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 3evl_1_A DATA FIRST_RESID 4 DATA SEQUENCE GSHPFDQAVV KDPTASYVDV KARRTFLQSG QLDDRLKAAL PKEYDcTTEA DATA SEQUENCE TPNPQQGEMV IPRRYLSGNH GPVNPDYEPV VTLYRDFEKI SATLGNLYVA DATA SEQUENCE TGKPVYATcL LNMLDKWAKA DALLNYDPKS QSWYQVEWSA ATAAFALSTM DATA SEQUENCE MAEPNVDTAQ RERVVKWLNR VARHQTSFPG GDTSCCNNAS YWRGQEATII DATA SEQUENCE GVISKDDELF RWGLGRYVQA MGLINEDGSF VHEMTRHEQS LHYQNYAMLP DATA SEQUENCE LTMIAETASR QGIDLYAYKE NGRDIHSARK FVFAAVKNPD LIKKYASEPQ DATA SEQUENCE DTRAFKPGRG DLNWIEYQRA RFGFADELGF MTVPIFDPRT GGSATLLAYK DATA SEQUENCE PQG 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 4 G C 0.000 174.932 174.900 0.054 0.000 0.946 4 G CA 0.000 45.122 45.100 0.037 0.000 0.502 5 S N 1.659 117.372 115.700 0.022 0.000 2.714 5 S HA 0.160 4.631 4.470 0.002 0.000 0.318 5 S C 0.946 175.506 174.600 -0.068 0.000 1.219 5 S CA 0.074 58.255 58.200 -0.030 0.000 1.175 5 S CB -0.428 62.734 63.200 -0.063 0.000 0.961 5 S HN 0.866 nan 8.310 nan 0.000 0.518 6 H N 2.865 121.890 119.070 -0.075 0.000 2.597 6 H HA 0.355 4.912 4.556 0.002 0.000 0.370 6 H C -2.151 173.038 175.328 -0.231 0.000 1.281 6 H CA -2.109 53.858 56.048 -0.134 0.000 1.422 6 H CB -0.106 29.583 29.762 -0.121 0.000 1.524 6 H HN 0.183 nan 8.280 nan 0.000 0.607 7 P HA -0.030 nan 4.420 nan 0.000 0.252 7 P C -0.469 176.404 177.300 -0.711 0.000 1.265 7 P CA 0.784 63.561 63.100 -0.538 0.000 0.775 7 P CB -0.311 31.030 31.700 -0.598 0.000 1.128 8 F N -1.141 118.845 119.950 0.059 0.000 2.683 8 F HA 0.237 4.766 4.527 0.002 0.000 0.306 8 F C 1.555 177.303 175.800 -0.088 0.000 1.102 8 F CA -0.320 57.717 58.000 0.062 0.000 1.244 8 F CB -0.084 38.999 39.000 0.139 0.000 1.029 8 F HN -0.171 nan 8.300 nan 0.000 0.545 9 D N 0.437 120.630 120.400 -0.345 0.000 2.350 9 D HA -0.135 4.506 4.640 0.002 0.000 0.216 9 D C 1.652 177.910 176.300 -0.070 0.000 0.968 9 D CA 1.084 54.900 54.000 -0.307 0.000 0.894 9 D CB 0.180 40.733 40.800 -0.412 0.000 0.909 9 D HN 0.316 nan 8.370 nan 0.000 0.520 10 Q N -0.130 119.659 119.800 -0.018 0.000 2.217 10 Q HA 0.256 4.597 4.340 0.002 0.000 0.217 10 Q C -0.332 175.727 176.000 0.099 0.000 0.844 10 Q CA -0.186 55.637 55.803 0.033 0.000 0.957 10 Q CB 0.814 29.558 28.738 0.011 0.000 1.127 10 Q HN 0.070 nan 8.270 nan 0.000 0.503 11 A N 0.120 123.034 122.820 0.158 0.000 2.462 11 A HA 0.470 4.791 4.320 0.002 0.000 0.243 11 A C 0.070 177.824 177.584 0.283 0.000 1.076 11 A CA -0.024 52.155 52.037 0.236 0.000 0.773 11 A CB 0.155 19.325 19.000 0.283 0.000 1.010 11 A HN 0.294 nan 8.150 nan 0.000 0.493 12 V N 0.193 120.260 119.914 0.254 0.000 3.113 12 V HA 0.732 4.853 4.120 0.002 0.000 0.316 12 V C -0.068 176.056 176.094 0.050 0.000 1.125 12 V CA -0.927 61.482 62.300 0.183 0.000 1.026 12 V CB 1.536 33.411 31.823 0.087 0.000 1.080 12 V HN 0.636 nan 8.190 nan 0.000 0.444 13 V N 3.304 123.124 119.914 -0.156 0.000 2.415 13 V HA 0.240 4.361 4.120 0.002 0.000 0.267 13 V C 1.310 177.303 176.094 -0.167 0.000 1.042 13 V CA -0.127 61.944 62.300 -0.381 0.000 1.000 13 V CB 0.218 31.796 31.823 -0.408 0.000 1.015 13 V HN 1.021 nan 8.190 nan 0.000 0.478 14 K N 2.585 122.909 120.400 -0.126 0.000 2.262 14 K HA 0.112 4.433 4.320 0.002 0.000 0.200 14 K C 0.148 176.714 176.600 -0.057 0.000 1.049 14 K CA 0.361 56.615 56.287 -0.055 0.000 0.979 14 K CB 0.434 32.923 32.500 -0.018 0.000 0.773 14 K HN 0.619 nan 8.250 nan 0.000 0.474 15 D N 0.253 120.605 120.400 -0.080 0.000 2.478 15 D HA 0.167 4.809 4.640 0.002 0.000 0.240 15 D C -2.526 173.737 176.300 -0.061 0.000 1.364 15 D CA -2.074 51.895 54.000 -0.051 0.000 0.987 15 D CB 1.874 42.659 40.800 -0.025 0.000 1.328 15 D HN -0.254 nan 8.370 nan 0.000 0.584 16 P HA 0.050 nan 4.420 nan 0.000 0.242 16 P C 0.907 178.200 177.300 -0.012 0.000 1.197 16 P CA 0.693 63.764 63.100 -0.049 0.000 0.765 16 P CB 0.192 31.870 31.700 -0.036 0.000 0.936 17 T N -5.458 109.096 114.554 0.000 0.000 3.054 17 T HA 0.374 4.725 4.350 0.002 0.000 0.255 17 T C 1.653 176.372 174.700 0.032 0.000 1.035 17 T CA 0.358 62.473 62.100 0.024 0.000 0.941 17 T CB -0.429 68.455 68.868 0.027 0.000 1.026 17 T HN -0.061 nan 8.240 nan 0.000 0.533 18 A N 1.305 124.136 122.820 0.019 0.000 2.067 18 A HA 0.352 4.673 4.320 0.002 0.000 0.219 18 A C 1.501 179.112 177.584 0.045 0.000 1.158 18 A CA 1.000 53.051 52.037 0.025 0.000 0.661 18 A CB -0.964 18.043 19.000 0.012 0.000 0.801 18 A HN 0.860 nan 8.150 nan 0.000 0.452 19 S N -2.938 112.810 115.700 0.079 0.000 3.387 19 S HA -0.292 4.179 4.470 0.002 0.000 0.633 19 S C 0.586 175.310 174.600 0.206 0.000 2.641 19 S CA 1.512 59.800 58.200 0.148 0.000 2.931 19 S CB -1.547 61.688 63.200 0.059 0.000 0.327 19 S HN 1.692 nan 8.310 nan 0.000 1.716 20 Y N -0.101 120.278 120.300 0.131 0.000 2.481 20 Y HA 0.681 5.232 4.550 0.002 0.000 0.247 20 Y C 0.262 176.200 175.900 0.064 0.000 1.151 20 Y CA 0.312 58.472 58.100 0.100 0.000 1.238 20 Y CB 0.006 38.535 38.460 0.116 0.000 1.179 20 Y HN 0.846 nan 8.280 nan 0.000 0.524 21 V N -3.209 116.577 119.914 -0.213 0.000 3.216 21 V HA 0.398 4.520 4.120 0.002 0.000 0.302 21 V C -1.424 174.611 176.094 -0.099 0.000 1.286 21 V CA -1.132 61.081 62.300 -0.145 0.000 1.048 21 V CB 2.019 33.724 31.823 -0.197 0.000 1.081 21 V HN -0.001 nan 8.190 nan 0.000 0.442 22 D N 1.328 121.698 120.400 -0.051 0.000 2.435 22 D HA 0.316 4.957 4.640 0.002 0.000 0.230 22 D C 1.041 177.324 176.300 -0.029 0.000 1.215 22 D CA 0.338 54.321 54.000 -0.029 0.000 0.947 22 D CB 1.207 41.995 40.800 -0.019 0.000 1.048 22 D HN 0.457 nan 8.370 nan 0.000 0.512 23 V N 4.803 124.701 119.914 -0.025 0.000 2.261 23 V HA -0.230 3.891 4.120 0.002 0.000 0.246 23 V C 2.505 178.594 176.094 -0.008 0.000 1.047 23 V CA 1.292 63.583 62.300 -0.015 0.000 1.015 23 V CB -0.252 31.588 31.823 0.027 0.000 0.642 23 V HN 0.481 nan 8.190 nan 0.000 0.446 24 K N 0.286 120.686 120.400 0.001 0.000 2.032 24 K HA -0.125 4.196 4.320 0.002 0.000 0.209 24 K C 2.222 178.826 176.600 0.007 0.000 1.048 24 K CA 1.807 58.093 56.287 -0.000 0.000 0.927 24 K CB -0.856 31.649 32.500 0.008 0.000 0.712 24 K HN 0.501 nan 8.250 nan 0.000 0.441 25 A N 0.928 123.753 122.820 0.009 0.000 1.968 25 A HA -0.116 4.205 4.320 0.002 0.000 0.217 25 A C 2.189 179.803 177.584 0.050 0.000 1.169 25 A CA 1.334 53.383 52.037 0.021 0.000 0.638 25 A CB -0.261 18.739 19.000 0.001 0.000 0.812 25 A HN 0.154 nan 8.150 nan 0.000 0.446 26 R N 0.352 120.873 120.500 0.034 0.000 2.092 26 R HA -0.046 4.295 4.340 0.002 0.000 0.231 26 R C 2.220 178.590 176.300 0.116 0.000 1.119 26 R CA 1.849 57.996 56.100 0.079 0.000 0.970 26 R CB -0.589 29.730 30.300 0.032 0.000 0.864 26 R HN 0.556 nan 8.270 nan 0.000 0.440 27 R N -0.726 119.800 120.500 0.043 0.000 2.066 27 R HA -0.082 4.259 4.340 0.002 0.000 0.232 27 R C 1.605 177.915 176.300 0.016 0.000 1.131 27 R CA 1.967 58.073 56.100 0.010 0.000 0.955 27 R CB -0.497 29.778 30.300 -0.041 0.000 0.851 27 R HN 0.231 nan 8.270 nan 0.000 0.432 28 T N 1.085 115.657 114.554 0.031 0.000 2.635 28 T HA -0.233 4.119 4.350 0.002 0.000 0.267 28 T C 1.380 176.106 174.700 0.043 0.000 1.040 28 T CA 1.907 64.025 62.100 0.029 0.000 1.156 28 T CB -0.506 68.386 68.868 0.039 0.000 0.863 28 T HN 0.364 nan 8.240 nan 0.000 0.430 29 F N 1.408 121.336 119.950 -0.037 0.000 2.091 29 F HA -0.165 4.363 4.527 0.002 0.000 0.299 29 F C 2.022 177.799 175.800 -0.037 0.000 1.103 29 F CA 1.367 59.342 58.000 -0.041 0.000 1.228 29 F CB -0.350 38.621 39.000 -0.048 0.000 0.984 29 F HN 0.070 nan 8.300 nan 0.000 0.477 30 L N -0.227 120.911 121.223 -0.141 0.000 2.131 30 L HA -0.245 4.097 4.340 0.002 0.000 0.210 30 L C 2.367 179.094 176.870 -0.237 0.000 1.092 30 L CA 1.515 56.216 54.840 -0.231 0.000 0.759 30 L CB -0.645 41.390 42.059 -0.040 0.000 0.903 30 L HN 0.303 nan 8.230 nan 0.000 0.435 31 Q N -1.329 118.376 119.800 -0.157 0.000 2.354 31 Q HA -0.064 4.277 4.340 0.002 0.000 0.203 31 Q C 2.101 178.019 176.000 -0.138 0.000 0.933 31 Q CA 1.345 57.076 55.803 -0.121 0.000 0.901 31 Q CB 0.340 29.035 28.738 -0.072 0.000 1.007 31 Q HN 0.551 nan 8.270 nan 0.000 0.495 32 S N -1.470 114.125 115.700 -0.176 0.000 2.593 32 S HA 0.181 4.653 4.470 0.002 0.000 0.235 32 S C 1.007 175.487 174.600 -0.201 0.000 1.059 32 S CA 0.003 58.119 58.200 -0.141 0.000 0.953 32 S CB 0.367 63.523 63.200 -0.073 0.000 0.897 32 S HN 0.206 nan 8.310 nan 0.000 0.507 33 G N 1.221 109.780 108.800 -0.401 0.000 2.636 33 G HA2 0.301 4.262 3.960 0.002 0.000 0.246 33 G HA3 0.301 4.262 3.960 0.002 0.000 0.246 33 G C -0.482 174.199 174.900 -0.365 0.000 1.216 33 G CA -0.520 44.269 45.100 -0.518 0.000 0.854 33 G HN 0.498 nan 8.290 nan 0.000 0.572 34 Q N 0.213 119.900 119.800 -0.189 0.000 2.431 34 Q HA 0.185 4.526 4.340 0.002 0.000 0.234 34 Q C -0.605 175.339 176.000 -0.092 0.000 1.203 34 Q CA -0.696 55.046 55.803 -0.101 0.000 0.902 34 Q CB 0.039 28.762 28.738 -0.025 0.000 1.455 34 Q HN 0.169 nan 8.270 nan 0.000 0.515 35 L N 4.528 125.675 121.223 -0.127 0.000 2.331 35 L HA 0.143 4.484 4.340 0.002 0.000 0.278 35 L C 0.454 177.325 176.870 0.003 0.000 1.106 35 L CA 0.209 55.007 54.840 -0.070 0.000 0.824 35 L CB 0.737 42.734 42.059 -0.102 0.000 1.142 35 L HN 0.701 nan 8.230 nan 0.000 0.443 36 D N 1.218 121.658 120.400 0.066 0.000 2.453 36 D HA 0.068 4.709 4.640 0.002 0.000 0.282 36 D C 0.413 176.756 176.300 0.071 0.000 1.222 36 D CA -0.300 53.747 54.000 0.077 0.000 1.079 36 D CB 0.511 41.386 40.800 0.125 0.000 1.128 36 D HN 0.391 nan 8.370 nan 0.000 0.568 37 D N -1.152 119.284 120.400 0.060 0.000 2.137 37 D HA -0.053 4.589 4.640 0.002 0.000 0.202 37 D C 2.048 178.363 176.300 0.024 0.000 0.970 37 D CA 0.572 54.590 54.000 0.031 0.000 0.837 37 D CB -0.014 40.795 40.800 0.016 0.000 0.981 37 D HN 0.323 nan 8.370 nan 0.000 0.475 38 R N 0.255 120.769 120.500 0.023 0.000 2.115 38 R HA -0.189 4.152 4.340 0.002 0.000 0.239 38 R C 2.242 178.544 176.300 0.003 0.000 1.133 38 R CA 1.111 57.190 56.100 -0.034 0.000 0.935 38 R CB -0.496 29.710 30.300 -0.156 0.000 0.853 38 R HN 0.085 nan 8.270 nan 0.000 0.433 39 L N 1.653 122.942 121.223 0.110 0.000 1.997 39 L HA -0.254 4.087 4.340 0.002 0.000 0.216 39 L C 1.899 178.809 176.870 0.066 0.000 1.074 39 L CA 1.910 56.844 54.840 0.158 0.000 0.763 39 L CB -0.684 41.521 42.059 0.243 0.000 0.890 39 L HN 0.188 nan 8.230 nan 0.000 0.434 40 K N -1.028 119.397 120.400 0.042 0.000 2.097 40 K HA -0.121 4.200 4.320 0.002 0.000 0.206 40 K C 1.921 178.520 176.600 -0.002 0.000 1.049 40 K CA 1.362 57.654 56.287 0.008 0.000 0.933 40 K CB -0.321 32.179 32.500 0.000 0.000 0.717 40 K HN 0.420 nan 8.250 nan 0.000 0.442 41 A N 1.205 124.023 122.820 -0.004 0.000 2.070 41 A HA -0.058 4.263 4.320 0.002 0.000 0.220 41 A C 2.110 179.679 177.584 -0.024 0.000 1.159 41 A CA 1.693 53.718 52.037 -0.019 0.000 0.656 41 A CB -0.319 18.665 19.000 -0.027 0.000 0.800 41 A HN 0.330 nan 8.150 nan 0.000 0.453 42 A N -0.802 122.013 122.820 -0.010 0.000 2.308 42 A HA 0.478 4.799 4.320 0.002 0.000 0.217 42 A C 0.671 178.252 177.584 -0.005 0.000 1.216 42 A CA -0.389 51.644 52.037 -0.006 0.000 0.864 42 A CB -0.267 18.742 19.000 0.016 0.000 0.902 42 A HN 0.395 nan 8.150 nan 0.000 0.499 43 L N 2.439 123.657 121.223 -0.009 0.000 2.462 43 L HA 0.215 4.556 4.340 0.002 0.000 0.272 43 L C -1.849 175.002 176.870 -0.032 0.000 1.166 43 L CA -1.443 53.389 54.840 -0.014 0.000 0.880 43 L CB 0.095 42.145 42.059 -0.016 0.000 1.142 43 L HN 0.203 nan 8.230 nan 0.000 0.473 44 P HA 0.161 nan 4.420 nan 0.000 0.274 44 P C -1.293 175.983 177.300 -0.040 0.000 1.231 44 P CA -0.733 62.330 63.100 -0.062 0.000 0.790 44 P CB 0.862 32.523 31.700 -0.066 0.000 0.951 45 K N 0.797 121.180 120.400 -0.029 0.000 2.201 45 K HA 0.283 4.604 4.320 0.002 0.000 0.278 45 K C 0.093 176.758 176.600 0.107 0.000 1.027 45 K CA -0.475 55.825 56.287 0.020 0.000 0.909 45 K CB 0.846 33.349 32.500 0.004 0.000 1.062 45 K HN 0.297 nan 8.250 nan 0.000 0.465 46 E N 2.321 122.595 120.200 0.123 0.000 2.418 46 E HA 0.055 4.406 4.350 0.002 0.000 0.261 46 E C -0.586 176.212 176.600 0.331 0.000 1.070 46 E CA -0.003 56.534 56.400 0.227 0.000 0.931 46 E CB 0.210 30.039 29.700 0.214 0.000 0.954 46 E HN 0.744 nan 8.360 nan 0.000 0.439 47 Y N -1.832 118.587 120.300 0.197 0.000 2.677 47 Y HA 0.242 4.793 4.550 0.002 0.000 0.334 47 Y C -1.244 174.746 175.900 0.151 0.000 1.196 47 Y CA -1.499 56.679 58.100 0.130 0.000 1.059 47 Y CB 1.028 39.538 38.460 0.083 0.000 1.315 47 Y HN 0.245 nan 8.280 nan 0.000 0.455 48 D N 1.861 122.293 120.400 0.052 0.000 2.402 48 D HA 0.145 4.786 4.640 0.002 0.000 0.235 48 D C 0.921 177.143 176.300 -0.131 0.000 1.226 48 D CA -0.214 53.736 54.000 -0.083 0.000 0.918 48 D CB 0.591 41.392 40.800 0.001 0.000 1.043 48 D HN 0.812 nan 8.370 nan 0.000 0.506 49 c N 1.300 119.674 118.600 -0.377 0.000 2.481 49 c HA -0.008 4.563 4.570 0.002 0.000 0.275 49 c C 2.344 176.413 174.090 -0.036 0.000 1.419 49 c CA 0.536 56.740 56.329 -0.209 0.000 1.773 49 c CB -1.545 40.799 42.510 -0.277 0.000 1.862 49 c HN 0.645 nan 8.230 nan 0.000 0.530 50 T N -0.087 114.424 114.554 -0.072 0.000 2.929 50 T HA -0.158 4.193 4.350 0.002 0.000 0.271 50 T C 1.442 176.148 174.700 0.010 0.000 1.085 50 T CA 2.293 64.375 62.100 -0.031 0.000 1.125 50 T CB -1.002 67.835 68.868 -0.051 0.000 0.874 50 T HN 0.774 nan 8.240 nan 0.000 0.494 51 T N -1.749 112.823 114.554 0.030 0.000 3.040 51 T HA 0.253 4.604 4.350 0.002 0.000 0.250 51 T C 0.508 175.255 174.700 0.079 0.000 1.058 51 T CA -0.436 61.694 62.100 0.049 0.000 0.988 51 T CB -0.120 68.776 68.868 0.046 0.000 0.993 51 T HN 0.632 nan 8.240 nan 0.000 0.519 52 E N 1.468 121.738 120.200 0.116 0.000 2.413 52 E HA 0.401 4.752 4.350 0.002 0.000 0.263 52 E C -0.384 176.281 176.600 0.109 0.000 1.015 52 E CA -0.435 56.054 56.400 0.149 0.000 0.916 52 E CB 0.508 30.358 29.700 0.249 0.000 0.947 52 E HN 0.455 nan 8.360 nan 0.000 0.440 53 A N 3.967 126.843 122.820 0.095 0.000 2.279 53 A HA 0.319 4.640 4.320 0.002 0.000 0.306 53 A C -0.034 177.610 177.584 0.100 0.000 1.300 53 A CA -0.344 51.744 52.037 0.085 0.000 0.925 53 A CB 0.397 19.436 19.000 0.065 0.000 1.152 53 A HN 0.653 nan 8.150 nan 0.000 0.544 54 T N 0.874 115.500 114.554 0.120 0.000 2.945 54 T HA 0.692 5.043 4.350 0.002 0.000 0.286 54 T C -2.825 171.996 174.700 0.202 0.000 1.025 54 T CA -2.172 60.019 62.100 0.153 0.000 1.039 54 T CB 1.024 69.986 68.868 0.157 0.000 1.068 54 T HN 0.314 nan 8.240 nan 0.000 0.497 55 P HA 0.183 nan 4.420 nan 0.000 0.264 55 P C -0.428 177.122 177.300 0.416 0.000 1.183 55 P CA -0.196 63.095 63.100 0.319 0.000 0.763 55 P CB 0.266 32.222 31.700 0.426 0.000 0.807 56 N N 3.491 122.297 118.700 0.178 0.000 2.509 56 N HA 0.321 5.062 4.740 0.002 0.000 0.287 56 N C -2.329 172.993 175.510 -0.312 0.000 1.121 56 N CA -1.668 51.383 53.050 0.001 0.000 0.977 56 N CB 0.038 38.491 38.487 -0.056 0.000 1.167 56 N HN 0.305 nan 8.380 nan 0.000 0.476 57 P HA 0.112 nan 4.420 nan 0.000 0.277 57 P C -0.473 176.453 177.300 -0.623 0.000 1.240 57 P CA -0.347 61.948 63.100 -1.342 0.000 0.798 57 P CB 0.956 31.651 31.700 -1.674 0.000 0.979 58 Q N 0.756 120.262 119.800 -0.489 0.000 2.315 58 Q HA -0.054 4.287 4.340 0.002 0.000 0.289 58 Q C 0.315 176.199 176.000 -0.193 0.000 1.044 58 Q CA 0.475 56.139 55.803 -0.231 0.000 0.920 58 Q CB 0.292 28.978 28.738 -0.086 0.000 1.214 58 Q HN 0.338 nan 8.270 nan 0.000 0.392 59 Q N 1.682 121.404 119.800 -0.130 0.000 2.259 59 Q HA 0.422 4.763 4.340 0.002 0.000 0.249 59 Q C 0.322 176.289 176.000 -0.054 0.000 0.914 59 Q CA 0.829 56.572 55.803 -0.100 0.000 0.904 59 Q CB 1.045 29.733 28.738 -0.083 0.000 1.213 59 Q HN 0.765 nan 8.270 nan 0.000 0.428 60 G N 2.882 111.658 108.800 -0.041 0.000 2.527 60 G HA2 -0.353 3.608 3.960 0.002 0.000 0.268 60 G HA3 -0.353 3.608 3.960 0.002 0.000 0.268 60 G C -0.695 174.213 174.900 0.012 0.000 1.175 60 G CA 0.094 45.185 45.100 -0.014 0.000 0.962 60 G HN 0.862 nan 8.290 nan 0.000 0.560 61 E N 0.449 120.663 120.200 0.022 0.000 2.324 61 E HA 0.465 4.816 4.350 0.002 0.000 0.271 61 E C 0.924 177.570 176.600 0.076 0.000 1.028 61 E CA -0.148 56.282 56.400 0.049 0.000 0.890 61 E CB 0.412 30.134 29.700 0.036 0.000 1.004 61 E HN 0.533 nan 8.360 nan 0.000 0.431 62 M N 5.521 125.196 119.600 0.124 0.000 2.350 62 M HA 0.166 4.647 4.480 0.002 0.000 0.338 62 M C -1.490 174.881 176.300 0.117 0.000 1.559 62 M CA -0.172 55.213 55.300 0.142 0.000 1.217 62 M CB 0.118 32.827 32.600 0.182 0.000 1.808 62 M HN 0.272 nan 8.290 nan 0.000 0.458 63 V N 7.832 127.806 119.914 0.099 0.000 2.380 63 V HA 0.484 4.605 4.120 0.002 0.000 0.286 63 V C -0.426 175.720 176.094 0.086 0.000 1.015 63 V CA -0.518 61.831 62.300 0.082 0.000 0.834 63 V CB 1.399 33.261 31.823 0.065 0.000 1.009 63 V HN 0.738 nan 8.190 nan 0.000 0.428 64 I N 6.745 127.363 120.570 0.081 0.000 2.466 64 I HA 0.482 4.653 4.170 0.002 0.000 0.289 64 I C -2.360 173.838 176.117 0.135 0.000 1.026 64 I CA -2.006 59.355 61.300 0.101 0.000 1.078 64 I CB 2.838 40.883 38.000 0.075 0.000 1.249 64 I HN 0.414 nan 8.210 nan 0.000 0.429 65 P HA 0.127 nan 4.420 nan 0.000 0.272 65 P C -0.744 176.683 177.300 0.211 0.000 1.240 65 P CA -0.575 62.625 63.100 0.166 0.000 0.791 65 P CB 0.382 32.182 31.700 0.166 0.000 0.978 66 R N 2.168 122.730 120.500 0.104 0.000 2.679 66 R HA 0.085 4.426 4.340 0.002 0.000 0.268 66 R C 1.008 177.202 176.300 -0.176 0.000 1.044 66 R CA 0.089 56.196 56.100 0.012 0.000 1.105 66 R CB 0.255 30.566 30.300 0.018 0.000 0.989 66 R HN 0.509 nan 8.270 nan 0.000 0.447 67 R N 1.930 122.112 120.500 -0.529 0.000 2.073 67 R HA -0.040 4.301 4.340 0.002 0.000 0.229 67 R C -0.059 175.802 176.300 -0.732 0.000 1.120 67 R CA 0.997 56.413 56.100 -1.139 0.000 0.967 67 R CB -0.008 29.520 30.300 -1.287 0.000 0.862 67 R HN 0.670 nan 8.270 nan 0.000 0.436 68 Y N 0.289 120.451 120.300 -0.230 0.000 2.361 68 Y HA 0.163 4.714 4.550 0.001 0.000 0.332 68 Y C 1.151 176.985 175.900 -0.111 0.000 1.101 68 Y CA -0.764 57.245 58.100 -0.152 0.000 1.137 68 Y CB 1.535 39.916 38.460 -0.131 0.000 1.207 68 Y HN -0.079 nan 8.280 nan 0.000 0.463 69 L N 1.453 122.718 121.223 0.070 0.000 2.129 69 L HA -0.175 4.166 4.340 0.002 0.000 0.212 69 L C 0.008 176.881 176.870 0.005 0.000 1.087 69 L CA 1.481 56.333 54.840 0.020 0.000 0.757 69 L CB -0.211 41.851 42.059 0.005 0.000 0.896 69 L HN 0.722 nan 8.230 nan 0.000 0.434 70 S N -2.358 113.335 115.700 -0.010 0.000 2.548 70 S HA 0.593 5.064 4.470 0.002 0.000 0.278 70 S C -0.151 174.376 174.600 -0.120 0.000 1.150 70 S CA -0.501 57.666 58.200 -0.056 0.000 0.907 70 S CB 1.667 64.819 63.200 -0.080 0.000 1.108 70 S HN 0.503 nan 8.310 nan 0.000 0.459 71 G N 3.119 111.871 108.800 -0.081 0.000 2.569 71 G HA2 -0.263 3.698 3.960 0.002 0.000 0.259 71 G HA3 -0.263 3.698 3.960 0.002 0.000 0.259 71 G C -0.065 174.768 174.900 -0.113 0.000 1.263 71 G CA 0.470 45.510 45.100 -0.100 0.000 0.928 71 G HN 1.834 nan 8.290 nan 0.000 0.572 72 N N 0.720 119.330 118.700 -0.149 0.000 2.338 72 N HA 0.252 4.993 4.740 0.002 0.000 0.251 72 N C 0.430 175.555 175.510 -0.642 0.000 1.199 72 N CA 0.929 53.830 53.050 -0.247 0.000 0.879 72 N CB -0.073 38.365 38.487 -0.083 0.000 1.159 72 N HN 1.343 nan 8.380 nan 0.000 0.514 73 H N -3.665 114.854 119.070 -0.919 0.000 2.888 73 H HA 0.551 5.109 4.556 0.002 0.000 0.267 73 H C 0.318 175.373 175.328 -0.455 0.000 1.482 73 H CA -0.299 55.202 56.048 -0.911 0.000 1.165 73 H CB 0.574 30.126 29.762 -0.349 0.000 1.866 73 H HN 0.226 nan 8.280 nan 0.000 0.599 74 G N 0.166 108.845 108.800 -0.201 0.000 2.584 74 G HA2 -0.178 3.783 3.960 0.002 0.000 0.229 74 G HA3 -0.178 3.783 3.960 0.002 0.000 0.229 74 G C -2.743 172.209 174.900 0.086 0.000 1.320 74 G CA -0.450 44.597 45.100 -0.089 0.000 0.891 74 G HN 0.692 nan 8.290 nan 0.000 0.573 75 P HA 0.415 nan 4.420 nan 0.000 0.266 75 P C 0.290 177.645 177.300 0.093 0.000 1.195 75 P CA -0.430 62.706 63.100 0.061 0.000 0.768 75 P CB 0.858 32.569 31.700 0.019 0.000 0.838 76 V N 3.412 123.342 119.914 0.026 0.000 2.686 76 V HA 0.045 4.166 4.120 0.002 0.000 0.295 76 V C 0.991 177.064 176.094 -0.034 0.000 1.055 76 V CA -0.347 61.906 62.300 -0.079 0.000 1.050 76 V CB 0.436 32.188 31.823 -0.118 0.000 0.984 76 V HN 0.580 nan 8.190 nan 0.000 0.482 77 N N 5.954 124.622 118.700 -0.054 0.000 2.416 77 N HA 0.098 4.839 4.740 0.002 0.000 0.265 77 N C -1.419 174.134 175.510 0.073 0.000 1.195 77 N CA -1.275 51.782 53.050 0.012 0.000 0.943 77 N CB 1.129 39.624 38.487 0.013 0.000 1.115 77 N HN 0.419 nan 8.380 nan 0.000 0.481 78 P HA -0.186 nan 4.420 nan 0.000 0.216 78 P C 0.135 177.475 177.300 0.068 0.000 1.150 78 P CA 1.331 64.463 63.100 0.053 0.000 0.843 78 P CB 0.229 31.949 31.700 0.034 0.000 0.787 79 D N -2.045 118.402 120.400 0.077 0.000 2.348 79 D HA -0.130 4.511 4.640 0.002 0.000 0.216 79 D C 1.826 178.192 176.300 0.109 0.000 0.970 79 D CA 0.508 54.553 54.000 0.076 0.000 0.889 79 D CB -0.490 40.352 40.800 0.069 0.000 0.912 79 D HN 0.211 nan 8.370 nan 0.000 0.524 80 Y N 2.094 122.394 120.300 0.000 0.000 2.092 80 Y HA -0.176 4.375 4.550 0.001 0.000 0.282 80 Y C 2.328 178.240 175.900 0.019 0.000 1.126 80 Y CA 1.695 59.797 58.100 0.003 0.000 1.111 80 Y CB -0.282 38.158 38.460 -0.034 0.000 0.987 80 Y HN -0.144 nan 8.280 nan 0.000 0.489 81 E N -0.365 119.798 120.200 -0.061 0.000 2.097 81 E HA -0.211 4.140 4.350 0.002 0.000 0.196 81 E C -0.593 175.934 176.600 -0.122 0.000 1.000 81 E CA 1.664 57.967 56.400 -0.161 0.000 0.804 81 E CB -0.882 28.804 29.700 -0.022 0.000 0.740 81 E HN 0.407 nan 8.360 nan 0.000 0.454 82 P HA -0.140 nan 4.420 nan 0.000 0.219 82 P C 1.220 178.502 177.300 -0.031 0.000 1.146 82 P CA 0.978 64.061 63.100 -0.029 0.000 0.808 82 P CB 0.111 31.808 31.700 -0.006 0.000 0.779 83 V N -0.547 119.338 119.914 -0.048 0.000 2.535 83 V HA -0.116 4.005 4.120 0.002 0.000 0.246 83 V C 2.344 178.457 176.094 0.032 0.000 1.045 83 V CA 1.748 64.047 62.300 -0.002 0.000 1.058 83 V CB -1.147 30.687 31.823 0.018 0.000 0.689 83 V HN 0.040 nan 8.190 nan 0.000 0.461 84 V N -3.335 116.521 119.914 -0.097 0.000 3.406 84 V HA -0.050 4.071 4.120 0.002 0.000 0.263 84 V C 2.123 178.281 176.094 0.107 0.000 1.172 84 V CA 1.418 63.748 62.300 0.050 0.000 1.140 84 V CB -1.025 30.673 31.823 -0.208 0.000 0.784 84 V HN 0.452 nan 8.190 nan 0.000 0.467 85 T N 1.775 116.338 114.554 0.015 0.000 2.649 85 T HA -0.303 4.048 4.350 0.002 0.000 0.268 85 T C 1.799 176.534 174.700 0.058 0.000 1.036 85 T CA 2.679 64.796 62.100 0.029 0.000 1.157 85 T CB -0.509 68.362 68.868 0.005 0.000 0.861 85 T HN 0.502 nan 8.240 nan 0.000 0.445 86 L N 0.149 121.382 121.223 0.017 0.000 1.997 86 L HA -0.192 4.149 4.340 0.002 0.000 0.216 86 L C 2.111 178.961 176.870 -0.033 0.000 1.074 86 L CA 1.926 56.724 54.840 -0.070 0.000 0.763 86 L CB -0.824 41.063 42.059 -0.287 0.000 0.890 86 L HN 0.400 nan 8.230 nan 0.000 0.434 87 Y N -0.506 119.912 120.300 0.196 0.000 2.263 87 Y HA -0.081 4.470 4.550 0.001 0.000 0.292 87 Y C 2.571 178.604 175.900 0.222 0.000 1.130 87 Y CA 1.089 59.329 58.100 0.233 0.000 1.179 87 Y CB -0.395 38.179 38.460 0.190 0.000 0.998 87 Y HN 0.143 nan 8.280 nan 0.000 0.532 88 R N 0.189 120.851 120.500 0.270 0.000 2.092 88 R HA -0.133 4.208 4.340 0.002 0.000 0.231 88 R C 1.242 177.634 176.300 0.154 0.000 1.119 88 R CA 1.480 57.684 56.100 0.173 0.000 0.970 88 R CB -0.574 29.783 30.300 0.095 0.000 0.864 88 R HN 0.370 nan 8.270 nan 0.000 0.440 89 D N 0.841 121.327 120.400 0.144 0.000 2.084 89 D HA -0.167 4.474 4.640 0.002 0.000 0.194 89 D C 1.608 177.992 176.300 0.140 0.000 0.990 89 D CA 0.951 55.025 54.000 0.123 0.000 0.826 89 D CB -0.464 40.402 40.800 0.110 0.000 0.971 89 D HN 0.083 nan 8.370 nan 0.000 0.453 90 F N 1.815 121.765 119.950 0.001 0.000 2.087 90 F HA -0.242 4.286 4.527 0.002 0.000 0.299 90 F C 2.145 177.903 175.800 -0.069 0.000 1.100 90 F CA 1.776 59.707 58.000 -0.116 0.000 1.226 90 F CB -0.137 38.669 39.000 -0.323 0.000 0.983 90 F HN -0.055 nan 8.300 nan 0.000 0.479 91 E N 0.039 120.296 120.200 0.095 0.000 2.031 91 E HA -0.270 4.081 4.350 0.002 0.000 0.193 91 E C 2.175 178.775 176.600 -0.001 0.000 0.994 91 E CA 1.565 57.979 56.400 0.023 0.000 0.800 91 E CB -0.263 29.528 29.700 0.152 0.000 0.752 91 E HN 0.364 nan 8.360 nan 0.000 0.447 92 K N 0.605 121.051 120.400 0.077 0.000 2.032 92 K HA -0.200 4.121 4.320 0.002 0.000 0.209 92 K C 1.929 178.600 176.600 0.118 0.000 1.048 92 K CA 1.426 57.807 56.287 0.158 0.000 0.927 92 K CB -0.061 32.529 32.500 0.151 0.000 0.712 92 K HN -0.010 nan 8.250 nan 0.000 0.441 93 I N 1.203 121.788 120.570 0.024 0.000 2.179 93 I HA -0.224 3.947 4.170 0.002 0.000 0.242 93 I C 2.256 178.365 176.117 -0.013 0.000 1.088 93 I CA 1.244 62.551 61.300 0.013 0.000 1.357 93 I CB -1.389 36.606 38.000 -0.008 0.000 1.051 93 I HN 0.147 nan 8.210 nan 0.000 0.409 94 S N 0.934 116.540 115.700 -0.157 0.000 2.359 94 S HA -0.226 4.245 4.470 0.002 0.000 0.223 94 S C 2.220 176.822 174.600 0.003 0.000 1.039 94 S CA 1.720 59.815 58.200 -0.174 0.000 1.042 94 S CB -0.508 62.477 63.200 -0.360 0.000 0.915 94 S HN 0.574 nan 8.310 nan 0.000 0.439 95 A N 0.885 123.740 122.820 0.059 0.000 1.930 95 A HA -0.097 4.224 4.320 0.002 0.000 0.217 95 A C 2.329 180.066 177.584 0.255 0.000 1.175 95 A CA 2.020 54.145 52.037 0.147 0.000 0.627 95 A CB -1.299 17.739 19.000 0.064 0.000 0.815 95 A HN 0.495 nan 8.150 nan 0.000 0.443 96 T N 0.541 115.256 114.554 0.269 0.000 2.720 96 T HA -0.106 4.245 4.350 0.002 0.000 0.268 96 T C 1.792 176.564 174.700 0.120 0.000 1.037 96 T CA 1.559 63.773 62.100 0.190 0.000 1.144 96 T CB -0.365 68.566 68.868 0.104 0.000 0.864 96 T HN 0.374 nan 8.240 nan 0.000 0.444 97 L N 0.462 121.759 121.223 0.123 0.000 2.109 97 L HA 0.058 4.399 4.340 0.002 0.000 0.207 97 L C 3.023 179.968 176.870 0.124 0.000 1.086 97 L CA 1.185 56.088 54.840 0.105 0.000 0.760 97 L CB -0.949 41.189 42.059 0.131 0.000 0.910 97 L HN 0.347 nan 8.230 nan 0.000 0.437 98 G N -0.081 108.808 108.800 0.149 0.000 2.421 98 G HA2 -0.270 3.691 3.960 0.002 0.000 0.216 98 G HA3 -0.270 3.691 3.960 0.002 0.000 0.216 98 G C 1.332 176.358 174.900 0.210 0.000 1.171 98 G CA 0.967 46.187 45.100 0.201 0.000 0.775 98 G HN 0.418 nan 8.290 nan 0.000 0.543 99 N N 0.059 118.865 118.700 0.177 0.000 2.084 99 N HA -0.037 4.704 4.740 0.002 0.000 0.190 99 N C 2.282 177.819 175.510 0.045 0.000 1.030 99 N CA 0.693 53.827 53.050 0.139 0.000 0.849 99 N CB -0.176 38.416 38.487 0.175 0.000 1.012 99 N HN 0.214 nan 8.380 nan 0.000 0.423 100 L N 0.058 121.245 121.223 -0.059 0.000 2.079 100 L HA -0.219 4.122 4.340 0.002 0.000 0.210 100 L C 2.368 179.163 176.870 -0.125 0.000 1.081 100 L CA 1.169 55.848 54.840 -0.269 0.000 0.752 100 L CB -0.442 41.126 42.059 -0.818 0.000 0.896 100 L HN 0.295 nan 8.230 nan 0.000 0.433 101 Y N -0.416 119.856 120.300 -0.047 0.000 2.242 101 Y HA -0.213 4.338 4.550 0.002 0.000 0.291 101 Y C 2.315 178.256 175.900 0.068 0.000 1.137 101 Y CA 1.487 59.647 58.100 0.100 0.000 1.181 101 Y CB -0.041 38.498 38.460 0.132 0.000 0.989 101 Y HN -0.143 nan 8.280 nan 0.000 0.527 102 V N 0.360 120.294 119.914 0.033 0.000 2.358 102 V HA -0.285 3.836 4.120 0.002 0.000 0.246 102 V C 2.601 178.639 176.094 -0.092 0.000 1.047 102 V CA 1.776 64.046 62.300 -0.049 0.000 1.035 102 V CB -1.308 30.541 31.823 0.044 0.000 0.658 102 V HN 0.571 nan 8.190 nan 0.000 0.452 103 A N 0.208 122.995 122.820 -0.054 0.000 1.968 103 A HA -0.143 4.178 4.320 0.002 0.000 0.217 103 A C 2.375 179.920 177.584 -0.064 0.000 1.169 103 A CA 2.228 54.237 52.037 -0.047 0.000 0.638 103 A CB -0.484 18.497 19.000 -0.032 0.000 0.812 103 A HN 0.625 nan 8.150 nan 0.000 0.446 104 T N -6.221 108.289 114.554 -0.073 0.000 2.978 104 T HA 0.412 4.763 4.350 0.002 0.000 0.248 104 T C 1.518 176.168 174.700 -0.082 0.000 1.018 104 T CA 1.151 63.235 62.100 -0.026 0.000 1.026 104 T CB 0.168 69.096 68.868 0.100 0.000 1.032 104 T HN 1.661 nan 8.240 nan 0.000 0.485 105 G N 2.109 110.761 108.800 -0.247 0.000 2.162 105 G HA2 -0.267 3.694 3.960 0.002 0.000 0.260 105 G HA3 -0.267 3.694 3.960 0.002 0.000 0.260 105 G C -0.056 174.765 174.900 -0.131 0.000 0.976 105 G CA 0.298 45.178 45.100 -0.367 0.000 0.655 105 G HN 0.692 nan 8.290 nan 0.000 0.533 106 K N 0.788 121.219 120.400 0.051 0.000 2.349 106 K HA 0.327 4.648 4.320 0.002 0.000 0.289 106 K C -1.530 175.194 176.600 0.205 0.000 1.064 106 K CA -1.487 54.855 56.287 0.093 0.000 0.947 106 K CB 1.384 33.891 32.500 0.012 0.000 1.007 106 K HN -0.020 nan 8.250 nan 0.000 0.478 107 P HA -0.171 nan 4.420 nan 0.000 0.226 107 P C 1.258 178.579 177.300 0.035 0.000 1.146 107 P CA 0.437 63.644 63.100 0.179 0.000 0.773 107 P CB 0.218 31.976 31.700 0.097 0.000 0.772 108 V N -1.381 118.466 119.914 -0.110 0.000 2.407 108 V HA -0.263 3.858 4.120 0.002 0.000 0.248 108 V C 1.812 177.770 176.094 -0.226 0.000 1.055 108 V CA 1.844 64.001 62.300 -0.238 0.000 1.049 108 V CB -1.072 30.507 31.823 -0.407 0.000 0.662 108 V HN 0.025 nan 8.190 nan 0.000 0.455 109 Y N 0.638 120.964 120.300 0.043 0.000 2.293 109 Y HA -0.006 4.546 4.550 0.002 0.000 0.291 109 Y C 2.492 178.401 175.900 0.016 0.000 1.137 109 Y CA 1.081 59.202 58.100 0.035 0.000 1.202 109 Y CB -1.170 37.358 38.460 0.114 0.000 0.990 109 Y HN 0.315 nan 8.280 nan 0.000 0.537 110 A N -0.733 122.155 122.820 0.113 0.000 1.873 110 A HA -0.165 4.156 4.320 0.002 0.000 0.215 110 A C 2.351 179.915 177.584 -0.035 0.000 1.186 110 A CA 2.154 54.144 52.037 -0.078 0.000 0.616 110 A CB -1.206 17.640 19.000 -0.258 0.000 0.823 110 A HN 0.368 nan 8.150 nan 0.000 0.442 111 T N -0.884 113.658 114.554 -0.021 0.000 2.788 111 T HA -0.172 4.179 4.350 0.002 0.000 0.268 111 T C 1.889 176.588 174.700 -0.001 0.000 1.044 111 T CA 1.595 63.685 62.100 -0.017 0.000 1.139 111 T CB -0.604 68.248 68.868 -0.027 0.000 0.867 111 T HN 0.576 nan 8.240 nan 0.000 0.454 112 c N 0.811 119.414 118.600 0.005 0.000 2.429 112 c HA -0.004 4.567 4.570 0.002 0.000 0.277 112 c C 2.584 176.698 174.090 0.040 0.000 1.262 112 c CA 0.404 56.748 56.329 0.025 0.000 1.733 112 c CB -1.267 41.267 42.510 0.039 0.000 2.010 112 c HN 0.513 nan 8.230 nan 0.000 0.483 113 L N 0.517 121.764 121.223 0.039 0.000 2.017 113 L HA -0.064 4.277 4.340 0.002 0.000 0.208 113 L C 2.279 179.162 176.870 0.022 0.000 1.073 113 L CA 1.855 56.708 54.840 0.021 0.000 0.745 113 L CB -0.749 41.321 42.059 0.017 0.000 0.894 113 L HN 0.293 nan 8.230 nan 0.000 0.432 114 L N -0.476 120.761 121.223 0.022 0.000 2.131 114 L HA -0.206 4.136 4.340 0.002 0.000 0.210 114 L C 2.234 179.130 176.870 0.043 0.000 1.092 114 L CA 1.285 56.146 54.840 0.035 0.000 0.759 114 L CB -0.637 41.434 42.059 0.019 0.000 0.903 114 L HN 0.385 nan 8.230 nan 0.000 0.435 115 N N -0.166 118.557 118.700 0.038 0.000 2.084 115 N HA -0.211 4.530 4.740 0.002 0.000 0.190 115 N C 1.840 177.396 175.510 0.076 0.000 1.030 115 N CA 1.296 54.374 53.050 0.046 0.000 0.849 115 N CB -0.103 38.408 38.487 0.040 0.000 1.012 115 N HN 0.198 nan 8.380 nan 0.000 0.423 116 M N 0.031 119.680 119.600 0.083 0.000 2.086 116 M HA -0.109 4.372 4.480 0.002 0.000 0.261 116 M C 1.451 177.853 176.300 0.171 0.000 1.067 116 M CA 1.354 56.732 55.300 0.130 0.000 1.116 116 M CB -0.050 32.583 32.600 0.055 0.000 1.348 116 M HN 0.147 nan 8.290 nan 0.000 0.407 117 L N -0.447 120.844 121.223 0.112 0.000 2.083 117 L HA -0.222 4.119 4.340 0.002 0.000 0.209 117 L C 2.110 178.993 176.870 0.022 0.000 1.083 117 L CA 1.188 56.121 54.840 0.154 0.000 0.752 117 L CB -1.105 41.095 42.059 0.235 0.000 0.899 117 L HN 0.338 nan 8.230 nan 0.000 0.433 118 D N 0.660 121.081 120.400 0.034 0.000 2.123 118 D HA -0.222 4.419 4.640 0.002 0.000 0.196 118 D C 2.167 178.433 176.300 -0.056 0.000 0.992 118 D CA 1.293 55.278 54.000 -0.026 0.000 0.833 118 D CB 0.114 40.919 40.800 0.009 0.000 0.954 118 D HN 0.090 nan 8.370 nan 0.000 0.455 119 K N -0.972 119.455 120.400 0.044 0.000 2.044 119 K HA -0.183 4.138 4.320 0.002 0.000 0.210 119 K C 2.148 178.737 176.600 -0.017 0.000 1.049 119 K CA 1.502 57.823 56.287 0.057 0.000 0.927 119 K CB -0.248 32.363 32.500 0.186 0.000 0.713 119 K HN 0.191 nan 8.250 nan 0.000 0.443 120 W N 0.294 121.435 121.300 -0.265 0.000 2.379 120 W HA -0.003 4.658 4.660 0.002 0.000 0.307 120 W C 2.399 178.409 176.519 -0.848 0.000 1.200 120 W CA 1.243 58.339 57.345 -0.415 0.000 1.297 120 W CB -0.852 28.433 29.460 -0.291 0.000 1.140 120 W HN 0.208 nan 8.180 nan 0.000 0.507 121 A N 0.575 122.753 122.820 -1.069 0.000 1.892 121 A HA -0.263 4.058 4.320 0.002 0.000 0.218 121 A C 1.889 179.120 177.584 -0.589 0.000 1.188 121 A CA 2.248 53.448 52.037 -1.396 0.000 0.631 121 A CB -0.784 17.780 19.000 -0.726 0.000 0.822 121 A HN 0.339 nan 8.150 nan 0.000 0.447 122 K N -0.483 119.719 120.400 -0.329 0.000 2.439 122 K HA 0.147 4.468 4.320 0.002 0.000 0.197 122 K C 1.592 178.097 176.600 -0.159 0.000 1.041 122 K CA 0.666 56.846 56.287 -0.179 0.000 0.970 122 K CB -0.124 32.307 32.500 -0.115 0.000 0.773 122 K HN 0.441 nan 8.250 nan 0.000 0.479 123 A N 0.975 123.669 122.820 -0.209 0.000 2.275 123 A HA 0.001 4.322 4.320 0.002 0.000 0.212 123 A C -0.261 177.255 177.584 -0.112 0.000 1.201 123 A CA 0.068 52.000 52.037 -0.175 0.000 0.843 123 A CB 0.129 18.973 19.000 -0.260 0.000 0.873 123 A HN 0.257 nan 8.150 nan 0.000 0.492 124 D N -1.112 119.239 120.400 -0.081 0.000 2.772 124 D HA -0.162 4.479 4.640 0.002 0.000 0.233 124 D C 0.437 176.854 176.300 0.195 0.000 1.143 124 D CA 1.061 55.108 54.000 0.078 0.000 0.700 124 D CB -1.560 39.272 40.800 0.053 0.000 1.076 124 D HN 0.716 nan 8.370 nan 0.000 0.430 125 A N -0.500 122.451 122.820 0.218 0.000 2.366 125 A HA 0.523 4.844 4.320 0.002 0.000 0.249 125 A C 1.603 179.519 177.584 0.553 0.000 1.084 125 A CA 0.360 52.570 52.037 0.288 0.000 0.794 125 A CB 0.372 19.449 19.000 0.128 0.000 1.034 125 A HN 0.649 nan 8.150 nan 0.000 0.491 126 L N -0.950 120.520 121.223 0.410 0.000 4.291 126 L HA -0.236 4.105 4.340 0.002 0.000 0.413 126 L C 0.658 177.773 176.870 0.408 0.000 1.162 126 L CA 0.395 55.442 54.840 0.345 0.000 0.961 126 L CB -1.999 40.231 42.059 0.285 0.000 2.095 126 L HN 0.738 nan 8.230 nan 0.000 0.838 127 L N -1.396 120.058 121.223 0.385 0.000 2.730 127 L HA 0.202 4.543 4.340 0.002 0.000 0.236 127 L C 0.684 177.614 176.870 0.100 0.000 1.061 127 L CA 0.412 55.404 54.840 0.254 0.000 0.898 127 L CB 0.422 42.551 42.059 0.116 0.000 1.270 127 L HN 0.255 nan 8.230 nan 0.000 0.500 128 N N 0.659 119.458 118.700 0.165 0.000 2.501 128 N HA 0.465 5.206 4.740 0.002 0.000 0.245 128 N C -1.465 174.154 175.510 0.181 0.000 0.974 128 N CA -0.381 52.699 53.050 0.050 0.000 0.941 128 N CB 0.814 39.324 38.487 0.039 0.000 1.122 128 N HN 0.087 nan 8.380 nan 0.000 0.507 129 Y N -1.432 118.901 120.300 0.056 0.000 2.702 129 Y HA 0.360 4.911 4.550 0.002 0.000 0.336 129 Y C -1.678 174.199 175.900 -0.037 0.000 1.203 129 Y CA -1.662 56.448 58.100 0.016 0.000 1.072 129 Y CB 0.708 39.181 38.460 0.021 0.000 1.327 129 Y HN 0.153 nan 8.280 nan 0.000 0.456 130 D N 3.625 124.082 120.400 0.095 0.000 2.317 130 D HA 0.295 4.936 4.640 0.002 0.000 0.252 130 D C -1.775 174.490 176.300 -0.059 0.000 1.174 130 D CA -2.710 51.250 54.000 -0.067 0.000 0.866 130 D CB 1.651 42.417 40.800 -0.057 0.000 1.127 130 D HN 0.381 nan 8.370 nan 0.000 0.467 131 P HA -0.092 nan 4.420 nan 0.000 0.230 131 P C 0.547 177.435 177.300 -0.687 0.000 1.158 131 P CA 0.669 63.340 63.100 -0.715 0.000 0.769 131 P CB 0.319 30.907 31.700 -1.853 0.000 0.807 132 K N 0.252 120.395 120.400 -0.429 0.000 2.417 132 K HA 0.128 4.449 4.320 0.002 0.000 0.196 132 K C 1.184 177.712 176.600 -0.121 0.000 1.023 132 K CA 0.195 56.298 56.287 -0.306 0.000 1.122 132 K CB 0.274 32.633 32.500 -0.234 0.000 0.850 132 K HN 0.281 nan 8.250 nan 0.000 0.521 133 S N -0.747 114.918 115.700 -0.059 0.000 2.768 133 S HA 0.133 4.604 4.470 0.002 0.000 0.300 133 S C 1.092 175.759 174.600 0.113 0.000 1.122 133 S CA -0.621 57.602 58.200 0.039 0.000 0.995 133 S CB 1.593 64.819 63.200 0.043 0.000 1.195 133 S HN -0.059 nan 8.310 nan 0.000 0.547 134 Q N 0.783 120.674 119.800 0.152 0.000 2.291 134 Q HA -0.008 4.333 4.340 0.002 0.000 0.206 134 Q C 1.897 177.962 176.000 0.108 0.000 0.976 134 Q CA 1.882 57.821 55.803 0.228 0.000 0.875 134 Q CB -0.994 27.866 28.738 0.202 0.000 0.927 134 Q HN 0.716 nan 8.270 nan 0.000 0.450 135 S N -0.597 115.105 115.700 0.004 0.000 2.399 135 S HA -0.134 4.337 4.470 0.002 0.000 0.231 135 S C 1.045 175.394 174.600 -0.418 0.000 1.022 135 S CA 0.890 58.982 58.200 -0.181 0.000 0.983 135 S CB -0.514 62.619 63.200 -0.112 0.000 0.803 135 S HN 0.645 nan 8.310 nan 0.000 0.480 136 W N 1.862 122.819 121.300 -0.572 0.000 2.338 136 W HA -0.159 4.502 4.660 0.001 0.000 0.304 136 W C 1.535 177.619 176.519 -0.725 0.000 1.212 136 W CA 0.940 57.855 57.345 -0.717 0.000 1.264 136 W CB -0.840 28.265 29.460 -0.592 0.000 1.142 136 W HN 0.330 nan 8.180 nan 0.000 0.512 137 Y N 0.263 120.236 120.300 -0.545 0.000 2.145 137 Y HA -0.268 4.283 4.550 0.002 0.000 0.286 137 Y C 2.680 177.830 175.900 -1.251 0.000 1.145 137 Y CA 2.115 59.598 58.100 -1.028 0.000 1.148 137 Y CB -1.554 36.333 38.460 -0.955 0.000 0.981 137 Y HN -0.022 nan 8.280 nan 0.000 0.507 138 Q N 0.590 120.024 119.800 -0.609 0.000 2.096 138 Q HA -0.148 4.193 4.340 0.002 0.000 0.204 138 Q C 2.212 178.011 176.000 -0.335 0.000 0.982 138 Q CA 1.978 57.578 55.803 -0.339 0.000 0.850 138 Q CB -0.702 27.861 28.738 -0.290 0.000 0.901 138 Q HN 0.347 nan 8.270 nan 0.000 0.422 139 V N 1.760 121.405 119.914 -0.448 0.000 2.332 139 V HA -0.293 3.828 4.120 0.002 0.000 0.248 139 V C 2.335 178.270 176.094 -0.264 0.000 1.055 139 V CA 2.298 64.403 62.300 -0.324 0.000 1.038 139 V CB -1.068 30.503 31.823 -0.421 0.000 0.651 139 V HN 0.666 nan 8.190 nan 0.000 0.450 140 E N -0.687 119.253 120.200 -0.433 0.000 2.106 140 E HA -0.250 4.101 4.350 0.002 0.000 0.192 140 E C 2.105 178.645 176.600 -0.099 0.000 0.984 140 E CA 1.698 57.903 56.400 -0.326 0.000 0.806 140 E CB -0.357 29.050 29.700 -0.489 0.000 0.750 140 E HN 0.663 nan 8.360 nan 0.000 0.458 141 W N 1.559 122.798 121.300 -0.101 0.000 2.381 141 W HA 0.052 4.712 4.660 0.001 0.000 0.301 141 W C 2.600 179.138 176.519 0.031 0.000 1.205 141 W CA 0.949 58.253 57.345 -0.068 0.000 1.285 141 W CB -0.976 28.401 29.460 -0.139 0.000 1.133 141 W HN 0.133 nan 8.180 nan 0.000 0.521 142 S N 0.300 116.160 115.700 0.268 0.000 2.387 142 S HA 0.001 4.472 4.470 0.002 0.000 0.226 142 S C 2.098 176.857 174.600 0.265 0.000 1.026 142 S CA 1.233 59.621 58.200 0.314 0.000 0.972 142 S CB -0.588 62.794 63.200 0.303 0.000 0.814 142 S HN 0.168 nan 8.310 nan 0.000 0.477 143 A N 1.826 124.712 122.820 0.109 0.000 1.883 143 A HA 0.039 4.360 4.320 0.002 0.000 0.217 143 A C 2.349 179.925 177.584 -0.013 0.000 1.186 143 A CA 1.832 53.867 52.037 -0.004 0.000 0.624 143 A CB -1.139 17.794 19.000 -0.112 0.000 0.822 143 A HN 0.516 nan 8.150 nan 0.000 0.444 144 A N -1.354 121.472 122.820 0.009 0.000 1.930 144 A HA -0.027 4.295 4.320 0.002 0.000 0.217 144 A C 2.275 179.858 177.584 -0.002 0.000 1.175 144 A CA 2.152 54.130 52.037 -0.098 0.000 0.627 144 A CB -1.257 17.753 19.000 0.015 0.000 0.815 144 A HN 0.428 nan 8.150 nan 0.000 0.443 145 T N 0.434 115.098 114.554 0.183 0.000 2.665 145 T HA -0.141 4.210 4.350 0.002 0.000 0.268 145 T C 2.146 176.921 174.700 0.125 0.000 1.035 145 T CA 1.937 64.163 62.100 0.209 0.000 1.151 145 T CB -0.404 68.566 68.868 0.170 0.000 0.862 145 T HN 0.600 nan 8.240 nan 0.000 0.438 146 A N 0.833 123.702 122.820 0.081 0.000 1.970 146 A HA 0.392 4.713 4.320 0.002 0.000 0.216 146 A C 2.570 180.183 177.584 0.047 0.000 1.170 146 A CA 1.439 53.497 52.037 0.035 0.000 0.645 146 A CB -0.809 18.260 19.000 0.114 0.000 0.816 146 A HN 0.492 nan 8.150 nan 0.000 0.447 147 A N -0.749 122.058 122.820 -0.021 0.000 1.898 147 A HA 0.049 4.370 4.320 0.002 0.000 0.216 147 A C 1.861 179.427 177.584 -0.030 0.000 1.181 147 A CA 1.392 53.381 52.037 -0.080 0.000 0.620 147 A CB -0.720 18.149 19.000 -0.219 0.000 0.819 147 A HN 0.404 nan 8.150 nan 0.000 0.442 148 F N 0.396 120.351 119.950 0.009 0.000 2.095 148 F HA -0.155 4.373 4.527 0.002 0.000 0.298 148 F C 2.822 178.736 175.800 0.191 0.000 1.104 148 F CA 0.828 58.828 58.000 0.000 0.000 1.232 148 F CB -0.927 37.908 39.000 -0.275 0.000 0.987 148 F HN 0.267 nan 8.300 nan 0.000 0.475 149 A N -0.172 122.830 122.820 0.303 0.000 1.858 149 A HA -0.169 4.152 4.320 0.002 0.000 0.216 149 A C 2.145 179.835 177.584 0.177 0.000 1.190 149 A CA 1.579 53.757 52.037 0.235 0.000 0.617 149 A CB -1.248 17.829 19.000 0.128 0.000 0.827 149 A HN 0.318 nan 8.150 nan 0.000 0.443 150 L N 1.095 122.390 121.223 0.120 0.000 2.079 150 L HA -0.161 4.181 4.340 0.002 0.000 0.210 150 L C 2.667 179.591 176.870 0.090 0.000 1.081 150 L CA 2.731 57.615 54.840 0.075 0.000 0.752 150 L CB -0.679 41.422 42.059 0.070 0.000 0.896 150 L HN 0.535 nan 8.230 nan 0.000 0.433 151 S N -2.392 113.402 115.700 0.157 0.000 2.474 151 S HA -0.140 4.331 4.470 0.002 0.000 0.235 151 S C 1.771 176.468 174.600 0.160 0.000 0.997 151 S CA 1.036 59.333 58.200 0.160 0.000 0.949 151 S CB -1.230 62.108 63.200 0.231 0.000 0.766 151 S HN 0.673 nan 8.310 nan 0.000 0.517 152 T N -0.243 114.419 114.554 0.181 0.000 3.148 152 T HA 0.257 4.608 4.350 0.002 0.000 0.253 152 T C 1.109 175.904 174.700 0.159 0.000 1.134 152 T CA 0.237 62.444 62.100 0.179 0.000 1.051 152 T CB -0.570 68.446 68.868 0.247 0.000 0.959 152 T HN 0.666 nan 8.240 nan 0.000 0.525 153 M N -1.051 118.547 119.600 -0.003 0.000 2.603 153 M HA 0.503 4.984 4.480 0.002 0.000 0.380 153 M C 1.058 177.319 176.300 -0.064 0.000 1.158 153 M CA -0.434 54.757 55.300 -0.181 0.000 0.921 153 M CB 0.407 32.677 32.600 -0.550 0.000 1.417 153 M HN -0.074 nan 8.290 nan 0.000 0.523 154 M N 0.903 120.509 119.600 0.010 0.000 2.460 154 M HA 0.110 4.591 4.480 0.002 0.000 0.263 154 M C 1.822 178.136 176.300 0.023 0.000 1.071 154 M CA 1.140 56.449 55.300 0.016 0.000 1.096 154 M CB -0.651 31.966 32.600 0.028 0.000 1.408 154 M HN 0.561 nan 8.290 nan 0.000 0.463 155 A N -0.356 122.491 122.820 0.044 0.000 2.308 155 A HA 0.083 4.405 4.320 0.002 0.000 0.217 155 A C 0.672 178.294 177.584 0.063 0.000 1.216 155 A CA -0.102 51.967 52.037 0.052 0.000 0.864 155 A CB -0.256 18.782 19.000 0.064 0.000 0.902 155 A HN 0.312 nan 8.150 nan 0.000 0.499 156 E N 1.682 121.917 120.200 0.058 0.000 2.351 156 E HA 0.165 4.516 4.350 0.002 0.000 0.266 156 E C -1.446 175.180 176.600 0.043 0.000 1.031 156 E CA -1.927 54.519 56.400 0.077 0.000 0.911 156 E CB 0.837 30.555 29.700 0.030 0.000 0.986 156 E HN 0.226 nan 8.360 nan 0.000 0.446 157 P HA -0.004 nan 4.420 nan 0.000 0.224 157 P C -0.404 176.912 177.300 0.028 0.000 1.157 157 P CA 0.439 63.560 63.100 0.034 0.000 0.799 157 P CB 0.357 32.078 31.700 0.035 0.000 0.809 158 N N 0.856 119.577 118.700 0.036 0.000 3.331 158 N HA 0.215 4.956 4.740 0.002 0.000 0.303 158 N C -0.220 175.298 175.510 0.014 0.000 1.326 158 N CA -0.116 52.949 53.050 0.025 0.000 1.207 158 N CB -0.108 38.397 38.487 0.031 0.000 1.477 158 N HN 0.091 nan 8.380 nan 0.000 0.541 159 V N -2.987 116.931 119.914 0.007 0.000 3.206 159 V HA 0.504 4.625 4.120 0.002 0.000 0.305 159 V C -0.565 175.530 176.094 0.002 0.000 1.257 159 V CA -1.279 61.020 62.300 -0.002 0.000 1.057 159 V CB 2.073 33.888 31.823 -0.014 0.000 1.075 159 V HN -0.001 nan 8.190 nan 0.000 0.443 160 D N 2.011 122.413 120.400 0.002 0.000 2.342 160 D HA 0.196 4.837 4.640 0.002 0.000 0.260 160 D C 1.457 177.763 176.300 0.010 0.000 1.278 160 D CA 0.835 54.839 54.000 0.006 0.000 0.910 160 D CB 1.411 42.215 40.800 0.007 0.000 1.079 160 D HN 0.948 nan 8.370 nan 0.000 0.496 161 T N 1.395 115.956 114.554 0.011 0.000 2.904 161 T HA -0.034 4.317 4.350 0.002 0.000 0.267 161 T C 1.914 176.625 174.700 0.019 0.000 1.059 161 T CA 0.726 62.835 62.100 0.014 0.000 1.137 161 T CB -0.148 68.729 68.868 0.014 0.000 0.879 161 T HN 0.307 nan 8.240 nan 0.000 0.467 162 A N 1.532 124.363 122.820 0.018 0.000 1.933 162 A HA -0.153 4.168 4.320 0.002 0.000 0.218 162 A C 2.439 180.039 177.584 0.028 0.000 1.175 162 A CA 1.784 53.834 52.037 0.021 0.000 0.628 162 A CB -0.916 18.094 19.000 0.017 0.000 0.814 162 A HN 0.630 nan 8.150 nan 0.000 0.444 163 Q N -0.642 119.173 119.800 0.025 0.000 2.119 163 Q HA -0.182 4.159 4.340 0.002 0.000 0.201 163 Q C 2.315 178.342 176.000 0.044 0.000 0.972 163 Q CA 1.512 57.333 55.803 0.030 0.000 0.847 163 Q CB -0.131 28.620 28.738 0.022 0.000 0.903 163 Q HN 0.690 nan 8.270 nan 0.000 0.433 164 R N 0.240 120.762 120.500 0.038 0.000 2.081 164 R HA -0.202 4.139 4.340 0.002 0.000 0.235 164 R C 2.045 178.382 176.300 0.062 0.000 1.131 164 R CA 1.753 57.881 56.100 0.046 0.000 0.960 164 R CB -0.065 30.251 30.300 0.027 0.000 0.856 164 R HN 0.247 nan 8.270 nan 0.000 0.436 165 E N 0.563 120.794 120.200 0.051 0.000 2.058 165 E HA -0.253 4.098 4.350 0.002 0.000 0.194 165 E C 2.076 178.722 176.600 0.078 0.000 0.997 165 E CA 2.012 58.445 56.400 0.055 0.000 0.801 165 E CB -0.090 29.635 29.700 0.041 0.000 0.746 165 E HN 0.401 nan 8.360 nan 0.000 0.450 166 R N -0.163 120.383 120.500 0.077 0.000 2.115 166 R HA -0.039 4.302 4.340 0.002 0.000 0.226 166 R C 2.008 178.405 176.300 0.163 0.000 1.100 166 R CA 1.287 57.446 56.100 0.099 0.000 0.980 166 R CB -0.363 29.977 30.300 0.065 0.000 0.875 166 R HN 0.123 nan 8.270 nan 0.000 0.445 167 V N 1.216 121.228 119.914 0.164 0.000 2.427 167 V HA -0.175 3.946 4.120 0.002 0.000 0.248 167 V C 2.451 178.738 176.094 0.323 0.000 1.051 167 V CA 1.358 63.829 62.300 0.285 0.000 1.048 167 V CB 0.045 32.004 31.823 0.226 0.000 0.666 167 V HN 0.198 nan 8.190 nan 0.000 0.456 168 V N -0.002 120.024 119.914 0.185 0.000 2.343 168 V HA -0.255 3.866 4.120 0.002 0.000 0.247 168 V C 2.442 178.605 176.094 0.116 0.000 1.051 168 V CA 1.951 64.326 62.300 0.124 0.000 1.036 168 V CB -0.662 31.206 31.823 0.074 0.000 0.654 168 V HN 0.574 nan 8.190 nan 0.000 0.451 169 K N -1.083 119.399 120.400 0.136 0.000 2.057 169 K HA -0.253 4.068 4.320 0.002 0.000 0.207 169 K C 1.982 178.681 176.600 0.165 0.000 1.049 169 K CA 1.907 58.266 56.287 0.119 0.000 0.931 169 K CB -0.420 32.147 32.500 0.111 0.000 0.714 169 K HN 0.616 nan 8.250 nan 0.000 0.440 170 W N 2.424 123.753 121.300 0.049 0.000 2.335 170 W HA -0.191 4.470 4.660 0.001 0.000 0.311 170 W C 1.581 178.143 176.519 0.072 0.000 1.213 170 W CA 1.329 58.712 57.345 0.065 0.000 1.274 170 W CB -0.498 29.016 29.460 0.089 0.000 1.148 170 W HN -0.080 nan 8.180 nan 0.000 0.498 171 L N 0.629 121.766 121.223 -0.143 0.000 2.083 171 L HA -0.241 4.100 4.340 0.002 0.000 0.209 171 L C 2.402 179.125 176.870 -0.246 0.000 1.083 171 L CA 1.970 56.553 54.840 -0.427 0.000 0.752 171 L CB -1.178 40.750 42.059 -0.218 0.000 0.899 171 L HN 0.160 nan 8.230 nan 0.000 0.433 172 N N 0.026 118.665 118.700 -0.101 0.000 2.104 172 N HA -0.211 4.530 4.740 0.002 0.000 0.190 172 N C 2.051 177.518 175.510 -0.071 0.000 1.024 172 N CA 1.230 54.241 53.050 -0.065 0.000 0.853 172 N CB 0.048 38.526 38.487 -0.016 0.000 1.008 172 N HN 0.088 nan 8.380 nan 0.000 0.424 173 R N -0.106 120.361 120.500 -0.055 0.000 2.081 173 R HA -0.083 4.258 4.340 0.002 0.000 0.235 173 R C 2.043 178.314 176.300 -0.047 0.000 1.131 173 R CA 1.347 57.429 56.100 -0.030 0.000 0.960 173 R CB -0.578 29.737 30.300 0.026 0.000 0.856 173 R HN 0.183 nan 8.270 nan 0.000 0.436 174 V N 0.810 120.625 119.914 -0.165 0.000 2.287 174 V HA -0.262 3.859 4.120 0.002 0.000 0.248 174 V C 2.441 178.506 176.094 -0.049 0.000 1.053 174 V CA 2.090 64.311 62.300 -0.131 0.000 1.027 174 V CB -0.717 30.876 31.823 -0.383 0.000 0.646 174 V HN 0.412 nan 8.190 nan 0.000 0.447 175 A N -0.659 122.092 122.820 -0.116 0.000 2.014 175 A HA -0.121 4.200 4.320 0.002 0.000 0.218 175 A C 2.374 179.884 177.584 -0.123 0.000 1.163 175 A CA 1.213 53.183 52.037 -0.112 0.000 0.652 175 A CB -0.387 18.539 19.000 -0.123 0.000 0.808 175 A HN 0.489 nan 8.150 nan 0.000 0.449 176 R N -1.765 118.679 120.500 -0.094 0.000 2.090 176 R HA -0.085 4.256 4.340 0.002 0.000 0.228 176 R C 2.205 178.443 176.300 -0.104 0.000 1.110 176 R CA 1.406 57.428 56.100 -0.130 0.000 0.973 176 R CB -0.416 29.831 30.300 -0.088 0.000 0.869 176 R HN 0.742 nan 8.270 nan 0.000 0.440 177 H N 0.831 119.843 119.070 -0.097 0.000 2.321 177 H HA -0.090 4.467 4.556 0.002 0.000 0.300 177 H C 2.162 177.522 175.328 0.052 0.000 1.087 177 H CA 1.659 57.675 56.048 -0.054 0.000 1.319 177 H CB 0.075 29.858 29.762 0.034 0.000 1.379 177 H HN 0.023 nan 8.280 nan 0.000 0.501 178 Q N -0.100 119.783 119.800 0.137 0.000 2.124 178 Q HA -0.108 4.233 4.340 0.002 0.000 0.202 178 Q C 1.836 177.954 176.000 0.196 0.000 0.977 178 Q CA 2.015 57.981 55.803 0.271 0.000 0.850 178 Q CB -0.201 28.601 28.738 0.107 0.000 0.901 178 Q HN 0.709 nan 8.270 nan 0.000 0.429 179 T N -2.291 112.174 114.554 -0.148 0.000 3.129 179 T HA 0.030 4.381 4.350 0.002 0.000 0.251 179 T C 1.659 176.109 174.700 -0.417 0.000 1.117 179 T CA 0.716 62.586 62.100 -0.383 0.000 1.034 179 T CB -0.091 68.175 68.868 -1.002 0.000 0.968 179 T HN 0.232 nan 8.240 nan 0.000 0.526 180 S N 0.284 115.739 115.700 -0.409 0.000 2.522 180 S HA 0.207 4.678 4.470 0.002 0.000 0.227 180 S C 0.096 174.342 174.600 -0.590 0.000 0.986 180 S CA -0.580 57.294 58.200 -0.543 0.000 0.929 180 S CB -0.845 61.953 63.200 -0.670 0.000 0.769 180 S HN 0.502 nan 8.310 nan 0.000 0.529 181 F N 2.608 122.517 119.950 -0.068 0.000 2.410 181 F HA 0.442 4.971 4.527 0.002 0.000 0.349 181 F C -1.236 174.595 175.800 0.051 0.000 1.117 181 F CA -2.384 55.537 58.000 -0.132 0.000 1.104 181 F CB 1.366 40.086 39.000 -0.466 0.000 1.122 181 F HN -0.051 nan 8.300 nan 0.000 0.483 182 P HA 0.109 nan 4.420 nan 0.000 0.227 182 P C 0.602 178.027 177.300 0.208 0.000 1.161 182 P CA 0.996 64.216 63.100 0.201 0.000 0.788 182 P CB 0.325 32.092 31.700 0.112 0.000 0.822 183 G N -0.656 108.173 108.800 0.048 0.000 2.828 183 G HA2 0.042 4.003 3.960 0.002 0.000 0.463 183 G HA3 0.042 4.003 3.960 0.002 0.000 0.463 183 G C 0.257 175.167 174.900 0.017 0.000 1.394 183 G CA -0.679 44.435 45.100 0.024 0.000 0.862 183 G HN 0.504 nan 8.290 nan 0.000 0.540 184 G N -1.634 107.180 108.800 0.023 0.000 2.666 184 G HA2 0.467 4.428 3.960 0.002 0.000 0.207 184 G HA3 0.467 4.428 3.960 0.002 0.000 0.207 184 G C 0.853 175.756 174.900 0.005 0.000 1.481 184 G CA 0.938 46.041 45.100 0.005 0.000 1.071 184 G HN 0.659 nan 8.290 nan 0.000 0.572 185 D N -0.480 119.917 120.400 -0.006 0.000 2.218 185 D HA -0.084 4.557 4.640 0.002 0.000 0.204 185 D C 2.514 178.762 176.300 -0.086 0.000 0.976 185 D CA 2.047 56.037 54.000 -0.017 0.000 0.853 185 D CB 0.060 40.862 40.800 0.003 0.000 0.939 185 D HN 0.430 nan 8.370 nan 0.000 0.481 186 T N -2.460 112.033 114.554 -0.103 0.000 3.098 186 T HA -0.030 4.321 4.350 0.002 0.000 0.246 186 T C 1.936 176.517 174.700 -0.199 0.000 0.983 186 T CA 0.592 62.546 62.100 -0.242 0.000 1.094 186 T CB -0.343 68.447 68.868 -0.130 0.000 1.035 186 T HN 0.041 nan 8.240 nan 0.000 0.456 187 S N 1.923 117.614 115.700 -0.014 0.000 2.547 187 S HA -0.097 4.374 4.470 0.002 0.000 0.235 187 S C 2.257 176.925 174.600 0.113 0.000 0.980 187 S CA 0.683 58.948 58.200 0.108 0.000 0.941 187 S CB -1.634 61.773 63.200 0.346 0.000 0.763 187 S HN 0.837 nan 8.310 nan 0.000 0.532 188 C N -0.693 118.635 119.300 0.046 0.000 2.432 188 C HA 0.231 4.692 4.460 0.002 0.000 0.280 188 C C 2.020 177.011 174.990 0.002 0.000 1.353 188 C CA 0.117 59.178 59.018 0.070 0.000 1.766 188 C CB -1.860 25.904 27.740 0.040 0.000 1.924 188 C HN 0.697 nan 8.230 nan 0.000 0.509 189 C N 0.675 119.906 119.300 -0.114 0.000 3.911 189 C HA 0.269 4.730 4.460 0.002 0.000 0.318 189 C C 0.935 175.821 174.990 -0.173 0.000 1.643 189 C CA -0.262 58.697 59.018 -0.098 0.000 1.845 189 C CB -2.144 25.552 27.740 -0.075 0.000 2.981 189 C HN 0.876 nan 8.230 nan 0.000 0.656 190 N N 1.681 120.164 118.700 -0.361 0.000 2.620 190 N HA 0.117 4.858 4.740 0.002 0.000 0.307 190 N C 1.163 176.076 175.510 -0.995 0.000 1.316 190 N CA -0.094 52.707 53.050 -0.414 0.000 0.931 190 N CB 0.070 38.412 38.487 -0.241 0.000 1.116 190 N HN 0.199 nan 8.380 nan 0.000 0.573 191 N N -0.150 118.152 118.700 -0.663 0.000 2.192 191 N HA -0.290 4.451 4.740 0.002 0.000 0.188 191 N C 1.633 177.028 175.510 -0.191 0.000 1.013 191 N CA 1.570 54.301 53.050 -0.532 0.000 0.863 191 N CB -0.578 37.999 38.487 0.150 0.000 0.990 191 N HN 0.628 nan 8.380 nan 0.000 0.430 192 A N 0.914 123.704 122.820 -0.050 0.000 1.908 192 A HA -0.175 4.146 4.320 0.002 0.000 0.218 192 A C 2.510 180.082 177.584 -0.021 0.000 1.181 192 A CA 2.057 54.158 52.037 0.108 0.000 0.627 192 A CB -1.128 17.974 19.000 0.170 0.000 0.818 192 A HN 0.522 nan 8.150 nan 0.000 0.445 193 S N -1.420 114.157 115.700 -0.204 0.000 2.383 193 S HA -0.170 4.301 4.470 0.002 0.000 0.229 193 S C 1.913 176.504 174.600 -0.015 0.000 1.030 193 S CA 1.774 59.907 58.200 -0.113 0.000 1.002 193 S CB -0.526 62.584 63.200 -0.150 0.000 0.829 193 S HN 0.625 nan 8.310 nan 0.000 0.467 194 Y N -0.569 119.693 120.300 -0.063 0.000 2.286 194 Y HA 0.146 4.697 4.550 0.002 0.000 0.293 194 Y C 2.030 177.844 175.900 -0.144 0.000 1.124 194 Y CA -0.493 57.495 58.100 -0.187 0.000 1.178 194 Y CB -1.420 36.833 38.460 -0.345 0.000 1.010 194 Y HN 0.331 nan 8.280 nan 0.000 0.536 195 W N 0.994 122.316 121.300 0.036 0.000 2.358 195 W HA -0.122 4.540 4.660 0.002 0.000 0.303 195 W C 2.411 178.932 176.519 0.003 0.000 1.208 195 W CA 1.455 58.821 57.345 0.035 0.000 1.274 195 W CB -0.324 29.177 29.460 0.068 0.000 1.138 195 W HN -0.115 nan 8.180 nan 0.000 0.515 196 R N -0.271 120.342 120.500 0.188 0.000 2.115 196 R HA -0.070 4.271 4.340 0.002 0.000 0.230 196 R C 2.464 178.933 176.300 0.282 0.000 1.111 196 R CA 1.250 57.448 56.100 0.163 0.000 0.976 196 R CB -1.152 29.262 30.300 0.190 0.000 0.870 196 R HN 0.308 nan 8.270 nan 0.000 0.445 197 G N 1.752 110.685 108.800 0.222 0.000 2.421 197 G HA2 -0.357 3.604 3.960 0.002 0.000 0.216 197 G HA3 -0.357 3.604 3.960 0.002 0.000 0.216 197 G C 1.384 176.337 174.900 0.089 0.000 1.171 197 G CA 0.863 46.047 45.100 0.140 0.000 0.775 197 G HN 0.461 nan 8.290 nan 0.000 0.543 198 Q N 0.327 120.160 119.800 0.055 0.000 2.135 198 Q HA -0.142 4.199 4.340 0.002 0.000 0.204 198 Q C 2.254 178.260 176.000 0.011 0.000 0.981 198 Q CA 1.939 57.767 55.803 0.040 0.000 0.856 198 Q CB -0.447 28.325 28.738 0.056 0.000 0.902 198 Q HN 0.643 nan 8.270 nan 0.000 0.425 199 E N 0.310 120.539 120.200 0.049 0.000 2.058 199 E HA -0.235 4.116 4.350 0.002 0.000 0.194 199 E C 1.909 178.492 176.600 -0.029 0.000 0.997 199 E CA 1.301 57.684 56.400 -0.028 0.000 0.801 199 E CB -0.269 29.427 29.700 -0.006 0.000 0.746 199 E HN 0.523 nan 8.360 nan 0.000 0.450 200 A N 0.382 123.242 122.820 0.068 0.000 1.930 200 A HA -0.124 4.197 4.320 0.002 0.000 0.217 200 A C 2.361 180.013 177.584 0.115 0.000 1.175 200 A CA 1.873 53.968 52.037 0.096 0.000 0.627 200 A CB -0.792 18.370 19.000 0.271 0.000 0.815 200 A HN 0.371 nan 8.150 nan 0.000 0.443 201 T N 0.091 114.706 114.554 0.103 0.000 2.668 201 T HA -0.132 4.219 4.350 0.002 0.000 0.262 201 T C 1.864 176.665 174.700 0.168 0.000 1.045 201 T CA 1.577 63.783 62.100 0.176 0.000 1.152 201 T CB -0.349 68.560 68.868 0.068 0.000 0.864 201 T HN 0.364 nan 8.240 nan 0.000 0.419 202 I N 0.958 121.519 120.570 -0.016 0.000 2.252 202 I HA -0.010 4.161 4.170 0.002 0.000 0.245 202 I C 2.024 178.088 176.117 -0.088 0.000 1.102 202 I CA 1.032 62.271 61.300 -0.103 0.000 1.385 202 I CB -0.359 37.349 38.000 -0.485 0.000 1.064 202 I HN 0.232 nan 8.210 nan 0.000 0.414 203 I N 0.208 120.714 120.570 -0.106 0.000 2.315 203 I HA -0.167 4.004 4.170 0.002 0.000 0.248 203 I C 2.466 178.571 176.117 -0.020 0.000 1.117 203 I CA 1.245 62.499 61.300 -0.076 0.000 1.404 203 I CB -1.001 36.939 38.000 -0.100 0.000 1.071 203 I HN 0.357 nan 8.210 nan 0.000 0.419 204 G N 0.392 109.216 108.800 0.040 0.000 2.422 204 G HA2 -0.177 3.784 3.960 0.002 0.000 0.218 204 G HA3 -0.177 3.784 3.960 0.002 0.000 0.218 204 G C 1.712 176.603 174.900 -0.015 0.000 1.146 204 G CA 0.717 45.862 45.100 0.076 0.000 0.769 204 G HN 0.224 nan 8.290 nan 0.000 0.547 205 V N 2.207 122.090 119.914 -0.052 0.000 2.261 205 V HA -0.189 3.932 4.120 0.002 0.000 0.246 205 V C 2.809 178.846 176.094 -0.095 0.000 1.047 205 V CA 1.903 64.096 62.300 -0.179 0.000 1.015 205 V CB -0.467 31.276 31.823 -0.134 0.000 0.642 205 V HN 0.631 nan 8.190 nan 0.000 0.446 206 I N 0.002 120.547 120.570 -0.043 0.000 2.493 206 I HA -0.091 4.080 4.170 0.002 0.000 0.254 206 I C 2.087 178.194 176.117 -0.017 0.000 1.160 206 I CA 1.889 63.178 61.300 -0.019 0.000 1.445 206 I CB -0.520 37.480 38.000 0.001 0.000 1.086 206 I HN 0.398 nan 8.210 nan 0.000 0.433 207 S N -0.255 115.433 115.700 -0.020 0.000 2.556 207 S HA 0.188 4.659 4.470 0.002 0.000 0.216 207 S C 0.856 175.447 174.600 -0.015 0.000 0.970 207 S CA -0.364 57.831 58.200 -0.009 0.000 0.912 207 S CB 0.006 63.204 63.200 -0.003 0.000 0.790 207 S HN 0.381 nan 8.310 nan 0.000 0.504 208 K N 1.715 122.091 120.400 -0.041 0.000 3.162 208 K HA -0.144 4.177 4.320 0.002 0.000 0.268 208 K C -1.117 175.473 176.600 -0.017 0.000 1.062 208 K CA 0.769 57.028 56.287 -0.046 0.000 0.769 208 K CB -2.172 30.311 32.500 -0.028 0.000 1.274 208 K HN 0.668 nan 8.250 nan 0.000 0.478 209 D N 0.585 120.985 120.400 -0.001 0.000 2.462 209 D HA 0.184 4.825 4.640 0.002 0.000 0.249 209 D C 0.556 176.917 176.300 0.102 0.000 1.117 209 D CA -0.425 53.600 54.000 0.041 0.000 0.900 209 D CB 0.612 41.434 40.800 0.037 0.000 1.039 209 D HN 0.034 nan 8.370 nan 0.000 0.516 210 D N 2.010 122.470 120.400 0.100 0.000 2.116 210 D HA -0.188 4.453 4.640 0.002 0.000 0.193 210 D C 1.446 177.883 176.300 0.228 0.000 0.998 210 D CA 0.991 55.101 54.000 0.183 0.000 0.836 210 D CB 0.484 41.363 40.800 0.132 0.000 0.951 210 D HN 0.512 nan 8.370 nan 0.000 0.449 211 E N 0.405 120.697 120.200 0.152 0.000 2.051 211 E HA -0.130 4.221 4.350 0.002 0.000 0.192 211 E C 2.245 178.957 176.600 0.187 0.000 0.991 211 E CA 0.210 56.701 56.400 0.150 0.000 0.799 211 E CB -0.426 29.330 29.700 0.094 0.000 0.748 211 E HN 0.190 nan 8.360 nan 0.000 0.449 212 L N 0.427 121.741 121.223 0.152 0.000 2.042 212 L HA -0.143 4.198 4.340 0.002 0.000 0.210 212 L C 2.287 179.310 176.870 0.256 0.000 1.076 212 L CA 1.514 56.444 54.840 0.150 0.000 0.749 212 L CB -0.849 41.255 42.059 0.075 0.000 0.893 212 L HN 0.112 nan 8.230 nan 0.000 0.432 213 F N 0.058 120.061 119.950 0.087 0.000 2.095 213 F HA -0.314 4.214 4.527 0.002 0.000 0.298 213 F C 2.609 178.475 175.800 0.110 0.000 1.104 213 F CA 1.722 59.767 58.000 0.075 0.000 1.232 213 F CB -0.088 38.940 39.000 0.046 0.000 0.987 213 F HN 0.006 nan 8.300 nan 0.000 0.475 214 R N -0.856 119.701 120.500 0.094 0.000 2.073 214 R HA -0.235 4.106 4.340 0.002 0.000 0.234 214 R C 2.014 178.372 176.300 0.098 0.000 1.134 214 R CA 2.010 58.136 56.100 0.043 0.000 0.952 214 R CB -1.010 29.395 30.300 0.174 0.000 0.850 214 R HN 0.556 nan 8.270 nan 0.000 0.433 215 W N 0.803 122.109 121.300 0.010 0.000 2.321 215 W HA -0.176 4.485 4.660 0.002 0.000 0.306 215 W C 2.086 178.559 176.519 -0.077 0.000 1.217 215 W CA 1.982 59.327 57.345 -0.001 0.000 1.257 215 W CB -0.564 28.904 29.460 0.012 0.000 1.145 215 W HN 0.149 nan 8.180 nan 0.000 0.509 216 G N 0.318 109.239 108.800 0.201 0.000 2.421 216 G HA2 -0.276 3.685 3.960 0.002 0.000 0.216 216 G HA3 -0.276 3.685 3.960 0.002 0.000 0.216 216 G C 1.453 176.202 174.900 -0.252 0.000 1.171 216 G CA 1.310 46.425 45.100 0.025 0.000 0.775 216 G HN 0.319 nan 8.290 nan 0.000 0.543 217 L N 0.945 121.930 121.223 -0.397 0.000 2.079 217 L HA -0.006 4.335 4.340 0.002 0.000 0.210 217 L C 3.153 179.686 176.870 -0.563 0.000 1.081 217 L CA 0.898 55.418 54.840 -0.534 0.000 0.752 217 L CB -0.821 40.848 42.059 -0.649 0.000 0.896 217 L HN 0.309 nan 8.230 nan 0.000 0.433 218 G N 0.206 108.608 108.800 -0.662 0.000 2.469 218 G HA2 -0.246 3.715 3.960 0.002 0.000 0.220 218 G HA3 -0.246 3.715 3.960 0.002 0.000 0.220 218 G C 1.675 176.251 174.900 -0.540 0.000 1.136 218 G CA 0.411 45.032 45.100 -0.799 0.000 0.759 218 G HN 0.212 nan 8.290 nan 0.000 0.562 219 R N -0.487 119.714 120.500 -0.498 0.000 2.115 219 R HA -0.038 4.303 4.340 0.002 0.000 0.230 219 R C 2.110 178.254 176.300 -0.258 0.000 1.111 219 R CA 0.856 56.750 56.100 -0.343 0.000 0.976 219 R CB -1.353 28.785 30.300 -0.269 0.000 0.870 219 R HN 0.576 nan 8.270 nan 0.000 0.445 220 Y N 1.358 121.416 120.300 -0.403 0.000 2.200 220 Y HA -0.193 4.358 4.550 0.002 0.000 0.290 220 Y C 2.245 177.932 175.900 -0.356 0.000 1.137 220 Y CA 1.251 59.106 58.100 -0.409 0.000 1.163 220 Y CB -0.048 38.153 38.460 -0.432 0.000 0.988 220 Y HN -0.235 nan 8.280 nan 0.000 0.518 221 V N 0.777 120.553 119.914 -0.230 0.000 2.255 221 V HA -0.399 3.722 4.120 0.002 0.000 0.247 221 V C 2.405 178.408 176.094 -0.153 0.000 1.051 221 V CA 2.387 64.531 62.300 -0.259 0.000 1.018 221 V CB -0.951 30.659 31.823 -0.354 0.000 0.641 221 V HN 0.501 nan 8.190 nan 0.000 0.445 222 Q N -0.168 119.526 119.800 -0.176 0.000 2.096 222 Q HA -0.309 4.032 4.340 0.002 0.000 0.208 222 Q C 2.241 178.185 176.000 -0.093 0.000 0.993 222 Q CA 2.499 58.246 55.803 -0.094 0.000 0.862 222 Q CB -0.317 28.376 28.738 -0.075 0.000 0.915 222 Q HN 0.650 nan 8.270 nan 0.000 0.416 223 A N 0.614 123.258 122.820 -0.293 0.000 1.877 223 A HA -0.199 4.122 4.320 0.002 0.000 0.216 223 A C 2.039 179.502 177.584 -0.201 0.000 1.186 223 A CA 1.756 53.518 52.037 -0.458 0.000 0.620 223 A CB -0.525 17.766 19.000 -1.181 0.000 0.822 223 A HN 0.445 nan 8.150 nan 0.000 0.443 224 M N -0.373 119.078 119.600 -0.248 0.000 2.267 224 M HA -0.117 4.364 4.480 0.002 0.000 0.263 224 M C 2.008 178.282 176.300 -0.044 0.000 1.063 224 M CA 1.343 56.573 55.300 -0.117 0.000 1.090 224 M CB -1.713 30.910 32.600 0.038 0.000 1.392 224 M HN 0.482 nan 8.290 nan 0.000 0.422 225 G N -0.767 108.029 108.800 -0.007 0.000 3.026 225 G HA2 0.221 4.182 3.960 0.002 0.000 0.208 225 G HA3 0.221 4.182 3.960 0.002 0.000 0.208 225 G C 1.149 176.041 174.900 -0.013 0.000 1.169 225 G CA -0.049 45.050 45.100 -0.001 0.000 0.788 225 G HN 0.435 nan 8.290 nan 0.000 0.533 226 L N 0.819 122.042 121.223 0.000 0.000 3.168 226 L HA 0.433 4.774 4.340 0.002 0.000 0.277 226 L C -0.116 176.737 176.870 -0.029 0.000 1.245 226 L CA -0.193 54.656 54.840 0.015 0.000 1.035 226 L CB 0.598 42.733 42.059 0.126 0.000 1.399 226 L HN 0.051 nan 8.230 nan 0.000 0.580 227 I N 0.830 121.313 120.570 -0.144 0.000 2.304 227 I HA 0.196 4.367 4.170 0.002 0.000 0.291 227 I C 0.013 175.958 176.117 -0.288 0.000 1.018 227 I CA -0.375 60.715 61.300 -0.350 0.000 1.260 227 I CB 0.862 38.607 38.000 -0.425 0.000 1.390 227 I HN 0.207 nan 8.210 nan 0.000 0.475 228 N N 4.770 123.274 118.700 -0.327 0.000 2.317 228 N HA -0.034 4.707 4.740 0.002 0.000 0.245 228 N C 1.176 176.558 175.510 -0.212 0.000 1.294 228 N CA -0.127 52.785 53.050 -0.230 0.000 0.924 228 N CB 0.625 38.992 38.487 -0.201 0.000 1.186 228 N HN 0.612 nan 8.380 nan 0.000 0.495 229 E N 0.285 120.404 120.200 -0.135 0.000 2.171 229 E HA -0.253 4.098 4.350 0.002 0.000 0.197 229 E C 0.418 176.948 176.600 -0.117 0.000 0.997 229 E CA 2.017 58.353 56.400 -0.107 0.000 0.810 229 E CB -0.230 29.430 29.700 -0.067 0.000 0.738 229 E HN 0.644 nan 8.360 nan 0.000 0.467 230 D N -1.058 119.258 120.400 -0.141 0.000 2.340 230 D HA 0.132 4.773 4.640 0.002 0.000 0.220 230 D C 1.405 177.561 176.300 -0.240 0.000 1.039 230 D CA 0.563 54.492 54.000 -0.118 0.000 0.866 230 D CB 0.326 41.104 40.800 -0.037 0.000 0.913 230 D HN 0.410 nan 8.370 nan 0.000 0.523 231 G N 0.011 108.589 108.800 -0.371 0.000 2.176 231 G HA2 -0.263 3.698 3.960 0.002 0.000 0.232 231 G HA3 -0.263 3.698 3.960 0.002 0.000 0.232 231 G C 0.365 174.795 174.900 -0.783 0.000 0.986 231 G CA 0.218 45.048 45.100 -0.451 0.000 0.643 231 G HN 0.792 nan 8.290 nan 0.000 0.522 232 S N 0.080 115.139 115.700 -1.068 0.000 2.580 232 S HA 0.711 5.182 4.470 0.002 0.000 0.274 232 S C 0.039 174.189 174.600 -0.749 0.000 1.329 232 S CA -0.648 56.859 58.200 -1.154 0.000 1.036 232 S CB 1.111 63.440 63.200 -1.452 0.000 0.919 232 S HN 0.369 nan 8.310 nan 0.000 0.515 233 F N 1.643 121.397 119.950 -0.326 0.000 2.412 233 F HA 0.256 4.784 4.527 0.002 0.000 0.348 233 F C 1.669 177.317 175.800 -0.254 0.000 1.102 233 F CA -0.576 57.299 58.000 -0.208 0.000 1.196 233 F CB 0.804 39.778 39.000 -0.044 0.000 1.144 233 F HN 0.408 nan 8.300 nan 0.000 0.541 234 V N 2.368 122.228 119.914 -0.091 0.000 2.255 234 V HA -0.332 3.789 4.120 0.002 0.000 0.247 234 V C 1.838 177.793 176.094 -0.232 0.000 1.051 234 V CA 2.195 64.336 62.300 -0.265 0.000 1.018 234 V CB -0.789 30.802 31.823 -0.385 0.000 0.641 234 V HN 0.819 nan 8.190 nan 0.000 0.445 235 H N -0.656 118.436 119.070 0.036 0.000 2.547 235 H HA -0.013 4.544 4.556 0.002 0.000 0.272 235 H C 2.076 177.405 175.328 0.001 0.000 0.989 235 H CA 0.797 56.850 56.048 0.007 0.000 1.214 235 H CB 0.222 29.981 29.762 -0.005 0.000 1.389 235 H HN 0.390 nan 8.280 nan 0.000 0.577 236 E N 0.086 120.369 120.200 0.138 0.000 2.299 236 E HA -0.017 4.334 4.350 0.002 0.000 0.193 236 E C 1.294 177.955 176.600 0.102 0.000 0.998 236 E CA 0.334 56.826 56.400 0.154 0.000 0.851 236 E CB 0.136 29.994 29.700 0.264 0.000 0.795 236 E HN 0.466 nan 8.360 nan 0.000 0.492 237 M N 0.910 120.496 119.600 -0.023 0.000 2.691 237 M HA 0.013 4.494 4.480 0.002 0.000 0.227 237 M C 1.186 177.466 176.300 -0.034 0.000 1.120 237 M CA 0.778 56.013 55.300 -0.108 0.000 1.034 237 M CB -0.888 31.420 32.600 -0.486 0.000 1.675 237 M HN 0.013 nan 8.290 nan 0.000 0.514 238 T N -3.745 110.802 114.554 -0.012 0.000 3.129 238 T HA 0.223 4.574 4.350 0.002 0.000 0.267 238 T C 1.071 175.737 174.700 -0.057 0.000 1.018 238 T CA -0.323 61.747 62.100 -0.049 0.000 0.903 238 T CB 0.244 69.120 68.868 0.012 0.000 1.067 238 T HN 0.082 nan 8.240 nan 0.000 0.549 239 R N 1.395 121.900 120.500 0.008 0.000 2.480 239 R HA 0.270 4.611 4.340 0.002 0.000 0.277 239 R C 0.557 176.880 176.300 0.038 0.000 1.008 239 R CA -0.266 55.879 56.100 0.074 0.000 1.090 239 R CB -1.029 29.387 30.300 0.193 0.000 1.234 239 R HN 0.614 nan 8.270 nan 0.000 0.549 240 H N 0.903 119.859 119.070 -0.190 0.000 1.452 240 H HA -0.248 4.309 4.556 0.002 0.000 0.090 240 H C 1.256 176.556 175.328 -0.045 0.000 0.648 240 H CA 1.815 57.732 56.048 -0.218 0.000 1.901 240 H CB -0.759 28.618 29.762 -0.643 0.000 2.257 240 H HN 0.313 nan 8.280 nan 0.000 0.961 241 E N 2.145 122.427 120.200 0.136 0.000 2.418 241 E HA -0.107 4.244 4.350 0.002 0.000 0.197 241 E C 1.100 177.790 176.600 0.150 0.000 1.026 241 E CA 0.991 57.473 56.400 0.137 0.000 0.862 241 E CB -0.038 29.743 29.700 0.135 0.000 0.799 241 E HN 0.404 nan 8.360 nan 0.000 0.518 242 Q N 0.415 120.320 119.800 0.175 0.000 2.280 242 Q HA 0.252 4.593 4.340 0.002 0.000 0.201 242 Q C 1.516 177.715 176.000 0.331 0.000 0.890 242 Q CA 0.060 55.985 55.803 0.202 0.000 0.947 242 Q CB 0.571 29.465 28.738 0.260 0.000 1.081 242 Q HN 0.186 nan 8.270 nan 0.000 0.502 243 S N 0.997 116.862 115.700 0.276 0.000 2.348 243 S HA -0.118 4.353 4.470 0.002 0.000 0.221 243 S C 1.720 176.517 174.600 0.328 0.000 1.033 243 S CA 0.842 59.212 58.200 0.282 0.000 1.010 243 S CB -0.068 63.242 63.200 0.184 0.000 0.891 243 S HN 0.328 nan 8.310 nan 0.000 0.442 244 L N 1.402 122.814 121.223 0.314 0.000 2.046 244 L HA -0.072 4.269 4.340 0.002 0.000 0.208 244 L C 2.025 179.178 176.870 0.472 0.000 1.077 244 L CA 2.087 57.140 54.840 0.354 0.000 0.747 244 L CB -1.027 41.202 42.059 0.284 0.000 0.896 244 L HN 0.385 nan 8.230 nan 0.000 0.432 245 H N -1.603 117.650 119.070 0.305 0.000 2.319 245 H HA -0.267 4.290 4.556 0.002 0.000 0.297 245 H C 1.831 177.226 175.328 0.112 0.000 1.097 245 H CA 2.636 58.750 56.048 0.110 0.000 1.285 245 H CB -0.338 29.313 29.762 -0.185 0.000 1.368 245 H HN 0.523 nan 8.280 nan 0.000 0.495 246 Y N -0.737 119.743 120.300 0.300 0.000 2.475 246 Y HA -0.107 4.444 4.550 0.001 0.000 0.289 246 Y C 2.688 178.747 175.900 0.265 0.000 1.121 246 Y CA 0.600 58.859 58.100 0.265 0.000 1.257 246 Y CB 0.202 38.812 38.460 0.249 0.000 1.026 246 Y HN 0.339 nan 8.280 nan 0.000 0.555 247 Q N 1.132 121.185 119.800 0.422 0.000 2.050 247 Q HA -0.224 4.117 4.340 0.002 0.000 0.202 247 Q C 2.019 178.212 176.000 0.321 0.000 0.980 247 Q CA 2.045 58.099 55.803 0.419 0.000 0.840 247 Q CB -0.484 28.519 28.738 0.442 0.000 0.898 247 Q HN 0.354 nan 8.270 nan 0.000 0.424 248 N N -0.946 117.947 118.700 0.322 0.000 2.120 248 N HA -0.222 4.519 4.740 0.002 0.000 0.188 248 N C 1.815 177.400 175.510 0.124 0.000 1.024 248 N CA 1.402 54.606 53.050 0.256 0.000 0.852 248 N CB -0.346 38.436 38.487 0.491 0.000 1.003 248 N HN 0.480 nan 8.380 nan 0.000 0.424 249 Y N 1.315 121.621 120.300 0.009 0.000 2.165 249 Y HA -0.243 4.308 4.550 0.002 0.000 0.286 249 Y C 2.546 178.500 175.900 0.089 0.000 1.155 249 Y CA 1.726 59.889 58.100 0.105 0.000 1.164 249 Y CB -0.245 38.350 38.460 0.225 0.000 0.978 249 Y HN 0.200 nan 8.280 nan 0.000 0.513 250 A N -0.065 122.819 122.820 0.106 0.000 1.940 250 A HA -0.256 4.065 4.320 0.002 0.000 0.219 250 A C 2.077 179.431 177.584 -0.384 0.000 1.176 250 A CA 1.918 53.857 52.037 -0.163 0.000 0.631 250 A CB -0.621 18.158 19.000 -0.368 0.000 0.814 250 A HN 0.485 nan 8.150 nan 0.000 0.446 251 M N -0.601 118.747 119.600 -0.419 0.000 2.279 251 M HA -0.048 4.433 4.480 0.002 0.000 0.264 251 M C 2.035 178.027 176.300 -0.514 0.000 1.062 251 M CA 1.021 55.927 55.300 -0.656 0.000 1.099 251 M CB -1.398 30.292 32.600 -1.517 0.000 1.394 251 M HN 0.412 nan 8.290 nan 0.000 0.426 252 L N 0.259 121.215 121.223 -0.445 0.000 1.961 252 L HA -0.161 4.180 4.340 0.002 0.000 0.210 252 L C -0.230 176.326 176.870 -0.524 0.000 1.072 252 L CA 1.602 56.253 54.840 -0.315 0.000 0.749 252 L CB -2.201 39.697 42.059 -0.269 0.000 0.889 252 L HN 0.167 nan 8.230 nan 0.000 0.432 253 P HA -0.126 nan 4.420 nan 0.000 0.220 253 P C 1.970 179.050 177.300 -0.367 0.000 1.152 253 P CA 1.305 63.969 63.100 -0.726 0.000 0.812 253 P CB 0.093 31.178 31.700 -1.025 0.000 0.792 254 L N -0.476 120.536 121.223 -0.352 0.000 2.012 254 L HA -0.160 4.181 4.340 0.002 0.000 0.210 254 L C 2.558 179.386 176.870 -0.071 0.000 1.073 254 L CA 2.093 56.819 54.840 -0.190 0.000 0.748 254 L CB -1.718 40.150 42.059 -0.319 0.000 0.891 254 L HN 0.025 nan 8.230 nan 0.000 0.431 255 T N -0.421 114.095 114.554 -0.064 0.000 2.684 255 T HA -0.208 4.143 4.350 0.002 0.000 0.267 255 T C 1.896 176.547 174.700 -0.082 0.000 1.036 255 T CA 1.370 63.499 62.100 0.049 0.000 1.148 255 T CB -0.113 68.904 68.868 0.248 0.000 0.863 255 T HN 0.145 nan 8.240 nan 0.000 0.436 256 M N 0.305 119.811 119.600 -0.156 0.000 2.319 256 M HA 0.150 4.631 4.480 0.002 0.000 0.265 256 M C 2.199 178.447 176.300 -0.086 0.000 1.068 256 M CA 0.920 56.106 55.300 -0.190 0.000 1.118 256 M CB -1.189 31.302 32.600 -0.182 0.000 1.395 256 M HN 0.297 nan 8.290 nan 0.000 0.435 257 I N 0.151 120.650 120.570 -0.119 0.000 2.202 257 I HA -0.228 3.943 4.170 0.002 0.000 0.242 257 I C 2.621 178.566 176.117 -0.288 0.000 1.091 257 I CA 1.134 62.340 61.300 -0.157 0.000 1.368 257 I CB -0.622 37.275 38.000 -0.173 0.000 1.058 257 I HN 0.205 nan 8.210 nan 0.000 0.410 258 A N 0.561 123.116 122.820 -0.443 0.000 1.883 258 A HA -0.214 4.107 4.320 0.002 0.000 0.217 258 A C 2.259 179.666 177.584 -0.295 0.000 1.186 258 A CA 1.643 53.291 52.037 -0.648 0.000 0.624 258 A CB -0.502 17.765 19.000 -1.223 0.000 0.822 258 A HN 0.352 nan 8.150 nan 0.000 0.444 259 E N -0.365 119.761 120.200 -0.123 0.000 2.051 259 E HA -0.136 4.215 4.350 0.002 0.000 0.192 259 E C 2.193 178.821 176.600 0.047 0.000 0.991 259 E CA 1.794 58.210 56.400 0.026 0.000 0.799 259 E CB -0.964 28.719 29.700 -0.028 0.000 0.748 259 E HN 0.620 nan 8.360 nan 0.000 0.449 260 T N 1.426 116.014 114.554 0.057 0.000 2.746 260 T HA -0.114 4.237 4.350 0.002 0.000 0.267 260 T C 1.970 176.739 174.700 0.114 0.000 1.039 260 T CA 1.595 63.779 62.100 0.140 0.000 1.142 260 T CB -0.233 68.749 68.868 0.191 0.000 0.866 260 T HN 0.284 nan 8.240 nan 0.000 0.444 261 A N 1.814 124.655 122.820 0.035 0.000 1.969 261 A HA -0.073 4.248 4.320 0.002 0.000 0.218 261 A C 2.564 180.165 177.584 0.028 0.000 1.169 261 A CA 1.959 54.018 52.037 0.037 0.000 0.635 261 A CB -0.862 18.012 19.000 -0.209 0.000 0.810 261 A HN 0.593 nan 8.150 nan 0.000 0.445 262 S N -0.140 115.563 115.700 0.005 0.000 2.419 262 S HA -0.145 4.326 4.470 0.002 0.000 0.233 262 S C 1.759 176.393 174.600 0.056 0.000 1.016 262 S CA 1.125 59.351 58.200 0.043 0.000 0.974 262 S CB -0.439 62.811 63.200 0.083 0.000 0.786 262 S HN 0.609 nan 8.310 nan 0.000 0.492 263 R N 0.338 120.875 120.500 0.062 0.000 2.313 263 R HA 0.214 4.555 4.340 0.002 0.000 0.199 263 R C 0.994 177.320 176.300 0.043 0.000 0.958 263 R CA 0.351 56.482 56.100 0.051 0.000 1.047 263 R CB 0.008 30.341 30.300 0.056 0.000 0.955 263 R HN 0.502 nan 8.270 nan 0.000 0.481 264 Q N -0.482 119.354 119.800 0.061 0.000 2.198 264 Q HA 0.159 4.500 4.340 0.002 0.000 0.209 264 Q C 0.564 176.611 176.000 0.079 0.000 0.848 264 Q CA 0.200 56.034 55.803 0.052 0.000 0.974 264 Q CB 1.579 30.348 28.738 0.052 0.000 1.115 264 Q HN 0.445 nan 8.270 nan 0.000 0.494 265 G N 1.557 110.399 108.800 0.071 0.000 2.149 265 G HA2 -0.254 3.707 3.960 0.002 0.000 0.235 265 G HA3 -0.254 3.707 3.960 0.002 0.000 0.235 265 G C -0.045 174.908 174.900 0.087 0.000 1.018 265 G CA -0.035 45.109 45.100 0.073 0.000 0.728 265 G HN 0.315 nan 8.290 nan 0.000 0.508 266 I N 0.066 120.677 120.570 0.069 0.000 2.530 266 I HA 0.448 4.619 4.170 0.002 0.000 0.297 266 I C -0.586 175.533 176.117 0.002 0.000 1.011 266 I CA -0.864 60.458 61.300 0.037 0.000 1.107 266 I CB 2.000 39.961 38.000 -0.065 0.000 1.285 266 I HN 0.029 nan 8.210 nan 0.000 0.436 267 D N 6.030 126.459 120.400 0.048 0.000 2.479 267 D HA 0.279 4.920 4.640 0.002 0.000 0.247 267 D C 0.701 177.015 176.300 0.023 0.000 1.119 267 D CA -0.137 53.911 54.000 0.080 0.000 0.922 267 D CB 0.752 41.653 40.800 0.168 0.000 1.014 267 D HN 0.433 nan 8.370 nan 0.000 0.510 268 L N 2.168 123.244 121.223 -0.244 0.000 2.141 268 L HA -0.150 4.191 4.340 0.002 0.000 0.209 268 L C 1.534 178.288 176.870 -0.192 0.000 1.094 268 L CA 0.775 55.319 54.840 -0.494 0.000 0.763 268 L CB -0.284 41.029 42.059 -1.244 0.000 0.908 268 L HN 0.469 nan 8.230 nan 0.000 0.437 269 Y N -0.261 120.042 120.300 0.006 0.000 2.315 269 Y HA -0.278 4.273 4.550 0.002 0.000 0.288 269 Y C 2.506 178.524 175.900 0.196 0.000 1.154 269 Y CA 0.966 59.160 58.100 0.156 0.000 1.229 269 Y CB -0.275 38.410 38.460 0.375 0.000 0.980 269 Y HN 0.190 nan 8.280 nan 0.000 0.540 270 A N -1.414 121.619 122.820 0.356 0.000 2.178 270 A HA -0.076 4.245 4.320 0.002 0.000 0.211 270 A C 0.289 178.020 177.584 0.244 0.000 1.157 270 A CA -0.284 51.922 52.037 0.281 0.000 0.780 270 A CB -0.874 18.270 19.000 0.239 0.000 0.828 270 A HN 0.412 nan 8.150 nan 0.000 0.476 271 Y N 3.157 123.579 120.300 0.203 0.000 2.745 271 Y HA 0.173 4.724 4.550 0.002 0.000 0.335 271 Y C 0.576 176.575 175.900 0.165 0.000 1.212 271 Y CA 0.098 58.331 58.100 0.221 0.000 1.535 271 Y CB 0.222 38.876 38.460 0.323 0.000 1.220 271 Y HN 0.340 nan 8.280 nan 0.000 0.531 272 K N 4.696 124.784 120.400 -0.519 0.000 2.350 272 K HA 0.580 4.901 4.320 0.002 0.000 0.241 272 K C -1.145 175.121 176.600 -0.557 0.000 0.994 272 K CA -1.117 54.953 56.287 -0.361 0.000 0.839 272 K CB 2.201 34.604 32.500 -0.163 0.000 1.244 272 K HN 0.399 nan 8.250 nan 0.000 0.443 273 E N 1.545 121.580 120.200 -0.274 0.000 2.255 273 E HA 0.183 4.535 4.350 0.002 0.000 0.256 273 E C -1.047 175.481 176.600 -0.120 0.000 0.887 273 E CA -0.392 55.900 56.400 -0.180 0.000 0.782 273 E CB 1.015 30.676 29.700 -0.064 0.000 1.214 273 E HN 0.810 nan 8.360 nan 0.000 0.417 274 N N 1.882 120.519 118.700 -0.105 0.000 2.754 274 N HA -0.270 4.471 4.740 0.002 0.000 0.248 274 N C 0.714 176.176 175.510 -0.080 0.000 1.093 274 N CA 0.190 53.193 53.050 -0.079 0.000 0.699 274 N CB -0.872 37.575 38.487 -0.067 0.000 1.016 274 N HN 0.830 nan 8.380 nan 0.000 0.552 275 G N -0.220 108.527 108.800 -0.088 0.000 2.153 275 G HA2 -0.381 3.580 3.960 0.002 0.000 0.252 275 G HA3 -0.381 3.580 3.960 0.002 0.000 0.252 275 G C -0.073 174.782 174.900 -0.075 0.000 0.994 275 G CA 0.700 45.757 45.100 -0.072 0.000 0.698 275 G HN 0.556 nan 8.290 nan 0.000 0.521 276 R N 0.488 120.932 120.500 -0.093 0.000 2.562 276 R HA 0.677 5.018 4.340 0.002 0.000 0.298 276 R C -0.555 175.682 176.300 -0.105 0.000 0.961 276 R CA -0.199 55.837 56.100 -0.106 0.000 0.881 276 R CB 1.812 32.034 30.300 -0.130 0.000 1.159 276 R HN 0.422 nan 8.270 nan 0.000 0.450 277 D N 0.387 120.728 120.400 -0.098 0.000 2.759 277 D HA 0.101 4.742 4.640 0.002 0.000 0.321 277 D C 0.778 176.989 176.300 -0.147 0.000 1.267 277 D CA -0.909 53.040 54.000 -0.085 0.000 0.933 277 D CB 0.361 41.166 40.800 0.007 0.000 1.431 277 D HN 0.219 nan 8.370 nan 0.000 0.504 278 I N 0.381 120.850 120.570 -0.168 0.000 2.236 278 I HA -0.269 3.902 4.170 0.002 0.000 0.249 278 I C 1.665 177.637 176.117 -0.242 0.000 1.102 278 I CA 1.789 62.968 61.300 -0.202 0.000 1.365 278 I CB -0.898 37.052 38.000 -0.083 0.000 1.051 278 I HN 0.429 nan 8.210 nan 0.000 0.420 279 H N -0.085 118.945 119.070 -0.067 0.000 2.357 279 H HA -0.026 4.531 4.556 0.002 0.000 0.301 279 H C 2.373 177.603 175.328 -0.165 0.000 1.082 279 H CA 1.512 57.478 56.048 -0.136 0.000 1.342 279 H CB -0.432 29.233 29.762 -0.162 0.000 1.389 279 H HN 0.310 nan 8.280 nan 0.000 0.511 280 S N 1.181 116.854 115.700 -0.046 0.000 2.359 280 S HA -0.169 4.302 4.470 0.002 0.000 0.224 280 S C 2.516 177.018 174.600 -0.164 0.000 1.035 280 S CA 1.073 59.209 58.200 -0.107 0.000 1.018 280 S CB -0.414 62.700 63.200 -0.143 0.000 0.876 280 S HN 0.551 nan 8.310 nan 0.000 0.448 281 A N 1.860 124.526 122.820 -0.256 0.000 1.933 281 A HA -0.100 4.221 4.320 0.002 0.000 0.218 281 A C 2.144 179.614 177.584 -0.191 0.000 1.175 281 A CA 1.568 53.413 52.037 -0.319 0.000 0.628 281 A CB -0.572 18.139 19.000 -0.482 0.000 0.814 281 A HN 0.454 nan 8.150 nan 0.000 0.444 282 R N -0.442 119.922 120.500 -0.228 0.000 2.075 282 R HA -0.155 4.186 4.340 0.002 0.000 0.232 282 R C 1.957 177.965 176.300 -0.487 0.000 1.126 282 R CA 1.809 57.702 56.100 -0.345 0.000 0.963 282 R CB -0.191 29.915 30.300 -0.323 0.000 0.858 282 R HN 0.352 nan 8.270 nan 0.000 0.435 283 K N -0.135 120.093 120.400 -0.287 0.000 2.057 283 K HA -0.145 4.176 4.320 0.002 0.000 0.207 283 K C 1.651 178.209 176.600 -0.069 0.000 1.049 283 K CA 1.545 57.720 56.287 -0.186 0.000 0.931 283 K CB -0.452 32.004 32.500 -0.072 0.000 0.714 283 K HN 0.122 nan 8.250 nan 0.000 0.440 284 F N 0.551 120.405 119.950 -0.161 0.000 2.095 284 F HA -0.247 4.281 4.527 0.002 0.000 0.298 284 F C 1.816 177.588 175.800 -0.046 0.000 1.104 284 F CA 1.241 59.181 58.000 -0.099 0.000 1.232 284 F CB -0.454 38.464 39.000 -0.137 0.000 0.987 284 F HN -0.226 nan 8.300 nan 0.000 0.475 285 V N 0.366 120.251 119.914 -0.049 0.000 2.255 285 V HA -0.363 3.758 4.120 0.002 0.000 0.247 285 V C 2.446 178.563 176.094 0.038 0.000 1.051 285 V CA 2.306 64.600 62.300 -0.009 0.000 1.018 285 V CB -0.966 30.992 31.823 0.225 0.000 0.641 285 V HN 0.389 nan 8.190 nan 0.000 0.445 286 F N 0.068 119.981 119.950 -0.061 0.000 2.126 286 F HA -0.227 4.301 4.527 0.002 0.000 0.299 286 F C 2.518 178.201 175.800 -0.195 0.000 1.096 286 F CA 0.829 58.758 58.000 -0.119 0.000 1.255 286 F CB -0.401 38.542 39.000 -0.094 0.000 0.997 286 F HN 0.205 nan 8.300 nan 0.000 0.479 287 A N 0.238 123.050 122.820 -0.013 0.000 1.873 287 A HA -0.052 4.269 4.320 0.002 0.000 0.215 287 A C 2.294 179.743 177.584 -0.225 0.000 1.186 287 A CA 1.460 53.429 52.037 -0.113 0.000 0.616 287 A CB -1.082 17.853 19.000 -0.109 0.000 0.823 287 A HN 0.298 nan 8.150 nan 0.000 0.442 288 A N -0.779 121.783 122.820 -0.430 0.000 2.067 288 A HA 0.114 4.435 4.320 0.002 0.000 0.219 288 A C 2.070 179.479 177.584 -0.292 0.000 1.158 288 A CA 1.511 53.285 52.037 -0.438 0.000 0.661 288 A CB -0.570 17.990 19.000 -0.733 0.000 0.801 288 A HN 0.345 nan 8.150 nan 0.000 0.452 289 V N -0.441 119.291 119.914 -0.304 0.000 2.719 289 V HA -0.155 3.966 4.120 0.002 0.000 0.252 289 V C 2.354 178.336 176.094 -0.187 0.000 1.065 289 V CA 2.039 64.149 62.300 -0.317 0.000 1.086 289 V CB -0.412 31.143 31.823 -0.447 0.000 0.700 289 V HN 0.527 nan 8.190 nan 0.000 0.467 290 K N 0.195 120.498 120.400 -0.161 0.000 2.076 290 K HA -0.037 4.284 4.320 0.002 0.000 0.204 290 K C 0.875 177.422 176.600 -0.088 0.000 1.051 290 K CA 0.942 57.159 56.287 -0.116 0.000 0.949 290 K CB 0.068 32.505 32.500 -0.105 0.000 0.726 290 K HN 0.338 nan 8.250 nan 0.000 0.443 291 N N -0.070 118.571 118.700 -0.099 0.000 2.664 291 N HA 0.129 4.870 4.740 0.002 0.000 0.257 291 N C -2.421 173.045 175.510 -0.074 0.000 1.108 291 N CA -2.098 50.910 53.050 -0.070 0.000 0.822 291 N CB 1.512 39.968 38.487 -0.053 0.000 1.199 291 N HN -0.176 nan 8.380 nan 0.000 0.529 292 P HA -0.013 nan 4.420 nan 0.000 0.230 292 P C 0.156 177.456 177.300 -0.000 0.000 1.158 292 P CA 0.605 63.685 63.100 -0.033 0.000 0.769 292 P CB 0.598 32.293 31.700 -0.008 0.000 0.807 293 D N -0.010 120.387 120.400 -0.004 0.000 2.263 293 D HA -0.064 4.577 4.640 0.002 0.000 0.208 293 D C 2.040 178.354 176.300 0.024 0.000 0.971 293 D CA 0.573 54.578 54.000 0.009 0.000 0.867 293 D CB -0.433 40.366 40.800 -0.000 0.000 0.929 293 D HN 0.218 nan 8.370 nan 0.000 0.492 294 L N 0.418 121.656 121.223 0.025 0.000 2.127 294 L HA -0.159 4.182 4.340 0.002 0.000 0.211 294 L C 2.120 179.112 176.870 0.204 0.000 1.089 294 L CA 0.725 55.622 54.840 0.095 0.000 0.757 294 L CB -0.348 41.735 42.059 0.040 0.000 0.899 294 L HN 0.118 nan 8.230 nan 0.000 0.434 295 I N -0.331 120.344 120.570 0.177 0.000 2.500 295 I HA -0.170 4.001 4.170 0.002 0.000 0.252 295 I C 2.387 178.608 176.117 0.173 0.000 1.142 295 I CA 0.819 62.286 61.300 0.278 0.000 1.451 295 I CB -0.843 37.278 38.000 0.202 0.000 1.093 295 I HN 0.274 nan 8.210 nan 0.000 0.430 296 K N 1.434 121.877 120.400 0.072 0.000 2.144 296 K HA -0.281 4.040 4.320 0.002 0.000 0.209 296 K C 1.981 178.551 176.600 -0.050 0.000 1.047 296 K CA 1.619 57.916 56.287 0.017 0.000 0.927 296 K CB -0.415 32.085 32.500 0.000 0.000 0.716 296 K HN 0.306 nan 8.250 nan 0.000 0.454 297 K N -0.007 120.307 120.400 -0.143 0.000 2.218 297 K HA -0.200 4.121 4.320 0.002 0.000 0.205 297 K C 1.302 177.582 176.600 -0.532 0.000 1.046 297 K CA 1.619 57.674 56.287 -0.387 0.000 0.933 297 K CB 0.017 32.168 32.500 -0.581 0.000 0.728 297 K HN 0.279 nan 8.250 nan 0.000 0.454 298 Y N -1.732 118.574 120.300 0.009 0.000 2.589 298 Y HA 0.389 4.940 4.550 0.002 0.000 0.271 298 Y C 0.300 176.169 175.900 -0.051 0.000 1.107 298 Y CA -0.350 57.740 58.100 -0.016 0.000 1.273 298 Y CB 1.133 39.600 38.460 0.012 0.000 1.266 298 Y HN 0.034 nan 8.280 nan 0.000 0.504 299 A N -0.274 122.608 122.820 0.104 0.000 2.517 299 A HA 0.505 4.826 4.320 0.002 0.000 0.297 299 A C 0.242 177.845 177.584 0.031 0.000 1.050 299 A CA -0.088 51.960 52.037 0.019 0.000 0.694 299 A CB 0.712 19.723 19.000 0.017 0.000 1.277 299 A HN 0.124 nan 8.150 nan 0.000 0.400 300 S N 0.645 116.357 115.700 0.020 0.000 2.503 300 S HA 0.136 4.607 4.470 0.002 0.000 0.215 300 S C 0.301 174.932 174.600 0.052 0.000 1.003 300 S CA 0.239 58.459 58.200 0.033 0.000 0.910 300 S CB -0.231 62.986 63.200 0.028 0.000 0.790 300 S HN 0.698 nan 8.310 nan 0.000 0.514 301 E N 3.195 123.436 120.200 0.069 0.000 2.398 301 E HA 0.322 4.673 4.350 0.002 0.000 0.263 301 E C -2.700 173.947 176.600 0.079 0.000 1.046 301 E CA -1.704 54.746 56.400 0.083 0.000 0.908 301 E CB -0.157 29.611 29.700 0.113 0.000 0.963 301 E HN 0.213 nan 8.360 nan 0.000 0.431 302 P HA -0.043 nan 4.420 nan 0.000 0.263 302 P C -0.838 176.517 177.300 0.091 0.000 1.195 302 P CA 0.091 63.235 63.100 0.073 0.000 0.762 302 P CB 0.474 32.213 31.700 0.064 0.000 0.799 303 Q N 2.145 122.006 119.800 0.101 0.000 2.314 303 Q HA 0.078 4.419 4.340 0.002 0.000 0.258 303 Q C 0.062 176.146 176.000 0.140 0.000 0.954 303 Q CA 0.131 56.013 55.803 0.132 0.000 0.890 303 Q CB 0.430 29.258 28.738 0.150 0.000 1.210 303 Q HN 0.402 nan 8.270 nan 0.000 0.410 304 D N 1.861 122.345 120.400 0.140 0.000 2.342 304 D HA -0.007 4.635 4.640 0.002 0.000 0.260 304 D C 0.104 176.531 176.300 0.212 0.000 1.278 304 D CA 0.116 54.188 54.000 0.121 0.000 0.910 304 D CB 0.457 41.282 40.800 0.042 0.000 1.079 304 D HN 0.480 nan 8.370 nan 0.000 0.496 305 T N 0.850 115.549 114.554 0.241 0.000 3.258 305 T HA 0.118 4.469 4.350 0.002 0.000 0.259 305 T C 1.459 176.320 174.700 0.268 0.000 0.963 305 T CA -0.653 61.715 62.100 0.446 0.000 0.919 305 T CB -0.142 68.989 68.868 0.438 0.000 1.110 305 T HN 0.479 nan 8.240 nan 0.000 0.550 306 R N 0.638 121.197 120.500 0.098 0.000 2.148 306 R HA 0.145 4.486 4.340 0.002 0.000 0.227 306 R C 2.144 178.392 176.300 -0.088 0.000 1.103 306 R CA 1.208 57.311 56.100 0.005 0.000 0.983 306 R CB -0.718 29.561 30.300 -0.035 0.000 0.874 306 R HN 0.387 nan 8.270 nan 0.000 0.451 307 A N 1.162 123.838 122.820 -0.240 0.000 2.067 307 A HA 0.064 4.385 4.320 0.002 0.000 0.217 307 A C 0.425 177.662 177.584 -0.579 0.000 1.156 307 A CA 0.231 51.995 52.037 -0.455 0.000 0.683 307 A CB -0.233 18.384 19.000 -0.638 0.000 0.808 307 A HN 0.312 nan 8.150 nan 0.000 0.455 308 F N 0.763 120.728 119.950 0.026 0.000 2.640 308 F HA 0.453 4.981 4.527 0.002 0.000 0.354 308 F C 0.390 175.901 175.800 -0.481 0.000 1.213 308 F CA 0.071 58.018 58.000 -0.088 0.000 1.314 308 F CB -0.179 38.992 39.000 0.285 0.000 1.679 308 F HN 0.003 nan 8.300 nan 0.000 0.622 309 K N 1.484 121.559 120.400 -0.541 0.000 2.501 309 K HA 0.485 4.806 4.320 0.002 0.000 0.252 309 K C -2.991 173.304 176.600 -0.508 0.000 0.934 309 K CA -2.290 53.718 56.287 -0.464 0.000 0.797 309 K CB 2.186 34.573 32.500 -0.189 0.000 1.270 309 K HN -0.120 nan 8.250 nan 0.000 0.431 310 P HA 0.058 nan 4.420 nan 0.000 0.265 310 P C 0.294 177.503 177.300 -0.151 0.000 1.193 310 P CA 0.899 63.861 63.100 -0.229 0.000 0.765 310 P CB 0.754 32.402 31.700 -0.087 0.000 0.823 311 G N 1.886 110.616 108.800 -0.116 0.000 2.199 311 G HA2 -0.223 3.738 3.960 0.002 0.000 0.254 311 G HA3 -0.223 3.738 3.960 0.002 0.000 0.254 311 G C 0.320 175.185 174.900 -0.058 0.000 0.982 311 G CA -0.462 44.597 45.100 -0.069 0.000 0.632 311 G HN 0.500 nan 8.290 nan 0.000 0.529 312 R N 1.097 121.537 120.500 -0.101 0.000 2.489 312 R HA 0.353 4.694 4.340 0.002 0.000 0.287 312 R C 1.862 178.146 176.300 -0.027 0.000 1.053 312 R CA 0.496 56.551 56.100 -0.075 0.000 1.036 312 R CB 0.501 30.722 30.300 -0.132 0.000 0.966 312 R HN 0.348 nan 8.270 nan 0.000 0.432 313 G N 2.989 111.795 108.800 0.010 0.000 2.503 313 G HA2 -0.316 3.645 3.960 0.002 0.000 0.221 313 G HA3 -0.316 3.645 3.960 0.002 0.000 0.221 313 G C 0.636 175.579 174.900 0.071 0.000 1.131 313 G CA 0.999 46.119 45.100 0.035 0.000 0.756 313 G HN 0.620 nan 8.290 nan 0.000 0.572 314 D N 0.159 120.601 120.400 0.071 0.000 2.311 314 D HA -0.058 4.583 4.640 0.002 0.000 0.212 314 D C 1.984 178.412 176.300 0.214 0.000 0.972 314 D CA 0.450 54.535 54.000 0.142 0.000 0.887 314 D CB -0.084 40.724 40.800 0.013 0.000 0.915 314 D HN 0.367 nan 8.370 nan 0.000 0.497 315 L N 0.033 121.307 121.223 0.085 0.000 2.653 315 L HA 0.160 4.501 4.340 0.002 0.000 0.231 315 L C 1.564 178.371 176.870 -0.105 0.000 1.153 315 L CA -0.193 54.644 54.840 -0.005 0.000 0.933 315 L CB -0.110 41.935 42.059 -0.024 0.000 1.175 315 L HN -0.054 nan 8.230 nan 0.000 0.473 316 N N 1.476 120.209 118.700 0.055 0.000 2.149 316 N HA -0.220 4.521 4.740 0.002 0.000 0.188 316 N C 1.898 177.512 175.510 0.174 0.000 1.019 316 N CA 1.557 54.653 53.050 0.076 0.000 0.857 316 N CB -0.058 38.513 38.487 0.140 0.000 0.997 316 N HN 0.531 nan 8.380 nan 0.000 0.426 317 W N 0.379 121.824 121.300 0.242 0.000 2.341 317 W HA -0.110 4.551 4.660 0.002 0.000 0.283 317 W C 1.228 177.970 176.519 0.371 0.000 1.215 317 W CA 0.417 57.953 57.345 0.318 0.000 1.211 317 W CB -1.122 28.466 29.460 0.214 0.000 1.131 317 W HN 0.065 nan 8.180 nan 0.000 0.552 318 I N 1.124 121.452 120.570 -0.402 0.000 2.439 318 I HA -0.218 3.953 4.170 0.002 0.000 0.251 318 I C 2.668 178.780 176.117 -0.009 0.000 1.139 318 I CA 1.287 62.392 61.300 -0.325 0.000 1.438 318 I CB -0.468 37.230 38.000 -0.503 0.000 1.085 318 I HN -0.134 nan 8.210 nan 0.000 0.427 319 E N 0.606 120.760 120.200 -0.077 0.000 2.077 319 E HA -0.210 4.141 4.350 0.002 0.000 0.193 319 E C 2.180 178.727 176.600 -0.088 0.000 0.989 319 E CA 1.602 57.925 56.400 -0.128 0.000 0.800 319 E CB -0.346 29.194 29.700 -0.267 0.000 0.746 319 E HN 0.579 nan 8.360 nan 0.000 0.452 320 Y N 1.433 121.798 120.300 0.107 0.000 2.200 320 Y HA -0.142 4.409 4.550 0.002 0.000 0.290 320 Y C 2.683 178.644 175.900 0.102 0.000 1.137 320 Y CA 1.149 59.319 58.100 0.117 0.000 1.163 320 Y CB -0.101 38.469 38.460 0.184 0.000 0.988 320 Y HN 0.059 nan 8.280 nan 0.000 0.518 321 Q N -0.192 119.844 119.800 0.393 0.000 2.137 321 Q HA -0.162 4.179 4.340 0.002 0.000 0.198 321 Q C 2.338 178.382 176.000 0.073 0.000 0.960 321 Q CA 0.968 57.022 55.803 0.419 0.000 0.847 321 Q CB -0.159 29.095 28.738 0.860 0.000 0.915 321 Q HN 0.428 nan 8.270 nan 0.000 0.448 322 R N 0.708 121.093 120.500 -0.191 0.000 2.081 322 R HA -0.121 4.220 4.340 0.002 0.000 0.235 322 R C 2.186 178.260 176.300 -0.376 0.000 1.131 322 R CA 1.187 56.859 56.100 -0.713 0.000 0.960 322 R CB -0.241 29.778 30.300 -0.468 0.000 0.856 322 R HN 0.197 nan 8.270 nan 0.000 0.436 323 A N 1.169 123.866 122.820 -0.204 0.000 1.917 323 A HA -0.242 4.079 4.320 0.002 0.000 0.219 323 A C 2.234 179.664 177.584 -0.257 0.000 1.182 323 A CA 1.802 53.727 52.037 -0.187 0.000 0.633 323 A CB -0.604 18.322 19.000 -0.123 0.000 0.819 323 A HN 0.442 nan 8.150 nan 0.000 0.448 324 R N -2.539 117.752 120.500 -0.348 0.000 2.127 324 R HA 0.055 4.396 4.340 0.002 0.000 0.217 324 R C 0.808 176.679 176.300 -0.715 0.000 1.074 324 R CA 1.283 57.014 56.100 -0.616 0.000 0.991 324 R CB -0.037 29.721 30.300 -0.903 0.000 0.895 324 R HN 0.503 nan 8.270 nan 0.000 0.450 325 F N -1.472 118.382 119.950 -0.159 0.000 2.767 325 F HA 0.392 4.920 4.527 0.002 0.000 0.323 325 F C 1.224 176.948 175.800 -0.126 0.000 1.091 325 F CA 0.278 58.228 58.000 -0.084 0.000 1.192 325 F CB 1.110 40.162 39.000 0.087 0.000 1.056 325 F HN 0.179 nan 8.300 nan 0.000 0.571 326 G N 1.560 110.259 108.800 -0.168 0.000 2.168 326 G HA2 -0.345 3.616 3.960 0.002 0.000 0.257 326 G HA3 -0.345 3.616 3.960 0.002 0.000 0.257 326 G C 0.382 175.237 174.900 -0.075 0.000 0.997 326 G CA 0.284 45.289 45.100 -0.158 0.000 0.708 326 G HN 0.404 nan 8.290 nan 0.000 0.520 327 F N -0.422 119.621 119.950 0.154 0.000 2.532 327 F HA 0.655 5.183 4.527 0.002 0.000 0.323 327 F C 0.860 176.726 175.800 0.111 0.000 1.234 327 F CA -1.004 57.082 58.000 0.143 0.000 1.323 327 F CB 0.196 39.321 39.000 0.210 0.000 1.183 327 F HN 0.484 nan 8.300 nan 0.000 0.589 328 A N 0.917 123.970 122.820 0.388 0.000 2.425 328 A HA 0.118 4.439 4.320 0.002 0.000 0.249 328 A C -0.086 177.635 177.584 0.228 0.000 1.084 328 A CA -0.277 51.887 52.037 0.211 0.000 0.781 328 A CB -0.157 18.910 19.000 0.112 0.000 1.019 328 A HN 0.805 nan 8.150 nan 0.000 0.490 329 D N 1.937 122.385 120.400 0.079 0.000 2.545 329 D HA 0.061 4.702 4.640 0.002 0.000 0.227 329 D C 1.096 177.276 176.300 -0.200 0.000 1.150 329 D CA 0.169 54.136 54.000 -0.055 0.000 1.046 329 D CB -0.066 40.712 40.800 -0.038 0.000 1.098 329 D HN 0.630 nan 8.370 nan 0.000 0.502 330 E N 1.833 121.833 120.200 -0.333 0.000 2.478 330 E HA -0.078 4.273 4.350 0.002 0.000 0.198 330 E C 1.098 177.449 176.600 -0.415 0.000 1.046 330 E CA 0.144 56.360 56.400 -0.307 0.000 0.870 330 E CB 0.275 29.826 29.700 -0.247 0.000 0.818 330 E HN 0.408 nan 8.360 nan 0.000 0.527 331 L N 0.370 121.217 121.223 -0.626 0.000 2.640 331 L HA 0.209 4.550 4.340 0.002 0.000 0.230 331 L C 1.067 177.595 176.870 -0.571 0.000 1.123 331 L CA 0.748 55.135 54.840 -0.756 0.000 0.900 331 L CB -0.499 40.760 42.059 -1.334 0.000 1.146 331 L HN 0.311 nan 8.230 nan 0.000 0.484 332 G N 0.403 109.009 108.800 -0.325 0.000 2.350 332 G HA2 -0.321 3.640 3.960 0.002 0.000 0.298 332 G HA3 -0.321 3.640 3.960 0.002 0.000 0.298 332 G C 0.526 175.483 174.900 0.096 0.000 1.037 332 G CA 0.200 45.239 45.100 -0.102 0.000 1.074 332 G HN 0.201 nan 8.290 nan 0.000 0.511 333 F N -0.601 119.298 119.950 -0.085 0.000 2.582 333 F HA 0.302 4.830 4.527 0.002 0.000 0.290 333 F C 2.057 177.814 175.800 -0.072 0.000 1.115 333 F CA 0.061 58.026 58.000 -0.058 0.000 1.445 333 F CB -0.036 38.937 39.000 -0.044 0.000 1.126 333 F HN 0.232 nan 8.300 nan 0.000 0.574 334 M N 1.658 121.317 119.600 0.099 0.000 3.742 334 M HA 0.107 4.589 4.480 0.002 0.000 0.197 334 M C 1.200 177.457 176.300 -0.071 0.000 1.417 334 M CA 0.117 55.401 55.300 -0.026 0.000 1.653 334 M CB -1.936 30.624 32.600 -0.065 0.000 1.079 334 M HN 0.079 nan 8.290 nan 0.000 0.558 335 T N -1.716 112.814 114.554 -0.039 0.000 3.246 335 T HA 0.206 4.557 4.350 0.002 0.000 0.231 335 T C 1.083 175.734 174.700 -0.083 0.000 0.986 335 T CA 0.097 62.166 62.100 -0.052 0.000 1.340 335 T CB -0.685 68.175 68.868 -0.013 0.000 1.063 335 T HN 0.352 nan 8.240 nan 0.000 0.427 336 V N 1.248 121.124 119.914 -0.063 0.000 3.237 336 V HA 0.421 4.542 4.120 0.002 0.000 0.305 336 V C -2.698 173.342 176.094 -0.090 0.000 1.096 336 V CA -2.152 60.107 62.300 -0.069 0.000 1.130 336 V CB -0.617 31.175 31.823 -0.052 0.000 1.048 336 V HN 0.234 nan 8.190 nan 0.000 0.484 337 P HA 0.328 nan 4.420 nan 0.000 0.269 337 P C -0.671 176.609 177.300 -0.033 0.000 1.215 337 P CA 0.020 63.076 63.100 -0.072 0.000 0.780 337 P CB 0.269 31.944 31.700 -0.042 0.000 0.898 338 I N 2.244 122.804 120.570 -0.017 0.000 2.433 338 I HA 0.403 4.574 4.170 0.002 0.000 0.292 338 I C -0.539 175.651 176.117 0.120 0.000 1.001 338 I CA -0.493 60.822 61.300 0.025 0.000 1.119 338 I CB 1.158 39.144 38.000 -0.025 0.000 1.289 338 I HN 0.319 nan 8.210 nan 0.000 0.438 339 F N 5.832 125.769 119.950 -0.021 0.000 2.518 339 F HA 0.540 5.068 4.527 0.002 0.000 0.323 339 F C -1.199 174.615 175.800 0.023 0.000 1.129 339 F CA -0.390 57.611 58.000 0.002 0.000 0.920 339 F CB 1.432 40.429 39.000 -0.005 0.000 1.160 339 F HN 0.459 nan 8.300 nan 0.000 0.440 340 D N 7.934 128.041 120.400 -0.488 0.000 2.602 340 D HA 0.410 5.051 4.640 0.002 0.000 0.245 340 D C -2.416 173.580 176.300 -0.506 0.000 1.325 340 D CA -2.216 51.537 54.000 -0.410 0.000 0.952 340 D CB 2.568 43.312 40.800 -0.094 0.000 1.317 340 D HN 0.151 nan 8.370 nan 0.000 0.577 341 P HA -0.110 nan 4.420 nan 0.000 0.216 341 P C 0.947 178.196 177.300 -0.085 0.000 1.150 341 P CA 1.070 63.972 63.100 -0.330 0.000 0.843 341 P CB 0.244 31.848 31.700 -0.161 0.000 0.787 342 R N -1.197 119.296 120.500 -0.012 0.000 2.276 342 R HA 0.041 4.382 4.340 0.002 0.000 0.203 342 R C 0.602 177.039 176.300 0.228 0.000 1.017 342 R CA 1.292 57.498 56.100 0.176 0.000 1.010 342 R CB -0.492 29.887 30.300 0.132 0.000 0.900 342 R HN 0.279 nan 8.270 nan 0.000 0.469 343 T N -3.329 111.220 114.554 -0.008 0.000 3.393 343 T HA 0.382 4.733 4.350 0.002 0.000 0.255 343 T C 0.777 175.186 174.700 -0.486 0.000 1.008 343 T CA -0.071 61.871 62.100 -0.264 0.000 1.053 343 T CB 1.106 69.935 68.868 -0.065 0.000 1.120 343 T HN 0.245 nan 8.240 nan 0.000 0.538 344 G N 0.089 108.523 108.800 -0.609 0.000 2.143 344 G HA2 0.157 4.118 3.960 0.002 0.000 0.249 344 G HA3 0.157 4.118 3.960 0.002 0.000 0.249 344 G C 1.007 175.913 174.900 0.010 0.000 0.981 344 G CA 0.328 45.144 45.100 -0.473 0.000 0.665 344 G HN 1.864 nan 8.290 nan 0.000 0.528 345 G N -0.771 107.947 108.800 -0.137 0.000 2.596 345 G HA2 0.079 4.040 3.960 0.002 0.000 0.258 345 G HA3 0.079 4.040 3.960 0.002 0.000 0.258 345 G C 0.529 175.374 174.900 -0.091 0.000 1.207 345 G CA 1.097 46.044 45.100 -0.254 0.000 0.954 345 G HN 2.056 nan 8.290 nan 0.000 0.551 346 S N 1.525 117.346 115.700 0.200 0.000 2.400 346 S HA 0.614 5.085 4.470 0.002 0.000 0.295 346 S C 1.376 176.009 174.600 0.056 0.000 1.113 346 S CA 0.615 58.934 58.200 0.199 0.000 1.064 346 S CB 0.764 64.121 63.200 0.263 0.000 0.990 346 S HN 1.899 nan 8.310 nan 0.000 0.502 347 A N 4.650 127.426 122.820 -0.072 0.000 2.066 347 A HA 0.052 4.373 4.320 0.002 0.000 0.218 347 A C 2.106 179.551 177.584 -0.232 0.000 1.157 347 A CA 1.577 53.390 52.037 -0.372 0.000 0.670 347 A CB -1.004 17.549 19.000 -0.746 0.000 0.804 347 A HN 0.769 nan 8.150 nan 0.000 0.453 348 T N 0.350 114.843 114.554 -0.102 0.000 2.652 348 T HA -0.189 4.162 4.350 0.002 0.000 0.267 348 T C 1.821 176.555 174.700 0.056 0.000 1.039 348 T CA 1.730 63.803 62.100 -0.044 0.000 1.153 348 T CB -0.389 68.436 68.868 -0.071 0.000 0.863 348 T HN 0.360 nan 8.240 nan 0.000 0.428 349 L N 0.342 121.598 121.223 0.056 0.000 2.131 349 L HA 0.089 4.430 4.340 0.002 0.000 0.210 349 L C 1.908 178.827 176.870 0.082 0.000 1.092 349 L CA 1.600 56.492 54.840 0.086 0.000 0.759 349 L CB -0.330 41.781 42.059 0.085 0.000 0.903 349 L HN 0.255 nan 8.230 nan 0.000 0.435 350 L N -1.805 119.441 121.223 0.038 0.000 2.513 350 L HA 0.243 4.584 4.340 0.002 0.000 0.222 350 L C 1.820 178.695 176.870 0.008 0.000 1.096 350 L CA 0.573 55.438 54.840 0.042 0.000 0.857 350 L CB -0.189 41.930 42.059 0.101 0.000 1.026 350 L HN 0.289 nan 8.230 nan 0.000 0.469 351 A N -1.889 120.902 122.820 -0.048 0.000 2.150 351 A HA 0.085 4.407 4.320 0.002 0.000 0.191 351 A C 0.281 177.829 177.584 -0.060 0.000 1.591 351 A CA -0.219 51.776 52.037 -0.070 0.000 1.142 351 A CB -0.021 18.894 19.000 -0.142 0.000 1.326 351 A HN 0.150 nan 8.150 nan 0.000 0.470 352 Y N 2.311 122.530 120.300 -0.134 0.000 2.610 352 Y HA 0.436 4.987 4.550 0.002 0.000 0.332 352 Y C -0.234 175.614 175.900 -0.086 0.000 1.201 352 Y CA 0.276 58.311 58.100 -0.107 0.000 1.465 352 Y CB 0.355 38.773 38.460 -0.071 0.000 1.283 352 Y HN 0.109 nan 8.280 nan 0.000 0.563 353 K N 8.070 127.956 120.400 -0.856 0.000 2.545 353 K HA 0.368 4.689 4.320 0.002 0.000 0.252 353 K C -2.723 173.278 176.600 -0.998 0.000 0.948 353 K CA -1.973 53.827 56.287 -0.811 0.000 0.827 353 K CB 1.603 33.786 32.500 -0.528 0.000 1.128 353 K HN 0.426 nan 8.250 nan 0.000 0.429 354 P HA -0.058 nan 4.420 nan 0.000 0.266 354 P C -0.874 176.317 177.300 -0.183 0.000 1.195 354 P CA -0.067 62.817 63.100 -0.361 0.000 0.768 354 P CB 0.589 32.235 31.700 -0.089 0.000 0.838 355 Q N 1.223 120.977 119.800 -0.076 0.000 2.312 355 Q HA 0.552 4.893 4.340 0.002 0.000 0.263 355 Q C 0.416 176.407 176.000 -0.016 0.000 0.995 355 Q CA -0.400 55.374 55.803 -0.049 0.000 0.853 355 Q CB 2.483 31.203 28.738 -0.030 0.000 1.300 355 Q HN 0.561 nan 8.270 nan 0.000 0.448 356 G N 0.000 108.788 108.800 -0.019 0.000 5.446 356 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 356 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 356 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 356 G HN 0.000 nan 8.290 nan 0.000 0.925