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 2qun_1_D 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 0.000 176.275 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 N N 1.148 119.837 118.700 -0.018 0.000 2.354 2 N HA 0.418 5.156 4.740 -0.003 0.000 0.287 2 N C -1.598 173.937 175.510 0.041 0.000 1.016 2 N CA -0.612 52.440 53.050 0.003 0.000 0.871 2 N CB 2.051 40.572 38.487 0.056 0.000 1.299 2 N HN 0.327 nan 8.380 nan 0.000 0.482 3 K N 1.236 121.670 120.400 0.056 0.000 2.349 3 K HA 0.269 4.587 4.320 -0.003 0.000 0.288 3 K C -0.373 176.316 176.600 0.148 0.000 1.058 3 K CA -0.254 56.085 56.287 0.085 0.000 0.953 3 K CB 0.959 33.507 32.500 0.079 0.000 0.997 3 K HN 0.212 nan 8.250 nan 0.000 0.477 4 V N 2.712 122.722 119.914 0.159 0.000 2.394 4 V HA 0.472 4.590 4.120 -0.003 0.000 0.282 4 V C 0.639 176.930 176.094 0.330 0.000 1.031 4 V CA -0.607 61.832 62.300 0.232 0.000 0.881 4 V CB 1.452 33.382 31.823 0.180 0.000 0.982 4 V HN 0.968 nan 8.190 nan 0.000 0.451 5 G N 3.500 112.479 108.800 0.299 0.000 2.816 5 G HA2 0.744 4.702 3.960 -0.003 0.000 0.288 5 G HA3 0.744 4.702 3.960 -0.003 0.000 0.288 5 G C -1.315 173.492 174.900 -0.155 0.000 1.334 5 G CA -0.833 44.369 45.100 0.169 0.000 0.978 5 G HN 0.572 nan 8.290 nan 0.000 0.493 6 M N 0.263 119.564 119.600 -0.499 0.000 2.395 6 M HA 0.674 5.152 4.480 -0.003 0.000 0.307 6 M C -1.480 174.677 176.300 -0.239 0.000 1.091 6 M CA -1.237 53.657 55.300 -0.677 0.000 0.919 6 M CB 1.681 33.465 32.600 -1.361 0.000 1.662 6 M HN 0.342 nan 8.290 nan 0.000 0.440 7 F N 5.360 125.134 119.950 -0.292 0.000 2.538 7 F HA 0.152 4.677 4.527 -0.003 0.000 0.371 7 F C 0.643 176.443 175.800 0.000 0.000 1.087 7 F CA 0.414 58.359 58.000 -0.092 0.000 1.250 7 F CB 0.611 39.493 39.000 -0.197 0.000 1.110 7 F HN 0.754 nan 8.300 nan 0.000 0.570 8 Y N 1.984 121.941 120.300 -0.572 0.000 2.384 8 Y HA -0.098 4.450 4.550 -0.004 0.000 0.289 8 Y C 1.700 177.515 175.900 -0.142 0.000 1.152 8 Y CA 1.289 59.212 58.100 -0.295 0.000 1.258 8 Y CB -2.026 36.273 38.460 -0.269 0.000 0.979 8 Y HN 0.511 nan 8.280 nan 0.000 0.549 9 T N -3.451 110.714 114.554 -0.649 0.000 3.235 9 T HA -0.011 4.337 4.350 -0.003 0.000 0.251 9 T C 1.371 175.956 174.700 -0.192 0.000 1.060 9 T CA -0.006 61.800 62.100 -0.489 0.000 0.949 9 T CB -1.223 67.409 68.868 -0.394 0.000 1.020 9 T HN 0.601 nan 8.240 nan 0.000 0.564 10 Y N 0.944 121.034 120.300 -0.350 0.000 2.139 10 Y HA -0.233 4.315 4.550 -0.004 0.000 0.282 10 Y C 1.778 177.350 175.900 -0.547 0.000 1.179 10 Y CA 1.664 59.407 58.100 -0.594 0.000 1.161 10 Y CB -0.133 37.694 38.460 -1.055 0.000 0.970 10 Y HN 0.323 nan 8.280 nan 0.000 0.511 11 W N -0.884 120.278 121.300 -0.231 0.000 2.872 11 W HA 0.201 4.860 4.660 -0.003 0.000 0.266 11 W C 1.194 177.574 176.519 -0.233 0.000 1.276 11 W CA 0.614 57.790 57.345 -0.281 0.000 1.471 11 W CB -0.515 28.852 29.460 -0.156 0.000 1.071 11 W HN -0.067 nan 8.180 nan 0.000 0.619 12 S N 0.365 116.049 115.700 -0.027 0.000 2.687 12 S HA 0.286 4.754 4.470 -0.003 0.000 0.283 12 S C 0.996 175.491 174.600 -0.176 0.000 1.170 12 S CA 0.152 58.287 58.200 -0.109 0.000 1.008 12 S CB 1.610 64.714 63.200 -0.160 0.000 1.026 12 S HN 0.094 nan 8.310 nan 0.000 0.541 13 T N -0.450 114.000 114.554 -0.173 0.000 3.040 13 T HA 0.409 4.757 4.350 -0.003 0.000 0.266 13 T C -0.211 174.324 174.700 -0.275 0.000 1.005 13 T CA -0.391 61.586 62.100 -0.205 0.000 0.906 13 T CB 0.062 68.851 68.868 -0.132 0.000 1.082 13 T HN 0.447 nan 8.240 nan 0.000 0.531 14 E N 0.100 120.143 120.200 -0.262 0.000 2.277 14 E HA 0.338 4.686 4.350 -0.003 0.000 0.266 14 E C -0.547 175.907 176.600 -0.242 0.000 0.901 14 E CA -0.905 55.360 56.400 -0.225 0.000 0.782 14 E CB 1.195 30.867 29.700 -0.046 0.000 1.228 14 E HN 0.361 nan 8.360 nan 0.000 0.424 15 W N 0.454 121.829 121.300 0.126 0.000 2.595 15 W HA 0.034 4.692 4.660 -0.005 0.000 0.257 15 W C 0.981 177.661 176.519 0.269 0.000 1.267 15 W CA -0.165 57.314 57.345 0.224 0.000 1.300 15 W CB 0.170 29.820 29.460 0.315 0.000 1.120 15 W HN 0.253 nan 8.180 nan 0.000 0.618 16 M N 1.350 121.153 119.600 0.339 0.000 2.180 16 M HA 0.438 4.916 4.480 -0.003 0.000 0.350 16 M C -0.344 175.999 176.300 0.071 0.000 1.125 16 M CA -1.254 54.214 55.300 0.280 0.000 1.031 16 M CB 0.531 33.286 32.600 0.259 0.000 1.623 16 M HN -0.122 nan 8.290 nan 0.000 0.451 17 V N 1.124 120.987 119.914 -0.086 0.000 3.165 17 V HA 0.676 4.794 4.120 -0.003 0.000 0.309 17 V C -1.089 174.864 176.094 -0.235 0.000 1.267 17 V CA -1.004 61.172 62.300 -0.207 0.000 1.067 17 V CB 1.891 33.529 31.823 -0.309 0.000 1.082 17 V HN 0.740 nan 8.190 nan 0.000 0.451 18 D N 0.113 120.428 120.400 -0.142 0.000 2.393 18 D HA 0.333 4.971 4.640 -0.003 0.000 0.232 18 D C 0.567 176.843 176.300 -0.040 0.000 1.192 18 D CA -0.142 53.846 54.000 -0.021 0.000 0.882 18 D CB 0.501 41.295 40.800 -0.009 0.000 1.038 18 D HN 0.459 nan 8.370 nan 0.000 0.499 19 F N 3.707 123.747 119.950 0.149 0.000 2.102 19 F HA -0.042 4.483 4.527 -0.004 0.000 0.298 19 F C -0.530 175.327 175.800 0.096 0.000 1.105 19 F CA 0.882 58.973 58.000 0.153 0.000 1.239 19 F CB -1.334 37.795 39.000 0.215 0.000 0.991 19 F HN 0.410 nan 8.300 nan 0.000 0.474 20 P HA -0.173 nan 4.420 nan 0.000 0.215 20 P C 1.432 178.781 177.300 0.081 0.000 1.153 20 P CA 2.165 65.353 63.100 0.147 0.000 0.853 20 P CB -0.180 31.590 31.700 0.118 0.000 0.788 21 A N -1.033 121.816 122.820 0.048 0.000 1.898 21 A HA -0.152 4.166 4.320 -0.003 0.000 0.216 21 A C 2.212 179.769 177.584 -0.044 0.000 1.181 21 A CA 2.259 54.287 52.037 -0.014 0.000 0.620 21 A CB -1.835 17.140 19.000 -0.042 0.000 0.819 21 A HN 0.144 nan 8.150 nan 0.000 0.442 22 T N 0.351 114.892 114.554 -0.022 0.000 2.777 22 T HA 0.004 4.352 4.350 -0.003 0.000 0.266 22 T C 2.227 176.963 174.700 0.059 0.000 1.040 22 T CA 1.467 63.562 62.100 -0.008 0.000 1.141 22 T CB -0.437 68.450 68.868 0.033 0.000 0.868 22 T HN 0.585 nan 8.240 nan 0.000 0.444 23 A N 1.994 124.865 122.820 0.086 0.000 1.883 23 A HA -0.162 4.156 4.320 -0.003 0.000 0.217 23 A C 2.260 179.886 177.584 0.069 0.000 1.186 23 A CA 1.723 53.815 52.037 0.092 0.000 0.624 23 A CB -0.486 18.571 19.000 0.096 0.000 0.822 23 A HN 0.469 nan 8.150 nan 0.000 0.444 24 K N -0.939 119.485 120.400 0.040 0.000 2.063 24 K HA -0.171 4.147 4.320 -0.003 0.000 0.208 24 K C 2.391 179.000 176.600 0.015 0.000 1.048 24 K CA 1.645 57.946 56.287 0.023 0.000 0.928 24 K CB -0.178 32.323 32.500 0.002 0.000 0.713 24 K HN 0.458 nan 8.250 nan 0.000 0.442 25 R N 1.078 121.558 120.500 -0.033 0.000 2.066 25 R HA -0.064 4.274 4.340 -0.003 0.000 0.232 25 R C 2.206 178.569 176.300 0.104 0.000 1.131 25 R CA 1.223 57.277 56.100 -0.078 0.000 0.955 25 R CB -0.160 29.912 30.300 -0.380 0.000 0.851 25 R HN 0.123 nan 8.270 nan 0.000 0.432 26 I N 0.486 121.172 120.570 0.193 0.000 2.226 26 I HA -0.235 3.933 4.170 -0.003 0.000 0.245 26 I C 2.504 178.810 176.117 0.314 0.000 1.100 26 I CA 1.268 62.761 61.300 0.321 0.000 1.374 26 I CB -0.354 37.763 38.000 0.196 0.000 1.057 26 I HN 0.295 nan 8.210 nan 0.000 0.413 27 A N 0.867 123.801 122.820 0.191 0.000 1.933 27 A HA -0.144 4.174 4.320 -0.003 0.000 0.218 27 A C 2.420 180.077 177.584 0.122 0.000 1.175 27 A CA 1.864 53.991 52.037 0.151 0.000 0.628 27 A CB -1.440 17.616 19.000 0.093 0.000 0.814 27 A HN 0.474 nan 8.150 nan 0.000 0.444 28 G N -0.409 108.454 108.800 0.105 0.000 2.448 28 G HA2 -0.109 3.849 3.960 -0.003 0.000 0.219 28 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.219 28 G C 1.386 176.336 174.900 0.082 0.000 1.127 28 G CA 0.942 46.085 45.100 0.072 0.000 0.766 28 G HN 0.466 nan 8.290 nan 0.000 0.552 29 L N -0.296 121.018 121.223 0.152 0.000 2.492 29 L HA 0.245 4.583 4.340 -0.003 0.000 0.223 29 L C 2.087 178.918 176.870 -0.065 0.000 1.132 29 L CA 0.651 55.558 54.840 0.112 0.000 0.850 29 L CB 0.093 42.331 42.059 0.299 0.000 0.966 29 L HN 0.403 nan 8.230 nan 0.000 0.454 30 G N -1.004 107.772 108.800 -0.040 0.000 2.192 30 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.193 30 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.193 30 G C 0.070 174.862 174.900 -0.180 0.000 0.999 30 G CA -0.714 44.303 45.100 -0.139 0.000 0.659 30 G HN 0.075 nan 8.290 nan 0.000 0.503 31 F N 1.924 121.884 119.950 0.016 0.000 2.459 31 F HA 0.366 4.891 4.527 -0.003 0.000 0.346 31 F C 1.470 177.283 175.800 0.023 0.000 1.128 31 F CA 0.239 58.249 58.000 0.017 0.000 1.268 31 F CB 0.734 39.749 39.000 0.024 0.000 1.161 31 F HN -0.017 nan 8.300 nan 0.000 0.583 32 D N 1.428 121.957 120.400 0.215 0.000 2.305 32 D HA 0.067 4.705 4.640 -0.003 0.000 0.206 32 D C 0.101 176.479 176.300 0.131 0.000 0.974 32 D CA 0.761 54.838 54.000 0.128 0.000 0.871 32 D CB 0.535 41.389 40.800 0.091 0.000 0.947 32 D HN 0.200 nan 8.370 nan 0.000 0.516 33 L N -0.005 121.321 121.223 0.173 0.000 2.424 33 L HA 0.489 4.827 4.340 -0.003 0.000 0.258 33 L C -1.712 175.205 176.870 0.079 0.000 0.995 33 L CA -0.714 54.196 54.840 0.116 0.000 0.821 33 L CB 2.869 45.002 42.059 0.122 0.000 1.383 33 L HN -0.223 nan 8.230 nan 0.000 0.410 34 M N 3.357 122.981 119.600 0.039 0.000 2.259 34 M HA 0.474 4.952 4.480 -0.003 0.000 0.304 34 M C -1.515 174.778 176.300 -0.012 0.000 1.019 34 M CA -0.384 54.918 55.300 0.004 0.000 0.922 34 M CB 1.641 34.253 32.600 0.020 0.000 1.600 34 M HN 0.776 nan 8.290 nan 0.000 0.433 35 E N 5.757 125.956 120.200 -0.002 0.000 2.133 35 E HA 0.521 4.869 4.350 -0.003 0.000 0.274 35 E C -1.500 174.973 176.600 -0.211 0.000 0.930 35 E CA -0.781 55.615 56.400 -0.008 0.000 0.770 35 E CB 1.015 30.853 29.700 0.229 0.000 1.104 35 E HN 0.682 nan 8.360 nan 0.000 0.403 36 I N 1.182 121.556 120.570 -0.328 0.000 2.693 36 I HA 0.486 4.654 4.170 -0.003 0.000 0.303 36 I C -0.193 175.622 176.117 -0.503 0.000 1.025 36 I CA -0.717 60.136 61.300 -0.745 0.000 1.086 36 I CB 1.988 39.620 38.000 -0.613 0.000 1.268 36 I HN 0.300 nan 8.210 nan 0.000 0.440 37 S N 3.935 119.284 115.700 -0.586 0.000 2.565 37 S HA 0.483 4.951 4.470 -0.003 0.000 0.274 37 S C 0.606 175.199 174.600 -0.013 0.000 1.309 37 S CA -0.588 57.591 58.200 -0.035 0.000 1.043 37 S CB 0.496 63.886 63.200 0.318 0.000 0.939 37 S HN 0.723 nan 8.310 nan 0.000 0.504 38 L N 4.541 125.811 121.223 0.078 0.000 2.592 38 L HA 0.233 4.571 4.340 -0.003 0.000 0.227 38 L C 2.373 179.402 176.870 0.264 0.000 1.127 38 L CA 0.260 55.200 54.840 0.167 0.000 0.884 38 L CB -0.769 41.370 42.059 0.133 0.000 1.065 38 L HN 0.953 nan 8.230 nan 0.000 0.457 39 G N 0.490 109.434 108.800 0.240 0.000 2.586 39 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.218 39 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.218 39 G C 1.433 176.526 174.900 0.321 0.000 1.216 39 G CA 0.730 45.985 45.100 0.259 0.000 0.786 39 G HN 0.293 nan 8.290 nan 0.000 0.583 40 E N -0.198 120.226 120.200 0.373 0.000 2.086 40 E HA 0.013 4.361 4.350 -0.003 0.000 0.190 40 E C 2.169 178.958 176.600 0.314 0.000 0.975 40 E CA 0.132 56.755 56.400 0.371 0.000 0.813 40 E CB -0.440 29.544 29.700 0.474 0.000 0.768 40 E HN 0.423 nan 8.360 nan 0.000 0.457 41 F N 2.081 122.123 119.950 0.154 0.000 2.147 41 F HA -0.290 4.234 4.527 -0.004 0.000 0.301 41 F C 2.437 178.200 175.800 -0.062 0.000 1.084 41 F CA 2.053 59.962 58.000 -0.151 0.000 1.268 41 F CB -0.279 38.455 39.000 -0.442 0.000 1.009 41 F HN 0.134 nan 8.300 nan 0.000 0.486 42 H N 0.300 119.398 119.070 0.047 0.000 2.422 42 H HA -0.126 4.428 4.556 -0.003 0.000 0.298 42 H C 1.683 176.959 175.328 -0.087 0.000 1.098 42 H CA 2.118 58.151 56.048 -0.025 0.000 1.315 42 H CB -0.467 29.340 29.762 0.076 0.000 1.382 42 H HN 0.227 nan 8.280 nan 0.000 0.523 43 N N 0.209 118.851 118.700 -0.098 0.000 2.461 43 N HA -0.008 4.730 4.740 -0.003 0.000 0.188 43 N C -0.305 175.097 175.510 -0.180 0.000 1.134 43 N CA 0.072 53.046 53.050 -0.127 0.000 0.878 43 N CB 0.227 38.736 38.487 0.036 0.000 0.972 43 N HN 0.203 nan 8.380 nan 0.000 0.456 44 L N 1.003 122.045 121.223 -0.301 0.000 2.464 44 L HA 0.074 4.412 4.340 -0.003 0.000 0.264 44 L C 1.228 177.922 176.870 -0.293 0.000 1.199 44 L CA -0.154 54.503 54.840 -0.306 0.000 0.818 44 L CB 0.348 42.107 42.059 -0.500 0.000 1.102 44 L HN 0.040 nan 8.230 nan 0.000 0.473 45 S N -0.371 115.211 115.700 -0.197 0.000 2.584 45 S HA 0.004 4.472 4.470 -0.003 0.000 0.270 45 S C 0.904 175.400 174.600 -0.175 0.000 1.346 45 S CA -0.403 57.705 58.200 -0.153 0.000 1.018 45 S CB 0.456 63.601 63.200 -0.092 0.000 0.899 45 S HN 0.687 nan 8.310 nan 0.000 0.542 46 D N 1.534 121.856 120.400 -0.130 0.000 2.133 46 D HA -0.159 4.479 4.640 -0.003 0.000 0.195 46 D C 2.079 178.327 176.300 -0.087 0.000 0.997 46 D CA 1.729 55.664 54.000 -0.108 0.000 0.840 46 D CB -0.473 40.285 40.800 -0.070 0.000 0.947 46 D HN 0.738 nan 8.370 nan 0.000 0.452 47 A N 0.967 123.745 122.820 -0.070 0.000 1.873 47 A HA -0.173 4.145 4.320 -0.003 0.000 0.215 47 A C 2.188 179.744 177.584 -0.047 0.000 1.186 47 A CA 1.368 53.378 52.037 -0.046 0.000 0.616 47 A CB -0.330 18.651 19.000 -0.032 0.000 0.823 47 A HN 0.169 nan 8.150 nan 0.000 0.442 48 K N -0.116 120.239 120.400 -0.075 0.000 2.057 48 K HA -0.134 4.184 4.320 -0.003 0.000 0.207 48 K C 2.083 178.634 176.600 -0.082 0.000 1.049 48 K CA 1.599 57.846 56.287 -0.068 0.000 0.931 48 K CB -0.176 32.266 32.500 -0.097 0.000 0.714 48 K HN 0.429 nan 8.250 nan 0.000 0.440 49 K N 0.627 120.916 120.400 -0.185 0.000 2.026 49 K HA -0.121 4.197 4.320 -0.003 0.000 0.208 49 K C 2.147 178.785 176.600 0.063 0.000 1.048 49 K CA 1.284 57.506 56.287 -0.109 0.000 0.929 49 K CB -0.089 32.281 32.500 -0.217 0.000 0.713 49 K HN 0.099 nan 8.250 nan 0.000 0.439 50 R N 0.867 121.367 120.500 0.000 0.000 2.148 50 R HA -0.120 4.218 4.340 -0.003 0.000 0.227 50 R C 2.265 178.578 176.300 0.021 0.000 1.103 50 R CA 0.988 57.092 56.100 0.007 0.000 0.983 50 R CB -0.079 30.213 30.300 -0.013 0.000 0.874 50 R HN 0.356 nan 8.270 nan 0.000 0.451 51 E N 1.003 121.220 120.200 0.028 0.000 2.072 51 E HA -0.201 4.147 4.350 -0.003 0.000 0.191 51 E C 1.889 178.528 176.600 0.064 0.000 0.985 51 E CA 0.855 57.279 56.400 0.040 0.000 0.801 51 E CB 0.060 29.786 29.700 0.043 0.000 0.750 51 E HN 0.132 nan 8.360 nan 0.000 0.452 52 L N 1.600 122.884 121.223 0.102 0.000 2.046 52 L HA -0.156 4.182 4.340 -0.003 0.000 0.208 52 L C 2.271 179.174 176.870 0.054 0.000 1.077 52 L CA 1.885 56.793 54.840 0.114 0.000 0.747 52 L CB -0.525 41.637 42.059 0.172 0.000 0.896 52 L HN -0.039 nan 8.230 nan 0.000 0.432 53 K N 0.155 120.578 120.400 0.038 0.000 2.097 53 K HA -0.054 4.264 4.320 -0.003 0.000 0.206 53 K C 1.962 178.563 176.600 0.001 0.000 1.049 53 K CA 1.673 57.960 56.287 -0.000 0.000 0.933 53 K CB -0.630 31.861 32.500 -0.015 0.000 0.717 53 K HN 0.440 nan 8.250 nan 0.000 0.442 54 A N -0.068 122.759 122.820 0.011 0.000 1.873 54 A HA -0.062 4.256 4.320 -0.003 0.000 0.215 54 A C 2.329 179.922 177.584 0.015 0.000 1.186 54 A CA 1.677 53.719 52.037 0.008 0.000 0.616 54 A CB -0.768 18.238 19.000 0.010 0.000 0.823 54 A HN 0.098 nan 8.150 nan 0.000 0.442 55 V N 0.095 120.026 119.914 0.028 0.000 2.255 55 V HA -0.281 3.837 4.120 -0.003 0.000 0.247 55 V C 3.086 179.197 176.094 0.028 0.000 1.051 55 V CA 2.074 64.393 62.300 0.033 0.000 1.018 55 V CB -1.384 30.470 31.823 0.051 0.000 0.641 55 V HN 0.620 nan 8.190 nan 0.000 0.445 56 A N 0.015 122.852 122.820 0.027 0.000 1.865 56 A HA -0.303 4.015 4.320 -0.003 0.000 0.217 56 A C 2.010 179.601 177.584 0.012 0.000 1.191 56 A CA 2.277 54.326 52.037 0.020 0.000 0.623 56 A CB -0.836 18.167 19.000 0.006 0.000 0.826 56 A HN 0.545 nan 8.150 nan 0.000 0.444 57 D N -0.193 120.209 120.400 0.003 0.000 2.116 57 D HA -0.176 4.462 4.640 -0.003 0.000 0.193 57 D C 1.713 178.015 176.300 0.004 0.000 0.998 57 D CA 1.539 55.538 54.000 -0.001 0.000 0.836 57 D CB -0.473 40.322 40.800 -0.008 0.000 0.951 57 D HN 0.608 nan 8.370 nan 0.000 0.449 58 D N -0.121 120.284 120.400 0.008 0.000 2.218 58 D HA -0.144 4.494 4.640 -0.003 0.000 0.204 58 D C 1.672 177.980 176.300 0.012 0.000 0.976 58 D CA 0.503 54.508 54.000 0.009 0.000 0.853 58 D CB 0.162 40.968 40.800 0.010 0.000 0.939 58 D HN 0.091 nan 8.370 nan 0.000 0.481 59 L N -0.043 121.190 121.223 0.017 0.000 2.446 59 L HA 0.219 4.557 4.340 -0.003 0.000 0.219 59 L C 1.930 178.813 176.870 0.023 0.000 1.116 59 L CA 1.044 55.897 54.840 0.023 0.000 0.844 59 L CB -0.311 41.767 42.059 0.033 0.000 0.970 59 L HN 0.245 nan 8.230 nan 0.000 0.457 60 G N 0.009 108.820 108.800 0.018 0.000 2.137 60 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.237 60 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.237 60 G C -0.013 174.902 174.900 0.025 0.000 1.002 60 G CA 0.295 45.404 45.100 0.017 0.000 0.702 60 G HN 0.228 nan 8.290 nan 0.000 0.515 61 L N 1.864 123.105 121.223 0.030 0.000 2.275 61 L HA 0.751 5.089 4.340 -0.003 0.000 0.288 61 L C 0.546 177.430 176.870 0.024 0.000 1.046 61 L CA -0.199 54.666 54.840 0.041 0.000 0.805 61 L CB 1.334 43.424 42.059 0.052 0.000 1.193 61 L HN 0.090 nan 8.230 nan 0.000 0.426 62 T N 4.311 118.882 114.554 0.028 0.000 2.889 62 T HA 0.525 4.873 4.350 -0.003 0.000 0.291 62 T C -0.491 174.208 174.700 -0.001 0.000 0.995 62 T CA -0.326 61.779 62.100 0.009 0.000 1.092 62 T CB 1.220 70.098 68.868 0.017 0.000 0.954 62 T HN 0.385 nan 8.240 nan 0.000 0.506 63 V N 5.145 125.039 119.914 -0.034 0.000 2.448 63 V HA 0.567 4.685 4.120 -0.003 0.000 0.295 63 V C 0.045 176.089 176.094 -0.083 0.000 1.025 63 V CA -0.847 61.413 62.300 -0.067 0.000 0.859 63 V CB 1.259 33.015 31.823 -0.113 0.000 0.988 63 V HN 0.927 nan 8.190 nan 0.000 0.431 64 M N 4.061 123.612 119.600 -0.081 0.000 2.777 64 M HA 0.904 5.382 4.480 -0.003 0.000 0.307 64 M C -1.073 175.163 176.300 -0.107 0.000 1.228 64 M CA -0.271 54.978 55.300 -0.085 0.000 0.871 64 M CB 2.263 34.809 32.600 -0.089 0.000 1.721 64 M HN 0.486 nan 8.290 nan 0.000 0.487 65 C N 0.390 119.648 119.300 -0.069 0.000 2.971 65 C HA 0.975 5.433 4.460 -0.003 0.000 0.310 65 C C -0.107 174.868 174.990 -0.024 0.000 1.285 65 C CA -0.698 58.294 59.018 -0.043 0.000 1.593 65 C CB 1.265 29.012 27.740 0.012 0.000 2.076 65 C HN 1.214 nan 8.230 nan 0.000 0.472 66 C N 0.637 119.919 119.300 -0.031 0.000 3.332 66 C HA 0.956 5.414 4.460 -0.003 0.000 0.329 66 C C -1.326 173.597 174.990 -0.111 0.000 1.434 66 C CA -0.482 58.438 59.018 -0.163 0.000 1.314 66 C CB 0.622 28.375 27.740 0.022 0.000 1.664 66 C HN 1.028 nan 8.230 nan 0.000 0.457 67 I N -0.465 119.968 120.570 -0.229 0.000 2.947 67 I HA 0.721 4.888 4.170 -0.003 0.000 0.301 67 I C -0.417 175.591 176.117 -0.180 0.000 1.453 67 I CA 0.156 61.391 61.300 -0.110 0.000 0.984 67 I CB 2.237 40.239 38.000 0.004 0.000 1.333 67 I HN 1.419 nan 8.210 nan 0.000 0.475 68 G N 6.174 114.930 108.800 -0.074 0.000 2.990 68 G HA2 0.524 4.482 3.960 -0.003 0.000 0.300 68 G HA3 0.524 4.482 3.960 -0.003 0.000 0.300 68 G C -0.887 174.072 174.900 0.099 0.000 1.498 68 G CA -0.505 44.596 45.100 0.001 0.000 1.074 68 G HN 0.634 nan 8.290 nan 0.000 0.542 69 L N 1.629 122.873 121.223 0.036 0.000 2.559 69 L HA 0.066 4.404 4.340 -0.003 0.000 0.282 69 L C 0.962 177.902 176.870 0.116 0.000 1.232 69 L CA 0.374 55.277 54.840 0.105 0.000 0.885 69 L CB 0.450 42.516 42.059 0.013 0.000 1.131 69 L HN 0.366 nan 8.230 nan 0.000 0.498 70 K N 1.140 121.614 120.400 0.125 0.000 2.138 70 K HA 0.071 4.389 4.320 -0.003 0.000 0.251 70 K C 1.063 177.644 176.600 -0.031 0.000 1.015 70 K CA -0.344 55.942 56.287 -0.002 0.000 0.917 70 K CB 1.061 33.487 32.500 -0.123 0.000 1.021 70 K HN 0.526 nan 8.250 nan 0.000 0.485 71 S N 1.257 116.924 115.700 -0.054 0.000 2.419 71 S HA -0.161 4.307 4.470 -0.003 0.000 0.235 71 S C 1.431 175.994 174.600 -0.061 0.000 1.019 71 S CA 1.775 59.961 58.200 -0.023 0.000 0.982 71 S CB -0.195 62.992 63.200 -0.023 0.000 0.789 71 S HN 0.672 nan 8.310 nan 0.000 0.490 72 E N -1.184 118.880 120.200 -0.227 0.000 2.482 72 E HA -0.083 4.265 4.350 -0.003 0.000 0.196 72 E C 0.472 176.906 176.600 -0.277 0.000 1.047 72 E CA 0.668 56.876 56.400 -0.320 0.000 0.869 72 E CB -0.250 29.130 29.700 -0.533 0.000 0.836 72 E HN 0.809 nan 8.360 nan 0.000 0.520 73 Y N 0.590 120.912 120.300 0.037 0.000 2.641 73 Y HA 0.155 4.703 4.550 -0.003 0.000 0.248 73 Y C 0.288 176.342 175.900 0.257 0.000 1.170 73 Y CA -1.112 57.062 58.100 0.122 0.000 1.201 73 Y CB 0.735 39.217 38.460 0.037 0.000 1.232 73 Y HN -0.055 nan 8.280 nan 0.000 0.537 74 D N 1.113 121.695 120.400 0.303 0.000 2.433 74 D HA -0.124 4.513 4.640 -0.003 0.000 0.274 74 D C 0.780 177.336 176.300 0.426 0.000 1.344 74 D CA 0.604 54.782 54.000 0.296 0.000 0.989 74 D CB 0.045 40.977 40.800 0.220 0.000 1.116 74 D HN 0.137 nan 8.370 nan 0.000 0.533 75 F N 2.386 122.441 119.950 0.174 0.000 2.307 75 F HA -0.124 4.400 4.527 -0.004 0.000 0.301 75 F C 2.347 178.247 175.800 0.166 0.000 1.076 75 F CA 0.923 59.031 58.000 0.181 0.000 1.383 75 F CB -0.599 38.535 39.000 0.224 0.000 1.055 75 F HN 0.517 nan 8.300 nan 0.000 0.526 76 A N -1.462 121.575 122.820 0.360 0.000 2.308 76 A HA 0.126 4.444 4.320 -0.003 0.000 0.217 76 A C 1.330 179.062 177.584 0.246 0.000 1.216 76 A CA 0.207 52.419 52.037 0.291 0.000 0.864 76 A CB -0.472 18.717 19.000 0.314 0.000 0.902 76 A HN 0.116 nan 8.150 nan 0.000 0.499 77 S N 1.180 117.019 115.700 0.231 0.000 2.560 77 S HA 0.196 4.664 4.470 -0.003 0.000 0.284 77 S C -1.011 173.621 174.600 0.054 0.000 1.327 77 S CA -0.710 57.595 58.200 0.175 0.000 1.055 77 S CB 0.759 64.057 63.200 0.164 0.000 0.868 77 S HN 0.319 nan 8.310 nan 0.000 0.506 78 P HA 0.014 nan 4.420 nan 0.000 0.236 78 P C -0.057 177.238 177.300 -0.008 0.000 1.177 78 P CA 0.277 63.340 63.100 -0.063 0.000 0.773 78 P CB -0.064 31.576 31.700 -0.100 0.000 0.878 79 D N 1.194 121.611 120.400 0.028 0.000 2.352 79 D HA 0.005 4.643 4.640 -0.003 0.000 0.245 79 D C 1.301 177.621 176.300 0.033 0.000 1.224 79 D CA -0.157 53.862 54.000 0.032 0.000 0.879 79 D CB 0.720 41.548 40.800 0.047 0.000 1.057 79 D HN -0.256 nan 8.370 nan 0.000 0.491 80 K N 2.086 122.497 120.400 0.018 0.000 2.074 80 K HA -0.166 4.152 4.320 -0.003 0.000 0.209 80 K C 1.761 178.377 176.600 0.027 0.000 1.048 80 K CA 1.332 57.627 56.287 0.014 0.000 0.926 80 K CB -0.321 32.182 32.500 0.004 0.000 0.713 80 K HN 0.553 nan 8.250 nan 0.000 0.444 81 S N -0.295 115.425 115.700 0.034 0.000 2.423 81 S HA -0.078 4.390 4.470 -0.003 0.000 0.231 81 S C 2.151 176.793 174.600 0.070 0.000 1.014 81 S CA 1.207 59.434 58.200 0.045 0.000 0.965 81 S CB -0.383 62.840 63.200 0.039 0.000 0.785 81 S HN 0.029 nan 8.310 nan 0.000 0.495 82 V N 2.299 122.259 119.914 0.076 0.000 2.379 82 V HA -0.047 4.071 4.120 -0.003 0.000 0.245 82 V C 2.927 179.115 176.094 0.155 0.000 1.044 82 V CA 1.700 64.068 62.300 0.113 0.000 1.036 82 V CB -0.686 31.200 31.823 0.104 0.000 0.664 82 V HN 0.465 nan 8.190 nan 0.000 0.453 83 R N 0.090 120.654 120.500 0.107 0.000 2.081 83 R HA -0.156 4.182 4.340 -0.003 0.000 0.235 83 R C 2.033 178.341 176.300 0.014 0.000 1.131 83 R CA 1.717 57.855 56.100 0.064 0.000 0.960 83 R CB -0.507 29.794 30.300 0.003 0.000 0.856 83 R HN 0.496 nan 8.270 nan 0.000 0.436 84 D N 0.784 121.202 120.400 0.030 0.000 2.097 84 D HA -0.106 4.532 4.640 -0.003 0.000 0.195 84 D C 1.861 178.209 176.300 0.081 0.000 0.989 84 D CA 1.533 55.547 54.000 0.024 0.000 0.827 84 D CB -0.285 40.531 40.800 0.027 0.000 0.966 84 D HN 0.212 nan 8.370 nan 0.000 0.456 85 A N 0.667 123.575 122.820 0.148 0.000 1.902 85 A HA -0.040 4.278 4.320 -0.003 0.000 0.217 85 A C 2.359 180.123 177.584 0.300 0.000 1.181 85 A CA 2.151 54.331 52.037 0.239 0.000 0.623 85 A CB -1.062 18.114 19.000 0.293 0.000 0.818 85 A HN 0.312 nan 8.150 nan 0.000 0.443 86 G N -0.531 108.492 108.800 0.371 0.000 2.402 86 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.216 86 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.216 86 G C 1.771 176.933 174.900 0.436 0.000 1.162 86 G CA 2.048 47.438 45.100 0.484 0.000 0.777 86 G HN 0.670 nan 8.290 nan 0.000 0.539 87 T N -0.741 113.876 114.554 0.106 0.000 2.777 87 T HA -0.032 4.316 4.350 -0.003 0.000 0.266 87 T C 1.995 176.739 174.700 0.073 0.000 1.040 87 T CA 1.507 63.595 62.100 -0.019 0.000 1.141 87 T CB -0.151 68.582 68.868 -0.226 0.000 0.868 87 T HN 0.172 nan 8.240 nan 0.000 0.444 88 E N 0.496 120.736 120.200 0.066 0.000 2.106 88 E HA -0.068 4.280 4.350 -0.003 0.000 0.192 88 E C 1.781 178.411 176.600 0.050 0.000 0.984 88 E CA 1.006 57.438 56.400 0.053 0.000 0.806 88 E CB -0.466 29.273 29.700 0.066 0.000 0.750 88 E HN 0.816 nan 8.360 nan 0.000 0.458 89 Y N 0.948 121.178 120.300 -0.117 0.000 2.200 89 Y HA -0.182 4.366 4.550 -0.003 0.000 0.290 89 Y C 2.185 177.958 175.900 -0.211 0.000 1.137 89 Y CA 1.107 59.040 58.100 -0.279 0.000 1.163 89 Y CB -0.027 37.970 38.460 -0.772 0.000 0.988 89 Y HN -0.201 nan 8.280 nan 0.000 0.518 90 V N 1.004 120.864 119.914 -0.090 0.000 2.626 90 V HA -0.253 3.865 4.120 -0.003 0.000 0.252 90 V C 2.149 178.146 176.094 -0.160 0.000 1.067 90 V CA 1.969 64.205 62.300 -0.106 0.000 1.081 90 V CB -0.511 31.538 31.823 0.378 0.000 0.686 90 V HN 0.358 nan 8.190 nan 0.000 0.468 91 K N -0.062 120.297 120.400 -0.068 0.000 2.057 91 K HA -0.116 4.202 4.320 -0.003 0.000 0.207 91 K C 2.341 178.881 176.600 -0.100 0.000 1.049 91 K CA 1.232 57.483 56.287 -0.058 0.000 0.931 91 K CB -0.186 32.298 32.500 -0.026 0.000 0.714 91 K HN 0.412 nan 8.250 nan 0.000 0.440 92 R N 0.574 120.984 120.500 -0.151 0.000 2.148 92 R HA -0.006 4.332 4.340 -0.003 0.000 0.223 92 R C 2.229 178.394 176.300 -0.226 0.000 1.088 92 R CA 0.711 56.740 56.100 -0.118 0.000 0.985 92 R CB -0.175 30.092 30.300 -0.056 0.000 0.880 92 R HN 0.197 nan 8.270 nan 0.000 0.451 93 L N 0.494 121.428 121.223 -0.482 0.000 2.156 93 L HA -0.100 4.238 4.340 -0.003 0.000 0.208 93 L C 2.255 178.864 176.870 -0.435 0.000 1.095 93 L CA 0.891 55.419 54.840 -0.520 0.000 0.770 93 L CB -0.285 41.367 42.059 -0.678 0.000 0.914 93 L HN 0.191 nan 8.230 nan 0.000 0.439 94 L N -0.473 120.496 121.223 -0.424 0.000 2.141 94 L HA -0.201 4.137 4.340 -0.003 0.000 0.209 94 L C 2.122 178.966 176.870 -0.043 0.000 1.094 94 L CA 0.869 55.545 54.840 -0.272 0.000 0.763 94 L CB -0.488 41.519 42.059 -0.087 0.000 0.908 94 L HN 0.264 nan 8.230 nan 0.000 0.437 95 D N -0.010 120.408 120.400 0.031 0.000 2.144 95 D HA -0.177 4.461 4.640 -0.003 0.000 0.199 95 D C 1.753 178.045 176.300 -0.012 0.000 0.984 95 D CA 1.115 55.159 54.000 0.073 0.000 0.834 95 D CB -0.137 40.726 40.800 0.105 0.000 0.955 95 D HN 0.261 nan 8.370 nan 0.000 0.465 96 D N -0.139 120.256 120.400 -0.009 0.000 2.117 96 D HA -0.095 4.543 4.640 -0.003 0.000 0.198 96 D C 2.231 178.508 176.300 -0.039 0.000 0.982 96 D CA 0.501 54.524 54.000 0.039 0.000 0.828 96 D CB -0.474 40.412 40.800 0.144 0.000 0.967 96 D HN 0.195 nan 8.370 nan 0.000 0.464 97 C N 0.212 119.446 119.300 -0.111 0.000 2.413 97 C HA -0.169 4.289 4.460 -0.003 0.000 0.276 97 C C 2.585 177.478 174.990 -0.161 0.000 1.236 97 C CA 0.761 59.700 59.018 -0.132 0.000 1.735 97 C CB -1.214 26.440 27.740 -0.144 0.000 2.031 97 C HN 0.467 nan 8.230 nan 0.000 0.474 98 H N 0.555 119.391 119.070 -0.391 0.000 2.319 98 H HA -0.133 4.421 4.556 -0.004 0.000 0.299 98 H C 2.017 177.168 175.328 -0.295 0.000 1.092 98 H CA 1.976 57.698 56.048 -0.544 0.000 1.302 98 H CB -0.531 28.526 29.762 -1.175 0.000 1.373 98 H HN 0.460 nan 8.280 nan 0.000 0.497 99 L N -0.279 120.781 121.223 -0.271 0.000 2.042 99 L HA -0.135 4.203 4.340 -0.003 0.000 0.210 99 L C 1.742 178.501 176.870 -0.184 0.000 1.076 99 L CA 1.476 56.184 54.840 -0.220 0.000 0.749 99 L CB -0.179 41.836 42.059 -0.072 0.000 0.893 99 L HN 0.335 nan 8.230 nan 0.000 0.432 100 L N 0.020 121.157 121.223 -0.144 0.000 2.599 100 L HA 0.128 4.466 4.340 -0.003 0.000 0.230 100 L C 1.437 178.223 176.870 -0.140 0.000 1.141 100 L CA 0.506 55.268 54.840 -0.129 0.000 0.877 100 L CB -0.654 41.311 42.059 -0.157 0.000 1.009 100 L HN 0.550 nan 8.230 nan 0.000 0.447 101 G N 0.701 109.390 108.800 -0.185 0.000 2.225 101 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.267 101 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.267 101 G C 0.429 175.272 174.900 -0.094 0.000 1.024 101 G CA 0.180 45.189 45.100 -0.153 0.000 0.784 101 G HN 0.529 nan 8.290 nan 0.000 0.507 102 A N 0.462 123.225 122.820 -0.095 0.000 2.488 102 A HA 0.611 4.929 4.320 -0.003 0.000 0.249 102 A C 0.060 177.630 177.584 -0.024 0.000 1.083 102 A CA -0.269 51.730 52.037 -0.063 0.000 0.768 102 A CB 0.645 19.604 19.000 -0.069 0.000 1.017 102 A HN 0.238 nan 8.150 nan 0.000 0.496 103 P HA 0.110 nan 4.420 nan 0.000 0.239 103 P C -0.158 177.162 177.300 0.033 0.000 1.188 103 P CA 0.576 63.686 63.100 0.017 0.000 0.794 103 P CB 0.246 31.954 31.700 0.013 0.000 0.937 104 V N 0.415 120.335 119.914 0.009 0.000 2.888 104 V HA 0.396 4.514 4.120 -0.003 0.000 0.309 104 V C -1.284 174.829 176.094 0.031 0.000 1.114 104 V CA -0.704 61.601 62.300 0.009 0.000 0.940 104 V CB 2.585 34.357 31.823 -0.085 0.000 1.021 104 V HN -0.114 nan 8.190 nan 0.000 0.426 105 F N 3.993 123.859 119.950 -0.141 0.000 2.434 105 F HA 0.876 5.401 4.527 -0.003 0.000 0.355 105 F C 0.059 175.710 175.800 -0.247 0.000 1.115 105 F CA -0.461 57.411 58.000 -0.212 0.000 1.010 105 F CB 0.861 39.703 39.000 -0.262 0.000 1.234 105 F HN 0.707 nan 8.300 nan 0.000 0.439 106 A N 3.492 125.985 122.820 -0.545 0.000 2.578 106 A HA 0.998 5.316 4.320 -0.003 0.000 0.255 106 A C 0.433 177.730 177.584 -0.479 0.000 1.251 106 A CA -0.341 51.425 52.037 -0.451 0.000 0.882 106 A CB 0.485 19.360 19.000 -0.208 0.000 1.416 106 A HN 1.944 nan 8.150 nan 0.000 0.462 107 G N -1.929 106.697 108.800 -0.289 0.000 2.508 107 G HA2 0.053 4.011 3.960 -0.003 0.000 0.220 107 G HA3 0.053 4.011 3.960 -0.003 0.000 0.220 107 G C -0.593 174.126 174.900 -0.302 0.000 1.287 107 G CA -0.214 44.712 45.100 -0.289 0.000 0.916 107 G HN 1.205 nan 8.290 nan 0.000 0.574 108 L N 2.561 123.546 121.223 -0.397 0.000 2.384 108 L HA 0.287 4.625 4.340 -0.003 0.000 0.258 108 L C 2.229 178.824 176.870 -0.458 0.000 1.266 108 L CA 1.466 56.017 54.840 -0.481 0.000 1.162 108 L CB -0.996 40.788 42.059 -0.458 0.000 1.375 108 L HN 0.934 nan 8.230 nan 0.000 0.420 109 T N -2.919 111.442 114.554 -0.321 0.000 3.129 109 T HA 0.013 4.361 4.350 -0.003 0.000 0.251 109 T C 0.900 175.541 174.700 -0.098 0.000 1.117 109 T CA 0.030 61.959 62.100 -0.285 0.000 1.034 109 T CB -0.348 68.231 68.868 -0.482 0.000 0.968 109 T HN 0.370 nan 8.240 nan 0.000 0.526 110 F N 0.006 119.781 119.950 -0.291 0.000 2.838 110 F HA 0.633 5.158 4.527 -0.004 0.000 0.329 110 F C 0.157 175.873 175.800 -0.140 0.000 1.116 110 F CA -2.072 55.808 58.000 -0.200 0.000 1.155 110 F CB -0.379 38.568 39.000 -0.088 0.000 1.106 110 F HN 0.424 nan 8.300 nan 0.000 0.538 111 C N -0.293 118.586 119.300 -0.702 0.000 3.295 111 C HA 0.900 5.357 4.460 -0.003 0.000 0.341 111 C C -0.098 174.735 174.990 -0.261 0.000 1.418 111 C CA -0.925 57.848 59.018 -0.408 0.000 1.240 111 C CB 0.964 28.351 27.740 -0.588 0.000 1.562 111 C HN 0.650 nan 8.230 nan 0.000 0.457 112 A N -0.044 122.739 122.820 -0.061 0.000 2.316 112 A HA 0.749 5.067 4.320 -0.003 0.000 0.284 112 A C -1.125 176.524 177.584 0.107 0.000 1.115 112 A CA -0.028 52.034 52.037 0.041 0.000 0.812 112 A CB 0.372 19.427 19.000 0.092 0.000 1.064 112 A HN 1.662 nan 8.150 nan 0.000 0.489 113 W N 3.347 124.600 121.300 -0.078 0.000 3.097 113 W HA 0.620 5.278 4.660 -0.003 0.000 0.335 113 W C -2.966 173.542 176.519 -0.017 0.000 1.114 113 W CA -1.633 55.678 57.345 -0.056 0.000 1.231 113 W CB 1.391 30.787 29.460 -0.106 0.000 1.388 113 W HN 0.512 nan 8.180 nan 0.000 0.485 114 P HA 0.396 nan 4.420 nan 0.000 0.279 114 P C -1.573 175.621 177.300 -0.176 0.000 1.252 114 P CA -0.367 62.308 63.100 -0.707 0.000 0.811 114 P CB 1.584 32.832 31.700 -0.753 0.000 1.035 115 Q N 0.180 119.986 119.800 0.010 0.000 2.426 115 Q HA 0.505 4.843 4.340 -0.003 0.000 0.278 115 Q C -1.652 174.435 176.000 0.146 0.000 1.007 115 Q CA -0.529 55.334 55.803 0.101 0.000 0.850 115 Q CB 1.494 30.359 28.738 0.212 0.000 1.427 115 Q HN 0.390 nan 8.270 nan 0.000 0.391 116 S N 2.790 118.473 115.700 -0.029 0.000 2.578 116 S HA 0.667 5.135 4.470 -0.003 0.000 0.301 116 S C -2.597 171.612 174.600 -0.651 0.000 1.091 116 S CA -1.093 56.968 58.200 -0.233 0.000 1.032 116 S CB 1.647 64.753 63.200 -0.157 0.000 1.064 116 S HN 0.513 nan 8.310 nan 0.000 0.508 117 P HA 0.250 nan 4.420 nan 0.000 0.270 117 P C -2.590 174.227 177.300 -0.806 0.000 1.223 117 P CA -0.979 61.087 63.100 -1.723 0.000 0.785 117 P CB -0.569 30.192 31.700 -1.565 0.000 0.923 118 P HA 0.091 nan 4.420 nan 0.000 0.269 118 P C 0.937 178.083 177.300 -0.257 0.000 1.209 118 P CA 0.097 63.014 63.100 -0.305 0.000 0.776 118 P CB 0.284 31.883 31.700 -0.169 0.000 0.876 119 L N 1.646 122.774 121.223 -0.159 0.000 2.189 119 L HA -0.221 4.117 4.340 -0.003 0.000 0.214 119 L C 1.320 178.132 176.870 -0.097 0.000 1.097 119 L CA 1.941 56.708 54.840 -0.122 0.000 0.764 119 L CB -0.761 41.250 42.059 -0.079 0.000 0.900 119 L HN 0.506 nan 8.230 nan 0.000 0.436 120 D N -2.258 118.099 120.400 -0.073 0.000 2.339 120 D HA -0.068 4.570 4.640 -0.003 0.000 0.217 120 D C 1.163 177.445 176.300 -0.031 0.000 1.050 120 D CA -0.116 53.863 54.000 -0.034 0.000 0.856 120 D CB -0.025 40.776 40.800 0.002 0.000 0.922 120 D HN -0.020 nan 8.370 nan 0.000 0.518 121 M N 1.683 121.222 119.600 -0.102 0.000 2.574 121 M HA -0.002 4.476 4.480 -0.003 0.000 0.349 121 M C 0.764 177.030 176.300 -0.056 0.000 1.735 121 M CA 0.598 55.825 55.300 -0.120 0.000 1.178 121 M CB 0.507 32.860 32.600 -0.411 0.000 2.070 121 M HN 0.164 nan 8.290 nan 0.000 0.460 122 K N 3.495 123.914 120.400 0.032 0.000 2.161 122 K HA 0.012 4.330 4.320 -0.003 0.000 0.205 122 K C -0.110 176.532 176.600 0.070 0.000 1.035 122 K CA 0.515 56.826 56.287 0.039 0.000 0.970 122 K CB 0.357 32.887 32.500 0.050 0.000 0.866 122 K HN 0.630 nan 8.250 nan 0.000 0.461 123 D N 0.738 121.213 120.400 0.126 0.000 2.408 123 D HA 0.063 4.701 4.640 -0.003 0.000 0.243 123 D C 0.063 176.518 176.300 0.258 0.000 1.075 123 D CA -0.402 53.689 54.000 0.152 0.000 0.832 123 D CB 1.720 42.597 40.800 0.128 0.000 1.162 123 D HN 0.262 nan 8.370 nan 0.000 0.515 124 K N 3.571 124.131 120.400 0.267 0.000 2.459 124 K HA 0.055 4.373 4.320 -0.003 0.000 0.193 124 K C 1.627 178.430 176.600 0.338 0.000 1.030 124 K CA -0.099 56.431 56.287 0.405 0.000 1.026 124 K CB 0.410 33.168 32.500 0.429 0.000 0.809 124 K HN 0.196 nan 8.250 nan 0.000 0.504 125 R N 1.358 121.991 120.500 0.222 0.000 2.096 125 R HA -0.098 4.239 4.340 -0.003 0.000 0.240 125 R C -0.827 175.560 176.300 0.144 0.000 1.139 125 R CA 1.824 58.012 56.100 0.146 0.000 0.952 125 R CB -0.954 29.403 30.300 0.096 0.000 0.854 125 R HN 0.247 nan 8.270 nan 0.000 0.436 126 P HA -0.135 nan 4.420 nan 0.000 0.218 126 P C 0.423 177.744 177.300 0.034 0.000 1.149 126 P CA 1.308 64.447 63.100 0.065 0.000 0.817 126 P CB -0.063 31.652 31.700 0.024 0.000 0.785 127 Y N -1.159 119.211 120.300 0.116 0.000 2.220 127 Y HA -0.127 4.422 4.550 -0.001 0.000 0.291 127 Y C 2.360 178.296 175.900 0.059 0.000 1.129 127 Y CA 0.841 59.009 58.100 0.113 0.000 1.161 127 Y CB -1.402 37.164 38.460 0.177 0.000 0.997 127 Y HN -0.261 nan 8.280 nan 0.000 0.522 128 V N 0.050 120.083 119.914 0.199 0.000 2.343 128 V HA -0.273 3.845 4.120 -0.003 0.000 0.247 128 V C 1.744 177.861 176.094 0.038 0.000 1.051 128 V CA 2.091 64.481 62.300 0.151 0.000 1.036 128 V CB -0.536 31.356 31.823 0.114 0.000 0.654 128 V HN 0.330 nan 8.190 nan 0.000 0.451 129 D N -0.159 120.243 120.400 0.002 0.000 2.144 129 D HA -0.115 4.523 4.640 -0.003 0.000 0.199 129 D C 2.441 178.710 176.300 -0.052 0.000 0.984 129 D CA 1.088 55.047 54.000 -0.068 0.000 0.834 129 D CB -0.246 40.527 40.800 -0.046 0.000 0.955 129 D HN 0.356 nan 8.370 nan 0.000 0.465 130 R N 0.405 120.906 120.500 0.001 0.000 2.092 130 R HA 0.016 4.354 4.340 -0.003 0.000 0.231 130 R C 2.208 178.557 176.300 0.083 0.000 1.119 130 R CA 1.093 57.202 56.100 0.014 0.000 0.970 130 R CB -0.184 30.118 30.300 0.004 0.000 0.864 130 R HN 0.094 nan 8.270 nan 0.000 0.440 131 A N 1.209 124.144 122.820 0.191 0.000 1.930 131 A HA -0.123 4.195 4.320 -0.003 0.000 0.217 131 A C 2.118 179.918 177.584 0.360 0.000 1.175 131 A CA 1.090 53.374 52.037 0.411 0.000 0.627 131 A CB -0.413 18.955 19.000 0.614 0.000 0.815 131 A HN 0.165 nan 8.150 nan 0.000 0.443 132 I N -0.290 120.255 120.570 -0.041 0.000 2.208 132 I HA -0.231 3.937 4.170 -0.003 0.000 0.245 132 I C 2.423 178.471 176.117 -0.116 0.000 1.097 132 I CA 1.303 62.380 61.300 -0.372 0.000 1.363 132 I CB -0.300 37.325 38.000 -0.626 0.000 1.051 132 I HN 0.270 nan 8.210 nan 0.000 0.413 133 E N 0.521 120.671 120.200 -0.084 0.000 2.106 133 E HA -0.139 4.209 4.350 -0.003 0.000 0.192 133 E C 2.393 178.945 176.600 -0.079 0.000 0.984 133 E CA 1.149 57.503 56.400 -0.077 0.000 0.806 133 E CB -0.269 29.387 29.700 -0.072 0.000 0.750 133 E HN 0.374 nan 8.360 nan 0.000 0.458 134 S N 0.518 116.174 115.700 -0.072 0.000 2.368 134 S HA -0.101 4.367 4.470 -0.003 0.000 0.225 134 S C 2.238 176.717 174.600 -0.202 0.000 1.030 134 S CA 0.983 59.017 58.200 -0.276 0.000 0.999 134 S CB -0.161 62.736 63.200 -0.505 0.000 0.844 134 S HN 0.057 nan 8.310 nan 0.000 0.459 135 V N 1.908 121.895 119.914 0.121 0.000 2.427 135 V HA -0.137 3.981 4.120 -0.003 0.000 0.248 135 V C 2.331 178.392 176.094 -0.055 0.000 1.051 135 V CA 1.549 63.940 62.300 0.150 0.000 1.048 135 V CB -0.603 31.372 31.823 0.253 0.000 0.666 135 V HN 0.375 nan 8.190 nan 0.000 0.456 136 R N -0.239 120.228 120.500 -0.056 0.000 2.193 136 R HA -0.094 4.244 4.340 -0.003 0.000 0.229 136 R C 2.366 178.614 176.300 -0.087 0.000 1.110 136 R CA 1.055 57.107 56.100 -0.081 0.000 0.988 136 R CB -0.243 30.010 30.300 -0.079 0.000 0.871 136 R HN 0.503 nan 8.270 nan 0.000 0.458 137 R N -0.052 120.389 120.500 -0.099 0.000 2.240 137 R HA -0.024 4.314 4.340 -0.003 0.000 0.203 137 R C 1.947 178.199 176.300 -0.080 0.000 1.011 137 R CA 1.063 57.104 56.100 -0.098 0.000 1.007 137 R CB 0.349 30.571 30.300 -0.128 0.000 0.911 137 R HN 0.199 nan 8.270 nan 0.000 0.468 138 V N -3.226 116.649 119.914 -0.065 0.000 3.572 138 V HA 0.120 4.238 4.120 -0.003 0.000 0.260 138 V C 1.716 177.788 176.094 -0.036 0.000 1.324 138 V CA 0.014 62.306 62.300 -0.012 0.000 1.068 138 V CB -0.050 31.848 31.823 0.125 0.000 0.837 138 V HN -0.007 nan 8.190 nan 0.000 0.450 139 I N 1.591 122.085 120.570 -0.126 0.000 2.248 139 I HA -0.197 3.971 4.170 -0.003 0.000 0.248 139 I C 2.308 178.392 176.117 -0.056 0.000 1.107 139 I CA 1.935 63.145 61.300 -0.150 0.000 1.373 139 I CB -0.266 37.625 38.000 -0.182 0.000 1.055 139 I HN 0.231 nan 8.210 nan 0.000 0.418 140 K N -0.173 120.188 120.400 -0.065 0.000 2.097 140 K HA -0.068 4.250 4.320 -0.003 0.000 0.206 140 K C 2.021 178.562 176.600 -0.098 0.000 1.049 140 K CA 1.397 57.643 56.287 -0.068 0.000 0.933 140 K CB -0.678 31.776 32.500 -0.076 0.000 0.717 140 K HN 0.267 nan 8.250 nan 0.000 0.442 141 V N 0.777 120.621 119.914 -0.116 0.000 2.332 141 V HA -0.296 3.822 4.120 -0.003 0.000 0.248 141 V C 2.195 178.183 176.094 -0.177 0.000 1.055 141 V CA 2.076 64.239 62.300 -0.228 0.000 1.038 141 V CB -0.828 30.893 31.823 -0.170 0.000 0.651 141 V HN 0.369 nan 8.190 nan 0.000 0.450 142 A N -0.444 122.393 122.820 0.029 0.000 1.873 142 A HA -0.212 4.106 4.320 -0.003 0.000 0.215 142 A C 2.170 179.824 177.584 0.116 0.000 1.186 142 A CA 1.694 53.828 52.037 0.163 0.000 0.616 142 A CB -0.471 18.708 19.000 0.298 0.000 0.823 142 A HN 0.607 nan 8.150 nan 0.000 0.442 143 E N 0.040 120.273 120.200 0.054 0.000 2.049 143 E HA -0.239 4.109 4.350 -0.003 0.000 0.198 143 E C 1.554 178.169 176.600 0.025 0.000 1.007 143 E CA 1.467 57.891 56.400 0.039 0.000 0.809 143 E CB -0.325 29.378 29.700 0.006 0.000 0.749 143 E HN 0.549 nan 8.360 nan 0.000 0.450 144 D N -0.084 120.292 120.400 -0.040 0.000 2.144 144 D HA -0.139 4.499 4.640 -0.003 0.000 0.199 144 D C 1.711 178.021 176.300 0.017 0.000 0.984 144 D CA 1.042 55.004 54.000 -0.063 0.000 0.834 144 D CB -0.413 40.284 40.800 -0.171 0.000 0.955 144 D HN 0.347 nan 8.370 nan 0.000 0.465 145 Y N 0.233 120.510 120.300 -0.039 0.000 2.509 145 Y HA 0.006 4.554 4.550 -0.004 0.000 0.293 145 Y C 1.632 177.557 175.900 0.041 0.000 1.133 145 Y CA 0.210 58.289 58.100 -0.036 0.000 1.283 145 Y CB 0.328 38.764 38.460 -0.042 0.000 1.001 145 Y HN 0.064 nan 8.280 nan 0.000 0.555 146 G N 1.031 109.948 108.800 0.194 0.000 2.182 146 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.248 146 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.248 146 G C -0.407 174.577 174.900 0.140 0.000 1.042 146 G CA -0.088 45.095 45.100 0.137 0.000 0.775 146 G HN 0.120 nan 8.290 nan 0.000 0.501 147 I N 0.542 121.217 120.570 0.174 0.000 2.412 147 I HA 0.481 4.649 4.170 -0.003 0.000 0.296 147 I C 0.952 177.177 176.117 0.180 0.000 0.987 147 I CA -2.224 59.173 61.300 0.161 0.000 1.180 147 I CB 1.460 39.565 38.000 0.176 0.000 1.340 147 I HN 0.031 nan 8.210 nan 0.000 0.455 148 I N 5.750 126.415 120.570 0.159 0.000 2.416 148 I HA 0.029 4.197 4.170 -0.003 0.000 0.288 148 I C -0.654 175.607 176.117 0.240 0.000 1.051 148 I CA -0.366 61.042 61.300 0.180 0.000 1.375 148 I CB 0.317 38.400 38.000 0.139 0.000 1.407 148 I HN 0.395 nan 8.210 nan 0.000 0.516 149 Y N 7.129 127.523 120.300 0.157 0.000 2.518 149 Y HA 0.569 5.117 4.550 -0.004 0.000 0.344 149 Y C 0.237 176.199 175.900 0.103 0.000 0.982 149 Y CA -0.829 57.392 58.100 0.202 0.000 1.234 149 Y CB 0.604 39.199 38.460 0.225 0.000 1.114 149 Y HN 0.604 nan 8.280 nan 0.000 0.515 150 A N 6.583 129.462 122.820 0.098 0.000 2.306 150 A HA 0.665 4.983 4.320 -0.003 0.000 0.314 150 A C -1.201 176.381 177.584 -0.005 0.000 1.164 150 A CA -0.742 51.327 52.037 0.054 0.000 0.822 150 A CB 0.403 19.419 19.000 0.026 0.000 1.130 150 A HN 0.797 nan 8.150 nan 0.000 0.496 151 L N 2.408 123.607 121.223 -0.041 0.000 2.295 151 L HA 0.375 4.713 4.340 -0.003 0.000 0.281 151 L C 0.386 177.193 176.870 -0.105 0.000 1.018 151 L CA -0.252 54.492 54.840 -0.161 0.000 0.841 151 L CB 1.046 42.709 42.059 -0.660 0.000 1.218 151 L HN 0.873 nan 8.230 nan 0.000 0.424 152 E N 2.616 122.832 120.200 0.027 0.000 2.338 152 E HA 0.277 4.625 4.350 -0.003 0.000 0.272 152 E C -0.997 175.585 176.600 -0.030 0.000 1.029 152 E CA -0.613 55.750 56.400 -0.061 0.000 0.872 152 E CB 1.494 31.107 29.700 -0.144 0.000 1.015 152 E HN 0.313 nan 8.360 nan 0.000 0.417 153 V N 6.485 126.340 119.914 -0.097 0.000 2.348 153 V HA 0.187 4.305 4.120 -0.003 0.000 0.270 153 V C 0.231 176.205 176.094 -0.200 0.000 1.037 153 V CA -0.421 61.818 62.300 -0.103 0.000 0.872 153 V CB 0.549 32.317 31.823 -0.091 0.000 1.002 153 V HN 0.541 nan 8.190 nan 0.000 0.464 154 V N 2.797 122.528 119.914 -0.306 0.000 3.096 154 V HA 0.718 4.836 4.120 -0.003 0.000 0.319 154 V C 0.076 175.981 176.094 -0.314 0.000 1.103 154 V CA -1.192 60.667 62.300 -0.735 0.000 1.016 154 V CB 1.878 33.255 31.823 -0.743 0.000 1.090 154 V HN 0.866 nan 8.190 nan 0.000 0.449 155 N N 1.292 119.903 118.700 -0.148 0.000 2.371 155 N HA 0.127 4.865 4.740 -0.003 0.000 0.243 155 N C 1.024 176.516 175.510 -0.030 0.000 1.287 155 N CA 0.074 53.140 53.050 0.027 0.000 0.911 155 N CB 0.187 38.792 38.487 0.197 0.000 1.142 155 N HN 0.861 nan 8.380 nan 0.000 0.451 156 R N -0.588 119.791 120.500 -0.202 0.000 2.170 156 R HA -0.154 4.184 4.340 -0.003 0.000 0.242 156 R C 0.541 176.685 176.300 -0.260 0.000 1.145 156 R CA 1.496 57.421 56.100 -0.291 0.000 0.984 156 R CB -0.795 29.203 30.300 -0.503 0.000 0.869 156 R HN 0.554 nan 8.270 nan 0.000 0.455 157 F N 1.162 121.172 119.950 0.100 0.000 2.615 157 F HA 0.172 4.694 4.527 -0.009 0.000 0.297 157 F C 1.826 177.695 175.800 0.116 0.000 1.124 157 F CA 0.528 58.589 58.000 0.101 0.000 1.451 157 F CB 0.095 39.163 39.000 0.112 0.000 1.103 157 F HN 0.051 nan 8.300 nan 0.000 0.569 158 E N -1.420 118.957 120.200 0.296 0.000 2.340 158 E HA 0.083 4.431 4.350 -0.003 0.000 0.198 158 E C 0.840 177.590 176.600 0.250 0.000 0.961 158 E CA 0.218 56.780 56.400 0.270 0.000 0.905 158 E CB 0.594 30.563 29.700 0.448 0.000 0.884 158 E HN 0.121 nan 8.360 nan 0.000 0.491 159 Q N -1.306 118.629 119.800 0.224 0.000 2.737 159 Q HA 0.152 4.490 4.340 -0.003 0.000 0.307 159 Q C -1.182 174.992 176.000 0.289 0.000 0.905 159 Q CA -0.502 55.452 55.803 0.252 0.000 0.753 159 Q CB 1.301 30.095 28.738 0.094 0.000 1.463 159 Q HN 0.276 nan 8.270 nan 0.000 0.455 160 W N 0.291 121.585 121.300 -0.011 0.000 1.952 160 W HA 0.228 4.889 4.660 0.001 0.000 0.236 160 W C 0.346 176.877 176.519 0.020 0.000 0.880 160 W CA 0.027 57.359 57.345 -0.021 0.000 1.095 160 W CB -0.311 29.120 29.460 -0.049 0.000 0.933 160 W HN 0.411 nan 8.180 nan 0.000 0.553 161 L N 1.761 122.699 121.223 -0.475 0.000 2.023 161 L HA 0.039 4.377 4.340 -0.003 0.000 0.205 161 L C 0.494 177.341 176.870 -0.038 0.000 1.073 161 L CA 1.454 56.101 54.840 -0.321 0.000 0.745 161 L CB -0.498 41.387 42.059 -0.289 0.000 0.900 161 L HN -0.176 nan 8.230 nan 0.000 0.435 162 C N 0.319 119.621 119.300 0.004 0.000 2.534 162 C HA 0.228 4.686 4.460 -0.003 0.000 0.309 162 C C 1.002 175.982 174.990 -0.016 0.000 1.072 162 C CA -0.866 58.154 59.018 0.002 0.000 1.441 162 C CB -0.083 27.622 27.740 -0.058 0.000 1.906 162 C HN 0.358 nan 8.230 nan 0.000 0.429 163 N N 1.241 119.926 118.700 -0.025 0.000 2.299 163 N HA 0.039 4.777 4.740 -0.003 0.000 0.187 163 N C -0.053 175.419 175.510 -0.064 0.000 1.099 163 N CA 0.339 53.359 53.050 -0.049 0.000 0.867 163 N CB 0.407 38.864 38.487 -0.050 0.000 0.974 163 N HN 0.832 nan 8.380 nan 0.000 0.477 164 D N -1.323 119.044 120.400 -0.055 0.000 2.579 164 D HA 0.351 4.989 4.640 -0.003 0.000 0.257 164 D C 0.594 176.861 176.300 -0.055 0.000 1.176 164 D CA -0.866 53.096 54.000 -0.063 0.000 0.914 164 D CB 0.752 41.514 40.800 -0.064 0.000 1.431 164 D HN -0.127 nan 8.370 nan 0.000 0.454 165 A N 0.917 123.705 122.820 -0.054 0.000 1.892 165 A HA -0.262 4.056 4.320 -0.003 0.000 0.218 165 A C 1.945 179.511 177.584 -0.031 0.000 1.188 165 A CA 2.503 54.516 52.037 -0.041 0.000 0.631 165 A CB -0.882 18.100 19.000 -0.030 0.000 0.822 165 A HN 0.707 nan 8.150 nan 0.000 0.447 166 K N -0.278 120.106 120.400 -0.026 0.000 2.044 166 K HA -0.231 4.087 4.320 -0.003 0.000 0.210 166 K C 1.954 178.551 176.600 -0.006 0.000 1.049 166 K CA 1.892 58.170 56.287 -0.014 0.000 0.927 166 K CB -0.228 32.263 32.500 -0.015 0.000 0.713 166 K HN 0.661 nan 8.250 nan 0.000 0.443 167 E N -0.223 119.972 120.200 -0.008 0.000 2.077 167 E HA -0.185 4.163 4.350 -0.003 0.000 0.193 167 E C 2.022 178.632 176.600 0.017 0.000 0.989 167 E CA 1.048 57.455 56.400 0.011 0.000 0.800 167 E CB -0.130 29.575 29.700 0.008 0.000 0.746 167 E HN 0.466 nan 8.360 nan 0.000 0.452 168 A N 1.085 123.881 122.820 -0.040 0.000 1.933 168 A HA -0.172 4.146 4.320 -0.003 0.000 0.218 168 A C 2.062 179.633 177.584 -0.021 0.000 1.175 168 A CA 1.103 53.079 52.037 -0.102 0.000 0.628 168 A CB -0.373 18.532 19.000 -0.159 0.000 0.814 168 A HN 0.085 nan 8.150 nan 0.000 0.444 169 I N 0.277 120.843 120.570 -0.007 0.000 2.286 169 I HA -0.192 3.976 4.170 -0.003 0.000 0.248 169 I C 2.816 178.951 176.117 0.030 0.000 1.115 169 I CA 0.988 62.294 61.300 0.010 0.000 1.392 169 I CB -0.972 37.030 38.000 0.004 0.000 1.065 169 I HN 0.310 nan 8.210 nan 0.000 0.418 170 A N -0.447 122.394 122.820 0.035 0.000 1.930 170 A HA -0.207 4.111 4.320 -0.003 0.000 0.217 170 A C 2.309 179.915 177.584 0.038 0.000 1.175 170 A CA 1.168 53.221 52.037 0.026 0.000 0.627 170 A CB -0.996 18.016 19.000 0.021 0.000 0.815 170 A HN 0.366 nan 8.150 nan 0.000 0.443 171 F N 0.931 120.827 119.950 -0.090 0.000 2.113 171 F HA -0.039 4.485 4.527 -0.004 0.000 0.297 171 F C 2.559 178.293 175.800 -0.111 0.000 1.103 171 F CA 1.103 59.033 58.000 -0.116 0.000 1.248 171 F CB -0.516 38.361 39.000 -0.205 0.000 0.999 171 F HN 0.241 nan 8.300 nan 0.000 0.475 172 A N -0.127 122.825 122.820 0.221 0.000 1.902 172 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 172 A C 1.925 179.534 177.584 0.043 0.000 1.181 172 A CA 1.967 54.079 52.037 0.126 0.000 0.623 172 A CB -1.024 18.014 19.000 0.064 0.000 0.818 172 A HN 0.414 nan 8.150 nan 0.000 0.443 173 D N 0.103 120.515 120.400 0.019 0.000 2.178 173 D HA -0.047 4.591 4.640 -0.003 0.000 0.201 173 D C 2.137 178.415 176.300 -0.038 0.000 0.980 173 D CA 1.434 55.430 54.000 -0.007 0.000 0.842 173 D CB -0.326 40.470 40.800 -0.007 0.000 0.948 173 D HN 0.446 nan 8.370 nan 0.000 0.472 174 A N 0.293 123.067 122.820 -0.077 0.000 1.897 174 A HA -0.095 4.223 4.320 -0.003 0.000 0.215 174 A C 2.455 179.965 177.584 -0.124 0.000 1.181 174 A CA 0.910 52.869 52.037 -0.129 0.000 0.620 174 A CB -0.639 18.221 19.000 -0.233 0.000 0.821 174 A HN 0.139 nan 8.150 nan 0.000 0.443 175 V N 0.375 120.222 119.914 -0.111 0.000 2.407 175 V HA -0.206 3.912 4.120 -0.003 0.000 0.248 175 V C 1.104 177.168 176.094 -0.049 0.000 1.055 175 V CA 1.712 63.968 62.300 -0.074 0.000 1.049 175 V CB -1.158 30.661 31.823 -0.007 0.000 0.662 175 V HN 0.821 nan 8.190 nan 0.000 0.455 176 D N 0.386 120.768 120.400 -0.031 0.000 2.803 176 D HA -0.180 4.458 4.640 -0.003 0.000 0.233 176 D C -0.165 176.126 176.300 -0.016 0.000 1.182 176 D CA 0.944 54.931 54.000 -0.021 0.000 0.726 176 D CB -0.920 39.861 40.800 -0.030 0.000 0.987 176 D HN 0.561 nan 8.370 nan 0.000 0.412 177 S N 0.898 116.595 115.700 -0.004 0.000 2.541 177 S HA 0.723 5.191 4.470 -0.003 0.000 0.280 177 S C -2.108 172.505 174.600 0.022 0.000 1.112 177 S CA -1.188 57.013 58.200 0.001 0.000 0.925 177 S CB 2.031 65.224 63.200 -0.012 0.000 1.067 177 S HN -0.055 nan 8.310 nan 0.000 0.479 178 P HA 0.142 nan 4.420 nan 0.000 0.226 178 P C 0.829 178.166 177.300 0.062 0.000 1.153 178 P CA 0.853 63.977 63.100 0.039 0.000 0.777 178 P CB 0.137 31.856 31.700 0.032 0.000 0.794 179 A N -1.880 120.982 122.820 0.069 0.000 2.147 179 A HA 0.038 4.356 4.320 -0.003 0.000 0.211 179 A C 0.988 178.662 177.584 0.150 0.000 1.160 179 A CA 0.095 52.200 52.037 0.113 0.000 0.781 179 A CB -0.848 18.226 19.000 0.124 0.000 0.842 179 A HN 0.296 nan 8.150 nan 0.000 0.475 180 C N 2.489 121.852 119.300 0.106 0.000 2.349 180 C HA 0.566 5.024 4.460 -0.003 0.000 0.348 180 C C -0.135 174.920 174.990 0.109 0.000 1.223 180 C CA -0.692 58.398 59.018 0.120 0.000 1.746 180 C CB -1.043 26.733 27.740 0.060 0.000 2.360 180 C HN 0.381 nan 8.230 nan 0.000 0.533 181 K N 4.088 124.564 120.400 0.128 0.000 2.378 181 K HA 0.656 4.974 4.320 -0.003 0.000 0.244 181 K C -0.891 175.740 176.600 0.052 0.000 1.039 181 K CA -0.602 55.742 56.287 0.096 0.000 0.863 181 K CB 1.619 34.196 32.500 0.128 0.000 1.326 181 K HN 0.413 nan 8.250 nan 0.000 0.460 182 V N 1.138 121.071 119.914 0.032 0.000 2.612 182 V HA 0.323 4.441 4.120 -0.003 0.000 0.301 182 V C -0.175 175.918 176.094 -0.000 0.000 1.046 182 V CA -0.651 61.638 62.300 -0.020 0.000 0.946 182 V CB 1.548 33.354 31.823 -0.028 0.000 1.003 182 V HN 0.615 nan 8.190 nan 0.000 0.459 183 Q N 3.482 123.254 119.800 -0.047 0.000 2.310 183 Q HA 0.592 4.930 4.340 -0.003 0.000 0.270 183 Q C -1.818 174.100 176.000 -0.137 0.000 1.025 183 Q CA -0.525 55.236 55.803 -0.070 0.000 0.772 183 Q CB 1.742 30.427 28.738 -0.089 0.000 1.253 183 Q HN 0.693 nan 8.270 nan 0.000 0.450 184 L N 2.046 123.167 121.223 -0.170 0.000 2.358 184 L HA 0.608 4.946 4.340 -0.003 0.000 0.268 184 L C -0.396 176.143 176.870 -0.552 0.000 1.032 184 L CA -0.817 53.874 54.840 -0.249 0.000 0.805 184 L CB 1.601 43.613 42.059 -0.078 0.000 1.253 184 L HN 0.651 nan 8.230 nan 0.000 0.452 185 D N -0.497 119.696 120.400 -0.344 0.000 2.788 185 D HA 0.110 4.748 4.640 -0.003 0.000 0.247 185 D C 0.794 177.023 176.300 -0.118 0.000 1.236 185 D CA -0.251 53.608 54.000 -0.236 0.000 0.898 185 D CB 2.075 42.977 40.800 0.169 0.000 1.401 185 D HN 0.679 nan 8.370 nan 0.000 0.549 186 T N 1.373 115.853 114.554 -0.124 0.000 2.803 186 T HA -0.204 4.144 4.350 -0.003 0.000 0.269 186 T C 1.857 176.644 174.700 0.145 0.000 1.052 186 T CA 0.761 62.917 62.100 0.094 0.000 1.136 186 T CB -0.448 68.472 68.868 0.087 0.000 0.864 186 T HN 0.399 nan 8.240 nan 0.000 0.467 187 F N 2.459 122.380 119.950 -0.048 0.000 2.102 187 F HA -0.081 4.444 4.527 -0.003 0.000 0.298 187 F C 2.494 178.220 175.800 -0.123 0.000 1.105 187 F CA 1.422 59.356 58.000 -0.111 0.000 1.239 187 F CB -0.547 38.308 39.000 -0.240 0.000 0.991 187 F HN 0.197 nan 8.300 nan 0.000 0.474 188 H N -0.187 118.797 119.070 -0.143 0.000 2.395 188 H HA -0.037 4.516 4.556 -0.004 0.000 0.299 188 H C 2.337 177.529 175.328 -0.227 0.000 1.070 188 H CA 1.741 57.636 56.048 -0.255 0.000 1.356 188 H CB -0.555 29.171 29.762 -0.059 0.000 1.401 188 H HN 0.362 nan 8.280 nan 0.000 0.524 189 M N 0.497 120.066 119.600 -0.050 0.000 2.159 189 M HA -0.165 4.313 4.480 -0.003 0.000 0.263 189 M C 2.121 178.206 176.300 -0.359 0.000 1.063 189 M CA 1.307 56.503 55.300 -0.173 0.000 1.110 189 M CB -0.244 32.306 32.600 -0.082 0.000 1.374 189 M HN 0.111 nan 8.290 nan 0.000 0.411 190 N N 0.692 119.274 118.700 -0.195 0.000 2.289 190 N HA -0.139 4.599 4.740 -0.003 0.000 0.184 190 N C 1.114 176.504 175.510 -0.199 0.000 1.016 190 N CA 1.244 54.207 53.050 -0.144 0.000 0.872 190 N CB 0.083 38.612 38.487 0.070 0.000 0.973 190 N HN 0.183 nan 8.380 nan 0.000 0.433 191 I N 0.082 120.517 120.570 -0.226 0.000 2.731 191 I HA 0.048 4.216 4.170 -0.003 0.000 0.260 191 I C 1.665 177.695 176.117 -0.145 0.000 1.138 191 I CA 0.863 62.068 61.300 -0.159 0.000 1.461 191 I CB -0.783 37.129 38.000 -0.146 0.000 1.128 191 I HN 0.137 nan 8.210 nan 0.000 0.438 192 E N 0.512 120.611 120.200 -0.169 0.000 2.290 192 E HA 0.083 4.431 4.350 -0.003 0.000 0.197 192 E C 0.377 176.873 176.600 -0.173 0.000 0.948 192 E CA 0.176 56.486 56.400 -0.151 0.000 0.895 192 E CB 0.377 30.002 29.700 -0.124 0.000 0.865 192 E HN 0.403 nan 8.360 nan 0.000 0.486 193 E N 1.249 121.298 120.200 -0.251 0.000 2.283 193 E HA 0.137 4.485 4.350 -0.003 0.000 0.278 193 E C 0.615 177.044 176.600 -0.285 0.000 1.027 193 E CA -0.057 56.179 56.400 -0.272 0.000 0.843 193 E CB 1.464 30.952 29.700 -0.352 0.000 1.062 193 E HN -0.124 nan 8.360 nan 0.000 0.401 194 T N 1.185 115.628 114.554 -0.184 0.000 2.857 194 T HA -0.084 4.264 4.350 -0.003 0.000 0.266 194 T C 0.873 175.485 174.700 -0.146 0.000 1.048 194 T CA 1.149 63.166 62.100 -0.139 0.000 1.139 194 T CB 0.161 68.980 68.868 -0.082 0.000 0.874 194 T HN 0.355 nan 8.240 nan 0.000 0.455 195 S N -0.486 115.122 115.700 -0.154 0.000 2.672 195 S HA 0.444 4.912 4.470 -0.003 0.000 0.291 195 S C 0.290 174.833 174.600 -0.095 0.000 1.145 195 S CA -0.797 57.350 58.200 -0.087 0.000 1.013 195 S CB 0.297 63.487 63.200 -0.017 0.000 1.017 195 S HN 0.150 nan 8.310 nan 0.000 0.487 196 F N 3.397 123.325 119.950 -0.037 0.000 2.069 196 F HA -0.010 4.516 4.527 -0.002 0.000 0.298 196 F C 2.642 178.431 175.800 -0.018 0.000 1.113 196 F CA 1.837 59.817 58.000 -0.033 0.000 1.214 196 F CB -0.221 38.745 39.000 -0.057 0.000 0.978 196 F HN 0.600 nan 8.300 nan 0.000 0.474 197 R N 0.647 121.260 120.500 0.187 0.000 2.080 197 R HA -0.189 4.149 4.340 -0.003 0.000 0.236 197 R C 1.884 178.217 176.300 0.055 0.000 1.137 197 R CA 2.223 58.380 56.100 0.096 0.000 0.943 197 R CB -0.476 29.867 30.300 0.072 0.000 0.846 197 R HN 0.171 nan 8.270 nan 0.000 0.431 198 D N 0.203 120.625 120.400 0.036 0.000 2.144 198 D HA -0.149 4.489 4.640 -0.003 0.000 0.199 198 D C 1.747 178.051 176.300 0.006 0.000 0.984 198 D CA 1.508 55.516 54.000 0.014 0.000 0.834 198 D CB -0.326 40.473 40.800 -0.001 0.000 0.955 198 D HN 0.435 nan 8.370 nan 0.000 0.465 199 A N 1.106 123.926 122.820 0.000 0.000 1.902 199 A HA -0.157 4.161 4.320 -0.003 0.000 0.217 199 A C 2.187 179.783 177.584 0.021 0.000 1.181 199 A CA 0.908 52.942 52.037 -0.006 0.000 0.623 199 A CB -0.456 18.525 19.000 -0.032 0.000 0.818 199 A HN 0.104 nan 8.150 nan 0.000 0.443 200 I N 0.072 120.669 120.570 0.046 0.000 2.202 200 I HA -0.200 3.968 4.170 -0.003 0.000 0.242 200 I C 2.484 178.606 176.117 0.008 0.000 1.091 200 I CA 1.142 62.461 61.300 0.032 0.000 1.368 200 I CB -1.438 36.572 38.000 0.017 0.000 1.058 200 I HN 0.294 nan 8.210 nan 0.000 0.410 201 L N 0.728 121.959 121.223 0.013 0.000 2.079 201 L HA -0.187 4.151 4.340 -0.003 0.000 0.210 201 L C 2.689 179.566 176.870 0.011 0.000 1.081 201 L CA 1.334 56.182 54.840 0.012 0.000 0.752 201 L CB -0.784 41.284 42.059 0.015 0.000 0.896 201 L HN 0.187 nan 8.230 nan 0.000 0.433 202 A N -1.189 121.636 122.820 0.009 0.000 2.070 202 A HA -0.188 4.130 4.320 -0.003 0.000 0.220 202 A C 2.066 179.656 177.584 0.009 0.000 1.159 202 A CA 1.497 53.538 52.037 0.007 0.000 0.656 202 A CB -0.857 18.143 19.000 0.000 0.000 0.800 202 A HN 0.590 nan 8.150 nan 0.000 0.453 203 C N -0.057 119.249 119.300 0.010 0.000 2.754 203 C HA 0.216 4.674 4.460 -0.003 0.000 0.276 203 C C 1.097 176.103 174.990 0.026 0.000 1.264 203 C CA -0.753 58.273 59.018 0.013 0.000 1.700 203 C CB -1.766 25.977 27.740 0.006 0.000 1.885 203 C HN 0.554 nan 8.230 nan 0.000 0.607 204 K N 1.303 121.719 120.400 0.027 0.000 2.504 204 K HA 0.199 4.517 4.320 -0.003 0.000 0.278 204 K C 1.289 177.920 176.600 0.052 0.000 1.025 204 K CA 1.340 57.652 56.287 0.042 0.000 1.093 204 K CB -0.115 32.405 32.500 0.033 0.000 0.873 204 K HN 0.551 nan 8.250 nan 0.000 0.483 205 G N 3.763 112.608 108.800 0.075 0.000 2.168 205 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.263 205 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.263 205 G C 0.385 175.332 174.900 0.078 0.000 0.977 205 G CA 0.913 46.057 45.100 0.074 0.000 0.659 205 G HN 0.750 nan 8.290 nan 0.000 0.533 206 K N -1.495 118.954 120.400 0.081 0.000 2.517 206 K HA 0.385 4.703 4.320 -0.003 0.000 0.210 206 K C 0.558 177.212 176.600 0.091 0.000 1.166 206 K CA -0.406 55.926 56.287 0.075 0.000 1.030 206 K CB 0.734 33.262 32.500 0.047 0.000 0.974 206 K HN 0.296 nan 8.250 nan 0.000 0.585 207 M N 0.861 120.532 119.600 0.118 0.000 2.146 207 M HA 0.181 4.659 4.480 -0.003 0.000 0.352 207 M C 0.851 177.319 176.300 0.279 0.000 1.343 207 M CA 0.209 55.575 55.300 0.111 0.000 1.115 207 M CB 1.277 33.828 32.600 -0.081 0.000 1.657 207 M HN 0.182 nan 8.290 nan 0.000 0.471 208 G N 2.233 111.174 108.800 0.234 0.000 2.784 208 G HA2 0.095 4.053 3.960 -0.003 0.000 0.208 208 G HA3 0.095 4.053 3.960 -0.003 0.000 0.208 208 G C -0.250 174.881 174.900 0.385 0.000 1.120 208 G CA 0.162 45.431 45.100 0.282 0.000 0.774 208 G HN 0.666 nan 8.290 nan 0.000 0.528 209 H N -1.710 117.481 119.070 0.202 0.000 3.003 209 H HA 0.620 5.174 4.556 -0.003 0.000 0.327 209 H C -2.432 172.995 175.328 0.166 0.000 1.353 209 H CA -1.889 54.281 56.048 0.203 0.000 1.142 209 H CB 1.609 31.391 29.762 0.033 0.000 1.864 209 H HN -0.081 nan 8.280 nan 0.000 0.529 210 F N 2.143 121.770 119.950 -0.538 0.000 2.605 210 F HA 0.380 4.905 4.527 -0.003 0.000 0.320 210 F C -1.296 174.309 175.800 -0.325 0.000 1.159 210 F CA -0.240 57.528 58.000 -0.387 0.000 0.999 210 F CB 1.293 40.149 39.000 -0.241 0.000 1.258 210 F HN 0.655 nan 8.300 nan 0.000 0.464 211 H N 5.638 124.308 119.070 -0.665 0.000 2.472 211 H HA 0.689 5.242 4.556 -0.004 0.000 0.338 211 H C -1.010 174.162 175.328 -0.260 0.000 1.133 211 H CA -1.053 54.781 56.048 -0.357 0.000 1.216 211 H CB 1.922 31.526 29.762 -0.263 0.000 1.497 211 H HN 0.423 nan 8.280 nan 0.000 0.500 212 L N 2.145 123.420 121.223 0.087 0.000 2.346 212 L HA 0.681 5.019 4.340 -0.003 0.000 0.276 212 L C 0.157 177.113 176.870 0.143 0.000 1.006 212 L CA -0.673 54.289 54.840 0.203 0.000 0.817 212 L CB 2.084 44.291 42.059 0.246 0.000 1.272 212 L HN 0.786 nan 8.230 nan 0.000 0.421 213 G N 1.150 110.131 108.800 0.301 0.000 2.691 213 G HA2 0.324 4.281 3.960 -0.003 0.000 0.298 213 G HA3 0.324 4.281 3.960 -0.003 0.000 0.298 213 G C -1.259 173.842 174.900 0.335 0.000 1.471 213 G CA -0.576 44.645 45.100 0.203 0.000 0.912 213 G HN 0.331 nan 8.290 nan 0.000 0.553 214 E N 0.455 120.827 120.200 0.287 0.000 2.435 214 E HA 0.359 4.707 4.350 -0.003 0.000 0.254 214 E C 1.855 178.591 176.600 0.227 0.000 1.289 214 E CA 0.248 56.806 56.400 0.264 0.000 0.983 214 E CB 0.826 30.644 29.700 0.198 0.000 1.010 214 E HN 0.613 nan 8.360 nan 0.000 0.509 215 A N 1.678 124.601 122.820 0.171 0.000 1.948 215 A HA -0.235 4.083 4.320 -0.003 0.000 0.220 215 A C 1.216 178.999 177.584 0.332 0.000 1.177 215 A CA 2.147 54.314 52.037 0.217 0.000 0.636 215 A CB -0.558 18.509 19.000 0.113 0.000 0.815 215 A HN 0.579 nan 8.150 nan 0.000 0.449 216 N N -1.825 116.987 118.700 0.187 0.000 2.273 216 N HA 0.076 4.814 4.740 -0.003 0.000 0.231 216 N C 0.136 175.621 175.510 -0.043 0.000 1.134 216 N CA 0.103 53.219 53.050 0.109 0.000 0.856 216 N CB -0.092 38.430 38.487 0.059 0.000 1.068 216 N HN 0.477 nan 8.380 nan 0.000 0.510 217 R N -0.955 119.496 120.500 -0.082 0.000 3.872 217 R HA -0.120 4.218 4.340 -0.003 0.000 0.341 217 R C -0.499 175.746 176.300 -0.092 0.000 1.172 217 R CA 0.469 56.449 56.100 -0.199 0.000 0.901 217 R CB -2.312 27.765 30.300 -0.370 0.000 1.422 217 R HN 0.352 nan 8.270 nan 0.000 0.523 218 L N 0.835 122.043 121.223 -0.025 0.000 2.469 218 L HA 0.395 4.733 4.340 -0.003 0.000 0.253 218 L C -1.695 175.169 176.870 -0.010 0.000 1.143 218 L CA -2.036 52.790 54.840 -0.023 0.000 0.804 218 L CB 0.203 42.258 42.059 -0.007 0.000 1.214 218 L HN -0.295 nan 8.230 nan 0.000 0.476 219 P HA 0.074 nan 4.420 nan 0.000 0.265 219 P C -2.464 174.792 177.300 -0.073 0.000 1.193 219 P CA -0.742 62.326 63.100 -0.054 0.000 0.765 219 P CB -0.079 31.589 31.700 -0.053 0.000 0.823 220 P HA 0.012 nan 4.420 nan 0.000 0.264 220 P C 1.055 177.967 177.300 -0.646 0.000 1.183 220 P CA 1.456 64.355 63.100 -0.335 0.000 0.763 220 P CB 0.119 31.539 31.700 -0.467 0.000 0.807 221 G N 2.506 110.734 108.800 -0.953 0.000 2.234 221 G HA2 -0.266 3.691 3.960 -0.003 0.000 0.235 221 G HA3 -0.266 3.691 3.960 -0.003 0.000 0.235 221 G C 0.960 175.499 174.900 -0.601 0.000 0.997 221 G CA -0.052 44.080 45.100 -1.614 0.000 0.623 221 G HN 0.544 nan 8.290 nan 0.000 0.514 222 E N 0.468 120.503 120.200 -0.274 0.000 2.385 222 E HA 0.321 4.669 4.350 -0.003 0.000 0.194 222 E C 1.739 178.328 176.600 -0.019 0.000 1.013 222 E CA 0.446 56.775 56.400 -0.119 0.000 0.866 222 E CB 0.357 30.011 29.700 -0.076 0.000 0.832 222 E HN 0.567 nan 8.360 nan 0.000 0.500 223 G N 0.723 109.564 108.800 0.068 0.000 3.008 223 G HA2 0.190 4.148 3.960 -0.003 0.000 0.181 223 G HA3 0.190 4.148 3.960 -0.003 0.000 0.181 223 G C 0.291 175.257 174.900 0.110 0.000 1.309 223 G CA -0.603 44.555 45.100 0.097 0.000 1.009 223 G HN 0.084 nan 8.290 nan 0.000 0.584 224 R N -0.674 119.857 120.500 0.052 0.000 2.468 224 R HA 0.362 4.700 4.340 -0.003 0.000 0.280 224 R C 0.214 176.432 176.300 -0.137 0.000 0.963 224 R CA -0.406 55.692 56.100 -0.002 0.000 1.083 224 R CB -0.262 30.038 30.300 -0.000 0.000 1.200 224 R HN 0.202 nan 8.270 nan 0.000 0.541 225 L N 2.977 124.008 121.223 -0.320 0.000 2.483 225 L HA 0.163 4.501 4.340 -0.003 0.000 0.275 225 L C -1.573 174.805 176.870 -0.820 0.000 1.220 225 L CA -1.714 52.687 54.840 -0.732 0.000 0.833 225 L CB 0.340 41.648 42.059 -1.252 0.000 1.102 225 L HN -0.009 nan 8.230 nan 0.000 0.490 226 P HA -0.013 nan 4.420 nan 0.000 0.237 226 P C 0.277 177.352 177.300 -0.375 0.000 1.788 226 P CA -0.077 62.761 63.100 -0.436 0.000 1.061 226 P CB -0.190 31.299 31.700 -0.351 0.000 1.967 227 W N 1.089 122.398 121.300 0.015 0.000 2.321 227 W HA -0.163 4.495 4.660 -0.002 0.000 0.306 227 W C 1.867 178.507 176.519 0.202 0.000 1.217 227 W CA 0.650 58.098 57.345 0.170 0.000 1.257 227 W CB -0.705 29.036 29.460 0.468 0.000 1.145 227 W HN 0.202 nan 8.180 nan 0.000 0.509 228 D N -0.099 120.501 120.400 0.333 0.000 2.144 228 D HA -0.206 4.432 4.640 -0.003 0.000 0.199 228 D C 1.822 178.208 176.300 0.142 0.000 0.984 228 D CA 1.578 55.707 54.000 0.215 0.000 0.834 228 D CB -0.496 40.383 40.800 0.133 0.000 0.955 228 D HN 0.385 nan 8.370 nan 0.000 0.465 229 E N 0.395 120.633 120.200 0.063 0.000 2.072 229 E HA -0.116 4.232 4.350 -0.003 0.000 0.191 229 E C 2.348 178.953 176.600 0.009 0.000 0.985 229 E CA 0.406 56.818 56.400 0.021 0.000 0.801 229 E CB 0.055 29.742 29.700 -0.021 0.000 0.750 229 E HN 0.216 nan 8.360 nan 0.000 0.452 230 I N 0.001 120.538 120.570 -0.054 0.000 2.133 230 I HA -0.253 3.915 4.170 -0.003 0.000 0.238 230 I C 2.027 178.067 176.117 -0.128 0.000 1.074 230 I CA 1.200 62.428 61.300 -0.119 0.000 1.342 230 I CB -0.298 37.551 38.000 -0.251 0.000 1.053 230 I HN 0.109 nan 8.210 nan 0.000 0.404 231 F N 0.653 120.650 119.950 0.079 0.000 2.325 231 F HA -0.046 4.479 4.527 -0.003 0.000 0.299 231 F C 2.470 178.261 175.800 -0.014 0.000 1.090 231 F CA 0.984 58.991 58.000 0.012 0.000 1.392 231 F CB -0.748 38.266 39.000 0.023 0.000 1.053 231 F HN 0.036 nan 8.300 nan 0.000 0.521 232 G N -0.240 108.659 108.800 0.166 0.000 2.402 232 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.216 232 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.216 232 G C 1.874 176.806 174.900 0.052 0.000 1.162 232 G CA 0.735 45.891 45.100 0.093 0.000 0.777 232 G HN 0.406 nan 8.290 nan 0.000 0.539 233 A N 0.473 123.309 122.820 0.027 0.000 1.930 233 A HA 0.186 4.504 4.320 -0.003 0.000 0.217 233 A C 2.403 179.973 177.584 -0.024 0.000 1.175 233 A CA 0.952 52.992 52.037 0.004 0.000 0.627 233 A CB -0.336 18.666 19.000 0.003 0.000 0.815 233 A HN 0.340 nan 8.150 nan 0.000 0.443 234 L N -0.641 120.539 121.223 -0.072 0.000 2.046 234 L HA -0.211 4.127 4.340 -0.003 0.000 0.208 234 L C 2.534 179.429 176.870 0.041 0.000 1.077 234 L CA 1.697 56.482 54.840 -0.092 0.000 0.747 234 L CB -0.407 41.541 42.059 -0.185 0.000 0.896 234 L HN 0.361 nan 8.230 nan 0.000 0.432 235 K N -0.255 120.178 120.400 0.056 0.000 2.148 235 K HA -0.212 4.106 4.320 -0.003 0.000 0.204 235 K C 2.001 178.628 176.600 0.046 0.000 1.050 235 K CA 1.123 57.446 56.287 0.060 0.000 0.942 235 K CB -0.078 32.454 32.500 0.052 0.000 0.724 235 K HN 0.293 nan 8.250 nan 0.000 0.446 236 E N 1.222 121.444 120.200 0.036 0.000 2.110 236 E HA -0.169 4.179 4.350 -0.003 0.000 0.193 236 E C 1.652 178.273 176.600 0.034 0.000 0.988 236 E CA 1.040 57.458 56.400 0.030 0.000 0.804 236 E CB 0.008 29.723 29.700 0.024 0.000 0.745 236 E HN 0.440 nan 8.360 nan 0.000 0.458 237 I N -3.496 117.099 120.570 0.041 0.000 3.812 237 I HA 0.351 4.519 4.170 -0.003 0.000 0.320 237 I C 1.000 177.165 176.117 0.079 0.000 1.276 237 I CA 0.403 61.735 61.300 0.053 0.000 1.164 237 I CB 0.127 38.156 38.000 0.048 0.000 1.009 237 I HN 0.076 nan 8.210 nan 0.000 0.431 238 G N 1.761 110.606 108.800 0.074 0.000 2.273 238 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.280 238 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.280 238 G C -0.037 174.921 174.900 0.097 0.000 1.047 238 G CA 0.346 45.487 45.100 0.068 0.000 0.869 238 G HN 0.738 nan 8.290 nan 0.000 0.502 239 Y N 1.367 121.664 120.300 -0.005 0.000 2.480 239 Y HA 0.403 4.951 4.550 -0.003 0.000 0.341 239 Y C 0.972 176.880 175.900 0.012 0.000 1.031 239 Y CA -0.005 58.095 58.100 -0.000 0.000 1.295 239 Y CB 0.895 39.334 38.460 -0.034 0.000 1.162 239 Y HN 0.267 nan 8.280 nan 0.000 0.523 240 D N 2.924 123.028 120.400 -0.492 0.000 2.501 240 D HA 0.207 4.845 4.640 -0.003 0.000 0.224 240 D C 0.738 176.707 176.300 -0.552 0.000 1.202 240 D CA -0.137 53.629 54.000 -0.389 0.000 0.829 240 D CB -0.094 40.600 40.800 -0.177 0.000 1.023 240 D HN 0.620 nan 8.370 nan 0.000 0.499 241 G N 0.381 108.424 108.800 -1.262 0.000 2.535 241 G HA2 0.423 4.381 3.960 -0.003 0.000 0.282 241 G HA3 0.423 4.381 3.960 -0.003 0.000 0.282 241 G C 0.276 175.050 174.900 -0.211 0.000 1.350 241 G CA -0.237 44.431 45.100 -0.721 0.000 1.039 241 G HN 0.221 nan 8.290 nan 0.000 0.509 242 T N -1.853 112.809 114.554 0.179 0.000 2.918 242 T HA 0.528 4.876 4.350 -0.003 0.000 0.302 242 T C -0.054 174.975 174.700 0.547 0.000 1.045 242 T CA -0.090 62.217 62.100 0.345 0.000 1.114 242 T CB 0.857 69.927 68.868 0.338 0.000 0.965 242 T HN 0.291 nan 8.240 nan 0.000 0.540 243 I N 1.855 122.690 120.570 0.443 0.000 2.512 243 I HA 0.442 4.610 4.170 -0.003 0.000 0.287 243 I C -0.979 175.363 176.117 0.375 0.000 1.069 243 I CA -1.132 60.423 61.300 0.424 0.000 1.056 243 I CB 2.333 40.582 38.000 0.414 0.000 1.229 243 I HN 0.425 nan 8.210 nan 0.000 0.429 244 V N 6.585 126.709 119.914 0.349 0.000 2.588 244 V HA 0.466 4.583 4.120 -0.003 0.000 0.304 244 V C 0.078 176.244 176.094 0.120 0.000 1.042 244 V CA -0.687 61.782 62.300 0.282 0.000 0.877 244 V CB 2.030 34.117 31.823 0.441 0.000 0.996 244 V HN 0.739 nan 8.190 nan 0.000 0.425 245 M N 2.579 122.192 119.600 0.021 0.000 2.274 245 M HA 0.668 5.145 4.480 -0.003 0.000 0.344 245 M C -0.160 175.991 176.300 -0.247 0.000 1.161 245 M CA 0.108 55.362 55.300 -0.078 0.000 1.126 245 M CB 1.109 33.675 32.600 -0.056 0.000 1.522 245 M HN 0.680 nan 8.290 nan 0.000 0.461 246 E N 3.137 123.125 120.200 -0.352 0.000 3.386 246 E HA 0.449 4.797 4.350 -0.003 0.000 0.236 246 E C -2.747 173.430 176.600 -0.704 0.000 1.227 246 E CA -1.843 54.200 56.400 -0.595 0.000 0.970 246 E CB 1.083 30.289 29.700 -0.823 0.000 1.343 246 E HN 0.484 nan 8.360 nan 0.000 0.397 247 P HA 0.245 nan 4.420 nan 0.000 0.284 247 P C -1.168 175.741 177.300 -0.651 0.000 1.253 247 P CA -0.219 62.637 63.100 -0.407 0.000 0.800 247 P CB 0.379 32.022 31.700 -0.095 0.000 0.961 248 F N 2.221 122.058 119.950 -0.189 0.000 2.610 248 F HA 0.405 4.930 4.527 -0.002 0.000 0.355 248 F C 0.921 176.586 175.800 -0.225 0.000 1.140 248 F CA -0.124 57.739 58.000 -0.228 0.000 1.037 248 F CB 1.065 39.901 39.000 -0.273 0.000 1.287 248 F HN 0.170 nan 8.300 nan 0.000 0.457 249 M N 1.080 120.627 119.600 -0.088 0.000 2.292 249 M HA 0.301 4.779 4.480 -0.003 0.000 0.286 249 M C 0.243 176.474 176.300 -0.115 0.000 1.002 249 M CA 0.177 55.409 55.300 -0.114 0.000 1.029 249 M CB 0.849 33.360 32.600 -0.148 0.000 1.537 249 M HN 0.224 nan 8.290 nan 0.000 0.543 250 R N 1.893 122.321 120.500 -0.120 0.000 2.589 250 R HA 0.451 4.789 4.340 -0.003 0.000 0.293 250 R C -0.358 175.883 176.300 -0.099 0.000 0.963 250 R CA -0.583 55.452 56.100 -0.108 0.000 0.905 250 R CB 1.843 32.070 30.300 -0.122 0.000 1.144 250 R HN 0.100 nan 8.270 nan 0.000 0.459 251 K N -0.325 120.032 120.400 -0.073 0.000 2.267 251 K HA 0.633 4.951 4.320 -0.003 0.000 0.236 251 K C 0.535 177.115 176.600 -0.034 0.000 1.030 251 K CA -0.242 56.012 56.287 -0.054 0.000 0.930 251 K CB 1.212 33.706 32.500 -0.010 0.000 1.182 251 K HN 0.524 nan 8.250 nan 0.000 0.474 252 G N -1.139 107.661 108.800 -0.000 0.000 2.199 252 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.254 252 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.254 252 G C 0.285 175.182 174.900 -0.005 0.000 0.982 252 G CA -0.031 45.075 45.100 0.009 0.000 0.632 252 G HN 0.996 nan 8.290 nan 0.000 0.529 253 G N -0.944 107.832 108.800 -0.039 0.000 2.735 253 G HA2 0.619 4.577 3.960 -0.003 0.000 0.301 253 G HA3 0.619 4.577 3.960 -0.003 0.000 0.301 253 G C 0.990 175.859 174.900 -0.050 0.000 1.279 253 G CA 0.953 46.020 45.100 -0.055 0.000 1.019 253 G HN 0.551 nan 8.290 nan 0.000 0.497 254 S N -1.063 114.611 115.700 -0.042 0.000 2.382 254 S HA -0.137 4.331 4.470 -0.003 0.000 0.228 254 S C 2.560 177.141 174.600 -0.032 0.000 1.027 254 S CA 1.184 59.413 58.200 0.049 0.000 0.991 254 S CB -0.200 63.120 63.200 0.201 0.000 0.823 254 S HN 0.321 nan 8.310 nan 0.000 0.469 255 V N 1.929 121.612 119.914 -0.385 0.000 2.295 255 V HA -0.161 3.957 4.120 -0.003 0.000 0.246 255 V C 2.427 178.332 176.094 -0.315 0.000 1.049 255 V CA 1.895 63.853 62.300 -0.570 0.000 1.024 255 V CB -1.037 30.314 31.823 -0.788 0.000 0.648 255 V HN 0.438 nan 8.190 nan 0.000 0.447 256 S N -0.008 115.539 115.700 -0.255 0.000 2.359 256 S HA -0.246 4.222 4.470 -0.003 0.000 0.224 256 S C 2.068 176.476 174.600 -0.320 0.000 1.035 256 S CA 1.721 59.764 58.200 -0.261 0.000 1.018 256 S CB -0.391 62.712 63.200 -0.162 0.000 0.876 256 S HN 0.545 nan 8.310 nan 0.000 0.448 257 R N 1.168 121.583 120.500 -0.142 0.000 2.120 257 R HA 0.036 4.374 4.340 -0.003 0.000 0.234 257 R C 2.528 178.758 176.300 -0.117 0.000 1.123 257 R CA 1.151 57.229 56.100 -0.036 0.000 0.975 257 R CB -0.462 29.946 30.300 0.180 0.000 0.866 257 R HN 0.433 nan 8.270 nan 0.000 0.446 258 A N 0.920 123.681 122.820 -0.099 0.000 1.968 258 A HA -0.073 4.244 4.320 -0.003 0.000 0.217 258 A C 2.052 179.538 177.584 -0.163 0.000 1.169 258 A CA 1.350 53.304 52.037 -0.137 0.000 0.638 258 A CB -0.099 18.915 19.000 0.022 0.000 0.812 258 A HN 0.241 nan 8.150 nan 0.000 0.446 259 V N -4.122 115.614 119.914 -0.296 0.000 3.542 259 V HA 0.545 4.663 4.120 -0.003 0.000 0.296 259 V C 1.192 177.004 176.094 -0.471 0.000 1.364 259 V CA 0.402 62.471 62.300 -0.386 0.000 1.118 259 V CB -0.846 30.469 31.823 -0.846 0.000 0.972 259 V HN 1.368 nan 8.190 nan 0.000 0.430 260 G N 0.452 108.837 108.800 -0.692 0.000 2.160 260 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.244 260 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.244 260 G C 0.004 174.006 174.900 -1.497 0.000 1.022 260 G CA 0.135 44.524 45.100 -1.185 0.000 0.741 260 G HN 0.849 nan 8.290 nan 0.000 0.508 261 V N 0.244 119.485 119.914 -1.121 0.000 2.339 261 V HA 0.379 4.497 4.120 -0.003 0.000 0.261 261 V C 1.061 176.840 176.094 -0.525 0.000 1.058 261 V CA -0.006 61.889 62.300 -0.675 0.000 0.897 261 V CB -0.003 31.599 31.823 -0.368 0.000 1.052 261 V HN 0.487 nan 8.190 nan 0.000 0.480 262 W N 4.520 125.789 121.300 -0.052 0.000 3.177 262 W HA 0.274 4.932 4.660 -0.004 0.000 0.309 262 W C 1.066 177.562 176.519 -0.039 0.000 1.224 262 W CA -0.802 56.516 57.345 -0.045 0.000 1.718 262 W CB 0.419 29.853 29.460 -0.043 0.000 1.078 262 W HN 0.457 nan 8.180 nan 0.000 0.618 263 R N 0.613 121.186 120.500 0.122 0.000 2.808 263 R HA 0.359 4.697 4.340 -0.003 0.000 0.272 263 R C -1.396 174.907 176.300 0.005 0.000 0.995 263 R CA -0.937 55.202 56.100 0.066 0.000 0.917 263 R CB 1.126 31.467 30.300 0.068 0.000 1.217 263 R HN -0.265 nan 8.270 nan 0.000 0.471 264 D N 1.358 121.757 120.400 -0.002 0.000 2.424 264 D HA 0.054 4.692 4.640 -0.003 0.000 0.244 264 D C 0.226 176.507 176.300 -0.031 0.000 1.134 264 D CA 0.082 54.067 54.000 -0.025 0.000 0.881 264 D CB 0.764 41.551 40.800 -0.021 0.000 1.191 264 D HN 0.479 nan 8.370 nan 0.000 0.445 265 M N 2.072 121.642 119.600 -0.050 0.000 2.416 265 M HA 0.030 4.508 4.480 -0.003 0.000 0.337 265 M C 1.032 177.299 176.300 -0.055 0.000 1.074 265 M CA 0.072 55.343 55.300 -0.049 0.000 0.968 265 M CB -0.227 32.336 32.600 -0.061 0.000 1.472 265 M HN 0.472 nan 8.290 nan 0.000 0.539 266 S N -0.858 114.805 115.700 -0.061 0.000 2.540 266 S HA 0.108 4.576 4.470 -0.003 0.000 0.218 266 S C 0.716 175.290 174.600 -0.044 0.000 0.977 266 S CA -0.123 58.036 58.200 -0.068 0.000 0.918 266 S CB -0.487 62.653 63.200 -0.099 0.000 0.806 266 S HN 0.654 nan 8.310 nan 0.000 0.496 267 N N 1.123 119.803 118.700 -0.032 0.000 2.727 267 N HA -0.195 4.543 4.740 -0.003 0.000 0.249 267 N C 0.648 176.147 175.510 -0.019 0.000 1.048 267 N CA 0.219 53.257 53.050 -0.020 0.000 0.714 267 N CB -1.522 36.955 38.487 -0.015 0.000 0.959 267 N HN 1.072 nan 8.380 nan 0.000 0.544 268 G N -1.164 107.622 108.800 -0.023 0.000 2.249 268 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.273 268 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.273 268 G C 0.279 175.169 174.900 -0.017 0.000 1.036 268 G CA 0.639 45.727 45.100 -0.019 0.000 0.824 268 G HN 1.062 nan 8.290 nan 0.000 0.504 269 A N 0.147 122.952 122.820 -0.025 0.000 2.462 269 A HA 0.693 5.011 4.320 -0.003 0.000 0.243 269 A C 1.123 178.704 177.584 -0.005 0.000 1.076 269 A CA 1.001 53.029 52.037 -0.015 0.000 0.773 269 A CB 0.265 19.248 19.000 -0.028 0.000 1.010 269 A HN 1.739 nan 8.150 nan 0.000 0.493 270 T N -0.346 114.218 114.554 0.017 0.000 2.847 270 T HA 0.311 4.659 4.350 -0.003 0.000 0.279 270 T C 0.358 175.102 174.700 0.073 0.000 0.984 270 T CA -0.130 61.987 62.100 0.029 0.000 0.988 270 T CB 0.677 69.560 68.868 0.025 0.000 1.040 270 T HN 0.488 nan 8.240 nan 0.000 0.528 271 D N 0.101 120.556 120.400 0.091 0.000 2.221 271 D HA -0.080 4.557 4.640 -0.003 0.000 0.204 271 D C 1.921 178.349 176.300 0.214 0.000 0.982 271 D CA 1.158 55.272 54.000 0.191 0.000 0.857 271 D CB 0.018 40.837 40.800 0.031 0.000 0.934 271 D HN 0.721 nan 8.370 nan 0.000 0.475 272 E N 0.354 120.623 120.200 0.114 0.000 2.112 272 E HA -0.086 4.262 4.350 -0.003 0.000 0.190 272 E C 1.823 178.502 176.600 0.131 0.000 0.979 272 E CA 0.464 56.931 56.400 0.110 0.000 0.814 272 E CB -0.021 29.712 29.700 0.055 0.000 0.762 272 E HN 0.437 nan 8.360 nan 0.000 0.460 273 E N 0.405 120.667 120.200 0.103 0.000 2.150 273 E HA -0.124 4.224 4.350 -0.003 0.000 0.193 273 E C 2.088 178.760 176.600 0.120 0.000 0.985 273 E CA 0.704 57.154 56.400 0.084 0.000 0.814 273 E CB 0.045 29.773 29.700 0.047 0.000 0.752 273 E HN 0.196 nan 8.360 nan 0.000 0.466 274 M N 1.024 120.723 119.600 0.164 0.000 2.099 274 M HA -0.135 4.343 4.480 -0.003 0.000 0.262 274 M C 1.607 178.150 176.300 0.405 0.000 1.067 274 M CA 1.295 56.711 55.300 0.193 0.000 1.124 274 M CB -0.783 31.848 32.600 0.051 0.000 1.353 274 M HN 0.004 nan 8.290 nan 0.000 0.410 275 D N 0.455 121.150 120.400 0.492 0.000 2.103 275 D HA -0.211 4.427 4.640 -0.003 0.000 0.190 275 D C 1.918 178.370 176.300 0.253 0.000 0.997 275 D CA 1.588 55.861 54.000 0.455 0.000 0.833 275 D CB -0.366 40.636 40.800 0.337 0.000 0.961 275 D HN 0.299 nan 8.370 nan 0.000 0.447 276 E N 0.989 121.293 120.200 0.173 0.000 2.058 276 E HA -0.153 4.195 4.350 -0.003 0.000 0.194 276 E C 2.078 178.725 176.600 0.079 0.000 0.997 276 E CA 1.208 57.668 56.400 0.100 0.000 0.801 276 E CB -0.088 29.655 29.700 0.072 0.000 0.746 276 E HN 0.177 nan 8.360 nan 0.000 0.450 277 R N -0.391 120.166 120.500 0.095 0.000 2.120 277 R HA -0.033 4.305 4.340 -0.003 0.000 0.234 277 R C 2.298 178.625 176.300 0.045 0.000 1.123 277 R CA 1.096 57.234 56.100 0.062 0.000 0.975 277 R CB -0.319 30.026 30.300 0.075 0.000 0.866 277 R HN 0.225 nan 8.270 nan 0.000 0.446 278 A N 1.088 123.951 122.820 0.071 0.000 1.929 278 A HA -0.110 4.208 4.320 -0.003 0.000 0.216 278 A C 1.997 179.598 177.584 0.028 0.000 1.176 278 A CA 0.901 52.934 52.037 -0.007 0.000 0.628 278 A CB -0.216 18.729 19.000 -0.092 0.000 0.816 278 A HN 0.181 nan 8.150 nan 0.000 0.444 279 R N -0.896 119.617 120.500 0.021 0.000 2.092 279 R HA -0.092 4.246 4.340 -0.003 0.000 0.231 279 R C 2.472 178.730 176.300 -0.071 0.000 1.119 279 R CA 1.474 57.538 56.100 -0.060 0.000 0.970 279 R CB -0.286 30.001 30.300 -0.021 0.000 0.864 279 R HN 0.541 nan 8.270 nan 0.000 0.440 280 R N 0.326 120.809 120.500 -0.029 0.000 2.075 280 R HA -0.086 4.252 4.340 -0.003 0.000 0.232 280 R C 2.442 178.732 176.300 -0.017 0.000 1.126 280 R CA 1.661 57.747 56.100 -0.024 0.000 0.963 280 R CB -0.221 30.068 30.300 -0.018 0.000 0.858 280 R HN 0.051 nan 8.270 nan 0.000 0.435 281 S N 0.297 115.978 115.700 -0.031 0.000 2.368 281 S HA -0.128 4.340 4.470 -0.003 0.000 0.225 281 S C 1.841 176.450 174.600 0.015 0.000 1.030 281 S CA 1.171 59.358 58.200 -0.023 0.000 0.999 281 S CB -0.287 62.881 63.200 -0.053 0.000 0.844 281 S HN 0.345 nan 8.310 nan 0.000 0.459 282 L N 2.011 123.197 121.223 -0.062 0.000 2.012 282 L HA -0.056 4.282 4.340 -0.003 0.000 0.210 282 L C 2.422 179.198 176.870 -0.156 0.000 1.073 282 L CA 2.441 57.175 54.840 -0.176 0.000 0.748 282 L CB -1.297 40.428 42.059 -0.557 0.000 0.891 282 L HN 0.352 nan 8.230 nan 0.000 0.431 283 Q N -1.045 118.679 119.800 -0.127 0.000 2.084 283 Q HA -0.268 4.069 4.340 -0.003 0.000 0.202 283 Q C 2.118 178.055 176.000 -0.104 0.000 0.978 283 Q CA 2.224 57.960 55.803 -0.112 0.000 0.844 283 Q CB -0.703 27.990 28.738 -0.074 0.000 0.898 283 Q HN 0.563 nan 8.270 nan 0.000 0.426 284 F N -0.571 119.265 119.950 -0.190 0.000 2.095 284 F HA -0.195 4.330 4.527 -0.003 0.000 0.298 284 F C 1.781 177.389 175.800 -0.320 0.000 1.104 284 F CA 1.608 59.474 58.000 -0.222 0.000 1.232 284 F CB -0.420 38.445 39.000 -0.225 0.000 0.987 284 F HN -0.018 nan 8.300 nan 0.000 0.475 285 V N 0.879 120.613 119.914 -0.301 0.000 2.358 285 V HA -0.254 3.864 4.120 -0.003 0.000 0.246 285 V C 2.498 178.264 176.094 -0.547 0.000 1.047 285 V CA 2.133 64.124 62.300 -0.514 0.000 1.035 285 V CB -0.689 31.046 31.823 -0.148 0.000 0.658 285 V HN 0.278 nan 8.190 nan 0.000 0.452 286 R N -0.064 120.236 120.500 -0.334 0.000 2.075 286 R HA -0.148 4.190 4.340 -0.003 0.000 0.232 286 R C 2.092 178.205 176.300 -0.312 0.000 1.126 286 R CA 1.681 57.620 56.100 -0.269 0.000 0.963 286 R CB -0.437 29.750 30.300 -0.188 0.000 0.858 286 R HN 0.496 nan 8.270 nan 0.000 0.435 287 D N 0.537 120.730 120.400 -0.345 0.000 2.117 287 D HA -0.133 4.504 4.640 -0.003 0.000 0.197 287 D C 1.754 177.816 176.300 -0.396 0.000 0.987 287 D CA 1.118 54.926 54.000 -0.320 0.000 0.829 287 D CB -0.004 40.618 40.800 -0.296 0.000 0.961 287 D HN 0.008 nan 8.370 nan 0.000 0.460 288 K N 0.127 120.147 120.400 -0.633 0.000 2.148 288 K HA -0.044 4.274 4.320 -0.003 0.000 0.204 288 K C 2.008 178.311 176.600 -0.495 0.000 1.050 288 K CA 0.188 56.078 56.287 -0.661 0.000 0.942 288 K CB -0.360 31.434 32.500 -1.177 0.000 0.724 288 K HN 0.158 nan 8.250 nan 0.000 0.446 289 L N 0.925 121.845 121.223 -0.505 0.000 2.179 289 L HA 0.042 4.380 4.340 -0.003 0.000 0.208 289 L C 1.204 177.980 176.870 -0.156 0.000 1.096 289 L CA 0.638 55.318 54.840 -0.267 0.000 0.779 289 L CB -0.910 41.017 42.059 -0.220 0.000 0.922 289 L HN -0.002 nan 8.230 nan 0.000 0.443 290 A N 0.000 122.716 122.820 -0.173 0.000 2.254 290 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 290 A CA 0.000 51.967 52.037 -0.117 0.000 0.836 290 A CB 0.000 18.927 19.000 -0.122 0.000 0.831 290 A HN 0.000 nan 8.150 nan 0.000 0.486