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 1ga0_1_A DATA FIRST_RESID 2 DATA SEQUENCE PVSEKQLAEV VANTVTPLMK AQSVPGMAVA VIYQGKPHYY TFGKADIAAN DATA SEQUENCE KPVTPQTLFE LGSISKTFTG VLGGDAIARG EISLDDPVTR YWPQLTGKQW DATA SEQUENCE QGIRMLDLAT YTAGGLPLQV PDEVTDNASL LRFYQNWQPQ WKPGTTRLYA DATA SEQUENCE NASIGLFGAL AVKPSGMPYE QAMTTRVLKP LKLDHTWINV PKAEEAHYAW DATA SEQUENCE GYRDGKAVRA VRVSPGMLDA QAYGVKTNVQ DMANWVMANM APENVADASL DATA SEQUENCE KQGIALAQSR YWRIGSMYQG LGWEMLNWPV EANTVVEGSD SKVALAPLPV DATA SEQUENCE AEVNPPAPPV KASWVHKTGS TGGFGSYVAF IPEKQIGIVM LANTSYPNPA DATA SEQUENCE RVEAAYHILE ALQ 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.371 177.300 0.118 0.000 1.155 2 P CA 0.000 63.164 63.100 0.107 0.000 0.800 2 P CB 0.000 31.731 31.700 0.052 0.000 0.726 3 V N 1.618 121.620 119.914 0.147 0.000 2.655 3 V HA 0.250 4.359 4.120 -0.018 0.000 0.300 3 V C 1.437 177.615 176.094 0.140 0.000 1.044 3 V CA 0.789 63.132 62.300 0.072 0.000 1.095 3 V CB 1.181 32.962 31.823 -0.070 0.000 0.952 3 V HN 0.721 nan 8.190 nan 0.000 0.485 4 S N 2.975 118.722 115.700 0.078 0.000 2.645 4 S HA 0.258 4.717 4.470 -0.018 0.000 0.266 4 S C 0.866 175.516 174.600 0.083 0.000 1.258 4 S CA -0.428 57.825 58.200 0.088 0.000 0.990 4 S CB 1.003 64.236 63.200 0.056 0.000 0.967 4 S HN 0.721 nan 8.310 nan 0.000 0.556 5 E N 0.512 120.770 120.200 0.097 0.000 2.110 5 E HA -0.160 4.179 4.350 -0.018 0.000 0.193 5 E C 1.960 178.612 176.600 0.087 0.000 0.988 5 E CA 1.187 57.646 56.400 0.098 0.000 0.804 5 E CB -0.118 29.667 29.700 0.142 0.000 0.745 5 E HN 0.764 nan 8.360 nan 0.000 0.458 6 K N 0.817 121.260 120.400 0.072 0.000 2.032 6 K HA -0.242 4.067 4.320 -0.018 0.000 0.209 6 K C 2.079 178.700 176.600 0.035 0.000 1.048 6 K CA 1.627 57.950 56.287 0.060 0.000 0.927 6 K CB 0.064 32.593 32.500 0.048 0.000 0.712 6 K HN 0.074 nan 8.250 nan 0.000 0.441 7 Q N 0.180 119.990 119.800 0.017 0.000 2.119 7 Q HA -0.145 4.184 4.340 -0.018 0.000 0.201 7 Q C 2.117 178.088 176.000 -0.049 0.000 0.972 7 Q CA 1.167 56.963 55.803 -0.012 0.000 0.847 7 Q CB -0.102 28.627 28.738 -0.016 0.000 0.903 7 Q HN 0.259 nan 8.270 nan 0.000 0.433 8 L N 0.758 121.941 121.223 -0.066 0.000 2.046 8 L HA -0.121 4.208 4.340 -0.018 0.000 0.208 8 L C 2.148 178.924 176.870 -0.156 0.000 1.077 8 L CA 2.110 56.869 54.840 -0.135 0.000 0.747 8 L CB -0.867 41.096 42.059 -0.159 0.000 0.896 8 L HN 0.122 nan 8.230 nan 0.000 0.432 9 A N -0.770 122.018 122.820 -0.053 0.000 1.940 9 A HA -0.236 4.073 4.320 -0.018 0.000 0.219 9 A C 2.148 179.663 177.584 -0.114 0.000 1.176 9 A CA 1.930 53.911 52.037 -0.093 0.000 0.631 9 A CB -0.604 18.487 19.000 0.152 0.000 0.814 9 A HN 0.652 nan 8.150 nan 0.000 0.446 10 E N -0.467 119.706 120.200 -0.045 0.000 2.046 10 E HA -0.093 4.246 4.350 -0.018 0.000 0.190 10 E C 1.997 178.578 176.600 -0.031 0.000 0.982 10 E CA 1.120 57.510 56.400 -0.017 0.000 0.800 10 E CB -0.301 29.401 29.700 0.002 0.000 0.756 10 E HN 0.378 nan 8.360 nan 0.000 0.449 11 V N 1.280 121.159 119.914 -0.059 0.000 2.287 11 V HA -0.255 3.854 4.120 -0.018 0.000 0.248 11 V C 2.364 178.431 176.094 -0.045 0.000 1.053 11 V CA 1.463 63.739 62.300 -0.040 0.000 1.027 11 V CB -0.419 31.351 31.823 -0.088 0.000 0.646 11 V HN 0.131 nan 8.190 nan 0.000 0.447 12 V N 0.142 119.967 119.914 -0.150 0.000 2.307 12 V HA -0.228 3.881 4.120 -0.018 0.000 0.245 12 V C 2.693 178.758 176.094 -0.048 0.000 1.045 12 V CA 1.986 64.192 62.300 -0.157 0.000 1.024 12 V CB -1.169 30.375 31.823 -0.465 0.000 0.651 12 V HN 0.556 nan 8.190 nan 0.000 0.449 13 A N 0.626 123.455 122.820 0.016 0.000 1.902 13 A HA -0.223 4.086 4.320 -0.018 0.000 0.217 13 A C 1.991 179.595 177.584 0.034 0.000 1.181 13 A CA 2.027 54.151 52.037 0.145 0.000 0.623 13 A CB -0.702 18.405 19.000 0.178 0.000 0.818 13 A HN 0.594 nan 8.150 nan 0.000 0.443 14 N N -0.445 118.265 118.700 0.018 0.000 2.453 14 N HA -0.067 4.662 4.740 -0.018 0.000 0.183 14 N C 1.370 176.866 175.510 -0.023 0.000 1.041 14 N CA 1.675 54.729 53.050 0.007 0.000 0.900 14 N CB -0.369 38.133 38.487 0.026 0.000 0.961 14 N HN 0.554 nan 8.380 nan 0.000 0.443 15 T N -0.365 114.173 114.554 -0.026 0.000 3.004 15 T HA 0.104 4.443 4.350 -0.018 0.000 0.243 15 T C 2.156 176.790 174.700 -0.110 0.000 1.020 15 T CA 0.171 62.244 62.100 -0.044 0.000 1.145 15 T CB -0.024 68.881 68.868 0.062 0.000 0.876 15 T HN -0.102 nan 8.240 nan 0.000 0.449 16 V N 2.107 121.906 119.914 -0.192 0.000 2.358 16 V HA -0.161 3.948 4.120 -0.018 0.000 0.246 16 V C 2.795 178.669 176.094 -0.367 0.000 1.047 16 V CA 1.922 64.006 62.300 -0.361 0.000 1.035 16 V CB -1.186 30.191 31.823 -0.744 0.000 0.658 16 V HN 0.511 nan 8.190 nan 0.000 0.452 17 T N 0.556 114.935 114.554 -0.292 0.000 2.652 17 T HA -0.133 4.206 4.350 -0.018 0.000 0.267 17 T C -0.003 174.626 174.700 -0.119 0.000 1.039 17 T CA 2.161 64.165 62.100 -0.161 0.000 1.153 17 T CB -1.261 67.587 68.868 -0.033 0.000 0.863 17 T HN 0.438 nan 8.240 nan 0.000 0.428 18 P HA 0.012 nan 4.420 nan 0.000 0.218 18 P C 1.597 178.834 177.300 -0.105 0.000 1.149 18 P CA 0.450 63.500 63.100 -0.084 0.000 0.817 18 P CB -0.134 31.521 31.700 -0.076 0.000 0.785 19 L N -1.172 119.969 121.223 -0.136 0.000 2.017 19 L HA -0.116 4.213 4.340 -0.018 0.000 0.208 19 L C 2.240 178.978 176.870 -0.220 0.000 1.073 19 L CA 2.040 56.783 54.840 -0.163 0.000 0.745 19 L CB -1.186 40.772 42.059 -0.168 0.000 0.894 19 L HN -0.118 nan 8.230 nan 0.000 0.432 20 M N -0.538 118.924 119.600 -0.229 0.000 2.159 20 M HA -0.192 4.277 4.480 -0.018 0.000 0.263 20 M C 2.034 178.248 176.300 -0.143 0.000 1.063 20 M CA 2.093 57.264 55.300 -0.214 0.000 1.110 20 M CB -0.319 32.178 32.600 -0.171 0.000 1.374 20 M HN 0.298 nan 8.290 nan 0.000 0.411 21 K N 0.738 121.074 120.400 -0.107 0.000 2.062 21 K HA 0.084 4.393 4.320 -0.018 0.000 0.205 21 K C 1.807 178.365 176.600 -0.069 0.000 1.051 21 K CA 1.633 57.876 56.287 -0.072 0.000 0.941 21 K CB -1.022 31.447 32.500 -0.052 0.000 0.719 21 K HN 0.149 nan 8.250 nan 0.000 0.440 22 A N 0.879 123.652 122.820 -0.077 0.000 1.969 22 A HA -0.084 4.225 4.320 -0.018 0.000 0.218 22 A C 1.742 179.293 177.584 -0.056 0.000 1.169 22 A CA 1.199 53.201 52.037 -0.058 0.000 0.635 22 A CB -0.308 18.660 19.000 -0.055 0.000 0.810 22 A HN 0.372 nan 8.150 nan 0.000 0.445 23 Q N -0.613 119.129 119.800 -0.096 0.000 2.247 23 Q HA 0.183 4.512 4.340 -0.018 0.000 0.204 23 Q C -0.038 175.919 176.000 -0.072 0.000 0.872 23 Q CA 0.519 56.273 55.803 -0.082 0.000 0.951 23 Q CB 0.315 28.946 28.738 -0.178 0.000 1.099 23 Q HN 0.546 nan 8.270 nan 0.000 0.501 24 S N 0.168 115.822 115.700 -0.076 0.000 3.631 24 S HA -0.105 4.354 4.470 -0.018 0.000 0.366 24 S C 0.113 174.674 174.600 -0.064 0.000 0.993 24 S CA 0.287 58.451 58.200 -0.059 0.000 1.167 24 S CB -1.663 61.519 63.200 -0.030 0.000 0.909 24 S HN 0.212 nan 8.310 nan 0.000 0.478 25 V N 1.518 121.370 119.914 -0.104 0.000 2.408 25 V HA 0.154 4.263 4.120 -0.018 0.000 0.267 25 V C -0.763 175.309 176.094 -0.037 0.000 1.047 25 V CA -1.514 60.739 62.300 -0.079 0.000 0.937 25 V CB 0.993 32.708 31.823 -0.181 0.000 0.999 25 V HN 0.191 nan 8.190 nan 0.000 0.472 26 P HA 0.040 nan 4.420 nan 0.000 0.215 26 P C 0.641 177.982 177.300 0.067 0.000 1.157 26 P CA 1.098 64.173 63.100 -0.042 0.000 0.863 26 P CB 0.259 31.866 31.700 -0.156 0.000 0.787 27 G N -1.764 107.133 108.800 0.160 0.000 2.704 27 G HA2 0.667 4.616 3.960 -0.018 0.000 0.293 27 G HA3 0.667 4.616 3.960 -0.018 0.000 0.293 27 G C -1.975 173.133 174.900 0.347 0.000 1.421 27 G CA -0.370 44.887 45.100 0.262 0.000 0.870 27 G HN 0.024 nan 8.290 nan 0.000 0.492 28 M N 0.872 120.696 119.600 0.374 0.000 2.413 28 M HA 0.679 5.148 4.480 -0.018 0.000 0.287 28 M C -1.447 175.081 176.300 0.379 0.000 1.186 28 M CA -0.762 54.720 55.300 0.303 0.000 0.927 28 M CB 2.261 34.953 32.600 0.153 0.000 1.715 28 M HN 0.918 nan 8.290 nan 0.000 0.478 29 A N 3.970 126.886 122.820 0.161 0.000 2.304 29 A HA 0.782 5.091 4.320 -0.018 0.000 0.314 29 A C -1.478 176.222 177.584 0.195 0.000 1.187 29 A CA -0.553 51.611 52.037 0.212 0.000 0.810 29 A CB 1.163 20.255 19.000 0.153 0.000 1.183 29 A HN 0.586 nan 8.150 nan 0.000 0.487 30 V N 1.221 121.348 119.914 0.356 0.000 2.680 30 V HA 0.839 4.948 4.120 -0.018 0.000 0.309 30 V C 0.189 176.523 176.094 0.400 0.000 1.052 30 V CA -0.258 62.261 62.300 0.366 0.000 0.908 30 V CB 1.801 33.897 31.823 0.454 0.000 1.001 30 V HN 1.313 nan 8.190 nan 0.000 0.431 31 A N 3.693 126.698 122.820 0.309 0.000 2.398 31 A HA 0.866 5.175 4.320 -0.018 0.000 0.301 31 A C -1.225 176.459 177.584 0.165 0.000 1.041 31 A CA -0.513 51.650 52.037 0.210 0.000 0.711 31 A CB 1.812 20.936 19.000 0.207 0.000 1.240 31 A HN 0.653 nan 8.150 nan 0.000 0.420 32 V N 4.024 124.041 119.914 0.173 0.000 2.495 32 V HA 0.391 4.500 4.120 -0.018 0.000 0.298 32 V C -0.493 175.707 176.094 0.176 0.000 1.031 32 V CA -0.604 61.795 62.300 0.165 0.000 0.871 32 V CB 1.538 33.475 31.823 0.189 0.000 0.988 32 V HN 0.719 nan 8.190 nan 0.000 0.432 33 I N 5.416 126.047 120.570 0.102 0.000 2.315 33 I HA 0.450 4.609 4.170 -0.018 0.000 0.291 33 I C -0.690 175.550 176.117 0.205 0.000 1.006 33 I CA -0.374 60.981 61.300 0.091 0.000 1.265 33 I CB 0.591 38.568 38.000 -0.038 0.000 1.387 33 I HN 0.709 nan 8.210 nan 0.000 0.475 34 Y N 5.560 125.931 120.300 0.118 0.000 2.436 34 Y HA 0.235 4.774 4.550 -0.019 0.000 0.327 34 Y C -0.141 175.835 175.900 0.127 0.000 1.138 34 Y CA -1.029 57.110 58.100 0.064 0.000 1.042 34 Y CB 1.269 39.700 38.460 -0.048 0.000 1.302 34 Y HN 0.716 nan 8.280 nan 0.000 0.439 35 Q N 4.445 124.038 119.800 -0.345 0.000 2.463 35 Q HA -0.204 4.125 4.340 -0.018 0.000 0.299 35 Q C 0.970 176.872 176.000 -0.163 0.000 1.353 35 Q CA 1.324 56.912 55.803 -0.358 0.000 0.828 35 Q CB -1.598 26.822 28.738 -0.530 0.000 1.157 35 Q HN 1.679 nan 8.270 nan 0.000 0.436 36 G N -0.091 108.638 108.800 -0.117 0.000 2.162 36 G HA2 -0.376 3.573 3.960 -0.018 0.000 0.260 36 G HA3 -0.376 3.573 3.960 -0.018 0.000 0.260 36 G C 0.040 174.871 174.900 -0.114 0.000 0.976 36 G CA 1.014 46.049 45.100 -0.108 0.000 0.655 36 G HN 0.640 nan 8.290 nan 0.000 0.533 37 K N -0.932 119.395 120.400 -0.121 0.000 2.555 37 K HA 0.768 5.077 4.320 -0.018 0.000 0.279 37 K C -3.438 172.972 176.600 -0.317 0.000 0.986 37 K CA -2.177 53.982 56.287 -0.214 0.000 0.880 37 K CB 2.835 35.177 32.500 -0.263 0.000 1.474 37 K HN 0.019 nan 8.250 nan 0.000 0.433 38 P HA 0.250 nan 4.420 nan 0.000 0.286 38 P C -1.234 175.522 177.300 -0.907 0.000 1.261 38 P CA -0.258 62.514 63.100 -0.548 0.000 0.821 38 P CB 0.767 32.132 31.700 -0.559 0.000 1.013 39 H N 1.992 120.735 119.070 -0.545 0.000 2.658 39 H HA 0.308 4.854 4.556 -0.018 0.000 0.337 39 H C -0.613 174.258 175.328 -0.762 0.000 1.009 39 H CA -0.228 55.514 56.048 -0.509 0.000 1.231 39 H CB 0.993 30.671 29.762 -0.141 0.000 1.508 39 H HN 0.402 nan 8.280 nan 0.000 0.517 40 Y N 2.006 122.029 120.300 -0.462 0.000 2.387 40 Y HA 0.321 4.860 4.550 -0.019 0.000 0.336 40 Y C -0.579 174.858 175.900 -0.772 0.000 1.067 40 Y CA -0.703 57.139 58.100 -0.430 0.000 1.114 40 Y CB 1.110 39.453 38.460 -0.195 0.000 1.208 40 Y HN 0.453 nan 8.280 nan 0.000 0.458 41 Y N 0.255 120.700 120.300 0.242 0.000 2.361 41 Y HA 0.511 5.050 4.550 -0.018 0.000 0.328 41 Y C -0.254 175.653 175.900 0.011 0.000 1.044 41 Y CA -1.374 56.760 58.100 0.057 0.000 1.085 41 Y CB 1.982 40.547 38.460 0.175 0.000 1.194 41 Y HN 0.566 nan 8.280 nan 0.000 0.438 42 T N -0.078 114.397 114.554 -0.131 0.000 2.863 42 T HA 0.878 5.217 4.350 -0.018 0.000 0.285 42 T C -1.082 173.424 174.700 -0.324 0.000 1.009 42 T CA -0.748 61.343 62.100 -0.016 0.000 0.989 42 T CB 1.335 70.245 68.868 0.071 0.000 1.004 42 T HN 0.242 nan 8.240 nan 0.000 0.455 43 F N 0.265 120.318 119.950 0.171 0.000 2.588 43 F HA 0.761 5.276 4.527 -0.019 0.000 0.310 43 F C 1.083 176.962 175.800 0.131 0.000 1.082 43 F CA -0.032 58.048 58.000 0.133 0.000 0.929 43 F CB 1.750 40.816 39.000 0.109 0.000 1.254 43 F HN 1.217 nan 8.300 nan 0.000 0.455 44 G N 2.000 110.966 108.800 0.276 0.000 2.601 44 G HA2 -0.122 3.827 3.960 -0.018 0.000 0.252 44 G HA3 -0.122 3.827 3.960 -0.018 0.000 0.252 44 G C -1.198 173.797 174.900 0.158 0.000 1.294 44 G CA -0.727 44.485 45.100 0.187 0.000 0.912 44 G HN 0.538 nan 8.290 nan 0.000 0.574 45 K N 0.184 120.663 120.400 0.132 0.000 2.207 45 K HA 0.729 5.038 4.320 -0.018 0.000 0.255 45 K C 1.036 177.737 176.600 0.169 0.000 0.941 45 K CA -0.136 56.225 56.287 0.124 0.000 0.825 45 K CB 1.585 34.125 32.500 0.067 0.000 1.119 45 K HN 0.970 nan 8.250 nan 0.000 0.430 46 A N 1.188 124.109 122.820 0.169 0.000 2.030 46 A HA -0.020 4.289 4.320 -0.018 0.000 0.215 46 A C 0.179 177.921 177.584 0.263 0.000 1.164 46 A CA 1.022 53.157 52.037 0.163 0.000 0.697 46 A CB 0.171 19.228 19.000 0.096 0.000 0.827 46 A HN 0.651 nan 8.150 nan 0.000 0.457 47 D N -0.880 119.675 120.400 0.260 0.000 2.479 47 D HA 0.370 4.999 4.640 -0.018 0.000 0.246 47 D C 0.605 177.026 176.300 0.202 0.000 1.336 47 D CA -0.428 53.774 54.000 0.336 0.000 0.967 47 D CB 0.753 41.740 40.800 0.312 0.000 1.275 47 D HN 0.123 nan 8.370 nan 0.000 0.577 48 I N 2.126 122.802 120.570 0.177 0.000 2.142 48 I HA -0.217 3.941 4.170 -0.018 0.000 0.240 48 I C 2.439 178.563 176.117 0.013 0.000 1.078 48 I CA 1.268 62.568 61.300 0.001 0.000 1.343 48 I CB -0.108 37.773 38.000 -0.199 0.000 1.046 48 I HN 0.430 nan 8.210 nan 0.000 0.405 49 A N 0.672 123.505 122.820 0.022 0.000 1.933 49 A HA -0.090 4.219 4.320 -0.018 0.000 0.218 49 A C 2.405 179.992 177.584 0.005 0.000 1.175 49 A CA 1.803 53.834 52.037 -0.010 0.000 0.628 49 A CB -0.693 18.276 19.000 -0.051 0.000 0.814 49 A HN 0.449 nan 8.150 nan 0.000 0.444 50 A N -1.298 121.542 122.820 0.034 0.000 2.208 50 A HA 0.191 4.500 4.320 -0.018 0.000 0.209 50 A C 1.009 178.620 177.584 0.046 0.000 1.161 50 A CA 0.997 53.060 52.037 0.044 0.000 0.782 50 A CB -0.536 18.509 19.000 0.076 0.000 0.816 50 A HN 0.849 nan 8.150 nan 0.000 0.477 51 N N -1.065 117.663 118.700 0.047 0.000 2.754 51 N HA -0.162 4.567 4.740 -0.018 0.000 0.248 51 N C -0.698 174.846 175.510 0.057 0.000 1.093 51 N CA 1.154 54.229 53.050 0.042 0.000 0.699 51 N CB -1.753 36.750 38.487 0.027 0.000 1.016 51 N HN 0.623 nan 8.380 nan 0.000 0.552 52 K N 0.706 121.154 120.400 0.080 0.000 2.201 52 K HA 0.365 4.674 4.320 -0.018 0.000 0.278 52 K C -2.258 174.400 176.600 0.096 0.000 1.027 52 K CA -1.595 54.744 56.287 0.086 0.000 0.909 52 K CB 1.186 33.747 32.500 0.101 0.000 1.062 52 K HN 0.195 nan 8.250 nan 0.000 0.465 53 P HA 0.091 nan 4.420 nan 0.000 0.279 53 P C -0.377 176.998 177.300 0.124 0.000 1.252 53 P CA -0.520 62.639 63.100 0.100 0.000 0.811 53 P CB 0.943 32.690 31.700 0.078 0.000 1.035 54 V N 2.156 122.166 119.914 0.159 0.000 2.637 54 V HA 0.280 4.389 4.120 -0.018 0.000 0.296 54 V C 1.186 177.379 176.094 0.165 0.000 1.046 54 V CA 0.702 63.129 62.300 0.211 0.000 1.066 54 V CB 0.450 32.472 31.823 0.332 0.000 0.968 54 V HN 0.897 nan 8.190 nan 0.000 0.483 55 T N 2.456 117.104 114.554 0.156 0.000 2.864 55 T HA 0.491 4.830 4.350 -0.018 0.000 0.289 55 T C -2.456 172.284 174.700 0.066 0.000 1.082 55 T CA -1.974 60.178 62.100 0.087 0.000 1.009 55 T CB 2.108 71.013 68.868 0.061 0.000 1.234 55 T HN 0.312 nan 8.240 nan 0.000 0.526 56 P HA 0.082 nan 4.420 nan 0.000 0.234 56 P C 0.919 178.131 177.300 -0.147 0.000 1.167 56 P CA 0.779 63.788 63.100 -0.152 0.000 0.763 56 P CB 0.045 31.541 31.700 -0.339 0.000 0.835 57 Q N -2.132 117.595 119.800 -0.122 0.000 2.319 57 Q HA 0.092 4.421 4.340 -0.018 0.000 0.209 57 Q C 0.220 176.149 176.000 -0.118 0.000 0.884 57 Q CA 0.239 55.895 55.803 -0.246 0.000 0.938 57 Q CB -0.030 28.425 28.738 -0.472 0.000 1.098 57 Q HN 0.138 nan 8.270 nan 0.000 0.517 58 T N 2.126 116.717 114.554 0.062 0.000 2.902 58 T HA 0.126 4.465 4.350 -0.018 0.000 0.301 58 T C 0.062 174.818 174.700 0.093 0.000 1.012 58 T CA 0.311 62.465 62.100 0.090 0.000 1.151 58 T CB 0.372 69.281 68.868 0.069 0.000 0.946 58 T HN 0.118 nan 8.240 nan 0.000 0.542 59 L N 3.898 125.134 121.223 0.023 0.000 2.292 59 L HA 0.546 4.875 4.340 -0.018 0.000 0.284 59 L C -0.448 176.377 176.870 -0.075 0.000 1.065 59 L CA -0.560 54.287 54.840 0.012 0.000 0.806 59 L CB 0.484 42.480 42.059 -0.105 0.000 1.175 59 L HN 0.535 nan 8.230 nan 0.000 0.431 60 F N 0.430 120.395 119.950 0.024 0.000 2.579 60 F HA 0.399 4.914 4.527 -0.020 0.000 0.324 60 F C 0.284 175.849 175.800 -0.391 0.000 1.058 60 F CA -0.848 57.153 58.000 0.003 0.000 0.944 60 F CB 1.567 40.720 39.000 0.256 0.000 1.245 60 F HN 0.371 nan 8.300 nan 0.000 0.477 61 E N 1.864 121.617 120.200 -0.745 0.000 2.200 61 E HA 0.249 4.588 4.350 -0.018 0.000 0.283 61 E C 0.427 176.933 176.600 -0.156 0.000 1.015 61 E CA -0.137 55.932 56.400 -0.551 0.000 0.819 61 E CB 1.116 30.352 29.700 -0.773 0.000 1.081 61 E HN 0.596 nan 8.360 nan 0.000 0.397 62 L N 2.763 123.927 121.223 -0.098 0.000 2.313 62 L HA 0.040 4.369 4.340 -0.018 0.000 0.214 62 L C 1.418 178.313 176.870 0.042 0.000 1.119 62 L CA 0.722 55.568 54.840 0.010 0.000 0.809 62 L CB -0.709 41.345 42.059 -0.008 0.000 0.933 62 L HN 0.921 nan 8.230 nan 0.000 0.449 63 G N 0.152 108.954 108.800 0.004 0.000 2.583 63 G HA2 -0.384 3.565 3.960 -0.018 0.000 0.292 63 G HA3 -0.384 3.565 3.960 -0.018 0.000 0.292 63 G C 0.790 175.728 174.900 0.062 0.000 1.203 63 G CA 0.319 45.447 45.100 0.046 0.000 0.987 63 G HN 0.195 nan 8.290 nan 0.000 0.554 64 S N 0.455 116.217 115.700 0.102 0.000 2.507 64 S HA 0.064 4.523 4.470 -0.018 0.000 0.235 64 S C 2.237 176.909 174.600 0.121 0.000 0.988 64 S CA 1.243 59.526 58.200 0.138 0.000 0.944 64 S CB -0.224 63.106 63.200 0.218 0.000 0.762 64 S HN 0.462 nan 8.310 nan 0.000 0.526 65 I N 1.199 121.829 120.570 0.101 0.000 3.001 65 I HA -0.087 4.072 4.170 -0.018 0.000 0.268 65 I C 1.864 178.057 176.117 0.127 0.000 1.267 65 I CA 0.425 61.775 61.300 0.084 0.000 1.472 65 I CB -0.299 37.777 38.000 0.126 0.000 1.089 65 I HN 0.186 nan 8.210 nan 0.000 0.468 66 S N 0.844 116.613 115.700 0.115 0.000 2.419 66 S HA -0.150 4.309 4.470 -0.018 0.000 0.233 66 S C 1.884 176.597 174.600 0.189 0.000 1.016 66 S CA 1.086 59.361 58.200 0.124 0.000 0.974 66 S CB -0.145 63.059 63.200 0.007 0.000 0.786 66 S HN 0.453 nan 8.310 nan 0.000 0.492 67 K N 0.917 121.392 120.400 0.126 0.000 2.209 67 K HA -0.089 4.220 4.320 -0.018 0.000 0.204 67 K C 2.429 179.061 176.600 0.053 0.000 1.048 67 K CA 1.575 57.932 56.287 0.117 0.000 0.940 67 K CB -0.430 32.153 32.500 0.139 0.000 0.729 67 K HN 0.600 nan 8.250 nan 0.000 0.451 68 T N -1.237 113.261 114.554 -0.093 0.000 2.867 68 T HA -0.096 4.243 4.350 -0.018 0.000 0.268 68 T C 1.728 176.460 174.700 0.053 0.000 1.057 68 T CA 0.790 62.672 62.100 -0.362 0.000 1.136 68 T CB -0.339 67.921 68.868 -1.013 0.000 0.874 68 T HN 0.010 nan 8.240 nan 0.000 0.466 69 F N 2.119 122.108 119.950 0.065 0.000 2.206 69 F HA 0.063 4.577 4.527 -0.021 0.000 0.298 69 F C 2.968 178.832 175.800 0.107 0.000 1.090 69 F CA 1.224 59.229 58.000 0.008 0.000 1.323 69 F CB -1.056 37.771 39.000 -0.287 0.000 1.028 69 F HN 0.136 nan 8.300 nan 0.000 0.492 70 T N -0.572 114.179 114.554 0.328 0.000 2.708 70 T HA -0.140 4.199 4.350 -0.018 0.000 0.266 70 T C 2.388 177.269 174.700 0.302 0.000 1.037 70 T CA 1.478 63.777 62.100 0.332 0.000 1.146 70 T CB -1.044 68.007 68.868 0.306 0.000 0.865 70 T HN 0.430 nan 8.240 nan 0.000 0.435 71 G N 0.941 109.892 108.800 0.251 0.000 2.418 71 G HA2 -0.175 3.773 3.960 -0.018 0.000 0.217 71 G HA3 -0.175 3.773 3.960 -0.018 0.000 0.217 71 G C 1.702 176.759 174.900 0.261 0.000 1.158 71 G CA 0.881 46.127 45.100 0.244 0.000 0.771 71 G HN 0.436 nan 8.290 nan 0.000 0.545 72 V N 0.572 120.649 119.914 0.271 0.000 2.358 72 V HA -0.094 4.015 4.120 -0.018 0.000 0.246 72 V C 2.659 178.876 176.094 0.206 0.000 1.047 72 V CA 1.501 63.961 62.300 0.266 0.000 1.035 72 V CB -0.331 31.718 31.823 0.377 0.000 0.658 72 V HN 0.345 nan 8.190 nan 0.000 0.452 73 L N 1.320 122.654 121.223 0.185 0.000 2.083 73 L HA -0.013 4.316 4.340 -0.018 0.000 0.209 73 L C 2.270 179.179 176.870 0.065 0.000 1.083 73 L CA 2.364 57.257 54.840 0.088 0.000 0.752 73 L CB -1.169 40.899 42.059 0.014 0.000 0.899 73 L HN 0.264 nan 8.230 nan 0.000 0.433 74 G N -1.293 107.586 108.800 0.132 0.000 2.403 74 G HA2 -0.140 3.808 3.960 -0.018 0.000 0.216 74 G HA3 -0.140 3.808 3.960 -0.018 0.000 0.216 74 G C 1.514 176.514 174.900 0.166 0.000 1.154 74 G CA 0.461 45.634 45.100 0.122 0.000 0.784 74 G HN 0.568 nan 8.290 nan 0.000 0.538 75 G N 0.675 109.589 108.800 0.190 0.000 2.422 75 G HA2 -0.224 3.725 3.960 -0.018 0.000 0.218 75 G HA3 -0.224 3.725 3.960 -0.018 0.000 0.218 75 G C 1.428 176.391 174.900 0.104 0.000 1.146 75 G CA 1.359 46.552 45.100 0.156 0.000 0.769 75 G HN 0.488 nan 8.290 nan 0.000 0.547 76 D N 0.576 121.028 120.400 0.086 0.000 2.117 76 D HA 0.019 4.648 4.640 -0.018 0.000 0.197 76 D C 2.678 178.997 176.300 0.031 0.000 0.987 76 D CA 1.463 55.495 54.000 0.053 0.000 0.829 76 D CB -0.271 40.556 40.800 0.045 0.000 0.961 76 D HN 0.236 nan 8.370 nan 0.000 0.460 77 A N -0.010 122.819 122.820 0.014 0.000 1.933 77 A HA -0.107 4.202 4.320 -0.018 0.000 0.218 77 A C 2.338 179.928 177.584 0.011 0.000 1.175 77 A CA 1.106 53.135 52.037 -0.013 0.000 0.628 77 A CB -0.753 18.204 19.000 -0.072 0.000 0.814 77 A HN 0.392 nan 8.150 nan 0.000 0.444 78 I N -0.265 120.329 120.570 0.040 0.000 2.202 78 I HA -0.256 3.903 4.170 -0.018 0.000 0.242 78 I C 2.904 179.054 176.117 0.055 0.000 1.091 78 I CA 1.086 62.422 61.300 0.061 0.000 1.368 78 I CB -0.322 37.736 38.000 0.096 0.000 1.058 78 I HN 0.331 nan 8.210 nan 0.000 0.410 79 A N 0.537 123.388 122.820 0.052 0.000 2.070 79 A HA -0.166 4.143 4.320 -0.018 0.000 0.220 79 A C 2.303 179.906 177.584 0.031 0.000 1.159 79 A CA 1.356 53.418 52.037 0.041 0.000 0.656 79 A CB -0.540 18.483 19.000 0.039 0.000 0.800 79 A HN 0.355 nan 8.150 nan 0.000 0.453 80 R N -1.860 118.656 120.500 0.027 0.000 2.276 80 R HA 0.176 4.504 4.340 -0.018 0.000 0.196 80 R C 1.388 177.704 176.300 0.026 0.000 0.961 80 R CA 0.592 56.704 56.100 0.020 0.000 1.024 80 R CB -0.026 30.281 30.300 0.012 0.000 0.940 80 R HN 0.674 nan 8.270 nan 0.000 0.480 81 G N 0.960 109.781 108.800 0.035 0.000 2.176 81 G HA2 -0.302 3.647 3.960 -0.018 0.000 0.253 81 G HA3 -0.302 3.647 3.960 -0.018 0.000 0.253 81 G C 0.570 175.503 174.900 0.055 0.000 0.979 81 G CA 0.434 45.560 45.100 0.045 0.000 0.641 81 G HN 0.430 nan 8.290 nan 0.000 0.530 82 E N -0.330 119.896 120.200 0.043 0.000 2.208 82 E HA 0.228 4.567 4.350 -0.018 0.000 0.193 82 E C 1.472 178.124 176.600 0.087 0.000 0.988 82 E CA 1.198 57.629 56.400 0.052 0.000 0.828 82 E CB 0.139 29.845 29.700 0.010 0.000 0.763 82 E HN 0.924 nan 8.360 nan 0.000 0.478 83 I N -4.228 116.377 120.570 0.059 0.000 3.195 83 I HA 0.524 4.683 4.170 -0.018 0.000 0.313 83 I C -1.009 175.176 176.117 0.113 0.000 1.237 83 I CA -1.143 60.205 61.300 0.081 0.000 0.963 83 I CB 2.518 40.401 38.000 -0.195 0.000 1.278 83 I HN -0.290 nan 8.210 nan 0.000 0.460 84 S N 2.005 117.806 115.700 0.169 0.000 2.547 84 S HA 0.556 5.014 4.470 -0.018 0.000 0.281 84 S C 0.341 175.040 174.600 0.165 0.000 1.118 84 S CA -0.802 57.487 58.200 0.149 0.000 0.947 84 S CB 1.784 65.071 63.200 0.144 0.000 1.053 84 S HN 0.780 nan 8.310 nan 0.000 0.482 85 L N 2.426 123.730 121.223 0.136 0.000 2.362 85 L HA 0.011 4.340 4.340 -0.018 0.000 0.219 85 L C 1.091 178.037 176.870 0.127 0.000 1.134 85 L CA 0.851 55.761 54.840 0.116 0.000 0.807 85 L CB -0.167 41.914 42.059 0.037 0.000 0.927 85 L HN 0.652 nan 8.230 nan 0.000 0.447 86 D N -0.725 119.752 120.400 0.129 0.000 2.355 86 D HA -0.006 4.623 4.640 -0.018 0.000 0.218 86 D C 0.328 176.715 176.300 0.145 0.000 1.004 86 D CA 0.430 54.504 54.000 0.123 0.000 0.880 86 D CB 0.040 40.898 40.800 0.097 0.000 0.911 86 D HN 0.240 nan 8.370 nan 0.000 0.528 87 D N 1.623 122.135 120.400 0.187 0.000 2.339 87 D HA 0.127 4.756 4.640 -0.018 0.000 0.245 87 D C -2.055 174.377 176.300 0.221 0.000 1.115 87 D CA -1.335 52.787 54.000 0.204 0.000 0.917 87 D CB 0.946 41.934 40.800 0.314 0.000 1.192 87 D HN 0.051 nan 8.370 nan 0.000 0.428 88 P HA 0.023 nan 4.420 nan 0.000 0.275 88 P C 0.972 178.410 177.300 0.230 0.000 1.228 88 P CA -0.407 62.805 63.100 0.187 0.000 0.786 88 P CB 1.152 32.931 31.700 0.132 0.000 0.927 89 V N 2.312 122.392 119.914 0.276 0.000 2.392 89 V HA -0.249 3.860 4.120 -0.018 0.000 0.249 89 V C 2.646 178.854 176.094 0.189 0.000 1.059 89 V CA 3.014 65.479 62.300 0.276 0.000 1.051 89 V CB -2.006 29.982 31.823 0.275 0.000 0.658 89 V HN 0.725 nan 8.190 nan 0.000 0.455 90 T N -1.289 113.334 114.554 0.116 0.000 2.977 90 T HA -0.263 4.076 4.350 -0.018 0.000 0.271 90 T C 1.874 176.569 174.700 -0.008 0.000 1.105 90 T CA 1.428 63.547 62.100 0.033 0.000 1.116 90 T CB -0.488 68.395 68.868 0.024 0.000 0.878 90 T HN 0.493 nan 8.240 nan 0.000 0.509 91 R N -0.211 120.241 120.500 -0.080 0.000 2.148 91 R HA -0.053 4.276 4.340 -0.018 0.000 0.227 91 R C 1.193 177.204 176.300 -0.481 0.000 1.103 91 R CA 1.139 57.048 56.100 -0.319 0.000 0.983 91 R CB -0.191 29.808 30.300 -0.500 0.000 0.874 91 R HN 0.553 nan 8.270 nan 0.000 0.451 92 Y N -2.795 117.543 120.300 0.063 0.000 2.458 92 Y HA 0.106 4.643 4.550 -0.022 0.000 0.254 92 Y C 0.122 176.084 175.900 0.104 0.000 1.120 92 Y CA -0.268 57.857 58.100 0.043 0.000 1.282 92 Y CB 0.555 39.012 38.460 -0.006 0.000 1.109 92 Y HN 0.104 nan 8.280 nan 0.000 0.526 93 W N 3.527 124.813 121.300 -0.023 0.000 2.162 93 W HA 0.382 5.039 4.660 -0.006 0.000 0.292 93 W C -2.372 174.087 176.519 -0.100 0.000 0.998 93 W CA -3.421 53.880 57.345 -0.074 0.000 1.570 93 W CB 0.881 30.256 29.460 -0.140 0.000 1.644 93 W HN -0.182 nan 8.180 nan 0.000 0.360 94 P HA -0.216 nan 4.420 nan 0.000 0.225 94 P C 0.891 178.126 177.300 -0.109 0.000 1.148 94 P CA 1.556 64.648 63.100 -0.014 0.000 0.779 94 P CB 0.507 32.212 31.700 0.008 0.000 0.780 95 Q N -0.637 119.061 119.800 -0.169 0.000 2.369 95 Q HA 0.007 4.336 4.340 -0.018 0.000 0.206 95 Q C 0.951 176.656 176.000 -0.492 0.000 0.963 95 Q CA 0.407 56.042 55.803 -0.280 0.000 0.894 95 Q CB -0.864 27.741 28.738 -0.220 0.000 0.965 95 Q HN 0.186 nan 8.270 nan 0.000 0.475 96 L N 1.777 122.581 121.223 -0.698 0.000 2.395 96 L HA 0.094 4.423 4.340 -0.018 0.000 0.268 96 L C 0.751 177.408 176.870 -0.355 0.000 1.223 96 L CA 0.427 54.827 54.840 -0.734 0.000 1.093 96 L CB -0.080 41.380 42.059 -0.999 0.000 1.349 96 L HN 0.198 nan 8.230 nan 0.000 0.427 97 T N -0.759 113.667 114.554 -0.213 0.000 3.067 97 T HA 0.166 4.505 4.350 -0.018 0.000 0.257 97 T C 1.018 175.729 174.700 0.018 0.000 1.105 97 T CA 0.182 62.236 62.100 -0.077 0.000 1.104 97 T CB -0.307 68.523 68.868 -0.063 0.000 0.925 97 T HN 0.543 nan 8.240 nan 0.000 0.498 98 G N 1.762 110.607 108.800 0.074 0.000 2.265 98 G HA2 0.184 4.132 3.960 -0.018 0.000 0.240 98 G HA3 0.184 4.132 3.960 -0.018 0.000 0.240 98 G C 0.766 175.790 174.900 0.206 0.000 1.270 98 G CA -0.607 44.591 45.100 0.163 0.000 0.901 98 G HN 0.104 nan 8.290 nan 0.000 0.507 99 K N 1.449 121.913 120.400 0.106 0.000 2.362 99 K HA -0.099 4.210 4.320 -0.018 0.000 0.200 99 K C 2.583 179.219 176.600 0.060 0.000 1.046 99 K CA 0.817 57.154 56.287 0.083 0.000 0.952 99 K CB 0.044 32.564 32.500 0.034 0.000 0.753 99 K HN 0.848 nan 8.250 nan 0.000 0.466 100 Q N -0.804 119.001 119.800 0.008 0.000 2.364 100 Q HA -0.162 4.167 4.340 -0.018 0.000 0.209 100 Q C 1.075 176.960 176.000 -0.190 0.000 0.977 100 Q CA 1.083 56.788 55.803 -0.162 0.000 0.885 100 Q CB -0.428 28.103 28.738 -0.346 0.000 0.941 100 Q HN 0.363 nan 8.270 nan 0.000 0.464 101 W N 1.851 123.190 121.300 0.065 0.000 3.047 101 W HA 0.169 4.821 4.660 -0.014 0.000 0.250 101 W C 1.018 177.593 176.519 0.094 0.000 1.314 101 W CA -0.363 57.055 57.345 0.122 0.000 1.540 101 W CB 0.353 29.878 29.460 0.108 0.000 1.127 101 W HN 0.168 nan 8.180 nan 0.000 0.679 102 Q N 0.420 120.343 119.800 0.205 0.000 2.311 102 Q HA 0.311 4.640 4.340 -0.018 0.000 0.272 102 Q C 1.304 177.378 176.000 0.124 0.000 1.012 102 Q CA 1.326 57.219 55.803 0.150 0.000 0.891 102 Q CB 0.634 29.429 28.738 0.095 0.000 1.201 102 Q HN 0.366 nan 8.270 nan 0.000 0.391 103 G N 3.799 112.681 108.800 0.136 0.000 2.217 103 G HA2 -0.247 3.702 3.960 -0.018 0.000 0.246 103 G HA3 -0.247 3.702 3.960 -0.018 0.000 0.246 103 G C 0.100 175.095 174.900 0.158 0.000 0.990 103 G CA 0.047 45.223 45.100 0.125 0.000 0.627 103 G HN 0.627 nan 8.290 nan 0.000 0.522 104 I N 1.956 122.648 120.570 0.203 0.000 2.325 104 I HA 0.411 4.570 4.170 -0.018 0.000 0.291 104 I C 0.975 177.257 176.117 0.275 0.000 1.019 104 I CA -0.572 60.874 61.300 0.244 0.000 1.302 104 I CB 0.841 39.018 38.000 0.295 0.000 1.401 104 I HN 0.078 nan 8.210 nan 0.000 0.485 105 R N 4.867 125.509 120.500 0.237 0.000 2.691 105 R HA 0.433 4.762 4.340 -0.018 0.000 0.259 105 R C 0.876 177.312 176.300 0.226 0.000 1.048 105 R CA -0.976 55.258 56.100 0.225 0.000 1.086 105 R CB 0.981 31.395 30.300 0.190 0.000 1.166 105 R HN 0.509 nan 8.270 nan 0.000 0.526 106 M N 0.930 120.669 119.600 0.233 0.000 2.213 106 M HA -0.129 4.339 4.480 -0.018 0.000 0.263 106 M C 2.009 178.363 176.300 0.089 0.000 1.062 106 M CA 1.424 56.875 55.300 0.252 0.000 1.105 106 M CB -0.838 31.941 32.600 0.299 0.000 1.385 106 M HN 0.545 nan 8.290 nan 0.000 0.417 107 L N 1.037 122.288 121.223 0.045 0.000 2.042 107 L HA -0.197 4.132 4.340 -0.018 0.000 0.210 107 L C 1.824 178.687 176.870 -0.012 0.000 1.076 107 L CA 1.988 56.785 54.840 -0.073 0.000 0.749 107 L CB -0.793 41.280 42.059 0.023 0.000 0.893 107 L HN 0.229 nan 8.230 nan 0.000 0.432 108 D N -0.471 119.998 120.400 0.116 0.000 2.117 108 D HA -0.180 4.448 4.640 -0.018 0.000 0.197 108 D C 2.335 178.641 176.300 0.011 0.000 0.987 108 D CA 1.588 55.655 54.000 0.112 0.000 0.829 108 D CB -0.098 40.795 40.800 0.155 0.000 0.961 108 D HN 0.403 nan 8.370 nan 0.000 0.460 109 L N 0.848 122.092 121.223 0.035 0.000 2.056 109 L HA -0.125 4.203 4.340 -0.018 0.000 0.207 109 L C 2.608 179.375 176.870 -0.172 0.000 1.078 109 L CA 1.009 55.865 54.840 0.028 0.000 0.749 109 L CB -0.406 41.751 42.059 0.164 0.000 0.901 109 L HN -0.028 nan 8.230 nan 0.000 0.433 110 A N -0.309 122.234 122.820 -0.463 0.000 2.019 110 A HA -0.162 4.147 4.320 -0.018 0.000 0.219 110 A C 2.029 179.162 177.584 -0.752 0.000 1.164 110 A CA 2.030 53.520 52.037 -0.912 0.000 0.644 110 A CB -0.634 17.342 19.000 -1.707 0.000 0.805 110 A HN 0.516 nan 8.150 nan 0.000 0.449 111 T N -6.434 107.784 114.554 -0.559 0.000 3.174 111 T HA 0.345 4.683 4.350 -0.018 0.000 0.269 111 T C 0.152 174.555 174.700 -0.494 0.000 1.017 111 T CA 0.158 61.930 62.100 -0.547 0.000 0.899 111 T CB -0.500 68.372 68.868 0.006 0.000 1.077 111 T HN 0.682 nan 8.240 nan 0.000 0.552 112 Y N 0.683 120.942 120.300 -0.068 0.000 4.272 112 Y HA -0.250 4.289 4.550 -0.018 0.000 0.232 112 Y C 1.222 177.042 175.900 -0.134 0.000 1.149 112 Y CA 0.460 58.513 58.100 -0.079 0.000 1.961 112 Y CB -3.154 35.279 38.460 -0.045 0.000 1.611 112 Y HN 0.618 nan 8.280 nan 0.000 0.682 113 T N -4.348 110.150 114.554 -0.094 0.000 3.215 113 T HA 0.685 5.024 4.350 -0.018 0.000 0.271 113 T C 1.484 176.159 174.700 -0.042 0.000 1.012 113 T CA 0.195 62.170 62.100 -0.208 0.000 0.899 113 T CB 0.499 68.986 68.868 -0.636 0.000 1.089 113 T HN 0.500 nan 8.240 nan 0.000 0.552 114 A N 1.337 124.191 122.820 0.056 0.000 2.121 114 A HA 0.520 4.829 4.320 -0.018 0.000 0.218 114 A C 1.944 179.682 177.584 0.256 0.000 1.154 114 A CA 0.793 52.907 52.037 0.130 0.000 0.679 114 A CB -0.903 18.134 19.000 0.062 0.000 0.795 114 A HN 1.524 nan 8.150 nan 0.000 0.458 115 G N -3.564 105.412 108.800 0.294 0.000 2.157 115 G HA2 0.392 4.341 3.960 -0.018 0.000 0.114 115 G HA3 0.392 4.341 3.960 -0.018 0.000 0.114 115 G C 1.009 176.314 174.900 0.675 0.000 1.041 115 G CA 0.409 45.768 45.100 0.431 0.000 0.714 115 G HN 1.981 nan 8.290 nan 0.000 0.492 116 G N -0.849 108.336 108.800 0.642 0.000 2.143 116 G HA2 -0.085 3.864 3.960 -0.018 0.000 0.175 116 G HA3 -0.085 3.864 3.960 -0.018 0.000 0.175 116 G C 0.434 175.655 174.900 0.535 0.000 1.004 116 G CA -0.058 45.462 45.100 0.700 0.000 0.671 116 G HN 1.187 nan 8.290 nan 0.000 0.512 117 L N 2.358 123.713 121.223 0.220 0.000 2.525 117 L HA 0.218 4.547 4.340 -0.018 0.000 0.278 117 L C -0.730 176.191 176.870 0.085 0.000 1.218 117 L CA -1.072 53.653 54.840 -0.191 0.000 0.878 117 L CB 0.372 42.243 42.059 -0.314 0.000 1.127 117 L HN 0.109 nan 8.230 nan 0.000 0.492 118 P HA -0.057 nan 4.420 nan 0.000 0.272 118 P C 0.578 177.940 177.300 0.104 0.000 1.230 118 P CA -0.534 62.663 63.100 0.163 0.000 0.788 118 P CB 0.961 32.786 31.700 0.210 0.000 0.949 119 L N 0.050 121.322 121.223 0.082 0.000 2.013 119 L HA -0.149 4.180 4.340 -0.018 0.000 0.212 119 L C 0.974 177.852 176.870 0.013 0.000 1.073 119 L CA 2.107 56.970 54.840 0.038 0.000 0.753 119 L CB -0.638 41.460 42.059 0.064 0.000 0.890 119 L HN 0.382 nan 8.230 nan 0.000 0.432 120 Q N -1.197 118.614 119.800 0.018 0.000 2.433 120 Q HA 0.402 4.731 4.340 -0.018 0.000 0.279 120 Q C -1.134 174.809 176.000 -0.096 0.000 1.105 120 Q CA -0.831 54.957 55.803 -0.025 0.000 0.815 120 Q CB 2.330 31.052 28.738 -0.026 0.000 1.403 120 Q HN -0.111 nan 8.270 nan 0.000 0.435 121 V N 4.122 123.929 119.914 -0.179 0.000 2.530 121 V HA 0.194 4.303 4.120 -0.018 0.000 0.282 121 V C -1.787 174.053 176.094 -0.424 0.000 1.048 121 V CA -1.063 60.958 62.300 -0.465 0.000 0.997 121 V CB 0.797 32.412 31.823 -0.346 0.000 0.987 121 V HN 0.633 nan 8.190 nan 0.000 0.477 122 P HA 0.076 nan 4.420 nan 0.000 0.267 122 P C 0.112 177.277 177.300 -0.225 0.000 1.200 122 P CA -0.158 62.755 63.100 -0.312 0.000 0.772 122 P CB 0.880 32.408 31.700 -0.287 0.000 0.855 123 D N 1.288 121.611 120.400 -0.127 0.000 2.263 123 D HA -0.159 4.470 4.640 -0.018 0.000 0.208 123 D C 1.704 177.957 176.300 -0.078 0.000 0.971 123 D CA 1.172 55.119 54.000 -0.088 0.000 0.867 123 D CB -0.074 40.694 40.800 -0.052 0.000 0.929 123 D HN 0.645 nan 8.370 nan 0.000 0.492 124 E N 0.455 120.608 120.200 -0.079 0.000 2.265 124 E HA -0.092 4.247 4.350 -0.018 0.000 0.196 124 E C 0.582 177.151 176.600 -0.052 0.000 0.996 124 E CA 0.391 56.761 56.400 -0.050 0.000 0.832 124 E CB -0.015 29.667 29.700 -0.031 0.000 0.756 124 E HN -0.025 nan 8.360 nan 0.000 0.491 125 V N 3.136 122.991 119.914 -0.099 0.000 2.381 125 V HA 0.011 4.120 4.120 -0.018 0.000 0.257 125 V C 0.948 177.012 176.094 -0.051 0.000 1.057 125 V CA 0.962 63.214 62.300 -0.080 0.000 1.013 125 V CB 0.592 32.314 31.823 -0.167 0.000 1.069 125 V HN 0.420 nan 8.190 nan 0.000 0.484 126 T N -0.568 113.974 114.554 -0.019 0.000 3.084 126 T HA 0.337 4.676 4.350 -0.018 0.000 0.270 126 T C -0.031 174.668 174.700 -0.002 0.000 1.008 126 T CA 0.020 62.110 62.100 -0.016 0.000 0.900 126 T CB 0.034 68.894 68.868 -0.014 0.000 1.084 126 T HN 0.720 nan 8.240 nan 0.000 0.538 127 D N -0.472 119.938 120.400 0.016 0.000 2.792 127 D HA 0.242 4.871 4.640 -0.018 0.000 0.335 127 D C 0.115 176.452 176.300 0.062 0.000 1.353 127 D CA -0.786 53.231 54.000 0.028 0.000 0.839 127 D CB -0.068 40.749 40.800 0.028 0.000 1.396 127 D HN -0.215 nan 8.370 nan 0.000 0.479 128 N N -0.456 118.287 118.700 0.072 0.000 2.270 128 N HA 0.045 4.774 4.740 -0.018 0.000 0.181 128 N C 1.665 177.288 175.510 0.189 0.000 1.016 128 N CA 1.631 54.756 53.050 0.125 0.000 0.870 128 N CB -0.513 38.030 38.487 0.093 0.000 0.979 128 N HN 0.558 nan 8.380 nan 0.000 0.431 129 A N 0.756 123.657 122.820 0.135 0.000 1.933 129 A HA -0.120 4.189 4.320 -0.018 0.000 0.218 129 A C 2.333 179.998 177.584 0.135 0.000 1.175 129 A CA 1.972 54.087 52.037 0.130 0.000 0.628 129 A CB -0.639 18.411 19.000 0.085 0.000 0.814 129 A HN 0.439 nan 8.150 nan 0.000 0.444 130 S N -0.771 115.000 115.700 0.118 0.000 2.461 130 S HA -0.009 4.449 4.470 -0.018 0.000 0.228 130 S C 1.743 176.445 174.600 0.170 0.000 1.005 130 S CA 1.024 59.293 58.200 0.114 0.000 0.942 130 S CB -0.397 62.843 63.200 0.068 0.000 0.776 130 S HN 0.349 nan 8.310 nan 0.000 0.514 131 L N 1.077 122.431 121.223 0.218 0.000 2.056 131 L HA 0.191 4.520 4.340 -0.018 0.000 0.207 131 L C 2.218 179.393 176.870 0.508 0.000 1.078 131 L CA 1.314 56.354 54.840 0.334 0.000 0.749 131 L CB -0.810 41.461 42.059 0.354 0.000 0.901 131 L HN 0.375 nan 8.230 nan 0.000 0.433 132 L N -0.407 121.098 121.223 0.470 0.000 2.042 132 L HA -0.203 4.126 4.340 -0.018 0.000 0.210 132 L C 2.673 179.620 176.870 0.127 0.000 1.076 132 L CA 1.717 56.698 54.840 0.236 0.000 0.749 132 L CB -0.647 41.468 42.059 0.094 0.000 0.893 132 L HN 0.206 nan 8.230 nan 0.000 0.432 133 R N -1.519 119.073 120.500 0.152 0.000 2.091 133 R HA -0.215 4.114 4.340 -0.018 0.000 0.238 133 R C 2.162 178.562 176.300 0.167 0.000 1.136 133 R CA 1.985 58.160 56.100 0.125 0.000 0.959 133 R CB -0.686 29.684 30.300 0.117 0.000 0.856 133 R HN 0.495 nan 8.270 nan 0.000 0.437 134 F N -0.371 119.603 119.950 0.040 0.000 2.075 134 F HA -0.229 4.286 4.527 -0.020 0.000 0.297 134 F C 1.440 177.272 175.800 0.054 0.000 1.113 134 F CA 1.495 59.480 58.000 -0.026 0.000 1.218 134 F CB -0.580 38.306 39.000 -0.190 0.000 0.984 134 F HN 0.010 nan 8.300 nan 0.000 0.472 135 Y N 0.523 120.796 120.300 -0.046 0.000 2.293 135 Y HA -0.138 4.401 4.550 -0.019 0.000 0.291 135 Y C 2.597 178.673 175.900 0.293 0.000 1.137 135 Y CA 1.345 59.460 58.100 0.025 0.000 1.202 135 Y CB -0.848 37.652 38.460 0.066 0.000 0.990 135 Y HN 0.162 nan 8.280 nan 0.000 0.537 136 Q N -0.133 119.810 119.800 0.239 0.000 2.123 136 Q HA -0.170 4.159 4.340 -0.018 0.000 0.199 136 Q C 1.937 178.052 176.000 0.191 0.000 0.966 136 Q CA 1.106 57.026 55.803 0.196 0.000 0.845 136 Q CB -0.439 28.326 28.738 0.046 0.000 0.907 136 Q HN 0.559 nan 8.270 nan 0.000 0.439 137 N N -0.436 118.348 118.700 0.139 0.000 2.416 137 N HA -0.101 4.628 4.740 -0.018 0.000 0.177 137 N C 0.036 175.598 175.510 0.087 0.000 1.036 137 N CA -0.123 52.982 53.050 0.092 0.000 0.901 137 N CB 0.125 38.664 38.487 0.088 0.000 0.976 137 N HN 0.109 nan 8.380 nan 0.000 0.444 138 W N 3.139 124.378 121.300 -0.101 0.000 2.295 138 W HA 0.069 4.719 4.660 -0.016 0.000 0.335 138 W C -0.632 175.811 176.519 -0.126 0.000 1.351 138 W CA 0.116 57.367 57.345 -0.155 0.000 1.273 138 W CB 0.441 29.755 29.460 -0.244 0.000 1.214 138 W HN -0.015 nan 8.180 nan 0.000 0.563 139 Q N 8.752 128.085 119.800 -0.777 0.000 2.381 139 Q HA 0.282 4.611 4.340 -0.018 0.000 0.263 139 Q C -2.090 173.181 176.000 -1.215 0.000 1.030 139 Q CA -2.147 53.123 55.803 -0.888 0.000 0.772 139 Q CB 1.162 29.636 28.738 -0.440 0.000 1.232 139 Q HN 0.383 nan 8.270 nan 0.000 0.476 140 P HA 0.018 nan 4.420 nan 0.000 0.266 140 P C -0.119 176.855 177.300 -0.543 0.000 1.195 140 P CA 0.187 62.691 63.100 -0.993 0.000 0.768 140 P CB 1.088 32.263 31.700 -0.875 0.000 0.838 141 Q N 0.982 120.508 119.800 -0.457 0.000 2.398 141 Q HA 0.073 4.402 4.340 -0.018 0.000 0.204 141 Q C 0.052 175.539 176.000 -0.856 0.000 0.932 141 Q CA 0.979 56.316 55.803 -0.778 0.000 0.916 141 Q CB 0.263 28.265 28.738 -1.226 0.000 1.024 141 Q HN 0.578 nan 8.270 nan 0.000 0.504 142 W N 0.446 121.707 121.300 -0.065 0.000 3.031 142 W HA 0.420 5.069 4.660 -0.020 0.000 0.337 142 W C -0.317 176.166 176.519 -0.061 0.000 1.187 142 W CA -1.079 56.237 57.345 -0.049 0.000 1.166 142 W CB 0.920 30.367 29.460 -0.021 0.000 1.437 142 W HN -0.238 nan 8.180 nan 0.000 0.551 143 K N 1.268 121.778 120.400 0.183 0.000 2.276 143 K HA 0.179 4.488 4.320 -0.018 0.000 0.259 143 K C -2.118 174.549 176.600 0.112 0.000 1.001 143 K CA -1.110 55.232 56.287 0.093 0.000 0.927 143 K CB -0.218 32.328 32.500 0.078 0.000 0.969 143 K HN -0.129 nan 8.250 nan 0.000 0.490 144 P HA -0.009 nan 4.420 nan 0.000 0.269 144 P C 0.062 177.411 177.300 0.081 0.000 1.209 144 P CA 0.417 63.574 63.100 0.095 0.000 0.776 144 P CB 0.565 32.333 31.700 0.114 0.000 0.876 145 G N 1.471 110.275 108.800 0.005 0.000 2.225 145 G HA2 -0.272 3.677 3.960 -0.018 0.000 0.267 145 G HA3 -0.272 3.677 3.960 -0.018 0.000 0.267 145 G C 0.641 175.459 174.900 -0.137 0.000 1.024 145 G CA 0.829 45.886 45.100 -0.073 0.000 0.784 145 G HN 0.700 nan 8.290 nan 0.000 0.507 146 T N -5.079 109.378 114.554 -0.162 0.000 2.980 146 T HA 0.456 4.795 4.350 -0.018 0.000 0.252 146 T C 0.641 175.193 174.700 -0.248 0.000 0.962 146 T CA 1.215 63.243 62.100 -0.120 0.000 0.932 146 T CB 1.131 69.996 68.868 -0.006 0.000 1.188 146 T HN 0.543 nan 8.240 nan 0.000 0.500 147 T N 1.885 116.235 114.554 -0.340 0.000 2.916 147 T HA 0.569 4.908 4.350 -0.018 0.000 0.298 147 T C -1.290 173.164 174.700 -0.411 0.000 1.031 147 T CA -0.730 61.074 62.100 -0.494 0.000 0.993 147 T CB 2.724 71.011 68.868 -0.969 0.000 1.045 147 T HN 0.276 nan 8.240 nan 0.000 0.454 148 R N 2.802 123.092 120.500 -0.350 0.000 2.255 148 R HA 0.656 4.985 4.340 -0.018 0.000 0.326 148 R C -1.527 174.686 176.300 -0.146 0.000 0.986 148 R CA -0.763 55.215 56.100 -0.202 0.000 0.847 148 R CB 0.460 30.686 30.300 -0.123 0.000 1.111 148 R HN 0.427 nan 8.270 nan 0.000 0.452 149 L N 5.951 127.148 121.223 -0.044 0.000 2.427 149 L HA 0.258 4.587 4.340 -0.018 0.000 0.264 149 L C -1.410 175.451 176.870 -0.015 0.000 0.989 149 L CA -0.738 54.093 54.840 -0.015 0.000 0.865 149 L CB 0.958 43.045 42.059 0.046 0.000 1.209 149 L HN 0.599 nan 8.230 nan 0.000 0.430 150 Y N 4.664 124.790 120.300 -0.291 0.000 2.881 150 Y HA 0.332 4.872 4.550 -0.017 0.000 0.335 150 Y C 0.043 175.733 175.900 -0.350 0.000 1.263 150 Y CA 0.918 58.619 58.100 -0.666 0.000 1.572 150 Y CB 0.294 38.453 38.460 -0.501 0.000 1.237 150 Y HN 0.784 nan 8.280 nan 0.000 0.568 151 A N 5.635 128.026 122.820 -0.715 0.000 2.491 151 A HA 0.339 4.647 4.320 -0.018 0.000 0.293 151 A C -0.009 177.447 177.584 -0.214 0.000 1.047 151 A CA -0.895 50.970 52.037 -0.286 0.000 0.735 151 A CB 0.857 19.846 19.000 -0.018 0.000 1.281 151 A HN 0.745 nan 8.150 nan 0.000 0.398 152 N N 1.434 120.029 118.700 -0.175 0.000 2.331 152 N HA -0.074 4.655 4.740 -0.018 0.000 0.180 152 N C 1.775 177.306 175.510 0.035 0.000 1.019 152 N CA 1.532 54.538 53.050 -0.074 0.000 0.881 152 N CB -0.096 38.359 38.487 -0.052 0.000 0.972 152 N HN 0.818 nan 8.380 nan 0.000 0.435 153 A N -0.442 122.425 122.820 0.079 0.000 2.121 153 A HA -0.020 4.289 4.320 -0.018 0.000 0.218 153 A C 2.390 180.131 177.584 0.262 0.000 1.154 153 A CA 1.379 53.547 52.037 0.219 0.000 0.679 153 A CB -0.337 18.823 19.000 0.266 0.000 0.795 153 A HN 0.271 nan 8.150 nan 0.000 0.458 154 S N -0.803 114.991 115.700 0.157 0.000 2.357 154 S HA 0.069 4.527 4.470 -0.018 0.000 0.209 154 S C 1.856 176.530 174.600 0.123 0.000 1.023 154 S CA 0.745 59.029 58.200 0.142 0.000 0.933 154 S CB -0.364 62.931 63.200 0.159 0.000 0.897 154 S HN 0.501 nan 8.310 nan 0.000 0.529 155 I N 1.322 121.961 120.570 0.114 0.000 2.493 155 I HA -0.017 4.142 4.170 -0.018 0.000 0.254 155 I C 2.077 178.271 176.117 0.128 0.000 1.160 155 I CA 1.200 62.560 61.300 0.100 0.000 1.445 155 I CB -0.572 37.471 38.000 0.073 0.000 1.086 155 I HN 0.480 nan 8.210 nan 0.000 0.433 156 G N 0.969 109.812 108.800 0.072 0.000 2.418 156 G HA2 -0.292 3.657 3.960 -0.018 0.000 0.217 156 G HA3 -0.292 3.657 3.960 -0.018 0.000 0.217 156 G C 1.529 176.420 174.900 -0.016 0.000 1.158 156 G CA 0.845 45.945 45.100 0.001 0.000 0.771 156 G HN 0.388 nan 8.290 nan 0.000 0.545 157 L N -0.232 121.017 121.223 0.042 0.000 2.093 157 L HA 0.153 4.482 4.340 -0.018 0.000 0.208 157 L C 2.414 179.251 176.870 -0.055 0.000 1.085 157 L CA 1.424 56.231 54.840 -0.055 0.000 0.755 157 L CB -0.700 41.276 42.059 -0.138 0.000 0.904 157 L HN 0.230 nan 8.230 nan 0.000 0.435 158 F N 0.408 120.302 119.950 -0.092 0.000 2.095 158 F HA -0.090 4.433 4.527 -0.007 0.000 0.298 158 F C 2.164 177.907 175.800 -0.095 0.000 1.104 158 F CA 1.789 59.734 58.000 -0.092 0.000 1.232 158 F CB -1.044 37.909 39.000 -0.079 0.000 0.987 158 F HN 0.111 nan 8.300 nan 0.000 0.475 159 G N -0.273 108.419 108.800 -0.181 0.000 2.421 159 G HA2 -0.228 3.721 3.960 -0.018 0.000 0.216 159 G HA3 -0.228 3.721 3.960 -0.018 0.000 0.216 159 G C 1.826 176.599 174.900 -0.212 0.000 1.171 159 G CA 0.961 45.929 45.100 -0.219 0.000 0.775 159 G HN 0.658 nan 8.290 nan 0.000 0.543 160 A N 0.395 123.079 122.820 -0.228 0.000 1.898 160 A HA 0.147 4.456 4.320 -0.018 0.000 0.216 160 A C 2.411 179.839 177.584 -0.261 0.000 1.181 160 A CA 1.204 53.111 52.037 -0.218 0.000 0.620 160 A CB -0.327 18.521 19.000 -0.254 0.000 0.819 160 A HN 0.356 nan 8.150 nan 0.000 0.442 161 L N -1.106 119.926 121.223 -0.319 0.000 2.240 161 L HA -0.049 4.280 4.340 -0.018 0.000 0.211 161 L C 2.947 179.560 176.870 -0.427 0.000 1.106 161 L CA 0.729 55.379 54.840 -0.317 0.000 0.793 161 L CB -0.463 41.452 42.059 -0.240 0.000 0.927 161 L HN 0.417 nan 8.230 nan 0.000 0.446 162 A N 0.286 122.775 122.820 -0.552 0.000 2.015 162 A HA -0.112 4.197 4.320 -0.018 0.000 0.219 162 A C 2.123 179.493 177.584 -0.356 0.000 1.163 162 A CA 1.647 53.320 52.037 -0.606 0.000 0.646 162 A CB -0.575 17.891 19.000 -0.889 0.000 0.806 162 A HN 0.324 nan 8.150 nan 0.000 0.448 163 V N -3.386 116.382 119.914 -0.243 0.000 3.608 163 V HA 0.079 4.188 4.120 -0.018 0.000 0.269 163 V C 1.736 177.762 176.094 -0.112 0.000 1.245 163 V CA 1.139 63.352 62.300 -0.144 0.000 1.138 163 V CB -0.524 31.250 31.823 -0.081 0.000 0.841 163 V HN 0.389 nan 8.190 nan 0.000 0.451 164 K N 1.190 121.514 120.400 -0.127 0.000 2.001 164 K HA -0.126 4.183 4.320 -0.018 0.000 0.214 164 K C 0.110 176.697 176.600 -0.021 0.000 1.050 164 K CA 2.462 58.709 56.287 -0.067 0.000 0.934 164 K CB -1.387 31.090 32.500 -0.037 0.000 0.718 164 K HN 0.448 nan 8.250 nan 0.000 0.443 165 P HA -0.188 nan 4.420 nan 0.000 0.217 165 P C 1.339 178.639 177.300 0.000 0.000 1.148 165 P CA 1.729 64.847 63.100 0.030 0.000 0.828 165 P CB -0.036 31.696 31.700 0.053 0.000 0.783 166 S N -1.738 113.947 115.700 -0.026 0.000 2.447 166 S HA 0.027 4.486 4.470 -0.018 0.000 0.233 166 S C 1.873 176.459 174.600 -0.024 0.000 1.006 166 S CA 1.105 59.288 58.200 -0.028 0.000 0.957 166 S CB -1.429 61.743 63.200 -0.046 0.000 0.773 166 S HN 0.309 nan 8.310 nan 0.000 0.507 167 G N 0.634 109.420 108.800 -0.024 0.000 2.179 167 G HA2 -0.258 3.691 3.960 -0.018 0.000 0.260 167 G HA3 -0.258 3.691 3.960 -0.018 0.000 0.260 167 G C 0.015 174.899 174.900 -0.026 0.000 0.977 167 G CA 0.530 45.618 45.100 -0.020 0.000 0.641 167 G HN 0.551 nan 8.290 nan 0.000 0.533 168 M N 0.681 120.260 119.600 -0.035 0.000 2.478 168 M HA 0.462 4.931 4.480 -0.018 0.000 0.327 168 M C -2.395 173.884 176.300 -0.035 0.000 1.187 168 M CA -1.963 53.315 55.300 -0.037 0.000 1.022 168 M CB 1.480 34.051 32.600 -0.049 0.000 1.629 168 M HN -0.122 nan 8.290 nan 0.000 0.461 169 P HA 0.049 nan 4.420 nan 0.000 0.274 169 P C -0.094 177.218 177.300 0.020 0.000 1.231 169 P CA -0.225 62.876 63.100 0.001 0.000 0.790 169 P CB 0.444 32.147 31.700 0.005 0.000 0.951 170 Y N 1.981 122.235 120.300 -0.076 0.000 2.069 170 Y HA -0.328 4.210 4.550 -0.021 0.000 0.278 170 Y C 2.310 178.174 175.900 -0.061 0.000 1.175 170 Y CA 2.360 60.414 58.100 -0.076 0.000 1.134 170 Y CB -0.241 38.173 38.460 -0.078 0.000 0.965 170 Y HN 0.493 nan 8.280 nan 0.000 0.498 171 E N -0.360 119.875 120.200 0.058 0.000 2.051 171 E HA -0.344 3.995 4.350 -0.018 0.000 0.192 171 E C 2.342 178.871 176.600 -0.119 0.000 0.991 171 E CA 1.540 57.916 56.400 -0.040 0.000 0.799 171 E CB -0.317 29.415 29.700 0.053 0.000 0.748 171 E HN 0.729 nan 8.360 nan 0.000 0.449 172 Q N -0.112 119.642 119.800 -0.077 0.000 2.079 172 Q HA -0.151 4.178 4.340 -0.018 0.000 0.200 172 Q C 2.060 177.992 176.000 -0.115 0.000 0.974 172 Q CA 1.455 57.212 55.803 -0.077 0.000 0.840 172 Q CB -0.193 28.517 28.738 -0.046 0.000 0.898 172 Q HN 0.349 nan 8.270 nan 0.000 0.430 173 A N 0.555 123.286 122.820 -0.147 0.000 1.902 173 A HA -0.220 4.089 4.320 -0.018 0.000 0.217 173 A C 2.009 179.469 177.584 -0.207 0.000 1.181 173 A CA 1.684 53.624 52.037 -0.162 0.000 0.623 173 A CB -0.606 18.293 19.000 -0.168 0.000 0.818 173 A HN 0.557 nan 8.150 nan 0.000 0.443 174 M N -0.195 119.206 119.600 -0.332 0.000 2.117 174 M HA -0.087 4.382 4.480 -0.018 0.000 0.262 174 M C 1.999 178.179 176.300 -0.199 0.000 1.065 174 M CA 2.489 57.593 55.300 -0.327 0.000 1.114 174 M CB -0.898 31.389 32.600 -0.521 0.000 1.361 174 M HN 0.332 nan 8.290 nan 0.000 0.408 175 T N -0.150 114.295 114.554 -0.181 0.000 2.737 175 T HA -0.103 4.236 4.350 -0.018 0.000 0.265 175 T C 1.669 176.309 174.700 -0.100 0.000 1.038 175 T CA 2.048 64.065 62.100 -0.138 0.000 1.144 175 T CB -0.548 68.256 68.868 -0.107 0.000 0.866 175 T HN 0.473 nan 8.240 nan 0.000 0.434 176 T N 1.721 116.223 114.554 -0.087 0.000 2.777 176 T HA -0.002 4.337 4.350 -0.018 0.000 0.266 176 T C 2.061 176.731 174.700 -0.050 0.000 1.040 176 T CA 0.913 62.975 62.100 -0.062 0.000 1.141 176 T CB -0.064 68.771 68.868 -0.056 0.000 0.868 176 T HN 0.339 nan 8.240 nan 0.000 0.444 177 R N -0.172 120.295 120.500 -0.055 0.000 2.237 177 R HA 0.248 4.577 4.340 -0.018 0.000 0.195 177 R C 1.702 178.002 176.300 -0.001 0.000 0.956 177 R CA 0.308 56.390 56.100 -0.030 0.000 1.029 177 R CB 0.302 30.581 30.300 -0.036 0.000 0.972 177 R HN 0.241 nan 8.270 nan 0.000 0.493 178 V N 0.035 119.945 119.914 -0.006 0.000 3.001 178 V HA 0.004 4.113 4.120 -0.018 0.000 0.228 178 V C 1.955 178.076 176.094 0.046 0.000 1.204 178 V CA 0.287 62.622 62.300 0.057 0.000 1.247 178 V CB -0.307 31.568 31.823 0.087 0.000 1.093 178 V HN 0.057 nan 8.190 nan 0.000 0.504 179 L N 0.390 121.595 121.223 -0.029 0.000 1.970 179 L HA -0.195 4.134 4.340 -0.018 0.000 0.212 179 L C 2.546 179.374 176.870 -0.070 0.000 1.071 179 L CA 2.144 56.940 54.840 -0.074 0.000 0.751 179 L CB -0.705 41.241 42.059 -0.189 0.000 0.889 179 L HN 0.301 nan 8.230 nan 0.000 0.432 180 K N -0.020 120.333 120.400 -0.079 0.000 2.026 180 K HA -0.156 4.152 4.320 -0.018 0.000 0.208 180 K C -0.231 176.348 176.600 -0.035 0.000 1.048 180 K CA 1.560 57.806 56.287 -0.068 0.000 0.929 180 K CB -0.764 31.699 32.500 -0.062 0.000 0.713 180 K HN 0.164 nan 8.250 nan 0.000 0.439 181 P HA -0.150 nan 4.420 nan 0.000 0.216 181 P C 0.671 177.978 177.300 0.011 0.000 1.150 181 P CA 1.188 64.287 63.100 -0.001 0.000 0.837 181 P CB 0.106 31.812 31.700 0.010 0.000 0.786 182 L N -1.292 119.951 121.223 0.033 0.000 2.612 182 L HA 0.119 4.448 4.340 -0.018 0.000 0.230 182 L C 0.376 177.264 176.870 0.030 0.000 1.140 182 L CA 0.184 55.056 54.840 0.053 0.000 0.896 182 L CB -0.691 41.449 42.059 0.135 0.000 1.065 182 L HN -0.006 nan 8.230 nan 0.000 0.447 183 K N 0.749 121.147 120.400 -0.005 0.000 3.096 183 K HA -0.172 4.137 4.320 -0.018 0.000 0.266 183 K C -0.280 176.296 176.600 -0.040 0.000 1.043 183 K CA 0.434 56.705 56.287 -0.027 0.000 0.758 183 K CB -1.830 30.664 32.500 -0.010 0.000 1.260 183 K HN 0.339 nan 8.250 nan 0.000 0.481 184 L N 1.374 122.555 121.223 -0.069 0.000 2.449 184 L HA 0.139 4.468 4.340 -0.018 0.000 0.255 184 L C 0.651 177.348 176.870 -0.289 0.000 1.167 184 L CA -0.381 54.390 54.840 -0.115 0.000 1.090 184 L CB 0.382 42.396 42.059 -0.075 0.000 1.385 184 L HN 0.095 nan 8.230 nan 0.000 0.411 185 D N -0.304 119.907 120.400 -0.316 0.000 2.325 185 D HA 0.029 4.658 4.640 -0.018 0.000 0.225 185 D C 0.435 176.069 176.300 -1.111 0.000 1.096 185 D CA 0.491 54.146 54.000 -0.574 0.000 0.844 185 D CB 0.327 40.882 40.800 -0.409 0.000 0.925 185 D HN 0.538 nan 8.370 nan 0.000 0.513 186 H N -1.074 117.629 119.070 -0.612 0.000 2.767 186 H HA 0.234 4.780 4.556 -0.015 0.000 0.235 186 H C -0.637 174.133 175.328 -0.930 0.000 1.256 186 H CA -0.127 55.520 56.048 -0.668 0.000 0.957 186 H CB 0.669 30.306 29.762 -0.208 0.000 2.117 186 H HN -0.224 nan 8.280 nan 0.000 0.602 187 T N 0.709 114.506 114.554 -1.262 0.000 2.809 187 T HA 0.362 4.701 4.350 -0.018 0.000 0.284 187 T C -1.082 172.963 174.700 -1.092 0.000 0.992 187 T CA -0.675 60.867 62.100 -0.929 0.000 0.957 187 T CB 0.972 69.480 68.868 -0.600 0.000 0.942 187 T HN 0.269 nan 8.240 nan 0.000 0.439 188 W N 2.212 123.334 121.300 -0.298 0.000 3.029 188 W HA 0.627 5.272 4.660 -0.026 0.000 0.339 188 W C 0.351 176.680 176.519 -0.317 0.000 1.198 188 W CA -1.021 56.158 57.345 -0.277 0.000 1.148 188 W CB 0.611 29.930 29.460 -0.234 0.000 1.451 188 W HN 0.282 nan 8.180 nan 0.000 0.564 189 I N 0.936 121.528 120.570 0.037 0.000 2.899 189 I HA 0.037 4.196 4.170 -0.018 0.000 0.257 189 I C 0.062 176.166 176.117 -0.022 0.000 1.115 189 I CA 0.723 61.990 61.300 -0.055 0.000 1.451 189 I CB -0.688 37.349 38.000 0.061 0.000 1.251 189 I HN 0.383 nan 8.210 nan 0.000 0.456 190 N N 2.065 120.837 118.700 0.119 0.000 2.469 190 N HA 0.233 4.962 4.740 -0.018 0.000 0.253 190 N C -0.576 174.891 175.510 -0.071 0.000 0.970 190 N CA -0.126 53.011 53.050 0.145 0.000 0.940 190 N CB 2.758 41.320 38.487 0.126 0.000 1.128 190 N HN -0.179 nan 8.380 nan 0.000 0.503 191 V N 4.309 124.109 119.914 -0.190 0.000 2.479 191 V HA 0.125 4.234 4.120 -0.018 0.000 0.281 191 V C -1.796 174.005 176.094 -0.488 0.000 1.031 191 V CA -1.046 60.928 62.300 -0.543 0.000 1.038 191 V CB 0.309 31.863 31.823 -0.449 0.000 0.981 191 V HN 0.451 nan 8.190 nan 0.000 0.478 192 P HA 0.164 nan 4.420 nan 0.000 0.271 192 P C 0.807 177.918 177.300 -0.314 0.000 1.216 192 P CA -0.322 62.490 63.100 -0.480 0.000 0.771 192 P CB 0.527 31.858 31.700 -0.614 0.000 0.864 193 K N 2.380 122.670 120.400 -0.183 0.000 2.228 193 K HA -0.208 4.100 4.320 -0.018 0.000 0.205 193 K C 1.655 178.189 176.600 -0.110 0.000 1.045 193 K CA 1.804 58.021 56.287 -0.117 0.000 0.931 193 K CB -0.490 31.964 32.500 -0.077 0.000 0.727 193 K HN 0.505 nan 8.250 nan 0.000 0.458 194 A N 1.129 123.874 122.820 -0.126 0.000 2.119 194 A HA -0.110 4.199 4.320 -0.018 0.000 0.217 194 A C 1.525 179.070 177.584 -0.066 0.000 1.153 194 A CA 1.116 53.103 52.037 -0.083 0.000 0.692 194 A CB 0.048 19.009 19.000 -0.065 0.000 0.799 194 A HN 0.166 nan 8.150 nan 0.000 0.458 195 E N -0.429 119.698 120.200 -0.122 0.000 2.489 195 E HA 0.013 4.352 4.350 -0.018 0.000 0.204 195 E C 1.156 177.742 176.600 -0.022 0.000 1.006 195 E CA 0.091 56.477 56.400 -0.024 0.000 0.936 195 E CB -0.077 29.542 29.700 -0.134 0.000 1.002 195 E HN 0.732 nan 8.360 nan 0.000 0.488 196 E N 1.344 121.503 120.200 -0.069 0.000 2.219 196 E HA -0.168 4.171 4.350 -0.018 0.000 0.198 196 E C 1.834 178.432 176.600 -0.003 0.000 0.998 196 E CA 0.983 57.381 56.400 -0.002 0.000 0.818 196 E CB -0.056 29.634 29.700 -0.016 0.000 0.741 196 E HN 0.160 nan 8.360 nan 0.000 0.477 197 A N 0.718 123.485 122.820 -0.088 0.000 2.121 197 A HA -0.165 4.144 4.320 -0.018 0.000 0.218 197 A C 1.476 178.949 177.584 -0.185 0.000 1.154 197 A CA 1.057 53.001 52.037 -0.155 0.000 0.679 197 A CB -0.339 18.512 19.000 -0.248 0.000 0.795 197 A HN 0.264 nan 8.150 nan 0.000 0.458 198 H N -3.074 116.020 119.070 0.041 0.000 2.592 198 H HA 0.079 4.624 4.556 -0.019 0.000 0.265 198 H C -0.347 175.015 175.328 0.057 0.000 0.955 198 H CA -0.127 55.946 56.048 0.041 0.000 1.175 198 H CB -0.052 29.734 29.762 0.041 0.000 1.433 198 H HN 0.450 nan 8.280 nan 0.000 0.537 199 Y N 2.898 123.184 120.300 -0.023 0.000 2.587 199 Y HA 0.300 4.840 4.550 -0.017 0.000 0.344 199 Y C 0.435 176.216 175.900 -0.198 0.000 1.061 199 Y CA -1.411 56.609 58.100 -0.134 0.000 1.370 199 Y CB -0.424 37.907 38.460 -0.216 0.000 1.163 199 Y HN 0.073 nan 8.280 nan 0.000 0.527 200 A N 5.818 128.725 122.820 0.145 0.000 2.346 200 A HA 0.264 4.573 4.320 -0.018 0.000 0.252 200 A C -0.815 176.701 177.584 -0.114 0.000 1.089 200 A CA -0.397 51.643 52.037 0.004 0.000 0.797 200 A CB 0.277 19.197 19.000 -0.134 0.000 1.047 200 A HN 0.871 nan 8.150 nan 0.000 0.494 201 W N -0.414 120.848 121.300 -0.064 0.000 2.438 201 W HA 0.520 5.171 4.660 -0.016 0.000 0.324 201 W C 0.733 176.924 176.519 -0.545 0.000 1.119 201 W CA 0.333 57.511 57.345 -0.278 0.000 1.221 201 W CB 1.588 30.809 29.460 -0.398 0.000 1.253 201 W HN 0.937 nan 8.180 nan 0.000 0.555 202 G N 1.242 109.839 108.800 -0.338 0.000 2.477 202 G HA2 0.552 4.500 3.960 -0.018 0.000 0.304 202 G HA3 0.552 4.500 3.960 -0.018 0.000 0.304 202 G C -2.187 172.321 174.900 -0.654 0.000 1.175 202 G CA -0.402 44.259 45.100 -0.733 0.000 0.907 202 G HN 0.406 nan 8.290 nan 0.000 0.509 203 Y N -0.427 119.817 120.300 -0.094 0.000 2.373 203 Y HA 0.559 5.098 4.550 -0.018 0.000 0.336 203 Y C 0.330 176.241 175.900 0.019 0.000 0.979 203 Y CA -0.849 57.246 58.100 -0.008 0.000 1.080 203 Y CB 2.392 40.842 38.460 -0.017 0.000 1.190 203 Y HN 0.395 nan 8.280 nan 0.000 0.446 204 R N 2.355 122.946 120.500 0.152 0.000 2.483 204 R HA 0.235 4.564 4.340 -0.018 0.000 0.303 204 R C -1.083 175.278 176.300 0.102 0.000 0.987 204 R CA -0.523 55.647 56.100 0.117 0.000 0.881 204 R CB 1.003 31.359 30.300 0.093 0.000 1.177 204 R HN 0.849 nan 8.270 nan 0.000 0.451 205 D N 2.828 123.283 120.400 0.091 0.000 2.708 205 D HA -0.197 4.432 4.640 -0.018 0.000 0.236 205 D C 0.774 177.114 176.300 0.066 0.000 1.146 205 D CA 2.172 56.211 54.000 0.066 0.000 0.662 205 D CB -0.863 39.968 40.800 0.052 0.000 1.059 205 D HN 1.052 nan 8.370 nan 0.000 0.428 206 G N -0.535 108.320 108.800 0.091 0.000 2.199 206 G HA2 -0.377 3.572 3.960 -0.018 0.000 0.254 206 G HA3 -0.377 3.572 3.960 -0.018 0.000 0.254 206 G C 0.358 175.340 174.900 0.138 0.000 0.982 206 G CA 0.626 45.778 45.100 0.087 0.000 0.632 206 G HN 0.732 nan 8.290 nan 0.000 0.529 207 K N 0.953 121.432 120.400 0.131 0.000 2.156 207 K HA 0.726 5.035 4.320 -0.018 0.000 0.271 207 K C 0.535 177.169 176.600 0.057 0.000 0.995 207 K CA -0.072 56.264 56.287 0.081 0.000 0.890 207 K CB 1.037 33.556 32.500 0.032 0.000 1.073 207 K HN 0.546 nan 8.250 nan 0.000 0.454 208 A N 3.536 126.305 122.820 -0.085 0.000 2.409 208 A HA 0.417 4.725 4.320 -0.018 0.000 0.267 208 A C -0.356 177.141 177.584 -0.145 0.000 1.127 208 A CA -0.403 51.389 52.037 -0.408 0.000 0.795 208 A CB -0.015 18.600 19.000 -0.642 0.000 1.061 208 A HN 0.608 nan 8.150 nan 0.000 0.502 209 V N 0.525 120.457 119.914 0.030 0.000 3.159 209 V HA 0.958 5.067 4.120 -0.018 0.000 0.308 209 V C -0.611 175.645 176.094 0.271 0.000 1.190 209 V CA -1.099 61.329 62.300 0.212 0.000 1.037 209 V CB 1.878 33.769 31.823 0.113 0.000 1.060 209 V HN 1.015 nan 8.190 nan 0.000 0.437 210 R N 0.705 121.323 120.500 0.197 0.000 2.739 210 R HA 0.848 5.177 4.340 -0.018 0.000 0.271 210 R C -0.231 176.138 176.300 0.115 0.000 1.010 210 R CA 0.079 56.217 56.100 0.062 0.000 0.897 210 R CB 2.154 32.235 30.300 -0.366 0.000 1.236 210 R HN 1.444 nan 8.270 nan 0.000 0.466 211 A N 1.136 124.036 122.820 0.132 0.000 2.466 211 A HA 0.385 4.694 4.320 -0.018 0.000 0.238 211 A C -0.088 177.648 177.584 0.252 0.000 1.074 211 A CA -0.166 51.979 52.037 0.179 0.000 0.774 211 A CB 0.100 19.181 19.000 0.134 0.000 1.015 211 A HN 0.518 nan 8.150 nan 0.000 0.498 212 V N -0.299 119.745 119.914 0.217 0.000 2.919 212 V HA 0.821 4.929 4.120 -0.018 0.000 0.316 212 V C -0.005 176.108 176.094 0.032 0.000 1.077 212 V CA -1.304 61.066 62.300 0.116 0.000 0.977 212 V CB 1.465 33.319 31.823 0.053 0.000 1.039 212 V HN 0.911 nan 8.190 nan 0.000 0.441 213 R N 1.218 121.579 120.500 -0.232 0.000 2.615 213 R HA 0.665 4.994 4.340 -0.018 0.000 0.270 213 R C 0.145 176.353 176.300 -0.154 0.000 1.081 213 R CA 0.268 56.133 56.100 -0.392 0.000 1.154 213 R CB 1.333 31.331 30.300 -0.504 0.000 1.063 213 R HN 0.978 nan 8.270 nan 0.000 0.519 214 V N -1.640 118.202 119.914 -0.119 0.000 3.406 214 V HA 0.535 4.644 4.120 -0.018 0.000 0.305 214 V C 0.006 176.055 176.094 -0.074 0.000 1.136 214 V CA -0.975 61.284 62.300 -0.068 0.000 1.011 214 V CB 1.783 33.583 31.823 -0.039 0.000 1.221 214 V HN 0.644 nan 8.190 nan 0.000 0.454 215 S N 1.989 117.655 115.700 -0.056 0.000 2.549 215 S HA 0.339 4.797 4.470 -0.018 0.000 0.283 215 S C -2.330 172.242 174.600 -0.046 0.000 1.320 215 S CA -0.171 58.000 58.200 -0.048 0.000 1.058 215 S CB 0.129 63.307 63.200 -0.038 0.000 0.882 215 S HN 0.807 nan 8.310 nan 0.000 0.498 216 P HA 0.272 nan 4.420 nan 0.000 0.260 216 P C 0.205 177.488 177.300 -0.027 0.000 1.172 216 P CA 0.489 63.566 63.100 -0.038 0.000 0.760 216 P CB 0.210 31.890 31.700 -0.033 0.000 0.773 217 G N 2.265 111.046 108.800 -0.031 0.000 2.441 217 G HA2 0.309 4.258 3.960 -0.018 0.000 0.294 217 G HA3 0.309 4.258 3.960 -0.018 0.000 0.294 217 G C 0.326 175.197 174.900 -0.048 0.000 1.393 217 G CA -0.608 44.475 45.100 -0.029 0.000 0.796 217 G HN 0.468 nan 8.290 nan 0.000 0.494 218 M N -0.483 119.075 119.600 -0.071 0.000 2.686 218 M HA 0.350 4.819 4.480 -0.018 0.000 0.246 218 M C 0.713 176.939 176.300 -0.124 0.000 1.096 218 M CA 1.431 56.666 55.300 -0.109 0.000 1.076 218 M CB -0.283 32.207 32.600 -0.184 0.000 1.504 218 M HN 0.208 nan 8.290 nan 0.000 0.524 219 L N 0.403 121.566 121.223 -0.100 0.000 2.858 219 L HA 0.140 4.469 4.340 -0.018 0.000 0.251 219 L C 1.427 178.235 176.870 -0.103 0.000 1.149 219 L CA -0.232 54.534 54.840 -0.123 0.000 0.955 219 L CB -0.121 41.897 42.059 -0.068 0.000 1.289 219 L HN 0.272 nan 8.230 nan 0.000 0.542 220 D N 1.343 121.702 120.400 -0.068 0.000 2.144 220 D HA -0.191 4.438 4.640 -0.018 0.000 0.199 220 D C 1.946 178.245 176.300 -0.001 0.000 0.984 220 D CA 1.503 55.479 54.000 -0.040 0.000 0.834 220 D CB 0.080 40.854 40.800 -0.043 0.000 0.955 220 D HN 0.183 nan 8.370 nan 0.000 0.465 221 A N 0.508 123.329 122.820 0.002 0.000 1.897 221 A HA -0.186 4.123 4.320 -0.018 0.000 0.215 221 A C 2.288 179.893 177.584 0.035 0.000 1.181 221 A CA 1.618 53.708 52.037 0.089 0.000 0.620 221 A CB -0.699 18.409 19.000 0.181 0.000 0.821 221 A HN 0.307 nan 8.150 nan 0.000 0.443 222 Q N -0.323 119.359 119.800 -0.197 0.000 2.119 222 Q HA -0.032 4.297 4.340 -0.018 0.000 0.201 222 Q C 2.328 178.271 176.000 -0.094 0.000 0.972 222 Q CA 1.318 56.955 55.803 -0.275 0.000 0.847 222 Q CB -0.421 27.983 28.738 -0.556 0.000 0.903 222 Q HN 0.650 nan 8.270 nan 0.000 0.433 223 A N 0.453 123.241 122.820 -0.053 0.000 1.933 223 A HA -0.210 4.099 4.320 -0.018 0.000 0.218 223 A C 1.890 179.531 177.584 0.095 0.000 1.175 223 A CA 1.193 53.234 52.037 0.007 0.000 0.628 223 A CB -0.751 18.249 19.000 -0.001 0.000 0.814 223 A HN 0.457 nan 8.150 nan 0.000 0.444 224 Y N 0.580 120.851 120.300 -0.049 0.000 2.352 224 Y HA 0.246 4.783 4.550 -0.022 0.000 0.292 224 Y C 1.403 177.280 175.900 -0.039 0.000 1.136 224 Y CA 0.624 58.704 58.100 -0.033 0.000 1.227 224 Y CB -0.845 37.599 38.460 -0.028 0.000 0.991 224 Y HN 0.617 nan 8.280 nan 0.000 0.545 225 G N -0.011 108.759 108.800 -0.051 0.000 2.846 225 G HA2 -0.190 3.759 3.960 -0.018 0.000 0.660 225 G HA3 -0.190 3.759 3.960 -0.018 0.000 0.660 225 G C -0.985 173.750 174.900 -0.275 0.000 1.464 225 G CA -0.428 44.582 45.100 -0.150 0.000 0.891 225 G HN 0.289 nan 8.290 nan 0.000 0.552 226 V N 1.299 121.049 119.914 -0.273 0.000 2.546 226 V HA 0.598 4.707 4.120 -0.018 0.000 0.284 226 V C 0.426 176.307 176.094 -0.356 0.000 1.050 226 V CA -0.012 62.062 62.300 -0.378 0.000 0.981 226 V CB 1.568 33.043 31.823 -0.579 0.000 0.990 226 V HN 0.790 nan 8.190 nan 0.000 0.474 227 K N 2.070 122.257 120.400 -0.355 0.000 2.316 227 K HA 0.809 5.118 4.320 -0.018 0.000 0.251 227 K C -0.388 176.068 176.600 -0.240 0.000 0.934 227 K CA -0.381 55.714 56.287 -0.320 0.000 0.802 227 K CB 2.102 34.334 32.500 -0.445 0.000 1.171 227 K HN 0.809 nan 8.250 nan 0.000 0.426 228 T N 0.529 114.999 114.554 -0.139 0.000 2.749 228 T HA 0.424 4.763 4.350 -0.018 0.000 0.310 228 T C -1.739 173.000 174.700 0.065 0.000 1.496 228 T CA -0.904 61.138 62.100 -0.097 0.000 1.006 228 T CB 0.719 69.504 68.868 -0.139 0.000 1.457 228 T HN 0.745 nan 8.240 nan 0.000 0.497 229 N N 0.523 119.262 118.700 0.064 0.000 2.502 229 N HA 0.445 5.174 4.740 -0.018 0.000 0.280 229 N C 1.045 176.629 175.510 0.123 0.000 1.223 229 N CA -0.535 52.596 53.050 0.136 0.000 0.966 229 N CB 0.436 38.939 38.487 0.027 0.000 1.203 229 N HN 0.267 nan 8.380 nan 0.000 0.565 230 V N -0.118 119.872 119.914 0.127 0.000 2.626 230 V HA -0.199 3.910 4.120 -0.018 0.000 0.252 230 V C 1.889 178.073 176.094 0.149 0.000 1.067 230 V CA 1.827 64.207 62.300 0.133 0.000 1.081 230 V CB -0.827 31.086 31.823 0.151 0.000 0.686 230 V HN 0.650 nan 8.190 nan 0.000 0.468 231 Q N -0.795 118.987 119.800 -0.031 0.000 2.020 231 Q HA -0.188 4.141 4.340 -0.018 0.000 0.198 231 Q C 2.007 178.081 176.000 0.123 0.000 0.974 231 Q CA 1.872 57.674 55.803 -0.003 0.000 0.829 231 Q CB -0.222 28.394 28.738 -0.203 0.000 0.894 231 Q HN 0.560 nan 8.270 nan 0.000 0.433 232 D N 0.387 120.831 120.400 0.072 0.000 2.117 232 D HA -0.150 4.478 4.640 -0.018 0.000 0.197 232 D C 1.687 178.095 176.300 0.181 0.000 0.987 232 D CA 1.040 55.095 54.000 0.092 0.000 0.829 232 D CB -0.044 40.764 40.800 0.014 0.000 0.961 232 D HN 0.052 nan 8.370 nan 0.000 0.460 233 M N 0.485 120.201 119.600 0.193 0.000 2.159 233 M HA -0.024 4.445 4.480 -0.018 0.000 0.263 233 M C 1.845 178.315 176.300 0.283 0.000 1.063 233 M CA 1.052 56.518 55.300 0.277 0.000 1.110 233 M CB -0.508 32.230 32.600 0.230 0.000 1.374 233 M HN 0.015 nan 8.290 nan 0.000 0.411 234 A N -0.184 122.779 122.820 0.238 0.000 1.898 234 A HA -0.145 4.164 4.320 -0.018 0.000 0.216 234 A C 2.030 179.679 177.584 0.109 0.000 1.181 234 A CA 1.814 53.954 52.037 0.172 0.000 0.620 234 A CB -0.849 18.278 19.000 0.212 0.000 0.819 234 A HN 0.608 nan 8.150 nan 0.000 0.442 235 N N -1.117 117.670 118.700 0.145 0.000 2.309 235 N HA -0.144 4.585 4.740 -0.018 0.000 0.182 235 N C 1.592 177.181 175.510 0.132 0.000 1.018 235 N CA 1.041 54.150 53.050 0.098 0.000 0.876 235 N CB -0.349 38.200 38.487 0.103 0.000 0.972 235 N HN 0.842 nan 8.380 nan 0.000 0.434 236 W N 1.911 123.209 121.300 -0.003 0.000 2.355 236 W HA -0.146 4.504 4.660 -0.017 0.000 0.309 236 W C 1.480 177.938 176.519 -0.102 0.000 1.206 236 W CA 0.807 58.132 57.345 -0.034 0.000 1.284 236 W CB -0.045 29.427 29.460 0.021 0.000 1.145 236 W HN -0.202 nan 8.180 nan 0.000 0.502 237 V N 1.927 121.786 119.914 -0.091 0.000 2.343 237 V HA -0.374 3.735 4.120 -0.018 0.000 0.247 237 V C 2.485 178.231 176.094 -0.580 0.000 1.051 237 V CA 2.219 64.281 62.300 -0.397 0.000 1.036 237 V CB -0.854 30.863 31.823 -0.176 0.000 0.654 237 V HN 0.217 nan 8.190 nan 0.000 0.451 238 M N -0.395 119.006 119.600 -0.332 0.000 2.159 238 M HA -0.158 4.311 4.480 -0.018 0.000 0.263 238 M C 2.379 178.466 176.300 -0.356 0.000 1.063 238 M CA 2.065 57.173 55.300 -0.319 0.000 1.110 238 M CB -0.592 31.902 32.600 -0.178 0.000 1.374 238 M HN 0.432 nan 8.290 nan 0.000 0.411 239 A N 0.557 123.183 122.820 -0.323 0.000 1.930 239 A HA -0.136 4.173 4.320 -0.018 0.000 0.217 239 A C 1.869 179.181 177.584 -0.454 0.000 1.175 239 A CA 1.520 53.371 52.037 -0.309 0.000 0.627 239 A CB -0.720 18.155 19.000 -0.207 0.000 0.815 239 A HN 0.516 nan 8.150 nan 0.000 0.443 240 N N -0.747 117.532 118.700 -0.702 0.000 2.300 240 N HA -0.019 4.710 4.740 -0.018 0.000 0.179 240 N C 1.764 176.784 175.510 -0.817 0.000 1.016 240 N CA 1.204 53.793 53.050 -0.769 0.000 0.876 240 N CB -0.206 37.702 38.487 -0.965 0.000 0.979 240 N HN 0.504 nan 8.380 nan 0.000 0.432 241 M N 0.225 119.216 119.600 -1.015 0.000 2.175 241 M HA -0.025 4.444 4.480 -0.018 0.000 0.264 241 M C 0.583 176.637 176.300 -0.411 0.000 1.063 241 M CA 0.913 55.709 55.300 -0.839 0.000 1.119 241 M CB 0.213 32.363 32.600 -0.749 0.000 1.377 241 M HN -0.011 nan 8.290 nan 0.000 0.415 242 A N 0.227 122.835 122.820 -0.353 0.000 3.216 242 A HA 0.371 4.680 4.320 -0.018 0.000 0.321 242 A C -2.006 175.460 177.584 -0.195 0.000 1.042 242 A CA -1.067 50.833 52.037 -0.228 0.000 0.838 242 A CB -0.098 18.787 19.000 -0.191 0.000 1.136 242 A HN 0.089 nan 8.150 nan 0.000 0.483 243 P HA -0.207 nan 4.420 nan 0.000 0.225 243 P C 1.065 178.304 177.300 -0.102 0.000 1.148 243 P CA 1.164 64.178 63.100 -0.144 0.000 0.779 243 P CB 0.218 31.840 31.700 -0.129 0.000 0.780 244 E N 0.256 120.398 120.200 -0.098 0.000 2.265 244 E HA -0.170 4.169 4.350 -0.018 0.000 0.196 244 E C 0.958 177.516 176.600 -0.070 0.000 0.996 244 E CA 0.939 57.294 56.400 -0.075 0.000 0.832 244 E CB -1.012 28.644 29.700 -0.073 0.000 0.756 244 E HN 0.282 nan 8.360 nan 0.000 0.491 245 N N 0.871 119.522 118.700 -0.083 0.000 2.336 245 N HA 0.060 4.789 4.740 -0.018 0.000 0.189 245 N C -0.196 175.277 175.510 -0.062 0.000 1.113 245 N CA 0.102 53.108 53.050 -0.072 0.000 0.858 245 N CB 0.862 39.300 38.487 -0.082 0.000 0.970 245 N HN -0.006 nan 8.380 nan 0.000 0.471 246 V N 1.477 121.353 119.914 -0.063 0.000 2.432 246 V HA 0.242 4.351 4.120 -0.018 0.000 0.271 246 V C 1.303 177.376 176.094 -0.034 0.000 1.046 246 V CA -0.329 61.943 62.300 -0.046 0.000 0.945 246 V CB 1.121 32.914 31.823 -0.050 0.000 0.992 246 V HN 0.143 nan 8.190 nan 0.000 0.471 247 A N 3.756 126.561 122.820 -0.025 0.000 1.898 247 A HA -0.011 4.297 4.320 -0.018 0.000 0.214 247 A C 0.853 178.428 177.584 -0.015 0.000 1.183 247 A CA 0.482 52.507 52.037 -0.020 0.000 0.622 247 A CB -0.404 18.585 19.000 -0.018 0.000 0.824 247 A HN 0.833 nan 8.150 nan 0.000 0.444 248 D N 0.264 120.658 120.400 -0.010 0.000 2.472 248 D HA 0.380 5.008 4.640 -0.018 0.000 0.248 248 D C 1.235 177.532 176.300 -0.004 0.000 1.174 248 D CA 0.632 54.630 54.000 -0.005 0.000 0.883 248 D CB 1.022 41.822 40.800 0.001 0.000 1.149 248 D HN 0.328 nan 8.370 nan 0.000 0.488 249 A N 2.834 125.652 122.820 -0.004 0.000 1.883 249 A HA -0.226 4.083 4.320 -0.018 0.000 0.217 249 A C 2.182 179.768 177.584 0.003 0.000 1.186 249 A CA 1.954 53.989 52.037 -0.003 0.000 0.624 249 A CB -0.638 18.360 19.000 -0.002 0.000 0.822 249 A HN 0.592 nan 8.150 nan 0.000 0.444 250 S N -0.732 114.973 115.700 0.008 0.000 2.387 250 S HA -0.063 4.396 4.470 -0.018 0.000 0.226 250 S C 1.835 176.448 174.600 0.023 0.000 1.026 250 S CA 1.220 59.429 58.200 0.016 0.000 0.972 250 S CB -0.525 62.685 63.200 0.016 0.000 0.814 250 S HN 0.395 nan 8.310 nan 0.000 0.477 251 L N 2.180 123.416 121.223 0.021 0.000 2.056 251 L HA 0.106 4.435 4.340 -0.018 0.000 0.207 251 L C 2.501 179.384 176.870 0.021 0.000 1.078 251 L CA 1.904 56.764 54.840 0.033 0.000 0.749 251 L CB -0.850 41.230 42.059 0.035 0.000 0.901 251 L HN 0.364 nan 8.230 nan 0.000 0.433 252 K N -0.892 119.509 120.400 0.002 0.000 2.063 252 K HA -0.242 4.067 4.320 -0.018 0.000 0.208 252 K C 2.069 178.664 176.600 -0.008 0.000 1.048 252 K CA 1.978 58.255 56.287 -0.017 0.000 0.928 252 K CB -0.157 32.329 32.500 -0.023 0.000 0.713 252 K HN 0.528 nan 8.250 nan 0.000 0.442 253 Q N -0.726 119.079 119.800 0.007 0.000 2.123 253 Q HA -0.069 4.260 4.340 -0.018 0.000 0.199 253 Q C 2.110 178.135 176.000 0.041 0.000 0.966 253 Q CA 1.229 57.043 55.803 0.018 0.000 0.845 253 Q CB -0.060 28.691 28.738 0.022 0.000 0.907 253 Q HN 0.546 nan 8.270 nan 0.000 0.439 254 G N 1.011 109.843 108.800 0.053 0.000 2.422 254 G HA2 -0.222 3.727 3.960 -0.018 0.000 0.218 254 G HA3 -0.222 3.727 3.960 -0.018 0.000 0.218 254 G C 1.401 176.360 174.900 0.098 0.000 1.146 254 G CA 0.472 45.624 45.100 0.087 0.000 0.769 254 G HN 0.218 nan 8.290 nan 0.000 0.547 255 I N 1.305 121.908 120.570 0.055 0.000 2.226 255 I HA -0.187 3.971 4.170 -0.018 0.000 0.245 255 I C 3.286 179.422 176.117 0.032 0.000 1.100 255 I CA 0.968 62.283 61.300 0.025 0.000 1.374 255 I CB -0.189 37.766 38.000 -0.075 0.000 1.057 255 I HN 0.252 nan 8.210 nan 0.000 0.413 256 A N 0.928 123.756 122.820 0.014 0.000 1.902 256 A HA -0.162 4.147 4.320 -0.018 0.000 0.217 256 A C 2.282 179.899 177.584 0.055 0.000 1.181 256 A CA 1.370 53.411 52.037 0.008 0.000 0.623 256 A CB -0.864 18.131 19.000 -0.009 0.000 0.818 256 A HN 0.382 nan 8.150 nan 0.000 0.443 257 L N -0.787 120.496 121.223 0.099 0.000 2.131 257 L HA -0.205 4.123 4.340 -0.018 0.000 0.210 257 L C 3.004 180.039 176.870 0.275 0.000 1.092 257 L CA 0.999 55.945 54.840 0.177 0.000 0.759 257 L CB -0.480 41.691 42.059 0.187 0.000 0.903 257 L HN 0.447 nan 8.230 nan 0.000 0.435 258 A N -0.886 122.084 122.820 0.252 0.000 2.015 258 A HA -0.183 4.126 4.320 -0.018 0.000 0.219 258 A C 2.062 179.876 177.584 0.383 0.000 1.163 258 A CA 1.189 53.431 52.037 0.343 0.000 0.646 258 A CB -0.235 19.002 19.000 0.394 0.000 0.806 258 A HN 0.484 nan 8.150 nan 0.000 0.448 259 Q N -0.004 119.930 119.800 0.222 0.000 2.247 259 Q HA 0.201 4.530 4.340 -0.018 0.000 0.204 259 Q C -0.243 175.782 176.000 0.041 0.000 0.872 259 Q CA -0.334 55.536 55.803 0.113 0.000 0.951 259 Q CB 0.449 29.167 28.738 -0.034 0.000 1.099 259 Q HN 0.508 nan 8.270 nan 0.000 0.501 260 S N 0.675 116.394 115.700 0.032 0.000 2.603 260 S HA 0.315 4.774 4.470 -0.018 0.000 0.268 260 S C -0.038 174.387 174.600 -0.292 0.000 1.317 260 S CA -0.410 57.668 58.200 -0.203 0.000 1.012 260 S CB 0.703 63.687 63.200 -0.361 0.000 0.926 260 S HN 0.170 nan 8.310 nan 0.000 0.539 261 R N 1.176 121.466 120.500 -0.350 0.000 2.207 261 R HA 0.308 4.637 4.340 -0.018 0.000 0.334 261 R C -0.432 175.648 176.300 -0.367 0.000 1.013 261 R CA -0.009 55.979 56.100 -0.187 0.000 0.858 261 R CB 0.181 30.396 30.300 -0.141 0.000 1.094 261 R HN 0.654 nan 8.270 nan 0.000 0.457 262 Y N 0.288 120.585 120.300 -0.006 0.000 2.522 262 Y HA 0.245 4.785 4.550 -0.017 0.000 0.277 262 Y C -0.107 175.476 175.900 -0.527 0.000 1.104 262 Y CA 0.102 58.029 58.100 -0.289 0.000 1.260 262 Y CB 0.565 38.858 38.460 -0.280 0.000 1.151 262 Y HN 0.453 nan 8.280 nan 0.000 0.539 263 W N -0.351 121.102 121.300 0.255 0.000 3.217 263 W HA 0.553 5.201 4.660 -0.020 0.000 0.323 263 W C -0.682 175.924 176.519 0.145 0.000 1.216 263 W CA -1.245 56.204 57.345 0.172 0.000 1.194 263 W CB 1.077 30.618 29.460 0.135 0.000 1.397 263 W HN -0.516 nan 8.180 nan 0.000 0.537 264 R N 2.210 122.882 120.500 0.286 0.000 2.387 264 R HA 0.708 5.037 4.340 -0.018 0.000 0.314 264 R C -1.456 174.833 176.300 -0.019 0.000 0.958 264 R CA -0.673 55.401 56.100 -0.043 0.000 0.846 264 R CB 0.740 30.962 30.300 -0.130 0.000 1.147 264 R HN 0.585 nan 8.270 nan 0.000 0.447 265 I N 5.291 125.804 120.570 -0.096 0.000 2.495 265 I HA 0.317 4.476 4.170 -0.018 0.000 0.277 265 I C 0.862 176.921 176.117 -0.097 0.000 1.045 265 I CA 0.084 61.350 61.300 -0.055 0.000 1.135 265 I CB 1.650 39.644 38.000 -0.010 0.000 1.241 265 I HN 1.005 nan 8.210 nan 0.000 0.469 266 G N 4.747 113.491 108.800 -0.093 0.000 2.602 266 G HA2 -0.355 3.594 3.960 -0.018 0.000 0.310 266 G HA3 -0.355 3.594 3.960 -0.018 0.000 0.310 266 G C 0.859 175.682 174.900 -0.128 0.000 1.183 266 G CA 0.609 45.658 45.100 -0.086 0.000 0.979 266 G HN 0.769 nan 8.290 nan 0.000 0.545 267 S N 0.335 115.975 115.700 -0.101 0.000 2.556 267 S HA 0.503 4.962 4.470 -0.018 0.000 0.216 267 S C 0.876 175.413 174.600 -0.105 0.000 0.970 267 S CA 1.098 59.242 58.200 -0.094 0.000 0.912 267 S CB -0.184 62.990 63.200 -0.042 0.000 0.790 267 S HN 1.237 nan 8.310 nan 0.000 0.504 268 M N -0.419 119.095 119.600 -0.143 0.000 2.762 268 M HA 0.780 5.249 4.480 -0.018 0.000 0.306 268 M C -1.658 174.493 176.300 -0.248 0.000 1.223 268 M CA -0.959 54.316 55.300 -0.042 0.000 0.896 268 M CB 0.879 33.542 32.600 0.105 0.000 1.684 268 M HN -0.025 nan 8.290 nan 0.000 0.491 269 Y N -0.255 120.150 120.300 0.176 0.000 2.442 269 Y HA 0.528 5.066 4.550 -0.019 0.000 0.344 269 Y C -0.771 175.282 175.900 0.255 0.000 0.976 269 Y CA -0.703 57.513 58.100 0.193 0.000 1.040 269 Y CB 2.042 40.584 38.460 0.136 0.000 1.228 269 Y HN 0.673 nan 8.280 nan 0.000 0.451 270 Q N 1.762 121.830 119.800 0.447 0.000 2.274 270 Q HA 0.618 4.947 4.340 -0.018 0.000 0.256 270 Q C -0.082 176.207 176.000 0.481 0.000 0.927 270 Q CA -0.187 55.884 55.803 0.447 0.000 0.939 270 Q CB 1.285 30.301 28.738 0.463 0.000 1.201 270 Q HN 0.900 nan 8.270 nan 0.000 0.426 271 G N 2.698 111.758 108.800 0.433 0.000 2.857 271 G HA2 0.505 4.454 3.960 -0.018 0.000 0.217 271 G HA3 0.505 4.454 3.960 -0.018 0.000 0.217 271 G C -0.989 174.091 174.900 0.300 0.000 1.357 271 G CA -0.841 44.543 45.100 0.475 0.000 1.033 271 G HN 0.585 nan 8.290 nan 0.000 0.571 272 L N 1.281 122.656 121.223 0.253 0.000 2.270 272 L HA 0.445 4.774 4.340 -0.018 0.000 0.286 272 L C 1.370 178.304 176.870 0.107 0.000 1.059 272 L CA 0.492 55.357 54.840 0.041 0.000 0.839 272 L CB 0.421 42.500 42.059 0.033 0.000 1.221 272 L HN 1.062 nan 8.230 nan 0.000 0.431 273 G N 2.199 111.037 108.800 0.064 0.000 3.909 273 G HA2 -0.302 3.647 3.960 -0.018 0.000 0.218 273 G HA3 -0.302 3.647 3.960 -0.018 0.000 0.218 273 G C 0.018 174.974 174.900 0.093 0.000 1.404 273 G CA -0.225 44.903 45.100 0.047 0.000 0.905 273 G HN 0.504 nan 8.290 nan 0.000 0.589 274 W N 2.247 123.673 121.300 0.210 0.000 2.137 274 W HA 0.576 5.225 4.660 -0.018 0.000 0.344 274 W C 0.879 177.537 176.519 0.232 0.000 1.286 274 W CA -0.046 57.415 57.345 0.193 0.000 1.240 274 W CB 0.387 29.928 29.460 0.136 0.000 1.141 274 W HN 0.332 nan 8.180 nan 0.000 0.579 275 E N 1.212 121.755 120.200 0.572 0.000 2.288 275 E HA 0.554 4.893 4.350 -0.018 0.000 0.268 275 E C -0.928 175.958 176.600 0.477 0.000 0.885 275 E CA -1.157 55.543 56.400 0.499 0.000 0.767 275 E CB 1.892 31.877 29.700 0.475 0.000 1.220 275 E HN 0.173 nan 8.360 nan 0.000 0.427 276 M N 1.777 121.610 119.600 0.388 0.000 2.550 276 M HA 0.496 4.965 4.480 -0.018 0.000 0.292 276 M C -1.526 174.984 176.300 0.350 0.000 1.221 276 M CA -0.357 55.111 55.300 0.281 0.000 0.873 276 M CB 1.813 34.514 32.600 0.169 0.000 1.727 276 M HN 0.300 nan 8.290 nan 0.000 0.459 277 L N 1.356 122.754 121.223 0.290 0.000 2.409 277 L HA 0.574 4.903 4.340 -0.018 0.000 0.262 277 L C -0.540 176.496 176.870 0.276 0.000 0.992 277 L CA -0.742 54.279 54.840 0.301 0.000 0.817 277 L CB 2.012 44.171 42.059 0.167 0.000 1.350 277 L HN 0.591 nan 8.230 nan 0.000 0.411 278 N N 1.047 119.901 118.700 0.257 0.000 2.492 278 N HA 0.034 4.762 4.740 -0.018 0.000 0.260 278 N C -1.144 174.493 175.510 0.211 0.000 1.215 278 N CA -0.025 53.131 53.050 0.176 0.000 0.923 278 N CB 1.040 39.603 38.487 0.126 0.000 1.092 278 N HN 0.534 nan 8.380 nan 0.000 0.448 279 W N 4.130 125.465 121.300 0.059 0.000 2.520 279 W HA 0.372 5.021 4.660 -0.018 0.000 0.323 279 W C -2.278 174.265 176.519 0.041 0.000 1.062 279 W CA -1.569 55.819 57.345 0.071 0.000 1.215 279 W CB 1.238 30.747 29.460 0.081 0.000 1.340 279 W HN 0.388 nan 8.180 nan 0.000 0.516 280 P HA 0.227 nan 4.420 nan 0.000 0.275 280 P C -1.321 175.539 177.300 -0.734 0.000 1.228 280 P CA -0.102 62.071 63.100 -1.545 0.000 0.786 280 P CB 2.493 33.478 31.700 -1.191 0.000 0.927 281 V N 1.454 120.930 119.914 -0.730 0.000 2.841 281 V HA 0.270 4.379 4.120 -0.018 0.000 0.310 281 V C -0.419 175.561 176.094 -0.189 0.000 1.090 281 V CA -0.821 61.315 62.300 -0.274 0.000 0.930 281 V CB 2.264 34.034 31.823 -0.089 0.000 1.014 281 V HN 0.482 nan 8.190 nan 0.000 0.425 282 E N 3.010 123.103 120.200 -0.179 0.000 2.373 282 E HA 0.372 4.710 4.350 -0.018 0.000 0.263 282 E C 1.005 177.361 176.600 -0.408 0.000 1.073 282 E CA 0.422 56.703 56.400 -0.199 0.000 0.894 282 E CB 1.861 31.456 29.700 -0.175 0.000 1.008 282 E HN 0.850 nan 8.360 nan 0.000 0.420 283 A N 3.774 126.124 122.820 -0.784 0.000 1.908 283 A HA -0.254 4.055 4.320 -0.018 0.000 0.218 283 A C 1.628 178.899 177.584 -0.523 0.000 1.181 283 A CA 1.986 53.342 52.037 -1.134 0.000 0.627 283 A CB -0.609 17.660 19.000 -1.218 0.000 0.818 283 A HN 0.716 nan 8.150 nan 0.000 0.445 284 N N -0.208 118.288 118.700 -0.339 0.000 2.289 284 N HA -0.121 4.608 4.740 -0.018 0.000 0.184 284 N C 1.350 176.753 175.510 -0.179 0.000 1.016 284 N CA 2.084 55.005 53.050 -0.214 0.000 0.872 284 N CB -1.427 36.968 38.487 -0.153 0.000 0.973 284 N HN 0.347 nan 8.380 nan 0.000 0.433 285 T N 0.820 115.259 114.554 -0.192 0.000 2.777 285 T HA -0.003 4.336 4.350 -0.018 0.000 0.266 285 T C 2.030 176.647 174.700 -0.137 0.000 1.040 285 T CA 1.412 63.425 62.100 -0.144 0.000 1.141 285 T CB -0.204 68.581 68.868 -0.137 0.000 0.868 285 T HN 0.101 nan 8.240 nan 0.000 0.444 286 V N 1.082 120.871 119.914 -0.207 0.000 2.323 286 V HA -0.099 4.010 4.120 -0.018 0.000 0.244 286 V C 2.662 178.709 176.094 -0.078 0.000 1.041 286 V CA 1.130 63.331 62.300 -0.166 0.000 1.025 286 V CB -0.788 30.816 31.823 -0.365 0.000 0.656 286 V HN 0.286 nan 8.190 nan 0.000 0.451 287 V N 0.138 119.970 119.914 -0.135 0.000 2.295 287 V HA -0.285 3.824 4.120 -0.018 0.000 0.246 287 V C 2.444 178.493 176.094 -0.074 0.000 1.049 287 V CA 2.188 64.429 62.300 -0.099 0.000 1.024 287 V CB -0.717 31.030 31.823 -0.126 0.000 0.648 287 V HN 0.594 nan 8.190 nan 0.000 0.447 288 E N 0.196 120.347 120.200 -0.081 0.000 2.150 288 E HA -0.126 4.213 4.350 -0.018 0.000 0.193 288 E C 2.255 178.829 176.600 -0.044 0.000 0.985 288 E CA 1.053 57.416 56.400 -0.062 0.000 0.814 288 E CB -0.384 29.276 29.700 -0.067 0.000 0.752 288 E HN 0.658 nan 8.360 nan 0.000 0.466 289 G N 0.761 109.543 108.800 -0.030 0.000 2.572 289 G HA2 -0.207 3.742 3.960 -0.018 0.000 0.216 289 G HA3 -0.207 3.742 3.960 -0.018 0.000 0.216 289 G C 1.573 176.472 174.900 -0.002 0.000 1.133 289 G CA 0.774 45.871 45.100 -0.006 0.000 0.791 289 G HN 0.334 nan 8.290 nan 0.000 0.538 290 S N -0.241 115.454 115.700 -0.009 0.000 2.562 290 S HA 0.039 4.497 4.470 -0.018 0.000 0.221 290 S C 0.553 175.114 174.600 -0.065 0.000 0.975 290 S CA 0.107 58.285 58.200 -0.037 0.000 0.918 290 S CB -0.003 63.164 63.200 -0.055 0.000 0.772 290 S HN 0.284 nan 8.310 nan 0.000 0.531 291 D N 2.233 122.601 120.400 -0.054 0.000 2.425 291 D HA 0.225 4.854 4.640 -0.018 0.000 0.247 291 D C 1.423 177.689 176.300 -0.056 0.000 1.147 291 D CA 0.608 54.577 54.000 -0.052 0.000 0.879 291 D CB 1.260 42.036 40.800 -0.041 0.000 1.179 291 D HN 0.245 nan 8.370 nan 0.000 0.456 292 S N 3.827 119.495 115.700 -0.053 0.000 2.387 292 S HA -0.251 4.208 4.470 -0.018 0.000 0.230 292 S C 1.795 176.371 174.600 -0.039 0.000 1.035 292 S CA 0.657 58.826 58.200 -0.052 0.000 1.014 292 S CB -0.225 62.954 63.200 -0.035 0.000 0.836 292 S HN 0.465 nan 8.310 nan 0.000 0.466 293 K N 0.588 120.971 120.400 -0.028 0.000 2.113 293 K HA -0.041 4.268 4.320 -0.018 0.000 0.208 293 K C 2.188 178.774 176.600 -0.025 0.000 1.047 293 K CA 1.527 57.802 56.287 -0.020 0.000 0.928 293 K CB -0.772 31.718 32.500 -0.017 0.000 0.716 293 K HN 0.449 nan 8.250 nan 0.000 0.446 294 V N -0.103 119.790 119.914 -0.035 0.000 2.672 294 V HA 0.069 4.178 4.120 -0.018 0.000 0.242 294 V C 2.043 178.106 176.094 -0.053 0.000 1.059 294 V CA 1.461 63.738 62.300 -0.038 0.000 1.081 294 V CB 0.098 31.900 31.823 -0.035 0.000 0.752 294 V HN 0.235 nan 8.190 nan 0.000 0.472 295 A N 0.082 122.858 122.820 -0.074 0.000 1.978 295 A HA -0.053 4.256 4.320 -0.018 0.000 0.220 295 A C 1.992 179.494 177.584 -0.136 0.000 1.170 295 A CA 2.094 54.055 52.037 -0.127 0.000 0.636 295 A CB -0.488 18.405 19.000 -0.178 0.000 0.810 295 A HN 0.607 nan 8.150 nan 0.000 0.448 296 L N -1.309 119.868 121.223 -0.077 0.000 2.640 296 L HA 0.281 4.610 4.340 -0.018 0.000 0.230 296 L C 1.157 178.028 176.870 0.000 0.000 1.123 296 L CA -0.083 54.742 54.840 -0.025 0.000 0.900 296 L CB -0.259 41.800 42.059 0.001 0.000 1.146 296 L HN 0.353 nan 8.230 nan 0.000 0.484 297 A N 1.734 124.543 122.820 -0.018 0.000 2.351 297 A HA 0.465 4.774 4.320 -0.018 0.000 0.257 297 A C -2.249 175.305 177.584 -0.050 0.000 1.087 297 A CA -0.962 51.066 52.037 -0.015 0.000 0.798 297 A CB -0.281 18.706 19.000 -0.022 0.000 1.033 297 A HN -0.079 nan 8.150 nan 0.000 0.488 298 P HA 0.461 nan 4.420 nan 0.000 0.293 298 P C -1.164 175.979 177.300 -0.261 0.000 1.313 298 P CA 0.151 63.110 63.100 -0.235 0.000 0.787 298 P CB 0.695 32.194 31.700 -0.335 0.000 0.910 299 L N 5.517 126.586 121.223 -0.257 0.000 2.354 299 L HA 0.567 4.896 4.340 -0.018 0.000 0.264 299 L C -2.243 174.483 176.870 -0.240 0.000 1.008 299 L CA -2.917 51.802 54.840 -0.203 0.000 0.819 299 L CB 2.647 44.635 42.059 -0.118 0.000 1.339 299 L HN 0.169 nan 8.230 nan 0.000 0.420 300 P HA 0.111 nan 4.420 nan 0.000 0.271 300 P C -0.889 176.345 177.300 -0.110 0.000 1.216 300 P CA -0.143 62.861 63.100 -0.160 0.000 0.776 300 P CB 1.381 33.023 31.700 -0.097 0.000 0.881 301 V N -0.470 119.382 119.914 -0.103 0.000 2.769 301 V HA 0.889 4.998 4.120 -0.018 0.000 0.312 301 V C -0.408 175.769 176.094 0.137 0.000 1.058 301 V CA -1.369 60.928 62.300 -0.005 0.000 0.952 301 V CB 1.534 33.264 31.823 -0.154 0.000 1.019 301 V HN 0.660 nan 8.190 nan 0.000 0.445 302 A N 2.706 125.662 122.820 0.227 0.000 2.273 302 A HA 0.612 4.921 4.320 -0.018 0.000 0.315 302 A C -0.023 177.773 177.584 0.352 0.000 1.256 302 A CA -0.556 51.616 52.037 0.225 0.000 0.851 302 A CB 0.599 19.674 19.000 0.126 0.000 1.172 302 A HN 1.112 nan 8.150 nan 0.000 0.508 303 E N 2.284 122.690 120.200 0.344 0.000 2.384 303 E HA 0.317 4.656 4.350 -0.018 0.000 0.266 303 E C -1.120 175.460 176.600 -0.033 0.000 1.012 303 E CA -0.162 56.300 56.400 0.105 0.000 0.901 303 E CB 0.695 30.416 29.700 0.035 0.000 0.967 303 E HN 0.328 nan 8.360 nan 0.000 0.435 304 V N 5.323 125.127 119.914 -0.183 0.000 2.275 304 V HA 0.214 4.323 4.120 -0.018 0.000 0.272 304 V C -0.461 175.521 176.094 -0.188 0.000 1.028 304 V CA -0.669 61.558 62.300 -0.121 0.000 0.810 304 V CB 0.410 32.177 31.823 -0.093 0.000 1.043 304 V HN 0.639 nan 8.190 nan 0.000 0.453 305 N N 5.642 124.269 118.700 -0.121 0.000 2.442 305 N HA 0.650 5.379 4.740 -0.018 0.000 0.274 305 N C -1.990 173.481 175.510 -0.065 0.000 1.002 305 N CA -1.040 51.948 53.050 -0.104 0.000 0.910 305 N CB 2.159 40.596 38.487 -0.083 0.000 1.244 305 N HN 0.466 nan 8.380 nan 0.000 0.492 306 P HA 0.415 nan 4.420 nan 0.000 0.274 306 P C -2.772 174.447 177.300 -0.134 0.000 1.256 306 P CA -1.171 61.881 63.100 -0.081 0.000 0.795 306 P CB -0.113 31.554 31.700 -0.054 0.000 1.038 307 P HA 0.085 nan 4.420 nan 0.000 0.265 307 P C -0.519 176.610 177.300 -0.285 0.000 1.193 307 P CA 0.308 63.200 63.100 -0.346 0.000 0.765 307 P CB 0.073 31.438 31.700 -0.559 0.000 0.823 308 A N 5.682 128.329 122.820 -0.288 0.000 2.409 308 A HA 0.427 4.736 4.320 -0.018 0.000 0.267 308 A C -2.133 175.314 177.584 -0.227 0.000 1.127 308 A CA -1.327 50.581 52.037 -0.216 0.000 0.795 308 A CB -0.732 18.149 19.000 -0.200 0.000 1.061 308 A HN 0.385 nan 8.150 nan 0.000 0.502 309 P HA 0.194 nan 4.420 nan 0.000 0.271 309 P C -2.479 174.743 177.300 -0.130 0.000 1.244 309 P CA -0.909 62.111 63.100 -0.133 0.000 0.793 309 P CB -0.343 31.301 31.700 -0.092 0.000 0.984 310 P HA -0.067 nan 4.420 nan 0.000 0.261 310 P C -0.762 176.478 177.300 -0.099 0.000 1.165 310 P CA 0.736 63.778 63.100 -0.097 0.000 0.759 310 P CB 0.068 31.722 31.700 -0.077 0.000 0.772 311 V N 5.822 125.670 119.914 -0.110 0.000 2.350 311 V HA 0.087 4.196 4.120 -0.018 0.000 0.276 311 V C 1.470 177.523 176.094 -0.068 0.000 1.028 311 V CA -0.325 61.918 62.300 -0.096 0.000 0.860 311 V CB 1.320 33.066 31.823 -0.128 0.000 0.990 311 V HN 0.521 nan 8.190 nan 0.000 0.453 312 K N 3.755 124.125 120.400 -0.050 0.000 2.063 312 K HA -0.069 4.240 4.320 -0.018 0.000 0.208 312 K C 1.323 177.914 176.600 -0.015 0.000 1.048 312 K CA 1.463 57.726 56.287 -0.040 0.000 0.928 312 K CB -0.259 32.220 32.500 -0.035 0.000 0.713 312 K HN 0.723 nan 8.250 nan 0.000 0.442 313 A N 2.347 125.184 122.820 0.029 0.000 3.048 313 A HA 0.224 4.533 4.320 -0.018 0.000 0.264 313 A C -0.374 177.306 177.584 0.160 0.000 1.796 313 A CA 0.010 52.123 52.037 0.128 0.000 1.445 313 A CB -0.294 18.796 19.000 0.151 0.000 1.074 313 A HN 0.072 nan 8.150 nan 0.000 0.621 314 S N 0.567 116.327 115.700 0.100 0.000 2.599 314 S HA 0.572 5.031 4.470 -0.018 0.000 0.287 314 S C -1.039 173.610 174.600 0.081 0.000 1.105 314 S CA -0.581 57.679 58.200 0.101 0.000 0.899 314 S CB 1.287 64.463 63.200 -0.039 0.000 1.100 314 S HN 0.699 nan 8.310 nan 0.000 0.482 315 W N 3.666 124.946 121.300 -0.033 0.000 2.291 315 W HA 0.582 5.231 4.660 -0.018 0.000 0.312 315 W C -1.920 174.413 176.519 -0.309 0.000 1.061 315 W CA -0.577 56.681 57.345 -0.145 0.000 1.296 315 W CB 0.586 30.070 29.460 0.041 0.000 1.223 315 W HN 0.343 nan 8.180 nan 0.000 0.421 316 V N 7.638 127.068 119.914 -0.807 0.000 2.435 316 V HA 0.443 4.552 4.120 -0.018 0.000 0.290 316 V C 0.003 175.649 176.094 -0.746 0.000 1.030 316 V CA -0.317 61.480 62.300 -0.837 0.000 0.881 316 V CB 1.196 32.050 31.823 -1.615 0.000 0.983 316 V HN 0.676 nan 8.190 nan 0.000 0.445 317 H N 2.458 121.419 119.070 -0.181 0.000 2.948 317 H HA 0.903 5.448 4.556 -0.018 0.000 0.315 317 H C -1.299 174.254 175.328 0.374 0.000 1.360 317 H CA -1.307 54.758 56.048 0.027 0.000 1.125 317 H CB 2.255 32.077 29.762 0.100 0.000 1.844 317 H HN 0.440 nan 8.280 nan 0.000 0.529 318 K N 1.153 121.661 120.400 0.180 0.000 2.570 318 K HA 0.262 4.570 4.320 -0.018 0.000 0.256 318 K C -1.431 175.259 176.600 0.150 0.000 0.939 318 K CA -0.025 56.313 56.287 0.085 0.000 0.833 318 K CB 2.106 34.628 32.500 0.036 0.000 1.318 318 K HN 0.945 nan 8.250 nan 0.000 0.433 319 T N -0.144 114.510 114.554 0.167 0.000 2.943 319 T HA 0.912 5.251 4.350 -0.018 0.000 0.284 319 T C 0.151 174.925 174.700 0.124 0.000 1.015 319 T CA -0.499 61.749 62.100 0.247 0.000 1.042 319 T CB 1.698 70.639 68.868 0.121 0.000 1.055 319 T HN 0.691 nan 8.240 nan 0.000 0.500 320 G N 0.235 109.110 108.800 0.125 0.000 2.755 320 G HA2 0.571 4.520 3.960 -0.018 0.000 0.297 320 G HA3 0.571 4.520 3.960 -0.018 0.000 0.297 320 G C -1.378 173.588 174.900 0.109 0.000 1.441 320 G CA -0.788 44.377 45.100 0.108 0.000 0.964 320 G HN 0.865 nan 8.290 nan 0.000 0.540 321 S N -0.814 114.950 115.700 0.106 0.000 2.607 321 S HA 0.914 5.373 4.470 -0.018 0.000 0.273 321 S C -0.058 174.626 174.600 0.140 0.000 1.148 321 S CA -0.316 57.963 58.200 0.132 0.000 0.833 321 S CB 2.176 65.433 63.200 0.094 0.000 1.130 321 S HN 1.402 nan 8.310 nan 0.000 0.470 322 T N -2.277 112.391 114.554 0.190 0.000 2.669 322 T HA 0.657 4.996 4.350 -0.018 0.000 0.283 322 T C 1.310 176.131 174.700 0.203 0.000 1.019 322 T CA -0.170 62.038 62.100 0.179 0.000 1.039 322 T CB 0.660 69.639 68.868 0.185 0.000 1.374 322 T HN 0.615 nan 8.240 nan 0.000 0.523 323 G N -0.130 108.782 108.800 0.188 0.000 2.469 323 G HA2 0.152 4.101 3.960 -0.018 0.000 0.219 323 G HA3 0.152 4.101 3.960 -0.018 0.000 0.219 323 G C 1.147 176.158 174.900 0.185 0.000 1.150 323 G CA 0.740 45.938 45.100 0.164 0.000 0.763 323 G HN 1.239 nan 8.290 nan 0.000 0.561 324 G N -1.364 107.595 108.800 0.266 0.000 3.519 324 G HA2 0.480 4.429 3.960 -0.018 0.000 0.269 324 G HA3 0.480 4.429 3.960 -0.018 0.000 0.269 324 G C -0.485 174.449 174.900 0.056 0.000 1.028 324 G CA -0.479 44.711 45.100 0.150 0.000 0.809 324 G HN 0.174 nan 8.290 nan 0.000 0.521 325 F N -0.155 119.904 119.950 0.182 0.000 2.576 325 F HA 0.712 5.229 4.527 -0.016 0.000 0.313 325 F C 0.355 176.271 175.800 0.194 0.000 1.078 325 F CA -1.208 56.934 58.000 0.236 0.000 0.921 325 F CB 2.577 41.728 39.000 0.252 0.000 1.232 325 F HN 0.003 nan 8.300 nan 0.000 0.459 326 G N 0.956 109.994 108.800 0.397 0.000 2.737 326 G HA2 0.579 4.528 3.960 -0.018 0.000 0.290 326 G HA3 0.579 4.528 3.960 -0.018 0.000 0.290 326 G C -1.545 173.489 174.900 0.223 0.000 1.482 326 G CA -0.550 44.677 45.100 0.213 0.000 1.017 326 G HN 0.565 nan 8.290 nan 0.000 0.529 327 S N 0.231 116.039 115.700 0.179 0.000 2.599 327 S HA 0.804 5.263 4.470 -0.018 0.000 0.287 327 S C -1.750 173.004 174.600 0.257 0.000 1.105 327 S CA -0.618 57.703 58.200 0.203 0.000 0.899 327 S CB 2.057 65.370 63.200 0.189 0.000 1.100 327 S HN 0.683 nan 8.310 nan 0.000 0.482 328 Y N 0.582 120.953 120.300 0.119 0.000 2.482 328 Y HA 0.616 5.156 4.550 -0.018 0.000 0.334 328 Y C -1.859 174.156 175.900 0.193 0.000 1.091 328 Y CA -0.687 57.498 58.100 0.142 0.000 1.027 328 Y CB 0.981 39.523 38.460 0.137 0.000 1.306 328 Y HN 0.482 nan 8.280 nan 0.000 0.446 329 V N 4.271 123.981 119.914 -0.340 0.000 2.709 329 V HA 0.993 5.102 4.120 -0.018 0.000 0.308 329 V C -0.903 174.919 176.094 -0.455 0.000 1.062 329 V CA -0.264 61.917 62.300 -0.197 0.000 0.901 329 V CB 1.580 33.529 31.823 0.209 0.000 1.003 329 V HN 1.034 nan 8.190 nan 0.000 0.425 330 A N 4.237 126.830 122.820 -0.377 0.000 2.574 330 A HA 1.019 5.328 4.320 -0.018 0.000 0.297 330 A C -1.407 175.872 177.584 -0.508 0.000 1.062 330 A CA -0.511 51.150 52.037 -0.627 0.000 0.686 330 A CB 1.845 20.335 19.000 -0.850 0.000 1.285 330 A HN 1.587 nan 8.150 nan 0.000 0.403 331 F N -0.808 118.680 119.950 -0.770 0.000 2.693 331 F HA 0.818 5.334 4.527 -0.019 0.000 0.309 331 F C -1.528 173.890 175.800 -0.636 0.000 1.129 331 F CA -1.228 56.395 58.000 -0.628 0.000 0.948 331 F CB 1.160 39.868 39.000 -0.486 0.000 1.315 331 F HN 0.312 nan 8.300 nan 0.000 0.447 332 I N 2.947 123.326 120.570 -0.318 0.000 2.437 332 I HA 0.337 4.496 4.170 -0.018 0.000 0.279 332 I C -2.068 173.942 176.117 -0.178 0.000 1.028 332 I CA -1.881 59.197 61.300 -0.370 0.000 1.142 332 I CB 1.813 39.424 38.000 -0.648 0.000 1.266 332 I HN 0.400 nan 8.210 nan 0.000 0.461 333 P HA -0.249 nan 4.420 nan 0.000 0.216 333 P C 1.479 178.723 177.300 -0.092 0.000 1.157 333 P CA 1.286 64.352 63.100 -0.057 0.000 0.880 333 P CB 0.278 31.956 31.700 -0.036 0.000 0.791 334 E N 0.280 120.425 120.200 -0.091 0.000 2.130 334 E HA -0.248 4.091 4.350 -0.018 0.000 0.196 334 E C 1.343 177.897 176.600 -0.076 0.000 0.998 334 E CA 1.431 57.794 56.400 -0.062 0.000 0.806 334 E CB -0.179 29.515 29.700 -0.009 0.000 0.738 334 E HN 0.227 nan 8.360 nan 0.000 0.459 335 K N -0.568 119.751 120.400 -0.134 0.000 2.361 335 K HA 0.046 4.355 4.320 -0.018 0.000 0.194 335 K C 0.053 176.600 176.600 -0.089 0.000 1.032 335 K CA 0.048 56.266 56.287 -0.114 0.000 1.048 335 K CB 0.653 33.043 32.500 -0.183 0.000 0.842 335 K HN 0.001 nan 8.250 nan 0.000 0.526 336 Q N 0.580 120.316 119.800 -0.107 0.000 2.468 336 Q HA -0.180 4.149 4.340 -0.018 0.000 0.289 336 Q C -0.498 175.461 176.000 -0.068 0.000 1.299 336 Q CA 1.083 56.827 55.803 -0.099 0.000 0.838 336 Q CB -2.123 26.560 28.738 -0.091 0.000 1.195 336 Q HN 0.616 nan 8.270 nan 0.000 0.456 337 I N -4.008 116.506 120.570 -0.093 0.000 2.689 337 I HA 0.973 5.132 4.170 -0.018 0.000 0.299 337 I C 0.384 176.431 176.117 -0.116 0.000 1.059 337 I CA -0.682 60.580 61.300 -0.063 0.000 1.055 337 I CB 2.670 40.623 38.000 -0.078 0.000 1.243 337 I HN 0.043 nan 8.210 nan 0.000 0.425 338 G N 4.247 112.997 108.800 -0.083 0.000 2.660 338 G HA2 0.705 4.654 3.960 -0.018 0.000 0.290 338 G HA3 0.705 4.654 3.960 -0.018 0.000 0.290 338 G C -2.108 172.765 174.900 -0.045 0.000 1.432 338 G CA -0.744 44.304 45.100 -0.085 0.000 0.807 338 G HN 0.864 nan 8.290 nan 0.000 0.485 339 I N -0.321 120.229 120.570 -0.033 0.000 2.841 339 I HA 0.643 4.802 4.170 -0.018 0.000 0.298 339 I C -1.418 174.739 176.117 0.067 0.000 1.304 339 I CA -0.946 60.376 61.300 0.037 0.000 1.019 339 I CB 2.310 40.346 38.000 0.059 0.000 1.282 339 I HN 0.400 nan 8.210 nan 0.000 0.432 340 V N 7.273 127.262 119.914 0.125 0.000 2.588 340 V HA 0.541 4.650 4.120 -0.018 0.000 0.304 340 V C -0.492 175.706 176.094 0.173 0.000 1.042 340 V CA -0.421 61.968 62.300 0.149 0.000 0.877 340 V CB 1.841 33.765 31.823 0.169 0.000 0.996 340 V HN 0.647 nan 8.190 nan 0.000 0.425 341 M N 6.085 125.794 119.600 0.182 0.000 2.067 341 M HA 0.549 5.018 4.480 -0.018 0.000 0.286 341 M C -1.345 175.026 176.300 0.118 0.000 0.922 341 M CA -0.107 55.304 55.300 0.184 0.000 0.937 341 M CB 1.665 34.427 32.600 0.270 0.000 1.550 341 M HN 0.399 nan 8.290 nan 0.000 0.433 342 L N 2.893 124.080 121.223 -0.062 0.000 2.296 342 L HA 0.956 5.285 4.340 -0.018 0.000 0.286 342 L C -0.149 176.500 176.870 -0.368 0.000 1.023 342 L CA -0.668 53.974 54.840 -0.330 0.000 0.812 342 L CB 1.467 42.996 42.059 -0.884 0.000 1.223 342 L HN 0.735 nan 8.230 nan 0.000 0.421 343 A N 2.237 125.099 122.820 0.071 0.000 2.454 343 A HA 0.601 4.910 4.320 -0.018 0.000 0.302 343 A C -0.387 177.515 177.584 0.531 0.000 1.079 343 A CA -0.777 51.458 52.037 0.330 0.000 0.731 343 A CB 1.295 20.523 19.000 0.380 0.000 1.299 343 A HN 0.752 nan 8.150 nan 0.000 0.413 344 N N 0.684 119.638 118.700 0.425 0.000 2.758 344 N HA 0.280 5.009 4.740 -0.018 0.000 0.293 344 N C -0.588 174.901 175.510 -0.035 0.000 1.273 344 N CA -0.023 52.987 53.050 -0.067 0.000 1.022 344 N CB 0.798 39.183 38.487 -0.170 0.000 1.334 344 N HN 0.407 nan 8.380 nan 0.000 0.519 345 T N -1.085 113.549 114.554 0.132 0.000 3.159 345 T HA 0.224 4.563 4.350 -0.018 0.000 0.343 345 T C -1.636 173.242 174.700 0.296 0.000 1.364 345 T CA -0.622 61.588 62.100 0.183 0.000 1.102 345 T CB 1.032 70.009 68.868 0.181 0.000 1.263 345 T HN 0.103 nan 8.240 nan 0.000 0.477 346 S N 4.325 120.164 115.700 0.231 0.000 2.494 346 S HA 0.479 4.938 4.470 -0.018 0.000 0.312 346 S C -0.289 174.425 174.600 0.190 0.000 1.121 346 S CA -0.616 57.697 58.200 0.189 0.000 1.068 346 S CB -0.827 62.457 63.200 0.139 0.000 1.141 346 S HN 0.521 nan 8.310 nan 0.000 0.527 347 Y N 2.735 123.078 120.300 0.072 0.000 2.488 347 Y HA 0.757 5.296 4.550 -0.018 0.000 0.325 347 Y C -2.761 173.158 175.900 0.031 0.000 1.204 347 Y CA -3.718 54.408 58.100 0.045 0.000 1.229 347 Y CB -1.115 37.367 38.460 0.036 0.000 1.274 347 Y HN 0.313 nan 8.280 nan 0.000 0.493 348 P HA -0.055 nan 4.420 nan 0.000 0.259 348 P C 0.260 177.456 177.300 -0.174 0.000 1.163 348 P CA 0.529 63.600 63.100 -0.048 0.000 0.760 348 P CB 0.594 32.310 31.700 0.027 0.000 0.762 349 N N 4.748 123.339 118.700 -0.180 0.000 2.205 349 N HA -0.129 4.600 4.740 -0.018 0.000 0.186 349 N C -0.928 174.463 175.510 -0.198 0.000 1.015 349 N CA 1.715 54.630 53.050 -0.225 0.000 0.862 349 N CB -1.475 36.909 38.487 -0.171 0.000 0.986 349 N HN 0.456 nan 8.380 nan 0.000 0.429 350 P HA -0.013 nan 4.420 nan 0.000 0.218 350 P C 1.078 178.344 177.300 -0.057 0.000 1.149 350 P CA 1.158 64.206 63.100 -0.088 0.000 0.817 350 P CB 0.004 31.670 31.700 -0.057 0.000 0.785 351 A N -0.135 122.679 122.820 -0.009 0.000 1.968 351 A HA -0.166 4.142 4.320 -0.018 0.000 0.217 351 A C 2.185 179.840 177.584 0.118 0.000 1.169 351 A CA 1.165 53.253 52.037 0.085 0.000 0.638 351 A CB -0.848 18.276 19.000 0.207 0.000 0.812 351 A HN 0.078 nan 8.150 nan 0.000 0.446 352 R N -0.559 119.942 120.500 0.001 0.000 2.062 352 R HA -0.074 4.254 4.340 -0.018 0.000 0.231 352 R C 2.027 178.252 176.300 -0.124 0.000 1.136 352 R CA 1.509 57.586 56.100 -0.038 0.000 0.948 352 R CB -0.714 29.399 30.300 -0.310 0.000 0.845 352 R HN 0.360 nan 8.270 nan 0.000 0.430 353 V N 1.423 121.149 119.914 -0.314 0.000 2.295 353 V HA -0.253 3.856 4.120 -0.018 0.000 0.246 353 V C 2.310 178.484 176.094 0.134 0.000 1.049 353 V CA 2.131 64.334 62.300 -0.162 0.000 1.024 353 V CB -0.524 31.220 31.823 -0.131 0.000 0.648 353 V HN 0.298 nan 8.190 nan 0.000 0.447 354 E N 0.840 121.079 120.200 0.064 0.000 2.085 354 E HA -0.214 4.125 4.350 -0.018 0.000 0.194 354 E C 2.111 178.837 176.600 0.210 0.000 0.994 354 E CA 1.863 58.322 56.400 0.097 0.000 0.801 354 E CB -0.524 29.192 29.700 0.028 0.000 0.743 354 E HN 0.522 nan 8.360 nan 0.000 0.453 355 A N 0.698 123.633 122.820 0.192 0.000 1.873 355 A HA 0.000 4.309 4.320 -0.018 0.000 0.215 355 A C 2.467 180.237 177.584 0.310 0.000 1.186 355 A CA 2.115 54.280 52.037 0.215 0.000 0.616 355 A CB -1.109 17.991 19.000 0.167 0.000 0.823 355 A HN 0.396 nan 8.150 nan 0.000 0.442 356 A N -1.584 121.464 122.820 0.380 0.000 1.902 356 A HA -0.143 4.166 4.320 -0.018 0.000 0.217 356 A C 2.160 180.047 177.584 0.504 0.000 1.181 356 A CA 1.735 54.048 52.037 0.460 0.000 0.623 356 A CB -0.859 18.564 19.000 0.705 0.000 0.818 356 A HN 0.700 nan 8.150 nan 0.000 0.443 357 Y N -0.346 120.236 120.300 0.470 0.000 2.181 357 Y HA -0.264 4.275 4.550 -0.019 0.000 0.288 357 Y C 2.494 178.562 175.900 0.281 0.000 1.146 357 Y CA 2.273 60.628 58.100 0.425 0.000 1.164 357 Y CB -0.484 38.089 38.460 0.189 0.000 0.982 357 Y HN 0.590 nan 8.280 nan 0.000 0.515 358 H N -0.068 119.228 119.070 0.378 0.000 2.321 358 H HA -0.174 4.371 4.556 -0.019 0.000 0.300 358 H C 2.190 177.583 175.328 0.109 0.000 1.087 358 H CA 2.315 58.502 56.048 0.231 0.000 1.319 358 H CB -0.215 29.645 29.762 0.163 0.000 1.379 358 H HN 0.432 nan 8.280 nan 0.000 0.501 359 I N 0.595 121.229 120.570 0.106 0.000 2.252 359 I HA -0.273 3.886 4.170 -0.018 0.000 0.245 359 I C 2.620 178.680 176.117 -0.095 0.000 1.102 359 I CA 0.711 62.002 61.300 -0.015 0.000 1.385 359 I CB -0.140 37.893 38.000 0.054 0.000 1.064 359 I HN 0.224 nan 8.210 nan 0.000 0.414 360 L N 0.234 121.429 121.223 -0.048 0.000 2.156 360 L HA -0.171 4.158 4.340 -0.018 0.000 0.208 360 L C 2.521 179.289 176.870 -0.169 0.000 1.095 360 L CA 1.096 55.861 54.840 -0.125 0.000 0.770 360 L CB -0.554 41.439 42.059 -0.112 0.000 0.914 360 L HN 0.330 nan 8.230 nan 0.000 0.439 361 E N 0.780 120.874 120.200 -0.176 0.000 2.160 361 E HA -0.244 4.095 4.350 -0.018 0.000 0.195 361 E C 2.121 178.648 176.600 -0.122 0.000 0.991 361 E CA 1.182 57.495 56.400 -0.144 0.000 0.810 361 E CB 0.087 29.727 29.700 -0.099 0.000 0.742 361 E HN 0.466 nan 8.360 nan 0.000 0.466 362 A N 0.480 123.188 122.820 -0.188 0.000 2.066 362 A HA -0.031 4.278 4.320 -0.018 0.000 0.218 362 A C 1.942 179.419 177.584 -0.179 0.000 1.157 362 A CA 0.614 52.542 52.037 -0.181 0.000 0.670 362 A CB -0.206 18.661 19.000 -0.221 0.000 0.804 362 A HN 0.298 nan 8.150 nan 0.000 0.453 363 L N -0.169 120.921 121.223 -0.221 0.000 2.592 363 L HA 0.061 4.390 4.340 -0.018 0.000 0.227 363 L C 1.520 178.328 176.870 -0.103 0.000 1.127 363 L CA -0.067 54.610 54.840 -0.271 0.000 0.884 363 L CB -0.349 41.457 42.059 -0.423 0.000 1.065 363 L HN 0.648 nan 8.230 nan 0.000 0.457 364 Q N 0.000 119.762 119.800 -0.063 0.000 2.315 364 Q HA 0.000 4.329 4.340 -0.018 0.000 0.214 364 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 364 Q CB 0.000 28.781 28.738 0.071 0.000 1.108 364 Q HN 0.000 nan 8.270 nan 0.000 0.481