REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qum_1_A 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 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 N N 2.133 120.837 118.700 0.008 0.000 2.472 2 N HA 0.271 5.007 4.740 -0.007 0.000 0.277 2 N C -1.118 174.434 175.510 0.069 0.000 1.081 2 N CA -0.265 52.803 53.050 0.031 0.000 0.973 2 N CB 1.246 39.793 38.487 0.101 0.000 1.105 2 N HN 0.410 nan 8.380 nan 0.000 0.470 3 K N 1.286 121.732 120.400 0.076 0.000 2.379 3 K HA 0.210 4.526 4.320 -0.007 0.000 0.284 3 K C -0.414 176.284 176.600 0.163 0.000 1.044 3 K CA -0.252 56.096 56.287 0.101 0.000 0.974 3 K CB 0.866 33.419 32.500 0.090 0.000 0.962 3 K HN 0.229 nan 8.250 nan 0.000 0.474 4 V N 2.783 122.803 119.914 0.176 0.000 2.370 4 V HA 0.421 4.536 4.120 -0.007 0.000 0.279 4 V C 0.650 176.941 176.094 0.328 0.000 1.029 4 V CA -0.581 61.867 62.300 0.246 0.000 0.870 4 V CB 1.352 33.301 31.823 0.210 0.000 0.984 4 V HN 0.966 nan 8.190 nan 0.000 0.451 5 G N 3.644 112.613 108.800 0.281 0.000 2.816 5 G HA2 0.747 4.702 3.960 -0.007 0.000 0.288 5 G HA3 0.747 4.702 3.960 -0.007 0.000 0.288 5 G C -1.290 173.487 174.900 -0.205 0.000 1.334 5 G CA -0.836 44.346 45.100 0.137 0.000 0.978 5 G HN 0.566 nan 8.290 nan 0.000 0.493 6 M N 0.260 119.538 119.600 -0.538 0.000 2.395 6 M HA 0.679 5.154 4.480 -0.007 0.000 0.307 6 M C -1.543 174.604 176.300 -0.256 0.000 1.091 6 M CA -1.249 53.620 55.300 -0.719 0.000 0.919 6 M CB 1.711 33.457 32.600 -1.422 0.000 1.662 6 M HN 0.332 nan 8.290 nan 0.000 0.440 7 F N 5.275 125.030 119.950 -0.325 0.000 2.495 7 F HA 0.166 4.688 4.527 -0.007 0.000 0.365 7 F C 0.652 176.444 175.800 -0.015 0.000 1.090 7 F CA 0.355 58.283 58.000 -0.120 0.000 1.235 7 F CB 0.618 39.476 39.000 -0.236 0.000 1.119 7 F HN 0.750 nan 8.300 nan 0.000 0.562 8 Y N 1.983 121.975 120.300 -0.513 0.000 2.446 8 Y HA -0.120 4.426 4.550 -0.007 0.000 0.287 8 Y C 1.559 177.402 175.900 -0.096 0.000 1.159 8 Y CA 1.279 59.228 58.100 -0.251 0.000 1.297 8 Y CB -1.920 36.386 38.460 -0.257 0.000 0.974 8 Y HN 0.504 nan 8.280 nan 0.000 0.557 9 T N -3.559 110.694 114.554 -0.501 0.000 3.206 9 T HA 0.021 4.367 4.350 -0.007 0.000 0.253 9 T C 1.318 175.923 174.700 -0.159 0.000 1.042 9 T CA -0.068 61.785 62.100 -0.411 0.000 0.931 9 T CB -1.108 67.557 68.868 -0.337 0.000 1.029 9 T HN 0.617 nan 8.240 nan 0.000 0.564 10 Y N 1.032 121.127 120.300 -0.342 0.000 2.102 10 Y HA -0.243 4.302 4.550 -0.007 0.000 0.280 10 Y C 1.915 177.483 175.900 -0.553 0.000 1.178 10 Y CA 1.646 59.380 58.100 -0.610 0.000 1.146 10 Y CB -0.113 37.688 38.460 -1.098 0.000 0.968 10 Y HN 0.295 nan 8.280 nan 0.000 0.504 11 W N -0.833 120.343 121.300 -0.207 0.000 2.576 11 W HA 0.128 4.784 4.660 -0.008 0.000 0.275 11 W C 1.313 177.697 176.519 -0.224 0.000 1.241 11 W CA 0.705 57.888 57.345 -0.270 0.000 1.328 11 W CB -0.802 28.564 29.460 -0.156 0.000 1.092 11 W HN -0.075 nan 8.180 nan 0.000 0.586 12 S N 0.596 116.304 115.700 0.013 0.000 2.584 12 S HA 0.173 4.639 4.470 -0.007 0.000 0.273 12 S C 1.075 175.572 174.600 -0.172 0.000 1.311 12 S CA 0.162 58.306 58.200 -0.093 0.000 1.034 12 S CB 1.375 64.486 63.200 -0.148 0.000 0.939 12 S HN 0.161 nan 8.310 nan 0.000 0.513 13 T N 0.466 114.922 114.554 -0.163 0.000 3.054 13 T HA 0.374 4.719 4.350 -0.007 0.000 0.255 13 T C -0.120 174.424 174.700 -0.259 0.000 1.035 13 T CA -0.331 61.649 62.100 -0.199 0.000 0.941 13 T CB 0.060 68.851 68.868 -0.129 0.000 1.026 13 T HN 0.455 nan 8.240 nan 0.000 0.533 14 E N 0.134 120.191 120.200 -0.238 0.000 2.256 14 E HA 0.307 4.652 4.350 -0.007 0.000 0.267 14 E C -0.536 175.949 176.600 -0.191 0.000 0.892 14 E CA -0.882 55.406 56.400 -0.187 0.000 0.775 14 E CB 1.230 30.916 29.700 -0.023 0.000 1.207 14 E HN 0.364 nan 8.360 nan 0.000 0.420 15 W N 0.743 122.118 121.300 0.125 0.000 2.525 15 W HA -0.024 4.631 4.660 -0.008 0.000 0.259 15 W C 1.039 177.743 176.519 0.308 0.000 1.253 15 W CA -0.051 57.434 57.345 0.234 0.000 1.262 15 W CB 0.096 29.749 29.460 0.321 0.000 1.122 15 W HN 0.277 nan 8.180 nan 0.000 0.607 16 M N 1.200 121.030 119.600 0.382 0.000 2.209 16 M HA 0.452 4.928 4.480 -0.007 0.000 0.355 16 M C -0.386 175.986 176.300 0.120 0.000 1.171 16 M CA -1.227 54.271 55.300 0.330 0.000 1.069 16 M CB 0.650 33.423 32.600 0.288 0.000 1.622 16 M HN -0.133 nan 8.290 nan 0.000 0.459 17 V N 1.208 121.108 119.914 -0.025 0.000 3.202 17 V HA 0.616 4.732 4.120 -0.007 0.000 0.306 17 V C -1.123 174.849 176.094 -0.203 0.000 1.283 17 V CA -1.068 61.132 62.300 -0.166 0.000 1.065 17 V CB 1.862 33.526 31.823 -0.265 0.000 1.079 17 V HN 0.758 nan 8.190 nan 0.000 0.448 18 D N 0.575 120.910 120.400 -0.108 0.000 2.359 18 D HA 0.277 4.913 4.640 -0.007 0.000 0.250 18 D C 0.608 176.892 176.300 -0.026 0.000 1.264 18 D CA -0.017 53.982 54.000 -0.001 0.000 0.911 18 D CB 0.254 41.050 40.800 -0.005 0.000 1.056 18 D HN 0.471 nan 8.370 nan 0.000 0.499 19 F N 3.756 123.792 119.950 0.143 0.000 2.102 19 F HA -0.037 4.485 4.527 -0.008 0.000 0.298 19 F C -0.561 175.294 175.800 0.092 0.000 1.105 19 F CA 0.793 58.882 58.000 0.148 0.000 1.239 19 F CB -1.276 37.852 39.000 0.214 0.000 0.991 19 F HN 0.411 nan 8.300 nan 0.000 0.474 20 P HA -0.169 nan 4.420 nan 0.000 0.215 20 P C 1.528 178.871 177.300 0.072 0.000 1.157 20 P CA 2.206 65.390 63.100 0.141 0.000 0.863 20 P CB -0.187 31.579 31.700 0.110 0.000 0.787 21 A N -1.037 121.805 122.820 0.037 0.000 1.933 21 A HA -0.187 4.129 4.320 -0.007 0.000 0.218 21 A C 2.229 179.773 177.584 -0.067 0.000 1.175 21 A CA 2.392 54.411 52.037 -0.028 0.000 0.628 21 A CB -1.892 17.075 19.000 -0.055 0.000 0.814 21 A HN 0.156 nan 8.150 nan 0.000 0.444 22 T N 0.120 114.647 114.554 -0.045 0.000 2.777 22 T HA 0.028 4.374 4.350 -0.007 0.000 0.266 22 T C 2.235 176.954 174.700 0.032 0.000 1.040 22 T CA 1.449 63.523 62.100 -0.044 0.000 1.141 22 T CB -0.407 68.463 68.868 0.004 0.000 0.868 22 T HN 0.593 nan 8.240 nan 0.000 0.444 23 A N 1.717 124.580 122.820 0.072 0.000 1.933 23 A HA -0.121 4.195 4.320 -0.007 0.000 0.218 23 A C 2.246 179.868 177.584 0.065 0.000 1.175 23 A CA 1.541 53.629 52.037 0.085 0.000 0.628 23 A CB -0.396 18.660 19.000 0.093 0.000 0.814 23 A HN 0.455 nan 8.150 nan 0.000 0.444 24 K N -0.928 119.492 120.400 0.033 0.000 2.057 24 K HA -0.109 4.207 4.320 -0.007 0.000 0.206 24 K C 2.367 178.972 176.600 0.009 0.000 1.050 24 K CA 1.408 57.706 56.287 0.018 0.000 0.935 24 K CB -0.144 32.355 32.500 -0.003 0.000 0.715 24 K HN 0.449 nan 8.250 nan 0.000 0.439 25 R N 1.172 121.643 120.500 -0.048 0.000 2.075 25 R HA -0.067 4.269 4.340 -0.007 0.000 0.232 25 R C 2.161 178.525 176.300 0.106 0.000 1.126 25 R CA 1.202 57.248 56.100 -0.091 0.000 0.963 25 R CB -0.163 29.878 30.300 -0.430 0.000 0.858 25 R HN 0.112 nan 8.270 nan 0.000 0.435 26 I N 0.486 121.167 120.570 0.184 0.000 2.179 26 I HA -0.232 3.934 4.170 -0.007 0.000 0.242 26 I C 2.489 178.794 176.117 0.314 0.000 1.088 26 I CA 1.315 62.813 61.300 0.330 0.000 1.357 26 I CB -0.366 37.767 38.000 0.221 0.000 1.051 26 I HN 0.294 nan 8.210 nan 0.000 0.409 27 A N 0.759 123.691 122.820 0.187 0.000 1.972 27 A HA -0.127 4.189 4.320 -0.007 0.000 0.219 27 A C 2.380 180.033 177.584 0.115 0.000 1.169 27 A CA 1.836 53.960 52.037 0.145 0.000 0.635 27 A CB -1.317 17.738 19.000 0.091 0.000 0.810 27 A HN 0.490 nan 8.150 nan 0.000 0.446 28 G N -0.521 108.342 108.800 0.105 0.000 2.448 28 G HA2 -0.029 3.926 3.960 -0.007 0.000 0.218 28 G HA3 -0.029 3.926 3.960 -0.007 0.000 0.218 28 G C 1.378 176.324 174.900 0.076 0.000 1.135 28 G CA 0.762 45.904 45.100 0.071 0.000 0.784 28 G HN 0.452 nan 8.290 nan 0.000 0.543 29 L N -0.092 121.216 121.223 0.142 0.000 2.478 29 L HA 0.223 4.558 4.340 -0.007 0.000 0.223 29 L C 2.071 178.883 176.870 -0.095 0.000 1.140 29 L CA 0.681 55.575 54.840 0.090 0.000 0.842 29 L CB 0.056 42.278 42.059 0.270 0.000 0.953 29 L HN 0.400 nan 8.230 nan 0.000 0.452 30 G N -1.058 107.709 108.800 -0.055 0.000 2.184 30 G HA2 -0.232 3.723 3.960 -0.007 0.000 0.206 30 G HA3 -0.232 3.723 3.960 -0.007 0.000 0.206 30 G C 0.072 174.870 174.900 -0.169 0.000 0.995 30 G CA -0.697 44.320 45.100 -0.138 0.000 0.651 30 G HN 0.083 nan 8.290 nan 0.000 0.511 31 F N 1.675 121.640 119.950 0.025 0.000 2.459 31 F HA 0.395 4.917 4.527 -0.007 0.000 0.346 31 F C 1.445 177.264 175.800 0.031 0.000 1.128 31 F CA 0.148 58.164 58.000 0.026 0.000 1.268 31 F CB 0.725 39.745 39.000 0.032 0.000 1.161 31 F HN -0.036 nan 8.300 nan 0.000 0.583 32 D N 1.150 121.689 120.400 0.232 0.000 2.327 32 D HA 0.082 4.718 4.640 -0.007 0.000 0.205 32 D C 0.092 176.473 176.300 0.135 0.000 0.989 32 D CA 0.711 54.795 54.000 0.139 0.000 0.873 32 D CB 0.533 41.395 40.800 0.103 0.000 0.955 32 D HN 0.199 nan 8.370 nan 0.000 0.515 33 L N -0.075 121.251 121.223 0.171 0.000 2.376 33 L HA 0.527 4.863 4.340 -0.007 0.000 0.258 33 L C -1.726 175.187 176.870 0.072 0.000 1.013 33 L CA -0.775 54.133 54.840 0.112 0.000 0.822 33 L CB 2.825 44.956 42.059 0.119 0.000 1.388 33 L HN -0.200 nan 8.230 nan 0.000 0.413 34 M N 2.870 122.490 119.600 0.034 0.000 2.267 34 M HA 0.481 4.956 4.480 -0.007 0.000 0.289 34 M C -1.686 174.602 176.300 -0.021 0.000 1.043 34 M CA -0.344 54.954 55.300 -0.003 0.000 0.928 34 M CB 1.726 34.336 32.600 0.017 0.000 1.613 34 M HN 0.763 nan 8.290 nan 0.000 0.450 35 E N 5.986 126.174 120.200 -0.019 0.000 2.133 35 E HA 0.570 4.916 4.350 -0.007 0.000 0.274 35 E C -1.396 175.049 176.600 -0.258 0.000 0.930 35 E CA -0.693 55.688 56.400 -0.032 0.000 0.770 35 E CB 1.256 31.092 29.700 0.227 0.000 1.104 35 E HN 0.747 nan 8.360 nan 0.000 0.403 36 I N 0.754 121.116 120.570 -0.347 0.000 2.603 36 I HA 0.520 4.685 4.170 -0.007 0.000 0.300 36 I C -0.191 175.622 176.117 -0.505 0.000 1.017 36 I CA -0.873 59.986 61.300 -0.735 0.000 1.098 36 I CB 2.069 39.672 38.000 -0.662 0.000 1.279 36 I HN 0.290 nan 8.210 nan 0.000 0.437 37 S N 4.305 119.686 115.700 -0.533 0.000 2.565 37 S HA 0.440 4.905 4.470 -0.007 0.000 0.274 37 S C 0.591 175.178 174.600 -0.021 0.000 1.309 37 S CA -0.623 57.575 58.200 -0.003 0.000 1.043 37 S CB 0.840 64.266 63.200 0.376 0.000 0.939 37 S HN 0.727 nan 8.310 nan 0.000 0.504 38 L N 4.393 125.659 121.223 0.072 0.000 2.592 38 L HA 0.244 4.580 4.340 -0.007 0.000 0.227 38 L C 2.429 179.463 176.870 0.272 0.000 1.127 38 L CA 0.285 55.223 54.840 0.164 0.000 0.884 38 L CB -0.747 41.394 42.059 0.136 0.000 1.065 38 L HN 0.944 nan 8.230 nan 0.000 0.457 39 G N 0.434 109.375 108.800 0.235 0.000 2.553 39 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.218 39 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.218 39 G C 1.465 176.550 174.900 0.307 0.000 1.195 39 G CA 0.782 46.030 45.100 0.246 0.000 0.779 39 G HN 0.288 nan 8.290 nan 0.000 0.577 40 E N -0.240 120.173 120.200 0.354 0.000 2.030 40 E HA 0.014 4.359 4.350 -0.007 0.000 0.189 40 E C 2.188 178.969 176.600 0.303 0.000 0.974 40 E CA 0.164 56.778 56.400 0.357 0.000 0.807 40 E CB -0.603 29.380 29.700 0.473 0.000 0.771 40 E HN 0.379 nan 8.360 nan 0.000 0.451 41 F N 2.221 122.260 119.950 0.149 0.000 2.141 41 F HA -0.329 4.193 4.527 -0.008 0.000 0.300 41 F C 2.468 178.230 175.800 -0.064 0.000 1.079 41 F CA 2.281 60.202 58.000 -0.131 0.000 1.264 41 F CB -0.311 38.456 39.000 -0.388 0.000 1.011 41 F HN 0.182 nan 8.300 nan 0.000 0.487 42 H N 0.185 119.318 119.070 0.105 0.000 2.457 42 H HA -0.119 4.433 4.556 -0.008 0.000 0.297 42 H C 1.579 176.877 175.328 -0.050 0.000 1.092 42 H CA 2.112 58.174 56.048 0.024 0.000 1.309 42 H CB -0.477 29.348 29.762 0.106 0.000 1.382 42 H HN 0.245 nan 8.280 nan 0.000 0.535 43 N N 0.212 118.830 118.700 -0.138 0.000 2.336 43 N HA 0.007 4.743 4.740 -0.007 0.000 0.189 43 N C -0.267 175.127 175.510 -0.192 0.000 1.113 43 N CA -0.037 52.908 53.050 -0.174 0.000 0.858 43 N CB 0.274 38.764 38.487 0.006 0.000 0.970 43 N HN 0.201 nan 8.380 nan 0.000 0.471 44 L N 1.160 122.204 121.223 -0.298 0.000 2.472 44 L HA 0.075 4.410 4.340 -0.007 0.000 0.260 44 L C 1.146 177.841 176.870 -0.291 0.000 1.209 44 L CA -0.145 54.509 54.840 -0.311 0.000 0.817 44 L CB 0.435 42.164 42.059 -0.549 0.000 1.106 44 L HN 0.080 nan 8.230 nan 0.000 0.479 45 S N -0.039 115.537 115.700 -0.207 0.000 2.585 45 S HA 0.084 4.549 4.470 -0.007 0.000 0.273 45 S C 0.720 175.207 174.600 -0.188 0.000 1.339 45 S CA -0.553 57.551 58.200 -0.160 0.000 1.028 45 S CB 0.511 63.651 63.200 -0.100 0.000 0.906 45 S HN 0.569 nan 8.310 nan 0.000 0.528 46 D N 1.937 122.252 120.400 -0.142 0.000 2.133 46 D HA -0.099 4.537 4.640 -0.007 0.000 0.195 46 D C 2.208 178.445 176.300 -0.106 0.000 0.997 46 D CA 1.922 55.849 54.000 -0.123 0.000 0.840 46 D CB -0.847 39.906 40.800 -0.078 0.000 0.947 46 D HN 0.748 nan 8.370 nan 0.000 0.452 47 A N 0.767 123.537 122.820 -0.083 0.000 1.940 47 A HA -0.215 4.100 4.320 -0.007 0.000 0.219 47 A C 2.041 179.586 177.584 -0.064 0.000 1.176 47 A CA 1.503 53.505 52.037 -0.058 0.000 0.631 47 A CB -0.338 18.637 19.000 -0.041 0.000 0.814 47 A HN 0.175 nan 8.150 nan 0.000 0.446 48 K N -0.389 119.950 120.400 -0.100 0.000 2.217 48 K HA -0.047 4.269 4.320 -0.007 0.000 0.202 48 K C 1.965 178.479 176.600 -0.144 0.000 1.051 48 K CA 1.194 57.420 56.287 -0.102 0.000 0.952 48 K CB -0.079 32.344 32.500 -0.127 0.000 0.736 48 K HN 0.429 nan 8.250 nan 0.000 0.453 49 K N 0.696 120.951 120.400 -0.241 0.000 2.062 49 K HA -0.068 4.247 4.320 -0.007 0.000 0.205 49 K C 2.080 178.689 176.600 0.015 0.000 1.051 49 K CA 1.077 57.243 56.287 -0.202 0.000 0.941 49 K CB -0.005 32.329 32.500 -0.277 0.000 0.719 49 K HN 0.057 nan 8.250 nan 0.000 0.440 50 R N 0.894 121.378 120.500 -0.027 0.000 2.189 50 R HA -0.107 4.229 4.340 -0.007 0.000 0.223 50 R C 2.209 178.516 176.300 0.011 0.000 1.092 50 R CA 0.925 57.021 56.100 -0.006 0.000 0.989 50 R CB -0.031 30.256 30.300 -0.022 0.000 0.876 50 R HN 0.337 nan 8.270 nan 0.000 0.457 51 E N 0.961 121.170 120.200 0.016 0.000 2.047 51 E HA -0.205 4.141 4.350 -0.007 0.000 0.191 51 E C 1.861 178.497 176.600 0.061 0.000 0.987 51 E CA 0.849 57.269 56.400 0.034 0.000 0.799 51 E CB 0.053 29.775 29.700 0.038 0.000 0.752 51 E HN 0.113 nan 8.360 nan 0.000 0.449 52 L N 1.770 123.052 121.223 0.098 0.000 1.989 52 L HA -0.203 4.133 4.340 -0.007 0.000 0.211 52 L C 2.354 179.262 176.870 0.064 0.000 1.071 52 L CA 2.081 56.994 54.840 0.121 0.000 0.749 52 L CB -0.653 41.517 42.059 0.185 0.000 0.890 52 L HN -0.000 nan 8.230 nan 0.000 0.431 53 K N -0.010 120.417 120.400 0.045 0.000 2.074 53 K HA -0.135 4.180 4.320 -0.007 0.000 0.209 53 K C 1.930 178.534 176.600 0.007 0.000 1.048 53 K CA 1.810 58.102 56.287 0.008 0.000 0.926 53 K CB -0.716 31.778 32.500 -0.010 0.000 0.713 53 K HN 0.461 nan 8.250 nan 0.000 0.444 54 A N -0.011 122.817 122.820 0.014 0.000 1.858 54 A HA -0.098 4.218 4.320 -0.007 0.000 0.216 54 A C 2.379 179.974 177.584 0.018 0.000 1.190 54 A CA 1.863 53.907 52.037 0.011 0.000 0.617 54 A CB -0.938 18.069 19.000 0.012 0.000 0.827 54 A HN 0.111 nan 8.150 nan 0.000 0.443 55 V N 0.021 119.954 119.914 0.030 0.000 2.255 55 V HA -0.303 3.812 4.120 -0.007 0.000 0.247 55 V C 3.093 179.206 176.094 0.032 0.000 1.051 55 V CA 2.202 64.523 62.300 0.035 0.000 1.018 55 V CB -1.323 30.531 31.823 0.052 0.000 0.641 55 V HN 0.643 nan 8.190 nan 0.000 0.445 56 A N -0.201 122.639 122.820 0.033 0.000 1.865 56 A HA -0.292 4.023 4.320 -0.007 0.000 0.217 56 A C 1.997 179.591 177.584 0.017 0.000 1.191 56 A CA 2.223 54.276 52.037 0.026 0.000 0.623 56 A CB -0.818 18.191 19.000 0.015 0.000 0.826 56 A HN 0.542 nan 8.150 nan 0.000 0.444 57 D N -0.220 120.184 120.400 0.008 0.000 2.158 57 D HA -0.162 4.473 4.640 -0.007 0.000 0.197 57 D C 1.701 178.006 176.300 0.008 0.000 0.995 57 D CA 1.466 55.468 54.000 0.003 0.000 0.846 57 D CB -0.325 40.472 40.800 -0.004 0.000 0.941 57 D HN 0.567 nan 8.370 nan 0.000 0.456 58 D N -0.253 120.154 120.400 0.011 0.000 2.144 58 D HA -0.121 4.514 4.640 -0.007 0.000 0.200 58 D C 1.567 177.876 176.300 0.015 0.000 0.978 58 D CA 0.468 54.475 54.000 0.012 0.000 0.833 58 D CB 0.193 41.001 40.800 0.013 0.000 0.961 58 D HN 0.066 nan 8.370 nan 0.000 0.470 59 L N 0.101 121.336 121.223 0.021 0.000 2.554 59 L HA 0.192 4.528 4.340 -0.007 0.000 0.226 59 L C 1.886 178.771 176.870 0.026 0.000 1.137 59 L CA 1.049 55.905 54.840 0.025 0.000 0.863 59 L CB -0.933 41.147 42.059 0.035 0.000 0.985 59 L HN 0.282 nan 8.230 nan 0.000 0.451 60 G N 0.392 109.204 108.800 0.021 0.000 2.143 60 G HA2 -0.289 3.666 3.960 -0.007 0.000 0.248 60 G HA3 -0.289 3.666 3.960 -0.007 0.000 0.248 60 G C 0.123 175.040 174.900 0.027 0.000 0.991 60 G CA 0.450 45.562 45.100 0.019 0.000 0.689 60 G HN 0.310 nan 8.290 nan 0.000 0.522 61 L N 1.803 123.046 121.223 0.032 0.000 2.305 61 L HA 0.731 5.067 4.340 -0.007 0.000 0.281 61 L C 0.561 177.447 176.870 0.027 0.000 1.085 61 L CA -0.092 54.774 54.840 0.043 0.000 0.813 61 L CB 1.197 43.289 42.059 0.055 0.000 1.157 61 L HN 0.088 nan 8.230 nan 0.000 0.436 62 T N 4.538 119.111 114.554 0.030 0.000 2.856 62 T HA 0.514 4.860 4.350 -0.007 0.000 0.292 62 T C -0.477 174.223 174.700 0.001 0.000 0.980 62 T CA -0.331 61.777 62.100 0.012 0.000 1.091 62 T CB 1.088 69.968 68.868 0.021 0.000 0.936 62 T HN 0.399 nan 8.240 nan 0.000 0.503 63 V N 5.513 125.408 119.914 -0.031 0.000 2.448 63 V HA 0.560 4.676 4.120 -0.007 0.000 0.295 63 V C 0.085 176.129 176.094 -0.084 0.000 1.025 63 V CA -0.864 61.397 62.300 -0.064 0.000 0.859 63 V CB 1.224 32.985 31.823 -0.103 0.000 0.988 63 V HN 0.927 nan 8.190 nan 0.000 0.431 64 M N 3.793 123.342 119.600 -0.085 0.000 2.777 64 M HA 0.908 5.383 4.480 -0.007 0.000 0.307 64 M C -1.026 175.206 176.300 -0.114 0.000 1.228 64 M CA -0.314 54.931 55.300 -0.093 0.000 0.871 64 M CB 2.224 34.762 32.600 -0.103 0.000 1.721 64 M HN 0.478 nan 8.290 nan 0.000 0.487 65 C N 0.340 119.592 119.300 -0.079 0.000 2.971 65 C HA 0.957 5.413 4.460 -0.007 0.000 0.310 65 C C -0.101 174.868 174.990 -0.036 0.000 1.285 65 C CA -0.761 58.225 59.018 -0.054 0.000 1.593 65 C CB 1.274 29.013 27.740 -0.002 0.000 2.076 65 C HN 1.197 nan 8.230 nan 0.000 0.472 66 C N 0.941 120.218 119.300 -0.037 0.000 3.285 66 C HA 0.933 5.388 4.460 -0.007 0.000 0.320 66 C C -1.066 173.853 174.990 -0.118 0.000 1.411 66 C CA -0.643 58.284 59.018 -0.152 0.000 1.429 66 C CB 0.834 28.605 27.740 0.051 0.000 1.812 66 C HN 1.097 nan 8.230 nan 0.000 0.454 67 I N -0.063 120.365 120.570 -0.236 0.000 2.908 67 I HA 0.610 4.776 4.170 -0.007 0.000 0.300 67 I C -0.797 175.219 176.117 -0.168 0.000 1.385 67 I CA -0.204 61.030 61.300 -0.110 0.000 1.004 67 I CB 2.278 40.276 38.000 -0.002 0.000 1.309 67 I HN 1.208 nan 8.210 nan 0.000 0.449 68 G N 6.873 115.644 108.800 -0.048 0.000 3.114 68 G HA2 0.438 4.393 3.960 -0.007 0.000 0.320 68 G HA3 0.438 4.393 3.960 -0.007 0.000 0.320 68 G C -0.667 174.322 174.900 0.147 0.000 1.453 68 G CA -0.395 44.727 45.100 0.035 0.000 1.084 68 G HN 0.494 nan 8.290 nan 0.000 0.516 69 L N 1.890 123.163 121.223 0.083 0.000 2.667 69 L HA -0.012 4.324 4.340 -0.007 0.000 0.278 69 L C 1.024 177.994 176.870 0.166 0.000 1.217 69 L CA 0.455 55.394 54.840 0.164 0.000 0.935 69 L CB 0.287 42.390 42.059 0.073 0.000 1.193 69 L HN 0.380 nan 8.230 nan 0.000 0.493 70 K N 1.625 122.131 120.400 0.177 0.000 2.276 70 K HA -0.011 4.304 4.320 -0.007 0.000 0.259 70 K C 1.216 177.804 176.600 -0.020 0.000 1.001 70 K CA -0.080 56.217 56.287 0.017 0.000 0.927 70 K CB 0.830 33.253 32.500 -0.130 0.000 0.969 70 K HN 0.574 nan 8.250 nan 0.000 0.490 71 S N 1.658 117.327 115.700 -0.050 0.000 2.387 71 S HA -0.199 4.267 4.470 -0.007 0.000 0.230 71 S C 1.472 176.038 174.600 -0.057 0.000 1.035 71 S CA 2.020 60.207 58.200 -0.021 0.000 1.014 71 S CB -0.259 62.925 63.200 -0.026 0.000 0.836 71 S HN 0.707 nan 8.310 nan 0.000 0.466 72 E N -1.087 118.975 120.200 -0.230 0.000 2.515 72 E HA -0.116 4.230 4.350 -0.007 0.000 0.201 72 E C 0.347 176.802 176.600 -0.242 0.000 1.071 72 E CA 0.747 56.963 56.400 -0.305 0.000 0.880 72 E CB -0.332 29.065 29.700 -0.505 0.000 0.828 72 E HN 0.853 nan 8.360 nan 0.000 0.540 73 Y N 0.537 120.868 120.300 0.053 0.000 2.706 73 Y HA 0.176 4.722 4.550 -0.007 0.000 0.255 73 Y C 0.239 176.296 175.900 0.261 0.000 1.163 73 Y CA -1.174 57.010 58.100 0.141 0.000 1.174 73 Y CB 0.696 39.213 38.460 0.095 0.000 1.200 73 Y HN -0.052 nan 8.280 nan 0.000 0.544 74 D N 0.857 121.448 120.400 0.318 0.000 2.426 74 D HA -0.087 4.548 4.640 -0.007 0.000 0.261 74 D C 0.725 177.282 176.300 0.427 0.000 1.245 74 D CA 0.601 54.788 54.000 0.311 0.000 0.917 74 D CB 0.281 41.219 40.800 0.231 0.000 1.123 74 D HN 0.160 nan 8.370 nan 0.000 0.508 75 F N 2.397 122.448 119.950 0.169 0.000 2.333 75 F HA -0.083 4.439 4.527 -0.008 0.000 0.300 75 F C 2.310 178.207 175.800 0.162 0.000 1.083 75 F CA 0.769 58.875 58.000 0.177 0.000 1.395 75 F CB -0.440 38.694 39.000 0.224 0.000 1.056 75 F HN 0.512 nan 8.300 nan 0.000 0.529 76 A N -1.393 121.642 122.820 0.358 0.000 2.267 76 A HA 0.121 4.437 4.320 -0.007 0.000 0.213 76 A C 1.305 179.031 177.584 0.237 0.000 1.192 76 A CA 0.243 52.452 52.037 0.287 0.000 0.851 76 A CB -0.534 18.665 19.000 0.332 0.000 0.881 76 A HN 0.115 nan 8.150 nan 0.000 0.494 77 S N 1.322 117.164 115.700 0.238 0.000 2.558 77 S HA 0.126 4.592 4.470 -0.007 0.000 0.293 77 S C -0.832 173.805 174.600 0.063 0.000 1.292 77 S CA -0.496 57.817 58.200 0.188 0.000 1.063 77 S CB 0.715 64.017 63.200 0.170 0.000 0.831 77 S HN 0.318 nan 8.310 nan 0.000 0.499 78 P HA -0.039 nan 4.420 nan 0.000 0.223 78 P C 0.096 177.394 177.300 -0.004 0.000 1.151 78 P CA 0.462 63.529 63.100 -0.055 0.000 0.787 78 P CB -0.126 31.534 31.700 -0.068 0.000 0.788 79 D N 1.078 121.498 120.400 0.033 0.000 2.346 79 D HA -0.019 4.616 4.640 -0.007 0.000 0.260 79 D C 1.258 177.578 176.300 0.033 0.000 1.252 79 D CA -0.040 53.980 54.000 0.035 0.000 0.895 79 D CB 0.695 41.524 40.800 0.049 0.000 1.097 79 D HN -0.169 nan 8.370 nan 0.000 0.489 80 K N 2.238 122.649 120.400 0.018 0.000 2.147 80 K HA -0.137 4.179 4.320 -0.007 0.000 0.205 80 K C 1.657 178.271 176.600 0.024 0.000 1.049 80 K CA 1.041 57.335 56.287 0.012 0.000 0.936 80 K CB 0.008 32.508 32.500 0.001 0.000 0.722 80 K HN 0.510 nan 8.250 nan 0.000 0.446 81 S N -0.394 115.325 115.700 0.032 0.000 2.428 81 S HA -0.059 4.407 4.470 -0.007 0.000 0.230 81 S C 2.075 176.715 174.600 0.068 0.000 1.014 81 S CA 0.927 59.153 58.200 0.043 0.000 0.957 81 S CB -0.276 62.946 63.200 0.038 0.000 0.784 81 S HN 0.035 nan 8.310 nan 0.000 0.499 82 V N 2.363 122.322 119.914 0.074 0.000 2.453 82 V HA -0.050 4.066 4.120 -0.007 0.000 0.247 82 V C 2.905 179.089 176.094 0.150 0.000 1.048 82 V CA 1.630 63.995 62.300 0.108 0.000 1.049 82 V CB -0.700 31.184 31.823 0.101 0.000 0.672 82 V HN 0.474 nan 8.190 nan 0.000 0.457 83 R N 0.151 120.712 120.500 0.101 0.000 2.066 83 R HA -0.138 4.198 4.340 -0.007 0.000 0.232 83 R C 2.029 178.339 176.300 0.016 0.000 1.131 83 R CA 1.699 57.836 56.100 0.061 0.000 0.955 83 R CB -0.535 29.764 30.300 -0.003 0.000 0.851 83 R HN 0.478 nan 8.270 nan 0.000 0.432 84 D N 0.892 121.307 120.400 0.024 0.000 2.144 84 D HA -0.103 4.532 4.640 -0.007 0.000 0.199 84 D C 1.805 178.152 176.300 0.079 0.000 0.984 84 D CA 1.413 55.424 54.000 0.019 0.000 0.834 84 D CB -0.226 40.587 40.800 0.021 0.000 0.955 84 D HN 0.230 nan 8.370 nan 0.000 0.465 85 A N 0.628 123.535 122.820 0.145 0.000 1.933 85 A HA 0.007 4.323 4.320 -0.007 0.000 0.218 85 A C 2.343 180.111 177.584 0.307 0.000 1.175 85 A CA 1.990 54.171 52.037 0.240 0.000 0.628 85 A CB -0.972 18.198 19.000 0.283 0.000 0.814 85 A HN 0.307 nan 8.150 nan 0.000 0.444 86 G N -0.392 108.619 108.800 0.351 0.000 2.404 86 G HA2 -0.165 3.791 3.960 -0.007 0.000 0.214 86 G HA3 -0.165 3.791 3.960 -0.007 0.000 0.214 86 G C 1.805 176.901 174.900 0.328 0.000 1.189 86 G CA 2.087 47.437 45.100 0.416 0.000 0.789 86 G HN 0.668 nan 8.290 nan 0.000 0.533 87 T N -0.494 114.110 114.554 0.083 0.000 2.720 87 T HA -0.101 4.244 4.350 -0.007 0.000 0.268 87 T C 2.007 176.740 174.700 0.056 0.000 1.037 87 T CA 1.723 63.807 62.100 -0.025 0.000 1.144 87 T CB -0.240 68.512 68.868 -0.193 0.000 0.864 87 T HN 0.199 nan 8.240 nan 0.000 0.444 88 E N 0.334 120.567 120.200 0.054 0.000 2.106 88 E HA -0.069 4.276 4.350 -0.007 0.000 0.192 88 E C 1.818 178.441 176.600 0.037 0.000 0.984 88 E CA 1.118 57.546 56.400 0.046 0.000 0.806 88 E CB -0.523 29.217 29.700 0.065 0.000 0.750 88 E HN 0.816 nan 8.360 nan 0.000 0.458 89 Y N 1.219 121.438 120.300 -0.136 0.000 2.145 89 Y HA -0.228 4.318 4.550 -0.007 0.000 0.286 89 Y C 2.292 178.062 175.900 -0.218 0.000 1.145 89 Y CA 1.324 59.244 58.100 -0.299 0.000 1.148 89 Y CB -0.129 37.824 38.460 -0.845 0.000 0.981 89 Y HN -0.200 nan 8.280 nan 0.000 0.507 90 V N 1.033 120.875 119.914 -0.120 0.000 2.490 90 V HA -0.313 3.803 4.120 -0.007 0.000 0.250 90 V C 2.160 178.145 176.094 -0.181 0.000 1.061 90 V CA 2.201 64.434 62.300 -0.112 0.000 1.064 90 V CB -0.573 31.463 31.823 0.354 0.000 0.670 90 V HN 0.384 nan 8.190 nan 0.000 0.461 91 K N -0.306 120.043 120.400 -0.084 0.000 2.097 91 K HA -0.120 4.196 4.320 -0.007 0.000 0.206 91 K C 2.377 178.913 176.600 -0.107 0.000 1.049 91 K CA 1.206 57.457 56.287 -0.062 0.000 0.933 91 K CB -0.192 32.295 32.500 -0.021 0.000 0.717 91 K HN 0.417 nan 8.250 nan 0.000 0.442 92 R N 0.603 120.998 120.500 -0.175 0.000 2.092 92 R HA -0.026 4.310 4.340 -0.007 0.000 0.231 92 R C 2.310 178.453 176.300 -0.262 0.000 1.119 92 R CA 0.856 56.864 56.100 -0.153 0.000 0.970 92 R CB -0.282 29.949 30.300 -0.115 0.000 0.864 92 R HN 0.177 nan 8.270 nan 0.000 0.440 93 L N 0.655 121.571 121.223 -0.512 0.000 2.093 93 L HA -0.166 4.170 4.340 -0.007 0.000 0.208 93 L C 2.347 178.957 176.870 -0.433 0.000 1.085 93 L CA 1.124 55.653 54.840 -0.520 0.000 0.755 93 L CB -0.385 41.293 42.059 -0.634 0.000 0.904 93 L HN 0.198 nan 8.230 nan 0.000 0.435 94 L N -0.547 120.405 121.223 -0.453 0.000 2.131 94 L HA -0.220 4.116 4.340 -0.007 0.000 0.210 94 L C 2.173 178.928 176.870 -0.192 0.000 1.092 94 L CA 0.855 55.495 54.840 -0.333 0.000 0.759 94 L CB -0.558 41.431 42.059 -0.117 0.000 0.903 94 L HN 0.284 nan 8.230 nan 0.000 0.435 95 D N 0.128 120.476 120.400 -0.085 0.000 2.084 95 D HA -0.188 4.448 4.640 -0.007 0.000 0.194 95 D C 1.790 178.027 176.300 -0.106 0.000 0.990 95 D CA 1.260 55.224 54.000 -0.058 0.000 0.826 95 D CB -0.203 40.621 40.800 0.040 0.000 0.971 95 D HN 0.253 nan 8.370 nan 0.000 0.453 96 D N -0.010 120.354 120.400 -0.060 0.000 2.123 96 D HA -0.121 4.515 4.640 -0.007 0.000 0.196 96 D C 2.273 178.532 176.300 -0.068 0.000 0.992 96 D CA 0.529 54.530 54.000 0.003 0.000 0.833 96 D CB -0.536 40.336 40.800 0.120 0.000 0.954 96 D HN 0.215 nan 8.370 nan 0.000 0.455 97 C N 0.246 119.457 119.300 -0.148 0.000 2.413 97 C HA -0.179 4.277 4.460 -0.007 0.000 0.277 97 C C 2.597 177.472 174.990 -0.192 0.000 1.228 97 C CA 0.858 59.779 59.018 -0.162 0.000 1.731 97 C CB -1.222 26.406 27.740 -0.188 0.000 2.042 97 C HN 0.473 nan 8.230 nan 0.000 0.468 98 H N 0.525 119.330 119.070 -0.441 0.000 2.289 98 H HA -0.159 4.393 4.556 -0.008 0.000 0.296 98 H C 2.032 177.195 175.328 -0.276 0.000 1.091 98 H CA 2.134 57.865 56.048 -0.528 0.000 1.274 98 H CB -0.620 28.467 29.762 -1.125 0.000 1.364 98 H HN 0.446 nan 8.280 nan 0.000 0.490 99 L N -0.209 120.844 121.223 -0.283 0.000 2.043 99 L HA -0.175 4.161 4.340 -0.007 0.000 0.212 99 L C 1.889 178.642 176.870 -0.195 0.000 1.075 99 L CA 1.592 56.297 54.840 -0.226 0.000 0.752 99 L CB -0.222 41.790 42.059 -0.078 0.000 0.891 99 L HN 0.367 nan 8.230 nan 0.000 0.432 100 L N -0.124 121.008 121.223 -0.150 0.000 2.552 100 L HA 0.094 4.429 4.340 -0.007 0.000 0.227 100 L C 1.410 178.196 176.870 -0.139 0.000 1.146 100 L CA 0.536 55.302 54.840 -0.122 0.000 0.858 100 L CB -0.632 41.349 42.059 -0.130 0.000 0.969 100 L HN 0.567 nan 8.230 nan 0.000 0.451 101 G N 0.734 109.421 108.800 -0.189 0.000 2.221 101 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.265 101 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.265 101 G C 0.318 175.163 174.900 -0.092 0.000 1.041 101 G CA 0.128 45.138 45.100 -0.150 0.000 0.807 101 G HN 0.502 nan 8.290 nan 0.000 0.502 102 A N 0.579 123.342 122.820 -0.095 0.000 2.409 102 A HA 0.693 5.008 4.320 -0.007 0.000 0.267 102 A C 0.107 177.675 177.584 -0.026 0.000 1.127 102 A CA -0.524 51.474 52.037 -0.065 0.000 0.795 102 A CB 0.721 19.676 19.000 -0.075 0.000 1.061 102 A HN 0.222 nan 8.150 nan 0.000 0.502 103 P HA 0.011 nan 4.420 nan 0.000 0.220 103 P C 0.138 177.452 177.300 0.024 0.000 1.152 103 P CA 0.874 63.981 63.100 0.011 0.000 0.812 103 P CB 0.144 31.848 31.700 0.007 0.000 0.792 104 V N 0.212 120.121 119.914 -0.008 0.000 2.823 104 V HA 0.424 4.539 4.120 -0.007 0.000 0.312 104 V C -0.948 175.159 176.094 0.021 0.000 1.072 104 V CA -0.713 61.580 62.300 -0.013 0.000 0.937 104 V CB 2.333 34.079 31.823 -0.129 0.000 1.013 104 V HN -0.110 nan 8.190 nan 0.000 0.430 105 F N 3.667 123.522 119.950 -0.159 0.000 2.532 105 F HA 0.841 5.363 4.527 -0.007 0.000 0.365 105 F C 0.084 175.720 175.800 -0.274 0.000 1.112 105 F CA -0.676 57.186 58.000 -0.230 0.000 1.082 105 F CB 0.587 39.417 39.000 -0.284 0.000 1.319 105 F HN 0.656 nan 8.300 nan 0.000 0.457 106 A N 3.130 125.643 122.820 -0.511 0.000 2.373 106 A HA 1.001 5.317 4.320 -0.007 0.000 0.291 106 A C 0.509 177.800 177.584 -0.488 0.000 1.171 106 A CA -0.224 51.552 52.037 -0.435 0.000 0.922 106 A CB 0.474 19.364 19.000 -0.184 0.000 1.400 106 A HN 1.881 nan 8.150 nan 0.000 0.474 107 G N -1.965 106.645 108.800 -0.317 0.000 2.512 107 G HA2 0.075 4.030 3.960 -0.007 0.000 0.210 107 G HA3 0.075 4.030 3.960 -0.007 0.000 0.210 107 G C -0.644 174.064 174.900 -0.319 0.000 1.295 107 G CA -0.311 44.599 45.100 -0.316 0.000 0.934 107 G HN 1.141 nan 8.290 nan 0.000 0.554 108 L N 2.507 123.489 121.223 -0.403 0.000 2.384 108 L HA 0.273 4.609 4.340 -0.007 0.000 0.258 108 L C 2.225 178.844 176.870 -0.417 0.000 1.266 108 L CA 1.500 56.070 54.840 -0.450 0.000 1.162 108 L CB -1.061 40.729 42.059 -0.449 0.000 1.375 108 L HN 0.946 nan 8.230 nan 0.000 0.420 109 T N -2.986 111.382 114.554 -0.311 0.000 3.107 109 T HA 0.003 4.349 4.350 -0.007 0.000 0.249 109 T C 0.998 175.575 174.700 -0.205 0.000 1.096 109 T CA 0.017 61.924 62.100 -0.321 0.000 1.012 109 T CB -0.238 68.286 68.868 -0.572 0.000 0.977 109 T HN 0.361 nan 8.240 nan 0.000 0.527 110 F N 0.489 120.198 119.950 -0.403 0.000 2.798 110 F HA 0.640 5.163 4.527 -0.007 0.000 0.328 110 F C 0.266 175.889 175.800 -0.295 0.000 1.098 110 F CA -2.137 55.617 58.000 -0.410 0.000 1.172 110 F CB -0.433 38.445 39.000 -0.203 0.000 1.072 110 F HN 0.423 nan 8.300 nan 0.000 0.555 111 C N -0.288 118.529 119.300 -0.805 0.000 3.320 111 C HA 0.896 5.351 4.460 -0.007 0.000 0.335 111 C C -0.009 174.821 174.990 -0.267 0.000 1.430 111 C CA -1.003 57.734 59.018 -0.467 0.000 1.271 111 C CB 0.977 28.330 27.740 -0.646 0.000 1.609 111 C HN 0.619 nan 8.230 nan 0.000 0.457 112 A N 0.022 122.801 122.820 -0.068 0.000 2.363 112 A HA 0.649 4.964 4.320 -0.007 0.000 0.270 112 A C -1.107 176.540 177.584 0.105 0.000 1.121 112 A CA 0.082 52.146 52.037 0.046 0.000 0.800 112 A CB 0.162 19.218 19.000 0.094 0.000 1.052 112 A HN 1.482 nan 8.150 nan 0.000 0.493 113 W N 5.226 126.479 121.300 -0.078 0.000 2.781 113 W HA 0.615 5.272 4.660 -0.006 0.000 0.333 113 W C -2.493 174.019 176.519 -0.012 0.000 1.047 113 W CA -1.793 55.517 57.345 -0.058 0.000 1.236 113 W CB 1.610 31.011 29.460 -0.098 0.000 1.394 113 W HN 0.594 nan 8.180 nan 0.000 0.466 114 P HA 0.412 nan 4.420 nan 0.000 0.281 114 P C -1.792 175.458 177.300 -0.085 0.000 1.264 114 P CA -0.357 62.468 63.100 -0.459 0.000 0.824 114 P CB 2.529 33.881 31.700 -0.580 0.000 1.092 115 Q N -0.011 119.831 119.800 0.071 0.000 2.426 115 Q HA 0.457 4.793 4.340 -0.007 0.000 0.278 115 Q C -1.633 174.491 176.000 0.207 0.000 1.007 115 Q CA -0.502 55.387 55.803 0.144 0.000 0.850 115 Q CB 1.808 30.684 28.738 0.229 0.000 1.427 115 Q HN 0.440 nan 8.270 nan 0.000 0.391 116 S N 2.843 118.562 115.700 0.031 0.000 2.578 116 S HA 0.648 5.114 4.470 -0.007 0.000 0.301 116 S C -2.619 171.621 174.600 -0.601 0.000 1.091 116 S CA -1.124 56.963 58.200 -0.188 0.000 1.032 116 S CB 1.619 64.740 63.200 -0.131 0.000 1.064 116 S HN 0.519 nan 8.310 nan 0.000 0.508 117 P HA 0.171 nan 4.420 nan 0.000 0.266 117 P C -2.561 174.264 177.300 -0.791 0.000 1.193 117 P CA -0.746 61.371 63.100 -1.638 0.000 0.770 117 P CB -0.520 30.386 31.700 -1.324 0.000 0.836 118 P HA 0.044 nan 4.420 nan 0.000 0.265 118 P C 0.917 178.065 177.300 -0.253 0.000 1.193 118 P CA 0.214 63.131 63.100 -0.305 0.000 0.765 118 P CB 0.229 31.825 31.700 -0.173 0.000 0.823 119 L N 1.639 122.766 121.223 -0.161 0.000 2.270 119 L HA -0.190 4.146 4.340 -0.007 0.000 0.217 119 L C 0.786 177.598 176.870 -0.097 0.000 1.107 119 L CA 1.459 56.226 54.840 -0.122 0.000 0.772 119 L CB -0.802 41.210 42.059 -0.078 0.000 0.902 119 L HN 0.486 nan 8.230 nan 0.000 0.439 120 D N -1.444 118.909 120.400 -0.079 0.000 3.010 120 D HA 0.132 4.768 4.640 -0.007 0.000 0.347 120 D C 0.019 176.299 176.300 -0.033 0.000 1.340 120 D CA -0.079 53.896 54.000 -0.041 0.000 0.858 120 D CB 0.395 41.190 40.800 -0.008 0.000 1.111 120 D HN -0.053 nan 8.370 nan 0.000 0.482 121 M N 1.409 120.951 119.600 -0.096 0.000 2.066 121 M HA 0.287 4.762 4.480 -0.007 0.000 0.340 121 M C -0.264 176.007 176.300 -0.048 0.000 1.053 121 M CA -0.306 54.938 55.300 -0.092 0.000 0.983 121 M CB 1.596 34.000 32.600 -0.328 0.000 1.520 121 M HN -0.168 nan 8.290 nan 0.000 0.428 122 K N 1.936 122.351 120.400 0.025 0.000 2.108 122 K HA 0.135 4.451 4.320 -0.007 0.000 0.204 122 K C 0.074 176.712 176.600 0.064 0.000 1.036 122 K CA 0.735 57.041 56.287 0.032 0.000 0.965 122 K CB 0.012 32.536 32.500 0.040 0.000 0.804 122 K HN 0.535 nan 8.250 nan 0.000 0.454 123 D N 0.423 120.890 120.400 0.110 0.000 2.217 123 D HA 0.101 4.736 4.640 -0.007 0.000 0.243 123 D C 0.013 176.460 176.300 0.244 0.000 1.054 123 D CA -0.362 53.723 54.000 0.142 0.000 0.838 123 D CB 1.267 42.139 40.800 0.120 0.000 1.162 123 D HN 0.149 nan 8.370 nan 0.000 0.472 124 K N 2.888 123.453 120.400 0.275 0.000 2.367 124 K HA 0.101 4.416 4.320 -0.007 0.000 0.194 124 K C 1.499 178.316 176.600 0.361 0.000 1.027 124 K CA -0.319 56.233 56.287 0.441 0.000 1.075 124 K CB 0.461 33.264 32.500 0.504 0.000 0.845 124 K HN 0.055 nan 8.250 nan 0.000 0.529 125 R N 2.178 122.815 120.500 0.228 0.000 2.096 125 R HA -0.065 4.271 4.340 -0.007 0.000 0.240 125 R C -0.976 175.408 176.300 0.140 0.000 1.139 125 R CA 1.586 57.775 56.100 0.148 0.000 0.952 125 R CB -1.310 29.047 30.300 0.095 0.000 0.854 125 R HN 0.236 nan 8.270 nan 0.000 0.436 126 P HA -0.125 nan 4.420 nan 0.000 0.218 126 P C 0.587 177.889 177.300 0.004 0.000 1.148 126 P CA 1.322 64.451 63.100 0.049 0.000 0.822 126 P CB -0.107 31.604 31.700 0.019 0.000 0.784 127 Y N -1.134 119.245 120.300 0.132 0.000 2.184 127 Y HA -0.130 4.416 4.550 -0.007 0.000 0.290 127 Y C 2.389 178.333 175.900 0.074 0.000 1.129 127 Y CA 0.926 59.103 58.100 0.129 0.000 1.144 127 Y CB -1.329 37.251 38.460 0.201 0.000 0.995 127 Y HN -0.283 nan 8.280 nan 0.000 0.513 128 V N 0.099 120.141 119.914 0.214 0.000 2.407 128 V HA -0.279 3.837 4.120 -0.007 0.000 0.248 128 V C 1.734 177.854 176.094 0.043 0.000 1.055 128 V CA 2.062 64.465 62.300 0.173 0.000 1.049 128 V CB -0.545 31.364 31.823 0.144 0.000 0.662 128 V HN 0.360 nan 8.190 nan 0.000 0.455 129 D N -0.083 120.320 120.400 0.005 0.000 2.117 129 D HA -0.125 4.511 4.640 -0.007 0.000 0.197 129 D C 2.446 178.715 176.300 -0.052 0.000 0.987 129 D CA 1.165 55.125 54.000 -0.066 0.000 0.829 129 D CB -0.251 40.524 40.800 -0.042 0.000 0.961 129 D HN 0.367 nan 8.370 nan 0.000 0.460 130 R N 0.505 121.003 120.500 -0.004 0.000 2.081 130 R HA -0.024 4.312 4.340 -0.007 0.000 0.235 130 R C 2.262 178.609 176.300 0.079 0.000 1.131 130 R CA 1.159 57.263 56.100 0.008 0.000 0.960 130 R CB -0.256 30.040 30.300 -0.006 0.000 0.856 130 R HN 0.097 nan 8.270 nan 0.000 0.436 131 A N 1.470 124.403 122.820 0.189 0.000 1.902 131 A HA -0.141 4.175 4.320 -0.007 0.000 0.217 131 A C 2.122 179.922 177.584 0.360 0.000 1.181 131 A CA 1.111 53.401 52.037 0.422 0.000 0.623 131 A CB -0.420 18.960 19.000 0.633 0.000 0.818 131 A HN 0.125 nan 8.150 nan 0.000 0.443 132 I N -0.151 120.375 120.570 -0.073 0.000 2.208 132 I HA -0.187 3.978 4.170 -0.007 0.000 0.245 132 I C 2.371 178.422 176.117 -0.110 0.000 1.097 132 I CA 1.416 62.488 61.300 -0.380 0.000 1.363 132 I CB -0.938 36.690 38.000 -0.621 0.000 1.051 132 I HN 0.353 nan 8.210 nan 0.000 0.413 133 E N 0.694 120.849 120.200 -0.075 0.000 2.106 133 E HA -0.107 4.239 4.350 -0.007 0.000 0.192 133 E C 2.374 178.928 176.600 -0.077 0.000 0.984 133 E CA 0.928 57.285 56.400 -0.072 0.000 0.806 133 E CB -0.115 29.543 29.700 -0.070 0.000 0.750 133 E HN 0.359 nan 8.360 nan 0.000 0.458 134 S N 0.511 116.164 115.700 -0.079 0.000 2.368 134 S HA -0.115 4.351 4.470 -0.007 0.000 0.225 134 S C 2.241 176.716 174.600 -0.208 0.000 1.030 134 S CA 1.147 59.161 58.200 -0.311 0.000 0.999 134 S CB -0.243 62.582 63.200 -0.625 0.000 0.844 134 S HN 0.066 nan 8.310 nan 0.000 0.459 135 V N 2.037 122.041 119.914 0.150 0.000 2.407 135 V HA -0.156 3.959 4.120 -0.007 0.000 0.248 135 V C 2.354 178.430 176.094 -0.031 0.000 1.055 135 V CA 1.581 64.001 62.300 0.198 0.000 1.049 135 V CB -0.664 31.341 31.823 0.304 0.000 0.662 135 V HN 0.384 nan 8.190 nan 0.000 0.455 136 R N -0.108 120.366 120.500 -0.042 0.000 2.152 136 R HA -0.070 4.265 4.340 -0.007 0.000 0.232 136 R C 2.373 178.626 176.300 -0.079 0.000 1.117 136 R CA 1.000 57.058 56.100 -0.071 0.000 0.981 136 R CB -0.275 29.982 30.300 -0.071 0.000 0.870 136 R HN 0.496 nan 8.270 nan 0.000 0.451 137 R N 0.293 120.738 120.500 -0.092 0.000 2.276 137 R HA -0.033 4.303 4.340 -0.007 0.000 0.203 137 R C 1.693 177.948 176.300 -0.076 0.000 1.017 137 R CA 1.141 57.184 56.100 -0.094 0.000 1.010 137 R CB 0.322 30.545 30.300 -0.129 0.000 0.900 137 R HN 0.213 nan 8.270 nan 0.000 0.469 138 V N -3.801 116.076 119.914 -0.062 0.000 3.398 138 V HA 0.164 4.280 4.120 -0.007 0.000 0.298 138 V C 1.376 177.445 176.094 -0.042 0.000 1.496 138 V CA -0.138 62.150 62.300 -0.020 0.000 1.044 138 V CB 0.171 32.045 31.823 0.085 0.000 0.880 138 V HN -0.031 nan 8.190 nan 0.000 0.443 139 I N 1.585 122.088 120.570 -0.113 0.000 2.454 139 I HA -0.085 4.081 4.170 -0.007 0.000 0.254 139 I C 2.322 178.410 176.117 -0.048 0.000 1.156 139 I CA 2.050 63.271 61.300 -0.131 0.000 1.433 139 I CB -0.229 37.679 38.000 -0.154 0.000 1.082 139 I HN 0.405 nan 8.210 nan 0.000 0.432 140 K N -0.234 120.132 120.400 -0.058 0.000 2.148 140 K HA -0.105 4.210 4.320 -0.007 0.000 0.204 140 K C 1.917 178.461 176.600 -0.092 0.000 1.050 140 K CA 1.385 57.633 56.287 -0.064 0.000 0.942 140 K CB 0.054 32.510 32.500 -0.073 0.000 0.724 140 K HN 0.254 nan 8.250 nan 0.000 0.446 141 V N 1.244 121.101 119.914 -0.094 0.000 2.427 141 V HA -0.209 3.907 4.120 -0.007 0.000 0.248 141 V C 2.412 178.449 176.094 -0.094 0.000 1.051 141 V CA 1.894 64.088 62.300 -0.177 0.000 1.048 141 V CB -0.515 31.249 31.823 -0.098 0.000 0.666 141 V HN 0.468 nan 8.190 nan 0.000 0.456 142 A N -0.137 122.724 122.820 0.069 0.000 1.897 142 A HA -0.185 4.130 4.320 -0.007 0.000 0.215 142 A C 2.158 179.818 177.584 0.126 0.000 1.181 142 A CA 1.569 53.717 52.037 0.185 0.000 0.620 142 A CB -0.398 18.777 19.000 0.292 0.000 0.821 142 A HN 0.596 nan 8.150 nan 0.000 0.443 143 E N 0.196 120.429 120.200 0.055 0.000 2.058 143 E HA -0.197 4.149 4.350 -0.007 0.000 0.194 143 E C 1.364 177.969 176.600 0.009 0.000 0.997 143 E CA 1.332 57.752 56.400 0.033 0.000 0.801 143 E CB -0.212 29.489 29.700 0.002 0.000 0.746 143 E HN 0.523 nan 8.360 nan 0.000 0.450 144 D N -0.191 120.168 120.400 -0.067 0.000 2.178 144 D HA -0.122 4.514 4.640 -0.007 0.000 0.202 144 D C 1.453 177.715 176.300 -0.063 0.000 0.974 144 D CA 1.011 54.940 54.000 -0.118 0.000 0.841 144 D CB -0.148 40.506 40.800 -0.242 0.000 0.953 144 D HN 0.348 nan 8.370 nan 0.000 0.478 145 Y N 0.158 120.437 120.300 -0.034 0.000 2.544 145 Y HA 0.121 4.666 4.550 -0.008 0.000 0.286 145 Y C 1.608 177.539 175.900 0.052 0.000 1.141 145 Y CA -0.005 58.082 58.100 -0.020 0.000 1.299 145 Y CB 0.516 38.964 38.460 -0.020 0.000 1.030 145 Y HN 0.001 nan 8.280 nan 0.000 0.543 146 G N 1.776 110.688 108.800 0.186 0.000 2.221 146 G HA2 -0.308 3.647 3.960 -0.007 0.000 0.265 146 G HA3 -0.308 3.647 3.960 -0.007 0.000 0.265 146 G C -0.296 174.686 174.900 0.137 0.000 1.041 146 G CA 0.103 45.284 45.100 0.135 0.000 0.807 146 G HN 0.344 nan 8.290 nan 0.000 0.502 147 I N 0.170 120.840 120.570 0.166 0.000 2.441 147 I HA 0.431 4.596 4.170 -0.007 0.000 0.295 147 I C 0.888 177.107 176.117 0.171 0.000 0.994 147 I CA -1.209 60.181 61.300 0.151 0.000 1.144 147 I CB 1.592 39.684 38.000 0.154 0.000 1.314 147 I HN -0.019 nan 8.210 nan 0.000 0.445 148 I N 5.740 126.398 120.570 0.146 0.000 2.533 148 I HA -0.043 4.123 4.170 -0.007 0.000 0.284 148 I C -0.662 175.590 176.117 0.225 0.000 1.109 148 I CA 0.095 61.495 61.300 0.167 0.000 1.412 148 I CB 0.195 38.270 38.000 0.124 0.000 1.396 148 I HN 0.466 nan 8.210 nan 0.000 0.543 149 Y N 7.343 127.732 120.300 0.147 0.000 2.700 149 Y HA 0.570 5.115 4.550 -0.008 0.000 0.333 149 Y C 0.281 176.238 175.900 0.095 0.000 1.036 149 Y CA -0.901 57.316 58.100 0.195 0.000 1.287 149 Y CB 0.460 39.050 38.460 0.217 0.000 1.132 149 Y HN 0.609 nan 8.280 nan 0.000 0.510 150 A N 6.203 129.051 122.820 0.046 0.000 2.327 150 A HA 0.626 4.942 4.320 -0.007 0.000 0.283 150 A C -1.074 176.469 177.584 -0.067 0.000 1.127 150 A CA -0.641 51.402 52.037 0.010 0.000 0.810 150 A CB 0.356 19.353 19.000 -0.006 0.000 1.066 150 A HN 0.783 nan 8.150 nan 0.000 0.492 151 L N 2.345 123.515 121.223 -0.089 0.000 2.294 151 L HA 0.381 4.716 4.340 -0.007 0.000 0.283 151 L C 0.374 177.147 176.870 -0.162 0.000 1.015 151 L CA -0.208 54.495 54.840 -0.229 0.000 0.831 151 L CB 1.208 42.877 42.059 -0.650 0.000 1.217 151 L HN 0.821 nan 8.230 nan 0.000 0.420 152 E N 2.399 122.580 120.200 -0.032 0.000 2.283 152 E HA 0.311 4.656 4.350 -0.007 0.000 0.278 152 E C -1.056 175.509 176.600 -0.058 0.000 1.027 152 E CA -0.624 55.718 56.400 -0.097 0.000 0.843 152 E CB 1.775 31.370 29.700 -0.174 0.000 1.062 152 E HN 0.291 nan 8.360 nan 0.000 0.401 153 V N 6.093 125.935 119.914 -0.120 0.000 2.348 153 V HA 0.169 4.285 4.120 -0.007 0.000 0.270 153 V C 0.284 176.247 176.094 -0.218 0.000 1.037 153 V CA -0.441 61.788 62.300 -0.118 0.000 0.872 153 V CB 0.607 32.368 31.823 -0.104 0.000 1.002 153 V HN 0.490 nan 8.190 nan 0.000 0.464 154 V N 2.745 122.475 119.914 -0.307 0.000 3.096 154 V HA 0.709 4.825 4.120 -0.007 0.000 0.319 154 V C 0.079 176.001 176.094 -0.285 0.000 1.103 154 V CA -1.152 60.736 62.300 -0.688 0.000 1.016 154 V CB 1.860 33.270 31.823 -0.688 0.000 1.090 154 V HN 0.885 nan 8.190 nan 0.000 0.449 155 N N 1.437 120.074 118.700 -0.105 0.000 2.371 155 N HA 0.125 4.860 4.740 -0.007 0.000 0.243 155 N C 1.054 176.539 175.510 -0.042 0.000 1.287 155 N CA 0.071 53.134 53.050 0.021 0.000 0.911 155 N CB 0.251 38.830 38.487 0.152 0.000 1.142 155 N HN 0.872 nan 8.380 nan 0.000 0.451 156 R N -0.585 119.789 120.500 -0.211 0.000 2.211 156 R HA -0.147 4.189 4.340 -0.007 0.000 0.240 156 R C 0.342 176.467 176.300 -0.291 0.000 1.144 156 R CA 1.432 57.351 56.100 -0.302 0.000 0.992 156 R CB -0.736 29.259 30.300 -0.510 0.000 0.869 156 R HN 0.561 nan 8.270 nan 0.000 0.462 157 F N 0.952 120.961 119.950 0.099 0.000 2.754 157 F HA 0.224 4.747 4.527 -0.008 0.000 0.297 157 F C 1.646 177.517 175.800 0.118 0.000 1.122 157 F CA 0.294 58.353 58.000 0.099 0.000 1.400 157 F CB 0.239 39.301 39.000 0.103 0.000 1.117 157 F HN 0.053 nan 8.300 nan 0.000 0.587 158 E N -1.463 118.910 120.200 0.288 0.000 2.413 158 E HA 0.106 4.451 4.350 -0.007 0.000 0.203 158 E C 0.758 177.514 176.600 0.259 0.000 0.957 158 E CA 0.174 56.742 56.400 0.280 0.000 0.950 158 E CB 0.705 30.687 29.700 0.469 0.000 0.957 158 E HN 0.091 nan 8.360 nan 0.000 0.497 159 Q N -1.309 118.617 119.800 0.211 0.000 2.737 159 Q HA 0.160 4.496 4.340 -0.007 0.000 0.307 159 Q C -1.164 174.992 176.000 0.261 0.000 0.905 159 Q CA -0.497 55.431 55.803 0.209 0.000 0.753 159 Q CB 1.198 29.959 28.738 0.039 0.000 1.463 159 Q HN 0.276 nan 8.270 nan 0.000 0.455 160 W N -0.017 121.270 121.300 -0.022 0.000 1.952 160 W HA 0.212 4.869 4.660 -0.005 0.000 0.236 160 W C 0.469 176.998 176.519 0.016 0.000 0.880 160 W CA 0.035 57.363 57.345 -0.028 0.000 1.095 160 W CB -0.312 29.116 29.460 -0.053 0.000 0.933 160 W HN 0.426 nan 8.180 nan 0.000 0.553 161 L N 2.002 122.929 121.223 -0.493 0.000 1.994 161 L HA -0.037 4.298 4.340 -0.007 0.000 0.208 161 L C 0.492 177.346 176.870 -0.027 0.000 1.071 161 L CA 1.630 56.272 54.840 -0.329 0.000 0.745 161 L CB -0.556 41.332 42.059 -0.286 0.000 0.892 161 L HN -0.149 nan 8.230 nan 0.000 0.431 162 C N -0.012 119.295 119.300 0.011 0.000 2.455 162 C HA 0.230 4.686 4.460 -0.007 0.000 0.321 162 C C 0.885 175.867 174.990 -0.013 0.000 1.102 162 C CA -0.893 58.133 59.018 0.013 0.000 1.413 162 C CB 0.266 27.986 27.740 -0.033 0.000 1.952 162 C HN 0.349 nan 8.230 nan 0.000 0.428 163 N N 1.090 119.777 118.700 -0.021 0.000 2.254 163 N HA 0.068 4.803 4.740 -0.007 0.000 0.190 163 N C -0.198 175.273 175.510 -0.065 0.000 1.107 163 N CA 0.226 53.247 53.050 -0.048 0.000 0.869 163 N CB 0.435 38.892 38.487 -0.049 0.000 0.983 163 N HN 0.847 nan 8.380 nan 0.000 0.487 164 D N -1.351 119.016 120.400 -0.056 0.000 2.559 164 D HA 0.381 5.016 4.640 -0.007 0.000 0.250 164 D C 0.565 176.831 176.300 -0.058 0.000 1.135 164 D CA -0.926 53.034 54.000 -0.066 0.000 0.955 164 D CB 0.700 41.461 40.800 -0.064 0.000 1.442 164 D HN -0.129 nan 8.370 nan 0.000 0.471 165 A N 0.569 123.355 122.820 -0.057 0.000 1.908 165 A HA -0.239 4.076 4.320 -0.007 0.000 0.218 165 A C 1.923 179.488 177.584 -0.031 0.000 1.181 165 A CA 2.241 54.251 52.037 -0.044 0.000 0.627 165 A CB -0.821 18.159 19.000 -0.033 0.000 0.818 165 A HN 0.666 nan 8.150 nan 0.000 0.445 166 K N -0.231 120.154 120.400 -0.025 0.000 2.032 166 K HA -0.223 4.092 4.320 -0.007 0.000 0.209 166 K C 1.947 178.547 176.600 -0.001 0.000 1.048 166 K CA 1.858 58.138 56.287 -0.012 0.000 0.927 166 K CB -0.218 32.275 32.500 -0.011 0.000 0.712 166 K HN 0.659 nan 8.250 nan 0.000 0.441 167 E N -0.219 119.979 120.200 -0.002 0.000 2.077 167 E HA -0.179 4.166 4.350 -0.007 0.000 0.193 167 E C 1.990 178.606 176.600 0.026 0.000 0.989 167 E CA 1.046 57.458 56.400 0.021 0.000 0.800 167 E CB -0.122 29.590 29.700 0.020 0.000 0.746 167 E HN 0.445 nan 8.360 nan 0.000 0.452 168 A N 1.046 123.845 122.820 -0.034 0.000 1.969 168 A HA -0.144 4.171 4.320 -0.007 0.000 0.218 168 A C 2.132 179.701 177.584 -0.025 0.000 1.169 168 A CA 0.927 52.906 52.037 -0.098 0.000 0.635 168 A CB -0.496 18.408 19.000 -0.160 0.000 0.810 168 A HN 0.127 nan 8.150 nan 0.000 0.445 169 I N -0.334 120.233 120.570 -0.005 0.000 2.252 169 I HA -0.245 3.920 4.170 -0.007 0.000 0.245 169 I C 2.935 179.072 176.117 0.033 0.000 1.102 169 I CA 1.048 62.355 61.300 0.011 0.000 1.385 169 I CB -0.272 37.731 38.000 0.005 0.000 1.064 169 I HN 0.333 nan 8.210 nan 0.000 0.414 170 A N 0.392 123.236 122.820 0.039 0.000 1.933 170 A HA -0.236 4.079 4.320 -0.007 0.000 0.218 170 A C 2.215 179.827 177.584 0.047 0.000 1.175 170 A CA 1.326 53.382 52.037 0.032 0.000 0.628 170 A CB -0.886 18.130 19.000 0.026 0.000 0.814 170 A HN 0.421 nan 8.150 nan 0.000 0.444 171 F N 0.959 120.861 119.950 -0.081 0.000 2.075 171 F HA -0.062 4.460 4.527 -0.008 0.000 0.297 171 F C 2.568 178.307 175.800 -0.101 0.000 1.113 171 F CA 1.184 59.121 58.000 -0.104 0.000 1.218 171 F CB -0.569 38.317 39.000 -0.190 0.000 0.984 171 F HN 0.239 nan 8.300 nan 0.000 0.472 172 A N -0.235 122.723 122.820 0.231 0.000 1.933 172 A HA -0.191 4.124 4.320 -0.007 0.000 0.218 172 A C 1.938 179.553 177.584 0.051 0.000 1.175 172 A CA 1.968 54.085 52.037 0.133 0.000 0.628 172 A CB -0.950 18.090 19.000 0.066 0.000 0.814 172 A HN 0.442 nan 8.150 nan 0.000 0.444 173 D N -0.012 120.403 120.400 0.025 0.000 2.178 173 D HA 0.006 4.641 4.640 -0.007 0.000 0.202 173 D C 2.173 178.455 176.300 -0.031 0.000 0.974 173 D CA 1.284 55.283 54.000 -0.001 0.000 0.841 173 D CB -0.301 40.498 40.800 -0.002 0.000 0.953 173 D HN 0.441 nan 8.370 nan 0.000 0.478 174 A N 0.553 123.333 122.820 -0.067 0.000 1.873 174 A HA -0.108 4.207 4.320 -0.007 0.000 0.215 174 A C 2.486 180.005 177.584 -0.108 0.000 1.186 174 A CA 1.013 52.980 52.037 -0.116 0.000 0.616 174 A CB -0.707 18.164 19.000 -0.216 0.000 0.823 174 A HN 0.131 nan 8.150 nan 0.000 0.442 175 V N 0.492 120.346 119.914 -0.101 0.000 2.407 175 V HA -0.188 3.927 4.120 -0.007 0.000 0.248 175 V C 0.958 177.028 176.094 -0.039 0.000 1.055 175 V CA 1.451 63.712 62.300 -0.064 0.000 1.049 175 V CB -1.100 30.721 31.823 -0.003 0.000 0.662 175 V HN 0.730 nan 8.190 nan 0.000 0.455 176 D N 0.940 121.326 120.400 -0.022 0.000 3.003 176 D HA -0.177 4.459 4.640 -0.007 0.000 0.223 176 D C -0.124 176.171 176.300 -0.009 0.000 1.204 176 D CA 1.109 55.102 54.000 -0.012 0.000 0.828 176 D CB -0.741 40.047 40.800 -0.021 0.000 0.918 176 D HN 0.587 nan 8.370 nan 0.000 0.401 177 S N 1.578 117.280 115.700 0.004 0.000 2.549 177 S HA 0.716 5.181 4.470 -0.007 0.000 0.280 177 S C -2.098 172.518 174.600 0.027 0.000 1.109 177 S CA -1.135 57.069 58.200 0.007 0.000 0.905 177 S CB 2.123 65.321 63.200 -0.004 0.000 1.081 177 S HN -0.060 nan 8.310 nan 0.000 0.477 178 P HA 0.171 nan 4.420 nan 0.000 0.226 178 P C 0.768 178.106 177.300 0.063 0.000 1.153 178 P CA 0.814 63.938 63.100 0.041 0.000 0.777 178 P CB 0.143 31.862 31.700 0.032 0.000 0.794 179 A N -1.937 120.926 122.820 0.072 0.000 2.115 179 A HA 0.058 4.373 4.320 -0.007 0.000 0.211 179 A C 0.958 178.638 177.584 0.160 0.000 1.169 179 A CA 0.097 52.205 52.037 0.118 0.000 0.787 179 A CB -0.748 18.329 19.000 0.128 0.000 0.858 179 A HN 0.300 nan 8.150 nan 0.000 0.474 180 C N 2.620 121.990 119.300 0.117 0.000 2.349 180 C HA 0.577 5.033 4.460 -0.007 0.000 0.348 180 C C -0.137 174.923 174.990 0.116 0.000 1.223 180 C CA -0.744 58.356 59.018 0.137 0.000 1.746 180 C CB -1.097 26.687 27.740 0.073 0.000 2.360 180 C HN 0.376 nan 8.230 nan 0.000 0.533 181 K N 4.051 124.530 120.400 0.131 0.000 2.378 181 K HA 0.663 4.979 4.320 -0.007 0.000 0.244 181 K C -0.786 175.841 176.600 0.045 0.000 1.039 181 K CA -0.603 55.739 56.287 0.093 0.000 0.863 181 K CB 1.513 34.086 32.500 0.123 0.000 1.326 181 K HN 0.410 nan 8.250 nan 0.000 0.460 182 V N 1.041 120.970 119.914 0.025 0.000 2.713 182 V HA 0.320 4.436 4.120 -0.007 0.000 0.307 182 V C -0.197 175.891 176.094 -0.011 0.000 1.052 182 V CA -0.635 61.647 62.300 -0.030 0.000 0.967 182 V CB 1.566 33.368 31.823 -0.035 0.000 1.019 182 V HN 0.605 nan 8.190 nan 0.000 0.459 183 Q N 3.123 122.887 119.800 -0.060 0.000 2.292 183 Q HA 0.597 4.933 4.340 -0.007 0.000 0.270 183 Q C -1.941 173.979 176.000 -0.134 0.000 1.024 183 Q CA -0.527 55.231 55.803 -0.076 0.000 0.768 183 Q CB 1.868 30.544 28.738 -0.103 0.000 1.250 183 Q HN 0.680 nan 8.270 nan 0.000 0.447 184 L N 2.185 123.316 121.223 -0.154 0.000 2.322 184 L HA 0.599 4.934 4.340 -0.007 0.000 0.269 184 L C -0.577 175.975 176.870 -0.531 0.000 1.012 184 L CA -0.852 53.850 54.840 -0.231 0.000 0.815 184 L CB 1.836 43.862 42.059 -0.056 0.000 1.295 184 L HN 0.644 nan 8.230 nan 0.000 0.438 185 D N -0.220 119.980 120.400 -0.334 0.000 2.696 185 D HA 0.124 4.759 4.640 -0.007 0.000 0.251 185 D C 0.888 177.106 176.300 -0.135 0.000 1.188 185 D CA -0.266 53.590 54.000 -0.239 0.000 0.876 185 D CB 2.099 42.987 40.800 0.146 0.000 1.334 185 D HN 0.681 nan 8.370 nan 0.000 0.540 186 T N 1.554 116.022 114.554 -0.145 0.000 2.737 186 T HA -0.230 4.116 4.350 -0.007 0.000 0.269 186 T C 1.859 176.641 174.700 0.137 0.000 1.040 186 T CA 0.869 63.019 62.100 0.084 0.000 1.142 186 T CB -0.503 68.455 68.868 0.151 0.000 0.861 186 T HN 0.406 nan 8.240 nan 0.000 0.456 187 F N 2.471 122.392 119.950 -0.048 0.000 2.102 187 F HA -0.089 4.433 4.527 -0.008 0.000 0.298 187 F C 2.529 178.222 175.800 -0.178 0.000 1.105 187 F CA 1.510 59.435 58.000 -0.125 0.000 1.239 187 F CB -0.600 38.260 39.000 -0.234 0.000 0.991 187 F HN 0.212 nan 8.300 nan 0.000 0.474 188 H N -0.231 118.724 119.070 -0.192 0.000 2.428 188 H HA -0.026 4.525 4.556 -0.008 0.000 0.296 188 H C 2.318 177.491 175.328 -0.259 0.000 1.062 188 H CA 1.678 57.542 56.048 -0.305 0.000 1.350 188 H CB -0.445 29.251 29.762 -0.111 0.000 1.403 188 H HN 0.370 nan 8.280 nan 0.000 0.533 189 M N 0.444 119.977 119.600 -0.111 0.000 2.117 189 M HA -0.159 4.316 4.480 -0.007 0.000 0.262 189 M C 2.142 178.200 176.300 -0.405 0.000 1.065 189 M CA 1.309 56.462 55.300 -0.245 0.000 1.114 189 M CB -0.285 32.185 32.600 -0.217 0.000 1.361 189 M HN 0.108 nan 8.290 nan 0.000 0.408 190 N N 0.840 119.393 118.700 -0.246 0.000 2.348 190 N HA -0.120 4.616 4.740 -0.007 0.000 0.185 190 N C 1.174 176.571 175.510 -0.188 0.000 1.019 190 N CA 1.304 54.263 53.050 -0.152 0.000 0.880 190 N CB -0.064 38.450 38.487 0.046 0.000 0.965 190 N HN 0.371 nan 8.380 nan 0.000 0.437 191 I N -0.898 119.536 120.570 -0.227 0.000 2.810 191 I HA 0.040 4.206 4.170 -0.007 0.000 0.262 191 I C 1.697 177.723 176.117 -0.151 0.000 1.131 191 I CA 0.425 61.626 61.300 -0.164 0.000 1.453 191 I CB 0.026 37.925 38.000 -0.168 0.000 1.161 191 I HN 0.016 nan 8.210 nan 0.000 0.444 192 E N 0.563 120.658 120.200 -0.175 0.000 2.251 192 E HA 0.100 4.446 4.350 -0.007 0.000 0.194 192 E C 0.346 176.842 176.600 -0.173 0.000 0.964 192 E CA 0.408 56.716 56.400 -0.154 0.000 0.868 192 E CB 0.223 29.846 29.700 -0.129 0.000 0.828 192 E HN 0.343 nan 8.360 nan 0.000 0.481 193 E N 0.945 120.994 120.200 -0.251 0.000 2.259 193 E HA 0.047 4.393 4.350 -0.007 0.000 0.281 193 E C 0.766 177.199 176.600 -0.278 0.000 1.027 193 E CA -0.014 56.223 56.400 -0.272 0.000 0.838 193 E CB 1.705 31.187 29.700 -0.363 0.000 1.066 193 E HN -0.072 nan 8.360 nan 0.000 0.401 194 T N 1.078 115.528 114.554 -0.175 0.000 2.951 194 T HA -0.086 4.260 4.350 -0.007 0.000 0.268 194 T C 0.620 175.251 174.700 -0.116 0.000 1.073 194 T CA 0.914 62.940 62.100 -0.123 0.000 1.134 194 T CB 0.187 69.012 68.868 -0.071 0.000 0.884 194 T HN 0.285 nan 8.240 nan 0.000 0.479 195 S N -0.735 114.881 115.700 -0.139 0.000 2.720 195 S HA 0.466 4.932 4.470 -0.007 0.000 0.278 195 S C 0.116 174.675 174.600 -0.069 0.000 1.172 195 S CA -0.805 57.362 58.200 -0.055 0.000 1.019 195 S CB 0.177 63.379 63.200 0.002 0.000 1.049 195 S HN 0.179 nan 8.310 nan 0.000 0.483 196 F N 3.475 123.405 119.950 -0.033 0.000 2.046 196 F HA -0.003 4.519 4.527 -0.007 0.000 0.297 196 F C 2.654 178.448 175.800 -0.011 0.000 1.123 196 F CA 1.892 59.877 58.000 -0.025 0.000 1.199 196 F CB -0.398 38.575 39.000 -0.044 0.000 0.972 196 F HN 0.613 nan 8.300 nan 0.000 0.474 197 R N 0.625 121.246 120.500 0.203 0.000 2.094 197 R HA -0.208 4.128 4.340 -0.007 0.000 0.239 197 R C 1.936 178.271 176.300 0.058 0.000 1.137 197 R CA 2.291 58.452 56.100 0.102 0.000 0.943 197 R CB -0.554 29.792 30.300 0.077 0.000 0.850 197 R HN 0.173 nan 8.270 nan 0.000 0.433 198 D N 0.010 120.435 120.400 0.042 0.000 2.123 198 D HA -0.166 4.469 4.640 -0.007 0.000 0.196 198 D C 1.721 178.026 176.300 0.007 0.000 0.992 198 D CA 1.637 55.648 54.000 0.017 0.000 0.833 198 D CB -0.322 40.480 40.800 0.004 0.000 0.954 198 D HN 0.461 nan 8.370 nan 0.000 0.455 199 A N 0.797 123.617 122.820 0.000 0.000 1.898 199 A HA -0.128 4.188 4.320 -0.007 0.000 0.216 199 A C 2.160 179.753 177.584 0.016 0.000 1.181 199 A CA 0.801 52.833 52.037 -0.009 0.000 0.620 199 A CB -0.376 18.598 19.000 -0.043 0.000 0.819 199 A HN 0.119 nan 8.150 nan 0.000 0.442 200 I N -0.057 120.536 120.570 0.039 0.000 2.353 200 I HA -0.154 4.012 4.170 -0.007 0.000 0.248 200 I C 2.358 178.474 176.117 -0.003 0.000 1.119 200 I CA 1.016 62.329 61.300 0.023 0.000 1.417 200 I CB -1.281 36.725 38.000 0.010 0.000 1.078 200 I HN 0.286 nan 8.210 nan 0.000 0.421 201 L N 0.696 121.924 121.223 0.008 0.000 2.141 201 L HA -0.106 4.230 4.340 -0.007 0.000 0.209 201 L C 2.557 179.431 176.870 0.007 0.000 1.094 201 L CA 1.079 55.923 54.840 0.007 0.000 0.763 201 L CB -0.629 41.437 42.059 0.013 0.000 0.908 201 L HN 0.153 nan 8.230 nan 0.000 0.437 202 A N -1.543 121.281 122.820 0.006 0.000 2.216 202 A HA -0.130 4.185 4.320 -0.007 0.000 0.214 202 A C 1.924 179.512 177.584 0.006 0.000 1.160 202 A CA 0.913 52.952 52.037 0.004 0.000 0.725 202 A CB -0.752 18.247 19.000 -0.001 0.000 0.784 202 A HN 0.561 nan 8.150 nan 0.000 0.472 203 C N -0.312 118.991 119.300 0.005 0.000 2.974 203 C HA 0.239 4.694 4.460 -0.007 0.000 0.282 203 C C 1.015 176.016 174.990 0.019 0.000 1.292 203 C CA -0.736 58.286 59.018 0.007 0.000 1.710 203 C CB -1.581 26.156 27.740 -0.004 0.000 2.036 203 C HN 0.561 nan 8.230 nan 0.000 0.629 204 K N 1.165 121.578 120.400 0.022 0.000 2.466 204 K HA 0.267 4.582 4.320 -0.007 0.000 0.278 204 K C 1.320 177.949 176.600 0.049 0.000 1.048 204 K CA 1.325 57.635 56.287 0.037 0.000 1.088 204 K CB -0.131 32.386 32.500 0.029 0.000 0.884 204 K HN 0.533 nan 8.250 nan 0.000 0.478 205 G N 3.839 112.683 108.800 0.074 0.000 2.184 205 G HA2 -0.310 3.645 3.960 -0.007 0.000 0.264 205 G HA3 -0.310 3.645 3.960 -0.007 0.000 0.264 205 G C 0.383 175.329 174.900 0.077 0.000 0.975 205 G CA 0.802 45.945 45.100 0.073 0.000 0.642 205 G HN 0.715 nan 8.290 nan 0.000 0.536 206 K N -1.168 119.278 120.400 0.076 0.000 2.501 206 K HA 0.410 4.726 4.320 -0.007 0.000 0.204 206 K C 0.322 176.972 176.600 0.083 0.000 1.067 206 K CA -0.424 55.905 56.287 0.071 0.000 1.060 206 K CB 0.744 33.270 32.500 0.044 0.000 0.873 206 K HN 0.297 nan 8.250 nan 0.000 0.540 207 M N 0.600 120.272 119.600 0.120 0.000 2.084 207 M HA 0.234 4.709 4.480 -0.007 0.000 0.351 207 M C 0.782 177.252 176.300 0.284 0.000 1.240 207 M CA 0.033 55.404 55.300 0.118 0.000 1.083 207 M CB 1.335 33.911 32.600 -0.040 0.000 1.593 207 M HN 0.153 nan 8.290 nan 0.000 0.463 208 G N 2.346 111.280 108.800 0.223 0.000 2.709 208 G HA2 0.068 4.023 3.960 -0.007 0.000 0.208 208 G HA3 0.068 4.023 3.960 -0.007 0.000 0.208 208 G C -0.241 174.882 174.900 0.372 0.000 1.129 208 G CA 0.217 45.477 45.100 0.266 0.000 0.793 208 G HN 0.661 nan 8.290 nan 0.000 0.524 209 H N -1.822 117.356 119.070 0.181 0.000 3.042 209 H HA 0.616 5.167 4.556 -0.008 0.000 0.346 209 H C -2.399 173.015 175.328 0.144 0.000 1.294 209 H CA -1.923 54.236 56.048 0.185 0.000 1.141 209 H CB 1.603 31.376 29.762 0.018 0.000 1.872 209 H HN -0.077 nan 8.280 nan 0.000 0.541 210 F N 2.552 122.209 119.950 -0.489 0.000 2.574 210 F HA 0.397 4.919 4.527 -0.007 0.000 0.313 210 F C -1.081 174.502 175.800 -0.361 0.000 1.130 210 F CA -0.307 57.449 58.000 -0.405 0.000 0.936 210 F CB 1.382 40.212 39.000 -0.285 0.000 1.219 210 F HN 0.642 nan 8.300 nan 0.000 0.445 211 H N 5.747 124.429 119.070 -0.647 0.000 2.457 211 H HA 0.604 5.156 4.556 -0.008 0.000 0.335 211 H C -1.005 174.151 175.328 -0.287 0.000 1.115 211 H CA -1.027 54.794 56.048 -0.378 0.000 1.219 211 H CB 1.880 31.470 29.762 -0.287 0.000 1.471 211 H HN 0.407 nan 8.280 nan 0.000 0.491 212 L N 2.809 124.051 121.223 0.033 0.000 2.313 212 L HA 0.604 4.939 4.340 -0.007 0.000 0.283 212 L C 0.246 177.170 176.870 0.090 0.000 1.013 212 L CA -0.525 54.398 54.840 0.138 0.000 0.816 212 L CB 1.808 43.959 42.059 0.153 0.000 1.236 212 L HN 0.747 nan 8.230 nan 0.000 0.419 213 G N 1.763 110.723 108.800 0.266 0.000 2.732 213 G HA2 0.400 4.356 3.960 -0.007 0.000 0.296 213 G HA3 0.400 4.356 3.960 -0.007 0.000 0.296 213 G C -1.219 173.908 174.900 0.377 0.000 1.448 213 G CA -0.494 44.715 45.100 0.182 0.000 0.911 213 G HN 0.329 nan 8.290 nan 0.000 0.528 214 E N 0.253 120.632 120.200 0.299 0.000 2.405 214 E HA 0.404 4.750 4.350 -0.007 0.000 0.253 214 E C 1.794 178.543 176.600 0.248 0.000 1.257 214 E CA 0.154 56.741 56.400 0.312 0.000 0.960 214 E CB 1.086 30.919 29.700 0.222 0.000 1.077 214 E HN 0.525 nan 8.360 nan 0.000 0.512 215 A N 1.706 124.642 122.820 0.193 0.000 1.892 215 A HA -0.250 4.065 4.320 -0.007 0.000 0.218 215 A C 1.223 178.995 177.584 0.314 0.000 1.188 215 A CA 2.296 54.463 52.037 0.217 0.000 0.631 215 A CB -0.643 18.429 19.000 0.121 0.000 0.822 215 A HN 0.599 nan 8.150 nan 0.000 0.447 216 N N -1.703 117.106 118.700 0.181 0.000 2.279 216 N HA 0.105 4.841 4.740 -0.007 0.000 0.226 216 N C 0.165 175.665 175.510 -0.017 0.000 1.126 216 N CA 0.186 53.306 53.050 0.117 0.000 0.846 216 N CB 0.001 38.527 38.487 0.065 0.000 1.050 216 N HN 0.500 nan 8.380 nan 0.000 0.502 217 R N -1.149 119.320 120.500 -0.053 0.000 3.936 217 R HA -0.129 4.206 4.340 -0.007 0.000 0.366 217 R C -0.542 175.699 176.300 -0.099 0.000 1.158 217 R CA 0.441 56.430 56.100 -0.185 0.000 0.969 217 R CB -2.418 27.669 30.300 -0.355 0.000 1.504 217 R HN 0.359 nan 8.270 nan 0.000 0.538 218 L N 1.077 122.282 121.223 -0.031 0.000 2.468 218 L HA 0.354 4.690 4.340 -0.007 0.000 0.254 218 L C -1.666 175.184 176.870 -0.034 0.000 1.171 218 L CA -2.020 52.800 54.840 -0.033 0.000 0.809 218 L CB 0.096 42.147 42.059 -0.013 0.000 1.155 218 L HN -0.286 nan 8.230 nan 0.000 0.473 219 P HA 0.031 nan 4.420 nan 0.000 0.266 219 P C -2.431 174.787 177.300 -0.137 0.000 1.195 219 P CA -0.753 62.286 63.100 -0.103 0.000 0.768 219 P CB -0.210 31.432 31.700 -0.096 0.000 0.838 220 P HA -0.023 nan 4.420 nan 0.000 0.266 220 P C 0.878 177.717 177.300 -0.769 0.000 1.195 220 P CA 0.999 63.809 63.100 -0.483 0.000 0.768 220 P CB 0.296 31.536 31.700 -0.766 0.000 0.838 221 G N 2.730 110.909 108.800 -1.035 0.000 2.213 221 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.236 221 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.236 221 G C 0.775 175.283 174.900 -0.654 0.000 0.991 221 G CA -0.007 44.071 45.100 -1.703 0.000 0.629 221 G HN 0.545 nan 8.290 nan 0.000 0.517 222 E N 0.192 120.206 120.200 -0.310 0.000 2.452 222 E HA 0.362 4.708 4.350 -0.007 0.000 0.197 222 E C 1.615 178.195 176.600 -0.033 0.000 1.022 222 E CA 0.402 56.717 56.400 -0.142 0.000 0.890 222 E CB 0.573 30.215 29.700 -0.098 0.000 0.918 222 E HN 0.554 nan 8.360 nan 0.000 0.496 223 G N 0.771 109.602 108.800 0.051 0.000 3.212 223 G HA2 0.184 4.140 3.960 -0.007 0.000 0.188 223 G HA3 0.184 4.140 3.960 -0.007 0.000 0.188 223 G C 0.224 175.200 174.900 0.126 0.000 1.254 223 G CA -0.630 44.531 45.100 0.100 0.000 0.957 223 G HN 0.071 nan 8.290 nan 0.000 0.596 224 R N -0.565 119.979 120.500 0.074 0.000 2.468 224 R HA 0.348 4.684 4.340 -0.007 0.000 0.280 224 R C 0.103 176.330 176.300 -0.123 0.000 0.963 224 R CA -0.380 55.727 56.100 0.012 0.000 1.083 224 R CB -0.251 30.052 30.300 0.005 0.000 1.200 224 R HN 0.201 nan 8.270 nan 0.000 0.541 225 L N 3.304 124.366 121.223 -0.269 0.000 2.461 225 L HA 0.186 4.522 4.340 -0.007 0.000 0.272 225 L C -1.623 174.684 176.870 -0.938 0.000 1.197 225 L CA -1.817 52.583 54.840 -0.735 0.000 0.836 225 L CB 0.543 41.897 42.059 -1.174 0.000 1.105 225 L HN -0.030 nan 8.230 nan 0.000 0.477 226 P HA -0.031 nan 4.420 nan 0.000 0.241 226 P C 0.245 177.275 177.300 -0.450 0.000 1.760 226 P CA -0.043 62.739 63.100 -0.530 0.000 1.081 226 P CB -0.214 31.198 31.700 -0.481 0.000 1.975 227 W N 1.033 122.366 121.300 0.055 0.000 2.338 227 W HA -0.157 4.499 4.660 -0.008 0.000 0.304 227 W C 1.872 178.552 176.519 0.269 0.000 1.212 227 W CA 0.655 58.151 57.345 0.250 0.000 1.264 227 W CB -0.812 28.949 29.460 0.502 0.000 1.142 227 W HN 0.187 nan 8.180 nan 0.000 0.512 228 D N 0.140 120.731 120.400 0.317 0.000 2.104 228 D HA -0.234 4.402 4.640 -0.007 0.000 0.194 228 D C 1.823 178.211 176.300 0.147 0.000 0.994 228 D CA 1.785 55.907 54.000 0.202 0.000 0.830 228 D CB -0.743 40.123 40.800 0.109 0.000 0.959 228 D HN 0.339 nan 8.370 nan 0.000 0.452 229 E N 0.420 120.653 120.200 0.055 0.000 2.038 229 E HA -0.175 4.171 4.350 -0.007 0.000 0.195 229 E C 2.385 178.999 176.600 0.023 0.000 1.000 229 E CA 0.808 57.217 56.400 0.014 0.000 0.803 229 E CB -0.119 29.549 29.700 -0.053 0.000 0.750 229 E HN 0.228 nan 8.360 nan 0.000 0.448 230 I N -0.050 120.505 120.570 -0.026 0.000 2.099 230 I HA -0.280 3.886 4.170 -0.007 0.000 0.239 230 I C 2.219 178.293 176.117 -0.070 0.000 1.066 230 I CA 1.325 62.595 61.300 -0.049 0.000 1.324 230 I CB -0.373 37.553 38.000 -0.125 0.000 1.037 230 I HN 0.127 nan 8.210 nan 0.000 0.401 231 F N 0.758 120.768 119.950 0.100 0.000 2.234 231 F HA -0.093 4.430 4.527 -0.007 0.000 0.299 231 F C 2.511 178.312 175.800 0.002 0.000 1.087 231 F CA 1.283 59.309 58.000 0.042 0.000 1.340 231 F CB -0.949 38.084 39.000 0.055 0.000 1.031 231 F HN 0.040 nan 8.300 nan 0.000 0.500 232 G N -0.365 108.543 108.800 0.180 0.000 2.418 232 G HA2 -0.189 3.767 3.960 -0.007 0.000 0.217 232 G HA3 -0.189 3.767 3.960 -0.007 0.000 0.217 232 G C 1.883 176.815 174.900 0.053 0.000 1.158 232 G CA 0.763 45.923 45.100 0.099 0.000 0.771 232 G HN 0.427 nan 8.290 nan 0.000 0.545 233 A N 0.533 123.371 122.820 0.028 0.000 1.930 233 A HA 0.149 4.465 4.320 -0.007 0.000 0.217 233 A C 2.413 179.978 177.584 -0.031 0.000 1.175 233 A CA 1.078 53.116 52.037 0.002 0.000 0.627 233 A CB -0.371 18.632 19.000 0.004 0.000 0.815 233 A HN 0.345 nan 8.150 nan 0.000 0.443 234 L N -0.602 120.572 121.223 -0.082 0.000 2.079 234 L HA -0.224 4.111 4.340 -0.007 0.000 0.210 234 L C 2.528 179.411 176.870 0.022 0.000 1.081 234 L CA 1.730 56.504 54.840 -0.111 0.000 0.752 234 L CB -0.388 41.547 42.059 -0.207 0.000 0.896 234 L HN 0.379 nan 8.230 nan 0.000 0.433 235 K N -0.312 120.116 120.400 0.045 0.000 2.103 235 K HA -0.192 4.124 4.320 -0.007 0.000 0.204 235 K C 1.991 178.614 176.600 0.039 0.000 1.052 235 K CA 1.072 57.392 56.287 0.054 0.000 0.945 235 K CB -0.085 32.449 32.500 0.056 0.000 0.722 235 K HN 0.289 nan 8.250 nan 0.000 0.443 236 E N 1.451 121.669 120.200 0.030 0.000 2.077 236 E HA -0.173 4.172 4.350 -0.007 0.000 0.193 236 E C 1.851 178.467 176.600 0.027 0.000 0.989 236 E CA 1.129 57.544 56.400 0.025 0.000 0.800 236 E CB -0.030 29.683 29.700 0.021 0.000 0.746 236 E HN 0.439 nan 8.360 nan 0.000 0.452 237 I N -3.346 117.241 120.570 0.029 0.000 3.564 237 I HA 0.291 4.457 4.170 -0.007 0.000 0.294 237 I C 1.162 177.316 176.117 0.063 0.000 1.289 237 I CA 0.579 61.903 61.300 0.040 0.000 1.325 237 I CB 0.008 38.026 38.000 0.032 0.000 1.039 237 I HN 0.132 nan 8.210 nan 0.000 0.474 238 G N 1.601 110.439 108.800 0.063 0.000 2.246 238 G HA2 -0.363 3.592 3.960 -0.007 0.000 0.273 238 G HA3 -0.363 3.592 3.960 -0.007 0.000 0.273 238 G C 0.006 174.957 174.900 0.084 0.000 1.055 238 G CA 0.330 45.465 45.100 0.059 0.000 0.851 238 G HN 0.722 nan 8.290 nan 0.000 0.500 239 Y N 0.549 120.834 120.300 -0.024 0.000 2.496 239 Y HA 0.412 4.958 4.550 -0.007 0.000 0.334 239 Y C 1.009 176.908 175.900 -0.003 0.000 1.080 239 Y CA 0.350 58.436 58.100 -0.023 0.000 1.355 239 Y CB 1.000 39.415 38.460 -0.076 0.000 1.193 239 Y HN 0.121 nan 8.280 nan 0.000 0.523 240 D N 3.645 123.743 120.400 -0.502 0.000 2.479 240 D HA 0.204 4.840 4.640 -0.007 0.000 0.218 240 D C 0.828 176.789 176.300 -0.565 0.000 1.177 240 D CA 0.269 54.037 54.000 -0.388 0.000 0.830 240 D CB 0.075 40.765 40.800 -0.182 0.000 1.014 240 D HN 0.758 nan 8.370 nan 0.000 0.503 241 G N -0.407 107.613 108.800 -1.299 0.000 2.525 241 G HA2 0.297 4.252 3.960 -0.007 0.000 0.276 241 G HA3 0.297 4.252 3.960 -0.007 0.000 0.276 241 G C 0.253 175.019 174.900 -0.224 0.000 1.388 241 G CA -0.099 44.538 45.100 -0.772 0.000 1.050 241 G HN 0.245 nan 8.290 nan 0.000 0.520 242 T N -1.444 113.216 114.554 0.176 0.000 2.913 242 T HA 0.533 4.879 4.350 -0.007 0.000 0.297 242 T C -0.079 174.947 174.700 0.543 0.000 1.029 242 T CA -0.353 61.948 62.100 0.335 0.000 1.104 242 T CB 1.108 70.167 68.868 0.318 0.000 0.964 242 T HN 0.197 nan 8.240 nan 0.000 0.532 243 I N 2.800 123.629 120.570 0.431 0.000 2.468 243 I HA 0.368 4.534 4.170 -0.007 0.000 0.285 243 I C -0.749 175.578 176.117 0.350 0.000 1.039 243 I CA -0.908 60.636 61.300 0.408 0.000 1.074 243 I CB 1.823 40.064 38.000 0.402 0.000 1.228 243 I HN 0.533 nan 8.210 nan 0.000 0.436 244 V N 6.747 126.853 119.914 0.321 0.000 2.540 244 V HA 0.469 4.585 4.120 -0.007 0.000 0.302 244 V C 0.285 176.422 176.094 0.072 0.000 1.035 244 V CA -0.757 61.691 62.300 0.246 0.000 0.873 244 V CB 2.062 34.132 31.823 0.412 0.000 0.992 244 V HN 0.754 nan 8.190 nan 0.000 0.428 245 M N 2.549 122.132 119.600 -0.028 0.000 2.274 245 M HA 0.653 5.128 4.480 -0.007 0.000 0.344 245 M C -0.163 175.954 176.300 -0.305 0.000 1.161 245 M CA 0.120 55.342 55.300 -0.130 0.000 1.126 245 M CB 1.117 33.654 32.600 -0.105 0.000 1.522 245 M HN 0.689 nan 8.290 nan 0.000 0.461 246 E N 3.289 123.243 120.200 -0.410 0.000 3.386 246 E HA 0.448 4.794 4.350 -0.007 0.000 0.236 246 E C -2.741 173.407 176.600 -0.754 0.000 1.227 246 E CA -1.837 54.171 56.400 -0.654 0.000 0.970 246 E CB 1.101 30.259 29.700 -0.903 0.000 1.343 246 E HN 0.490 nan 8.360 nan 0.000 0.397 247 P HA 0.239 nan 4.420 nan 0.000 0.280 247 P C -1.207 175.711 177.300 -0.637 0.000 1.244 247 P CA -0.167 62.672 63.100 -0.435 0.000 0.784 247 P CB 0.339 31.967 31.700 -0.119 0.000 0.913 248 F N 2.542 122.369 119.950 -0.205 0.000 2.577 248 F HA 0.426 4.949 4.527 -0.007 0.000 0.344 248 F C 0.936 176.597 175.800 -0.232 0.000 1.145 248 F CA -0.145 57.710 58.000 -0.242 0.000 0.996 248 F CB 1.233 40.054 39.000 -0.299 0.000 1.248 248 F HN 0.188 nan 8.300 nan 0.000 0.447 249 M N 1.266 120.820 119.600 -0.076 0.000 2.260 249 M HA 0.285 4.760 4.480 -0.007 0.000 0.326 249 M C 0.118 176.347 176.300 -0.117 0.000 0.930 249 M CA 0.088 55.323 55.300 -0.109 0.000 1.051 249 M CB 1.005 33.523 32.600 -0.138 0.000 1.748 249 M HN 0.249 nan 8.290 nan 0.000 0.606 250 R N 2.314 122.738 120.500 -0.125 0.000 2.393 250 R HA 0.411 4.746 4.340 -0.007 0.000 0.310 250 R C -0.320 175.915 176.300 -0.109 0.000 0.968 250 R CA -0.472 55.559 56.100 -0.115 0.000 0.867 250 R CB 1.706 31.927 30.300 -0.131 0.000 1.124 250 R HN 0.129 nan 8.270 nan 0.000 0.450 251 K N 0.015 120.367 120.400 -0.081 0.000 2.267 251 K HA 0.625 4.941 4.320 -0.007 0.000 0.236 251 K C 0.532 177.111 176.600 -0.036 0.000 1.030 251 K CA -0.252 55.997 56.287 -0.064 0.000 0.930 251 K CB 1.210 33.702 32.500 -0.014 0.000 1.182 251 K HN 0.536 nan 8.250 nan 0.000 0.474 252 G N -1.141 107.660 108.800 0.003 0.000 2.194 252 G HA2 -0.155 3.801 3.960 -0.007 0.000 0.236 252 G HA3 -0.155 3.801 3.960 -0.007 0.000 0.236 252 G C 0.233 175.135 174.900 0.003 0.000 0.987 252 G CA -0.120 44.989 45.100 0.016 0.000 0.635 252 G HN 1.017 nan 8.290 nan 0.000 0.520 253 G N -1.069 107.712 108.800 -0.031 0.000 3.140 253 G HA2 0.622 4.578 3.960 -0.007 0.000 0.271 253 G HA3 0.622 4.578 3.960 -0.007 0.000 0.271 253 G C 0.940 175.816 174.900 -0.040 0.000 1.370 253 G CA 0.969 46.044 45.100 -0.042 0.000 1.014 253 G HN 0.543 nan 8.290 nan 0.000 0.541 254 S N -1.158 114.523 115.700 -0.031 0.000 2.382 254 S HA -0.119 4.346 4.470 -0.007 0.000 0.228 254 S C 2.500 177.070 174.600 -0.051 0.000 1.027 254 S CA 1.168 59.402 58.200 0.057 0.000 0.991 254 S CB -0.153 63.176 63.200 0.216 0.000 0.823 254 S HN 0.305 nan 8.310 nan 0.000 0.469 255 V N 1.639 121.299 119.914 -0.424 0.000 2.379 255 V HA -0.122 3.993 4.120 -0.007 0.000 0.245 255 V C 2.382 178.243 176.094 -0.387 0.000 1.044 255 V CA 1.721 63.622 62.300 -0.666 0.000 1.036 255 V CB -0.904 30.427 31.823 -0.821 0.000 0.664 255 V HN 0.424 nan 8.190 nan 0.000 0.453 256 S N -0.073 115.447 115.700 -0.299 0.000 2.359 256 S HA -0.292 4.174 4.470 -0.007 0.000 0.224 256 S C 2.089 176.444 174.600 -0.409 0.000 1.035 256 S CA 2.124 60.137 58.200 -0.313 0.000 1.018 256 S CB -0.443 62.644 63.200 -0.190 0.000 0.876 256 S HN 0.587 nan 8.310 nan 0.000 0.448 257 R N 1.375 121.755 120.500 -0.202 0.000 2.081 257 R HA -0.043 4.293 4.340 -0.007 0.000 0.235 257 R C 2.349 178.561 176.300 -0.148 0.000 1.131 257 R CA 1.292 57.336 56.100 -0.094 0.000 0.960 257 R CB -0.507 29.899 30.300 0.178 0.000 0.856 257 R HN 0.374 nan 8.270 nan 0.000 0.436 258 A N 0.609 123.377 122.820 -0.088 0.000 1.933 258 A HA -0.099 4.217 4.320 -0.007 0.000 0.218 258 A C 1.988 179.490 177.584 -0.135 0.000 1.175 258 A CA 1.621 53.609 52.037 -0.082 0.000 0.628 258 A CB -0.325 18.816 19.000 0.235 0.000 0.814 258 A HN 0.355 nan 8.150 nan 0.000 0.444 259 V N -4.028 115.696 119.914 -0.317 0.000 3.596 259 V HA 0.543 4.658 4.120 -0.007 0.000 0.289 259 V C 1.213 177.015 176.094 -0.486 0.000 1.336 259 V CA 0.452 62.490 62.300 -0.437 0.000 1.137 259 V CB -0.880 30.354 31.823 -0.981 0.000 0.966 259 V HN 1.455 nan 8.190 nan 0.000 0.428 260 G N 0.559 108.940 108.800 -0.698 0.000 2.176 260 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.252 260 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.252 260 G C 0.043 174.125 174.900 -1.362 0.000 1.024 260 G CA 0.200 44.614 45.100 -1.143 0.000 0.755 260 G HN 0.892 nan 8.290 nan 0.000 0.507 261 V N 0.234 119.511 119.914 -1.061 0.000 2.299 261 V HA 0.328 4.444 4.120 -0.007 0.000 0.255 261 V C 1.065 176.870 176.094 -0.482 0.000 1.100 261 V CA 0.017 61.951 62.300 -0.610 0.000 0.938 261 V CB -0.234 31.376 31.823 -0.355 0.000 1.139 261 V HN 0.495 nan 8.190 nan 0.000 0.490 262 W N 4.584 125.856 121.300 -0.047 0.000 3.278 262 W HA 0.283 4.940 4.660 -0.004 0.000 0.308 262 W C 1.079 177.576 176.519 -0.036 0.000 1.253 262 W CA -0.838 56.482 57.345 -0.042 0.000 1.759 262 W CB 0.388 29.824 29.460 -0.040 0.000 1.093 262 W HN 0.490 nan 8.180 nan 0.000 0.648 263 R N 0.105 120.672 120.500 0.113 0.000 2.739 263 R HA 0.342 4.677 4.340 -0.007 0.000 0.271 263 R C -1.527 174.775 176.300 0.004 0.000 1.010 263 R CA -0.963 55.174 56.100 0.062 0.000 0.897 263 R CB 1.030 31.367 30.300 0.062 0.000 1.236 263 R HN -0.252 nan 8.270 nan 0.000 0.466 264 D N 1.544 121.942 120.400 -0.002 0.000 2.383 264 D HA 0.099 4.734 4.640 -0.007 0.000 0.252 264 D C 0.434 176.716 176.300 -0.031 0.000 1.166 264 D CA -0.114 53.870 54.000 -0.026 0.000 0.879 264 D CB 0.870 41.657 40.800 -0.022 0.000 1.164 264 D HN 0.514 nan 8.370 nan 0.000 0.462 265 M N 2.158 121.729 119.600 -0.049 0.000 2.333 265 M HA 0.011 4.487 4.480 -0.007 0.000 0.257 265 M C 1.438 177.706 176.300 -0.053 0.000 1.078 265 M CA 0.175 55.447 55.300 -0.047 0.000 1.005 265 M CB -0.253 32.313 32.600 -0.057 0.000 1.444 265 M HN 0.480 nan 8.290 nan 0.000 0.496 266 S N -0.346 115.315 115.700 -0.066 0.000 2.575 266 S HA 0.053 4.518 4.470 -0.007 0.000 0.215 266 S C 0.767 175.337 174.600 -0.050 0.000 0.966 266 S CA 0.013 58.168 58.200 -0.075 0.000 0.911 266 S CB -0.619 62.515 63.200 -0.110 0.000 0.780 266 S HN 0.672 nan 8.310 nan 0.000 0.514 267 N N 0.761 119.440 118.700 -0.036 0.000 2.754 267 N HA -0.196 4.539 4.740 -0.007 0.000 0.248 267 N C 0.677 176.173 175.510 -0.024 0.000 1.093 267 N CA 0.207 53.243 53.050 -0.024 0.000 0.699 267 N CB -1.542 36.933 38.487 -0.020 0.000 1.016 267 N HN 1.024 nan 8.380 nan 0.000 0.552 268 G N -1.212 107.571 108.800 -0.029 0.000 2.203 268 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.263 268 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.263 268 G C 0.321 175.206 174.900 -0.025 0.000 1.012 268 G CA 0.706 45.791 45.100 -0.025 0.000 0.749 268 G HN 1.187 nan 8.290 nan 0.000 0.512 269 A N 0.391 123.190 122.820 -0.035 0.000 2.565 269 A HA 0.542 4.858 4.320 -0.007 0.000 0.237 269 A C 1.248 178.820 177.584 -0.020 0.000 1.053 269 A CA 1.333 53.352 52.037 -0.030 0.000 0.755 269 A CB 0.056 19.026 19.000 -0.051 0.000 0.980 269 A HN 1.877 nan 8.150 nan 0.000 0.506 270 T N 0.179 114.735 114.554 0.003 0.000 2.816 270 T HA 0.277 4.622 4.350 -0.007 0.000 0.282 270 T C 0.530 175.262 174.700 0.054 0.000 0.993 270 T CA 0.018 62.130 62.100 0.019 0.000 0.994 270 T CB 0.631 69.511 68.868 0.021 0.000 1.025 270 T HN 0.526 nan 8.240 nan 0.000 0.529 271 D N 0.247 120.696 120.400 0.082 0.000 2.123 271 D HA -0.101 4.534 4.640 -0.007 0.000 0.196 271 D C 2.089 178.510 176.300 0.202 0.000 0.992 271 D CA 1.069 55.181 54.000 0.187 0.000 0.833 271 D CB -0.108 40.746 40.800 0.089 0.000 0.954 271 D HN 0.582 nan 8.370 nan 0.000 0.455 272 E N 0.851 121.117 120.200 0.109 0.000 2.058 272 E HA -0.177 4.168 4.350 -0.007 0.000 0.194 272 E C 2.045 178.715 176.600 0.116 0.000 0.997 272 E CA 0.804 57.266 56.400 0.103 0.000 0.801 272 E CB -0.241 29.492 29.700 0.055 0.000 0.746 272 E HN 0.525 nan 8.360 nan 0.000 0.450 273 E N -0.241 120.009 120.200 0.084 0.000 2.153 273 E HA -0.131 4.214 4.350 -0.007 0.000 0.194 273 E C 2.083 178.738 176.600 0.092 0.000 0.988 273 E CA 0.697 57.136 56.400 0.066 0.000 0.811 273 E CB -0.033 29.686 29.700 0.031 0.000 0.746 273 E HN 0.166 nan 8.360 nan 0.000 0.466 274 M N 1.004 120.670 119.600 0.110 0.000 2.086 274 M HA -0.157 4.319 4.480 -0.007 0.000 0.261 274 M C 1.616 178.118 176.300 0.336 0.000 1.067 274 M CA 1.374 56.734 55.300 0.101 0.000 1.116 274 M CB -0.805 31.737 32.600 -0.096 0.000 1.348 274 M HN 0.021 nan 8.290 nan 0.000 0.407 275 D N 0.254 120.907 120.400 0.422 0.000 2.106 275 D HA -0.203 4.432 4.640 -0.007 0.000 0.191 275 D C 1.929 178.370 176.300 0.235 0.000 0.997 275 D CA 1.492 55.745 54.000 0.421 0.000 0.834 275 D CB -0.372 40.627 40.800 0.332 0.000 0.956 275 D HN 0.303 nan 8.370 nan 0.000 0.448 276 E N 0.961 121.255 120.200 0.157 0.000 2.085 276 E HA -0.145 4.201 4.350 -0.007 0.000 0.194 276 E C 2.054 178.695 176.600 0.068 0.000 0.994 276 E CA 1.131 57.583 56.400 0.088 0.000 0.801 276 E CB -0.041 29.696 29.700 0.061 0.000 0.743 276 E HN 0.185 nan 8.360 nan 0.000 0.453 277 R N -0.404 120.148 120.500 0.087 0.000 2.120 277 R HA -0.011 4.325 4.340 -0.007 0.000 0.234 277 R C 2.304 178.627 176.300 0.039 0.000 1.123 277 R CA 1.071 57.205 56.100 0.057 0.000 0.975 277 R CB -0.300 30.044 30.300 0.073 0.000 0.866 277 R HN 0.208 nan 8.270 nan 0.000 0.446 278 A N 1.184 124.049 122.820 0.075 0.000 1.897 278 A HA -0.117 4.199 4.320 -0.007 0.000 0.215 278 A C 2.032 179.615 177.584 -0.001 0.000 1.181 278 A CA 0.912 52.944 52.037 -0.008 0.000 0.620 278 A CB -0.238 18.747 19.000 -0.024 0.000 0.821 278 A HN 0.181 nan 8.150 nan 0.000 0.443 279 R N -0.557 119.943 120.500 -0.000 0.000 2.073 279 R HA -0.092 4.243 4.340 -0.007 0.000 0.234 279 R C 2.429 178.681 176.300 -0.079 0.000 1.134 279 R CA 1.420 57.475 56.100 -0.075 0.000 0.952 279 R CB -0.346 29.937 30.300 -0.028 0.000 0.850 279 R HN 0.416 nan 8.270 nan 0.000 0.433 280 R N 0.121 120.598 120.500 -0.038 0.000 2.073 280 R HA -0.095 4.240 4.340 -0.007 0.000 0.234 280 R C 2.446 178.730 176.300 -0.026 0.000 1.134 280 R CA 1.466 57.548 56.100 -0.030 0.000 0.952 280 R CB -0.769 29.514 30.300 -0.027 0.000 0.850 280 R HN 0.170 nan 8.270 nan 0.000 0.433 281 S N 1.193 116.863 115.700 -0.049 0.000 2.359 281 S HA -0.133 4.333 4.470 -0.007 0.000 0.224 281 S C 1.960 176.562 174.600 0.003 0.000 1.035 281 S CA 1.087 59.257 58.200 -0.050 0.000 1.018 281 S CB -0.208 62.941 63.200 -0.084 0.000 0.876 281 S HN 0.217 nan 8.310 nan 0.000 0.448 282 L N 2.066 123.245 121.223 -0.074 0.000 2.046 282 L HA -0.077 4.259 4.340 -0.007 0.000 0.208 282 L C 2.493 179.282 176.870 -0.134 0.000 1.077 282 L CA 2.475 57.213 54.840 -0.170 0.000 0.747 282 L CB -1.223 40.499 42.059 -0.562 0.000 0.896 282 L HN 0.508 nan 8.230 nan 0.000 0.432 283 Q N -1.431 118.302 119.800 -0.110 0.000 2.050 283 Q HA -0.290 4.046 4.340 -0.007 0.000 0.202 283 Q C 2.306 178.260 176.000 -0.077 0.000 0.980 283 Q CA 2.239 57.987 55.803 -0.091 0.000 0.840 283 Q CB -0.482 28.220 28.738 -0.060 0.000 0.898 283 Q HN 0.537 nan 8.270 nan 0.000 0.424 284 F N 0.515 120.358 119.950 -0.179 0.000 2.069 284 F HA -0.249 4.274 4.527 -0.007 0.000 0.298 284 F C 1.948 177.570 175.800 -0.296 0.000 1.113 284 F CA 1.721 59.593 58.000 -0.214 0.000 1.214 284 F CB -0.458 38.408 39.000 -0.224 0.000 0.978 284 F HN -0.062 nan 8.300 nan 0.000 0.474 285 V N 0.999 120.803 119.914 -0.183 0.000 2.295 285 V HA -0.291 3.825 4.120 -0.007 0.000 0.246 285 V C 2.531 178.388 176.094 -0.396 0.000 1.049 285 V CA 2.271 64.368 62.300 -0.338 0.000 1.024 285 V CB -0.727 31.088 31.823 -0.013 0.000 0.648 285 V HN 0.286 nan 8.190 nan 0.000 0.447 286 R N -0.011 120.348 120.500 -0.235 0.000 2.105 286 R HA -0.228 4.107 4.340 -0.007 0.000 0.239 286 R C 2.126 178.271 176.300 -0.258 0.000 1.135 286 R CA 1.996 57.977 56.100 -0.199 0.000 0.967 286 R CB -0.522 29.693 30.300 -0.142 0.000 0.861 286 R HN 0.666 nan 8.270 nan 0.000 0.442 287 D N 0.680 120.894 120.400 -0.310 0.000 2.097 287 D HA -0.156 4.480 4.640 -0.007 0.000 0.195 287 D C 1.637 177.701 176.300 -0.393 0.000 0.989 287 D CA 1.275 55.091 54.000 -0.307 0.000 0.827 287 D CB 0.190 40.807 40.800 -0.304 0.000 0.966 287 D HN -0.085 nan 8.370 nan 0.000 0.456 288 K N -0.228 119.788 120.400 -0.640 0.000 2.147 288 K HA -0.077 4.239 4.320 -0.007 0.000 0.205 288 K C 1.882 178.165 176.600 -0.529 0.000 1.049 288 K CA 0.360 56.202 56.287 -0.741 0.000 0.936 288 K CB -0.342 31.291 32.500 -1.445 0.000 0.722 288 K HN 0.269 nan 8.250 nan 0.000 0.446 289 L N 0.498 121.449 121.223 -0.455 0.000 2.313 289 L HA 0.065 4.401 4.340 -0.007 0.000 0.214 289 L C 1.179 177.979 176.870 -0.117 0.000 1.119 289 L CA 0.553 55.281 54.840 -0.186 0.000 0.809 289 L CB -1.065 40.934 42.059 -0.100 0.000 0.933 289 L HN -0.038 nan 8.230 nan 0.000 0.449 290 A N 0.000 122.730 122.820 -0.151 0.000 2.254 290 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 290 A CA 0.000 51.975 52.037 -0.103 0.000 0.836 290 A CB 0.000 18.935 19.000 -0.108 0.000 0.831 290 A HN 0.000 nan 8.150 nan 0.000 0.486