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_B 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 0.000 176.269 176.300 -0.051 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.039 0.000 1.302 2 N N 2.755 121.435 118.700 -0.034 0.000 2.399 2 N HA 0.340 5.113 4.740 0.054 0.000 0.295 2 N C -1.433 174.092 175.510 0.024 0.000 1.048 2 N CA -0.418 52.619 53.050 -0.022 0.000 0.886 2 N CB 1.816 40.313 38.487 0.016 0.000 1.185 2 N HN 0.238 nan 8.380 nan 0.000 0.487 3 K N 1.325 121.751 120.400 0.043 0.000 2.312 3 K HA 0.276 4.629 4.320 0.054 0.000 0.287 3 K C -0.463 176.221 176.600 0.140 0.000 1.062 3 K CA -0.334 56.000 56.287 0.079 0.000 0.934 3 K CB 0.978 33.525 32.500 0.078 0.000 1.027 3 K HN 0.228 nan 8.250 nan 0.000 0.478 4 V N 2.638 122.645 119.914 0.155 0.000 2.394 4 V HA 0.475 4.627 4.120 0.054 0.000 0.282 4 V C 0.659 176.965 176.094 0.354 0.000 1.031 4 V CA -0.636 61.804 62.300 0.233 0.000 0.881 4 V CB 1.425 33.354 31.823 0.176 0.000 0.982 4 V HN 0.966 nan 8.190 nan 0.000 0.451 5 G N 3.408 112.407 108.800 0.332 0.000 3.042 5 G HA2 0.742 4.735 3.960 0.054 0.000 0.278 5 G HA3 0.742 4.735 3.960 0.054 0.000 0.278 5 G C -1.309 173.504 174.900 -0.144 0.000 1.371 5 G CA -0.832 44.397 45.100 0.215 0.000 1.009 5 G HN 0.559 nan 8.290 nan 0.000 0.523 6 M N 0.189 119.492 119.600 -0.496 0.000 2.393 6 M HA 0.672 5.184 4.480 0.054 0.000 0.316 6 M C -1.484 174.683 176.300 -0.223 0.000 1.087 6 M CA -1.338 53.559 55.300 -0.671 0.000 0.937 6 M CB 1.669 33.493 32.600 -1.294 0.000 1.668 6 M HN 0.330 nan 8.290 nan 0.000 0.438 7 F N 5.335 125.112 119.950 -0.288 0.000 2.538 7 F HA 0.153 4.711 4.527 0.053 0.000 0.371 7 F C 0.657 176.459 175.800 0.002 0.000 1.087 7 F CA 0.364 58.312 58.000 -0.087 0.000 1.250 7 F CB 0.578 39.460 39.000 -0.197 0.000 1.110 7 F HN 0.750 nan 8.300 nan 0.000 0.570 8 Y N 2.118 122.094 120.300 -0.540 0.000 2.465 8 Y HA -0.130 4.453 4.550 0.054 0.000 0.289 8 Y C 1.679 177.513 175.900 -0.109 0.000 1.150 8 Y CA 1.364 59.305 58.100 -0.264 0.000 1.293 8 Y CB -1.941 36.376 38.460 -0.238 0.000 0.977 8 Y HN 0.517 nan 8.280 nan 0.000 0.556 9 T N -3.598 110.583 114.554 -0.622 0.000 3.188 9 T HA -0.009 4.374 4.350 0.054 0.000 0.250 9 T C 1.408 176.000 174.700 -0.180 0.000 1.077 9 T CA 0.035 61.853 62.100 -0.470 0.000 0.967 9 T CB -1.151 67.481 68.868 -0.393 0.000 1.006 9 T HN 0.620 nan 8.240 nan 0.000 0.552 10 Y N 1.050 121.144 120.300 -0.344 0.000 2.096 10 Y HA -0.273 4.309 4.550 0.054 0.000 0.278 10 Y C 1.880 177.469 175.900 -0.520 0.000 1.192 10 Y CA 1.770 59.522 58.100 -0.580 0.000 1.143 10 Y CB -0.163 37.686 38.460 -1.019 0.000 0.963 10 Y HN 0.302 nan 8.280 nan 0.000 0.505 11 W N -0.803 120.352 121.300 -0.240 0.000 2.704 11 W HA 0.156 4.848 4.660 0.053 0.000 0.266 11 W C 1.247 177.623 176.519 -0.238 0.000 1.266 11 W CA 0.691 57.856 57.345 -0.299 0.000 1.377 11 W CB -0.640 28.708 29.460 -0.186 0.000 1.082 11 W HN -0.062 nan 8.180 nan 0.000 0.608 12 S N 0.509 116.205 115.700 -0.006 0.000 2.616 12 S HA 0.216 4.719 4.470 0.054 0.000 0.277 12 S C 1.042 175.541 174.600 -0.168 0.000 1.234 12 S CA 0.027 58.169 58.200 -0.096 0.000 1.028 12 S CB 1.499 64.614 63.200 -0.142 0.000 0.988 12 S HN 0.125 nan 8.310 nan 0.000 0.522 13 T N 0.280 114.739 114.554 -0.157 0.000 3.092 13 T HA 0.387 4.769 4.350 0.054 0.000 0.258 13 T C -0.109 174.439 174.700 -0.253 0.000 1.031 13 T CA -0.327 61.659 62.100 -0.190 0.000 0.925 13 T CB 0.002 68.796 68.868 -0.125 0.000 1.036 13 T HN 0.467 nan 8.240 nan 0.000 0.544 14 E N -0.054 120.000 120.200 -0.243 0.000 2.312 14 E HA 0.302 4.685 4.350 0.054 0.000 0.267 14 E C -0.497 175.980 176.600 -0.205 0.000 0.894 14 E CA -0.847 55.429 56.400 -0.206 0.000 0.773 14 E CB 1.254 30.932 29.700 -0.037 0.000 1.241 14 E HN 0.351 nan 8.360 nan 0.000 0.432 15 W N 0.568 121.946 121.300 0.130 0.000 2.425 15 W HA -0.023 4.672 4.660 0.060 0.000 0.277 15 W C 1.117 177.823 176.519 0.312 0.000 1.231 15 W CA -0.054 57.438 57.345 0.244 0.000 1.248 15 W CB 0.155 29.810 29.460 0.324 0.000 1.117 15 W HN 0.285 nan 8.180 nan 0.000 0.568 16 M N 1.173 121.010 119.600 0.396 0.000 2.233 16 M HA 0.436 4.948 4.480 0.054 0.000 0.355 16 M C -0.283 176.078 176.300 0.102 0.000 1.191 16 M CA -1.270 54.229 55.300 0.332 0.000 1.101 16 M CB 0.583 33.355 32.600 0.287 0.000 1.592 16 M HN -0.119 nan 8.290 nan 0.000 0.461 17 V N 0.944 120.816 119.914 -0.070 0.000 3.181 17 V HA 0.640 4.792 4.120 0.054 0.000 0.307 17 V C -1.229 174.733 176.094 -0.220 0.000 1.310 17 V CA -1.018 61.156 62.300 -0.209 0.000 1.067 17 V CB 1.840 33.464 31.823 -0.332 0.000 1.081 17 V HN 0.766 nan 8.190 nan 0.000 0.453 18 D N 0.140 120.459 120.400 -0.136 0.000 2.441 18 D HA 0.339 5.012 4.640 0.054 0.000 0.221 18 D C 0.633 176.919 176.300 -0.023 0.000 1.156 18 D CA -0.234 53.760 54.000 -0.009 0.000 0.896 18 D CB 0.345 41.142 40.800 -0.006 0.000 1.028 18 D HN 0.457 nan 8.370 nan 0.000 0.509 19 F N 3.378 123.418 119.950 0.149 0.000 2.095 19 F HA -0.091 4.469 4.527 0.055 0.000 0.298 19 F C -0.530 175.325 175.800 0.092 0.000 1.104 19 F CA 1.048 59.138 58.000 0.150 0.000 1.232 19 F CB -1.450 37.674 39.000 0.206 0.000 0.987 19 F HN 0.402 nan 8.300 nan 0.000 0.475 20 P HA -0.198 nan 4.420 nan 0.000 0.215 20 P C 1.498 178.842 177.300 0.074 0.000 1.157 20 P CA 2.308 65.492 63.100 0.140 0.000 0.868 20 P CB -0.208 31.559 31.700 0.112 0.000 0.788 21 A N -1.179 121.665 122.820 0.040 0.000 1.933 21 A HA -0.161 4.192 4.320 0.054 0.000 0.218 21 A C 2.201 179.751 177.584 -0.057 0.000 1.175 21 A CA 2.269 54.293 52.037 -0.022 0.000 0.628 21 A CB -1.817 17.153 19.000 -0.050 0.000 0.814 21 A HN 0.159 nan 8.150 nan 0.000 0.444 22 T N 0.098 114.632 114.554 -0.034 0.000 2.857 22 T HA 0.074 4.457 4.350 0.054 0.000 0.266 22 T C 2.237 176.964 174.700 0.045 0.000 1.048 22 T CA 1.284 63.365 62.100 -0.030 0.000 1.139 22 T CB -0.365 68.510 68.868 0.012 0.000 0.874 22 T HN 0.575 nan 8.240 nan 0.000 0.455 23 A N 2.011 124.879 122.820 0.080 0.000 1.877 23 A HA -0.137 4.216 4.320 0.054 0.000 0.216 23 A C 2.256 179.882 177.584 0.069 0.000 1.186 23 A CA 1.568 53.659 52.037 0.091 0.000 0.620 23 A CB -0.436 18.622 19.000 0.096 0.000 0.822 23 A HN 0.441 nan 8.150 nan 0.000 0.443 24 K N -0.927 119.496 120.400 0.039 0.000 2.057 24 K HA -0.154 4.198 4.320 0.054 0.000 0.207 24 K C 2.385 178.994 176.600 0.016 0.000 1.049 24 K CA 1.535 57.836 56.287 0.024 0.000 0.931 24 K CB -0.171 32.330 32.500 0.002 0.000 0.714 24 K HN 0.460 nan 8.250 nan 0.000 0.440 25 R N 0.822 121.301 120.500 -0.035 0.000 2.075 25 R HA -0.086 4.287 4.340 0.054 0.000 0.232 25 R C 2.148 178.515 176.300 0.112 0.000 1.126 25 R CA 1.037 57.093 56.100 -0.074 0.000 0.963 25 R CB 0.012 30.083 30.300 -0.383 0.000 0.858 25 R HN 0.074 nan 8.270 nan 0.000 0.435 26 I N 0.826 121.508 120.570 0.186 0.000 2.252 26 I HA -0.168 4.035 4.170 0.054 0.000 0.245 26 I C 2.434 178.741 176.117 0.316 0.000 1.102 26 I CA 1.447 62.932 61.300 0.309 0.000 1.385 26 I CB -1.357 36.757 38.000 0.190 0.000 1.064 26 I HN 0.266 nan 8.210 nan 0.000 0.414 27 A N 0.789 123.725 122.820 0.194 0.000 1.930 27 A HA -0.061 4.291 4.320 0.054 0.000 0.217 27 A C 2.462 180.124 177.584 0.129 0.000 1.175 27 A CA 1.620 53.751 52.037 0.157 0.000 0.627 27 A CB -1.261 17.799 19.000 0.099 0.000 0.815 27 A HN 0.426 nan 8.150 nan 0.000 0.443 28 G N -0.317 108.550 108.800 0.113 0.000 2.448 28 G HA2 -0.114 3.879 3.960 0.054 0.000 0.219 28 G HA3 -0.114 3.879 3.960 0.054 0.000 0.219 28 G C 1.350 176.307 174.900 0.094 0.000 1.127 28 G CA 0.922 46.071 45.100 0.081 0.000 0.766 28 G HN 0.457 nan 8.290 nan 0.000 0.552 29 L N -0.118 121.206 121.223 0.167 0.000 2.554 29 L HA 0.250 4.623 4.340 0.054 0.000 0.226 29 L C 2.080 178.935 176.870 -0.025 0.000 1.137 29 L CA 0.567 55.491 54.840 0.140 0.000 0.863 29 L CB 0.101 42.358 42.059 0.330 0.000 0.985 29 L HN 0.401 nan 8.230 nan 0.000 0.451 30 G N -0.800 108.000 108.800 0.001 0.000 2.184 30 G HA2 -0.252 3.740 3.960 0.054 0.000 0.206 30 G HA3 -0.252 3.740 3.960 0.054 0.000 0.206 30 G C 0.137 174.955 174.900 -0.136 0.000 0.995 30 G CA -0.649 44.390 45.100 -0.102 0.000 0.651 30 G HN 0.108 nan 8.290 nan 0.000 0.511 31 F N 1.963 121.928 119.950 0.026 0.000 2.506 31 F HA 0.333 4.893 4.527 0.055 0.000 0.351 31 F C 1.506 177.325 175.800 0.030 0.000 1.136 31 F CA 0.458 58.474 58.000 0.026 0.000 1.298 31 F CB 0.665 39.686 39.000 0.034 0.000 1.145 31 F HN -0.004 nan 8.300 nan 0.000 0.593 32 D N 1.533 122.061 120.400 0.215 0.000 2.333 32 D HA 0.073 4.745 4.640 0.054 0.000 0.208 32 D C 0.118 176.501 176.300 0.138 0.000 0.984 32 D CA 0.723 54.802 54.000 0.132 0.000 0.873 32 D CB 0.550 41.405 40.800 0.091 0.000 0.935 32 D HN 0.211 nan 8.370 nan 0.000 0.521 33 L N -0.150 121.185 121.223 0.186 0.000 2.415 33 L HA 0.511 4.884 4.340 0.054 0.000 0.256 33 L C -1.834 175.093 176.870 0.095 0.000 1.010 33 L CA -0.752 54.166 54.840 0.130 0.000 0.826 33 L CB 2.899 45.040 42.059 0.136 0.000 1.405 33 L HN -0.212 nan 8.230 nan 0.000 0.410 34 M N 2.847 122.480 119.600 0.054 0.000 2.326 34 M HA 0.479 4.992 4.480 0.054 0.000 0.292 34 M C -1.691 174.613 176.300 0.008 0.000 1.081 34 M CA -0.361 54.950 55.300 0.018 0.000 0.919 34 M CB 1.790 34.409 32.600 0.031 0.000 1.634 34 M HN 0.772 nan 8.290 nan 0.000 0.451 35 E N 5.722 125.933 120.200 0.020 0.000 2.151 35 E HA 0.489 4.872 4.350 0.054 0.000 0.275 35 E C -1.280 175.199 176.600 -0.201 0.000 0.936 35 E CA -0.837 55.573 56.400 0.016 0.000 0.777 35 E CB 1.199 31.072 29.700 0.288 0.000 1.108 35 E HN 0.673 nan 8.360 nan 0.000 0.401 36 I N 1.118 121.503 120.570 -0.308 0.000 2.603 36 I HA 0.448 4.651 4.170 0.054 0.000 0.300 36 I C -0.281 175.562 176.117 -0.457 0.000 1.017 36 I CA -0.958 59.913 61.300 -0.715 0.000 1.098 36 I CB 1.044 38.629 38.000 -0.692 0.000 1.279 36 I HN 0.422 nan 8.210 nan 0.000 0.437 37 S N 4.084 119.505 115.700 -0.466 0.000 2.565 37 S HA 0.504 5.007 4.470 0.054 0.000 0.274 37 S C 0.688 175.281 174.600 -0.013 0.000 1.309 37 S CA -0.574 57.640 58.200 0.022 0.000 1.043 37 S CB 0.605 64.010 63.200 0.343 0.000 0.939 37 S HN 0.661 nan 8.310 nan 0.000 0.504 38 L N 4.507 125.770 121.223 0.066 0.000 2.592 38 L HA 0.250 4.622 4.340 0.054 0.000 0.227 38 L C 2.397 179.415 176.870 0.247 0.000 1.127 38 L CA 0.267 55.195 54.840 0.146 0.000 0.884 38 L CB -0.710 41.410 42.059 0.103 0.000 1.065 38 L HN 0.947 nan 8.230 nan 0.000 0.457 39 G N 0.608 109.534 108.800 0.209 0.000 2.586 39 G HA2 -0.265 3.727 3.960 0.054 0.000 0.218 39 G HA3 -0.265 3.727 3.960 0.054 0.000 0.218 39 G C 1.397 176.470 174.900 0.289 0.000 1.216 39 G CA 0.842 46.077 45.100 0.225 0.000 0.786 39 G HN 0.426 nan 8.290 nan 0.000 0.583 40 E N -0.732 119.663 120.200 0.324 0.000 2.276 40 E HA 0.101 4.483 4.350 0.054 0.000 0.193 40 E C 2.062 178.848 176.600 0.310 0.000 0.983 40 E CA -0.214 56.385 56.400 0.331 0.000 0.861 40 E CB -0.045 29.892 29.700 0.394 0.000 0.817 40 E HN 0.433 nan 8.360 nan 0.000 0.485 41 F N 1.879 121.934 119.950 0.174 0.000 2.161 41 F HA -0.248 4.312 4.527 0.054 0.000 0.300 41 F C 2.332 178.112 175.800 -0.033 0.000 1.089 41 F CA 1.843 59.806 58.000 -0.061 0.000 1.282 41 F CB -0.157 38.639 39.000 -0.341 0.000 1.010 41 F HN 0.058 nan 8.300 nan 0.000 0.485 42 H N 0.426 119.547 119.070 0.085 0.000 2.422 42 H HA -0.138 4.447 4.556 0.048 0.000 0.298 42 H C 1.519 176.801 175.328 -0.076 0.000 1.098 42 H CA 2.140 58.188 56.048 -0.001 0.000 1.315 42 H CB -0.452 29.365 29.762 0.091 0.000 1.382 42 H HN 0.191 nan 8.280 nan 0.000 0.523 43 N N 0.139 118.778 118.700 -0.102 0.000 2.383 43 N HA 0.024 4.797 4.740 0.054 0.000 0.192 43 N C -0.407 175.002 175.510 -0.168 0.000 1.141 43 N CA 0.015 52.984 53.050 -0.134 0.000 0.851 43 N CB 0.162 38.665 38.487 0.026 0.000 0.976 43 N HN 0.188 nan 8.380 nan 0.000 0.465 44 L N 0.760 121.816 121.223 -0.278 0.000 2.466 44 L HA 0.137 4.510 4.340 0.054 0.000 0.257 44 L C 1.172 177.879 176.870 -0.272 0.000 1.189 44 L CA -0.326 54.353 54.840 -0.269 0.000 0.813 44 L CB 0.338 42.144 42.059 -0.422 0.000 1.118 44 L HN 0.056 nan 8.230 nan 0.000 0.471 45 S N -0.377 115.212 115.700 -0.185 0.000 2.573 45 S HA 0.044 4.546 4.470 0.054 0.000 0.277 45 S C 0.688 175.181 174.600 -0.179 0.000 1.346 45 S CA -0.520 57.591 58.200 -0.149 0.000 1.034 45 S CB 0.414 63.560 63.200 -0.090 0.000 0.879 45 S HN 0.570 nan 8.310 nan 0.000 0.528 46 D N 1.942 122.259 120.400 -0.139 0.000 2.149 46 D HA -0.108 4.565 4.640 0.054 0.000 0.198 46 D C 2.213 178.454 176.300 -0.098 0.000 0.990 46 D CA 1.815 55.742 54.000 -0.122 0.000 0.839 46 D CB -0.874 39.878 40.800 -0.080 0.000 0.948 46 D HN 0.739 nan 8.370 nan 0.000 0.460 47 A N 1.152 123.926 122.820 -0.076 0.000 1.902 47 A HA -0.217 4.135 4.320 0.054 0.000 0.217 47 A C 2.084 179.638 177.584 -0.051 0.000 1.181 47 A CA 1.492 53.499 52.037 -0.051 0.000 0.623 47 A CB -0.382 18.597 19.000 -0.036 0.000 0.818 47 A HN 0.154 nan 8.150 nan 0.000 0.443 48 K N -0.299 120.054 120.400 -0.079 0.000 2.148 48 K HA -0.095 4.258 4.320 0.054 0.000 0.204 48 K C 2.014 178.563 176.600 -0.085 0.000 1.050 48 K CA 1.398 57.644 56.287 -0.068 0.000 0.942 48 K CB -0.116 32.331 32.500 -0.089 0.000 0.724 48 K HN 0.450 nan 8.250 nan 0.000 0.446 49 K N 0.576 120.871 120.400 -0.174 0.000 2.057 49 K HA -0.086 4.266 4.320 0.054 0.000 0.206 49 K C 2.135 178.758 176.600 0.038 0.000 1.050 49 K CA 1.120 57.351 56.287 -0.093 0.000 0.935 49 K CB -0.038 32.349 32.500 -0.188 0.000 0.715 49 K HN 0.072 nan 8.250 nan 0.000 0.439 50 R N 0.988 121.481 120.500 -0.012 0.000 2.120 50 R HA -0.135 4.238 4.340 0.054 0.000 0.234 50 R C 2.301 178.608 176.300 0.012 0.000 1.123 50 R CA 1.191 57.289 56.100 -0.005 0.000 0.975 50 R CB -0.126 30.161 30.300 -0.020 0.000 0.866 50 R HN 0.337 nan 8.270 nan 0.000 0.446 51 E N 0.953 121.164 120.200 0.019 0.000 2.058 51 E HA -0.228 4.155 4.350 0.054 0.000 0.194 51 E C 1.904 178.538 176.600 0.058 0.000 0.997 51 E CA 1.068 57.488 56.400 0.035 0.000 0.801 51 E CB 0.008 29.732 29.700 0.040 0.000 0.746 51 E HN 0.126 nan 8.360 nan 0.000 0.450 52 L N 1.543 122.821 121.223 0.092 0.000 2.042 52 L HA -0.186 4.186 4.340 0.054 0.000 0.210 52 L C 2.287 179.187 176.870 0.049 0.000 1.076 52 L CA 2.000 56.903 54.840 0.105 0.000 0.749 52 L CB -0.604 41.543 42.059 0.146 0.000 0.893 52 L HN -0.020 nan 8.230 nan 0.000 0.432 53 K N 0.155 120.573 120.400 0.030 0.000 2.032 53 K HA -0.099 4.254 4.320 0.054 0.000 0.209 53 K C 2.026 178.625 176.600 -0.001 0.000 1.048 53 K CA 1.904 58.188 56.287 -0.004 0.000 0.927 53 K CB -0.844 31.643 32.500 -0.022 0.000 0.712 53 K HN 0.418 nan 8.250 nan 0.000 0.441 54 A N 0.046 122.870 122.820 0.006 0.000 1.908 54 A HA -0.117 4.236 4.320 0.054 0.000 0.218 54 A C 2.387 179.980 177.584 0.013 0.000 1.181 54 A CA 1.984 54.025 52.037 0.005 0.000 0.627 54 A CB -0.831 18.173 19.000 0.006 0.000 0.818 54 A HN 0.142 nan 8.150 nan 0.000 0.445 55 V N -0.275 119.655 119.914 0.026 0.000 2.307 55 V HA -0.214 3.938 4.120 0.054 0.000 0.245 55 V C 3.059 179.170 176.094 0.030 0.000 1.045 55 V CA 1.888 64.207 62.300 0.032 0.000 1.024 55 V CB -1.202 30.650 31.823 0.049 0.000 0.651 55 V HN 0.621 nan 8.190 nan 0.000 0.449 56 A N -0.099 122.738 122.820 0.029 0.000 1.902 56 A HA -0.254 4.099 4.320 0.054 0.000 0.217 56 A C 1.989 179.583 177.584 0.016 0.000 1.181 56 A CA 2.061 54.114 52.037 0.025 0.000 0.623 56 A CB -0.654 18.354 19.000 0.014 0.000 0.818 56 A HN 0.532 nan 8.150 nan 0.000 0.443 57 D N -0.065 120.339 120.400 0.007 0.000 2.104 57 D HA -0.167 4.505 4.640 0.054 0.000 0.194 57 D C 1.705 178.009 176.300 0.007 0.000 0.994 57 D CA 1.498 55.499 54.000 0.002 0.000 0.830 57 D CB -0.468 40.328 40.800 -0.006 0.000 0.959 57 D HN 0.563 nan 8.370 nan 0.000 0.452 58 D N -0.042 120.364 120.400 0.009 0.000 2.221 58 D HA -0.151 4.522 4.640 0.054 0.000 0.204 58 D C 1.816 178.125 176.300 0.014 0.000 0.982 58 D CA 0.428 54.434 54.000 0.010 0.000 0.857 58 D CB 0.105 40.911 40.800 0.011 0.000 0.934 58 D HN 0.063 nan 8.370 nan 0.000 0.475 59 L N 0.128 121.363 121.223 0.020 0.000 2.418 59 L HA 0.176 4.549 4.340 0.054 0.000 0.218 59 L C 1.898 178.784 176.870 0.027 0.000 1.125 59 L CA 1.373 56.229 54.840 0.026 0.000 0.835 59 L CB -0.482 41.599 42.059 0.036 0.000 0.953 59 L HN 0.314 nan 8.230 nan 0.000 0.454 60 G N -0.278 108.535 108.800 0.022 0.000 2.143 60 G HA2 -0.273 3.720 3.960 0.054 0.000 0.248 60 G HA3 -0.273 3.720 3.960 0.054 0.000 0.248 60 G C 0.089 175.007 174.900 0.030 0.000 0.991 60 G CA 0.442 45.554 45.100 0.020 0.000 0.689 60 G HN 0.275 nan 8.290 nan 0.000 0.522 61 L N 1.795 123.039 121.223 0.035 0.000 2.289 61 L HA 0.759 5.131 4.340 0.054 0.000 0.285 61 L C 0.531 177.420 176.870 0.032 0.000 1.049 61 L CA -0.188 54.680 54.840 0.047 0.000 0.804 61 L CB 1.389 43.483 42.059 0.059 0.000 1.195 61 L HN 0.082 nan 8.230 nan 0.000 0.428 62 T N 4.322 118.897 114.554 0.036 0.000 2.845 62 T HA 0.535 4.918 4.350 0.054 0.000 0.288 62 T C -0.494 174.212 174.700 0.010 0.000 0.980 62 T CA -0.331 61.780 62.100 0.019 0.000 1.071 62 T CB 1.188 70.072 68.868 0.026 0.000 0.941 62 T HN 0.389 nan 8.240 nan 0.000 0.487 63 V N 5.204 125.105 119.914 -0.022 0.000 2.495 63 V HA 0.612 4.764 4.120 0.054 0.000 0.298 63 V C 0.028 176.080 176.094 -0.069 0.000 1.031 63 V CA -0.866 61.402 62.300 -0.053 0.000 0.871 63 V CB 1.299 33.064 31.823 -0.098 0.000 0.988 63 V HN 0.939 nan 8.190 nan 0.000 0.432 64 M N 3.852 123.410 119.600 -0.070 0.000 2.716 64 M HA 0.895 5.408 4.480 0.054 0.000 0.307 64 M C -1.155 175.088 176.300 -0.096 0.000 1.223 64 M CA -0.298 54.957 55.300 -0.075 0.000 0.871 64 M CB 2.288 34.841 32.600 -0.077 0.000 1.739 64 M HN 0.482 nan 8.290 nan 0.000 0.475 65 C N 0.555 119.818 119.300 -0.061 0.000 2.848 65 C HA 0.984 5.477 4.460 0.054 0.000 0.317 65 C C -0.125 174.876 174.990 0.018 0.000 1.260 65 C CA -0.673 58.327 59.018 -0.029 0.000 1.656 65 C CB 1.281 29.026 27.740 0.008 0.000 2.174 65 C HN 1.199 nan 8.230 nan 0.000 0.479 66 C N 0.740 120.055 119.300 0.025 0.000 3.318 66 C HA 0.948 5.440 4.460 0.054 0.000 0.322 66 C C -1.331 173.635 174.990 -0.041 0.000 1.398 66 C CA -0.488 58.483 59.018 -0.078 0.000 1.339 66 C CB 0.571 28.355 27.740 0.073 0.000 1.668 66 C HN 1.000 nan 8.230 nan 0.000 0.462 67 I N -0.237 120.225 120.570 -0.181 0.000 2.947 67 I HA 0.730 4.933 4.170 0.054 0.000 0.301 67 I C -0.352 175.667 176.117 -0.163 0.000 1.453 67 I CA 0.117 61.368 61.300 -0.082 0.000 0.984 67 I CB 2.282 40.309 38.000 0.045 0.000 1.333 67 I HN 1.398 nan 8.210 nan 0.000 0.475 68 G N 6.324 115.098 108.800 -0.044 0.000 2.814 68 G HA2 0.542 4.535 3.960 0.054 0.000 0.300 68 G HA3 0.542 4.535 3.960 0.054 0.000 0.300 68 G C -0.928 174.064 174.900 0.153 0.000 1.406 68 G CA -0.501 44.626 45.100 0.045 0.000 1.041 68 G HN 0.619 nan 8.290 nan 0.000 0.532 69 L N 2.303 123.574 121.223 0.080 0.000 2.525 69 L HA 0.133 4.505 4.340 0.054 0.000 0.278 69 L C 0.681 177.632 176.870 0.136 0.000 1.218 69 L CA -0.222 54.704 54.840 0.144 0.000 0.878 69 L CB 0.423 42.517 42.059 0.058 0.000 1.127 69 L HN 0.231 nan 8.230 nan 0.000 0.492 70 K N 1.204 121.674 120.400 0.117 0.000 2.138 70 K HA 0.072 4.425 4.320 0.054 0.000 0.251 70 K C 1.088 177.668 176.600 -0.033 0.000 1.015 70 K CA -0.100 56.175 56.287 -0.021 0.000 0.917 70 K CB 1.135 33.528 32.500 -0.178 0.000 1.021 70 K HN 0.576 nan 8.250 nan 0.000 0.485 71 S N 1.260 116.929 115.700 -0.052 0.000 2.387 71 S HA -0.160 4.343 4.470 0.054 0.000 0.230 71 S C 1.297 175.877 174.600 -0.033 0.000 1.035 71 S CA 1.823 60.016 58.200 -0.012 0.000 1.014 71 S CB -0.041 63.149 63.200 -0.017 0.000 0.836 71 S HN 0.601 nan 8.310 nan 0.000 0.466 72 E N -0.494 119.595 120.200 -0.186 0.000 2.478 72 E HA -0.130 4.253 4.350 0.054 0.000 0.198 72 E C 0.405 176.947 176.600 -0.096 0.000 1.046 72 E CA 0.841 57.110 56.400 -0.219 0.000 0.870 72 E CB -0.444 29.008 29.700 -0.414 0.000 0.818 72 E HN 0.865 nan 8.360 nan 0.000 0.527 73 Y N 0.882 121.213 120.300 0.053 0.000 2.660 73 Y HA 0.175 4.743 4.550 0.029 0.000 0.254 73 Y C 0.324 176.376 175.900 0.253 0.000 1.176 73 Y CA -1.097 57.083 58.100 0.135 0.000 1.195 73 Y CB 0.624 39.124 38.460 0.067 0.000 1.190 73 Y HN -0.112 nan 8.280 nan 0.000 0.535 74 D N 0.756 121.347 120.400 0.318 0.000 2.426 74 D HA -0.097 4.576 4.640 0.054 0.000 0.261 74 D C 0.732 177.288 176.300 0.427 0.000 1.245 74 D CA 0.477 54.661 54.000 0.306 0.000 0.917 74 D CB 0.231 41.167 40.800 0.228 0.000 1.123 74 D HN 0.116 nan 8.370 nan 0.000 0.508 75 F N 2.613 122.665 119.950 0.170 0.000 2.333 75 F HA -0.071 4.486 4.527 0.050 0.000 0.300 75 F C 2.324 178.224 175.800 0.167 0.000 1.083 75 F CA 0.907 59.015 58.000 0.179 0.000 1.395 75 F CB -0.508 38.625 39.000 0.222 0.000 1.056 75 F HN 0.535 nan 8.300 nan 0.000 0.529 76 A N -1.438 121.596 122.820 0.356 0.000 2.308 76 A HA 0.147 4.499 4.320 0.054 0.000 0.217 76 A C 1.264 179.003 177.584 0.258 0.000 1.216 76 A CA 0.166 52.376 52.037 0.288 0.000 0.864 76 A CB -0.501 18.677 19.000 0.297 0.000 0.902 76 A HN 0.105 nan 8.150 nan 0.000 0.499 77 S N 1.248 117.092 115.700 0.240 0.000 2.560 77 S HA 0.194 4.697 4.470 0.054 0.000 0.284 77 S C -1.008 173.633 174.600 0.068 0.000 1.327 77 S CA -0.748 57.567 58.200 0.191 0.000 1.055 77 S CB 0.732 64.037 63.200 0.175 0.000 0.868 77 S HN 0.318 nan 8.310 nan 0.000 0.506 78 P HA 0.004 nan 4.420 nan 0.000 0.233 78 P C -0.061 177.237 177.300 -0.003 0.000 1.167 78 P CA 0.350 63.418 63.100 -0.053 0.000 0.770 78 P CB -0.079 31.570 31.700 -0.085 0.000 0.837 79 D N 1.078 121.499 120.400 0.035 0.000 2.352 79 D HA 0.014 4.687 4.640 0.054 0.000 0.245 79 D C 1.292 177.614 176.300 0.037 0.000 1.224 79 D CA -0.211 53.812 54.000 0.037 0.000 0.879 79 D CB 0.689 41.521 40.800 0.053 0.000 1.057 79 D HN -0.246 nan 8.370 nan 0.000 0.491 80 K N 2.123 122.535 120.400 0.020 0.000 2.113 80 K HA -0.161 4.192 4.320 0.054 0.000 0.208 80 K C 1.696 178.313 176.600 0.027 0.000 1.047 80 K CA 1.284 57.580 56.287 0.014 0.000 0.928 80 K CB -0.192 32.310 32.500 0.003 0.000 0.716 80 K HN 0.544 nan 8.250 nan 0.000 0.446 81 S N -0.221 115.501 115.700 0.036 0.000 2.399 81 S HA -0.086 4.417 4.470 0.054 0.000 0.231 81 S C 2.135 176.780 174.600 0.075 0.000 1.022 81 S CA 1.278 59.507 58.200 0.048 0.000 0.983 81 S CB -0.449 62.777 63.200 0.043 0.000 0.803 81 S HN 0.044 nan 8.310 nan 0.000 0.480 82 V N 2.276 122.241 119.914 0.084 0.000 2.379 82 V HA -0.052 4.101 4.120 0.054 0.000 0.245 82 V C 2.917 179.105 176.094 0.158 0.000 1.044 82 V CA 1.712 64.088 62.300 0.126 0.000 1.036 82 V CB -0.734 31.162 31.823 0.120 0.000 0.664 82 V HN 0.460 nan 8.190 nan 0.000 0.453 83 R N 0.152 120.715 120.500 0.104 0.000 2.081 83 R HA -0.152 4.220 4.340 0.054 0.000 0.235 83 R C 2.061 178.367 176.300 0.010 0.000 1.131 83 R CA 1.732 57.865 56.100 0.055 0.000 0.960 83 R CB -0.515 29.779 30.300 -0.009 0.000 0.856 83 R HN 0.487 nan 8.270 nan 0.000 0.436 84 D N 0.830 121.244 120.400 0.023 0.000 2.097 84 D HA -0.128 4.545 4.640 0.054 0.000 0.195 84 D C 1.861 178.201 176.300 0.066 0.000 0.989 84 D CA 1.599 55.610 54.000 0.017 0.000 0.827 84 D CB -0.316 40.498 40.800 0.023 0.000 0.966 84 D HN 0.226 nan 8.370 nan 0.000 0.456 85 A N 0.658 123.555 122.820 0.129 0.000 1.902 85 A HA -0.047 4.305 4.320 0.054 0.000 0.217 85 A C 2.380 180.087 177.584 0.204 0.000 1.181 85 A CA 2.203 54.359 52.037 0.198 0.000 0.623 85 A CB -1.120 18.052 19.000 0.287 0.000 0.818 85 A HN 0.314 nan 8.150 nan 0.000 0.443 86 G N -0.529 108.451 108.800 0.300 0.000 2.402 86 G HA2 -0.191 3.801 3.960 0.054 0.000 0.216 86 G HA3 -0.191 3.801 3.960 0.054 0.000 0.216 86 G C 1.776 176.916 174.900 0.400 0.000 1.162 86 G CA 2.124 47.460 45.100 0.393 0.000 0.777 86 G HN 0.677 nan 8.290 nan 0.000 0.539 87 T N -0.653 113.990 114.554 0.148 0.000 2.746 87 T HA -0.063 4.319 4.350 0.054 0.000 0.267 87 T C 2.009 176.765 174.700 0.093 0.000 1.039 87 T CA 1.564 63.694 62.100 0.049 0.000 1.142 87 T CB -0.204 68.556 68.868 -0.180 0.000 0.866 87 T HN 0.181 nan 8.240 nan 0.000 0.444 88 E N 0.546 120.780 120.200 0.057 0.000 2.077 88 E HA -0.106 4.277 4.350 0.054 0.000 0.193 88 E C 1.825 178.440 176.600 0.025 0.000 0.989 88 E CA 1.264 57.687 56.400 0.038 0.000 0.800 88 E CB -0.575 29.153 29.700 0.046 0.000 0.746 88 E HN 0.804 nan 8.360 nan 0.000 0.452 89 Y N 1.190 121.390 120.300 -0.166 0.000 2.165 89 Y HA -0.238 4.345 4.550 0.054 0.000 0.286 89 Y C 2.282 178.059 175.900 -0.205 0.000 1.155 89 Y CA 1.340 59.252 58.100 -0.315 0.000 1.164 89 Y CB -0.083 37.872 38.460 -0.842 0.000 0.978 89 Y HN -0.186 nan 8.280 nan 0.000 0.513 90 V N 0.957 120.831 119.914 -0.066 0.000 2.490 90 V HA -0.298 3.855 4.120 0.054 0.000 0.250 90 V C 2.152 178.148 176.094 -0.164 0.000 1.061 90 V CA 2.167 64.420 62.300 -0.077 0.000 1.064 90 V CB -0.541 31.502 31.823 0.366 0.000 0.670 90 V HN 0.382 nan 8.190 nan 0.000 0.461 91 K N -0.394 119.964 120.400 -0.070 0.000 2.097 91 K HA -0.120 4.232 4.320 0.054 0.000 0.206 91 K C 2.388 178.921 176.600 -0.112 0.000 1.049 91 K CA 0.935 57.184 56.287 -0.064 0.000 0.933 91 K CB -0.177 32.307 32.500 -0.027 0.000 0.717 91 K HN 0.293 nan 8.250 nan 0.000 0.442 92 R N 0.875 121.269 120.500 -0.177 0.000 2.115 92 R HA -0.025 4.348 4.340 0.054 0.000 0.230 92 R C 2.244 178.370 176.300 -0.290 0.000 1.111 92 R CA 0.940 56.941 56.100 -0.165 0.000 0.976 92 R CB -0.601 29.606 30.300 -0.154 0.000 0.870 92 R HN 0.266 nan 8.270 nan 0.000 0.445 93 L N 0.377 121.279 121.223 -0.535 0.000 2.156 93 L HA -0.073 4.299 4.340 0.054 0.000 0.208 93 L C 2.347 178.930 176.870 -0.478 0.000 1.095 93 L CA 0.830 55.334 54.840 -0.559 0.000 0.770 93 L CB -0.417 41.233 42.059 -0.681 0.000 0.914 93 L HN 0.097 nan 8.230 nan 0.000 0.439 94 L N -0.491 120.462 121.223 -0.451 0.000 2.201 94 L HA -0.185 4.187 4.340 0.054 0.000 0.212 94 L C 2.077 178.919 176.870 -0.046 0.000 1.105 94 L CA 0.765 55.438 54.840 -0.280 0.000 0.775 94 L CB -0.495 41.512 42.059 -0.087 0.000 0.913 94 L HN 0.253 nan 8.230 nan 0.000 0.440 95 D N 0.008 120.413 120.400 0.009 0.000 2.144 95 D HA -0.170 4.503 4.640 0.054 0.000 0.200 95 D C 1.762 178.044 176.300 -0.031 0.000 0.978 95 D CA 1.069 55.100 54.000 0.052 0.000 0.833 95 D CB -0.105 40.747 40.800 0.088 0.000 0.961 95 D HN 0.247 nan 8.370 nan 0.000 0.470 96 D N -0.184 120.197 120.400 -0.031 0.000 2.117 96 D HA -0.097 4.576 4.640 0.054 0.000 0.197 96 D C 2.221 178.482 176.300 -0.064 0.000 0.987 96 D CA 0.538 54.546 54.000 0.013 0.000 0.829 96 D CB -0.469 40.395 40.800 0.107 0.000 0.961 96 D HN 0.202 nan 8.370 nan 0.000 0.460 97 C N 0.183 119.406 119.300 -0.129 0.000 2.413 97 C HA -0.156 4.337 4.460 0.054 0.000 0.276 97 C C 2.578 177.473 174.990 -0.159 0.000 1.248 97 C CA 0.620 59.556 59.018 -0.137 0.000 1.742 97 C CB -1.198 26.458 27.740 -0.140 0.000 2.017 97 C HN 0.452 nan 8.230 nan 0.000 0.481 98 H N 0.544 119.382 119.070 -0.386 0.000 2.353 98 H HA -0.103 4.486 4.556 0.054 0.000 0.300 98 H C 2.023 177.170 175.328 -0.302 0.000 1.090 98 H CA 1.815 57.537 56.048 -0.543 0.000 1.327 98 H CB -0.515 28.533 29.762 -1.191 0.000 1.383 98 H HN 0.443 nan 8.280 nan 0.000 0.508 99 L N -0.287 120.778 121.223 -0.264 0.000 2.079 99 L HA -0.135 4.238 4.340 0.054 0.000 0.210 99 L C 1.661 178.420 176.870 -0.186 0.000 1.081 99 L CA 1.417 56.126 54.840 -0.217 0.000 0.752 99 L CB -0.149 41.861 42.059 -0.081 0.000 0.896 99 L HN 0.331 nan 8.230 nan 0.000 0.433 100 L N -0.305 120.829 121.223 -0.149 0.000 2.554 100 L HA 0.164 4.537 4.340 0.054 0.000 0.226 100 L C 1.461 178.251 176.870 -0.133 0.000 1.137 100 L CA 0.515 55.280 54.840 -0.125 0.000 0.863 100 L CB -0.500 41.478 42.059 -0.136 0.000 0.985 100 L HN 0.530 nan 8.230 nan 0.000 0.451 101 G N 0.717 109.413 108.800 -0.174 0.000 2.198 101 G HA2 -0.297 3.696 3.960 0.054 0.000 0.260 101 G HA3 -0.297 3.696 3.960 0.054 0.000 0.260 101 G C 0.400 175.251 174.900 -0.081 0.000 1.025 101 G CA 0.142 45.161 45.100 -0.136 0.000 0.769 101 G HN 0.509 nan 8.290 nan 0.000 0.507 102 A N 0.550 123.319 122.820 -0.084 0.000 2.488 102 A HA 0.627 4.980 4.320 0.054 0.000 0.249 102 A C 0.020 177.595 177.584 -0.016 0.000 1.083 102 A CA -0.319 51.685 52.037 -0.055 0.000 0.768 102 A CB 0.633 19.591 19.000 -0.069 0.000 1.017 102 A HN 0.225 nan 8.150 nan 0.000 0.496 103 P HA 0.106 nan 4.420 nan 0.000 0.240 103 P C -0.170 177.153 177.300 0.039 0.000 1.190 103 P CA 0.574 63.689 63.100 0.025 0.000 0.781 103 P CB 0.234 31.947 31.700 0.022 0.000 0.931 104 V N 0.468 120.390 119.914 0.014 0.000 2.888 104 V HA 0.387 4.540 4.120 0.054 0.000 0.309 104 V C -1.288 174.828 176.094 0.037 0.000 1.114 104 V CA -0.695 61.612 62.300 0.011 0.000 0.940 104 V CB 2.586 34.359 31.823 -0.083 0.000 1.021 104 V HN -0.119 nan 8.190 nan 0.000 0.426 105 F N 4.171 124.036 119.950 -0.143 0.000 2.434 105 F HA 0.873 5.432 4.527 0.053 0.000 0.355 105 F C 0.073 175.719 175.800 -0.257 0.000 1.115 105 F CA -0.585 57.288 58.000 -0.213 0.000 1.010 105 F CB 0.797 39.643 39.000 -0.257 0.000 1.234 105 F HN 0.691 nan 8.300 nan 0.000 0.439 106 A N 3.429 125.952 122.820 -0.495 0.000 2.468 106 A HA 1.001 5.354 4.320 0.054 0.000 0.270 106 A C 0.463 177.751 177.584 -0.492 0.000 1.217 106 A CA -0.287 51.482 52.037 -0.447 0.000 0.908 106 A CB 0.501 19.366 19.000 -0.224 0.000 1.423 106 A HN 1.925 nan 8.150 nan 0.000 0.459 107 G N -1.927 106.682 108.800 -0.318 0.000 2.508 107 G HA2 0.048 4.041 3.960 0.054 0.000 0.220 107 G HA3 0.048 4.041 3.960 0.054 0.000 0.220 107 G C -0.628 174.077 174.900 -0.325 0.000 1.287 107 G CA -0.229 44.683 45.100 -0.314 0.000 0.916 107 G HN 1.166 nan 8.290 nan 0.000 0.574 108 L N 2.633 123.615 121.223 -0.401 0.000 2.399 108 L HA 0.293 4.666 4.340 0.054 0.000 0.257 108 L C 2.231 178.849 176.870 -0.421 0.000 1.236 108 L CA 1.438 56.012 54.840 -0.443 0.000 1.144 108 L CB -0.915 40.882 42.059 -0.436 0.000 1.379 108 L HN 0.939 nan 8.230 nan 0.000 0.414 109 T N -2.864 111.494 114.554 -0.327 0.000 3.129 109 T HA 0.000 4.383 4.350 0.054 0.000 0.251 109 T C 0.903 175.495 174.700 -0.180 0.000 1.117 109 T CA 0.037 61.928 62.100 -0.348 0.000 1.034 109 T CB -0.313 68.188 68.868 -0.613 0.000 0.968 109 T HN 0.356 nan 8.240 nan 0.000 0.526 110 F N 0.386 120.134 119.950 -0.336 0.000 2.772 110 F HA 0.666 5.226 4.527 0.055 0.000 0.316 110 F C 0.090 175.798 175.800 -0.154 0.000 1.114 110 F CA -2.153 55.700 58.000 -0.245 0.000 1.191 110 F CB -0.423 38.502 39.000 -0.125 0.000 1.065 110 F HN 0.427 nan 8.300 nan 0.000 0.534 111 C N -0.663 118.238 119.300 -0.665 0.000 3.259 111 C HA 0.869 5.362 4.460 0.054 0.000 0.344 111 C C -0.207 174.637 174.990 -0.243 0.000 1.401 111 C CA -1.008 57.772 59.018 -0.396 0.000 1.219 111 C CB 0.904 28.280 27.740 -0.606 0.000 1.521 111 C HN 0.671 nan 8.230 nan 0.000 0.455 112 A N 0.023 122.810 122.820 -0.056 0.000 2.363 112 A HA 0.690 5.043 4.320 0.054 0.000 0.270 112 A C -1.115 176.537 177.584 0.112 0.000 1.121 112 A CA 0.065 52.131 52.037 0.050 0.000 0.800 112 A CB 0.249 19.308 19.000 0.098 0.000 1.052 112 A HN 1.586 nan 8.150 nan 0.000 0.493 113 W N 4.333 125.589 121.300 -0.074 0.000 2.781 113 W HA 0.640 5.331 4.660 0.051 0.000 0.333 113 W C -2.898 173.616 176.519 -0.009 0.000 1.047 113 W CA -1.867 55.446 57.345 -0.053 0.000 1.236 113 W CB 1.564 30.967 29.460 -0.095 0.000 1.394 113 W HN 0.491 nan 8.180 nan 0.000 0.466 114 P HA 0.430 nan 4.420 nan 0.000 0.281 114 P C -1.623 175.612 177.300 -0.108 0.000 1.264 114 P CA -0.469 62.313 63.100 -0.530 0.000 0.824 114 P CB 1.580 32.911 31.700 -0.616 0.000 1.092 115 Q N -0.014 119.816 119.800 0.051 0.000 2.438 115 Q HA 0.463 4.835 4.340 0.054 0.000 0.272 115 Q C -1.689 174.408 176.000 0.163 0.000 0.994 115 Q CA -0.439 55.440 55.803 0.127 0.000 0.887 115 Q CB 1.372 30.252 28.738 0.237 0.000 1.432 115 Q HN 0.377 nan 8.270 nan 0.000 0.392 116 S N 3.142 118.814 115.700 -0.046 0.000 2.578 116 S HA 0.674 5.177 4.470 0.054 0.000 0.301 116 S C -2.546 171.617 174.600 -0.727 0.000 1.091 116 S CA -1.056 56.969 58.200 -0.291 0.000 1.032 116 S CB 1.615 64.705 63.200 -0.183 0.000 1.064 116 S HN 0.506 nan 8.310 nan 0.000 0.508 117 P HA 0.263 nan 4.420 nan 0.000 0.271 117 P C -2.571 174.269 177.300 -0.768 0.000 1.233 117 P CA -0.917 61.166 63.100 -1.695 0.000 0.789 117 P CB -0.479 30.294 31.700 -1.544 0.000 0.951 118 P HA 0.174 nan 4.420 nan 0.000 0.275 118 P C 0.929 178.097 177.300 -0.219 0.000 1.228 118 P CA -0.169 62.772 63.100 -0.266 0.000 0.786 118 P CB 0.371 32.002 31.700 -0.115 0.000 0.927 119 L N 1.363 122.504 121.223 -0.136 0.000 2.051 119 L HA -0.249 4.123 4.340 0.054 0.000 0.214 119 L C 1.541 178.364 176.870 -0.079 0.000 1.076 119 L CA 1.927 56.706 54.840 -0.102 0.000 0.758 119 L CB -0.722 41.299 42.059 -0.064 0.000 0.890 119 L HN 0.519 nan 8.230 nan 0.000 0.433 120 D N -1.653 118.718 120.400 -0.049 0.000 2.328 120 D HA -0.078 4.594 4.640 0.054 0.000 0.226 120 D C 1.024 177.319 176.300 -0.008 0.000 1.066 120 D CA 0.004 53.994 54.000 -0.017 0.000 0.861 120 D CB -0.167 40.641 40.800 0.012 0.000 0.912 120 D HN 0.076 nan 8.370 nan 0.000 0.521 121 M N 1.208 120.771 119.600 -0.063 0.000 2.356 121 M HA 0.040 4.552 4.480 0.054 0.000 0.348 121 M C 0.220 176.505 176.300 -0.026 0.000 1.595 121 M CA 0.577 55.841 55.300 -0.061 0.000 1.095 121 M CB 0.469 32.894 32.600 -0.292 0.000 1.963 121 M HN -0.061 nan 8.290 nan 0.000 0.459 122 K N 2.030 122.457 120.400 0.045 0.000 2.424 122 K HA 0.119 4.472 4.320 0.054 0.000 0.198 122 K C -0.380 176.266 176.600 0.077 0.000 1.190 122 K CA 0.079 56.392 56.287 0.043 0.000 0.935 122 K CB 0.734 33.259 32.500 0.043 0.000 1.087 122 K HN 0.523 nan 8.250 nan 0.000 0.524 123 D N 1.173 121.652 120.400 0.131 0.000 2.620 123 D HA 0.070 4.743 4.640 0.054 0.000 0.252 123 D C 0.034 176.496 176.300 0.270 0.000 1.207 123 D CA -0.344 53.751 54.000 0.158 0.000 0.884 123 D CB 1.378 42.255 40.800 0.129 0.000 1.262 123 D HN 0.038 nan 8.370 nan 0.000 0.552 124 K N 3.041 123.607 120.400 0.276 0.000 2.426 124 K HA 0.006 4.359 4.320 0.054 0.000 0.193 124 K C 1.543 178.341 176.600 0.329 0.000 1.028 124 K CA -0.108 56.421 56.287 0.404 0.000 1.047 124 K CB 0.424 33.160 32.500 0.393 0.000 0.821 124 K HN 0.041 nan 8.250 nan 0.000 0.513 125 R N 2.296 122.924 120.500 0.213 0.000 2.103 125 R HA -0.064 4.308 4.340 0.054 0.000 0.242 125 R C -0.998 175.379 176.300 0.128 0.000 1.142 125 R CA 1.339 57.520 56.100 0.136 0.000 0.960 125 R CB -1.473 28.878 30.300 0.086 0.000 0.858 125 R HN 0.239 nan 8.270 nan 0.000 0.439 126 P HA -0.094 nan 4.420 nan 0.000 0.217 126 P C 0.689 177.996 177.300 0.011 0.000 1.150 126 P CA 1.273 64.395 63.100 0.037 0.000 0.832 126 P CB -0.170 31.522 31.700 -0.014 0.000 0.787 127 Y N -1.081 119.276 120.300 0.095 0.000 2.200 127 Y HA -0.135 4.447 4.550 0.053 0.000 0.290 127 Y C 2.367 178.291 175.900 0.041 0.000 1.137 127 Y CA 0.876 59.026 58.100 0.084 0.000 1.163 127 Y CB -1.392 37.129 38.460 0.102 0.000 0.988 127 Y HN -0.255 nan 8.280 nan 0.000 0.518 128 V N 0.016 120.041 119.914 0.185 0.000 2.343 128 V HA -0.266 3.886 4.120 0.054 0.000 0.247 128 V C 1.744 177.846 176.094 0.015 0.000 1.051 128 V CA 2.058 64.442 62.300 0.140 0.000 1.036 128 V CB -0.504 31.381 31.823 0.102 0.000 0.654 128 V HN 0.348 nan 8.190 nan 0.000 0.451 129 D N -0.173 120.219 120.400 -0.013 0.000 2.117 129 D HA -0.114 4.559 4.640 0.054 0.000 0.198 129 D C 2.438 178.703 176.300 -0.058 0.000 0.982 129 D CA 1.075 55.028 54.000 -0.078 0.000 0.828 129 D CB -0.228 40.539 40.800 -0.054 0.000 0.967 129 D HN 0.359 nan 8.370 nan 0.000 0.464 130 R N 0.500 120.997 120.500 -0.005 0.000 2.075 130 R HA -0.008 4.365 4.340 0.054 0.000 0.232 130 R C 2.253 178.601 176.300 0.079 0.000 1.126 130 R CA 1.139 57.246 56.100 0.011 0.000 0.963 130 R CB -0.229 30.074 30.300 0.004 0.000 0.858 130 R HN 0.089 nan 8.270 nan 0.000 0.435 131 A N 1.442 124.377 122.820 0.193 0.000 1.902 131 A HA -0.138 4.214 4.320 0.054 0.000 0.217 131 A C 2.111 179.914 177.584 0.365 0.000 1.181 131 A CA 1.093 53.385 52.037 0.424 0.000 0.623 131 A CB -0.403 18.997 19.000 0.666 0.000 0.818 131 A HN 0.119 nan 8.150 nan 0.000 0.443 132 I N -0.051 120.490 120.570 -0.048 0.000 2.179 132 I HA -0.190 4.013 4.170 0.054 0.000 0.242 132 I C 2.361 178.415 176.117 -0.105 0.000 1.088 132 I CA 1.428 62.527 61.300 -0.335 0.000 1.357 132 I CB -1.056 36.590 38.000 -0.590 0.000 1.051 132 I HN 0.357 nan 8.210 nan 0.000 0.409 133 E N 0.696 120.846 120.200 -0.084 0.000 2.106 133 E HA -0.119 4.264 4.350 0.054 0.000 0.192 133 E C 2.370 178.917 176.600 -0.089 0.000 0.984 133 E CA 0.958 57.309 56.400 -0.081 0.000 0.806 133 E CB -0.156 29.498 29.700 -0.077 0.000 0.750 133 E HN 0.365 nan 8.360 nan 0.000 0.458 134 S N 0.467 116.112 115.700 -0.092 0.000 2.368 134 S HA -0.100 4.403 4.470 0.054 0.000 0.225 134 S C 2.240 176.701 174.600 -0.230 0.000 1.030 134 S CA 0.989 59.002 58.200 -0.313 0.000 0.999 134 S CB -0.160 62.688 63.200 -0.587 0.000 0.844 134 S HN 0.060 nan 8.310 nan 0.000 0.459 135 V N 1.895 121.876 119.914 0.112 0.000 2.358 135 V HA -0.141 4.011 4.120 0.054 0.000 0.246 135 V C 2.354 178.417 176.094 -0.052 0.000 1.047 135 V CA 1.574 63.971 62.300 0.161 0.000 1.035 135 V CB -0.609 31.364 31.823 0.250 0.000 0.658 135 V HN 0.365 nan 8.190 nan 0.000 0.452 136 R N -0.269 120.197 120.500 -0.056 0.000 2.152 136 R HA -0.089 4.284 4.340 0.054 0.000 0.232 136 R C 2.393 178.641 176.300 -0.087 0.000 1.117 136 R CA 1.081 57.132 56.100 -0.081 0.000 0.981 136 R CB -0.251 30.001 30.300 -0.079 0.000 0.870 136 R HN 0.485 nan 8.270 nan 0.000 0.451 137 R N 0.008 120.449 120.500 -0.099 0.000 2.236 137 R HA -0.036 4.337 4.340 0.054 0.000 0.208 137 R C 1.844 178.096 176.300 -0.079 0.000 1.036 137 R CA 1.123 57.163 56.100 -0.099 0.000 1.001 137 R CB 0.354 30.575 30.300 -0.132 0.000 0.896 137 R HN 0.212 nan 8.270 nan 0.000 0.464 138 V N -3.637 116.240 119.914 -0.062 0.000 3.562 138 V HA 0.133 4.286 4.120 0.054 0.000 0.270 138 V C 1.599 177.672 176.094 -0.035 0.000 1.418 138 V CA -0.031 62.262 62.300 -0.011 0.000 1.033 138 V CB 0.035 31.930 31.823 0.121 0.000 0.820 138 V HN -0.024 nan 8.190 nan 0.000 0.441 139 I N 1.771 122.271 120.570 -0.117 0.000 2.399 139 I HA -0.188 4.015 4.170 0.054 0.000 0.254 139 I C 2.384 178.465 176.117 -0.061 0.000 1.146 139 I CA 2.219 63.433 61.300 -0.144 0.000 1.412 139 I CB -0.309 37.584 38.000 -0.178 0.000 1.076 139 I HN 0.423 nan 8.210 nan 0.000 0.432 140 K N -0.365 119.993 120.400 -0.069 0.000 2.283 140 K HA -0.105 4.248 4.320 0.054 0.000 0.202 140 K C 1.911 178.445 176.600 -0.111 0.000 1.048 140 K CA 1.259 57.501 56.287 -0.075 0.000 0.948 140 K CB 0.066 32.518 32.500 -0.079 0.000 0.742 140 K HN 0.270 nan 8.250 nan 0.000 0.458 141 V N 1.193 121.035 119.914 -0.120 0.000 2.358 141 V HA -0.214 3.939 4.120 0.054 0.000 0.246 141 V C 2.423 178.403 176.094 -0.191 0.000 1.047 141 V CA 1.921 64.079 62.300 -0.236 0.000 1.035 141 V CB -0.552 31.167 31.823 -0.173 0.000 0.658 141 V HN 0.480 nan 8.190 nan 0.000 0.452 142 A N -0.253 122.578 122.820 0.020 0.000 1.902 142 A HA -0.235 4.117 4.320 0.054 0.000 0.217 142 A C 2.151 179.794 177.584 0.099 0.000 1.181 142 A CA 1.849 53.976 52.037 0.150 0.000 0.623 142 A CB -0.461 18.712 19.000 0.288 0.000 0.818 142 A HN 0.623 nan 8.150 nan 0.000 0.443 143 E N 0.003 120.224 120.200 0.036 0.000 2.038 143 E HA -0.212 4.171 4.350 0.054 0.000 0.195 143 E C 1.486 178.088 176.600 0.004 0.000 1.000 143 E CA 1.335 57.749 56.400 0.023 0.000 0.803 143 E CB -0.263 29.433 29.700 -0.006 0.000 0.750 143 E HN 0.525 nan 8.360 nan 0.000 0.448 144 D N -0.209 120.147 120.400 -0.074 0.000 2.178 144 D HA -0.139 4.534 4.640 0.054 0.000 0.201 144 D C 1.506 177.793 176.300 -0.022 0.000 0.980 144 D CA 1.078 55.016 54.000 -0.103 0.000 0.842 144 D CB -0.189 40.473 40.800 -0.230 0.000 0.948 144 D HN 0.369 nan 8.370 nan 0.000 0.472 145 Y N -0.097 120.171 120.300 -0.053 0.000 2.544 145 Y HA 0.128 4.709 4.550 0.052 0.000 0.286 145 Y C 1.601 177.522 175.900 0.035 0.000 1.141 145 Y CA -0.039 58.030 58.100 -0.052 0.000 1.299 145 Y CB 0.590 39.012 38.460 -0.062 0.000 1.030 145 Y HN 0.006 nan 8.280 nan 0.000 0.543 146 G N 1.454 110.364 108.800 0.183 0.000 2.198 146 G HA2 -0.250 3.743 3.960 0.054 0.000 0.257 146 G HA3 -0.250 3.743 3.960 0.054 0.000 0.257 146 G C -0.423 174.560 174.900 0.138 0.000 1.042 146 G CA -0.091 45.089 45.100 0.133 0.000 0.791 146 G HN 0.125 nan 8.290 nan 0.000 0.502 147 I N 0.289 120.960 120.570 0.169 0.000 2.460 147 I HA 0.502 4.705 4.170 0.054 0.000 0.298 147 I C 0.947 177.171 176.117 0.178 0.000 0.989 147 I CA -2.234 59.163 61.300 0.161 0.000 1.173 147 I CB 1.528 39.637 38.000 0.181 0.000 1.338 147 I HN 0.023 nan 8.210 nan 0.000 0.456 148 I N 5.210 125.875 120.570 0.158 0.000 2.416 148 I HA 0.055 4.257 4.170 0.054 0.000 0.288 148 I C -0.771 175.484 176.117 0.231 0.000 1.051 148 I CA -0.409 60.997 61.300 0.176 0.000 1.375 148 I CB 0.481 38.561 38.000 0.134 0.000 1.407 148 I HN 0.402 nan 8.210 nan 0.000 0.516 149 Y N 6.963 127.347 120.300 0.140 0.000 2.504 149 Y HA 0.585 5.166 4.550 0.052 0.000 0.339 149 Y C 0.208 176.150 175.900 0.070 0.000 0.974 149 Y CA -0.800 57.402 58.100 0.169 0.000 1.232 149 Y CB 0.669 39.248 38.460 0.198 0.000 1.108 149 Y HN 0.600 nan 8.280 nan 0.000 0.509 150 A N 6.325 129.168 122.820 0.038 0.000 2.310 150 A HA 0.678 5.030 4.320 0.054 0.000 0.299 150 A C -1.205 176.347 177.584 -0.055 0.000 1.147 150 A CA -0.718 51.326 52.037 0.013 0.000 0.818 150 A CB 0.456 19.454 19.000 -0.003 0.000 1.096 150 A HN 0.791 nan 8.150 nan 0.000 0.495 151 L N 2.229 123.408 121.223 -0.073 0.000 2.295 151 L HA 0.376 4.749 4.340 0.054 0.000 0.281 151 L C 0.326 177.123 176.870 -0.122 0.000 1.018 151 L CA -0.254 54.477 54.840 -0.182 0.000 0.841 151 L CB 1.163 42.854 42.059 -0.614 0.000 1.218 151 L HN 0.881 nan 8.230 nan 0.000 0.424 152 E N 2.572 122.764 120.200 -0.015 0.000 2.338 152 E HA 0.295 4.677 4.350 0.054 0.000 0.272 152 E C -1.013 175.559 176.600 -0.047 0.000 1.029 152 E CA -0.616 55.733 56.400 -0.084 0.000 0.872 152 E CB 1.479 31.081 29.700 -0.163 0.000 1.015 152 E HN 0.309 nan 8.360 nan 0.000 0.417 153 V N 6.354 126.205 119.914 -0.106 0.000 2.348 153 V HA 0.214 4.367 4.120 0.054 0.000 0.270 153 V C 0.195 176.166 176.094 -0.206 0.000 1.037 153 V CA -0.431 61.804 62.300 -0.108 0.000 0.872 153 V CB 0.591 32.356 31.823 -0.095 0.000 1.002 153 V HN 0.543 nan 8.190 nan 0.000 0.464 154 V N 2.659 122.394 119.914 -0.298 0.000 3.103 154 V HA 0.727 4.879 4.120 0.054 0.000 0.318 154 V C 0.021 175.942 176.094 -0.288 0.000 1.114 154 V CA -1.195 60.707 62.300 -0.664 0.000 1.020 154 V CB 1.923 33.323 31.823 -0.705 0.000 1.085 154 V HN 0.870 nan 8.190 nan 0.000 0.446 155 N N 1.382 119.989 118.700 -0.154 0.000 2.326 155 N HA 0.126 4.899 4.740 0.054 0.000 0.239 155 N C 1.036 176.522 175.510 -0.040 0.000 1.301 155 N CA 0.119 53.168 53.050 -0.002 0.000 0.909 155 N CB 0.185 38.755 38.487 0.139 0.000 1.156 155 N HN 0.863 nan 8.380 nan 0.000 0.462 156 R N -0.826 119.558 120.500 -0.193 0.000 2.159 156 R HA -0.134 4.239 4.340 0.054 0.000 0.237 156 R C 0.594 176.711 176.300 -0.305 0.000 1.131 156 R CA 1.467 57.383 56.100 -0.306 0.000 0.982 156 R CB -0.768 29.220 30.300 -0.521 0.000 0.868 156 R HN 0.547 nan 8.270 nan 0.000 0.453 157 F N 1.167 121.170 119.950 0.089 0.000 2.664 157 F HA 0.182 4.742 4.527 0.054 0.000 0.296 157 F C 1.796 177.660 175.800 0.106 0.000 1.125 157 F CA 0.503 58.557 58.000 0.090 0.000 1.444 157 F CB 0.125 39.184 39.000 0.099 0.000 1.114 157 F HN 0.045 nan 8.300 nan 0.000 0.576 158 E N -1.399 118.970 120.200 0.282 0.000 2.389 158 E HA 0.083 4.466 4.350 0.054 0.000 0.199 158 E C 0.763 177.516 176.600 0.255 0.000 0.978 158 E CA 0.231 56.795 56.400 0.273 0.000 0.912 158 E CB 0.585 30.556 29.700 0.451 0.000 0.907 158 E HN 0.109 nan 8.360 nan 0.000 0.494 159 Q N -1.333 118.592 119.800 0.209 0.000 2.738 159 Q HA 0.141 4.514 4.340 0.054 0.000 0.301 159 Q C -1.191 174.968 176.000 0.266 0.000 0.901 159 Q CA -0.491 55.448 55.803 0.226 0.000 0.756 159 Q CB 1.230 30.001 28.738 0.056 0.000 1.463 159 Q HN 0.271 nan 8.270 nan 0.000 0.432 160 W N 0.334 121.614 121.300 -0.033 0.000 2.199 160 W HA 0.229 4.920 4.660 0.051 0.000 0.264 160 W C 0.409 176.930 176.519 0.003 0.000 0.923 160 W CA 0.023 57.344 57.345 -0.041 0.000 1.221 160 W CB -0.288 29.131 29.460 -0.068 0.000 0.974 160 W HN 0.419 nan 8.180 nan 0.000 0.562 161 L N 1.792 122.743 121.223 -0.454 0.000 2.023 161 L HA 0.018 4.391 4.340 0.054 0.000 0.205 161 L C 0.497 177.354 176.870 -0.021 0.000 1.073 161 L CA 1.461 56.124 54.840 -0.295 0.000 0.745 161 L CB -0.529 41.371 42.059 -0.265 0.000 0.900 161 L HN -0.181 nan 8.230 nan 0.000 0.435 162 C N 0.252 119.562 119.300 0.017 0.000 2.534 162 C HA 0.227 4.720 4.460 0.054 0.000 0.309 162 C C 1.040 176.025 174.990 -0.009 0.000 1.072 162 C CA -0.839 58.194 59.018 0.024 0.000 1.441 162 C CB -0.013 27.729 27.740 0.002 0.000 1.906 162 C HN 0.356 nan 8.230 nan 0.000 0.429 163 N N 1.143 119.830 118.700 -0.021 0.000 2.325 163 N HA 0.038 4.811 4.740 0.054 0.000 0.182 163 N C -0.111 175.360 175.510 -0.064 0.000 1.088 163 N CA 0.331 53.352 53.050 -0.048 0.000 0.879 163 N CB 0.421 38.879 38.487 -0.048 0.000 0.983 163 N HN 0.829 nan 8.380 nan 0.000 0.471 164 D N -1.336 119.032 120.400 -0.054 0.000 2.559 164 D HA 0.351 5.024 4.640 0.054 0.000 0.250 164 D C 0.566 176.832 176.300 -0.056 0.000 1.135 164 D CA -0.871 53.090 54.000 -0.065 0.000 0.955 164 D CB 0.731 41.491 40.800 -0.067 0.000 1.442 164 D HN -0.130 nan 8.370 nan 0.000 0.471 165 A N 0.765 123.550 122.820 -0.058 0.000 1.892 165 A HA -0.258 4.095 4.320 0.054 0.000 0.218 165 A C 1.935 179.499 177.584 -0.033 0.000 1.188 165 A CA 2.399 54.409 52.037 -0.046 0.000 0.631 165 A CB -0.862 18.116 19.000 -0.037 0.000 0.822 165 A HN 0.693 nan 8.150 nan 0.000 0.447 166 K N -0.235 120.148 120.400 -0.028 0.000 2.044 166 K HA -0.235 4.118 4.320 0.054 0.000 0.210 166 K C 1.936 178.533 176.600 -0.005 0.000 1.049 166 K CA 1.935 58.212 56.287 -0.016 0.000 0.927 166 K CB -0.224 32.266 32.500 -0.016 0.000 0.713 166 K HN 0.668 nan 8.250 nan 0.000 0.443 167 E N -0.294 119.903 120.200 -0.005 0.000 2.072 167 E HA -0.166 4.217 4.350 0.054 0.000 0.191 167 E C 1.990 178.607 176.600 0.029 0.000 0.985 167 E CA 0.987 57.398 56.400 0.018 0.000 0.801 167 E CB -0.101 29.611 29.700 0.020 0.000 0.750 167 E HN 0.453 nan 8.360 nan 0.000 0.452 168 A N 1.323 124.128 122.820 -0.025 0.000 1.969 168 A HA -0.138 4.215 4.320 0.054 0.000 0.218 168 A C 2.114 179.685 177.584 -0.022 0.000 1.169 168 A CA 0.826 52.812 52.037 -0.085 0.000 0.635 168 A CB -0.290 18.619 19.000 -0.152 0.000 0.810 168 A HN 0.101 nan 8.150 nan 0.000 0.445 169 I N 0.030 120.595 120.570 -0.009 0.000 2.252 169 I HA -0.214 3.989 4.170 0.054 0.000 0.245 169 I C 2.907 179.040 176.117 0.026 0.000 1.102 169 I CA 1.407 62.711 61.300 0.006 0.000 1.385 169 I CB -1.554 36.446 38.000 -0.000 0.000 1.064 169 I HN 0.361 nan 8.210 nan 0.000 0.414 170 A N 0.330 123.168 122.820 0.031 0.000 1.933 170 A HA -0.250 4.103 4.320 0.054 0.000 0.218 170 A C 2.278 179.881 177.584 0.031 0.000 1.175 170 A CA 1.260 53.310 52.037 0.022 0.000 0.628 170 A CB -0.957 18.054 19.000 0.018 0.000 0.814 170 A HN 0.348 nan 8.150 nan 0.000 0.444 171 F N 0.875 120.768 119.950 -0.094 0.000 2.075 171 F HA -0.049 4.510 4.527 0.052 0.000 0.297 171 F C 2.601 178.327 175.800 -0.122 0.000 1.113 171 F CA 1.127 59.052 58.000 -0.125 0.000 1.218 171 F CB -0.632 38.235 39.000 -0.222 0.000 0.984 171 F HN 0.249 nan 8.300 nan 0.000 0.472 172 A N 0.036 122.986 122.820 0.216 0.000 1.883 172 A HA -0.228 4.124 4.320 0.054 0.000 0.217 172 A C 2.019 179.627 177.584 0.040 0.000 1.186 172 A CA 2.087 54.195 52.037 0.119 0.000 0.624 172 A CB -1.140 17.892 19.000 0.052 0.000 0.822 172 A HN 0.452 nan 8.150 nan 0.000 0.444 173 D N 0.007 120.417 120.400 0.016 0.000 2.182 173 D HA -0.083 4.590 4.640 0.054 0.000 0.201 173 D C 2.155 178.431 176.300 -0.040 0.000 0.986 173 D CA 1.447 55.442 54.000 -0.009 0.000 0.847 173 D CB -0.363 40.431 40.800 -0.010 0.000 0.942 173 D HN 0.463 nan 8.370 nan 0.000 0.467 174 A N 0.479 123.252 122.820 -0.078 0.000 1.898 174 A HA -0.101 4.251 4.320 0.054 0.000 0.216 174 A C 2.522 180.030 177.584 -0.127 0.000 1.181 174 A CA 0.961 52.919 52.037 -0.133 0.000 0.620 174 A CB -0.584 18.273 19.000 -0.239 0.000 0.819 174 A HN 0.146 nan 8.150 nan 0.000 0.442 175 V N 0.253 120.100 119.914 -0.111 0.000 2.427 175 V HA -0.156 3.997 4.120 0.054 0.000 0.248 175 V C 0.954 177.018 176.094 -0.050 0.000 1.051 175 V CA 1.405 63.660 62.300 -0.075 0.000 1.048 175 V CB -1.015 30.802 31.823 -0.010 0.000 0.666 175 V HN 0.735 nan 8.190 nan 0.000 0.456 176 D N 0.824 121.206 120.400 -0.031 0.000 3.038 176 D HA -0.177 4.495 4.640 0.054 0.000 0.229 176 D C -0.215 176.075 176.300 -0.016 0.000 1.182 176 D CA 1.055 55.042 54.000 -0.020 0.000 0.852 176 D CB -0.868 39.915 40.800 -0.028 0.000 0.932 176 D HN 0.549 nan 8.370 nan 0.000 0.406 177 S N 1.819 117.517 115.700 -0.004 0.000 2.547 177 S HA 0.667 5.170 4.470 0.054 0.000 0.281 177 S C -1.884 172.729 174.600 0.022 0.000 1.118 177 S CA -0.842 57.358 58.200 -0.000 0.000 0.947 177 S CB 2.133 65.324 63.200 -0.014 0.000 1.053 177 S HN 0.032 nan 8.310 nan 0.000 0.482 178 P HA 0.046 nan 4.420 nan 0.000 0.228 178 P C 0.807 178.143 177.300 0.060 0.000 1.151 178 P CA 0.811 63.935 63.100 0.039 0.000 0.770 178 P CB 0.054 31.773 31.700 0.032 0.000 0.786 179 A N -1.146 121.714 122.820 0.067 0.000 2.169 179 A HA 0.092 4.445 4.320 0.054 0.000 0.210 179 A C 1.143 178.813 177.584 0.145 0.000 1.168 179 A CA 0.052 52.155 52.037 0.109 0.000 0.813 179 A CB -0.735 18.335 19.000 0.117 0.000 0.861 179 A HN 0.332 nan 8.150 nan 0.000 0.481 180 C N 2.432 121.793 119.300 0.101 0.000 2.373 180 C HA 0.591 5.083 4.460 0.054 0.000 0.354 180 C C -0.159 174.894 174.990 0.104 0.000 1.249 180 C CA -0.637 58.451 59.018 0.116 0.000 1.784 180 C CB -0.889 26.882 27.740 0.052 0.000 2.408 180 C HN 0.399 nan 8.230 nan 0.000 0.542 181 K N 4.092 124.564 120.400 0.120 0.000 2.409 181 K HA 0.661 5.014 4.320 0.054 0.000 0.252 181 K C -0.934 175.688 176.600 0.038 0.000 1.036 181 K CA -0.597 55.741 56.287 0.085 0.000 0.871 181 K CB 1.570 34.140 32.500 0.116 0.000 1.374 181 K HN 0.424 nan 8.250 nan 0.000 0.459 182 V N 1.016 120.941 119.914 0.017 0.000 2.713 182 V HA 0.349 4.502 4.120 0.054 0.000 0.307 182 V C -0.275 175.808 176.094 -0.018 0.000 1.052 182 V CA -0.644 61.634 62.300 -0.036 0.000 0.967 182 V CB 1.621 33.419 31.823 -0.042 0.000 1.019 182 V HN 0.645 nan 8.190 nan 0.000 0.459 183 Q N 3.119 122.880 119.800 -0.064 0.000 2.292 183 Q HA 0.579 4.952 4.340 0.054 0.000 0.270 183 Q C -1.943 173.963 176.000 -0.157 0.000 1.024 183 Q CA -0.529 55.223 55.803 -0.086 0.000 0.768 183 Q CB 1.775 30.454 28.738 -0.098 0.000 1.250 183 Q HN 0.695 nan 8.270 nan 0.000 0.447 184 L N 2.104 123.200 121.223 -0.212 0.000 2.352 184 L HA 0.603 4.976 4.340 0.054 0.000 0.269 184 L C -0.388 176.136 176.870 -0.577 0.000 1.034 184 L CA -0.803 53.857 54.840 -0.299 0.000 0.806 184 L CB 1.552 43.516 42.059 -0.158 0.000 1.244 184 L HN 0.657 nan 8.230 nan 0.000 0.447 185 D N -0.365 119.831 120.400 -0.340 0.000 2.686 185 D HA 0.105 4.778 4.640 0.054 0.000 0.249 185 D C 0.851 177.091 176.300 -0.100 0.000 1.260 185 D CA -0.257 53.621 54.000 -0.203 0.000 0.910 185 D CB 1.985 42.897 40.800 0.187 0.000 1.323 185 D HN 0.681 nan 8.370 nan 0.000 0.561 186 T N 1.428 115.930 114.554 -0.087 0.000 2.778 186 T HA -0.222 4.161 4.350 0.054 0.000 0.269 186 T C 1.855 176.643 174.700 0.146 0.000 1.050 186 T CA 0.810 62.980 62.100 0.116 0.000 1.137 186 T CB -0.466 68.496 68.868 0.157 0.000 0.860 186 T HN 0.400 nan 8.240 nan 0.000 0.468 187 F N 2.544 122.469 119.950 -0.043 0.000 2.102 187 F HA -0.091 4.468 4.527 0.054 0.000 0.298 187 F C 2.502 178.223 175.800 -0.132 0.000 1.105 187 F CA 1.475 59.407 58.000 -0.113 0.000 1.239 187 F CB -0.602 38.251 39.000 -0.246 0.000 0.991 187 F HN 0.196 nan 8.300 nan 0.000 0.474 188 H N -0.041 118.914 119.070 -0.191 0.000 2.395 188 H HA -0.058 4.530 4.556 0.055 0.000 0.299 188 H C 2.327 177.500 175.328 -0.258 0.000 1.070 188 H CA 1.843 57.707 56.048 -0.306 0.000 1.356 188 H CB -0.617 29.089 29.762 -0.094 0.000 1.401 188 H HN 0.365 nan 8.280 nan 0.000 0.524 189 M N 0.467 120.017 119.600 -0.083 0.000 2.159 189 M HA -0.164 4.349 4.480 0.054 0.000 0.263 189 M C 2.102 178.172 176.300 -0.383 0.000 1.063 189 M CA 1.383 56.555 55.300 -0.214 0.000 1.110 189 M CB -0.299 32.203 32.600 -0.164 0.000 1.374 189 M HN 0.107 nan 8.290 nan 0.000 0.411 190 N N 0.726 119.304 118.700 -0.204 0.000 2.430 190 N HA -0.095 4.678 4.740 0.054 0.000 0.186 190 N C 1.147 176.551 175.510 -0.176 0.000 1.032 190 N CA 1.153 54.135 53.050 -0.114 0.000 0.893 190 N CB -0.017 38.531 38.487 0.101 0.000 0.957 190 N HN 0.372 nan 8.380 nan 0.000 0.442 191 I N -0.683 119.755 120.570 -0.220 0.000 2.685 191 I HA 0.013 4.216 4.170 0.054 0.000 0.251 191 I C 1.750 177.778 176.117 -0.148 0.000 1.102 191 I CA 0.396 61.602 61.300 -0.158 0.000 1.442 191 I CB -0.007 37.901 38.000 -0.152 0.000 1.194 191 I HN 0.025 nan 8.210 nan 0.000 0.448 192 E N 0.689 120.788 120.200 -0.169 0.000 2.190 192 E HA 0.050 4.433 4.350 0.054 0.000 0.191 192 E C 0.327 176.821 176.600 -0.176 0.000 0.978 192 E CA 0.477 56.787 56.400 -0.151 0.000 0.839 192 E CB 0.051 29.675 29.700 -0.125 0.000 0.787 192 E HN 0.368 nan 8.360 nan 0.000 0.473 193 E N 1.047 121.091 120.200 -0.260 0.000 2.313 193 E HA 0.116 4.499 4.350 0.054 0.000 0.276 193 E C 0.686 177.113 176.600 -0.288 0.000 1.031 193 E CA -0.040 56.189 56.400 -0.284 0.000 0.857 193 E CB 1.357 30.828 29.700 -0.382 0.000 1.040 193 E HN -0.104 nan 8.360 nan 0.000 0.408 194 T N 1.079 115.522 114.554 -0.185 0.000 2.857 194 T HA -0.073 4.310 4.350 0.054 0.000 0.266 194 T C 0.880 175.497 174.700 -0.137 0.000 1.048 194 T CA 1.039 63.058 62.100 -0.134 0.000 1.139 194 T CB 0.180 69.001 68.868 -0.079 0.000 0.874 194 T HN 0.333 nan 8.240 nan 0.000 0.455 195 S N -0.517 115.095 115.700 -0.148 0.000 2.614 195 S HA 0.467 4.970 4.470 0.054 0.000 0.288 195 S C 0.216 174.756 174.600 -0.101 0.000 1.137 195 S CA -0.795 57.359 58.200 -0.076 0.000 0.992 195 S CB 0.389 63.582 63.200 -0.012 0.000 1.026 195 S HN 0.135 nan 8.310 nan 0.000 0.486 196 F N 3.401 123.327 119.950 -0.040 0.000 2.075 196 F HA 0.063 4.623 4.527 0.054 0.000 0.297 196 F C 2.617 178.405 175.800 -0.019 0.000 1.113 196 F CA 1.630 59.608 58.000 -0.037 0.000 1.218 196 F CB -0.268 38.695 39.000 -0.062 0.000 0.984 196 F HN 0.608 nan 8.300 nan 0.000 0.472 197 R N 0.654 121.268 120.500 0.189 0.000 2.083 197 R HA -0.189 4.184 4.340 0.054 0.000 0.237 197 R C 1.782 178.114 176.300 0.054 0.000 1.137 197 R CA 2.237 58.395 56.100 0.096 0.000 0.951 197 R CB -0.464 29.880 30.300 0.072 0.000 0.851 197 R HN 0.163 nan 8.270 nan 0.000 0.434 198 D N 0.195 120.617 120.400 0.036 0.000 2.144 198 D HA -0.117 4.556 4.640 0.054 0.000 0.199 198 D C 1.742 178.045 176.300 0.005 0.000 0.984 198 D CA 1.466 55.474 54.000 0.013 0.000 0.834 198 D CB -0.293 40.507 40.800 -0.001 0.000 0.955 198 D HN 0.432 nan 8.370 nan 0.000 0.465 199 A N 0.690 123.509 122.820 -0.002 0.000 1.877 199 A HA -0.126 4.226 4.320 0.054 0.000 0.216 199 A C 2.361 179.956 177.584 0.018 0.000 1.186 199 A CA 0.896 52.927 52.037 -0.010 0.000 0.620 199 A CB -0.695 18.280 19.000 -0.041 0.000 0.822 199 A HN 0.181 nan 8.150 nan 0.000 0.443 200 I N -0.247 120.351 120.570 0.045 0.000 2.179 200 I HA -0.247 3.956 4.170 0.054 0.000 0.242 200 I C 2.314 178.435 176.117 0.006 0.000 1.088 200 I CA 1.048 62.370 61.300 0.036 0.000 1.357 200 I CB -0.334 37.681 38.000 0.026 0.000 1.051 200 I HN 0.277 nan 8.210 nan 0.000 0.409 201 L N 0.560 121.791 121.223 0.012 0.000 2.127 201 L HA -0.210 4.162 4.340 0.054 0.000 0.211 201 L C 2.764 179.639 176.870 0.008 0.000 1.089 201 L CA 1.226 56.072 54.840 0.010 0.000 0.757 201 L CB -0.746 41.322 42.059 0.014 0.000 0.899 201 L HN 0.264 nan 8.230 nan 0.000 0.434 202 A N -1.224 121.599 122.820 0.006 0.000 2.067 202 A HA -0.173 4.179 4.320 0.054 0.000 0.219 202 A C 2.092 179.679 177.584 0.004 0.000 1.158 202 A CA 1.370 53.409 52.037 0.003 0.000 0.661 202 A CB -0.804 18.194 19.000 -0.003 0.000 0.801 202 A HN 0.576 nan 8.150 nan 0.000 0.452 203 C N -0.150 119.152 119.300 0.003 0.000 2.673 203 C HA 0.212 4.704 4.460 0.054 0.000 0.274 203 C C 1.137 176.135 174.990 0.013 0.000 1.276 203 C CA -0.738 58.282 59.018 0.003 0.000 1.701 203 C CB -1.825 25.910 27.740 -0.008 0.000 1.836 203 C HN 0.551 nan 8.230 nan 0.000 0.596 204 K N 1.246 121.657 120.400 0.018 0.000 2.477 204 K HA 0.187 4.540 4.320 0.054 0.000 0.275 204 K C 1.336 177.965 176.600 0.047 0.000 1.054 204 K CA 1.298 57.605 56.287 0.034 0.000 1.135 204 K CB -0.191 32.327 32.500 0.029 0.000 0.854 204 K HN 0.560 nan 8.250 nan 0.000 0.484 205 G N 3.747 112.591 108.800 0.073 0.000 2.189 205 G HA2 -0.317 3.676 3.960 0.054 0.000 0.267 205 G HA3 -0.317 3.676 3.960 0.054 0.000 0.267 205 G C 0.380 175.327 174.900 0.078 0.000 0.975 205 G CA 0.895 46.041 45.100 0.077 0.000 0.644 205 G HN 0.726 nan 8.290 nan 0.000 0.537 206 K N -1.283 119.161 120.400 0.073 0.000 2.501 206 K HA 0.390 4.743 4.320 0.054 0.000 0.204 206 K C 0.392 177.036 176.600 0.073 0.000 1.067 206 K CA -0.438 55.888 56.287 0.066 0.000 1.060 206 K CB 0.741 33.265 32.500 0.040 0.000 0.873 206 K HN 0.301 nan 8.250 nan 0.000 0.540 207 M N 0.770 120.426 119.600 0.095 0.000 2.105 207 M HA 0.202 4.715 4.480 0.054 0.000 0.350 207 M C 0.829 177.275 176.300 0.243 0.000 1.308 207 M CA 0.085 55.428 55.300 0.072 0.000 1.108 207 M CB 1.281 33.784 32.600 -0.161 0.000 1.622 207 M HN 0.168 nan 8.290 nan 0.000 0.468 208 G N 2.303 111.225 108.800 0.205 0.000 2.762 208 G HA2 0.071 4.064 3.960 0.054 0.000 0.209 208 G HA3 0.071 4.064 3.960 0.054 0.000 0.209 208 G C -0.201 174.917 174.900 0.363 0.000 1.134 208 G CA 0.208 45.462 45.100 0.257 0.000 0.781 208 G HN 0.664 nan 8.290 nan 0.000 0.528 209 H N -1.878 117.308 119.070 0.193 0.000 3.003 209 H HA 0.601 5.189 4.556 0.055 0.000 0.327 209 H C -2.421 173.021 175.328 0.191 0.000 1.353 209 H CA -1.841 54.332 56.048 0.209 0.000 1.142 209 H CB 1.521 31.303 29.762 0.034 0.000 1.864 209 H HN -0.089 nan 8.280 nan 0.000 0.529 210 F N 2.320 121.993 119.950 -0.461 0.000 2.588 210 F HA 0.396 4.956 4.527 0.055 0.000 0.314 210 F C -1.133 174.485 175.800 -0.303 0.000 1.134 210 F CA -0.266 57.536 58.000 -0.331 0.000 0.961 210 F CB 1.370 40.282 39.000 -0.147 0.000 1.239 210 F HN 0.639 nan 8.300 nan 0.000 0.448 211 H N 5.682 124.385 119.070 -0.612 0.000 2.472 211 H HA 0.661 5.249 4.556 0.054 0.000 0.338 211 H C -1.017 174.190 175.328 -0.201 0.000 1.133 211 H CA -1.028 54.828 56.048 -0.320 0.000 1.216 211 H CB 1.862 31.478 29.762 -0.243 0.000 1.497 211 H HN 0.418 nan 8.280 nan 0.000 0.500 212 L N 2.371 123.654 121.223 0.099 0.000 2.346 212 L HA 0.680 5.053 4.340 0.054 0.000 0.276 212 L C 0.202 177.144 176.870 0.120 0.000 1.006 212 L CA -0.671 54.288 54.840 0.197 0.000 0.817 212 L CB 2.065 44.255 42.059 0.218 0.000 1.272 212 L HN 0.773 nan 8.230 nan 0.000 0.421 213 G N 1.182 110.151 108.800 0.282 0.000 2.655 213 G HA2 0.345 4.338 3.960 0.054 0.000 0.296 213 G HA3 0.345 4.338 3.960 0.054 0.000 0.296 213 G C -1.362 173.753 174.900 0.358 0.000 1.485 213 G CA -0.554 44.661 45.100 0.191 0.000 0.869 213 G HN 0.338 nan 8.290 nan 0.000 0.540 214 E N 0.338 120.715 120.200 0.294 0.000 2.397 214 E HA 0.414 4.797 4.350 0.054 0.000 0.254 214 E C 1.810 178.558 176.600 0.246 0.000 1.231 214 E CA 0.160 56.737 56.400 0.295 0.000 0.954 214 E CB 1.133 30.963 29.700 0.217 0.000 1.024 214 E HN 0.593 nan 8.360 nan 0.000 0.481 215 A N 1.817 124.753 122.820 0.193 0.000 1.958 215 A HA -0.255 4.097 4.320 0.054 0.000 0.221 215 A C 1.130 178.916 177.584 0.337 0.000 1.178 215 A CA 2.310 54.485 52.037 0.229 0.000 0.642 215 A CB -0.614 18.462 19.000 0.126 0.000 0.816 215 A HN 0.586 nan 8.150 nan 0.000 0.453 216 N N -2.018 116.798 118.700 0.194 0.000 2.328 216 N HA 0.160 4.933 4.740 0.054 0.000 0.247 216 N C 0.046 175.539 175.510 -0.027 0.000 1.165 216 N CA -0.005 53.115 53.050 0.117 0.000 0.873 216 N CB 0.005 38.533 38.487 0.070 0.000 1.125 216 N HN 0.460 nan 8.380 nan 0.000 0.513 217 R N -0.823 119.641 120.500 -0.060 0.000 3.776 217 R HA -0.139 4.234 4.340 0.054 0.000 0.312 217 R C -0.617 175.633 176.300 -0.084 0.000 1.181 217 R CA 0.477 56.480 56.100 -0.163 0.000 0.836 217 R CB -2.420 27.683 30.300 -0.327 0.000 1.324 217 R HN 0.382 nan 8.270 nan 0.000 0.501 218 L N 0.634 121.845 121.223 -0.020 0.000 2.454 218 L HA 0.409 4.781 4.340 0.054 0.000 0.256 218 L C -1.711 175.146 176.870 -0.023 0.000 1.136 218 L CA -2.212 52.614 54.840 -0.024 0.000 0.804 218 L CB 0.295 42.350 42.059 -0.006 0.000 1.181 218 L HN -0.301 nan 8.230 nan 0.000 0.469 219 P HA 0.019 nan 4.420 nan 0.000 0.264 219 P C -2.377 174.852 177.300 -0.118 0.000 1.193 219 P CA -0.637 62.410 63.100 -0.089 0.000 0.763 219 P CB -0.147 31.504 31.700 -0.082 0.000 0.810 220 P HA -0.052 nan 4.420 nan 0.000 0.265 220 P C 0.910 177.777 177.300 -0.721 0.000 1.193 220 P CA 1.081 63.942 63.100 -0.398 0.000 0.765 220 P CB 0.341 31.645 31.700 -0.661 0.000 0.823 221 G N 2.904 111.135 108.800 -0.948 0.000 2.232 221 G HA2 -0.228 3.764 3.960 0.054 0.000 0.226 221 G HA3 -0.228 3.764 3.960 0.054 0.000 0.226 221 G C 0.836 175.367 174.900 -0.616 0.000 0.996 221 G CA -0.017 44.123 45.100 -1.600 0.000 0.626 221 G HN 0.534 nan 8.290 nan 0.000 0.509 222 E N 0.378 120.404 120.200 -0.291 0.000 2.400 222 E HA 0.335 4.718 4.350 0.054 0.000 0.195 222 E C 1.675 178.261 176.600 -0.023 0.000 1.012 222 E CA 0.434 56.757 56.400 -0.129 0.000 0.875 222 E CB 0.484 30.132 29.700 -0.088 0.000 0.859 222 E HN 0.553 nan 8.360 nan 0.000 0.498 223 G N 0.737 109.575 108.800 0.063 0.000 3.119 223 G HA2 0.168 4.161 3.960 0.054 0.000 0.206 223 G HA3 0.168 4.161 3.960 0.054 0.000 0.206 223 G C 0.335 175.307 174.900 0.121 0.000 1.313 223 G CA -0.615 44.546 45.100 0.101 0.000 1.010 223 G HN 0.064 nan 8.290 nan 0.000 0.578 224 R N -0.645 119.894 120.500 0.065 0.000 2.334 224 R HA 0.297 4.670 4.340 0.054 0.000 0.216 224 R C 0.288 176.518 176.300 -0.117 0.000 0.905 224 R CA -0.331 55.774 56.100 0.008 0.000 1.064 224 R CB -0.340 29.964 30.300 0.006 0.000 1.046 224 R HN 0.206 nan 8.270 nan 0.000 0.508 225 L N 3.133 124.195 121.223 -0.269 0.000 2.483 225 L HA 0.162 4.535 4.340 0.054 0.000 0.275 225 L C -1.606 174.764 176.870 -0.834 0.000 1.220 225 L CA -1.757 52.663 54.840 -0.699 0.000 0.833 225 L CB 0.337 41.692 42.059 -1.173 0.000 1.102 225 L HN -0.023 nan 8.230 nan 0.000 0.490 226 P HA -0.016 nan 4.420 nan 0.000 0.237 226 P C 0.229 177.271 177.300 -0.431 0.000 1.788 226 P CA -0.065 62.740 63.100 -0.492 0.000 1.061 226 P CB -0.208 31.237 31.700 -0.424 0.000 1.967 227 W N 0.990 122.301 121.300 0.018 0.000 2.342 227 W HA -0.139 4.553 4.660 0.054 0.000 0.297 227 W C 1.766 178.409 176.519 0.205 0.000 1.213 227 W CA 0.543 57.995 57.345 0.177 0.000 1.251 227 W CB -0.643 29.107 29.460 0.482 0.000 1.136 227 W HN 0.188 nan 8.180 nan 0.000 0.526 228 D N -0.059 120.525 120.400 0.306 0.000 2.144 228 D HA -0.194 4.479 4.640 0.054 0.000 0.200 228 D C 1.822 178.201 176.300 0.132 0.000 0.978 228 D CA 1.476 55.596 54.000 0.201 0.000 0.833 228 D CB -0.511 40.360 40.800 0.119 0.000 0.961 228 D HN 0.353 nan 8.370 nan 0.000 0.470 229 E N 0.351 120.580 120.200 0.048 0.000 2.047 229 E HA -0.129 4.254 4.350 0.054 0.000 0.191 229 E C 2.286 178.889 176.600 0.005 0.000 0.987 229 E CA 0.545 56.951 56.400 0.009 0.000 0.799 229 E CB 0.015 29.689 29.700 -0.043 0.000 0.752 229 E HN 0.207 nan 8.360 nan 0.000 0.449 230 I N 0.012 120.547 120.570 -0.059 0.000 2.113 230 I HA -0.264 3.939 4.170 0.054 0.000 0.238 230 I C 2.108 178.154 176.117 -0.118 0.000 1.070 230 I CA 1.243 62.479 61.300 -0.106 0.000 1.332 230 I CB -0.370 37.497 38.000 -0.222 0.000 1.044 230 I HN 0.111 nan 8.210 nan 0.000 0.402 231 F N 0.844 120.848 119.950 0.091 0.000 2.293 231 F HA -0.085 4.475 4.527 0.055 0.000 0.300 231 F C 2.491 178.288 175.800 -0.005 0.000 1.086 231 F CA 1.121 59.136 58.000 0.024 0.000 1.375 231 F CB -0.882 38.133 39.000 0.026 0.000 1.045 231 F HN 0.048 nan 8.300 nan 0.000 0.516 232 G N -0.260 108.641 108.800 0.167 0.000 2.402 232 G HA2 -0.180 3.813 3.960 0.054 0.000 0.216 232 G HA3 -0.180 3.813 3.960 0.054 0.000 0.216 232 G C 1.885 176.818 174.900 0.054 0.000 1.162 232 G CA 0.736 45.892 45.100 0.094 0.000 0.777 232 G HN 0.417 nan 8.290 nan 0.000 0.539 233 A N 0.458 123.296 122.820 0.031 0.000 1.930 233 A HA 0.172 4.524 4.320 0.054 0.000 0.217 233 A C 2.397 179.971 177.584 -0.017 0.000 1.175 233 A CA 0.992 53.034 52.037 0.009 0.000 0.627 233 A CB -0.333 18.673 19.000 0.010 0.000 0.815 233 A HN 0.347 nan 8.150 nan 0.000 0.443 234 L N -0.750 120.440 121.223 -0.055 0.000 2.131 234 L HA -0.187 4.185 4.340 0.054 0.000 0.210 234 L C 2.489 179.386 176.870 0.045 0.000 1.092 234 L CA 1.515 56.312 54.840 -0.072 0.000 0.759 234 L CB -0.348 41.625 42.059 -0.143 0.000 0.903 234 L HN 0.366 nan 8.230 nan 0.000 0.435 235 K N -0.211 120.223 120.400 0.056 0.000 2.103 235 K HA -0.134 4.219 4.320 0.054 0.000 0.204 235 K C 1.937 178.563 176.600 0.044 0.000 1.052 235 K CA 0.895 57.217 56.287 0.057 0.000 0.945 235 K CB -0.019 32.512 32.500 0.052 0.000 0.722 235 K HN 0.311 nan 8.250 nan 0.000 0.443 236 E N 0.973 121.194 120.200 0.035 0.000 2.110 236 E HA -0.169 4.213 4.350 0.054 0.000 0.193 236 E C 1.818 178.438 176.600 0.033 0.000 0.988 236 E CA 1.171 57.588 56.400 0.029 0.000 0.804 236 E CB -0.090 29.625 29.700 0.024 0.000 0.745 236 E HN 0.442 nan 8.360 nan 0.000 0.458 237 I N -3.576 117.017 120.570 0.039 0.000 3.793 237 I HA 0.312 4.514 4.170 0.054 0.000 0.315 237 I C 1.123 177.286 176.117 0.076 0.000 1.275 237 I CA 0.407 61.737 61.300 0.050 0.000 1.214 237 I CB 0.134 38.158 38.000 0.041 0.000 1.018 237 I HN 0.026 nan 8.210 nan 0.000 0.439 238 G N 1.638 110.482 108.800 0.074 0.000 2.249 238 G HA2 -0.369 3.624 3.960 0.054 0.000 0.273 238 G HA3 -0.369 3.624 3.960 0.054 0.000 0.273 238 G C 0.071 175.033 174.900 0.103 0.000 1.036 238 G CA 0.362 45.504 45.100 0.070 0.000 0.824 238 G HN 0.734 nan 8.290 nan 0.000 0.504 239 Y N 1.471 121.766 120.300 -0.008 0.000 2.605 239 Y HA 0.342 4.925 4.550 0.054 0.000 0.336 239 Y C 1.100 177.005 175.900 0.008 0.000 1.111 239 Y CA 0.317 58.413 58.100 -0.006 0.000 1.422 239 Y CB 0.768 39.200 38.460 -0.047 0.000 1.193 239 Y HN 0.290 nan 8.280 nan 0.000 0.526 240 D N 2.952 123.086 120.400 -0.444 0.000 2.535 240 D HA 0.199 4.872 4.640 0.054 0.000 0.229 240 D C 0.723 176.704 176.300 -0.532 0.000 1.238 240 D CA -0.110 53.664 54.000 -0.376 0.000 0.824 240 D CB -0.112 40.591 40.800 -0.162 0.000 1.045 240 D HN 0.602 nan 8.370 nan 0.000 0.500 241 G N 0.419 108.515 108.800 -1.173 0.000 2.535 241 G HA2 0.423 4.416 3.960 0.054 0.000 0.282 241 G HA3 0.423 4.416 3.960 0.054 0.000 0.282 241 G C 0.310 175.031 174.900 -0.299 0.000 1.350 241 G CA -0.201 44.492 45.100 -0.678 0.000 1.039 241 G HN 0.217 nan 8.290 nan 0.000 0.509 242 T N -1.952 112.672 114.554 0.116 0.000 2.918 242 T HA 0.511 4.893 4.350 0.054 0.000 0.302 242 T C -0.031 174.961 174.700 0.487 0.000 1.045 242 T CA -0.054 62.224 62.100 0.298 0.000 1.114 242 T CB 0.754 69.826 68.868 0.339 0.000 0.965 242 T HN 0.302 nan 8.240 nan 0.000 0.540 243 I N 1.665 122.479 120.570 0.407 0.000 2.534 243 I HA 0.450 4.653 4.170 0.054 0.000 0.288 243 I C -1.024 175.308 176.117 0.360 0.000 1.077 243 I CA -1.162 60.377 61.300 0.399 0.000 1.051 243 I CB 2.418 40.651 38.000 0.389 0.000 1.234 243 I HN 0.432 nan 8.210 nan 0.000 0.425 244 V N 6.461 126.573 119.914 0.331 0.000 2.531 244 V HA 0.452 4.604 4.120 0.054 0.000 0.301 244 V C 0.062 176.224 176.094 0.114 0.000 1.034 244 V CA -0.691 61.775 62.300 0.278 0.000 0.865 244 V CB 2.023 34.111 31.823 0.443 0.000 0.995 244 V HN 0.741 nan 8.190 nan 0.000 0.424 245 M N 2.547 122.159 119.600 0.020 0.000 2.235 245 M HA 0.646 5.158 4.480 0.054 0.000 0.351 245 M C -0.139 176.002 176.300 -0.264 0.000 1.178 245 M CA 0.185 55.430 55.300 -0.091 0.000 1.143 245 M CB 0.985 33.538 32.600 -0.077 0.000 1.530 245 M HN 0.688 nan 8.290 nan 0.000 0.461 246 E N 3.552 123.530 120.200 -0.371 0.000 3.374 246 E HA 0.439 4.822 4.350 0.054 0.000 0.223 246 E C -2.714 173.454 176.600 -0.720 0.000 1.210 246 E CA -1.899 54.133 56.400 -0.613 0.000 0.987 246 E CB 1.068 30.259 29.700 -0.848 0.000 1.322 246 E HN 0.478 nan 8.360 nan 0.000 0.404 247 P HA 0.235 nan 4.420 nan 0.000 0.286 247 P C -1.169 175.752 177.300 -0.631 0.000 1.269 247 P CA -0.219 62.624 63.100 -0.429 0.000 0.787 247 P CB 0.282 31.904 31.700 -0.130 0.000 0.920 248 F N 2.780 122.621 119.950 -0.182 0.000 2.430 248 F HA 0.427 4.987 4.527 0.054 0.000 0.362 248 F C 1.129 176.803 175.800 -0.211 0.000 1.103 248 F CA -0.164 57.707 58.000 -0.215 0.000 1.045 248 F CB 1.130 39.969 39.000 -0.268 0.000 1.276 248 F HN 0.192 nan 8.300 nan 0.000 0.444 249 M N 1.202 120.757 119.600 -0.075 0.000 2.279 249 M HA 0.279 4.792 4.480 0.054 0.000 0.299 249 M C 0.193 176.428 176.300 -0.108 0.000 0.970 249 M CA 0.168 55.407 55.300 -0.103 0.000 1.065 249 M CB 0.866 33.385 32.600 -0.136 0.000 1.669 249 M HN 0.242 nan 8.290 nan 0.000 0.582 250 R N 2.090 122.521 120.500 -0.115 0.000 2.460 250 R HA 0.390 4.763 4.340 0.054 0.000 0.303 250 R C -0.346 175.893 176.300 -0.101 0.000 0.968 250 R CA -0.518 55.518 56.100 -0.107 0.000 0.889 250 R CB 1.709 31.936 30.300 -0.121 0.000 1.123 250 R HN 0.107 nan 8.270 nan 0.000 0.455 251 K N 0.106 120.460 120.400 -0.077 0.000 2.177 251 K HA 0.636 4.989 4.320 0.054 0.000 0.238 251 K C 0.548 177.126 176.600 -0.036 0.000 1.015 251 K CA -0.210 56.039 56.287 -0.062 0.000 0.922 251 K CB 1.205 33.697 32.500 -0.014 0.000 1.127 251 K HN 0.534 nan 8.250 nan 0.000 0.469 252 G N -0.979 107.821 108.800 -0.001 0.000 2.234 252 G HA2 -0.175 3.817 3.960 0.054 0.000 0.235 252 G HA3 -0.175 3.817 3.960 0.054 0.000 0.235 252 G C 0.297 175.197 174.900 0.001 0.000 0.997 252 G CA -0.150 44.958 45.100 0.013 0.000 0.623 252 G HN 1.011 nan 8.290 nan 0.000 0.514 253 G N -0.692 108.084 108.800 -0.040 0.000 3.016 253 G HA2 0.609 4.601 3.960 0.054 0.000 0.270 253 G HA3 0.609 4.601 3.960 0.054 0.000 0.270 253 G C 1.028 175.896 174.900 -0.055 0.000 1.352 253 G CA 1.030 46.099 45.100 -0.051 0.000 1.060 253 G HN 0.565 nan 8.290 nan 0.000 0.538 254 S N -1.133 114.538 115.700 -0.048 0.000 2.368 254 S HA -0.141 4.362 4.470 0.054 0.000 0.225 254 S C 2.592 177.140 174.600 -0.087 0.000 1.030 254 S CA 1.245 59.465 58.200 0.032 0.000 0.999 254 S CB -0.263 63.052 63.200 0.191 0.000 0.844 254 S HN 0.321 nan 8.310 nan 0.000 0.459 255 V N 2.090 121.721 119.914 -0.472 0.000 2.287 255 V HA -0.197 3.956 4.120 0.054 0.000 0.248 255 V C 2.454 178.328 176.094 -0.368 0.000 1.053 255 V CA 2.055 63.941 62.300 -0.690 0.000 1.027 255 V CB -1.121 30.216 31.823 -0.811 0.000 0.646 255 V HN 0.454 nan 8.190 nan 0.000 0.447 256 S N -0.201 115.321 115.700 -0.296 0.000 2.365 256 S HA -0.312 4.191 4.470 0.054 0.000 0.225 256 S C 2.079 176.425 174.600 -0.424 0.000 1.039 256 S CA 2.143 60.154 58.200 -0.314 0.000 1.033 256 S CB -0.496 62.580 63.200 -0.206 0.000 0.887 256 S HN 0.592 nan 8.310 nan 0.000 0.447 257 R N 1.416 121.780 120.500 -0.227 0.000 2.081 257 R HA -0.065 4.308 4.340 0.054 0.000 0.235 257 R C 2.399 178.599 176.300 -0.167 0.000 1.131 257 R CA 1.278 57.295 56.100 -0.138 0.000 0.960 257 R CB -0.533 29.870 30.300 0.171 0.000 0.856 257 R HN 0.389 nan 8.270 nan 0.000 0.436 258 A N 0.577 123.343 122.820 -0.090 0.000 1.908 258 A HA -0.125 4.227 4.320 0.054 0.000 0.218 258 A C 1.996 179.491 177.584 -0.149 0.000 1.181 258 A CA 1.790 53.778 52.037 -0.082 0.000 0.627 258 A CB -0.419 18.736 19.000 0.259 0.000 0.818 258 A HN 0.363 nan 8.150 nan 0.000 0.445 259 V N -4.176 115.571 119.914 -0.278 0.000 3.542 259 V HA 0.562 4.714 4.120 0.054 0.000 0.296 259 V C 1.155 176.997 176.094 -0.421 0.000 1.364 259 V CA 0.504 62.598 62.300 -0.344 0.000 1.118 259 V CB -0.805 30.562 31.823 -0.761 0.000 0.972 259 V HN 1.558 nan 8.190 nan 0.000 0.430 260 G N 0.468 108.886 108.800 -0.638 0.000 2.160 260 G HA2 -0.200 3.793 3.960 0.054 0.000 0.244 260 G HA3 -0.200 3.793 3.960 0.054 0.000 0.244 260 G C 0.004 174.155 174.900 -1.248 0.000 1.022 260 G CA 0.092 44.582 45.100 -1.017 0.000 0.741 260 G HN 0.909 nan 8.290 nan 0.000 0.508 261 V N 0.310 119.609 119.914 -1.026 0.000 2.313 261 V HA 0.324 4.477 4.120 0.054 0.000 0.252 261 V C 1.053 176.838 176.094 -0.515 0.000 1.112 261 V CA 0.044 61.981 62.300 -0.606 0.000 0.984 261 V CB -0.355 31.258 31.823 -0.351 0.000 1.157 261 V HN 0.489 nan 8.190 nan 0.000 0.493 262 W N 4.613 125.886 121.300 -0.044 0.000 3.278 262 W HA 0.300 4.992 4.660 0.053 0.000 0.308 262 W C 1.066 177.565 176.519 -0.034 0.000 1.253 262 W CA -0.832 56.489 57.345 -0.040 0.000 1.759 262 W CB 0.371 29.808 29.460 -0.039 0.000 1.093 262 W HN 0.494 nan 8.180 nan 0.000 0.648 263 R N -0.110 120.454 120.500 0.106 0.000 2.710 263 R HA 0.311 4.683 4.340 0.054 0.000 0.270 263 R C -1.476 174.828 176.300 0.006 0.000 1.021 263 R CA -0.995 55.142 56.100 0.062 0.000 0.889 263 R CB 0.914 31.251 30.300 0.061 0.000 1.243 263 R HN -0.256 nan 8.270 nan 0.000 0.464 264 D N 1.424 121.824 120.400 0.000 0.000 2.417 264 D HA 0.078 4.750 4.640 0.054 0.000 0.250 264 D C 0.371 176.654 176.300 -0.028 0.000 1.166 264 D CA 0.007 53.993 54.000 -0.022 0.000 0.881 264 D CB 0.842 41.630 40.800 -0.019 0.000 1.164 264 D HN 0.519 nan 8.370 nan 0.000 0.467 265 M N 2.115 121.688 119.600 -0.046 0.000 2.313 265 M HA 0.008 4.520 4.480 0.054 0.000 0.273 265 M C 1.410 177.680 176.300 -0.050 0.000 1.049 265 M CA 0.165 55.438 55.300 -0.044 0.000 1.004 265 M CB -0.228 32.338 32.600 -0.056 0.000 1.461 265 M HN 0.483 nan 8.290 nan 0.000 0.514 266 S N -0.440 115.224 115.700 -0.060 0.000 2.556 266 S HA 0.062 4.565 4.470 0.054 0.000 0.216 266 S C 0.809 175.382 174.600 -0.046 0.000 0.970 266 S CA 0.060 58.220 58.200 -0.068 0.000 0.912 266 S CB -0.513 62.627 63.200 -0.099 0.000 0.790 266 S HN 0.665 nan 8.310 nan 0.000 0.504 267 N N 0.723 119.403 118.700 -0.033 0.000 2.747 267 N HA -0.199 4.574 4.740 0.054 0.000 0.249 267 N C 0.684 176.181 175.510 -0.022 0.000 1.107 267 N CA 0.255 53.291 53.050 -0.022 0.000 0.707 267 N CB -1.553 36.923 38.487 -0.018 0.000 1.054 267 N HN 1.082 nan 8.380 nan 0.000 0.555 268 G N -1.314 107.469 108.800 -0.027 0.000 2.160 268 G HA2 -0.190 3.803 3.960 0.054 0.000 0.251 268 G HA3 -0.190 3.803 3.960 0.054 0.000 0.251 268 G C 0.285 175.170 174.900 -0.025 0.000 1.008 268 G CA 0.675 45.761 45.100 -0.024 0.000 0.724 268 G HN 1.171 nan 8.290 nan 0.000 0.514 269 A N 0.434 123.234 122.820 -0.034 0.000 2.540 269 A HA 0.572 4.925 4.320 0.054 0.000 0.239 269 A C 1.220 178.791 177.584 -0.022 0.000 1.061 269 A CA 1.308 53.327 52.037 -0.030 0.000 0.758 269 A CB 0.085 19.055 19.000 -0.049 0.000 0.991 269 A HN 1.850 nan 8.150 nan 0.000 0.502 270 T N 0.024 114.578 114.554 -0.000 0.000 2.816 270 T HA 0.287 4.670 4.350 0.054 0.000 0.282 270 T C 0.448 175.177 174.700 0.048 0.000 0.993 270 T CA -0.040 62.069 62.100 0.015 0.000 0.994 270 T CB 0.658 69.536 68.868 0.017 0.000 1.025 270 T HN 0.511 nan 8.240 nan 0.000 0.529 271 D N -0.181 120.263 120.400 0.074 0.000 2.178 271 D HA -0.097 4.576 4.640 0.054 0.000 0.201 271 D C 1.828 178.246 176.300 0.196 0.000 0.980 271 D CA 1.195 55.299 54.000 0.174 0.000 0.842 271 D CB -0.146 40.692 40.800 0.063 0.000 0.948 271 D HN 0.872 nan 8.370 nan 0.000 0.472 272 E N 0.594 120.856 120.200 0.103 0.000 2.072 272 E HA -0.180 4.202 4.350 0.054 0.000 0.191 272 E C 1.892 178.559 176.600 0.113 0.000 0.985 272 E CA 0.763 57.222 56.400 0.099 0.000 0.801 272 E CB 0.087 29.818 29.700 0.052 0.000 0.750 272 E HN 0.270 nan 8.360 nan 0.000 0.452 273 E N -0.350 119.899 120.200 0.082 0.000 2.150 273 E HA -0.179 4.204 4.350 0.054 0.000 0.193 273 E C 1.996 178.650 176.600 0.090 0.000 0.985 273 E CA 0.838 57.277 56.400 0.065 0.000 0.814 273 E CB 0.099 29.817 29.700 0.030 0.000 0.752 273 E HN 0.276 nan 8.360 nan 0.000 0.466 274 M N 1.145 120.809 119.600 0.107 0.000 2.117 274 M HA -0.137 4.376 4.480 0.054 0.000 0.262 274 M C 1.623 178.117 176.300 0.324 0.000 1.065 274 M CA 1.254 56.609 55.300 0.091 0.000 1.114 274 M CB -0.789 31.729 32.600 -0.138 0.000 1.361 274 M HN 0.076 nan 8.290 nan 0.000 0.408 275 D N 0.404 121.048 120.400 0.407 0.000 2.104 275 D HA -0.161 4.512 4.640 0.054 0.000 0.194 275 D C 2.052 178.498 176.300 0.242 0.000 0.994 275 D CA 1.103 55.354 54.000 0.418 0.000 0.830 275 D CB -0.213 40.784 40.800 0.329 0.000 0.959 275 D HN 0.274 nan 8.370 nan 0.000 0.452 276 E N 0.546 120.843 120.200 0.161 0.000 2.077 276 E HA -0.115 4.267 4.350 0.054 0.000 0.193 276 E C 2.221 178.865 176.600 0.073 0.000 0.989 276 E CA 0.632 57.089 56.400 0.094 0.000 0.800 276 E CB -0.079 29.660 29.700 0.064 0.000 0.746 276 E HN 0.319 nan 8.360 nan 0.000 0.452 277 R N 0.144 120.696 120.500 0.087 0.000 2.115 277 R HA -0.019 4.353 4.340 0.054 0.000 0.230 277 R C 2.272 178.595 176.300 0.037 0.000 1.111 277 R CA 1.048 57.180 56.100 0.052 0.000 0.976 277 R CB -0.194 30.142 30.300 0.060 0.000 0.870 277 R HN 0.066 nan 8.270 nan 0.000 0.445 278 A N 1.148 124.015 122.820 0.078 0.000 1.929 278 A HA -0.107 4.246 4.320 0.054 0.000 0.216 278 A C 2.002 179.611 177.584 0.042 0.000 1.176 278 A CA 0.898 52.940 52.037 0.008 0.000 0.628 278 A CB -0.204 18.771 19.000 -0.042 0.000 0.816 278 A HN 0.176 nan 8.150 nan 0.000 0.444 279 R N -0.480 120.041 120.500 0.035 0.000 2.066 279 R HA -0.066 4.306 4.340 0.054 0.000 0.232 279 R C 2.420 178.682 176.300 -0.064 0.000 1.131 279 R CA 1.446 57.520 56.100 -0.044 0.000 0.955 279 R CB -0.318 29.977 30.300 -0.008 0.000 0.851 279 R HN 0.486 nan 8.270 nan 0.000 0.432 280 R N -0.014 120.469 120.500 -0.028 0.000 2.081 280 R HA -0.080 4.293 4.340 0.054 0.000 0.235 280 R C 2.513 178.798 176.300 -0.026 0.000 1.131 280 R CA 1.506 57.590 56.100 -0.027 0.000 0.960 280 R CB -0.412 29.872 30.300 -0.025 0.000 0.856 280 R HN 0.108 nan 8.270 nan 0.000 0.436 281 S N 1.019 116.690 115.700 -0.048 0.000 2.368 281 S HA -0.108 4.395 4.470 0.054 0.000 0.225 281 S C 1.887 176.482 174.600 -0.009 0.000 1.030 281 S CA 0.932 59.099 58.200 -0.055 0.000 0.999 281 S CB -0.153 62.995 63.200 -0.086 0.000 0.844 281 S HN 0.211 nan 8.310 nan 0.000 0.459 282 L N 2.038 123.216 121.223 -0.076 0.000 2.046 282 L HA -0.059 4.314 4.340 0.054 0.000 0.208 282 L C 2.453 179.228 176.870 -0.159 0.000 1.077 282 L CA 2.358 57.083 54.840 -0.191 0.000 0.747 282 L CB -1.108 40.610 42.059 -0.569 0.000 0.896 282 L HN 0.476 nan 8.230 nan 0.000 0.432 283 Q N -1.510 118.218 119.800 -0.120 0.000 2.079 283 Q HA -0.267 4.106 4.340 0.054 0.000 0.200 283 Q C 2.299 178.248 176.000 -0.085 0.000 0.974 283 Q CA 1.983 57.725 55.803 -0.102 0.000 0.840 283 Q CB -0.428 28.269 28.738 -0.068 0.000 0.898 283 Q HN 0.546 nan 8.270 nan 0.000 0.430 284 F N 0.409 120.246 119.950 -0.190 0.000 2.126 284 F HA -0.220 4.339 4.527 0.054 0.000 0.299 284 F C 1.857 177.466 175.800 -0.319 0.000 1.096 284 F CA 1.476 59.343 58.000 -0.221 0.000 1.255 284 F CB -0.282 38.586 39.000 -0.221 0.000 0.997 284 F HN -0.077 nan 8.300 nan 0.000 0.479 285 V N 0.969 120.762 119.914 -0.202 0.000 2.307 285 V HA -0.264 3.889 4.120 0.054 0.000 0.245 285 V C 2.517 178.324 176.094 -0.477 0.000 1.045 285 V CA 2.187 64.241 62.300 -0.410 0.000 1.024 285 V CB -0.671 31.098 31.823 -0.089 0.000 0.651 285 V HN 0.272 nan 8.190 nan 0.000 0.449 286 R N -0.053 120.274 120.500 -0.289 0.000 2.091 286 R HA -0.173 4.200 4.340 0.054 0.000 0.238 286 R C 2.105 178.229 176.300 -0.294 0.000 1.136 286 R CA 1.816 57.770 56.100 -0.243 0.000 0.959 286 R CB -0.539 29.656 30.300 -0.175 0.000 0.856 286 R HN 0.528 nan 8.270 nan 0.000 0.437 287 D N 0.636 120.841 120.400 -0.324 0.000 2.104 287 D HA -0.154 4.519 4.640 0.054 0.000 0.194 287 D C 1.797 177.859 176.300 -0.398 0.000 0.994 287 D CA 1.172 54.983 54.000 -0.315 0.000 0.830 287 D CB -0.097 40.524 40.800 -0.299 0.000 0.959 287 D HN 0.023 nan 8.370 nan 0.000 0.452 288 K N 0.191 120.207 120.400 -0.641 0.000 2.147 288 K HA -0.083 4.270 4.320 0.054 0.000 0.205 288 K C 1.955 178.258 176.600 -0.496 0.000 1.049 288 K CA 0.256 56.132 56.287 -0.686 0.000 0.936 288 K CB -0.344 31.390 32.500 -1.277 0.000 0.722 288 K HN 0.167 nan 8.250 nan 0.000 0.446 289 L N 0.644 121.579 121.223 -0.479 0.000 2.313 289 L HA 0.077 4.450 4.340 0.054 0.000 0.214 289 L C 1.241 178.022 176.870 -0.148 0.000 1.119 289 L CA 0.461 55.157 54.840 -0.239 0.000 0.809 289 L CB -1.154 40.792 42.059 -0.189 0.000 0.933 289 L HN -0.022 nan 8.230 nan 0.000 0.449 290 A N 0.000 122.718 122.820 -0.170 0.000 2.254 290 A HA 0.000 4.353 4.320 0.054 0.000 0.244 290 A CA 0.000 51.967 52.037 -0.117 0.000 0.836 290 A CB 0.000 18.926 19.000 -0.124 0.000 0.831 290 A HN 0.000 nan 8.150 nan 0.000 0.486