527 nan 8.250 nan 0.000 0.444 238 F N 1.261 121.144 119.950 -0.112 0.000 2.075 238 F HA -0.198 4.328 4.527 -0.002 0.000 0.297 238 F C 1.933 177.737 175.800 0.007 0.000 1.113 238 F CA 1.354 59.286 58.000 -0.113 0.000 1.218 238 F CB -0.075 38.739 39.000 -0.310 0.000 0.984 238 F HN -0.080 nan 8.300 nan 0.000 0.472 239 I N 0.136 120.588 120.570 -0.197 0.000 2.194 239 I HA -0.370 3.799 4.170 -0.002 0.000 0.246 239 I C 2.336 178.404 176.117 -0.082 0.000 1.093 239 I CA 1.378 62.409 61.300 -0.448 0.000 1.355 239 I CB -0.581 36.963 38.000 -0.761 0.000 1.046 239 I HN 0.196 nan 8.210 nan 0.000 0.413 240 L N 0.066 121.272 121.223 -0.029 0.000 2.083 240 L HA -0.213 4.126 4.340 -0.002 0.000 0.209 240 L C 2.394 179.246 176.870 -0.031 0.000 1.083 240 L CA 1.403 56.250 54.840 0.011 0.000 0.752 240 L CB -0.326 41.743 42.059 0.018 0.000 0.899 240 L HN 0.266 nan 8.230 nan 0.000 0.433 241 I N -1.421 119.101 120.570 -0.080 0.000 2.928 241 I HA -0.179 3.990 4.170 -0.002 0.000 0.266 241 I C 0.658 176.490 176.117 -0.476 0.000 1.234 241 I CA 0.717 61.856 61.300 -0.269 0.000 1.483 241 I CB -0.041 37.761 38.000 -0.330 0.000 1.097 241 I HN 0.293 nan 8.210 nan 0.000 0.455 242 H N 0.690 119.676 119.070 -0.141 0.000 2.471 242 H HA 0.209 4.764 4.556 -0.001 0.000 0.234 242 H C -1.740 173.627 175.328 0.065 0.000 1.388 242 H CA -1.367 54.625 56.048 -0.093 0.000 1.198 242 H CB 0.316 29.948 29.762 -0.217 0.000 1.714 242 H HN 0.107 nan 8.280 nan 0.000 0.536 243 P HA -0.220 nan 4.420 nan 0.000 0.215 243 P C 1.673 179.058 177.300 0.142 0.000 1.157 243 P CA 1.502 64.688 63.100 0.144 0.000 0.874 243 P CB 0.321 32.066 31.700 0.074 0.000 0.790 244 A N 0.362 123.224 122.820 0.070 0.000 1.865 244 A HA -0.269 4.050 4.320 -0.002 0.000 0.217 244 A C 2.514 180.100 177.584 0.004 0.000 1.191 244 A CA 2.225 54.284 52.037 0.036 0.000 0.623 244 A CB -1.750 17.251 19.000 0.002 0.000 0.826 244 A HN 0.249 nan 8.150 nan 0.000 0.444 245 Q N -1.959 117.799 119.800 -0.070 0.000 2.234 245 Q HA -0.156 4.184 4.340 -0.002 0.000 0.206 245 Q C 0.657 176.411 176.000 -0.411 0.000 0.980 245 Q CA 1.605 57.218 55.803 -0.316 0.000 0.869 245 Q CB -0.108 28.298 28.738 -0.554 0.000 0.912 245 Q HN 0.670 nan 8.270 nan 0.000 0.436 246 F N -0.468 119.569 119.950 0.145 0.000 2.654 246 F HA 0.247 4.773 4.527 -0.002 0.000 0.303 246 F C 0.285 176.266 175.800 0.301 0.000 1.099 246 F CA -0.256 57.895 58.000 0.252 0.000 1.270 246 F CB 0.654 39.779 39.000 0.207 0.000 1.024 246 F HN -0.248 nan 8.300 nan 0.000 0.548 247 T N 2.960 117.678 114.554 0.275 0.000 2.916 247 T HA 0.152 4.501 4.350 -0.002 0.000 0.303 247 T C -0.085 174.671 174.700 0.094 0.000 1.025 247 T CA 0.097 62.305 62.100 0.179 0.000 1.142 247 T CB 0.671 69.598 68.868 0.099 0.000 0.947 247 T HN 0.091 nan 8.240 nan 0.000 0.544 248 L N 6.269 127.485 121.223 -0.012 0.000 2.307 248 L HA 0.431 4.770 4.340 -0.002 0.000 0.282 248 L C -1.857 174.831 176.870 -0.303 0.000 1.051 248 L CA -2.360 52.309 54.840 -0.284 0.000 0.804 248 L CB 1.498 43.292 42.059 -0.442 0.000 1.197 248 L HN 0.427 nan 8.230 nan 0.000 0.431 249 P HA 0.086 nan 4.420 nan 0.000 0.244 249 P C 0.474 177.638 177.300 -0.226 0.000 1.769 249 P CA -0.171 62.786 63.100 -0.238 0.000 1.102 249 P CB 0.395 31.993 31.700 -0.171 0.000 1.937 250 I N 2.085 122.571 120.570 -0.140 0.000 2.500 250 I HA -0.107 4.062 4.170 -0.002 0.000 0.252 250 I C 2.097 178.221 176.117 0.012 0.000 1.142 250 I CA 1.117 62.389 61.300 -0.048 0.000 1.451 250 I CB -0.116 37.865 38.000 -0.032 0.000 1.093 250 I HN 0.035 nan 8.210 nan 0.000 0.430 251 R N 0.438 120.938 120.500 0.001 0.000 2.066 251 R HA -0.149 4.190 4.340 -0.002 0.000 0.232 251 R C 2.305 178.631 176.300 0.043 0.000 1.131 251 R CA 1.281 57.390 56.100 0.015 0.000 0.955 251 R CB -0.613 29.692 30.300 0.008 0.000 0.851 251 R HN 0.293 nan 8.270 nan 0.000 0.432 252 K N 0.479 120.906 120.400 0.046 0.000 2.097 252 K HA -0.199 4.120 4.320 -0.002 0.000 0.206 252 K C 1.827 178.528 176.600 0.169 0.000 1.049 252 K CA 1.183 57.516 56.287 0.077 0.000 0.933 252 K CB -0.255 32.275 32.500 0.050 0.000 0.717 252 K HN 0.190 nan 8.250 nan 0.000 0.442 253 W N 2.481 123.735 121.300 -0.078 0.000 2.381 253 W HA -0.106 4.552 4.660 -0.003 0.000 0.301 253 W C 2.302 178.817 176.519 -0.006 0.000 1.205 253 W CA 1.541 58.856 57.345 -0.049 0.000 1.285 253 W CB -0.733 28.616 29.460 -0.184 0.000 1.133 253 W HN 0.314 nan 8.180 nan 0.000 0.521 254 Q N -0.028 119.824 119.800 0.087 0.000 2.084 254 Q HA -0.247 4.092 4.340 -0.002 0.000 0.202 254 Q C 2.499 178.504 176.000 0.008 0.000 0.978 254 Q CA 2.476 58.254 55.803 -0.041 0.000 0.844 254 Q CB -0.331 28.385 28.738 -0.036 0.000 0.898 254 Q HN 0.319 nan 8.270 nan 0.000 0.426 255 R N -0.267 120.263 120.500 0.049 0.000 2.090 255 R HA -0.070 4.269 4.340 -0.002 0.000 0.228 255 R C 1.415 177.762 176.300 0.079 0.000 1.110 255 R CA 1.429 57.559 56.100 0.049 0.000 0.973 255 R CB -0.164 30.161 30.300 0.042 0.000 0.869 255 R HN 0.247 nan 8.270 nan 0.000 0.440 256 N N 0.286 119.062 118.700 0.127 0.000 2.364 256 N HA -0.103 4.637 4.740 -0.002 0.000 0.183 256 N C 1.245 176.866 175.510 0.185 0.000 1.022 256 N CA 1.717 54.859 53.050 0.154 0.000 0.883 256 N CB -0.261 38.351 38.487 0.209 0.000 0.965 256 N HN 0.300 nan 8.380 nan 0.000 0.438 257 T N 0.482 115.128 114.554 0.152 0.000 2.857 257 T HA 0.014 4.363 4.350 -0.002 0.000 0.266 257 T C 2.185 176.923 174.700 0.063 0.000 1.048 257 T CA 0.446 62.641 62.100 0.159 0.000 1.139 257 T CB -0.056 68.826 68.868 0.024 0.000 0.874 257 T HN -0.046 nan 8.240 nan 0.000 0.455 258 V N 2.461 122.386 119.914 0.019 0.000 2.261 258 V HA -0.177 3.942 4.120 -0.002 0.000 0.246 258 V C 2.264 178.371 176.094 0.021 0.000 1.047 258 V CA 1.816 64.106 62.300 -0.017 0.000 1.015 258 V CB -0.596 31.217 31.823 -0.016 0.000 0.642 258 V HN 0.434 nan 8.190 nan 0.000 0.446 259 D N -0.510 119.931 120.400 0.070 0.000 2.221 259 D HA -0.168 4.471 4.640 -0.002 0.000 0.204 259 D C 1.839 178.245 176.300 0.177 0.000 0.982 259 D CA 1.039 55.096 54.000 0.094 0.000 0.857 259 D CB -0.292 40.562 40.800 0.089 0.000 0.934 259 D HN 0.422 nan 8.370 nan 0.000 0.475 260 F N 1.172 121.122 119.950 -0.000 0.000 2.149 260 F HA 0.062 4.587 4.527 -0.002 0.000 0.294 260 F C 2.097 177.842 175.800 -0.092 0.000 1.095 260 F CA 0.345 58.350 58.000 0.007 0.000 1.276 260 F CB -0.518 38.532 39.000 0.082 0.000 1.023 260 F HN -0.141 nan 8.300 nan 0.000 0.480 261 I N -0.658 119.807 120.570 -0.175 0.000 2.315 261 I HA -0.283 3.886 4.170 -0.002 0.000 0.248 261 I C 2.128 178.121 176.117 -0.206 0.000 1.117 261 I CA 1.452 62.504 61.300 -0.413 0.000 1.404 261 I CB -0.774 36.919 38.000 -0.512 0.000 1.071 261 I HN 0.072 nan 8.210 nan 0.000 0.419 262 T N 0.952 115.450 114.554 -0.093 0.000 2.674 262 T HA -0.185 4.164 4.350 -0.002 0.000 0.265 262 T C 2.115 176.808 174.700 -0.013 0.000 1.039 262 T CA 1.625 63.698 62.100 -0.046 0.000 1.150 262 T CB -0.359 68.503 68.868 -0.011 0.000 0.864 262 T HN 0.475 nan 8.240 nan 0.000 0.427 263 A N 1.169 124.013 122.820 0.041 0.000 1.908 263 A HA -0.026 4.293 4.320 -0.002 0.000 0.218 263 A C 2.345 179.959 177.584 0.050 0.000 1.181 263 A CA 1.333 53.416 52.037 0.076 0.000 0.627 263 A CB -0.968 18.127 19.000 0.158 0.000 0.818 263 A HN 0.476 nan 8.150 nan 0.000 0.445 264 L N -0.279 120.944 121.223 0.001 0.000 2.042 264 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 264 L C 2.325 179.170 176.870 -0.042 0.000 1.076 264 L CA 1.326 56.145 54.840 -0.036 0.000 0.749 264 L CB -0.605 41.352 42.059 -0.170 0.000 0.893 264 L HN 0.399 nan 8.230 nan 0.000 0.432 265 N N 0.017 118.675 118.700 -0.070 0.000 2.188 265 N HA -0.129 4.610 4.740 -0.002 0.000 0.184 265 N C 1.863 177.355 175.510 -0.030 0.000 1.018 265 N CA 0.925 53.940 53.050 -0.059 0.000 0.858 265 N CB -0.180 38.261 38.487 -0.077 0.000 0.989 265 N HN 0.288 nan 8.380 nan 0.000 0.426 266 R N 0.087 120.577 120.500 -0.017 0.000 2.139 266 R HA -0.076 4.263 4.340 -0.002 0.000 0.243 266 R C 0.092 176.392 176.300 0.000 0.000 1.145 266 R CA 0.368 56.465 56.100 -0.005 0.000 0.976 266 R CB -0.310 29.995 30.300 0.009 0.000 0.866 266 R HN 0.087 nan 8.270 nan 0.000 0.449 267 L N 1.655 122.882 121.223 0.007 0.000 2.485 267 L HA -0.038 4.301 4.340 -0.002 0.000 0.275 267 L C 0.208 177.077 176.870 -0.002 0.000 1.207 267 L CA 0.933 55.779 54.840 0.010 0.000 0.855 267 L CB 0.315 42.388 42.059 0.024 0.000 1.114 267 L HN -0.041 nan 8.230 nan 0.000 0.485 268 D N 1.985 122.382 120.400 -0.005 0.000 2.232 268 D HA 0.467 5.106 4.640 -0.002 0.000 0.242 268 D C 0.777 177.069 176.300 -0.014 0.000 1.093 268 D CA 0.896 54.888 54.000 -0.013 0.000 0.845 268 D CB 1.645 42.436 40.800 -0.016 0.000 1.124 268 D HN 0.732 nan 8.370 nan 0.000 0.467 269 G N 1.476 110.266 108.800 -0.017 0.000 2.201 269 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.212 269 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.212 269 G C 0.119 175.013 174.900 -0.011 0.000 0.994 269 G CA 0.190 45.280 45.100 -0.018 0.000 0.644 269 G HN 0.694 nan 8.290 nan 0.000 0.508 270 V N -1.831 118.077 119.914 -0.010 0.000 2.789 270 V HA 0.904 5.023 4.120 -0.002 0.000 0.311 270 V C -0.724 175.354 176.094 -0.025 0.000 1.073 270 V CA -0.496 61.797 62.300 -0.012 0.000 0.921 270 V CB 2.043 33.873 31.823 0.012 0.000 1.009 270 V HN 0.597 nan 8.190 nan 0.000 0.426 271 E N 3.110 123.289 120.200 -0.034 0.000 2.199 271 E HA 0.662 5.011 4.350 -0.002 0.000 0.265 271 E C -1.809 174.781 176.600 -0.017 0.000 0.882 271 E CA -0.816 55.562 56.400 -0.037 0.000 0.759 271 E CB 2.397 32.072 29.700 -0.041 0.000 1.148 271 E HN 0.722 nan 8.360 nan 0.000 0.412 272 V N 5.262 125.152 119.914 -0.041 0.000 2.364 272 V HA 0.080 4.199 4.120 -0.002 0.000 0.272 272 V C 0.206 176.302 176.094 0.004 0.000 1.036 272 V CA -0.652 61.631 62.300 -0.028 0.000 0.880 272 V CB 0.879 32.582 31.823 -0.201 0.000 0.991 272 V HN 0.720 nan 8.190 nan 0.000 0.460 273 H N 7.392 126.479 119.070 0.030 0.000 3.004 273 H HA 0.111 4.667 4.556 -0.001 0.000 0.316 273 H C -2.293 173.025 175.328 -0.018 0.000 1.014 273 H CA -1.368 54.700 56.048 0.033 0.000 1.454 273 H CB 1.146 30.965 29.762 0.096 0.000 1.472 273 H HN 0.403 nan 8.280 nan 0.000 0.571 274 P HA -0.060 nan 4.420 nan 0.000 0.264 274 P C -0.811 176.543 177.300 0.089 0.000 1.179 274 P CA 0.425 63.475 63.100 -0.083 0.000 0.763 274 P CB 0.609 32.206 31.700 -0.171 0.000 0.806 275 S N 0.945 116.641 115.700 -0.007 0.000 2.541 275 S HA 0.593 5.062 4.470 -0.002 0.000 0.280 275 S C 0.774 175.319 174.600 -0.091 0.000 1.112 275 S CA -0.357 57.830 58.200 -0.022 0.000 0.925 275 S CB 1.042 64.239 63.200 -0.005 0.000 1.067 275 S HN 0.461 nan 8.310 nan 0.000 0.479 276 G N 1.576 110.304 108.800 -0.120 0.000 3.284 276 G HA2 0.385 4.344 3.960 -0.002 0.000 0.236 276 G HA3 0.385 4.344 3.960 -0.002 0.000 0.236 276 G C 0.374 175.159 174.900 -0.192 0.000 1.158 276 G CA 0.298 45.320 45.100 -0.130 0.000 0.774 276 G HN 0.707 nan 8.290 nan 0.000 0.545 277 T N -1.814 112.560 114.554 -0.300 0.000 2.618 277 T HA 0.375 4.724 4.350 -0.002 0.000 0.293 277 T C 1.484 175.897 174.700 -0.478 0.000 1.093 277 T CA 0.589 62.449 62.100 -0.399 0.000 1.061 277 T CB 0.859 69.407 68.868 -0.533 0.000 1.498 277 T HN 0.015 nan 8.240 nan 0.000 0.494 278 T N 0.193 114.359 114.554 -0.647 0.000 3.129 278 T HA 0.348 4.697 4.350 -0.002 0.000 0.251 278 T C 0.342 174.820 174.700 -0.370 0.000 1.117 278 T CA -0.142 61.510 62.100 -0.747 0.000 1.034 278 T CB -0.846 66.897 68.868 -1.876 0.000 0.968 278 T HN 0.447 nan 8.240 nan 0.000 0.526 279 F N 0.747 120.583 119.950 -0.190 0.000 2.618 279 F HA 0.863 5.391 4.527 0.000 0.000 0.332 279 F C -1.035 174.703 175.800 -0.102 0.000 1.061 279 F CA -2.775 55.100 58.000 -0.208 0.000 0.974 279 F CB 1.120 40.008 39.000 -0.186 0.000 1.310 279 F HN 0.057 nan 8.300 nan 0.000 0.491 280 F N -0.910 119.122 119.950 0.137 0.000 2.719 280 F HA 0.644 5.171 4.527 -0.000 0.000 0.309 280 F C -2.325 173.503 175.800 0.048 0.000 1.138 280 F CA -1.524 56.486 58.000 0.016 0.000 0.943 280 F CB 0.587 39.549 39.000 -0.064 0.000 1.304 280 F HN 0.468 nan 8.300 nan 0.000 0.445 281 L N 3.358 124.723 121.223 0.237 0.000 2.305 281 L HA 0.602 4.941 4.340 -0.002 0.000 0.281 281 L C -0.346 176.730 176.870 0.343 0.000 1.085 281 L CA -0.528 54.439 54.840 0.212 0.000 0.813 281 L CB 1.017 43.151 42.059 0.125 0.000 1.157 281 L HN 0.717 nan 8.230 nan 0.000 0.436 282 L N 2.864 124.244 121.223 0.261 0.000 2.346 282 L HA 0.671 5.010 4.340 -0.002 0.000 0.274 282 L C -0.411 176.483 176.870 0.040 0.000 1.007 282 L CA -0.713 54.233 54.840 0.176 0.000 0.818 282 L CB 1.434 43.593 42.059 0.167 0.000 1.284 282 L HN 0.550 nan 8.230 nan 0.000 0.424 283 R N 3.269 123.718 120.500 -0.084 0.000 2.338 283 R HA 0.607 4.946 4.340 -0.002 0.000 0.317 283 R C -1.079 175.120 176.300 -0.169 0.000 0.968 283 R CA -0.726 55.182 56.100 -0.321 0.000 0.849 283 R CB 0.980 31.017 30.300 -0.437 0.000 1.128 283 R HN 0.849 nan 8.270 nan 0.000 0.448 284 L N 5.642 126.774 121.223 -0.152 0.000 2.361 284 L HA 0.082 4.421 4.340 -0.002 0.000 0.278 284 L C 1.811 178.632 176.870 -0.081 0.000 1.113 284 L CA 0.044 54.845 54.840 -0.064 0.000 0.849 284 L CB 1.131 43.186 42.059 -0.006 0.000 1.155 284 L HN 0.710 nan 8.230 nan 0.000 0.452 285 K N 3.446 123.814 120.400 -0.053 0.000 2.032 285 K HA -0.079 4.240 4.320 -0.002 0.000 0.209 285 K C 0.172 176.750 176.600 -0.035 0.000 1.048 285 K CA 1.233 57.491 56.287 -0.048 0.000 0.927 285 K CB 0.376 32.853 32.500 -0.037 0.000 0.712 285 K HN 0.452 nan 8.250 nan 0.000 0.441 286 K N -0.390 119.998 120.400 -0.020 0.000 2.435 286 K HA 0.430 4.749 4.320 -0.002 0.000 0.251 286 K C -0.551 176.064 176.600 0.026 0.000 0.954 286 K CA -0.079 56.200 56.287 -0.012 0.000 0.820 286 K CB 1.957 34.438 32.500 -0.033 0.000 1.292 286 K HN 0.452 nan 8.250 nan 0.000 0.436 287 G N 0.671 109.494 108.800 0.038 0.000 2.663 287 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.686 287 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.686 287 G C -0.555 174.404 174.900 0.098 0.000 1.246 287 G CA -0.493 44.679 45.100 0.119 0.000 0.795 287 G HN 0.741 nan 8.290 nan 0.000 0.627 288 T N -1.206 113.414 114.554 0.109 0.000 2.950 288 T HA 0.849 5.198 4.350 -0.002 0.000 0.288 288 T C 1.649 176.369 174.700 0.034 0.000 1.035 288 T CA 0.376 62.512 62.100 0.060 0.000 1.028 288 T CB 1.824 70.725 68.868 0.054 0.000 1.109 288 T HN 2.192 nan 8.240 nan 0.000 0.514 289 A N 1.295 124.130 122.820 0.025 0.000 1.883 289 A HA 0.148 4.467 4.320 -0.002 0.000 0.217 289 A C 2.610 180.198 177.584 0.008 0.000 1.186 289 A CA 2.099 54.145 52.037 0.014 0.000 0.624 289 A CB -1.607 17.427 19.000 0.057 0.000 0.822 289 A HN 1.311 nan 8.150 nan 0.000 0.444 290 A N -0.278 122.560 122.820 0.030 0.000 1.884 290 A HA -0.279 4.040 4.320 -0.002 0.000 0.219 290 A C 1.925 179.529 177.584 0.034 0.000 1.197 290 A CA 2.044 54.101 52.037 0.034 0.000 0.637 290 A CB -0.796 18.228 19.000 0.039 0.000 0.827 290 A HN 0.660 nan 8.150 nan 0.000 0.450 291 E N -1.040 119.191 120.200 0.051 0.000 2.049 291 E HA -0.234 4.115 4.350 -0.002 0.000 0.198 291 E C 1.979 178.567 176.600 -0.020 0.000 1.007 291 E CA 1.395 57.852 56.400 0.095 0.000 0.809 291 E CB -0.315 29.503 29.700 0.197 0.000 0.749 291 E HN 0.470 nan 8.360 nan 0.000 0.450 292 L N 1.686 122.758 121.223 -0.252 0.000 2.042 292 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 292 L C 2.216 178.931 176.870 -0.258 0.000 1.076 292 L CA 1.903 56.351 54.840 -0.653 0.000 0.749 292 L CB -0.350 41.341 42.059 -0.613 0.000 0.893 292 L HN -0.038 nan 8.230 nan 0.000 0.432 293 K N -0.616 119.730 120.400 -0.090 0.000 2.155 293 K HA -0.213 4.106 4.320 -0.002 0.000 0.203 293 K C 2.282 178.908 176.600 0.043 0.000 1.052 293 K CA 1.252 57.538 56.287 -0.000 0.000 0.948 293 K CB -0.146 32.373 32.500 0.030 0.000 0.728 293 K HN 0.303 nan 8.250 nan 0.000 0.448 294 K N 0.021 120.457 120.400 0.059 0.000 2.097 294 K HA -0.155 4.164 4.320 -0.002 0.000 0.205 294 K C 0.790 177.464 176.600 0.124 0.000 1.050 294 K CA 0.545 56.884 56.287 0.086 0.000 0.938 294 K CB -0.194 32.362 32.500 0.093 0.000 0.718 294 K HN 0.112 nan 8.250 nan 0.000 0.442 298 E N 0.311 120.503 120.200 -0.014 0.000 2.047 298 E HA -0.146 4.203 4.350 -0.002 0.000 0.191 298 E C 1.353 177.871 176.600 -0.136 0.000 0.987 298 E CA 1.557 57.926 56.400 -0.051 0.000 0.799 298 E CB 0.082 29.767 29.700 -0.025 0.000 0.752 298 E HN 0.415 nan 8.360 nan 0.000 0.449 299 E N -0.231 119.818 120.200 -0.251 0.000 2.076 299 E HA -0.086 4.264 4.350 -0.002 0.000 0.190 299 E C 1.082 177.383 176.600 -0.498 0.000 0.979 299 E CA 1.121 57.255 56.400 -0.443 0.000 0.807 299 E CB 0.046 29.290 29.700 -0.760 0.000 0.761 299 E HN 0.375 nan 8.360 nan 0.000 0.454 300 Y N 0.237 120.406 120.300 -0.218 0.000 2.588 300 Y HA 0.201 4.749 4.550 -0.003 0.000 0.247 300 Y C 0.140 176.027 175.900 -0.022 0.000 1.157 300 Y CA -0.503 57.529 58.100 -0.113 0.000 1.215 300 Y CB 0.453 38.836 38.460 -0.129 0.000 1.245 300 Y HN -0.117 nan 8.280 nan 0.000 0.534 304 I N 0.260 120.974 120.570 0.241 0.000 2.892 304 I HA 0.748 4.917 4.170 -0.002 0.000 0.306 304 I C -0.702 175.509 176.117 0.157 0.000 1.078 304 I CA -1.119 60.321 61.300 0.233 0.000 1.032 304 I CB 2.066 40.188 38.000 0.204 0.000 1.229 304 I HN 0.756 nan 8.210 nan 0.000 0.435 305 R N 3.125 123.710 120.500 0.140 0.000 2.205 305 R HA 0.174 4.513 4.340 -0.002 0.000 0.342 305 R C -0.522 175.848 176.300 0.117 0.000 1.058 305 R CA -0.177 55.996 56.100 0.121 0.000 0.904 305 R CB -0.131 30.244 30.300 0.125 0.000 1.089 305 R HN 0.685 nan 8.270 nan 0.000 0.471 306 D N 3.705 124.165 120.400 0.099 0.000 2.426 306 D HA -0.054 4.585 4.640 -0.002 0.000 0.261 306 D C 0.139 176.521 176.300 0.136 0.000 1.245 306 D CA 0.451 54.510 54.000 0.097 0.000 0.917 306 D CB 0.927 41.767 40.800 0.067 0.000 1.123 306 D HN 0.673 nan 8.370 nan 0.000 0.508 307 A N 3.350 126.283 122.820 0.187 0.000 2.278 307 A HA 0.183 4.502 4.320 -0.002 0.000 0.212 307 A C 2.249 179.988 177.584 0.257 0.000 1.213 307 A CA 0.852 53.070 52.037 0.301 0.000 0.840 307 A CB -0.446 18.706 19.000 0.252 0.000 0.866 307 A HN 0.651 nan 8.150 nan 0.000 0.489 308 S N 2.123 117.917 115.700 0.156 0.000 2.402 308 S HA -0.247 4.222 4.470 -0.002 0.000 0.233 308 S C 1.608 176.237 174.600 0.049 0.000 1.030 308 S CA 1.765 60.029 58.200 0.106 0.000 1.003 308 S CB -0.579 62.663 63.200 0.071 0.000 0.813 308 S HN 0.762 nan 8.310 nan 0.000 0.477 309 N N 0.081 118.776 118.700 -0.007 0.000 2.383 309 N HA 0.136 4.875 4.740 -0.002 0.000 0.192 309 N C -0.659 174.732 175.510 -0.199 0.000 1.141 309 N CA -0.355 52.627 53.050 -0.114 0.000 0.851 309 N CB -0.618 37.770 38.487 -0.164 0.000 0.976 309 N HN 0.330 nan 8.380 nan 0.000 0.465 310 F N 1.630 121.523 119.950 -0.096 0.000 2.427 310 F HA 0.303 4.832 4.527 0.003 0.000 0.352 310 F C 1.365 177.068 175.800 -0.163 0.000 1.100 310 F CA -0.794 57.128 58.000 -0.130 0.000 1.191 310 F CB 0.808 39.728 39.000 -0.133 0.000 1.128 310 F HN -0.222 nan 8.300 nan 0.000 0.533 311 R N 1.906 122.397 120.500 -0.016 0.000 2.486 311 R HA 0.160 4.499 4.340 -0.002 0.000 0.303 311 R C 1.017 177.238 176.300 -0.132 0.000 0.958 311 R CA 1.236 57.247 56.100 -0.149 0.000 1.077 311 R CB -0.293 29.827 30.300 -0.300 0.000 0.921 311 R HN 1.036 nan 8.270 nan 0.000 0.406 312 G N 2.981 111.689 108.800 -0.154 0.000 2.175 312 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.244 312 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.244 312 G C -0.118 174.669 174.900 -0.188 0.000 0.982 312 G CA -0.207 44.798 45.100 -0.157 0.000 0.641 312 G HN 0.480 nan 8.290 nan 0.000 0.527 313 L N 0.924 122.050 121.223 -0.162 0.000 2.370 313 L HA 0.678 5.017 4.340 -0.002 0.000 0.266 313 L C 0.080 176.958 176.870 0.013 0.000 1.002 313 L CA -1.122 53.587 54.840 -0.217 0.000 0.818 313 L CB 1.722 43.570 42.059 -0.353 0.000 1.325 313 L HN 0.253 nan 8.230 nan 0.000 0.418 314 D N -0.653 119.856 120.400 0.183 0.000 2.570 314 D HA 0.097 4.736 4.640 -0.002 0.000 0.266 314 D C 0.495 176.911 176.300 0.192 0.000 1.182 314 D CA -0.436 53.658 54.000 0.157 0.000 1.088 314 D CB 0.406 41.284 40.800 0.130 0.000 1.186 314 D HN 0.233 nan 8.370 nan 0.000 0.618 315 E N -1.427 118.844 120.200 0.119 0.000 2.511 315 E HA 0.007 4.356 4.350 -0.002 0.000 0.196 315 E C 1.534 178.180 176.600 0.076 0.000 1.066 315 E CA 0.661 57.116 56.400 0.093 0.000 0.871 315 E CB -0.634 29.100 29.700 0.057 0.000 0.863 315 E HN 0.524 nan 8.360 nan 0.000 0.520 316 S N -1.259 114.481 115.700 0.066 0.000 2.548 316 S HA 0.099 4.568 4.470 -0.002 0.000 0.215 316 S C 0.262 174.765 174.600 -0.162 0.000 0.976 316 S CA -0.321 57.834 58.200 -0.076 0.000 0.908 316 S CB -0.323 62.768 63.200 -0.181 0.000 0.781 316 S HN 0.414 nan 8.310 nan 0.000 0.519 317 Y N 2.141 122.461 120.300 0.033 0.000 2.330 317 Y HA 0.585 5.133 4.550 -0.003 0.000 0.336 317 Y C 0.121 176.046 175.900 0.042 0.000 1.036 317 Y CA -1.016 57.105 58.100 0.035 0.000 1.125 317 Y CB 1.726 40.200 38.460 0.024 0.000 1.194 317 Y HN 0.144 nan 8.280 nan 0.000 0.469 318 V N 1.530 121.552 119.914 0.180 0.000 2.769 318 V HA 0.656 4.775 4.120 -0.002 0.000 0.312 318 V C -0.708 175.450 176.094 0.107 0.000 1.061 318 V CA -1.352 61.027 62.300 0.132 0.000 0.931 318 V CB 1.966 33.842 31.823 0.089 0.000 1.010 318 V HN 0.818 nan 8.190 nan 0.000 0.433 319 R N 3.481 124.024 120.500 0.071 0.000 2.312 319 R HA 0.680 5.019 4.340 -0.002 0.000 0.311 319 R C -1.205 175.051 176.300 -0.073 0.000 1.004 319 R CA -0.665 55.425 56.100 -0.015 0.000 0.902 319 R CB 1.085 31.379 30.300 -0.011 0.000 1.073 319 R HN 0.836 nan 8.270 nan 0.000 0.457 320 I N 3.712 124.095 120.570 -0.312 0.000 2.466 320 I HA 0.217 4.386 4.170 -0.002 0.000 0.289 320 I C -0.346 175.470 176.117 -0.502 0.000 1.026 320 I CA -0.667 60.400 61.300 -0.389 0.000 1.078 320 I CB 2.056 39.704 38.000 -0.587 0.000 1.249 320 I HN 0.582 nan 8.210 nan 0.000 0.429 321 T N 3.835 118.378 114.554 -0.018 0.000 2.744 321 T HA 0.208 4.557 4.350 -0.002 0.000 0.291 321 T C 0.473 175.387 174.700 0.357 0.000 0.957 321 T CA -0.354 61.844 62.100 0.163 0.000 1.002 321 T CB 0.734 69.788 68.868 0.311 0.000 0.919 321 T HN 0.518 nan 8.240 nan 0.000 0.468 322 T N 5.818 120.643 114.554 0.453 0.000 2.750 322 T HA 0.003 4.352 4.350 -0.002 0.000 0.277 322 T C 0.726 175.739 174.700 0.522 0.000 0.996 322 T CA 0.021 62.473 62.100 0.587 0.000 1.195 322 T CB 0.161 69.333 68.868 0.507 0.000 0.963 322 T HN 0.433 nan 8.240 nan 0.000 0.516 323 Q N 2.606 122.525 119.800 0.199 0.000 2.681 323 Q HA 0.430 4.769 4.340 -0.002 0.000 0.174 323 Q C 0.810 176.830 176.000 0.034 0.000 1.063 323 Q CA -0.640 55.158 55.803 -0.009 0.000 0.880 323 Q CB 0.444 28.919 28.738 -0.437 0.000 3.009 323 Q HN 0.555 nan 8.270 nan 0.000 0.427 324 R N 0.564 121.042 120.500 -0.036 0.000 2.679 324 R HA 0.089 4.428 4.340 -0.002 0.000 0.269 324 R C -1.480 174.814 176.300 -0.009 0.000 1.076 324 R CA -1.256 54.844 56.100 -0.001 0.000 1.160 324 R CB -0.402 29.888 30.300 -0.016 0.000 1.054 324 R HN 0.305 nan 8.270 nan 0.000 0.507 325 P HA -0.228 nan 4.420 nan 0.000 0.213 325 P C 0.907 178.208 177.300 0.001 0.000 1.170 325 P CA 1.764 64.861 63.100 -0.005 0.000 0.898 325 P CB 0.014 31.729 31.700 0.025 0.000 0.787 326 A N -0.636 122.198 122.820 0.023 0.000 1.958 326 A HA -0.328 3.991 4.320 -0.002 0.000 0.221 326 A C 2.281 179.905 177.584 0.067 0.000 1.178 326 A CA 2.171 54.233 52.037 0.042 0.000 0.642 326 A CB -1.558 17.466 19.000 0.041 0.000 0.816 326 A HN 0.222 nan 8.150 nan 0.000 0.453 327 Q N -0.749 119.093 119.800 0.070 0.000 2.123 327 Q HA -0.108 4.231 4.340 -0.002 0.000 0.199 327 Q C 1.890 178.029 176.000 0.233 0.000 0.966 327 Q CA 1.333 57.237 55.803 0.167 0.000 0.845 327 Q CB -0.075 28.736 28.738 0.121 0.000 0.907 327 Q HN 0.685 nan 8.270 nan 0.000 0.439 328 N N 0.225 118.934 118.700 0.014 0.000 2.106 328 N HA -0.190 4.550 4.740 -0.002 0.000 0.188 328 N C 1.643 177.137 175.510 -0.027 0.000 1.029 328 N CA 1.121 53.986 53.050 -0.307 0.000 0.848 328 N CB -0.297 37.716 38.487 -0.791 0.000 1.007 328 N HN 0.162 nan 8.380 nan 0.000 0.423 329 Q N 0.789 120.607 119.800 0.031 0.000 2.030 329 Q HA -0.063 4.276 4.340 -0.002 0.000 0.204 329 Q C 1.811 177.892 176.000 0.134 0.000 0.986 329 Q CA 1.095 56.955 55.803 0.094 0.000 0.843 329 Q CB -0.529 28.252 28.738 0.071 0.000 0.904 329 Q HN 0.282 nan 8.270 nan 0.000 0.420 330 L N -0.078 121.228 121.223 0.139 0.000 2.362 330 L HA 0.013 4.352 4.340 -0.002 0.000 0.219 330 L C 1.776 178.723 176.870 0.129 0.000 1.134 330 L CA 1.434 56.355 54.840 0.135 0.000 0.807 330 L CB -0.676 41.476 42.059 0.154 0.000 0.927 330 L HN 0.433 nan 8.230 nan 0.000 0.447 331 F N -1.091 118.867 119.950 0.014 0.000 2.335 331 F HA -0.056 4.469 4.527 -0.003 0.000 0.296 331 F C 2.063 177.840 175.800 -0.039 0.000 1.091 331 F CA 0.802 58.748 58.000 -0.090 0.000 1.399 331 F CB 0.133 38.971 39.000 -0.270 0.000 1.067 331 F HN -0.022 nan 8.300 nan 0.000 0.520 332 I N 1.101 121.887 120.570 0.359 0.000 2.286 332 I HA -0.261 3.908 4.170 -0.002 0.000 0.248 332 I C 2.075 178.203 176.117 0.018 0.000 1.115 332 I CA 1.420 62.864 61.300 0.239 0.000 1.392 332 I CB -1.058 37.098 38.000 0.259 0.000 1.065 332 I HN 0.251 nan 8.210 nan 0.000 0.418 333 K N 1.142 121.527 120.400 -0.024 0.000 2.001 333 K HA -0.086 4.233 4.320 -0.002 0.000 0.208 333 K C 2.305 178.747 176.600 -0.263 0.000 1.048 333 K CA 1.415 57.654 56.287 -0.082 0.000 0.932 333 K CB -0.306 32.176 32.500 -0.030 0.000 0.715 333 K HN 0.226 nan 8.250 nan 0.000 0.437 334 A N 2.035 124.543 122.820 -0.521 0.000 1.915 334 A HA -0.236 4.083 4.320 -0.002 0.000 0.220 334 A C 2.180 179.485 177.584 -0.464 0.000 1.198 334 A CA 1.749 53.202 52.037 -0.974 0.000 0.647 334 A CB -0.736 17.711 19.000 -0.922 0.000 0.825 334 A HN 0.257 nan 8.150 nan 0.000 0.456 335 L N -0.372 120.593 121.223 -0.430 0.000 2.005 335 L HA -0.089 4.250 4.340 -0.002 0.000 0.207 335 L C 2.275 179.118 176.870 -0.045 0.000 1.072 335 L CA 2.675 57.364 54.840 -0.252 0.000 0.744 335 L CB -0.972 40.914 42.059 -0.289 0.000 0.895 335 L HN 0.595 nan 8.230 nan 0.000 0.433 336 E N -1.237 118.935 120.200 -0.046 0.000 2.086 336 E HA -0.279 4.070 4.350 -0.002 0.000 0.200 336 E C 1.898 178.498 176.600 0.000 0.000 1.012 336 E CA 2.195 58.590 56.400 -0.009 0.000 0.812 336 E CB -0.121 29.578 29.700 -0.002 0.000 0.743 336 E HN 0.568 nan 8.360 nan 0.000 0.453 337 T N 0.222 114.786 114.554 0.017 0.000 2.759 337 T HA -0.176 4.173 4.350 -0.002 0.000 0.269 337 T C 1.315 176.051 174.700 0.060 0.000 1.042 337 T CA 1.242 63.401 62.100 0.098 0.000 1.140 337 T CB -0.417 68.581 68.868 0.216 0.000 0.864 337 T HN 0.248 nan 8.240 nan 0.000 0.455 338 F N 1.865 121.696 119.950 -0.198 0.000 2.051 338 F HA -0.049 4.477 4.527 -0.002 0.000 0.296 338 F C 1.986 177.606 175.800 -0.300 0.000 1.122 338 F CA 1.191 58.864 58.000 -0.545 0.000 1.201 338 F CB -0.667 37.960 39.000 -0.621 0.000 0.978 338 F HN 0.022 nan 8.300 nan 0.000 0.472 339 L N 0.618 121.737 121.223 -0.172 0.000 2.089 339 L HA -0.269 4.070 4.340 -0.002 0.000 0.213 339 L C 2.397 179.112 176.870 -0.259 0.000 1.079 339 L CA 2.056 56.766 54.840 -0.216 0.000 0.758 339 L CB -1.187 40.842 42.059 -0.050 0.000 0.891 339 L HN 0.394 nan 8.230 nan 0.000 0.433 340 E N 0.633 120.725 120.200 -0.180 0.000 2.526 340 E HA -0.078 4.271 4.350 -0.002 0.000 0.198 340 E C 0.324 176.818 176.600 -0.176 0.000 1.091 340 E CA 0.338 56.657 56.400 -0.136 0.000 0.880 340 E CB 0.162 29.823 29.700 -0.065 0.000 0.873 340 E HN 0.491 nan 8.360 nan 0.000 0.527 341 K N 0.000 120.214 120.400 -0.309 0.000 2.780 341 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 341 K CA 0.000 56.105 56.287 -0.303 0.000 0.838 341 K CB 0.000 32.300 32.500 -0.333 0.000 1.064 341 K HN 0.000 nan 8.250 nan 0.000 0.543