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 2nr0_1_D DATA FIRST_RESID 7 DATA SEQUENCE PPVYKIALGI EYDGSKYYGW QRQNEVRSVQ EKLEKALSQV ANEPITVFCA DATA SEQUENCE GRTDAGVHGT GQVVHFETTA LRKDAAWTLG VNANLPGDIA VRWVKTVPDD DATA SEQUENCE FHARFSATAR RYRYIIYNHR LRPAVLSKGV THFYEPLDAE RMHRAAQCLL DATA SEQUENCE GENDFTSFRA VQCQSRTPWR NVMHINVTRH GPYVVVDIKA NAFVHHMVRN DATA SEQUENCE IVGSLMEVGA HNQPESWIAE LLAAKDRTLA AATAKAEGLY LVAVDYPDRY DATA SEQUENCE DLPKPPMGPL FLAD 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.234 177.300 -0.110 0.000 1.155 7 P CA 0.000 63.068 63.100 -0.054 0.000 0.800 7 P CB 0.000 31.677 31.700 -0.039 0.000 0.726 8 P HA 0.296 nan 4.420 nan 0.000 0.268 8 P C -0.331 176.646 177.300 -0.538 0.000 1.205 8 P CA -0.183 62.746 63.100 -0.286 0.000 0.771 8 P CB 0.983 32.536 31.700 -0.244 0.000 0.858 9 V N 0.884 120.495 119.914 -0.504 0.000 2.732 9 V HA 0.598 4.718 4.120 0.000 0.000 0.310 9 V C -1.006 174.718 176.094 -0.617 0.000 1.053 9 V CA -0.854 61.145 62.300 -0.502 0.000 0.957 9 V CB 1.181 32.871 31.823 -0.222 0.000 1.018 9 V HN 0.413 nan 8.190 nan 0.000 0.452 10 Y N 1.172 121.427 120.300 -0.075 0.000 2.462 10 Y HA 0.695 5.245 4.550 0.000 0.000 0.346 10 Y C 0.041 175.798 175.900 -0.238 0.000 0.976 10 Y CA -1.100 56.922 58.100 -0.132 0.000 1.044 10 Y CB 2.135 40.525 38.460 -0.118 0.000 1.230 10 Y HN 0.746 nan 8.280 nan 0.000 0.455 11 K N 5.232 125.579 120.400 -0.089 0.000 2.483 11 K HA 0.613 4.933 4.320 0.000 0.000 0.256 11 K C -1.393 175.014 176.600 -0.322 0.000 0.961 11 K CA -0.567 55.585 56.287 -0.224 0.000 0.873 11 K CB 0.659 33.099 32.500 -0.099 0.000 1.107 11 K HN 0.722 nan 8.250 nan 0.000 0.432 12 I N 0.414 120.627 120.570 -0.596 0.000 2.740 12 I HA 0.725 4.895 4.170 0.000 0.000 0.303 12 I C -0.844 175.034 176.117 -0.399 0.000 1.044 12 I CA -1.016 59.950 61.300 -0.556 0.000 1.064 12 I CB 1.296 38.837 38.000 -0.765 0.000 1.249 12 I HN 0.601 nan 8.210 nan 0.000 0.433 13 A N 5.513 128.218 122.820 -0.191 0.000 2.320 13 A HA 0.893 5.213 4.320 0.000 0.000 0.334 13 A C -0.807 176.851 177.584 0.123 0.000 1.147 13 A CA -0.689 51.374 52.037 0.043 0.000 0.820 13 A CB 1.362 20.348 19.000 -0.024 0.000 1.218 13 A HN 0.775 nan 8.150 nan 0.000 0.482 14 L N 0.928 122.152 121.223 0.002 0.000 2.422 14 L HA 0.595 4.936 4.340 0.000 0.000 0.264 14 L C 0.427 176.764 176.870 -0.889 0.000 0.984 14 L CA -0.812 53.814 54.840 -0.357 0.000 0.819 14 L CB 2.536 44.550 42.059 -0.076 0.000 1.330 14 L HN 0.852 nan 8.230 nan 0.000 0.410 15 G N 3.887 111.626 108.800 -1.769 0.000 2.571 15 G HA2 0.453 4.413 3.960 0.000 0.000 0.327 15 G HA3 0.453 4.413 3.960 0.000 0.000 0.327 15 G C -0.233 174.331 174.900 -0.560 0.000 1.008 15 G CA -0.291 43.961 45.100 -1.414 0.000 1.136 15 G HN 0.217 nan 8.290 nan 0.000 0.444 16 I N 1.530 121.980 120.570 -0.202 0.000 2.428 16 I HA 0.304 4.474 4.170 0.000 0.000 0.289 16 I C 0.313 176.480 176.117 0.084 0.000 1.019 16 I CA -0.567 60.751 61.300 0.030 0.000 1.351 16 I CB 1.436 39.593 38.000 0.262 0.000 1.412 16 I HN 0.560 nan 8.210 nan 0.000 0.513 17 E N 7.595 127.858 120.200 0.105 0.000 2.241 17 E HA 0.506 4.856 4.350 0.000 0.000 0.263 17 E C -1.814 174.876 176.600 0.151 0.000 0.882 17 E CA -0.463 55.953 56.400 0.028 0.000 0.769 17 E CB 1.543 31.245 29.700 0.002 0.000 1.185 17 E HN 0.492 nan 8.360 nan 0.000 0.415 18 Y N 0.923 121.277 120.300 0.089 0.000 2.805 18 Y HA 0.655 5.205 4.550 0.000 0.000 0.323 18 Y C -0.989 174.971 175.900 0.099 0.000 1.279 18 Y CA -1.429 56.726 58.100 0.092 0.000 1.103 18 Y CB 1.096 39.615 38.460 0.098 0.000 1.324 18 Y HN 0.283 nan 8.280 nan 0.000 0.498 19 D N -0.203 120.424 120.400 0.378 0.000 2.375 19 D HA 0.244 4.884 4.640 0.000 0.000 0.259 19 D C 0.735 177.275 176.300 0.401 0.000 1.235 19 D CA -0.332 53.791 54.000 0.205 0.000 0.924 19 D CB 0.972 41.794 40.800 0.037 0.000 1.143 19 D HN 0.972 nan 8.370 nan 0.000 0.529 20 G N 1.813 110.938 108.800 0.542 0.000 2.615 20 G HA2 -0.232 3.728 3.960 0.000 0.000 0.213 20 G HA3 -0.232 3.728 3.960 0.000 0.000 0.213 20 G C 1.402 176.531 174.900 0.382 0.000 1.135 20 G CA 0.849 46.272 45.100 0.538 0.000 0.772 20 G HN 0.484 nan 8.290 nan 0.000 0.542 21 S N 0.799 116.657 115.700 0.263 0.000 2.380 21 S HA -0.175 4.295 4.470 0.000 0.000 0.229 21 S C 1.774 176.429 174.600 0.091 0.000 1.050 21 S CA 1.443 59.733 58.200 0.149 0.000 1.100 21 S CB -0.095 63.125 63.200 0.033 0.000 0.984 21 S HN 0.301 nan 8.310 nan 0.000 0.434 22 K N 0.646 121.010 120.400 -0.060 0.000 2.811 22 K HA 0.280 4.600 4.320 0.000 0.000 0.217 22 K C -1.192 175.083 176.600 -0.541 0.000 1.115 22 K CA -0.030 56.092 56.287 -0.275 0.000 1.179 22 K CB -0.103 32.155 32.500 -0.403 0.000 0.994 22 K HN 0.452 nan 8.250 nan 0.000 0.464 23 Y N -0.596 119.751 120.300 0.077 0.000 2.609 23 Y HA 0.328 4.878 4.550 0.000 0.000 0.342 23 Y C -0.266 175.805 175.900 0.285 0.000 1.058 23 Y CA -1.179 56.935 58.100 0.024 0.000 1.055 23 Y CB 1.550 40.027 38.460 0.027 0.000 1.292 23 Y HN -0.006 nan 8.280 nan 0.000 0.476 24 Y N 1.280 121.704 120.300 0.205 0.000 2.842 24 Y HA 0.476 5.027 4.550 0.000 0.000 0.334 24 Y C 0.638 176.605 175.900 0.111 0.000 1.019 24 Y CA -0.849 57.326 58.100 0.126 0.000 1.258 24 Y CB 1.068 39.577 38.460 0.081 0.000 1.106 24 Y HN 0.848 nan 8.280 nan 0.000 0.545 25 G N 1.819 110.792 108.800 0.289 0.000 2.764 25 G HA2 -0.275 3.685 3.960 0.000 0.000 0.686 25 G HA3 -0.275 3.685 3.960 0.000 0.000 0.686 25 G C 0.135 175.141 174.900 0.176 0.000 1.258 25 G CA -0.179 45.051 45.100 0.217 0.000 0.846 25 G HN 0.813 nan 8.290 nan 0.000 0.596 26 W N 3.229 124.529 121.300 -0.000 0.000 2.354 26 W HA -0.031 4.629 4.660 0.000 0.000 0.315 26 W C 1.264 177.740 176.519 -0.072 0.000 1.206 26 W CA 1.768 59.054 57.345 -0.098 0.000 1.290 26 W CB -0.122 29.308 29.460 -0.050 0.000 1.152 26 W HN 0.843 nan 8.180 nan 0.000 0.489 27 Q N 2.196 122.088 119.800 0.153 0.000 2.368 27 Q HA -0.173 4.167 4.340 0.000 0.000 0.331 27 Q C 0.418 176.358 176.000 -0.101 0.000 1.086 27 Q CA 0.654 56.478 55.803 0.034 0.000 1.031 27 Q CB 0.213 29.016 28.738 0.108 0.000 1.125 27 Q HN 0.041 nan 8.270 nan 0.000 0.389 28 R N 4.059 124.463 120.500 -0.159 0.000 2.458 28 R HA -0.025 4.315 4.340 0.000 0.000 0.303 28 R C -0.548 175.714 176.300 -0.064 0.000 1.013 28 R CA 0.200 56.208 56.100 -0.153 0.000 1.026 28 R CB 0.413 30.622 30.300 -0.151 0.000 0.948 28 R HN 0.679 nan 8.270 nan 0.000 0.417 29 Q N 2.220 121.992 119.800 -0.048 0.000 2.527 29 Q HA 0.166 4.506 4.340 0.000 0.000 0.220 29 Q C 0.430 176.422 176.000 -0.013 0.000 1.014 29 Q CA -0.552 55.248 55.803 -0.005 0.000 0.978 29 Q CB 0.867 29.625 28.738 0.034 0.000 1.245 29 Q HN 0.674 nan 8.270 nan 0.000 0.513 30 N N 0.187 118.890 118.700 0.004 0.000 2.297 30 N HA -0.077 4.663 4.740 0.000 0.000 0.204 30 N C -0.114 175.393 175.510 -0.006 0.000 1.036 30 N CA 0.696 53.745 53.050 -0.002 0.000 0.991 30 N CB 0.372 38.864 38.487 0.008 0.000 1.198 30 N HN 0.292 nan 8.380 nan 0.000 0.515 31 E N 1.041 121.244 120.200 0.005 0.000 2.411 31 E HA 0.230 4.580 4.350 0.000 0.000 0.228 31 E C -0.968 175.629 176.600 -0.004 0.000 1.169 31 E CA -0.213 56.186 56.400 -0.003 0.000 1.421 31 E CB 0.037 29.739 29.700 0.003 0.000 1.333 31 E HN 0.245 nan 8.360 nan 0.000 0.434 32 V N -0.672 119.236 119.914 -0.009 0.000 2.612 32 V HA 0.410 4.530 4.120 0.000 0.000 0.301 32 V C 0.224 176.283 176.094 -0.058 0.000 1.059 32 V CA -1.293 60.987 62.300 -0.032 0.000 0.886 32 V CB 1.629 33.506 31.823 0.090 0.000 1.007 32 V HN 0.103 nan 8.190 nan 0.000 0.426 33 R N 2.479 122.909 120.500 -0.117 0.000 2.566 33 R HA 0.373 4.713 4.340 0.000 0.000 0.273 33 R C 0.454 176.791 176.300 0.062 0.000 0.981 33 R CA 0.795 56.892 56.100 -0.004 0.000 1.091 33 R CB 0.297 30.611 30.300 0.023 0.000 0.924 33 R HN 1.037 nan 8.270 nan 0.000 0.411 34 S N 0.958 116.639 115.700 -0.032 0.000 2.572 34 S HA 0.167 4.637 4.470 0.000 0.000 0.274 34 S C 0.813 175.129 174.600 -0.473 0.000 1.150 34 S CA -1.069 57.021 58.200 -0.183 0.000 0.944 34 S CB 1.825 64.918 63.200 -0.177 0.000 1.071 34 S HN 0.239 nan 8.310 nan 0.000 0.479 35 V N 3.630 123.097 119.914 -0.744 0.000 2.233 35 V HA -0.304 3.816 4.120 0.000 0.000 0.252 35 V C 2.858 178.432 176.094 -0.867 0.000 1.063 35 V CA 2.703 64.438 62.300 -0.943 0.000 1.032 35 V CB -1.341 29.864 31.823 -1.030 0.000 0.645 35 V HN 1.043 nan 8.190 nan 0.000 0.446 36 Q N -0.366 118.752 119.800 -1.135 0.000 1.943 36 Q HA -0.349 3.991 4.340 0.000 0.000 0.213 36 Q C 2.464 178.142 176.000 -0.537 0.000 1.017 36 Q CA 2.593 57.811 55.803 -0.975 0.000 0.874 36 Q CB -0.451 27.755 28.738 -0.887 0.000 0.960 36 Q HN 0.671 nan 8.270 nan 0.000 0.417 37 E N 0.226 120.183 120.200 -0.404 0.000 2.132 37 E HA -0.297 4.053 4.350 0.000 0.000 0.218 37 E C 1.804 178.259 176.600 -0.242 0.000 1.058 37 E CA 1.999 58.245 56.400 -0.256 0.000 0.882 37 E CB -0.123 29.462 29.700 -0.192 0.000 0.774 37 E HN 0.228 nan 8.360 nan 0.000 0.467 38 K N 0.382 120.618 120.400 -0.273 0.000 1.978 38 K HA -0.166 4.154 4.320 0.000 0.000 0.214 38 K C 2.351 178.816 176.600 -0.225 0.000 1.049 38 K CA 0.995 57.153 56.287 -0.215 0.000 0.939 38 K CB -1.242 31.125 32.500 -0.221 0.000 0.721 38 K HN 0.225 nan 8.250 nan 0.000 0.441 39 L N 2.293 123.336 121.223 -0.300 0.000 2.034 39 L HA -0.263 4.078 4.340 0.000 0.000 0.217 39 L C 2.019 178.743 176.870 -0.244 0.000 1.077 39 L CA 1.918 56.601 54.840 -0.262 0.000 0.769 39 L CB -0.595 41.274 42.059 -0.316 0.000 0.890 39 L HN 0.279 nan 8.230 nan 0.000 0.435 40 E N -0.994 119.051 120.200 -0.259 0.000 2.015 40 E HA -0.227 4.123 4.350 0.000 0.000 0.191 40 E C 2.161 178.662 176.600 -0.165 0.000 0.991 40 E CA 0.917 57.182 56.400 -0.224 0.000 0.802 40 E CB -0.257 29.326 29.700 -0.195 0.000 0.759 40 E HN 0.285 nan 8.360 nan 0.000 0.447 41 K N 0.659 120.972 120.400 -0.146 0.000 2.117 41 K HA -0.266 4.054 4.320 0.000 0.000 0.215 41 K C 1.887 178.430 176.600 -0.094 0.000 1.053 41 K CA 1.900 58.123 56.287 -0.107 0.000 0.935 41 K CB -0.270 32.169 32.500 -0.101 0.000 0.719 41 K HN 0.153 nan 8.250 nan 0.000 0.460 42 A N 0.288 123.046 122.820 -0.105 0.000 1.943 42 A HA 0.046 4.366 4.320 0.000 0.000 0.213 42 A C 2.355 179.889 177.584 -0.083 0.000 1.181 42 A CA 0.428 52.414 52.037 -0.085 0.000 0.653 42 A CB -0.343 18.611 19.000 -0.076 0.000 0.833 42 A HN 0.279 nan 8.150 nan 0.000 0.451 43 L N 0.800 121.953 121.223 -0.118 0.000 2.081 43 L HA -0.244 4.096 4.340 0.000 0.000 0.212 43 L C 3.034 179.890 176.870 -0.024 0.000 1.080 43 L CA 1.825 56.603 54.840 -0.104 0.000 0.754 43 L CB -0.224 41.615 42.059 -0.367 0.000 0.893 43 L HN 0.646 nan 8.230 nan 0.000 0.433 44 S N -1.685 113.979 115.700 -0.061 0.000 2.357 44 S HA -0.214 4.256 4.470 0.000 0.000 0.221 44 S C 1.828 176.416 174.600 -0.021 0.000 1.031 44 S CA 0.449 58.642 58.200 -0.012 0.000 0.982 44 S CB -0.468 62.713 63.200 -0.033 0.000 0.853 44 S HN 0.389 nan 8.310 nan 0.000 0.458 45 Q N 0.544 120.316 119.800 -0.048 0.000 2.290 45 Q HA -0.123 4.217 4.340 0.000 0.000 0.211 45 Q C 2.170 178.123 176.000 -0.077 0.000 0.991 45 Q CA 1.695 57.464 55.803 -0.056 0.000 0.893 45 Q CB -0.436 28.265 28.738 -0.060 0.000 0.913 45 Q HN 0.605 nan 8.270 nan 0.000 0.428 46 V N -0.656 119.193 119.914 -0.108 0.000 2.521 46 V HA -0.008 4.112 4.120 0.000 0.000 0.239 46 V C 2.022 177.990 176.094 -0.210 0.000 1.053 46 V CA 1.196 63.372 62.300 -0.208 0.000 1.073 46 V CB -0.615 30.993 31.823 -0.359 0.000 0.746 46 V HN 0.226 nan 8.190 nan 0.000 0.476 47 A N 0.323 123.079 122.820 -0.107 0.000 2.225 47 A HA -0.123 4.197 4.320 0.000 0.000 0.215 47 A C 1.118 178.743 177.584 0.068 0.000 1.164 47 A CA 1.011 53.101 52.037 0.088 0.000 0.710 47 A CB -1.023 18.245 19.000 0.447 0.000 0.780 47 A HN 0.739 nan 8.150 nan 0.000 0.473 48 N N 0.035 118.740 118.700 0.009 0.000 2.629 48 N HA -0.207 4.533 4.740 0.000 0.000 0.278 48 N C -0.636 174.896 175.510 0.035 0.000 1.102 48 N CA 1.437 54.491 53.050 0.008 0.000 0.759 48 N CB -1.163 37.320 38.487 -0.007 0.000 0.911 48 N HN 0.895 nan 8.380 nan 0.000 0.553 49 E N -1.102 119.122 120.200 0.040 0.000 4.242 49 E HA 0.101 4.451 4.350 0.000 0.000 0.393 49 E C -3.011 173.614 176.600 0.041 0.000 1.061 49 E CA -1.217 55.209 56.400 0.043 0.000 0.783 49 E CB -0.377 29.361 29.700 0.062 0.000 1.241 49 E HN 0.019 nan 8.360 nan 0.000 0.546 50 P HA -0.132 nan 4.420 nan 0.000 0.240 50 P C -0.431 176.874 177.300 0.010 0.000 1.079 50 P CA 0.668 63.771 63.100 0.004 0.000 0.839 50 P CB -0.018 31.682 31.700 0.001 0.000 0.750 51 I N 3.133 123.700 120.570 -0.005 0.000 2.488 51 I HA 0.268 4.438 4.170 0.000 0.000 0.299 51 I C 0.797 176.874 176.117 -0.067 0.000 0.984 51 I CA 0.140 61.433 61.300 -0.013 0.000 1.250 51 I CB 1.502 39.482 38.000 -0.035 0.000 1.389 51 I HN 0.131 nan 8.210 nan 0.000 0.488 52 T N 5.037 119.548 114.554 -0.072 0.000 2.879 52 T HA 0.511 4.861 4.350 0.000 0.000 0.290 52 T C -0.225 174.379 174.700 -0.161 0.000 0.993 52 T CA -0.536 61.518 62.100 -0.076 0.000 0.975 52 T CB 2.032 70.904 68.868 0.007 0.000 0.981 52 T HN 0.452 nan 8.240 nan 0.000 0.439 53 V N 0.649 120.497 119.914 -0.110 0.000 2.975 53 V HA 0.777 4.898 4.120 0.000 0.000 0.318 53 V C -0.962 175.259 176.094 0.212 0.000 1.077 53 V CA -1.078 61.156 62.300 -0.111 0.000 1.000 53 V CB 1.392 33.171 31.823 -0.074 0.000 1.066 53 V HN 0.858 nan 8.190 nan 0.000 0.452 54 F N 1.679 121.529 119.950 -0.167 0.000 2.467 54 F HA 0.537 5.064 4.527 0.000 0.000 0.336 54 F C 0.733 176.589 175.800 0.094 0.000 1.123 54 F CA -0.870 57.044 58.000 -0.142 0.000 0.964 54 F CB 1.703 40.348 39.000 -0.592 0.000 1.136 54 F HN 0.908 nan 8.300 nan 0.000 0.447 55 C N 2.383 121.951 119.300 0.447 0.000 2.711 55 C HA 0.636 5.096 4.460 0.000 0.000 0.306 55 C C 1.266 176.396 174.990 0.235 0.000 1.479 55 C CA 0.338 59.543 59.018 0.311 0.000 2.271 55 C CB 0.628 28.499 27.740 0.219 0.000 2.155 55 C HN 0.984 nan 8.230 nan 0.000 0.674 56 A N -0.032 122.834 122.820 0.078 0.000 2.653 56 A HA 0.583 4.903 4.320 0.000 0.000 0.248 56 A C 0.544 178.157 177.584 0.048 0.000 1.211 56 A CA 0.689 52.828 52.037 0.169 0.000 0.991 56 A CB 0.142 19.304 19.000 0.270 0.000 1.252 56 A HN 1.871 nan 8.150 nan 0.000 0.593 57 G N -0.323 108.428 108.800 -0.081 0.000 3.967 57 G HA2 0.534 4.494 3.960 0.000 0.000 0.275 57 G HA3 0.534 4.494 3.960 0.000 0.000 0.275 57 G C -0.112 174.686 174.900 -0.171 0.000 3.717 57 G CA 0.225 45.287 45.100 -0.064 0.000 0.565 57 G HN 0.809 nan 8.290 nan 0.000 0.255 58 R N 0.647 121.069 120.500 -0.131 0.000 2.488 58 R HA 0.551 4.892 4.340 0.000 0.000 0.317 58 R C 1.018 177.332 176.300 0.023 0.000 0.941 58 R CA 0.853 56.903 56.100 -0.085 0.000 1.076 58 R CB -0.837 29.538 30.300 0.125 0.000 0.917 58 R HN 1.420 nan 8.270 nan 0.000 0.407 59 T N -0.436 114.170 114.554 0.086 0.000 2.881 59 T HA 0.482 4.832 4.350 0.000 0.000 0.278 59 T C -0.074 174.719 174.700 0.154 0.000 0.982 59 T CA -0.358 61.828 62.100 0.144 0.000 0.989 59 T CB 1.103 70.105 68.868 0.223 0.000 1.058 59 T HN 0.627 nan 8.240 nan 0.000 0.529 60 D N 0.398 120.863 120.400 0.108 0.000 2.325 60 D HA 0.494 5.134 4.640 0.000 0.000 0.262 60 D C 0.097 176.485 176.300 0.146 0.000 1.263 60 D CA -0.071 53.994 54.000 0.109 0.000 1.020 60 D CB 0.011 40.859 40.800 0.081 0.000 1.117 60 D HN 0.906 nan 8.370 nan 0.000 0.545 61 A N -0.763 122.132 122.820 0.124 0.000 2.301 61 A HA 0.549 4.869 4.320 0.000 0.000 0.298 61 A C 0.889 178.553 177.584 0.133 0.000 1.185 61 A CA 0.048 52.177 52.037 0.154 0.000 0.830 61 A CB -0.032 19.024 19.000 0.094 0.000 1.112 61 A HN 0.852 nan 8.150 nan 0.000 0.508 62 G N 1.048 109.971 108.800 0.204 0.000 2.182 62 G HA2 -0.088 3.872 3.960 0.000 0.000 0.248 62 G HA3 -0.088 3.872 3.960 0.000 0.000 0.248 62 G C -0.127 174.799 174.900 0.042 0.000 1.042 62 G CA 0.149 45.353 45.100 0.173 0.000 0.775 62 G HN 1.445 nan 8.290 nan 0.000 0.501 63 V N 1.783 121.754 119.914 0.095 0.000 2.313 63 V HA 0.366 4.486 4.120 0.000 0.000 0.278 63 V C 0.796 176.906 176.094 0.028 0.000 1.017 63 V CA -1.093 61.174 62.300 -0.055 0.000 0.823 63 V CB 0.405 32.256 31.823 0.047 0.000 1.010 63 V HN 0.512 nan 8.190 nan 0.000 0.443 64 H N 2.265 121.227 119.070 -0.180 0.000 2.836 64 H HA 0.528 5.084 4.556 0.000 0.000 0.368 64 H C 0.726 175.834 175.328 -0.368 0.000 1.164 64 H CA 0.222 56.062 56.048 -0.347 0.000 1.425 64 H CB 0.854 30.089 29.762 -0.879 0.000 1.414 64 H HN 0.776 nan 8.280 nan 0.000 0.614 65 G N -0.775 107.693 108.800 -0.552 0.000 2.659 65 G HA2 0.437 4.397 3.960 0.000 0.000 0.296 65 G HA3 0.437 4.397 3.960 0.000 0.000 0.296 65 G C 0.267 174.912 174.900 -0.425 0.000 1.369 65 G CA -0.211 44.495 45.100 -0.655 0.000 0.937 65 G HN 0.737 nan 8.290 nan 0.000 0.485 66 T N -2.730 111.713 114.554 -0.185 0.000 3.123 66 T HA 0.221 4.571 4.350 0.000 0.000 0.266 66 T C 1.378 176.061 174.700 -0.029 0.000 0.873 66 T CA 1.070 63.127 62.100 -0.071 0.000 0.854 66 T CB 0.639 69.515 68.868 0.014 0.000 1.254 66 T HN 1.175 nan 8.240 nan 0.000 0.570 67 G N 1.263 110.040 108.800 -0.039 0.000 3.774 67 G HA2 0.392 4.352 3.960 0.000 0.000 0.287 67 G HA3 0.392 4.352 3.960 0.000 0.000 0.287 67 G C 0.050 174.969 174.900 0.032 0.000 1.030 67 G CA -0.367 44.755 45.100 0.038 0.000 0.824 67 G HN 0.435 nan 8.290 nan 0.000 0.518 68 Q N 0.992 120.773 119.800 -0.032 0.000 2.337 68 Q HA 0.400 4.741 4.340 0.000 0.000 0.270 68 Q C -0.505 175.520 176.000 0.042 0.000 1.002 68 Q CA 0.286 56.072 55.803 -0.029 0.000 0.888 68 Q CB 1.233 29.978 28.738 0.011 0.000 1.222 68 Q HN 0.025 nan 8.270 nan 0.000 0.400 69 V N 5.302 125.279 119.914 0.106 0.000 2.656 69 V HA 0.737 4.857 4.120 0.000 0.000 0.307 69 V C -0.649 175.583 176.094 0.230 0.000 1.051 69 V CA -0.582 61.846 62.300 0.213 0.000 0.893 69 V CB 1.722 33.834 31.823 0.482 0.000 0.999 69 V HN 0.710 nan 8.190 nan 0.000 0.426 70 V N 1.282 121.335 119.914 0.231 0.000 3.049 70 V HA 0.778 4.898 4.120 0.000 0.000 0.309 70 V C -1.079 175.219 176.094 0.339 0.000 1.148 70 V CA -0.565 61.912 62.300 0.295 0.000 0.990 70 V CB 2.201 34.201 31.823 0.295 0.000 1.039 70 V HN 1.112 nan 8.190 nan 0.000 0.430 71 H N 2.154 121.367 119.070 0.239 0.000 2.851 71 H HA 0.844 5.400 4.556 0.000 0.000 0.372 71 H C -1.932 173.421 175.328 0.042 0.000 1.158 71 H CA -0.951 55.184 56.048 0.145 0.000 1.159 71 H CB 2.284 32.141 29.762 0.158 0.000 1.757 71 H HN 0.977 nan 8.280 nan 0.000 0.546 72 F N -0.667 119.103 119.950 -0.300 0.000 2.613 72 F HA 0.592 5.119 4.527 0.000 0.000 0.310 72 F C -0.859 174.772 175.800 -0.282 0.000 1.085 72 F CA -1.201 56.520 58.000 -0.466 0.000 0.945 72 F CB 1.407 40.194 39.000 -0.355 0.000 1.298 72 F HN 0.505 nan 8.300 nan 0.000 0.455 73 E N 0.300 120.352 120.200 -0.247 0.000 2.250 73 E HA 0.631 4.981 4.350 0.000 0.000 0.269 73 E C -0.954 175.602 176.600 -0.074 0.000 1.018 73 E CA -0.939 55.339 56.400 -0.204 0.000 0.873 73 E CB 1.968 31.586 29.700 -0.136 0.000 1.134 73 E HN 0.791 nan 8.360 nan 0.000 0.403 74 T N -0.746 113.778 114.554 -0.050 0.000 3.128 74 T HA 0.058 4.408 4.350 0.000 0.000 0.363 74 T C 0.481 175.240 174.700 0.099 0.000 1.610 74 T CA -0.096 62.059 62.100 0.091 0.000 1.126 74 T CB 1.097 70.121 68.868 0.261 0.000 1.416 74 T HN 0.597 nan 8.240 nan 0.000 0.480 75 T N 1.407 116.011 114.554 0.085 0.000 2.978 75 T HA 0.372 4.722 4.350 0.000 0.000 0.262 75 T C 1.266 176.121 174.700 0.259 0.000 1.063 75 T CA 0.792 62.903 62.100 0.018 0.000 1.140 75 T CB -0.413 68.455 68.868 0.000 0.000 0.886 75 T HN 1.138 nan 8.240 nan 0.000 0.470 76 A N 1.912 124.910 122.820 0.297 0.000 2.561 76 A HA 0.411 4.731 4.320 0.000 0.000 0.251 76 A C 0.100 177.937 177.584 0.420 0.000 1.062 76 A CA -0.253 51.973 52.037 0.316 0.000 0.761 76 A CB -0.526 18.647 19.000 0.287 0.000 0.986 76 A HN 0.610 nan 8.150 nan 0.000 0.510 77 L N 5.316 126.712 121.223 0.289 0.000 2.314 77 L HA 0.339 4.679 4.340 0.000 0.000 0.275 77 L C 0.241 177.154 176.870 0.071 0.000 1.068 77 L CA -0.008 54.910 54.840 0.130 0.000 0.894 77 L CB 0.124 42.242 42.059 0.099 0.000 1.275 77 L HN 0.670 nan 8.230 nan 0.000 0.432 78 R N 2.937 123.510 120.500 0.122 0.000 2.457 78 R HA 0.450 4.790 4.340 0.000 0.000 0.284 78 R C 1.210 177.518 176.300 0.014 0.000 1.024 78 R CA 0.242 56.313 56.100 -0.048 0.000 1.025 78 R CB 0.767 30.798 30.300 -0.449 0.000 1.063 78 R HN 0.568 nan 8.270 nan 0.000 0.493 79 K N 1.567 121.942 120.400 -0.043 0.000 1.975 79 K HA -0.242 4.078 4.320 0.000 0.000 0.225 79 K C 0.875 177.516 176.600 0.067 0.000 1.050 79 K CA 2.662 58.948 56.287 -0.003 0.000 0.992 79 K CB -0.398 32.088 32.500 -0.023 0.000 0.738 79 K HN 0.784 nan 8.250 nan 0.000 0.446 80 D N -5.454 114.991 120.400 0.075 0.000 1.874 80 D HA 0.242 4.882 4.640 0.000 0.000 0.411 80 D C 1.780 178.176 176.300 0.159 0.000 1.282 80 D CA 0.919 55.042 54.000 0.205 0.000 1.161 80 D CB -0.668 40.212 40.800 0.133 0.000 2.504 80 D HN 0.384 nan 8.370 nan 0.000 0.334 81 A N 1.623 124.480 122.820 0.061 0.000 1.903 81 A HA -0.089 4.231 4.320 0.000 0.000 0.219 81 A C 2.326 179.900 177.584 -0.016 0.000 1.191 81 A CA 3.316 55.374 52.037 0.036 0.000 0.638 81 A CB -1.199 17.802 19.000 0.002 0.000 0.823 81 A HN 0.439 nan 8.150 nan 0.000 0.451 82 A N -1.712 121.025 122.820 -0.138 0.000 2.023 82 A HA -0.268 4.052 4.320 0.000 0.000 0.223 82 A C 1.950 179.320 177.584 -0.356 0.000 1.180 82 A CA 1.860 53.701 52.037 -0.326 0.000 0.659 82 A CB -0.968 17.709 19.000 -0.538 0.000 0.817 82 A HN 0.839 nan 8.150 nan 0.000 0.466 83 W N -0.596 120.729 121.300 0.042 0.000 2.588 83 W HA 0.029 4.689 4.660 0.000 0.000 0.277 83 W C 2.801 179.345 176.519 0.042 0.000 1.221 83 W CA 0.997 58.381 57.345 0.065 0.000 1.355 83 W CB -0.515 29.011 29.460 0.110 0.000 1.083 83 W HN 0.419 nan 8.180 nan 0.000 0.581 84 T N -0.459 114.238 114.554 0.240 0.000 2.671 84 T HA -0.119 4.231 4.350 0.000 0.000 0.250 84 T C 1.661 176.412 174.700 0.085 0.000 1.068 84 T CA 1.041 63.232 62.100 0.152 0.000 1.177 84 T CB -0.837 68.113 68.868 0.137 0.000 0.876 84 T HN -0.135 nan 8.240 nan 0.000 0.405 85 L N 1.722 122.976 121.223 0.052 0.000 2.270 85 L HA 0.369 4.709 4.340 0.000 0.000 0.210 85 L C 2.930 179.799 176.870 -0.002 0.000 1.104 85 L CA 1.243 56.097 54.840 0.023 0.000 0.804 85 L CB -1.280 40.787 42.059 0.014 0.000 0.937 85 L HN 0.537 nan 8.230 nan 0.000 0.450 86 G N -0.119 108.666 108.800 -0.026 0.000 2.604 86 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 86 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 86 G C 1.623 176.496 174.900 -0.046 0.000 1.265 86 G CA 1.305 46.364 45.100 -0.067 0.000 0.804 86 G HN 0.160 nan 8.290 nan 0.000 0.579 87 V N 2.125 122.026 119.914 -0.023 0.000 2.236 87 V HA -0.355 3.765 4.120 0.000 0.000 0.255 87 V C 2.705 178.793 176.094 -0.010 0.000 1.068 87 V CA 2.496 64.795 62.300 -0.002 0.000 1.044 87 V CB -0.946 30.919 31.823 0.069 0.000 0.653 87 V HN 0.398 nan 8.190 nan 0.000 0.448 88 N N 0.701 119.405 118.700 0.006 0.000 2.192 88 N HA -0.139 4.601 4.740 0.000 0.000 0.188 88 N C 1.643 177.149 175.510 -0.006 0.000 1.013 88 N CA 1.536 54.589 53.050 0.004 0.000 0.863 88 N CB -0.719 37.778 38.487 0.016 0.000 0.990 88 N HN 0.577 nan 8.380 nan 0.000 0.430 89 A N -0.237 122.575 122.820 -0.013 0.000 2.272 89 A HA -0.077 4.243 4.320 0.000 0.000 0.213 89 A C 0.688 178.257 177.584 -0.024 0.000 1.183 89 A CA 1.238 53.263 52.037 -0.019 0.000 0.719 89 A CB -0.489 18.493 19.000 -0.030 0.000 0.771 89 A HN 0.471 nan 8.150 nan 0.000 0.484 90 N N -1.947 116.738 118.700 -0.025 0.000 2.217 90 N HA 0.323 5.063 4.740 0.000 0.000 0.239 90 N C -0.899 174.594 175.510 -0.028 0.000 1.330 90 N CA -0.195 52.837 53.050 -0.030 0.000 0.838 90 N CB 0.747 39.208 38.487 -0.043 0.000 1.287 90 N HN 0.274 nan 8.380 nan 0.000 0.498 91 L N 1.251 122.464 121.223 -0.018 0.000 2.317 91 L HA 0.612 4.952 4.340 0.000 0.000 0.281 91 L C -2.208 174.668 176.870 0.011 0.000 1.024 91 L CA -1.879 52.954 54.840 -0.012 0.000 0.810 91 L CB 1.310 43.363 42.059 -0.010 0.000 1.240 91 L HN -0.213 nan 8.230 nan 0.000 0.427 92 P HA 0.062 nan 4.420 nan 0.000 0.271 92 P C 0.900 178.241 177.300 0.068 0.000 1.216 92 P CA -0.153 62.980 63.100 0.056 0.000 0.776 92 P CB 0.945 32.711 31.700 0.109 0.000 0.881 93 G N 2.645 111.475 108.800 0.051 0.000 2.626 93 G HA2 -0.311 3.649 3.960 0.000 0.000 0.224 93 G HA3 -0.311 3.649 3.960 0.000 0.000 0.224 93 G C 0.787 175.732 174.900 0.075 0.000 1.095 93 G CA 1.234 46.364 45.100 0.049 0.000 0.738 93 G HN 0.631 nan 8.290 nan 0.000 0.600 94 D N -0.492 119.981 120.400 0.121 0.000 2.347 94 D HA 0.069 4.709 4.640 0.000 0.000 0.213 94 D C 0.900 177.320 176.300 0.200 0.000 0.985 94 D CA 0.209 54.313 54.000 0.174 0.000 0.879 94 D CB 0.016 40.975 40.800 0.265 0.000 0.919 94 D HN 0.373 nan 8.370 nan 0.000 0.526 95 I N 0.378 121.035 120.570 0.146 0.000 2.468 95 I HA 0.658 4.828 4.170 0.000 0.000 0.285 95 I C -0.719 175.442 176.117 0.073 0.000 1.039 95 I CA -1.078 60.292 61.300 0.116 0.000 1.074 95 I CB 1.961 39.958 38.000 -0.004 0.000 1.228 95 I HN -0.006 nan 8.210 nan 0.000 0.436 96 A N 5.341 128.212 122.820 0.084 0.000 2.569 96 A HA 0.881 5.201 4.320 0.000 0.000 0.290 96 A C -0.899 176.702 177.584 0.027 0.000 1.136 96 A CA -0.587 51.478 52.037 0.046 0.000 0.710 96 A CB 1.744 20.768 19.000 0.041 0.000 1.303 96 A HN 0.340 nan 8.150 nan 0.000 0.413 97 V N 0.503 120.419 119.914 0.002 0.000 2.997 97 V HA 0.443 4.563 4.120 0.000 0.000 0.311 97 V C 1.033 177.089 176.094 -0.063 0.000 1.066 97 V CA -0.296 61.973 62.300 -0.051 0.000 1.039 97 V CB 1.389 33.202 31.823 -0.017 0.000 1.081 97 V HN 0.994 nan 8.190 nan 0.000 0.467 98 R N 1.007 121.399 120.500 -0.180 0.000 2.507 98 R HA 0.247 4.587 4.340 0.000 0.000 0.230 98 R C -0.455 175.902 176.300 0.095 0.000 0.897 98 R CA 0.269 56.331 56.100 -0.063 0.000 1.006 98 R CB 1.036 31.297 30.300 -0.065 0.000 1.341 98 R HN 0.851 nan 8.270 nan 0.000 0.604 99 W N -1.611 119.732 121.300 0.073 0.000 3.079 99 W HA 0.493 5.153 4.660 0.000 0.000 0.329 99 W C -2.175 174.378 176.519 0.057 0.000 1.181 99 W CA -0.884 56.495 57.345 0.058 0.000 1.160 99 W CB 0.468 29.948 29.460 0.035 0.000 1.423 99 W HN -0.266 nan 8.180 nan 0.000 0.566 100 V N 2.098 122.336 119.914 0.540 0.000 2.932 100 V HA 0.775 4.895 4.120 0.000 0.000 0.307 100 V C -1.608 174.645 176.094 0.264 0.000 1.147 100 V CA -0.636 61.891 62.300 0.378 0.000 0.951 100 V CB 2.171 34.110 31.823 0.194 0.000 1.031 100 V HN 0.645 nan 8.190 nan 0.000 0.426 101 K N 3.678 124.165 120.400 0.146 0.000 2.619 101 K HA 0.565 4.885 4.320 0.000 0.000 0.251 101 K C -0.291 176.218 176.600 -0.153 0.000 0.987 101 K CA 0.246 56.513 56.287 -0.034 0.000 0.844 101 K CB 1.683 34.113 32.500 -0.116 0.000 1.237 101 K HN 1.040 nan 8.250 nan 0.000 0.447 102 T N 0.360 114.813 114.554 -0.168 0.000 2.855 102 T HA 0.426 4.776 4.350 0.000 0.000 0.322 102 T C 0.483 175.056 174.700 -0.211 0.000 1.088 102 T CA 0.071 62.048 62.100 -0.205 0.000 1.104 102 T CB 0.435 69.210 68.868 -0.156 0.000 0.996 102 T HN 0.726 nan 8.240 nan 0.000 0.549 103 V N -2.095 117.694 119.914 -0.209 0.000 3.216 103 V HA 0.778 4.898 4.120 0.000 0.000 0.302 103 V C -3.218 172.843 176.094 -0.055 0.000 1.286 103 V CA -2.772 59.412 62.300 -0.194 0.000 1.048 103 V CB 1.279 32.805 31.823 -0.495 0.000 1.081 103 V HN 0.759 nan 8.190 nan 0.000 0.442 104 P HA 0.432 nan 4.420 nan 0.000 0.277 104 P C -0.267 177.111 177.300 0.129 0.000 1.240 104 P CA -0.091 63.073 63.100 0.106 0.000 0.798 104 P CB 0.678 32.475 31.700 0.160 0.000 0.979 105 D N 0.507 120.959 120.400 0.087 0.000 2.203 105 D HA -0.218 4.422 4.640 0.000 0.000 0.199 105 D C 1.206 177.571 176.300 0.109 0.000 0.997 105 D CA 1.422 55.465 54.000 0.073 0.000 0.863 105 D CB -0.339 40.494 40.800 0.054 0.000 0.928 105 D HN 0.538 nan 8.370 nan 0.000 0.458 106 D N -0.154 120.354 120.400 0.180 0.000 2.354 106 D HA -0.196 4.444 4.640 0.000 0.000 0.216 106 D C 0.642 177.096 176.300 0.257 0.000 0.970 106 D CA 0.184 54.328 54.000 0.240 0.000 0.905 106 D CB -0.455 40.521 40.800 0.293 0.000 0.903 106 D HN 0.248 nan 8.370 nan 0.000 0.508 107 F N 1.614 121.532 119.950 -0.053 0.000 2.375 107 F HA 0.348 4.875 4.527 0.000 0.000 0.333 107 F C -0.037 175.514 175.800 -0.414 0.000 1.104 107 F CA -0.523 57.168 58.000 -0.516 0.000 1.149 107 F CB 0.831 39.391 39.000 -0.732 0.000 1.190 107 F HN -0.113 nan 8.300 nan 0.000 0.533 108 H N 5.181 123.334 119.070 -1.530 0.000 3.221 108 H HA 0.298 4.854 4.556 0.000 0.000 0.324 108 H C 0.368 175.155 175.328 -0.900 0.000 1.212 108 H CA -0.211 55.150 56.048 -1.145 0.000 1.624 108 H CB 1.162 30.656 29.762 -0.447 0.000 1.899 108 H HN 0.828 nan 8.280 nan 0.000 0.538 109 A N 3.814 126.263 122.820 -0.618 0.000 2.082 109 A HA -0.336 3.985 4.320 0.000 0.000 0.224 109 A C 2.347 180.224 177.584 0.489 0.000 1.179 109 A CA 3.021 55.151 52.037 0.156 0.000 0.670 109 A CB -0.534 18.788 19.000 0.537 0.000 0.817 109 A HN 0.797 nan 8.150 nan 0.000 0.475 110 R N -2.403 118.523 120.500 0.710 0.000 2.142 110 R HA 0.342 4.683 4.340 0.000 0.000 0.204 110 R C 1.849 178.357 176.300 0.347 0.000 1.059 110 R CA 1.221 57.625 56.100 0.506 0.000 1.055 110 R CB -0.974 29.700 30.300 0.623 0.000 0.976 110 R HN 0.478 nan 8.270 nan 0.000 0.483 111 F N 1.661 121.463 119.950 -0.246 0.000 2.293 111 F HA 0.123 4.650 4.527 0.000 0.000 0.297 111 F C 2.373 178.087 175.800 -0.143 0.000 1.089 111 F CA 1.131 58.940 58.000 -0.319 0.000 1.377 111 F CB -0.291 38.342 39.000 -0.611 0.000 1.051 111 F HN 0.108 nan 8.300 nan 0.000 0.511 112 S N -0.257 115.493 115.700 0.083 0.000 2.522 112 S HA 0.204 4.674 4.470 0.000 0.000 0.227 112 S C 1.186 175.872 174.600 0.143 0.000 0.986 112 S CA 0.240 58.489 58.200 0.080 0.000 0.929 112 S CB -0.637 62.419 63.200 -0.240 0.000 0.769 112 S HN 0.211 nan 8.310 nan 0.000 0.529 113 A N 1.932 124.752 122.820 0.001 0.000 2.540 113 A HA 0.275 4.595 4.320 0.000 0.000 0.239 113 A C 1.505 178.986 177.584 -0.171 0.000 1.061 113 A CA 0.536 52.378 52.037 -0.324 0.000 0.758 113 A CB 0.098 18.929 19.000 -0.281 0.000 0.991 113 A HN 0.421 nan 8.150 nan 0.000 0.502 114 T N -0.925 113.515 114.554 -0.189 0.000 3.023 114 T HA 0.550 4.901 4.350 0.000 0.000 0.249 114 T C 0.432 175.066 174.700 -0.109 0.000 1.050 114 T CA 0.872 62.917 62.100 -0.093 0.000 1.088 114 T CB -0.030 68.813 68.868 -0.041 0.000 0.946 114 T HN 2.099 nan 8.240 nan 0.000 0.480 115 A N 0.420 123.153 122.820 -0.146 0.000 2.590 115 A HA 0.728 5.048 4.320 0.000 0.000 0.296 115 A C -1.319 176.195 177.584 -0.116 0.000 1.050 115 A CA -1.205 50.759 52.037 -0.122 0.000 0.697 115 A CB 1.156 20.105 19.000 -0.085 0.000 1.277 115 A HN 0.345 nan 8.150 nan 0.000 0.411 116 R N 0.153 120.610 120.500 -0.072 0.000 2.832 116 R HA 0.826 5.166 4.340 0.000 0.000 0.271 116 R C -0.285 176.074 176.300 0.098 0.000 0.996 116 R CA -0.816 55.278 56.100 -0.010 0.000 0.977 116 R CB 2.336 32.674 30.300 0.062 0.000 1.168 116 R HN 0.734 nan 8.270 nan 0.000 0.482 117 R N 1.775 122.286 120.500 0.018 0.000 2.621 117 R HA 0.382 4.722 4.340 0.000 0.000 0.284 117 R C -1.558 174.700 176.300 -0.071 0.000 0.998 117 R CA -0.515 55.652 56.100 0.111 0.000 0.895 117 R CB 1.193 31.558 30.300 0.107 0.000 1.195 117 R HN 0.568 nan 8.270 nan 0.000 0.450 118 Y N 1.299 121.671 120.300 0.120 0.000 2.630 118 Y HA 0.600 5.150 4.550 0.000 0.000 0.337 118 Y C 0.050 175.982 175.900 0.055 0.000 1.051 118 Y CA -0.854 57.275 58.100 0.049 0.000 1.121 118 Y CB 2.174 40.593 38.460 -0.069 0.000 1.299 118 Y HN 0.324 nan 8.280 nan 0.000 0.498 119 R N 0.570 121.235 120.500 0.274 0.000 2.651 119 R HA 0.390 4.730 4.340 0.000 0.000 0.278 119 R C -2.179 174.292 176.300 0.285 0.000 1.010 119 R CA -1.052 55.162 56.100 0.189 0.000 0.896 119 R CB 2.597 32.948 30.300 0.085 0.000 1.211 119 R HN 0.755 nan 8.270 nan 0.000 0.456 120 Y N 3.074 123.410 120.300 0.060 0.000 2.376 120 Y HA 0.430 4.980 4.550 0.000 0.000 0.340 120 Y C -0.734 175.213 175.900 0.078 0.000 0.965 120 Y CA -1.107 57.036 58.100 0.073 0.000 1.078 120 Y CB 1.316 39.776 38.460 -0.000 0.000 1.193 120 Y HN 0.359 nan 8.280 nan 0.000 0.452 121 I N 7.902 128.345 120.570 -0.212 0.000 2.328 121 I HA 0.313 4.483 4.170 0.000 0.000 0.287 121 I C -0.436 175.575 176.117 -0.178 0.000 1.012 121 I CA -0.492 60.752 61.300 -0.094 0.000 1.195 121 I CB 0.795 38.801 38.000 0.009 0.000 1.350 121 I HN 0.544 nan 8.210 nan 0.000 0.464 122 I N 6.503 127.052 120.570 -0.036 0.000 2.377 122 I HA 0.202 4.372 4.170 0.000 0.000 0.293 122 I C -0.685 175.483 176.117 0.084 0.000 0.987 122 I CA -0.973 60.321 61.300 -0.009 0.000 1.185 122 I CB 1.665 39.660 38.000 -0.009 0.000 1.341 122 I HN 0.372 nan 8.210 nan 0.000 0.455 123 Y N 6.327 126.584 120.300 -0.072 0.000 2.425 123 Y HA 0.262 4.812 4.550 0.000 0.000 0.347 123 Y C -0.011 175.882 175.900 -0.012 0.000 0.976 123 Y CA -0.926 57.052 58.100 -0.203 0.000 1.190 123 Y CB 0.601 38.899 38.460 -0.270 0.000 1.136 123 Y HN 0.512 nan 8.280 nan 0.000 0.517 124 N N 4.720 123.245 118.700 -0.290 0.000 2.949 124 N HA 0.155 4.895 4.740 0.000 0.000 0.243 124 N C -1.871 173.498 175.510 -0.234 0.000 1.113 124 N CA -0.148 52.821 53.050 -0.137 0.000 0.980 124 N CB -0.297 38.170 38.487 -0.034 0.000 1.256 124 N HN 0.692 nan 8.380 nan 0.000 0.508 125 H N 0.008 118.824 119.070 -0.424 0.000 2.974 125 H HA 0.325 4.881 4.556 0.000 0.000 0.366 125 H C 0.053 175.408 175.328 0.046 0.000 1.155 125 H CA -0.859 54.985 56.048 -0.340 0.000 1.186 125 H CB 1.123 30.423 29.762 -0.770 0.000 1.799 125 H HN 0.204 nan 8.280 nan 0.000 0.541 126 R N 3.268 123.482 120.500 -0.477 0.000 2.366 126 R HA 0.160 4.500 4.340 0.000 0.000 0.201 126 R C -0.590 175.505 176.300 -0.343 0.000 1.057 126 R CA 0.565 56.502 56.100 -0.272 0.000 1.086 126 R CB -0.348 29.845 30.300 -0.178 0.000 0.914 126 R HN 0.478 nan 8.270 nan 0.000 0.476 127 L N 0.397 121.255 121.223 -0.609 0.000 2.445 127 L HA 0.387 4.727 4.340 0.000 0.000 0.262 127 L C -0.223 176.754 176.870 0.178 0.000 0.974 127 L CA -1.181 53.622 54.840 -0.062 0.000 0.822 127 L CB 2.194 44.233 42.059 -0.032 0.000 1.339 127 L HN 0.024 nan 8.230 nan 0.000 0.409 128 R N 3.243 123.929 120.500 0.311 0.000 2.758 128 R HA 0.195 4.535 4.340 0.000 0.000 0.263 128 R C -2.410 173.930 176.300 0.066 0.000 1.010 128 R CA -0.401 55.770 56.100 0.117 0.000 1.114 128 R CB 0.459 30.907 30.300 0.246 0.000 0.985 128 R HN 0.330 nan 8.270 nan 0.000 0.439 129 P HA 0.278 nan 4.420 nan 0.000 0.295 129 P C -1.365 175.863 177.300 -0.120 0.000 1.319 129 P CA -0.522 62.430 63.100 -0.248 0.000 0.940 129 P CB 2.311 33.530 31.700 -0.802 0.000 1.192 130 A N 2.068 124.832 122.820 -0.093 0.000 2.050 130 A HA 0.221 4.541 4.320 0.000 0.000 0.214 130 A C 0.647 178.206 177.584 -0.041 0.000 1.577 130 A CA 0.478 52.492 52.037 -0.037 0.000 0.752 130 A CB -0.843 18.152 19.000 -0.007 0.000 1.220 130 A HN 0.365 nan 8.150 nan 0.000 0.543 131 V N 1.226 121.117 119.914 -0.039 0.000 2.644 131 V HA 0.048 4.168 4.120 0.000 0.000 0.305 131 V C 1.047 177.122 176.094 -0.032 0.000 1.053 131 V CA 1.098 63.386 62.300 -0.021 0.000 1.186 131 V CB 0.248 32.072 31.823 0.001 0.000 0.895 131 V HN 0.784 nan 8.190 nan 0.000 0.490 132 L N 4.419 125.631 121.223 -0.018 0.000 4.040 132 L HA -0.244 4.096 4.340 0.000 0.000 0.410 132 L C 1.899 178.769 176.870 -0.000 0.000 1.187 132 L CA 1.537 56.372 54.840 -0.009 0.000 0.956 132 L CB -1.409 40.651 42.059 0.001 0.000 2.022 132 L HN 0.977 nan 8.230 nan 0.000 0.897 133 S N 0.034 115.727 115.700 -0.011 0.000 2.381 133 S HA -0.272 4.199 4.470 0.000 0.000 0.230 133 S C 1.848 176.471 174.600 0.039 0.000 1.052 133 S CA 2.526 60.726 58.200 -0.000 0.000 1.068 133 S CB -0.065 63.140 63.200 0.009 0.000 0.918 133 S HN 0.784 nan 8.310 nan 0.000 0.448 134 K N 0.071 120.499 120.400 0.048 0.000 2.437 134 K HA 0.457 4.777 4.320 0.000 0.000 0.198 134 K C 1.317 178.016 176.600 0.165 0.000 1.024 134 K CA 0.634 56.977 56.287 0.094 0.000 1.148 134 K CB -0.631 31.915 32.500 0.076 0.000 0.860 134 K HN 0.531 nan 8.250 nan 0.000 0.515 135 G N -0.054 108.833 108.800 0.144 0.000 3.044 135 G HA2 0.383 4.343 3.960 0.000 0.000 0.223 135 G HA3 0.383 4.343 3.960 0.000 0.000 0.223 135 G C 0.279 175.397 174.900 0.362 0.000 1.123 135 G CA 0.811 46.081 45.100 0.283 0.000 0.765 135 G HN 0.834 nan 8.290 nan 0.000 0.546 136 V N -3.061 116.964 119.914 0.184 0.000 3.049 136 V HA 0.724 4.844 4.120 0.000 0.000 0.309 136 V C -0.625 175.498 176.094 0.049 0.000 1.148 136 V CA -0.861 61.505 62.300 0.109 0.000 0.990 136 V CB 1.389 33.279 31.823 0.112 0.000 1.039 136 V HN -0.105 nan 8.190 nan 0.000 0.430 137 T N 2.230 116.770 114.554 -0.023 0.000 2.856 137 T HA 0.369 4.719 4.350 0.000 0.000 0.292 137 T C -0.399 174.406 174.700 0.175 0.000 0.980 137 T CA 0.115 62.238 62.100 0.039 0.000 1.091 137 T CB 0.099 68.944 68.868 -0.038 0.000 0.936 137 T HN 0.942 nan 8.240 nan 0.000 0.503 138 H N 2.584 121.699 119.070 0.074 0.000 2.652 138 H HA 0.413 4.970 4.556 0.000 0.000 0.298 138 H C -1.232 174.064 175.328 -0.054 0.000 1.076 138 H CA -0.807 55.294 56.048 0.089 0.000 1.360 138 H CB 0.264 30.078 29.762 0.087 0.000 1.421 138 H HN 0.445 nan 8.280 nan 0.000 0.464 139 F N 5.808 125.816 119.950 0.098 0.000 2.467 139 F HA 0.153 4.681 4.527 0.000 0.000 0.336 139 F C -0.710 174.989 175.800 -0.168 0.000 1.123 139 F CA -0.653 57.218 58.000 -0.215 0.000 0.964 139 F CB 0.626 39.588 39.000 -0.063 0.000 1.136 139 F HN 0.585 nan 8.300 nan 0.000 0.447 140 Y N 1.287 121.471 120.300 -0.194 0.000 2.277 140 Y HA 0.008 4.558 4.550 0.000 0.000 0.258 140 Y C 0.845 176.754 175.900 0.015 0.000 1.056 140 Y CA 0.160 58.176 58.100 -0.141 0.000 1.057 140 Y CB -1.305 36.994 38.460 -0.268 0.000 1.018 140 Y HN 0.391 nan 8.280 nan 0.000 0.471 141 E N 2.840 123.138 120.200 0.163 0.000 2.892 141 E HA -0.134 4.216 4.350 0.000 0.000 0.273 141 E C -2.395 174.367 176.600 0.270 0.000 0.921 141 E CA -0.744 55.762 56.400 0.176 0.000 0.968 141 E CB -0.356 29.434 29.700 0.149 0.000 0.941 141 E HN 0.114 nan 8.360 nan 0.000 0.492 142 P HA -0.027 nan 4.420 nan 0.000 0.266 142 P C -0.661 176.746 177.300 0.178 0.000 1.195 142 P CA 0.551 63.740 63.100 0.149 0.000 0.768 142 P CB 0.509 32.265 31.700 0.093 0.000 0.838 143 L N 2.305 123.601 121.223 0.123 0.000 2.322 143 L HA 0.494 4.834 4.340 0.000 0.000 0.269 143 L C 0.402 177.326 176.870 0.091 0.000 1.012 143 L CA -0.507 54.381 54.840 0.080 0.000 0.815 143 L CB 1.461 43.503 42.059 -0.028 0.000 1.295 143 L HN 0.268 nan 8.230 nan 0.000 0.438 144 D N 0.901 121.353 120.400 0.087 0.000 2.464 144 D HA 0.304 4.945 4.640 0.000 0.000 0.243 144 D C 0.577 176.909 176.300 0.053 0.000 1.104 144 D CA -0.293 53.764 54.000 0.095 0.000 0.883 144 D CB 2.061 42.950 40.800 0.148 0.000 1.050 144 D HN 0.621 nan 8.370 nan 0.000 0.524 145 A N 3.924 126.776 122.820 0.054 0.000 2.032 145 A HA -0.195 4.125 4.320 0.000 0.000 0.221 145 A C 1.795 179.432 177.584 0.089 0.000 1.165 145 A CA 1.243 53.318 52.037 0.062 0.000 0.645 145 A CB -0.020 19.017 19.000 0.061 0.000 0.807 145 A HN 0.484 nan 8.150 nan 0.000 0.453 146 E N 0.003 120.245 120.200 0.070 0.000 2.051 146 E HA -0.089 4.261 4.350 0.000 0.000 0.189 146 E C 2.256 178.891 176.600 0.058 0.000 0.979 146 E CA 0.897 57.333 56.400 0.059 0.000 0.803 146 E CB -0.439 29.281 29.700 0.033 0.000 0.761 146 E HN 0.650 nan 8.360 nan 0.000 0.451 147 R N 0.210 120.730 120.500 0.033 0.000 2.080 147 R HA -0.034 4.306 4.340 0.000 0.000 0.236 147 R C 2.605 178.927 176.300 0.037 0.000 1.137 147 R CA 1.545 57.648 56.100 0.005 0.000 0.943 147 R CB -0.403 29.847 30.300 -0.083 0.000 0.846 147 R HN 0.186 nan 8.270 nan 0.000 0.431 148 M N -0.332 119.289 119.600 0.036 0.000 2.110 148 M HA -0.267 4.213 4.480 0.000 0.000 0.257 148 M C 2.509 178.862 176.300 0.089 0.000 1.071 148 M CA 1.726 57.051 55.300 0.040 0.000 1.096 148 M CB -0.736 31.871 32.600 0.011 0.000 1.300 148 M HN 0.282 nan 8.290 nan 0.000 0.411 149 H N 0.902 119.973 119.070 0.002 0.000 2.265 149 H HA -0.117 4.439 4.556 0.000 0.000 0.295 149 H C 2.095 177.429 175.328 0.011 0.000 1.084 149 H CA 2.050 58.103 56.048 0.008 0.000 1.261 149 H CB -0.246 29.524 29.762 0.014 0.000 1.360 149 H HN 0.269 nan 8.280 nan 0.000 0.487 150 R N 0.043 120.674 120.500 0.219 0.000 2.127 150 R HA -0.176 4.165 4.340 0.000 0.000 0.228 150 R C 2.600 178.969 176.300 0.115 0.000 1.125 150 R CA 1.488 57.654 56.100 0.110 0.000 0.904 150 R CB -0.860 29.462 30.300 0.036 0.000 0.831 150 R HN 0.395 nan 8.270 nan 0.000 0.431 151 A N 1.327 124.199 122.820 0.087 0.000 1.915 151 A HA -0.206 4.114 4.320 0.000 0.000 0.220 151 A C 1.869 179.497 177.584 0.074 0.000 1.198 151 A CA 2.028 54.112 52.037 0.079 0.000 0.647 151 A CB -0.729 18.322 19.000 0.084 0.000 0.825 151 A HN 0.506 nan 8.150 nan 0.000 0.456 152 A N -1.329 121.532 122.820 0.068 0.000 2.916 152 A HA 0.346 4.667 4.320 0.000 0.000 0.254 152 A C 1.005 178.620 177.584 0.051 0.000 1.544 152 A CA 0.063 52.116 52.037 0.026 0.000 1.224 152 A CB -0.248 18.732 19.000 -0.033 0.000 1.012 152 A HN 0.435 nan 8.150 nan 0.000 0.636 153 Q N -1.183 118.666 119.800 0.082 0.000 2.127 153 Q HA 0.061 4.401 4.340 0.000 0.000 0.222 153 Q C 1.146 177.187 176.000 0.069 0.000 0.794 153 Q CA 0.648 56.509 55.803 0.096 0.000 1.010 153 Q CB 0.415 29.234 28.738 0.135 0.000 1.170 153 Q HN 0.923 nan 8.270 nan 0.000 0.479 154 C N -2.193 117.138 119.300 0.053 0.000 2.926 154 C HA 0.389 4.849 4.460 0.000 0.000 0.272 154 C C 1.754 176.760 174.990 0.027 0.000 1.249 154 C CA -0.361 58.678 59.018 0.035 0.000 1.691 154 C CB -0.988 26.765 27.740 0.022 0.000 1.983 154 C HN 0.202 nan 8.230 nan 0.000 0.615 155 L N 0.717 121.978 121.223 0.063 0.000 2.591 155 L HA 0.255 4.595 4.340 0.000 0.000 0.228 155 L C 0.985 177.966 176.870 0.184 0.000 1.133 155 L CA 0.217 55.138 54.840 0.134 0.000 0.880 155 L CB -0.292 41.902 42.059 0.224 0.000 1.033 155 L HN 0.386 nan 8.230 nan 0.000 0.450 156 L N 1.176 122.463 121.223 0.106 0.000 2.367 156 L HA 0.484 4.824 4.340 0.000 0.000 0.275 156 L C 0.688 177.616 176.870 0.096 0.000 1.129 156 L CA 0.370 55.272 54.840 0.105 0.000 0.839 156 L CB 0.404 42.513 42.059 0.084 0.000 1.133 156 L HN 0.272 nan 8.230 nan 0.000 0.453 157 G N 3.816 112.684 108.800 0.113 0.000 2.592 157 G HA2 -0.155 3.805 3.960 0.000 0.000 0.684 157 G HA3 -0.155 3.805 3.960 0.000 0.000 0.684 157 G C -0.826 174.161 174.900 0.145 0.000 1.291 157 G CA -0.910 44.253 45.100 0.105 0.000 0.891 157 G HN 0.572 nan 8.290 nan 0.000 0.544 158 E N 1.341 121.635 120.200 0.157 0.000 2.351 158 E HA 0.212 4.562 4.350 0.000 0.000 0.266 158 E C 0.329 177.107 176.600 0.298 0.000 1.031 158 E CA 0.343 56.898 56.400 0.258 0.000 0.911 158 E CB 0.376 30.214 29.700 0.229 0.000 0.986 158 E HN 0.446 nan 8.360 nan 0.000 0.446 159 N N 1.871 120.685 118.700 0.189 0.000 2.853 159 N HA 0.119 4.859 4.740 0.000 0.000 0.258 159 N C -1.211 173.789 175.510 -0.850 0.000 1.444 159 N CA -0.591 52.248 53.050 -0.351 0.000 0.837 159 N CB 1.343 39.434 38.487 -0.660 0.000 1.489 159 N HN 0.295 nan 8.380 nan 0.000 0.529 160 D N 0.982 120.581 120.400 -1.335 0.000 2.518 160 D HA 0.208 4.848 4.640 0.000 0.000 0.230 160 D C -0.163 175.742 176.300 -0.659 0.000 1.138 160 D CA -0.439 52.771 54.000 -1.316 0.000 0.964 160 D CB -0.517 39.456 40.800 -1.378 0.000 1.011 160 D HN 0.304 nan 8.370 nan 0.000 0.517 161 F N 1.535 121.321 119.950 -0.275 0.000 2.708 161 F HA -0.044 4.483 4.527 0.000 0.000 0.299 161 F C 2.231 177.985 175.800 -0.077 0.000 1.289 161 F CA 0.233 58.205 58.000 -0.048 0.000 1.444 161 F CB -0.442 38.600 39.000 0.071 0.000 1.086 161 F HN 0.210 nan 8.300 nan 0.000 0.528 162 T N -0.809 113.688 114.554 -0.096 0.000 2.570 162 T HA -0.277 4.073 4.350 0.000 0.000 0.266 162 T C 2.288 176.920 174.700 -0.113 0.000 1.071 162 T CA 2.143 64.185 62.100 -0.096 0.000 1.172 162 T CB -0.395 68.380 68.868 -0.155 0.000 0.864 162 T HN 0.334 nan 8.240 nan 0.000 0.421 163 S N 0.820 116.366 115.700 -0.257 0.000 2.407 163 S HA -0.111 4.359 4.470 0.000 0.000 0.235 163 S C 1.404 175.756 174.600 -0.413 0.000 1.036 163 S CA 1.230 59.176 58.200 -0.423 0.000 1.013 163 S CB -0.445 62.329 63.200 -0.710 0.000 0.820 163 S HN 0.448 nan 8.310 nan 0.000 0.476 164 F N 0.818 120.774 119.950 0.009 0.000 2.727 164 F HA 0.333 4.860 4.527 0.000 0.000 0.302 164 F C 1.111 176.929 175.800 0.031 0.000 1.097 164 F CA -0.440 57.584 58.000 0.041 0.000 1.330 164 F CB -0.008 39.081 39.000 0.149 0.000 1.084 164 F HN -0.045 nan 8.300 nan 0.000 0.578 165 R N 1.143 121.734 120.500 0.152 0.000 2.404 165 R HA 0.661 5.001 4.340 0.000 0.000 0.291 165 R C -0.107 176.192 176.300 -0.002 0.000 1.025 165 R CA -0.486 55.665 56.100 0.086 0.000 0.991 165 R CB 0.921 31.263 30.300 0.071 0.000 1.053 165 R HN 0.081 nan 8.270 nan 0.000 0.479 166 A N 3.177 125.943 122.820 -0.090 0.000 2.477 166 A HA 0.134 4.454 4.320 0.000 0.000 0.246 166 A C 1.483 178.935 177.584 -0.220 0.000 1.078 166 A CA -0.240 51.627 52.037 -0.284 0.000 0.770 166 A CB 0.453 18.888 19.000 -0.943 0.000 1.011 166 A HN 0.778 nan 8.150 nan 0.000 0.494 167 V N -0.032 119.778 119.914 -0.173 0.000 2.392 167 V HA -0.176 3.944 4.120 0.000 0.000 0.249 167 V C 2.166 178.193 176.094 -0.111 0.000 1.059 167 V CA 2.396 64.630 62.300 -0.111 0.000 1.051 167 V CB -2.017 29.759 31.823 -0.079 0.000 0.658 167 V HN 1.050 nan 8.190 nan 0.000 0.455 168 Q N -0.597 119.095 119.800 -0.180 0.000 2.292 168 Q HA 0.267 4.607 4.340 0.000 0.000 0.235 168 Q C 0.956 176.961 176.000 0.009 0.000 0.910 168 Q CA 0.686 56.430 55.803 -0.099 0.000 0.952 168 Q CB -1.475 27.195 28.738 -0.113 0.000 1.089 168 Q HN 0.848 nan 8.270 nan 0.000 0.431 169 C N -0.234 119.067 119.300 0.000 0.000 2.640 169 C HA 0.268 4.728 4.460 0.000 0.000 0.330 169 C C 1.431 176.465 174.990 0.074 0.000 1.416 169 C CA 0.287 59.363 59.018 0.096 0.000 2.396 169 C CB 1.077 28.852 27.740 0.058 0.000 2.330 169 C HN 0.765 nan 8.230 nan 0.000 0.704 170 Q N -0.050 119.786 119.800 0.059 0.000 2.179 170 Q HA 0.138 4.478 4.340 0.000 0.000 0.244 170 Q C 0.646 176.661 176.000 0.025 0.000 0.808 170 Q CA 0.149 55.973 55.803 0.035 0.000 0.955 170 Q CB 0.426 29.177 28.738 0.022 0.000 1.141 170 Q HN 0.895 nan 8.270 nan 0.000 0.485 171 S N -0.003 115.716 115.700 0.032 0.000 2.632 171 S HA 0.308 4.778 4.470 0.000 0.000 0.267 171 S C 0.828 175.450 174.600 0.037 0.000 1.276 171 S CA -0.431 57.787 58.200 0.030 0.000 0.998 171 S CB 2.060 65.285 63.200 0.043 0.000 0.953 171 S HN 0.155 nan 8.310 nan 0.000 0.547 172 R N 0.551 121.072 120.500 0.035 0.000 2.161 172 R HA 0.148 4.488 4.340 0.000 0.000 0.213 172 R C 0.746 177.088 176.300 0.070 0.000 1.055 172 R CA 1.222 57.346 56.100 0.040 0.000 0.996 172 R CB -0.404 29.911 30.300 0.026 0.000 0.901 172 R HN 0.766 nan 8.270 nan 0.000 0.456 173 T N -0.598 114.013 114.554 0.096 0.000 2.893 173 T HA 0.446 4.796 4.350 0.000 0.000 0.291 173 T C -2.483 172.322 174.700 0.174 0.000 1.028 173 T CA -2.512 59.691 62.100 0.173 0.000 0.995 173 T CB 2.039 71.049 68.868 0.236 0.000 1.051 173 T HN 0.044 nan 8.240 nan 0.000 0.470 174 P HA 0.256 nan 4.420 nan 0.000 0.258 174 P C -0.767 176.563 177.300 0.050 0.000 1.416 174 P CA -0.354 62.789 63.100 0.072 0.000 0.927 174 P CB -0.140 31.541 31.700 -0.033 0.000 1.444 175 W N 1.343 122.698 121.300 0.092 0.000 2.438 175 W HA 0.485 5.145 4.660 0.000 0.000 0.324 175 W C 0.822 177.418 176.519 0.128 0.000 1.119 175 W CA -0.075 57.332 57.345 0.103 0.000 1.221 175 W CB 1.173 30.657 29.460 0.040 0.000 1.253 175 W HN -0.239 nan 8.180 nan 0.000 0.555 176 R N 1.724 122.485 120.500 0.436 0.000 2.663 176 R HA 0.161 4.502 4.340 0.000 0.000 0.267 176 R C -1.568 174.904 176.300 0.287 0.000 1.038 176 R CA -1.269 54.994 56.100 0.271 0.000 0.886 176 R CB 1.776 32.158 30.300 0.136 0.000 1.249 176 R HN 0.467 nan 8.270 nan 0.000 0.463 177 N N 0.835 119.610 118.700 0.126 0.000 2.501 177 N HA 0.206 4.946 4.740 0.000 0.000 0.245 177 N C -1.147 174.384 175.510 0.035 0.000 0.974 177 N CA -0.303 52.814 53.050 0.111 0.000 0.941 177 N CB 1.176 39.700 38.487 0.062 0.000 1.122 177 N HN 0.268 nan 8.380 nan 0.000 0.507 178 V N 5.259 125.234 119.914 0.102 0.000 2.455 178 V HA 0.094 4.214 4.120 0.000 0.000 0.273 178 V C 1.299 177.428 176.094 0.058 0.000 1.045 178 V CA -0.243 62.080 62.300 0.037 0.000 0.976 178 V CB 0.816 32.708 31.823 0.115 0.000 0.993 178 V HN 0.756 nan 8.190 nan 0.000 0.475 179 M N 4.100 123.730 119.600 0.050 0.000 2.073 179 M HA 0.063 4.543 4.480 0.000 0.000 0.259 179 M C 0.762 177.167 176.300 0.175 0.000 1.079 179 M CA 1.558 56.918 55.300 0.100 0.000 1.131 179 M CB -0.192 32.470 32.600 0.103 0.000 1.316 179 M HN 0.889 nan 8.290 nan 0.000 0.415 180 H N -1.552 117.531 119.070 0.021 0.000 2.930 180 H HA 0.611 5.167 4.556 0.000 0.000 0.371 180 H C -1.686 173.655 175.328 0.023 0.000 1.169 180 H CA -1.550 54.516 56.048 0.028 0.000 1.157 180 H CB 1.369 31.148 29.762 0.029 0.000 1.789 180 H HN 0.286 nan 8.280 nan 0.000 0.547 181 I N 3.486 123.913 120.570 -0.239 0.000 2.588 181 I HA 0.261 4.431 4.170 0.000 0.000 0.278 181 I C -1.782 174.156 176.117 -0.298 0.000 1.144 181 I CA -0.400 60.707 61.300 -0.322 0.000 1.074 181 I CB 0.639 38.537 38.000 -0.170 0.000 1.235 181 I HN 0.450 nan 8.210 nan 0.000 0.472 182 N N 6.032 124.538 118.700 -0.325 0.000 2.361 182 N HA 0.530 5.270 4.740 0.000 0.000 0.302 182 N C -1.018 174.283 175.510 -0.347 0.000 1.074 182 N CA -0.431 52.364 53.050 -0.425 0.000 0.850 182 N CB 2.993 41.434 38.487 -0.076 0.000 1.228 182 N HN 0.228 nan 8.380 nan 0.000 0.491 183 V N 1.337 120.971 119.914 -0.466 0.000 2.378 183 V HA 0.467 4.587 4.120 0.000 0.000 0.288 183 V C 0.561 176.671 176.094 0.026 0.000 1.016 183 V CA -0.563 61.655 62.300 -0.137 0.000 0.840 183 V CB 1.070 32.836 31.823 -0.095 0.000 0.994 183 V HN 0.864 nan 8.190 nan 0.000 0.431 184 T N 2.240 116.841 114.554 0.080 0.000 2.807 184 T HA 0.777 5.127 4.350 0.000 0.000 0.277 184 T C -0.490 174.268 174.700 0.097 0.000 1.006 184 T CA -0.984 61.171 62.100 0.092 0.000 1.006 184 T CB 2.356 71.291 68.868 0.111 0.000 1.274 184 T HN 0.613 nan 8.240 nan 0.000 0.569 185 R N 0.740 121.230 120.500 -0.018 0.000 2.512 185 R HA 0.389 4.729 4.340 0.000 0.000 0.291 185 R C -1.861 174.382 176.300 -0.095 0.000 1.097 185 R CA -0.567 55.565 56.100 0.052 0.000 0.940 185 R CB 0.823 31.151 30.300 0.046 0.000 1.198 185 R HN 0.897 nan 8.270 nan 0.000 0.429 186 H N 2.580 121.723 119.070 0.120 0.000 2.551 186 H HA 0.462 5.019 4.556 0.000 0.000 0.321 186 H C 0.910 176.349 175.328 0.186 0.000 1.028 186 H CA 0.563 56.678 56.048 0.112 0.000 1.215 186 H CB 1.859 31.661 29.762 0.067 0.000 1.414 186 H HN 1.031 nan 8.280 nan 0.000 0.480 187 G N 3.905 112.840 108.800 0.226 0.000 2.578 187 G HA2 -0.272 3.688 3.960 0.000 0.000 0.284 187 G HA3 -0.272 3.688 3.960 0.000 0.000 0.284 187 G C -1.319 173.722 174.900 0.235 0.000 1.283 187 G CA -0.156 45.083 45.100 0.232 0.000 0.944 187 G HN 0.621 nan 8.290 nan 0.000 0.558 188 P HA 0.061 nan 4.420 nan 0.000 0.244 188 P C -0.185 177.119 177.300 0.006 0.000 1.211 188 P CA 0.822 63.944 63.100 0.037 0.000 0.760 188 P CB -0.089 31.551 31.700 -0.100 0.000 0.961 189 Y N -0.318 120.072 120.300 0.149 0.000 2.310 189 Y HA 0.303 4.853 4.550 0.000 0.000 0.326 189 Y C 0.798 176.783 175.900 0.141 0.000 1.151 189 Y CA -0.794 57.407 58.100 0.168 0.000 1.195 189 Y CB 1.382 39.940 38.460 0.164 0.000 1.210 189 Y HN -0.355 nan 8.280 nan 0.000 0.483 190 V N 4.574 124.625 119.914 0.229 0.000 2.407 190 V HA 0.387 4.507 4.120 0.000 0.000 0.291 190 V C -0.607 175.583 176.094 0.159 0.000 1.018 190 V CA -0.908 61.490 62.300 0.164 0.000 0.842 190 V CB 1.315 33.177 31.823 0.064 0.000 0.996 190 V HN 0.511 nan 8.190 nan 0.000 0.426 191 V N 5.615 125.642 119.914 0.188 0.000 2.472 191 V HA 0.505 4.625 4.120 0.000 0.000 0.290 191 V C -0.099 176.058 176.094 0.105 0.000 1.037 191 V CA -0.610 61.769 62.300 0.133 0.000 0.908 191 V CB 1.951 33.842 31.823 0.113 0.000 0.985 191 V HN 0.592 nan 8.190 nan 0.000 0.454 192 V N 3.701 123.678 119.914 0.105 0.000 2.357 192 V HA 0.430 4.550 4.120 0.000 0.000 0.284 192 V C -0.394 175.727 176.094 0.045 0.000 1.018 192 V CA -0.457 61.878 62.300 0.057 0.000 0.841 192 V CB 1.606 33.473 31.823 0.072 0.000 0.991 192 V HN 0.902 nan 8.190 nan 0.000 0.437 193 D N 4.716 125.106 120.400 -0.017 0.000 2.308 193 D HA 0.616 5.256 4.640 0.000 0.000 0.242 193 D C -1.077 175.109 176.300 -0.190 0.000 1.059 193 D CA -0.169 53.816 54.000 -0.024 0.000 0.830 193 D CB 2.130 42.955 40.800 0.042 0.000 1.161 193 D HN 0.527 nan 8.370 nan 0.000 0.494 194 I N 2.302 122.807 120.570 -0.109 0.000 2.994 194 I HA 0.479 4.649 4.170 0.000 0.000 0.306 194 I C -1.653 174.498 176.117 0.056 0.000 1.195 194 I CA -0.724 60.479 61.300 -0.162 0.000 1.001 194 I CB 2.245 40.233 38.000 -0.021 0.000 1.244 194 I HN 0.269 nan 8.210 nan 0.000 0.437 195 K N 4.727 125.170 120.400 0.072 0.000 2.557 195 K HA 0.847 5.167 4.320 0.000 0.000 0.261 195 K C -2.276 174.317 176.600 -0.012 0.000 0.932 195 K CA -0.446 55.947 56.287 0.178 0.000 0.829 195 K CB 2.157 34.861 32.500 0.340 0.000 1.358 195 K HN 0.783 nan 8.250 nan 0.000 0.430 196 A N 2.046 124.729 122.820 -0.228 0.000 2.599 196 A HA 0.256 4.577 4.320 0.000 0.000 0.294 196 A C 0.260 177.627 177.584 -0.363 0.000 1.055 196 A CA -0.502 51.320 52.037 -0.358 0.000 0.683 196 A CB 1.021 19.647 19.000 -0.623 0.000 1.278 196 A HN 0.947 nan 8.150 nan 0.000 0.412 197 N N 0.865 119.429 118.700 -0.226 0.000 2.089 197 N HA -0.064 4.676 4.740 0.000 0.000 0.198 197 N C 0.680 176.063 175.510 -0.212 0.000 1.017 197 N CA 2.519 55.466 53.050 -0.171 0.000 0.880 197 N CB -0.414 38.007 38.487 -0.110 0.000 1.042 197 N HN 1.879 nan 8.380 nan 0.000 0.446 198 A N -1.527 121.107 122.820 -0.310 0.000 2.536 198 A HA 0.712 5.032 4.320 0.000 0.000 0.293 198 A C -1.703 175.659 177.584 -0.369 0.000 1.119 198 A CA -0.848 51.049 52.037 -0.233 0.000 0.654 198 A CB 0.401 19.336 19.000 -0.108 0.000 1.291 198 A HN 0.098 nan 8.150 nan 0.000 0.439 199 F N -0.824 119.110 119.950 -0.028 0.000 2.620 199 F HA 0.623 5.150 4.527 0.000 0.000 0.320 199 F C 0.409 176.176 175.800 -0.055 0.000 1.069 199 F CA -0.653 57.306 58.000 -0.068 0.000 0.953 199 F CB 2.357 41.311 39.000 -0.077 0.000 1.322 199 F HN 0.639 nan 8.300 nan 0.000 0.479 200 V N -1.306 118.727 119.914 0.197 0.000 2.966 200 V HA 0.459 4.579 4.120 0.000 0.000 0.317 200 V C 0.005 176.164 176.094 0.109 0.000 1.070 200 V CA -0.839 61.533 62.300 0.120 0.000 1.008 200 V CB 1.208 33.099 31.823 0.113 0.000 1.070 200 V HN 0.755 nan 8.190 nan 0.000 0.457 201 H N 1.846 120.896 119.070 -0.034 0.000 3.216 201 H HA 0.066 4.622 4.556 0.000 0.000 0.283 201 H C 1.091 176.359 175.328 -0.101 0.000 0.921 201 H CA 2.174 58.148 56.048 -0.124 0.000 1.419 201 H CB -0.755 28.876 29.762 -0.218 0.000 1.460 201 H HN 1.068 nan 8.280 nan 0.000 0.553 202 H N 1.433 120.636 119.070 0.221 0.000 4.843 202 H HA -0.412 4.144 4.556 0.000 0.000 0.075 202 H C 2.165 177.371 175.328 -0.203 0.000 0.584 202 H CA 0.928 56.974 56.048 -0.004 0.000 1.038 202 H CB -0.882 28.889 29.762 0.013 0.000 0.452 202 H HN 0.604 nan 8.280 nan 0.000 0.765 203 M N 0.332 119.927 119.600 -0.009 0.000 3.747 203 M HA -0.436 4.044 4.480 0.000 0.000 0.292 203 M C 1.951 178.052 176.300 -0.331 0.000 0.521 203 M CA 3.334 58.541 55.300 -0.154 0.000 0.831 203 M CB -0.969 31.547 32.600 -0.139 0.000 1.702 203 M HN 0.246 nan 8.290 nan 0.000 0.588 204 V N 0.044 119.619 119.914 -0.565 0.000 2.220 204 V HA -0.438 3.682 4.120 0.000 0.000 0.250 204 V C 2.102 177.890 176.094 -0.511 0.000 1.053 204 V CA 2.959 64.899 62.300 -0.599 0.000 1.019 204 V CB -0.934 30.402 31.823 -0.813 0.000 0.646 204 V HN 0.540 nan 8.190 nan 0.000 0.455 205 R N 0.309 120.494 120.500 -0.525 0.000 2.159 205 R HA -0.245 4.095 4.340 0.000 0.000 0.252 205 R C 2.123 178.215 176.300 -0.348 0.000 1.144 205 R CA 2.108 57.900 56.100 -0.514 0.000 0.961 205 R CB -0.738 29.301 30.300 -0.434 0.000 0.877 205 R HN 0.630 nan 8.270 nan 0.000 0.444 206 N N 0.618 119.190 118.700 -0.214 0.000 2.058 206 N HA -0.142 4.598 4.740 0.000 0.000 0.191 206 N C 1.888 177.322 175.510 -0.126 0.000 1.037 206 N CA 1.272 54.282 53.050 -0.067 0.000 0.848 206 N CB -0.349 38.195 38.487 0.094 0.000 1.021 206 N HN 0.100 nan 8.380 nan 0.000 0.422 207 I N 1.463 121.841 120.570 -0.320 0.000 2.065 207 I HA -0.269 3.901 4.170 0.000 0.000 0.236 207 I C 2.443 178.393 176.117 -0.279 0.000 1.028 207 I CA 1.093 62.097 61.300 -0.492 0.000 1.299 207 I CB -1.458 36.246 38.000 -0.493 0.000 1.015 207 I HN -0.093 nan 8.210 nan 0.000 0.396 208 V N 1.283 121.018 119.914 -0.298 0.000 2.220 208 V HA -0.315 3.805 4.120 0.000 0.000 0.250 208 V C 2.728 178.754 176.094 -0.114 0.000 1.056 208 V CA 2.482 64.639 62.300 -0.237 0.000 1.016 208 V CB -1.735 29.824 31.823 -0.440 0.000 0.639 208 V HN 0.634 nan 8.190 nan 0.000 0.446 209 G N -0.281 108.452 108.800 -0.111 0.000 2.816 209 G HA2 -0.397 3.563 3.960 0.000 0.000 0.229 209 G HA3 -0.397 3.563 3.960 0.000 0.000 0.229 209 G C 1.762 176.748 174.900 0.142 0.000 1.158 209 G CA 1.941 47.061 45.100 0.033 0.000 0.761 209 G HN 0.556 nan 8.290 nan 0.000 0.636 210 S N 0.236 116.037 115.700 0.169 0.000 2.357 210 S HA 0.084 4.554 4.470 0.000 0.000 0.221 210 S C 2.249 177.025 174.600 0.293 0.000 1.031 210 S CA 0.787 59.198 58.200 0.352 0.000 0.982 210 S CB -0.332 63.056 63.200 0.312 0.000 0.853 210 S HN 0.296 nan 8.310 nan 0.000 0.458 211 L N 1.251 122.542 121.223 0.113 0.000 2.270 211 L HA -0.176 4.164 4.340 0.000 0.000 0.217 211 L C 2.301 179.181 176.870 0.017 0.000 1.107 211 L CA 1.083 55.952 54.840 0.048 0.000 0.772 211 L CB -0.348 41.678 42.059 -0.056 0.000 0.902 211 L HN 0.408 nan 8.230 nan 0.000 0.439 212 M N -1.644 117.954 119.600 -0.004 0.000 2.200 212 M HA -0.145 4.335 4.480 0.000 0.000 0.265 212 M C 2.025 178.338 176.300 0.022 0.000 1.066 212 M CA 1.171 56.362 55.300 -0.182 0.000 1.127 212 M CB -0.399 32.014 32.600 -0.311 0.000 1.379 212 M HN 0.176 nan 8.290 nan 0.000 0.420 213 E N 0.424 120.736 120.200 0.186 0.000 2.077 213 E HA -0.134 4.216 4.350 0.000 0.000 0.193 213 E C 2.204 178.850 176.600 0.075 0.000 0.989 213 E CA 1.268 57.765 56.400 0.163 0.000 0.800 213 E CB -0.452 29.308 29.700 0.100 0.000 0.746 213 E HN 0.346 nan 8.360 nan 0.000 0.452 214 V N 0.795 120.767 119.914 0.096 0.000 2.295 214 V HA -0.170 3.951 4.120 0.000 0.000 0.246 214 V C 2.375 178.424 176.094 -0.076 0.000 1.049 214 V CA 1.939 64.254 62.300 0.026 0.000 1.024 214 V CB -1.009 30.865 31.823 0.086 0.000 0.648 214 V HN 0.322 nan 8.190 nan 0.000 0.447 215 G N -0.824 107.955 108.800 -0.035 0.000 2.679 215 G HA2 0.075 4.035 3.960 0.000 0.000 0.212 215 G HA3 0.075 4.035 3.960 0.000 0.000 0.212 215 G C 1.223 176.171 174.900 0.081 0.000 1.137 215 G CA 0.736 45.816 45.100 -0.033 0.000 0.787 215 G HN 0.632 nan 8.290 nan 0.000 0.534 216 A N -0.453 122.440 122.820 0.123 0.000 2.430 216 A HA 0.440 4.760 4.320 0.000 0.000 0.243 216 A C 0.901 178.656 177.584 0.286 0.000 1.254 216 A CA 0.212 52.404 52.037 0.258 0.000 0.914 216 A CB -0.199 18.997 19.000 0.327 0.000 0.998 216 A HN 0.402 nan 8.150 nan 0.000 0.515 217 H N -0.859 118.236 119.070 0.043 0.000 2.822 217 H HA -0.186 4.370 4.556 0.000 0.000 0.295 217 H C 0.849 176.166 175.328 -0.019 0.000 1.151 217 H CA 1.248 57.304 56.048 0.013 0.000 1.151 217 H CB -2.232 27.539 29.762 0.016 0.000 1.343 217 H HN 0.744 nan 8.280 nan 0.000 0.382 218 N N -0.167 118.553 118.700 0.035 0.000 2.336 218 N HA 0.015 4.755 4.740 0.000 0.000 0.189 218 N C -0.018 175.381 175.510 -0.184 0.000 1.113 218 N CA 0.136 53.159 53.050 -0.045 0.000 0.858 218 N CB 0.413 38.881 38.487 -0.032 0.000 0.970 218 N HN 0.259 nan 8.380 nan 0.000 0.471 219 Q N -0.250 119.434 119.800 -0.194 0.000 2.482 219 Q HA 0.343 4.683 4.340 0.000 0.000 0.286 219 Q C -2.638 173.285 176.000 -0.129 0.000 1.007 219 Q CA -1.439 54.172 55.803 -0.321 0.000 0.801 219 Q CB 2.395 30.736 28.738 -0.661 0.000 1.455 219 Q HN -0.045 nan 8.270 nan 0.000 0.398 220 P HA 0.196 nan 4.420 nan 0.000 0.289 220 P C -0.018 177.331 177.300 0.082 0.000 1.299 220 P CA -0.026 63.085 63.100 0.018 0.000 0.766 220 P CB 1.322 33.053 31.700 0.051 0.000 1.226 221 E N -0.309 119.932 120.200 0.069 0.000 2.060 221 E HA -0.090 4.260 4.350 0.000 0.000 0.189 221 E C 2.117 178.797 176.600 0.133 0.000 0.974 221 E CA 1.405 57.856 56.400 0.085 0.000 0.808 221 E CB -0.382 29.345 29.700 0.045 0.000 0.768 221 E HN 0.482 nan 8.360 nan 0.000 0.453 222 S N 0.912 116.684 115.700 0.120 0.000 2.402 222 S HA -0.241 4.229 4.470 0.000 0.000 0.233 222 S C 1.674 176.373 174.600 0.164 0.000 1.030 222 S CA 0.914 59.183 58.200 0.114 0.000 1.003 222 S CB -0.814 62.440 63.200 0.090 0.000 0.813 222 S HN 0.443 nan 8.310 nan 0.000 0.477 223 W N 2.504 123.816 121.300 0.020 0.000 2.255 223 W HA -0.270 4.390 4.660 0.000 0.000 0.318 223 W C 1.738 178.289 176.519 0.054 0.000 1.277 223 W CA 1.511 58.873 57.345 0.028 0.000 1.286 223 W CB -0.719 28.759 29.460 0.029 0.000 1.132 223 W HN 0.292 nan 8.180 nan 0.000 0.504 224 I N 0.049 120.668 120.570 0.082 0.000 2.039 224 I HA -0.402 3.768 4.170 0.000 0.000 0.233 224 I C 2.597 178.688 176.117 -0.044 0.000 1.040 224 I CA 2.053 63.346 61.300 -0.012 0.000 1.308 224 I CB -1.418 36.633 38.000 0.085 0.000 1.035 224 I HN 0.059 nan 8.210 nan 0.000 0.392 225 A N 0.225 123.045 122.820 0.001 0.000 2.042 225 A HA -0.271 4.050 4.320 0.000 0.000 0.222 225 A C 2.099 179.626 177.584 -0.095 0.000 1.167 225 A CA 2.050 54.070 52.037 -0.028 0.000 0.649 225 A CB -0.764 18.230 19.000 -0.010 0.000 0.809 225 A HN 0.587 nan 8.150 nan 0.000 0.457 226 E N -0.193 119.938 120.200 -0.115 0.000 2.028 226 E HA -0.154 4.197 4.350 0.000 0.000 0.191 226 E C 1.982 178.425 176.600 -0.263 0.000 0.988 226 E CA 1.261 57.576 56.400 -0.142 0.000 0.799 226 E CB -0.370 29.285 29.700 -0.074 0.000 0.755 226 E HN 0.656 nan 8.360 nan 0.000 0.447 227 L N 0.792 121.744 121.223 -0.452 0.000 1.990 227 L HA -0.240 4.100 4.340 0.000 0.000 0.213 227 L C 2.668 179.201 176.870 -0.563 0.000 1.072 227 L CA 0.774 55.257 54.840 -0.594 0.000 0.755 227 L CB -0.696 40.830 42.059 -0.888 0.000 0.889 227 L HN 0.196 nan 8.230 nan 0.000 0.432 228 L N 0.677 121.609 121.223 -0.485 0.000 1.963 228 L HA -0.267 4.073 4.340 0.000 0.000 0.220 228 L C 2.628 179.298 176.870 -0.335 0.000 1.076 228 L CA 2.386 56.995 54.840 -0.385 0.000 0.772 228 L CB -1.059 40.927 42.059 -0.122 0.000 0.892 228 L HN 0.185 nan 8.230 nan 0.000 0.435 229 A N -0.568 122.106 122.820 -0.245 0.000 1.978 229 A HA -0.118 4.202 4.320 0.000 0.000 0.220 229 A C 2.401 179.869 177.584 -0.194 0.000 1.170 229 A CA 2.008 53.926 52.037 -0.198 0.000 0.636 229 A CB -1.303 17.616 19.000 -0.135 0.000 0.810 229 A HN 0.746 nan 8.150 nan 0.000 0.448 230 A N -0.719 121.970 122.820 -0.220 0.000 2.125 230 A HA 0.033 4.353 4.320 0.000 0.000 0.219 230 A C 1.059 178.526 177.584 -0.195 0.000 1.156 230 A CA 1.087 53.010 52.037 -0.190 0.000 0.671 230 A CB -0.516 18.363 19.000 -0.201 0.000 0.794 230 A HN 0.556 nan 8.150 nan 0.000 0.459 231 K N 0.385 120.636 120.400 -0.248 0.000 4.418 231 K HA -0.175 4.145 4.320 0.000 0.000 0.285 231 K C -0.859 175.631 176.600 -0.184 0.000 0.874 231 K CA 0.985 57.137 56.287 -0.225 0.000 0.844 231 K CB -1.277 31.117 32.500 -0.178 0.000 1.691 231 K HN 0.671 nan 8.250 nan 0.000 0.433 232 D N 0.115 120.385 120.400 -0.217 0.000 2.521 232 D HA 0.080 4.720 4.640 0.000 0.000 0.195 232 D C 0.346 176.533 176.300 -0.188 0.000 1.286 232 D CA -0.632 53.270 54.000 -0.163 0.000 0.854 232 D CB 1.053 41.776 40.800 -0.128 0.000 1.723 232 D HN 0.055 nan 8.370 nan 0.000 0.550 233 R N 1.763 122.181 120.500 -0.137 0.000 2.080 233 R HA -0.043 4.298 4.340 0.000 0.000 0.236 233 R C 0.544 176.792 176.300 -0.086 0.000 1.137 233 R CA 1.527 57.558 56.100 -0.116 0.000 0.943 233 R CB -0.993 29.268 30.300 -0.064 0.000 0.846 233 R HN 0.590 nan 8.270 nan 0.000 0.431 234 T N 0.170 114.691 114.554 -0.055 0.000 3.162 234 T HA 0.325 4.675 4.350 0.000 0.000 0.264 234 T C 1.079 175.771 174.700 -0.014 0.000 0.959 234 T CA -0.018 62.071 62.100 -0.018 0.000 1.118 234 T CB -0.010 68.852 68.868 -0.010 0.000 0.979 234 T HN 0.329 nan 8.240 nan 0.000 0.679 235 L N -0.210 121.017 121.223 0.007 0.000 3.583 235 L HA 0.260 4.600 4.340 0.000 0.000 0.402 235 L C 0.826 177.764 176.870 0.113 0.000 0.981 235 L CA -0.151 54.715 54.840 0.043 0.000 1.807 235 L CB -0.452 41.566 42.059 -0.068 0.000 2.565 235 L HN 0.657 nan 8.230 nan 0.000 0.547 236 A N 0.959 123.780 122.820 0.003 0.000 2.303 236 A HA 0.810 5.130 4.320 0.000 0.000 0.317 236 A C 0.477 178.210 177.584 0.248 0.000 1.149 236 A CA 0.362 52.423 52.037 0.039 0.000 0.822 236 A CB 0.883 19.832 19.000 -0.086 0.000 1.131 236 A HN 0.223 nan 8.150 nan 0.000 0.493 237 A N 1.082 124.172 122.820 0.450 0.000 2.547 237 A HA 0.481 4.801 4.320 0.000 0.000 0.233 237 A C 1.111 178.805 177.584 0.184 0.000 1.067 237 A CA 0.346 52.573 52.037 0.316 0.000 0.763 237 A CB -0.550 18.653 19.000 0.338 0.000 1.007 237 A HN 2.359 nan 8.150 nan 0.000 0.506 238 A N 2.008 124.904 122.820 0.127 0.000 2.552 238 A HA 0.409 4.729 4.320 0.000 0.000 0.241 238 A C 1.214 178.835 177.584 0.063 0.000 1.103 238 A CA 0.710 52.794 52.037 0.078 0.000 0.789 238 A CB -0.865 18.168 19.000 0.054 0.000 1.050 238 A HN 1.172 nan 8.150 nan 0.000 0.515 239 T N -0.001 114.562 114.554 0.015 0.000 2.575 239 T HA 0.376 4.726 4.350 0.000 0.000 0.380 239 T C 0.442 175.103 174.700 -0.066 0.000 1.057 239 T CA 0.810 62.873 62.100 -0.060 0.000 1.062 239 T CB -0.016 68.765 68.868 -0.146 0.000 1.089 239 T HN 1.542 nan 8.240 nan 0.000 0.529 240 A N 0.138 122.868 122.820 -0.150 0.000 2.371 240 A HA 0.575 4.895 4.320 0.000 0.000 0.311 240 A C -0.432 177.128 177.584 -0.040 0.000 1.068 240 A CA -0.975 51.006 52.037 -0.093 0.000 0.744 240 A CB 0.946 19.780 19.000 -0.275 0.000 1.239 240 A HN 0.532 nan 8.150 nan 0.000 0.435 241 K N 1.680 122.139 120.400 0.098 0.000 2.491 241 K HA 0.093 4.413 4.320 0.000 0.000 0.279 241 K C 1.324 178.000 176.600 0.126 0.000 1.026 241 K CA 0.655 56.998 56.287 0.094 0.000 1.070 241 K CB 0.621 33.192 32.500 0.118 0.000 0.887 241 K HN 0.797 nan 8.250 nan 0.000 0.481 242 A N 3.723 126.556 122.820 0.023 0.000 2.070 242 A HA -0.150 4.170 4.320 0.000 0.000 0.220 242 A C 1.837 179.392 177.584 -0.048 0.000 1.159 242 A CA 1.757 53.790 52.037 -0.006 0.000 0.656 242 A CB -0.620 18.357 19.000 -0.037 0.000 0.800 242 A HN 0.810 nan 8.150 nan 0.000 0.453 243 E N -0.150 120.039 120.200 -0.017 0.000 2.452 243 E HA 0.228 4.578 4.350 0.000 0.000 0.209 243 E C 1.003 177.541 176.600 -0.103 0.000 1.228 243 E CA 1.049 57.425 56.400 -0.040 0.000 0.968 243 E CB -1.508 28.220 29.700 0.047 0.000 0.947 243 E HN 1.139 nan 8.360 nan 0.000 0.564 244 G N -0.799 107.870 108.800 -0.218 0.000 4.163 244 G HA2 0.290 4.250 3.960 0.000 0.000 0.210 244 G HA3 0.290 4.250 3.960 0.000 0.000 0.210 244 G C -0.060 174.799 174.900 -0.068 0.000 1.036 244 G CA 0.049 45.025 45.100 -0.206 0.000 0.844 244 G HN 0.456 nan 8.290 nan 0.000 0.428 245 L N 1.827 123.032 121.223 -0.030 0.000 2.315 245 L HA 0.689 5.029 4.340 0.000 0.000 0.283 245 L C -1.375 175.517 176.870 0.037 0.000 1.089 245 L CA -1.475 53.481 54.840 0.193 0.000 0.833 245 L CB -0.250 41.854 42.059 0.076 0.000 1.170 245 L HN 0.104 nan 8.230 nan 0.000 0.442 246 Y N 5.484 125.869 120.300 0.142 0.000 2.334 246 Y HA 0.372 4.922 4.550 0.000 0.000 0.336 246 Y C -0.165 175.803 175.900 0.114 0.000 0.960 246 Y CA -0.980 57.185 58.100 0.108 0.000 1.164 246 Y CB 1.580 40.083 38.460 0.072 0.000 1.155 246 Y HN 0.504 nan 8.280 nan 0.000 0.478 247 L N 6.119 127.418 121.223 0.127 0.000 2.536 247 L HA 0.133 4.473 4.340 0.000 0.000 0.282 247 L C 0.638 177.407 176.870 -0.170 0.000 1.174 247 L CA 0.151 54.828 54.840 -0.271 0.000 0.989 247 L CB -0.422 41.444 42.059 -0.323 0.000 1.311 247 L HN 0.641 nan 8.230 nan 0.000 0.455 248 V N 2.166 122.019 119.914 -0.102 0.000 2.719 248 V HA 0.485 4.605 4.120 0.000 0.000 0.252 248 V C 0.970 177.044 176.094 -0.034 0.000 1.065 248 V CA 0.690 62.971 62.300 -0.030 0.000 1.086 248 V CB -1.513 30.316 31.823 0.010 0.000 0.700 248 V HN 0.930 nan 8.190 nan 0.000 0.467 249 A N -0.849 121.923 122.820 -0.079 0.000 2.590 249 A HA 0.716 5.036 4.320 0.000 0.000 0.296 249 A C -1.131 176.429 177.584 -0.040 0.000 1.050 249 A CA -0.261 51.767 52.037 -0.014 0.000 0.697 249 A CB 1.452 20.469 19.000 0.029 0.000 1.277 249 A HN 0.376 nan 8.150 nan 0.000 0.411 250 V N 0.986 120.908 119.914 0.013 0.000 2.960 250 V HA 0.645 4.765 4.120 0.000 0.000 0.315 250 V C -0.866 175.174 176.094 -0.090 0.000 1.087 250 V CA -0.868 61.395 62.300 -0.061 0.000 0.982 250 V CB 2.159 33.957 31.823 -0.041 0.000 1.039 250 V HN 0.883 nan 8.190 nan 0.000 0.437 251 D N 0.431 120.672 120.400 -0.264 0.000 2.252 251 D HA 0.645 5.285 4.640 0.000 0.000 0.245 251 D C -1.534 174.490 176.300 -0.459 0.000 1.009 251 D CA 0.037 53.913 54.000 -0.207 0.000 0.870 251 D CB 2.345 43.084 40.800 -0.102 0.000 1.251 251 D HN 0.477 nan 8.370 nan 0.000 0.460 252 Y N -0.365 120.024 120.300 0.148 0.000 2.562 252 Y HA 0.291 4.841 4.550 0.000 0.000 0.345 252 Y C -2.130 173.915 175.900 0.242 0.000 1.045 252 Y CA -2.038 56.204 58.100 0.236 0.000 1.028 252 Y CB 1.372 40.040 38.460 0.348 0.000 1.297 252 Y HN 0.087 nan 8.280 nan 0.000 0.463 253 P HA -0.009 nan 4.420 nan 0.000 0.262 253 P C 0.355 177.774 177.300 0.199 0.000 1.182 253 P CA 0.390 63.659 63.100 0.282 0.000 0.761 253 P CB 0.769 32.613 31.700 0.239 0.000 0.795 254 D N 2.744 123.194 120.400 0.082 0.000 2.190 254 D HA -0.187 4.453 4.640 0.000 0.000 0.200 254 D C 1.852 178.141 176.300 -0.019 0.000 0.992 254 D CA 1.206 55.227 54.000 0.035 0.000 0.854 254 D CB 0.088 40.892 40.800 0.005 0.000 0.936 254 D HN 0.521 nan 8.370 nan 0.000 0.462 255 R N -0.058 120.381 120.500 -0.101 0.000 2.091 255 R HA -0.199 4.141 4.340 0.000 0.000 0.238 255 R C 2.090 178.273 176.300 -0.195 0.000 1.136 255 R CA 1.357 57.340 56.100 -0.195 0.000 0.959 255 R CB -1.075 29.036 30.300 -0.315 0.000 0.856 255 R HN 0.204 nan 8.270 nan 0.000 0.437 256 Y N 1.227 121.535 120.300 0.013 0.000 2.293 256 Y HA -0.081 4.469 4.550 0.000 0.000 0.291 256 Y C 0.069 175.888 175.900 -0.134 0.000 1.137 256 Y CA 1.085 59.149 58.100 -0.060 0.000 1.202 256 Y CB -0.668 37.777 38.460 -0.026 0.000 0.990 256 Y HN 0.303 nan 8.280 nan 0.000 0.537 257 D N -0.107 120.319 120.400 0.043 0.000 4.478 257 D HA -0.195 4.445 4.640 0.000 0.000 0.238 257 D C -1.299 174.916 176.300 -0.141 0.000 1.056 257 D CA 0.383 54.355 54.000 -0.047 0.000 1.245 257 D CB -0.889 39.869 40.800 -0.071 0.000 0.794 257 D HN 0.229 nan 8.370 nan 0.000 0.394 258 L N 4.310 125.430 121.223 -0.172 0.000 2.362 258 L HA 0.651 4.991 4.340 0.000 0.000 0.271 258 L C -1.561 175.029 176.870 -0.467 0.000 1.002 258 L CA -2.000 52.608 54.840 -0.387 0.000 0.818 258 L CB 2.011 43.860 42.059 -0.349 0.000 1.298 258 L HN 0.295 nan 8.230 nan 0.000 0.420 259 P HA 0.021 nan 4.420 nan 0.000 0.263 259 P C -1.379 175.593 177.300 -0.547 0.000 1.195 259 P CA -0.017 62.667 63.100 -0.694 0.000 0.762 259 P CB 0.325 31.452 31.700 -0.955 0.000 0.799 260 K N 4.852 125.105 120.400 -0.244 0.000 2.473 260 K HA 0.367 4.687 4.320 0.000 0.000 0.246 260 K C -1.543 175.043 176.600 -0.023 0.000 1.011 260 K CA -1.337 54.896 56.287 -0.090 0.000 0.984 260 K CB 1.150 33.623 32.500 -0.045 0.000 1.250 260 K HN 0.477 nan 8.250 nan 0.000 0.454 261 P HA 0.466 nan 4.420 nan 0.000 0.332 261 P C -2.615 174.731 177.300 0.077 0.000 1.298 261 P CA -1.409 61.741 63.100 0.083 0.000 0.755 261 P CB -0.137 31.667 31.700 0.173 0.000 1.465 262 P HA 0.263 nan 4.420 nan 0.000 0.274 262 P C 0.591 177.920 177.300 0.047 0.000 1.246 262 P CA -0.207 62.921 63.100 0.047 0.000 0.795 262 P CB 0.370 32.092 31.700 0.037 0.000 1.006 263 M N -0.923 118.690 119.600 0.022 0.000 2.564 263 M HA 0.282 4.762 4.480 0.000 0.000 0.254 263 M C 1.298 177.576 176.300 -0.038 0.000 1.299 263 M CA 0.719 56.025 55.300 0.010 0.000 1.143 263 M CB -0.621 31.989 32.600 0.017 0.000 1.427 263 M HN 0.424 nan 8.290 nan 0.000 0.538 264 G N 2.545 111.308 108.800 -0.061 0.000 2.665 264 G HA2 -0.297 3.663 3.960 0.000 0.000 0.326 264 G HA3 -0.297 3.663 3.960 0.000 0.000 0.326 264 G C -2.184 172.588 174.900 -0.214 0.000 1.231 264 G CA 0.519 45.538 45.100 -0.136 0.000 0.992 264 G HN 0.471 nan 8.290 nan 0.000 0.549 265 P HA 0.341 nan 4.420 nan 0.000 0.274 265 P C 1.275 178.362 177.300 -0.355 0.000 1.260 265 P CA 0.553 63.450 63.100 -0.338 0.000 0.793 265 P CB 0.542 31.911 31.700 -0.551 0.000 1.048 266 L N -1.853 119.167 121.223 -0.339 0.000 6.223 266 L HA -0.323 4.017 4.340 0.000 0.000 0.053 266 L C 2.129 178.776 176.870 -0.372 0.000 2.244 266 L CA 1.794 56.317 54.840 -0.527 0.000 1.647 266 L CB -2.916 38.575 42.059 -0.946 0.000 2.769 266 L HN 0.376 nan 8.230 nan 0.000 1.016 267 F N -0.062 119.814 119.950 -0.124 0.000 2.206 267 F HA 0.118 4.645 4.527 0.000 0.000 0.298 267 F C 1.799 177.527 175.800 -0.121 0.000 1.090 267 F CA -0.129 57.807 58.000 -0.107 0.000 1.323 267 F CB -0.604 38.331 39.000 -0.109 0.000 1.028 267 F HN 0.156 nan 8.300 nan 0.000 0.492 268 L N 1.223 122.405 121.223 -0.068 0.000 2.795 268 L HA -0.100 4.240 4.340 0.000 0.000 0.290 268 L C 0.856 177.692 176.870 -0.058 0.000 1.206 268 L CA -0.223 54.537 54.840 -0.134 0.000 0.919 268 L CB -0.593 41.322 42.059 -0.240 0.000 1.227 268 L HN 0.201 nan 8.230 nan 0.000 0.483 269 A N 4.281 127.090 122.820 -0.018 0.000 2.327 269 A HA 0.224 4.544 4.320 0.000 0.000 0.255 269 A C 0.229 177.819 177.584 0.010 0.000 1.099 269 A CA -0.612 51.434 52.037 0.014 0.000 0.801 269 A CB 0.266 19.291 19.000 0.041 0.000 1.062 269 A HN 0.732 nan 8.150 nan 0.000 0.496 270 D N 0.000 120.412 120.400 0.019 0.000 6.856 270 D HA 0.000 4.640 4.640 0.000 0.000 0.175 270 D CA 0.000 54.013 54.000 0.021 0.000 0.868 270 D CB 0.000 40.812 40.800 0.019 0.000 0.688 270 D HN 0.000 nan 8.370 nan 0.000 0.683