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 2qum_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNKVGMFYTY WSTEWMVDFP ATAKRIAGLG FDLMEISLGE FHNLSDAKKR DATA SEQUENCE ELKAVADDLG LTVMCCIGLK SEYDFASPDK SVRDAGTEYV KRLLDDCHLL DATA SEQUENCE GAPVFAGLTF CAWPQSPPLD MKDKRPYVDR AIESVRRVIK VAEDYGIIYA DATA SEQUENCE LEVVNRFEQW LCNDAKEAIA FADAVDSPAC KVQLDTFHMN IEETSFRDAI DATA SEQUENCE LACKGKMGHF HLGEANRLPP GEGRLPWDEI FGALKEIGYD GTIVMEPFMR DATA SEQUENCE KGGSVSRAVG VWRDMSNGAT DEEMDERARR SLQFVRDKLA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.270 176.300 -0.050 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.034 0.000 1.302 2 N N 2.461 121.132 118.700 -0.049 0.000 2.440 2 N HA 0.107 5.261 4.740 0.690 0.000 0.265 2 N C -0.997 174.523 175.510 0.018 0.000 1.239 2 N CA 0.393 53.423 53.050 -0.033 0.000 0.909 2 N CB 0.689 39.185 38.487 0.015 0.000 1.066 2 N HN 0.373 nan 8.380 nan 0.000 0.474 3 K N 1.656 122.078 120.400 0.036 0.000 2.349 3 K HA 0.241 4.976 4.320 0.690 0.000 0.288 3 K C -0.440 176.242 176.600 0.136 0.000 1.058 3 K CA -0.316 56.014 56.287 0.072 0.000 0.953 3 K CB 0.935 33.478 32.500 0.072 0.000 0.997 3 K HN 0.211 nan 8.250 nan 0.000 0.477 4 V N 2.554 122.557 119.914 0.147 0.000 2.435 4 V HA 0.520 5.054 4.120 0.690 0.000 0.290 4 V C 0.592 176.889 176.094 0.337 0.000 1.030 4 V CA -0.634 61.800 62.300 0.224 0.000 0.881 4 V CB 1.543 33.465 31.823 0.166 0.000 0.983 4 V HN 0.966 nan 8.190 nan 0.000 0.445 5 G N 3.372 112.368 108.800 0.328 0.000 2.730 5 G HA2 0.714 5.088 3.960 0.690 0.000 0.289 5 G HA3 0.714 5.088 3.960 0.690 0.000 0.289 5 G C -1.373 173.452 174.900 -0.125 0.000 1.341 5 G CA -0.854 44.374 45.100 0.215 0.000 0.932 5 G HN 0.565 nan 8.290 nan 0.000 0.481 6 M N 0.579 119.845 119.600 -0.556 0.000 2.311 6 M HA 0.672 5.567 4.480 0.690 0.000 0.325 6 M C -1.231 174.893 176.300 -0.293 0.000 1.061 6 M CA -1.350 53.506 55.300 -0.740 0.000 0.957 6 M CB 1.427 33.168 32.600 -1.432 0.000 1.646 6 M HN 0.342 nan 8.290 nan 0.000 0.434 7 F N 5.376 125.127 119.950 -0.332 0.000 2.572 7 F HA 0.119 5.059 4.527 0.688 0.000 0.370 7 F C 0.663 176.436 175.800 -0.046 0.000 1.103 7 F CA 0.531 58.450 58.000 -0.136 0.000 1.286 7 F CB 0.596 39.446 39.000 -0.251 0.000 1.105 7 F HN 0.764 nan 8.300 nan 0.000 0.583 8 Y N 1.722 121.656 120.300 -0.610 0.000 2.384 8 Y HA -0.097 4.769 4.550 0.526 0.000 0.289 8 Y C 1.669 177.502 175.900 -0.113 0.000 1.152 8 Y CA 1.275 59.192 58.100 -0.305 0.000 1.258 8 Y CB -2.016 36.265 38.460 -0.298 0.000 0.979 8 Y HN 0.502 nan 8.280 nan 0.000 0.549 9 T N -3.145 111.077 114.554 -0.554 0.000 3.278 9 T HA 0.011 4.775 4.350 0.690 0.000 0.251 9 T C 1.292 175.887 174.700 -0.174 0.000 1.039 9 T CA -0.088 61.761 62.100 -0.417 0.000 0.935 9 T CB -1.245 67.406 68.868 -0.363 0.000 1.034 9 T HN 0.617 nan 8.240 nan 0.000 0.575 10 Y N 0.986 121.075 120.300 -0.351 0.000 2.102 10 Y HA -0.221 4.739 4.550 0.683 0.000 0.280 10 Y C 1.829 177.403 175.900 -0.543 0.000 1.178 10 Y CA 1.596 59.330 58.100 -0.609 0.000 1.146 10 Y CB -0.101 37.704 38.460 -1.091 0.000 0.968 10 Y HN 0.322 nan 8.280 nan 0.000 0.504 11 W N -0.821 120.340 121.300 -0.232 0.000 2.704 11 W HA 0.169 5.234 4.660 0.675 0.000 0.266 11 W C 1.246 177.626 176.519 -0.231 0.000 1.266 11 W CA 0.600 57.772 57.345 -0.290 0.000 1.377 11 W CB -0.680 28.679 29.460 -0.169 0.000 1.082 11 W HN -0.069 nan 8.180 nan 0.000 0.608 12 S N 0.673 116.379 115.700 0.010 0.000 2.601 12 S HA 0.182 5.066 4.470 0.690 0.000 0.271 12 S C 1.120 175.623 174.600 -0.162 0.000 1.305 12 S CA 0.251 58.398 58.200 -0.088 0.000 1.022 12 S CB 1.444 64.558 63.200 -0.143 0.000 0.940 12 S HN 0.150 nan 8.310 nan 0.000 0.525 13 T N 0.277 114.738 114.554 -0.154 0.000 3.054 13 T HA 0.377 5.141 4.350 0.690 0.000 0.255 13 T C -0.072 174.481 174.700 -0.246 0.000 1.035 13 T CA -0.325 61.662 62.100 -0.188 0.000 0.941 13 T CB 0.055 68.849 68.868 -0.123 0.000 1.026 13 T HN 0.473 nan 8.240 nan 0.000 0.533 14 E N 0.020 120.086 120.200 -0.223 0.000 2.277 14 E HA 0.307 5.071 4.350 0.690 0.000 0.266 14 E C -0.482 176.016 176.600 -0.170 0.000 0.901 14 E CA -0.841 55.455 56.400 -0.174 0.000 0.782 14 E CB 1.280 30.970 29.700 -0.016 0.000 1.228 14 E HN 0.351 nan 8.360 nan 0.000 0.424 15 W N 0.648 122.029 121.300 0.134 0.000 2.425 15 W HA -0.038 4.941 4.660 0.531 0.000 0.277 15 W C 1.135 177.857 176.519 0.339 0.000 1.231 15 W CA -0.011 57.482 57.345 0.247 0.000 1.248 15 W CB 0.123 29.782 29.460 0.332 0.000 1.117 15 W HN 0.302 nan 8.180 nan 0.000 0.568 16 M N 1.129 120.992 119.600 0.437 0.000 2.233 16 M HA 0.447 5.341 4.480 0.690 0.000 0.355 16 M C -0.291 176.096 176.300 0.144 0.000 1.191 16 M CA -1.167 54.372 55.300 0.398 0.000 1.101 16 M CB 0.663 33.468 32.600 0.342 0.000 1.592 16 M HN -0.123 nan 8.290 nan 0.000 0.461 17 V N 0.850 120.744 119.914 -0.033 0.000 3.181 17 V HA 0.627 5.162 4.120 0.690 0.000 0.307 17 V C -1.164 174.834 176.094 -0.161 0.000 1.310 17 V CA -1.005 61.178 62.300 -0.196 0.000 1.067 17 V CB 1.818 33.426 31.823 -0.358 0.000 1.081 17 V HN 0.767 nan 8.190 nan 0.000 0.453 18 D N 0.212 120.552 120.400 -0.098 0.000 2.453 18 D HA 0.321 5.375 4.640 0.690 0.000 0.223 18 D C 0.672 176.973 176.300 0.002 0.000 1.183 18 D CA -0.219 53.794 54.000 0.023 0.000 0.933 18 D CB 0.072 40.874 40.800 0.003 0.000 1.038 18 D HN 0.461 nan 8.370 nan 0.000 0.513 19 F N 3.043 123.078 119.950 0.141 0.000 2.091 19 F HA -0.098 4.750 4.527 0.536 0.000 0.299 19 F C -0.532 175.317 175.800 0.081 0.000 1.103 19 F CA 1.011 59.093 58.000 0.136 0.000 1.228 19 F CB -1.414 37.697 39.000 0.185 0.000 0.984 19 F HN 0.401 nan 8.300 nan 0.000 0.477 20 P HA -0.181 nan 4.420 nan 0.000 0.215 20 P C 1.519 178.860 177.300 0.068 0.000 1.157 20 P CA 2.268 65.448 63.100 0.134 0.000 0.868 20 P CB -0.192 31.574 31.700 0.110 0.000 0.788 21 A N -1.139 121.702 122.820 0.035 0.000 1.933 21 A HA -0.158 4.576 4.320 0.690 0.000 0.218 21 A C 2.206 179.749 177.584 -0.068 0.000 1.175 21 A CA 2.244 54.264 52.037 -0.029 0.000 0.628 21 A CB -1.838 17.130 19.000 -0.054 0.000 0.814 21 A HN 0.152 nan 8.150 nan 0.000 0.444 22 T N 0.115 114.640 114.554 -0.047 0.000 2.821 22 T HA 0.059 4.823 4.350 0.690 0.000 0.267 22 T C 2.208 176.926 174.700 0.030 0.000 1.046 22 T CA 1.304 63.377 62.100 -0.045 0.000 1.139 22 T CB -0.340 68.523 68.868 -0.009 0.000 0.871 22 T HN 0.577 nan 8.240 nan 0.000 0.454 23 A N 1.945 124.801 122.820 0.060 0.000 1.877 23 A HA -0.110 4.624 4.320 0.690 0.000 0.216 23 A C 2.249 179.866 177.584 0.055 0.000 1.186 23 A CA 1.498 53.578 52.037 0.072 0.000 0.620 23 A CB -0.397 18.651 19.000 0.080 0.000 0.822 23 A HN 0.447 nan 8.150 nan 0.000 0.443 24 K N -0.832 119.584 120.400 0.027 0.000 2.057 24 K HA -0.135 4.599 4.320 0.690 0.000 0.207 24 K C 2.381 178.985 176.600 0.008 0.000 1.049 24 K CA 1.477 57.773 56.287 0.015 0.000 0.931 24 K CB -0.170 32.327 32.500 -0.005 0.000 0.714 24 K HN 0.434 nan 8.250 nan 0.000 0.440 25 R N 1.084 121.557 120.500 -0.045 0.000 2.073 25 R HA -0.071 4.683 4.340 0.690 0.000 0.234 25 R C 2.220 178.582 176.300 0.103 0.000 1.134 25 R CA 1.258 57.307 56.100 -0.084 0.000 0.952 25 R CB -0.163 29.898 30.300 -0.398 0.000 0.850 25 R HN 0.134 nan 8.270 nan 0.000 0.433 26 I N 0.410 121.085 120.570 0.175 0.000 2.202 26 I HA -0.226 4.358 4.170 0.690 0.000 0.242 26 I C 2.493 178.774 176.117 0.273 0.000 1.091 26 I CA 1.235 62.703 61.300 0.281 0.000 1.368 26 I CB -0.303 37.796 38.000 0.164 0.000 1.058 26 I HN 0.285 nan 8.210 nan 0.000 0.410 27 A N 0.754 123.674 122.820 0.168 0.000 1.933 27 A HA -0.137 4.597 4.320 0.690 0.000 0.218 27 A C 2.407 180.064 177.584 0.121 0.000 1.175 27 A CA 1.824 53.944 52.037 0.138 0.000 0.628 27 A CB -1.404 17.646 19.000 0.084 0.000 0.814 27 A HN 0.474 nan 8.150 nan 0.000 0.444 28 G N -0.374 108.489 108.800 0.106 0.000 2.448 28 G HA2 -0.106 4.268 3.960 0.690 0.000 0.219 28 G HA3 -0.106 4.268 3.960 0.690 0.000 0.219 28 G C 1.322 176.279 174.900 0.095 0.000 1.127 28 G CA 0.913 46.060 45.100 0.079 0.000 0.766 28 G HN 0.463 nan 8.290 nan 0.000 0.552 29 L N 0.211 121.536 121.223 0.171 0.000 2.599 29 L HA 0.265 5.019 4.340 0.690 0.000 0.230 29 L C 1.985 178.855 176.870 0.000 0.000 1.141 29 L CA 0.460 55.392 54.840 0.153 0.000 0.877 29 L CB 0.085 42.345 42.059 0.334 0.000 1.009 29 L HN 0.378 nan 8.230 nan 0.000 0.447 30 G N -0.747 108.063 108.800 0.016 0.000 2.159 30 G HA2 -0.273 4.101 3.960 0.690 0.000 0.227 30 G HA3 -0.273 4.101 3.960 0.690 0.000 0.227 30 G C 0.117 174.932 174.900 -0.141 0.000 0.986 30 G CA -0.576 44.468 45.100 -0.092 0.000 0.651 30 G HN 0.141 nan 8.290 nan 0.000 0.523 31 F N 1.442 121.399 119.950 0.011 0.000 2.418 31 F HA 0.386 5.334 4.527 0.701 0.000 0.341 31 F C 1.516 177.326 175.800 0.017 0.000 1.120 31 F CA 0.167 58.173 58.000 0.010 0.000 1.232 31 F CB 0.726 39.733 39.000 0.013 0.000 1.175 31 F HN -0.005 nan 8.300 nan 0.000 0.569 32 D N 1.181 121.705 120.400 0.207 0.000 2.327 32 D HA 0.060 5.114 4.640 0.690 0.000 0.205 32 D C 0.052 176.426 176.300 0.125 0.000 0.989 32 D CA 0.760 54.834 54.000 0.123 0.000 0.873 32 D CB 0.616 41.466 40.800 0.083 0.000 0.955 32 D HN 0.168 nan 8.370 nan 0.000 0.515 33 L N 0.189 121.511 121.223 0.165 0.000 2.371 33 L HA 0.505 5.259 4.340 0.690 0.000 0.262 33 L C -1.545 175.366 176.870 0.068 0.000 1.006 33 L CA -0.699 54.207 54.840 0.110 0.000 0.818 33 L CB 2.836 44.969 42.059 0.122 0.000 1.354 33 L HN -0.229 nan 8.230 nan 0.000 0.415 34 M N 3.551 123.166 119.600 0.025 0.000 2.204 34 M HA 0.439 5.333 4.480 0.690 0.000 0.293 34 M C -1.511 174.762 176.300 -0.045 0.000 0.994 34 M CA -0.391 54.898 55.300 -0.019 0.000 0.925 34 M CB 1.522 34.120 32.600 -0.003 0.000 1.577 34 M HN 0.763 nan 8.290 nan 0.000 0.439 35 E N 6.437 126.607 120.200 -0.051 0.000 2.156 35 E HA 0.577 5.341 4.350 0.690 0.000 0.279 35 E C -1.371 175.046 176.600 -0.305 0.000 0.965 35 E CA -0.682 55.671 56.400 -0.078 0.000 0.789 35 E CB 1.112 30.904 29.700 0.153 0.000 1.098 35 E HN 0.764 nan 8.360 nan 0.000 0.397 36 I N 0.727 121.056 120.570 -0.402 0.000 2.693 36 I HA 0.527 5.111 4.170 0.690 0.000 0.303 36 I C -0.226 175.533 176.117 -0.597 0.000 1.025 36 I CA -0.984 59.809 61.300 -0.845 0.000 1.086 36 I CB 2.063 39.608 38.000 -0.758 0.000 1.268 36 I HN 0.336 nan 8.210 nan 0.000 0.440 37 S N 3.854 119.154 115.700 -0.666 0.000 2.586 37 S HA 0.491 5.375 4.470 0.690 0.000 0.274 37 S C 0.455 175.019 174.600 -0.061 0.000 1.281 37 S CA -0.689 57.487 58.200 -0.040 0.000 1.035 37 S CB 0.945 64.392 63.200 0.410 0.000 0.962 37 S HN 0.722 nan 8.310 nan 0.000 0.512 38 L N 4.257 125.508 121.223 0.046 0.000 2.607 38 L HA 0.275 5.029 4.340 0.690 0.000 0.228 38 L C 2.360 179.379 176.870 0.250 0.000 1.123 38 L CA 0.191 55.121 54.840 0.150 0.000 0.890 38 L CB -0.680 41.451 42.059 0.121 0.000 1.103 38 L HN 0.937 nan 8.230 nan 0.000 0.468 39 G N 0.647 109.571 108.800 0.206 0.000 2.514 39 G HA2 -0.255 4.119 3.960 0.690 0.000 0.217 39 G HA3 -0.255 4.119 3.960 0.690 0.000 0.217 39 G C 1.402 176.472 174.900 0.283 0.000 1.198 39 G CA 0.820 46.051 45.100 0.218 0.000 0.780 39 G HN 0.413 nan 8.290 nan 0.000 0.565 40 E N -0.697 119.697 120.200 0.324 0.000 2.166 40 E HA 0.079 4.843 4.350 0.690 0.000 0.192 40 E C 2.115 178.896 176.600 0.302 0.000 0.967 40 E CA -0.111 56.485 56.400 0.328 0.000 0.840 40 E CB -0.128 29.811 29.700 0.399 0.000 0.795 40 E HN 0.409 nan 8.360 nan 0.000 0.470 41 F N 2.018 122.061 119.950 0.156 0.000 2.192 41 F HA -0.274 4.618 4.527 0.609 0.000 0.301 41 F C 2.303 178.077 175.800 -0.044 0.000 1.079 41 F CA 1.904 59.855 58.000 -0.082 0.000 1.303 41 F CB -0.169 38.628 39.000 -0.339 0.000 1.024 41 F HN 0.073 nan 8.300 nan 0.000 0.494 42 H N 0.293 119.400 119.070 0.062 0.000 2.457 42 H HA -0.103 4.855 4.556 0.670 0.000 0.297 42 H C 1.541 176.814 175.328 -0.091 0.000 1.092 42 H CA 1.982 58.014 56.048 -0.027 0.000 1.309 42 H CB -0.409 29.401 29.762 0.080 0.000 1.382 42 H HN 0.205 nan 8.280 nan 0.000 0.535 43 N N 0.096 118.743 118.700 -0.089 0.000 2.336 43 N HA 0.008 5.163 4.740 0.690 0.000 0.189 43 N C -0.405 175.002 175.510 -0.171 0.000 1.113 43 N CA -0.000 52.980 53.050 -0.117 0.000 0.858 43 N CB 0.245 38.752 38.487 0.033 0.000 0.970 43 N HN 0.190 nan 8.380 nan 0.000 0.471 44 L N 1.129 122.175 121.223 -0.295 0.000 2.436 44 L HA 0.124 4.878 4.340 0.690 0.000 0.265 44 L C 1.153 177.841 176.870 -0.303 0.000 1.168 44 L CA -0.297 54.364 54.840 -0.299 0.000 0.815 44 L CB 0.670 42.444 42.059 -0.476 0.000 1.109 44 L HN 0.077 nan 8.230 nan 0.000 0.462 45 S N 0.518 116.096 115.700 -0.203 0.000 2.580 45 S HA 0.018 4.903 4.470 0.690 0.000 0.266 45 S C 0.691 175.174 174.600 -0.194 0.000 1.354 45 S CA -0.349 57.753 58.200 -0.164 0.000 1.008 45 S CB 0.373 63.513 63.200 -0.100 0.000 0.898 45 S HN 0.589 nan 8.310 nan 0.000 0.555 46 D N 1.462 121.775 120.400 -0.146 0.000 2.178 46 D HA 0.009 5.063 4.640 0.690 0.000 0.201 46 D C 2.189 178.429 176.300 -0.100 0.000 0.980 46 D CA 1.638 55.561 54.000 -0.127 0.000 0.842 46 D CB -0.825 39.924 40.800 -0.085 0.000 0.948 46 D HN 0.697 nan 8.370 nan 0.000 0.472 47 A N 0.939 123.711 122.820 -0.080 0.000 1.877 47 A HA -0.211 4.523 4.320 0.690 0.000 0.216 47 A C 2.043 179.595 177.584 -0.054 0.000 1.186 47 A CA 1.446 53.451 52.037 -0.053 0.000 0.620 47 A CB -0.345 18.632 19.000 -0.039 0.000 0.822 47 A HN 0.138 nan 8.150 nan 0.000 0.443 48 K N -0.260 120.092 120.400 -0.080 0.000 2.155 48 K HA -0.079 4.655 4.320 0.690 0.000 0.203 48 K C 2.029 178.583 176.600 -0.077 0.000 1.052 48 K CA 1.310 57.557 56.287 -0.066 0.000 0.948 48 K CB -0.111 32.340 32.500 -0.081 0.000 0.728 48 K HN 0.437 nan 8.250 nan 0.000 0.448 49 K N 0.636 120.939 120.400 -0.163 0.000 2.026 49 K HA -0.113 4.622 4.320 0.690 0.000 0.208 49 K C 2.180 178.791 176.600 0.018 0.000 1.048 49 K CA 1.204 57.435 56.287 -0.093 0.000 0.929 49 K CB -0.093 32.299 32.500 -0.179 0.000 0.713 49 K HN 0.068 nan 8.250 nan 0.000 0.439 50 R N 1.004 121.492 120.500 -0.021 0.000 2.096 50 R HA -0.161 4.593 4.340 0.690 0.000 0.235 50 R C 2.353 178.657 176.300 0.007 0.000 1.127 50 R CA 1.356 57.450 56.100 -0.010 0.000 0.968 50 R CB -0.120 30.167 30.300 -0.021 0.000 0.861 50 R HN 0.355 nan 8.270 nan 0.000 0.440 51 E N 0.732 120.939 120.200 0.012 0.000 2.077 51 E HA -0.226 4.538 4.350 0.690 0.000 0.193 51 E C 1.917 178.547 176.600 0.050 0.000 0.989 51 E CA 1.028 57.445 56.400 0.028 0.000 0.800 51 E CB 0.010 29.729 29.700 0.031 0.000 0.746 51 E HN 0.124 nan 8.360 nan 0.000 0.452 52 L N 1.528 122.798 121.223 0.079 0.000 2.017 52 L HA -0.157 4.597 4.340 0.690 0.000 0.208 52 L C 2.304 179.205 176.870 0.050 0.000 1.073 52 L CA 1.970 56.869 54.840 0.099 0.000 0.745 52 L CB -0.611 41.539 42.059 0.151 0.000 0.894 52 L HN -0.025 nan 8.230 nan 0.000 0.432 53 K N 0.126 120.544 120.400 0.030 0.000 2.032 53 K HA -0.111 4.623 4.320 0.690 0.000 0.209 53 K C 2.020 178.619 176.600 -0.000 0.000 1.048 53 K CA 1.803 58.089 56.287 -0.002 0.000 0.927 53 K CB -0.774 31.712 32.500 -0.022 0.000 0.712 53 K HN 0.434 nan 8.250 nan 0.000 0.441 54 A N 0.017 122.841 122.820 0.006 0.000 1.883 54 A HA -0.140 4.594 4.320 0.690 0.000 0.217 54 A C 2.386 179.978 177.584 0.013 0.000 1.186 54 A CA 2.068 54.108 52.037 0.006 0.000 0.624 54 A CB -0.921 18.084 19.000 0.007 0.000 0.822 54 A HN 0.136 nan 8.150 nan 0.000 0.444 55 V N -0.218 119.711 119.914 0.024 0.000 2.295 55 V HA -0.234 4.300 4.120 0.690 0.000 0.246 55 V C 3.071 179.181 176.094 0.026 0.000 1.049 55 V CA 1.932 64.249 62.300 0.029 0.000 1.024 55 V CB -1.283 30.567 31.823 0.045 0.000 0.648 55 V HN 0.643 nan 8.190 nan 0.000 0.447 56 A N 0.102 122.937 122.820 0.026 0.000 1.865 56 A HA -0.295 4.439 4.320 0.690 0.000 0.217 56 A C 2.001 179.593 177.584 0.012 0.000 1.191 56 A CA 2.255 54.303 52.037 0.020 0.000 0.623 56 A CB -0.807 18.197 19.000 0.007 0.000 0.826 56 A HN 0.539 nan 8.150 nan 0.000 0.444 57 D N -0.432 119.970 120.400 0.003 0.000 2.123 57 D HA -0.166 4.888 4.640 0.690 0.000 0.196 57 D C 1.579 177.882 176.300 0.005 0.000 0.992 57 D CA 1.757 55.757 54.000 -0.001 0.000 0.833 57 D CB -0.542 40.254 40.800 -0.008 0.000 0.954 57 D HN 0.612 nan 8.370 nan 0.000 0.455 58 D N -0.792 119.612 120.400 0.008 0.000 2.264 58 D HA -0.115 4.939 4.640 0.690 0.000 0.208 58 D C 1.400 177.707 176.300 0.012 0.000 0.966 58 D CA 0.551 54.556 54.000 0.009 0.000 0.864 58 D CB 0.091 40.897 40.800 0.010 0.000 0.933 58 D HN 0.015 nan 8.370 nan 0.000 0.499 59 L N -0.569 120.664 121.223 0.016 0.000 2.585 59 L HA 0.379 5.133 4.340 0.690 0.000 0.226 59 L C 1.829 178.712 176.870 0.022 0.000 1.113 59 L CA 0.730 55.583 54.840 0.022 0.000 0.876 59 L CB -0.262 41.815 42.059 0.030 0.000 1.072 59 L HN 0.203 nan 8.230 nan 0.000 0.468 60 G N 0.514 109.324 108.800 0.017 0.000 2.198 60 G HA2 -0.293 4.082 3.960 0.690 0.000 0.260 60 G HA3 -0.293 4.082 3.960 0.690 0.000 0.260 60 G C 0.011 174.926 174.900 0.024 0.000 1.025 60 G CA 0.488 45.598 45.100 0.016 0.000 0.769 60 G HN 0.260 nan 8.290 nan 0.000 0.507 61 L N 1.479 122.719 121.223 0.028 0.000 2.275 61 L HA 0.737 5.492 4.340 0.690 0.000 0.288 61 L C 0.527 177.411 176.870 0.023 0.000 1.046 61 L CA -0.253 54.610 54.840 0.038 0.000 0.805 61 L CB 1.405 43.493 42.059 0.048 0.000 1.193 61 L HN 0.080 nan 8.230 nan 0.000 0.426 62 T N 4.461 119.031 114.554 0.026 0.000 2.856 62 T HA 0.480 5.244 4.350 0.690 0.000 0.292 62 T C -0.406 174.292 174.700 -0.003 0.000 0.980 62 T CA -0.313 61.793 62.100 0.009 0.000 1.091 62 T CB 1.117 69.996 68.868 0.017 0.000 0.936 62 T HN 0.379 nan 8.240 nan 0.000 0.503 63 V N 5.622 125.516 119.914 -0.033 0.000 2.384 63 V HA 0.548 5.082 4.120 0.690 0.000 0.287 63 V C 0.098 176.142 176.094 -0.084 0.000 1.020 63 V CA -0.816 61.444 62.300 -0.067 0.000 0.850 63 V CB 1.074 32.834 31.823 -0.104 0.000 0.987 63 V HN 0.921 nan 8.190 nan 0.000 0.436 64 M N 4.314 123.862 119.600 -0.086 0.000 2.724 64 M HA 0.882 5.776 4.480 0.690 0.000 0.310 64 M C -1.016 175.213 176.300 -0.120 0.000 1.217 64 M CA -0.248 54.998 55.300 -0.090 0.000 0.894 64 M CB 2.170 34.718 32.600 -0.088 0.000 1.719 64 M HN 0.475 nan 8.290 nan 0.000 0.479 65 C N 0.490 119.740 119.300 -0.084 0.000 2.771 65 C HA 0.989 5.864 4.460 0.690 0.000 0.333 65 C C -0.087 174.879 174.990 -0.040 0.000 1.267 65 C CA -0.663 58.315 59.018 -0.067 0.000 1.721 65 C CB 1.312 29.041 27.740 -0.018 0.000 2.222 65 C HN 1.216 nan 8.230 nan 0.000 0.485 66 C N 0.566 119.836 119.300 -0.051 0.000 3.321 66 C HA 0.914 5.788 4.460 0.690 0.000 0.329 66 C C -1.130 173.776 174.990 -0.140 0.000 1.394 66 C CA -0.600 58.309 59.018 -0.182 0.000 1.291 66 C CB 0.547 28.288 27.740 0.002 0.000 1.606 66 C HN 1.114 nan 8.230 nan 0.000 0.463 67 I N -0.229 120.176 120.570 -0.275 0.000 3.066 67 I HA 0.673 5.257 4.170 0.690 0.000 0.307 67 I C -0.763 175.228 176.117 -0.210 0.000 1.366 67 I CA -0.296 60.917 61.300 -0.146 0.000 0.972 67 I CB 2.340 40.325 38.000 -0.026 0.000 1.307 67 I HN 1.247 nan 8.210 nan 0.000 0.470 68 G N 5.673 114.421 108.800 -0.086 0.000 2.938 68 G HA2 0.471 4.845 3.960 0.690 0.000 0.308 68 G HA3 0.471 4.845 3.960 0.690 0.000 0.308 68 G C -0.846 174.140 174.900 0.144 0.000 1.422 68 G CA -0.403 44.694 45.100 -0.006 0.000 1.071 68 G HN 0.479 nan 8.290 nan 0.000 0.530 69 L N 1.773 123.044 121.223 0.080 0.000 2.578 69 L HA 0.049 4.803 4.340 0.690 0.000 0.279 69 L C 0.957 177.925 176.870 0.162 0.000 1.227 69 L CA 0.401 55.340 54.840 0.164 0.000 0.900 69 L CB 0.420 42.525 42.059 0.077 0.000 1.144 69 L HN 0.362 nan 8.230 nan 0.000 0.496 70 K N 1.405 121.893 120.400 0.147 0.000 2.138 70 K HA 0.066 4.800 4.320 0.690 0.000 0.251 70 K C 1.122 177.698 176.600 -0.039 0.000 1.015 70 K CA -0.289 55.992 56.287 -0.011 0.000 0.917 70 K CB 1.125 33.521 32.500 -0.174 0.000 1.021 70 K HN 0.552 nan 8.250 nan 0.000 0.485 71 S N 1.553 117.217 115.700 -0.061 0.000 2.380 71 S HA -0.181 4.703 4.470 0.690 0.000 0.229 71 S C 1.491 176.062 174.600 -0.049 0.000 1.043 71 S CA 1.961 60.146 58.200 -0.026 0.000 1.038 71 S CB -0.217 62.964 63.200 -0.033 0.000 0.872 71 S HN 0.722 nan 8.310 nan 0.000 0.456 72 E N -0.585 119.486 120.200 -0.215 0.000 2.516 72 E HA -0.122 4.642 4.350 0.690 0.000 0.199 72 E C 0.299 176.832 176.600 -0.111 0.000 1.069 72 E CA 0.767 57.022 56.400 -0.242 0.000 0.876 72 E CB -0.391 29.054 29.700 -0.426 0.000 0.843 72 E HN 0.866 nan 8.360 nan 0.000 0.530 73 Y N 0.622 120.956 120.300 0.057 0.000 2.682 73 Y HA 0.168 5.124 4.550 0.677 0.000 0.251 73 Y C 0.376 176.433 175.900 0.262 0.000 1.172 73 Y CA -1.099 57.087 58.100 0.143 0.000 1.186 73 Y CB 0.671 39.186 38.460 0.092 0.000 1.216 73 Y HN -0.092 nan 8.280 nan 0.000 0.540 74 D N 1.053 121.650 120.400 0.329 0.000 2.383 74 D HA -0.106 4.948 4.640 0.690 0.000 0.275 74 D C 0.765 177.320 176.300 0.424 0.000 1.344 74 D CA 0.556 54.746 54.000 0.316 0.000 0.984 74 D CB 0.147 41.089 40.800 0.237 0.000 1.104 74 D HN 0.166 nan 8.370 nan 0.000 0.524 75 F N 2.515 122.575 119.950 0.183 0.000 2.307 75 F HA -0.129 4.815 4.527 0.696 0.000 0.301 75 F C 2.326 178.234 175.800 0.179 0.000 1.076 75 F CA 0.908 59.022 58.000 0.190 0.000 1.383 75 F CB -0.438 38.703 39.000 0.235 0.000 1.055 75 F HN 0.524 nan 8.300 nan 0.000 0.526 76 A N -1.487 121.556 122.820 0.372 0.000 2.267 76 A HA 0.123 4.857 4.320 0.690 0.000 0.213 76 A C 1.329 179.074 177.584 0.268 0.000 1.192 76 A CA 0.242 52.465 52.037 0.309 0.000 0.851 76 A CB -0.504 18.701 19.000 0.341 0.000 0.881 76 A HN 0.114 nan 8.150 nan 0.000 0.494 77 S N 1.280 117.128 115.700 0.247 0.000 2.558 77 S HA 0.137 5.021 4.470 0.690 0.000 0.288 77 S C -0.962 173.677 174.600 0.065 0.000 1.318 77 S CA -0.531 57.785 58.200 0.193 0.000 1.056 77 S CB 0.698 64.000 63.200 0.170 0.000 0.853 77 S HN 0.323 nan 8.310 nan 0.000 0.505 78 P HA 0.009 nan 4.420 nan 0.000 0.233 78 P C -0.046 177.246 177.300 -0.013 0.000 1.167 78 P CA 0.380 63.437 63.100 -0.072 0.000 0.770 78 P CB -0.076 31.562 31.700 -0.103 0.000 0.837 79 D N 0.819 121.236 120.400 0.028 0.000 2.316 79 D HA 0.029 5.083 4.640 0.690 0.000 0.245 79 D C 1.247 177.565 176.300 0.030 0.000 1.171 79 D CA -0.299 53.719 54.000 0.030 0.000 0.856 79 D CB 0.908 41.736 40.800 0.047 0.000 1.090 79 D HN -0.283 nan 8.370 nan 0.000 0.476 80 K N 2.173 122.581 120.400 0.014 0.000 2.063 80 K HA -0.149 4.586 4.320 0.690 0.000 0.208 80 K C 1.737 178.349 176.600 0.021 0.000 1.048 80 K CA 1.340 57.632 56.287 0.008 0.000 0.928 80 K CB -0.310 32.189 32.500 -0.002 0.000 0.713 80 K HN 0.569 nan 8.250 nan 0.000 0.442 81 S N -0.120 115.598 115.700 0.030 0.000 2.399 81 S HA -0.089 4.795 4.470 0.690 0.000 0.231 81 S C 2.192 176.833 174.600 0.069 0.000 1.022 81 S CA 1.302 59.528 58.200 0.043 0.000 0.983 81 S CB -0.540 62.684 63.200 0.040 0.000 0.803 81 S HN 0.035 nan 8.310 nan 0.000 0.480 82 V N 2.599 122.559 119.914 0.077 0.000 2.358 82 V HA -0.104 4.430 4.120 0.690 0.000 0.246 82 V C 2.932 179.114 176.094 0.147 0.000 1.047 82 V CA 1.895 64.264 62.300 0.115 0.000 1.035 82 V CB -0.733 31.157 31.823 0.111 0.000 0.658 82 V HN 0.490 nan 8.190 nan 0.000 0.452 83 R N 0.018 120.576 120.500 0.096 0.000 2.075 83 R HA -0.146 4.608 4.340 0.690 0.000 0.232 83 R C 2.039 178.340 176.300 0.002 0.000 1.126 83 R CA 1.659 57.789 56.100 0.050 0.000 0.963 83 R CB -0.565 29.725 30.300 -0.017 0.000 0.858 83 R HN 0.477 nan 8.270 nan 0.000 0.435 84 D N 1.036 121.445 120.400 0.015 0.000 2.104 84 D HA -0.136 4.918 4.640 0.690 0.000 0.194 84 D C 1.893 178.228 176.300 0.058 0.000 0.994 84 D CA 1.692 55.697 54.000 0.009 0.000 0.830 84 D CB -0.316 40.494 40.800 0.017 0.000 0.959 84 D HN 0.233 nan 8.370 nan 0.000 0.452 85 A N 0.588 123.480 122.820 0.120 0.000 1.933 85 A HA -0.042 4.692 4.320 0.690 0.000 0.218 85 A C 2.367 180.067 177.584 0.192 0.000 1.175 85 A CA 2.168 54.315 52.037 0.183 0.000 0.628 85 A CB -1.070 18.090 19.000 0.268 0.000 0.814 85 A HN 0.315 nan 8.150 nan 0.000 0.444 86 G N -0.416 108.552 108.800 0.281 0.000 2.418 86 G HA2 -0.203 4.171 3.960 0.690 0.000 0.217 86 G HA3 -0.203 4.171 3.960 0.690 0.000 0.217 86 G C 1.782 176.916 174.900 0.390 0.000 1.158 86 G CA 2.115 47.445 45.100 0.382 0.000 0.771 86 G HN 0.683 nan 8.290 nan 0.000 0.545 87 T N -0.632 113.996 114.554 0.123 0.000 2.746 87 T HA -0.069 4.695 4.350 0.690 0.000 0.267 87 T C 2.010 176.768 174.700 0.098 0.000 1.039 87 T CA 1.624 63.746 62.100 0.037 0.000 1.142 87 T CB -0.185 68.574 68.868 -0.181 0.000 0.866 87 T HN 0.199 nan 8.240 nan 0.000 0.444 88 E N 0.544 120.781 120.200 0.062 0.000 2.051 88 E HA -0.088 4.676 4.350 0.690 0.000 0.192 88 E C 1.842 178.458 176.600 0.027 0.000 0.991 88 E CA 1.259 57.685 56.400 0.043 0.000 0.799 88 E CB -0.679 29.052 29.700 0.051 0.000 0.748 88 E HN 0.786 nan 8.360 nan 0.000 0.449 89 Y N 1.448 121.648 120.300 -0.166 0.000 2.081 89 Y HA -0.280 4.670 4.550 0.666 0.000 0.280 89 Y C 2.375 178.149 175.900 -0.209 0.000 1.163 89 Y CA 1.557 59.461 58.100 -0.327 0.000 1.135 89 Y CB -0.177 37.749 38.460 -0.889 0.000 0.970 89 Y HN -0.181 nan 8.280 nan 0.000 0.498 90 V N 0.695 120.560 119.914 -0.082 0.000 2.332 90 V HA -0.342 4.192 4.120 0.690 0.000 0.248 90 V C 2.206 178.203 176.094 -0.160 0.000 1.055 90 V CA 2.386 64.640 62.300 -0.076 0.000 1.038 90 V CB -0.574 31.464 31.823 0.357 0.000 0.651 90 V HN 0.370 nan 8.190 nan 0.000 0.450 91 K N -0.603 119.770 120.400 -0.045 0.000 2.152 91 K HA -0.150 4.584 4.320 0.690 0.000 0.206 91 K C 2.368 178.912 176.600 -0.092 0.000 1.048 91 K CA 1.095 57.357 56.287 -0.041 0.000 0.933 91 K CB -0.154 32.345 32.500 -0.001 0.000 0.721 91 K HN 0.265 nan 8.250 nan 0.000 0.447 92 R N 0.599 121.005 120.500 -0.156 0.000 2.090 92 R HA -0.018 4.736 4.340 0.690 0.000 0.228 92 R C 2.209 178.364 176.300 -0.242 0.000 1.110 92 R CA 0.998 57.020 56.100 -0.130 0.000 0.973 92 R CB -0.606 29.633 30.300 -0.102 0.000 0.869 92 R HN 0.266 nan 8.270 nan 0.000 0.440 93 L N 0.496 121.411 121.223 -0.513 0.000 2.141 93 L HA -0.105 4.649 4.340 0.690 0.000 0.209 93 L C 2.351 178.947 176.870 -0.456 0.000 1.094 93 L CA 0.919 55.441 54.840 -0.530 0.000 0.763 93 L CB -0.453 41.226 42.059 -0.634 0.000 0.908 93 L HN 0.109 nan 8.230 nan 0.000 0.437 94 L N -0.553 120.396 121.223 -0.457 0.000 2.201 94 L HA -0.187 4.567 4.340 0.690 0.000 0.212 94 L C 2.134 178.915 176.870 -0.148 0.000 1.105 94 L CA 0.760 55.397 54.840 -0.337 0.000 0.775 94 L CB -0.478 41.507 42.059 -0.124 0.000 0.913 94 L HN 0.249 nan 8.230 nan 0.000 0.440 95 D N 0.050 120.422 120.400 -0.046 0.000 2.117 95 D HA -0.182 4.872 4.640 0.690 0.000 0.197 95 D C 1.765 178.025 176.300 -0.067 0.000 0.987 95 D CA 1.149 55.148 54.000 -0.002 0.000 0.829 95 D CB -0.115 40.728 40.800 0.072 0.000 0.961 95 D HN 0.237 nan 8.370 nan 0.000 0.460 96 D N -0.122 120.254 120.400 -0.041 0.000 2.117 96 D HA -0.112 4.942 4.640 0.690 0.000 0.197 96 D C 2.257 178.516 176.300 -0.067 0.000 0.987 96 D CA 0.569 54.577 54.000 0.014 0.000 0.829 96 D CB -0.480 40.396 40.800 0.127 0.000 0.961 96 D HN 0.203 nan 8.370 nan 0.000 0.460 97 C N 0.088 119.300 119.300 -0.147 0.000 2.413 97 C HA -0.166 4.708 4.460 0.690 0.000 0.276 97 C C 2.573 177.444 174.990 -0.197 0.000 1.248 97 C CA 0.773 59.693 59.018 -0.163 0.000 1.742 97 C CB -1.219 26.409 27.740 -0.187 0.000 2.017 97 C HN 0.469 nan 8.230 nan 0.000 0.481 98 H N 0.560 119.368 119.070 -0.435 0.000 2.293 98 H HA -0.122 4.848 4.556 0.689 0.000 0.300 98 H C 2.041 177.199 175.328 -0.282 0.000 1.082 98 H CA 1.979 57.704 56.048 -0.539 0.000 1.308 98 H CB -0.553 28.525 29.762 -1.141 0.000 1.375 98 H HN 0.429 nan 8.280 nan 0.000 0.495 99 L N -0.245 120.811 121.223 -0.279 0.000 2.079 99 L HA -0.141 4.613 4.340 0.690 0.000 0.210 99 L C 1.832 178.587 176.870 -0.191 0.000 1.081 99 L CA 1.421 56.128 54.840 -0.223 0.000 0.752 99 L CB -0.208 41.804 42.059 -0.078 0.000 0.896 99 L HN 0.358 nan 8.230 nan 0.000 0.433 100 L N -0.131 121.002 121.223 -0.150 0.000 2.552 100 L HA 0.099 4.853 4.340 0.690 0.000 0.227 100 L C 1.428 178.213 176.870 -0.142 0.000 1.146 100 L CA 0.570 55.337 54.840 -0.122 0.000 0.858 100 L CB -0.561 41.423 42.059 -0.124 0.000 0.969 100 L HN 0.582 nan 8.230 nan 0.000 0.451 101 G N 0.585 109.266 108.800 -0.198 0.000 2.198 101 G HA2 -0.285 4.089 3.960 0.690 0.000 0.260 101 G HA3 -0.285 4.089 3.960 0.690 0.000 0.260 101 G C 0.359 175.198 174.900 -0.102 0.000 1.025 101 G CA 0.158 45.158 45.100 -0.166 0.000 0.769 101 G HN 0.506 nan 8.290 nan 0.000 0.507 102 A N 0.391 123.149 122.820 -0.105 0.000 2.440 102 A HA 0.693 5.428 4.320 0.690 0.000 0.251 102 A C 0.052 177.618 177.584 -0.030 0.000 1.089 102 A CA -0.417 51.579 52.037 -0.069 0.000 0.779 102 A CB 0.764 19.718 19.000 -0.077 0.000 1.022 102 A HN 0.218 nan 8.150 nan 0.000 0.492 103 P HA 0.094 nan 4.420 nan 0.000 0.228 103 P C -0.054 177.268 177.300 0.036 0.000 1.166 103 P CA 0.589 63.701 63.100 0.020 0.000 0.812 103 P CB 0.259 31.971 31.700 0.020 0.000 0.857 104 V N 0.833 120.751 119.914 0.007 0.000 2.735 104 V HA 0.413 4.947 4.120 0.690 0.000 0.310 104 V C -1.022 175.084 176.094 0.019 0.000 1.061 104 V CA -0.696 61.604 62.300 0.001 0.000 0.913 104 V CB 2.311 34.076 31.823 -0.096 0.000 1.005 104 V HN -0.096 nan 8.190 nan 0.000 0.428 105 F N 4.238 124.090 119.950 -0.164 0.000 2.430 105 F HA 0.846 5.777 4.527 0.675 0.000 0.362 105 F C 0.130 175.767 175.800 -0.272 0.000 1.103 105 F CA -0.656 57.197 58.000 -0.245 0.000 1.045 105 F CB 0.700 39.506 39.000 -0.322 0.000 1.276 105 F HN 0.655 nan 8.300 nan 0.000 0.444 106 A N 3.411 125.933 122.820 -0.496 0.000 2.373 106 A HA 0.994 5.728 4.320 0.690 0.000 0.291 106 A C 0.519 177.805 177.584 -0.497 0.000 1.171 106 A CA -0.212 51.572 52.037 -0.422 0.000 0.922 106 A CB 0.427 19.297 19.000 -0.217 0.000 1.400 106 A HN 1.886 nan 8.150 nan 0.000 0.474 107 G N -1.926 106.680 108.800 -0.323 0.000 2.508 107 G HA2 0.056 4.430 3.960 0.690 0.000 0.220 107 G HA3 0.056 4.430 3.960 0.690 0.000 0.220 107 G C -0.700 174.002 174.900 -0.331 0.000 1.287 107 G CA -0.235 44.665 45.100 -0.332 0.000 0.916 107 G HN 1.152 nan 8.290 nan 0.000 0.574 108 L N 2.579 123.549 121.223 -0.421 0.000 2.399 108 L HA 0.336 5.091 4.340 0.690 0.000 0.257 108 L C 2.083 178.673 176.870 -0.466 0.000 1.236 108 L CA 1.321 55.863 54.840 -0.497 0.000 1.144 108 L CB -0.784 40.999 42.059 -0.460 0.000 1.379 108 L HN 0.936 nan 8.230 nan 0.000 0.414 109 T N -2.709 111.638 114.554 -0.344 0.000 3.144 109 T HA 0.057 4.821 4.350 0.690 0.000 0.249 109 T C 0.840 175.436 174.700 -0.173 0.000 1.089 109 T CA -0.058 61.866 62.100 -0.294 0.000 0.989 109 T CB -0.327 68.296 68.868 -0.409 0.000 0.992 109 T HN 0.350 nan 8.240 nan 0.000 0.540 110 F N 0.080 119.827 119.950 -0.338 0.000 2.838 110 F HA 0.646 5.589 4.527 0.693 0.000 0.329 110 F C 0.131 175.860 175.800 -0.117 0.000 1.116 110 F CA -2.078 55.763 58.000 -0.266 0.000 1.155 110 F CB -0.410 38.489 39.000 -0.169 0.000 1.106 110 F HN 0.414 nan 8.300 nan 0.000 0.538 111 C N -0.446 118.478 119.300 -0.626 0.000 3.284 111 C HA 0.893 5.767 4.460 0.690 0.000 0.348 111 C C -0.101 174.769 174.990 -0.199 0.000 1.448 111 C CA -0.982 57.840 59.018 -0.328 0.000 1.223 111 C CB 0.937 28.382 27.740 -0.492 0.000 1.588 111 C HN 0.642 nan 8.230 nan 0.000 0.451 112 A N -0.151 122.657 122.820 -0.021 0.000 2.327 112 A HA 0.714 5.449 4.320 0.690 0.000 0.283 112 A C -1.179 176.481 177.584 0.126 0.000 1.127 112 A CA 0.013 52.092 52.037 0.070 0.000 0.810 112 A CB 0.330 19.396 19.000 0.110 0.000 1.066 112 A HN 1.574 nan 8.150 nan 0.000 0.492 113 W N 4.925 126.188 121.300 -0.062 0.000 2.830 113 W HA 0.601 5.658 4.660 0.661 0.000 0.335 113 W C -2.544 173.971 176.519 -0.007 0.000 1.043 113 W CA -1.743 55.575 57.345 -0.045 0.000 1.239 113 W CB 1.632 31.040 29.460 -0.086 0.000 1.378 113 W HN 0.598 nan 8.180 nan 0.000 0.456 114 P HA 0.428 nan 4.420 nan 0.000 0.281 114 P C -1.754 175.498 177.300 -0.080 0.000 1.264 114 P CA -0.347 62.498 63.100 -0.425 0.000 0.824 114 P CB 2.511 33.890 31.700 -0.535 0.000 1.092 115 Q N -0.119 119.716 119.800 0.059 0.000 2.438 115 Q HA 0.427 5.181 4.340 0.690 0.000 0.272 115 Q C -1.662 174.447 176.000 0.180 0.000 0.994 115 Q CA -0.434 55.445 55.803 0.128 0.000 0.887 115 Q CB 1.730 30.599 28.738 0.218 0.000 1.432 115 Q HN 0.452 nan 8.270 nan 0.000 0.392 116 S N 2.814 118.503 115.700 -0.018 0.000 2.607 116 S HA 0.693 5.577 4.470 0.690 0.000 0.303 116 S C -2.614 171.577 174.600 -0.682 0.000 1.086 116 S CA -1.098 56.954 58.200 -0.247 0.000 0.995 116 S CB 1.672 64.777 63.200 -0.157 0.000 1.084 116 S HN 0.500 nan 8.310 nan 0.000 0.507 117 P HA 0.212 nan 4.420 nan 0.000 0.269 117 P C -2.407 174.453 177.300 -0.733 0.000 1.215 117 P CA -0.937 61.212 63.100 -1.586 0.000 0.780 117 P CB -0.413 30.382 31.700 -1.508 0.000 0.898 118 P HA 0.067 nan 4.420 nan 0.000 0.272 118 P C 0.959 178.117 177.300 -0.236 0.000 1.223 118 P CA -0.064 62.870 63.100 -0.277 0.000 0.784 118 P CB 0.788 32.401 31.700 -0.146 0.000 0.923 119 L N 1.065 122.200 121.223 -0.147 0.000 2.010 119 L HA -0.220 4.534 4.340 0.690 0.000 0.219 119 L C 1.535 178.348 176.870 -0.095 0.000 1.077 119 L CA 2.154 56.926 54.840 -0.112 0.000 0.773 119 L CB -1.246 40.770 42.059 -0.070 0.000 0.892 119 L HN 0.472 nan 8.230 nan 0.000 0.436 120 D N -0.666 119.696 120.400 -0.064 0.000 2.856 120 D HA 0.004 5.058 4.640 0.690 0.000 0.242 120 D C 0.336 176.619 176.300 -0.028 0.000 1.226 120 D CA 0.074 54.053 54.000 -0.034 0.000 0.855 120 D CB -0.007 40.791 40.800 -0.004 0.000 1.065 120 D HN 0.063 nan 8.370 nan 0.000 0.462 121 M N 1.174 120.722 119.600 -0.085 0.000 2.088 121 M HA 0.213 5.107 4.480 0.690 0.000 0.346 121 M C -0.191 176.085 176.300 -0.039 0.000 1.111 121 M CA -0.289 54.963 55.300 -0.080 0.000 1.017 121 M CB 1.499 33.929 32.600 -0.283 0.000 1.568 121 M HN -0.181 nan 8.290 nan 0.000 0.445 122 K N 1.926 122.343 120.400 0.028 0.000 2.240 122 K HA 0.168 4.902 4.320 0.690 0.000 0.202 122 K C -0.100 176.541 176.600 0.068 0.000 1.053 122 K CA 0.399 56.706 56.287 0.034 0.000 0.973 122 K CB 0.169 32.692 32.500 0.038 0.000 0.924 122 K HN 0.511 nan 8.250 nan 0.000 0.477 123 D N 0.495 120.963 120.400 0.113 0.000 2.375 123 D HA 0.125 5.179 4.640 0.690 0.000 0.247 123 D C -0.021 176.428 176.300 0.249 0.000 1.061 123 D CA -0.462 53.626 54.000 0.147 0.000 0.834 123 D CB 1.345 42.218 40.800 0.123 0.000 1.247 123 D HN 0.116 nan 8.370 nan 0.000 0.489 124 K N 2.922 123.484 120.400 0.271 0.000 2.353 124 K HA 0.075 4.809 4.320 0.690 0.000 0.195 124 K C 1.523 178.305 176.600 0.303 0.000 1.031 124 K CA -0.299 56.228 56.287 0.399 0.000 1.079 124 K CB 0.456 33.220 32.500 0.440 0.000 0.857 124 K HN 0.090 nan 8.250 nan 0.000 0.535 125 R N 2.312 122.931 120.500 0.197 0.000 2.103 125 R HA -0.069 4.685 4.340 0.690 0.000 0.242 125 R C -1.019 175.356 176.300 0.125 0.000 1.142 125 R CA 1.552 57.726 56.100 0.124 0.000 0.960 125 R CB -1.364 28.983 30.300 0.079 0.000 0.858 125 R HN 0.209 nan 8.270 nan 0.000 0.439 126 P HA -0.146 nan 4.420 nan 0.000 0.215 126 P C 0.718 178.036 177.300 0.029 0.000 1.157 126 P CA 1.507 64.643 63.100 0.060 0.000 0.874 126 P CB -0.190 31.533 31.700 0.039 0.000 0.790 127 Y N -1.167 119.200 120.300 0.112 0.000 2.200 127 Y HA -0.140 4.823 4.550 0.689 0.000 0.290 127 Y C 2.423 178.356 175.900 0.054 0.000 1.137 127 Y CA 0.821 58.986 58.100 0.108 0.000 1.163 127 Y CB -1.574 36.986 38.460 0.167 0.000 0.988 127 Y HN -0.261 nan 8.280 nan 0.000 0.518 128 V N 0.298 120.324 119.914 0.186 0.000 2.287 128 V HA -0.307 4.227 4.120 0.690 0.000 0.248 128 V C 1.849 177.952 176.094 0.016 0.000 1.053 128 V CA 2.232 64.609 62.300 0.129 0.000 1.027 128 V CB -0.560 31.315 31.823 0.088 0.000 0.646 128 V HN 0.363 nan 8.190 nan 0.000 0.447 129 D N -0.401 119.991 120.400 -0.014 0.000 2.117 129 D HA -0.134 4.920 4.640 0.690 0.000 0.197 129 D C 2.429 178.689 176.300 -0.067 0.000 0.987 129 D CA 1.147 55.097 54.000 -0.082 0.000 0.829 129 D CB -0.266 40.502 40.800 -0.054 0.000 0.961 129 D HN 0.370 nan 8.370 nan 0.000 0.460 130 R N 0.429 120.922 120.500 -0.012 0.000 2.081 130 R HA -0.011 4.744 4.340 0.690 0.000 0.235 130 R C 2.236 178.577 176.300 0.069 0.000 1.131 130 R CA 1.157 57.259 56.100 0.003 0.000 0.960 130 R CB -0.234 30.063 30.300 -0.004 0.000 0.856 130 R HN 0.098 nan 8.270 nan 0.000 0.436 131 A N 1.270 124.198 122.820 0.179 0.000 1.933 131 A HA -0.112 4.622 4.320 0.690 0.000 0.218 131 A C 2.091 179.880 177.584 0.341 0.000 1.175 131 A CA 1.013 53.294 52.037 0.407 0.000 0.628 131 A CB -0.346 19.038 19.000 0.639 0.000 0.814 131 A HN 0.123 nan 8.150 nan 0.000 0.444 132 I N -0.144 120.358 120.570 -0.114 0.000 2.252 132 I HA -0.159 4.425 4.170 0.690 0.000 0.245 132 I C 2.239 178.272 176.117 -0.140 0.000 1.102 132 I CA 1.243 62.285 61.300 -0.430 0.000 1.385 132 I CB -0.893 36.714 38.000 -0.654 0.000 1.064 132 I HN 0.340 nan 8.210 nan 0.000 0.414 133 E N 0.750 120.891 120.200 -0.097 0.000 2.106 133 E HA -0.101 4.663 4.350 0.690 0.000 0.192 133 E C 2.366 178.918 176.600 -0.081 0.000 0.984 133 E CA 0.879 57.229 56.400 -0.083 0.000 0.806 133 E CB -0.192 29.461 29.700 -0.078 0.000 0.750 133 E HN 0.339 nan 8.360 nan 0.000 0.458 134 S N 0.629 116.284 115.700 -0.075 0.000 2.356 134 S HA -0.109 4.775 4.470 0.690 0.000 0.223 134 S C 2.266 176.763 174.600 -0.173 0.000 1.032 134 S CA 1.090 59.124 58.200 -0.276 0.000 1.005 134 S CB -0.264 62.632 63.200 -0.506 0.000 0.867 134 S HN 0.054 nan 8.310 nan 0.000 0.449 135 V N 2.035 122.060 119.914 0.185 0.000 2.332 135 V HA -0.201 4.333 4.120 0.690 0.000 0.248 135 V C 2.374 178.462 176.094 -0.011 0.000 1.055 135 V CA 1.732 64.169 62.300 0.228 0.000 1.038 135 V CB -0.642 31.356 31.823 0.291 0.000 0.651 135 V HN 0.380 nan 8.190 nan 0.000 0.450 136 R N -0.382 120.098 120.500 -0.034 0.000 2.193 136 R HA -0.094 4.660 4.340 0.690 0.000 0.229 136 R C 2.379 178.638 176.300 -0.068 0.000 1.110 136 R CA 1.047 57.108 56.100 -0.064 0.000 0.988 136 R CB -0.278 29.980 30.300 -0.069 0.000 0.871 136 R HN 0.498 nan 8.270 nan 0.000 0.458 137 R N 0.081 120.533 120.500 -0.079 0.000 2.236 137 R HA -0.040 4.714 4.340 0.690 0.000 0.208 137 R C 1.775 178.040 176.300 -0.060 0.000 1.036 137 R CA 1.198 57.249 56.100 -0.082 0.000 1.001 137 R CB 0.315 30.545 30.300 -0.118 0.000 0.896 137 R HN 0.219 nan 8.270 nan 0.000 0.464 138 V N -3.645 116.246 119.914 -0.038 0.000 3.548 138 V HA 0.140 4.674 4.120 0.690 0.000 0.279 138 V C 1.546 177.637 176.094 -0.006 0.000 1.446 138 V CA -0.117 62.188 62.300 0.008 0.000 1.023 138 V CB 0.070 31.965 31.823 0.119 0.000 0.820 138 V HN -0.017 nan 8.190 nan 0.000 0.438 139 I N 1.896 122.420 120.570 -0.077 0.000 2.315 139 I HA -0.198 4.386 4.170 0.690 0.000 0.251 139 I C 2.380 178.481 176.117 -0.026 0.000 1.125 139 I CA 2.371 63.610 61.300 -0.103 0.000 1.392 139 I CB -0.298 37.625 38.000 -0.128 0.000 1.065 139 I HN 0.454 nan 8.210 nan 0.000 0.424 140 K N -0.252 120.125 120.400 -0.037 0.000 2.147 140 K HA -0.124 4.610 4.320 0.690 0.000 0.205 140 K C 1.926 178.485 176.600 -0.068 0.000 1.049 140 K CA 1.582 57.842 56.287 -0.046 0.000 0.936 140 K CB -0.027 32.438 32.500 -0.058 0.000 0.722 140 K HN 0.288 nan 8.250 nan 0.000 0.446 141 V N 1.307 121.179 119.914 -0.070 0.000 2.427 141 V HA -0.216 4.318 4.120 0.690 0.000 0.248 141 V C 2.454 178.506 176.094 -0.070 0.000 1.051 141 V CA 1.910 64.120 62.300 -0.150 0.000 1.048 141 V CB -0.561 31.207 31.823 -0.093 0.000 0.666 141 V HN 0.498 nan 8.190 nan 0.000 0.456 142 A N -0.390 122.486 122.820 0.093 0.000 1.898 142 A HA -0.210 4.524 4.320 0.690 0.000 0.216 142 A C 2.166 179.835 177.584 0.143 0.000 1.181 142 A CA 1.694 53.854 52.037 0.205 0.000 0.620 142 A CB -0.419 18.780 19.000 0.332 0.000 0.819 142 A HN 0.604 nan 8.150 nan 0.000 0.442 143 E N 0.015 120.257 120.200 0.071 0.000 2.038 143 E HA -0.208 4.556 4.350 0.690 0.000 0.195 143 E C 1.390 178.005 176.600 0.024 0.000 1.000 143 E CA 1.358 57.785 56.400 0.046 0.000 0.803 143 E CB -0.240 29.468 29.700 0.013 0.000 0.750 143 E HN 0.518 nan 8.360 nan 0.000 0.448 144 D N -0.406 119.965 120.400 -0.049 0.000 2.264 144 D HA -0.124 4.930 4.640 0.690 0.000 0.208 144 D C 1.298 177.578 176.300 -0.032 0.000 0.966 144 D CA 0.994 54.938 54.000 -0.094 0.000 0.864 144 D CB -0.147 40.523 40.800 -0.217 0.000 0.933 144 D HN 0.355 nan 8.370 nan 0.000 0.499 145 Y N -0.141 120.147 120.300 -0.020 0.000 2.523 145 Y HA 0.162 5.128 4.550 0.692 0.000 0.279 145 Y C 1.538 177.471 175.900 0.055 0.000 1.139 145 Y CA -0.106 57.989 58.100 -0.009 0.000 1.296 145 Y CB 0.674 39.127 38.460 -0.011 0.000 1.045 145 Y HN -0.009 nan 8.280 nan 0.000 0.538 146 G N 1.973 110.891 108.800 0.197 0.000 2.246 146 G HA2 -0.299 4.075 3.960 0.690 0.000 0.273 146 G HA3 -0.299 4.075 3.960 0.690 0.000 0.273 146 G C -0.356 174.631 174.900 0.144 0.000 1.055 146 G CA 0.080 45.265 45.100 0.142 0.000 0.851 146 G HN 0.346 nan 8.290 nan 0.000 0.500 147 I N -0.029 120.645 120.570 0.173 0.000 2.404 147 I HA 0.437 5.022 4.170 0.690 0.000 0.293 147 I C 0.419 176.644 176.117 0.180 0.000 0.992 147 I CA -1.347 60.048 61.300 0.158 0.000 1.149 147 I CB 1.380 39.478 38.000 0.164 0.000 1.315 147 I HN -0.102 nan 8.210 nan 0.000 0.446 148 I N 6.305 126.969 120.570 0.156 0.000 2.471 148 I HA -0.026 4.559 4.170 0.690 0.000 0.286 148 I C -0.359 175.898 176.117 0.234 0.000 1.079 148 I CA 0.189 61.596 61.300 0.179 0.000 1.398 148 I CB -0.176 37.909 38.000 0.142 0.000 1.403 148 I HN 0.351 nan 8.210 nan 0.000 0.530 149 Y N 6.898 127.287 120.300 0.148 0.000 2.595 149 Y HA 0.669 5.638 4.550 0.699 0.000 0.336 149 Y C 0.259 176.217 175.900 0.097 0.000 0.996 149 Y CA -0.926 57.286 58.100 0.187 0.000 1.260 149 Y CB 0.391 38.975 38.460 0.206 0.000 1.108 149 Y HN 0.671 nan 8.280 nan 0.000 0.509 150 A N 6.206 129.085 122.820 0.100 0.000 2.327 150 A HA 0.617 5.351 4.320 0.690 0.000 0.283 150 A C -1.056 176.524 177.584 -0.007 0.000 1.127 150 A CA -0.645 51.423 52.037 0.051 0.000 0.810 150 A CB 0.305 19.319 19.000 0.024 0.000 1.066 150 A HN 0.791 nan 8.150 nan 0.000 0.492 151 L N 2.534 123.729 121.223 -0.048 0.000 2.283 151 L HA 0.355 5.109 4.340 0.690 0.000 0.281 151 L C 0.439 177.251 176.870 -0.097 0.000 1.033 151 L CA -0.203 54.535 54.840 -0.169 0.000 0.848 151 L CB 0.990 42.637 42.059 -0.686 0.000 1.226 151 L HN 0.858 nan 8.230 nan 0.000 0.429 152 E N 2.437 122.654 120.200 0.028 0.000 2.354 152 E HA 0.274 5.038 4.350 0.690 0.000 0.269 152 E C -0.986 175.585 176.600 -0.049 0.000 1.036 152 E CA -0.601 55.752 56.400 -0.078 0.000 0.876 152 E CB 1.514 31.109 29.700 -0.176 0.000 1.009 152 E HN 0.292 nan 8.360 nan 0.000 0.416 153 V N 6.329 126.170 119.914 -0.122 0.000 2.334 153 V HA 0.189 4.723 4.120 0.690 0.000 0.267 153 V C 0.197 176.145 176.094 -0.243 0.000 1.040 153 V CA -0.414 61.810 62.300 -0.127 0.000 0.866 153 V CB 0.575 32.331 31.823 -0.113 0.000 1.019 153 V HN 0.521 nan 8.190 nan 0.000 0.468 154 V N 2.802 122.521 119.914 -0.325 0.000 3.096 154 V HA 0.724 5.258 4.120 0.690 0.000 0.319 154 V C 0.030 175.972 176.094 -0.254 0.000 1.103 154 V CA -1.189 60.687 62.300 -0.705 0.000 1.016 154 V CB 1.939 33.353 31.823 -0.680 0.000 1.090 154 V HN 0.869 nan 8.190 nan 0.000 0.449 155 N N 1.404 120.089 118.700 -0.025 0.000 2.371 155 N HA 0.128 5.282 4.740 0.690 0.000 0.243 155 N C 1.046 176.562 175.510 0.011 0.000 1.287 155 N CA 0.052 53.142 53.050 0.066 0.000 0.911 155 N CB 0.208 38.806 38.487 0.185 0.000 1.142 155 N HN 0.882 nan 8.380 nan 0.000 0.451 156 R N -0.576 119.833 120.500 -0.151 0.000 2.226 156 R HA -0.169 4.585 4.340 0.690 0.000 0.246 156 R C 0.394 176.542 176.300 -0.252 0.000 1.161 156 R CA 1.501 57.446 56.100 -0.259 0.000 0.997 156 R CB -0.751 29.261 30.300 -0.480 0.000 0.870 156 R HN 0.565 nan 8.270 nan 0.000 0.465 157 F N 0.947 120.959 119.950 0.104 0.000 2.664 157 F HA 0.203 5.143 4.527 0.688 0.000 0.296 157 F C 1.755 177.627 175.800 0.120 0.000 1.125 157 F CA 0.441 58.503 58.000 0.103 0.000 1.444 157 F CB 0.210 39.275 39.000 0.109 0.000 1.114 157 F HN 0.044 nan 8.300 nan 0.000 0.576 158 E N -1.367 119.024 120.200 0.319 0.000 2.431 158 E HA 0.092 4.857 4.350 0.690 0.000 0.200 158 E C 0.705 177.466 176.600 0.269 0.000 0.995 158 E CA 0.194 56.775 56.400 0.301 0.000 0.915 158 E CB 0.640 30.636 29.700 0.495 0.000 0.930 158 E HN 0.110 nan 8.360 nan 0.000 0.496 159 Q N -1.163 118.767 119.800 0.218 0.000 2.782 159 Q HA 0.146 4.900 4.340 0.690 0.000 0.308 159 Q C -1.312 174.844 176.000 0.260 0.000 0.883 159 Q CA -0.496 55.436 55.803 0.215 0.000 0.755 159 Q CB 1.237 30.010 28.738 0.059 0.000 1.454 159 Q HN 0.300 nan 8.270 nan 0.000 0.452 160 W N 0.706 121.999 121.300 -0.012 0.000 1.526 160 W HA 0.250 5.323 4.660 0.688 0.000 0.218 160 W C -0.090 176.440 176.519 0.018 0.000 0.797 160 W CA 0.001 57.332 57.345 -0.023 0.000 0.997 160 W CB -0.341 29.088 29.460 -0.051 0.000 0.926 160 W HN 0.404 nan 8.180 nan 0.000 0.483 161 L N 1.566 122.467 121.223 -0.536 0.000 2.049 161 L HA 0.095 4.849 4.340 0.690 0.000 0.203 161 L C 0.392 177.216 176.870 -0.078 0.000 1.074 161 L CA 1.458 56.051 54.840 -0.412 0.000 0.749 161 L CB -0.313 41.565 42.059 -0.302 0.000 0.907 161 L HN -0.153 nan 8.230 nan 0.000 0.439 162 C N 0.226 119.519 119.300 -0.012 0.000 2.534 162 C HA 0.222 5.096 4.460 0.690 0.000 0.309 162 C C 1.054 176.031 174.990 -0.022 0.000 1.072 162 C CA -0.854 58.163 59.018 -0.002 0.000 1.441 162 C CB -0.068 27.649 27.740 -0.039 0.000 1.906 162 C HN 0.360 nan 8.230 nan 0.000 0.429 163 N N 1.296 119.979 118.700 -0.029 0.000 2.353 163 N HA 0.038 5.192 4.740 0.690 0.000 0.185 163 N C -0.186 175.283 175.510 -0.069 0.000 1.098 163 N CA 0.381 53.401 53.050 -0.050 0.000 0.872 163 N CB 0.376 38.837 38.487 -0.044 0.000 0.970 163 N HN 0.846 nan 8.380 nan 0.000 0.467 164 D N -1.766 118.596 120.400 -0.063 0.000 2.570 164 D HA 0.336 5.390 4.640 0.690 0.000 0.244 164 D C 0.469 176.729 176.300 -0.067 0.000 1.178 164 D CA -0.878 53.078 54.000 -0.075 0.000 0.881 164 D CB 0.705 41.460 40.800 -0.074 0.000 1.453 164 D HN -0.139 nan 8.370 nan 0.000 0.447 165 A N 0.926 123.704 122.820 -0.070 0.000 1.917 165 A HA -0.269 4.465 4.320 0.690 0.000 0.219 165 A C 1.917 179.476 177.584 -0.042 0.000 1.182 165 A CA 2.337 54.340 52.037 -0.057 0.000 0.633 165 A CB -0.824 18.148 19.000 -0.046 0.000 0.819 165 A HN 0.677 nan 8.150 nan 0.000 0.448 166 K N -0.276 120.103 120.400 -0.035 0.000 2.032 166 K HA -0.223 4.512 4.320 0.690 0.000 0.209 166 K C 1.953 178.545 176.600 -0.012 0.000 1.048 166 K CA 1.868 58.142 56.287 -0.021 0.000 0.927 166 K CB -0.212 32.276 32.500 -0.020 0.000 0.712 166 K HN 0.671 nan 8.250 nan 0.000 0.441 167 E N -0.216 119.976 120.200 -0.014 0.000 2.072 167 E HA -0.176 4.588 4.350 0.690 0.000 0.191 167 E C 2.006 178.613 176.600 0.012 0.000 0.985 167 E CA 1.002 57.405 56.400 0.006 0.000 0.801 167 E CB -0.123 29.581 29.700 0.005 0.000 0.750 167 E HN 0.439 nan 8.360 nan 0.000 0.452 168 A N 1.465 124.259 122.820 -0.043 0.000 1.933 168 A HA -0.161 4.573 4.320 0.690 0.000 0.218 168 A C 2.137 179.702 177.584 -0.032 0.000 1.175 168 A CA 0.921 52.895 52.037 -0.106 0.000 0.628 168 A CB -0.371 18.528 19.000 -0.169 0.000 0.814 168 A HN 0.112 nan 8.150 nan 0.000 0.444 169 I N -0.016 120.545 120.570 -0.016 0.000 2.226 169 I HA -0.237 4.347 4.170 0.690 0.000 0.245 169 I C 2.877 179.008 176.117 0.023 0.000 1.100 169 I CA 1.505 62.806 61.300 0.002 0.000 1.374 169 I CB -1.519 36.479 38.000 -0.003 0.000 1.057 169 I HN 0.370 nan 8.210 nan 0.000 0.413 170 A N 0.015 122.852 122.820 0.028 0.000 1.969 170 A HA -0.220 4.514 4.320 0.690 0.000 0.218 170 A C 2.242 179.846 177.584 0.033 0.000 1.169 170 A CA 0.988 53.037 52.037 0.020 0.000 0.635 170 A CB -0.833 18.175 19.000 0.014 0.000 0.810 170 A HN 0.346 nan 8.150 nan 0.000 0.445 171 F N 0.875 120.766 119.950 -0.099 0.000 2.084 171 F HA 0.008 4.951 4.527 0.694 0.000 0.296 171 F C 2.558 178.285 175.800 -0.121 0.000 1.111 171 F CA 1.055 58.978 58.000 -0.127 0.000 1.224 171 F CB -0.541 38.325 39.000 -0.225 0.000 0.991 171 F HN 0.236 nan 8.300 nan 0.000 0.471 172 A N -0.086 122.861 122.820 0.212 0.000 1.933 172 A HA -0.194 4.541 4.320 0.690 0.000 0.218 172 A C 1.962 179.573 177.584 0.044 0.000 1.175 172 A CA 2.009 54.116 52.037 0.117 0.000 0.628 172 A CB -1.000 18.031 19.000 0.052 0.000 0.814 172 A HN 0.429 nan 8.150 nan 0.000 0.444 173 D N 0.124 120.536 120.400 0.020 0.000 2.117 173 D HA -0.055 4.999 4.640 0.690 0.000 0.197 173 D C 2.206 178.486 176.300 -0.033 0.000 0.987 173 D CA 1.543 55.540 54.000 -0.005 0.000 0.829 173 D CB -0.435 40.361 40.800 -0.007 0.000 0.961 173 D HN 0.433 nan 8.370 nan 0.000 0.460 174 A N 0.510 123.288 122.820 -0.070 0.000 1.930 174 A HA -0.107 4.628 4.320 0.690 0.000 0.217 174 A C 2.481 179.996 177.584 -0.115 0.000 1.175 174 A CA 0.967 52.935 52.037 -0.115 0.000 0.627 174 A CB -0.629 18.253 19.000 -0.198 0.000 0.815 174 A HN 0.145 nan 8.150 nan 0.000 0.443 175 V N 0.303 120.155 119.914 -0.104 0.000 2.490 175 V HA -0.191 4.343 4.120 0.690 0.000 0.250 175 V C 1.074 177.142 176.094 -0.044 0.000 1.061 175 V CA 1.575 63.832 62.300 -0.071 0.000 1.064 175 V CB -1.171 30.649 31.823 -0.005 0.000 0.670 175 V HN 0.818 nan 8.190 nan 0.000 0.461 176 D N 0.505 120.889 120.400 -0.027 0.000 2.803 176 D HA -0.187 4.867 4.640 0.690 0.000 0.233 176 D C -0.175 176.119 176.300 -0.010 0.000 1.182 176 D CA 0.952 54.942 54.000 -0.017 0.000 0.726 176 D CB -0.915 39.869 40.800 -0.026 0.000 0.987 176 D HN 0.546 nan 8.370 nan 0.000 0.412 177 S N 1.256 116.958 115.700 0.003 0.000 2.547 177 S HA 0.673 5.557 4.470 0.690 0.000 0.281 177 S C -1.948 172.670 174.600 0.030 0.000 1.118 177 S CA -0.868 57.338 58.200 0.010 0.000 0.947 177 S CB 2.016 65.216 63.200 0.001 0.000 1.053 177 S HN 0.046 nan 8.310 nan 0.000 0.482 178 P HA 0.092 nan 4.420 nan 0.000 0.234 178 P C 0.792 178.132 177.300 0.067 0.000 1.167 178 P CA 0.632 63.760 63.100 0.045 0.000 0.763 178 P CB 0.061 31.784 31.700 0.038 0.000 0.835 179 A N -1.020 121.845 122.820 0.074 0.000 2.115 179 A HA 0.088 4.823 4.320 0.690 0.000 0.211 179 A C 1.148 178.823 177.584 0.151 0.000 1.169 179 A CA 0.104 52.210 52.037 0.115 0.000 0.787 179 A CB -0.718 18.356 19.000 0.123 0.000 0.858 179 A HN 0.348 nan 8.150 nan 0.000 0.474 180 C N 2.461 121.827 119.300 0.110 0.000 2.281 180 C HA 0.610 5.484 4.460 0.690 0.000 0.336 180 C C -0.154 174.899 174.990 0.106 0.000 1.217 180 C CA -0.779 58.313 59.018 0.124 0.000 1.730 180 C CB -0.929 26.845 27.740 0.057 0.000 2.338 180 C HN 0.389 nan 8.230 nan 0.000 0.521 181 K N 4.040 124.513 120.400 0.122 0.000 2.349 181 K HA 0.667 5.401 4.320 0.690 0.000 0.243 181 K C -0.797 175.826 176.600 0.037 0.000 1.058 181 K CA -0.591 55.747 56.287 0.085 0.000 0.871 181 K CB 1.478 34.049 32.500 0.118 0.000 1.337 181 K HN 0.430 nan 8.250 nan 0.000 0.469 182 V N 0.996 120.918 119.914 0.015 0.000 2.713 182 V HA 0.332 4.866 4.120 0.690 0.000 0.307 182 V C -0.193 175.891 176.094 -0.016 0.000 1.052 182 V CA -0.643 61.634 62.300 -0.038 0.000 0.967 182 V CB 1.549 33.343 31.823 -0.048 0.000 1.019 182 V HN 0.639 nan 8.190 nan 0.000 0.459 183 Q N 2.960 122.725 119.800 -0.058 0.000 2.292 183 Q HA 0.603 5.358 4.340 0.690 0.000 0.270 183 Q C -2.011 173.905 176.000 -0.141 0.000 1.024 183 Q CA -0.545 55.216 55.803 -0.071 0.000 0.768 183 Q CB 1.869 30.562 28.738 -0.075 0.000 1.250 183 Q HN 0.700 nan 8.270 nan 0.000 0.447 184 L N 2.191 123.302 121.223 -0.186 0.000 2.334 184 L HA 0.598 5.352 4.340 0.690 0.000 0.270 184 L C -0.546 176.023 176.870 -0.501 0.000 1.018 184 L CA -0.851 53.831 54.840 -0.264 0.000 0.811 184 L CB 1.780 43.748 42.059 -0.152 0.000 1.271 184 L HN 0.661 nan 8.230 nan 0.000 0.443 185 D N -0.352 119.869 120.400 -0.299 0.000 2.696 185 D HA 0.131 5.185 4.640 0.690 0.000 0.251 185 D C 0.844 177.091 176.300 -0.089 0.000 1.188 185 D CA -0.280 53.616 54.000 -0.172 0.000 0.876 185 D CB 2.085 43.008 40.800 0.205 0.000 1.334 185 D HN 0.669 nan 8.370 nan 0.000 0.540 186 T N 1.393 115.894 114.554 -0.089 0.000 2.803 186 T HA -0.203 4.561 4.350 0.690 0.000 0.269 186 T C 1.877 176.664 174.700 0.144 0.000 1.052 186 T CA 0.747 62.908 62.100 0.102 0.000 1.136 186 T CB -0.440 68.517 68.868 0.149 0.000 0.864 186 T HN 0.408 nan 8.240 nan 0.000 0.467 187 F N 2.597 122.537 119.950 -0.017 0.000 2.075 187 F HA -0.097 4.846 4.527 0.693 0.000 0.297 187 F C 2.516 178.244 175.800 -0.121 0.000 1.113 187 F CA 1.472 59.419 58.000 -0.089 0.000 1.218 187 F CB -0.685 38.193 39.000 -0.203 0.000 0.984 187 F HN 0.187 nan 8.300 nan 0.000 0.472 188 H N -0.025 118.888 119.070 -0.261 0.000 2.423 188 H HA -0.061 4.906 4.556 0.687 0.000 0.297 188 H C 2.309 177.459 175.328 -0.298 0.000 1.075 188 H CA 1.801 57.625 56.048 -0.374 0.000 1.342 188 H CB -0.468 29.222 29.762 -0.121 0.000 1.395 188 H HN 0.383 nan 8.280 nan 0.000 0.530 189 M N 0.400 119.924 119.600 -0.126 0.000 2.132 189 M HA -0.152 4.742 4.480 0.690 0.000 0.263 189 M C 2.146 178.182 176.300 -0.440 0.000 1.065 189 M CA 1.266 56.403 55.300 -0.271 0.000 1.122 189 M CB -0.284 32.169 32.600 -0.245 0.000 1.365 189 M HN 0.102 nan 8.290 nan 0.000 0.411 190 N N 0.840 119.393 118.700 -0.246 0.000 2.334 190 N HA -0.129 5.025 4.740 0.690 0.000 0.187 190 N C 1.119 176.518 175.510 -0.184 0.000 1.016 190 N CA 1.280 54.262 53.050 -0.114 0.000 0.879 190 N CB -0.060 38.481 38.487 0.091 0.000 0.965 190 N HN 0.372 nan 8.380 nan 0.000 0.438 191 I N -0.628 119.799 120.570 -0.238 0.000 2.499 191 I HA 0.001 4.585 4.170 0.690 0.000 0.243 191 I C 1.721 177.742 176.117 -0.160 0.000 1.085 191 I CA 0.488 61.684 61.300 -0.174 0.000 1.422 191 I CB -0.070 37.823 38.000 -0.177 0.000 1.165 191 I HN 0.022 nan 8.210 nan 0.000 0.440 192 E N 0.604 120.696 120.200 -0.179 0.000 2.340 192 E HA 0.068 4.832 4.350 0.690 0.000 0.194 192 E C 0.213 176.703 176.600 -0.183 0.000 0.996 192 E CA 0.378 56.684 56.400 -0.157 0.000 0.869 192 E CB 0.082 29.705 29.700 -0.129 0.000 0.835 192 E HN 0.378 nan 8.360 nan 0.000 0.493 193 E N 1.447 121.484 120.200 -0.273 0.000 2.259 193 E HA 0.055 4.819 4.350 0.690 0.000 0.281 193 E C 1.166 177.592 176.600 -0.289 0.000 1.027 193 E CA 0.035 56.258 56.400 -0.295 0.000 0.838 193 E CB 1.416 30.869 29.700 -0.411 0.000 1.066 193 E HN 0.105 nan 8.360 nan 0.000 0.401 194 T N -0.343 114.104 114.554 -0.178 0.000 2.777 194 T HA -0.093 4.671 4.350 0.690 0.000 0.266 194 T C 1.059 175.692 174.700 -0.112 0.000 1.040 194 T CA 0.616 62.644 62.100 -0.121 0.000 1.141 194 T CB 0.181 69.006 68.868 -0.071 0.000 0.868 194 T HN 0.224 nan 8.240 nan 0.000 0.444 195 S N -0.555 115.074 115.700 -0.117 0.000 2.672 195 S HA 0.532 5.416 4.470 0.690 0.000 0.291 195 S C 0.073 174.644 174.600 -0.048 0.000 1.145 195 S CA -0.923 57.256 58.200 -0.035 0.000 1.013 195 S CB 0.482 63.687 63.200 0.009 0.000 1.017 195 S HN 0.177 nan 8.310 nan 0.000 0.487 196 F N 3.504 123.433 119.950 -0.035 0.000 2.095 196 F HA -0.004 4.936 4.527 0.689 0.000 0.298 196 F C 2.608 178.401 175.800 -0.012 0.000 1.104 196 F CA 1.836 59.818 58.000 -0.031 0.000 1.232 196 F CB -0.309 38.660 39.000 -0.053 0.000 0.987 196 F HN 0.618 nan 8.300 nan 0.000 0.475 197 R N 0.686 121.301 120.500 0.191 0.000 2.080 197 R HA -0.189 4.565 4.340 0.690 0.000 0.236 197 R C 1.860 178.196 176.300 0.060 0.000 1.137 197 R CA 2.273 58.434 56.100 0.102 0.000 0.943 197 R CB -0.508 29.838 30.300 0.077 0.000 0.846 197 R HN 0.156 nan 8.270 nan 0.000 0.431 198 D N 0.231 120.656 120.400 0.041 0.000 2.178 198 D HA -0.137 4.917 4.640 0.690 0.000 0.201 198 D C 1.741 178.045 176.300 0.007 0.000 0.980 198 D CA 1.447 55.457 54.000 0.017 0.000 0.842 198 D CB -0.303 40.500 40.800 0.005 0.000 0.948 198 D HN 0.456 nan 8.370 nan 0.000 0.472 199 A N 1.089 123.909 122.820 0.001 0.000 1.877 199 A HA -0.151 4.583 4.320 0.690 0.000 0.216 199 A C 2.177 179.770 177.584 0.016 0.000 1.186 199 A CA 0.895 52.925 52.037 -0.012 0.000 0.620 199 A CB -0.441 18.531 19.000 -0.046 0.000 0.822 199 A HN 0.098 nan 8.150 nan 0.000 0.443 200 I N 0.079 120.677 120.570 0.046 0.000 2.202 200 I HA -0.183 4.401 4.170 0.690 0.000 0.242 200 I C 2.480 178.603 176.117 0.011 0.000 1.091 200 I CA 1.102 62.425 61.300 0.039 0.000 1.368 200 I CB -1.408 36.617 38.000 0.042 0.000 1.058 200 I HN 0.290 nan 8.210 nan 0.000 0.410 201 L N 0.730 121.963 121.223 0.017 0.000 2.079 201 L HA -0.182 4.572 4.340 0.690 0.000 0.210 201 L C 2.696 179.573 176.870 0.011 0.000 1.081 201 L CA 1.329 56.178 54.840 0.015 0.000 0.752 201 L CB -0.787 41.283 42.059 0.018 0.000 0.896 201 L HN 0.181 nan 8.230 nan 0.000 0.433 202 A N -1.203 121.622 122.820 0.008 0.000 2.070 202 A HA -0.187 4.547 4.320 0.690 0.000 0.220 202 A C 2.107 179.693 177.584 0.004 0.000 1.159 202 A CA 1.480 53.519 52.037 0.004 0.000 0.656 202 A CB -0.861 18.137 19.000 -0.003 0.000 0.800 202 A HN 0.581 nan 8.150 nan 0.000 0.453 203 C N -0.119 119.183 119.300 0.003 0.000 2.673 203 C HA 0.203 5.077 4.460 0.690 0.000 0.274 203 C C 1.142 176.140 174.990 0.013 0.000 1.276 203 C CA -0.701 58.318 59.018 0.001 0.000 1.701 203 C CB -1.735 25.998 27.740 -0.013 0.000 1.836 203 C HN 0.552 nan 8.230 nan 0.000 0.596 204 K N 1.263 121.675 120.400 0.020 0.000 2.473 204 K HA 0.167 4.901 4.320 0.690 0.000 0.277 204 K C 1.284 177.914 176.600 0.049 0.000 1.052 204 K CA 1.301 57.611 56.287 0.037 0.000 1.114 204 K CB -0.213 32.306 32.500 0.032 0.000 0.869 204 K HN 0.570 nan 8.250 nan 0.000 0.481 205 G N 3.815 112.660 108.800 0.076 0.000 2.168 205 G HA2 -0.303 4.072 3.960 0.690 0.000 0.263 205 G HA3 -0.303 4.072 3.960 0.690 0.000 0.263 205 G C 0.333 175.280 174.900 0.079 0.000 0.977 205 G CA 0.834 45.981 45.100 0.079 0.000 0.659 205 G HN 0.736 nan 8.290 nan 0.000 0.533 206 K N -1.353 119.091 120.400 0.073 0.000 2.533 206 K HA 0.372 5.106 4.320 0.690 0.000 0.202 206 K C 0.344 176.985 176.600 0.068 0.000 1.096 206 K CA -0.451 55.875 56.287 0.064 0.000 1.056 206 K CB 0.762 33.284 32.500 0.038 0.000 0.890 206 K HN 0.293 nan 8.250 nan 0.000 0.552 207 M N 0.810 120.462 119.600 0.086 0.000 2.105 207 M HA 0.220 5.114 4.480 0.690 0.000 0.350 207 M C 0.829 177.266 176.300 0.228 0.000 1.308 207 M CA 0.046 55.371 55.300 0.042 0.000 1.108 207 M CB 1.313 33.764 32.600 -0.248 0.000 1.622 207 M HN 0.167 nan 8.290 nan 0.000 0.468 208 G N 2.340 111.258 108.800 0.196 0.000 2.608 208 G HA2 0.052 4.427 3.960 0.690 0.000 0.210 208 G HA3 0.052 4.427 3.960 0.690 0.000 0.210 208 G C -0.140 174.989 174.900 0.381 0.000 1.139 208 G CA 0.242 45.501 45.100 0.265 0.000 0.812 208 G HN 0.652 nan 8.290 nan 0.000 0.529 209 H N -1.892 117.291 119.070 0.187 0.000 3.017 209 H HA 0.640 5.609 4.556 0.689 0.000 0.346 209 H C -2.359 173.097 175.328 0.213 0.000 1.286 209 H CA -2.010 54.172 56.048 0.224 0.000 1.120 209 H CB 1.790 31.595 29.762 0.071 0.000 1.860 209 H HN -0.079 nan 8.280 nan 0.000 0.542 210 F N 2.429 122.105 119.950 -0.456 0.000 2.630 210 F HA 0.334 5.276 4.527 0.692 0.000 0.325 210 F C -1.247 174.408 175.800 -0.242 0.000 1.184 210 F CA -0.273 57.545 58.000 -0.305 0.000 1.011 210 F CB 1.094 40.009 39.000 -0.142 0.000 1.268 210 F HN 0.630 nan 8.300 nan 0.000 0.480 211 H N 6.084 124.806 119.070 -0.580 0.000 2.473 211 H HA 0.576 5.543 4.556 0.684 0.000 0.327 211 H C -0.831 174.376 175.328 -0.202 0.000 1.105 211 H CA -0.917 54.950 56.048 -0.302 0.000 1.280 211 H CB 1.672 31.316 29.762 -0.197 0.000 1.450 211 H HN 0.415 nan 8.280 nan 0.000 0.492 212 L N 2.874 124.152 121.223 0.092 0.000 2.322 212 L HA 0.583 5.337 4.340 0.690 0.000 0.281 212 L C 0.326 177.287 176.870 0.152 0.000 1.014 212 L CA -0.526 54.437 54.840 0.206 0.000 0.815 212 L CB 1.805 44.002 42.059 0.231 0.000 1.247 212 L HN 0.760 nan 8.230 nan 0.000 0.421 213 G N 1.745 110.742 108.800 0.329 0.000 2.702 213 G HA2 0.351 4.725 3.960 0.690 0.000 0.296 213 G HA3 0.351 4.725 3.960 0.690 0.000 0.296 213 G C -1.236 173.892 174.900 0.379 0.000 1.463 213 G CA -0.522 44.721 45.100 0.238 0.000 0.890 213 G HN 0.326 nan 8.290 nan 0.000 0.534 214 E N 0.315 120.696 120.200 0.301 0.000 2.421 214 E HA 0.403 5.167 4.350 0.690 0.000 0.253 214 E C 1.827 178.561 176.600 0.223 0.000 1.277 214 E CA 0.222 56.790 56.400 0.279 0.000 0.968 214 E CB 1.020 30.839 29.700 0.198 0.000 1.040 214 E HN 0.567 nan 8.360 nan 0.000 0.512 215 A N 1.771 124.692 122.820 0.168 0.000 1.917 215 A HA -0.257 4.477 4.320 0.690 0.000 0.219 215 A C 1.165 178.919 177.584 0.284 0.000 1.182 215 A CA 2.337 54.490 52.037 0.194 0.000 0.633 215 A CB -0.620 18.444 19.000 0.108 0.000 0.819 215 A HN 0.596 nan 8.150 nan 0.000 0.448 216 N N -1.885 116.915 118.700 0.166 0.000 2.321 216 N HA 0.152 5.306 4.740 0.690 0.000 0.242 216 N C 0.093 175.592 175.510 -0.017 0.000 1.141 216 N CA 0.078 53.188 53.050 0.101 0.000 0.864 216 N CB -0.018 38.504 38.487 0.058 0.000 1.100 216 N HN 0.484 nan 8.380 nan 0.000 0.510 217 R N -1.003 119.482 120.500 -0.024 0.000 3.776 217 R HA -0.144 4.610 4.340 0.690 0.000 0.312 217 R C -0.563 175.700 176.300 -0.062 0.000 1.181 217 R CA 0.405 56.434 56.100 -0.118 0.000 0.836 217 R CB -2.427 27.703 30.300 -0.283 0.000 1.324 217 R HN 0.374 nan 8.270 nan 0.000 0.501 218 L N 0.809 122.029 121.223 -0.006 0.000 2.479 218 L HA 0.334 5.088 4.340 0.690 0.000 0.248 218 L C -1.651 175.215 176.870 -0.007 0.000 1.205 218 L CA -1.987 52.846 54.840 -0.013 0.000 0.817 218 L CB 0.245 42.305 42.059 0.002 0.000 1.162 218 L HN -0.263 nan 8.230 nan 0.000 0.486 219 P HA 0.073 nan 4.420 nan 0.000 0.268 219 P C -2.412 174.835 177.300 -0.087 0.000 1.204 219 P CA -0.903 62.162 63.100 -0.059 0.000 0.768 219 P CB 0.015 31.682 31.700 -0.055 0.000 0.842 220 P HA -0.073 nan 4.420 nan 0.000 0.266 220 P C 0.916 177.808 177.300 -0.681 0.000 1.193 220 P CA 1.110 64.003 63.100 -0.345 0.000 0.770 220 P CB 0.263 31.545 31.700 -0.698 0.000 0.836 221 G N 2.405 110.613 108.800 -0.985 0.000 2.241 221 G HA2 -0.257 4.117 3.960 0.690 0.000 0.244 221 G HA3 -0.257 4.117 3.960 0.690 0.000 0.244 221 G C 0.806 175.337 174.900 -0.615 0.000 0.998 221 G CA 0.114 44.198 45.100 -1.694 0.000 0.621 221 G HN 0.558 nan 8.290 nan 0.000 0.519 222 E N 0.331 120.359 120.200 -0.286 0.000 2.472 222 E HA 0.366 5.130 4.350 0.690 0.000 0.196 222 E C 1.600 178.186 176.600 -0.024 0.000 1.033 222 E CA 0.376 56.701 56.400 -0.125 0.000 0.886 222 E CB 0.549 30.200 29.700 -0.083 0.000 0.944 222 E HN 0.569 nan 8.360 nan 0.000 0.492 223 G N 0.782 109.615 108.800 0.055 0.000 3.217 223 G HA2 0.189 4.563 3.960 0.690 0.000 0.213 223 G HA3 0.189 4.563 3.960 0.690 0.000 0.213 223 G C 0.274 175.233 174.900 0.099 0.000 1.294 223 G CA -0.623 44.531 45.100 0.090 0.000 0.987 223 G HN 0.070 nan 8.290 nan 0.000 0.584 224 R N -0.668 119.860 120.500 0.046 0.000 2.362 224 R HA 0.351 5.105 4.340 0.690 0.000 0.227 224 R C 0.244 176.459 176.300 -0.142 0.000 0.905 224 R CA -0.385 55.709 56.100 -0.011 0.000 1.067 224 R CB -0.214 30.082 30.300 -0.008 0.000 1.078 224 R HN 0.196 nan 8.270 nan 0.000 0.516 225 L N 3.513 124.563 121.223 -0.288 0.000 2.483 225 L HA 0.167 4.922 4.340 0.690 0.000 0.276 225 L C -1.635 174.712 176.870 -0.872 0.000 1.213 225 L CA -1.682 52.734 54.840 -0.707 0.000 0.843 225 L CB 0.438 41.835 42.059 -1.103 0.000 1.107 225 L HN -0.027 nan 8.230 nan 0.000 0.487 226 P HA -0.025 nan 4.420 nan 0.000 0.244 226 P C 0.192 177.231 177.300 -0.435 0.000 1.769 226 P CA -0.068 62.728 63.100 -0.507 0.000 1.102 226 P CB -0.182 31.238 31.700 -0.466 0.000 1.937 227 W N 1.142 122.463 121.300 0.036 0.000 2.363 227 W HA -0.130 4.943 4.660 0.688 0.000 0.296 227 W C 1.901 178.550 176.519 0.216 0.000 1.212 227 W CA 0.560 58.020 57.345 0.192 0.000 1.260 227 W CB -0.784 28.972 29.460 0.494 0.000 1.131 227 W HN 0.196 nan 8.180 nan 0.000 0.530 228 D N 0.174 120.769 120.400 0.325 0.000 2.123 228 D HA -0.232 4.822 4.640 0.690 0.000 0.196 228 D C 1.832 178.220 176.300 0.147 0.000 0.992 228 D CA 1.744 55.872 54.000 0.213 0.000 0.833 228 D CB -0.554 40.321 40.800 0.123 0.000 0.954 228 D HN 0.374 nan 8.370 nan 0.000 0.455 229 E N 0.372 120.607 120.200 0.058 0.000 2.106 229 E HA -0.127 4.637 4.350 0.690 0.000 0.192 229 E C 2.344 178.952 176.600 0.013 0.000 0.984 229 E CA 0.454 56.863 56.400 0.015 0.000 0.806 229 E CB 0.039 29.711 29.700 -0.046 0.000 0.750 229 E HN 0.246 nan 8.360 nan 0.000 0.458 230 I N 0.003 120.552 120.570 -0.035 0.000 2.090 230 I HA -0.254 4.331 4.170 0.690 0.000 0.236 230 I C 2.136 178.183 176.117 -0.118 0.000 1.064 230 I CA 1.249 62.500 61.300 -0.081 0.000 1.324 230 I CB -0.536 37.371 38.000 -0.155 0.000 1.044 230 I HN 0.101 nan 8.210 nan 0.000 0.399 231 F N 1.159 121.178 119.950 0.115 0.000 2.234 231 F HA -0.068 4.872 4.527 0.689 0.000 0.299 231 F C 2.580 178.386 175.800 0.011 0.000 1.087 231 F CA 1.196 59.221 58.000 0.042 0.000 1.340 231 F CB -0.921 38.103 39.000 0.040 0.000 1.031 231 F HN 0.049 nan 8.300 nan 0.000 0.500 232 G N -0.291 108.616 108.800 0.179 0.000 2.422 232 G HA2 -0.184 4.190 3.960 0.690 0.000 0.218 232 G HA3 -0.184 4.190 3.960 0.690 0.000 0.218 232 G C 1.860 176.799 174.900 0.064 0.000 1.146 232 G CA 0.771 45.933 45.100 0.104 0.000 0.769 232 G HN 0.429 nan 8.290 nan 0.000 0.547 233 A N 0.336 123.181 122.820 0.042 0.000 1.929 233 A HA 0.228 4.962 4.320 0.690 0.000 0.216 233 A C 2.382 179.963 177.584 -0.006 0.000 1.176 233 A CA 0.860 52.909 52.037 0.020 0.000 0.628 233 A CB -0.290 18.723 19.000 0.023 0.000 0.816 233 A HN 0.341 nan 8.150 nan 0.000 0.444 234 L N -0.690 120.508 121.223 -0.042 0.000 2.093 234 L HA -0.172 4.582 4.340 0.690 0.000 0.208 234 L C 2.504 179.407 176.870 0.054 0.000 1.085 234 L CA 1.462 56.268 54.840 -0.057 0.000 0.755 234 L CB -0.314 41.655 42.059 -0.149 0.000 0.904 234 L HN 0.363 nan 8.230 nan 0.000 0.435 235 K N -0.221 120.219 120.400 0.066 0.000 2.062 235 K HA -0.195 4.539 4.320 0.690 0.000 0.205 235 K C 1.970 178.599 176.600 0.049 0.000 1.051 235 K CA 1.070 57.395 56.287 0.063 0.000 0.941 235 K CB -0.086 32.449 32.500 0.059 0.000 0.719 235 K HN 0.244 nan 8.250 nan 0.000 0.440 236 E N 1.393 121.618 120.200 0.042 0.000 2.118 236 E HA -0.189 4.575 4.350 0.690 0.000 0.195 236 E C 1.692 178.313 176.600 0.036 0.000 0.992 236 E CA 1.222 57.643 56.400 0.034 0.000 0.804 236 E CB -0.036 29.682 29.700 0.030 0.000 0.741 236 E HN 0.454 nan 8.360 nan 0.000 0.458 237 I N -3.657 116.938 120.570 0.042 0.000 3.812 237 I HA 0.360 4.944 4.170 0.690 0.000 0.320 237 I C 1.041 177.203 176.117 0.075 0.000 1.276 237 I CA 0.391 61.722 61.300 0.051 0.000 1.164 237 I CB 0.175 38.201 38.000 0.043 0.000 1.009 237 I HN 0.098 nan 8.210 nan 0.000 0.431 238 G N 1.791 110.635 108.800 0.072 0.000 2.305 238 G HA2 -0.366 4.008 3.960 0.690 0.000 0.287 238 G HA3 -0.366 4.008 3.960 0.690 0.000 0.287 238 G C 0.022 174.984 174.900 0.102 0.000 1.036 238 G CA 0.357 45.498 45.100 0.069 0.000 0.887 238 G HN 0.751 nan 8.290 nan 0.000 0.505 239 Y N 0.346 120.640 120.300 -0.010 0.000 2.569 239 Y HA 0.364 5.327 4.550 0.688 0.000 0.332 239 Y C 1.079 176.982 175.900 0.006 0.000 1.120 239 Y CA 0.366 58.461 58.100 -0.009 0.000 1.416 239 Y CB 0.839 39.266 38.460 -0.056 0.000 1.210 239 Y HN 0.157 nan 8.280 nan 0.000 0.528 240 D N 3.579 123.694 120.400 -0.474 0.000 2.469 240 D HA 0.209 5.263 4.640 0.690 0.000 0.215 240 D C 0.763 176.727 176.300 -0.560 0.000 1.154 240 D CA 0.230 53.990 54.000 -0.400 0.000 0.832 240 D CB 0.156 40.853 40.800 -0.171 0.000 1.008 240 D HN 0.731 nan 8.370 nan 0.000 0.506 241 G N -0.516 107.568 108.800 -1.193 0.000 2.508 241 G HA2 0.323 4.698 3.960 0.690 0.000 0.278 241 G HA3 0.323 4.698 3.960 0.690 0.000 0.278 241 G C 0.185 174.928 174.900 -0.262 0.000 1.389 241 G CA -0.232 44.483 45.100 -0.641 0.000 1.050 241 G HN 0.228 nan 8.290 nan 0.000 0.522 242 T N -1.890 112.759 114.554 0.159 0.000 2.930 242 T HA 0.454 5.218 4.350 0.690 0.000 0.306 242 T C -0.348 174.668 174.700 0.527 0.000 1.045 242 T CA -0.002 62.298 62.100 0.334 0.000 1.134 242 T CB 0.947 70.040 68.868 0.374 0.000 0.961 242 T HN 0.210 nan 8.240 nan 0.000 0.545 243 I N 2.083 122.908 120.570 0.425 0.000 2.534 243 I HA 0.490 5.074 4.170 0.690 0.000 0.288 243 I C -0.780 175.559 176.117 0.370 0.000 1.077 243 I CA -0.762 60.790 61.300 0.420 0.000 1.051 243 I CB 2.420 40.659 38.000 0.399 0.000 1.234 243 I HN 0.534 nan 8.210 nan 0.000 0.425 244 V N 6.317 126.429 119.914 0.330 0.000 2.569 244 V HA 0.477 5.012 4.120 0.690 0.000 0.301 244 V C -0.019 176.113 176.094 0.063 0.000 1.044 244 V CA -0.766 61.681 62.300 0.245 0.000 0.874 244 V CB 1.894 33.949 31.823 0.385 0.000 1.002 244 V HN 0.777 nan 8.190 nan 0.000 0.424 245 M N 2.477 122.080 119.600 0.006 0.000 2.217 245 M HA 0.611 5.505 4.480 0.690 0.000 0.354 245 M C -0.105 176.035 176.300 -0.267 0.000 1.225 245 M CA 0.320 55.564 55.300 -0.093 0.000 1.137 245 M CB 0.854 33.415 32.600 -0.064 0.000 1.576 245 M HN 0.694 nan 8.290 nan 0.000 0.461 246 E N 4.180 124.158 120.200 -0.370 0.000 3.303 246 E HA 0.435 5.199 4.350 0.690 0.000 0.215 246 E C -2.645 173.540 176.600 -0.693 0.000 1.181 246 E CA -1.993 54.035 56.400 -0.620 0.000 0.998 246 E CB 0.891 30.087 29.700 -0.840 0.000 1.312 246 E HN 0.494 nan 8.360 nan 0.000 0.412 247 P HA 0.194 nan 4.420 nan 0.000 0.287 247 P C -1.145 175.815 177.300 -0.567 0.000 1.281 247 P CA -0.184 62.688 63.100 -0.379 0.000 0.781 247 P CB 0.264 31.898 31.700 -0.111 0.000 0.903 248 F N 2.904 122.731 119.950 -0.205 0.000 2.359 248 F HA 0.404 5.333 4.527 0.671 0.000 0.369 248 F C 1.195 176.854 175.800 -0.235 0.000 1.084 248 F CA -0.132 57.720 58.000 -0.246 0.000 1.096 248 F CB 0.900 39.718 39.000 -0.303 0.000 1.335 248 F HN 0.207 nan 8.300 nan 0.000 0.457 249 M N 1.003 120.542 119.600 -0.102 0.000 2.331 249 M HA 0.265 5.159 4.480 0.690 0.000 0.266 249 M C 0.374 176.598 176.300 -0.126 0.000 1.055 249 M CA 0.301 55.526 55.300 -0.125 0.000 1.048 249 M CB 0.649 33.149 32.600 -0.168 0.000 1.460 249 M HN 0.207 nan 8.290 nan 0.000 0.519 250 R N 1.930 122.350 120.500 -0.133 0.000 2.532 250 R HA 0.395 5.149 4.340 0.690 0.000 0.295 250 R C -0.360 175.870 176.300 -0.117 0.000 0.968 250 R CA -0.525 55.503 56.100 -0.119 0.000 0.916 250 R CB 1.688 31.911 30.300 -0.128 0.000 1.124 250 R HN 0.112 nan 8.270 nan 0.000 0.463 251 K N -0.209 120.137 120.400 -0.089 0.000 2.267 251 K HA 0.625 5.359 4.320 0.690 0.000 0.236 251 K C 0.523 177.094 176.600 -0.048 0.000 1.030 251 K CA -0.291 55.949 56.287 -0.079 0.000 0.930 251 K CB 1.161 33.646 32.500 -0.025 0.000 1.182 251 K HN 0.536 nan 8.250 nan 0.000 0.474 252 G N -1.130 107.664 108.800 -0.011 0.000 2.176 252 G HA2 -0.175 4.199 3.960 0.690 0.000 0.253 252 G HA3 -0.175 4.199 3.960 0.690 0.000 0.253 252 G C 0.249 175.144 174.900 -0.008 0.000 0.979 252 G CA -0.070 45.035 45.100 0.009 0.000 0.641 252 G HN 0.999 nan 8.290 nan 0.000 0.530 253 G N -1.092 107.677 108.800 -0.051 0.000 3.013 253 G HA2 0.629 5.003 3.960 0.690 0.000 0.278 253 G HA3 0.629 5.003 3.960 0.690 0.000 0.278 253 G C 0.958 175.819 174.900 -0.065 0.000 1.353 253 G CA 0.918 45.980 45.100 -0.064 0.000 1.043 253 G HN 0.544 nan 8.290 nan 0.000 0.523 254 S N -1.072 114.596 115.700 -0.053 0.000 2.383 254 S HA -0.125 4.759 4.470 0.690 0.000 0.227 254 S C 2.545 177.099 174.600 -0.076 0.000 1.026 254 S CA 1.152 59.372 58.200 0.033 0.000 0.981 254 S CB -0.166 63.147 63.200 0.187 0.000 0.818 254 S HN 0.324 nan 8.310 nan 0.000 0.472 255 V N 1.922 121.573 119.914 -0.438 0.000 2.358 255 V HA -0.152 4.382 4.120 0.690 0.000 0.246 255 V C 2.411 178.260 176.094 -0.407 0.000 1.047 255 V CA 1.838 63.724 62.300 -0.690 0.000 1.035 255 V CB -1.062 30.245 31.823 -0.859 0.000 0.658 255 V HN 0.430 nan 8.190 nan 0.000 0.452 256 S N 0.002 115.505 115.700 -0.328 0.000 2.359 256 S HA -0.308 4.576 4.470 0.690 0.000 0.223 256 S C 2.085 176.393 174.600 -0.487 0.000 1.039 256 S CA 2.165 60.148 58.200 -0.361 0.000 1.042 256 S CB -0.485 62.567 63.200 -0.246 0.000 0.915 256 S HN 0.584 nan 8.310 nan 0.000 0.439 257 R N 1.459 121.781 120.500 -0.297 0.000 2.083 257 R HA -0.112 4.643 4.340 0.690 0.000 0.237 257 R C 2.378 178.560 176.300 -0.197 0.000 1.137 257 R CA 1.441 57.413 56.100 -0.213 0.000 0.951 257 R CB -0.583 29.783 30.300 0.110 0.000 0.851 257 R HN 0.388 nan 8.270 nan 0.000 0.434 258 A N 0.436 123.207 122.820 -0.082 0.000 1.978 258 A HA -0.113 4.621 4.320 0.690 0.000 0.220 258 A C 1.958 179.490 177.584 -0.087 0.000 1.170 258 A CA 1.715 53.745 52.037 -0.012 0.000 0.636 258 A CB -0.307 18.955 19.000 0.436 0.000 0.810 258 A HN 0.385 nan 8.150 nan 0.000 0.448 259 V N -4.560 115.173 119.914 -0.301 0.000 3.483 259 V HA 0.576 5.110 4.120 0.690 0.000 0.301 259 V C 1.091 176.905 176.094 -0.467 0.000 1.389 259 V CA 0.471 62.527 62.300 -0.407 0.000 1.101 259 V CB -0.762 30.513 31.823 -0.914 0.000 0.971 259 V HN 1.506 nan 8.190 nan 0.000 0.434 260 G N 0.633 109.041 108.800 -0.654 0.000 2.198 260 G HA2 -0.195 4.179 3.960 0.690 0.000 0.257 260 G HA3 -0.195 4.179 3.960 0.690 0.000 0.257 260 G C -0.021 174.144 174.900 -1.224 0.000 1.042 260 G CA 0.157 44.658 45.100 -0.998 0.000 0.791 260 G HN 0.944 nan 8.290 nan 0.000 0.502 261 V N 0.090 119.368 119.914 -1.061 0.000 2.322 261 V HA 0.377 4.912 4.120 0.690 0.000 0.258 261 V C 0.921 176.678 176.094 -0.562 0.000 1.074 261 V CA -0.062 61.859 62.300 -0.631 0.000 0.909 261 V CB -0.038 31.560 31.823 -0.376 0.000 1.090 261 V HN 0.479 nan 8.190 nan 0.000 0.486 262 W N 5.031 126.298 121.300 -0.054 0.000 3.239 262 W HA 0.345 5.422 4.660 0.695 0.000 0.348 262 W C 1.008 177.503 176.519 -0.040 0.000 1.183 262 W CA -0.814 56.502 57.345 -0.047 0.000 1.819 262 W CB 0.430 29.863 29.460 -0.045 0.000 1.091 262 W HN 0.520 nan 8.180 nan 0.000 0.629 263 R N -0.249 120.315 120.500 0.107 0.000 2.692 263 R HA 0.289 5.043 4.340 0.690 0.000 0.269 263 R C -1.584 174.718 176.300 0.003 0.000 1.030 263 R CA -0.987 55.150 56.100 0.060 0.000 0.882 263 R CB 0.880 31.216 30.300 0.061 0.000 1.250 263 R HN -0.226 nan 8.270 nan 0.000 0.465 264 D N 1.625 122.024 120.400 -0.003 0.000 2.371 264 D HA 0.102 5.156 4.640 0.690 0.000 0.256 264 D C 0.443 176.725 176.300 -0.030 0.000 1.193 264 D CA -0.140 53.845 54.000 -0.025 0.000 0.881 264 D CB 0.870 41.658 40.800 -0.021 0.000 1.143 264 D HN 0.514 nan 8.370 nan 0.000 0.473 265 M N 2.253 121.824 119.600 -0.049 0.000 2.371 265 M HA 0.006 4.900 4.480 0.690 0.000 0.246 265 M C 1.516 177.784 176.300 -0.053 0.000 1.103 265 M CA 0.212 55.483 55.300 -0.047 0.000 1.010 265 M CB -0.397 32.167 32.600 -0.059 0.000 1.457 265 M HN 0.488 nan 8.290 nan 0.000 0.486 266 S N -0.422 115.240 115.700 -0.064 0.000 2.548 266 S HA 0.050 4.934 4.470 0.690 0.000 0.215 266 S C 0.806 175.378 174.600 -0.047 0.000 0.976 266 S CA 0.028 58.185 58.200 -0.071 0.000 0.908 266 S CB -0.531 62.608 63.200 -0.102 0.000 0.781 266 S HN 0.666 nan 8.310 nan 0.000 0.519 267 N N 0.871 119.550 118.700 -0.034 0.000 2.758 267 N HA -0.189 4.966 4.740 0.690 0.000 0.248 267 N C 0.656 176.153 175.510 -0.022 0.000 1.076 267 N CA 0.191 53.227 53.050 -0.023 0.000 0.696 267 N CB -1.574 36.903 38.487 -0.018 0.000 0.979 267 N HN 1.028 nan 8.380 nan 0.000 0.550 268 G N -1.092 107.692 108.800 -0.026 0.000 2.233 268 G HA2 -0.221 4.153 3.960 0.690 0.000 0.270 268 G HA3 -0.221 4.153 3.960 0.690 0.000 0.270 268 G C 0.315 175.202 174.900 -0.021 0.000 1.011 268 G CA 0.796 45.883 45.100 -0.022 0.000 0.762 268 G HN 1.130 nan 8.290 nan 0.000 0.511 269 A N 0.298 123.100 122.820 -0.029 0.000 2.511 269 A HA 0.622 5.356 4.320 0.690 0.000 0.242 269 A C 1.219 178.796 177.584 -0.012 0.000 1.069 269 A CA 1.086 53.111 52.037 -0.021 0.000 0.763 269 A CB 0.153 19.134 19.000 -0.032 0.000 1.001 269 A HN 1.774 nan 8.150 nan 0.000 0.498 270 T N -0.058 114.500 114.554 0.008 0.000 2.754 270 T HA 0.228 4.992 4.350 0.690 0.000 0.286 270 T C 0.426 175.161 174.700 0.058 0.000 0.997 270 T CA 0.149 62.262 62.100 0.021 0.000 0.982 270 T CB 0.439 69.319 68.868 0.020 0.000 1.027 270 T HN 0.509 nan 8.240 nan 0.000 0.529 271 D N 0.195 120.643 120.400 0.079 0.000 2.218 271 D HA -0.026 5.028 4.640 0.690 0.000 0.204 271 D C 1.921 178.347 176.300 0.210 0.000 0.976 271 D CA 1.013 55.121 54.000 0.180 0.000 0.853 271 D CB -0.118 40.713 40.800 0.052 0.000 0.939 271 D HN 0.646 nan 8.370 nan 0.000 0.481 272 E N 0.468 120.736 120.200 0.112 0.000 2.158 272 E HA -0.037 4.727 4.350 0.690 0.000 0.191 272 E C 1.835 178.509 176.600 0.123 0.000 0.982 272 E CA 0.494 56.961 56.400 0.111 0.000 0.823 272 E CB -0.082 29.651 29.700 0.056 0.000 0.766 272 E HN 0.385 nan 8.360 nan 0.000 0.468 273 E N -0.171 120.084 120.200 0.092 0.000 2.150 273 E HA -0.101 4.663 4.350 0.690 0.000 0.193 273 E C 1.757 178.414 176.600 0.095 0.000 0.985 273 E CA 0.708 57.150 56.400 0.071 0.000 0.814 273 E CB -0.003 29.719 29.700 0.036 0.000 0.752 273 E HN 0.222 nan 8.360 nan 0.000 0.466 274 M N 0.828 120.503 119.600 0.124 0.000 2.156 274 M HA -0.117 4.777 4.480 0.690 0.000 0.264 274 M C 1.495 177.997 176.300 0.336 0.000 1.067 274 M CA 1.198 56.565 55.300 0.112 0.000 1.131 274 M CB -0.619 31.930 32.600 -0.084 0.000 1.368 274 M HN -0.009 nan 8.290 nan 0.000 0.416 275 D N 0.525 121.185 120.400 0.434 0.000 2.106 275 D HA -0.203 4.851 4.640 0.690 0.000 0.191 275 D C 1.901 178.351 176.300 0.249 0.000 0.997 275 D CA 1.496 55.759 54.000 0.438 0.000 0.834 275 D CB -0.305 40.701 40.800 0.343 0.000 0.956 275 D HN 0.297 nan 8.370 nan 0.000 0.448 276 E N 1.042 121.342 120.200 0.168 0.000 2.051 276 E HA -0.138 4.626 4.350 0.690 0.000 0.192 276 E C 2.033 178.680 176.600 0.079 0.000 0.991 276 E CA 1.224 57.683 56.400 0.099 0.000 0.799 276 E CB -0.093 29.648 29.700 0.069 0.000 0.748 276 E HN 0.156 nan 8.360 nan 0.000 0.449 277 R N -0.225 120.328 120.500 0.089 0.000 2.127 277 R HA -0.056 4.698 4.340 0.690 0.000 0.238 277 R C 2.316 178.646 176.300 0.050 0.000 1.134 277 R CA 1.148 57.283 56.100 0.059 0.000 0.975 277 R CB -0.370 29.968 30.300 0.063 0.000 0.865 277 R HN 0.247 nan 8.270 nan 0.000 0.447 278 A N 1.078 123.952 122.820 0.090 0.000 1.929 278 A HA -0.120 4.614 4.320 0.690 0.000 0.216 278 A C 2.006 179.611 177.584 0.034 0.000 1.176 278 A CA 0.953 52.996 52.037 0.010 0.000 0.628 278 A CB -0.235 18.728 19.000 -0.060 0.000 0.816 278 A HN 0.193 nan 8.150 nan 0.000 0.444 279 R N -0.889 119.633 120.500 0.037 0.000 2.096 279 R HA -0.098 4.656 4.340 0.690 0.000 0.235 279 R C 2.491 178.758 176.300 -0.055 0.000 1.127 279 R CA 1.478 57.558 56.100 -0.034 0.000 0.968 279 R CB -0.289 30.010 30.300 -0.001 0.000 0.861 279 R HN 0.563 nan 8.270 nan 0.000 0.440 280 R N 0.249 120.736 120.500 -0.020 0.000 2.075 280 R HA -0.074 4.680 4.340 0.690 0.000 0.232 280 R C 2.367 178.658 176.300 -0.016 0.000 1.126 280 R CA 1.619 57.707 56.100 -0.019 0.000 0.963 280 R CB -0.197 30.094 30.300 -0.014 0.000 0.858 280 R HN 0.054 nan 8.270 nan 0.000 0.435 281 S N 0.421 116.099 115.700 -0.037 0.000 2.382 281 S HA -0.121 4.763 4.470 0.690 0.000 0.228 281 S C 1.845 176.443 174.600 -0.002 0.000 1.027 281 S CA 1.079 59.252 58.200 -0.045 0.000 0.991 281 S CB -0.236 62.920 63.200 -0.074 0.000 0.823 281 S HN 0.351 nan 8.310 nan 0.000 0.469 282 L N 1.922 123.102 121.223 -0.072 0.000 2.017 282 L HA 0.006 4.761 4.340 0.690 0.000 0.208 282 L C 2.404 179.176 176.870 -0.164 0.000 1.073 282 L CA 2.235 56.960 54.840 -0.191 0.000 0.745 282 L CB -1.157 40.578 42.059 -0.540 0.000 0.894 282 L HN 0.315 nan 8.230 nan 0.000 0.432 283 Q N -1.084 118.641 119.800 -0.125 0.000 2.170 283 Q HA -0.245 4.509 4.340 0.690 0.000 0.203 283 Q C 2.062 178.003 176.000 -0.097 0.000 0.976 283 Q CA 1.967 57.703 55.803 -0.111 0.000 0.858 283 Q CB -0.665 28.028 28.738 -0.074 0.000 0.907 283 Q HN 0.556 nan 8.270 nan 0.000 0.433 284 F N -0.568 119.267 119.950 -0.192 0.000 2.075 284 F HA -0.195 4.746 4.527 0.689 0.000 0.297 284 F C 1.837 177.449 175.800 -0.312 0.000 1.113 284 F CA 1.673 59.541 58.000 -0.220 0.000 1.218 284 F CB -0.558 38.307 39.000 -0.225 0.000 0.984 284 F HN -0.036 nan 8.300 nan 0.000 0.472 285 V N 1.275 121.041 119.914 -0.248 0.000 2.287 285 V HA -0.333 4.201 4.120 0.690 0.000 0.248 285 V C 2.532 178.301 176.094 -0.542 0.000 1.053 285 V CA 2.408 64.438 62.300 -0.449 0.000 1.027 285 V CB -0.806 30.950 31.823 -0.112 0.000 0.646 285 V HN 0.307 nan 8.190 nan 0.000 0.447 286 R N -0.141 120.161 120.500 -0.330 0.000 2.105 286 R HA -0.176 4.578 4.340 0.690 0.000 0.239 286 R C 2.051 178.157 176.300 -0.323 0.000 1.135 286 R CA 1.696 57.630 56.100 -0.277 0.000 0.967 286 R CB -0.507 29.675 30.300 -0.197 0.000 0.861 286 R HN 0.538 nan 8.270 nan 0.000 0.442 287 D N 0.523 120.702 120.400 -0.368 0.000 2.117 287 D HA -0.121 4.933 4.640 0.690 0.000 0.197 287 D C 1.771 177.816 176.300 -0.424 0.000 0.987 287 D CA 1.117 54.909 54.000 -0.348 0.000 0.829 287 D CB -0.002 40.594 40.800 -0.339 0.000 0.961 287 D HN 0.006 nan 8.370 nan 0.000 0.460 288 K N 0.171 120.166 120.400 -0.674 0.000 2.211 288 K HA -0.042 4.692 4.320 0.690 0.000 0.203 288 K C 1.962 178.229 176.600 -0.555 0.000 1.050 288 K CA 0.141 56.003 56.287 -0.708 0.000 0.945 288 K CB -0.319 31.439 32.500 -1.236 0.000 0.732 288 K HN 0.152 nan 8.250 nan 0.000 0.451 289 L N 1.080 121.967 121.223 -0.561 0.000 2.156 289 L HA 0.054 4.808 4.340 0.690 0.000 0.208 289 L C 1.192 177.962 176.870 -0.167 0.000 1.095 289 L CA 0.644 55.312 54.840 -0.285 0.000 0.770 289 L CB -1.070 40.852 42.059 -0.228 0.000 0.914 289 L HN 0.015 nan 8.230 nan 0.000 0.439 290 A N 0.000 122.706 122.820 -0.189 0.000 2.254 290 A HA 0.000 4.734 4.320 0.690 0.000 0.244 290 A CA 0.000 51.960 52.037 -0.128 0.000 0.836 290 A CB 0.000 18.919 19.000 -0.136 0.000 0.831 290 A HN 0.000 nan 8.150 nan 0.000 0.486