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_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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 N N 1.564 120.263 118.700 -0.002 0.000 2.392 2 N HA 0.390 5.126 4.740 -0.007 0.000 0.283 2 N C -1.519 174.025 175.510 0.057 0.000 1.003 2 N CA -0.631 52.430 53.050 0.018 0.000 0.892 2 N CB 2.143 40.677 38.487 0.079 0.000 1.193 2 N HN 0.413 nan 8.380 nan 0.000 0.487 3 K N 1.181 121.622 120.400 0.070 0.000 2.339 3 K HA 0.248 4.564 4.320 -0.007 0.000 0.286 3 K C -0.397 176.298 176.600 0.158 0.000 1.050 3 K CA -0.242 56.103 56.287 0.097 0.000 0.956 3 K CB 0.989 33.542 32.500 0.089 0.000 0.990 3 K HN 0.209 nan 8.250 nan 0.000 0.475 4 V N 2.807 122.823 119.914 0.170 0.000 2.370 4 V HA 0.422 4.538 4.120 -0.007 0.000 0.283 4 V C 0.608 176.913 176.094 0.352 0.000 1.023 4 V CA -0.600 61.846 62.300 0.242 0.000 0.857 4 V CB 1.357 33.295 31.823 0.192 0.000 0.985 4 V HN 0.971 nan 8.190 nan 0.000 0.443 5 G N 3.639 112.619 108.800 0.301 0.000 2.788 5 G HA2 0.753 4.708 3.960 -0.007 0.000 0.293 5 G HA3 0.753 4.708 3.960 -0.007 0.000 0.293 5 G C -1.241 173.530 174.900 -0.214 0.000 1.305 5 G CA -0.825 44.367 45.100 0.153 0.000 1.005 5 G HN 0.562 nan 8.290 nan 0.000 0.496 6 M N 0.086 119.348 119.600 -0.564 0.000 2.465 6 M HA 0.697 5.172 4.480 -0.007 0.000 0.316 6 M C -1.534 174.612 176.300 -0.257 0.000 1.121 6 M CA -1.268 53.597 55.300 -0.726 0.000 0.934 6 M CB 1.767 33.552 32.600 -1.358 0.000 1.692 6 M HN 0.330 nan 8.290 nan 0.000 0.444 7 F N 4.879 124.629 119.950 -0.333 0.000 2.484 7 F HA 0.190 4.713 4.527 -0.007 0.000 0.360 7 F C 0.629 176.409 175.800 -0.034 0.000 1.101 7 F CA 0.244 58.170 58.000 -0.124 0.000 1.251 7 F CB 0.663 39.525 39.000 -0.230 0.000 1.132 7 F HN 0.747 nan 8.300 nan 0.000 0.570 8 Y N 1.765 121.729 120.300 -0.559 0.000 2.384 8 Y HA -0.095 4.451 4.550 -0.007 0.000 0.289 8 Y C 1.667 177.499 175.900 -0.115 0.000 1.152 8 Y CA 1.288 59.220 58.100 -0.280 0.000 1.258 8 Y CB -1.931 36.365 38.460 -0.274 0.000 0.979 8 Y HN 0.505 nan 8.280 nan 0.000 0.549 9 T N -3.305 110.861 114.554 -0.648 0.000 3.278 9 T HA 0.008 4.354 4.350 -0.007 0.000 0.251 9 T C 1.347 175.946 174.700 -0.169 0.000 1.039 9 T CA -0.103 61.722 62.100 -0.459 0.000 0.935 9 T CB -1.242 67.398 68.868 -0.379 0.000 1.034 9 T HN 0.639 nan 8.240 nan 0.000 0.575 10 Y N 0.869 120.960 120.300 -0.348 0.000 2.069 10 Y HA -0.243 4.302 4.550 -0.007 0.000 0.278 10 Y C 1.890 177.475 175.900 -0.526 0.000 1.175 10 Y CA 1.579 59.326 58.100 -0.587 0.000 1.134 10 Y CB -0.101 37.734 38.460 -1.041 0.000 0.965 10 Y HN 0.306 nan 8.280 nan 0.000 0.498 11 W N -0.607 120.540 121.300 -0.255 0.000 2.576 11 W HA 0.131 4.787 4.660 -0.007 0.000 0.275 11 W C 1.301 177.680 176.519 -0.234 0.000 1.241 11 W CA 0.725 57.881 57.345 -0.314 0.000 1.328 11 W CB -0.723 28.613 29.460 -0.207 0.000 1.092 11 W HN -0.056 nan 8.180 nan 0.000 0.586 12 S N 0.523 116.224 115.700 0.002 0.000 2.610 12 S HA 0.205 4.671 4.470 -0.007 0.000 0.273 12 S C 1.029 175.533 174.600 -0.160 0.000 1.274 12 S CA 0.106 58.255 58.200 -0.086 0.000 1.023 12 S CB 1.443 64.567 63.200 -0.127 0.000 0.962 12 S HN 0.133 nan 8.310 nan 0.000 0.523 13 T N 0.288 114.748 114.554 -0.157 0.000 3.085 13 T HA 0.396 4.742 4.350 -0.007 0.000 0.264 13 T C -0.152 174.388 174.700 -0.268 0.000 1.019 13 T CA -0.375 61.607 62.100 -0.197 0.000 0.910 13 T CB 0.030 68.820 68.868 -0.131 0.000 1.059 13 T HN 0.463 nan 8.240 nan 0.000 0.542 14 E N -0.007 120.042 120.200 -0.252 0.000 2.312 14 E HA 0.314 4.660 4.350 -0.007 0.000 0.267 14 E C -0.502 175.975 176.600 -0.206 0.000 0.894 14 E CA -0.854 55.414 56.400 -0.219 0.000 0.773 14 E CB 1.261 30.934 29.700 -0.045 0.000 1.241 14 E HN 0.349 nan 8.360 nan 0.000 0.432 15 W N 0.578 121.956 121.300 0.130 0.000 2.425 15 W HA -0.009 4.646 4.660 -0.008 0.000 0.277 15 W C 1.125 177.826 176.519 0.303 0.000 1.231 15 W CA -0.097 57.388 57.345 0.233 0.000 1.248 15 W CB 0.140 29.790 29.460 0.316 0.000 1.117 15 W HN 0.290 nan 8.180 nan 0.000 0.568 16 M N 1.310 121.150 119.600 0.400 0.000 2.188 16 M HA 0.422 4.897 4.480 -0.007 0.000 0.357 16 M C -0.317 176.065 176.300 0.137 0.000 1.204 16 M CA -1.064 54.440 55.300 0.340 0.000 1.095 16 M CB 0.513 33.287 32.600 0.290 0.000 1.604 16 M HN -0.118 nan 8.290 nan 0.000 0.464 17 V N 1.176 121.083 119.914 -0.012 0.000 3.202 17 V HA 0.624 4.740 4.120 -0.007 0.000 0.306 17 V C -1.163 174.820 176.094 -0.185 0.000 1.283 17 V CA -1.053 61.154 62.300 -0.155 0.000 1.065 17 V CB 1.865 33.539 31.823 -0.247 0.000 1.079 17 V HN 0.753 nan 8.190 nan 0.000 0.448 18 D N 0.390 120.730 120.400 -0.099 0.000 2.402 18 D HA 0.314 4.950 4.640 -0.007 0.000 0.235 18 D C 0.639 176.938 176.300 -0.002 0.000 1.226 18 D CA -0.150 53.860 54.000 0.016 0.000 0.918 18 D CB 0.231 41.037 40.800 0.011 0.000 1.043 18 D HN 0.457 nan 8.370 nan 0.000 0.506 19 F N 3.544 123.580 119.950 0.144 0.000 2.069 19 F HA -0.076 4.446 4.527 -0.007 0.000 0.298 19 F C -0.502 175.354 175.800 0.093 0.000 1.113 19 F CA 0.960 59.046 58.000 0.144 0.000 1.214 19 F CB -1.505 37.613 39.000 0.196 0.000 0.978 19 F HN 0.405 nan 8.300 nan 0.000 0.474 20 P HA -0.202 nan 4.420 nan 0.000 0.215 20 P C 1.489 178.838 177.300 0.081 0.000 1.153 20 P CA 2.311 65.498 63.100 0.145 0.000 0.853 20 P CB -0.203 31.566 31.700 0.115 0.000 0.788 21 A N -1.092 121.756 122.820 0.048 0.000 1.898 21 A HA -0.168 4.148 4.320 -0.007 0.000 0.216 21 A C 2.241 179.799 177.584 -0.044 0.000 1.181 21 A CA 2.357 54.385 52.037 -0.014 0.000 0.620 21 A CB -1.866 17.109 19.000 -0.042 0.000 0.819 21 A HN 0.148 nan 8.150 nan 0.000 0.442 22 T N 0.307 114.848 114.554 -0.022 0.000 2.788 22 T HA -0.002 4.344 4.350 -0.007 0.000 0.268 22 T C 2.188 176.929 174.700 0.068 0.000 1.044 22 T CA 1.464 63.562 62.100 -0.004 0.000 1.139 22 T CB -0.399 68.493 68.868 0.041 0.000 0.867 22 T HN 0.587 nan 8.240 nan 0.000 0.454 23 A N 1.816 124.689 122.820 0.088 0.000 1.902 23 A HA -0.114 4.202 4.320 -0.007 0.000 0.217 23 A C 2.259 179.889 177.584 0.078 0.000 1.181 23 A CA 1.523 53.619 52.037 0.097 0.000 0.623 23 A CB -0.399 18.661 19.000 0.100 0.000 0.818 23 A HN 0.457 nan 8.150 nan 0.000 0.443 24 K N -0.858 119.569 120.400 0.046 0.000 2.057 24 K HA -0.132 4.184 4.320 -0.007 0.000 0.207 24 K C 2.374 178.990 176.600 0.026 0.000 1.049 24 K CA 1.499 57.804 56.287 0.030 0.000 0.931 24 K CB -0.162 32.342 32.500 0.006 0.000 0.714 24 K HN 0.438 nan 8.250 nan 0.000 0.440 25 R N 1.115 121.601 120.500 -0.022 0.000 2.081 25 R HA -0.069 4.267 4.340 -0.007 0.000 0.235 25 R C 2.188 178.575 176.300 0.145 0.000 1.131 25 R CA 1.229 57.295 56.100 -0.057 0.000 0.960 25 R CB -0.161 29.912 30.300 -0.379 0.000 0.856 25 R HN 0.125 nan 8.270 nan 0.000 0.436 26 I N 0.400 121.108 120.570 0.229 0.000 2.202 26 I HA -0.229 3.936 4.170 -0.007 0.000 0.242 26 I C 2.494 178.805 176.117 0.324 0.000 1.091 26 I CA 1.277 62.785 61.300 0.346 0.000 1.368 26 I CB -0.337 37.795 38.000 0.220 0.000 1.058 26 I HN 0.287 nan 8.210 nan 0.000 0.410 27 A N 0.806 123.746 122.820 0.201 0.000 1.933 27 A HA -0.120 4.196 4.320 -0.007 0.000 0.218 27 A C 2.415 180.079 177.584 0.133 0.000 1.175 27 A CA 1.805 53.938 52.037 0.160 0.000 0.628 27 A CB -1.383 17.678 19.000 0.102 0.000 0.814 27 A HN 0.472 nan 8.150 nan 0.000 0.444 28 G N -0.254 108.617 108.800 0.118 0.000 2.432 28 G HA2 -0.112 3.844 3.960 -0.007 0.000 0.219 28 G HA3 -0.112 3.844 3.960 -0.007 0.000 0.219 28 G C 1.393 176.350 174.900 0.095 0.000 1.135 28 G CA 0.924 46.075 45.100 0.084 0.000 0.767 28 G HN 0.461 nan 8.290 nan 0.000 0.550 29 L N -0.021 121.302 121.223 0.167 0.000 2.478 29 L HA 0.218 4.554 4.340 -0.007 0.000 0.223 29 L C 2.119 178.974 176.870 -0.026 0.000 1.140 29 L CA 0.647 55.568 54.840 0.136 0.000 0.842 29 L CB -0.021 42.231 42.059 0.321 0.000 0.953 29 L HN 0.416 nan 8.230 nan 0.000 0.452 30 G N -1.017 107.784 108.800 0.002 0.000 2.184 30 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.206 30 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.206 30 G C 0.101 174.924 174.900 -0.128 0.000 0.995 30 G CA -0.685 44.357 45.100 -0.096 0.000 0.651 30 G HN 0.101 nan 8.290 nan 0.000 0.511 31 F N 1.982 121.950 119.950 0.029 0.000 2.459 31 F HA 0.353 4.876 4.527 -0.007 0.000 0.346 31 F C 1.454 177.273 175.800 0.032 0.000 1.128 31 F CA 0.340 58.357 58.000 0.028 0.000 1.268 31 F CB 0.727 39.748 39.000 0.034 0.000 1.161 31 F HN 0.006 nan 8.300 nan 0.000 0.583 32 D N 1.708 122.241 120.400 0.222 0.000 2.354 32 D HA 0.095 4.730 4.640 -0.007 0.000 0.209 32 D C 0.044 176.426 176.300 0.136 0.000 1.015 32 D CA 0.616 54.698 54.000 0.135 0.000 0.867 32 D CB 0.579 41.435 40.800 0.094 0.000 0.933 32 D HN 0.211 nan 8.370 nan 0.000 0.520 33 L N -0.020 121.310 121.223 0.179 0.000 2.465 33 L HA 0.496 4.832 4.340 -0.007 0.000 0.257 33 L C -1.884 175.034 176.870 0.080 0.000 0.988 33 L CA -0.730 54.182 54.840 0.120 0.000 0.827 33 L CB 2.930 45.066 42.059 0.128 0.000 1.397 33 L HN -0.197 nan 8.230 nan 0.000 0.410 34 M N 3.293 122.918 119.600 0.041 0.000 2.263 34 M HA 0.483 4.959 4.480 -0.007 0.000 0.295 34 M C -1.612 174.684 176.300 -0.008 0.000 1.028 34 M CA -0.366 54.936 55.300 0.004 0.000 0.921 34 M CB 1.702 34.315 32.600 0.021 0.000 1.601 34 M HN 0.777 nan 8.290 nan 0.000 0.440 35 E N 6.384 126.587 120.200 0.006 0.000 2.134 35 E HA 0.577 4.922 4.350 -0.007 0.000 0.278 35 E C -1.391 175.100 176.600 -0.182 0.000 0.959 35 E CA -0.719 55.686 56.400 0.009 0.000 0.783 35 E CB 1.157 31.011 29.700 0.256 0.000 1.095 35 E HN 0.759 nan 8.360 nan 0.000 0.399 36 I N 0.810 121.207 120.570 -0.289 0.000 2.693 36 I HA 0.538 4.704 4.170 -0.007 0.000 0.303 36 I C -0.190 175.658 176.117 -0.449 0.000 1.025 36 I CA -0.946 59.955 61.300 -0.665 0.000 1.086 36 I CB 2.060 39.675 38.000 -0.642 0.000 1.268 36 I HN 0.343 nan 8.210 nan 0.000 0.440 37 S N 3.745 119.148 115.700 -0.495 0.000 2.584 37 S HA 0.461 4.927 4.470 -0.007 0.000 0.273 37 S C 0.541 175.131 174.600 -0.016 0.000 1.311 37 S CA -0.678 57.528 58.200 0.008 0.000 1.034 37 S CB 0.911 64.318 63.200 0.345 0.000 0.939 37 S HN 0.722 nan 8.310 nan 0.000 0.513 38 L N 4.250 125.520 121.223 0.077 0.000 2.592 38 L HA 0.246 4.582 4.340 -0.007 0.000 0.227 38 L C 2.398 179.429 176.870 0.270 0.000 1.127 38 L CA 0.271 55.213 54.840 0.170 0.000 0.884 38 L CB -0.746 41.395 42.059 0.136 0.000 1.065 38 L HN 0.950 nan 8.230 nan 0.000 0.457 39 G N 0.448 109.387 108.800 0.232 0.000 2.586 39 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.218 39 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.218 39 G C 1.456 176.541 174.900 0.308 0.000 1.216 39 G CA 0.759 46.007 45.100 0.247 0.000 0.786 39 G HN 0.283 nan 8.290 nan 0.000 0.583 40 E N -0.297 120.113 120.200 0.351 0.000 2.075 40 E HA 0.031 4.376 4.350 -0.007 0.000 0.190 40 E C 2.167 178.944 176.600 0.296 0.000 0.969 40 E CA 0.060 56.673 56.400 0.355 0.000 0.815 40 E CB -0.481 29.498 29.700 0.466 0.000 0.776 40 E HN 0.394 nan 8.360 nan 0.000 0.457 41 F N 2.241 122.274 119.950 0.139 0.000 2.115 41 F HA -0.316 4.207 4.527 -0.007 0.000 0.300 41 F C 2.474 178.230 175.800 -0.073 0.000 1.092 41 F CA 2.225 60.130 58.000 -0.159 0.000 1.245 41 F CB -0.355 38.404 39.000 -0.402 0.000 0.995 41 F HN 0.160 nan 8.300 nan 0.000 0.481 42 H N 0.275 119.386 119.070 0.067 0.000 2.422 42 H HA -0.138 4.414 4.556 -0.007 0.000 0.298 42 H C 1.586 176.872 175.328 -0.070 0.000 1.098 42 H CA 2.152 58.198 56.048 -0.003 0.000 1.315 42 H CB -0.502 29.319 29.762 0.098 0.000 1.382 42 H HN 0.252 nan 8.280 nan 0.000 0.523 43 N N 0.225 118.832 118.700 -0.155 0.000 2.336 43 N HA 0.035 4.770 4.740 -0.007 0.000 0.189 43 N C -0.080 175.310 175.510 -0.199 0.000 1.113 43 N CA 0.073 53.012 53.050 -0.184 0.000 0.858 43 N CB 0.535 39.021 38.487 -0.002 0.000 0.970 43 N HN 0.333 nan 8.380 nan 0.000 0.471 44 L N 0.987 122.028 121.223 -0.303 0.000 2.466 44 L HA 0.121 4.457 4.340 -0.007 0.000 0.257 44 L C 1.166 177.862 176.870 -0.290 0.000 1.189 44 L CA -0.439 54.222 54.840 -0.299 0.000 0.813 44 L CB 0.475 42.248 42.059 -0.476 0.000 1.118 44 L HN 0.069 nan 8.230 nan 0.000 0.471 45 S N -0.723 114.857 115.700 -0.200 0.000 2.584 45 S HA 0.023 4.488 4.470 -0.007 0.000 0.270 45 S C 0.541 175.032 174.600 -0.181 0.000 1.346 45 S CA -0.712 57.394 58.200 -0.157 0.000 1.018 45 S CB 0.972 64.114 63.200 -0.097 0.000 0.899 45 S HN 0.569 nan 8.310 nan 0.000 0.542 46 D N 1.539 121.858 120.400 -0.134 0.000 2.149 46 D HA -0.062 4.574 4.640 -0.007 0.000 0.198 46 D C 2.196 178.439 176.300 -0.095 0.000 0.990 46 D CA 1.741 55.672 54.000 -0.115 0.000 0.839 46 D CB -0.841 39.915 40.800 -0.073 0.000 0.948 46 D HN 0.712 nan 8.370 nan 0.000 0.460 47 A N 1.010 123.784 122.820 -0.076 0.000 1.883 47 A HA -0.224 4.092 4.320 -0.007 0.000 0.217 47 A C 2.077 179.627 177.584 -0.057 0.000 1.186 47 A CA 1.557 53.563 52.037 -0.052 0.000 0.624 47 A CB -0.374 18.603 19.000 -0.038 0.000 0.822 47 A HN 0.152 nan 8.150 nan 0.000 0.444 48 K N -0.368 119.979 120.400 -0.088 0.000 2.148 48 K HA -0.082 4.234 4.320 -0.007 0.000 0.204 48 K C 2.060 178.587 176.600 -0.122 0.000 1.050 48 K CA 1.371 57.606 56.287 -0.087 0.000 0.942 48 K CB -0.124 32.310 32.500 -0.109 0.000 0.724 48 K HN 0.429 nan 8.250 nan 0.000 0.446 49 K N 0.595 120.862 120.400 -0.223 0.000 2.057 49 K HA -0.092 4.224 4.320 -0.007 0.000 0.206 49 K C 2.107 178.721 176.600 0.024 0.000 1.050 49 K CA 1.148 57.326 56.287 -0.181 0.000 0.935 49 K CB -0.018 32.317 32.500 -0.276 0.000 0.715 49 K HN 0.074 nan 8.250 nan 0.000 0.439 50 R N 0.832 121.319 120.500 -0.021 0.000 2.148 50 R HA -0.098 4.237 4.340 -0.007 0.000 0.223 50 R C 2.224 178.532 176.300 0.012 0.000 1.088 50 R CA 0.912 57.010 56.100 -0.005 0.000 0.985 50 R CB -0.039 30.248 30.300 -0.022 0.000 0.880 50 R HN 0.327 nan 8.270 nan 0.000 0.451 51 E N 1.028 121.238 120.200 0.017 0.000 2.077 51 E HA -0.212 4.133 4.350 -0.007 0.000 0.193 51 E C 1.860 178.496 176.600 0.060 0.000 0.989 51 E CA 0.923 57.343 56.400 0.034 0.000 0.800 51 E CB 0.048 29.770 29.700 0.038 0.000 0.746 51 E HN 0.127 nan 8.360 nan 0.000 0.452 52 L N 1.643 122.923 121.223 0.096 0.000 2.017 52 L HA -0.176 4.160 4.340 -0.007 0.000 0.208 52 L C 2.296 179.201 176.870 0.059 0.000 1.073 52 L CA 1.998 56.908 54.840 0.116 0.000 0.745 52 L CB -0.635 41.531 42.059 0.178 0.000 0.894 52 L HN -0.018 nan 8.230 nan 0.000 0.432 53 K N 0.124 120.549 120.400 0.041 0.000 2.063 53 K HA -0.098 4.218 4.320 -0.007 0.000 0.208 53 K C 1.985 178.587 176.600 0.003 0.000 1.048 53 K CA 1.810 58.099 56.287 0.003 0.000 0.928 53 K CB -0.749 31.742 32.500 -0.015 0.000 0.713 53 K HN 0.449 nan 8.250 nan 0.000 0.442 54 A N -0.044 122.783 122.820 0.011 0.000 1.877 54 A HA -0.091 4.225 4.320 -0.007 0.000 0.216 54 A C 2.370 179.964 177.584 0.017 0.000 1.186 54 A CA 1.833 53.876 52.037 0.009 0.000 0.620 54 A CB -0.829 18.177 19.000 0.010 0.000 0.822 54 A HN 0.115 nan 8.150 nan 0.000 0.443 55 V N -0.022 119.909 119.914 0.029 0.000 2.261 55 V HA -0.269 3.846 4.120 -0.007 0.000 0.246 55 V C 3.096 179.209 176.094 0.032 0.000 1.047 55 V CA 2.054 64.375 62.300 0.035 0.000 1.015 55 V CB -1.345 30.509 31.823 0.052 0.000 0.642 55 V HN 0.626 nan 8.190 nan 0.000 0.446 56 A N -0.098 122.741 122.820 0.032 0.000 1.892 56 A HA -0.309 4.007 4.320 -0.007 0.000 0.218 56 A C 1.996 179.591 177.584 0.018 0.000 1.188 56 A CA 2.318 54.370 52.037 0.027 0.000 0.631 56 A CB -0.782 18.226 19.000 0.014 0.000 0.822 56 A HN 0.552 nan 8.150 nan 0.000 0.447 57 D N 0.050 120.455 120.400 0.009 0.000 2.123 57 D HA -0.120 4.515 4.640 -0.007 0.000 0.196 57 D C 1.387 177.692 176.300 0.008 0.000 0.992 57 D CA 1.489 55.491 54.000 0.004 0.000 0.833 57 D CB -0.430 40.367 40.800 -0.004 0.000 0.954 57 D HN 0.400 nan 8.370 nan 0.000 0.455 58 D N -0.382 120.025 120.400 0.011 0.000 2.178 58 D HA -0.090 4.546 4.640 -0.007 0.000 0.201 58 D C 1.801 178.111 176.300 0.016 0.000 0.980 58 D CA 0.300 54.307 54.000 0.012 0.000 0.842 58 D CB -0.052 40.755 40.800 0.013 0.000 0.948 58 D HN 0.122 nan 8.370 nan 0.000 0.472 59 L N -0.527 120.709 121.223 0.022 0.000 2.492 59 L HA 0.228 4.563 4.340 -0.007 0.000 0.223 59 L C 1.554 178.441 176.870 0.028 0.000 1.132 59 L CA 0.723 55.580 54.840 0.028 0.000 0.850 59 L CB -0.438 41.644 42.059 0.038 0.000 0.966 59 L HN 0.193 nan 8.230 nan 0.000 0.454 60 G N -0.043 108.771 108.800 0.023 0.000 2.160 60 G HA2 -0.286 3.669 3.960 -0.007 0.000 0.251 60 G HA3 -0.286 3.669 3.960 -0.007 0.000 0.251 60 G C 0.084 175.003 174.900 0.031 0.000 1.008 60 G CA 0.497 45.610 45.100 0.022 0.000 0.724 60 G HN 0.275 nan 8.290 nan 0.000 0.514 61 L N 1.648 122.893 121.223 0.036 0.000 2.275 61 L HA 0.751 5.086 4.340 -0.007 0.000 0.288 61 L C 0.536 177.424 176.870 0.031 0.000 1.046 61 L CA -0.219 54.649 54.840 0.048 0.000 0.805 61 L CB 1.363 43.457 42.059 0.060 0.000 1.193 61 L HN 0.083 nan 8.230 nan 0.000 0.426 62 T N 4.371 118.946 114.554 0.035 0.000 2.889 62 T HA 0.531 4.877 4.350 -0.007 0.000 0.291 62 T C -0.444 174.260 174.700 0.005 0.000 0.995 62 T CA -0.336 61.774 62.100 0.016 0.000 1.092 62 T CB 1.199 70.082 68.868 0.024 0.000 0.954 62 T HN 0.397 nan 8.240 nan 0.000 0.506 63 V N 5.082 124.980 119.914 -0.027 0.000 2.495 63 V HA 0.630 4.745 4.120 -0.007 0.000 0.298 63 V C 0.030 176.077 176.094 -0.077 0.000 1.031 63 V CA -0.883 61.380 62.300 -0.061 0.000 0.871 63 V CB 1.327 33.086 31.823 -0.107 0.000 0.988 63 V HN 0.947 nan 8.190 nan 0.000 0.432 64 M N 3.742 123.294 119.600 -0.080 0.000 2.727 64 M HA 0.908 5.384 4.480 -0.007 0.000 0.300 64 M C -1.195 175.040 176.300 -0.109 0.000 1.246 64 M CA -0.307 54.942 55.300 -0.086 0.000 0.835 64 M CB 2.336 34.883 32.600 -0.087 0.000 1.755 64 M HN 0.496 nan 8.290 nan 0.000 0.473 65 C N 0.457 119.709 119.300 -0.079 0.000 2.971 65 C HA 0.985 5.440 4.460 -0.007 0.000 0.310 65 C C -0.140 174.821 174.990 -0.048 0.000 1.285 65 C CA -0.705 58.278 59.018 -0.058 0.000 1.593 65 C CB 1.246 28.979 27.740 -0.012 0.000 2.076 65 C HN 1.216 nan 8.230 nan 0.000 0.472 66 C N 0.747 120.019 119.300 -0.046 0.000 3.332 66 C HA 0.928 5.384 4.460 -0.007 0.000 0.329 66 C C -1.136 173.782 174.990 -0.119 0.000 1.434 66 C CA -0.618 58.297 59.018 -0.172 0.000 1.314 66 C CB 0.657 28.409 27.740 0.019 0.000 1.664 66 C HN 1.125 nan 8.230 nan 0.000 0.457 67 I N -0.198 120.230 120.570 -0.236 0.000 2.947 67 I HA 0.638 4.804 4.170 -0.007 0.000 0.301 67 I C -0.811 175.209 176.117 -0.162 0.000 1.453 67 I CA -0.230 61.006 61.300 -0.107 0.000 0.984 67 I CB 2.283 40.286 38.000 0.006 0.000 1.333 67 I HN 1.254 nan 8.210 nan 0.000 0.475 68 G N 6.435 115.209 108.800 -0.043 0.000 2.938 68 G HA2 0.480 4.436 3.960 -0.007 0.000 0.308 68 G HA3 0.480 4.436 3.960 -0.007 0.000 0.308 68 G C -0.838 174.160 174.900 0.162 0.000 1.422 68 G CA -0.418 44.714 45.100 0.053 0.000 1.071 68 G HN 0.492 nan 8.290 nan 0.000 0.530 69 L N 1.782 123.062 121.223 0.093 0.000 2.578 69 L HA 0.058 4.394 4.340 -0.007 0.000 0.279 69 L C 0.975 177.928 176.870 0.138 0.000 1.227 69 L CA 0.337 55.268 54.840 0.152 0.000 0.900 69 L CB 0.420 42.512 42.059 0.055 0.000 1.144 69 L HN 0.368 nan 8.230 nan 0.000 0.496 70 K N 1.341 121.811 120.400 0.117 0.000 2.180 70 K HA 0.044 4.360 4.320 -0.007 0.000 0.251 70 K C 1.137 177.707 176.600 -0.049 0.000 1.014 70 K CA -0.253 56.018 56.287 -0.028 0.000 0.913 70 K CB 0.998 33.389 32.500 -0.182 0.000 1.008 70 K HN 0.550 nan 8.250 nan 0.000 0.490 71 S N 1.523 117.186 115.700 -0.061 0.000 2.387 71 S HA -0.195 4.270 4.470 -0.007 0.000 0.230 71 S C 1.500 176.069 174.600 -0.052 0.000 1.035 71 S CA 2.019 60.206 58.200 -0.023 0.000 1.014 71 S CB -0.255 62.930 63.200 -0.025 0.000 0.836 71 S HN 0.692 nan 8.310 nan 0.000 0.466 72 E N -1.128 118.943 120.200 -0.215 0.000 2.409 72 E HA -0.131 4.215 4.350 -0.007 0.000 0.198 72 E C 0.583 177.077 176.600 -0.176 0.000 1.024 72 E CA 0.934 57.165 56.400 -0.283 0.000 0.861 72 E CB -0.344 29.048 29.700 -0.513 0.000 0.788 72 E HN 0.835 nan 8.360 nan 0.000 0.521 73 Y N 0.760 121.092 120.300 0.052 0.000 2.660 73 Y HA 0.165 4.711 4.550 -0.006 0.000 0.254 73 Y C 0.290 176.349 175.900 0.266 0.000 1.176 73 Y CA -1.151 57.036 58.100 0.144 0.000 1.195 73 Y CB 0.645 39.156 38.460 0.085 0.000 1.190 73 Y HN -0.068 nan 8.280 nan 0.000 0.535 74 D N 0.913 121.500 120.400 0.313 0.000 2.455 74 D HA -0.112 4.524 4.640 -0.007 0.000 0.265 74 D C 0.723 177.281 176.300 0.430 0.000 1.284 74 D CA 0.569 54.749 54.000 0.300 0.000 0.944 74 D CB 0.190 41.122 40.800 0.221 0.000 1.121 74 D HN 0.144 nan 8.370 nan 0.000 0.525 75 F N 2.479 122.529 119.950 0.166 0.000 2.333 75 F HA -0.066 4.457 4.527 -0.007 0.000 0.300 75 F C 2.306 178.198 175.800 0.153 0.000 1.083 75 F CA 0.765 58.868 58.000 0.172 0.000 1.395 75 F CB -0.539 38.590 39.000 0.215 0.000 1.056 75 F HN 0.522 nan 8.300 nan 0.000 0.529 76 A N -1.460 121.563 122.820 0.339 0.000 2.267 76 A HA 0.116 4.432 4.320 -0.007 0.000 0.213 76 A C 1.320 179.026 177.584 0.202 0.000 1.192 76 A CA 0.164 52.357 52.037 0.260 0.000 0.851 76 A CB -0.488 18.687 19.000 0.292 0.000 0.881 76 A HN 0.094 nan 8.150 nan 0.000 0.494 77 S N 1.407 117.233 115.700 0.209 0.000 2.552 77 S HA 0.141 4.607 4.470 -0.007 0.000 0.289 77 S C -0.926 173.698 174.600 0.040 0.000 1.304 77 S CA -0.577 57.717 58.200 0.156 0.000 1.063 77 S CB 0.715 64.008 63.200 0.155 0.000 0.848 77 S HN 0.345 nan 8.310 nan 0.000 0.499 78 P HA -0.004 nan 4.420 nan 0.000 0.233 78 P C -0.015 177.275 177.300 -0.016 0.000 1.167 78 P CA 0.364 63.419 63.100 -0.074 0.000 0.770 78 P CB -0.044 31.593 31.700 -0.105 0.000 0.837 79 D N 0.799 121.212 120.400 0.022 0.000 2.316 79 D HA 0.031 4.666 4.640 -0.007 0.000 0.245 79 D C 1.206 177.525 176.300 0.030 0.000 1.171 79 D CA -0.251 53.766 54.000 0.028 0.000 0.856 79 D CB 0.925 41.751 40.800 0.044 0.000 1.090 79 D HN -0.282 nan 8.370 nan 0.000 0.476 80 K N 1.901 122.311 120.400 0.017 0.000 2.057 80 K HA -0.129 4.187 4.320 -0.007 0.000 0.207 80 K C 1.864 178.481 176.600 0.028 0.000 1.049 80 K CA 1.093 57.388 56.287 0.013 0.000 0.931 80 K CB -0.438 32.063 32.500 0.002 0.000 0.714 80 K HN 0.583 nan 8.250 nan 0.000 0.440 81 S N 0.137 115.858 115.700 0.035 0.000 2.419 81 S HA -0.109 4.357 4.470 -0.007 0.000 0.235 81 S C 2.133 176.777 174.600 0.074 0.000 1.019 81 S CA 1.445 59.674 58.200 0.047 0.000 0.982 81 S CB -0.566 62.659 63.200 0.042 0.000 0.789 81 S HN 0.014 nan 8.310 nan 0.000 0.490 82 V N 2.135 122.097 119.914 0.081 0.000 2.346 82 V HA -0.030 4.085 4.120 -0.007 0.000 0.244 82 V C 2.915 179.104 176.094 0.159 0.000 1.037 82 V CA 1.624 63.997 62.300 0.121 0.000 1.029 82 V CB -0.713 31.177 31.823 0.112 0.000 0.663 82 V HN 0.445 nan 8.190 nan 0.000 0.454 83 R N 0.251 120.814 120.500 0.104 0.000 2.081 83 R HA -0.148 4.188 4.340 -0.007 0.000 0.235 83 R C 2.052 178.356 176.300 0.007 0.000 1.131 83 R CA 1.715 57.848 56.100 0.055 0.000 0.960 83 R CB -0.523 29.770 30.300 -0.011 0.000 0.856 83 R HN 0.497 nan 8.270 nan 0.000 0.436 84 D N 0.821 121.235 120.400 0.022 0.000 2.117 84 D HA -0.116 4.519 4.640 -0.007 0.000 0.197 84 D C 1.854 178.195 176.300 0.068 0.000 0.987 84 D CA 1.525 55.534 54.000 0.016 0.000 0.829 84 D CB -0.272 40.541 40.800 0.022 0.000 0.961 84 D HN 0.221 nan 8.370 nan 0.000 0.460 85 A N 0.754 123.654 122.820 0.135 0.000 1.902 85 A HA -0.035 4.281 4.320 -0.007 0.000 0.217 85 A C 2.385 180.108 177.584 0.232 0.000 1.181 85 A CA 2.156 54.320 52.037 0.211 0.000 0.623 85 A CB -1.093 18.082 19.000 0.293 0.000 0.818 85 A HN 0.310 nan 8.150 nan 0.000 0.443 86 G N -0.491 108.513 108.800 0.340 0.000 2.402 86 G HA2 -0.190 3.766 3.960 -0.007 0.000 0.216 86 G HA3 -0.190 3.766 3.960 -0.007 0.000 0.216 86 G C 1.769 176.940 174.900 0.452 0.000 1.162 86 G CA 2.106 47.477 45.100 0.451 0.000 0.777 86 G HN 0.670 nan 8.290 nan 0.000 0.539 87 T N -0.501 114.151 114.554 0.163 0.000 2.746 87 T HA -0.065 4.281 4.350 -0.007 0.000 0.267 87 T C 2.055 176.809 174.700 0.089 0.000 1.039 87 T CA 1.714 63.831 62.100 0.029 0.000 1.142 87 T CB -0.188 68.561 68.868 -0.198 0.000 0.866 87 T HN 0.270 nan 8.240 nan 0.000 0.444 88 E N 0.381 120.618 120.200 0.062 0.000 2.077 88 E HA -0.019 4.327 4.350 -0.007 0.000 0.193 88 E C 1.749 178.367 176.600 0.030 0.000 0.989 88 E CA 1.049 57.474 56.400 0.042 0.000 0.800 88 E CB -0.596 29.135 29.700 0.053 0.000 0.746 88 E HN 0.769 nan 8.360 nan 0.000 0.452 89 Y N 0.121 120.327 120.300 -0.157 0.000 2.128 89 Y HA -0.269 4.277 4.550 -0.007 0.000 0.284 89 Y C 2.002 177.770 175.900 -0.220 0.000 1.154 89 Y CA 1.451 59.363 58.100 -0.314 0.000 1.149 89 Y CB -0.144 37.817 38.460 -0.832 0.000 0.976 89 Y HN -0.112 nan 8.280 nan 0.000 0.505 90 V N 1.013 120.859 119.914 -0.113 0.000 2.490 90 V HA -0.307 3.809 4.120 -0.007 0.000 0.250 90 V C 2.174 178.148 176.094 -0.201 0.000 1.061 90 V CA 2.220 64.437 62.300 -0.138 0.000 1.064 90 V CB -0.587 31.423 31.823 0.313 0.000 0.670 90 V HN 0.387 nan 8.190 nan 0.000 0.461 91 K N -0.072 120.277 120.400 -0.084 0.000 2.057 91 K HA -0.142 4.174 4.320 -0.007 0.000 0.207 91 K C 2.364 178.895 176.600 -0.115 0.000 1.049 91 K CA 1.361 57.605 56.287 -0.071 0.000 0.931 91 K CB -0.240 32.243 32.500 -0.029 0.000 0.714 91 K HN 0.429 nan 8.250 nan 0.000 0.440 92 R N 0.733 121.135 120.500 -0.163 0.000 2.115 92 R HA -0.033 4.303 4.340 -0.007 0.000 0.230 92 R C 2.348 178.491 176.300 -0.261 0.000 1.111 92 R CA 0.869 56.885 56.100 -0.139 0.000 0.976 92 R CB -0.338 29.907 30.300 -0.092 0.000 0.870 92 R HN 0.188 nan 8.270 nan 0.000 0.445 93 L N 0.693 121.608 121.223 -0.514 0.000 2.083 93 L HA -0.165 4.171 4.340 -0.007 0.000 0.209 93 L C 2.322 178.931 176.870 -0.436 0.000 1.083 93 L CA 1.182 55.696 54.840 -0.544 0.000 0.752 93 L CB -0.418 41.231 42.059 -0.683 0.000 0.899 93 L HN 0.212 nan 8.230 nan 0.000 0.433 94 L N -0.562 120.398 121.223 -0.439 0.000 2.201 94 L HA -0.201 4.135 4.340 -0.007 0.000 0.212 94 L C 2.080 178.902 176.870 -0.079 0.000 1.105 94 L CA 0.763 55.425 54.840 -0.296 0.000 0.775 94 L CB -0.528 41.459 42.059 -0.120 0.000 0.913 94 L HN 0.268 nan 8.230 nan 0.000 0.440 95 D N -0.052 120.350 120.400 0.004 0.000 2.144 95 D HA -0.161 4.475 4.640 -0.007 0.000 0.200 95 D C 1.749 178.033 176.300 -0.027 0.000 0.978 95 D CA 1.029 55.063 54.000 0.057 0.000 0.833 95 D CB -0.091 40.773 40.800 0.107 0.000 0.961 95 D HN 0.266 nan 8.370 nan 0.000 0.470 96 D N -0.091 120.294 120.400 -0.024 0.000 2.144 96 D HA -0.090 4.546 4.640 -0.007 0.000 0.200 96 D C 2.197 178.469 176.300 -0.046 0.000 0.978 96 D CA 0.478 54.496 54.000 0.031 0.000 0.833 96 D CB -0.367 40.515 40.800 0.137 0.000 0.961 96 D HN 0.203 nan 8.370 nan 0.000 0.470 97 C N 0.224 119.452 119.300 -0.120 0.000 2.429 97 C HA -0.145 4.311 4.460 -0.007 0.000 0.277 97 C C 2.586 177.475 174.990 -0.168 0.000 1.262 97 C CA 0.571 59.507 59.018 -0.137 0.000 1.733 97 C CB -1.175 26.478 27.740 -0.145 0.000 2.010 97 C HN 0.452 nan 8.230 nan 0.000 0.483 98 H N 0.748 119.576 119.070 -0.402 0.000 2.319 98 H HA -0.133 4.419 4.556 -0.007 0.000 0.299 98 H C 2.031 177.191 175.328 -0.280 0.000 1.092 98 H CA 1.998 57.728 56.048 -0.530 0.000 1.302 98 H CB -0.631 28.464 29.762 -1.112 0.000 1.373 98 H HN 0.430 nan 8.280 nan 0.000 0.497 99 L N -0.246 120.804 121.223 -0.289 0.000 2.043 99 L HA -0.174 4.162 4.340 -0.007 0.000 0.212 99 L C 1.889 178.640 176.870 -0.198 0.000 1.075 99 L CA 1.609 56.305 54.840 -0.241 0.000 0.752 99 L CB -0.232 41.778 42.059 -0.081 0.000 0.891 99 L HN 0.348 nan 8.230 nan 0.000 0.432 100 L N -0.222 120.912 121.223 -0.149 0.000 2.552 100 L HA 0.113 4.449 4.340 -0.007 0.000 0.227 100 L C 1.453 178.241 176.870 -0.137 0.000 1.146 100 L CA 0.536 55.299 54.840 -0.127 0.000 0.858 100 L CB -0.593 41.377 42.059 -0.148 0.000 0.969 100 L HN 0.568 nan 8.230 nan 0.000 0.451 101 G N 0.620 109.314 108.800 -0.178 0.000 2.198 101 G HA2 -0.286 3.670 3.960 -0.007 0.000 0.260 101 G HA3 -0.286 3.670 3.960 -0.007 0.000 0.260 101 G C 0.366 175.216 174.900 -0.083 0.000 1.025 101 G CA 0.113 45.131 45.100 -0.136 0.000 0.769 101 G HN 0.507 nan 8.290 nan 0.000 0.507 102 A N 0.573 123.340 122.820 -0.089 0.000 2.492 102 A HA 0.639 4.954 4.320 -0.007 0.000 0.254 102 A C 0.101 177.670 177.584 -0.025 0.000 1.091 102 A CA -0.346 51.654 52.037 -0.062 0.000 0.768 102 A CB 0.616 19.573 19.000 -0.073 0.000 1.028 102 A HN 0.231 nan 8.150 nan 0.000 0.498 103 P HA 0.059 nan 4.420 nan 0.000 0.227 103 P C -0.064 177.249 177.300 0.023 0.000 1.161 103 P CA 0.714 63.821 63.100 0.012 0.000 0.788 103 P CB 0.172 31.878 31.700 0.011 0.000 0.822 104 V N 0.368 120.280 119.914 -0.005 0.000 2.841 104 V HA 0.401 4.517 4.120 -0.007 0.000 0.310 104 V C -1.145 174.953 176.094 0.008 0.000 1.090 104 V CA -0.735 61.557 62.300 -0.013 0.000 0.930 104 V CB 2.471 34.226 31.823 -0.114 0.000 1.014 104 V HN -0.117 nan 8.190 nan 0.000 0.425 105 F N 4.006 123.856 119.950 -0.167 0.000 2.382 105 F HA 0.868 5.391 4.527 -0.007 0.000 0.361 105 F C 0.085 175.720 175.800 -0.275 0.000 1.109 105 F CA -0.517 57.338 58.000 -0.242 0.000 1.031 105 F CB 0.800 39.614 39.000 -0.310 0.000 1.234 105 F HN 0.702 nan 8.300 nan 0.000 0.445 106 A N 3.475 125.946 122.820 -0.581 0.000 2.464 106 A HA 1.002 5.318 4.320 -0.007 0.000 0.268 106 A C 0.412 177.694 177.584 -0.503 0.000 1.244 106 A CA -0.320 51.430 52.037 -0.478 0.000 0.871 106 A CB 0.542 19.390 19.000 -0.254 0.000 1.400 106 A HN 1.919 nan 8.150 nan 0.000 0.455 107 G N -1.943 106.672 108.800 -0.308 0.000 2.508 107 G HA2 0.077 4.033 3.960 -0.007 0.000 0.220 107 G HA3 0.077 4.033 3.960 -0.007 0.000 0.220 107 G C -0.693 174.043 174.900 -0.274 0.000 1.287 107 G CA -0.238 44.686 45.100 -0.294 0.000 0.916 107 G HN 1.189 nan 8.290 nan 0.000 0.574 108 L N 2.584 123.602 121.223 -0.342 0.000 2.399 108 L HA 0.308 4.643 4.340 -0.007 0.000 0.257 108 L C 2.207 178.881 176.870 -0.327 0.000 1.236 108 L CA 1.423 56.053 54.840 -0.351 0.000 1.144 108 L CB -0.899 40.938 42.059 -0.369 0.000 1.379 108 L HN 0.942 nan 8.230 nan 0.000 0.414 109 T N -2.818 111.620 114.554 -0.193 0.000 3.129 109 T HA 0.009 4.355 4.350 -0.007 0.000 0.251 109 T C 0.909 175.591 174.700 -0.029 0.000 1.117 109 T CA 0.022 62.007 62.100 -0.192 0.000 1.034 109 T CB -0.311 68.344 68.868 -0.355 0.000 0.968 109 T HN 0.353 nan 8.240 nan 0.000 0.526 110 F N 0.270 120.064 119.950 -0.259 0.000 2.838 110 F HA 0.650 5.173 4.527 -0.007 0.000 0.329 110 F C 0.113 175.847 175.800 -0.109 0.000 1.116 110 F CA -2.167 55.725 58.000 -0.180 0.000 1.155 110 F CB -0.415 38.500 39.000 -0.141 0.000 1.106 110 F HN 0.425 nan 8.300 nan 0.000 0.538 111 C N -0.436 118.457 119.300 -0.677 0.000 3.295 111 C HA 0.885 5.341 4.460 -0.007 0.000 0.341 111 C C -0.119 174.727 174.990 -0.240 0.000 1.418 111 C CA -0.967 57.795 59.018 -0.426 0.000 1.240 111 C CB 0.956 28.290 27.740 -0.677 0.000 1.562 111 C HN 0.660 nan 8.230 nan 0.000 0.457 112 A N 0.103 122.890 122.820 -0.055 0.000 2.363 112 A HA 0.681 4.997 4.320 -0.007 0.000 0.270 112 A C -1.079 176.571 177.584 0.110 0.000 1.121 112 A CA 0.060 52.127 52.037 0.050 0.000 0.800 112 A CB 0.210 19.267 19.000 0.095 0.000 1.052 112 A HN 1.582 nan 8.150 nan 0.000 0.493 113 W N 5.132 126.392 121.300 -0.067 0.000 2.957 113 W HA 0.621 5.277 4.660 -0.005 0.000 0.336 113 W C -2.570 173.947 176.519 -0.004 0.000 1.087 113 W CA -1.798 55.520 57.345 -0.045 0.000 1.235 113 W CB 1.696 31.104 29.460 -0.087 0.000 1.399 113 W HN 0.565 nan 8.180 nan 0.000 0.480 114 P HA 0.352 nan 4.420 nan 0.000 0.284 114 P C -1.765 175.432 177.300 -0.172 0.000 1.258 114 P CA -0.319 62.368 63.100 -0.688 0.000 0.824 114 P CB 2.439 33.666 31.700 -0.789 0.000 1.038 115 Q N 0.326 120.140 119.800 0.023 0.000 2.426 115 Q HA 0.450 4.786 4.340 -0.007 0.000 0.278 115 Q C -1.579 174.521 176.000 0.166 0.000 1.007 115 Q CA -0.513 55.356 55.803 0.110 0.000 0.850 115 Q CB 1.916 30.779 28.738 0.208 0.000 1.427 115 Q HN 0.431 nan 8.270 nan 0.000 0.391 116 S N 2.810 118.504 115.700 -0.011 0.000 2.578 116 S HA 0.656 5.122 4.470 -0.007 0.000 0.301 116 S C -2.586 171.632 174.600 -0.637 0.000 1.091 116 S CA -1.092 56.975 58.200 -0.222 0.000 1.032 116 S CB 1.601 64.712 63.200 -0.149 0.000 1.064 116 S HN 0.514 nan 8.310 nan 0.000 0.508 117 P HA 0.245 nan 4.420 nan 0.000 0.269 117 P C -2.568 174.271 177.300 -0.768 0.000 1.215 117 P CA -0.921 61.188 63.100 -1.652 0.000 0.780 117 P CB -0.512 30.290 31.700 -1.497 0.000 0.898 118 P HA 0.100 nan 4.420 nan 0.000 0.268 118 P C 0.895 178.052 177.300 -0.238 0.000 1.205 118 P CA 0.042 62.974 63.100 -0.280 0.000 0.771 118 P CB 0.304 31.922 31.700 -0.136 0.000 0.858 119 L N 1.544 122.678 121.223 -0.149 0.000 2.189 119 L HA -0.193 4.142 4.340 -0.007 0.000 0.214 119 L C 1.418 178.235 176.870 -0.088 0.000 1.097 119 L CA 1.608 56.380 54.840 -0.114 0.000 0.764 119 L CB -0.707 41.307 42.059 -0.074 0.000 0.900 119 L HN 0.505 nan 8.230 nan 0.000 0.436 120 D N -1.860 118.500 120.400 -0.066 0.000 2.349 120 D HA -0.043 4.592 4.640 -0.007 0.000 0.214 120 D C 0.991 177.276 176.300 -0.025 0.000 1.063 120 D CA -0.134 53.848 54.000 -0.030 0.000 0.847 120 D CB 0.024 40.826 40.800 0.003 0.000 0.933 120 D HN 0.036 nan 8.370 nan 0.000 0.513 121 M N 1.370 120.918 119.600 -0.087 0.000 2.307 121 M HA 0.043 4.518 4.480 -0.007 0.000 0.346 121 M C 0.184 176.452 176.300 -0.054 0.000 1.552 121 M CA 0.308 55.553 55.300 -0.093 0.000 1.116 121 M CB 0.848 33.242 32.600 -0.342 0.000 1.889 121 M HN -0.185 nan 8.290 nan 0.000 0.460 122 K N 2.516 122.930 120.400 0.022 0.000 2.329 122 K HA 0.169 4.485 4.320 -0.007 0.000 0.198 122 K C -0.173 176.462 176.600 0.058 0.000 1.085 122 K CA 0.440 56.743 56.287 0.027 0.000 0.961 122 K CB 0.385 32.906 32.500 0.035 0.000 0.971 122 K HN 0.590 nan 8.250 nan 0.000 0.502 123 D N 0.982 121.448 120.400 0.110 0.000 2.649 123 D HA 0.121 4.757 4.640 -0.007 0.000 0.249 123 D C 0.254 176.702 176.300 0.247 0.000 1.112 123 D CA -0.295 53.792 54.000 0.146 0.000 0.850 123 D CB 1.650 42.529 40.800 0.131 0.000 1.399 123 D HN -0.018 nan 8.370 nan 0.000 0.503 124 K N 2.884 123.441 120.400 0.262 0.000 2.367 124 K HA 0.115 4.431 4.320 -0.007 0.000 0.194 124 K C 1.535 178.336 176.600 0.334 0.000 1.027 124 K CA -0.266 56.258 56.287 0.395 0.000 1.075 124 K CB 0.520 33.280 32.500 0.433 0.000 0.845 124 K HN 0.106 nan 8.250 nan 0.000 0.529 125 R N 2.142 122.776 120.500 0.223 0.000 2.096 125 R HA -0.075 4.261 4.340 -0.007 0.000 0.240 125 R C -0.942 175.448 176.300 0.149 0.000 1.139 125 R CA 1.752 57.940 56.100 0.148 0.000 0.952 125 R CB -1.252 29.106 30.300 0.098 0.000 0.854 125 R HN 0.220 nan 8.270 nan 0.000 0.436 126 P HA -0.134 nan 4.420 nan 0.000 0.216 126 P C 0.540 177.864 177.300 0.040 0.000 1.150 126 P CA 1.349 64.492 63.100 0.072 0.000 0.837 126 P CB -0.111 31.612 31.700 0.037 0.000 0.786 127 Y N -1.148 119.216 120.300 0.106 0.000 2.220 127 Y HA -0.132 4.414 4.550 -0.007 0.000 0.291 127 Y C 2.378 178.305 175.900 0.045 0.000 1.129 127 Y CA 0.854 59.011 58.100 0.094 0.000 1.161 127 Y CB -1.453 37.085 38.460 0.130 0.000 0.997 127 Y HN -0.256 nan 8.280 nan 0.000 0.522 128 V N 0.059 120.085 119.914 0.187 0.000 2.343 128 V HA -0.273 3.843 4.120 -0.007 0.000 0.247 128 V C 1.813 177.927 176.094 0.033 0.000 1.051 128 V CA 2.068 64.452 62.300 0.140 0.000 1.036 128 V CB -0.525 31.360 31.823 0.104 0.000 0.654 128 V HN 0.348 nan 8.190 nan 0.000 0.451 129 D N -0.118 120.283 120.400 0.002 0.000 2.097 129 D HA -0.126 4.510 4.640 -0.007 0.000 0.195 129 D C 2.443 178.715 176.300 -0.047 0.000 0.989 129 D CA 1.167 55.130 54.000 -0.062 0.000 0.827 129 D CB -0.253 40.522 40.800 -0.041 0.000 0.966 129 D HN 0.349 nan 8.370 nan 0.000 0.456 130 R N 0.496 120.994 120.500 -0.003 0.000 2.081 130 R HA -0.047 4.288 4.340 -0.007 0.000 0.235 130 R C 2.250 178.594 176.300 0.074 0.000 1.131 130 R CA 1.183 57.287 56.100 0.006 0.000 0.960 130 R CB -0.240 30.053 30.300 -0.011 0.000 0.856 130 R HN 0.096 nan 8.270 nan 0.000 0.436 131 A N 1.171 124.098 122.820 0.179 0.000 1.902 131 A HA -0.138 4.178 4.320 -0.007 0.000 0.217 131 A C 2.125 179.928 177.584 0.365 0.000 1.181 131 A CA 1.196 53.470 52.037 0.395 0.000 0.623 131 A CB -0.442 18.911 19.000 0.590 0.000 0.818 131 A HN 0.187 nan 8.150 nan 0.000 0.443 132 I N -0.417 120.137 120.570 -0.026 0.000 2.286 132 I HA -0.202 3.964 4.170 -0.007 0.000 0.248 132 I C 2.376 178.427 176.117 -0.110 0.000 1.115 132 I CA 1.137 62.228 61.300 -0.348 0.000 1.392 132 I CB -0.264 37.350 38.000 -0.644 0.000 1.065 132 I HN 0.259 nan 8.210 nan 0.000 0.418 133 E N 0.478 120.633 120.200 -0.076 0.000 2.107 133 E HA -0.114 4.232 4.350 -0.007 0.000 0.191 133 E C 2.401 178.953 176.600 -0.080 0.000 0.982 133 E CA 0.984 57.340 56.400 -0.075 0.000 0.809 133 E CB -0.238 29.418 29.700 -0.073 0.000 0.756 133 E HN 0.328 nan 8.360 nan 0.000 0.459 134 S N 0.550 116.201 115.700 -0.082 0.000 2.370 134 S HA -0.112 4.353 4.470 -0.007 0.000 0.226 134 S C 2.209 176.682 174.600 -0.211 0.000 1.033 134 S CA 1.032 59.053 58.200 -0.299 0.000 1.011 134 S CB -0.154 62.713 63.200 -0.555 0.000 0.852 134 S HN 0.054 nan 8.310 nan 0.000 0.457 135 V N 1.696 121.681 119.914 0.118 0.000 2.358 135 V HA -0.132 3.983 4.120 -0.007 0.000 0.246 135 V C 2.279 178.352 176.094 -0.035 0.000 1.047 135 V CA 1.591 63.990 62.300 0.166 0.000 1.035 135 V CB -0.577 31.409 31.823 0.271 0.000 0.658 135 V HN 0.366 nan 8.190 nan 0.000 0.452 136 R N -0.241 120.231 120.500 -0.045 0.000 2.241 136 R HA -0.077 4.258 4.340 -0.007 0.000 0.224 136 R C 2.295 178.550 176.300 -0.074 0.000 1.101 136 R CA 0.949 57.006 56.100 -0.071 0.000 0.995 136 R CB -0.246 30.011 30.300 -0.071 0.000 0.870 136 R HN 0.480 nan 8.270 nan 0.000 0.463 137 R N -0.070 120.379 120.500 -0.084 0.000 2.275 137 R HA -0.014 4.322 4.340 -0.007 0.000 0.199 137 R C 1.674 177.935 176.300 -0.065 0.000 0.989 137 R CA 0.920 56.968 56.100 -0.086 0.000 1.016 137 R CB 0.490 30.718 30.300 -0.119 0.000 0.918 137 R HN 0.200 nan 8.270 nan 0.000 0.473 138 V N -3.586 116.301 119.914 -0.045 0.000 3.485 138 V HA 0.158 4.274 4.120 -0.007 0.000 0.280 138 V C 1.495 177.585 176.094 -0.006 0.000 1.495 138 V CA -0.098 62.206 62.300 0.007 0.000 1.018 138 V CB 0.112 32.013 31.823 0.130 0.000 0.818 138 V HN -0.002 nan 8.190 nan 0.000 0.436 139 I N 1.744 122.264 120.570 -0.083 0.000 2.335 139 I HA -0.157 4.009 4.170 -0.007 0.000 0.251 139 I C 2.375 178.475 176.117 -0.028 0.000 1.129 139 I CA 2.317 63.558 61.300 -0.098 0.000 1.402 139 I CB -0.306 37.611 38.000 -0.138 0.000 1.069 139 I HN 0.435 nan 8.210 nan 0.000 0.424 140 K N -0.164 120.209 120.400 -0.044 0.000 2.097 140 K HA -0.150 4.166 4.320 -0.007 0.000 0.206 140 K C 1.980 178.533 176.600 -0.079 0.000 1.049 140 K CA 1.793 58.048 56.287 -0.054 0.000 0.933 140 K CB -0.083 32.377 32.500 -0.067 0.000 0.717 140 K HN 0.278 nan 8.250 nan 0.000 0.442 141 V N 1.406 121.268 119.914 -0.088 0.000 2.287 141 V HA -0.280 3.836 4.120 -0.007 0.000 0.248 141 V C 2.495 178.529 176.094 -0.100 0.000 1.053 141 V CA 2.069 64.264 62.300 -0.176 0.000 1.027 141 V CB -0.823 30.927 31.823 -0.122 0.000 0.646 141 V HN 0.518 nan 8.190 nan 0.000 0.447 142 A N -0.421 122.443 122.820 0.072 0.000 1.902 142 A HA -0.243 4.073 4.320 -0.007 0.000 0.217 142 A C 2.164 179.826 177.584 0.129 0.000 1.181 142 A CA 1.903 54.049 52.037 0.182 0.000 0.623 142 A CB -0.473 18.713 19.000 0.311 0.000 0.818 142 A HN 0.640 nan 8.150 nan 0.000 0.443 143 E N 0.003 120.241 120.200 0.063 0.000 2.038 143 E HA -0.204 4.142 4.350 -0.007 0.000 0.195 143 E C 1.471 178.081 176.600 0.017 0.000 1.000 143 E CA 1.295 57.719 56.400 0.040 0.000 0.803 143 E CB -0.275 29.430 29.700 0.008 0.000 0.750 143 E HN 0.521 nan 8.360 nan 0.000 0.448 144 D N -0.230 120.137 120.400 -0.055 0.000 2.218 144 D HA -0.146 4.490 4.640 -0.007 0.000 0.204 144 D C 1.446 177.724 176.300 -0.037 0.000 0.976 144 D CA 1.088 55.029 54.000 -0.099 0.000 0.853 144 D CB -0.145 40.523 40.800 -0.219 0.000 0.939 144 D HN 0.367 nan 8.370 nan 0.000 0.481 145 Y N -0.125 120.141 120.300 -0.057 0.000 2.523 145 Y HA 0.137 4.683 4.550 -0.007 0.000 0.279 145 Y C 1.596 177.500 175.900 0.006 0.000 1.139 145 Y CA -0.078 57.980 58.100 -0.071 0.000 1.296 145 Y CB 0.671 39.084 38.460 -0.078 0.000 1.045 145 Y HN -0.001 nan 8.280 nan 0.000 0.538 146 G N 1.927 110.829 108.800 0.169 0.000 2.198 146 G HA2 -0.305 3.651 3.960 -0.007 0.000 0.257 146 G HA3 -0.305 3.651 3.960 -0.007 0.000 0.257 146 G C -0.326 174.647 174.900 0.121 0.000 1.042 146 G CA 0.127 45.299 45.100 0.120 0.000 0.791 146 G HN 0.333 nan 8.290 nan 0.000 0.502 147 I N 0.608 121.267 120.570 0.149 0.000 2.441 147 I HA 0.400 4.566 4.170 -0.007 0.000 0.295 147 I C 0.572 176.784 176.117 0.159 0.000 0.994 147 I CA -1.396 59.986 61.300 0.135 0.000 1.144 147 I CB 1.427 39.509 38.000 0.137 0.000 1.314 147 I HN -0.126 nan 8.210 nan 0.000 0.445 148 I N 5.454 126.106 120.570 0.138 0.000 2.471 148 I HA -0.007 4.158 4.170 -0.007 0.000 0.286 148 I C -0.425 175.821 176.117 0.215 0.000 1.079 148 I CA -0.060 61.336 61.300 0.160 0.000 1.398 148 I CB 0.162 38.234 38.000 0.120 0.000 1.403 148 I HN 0.468 nan 8.210 nan 0.000 0.530 149 Y N 6.259 126.642 120.300 0.139 0.000 2.700 149 Y HA 0.558 5.104 4.550 -0.007 0.000 0.333 149 Y C 0.332 176.282 175.900 0.084 0.000 1.036 149 Y CA -0.823 57.386 58.100 0.181 0.000 1.287 149 Y CB 0.701 39.283 38.460 0.203 0.000 1.132 149 Y HN 0.639 nan 8.280 nan 0.000 0.510 150 A N 6.166 129.039 122.820 0.090 0.000 2.327 150 A HA 0.641 4.957 4.320 -0.007 0.000 0.283 150 A C -1.079 176.490 177.584 -0.025 0.000 1.127 150 A CA -0.670 51.391 52.037 0.040 0.000 0.810 150 A CB 0.336 19.343 19.000 0.013 0.000 1.066 150 A HN 0.780 nan 8.150 nan 0.000 0.492 151 L N 2.325 123.503 121.223 -0.076 0.000 2.295 151 L HA 0.377 4.713 4.340 -0.007 0.000 0.281 151 L C 0.354 177.128 176.870 -0.161 0.000 1.018 151 L CA -0.262 54.441 54.840 -0.228 0.000 0.841 151 L CB 1.044 42.696 42.059 -0.679 0.000 1.218 151 L HN 0.874 nan 8.230 nan 0.000 0.424 152 E N 2.611 122.795 120.200 -0.028 0.000 2.338 152 E HA 0.289 4.634 4.350 -0.007 0.000 0.272 152 E C -0.997 175.573 176.600 -0.050 0.000 1.029 152 E CA -0.606 55.741 56.400 -0.089 0.000 0.872 152 E CB 1.437 31.038 29.700 -0.164 0.000 1.015 152 E HN 0.322 nan 8.360 nan 0.000 0.417 153 V N 6.433 126.278 119.914 -0.116 0.000 2.348 153 V HA 0.217 4.333 4.120 -0.007 0.000 0.270 153 V C 0.217 176.181 176.094 -0.216 0.000 1.037 153 V CA -0.413 61.820 62.300 -0.111 0.000 0.872 153 V CB 0.615 32.379 31.823 -0.098 0.000 1.002 153 V HN 0.553 nan 8.190 nan 0.000 0.464 154 V N 2.651 122.385 119.914 -0.300 0.000 3.103 154 V HA 0.727 4.842 4.120 -0.007 0.000 0.318 154 V C 0.018 175.966 176.094 -0.243 0.000 1.114 154 V CA -1.232 60.652 62.300 -0.694 0.000 1.020 154 V CB 1.914 33.275 31.823 -0.770 0.000 1.085 154 V HN 0.866 nan 8.190 nan 0.000 0.446 155 N N 1.167 119.857 118.700 -0.017 0.000 2.371 155 N HA 0.115 4.851 4.740 -0.007 0.000 0.243 155 N C 1.028 176.537 175.510 -0.002 0.000 1.287 155 N CA 0.130 53.226 53.050 0.076 0.000 0.911 155 N CB 0.174 38.793 38.487 0.219 0.000 1.142 155 N HN 0.867 nan 8.380 nan 0.000 0.451 156 R N -0.687 119.700 120.500 -0.188 0.000 2.200 156 R HA -0.141 4.195 4.340 -0.007 0.000 0.234 156 R C 0.578 176.722 176.300 -0.259 0.000 1.127 156 R CA 1.478 57.406 56.100 -0.286 0.000 0.989 156 R CB -0.774 29.223 30.300 -0.506 0.000 0.869 156 R HN 0.563 nan 8.270 nan 0.000 0.459 157 F N 1.187 121.203 119.950 0.109 0.000 2.569 157 F HA 0.182 4.704 4.527 -0.008 0.000 0.295 157 F C 1.785 177.659 175.800 0.124 0.000 1.115 157 F CA 0.508 58.572 58.000 0.106 0.000 1.450 157 F CB 0.091 39.158 39.000 0.111 0.000 1.107 157 F HN 0.036 nan 8.300 nan 0.000 0.563 158 E N -1.305 119.085 120.200 0.317 0.000 2.431 158 E HA 0.077 4.423 4.350 -0.007 0.000 0.200 158 E C 0.798 177.557 176.600 0.266 0.000 0.995 158 E CA 0.198 56.772 56.400 0.290 0.000 0.915 158 E CB 0.548 30.533 29.700 0.475 0.000 0.930 158 E HN 0.124 nan 8.360 nan 0.000 0.496 159 Q N -1.301 118.640 119.800 0.235 0.000 2.782 159 Q HA 0.153 4.489 4.340 -0.007 0.000 0.308 159 Q C -1.238 174.940 176.000 0.296 0.000 0.883 159 Q CA -0.503 55.447 55.803 0.245 0.000 0.755 159 Q CB 1.181 29.965 28.738 0.077 0.000 1.454 159 Q HN 0.284 nan 8.270 nan 0.000 0.452 160 W N 0.247 121.539 121.300 -0.014 0.000 1.583 160 W HA 0.232 4.889 4.660 -0.005 0.000 0.214 160 W C 0.212 176.741 176.519 0.017 0.000 0.808 160 W CA 0.025 57.356 57.345 -0.024 0.000 0.964 160 W CB -0.310 29.119 29.460 -0.053 0.000 0.909 160 W HN 0.405 nan 8.180 nan 0.000 0.503 161 L N 1.692 122.640 121.223 -0.458 0.000 2.049 161 L HA 0.066 4.402 4.340 -0.007 0.000 0.203 161 L C 0.471 177.332 176.870 -0.015 0.000 1.074 161 L CA 1.456 56.112 54.840 -0.306 0.000 0.749 161 L CB -0.387 41.505 42.059 -0.279 0.000 0.907 161 L HN -0.170 nan 8.230 nan 0.000 0.439 162 C N 0.281 119.603 119.300 0.036 0.000 2.534 162 C HA 0.226 4.682 4.460 -0.007 0.000 0.309 162 C C 1.048 176.043 174.990 0.007 0.000 1.072 162 C CA -0.838 58.204 59.018 0.040 0.000 1.441 162 C CB -0.049 27.702 27.740 0.018 0.000 1.906 162 C HN 0.362 nan 8.230 nan 0.000 0.429 163 N N 1.184 119.879 118.700 -0.009 0.000 2.325 163 N HA 0.036 4.772 4.740 -0.007 0.000 0.182 163 N C -0.088 175.390 175.510 -0.054 0.000 1.088 163 N CA 0.331 53.360 53.050 -0.035 0.000 0.879 163 N CB 0.418 38.883 38.487 -0.038 0.000 0.983 163 N HN 0.831 nan 8.380 nan 0.000 0.471 164 D N -1.343 119.029 120.400 -0.046 0.000 2.559 164 D HA 0.343 4.979 4.640 -0.007 0.000 0.250 164 D C 0.575 176.845 176.300 -0.050 0.000 1.135 164 D CA -0.856 53.109 54.000 -0.058 0.000 0.955 164 D CB 0.735 41.499 40.800 -0.060 0.000 1.442 164 D HN -0.130 nan 8.370 nan 0.000 0.471 165 A N 0.826 123.615 122.820 -0.052 0.000 1.892 165 A HA -0.264 4.052 4.320 -0.007 0.000 0.218 165 A C 1.941 179.509 177.584 -0.028 0.000 1.188 165 A CA 2.411 54.424 52.037 -0.040 0.000 0.631 165 A CB -0.856 18.126 19.000 -0.030 0.000 0.822 165 A HN 0.687 nan 8.150 nan 0.000 0.447 166 K N -0.307 120.079 120.400 -0.023 0.000 2.032 166 K HA -0.218 4.098 4.320 -0.007 0.000 0.209 166 K C 1.949 178.549 176.600 -0.002 0.000 1.048 166 K CA 1.850 58.131 56.287 -0.011 0.000 0.927 166 K CB -0.216 32.277 32.500 -0.012 0.000 0.712 166 K HN 0.660 nan 8.250 nan 0.000 0.441 167 E N -0.288 119.911 120.200 -0.001 0.000 2.106 167 E HA -0.172 4.174 4.350 -0.007 0.000 0.192 167 E C 1.957 178.575 176.600 0.030 0.000 0.984 167 E CA 0.954 57.367 56.400 0.021 0.000 0.806 167 E CB -0.072 29.641 29.700 0.023 0.000 0.750 167 E HN 0.441 nan 8.360 nan 0.000 0.458 168 A N 1.179 123.986 122.820 -0.022 0.000 1.898 168 A HA -0.134 4.181 4.320 -0.007 0.000 0.216 168 A C 2.159 179.733 177.584 -0.016 0.000 1.181 168 A CA 0.889 52.877 52.037 -0.080 0.000 0.620 168 A CB -0.500 18.415 19.000 -0.143 0.000 0.819 168 A HN 0.112 nan 8.150 nan 0.000 0.442 169 I N -0.065 120.502 120.570 -0.005 0.000 2.226 169 I HA -0.289 3.877 4.170 -0.007 0.000 0.245 169 I C 2.952 179.089 176.117 0.032 0.000 1.100 169 I CA 1.065 62.372 61.300 0.012 0.000 1.374 169 I CB -0.320 37.683 38.000 0.006 0.000 1.057 169 I HN 0.348 nan 8.210 nan 0.000 0.413 170 A N 0.585 123.426 122.820 0.036 0.000 1.902 170 A HA -0.261 4.055 4.320 -0.007 0.000 0.217 170 A C 2.236 179.844 177.584 0.040 0.000 1.181 170 A CA 1.527 53.581 52.037 0.028 0.000 0.623 170 A CB -0.961 18.053 19.000 0.023 0.000 0.818 170 A HN 0.429 nan 8.150 nan 0.000 0.443 171 F N 0.940 120.840 119.950 -0.084 0.000 2.075 171 F HA -0.084 4.439 4.527 -0.007 0.000 0.297 171 F C 2.589 178.323 175.800 -0.109 0.000 1.113 171 F CA 1.182 59.116 58.000 -0.110 0.000 1.218 171 F CB -0.636 38.245 39.000 -0.198 0.000 0.984 171 F HN 0.246 nan 8.300 nan 0.000 0.472 172 A N -0.111 122.854 122.820 0.241 0.000 1.940 172 A HA -0.209 4.107 4.320 -0.007 0.000 0.219 172 A C 2.001 179.616 177.584 0.051 0.000 1.176 172 A CA 2.038 54.157 52.037 0.137 0.000 0.631 172 A CB -1.000 18.038 19.000 0.062 0.000 0.814 172 A HN 0.461 nan 8.150 nan 0.000 0.446 173 D N 0.075 120.488 120.400 0.022 0.000 2.117 173 D HA -0.047 4.589 4.640 -0.007 0.000 0.197 173 D C 2.237 178.514 176.300 -0.039 0.000 0.987 173 D CA 1.500 55.497 54.000 -0.006 0.000 0.829 173 D CB -0.463 40.332 40.800 -0.008 0.000 0.961 173 D HN 0.432 nan 8.370 nan 0.000 0.460 174 A N 0.696 123.467 122.820 -0.081 0.000 1.933 174 A HA -0.123 4.193 4.320 -0.007 0.000 0.218 174 A C 2.512 180.014 177.584 -0.137 0.000 1.175 174 A CA 1.026 52.980 52.037 -0.138 0.000 0.628 174 A CB -0.645 18.210 19.000 -0.241 0.000 0.814 174 A HN 0.145 nan 8.150 nan 0.000 0.444 175 V N 0.122 119.966 119.914 -0.116 0.000 2.407 175 V HA -0.178 3.938 4.120 -0.007 0.000 0.248 175 V C 1.019 177.084 176.094 -0.048 0.000 1.055 175 V CA 1.524 63.781 62.300 -0.071 0.000 1.049 175 V CB -1.155 30.676 31.823 0.014 0.000 0.662 175 V HN 0.809 nan 8.190 nan 0.000 0.455 176 D N 0.388 120.770 120.400 -0.031 0.000 3.082 176 D HA -0.176 4.460 4.640 -0.007 0.000 0.234 176 D C -0.259 176.032 176.300 -0.016 0.000 1.159 176 D CA 0.964 54.951 54.000 -0.022 0.000 0.875 176 D CB -0.881 39.901 40.800 -0.032 0.000 0.946 176 D HN 0.545 nan 8.370 nan 0.000 0.411 177 S N 1.595 117.293 115.700 -0.002 0.000 2.533 177 S HA 0.678 5.143 4.470 -0.007 0.000 0.271 177 S C -2.269 172.344 174.600 0.022 0.000 1.143 177 S CA -1.034 57.168 58.200 0.003 0.000 0.891 177 S CB 1.903 65.098 63.200 -0.009 0.000 1.105 177 S HN -0.034 nan 8.310 nan 0.000 0.468 178 P HA 0.171 nan 4.420 nan 0.000 0.226 178 P C 0.851 178.186 177.300 0.059 0.000 1.153 178 P CA 0.841 63.964 63.100 0.038 0.000 0.777 178 P CB 0.147 31.865 31.700 0.030 0.000 0.794 179 A N -1.840 121.021 122.820 0.067 0.000 2.147 179 A HA 0.042 4.358 4.320 -0.007 0.000 0.211 179 A C 0.983 178.654 177.584 0.145 0.000 1.160 179 A CA 0.101 52.204 52.037 0.110 0.000 0.781 179 A CB -0.835 18.238 19.000 0.122 0.000 0.842 179 A HN 0.303 nan 8.150 nan 0.000 0.475 180 C N 2.322 121.683 119.300 0.102 0.000 2.373 180 C HA 0.597 5.053 4.460 -0.007 0.000 0.354 180 C C -0.148 174.903 174.990 0.101 0.000 1.249 180 C CA -0.670 58.414 59.018 0.111 0.000 1.784 180 C CB -0.873 26.896 27.740 0.049 0.000 2.408 180 C HN 0.395 nan 8.230 nan 0.000 0.542 181 K N 3.965 124.435 120.400 0.116 0.000 2.409 181 K HA 0.655 4.971 4.320 -0.007 0.000 0.252 181 K C -0.943 175.681 176.600 0.039 0.000 1.036 181 K CA -0.599 55.740 56.287 0.086 0.000 0.871 181 K CB 1.508 34.080 32.500 0.119 0.000 1.374 181 K HN 0.418 nan 8.250 nan 0.000 0.459 182 V N 1.140 121.069 119.914 0.025 0.000 2.612 182 V HA 0.341 4.457 4.120 -0.007 0.000 0.301 182 V C -0.245 175.843 176.094 -0.010 0.000 1.046 182 V CA -0.636 61.646 62.300 -0.030 0.000 0.946 182 V CB 1.576 33.379 31.823 -0.033 0.000 1.003 182 V HN 0.602 nan 8.190 nan 0.000 0.459 183 Q N 3.500 123.261 119.800 -0.064 0.000 2.290 183 Q HA 0.575 4.911 4.340 -0.007 0.000 0.269 183 Q C -1.828 174.072 176.000 -0.165 0.000 1.016 183 Q CA -0.501 55.249 55.803 -0.089 0.000 0.754 183 Q CB 1.724 30.401 28.738 -0.100 0.000 1.247 183 Q HN 0.688 nan 8.270 nan 0.000 0.451 184 L N 2.076 123.168 121.223 -0.218 0.000 2.358 184 L HA 0.602 4.938 4.340 -0.007 0.000 0.268 184 L C -0.410 176.095 176.870 -0.610 0.000 1.032 184 L CA -0.769 53.884 54.840 -0.312 0.000 0.805 184 L CB 1.576 43.532 42.059 -0.172 0.000 1.253 184 L HN 0.650 nan 8.230 nan 0.000 0.452 185 D N -0.543 119.628 120.400 -0.382 0.000 2.855 185 D HA 0.107 4.743 4.640 -0.007 0.000 0.241 185 D C 0.799 177.035 176.300 -0.106 0.000 1.277 185 D CA -0.257 53.600 54.000 -0.238 0.000 0.918 185 D CB 1.995 42.902 40.800 0.179 0.000 1.462 185 D HN 0.667 nan 8.370 nan 0.000 0.559 186 T N 1.440 115.934 114.554 -0.099 0.000 2.737 186 T HA -0.216 4.130 4.350 -0.007 0.000 0.269 186 T C 1.867 176.668 174.700 0.169 0.000 1.040 186 T CA 0.850 63.020 62.100 0.118 0.000 1.142 186 T CB -0.495 68.462 68.868 0.148 0.000 0.861 186 T HN 0.400 nan 8.240 nan 0.000 0.456 187 F N 2.491 122.431 119.950 -0.017 0.000 2.102 187 F HA -0.100 4.422 4.527 -0.008 0.000 0.298 187 F C 2.526 178.253 175.800 -0.121 0.000 1.105 187 F CA 1.516 59.461 58.000 -0.092 0.000 1.239 187 F CB -0.564 38.305 39.000 -0.218 0.000 0.991 187 F HN 0.208 nan 8.300 nan 0.000 0.474 188 H N -0.204 118.779 119.070 -0.146 0.000 2.428 188 H HA -0.045 4.506 4.556 -0.007 0.000 0.296 188 H C 2.313 177.503 175.328 -0.230 0.000 1.062 188 H CA 1.743 57.639 56.048 -0.254 0.000 1.350 188 H CB -0.506 29.225 29.762 -0.052 0.000 1.403 188 H HN 0.372 nan 8.280 nan 0.000 0.533 189 M N 0.459 120.023 119.600 -0.060 0.000 2.159 189 M HA -0.155 4.321 4.480 -0.007 0.000 0.263 189 M C 2.103 178.179 176.300 -0.374 0.000 1.063 189 M CA 1.234 56.420 55.300 -0.189 0.000 1.110 189 M CB -0.244 32.290 32.600 -0.109 0.000 1.374 189 M HN 0.103 nan 8.290 nan 0.000 0.411 190 N N 0.827 119.406 118.700 -0.201 0.000 2.348 190 N HA -0.101 4.635 4.740 -0.007 0.000 0.185 190 N C 1.174 176.563 175.510 -0.202 0.000 1.019 190 N CA 1.221 54.184 53.050 -0.143 0.000 0.880 190 N CB -0.054 38.472 38.487 0.065 0.000 0.965 190 N HN 0.372 nan 8.380 nan 0.000 0.437 191 I N -0.828 119.603 120.570 -0.231 0.000 3.081 191 I HA 0.044 4.210 4.170 -0.007 0.000 0.274 191 I C 1.536 177.565 176.117 -0.147 0.000 1.178 191 I CA 0.446 61.649 61.300 -0.161 0.000 1.460 191 I CB 0.096 38.005 38.000 -0.150 0.000 1.137 191 I HN 0.037 nan 8.210 nan 0.000 0.443 192 E N 0.346 120.443 120.200 -0.173 0.000 2.330 192 E HA 0.130 4.475 4.350 -0.007 0.000 0.200 192 E C 0.277 176.772 176.600 -0.176 0.000 0.922 192 E CA 0.315 56.624 56.400 -0.152 0.000 0.935 192 E CB 0.348 29.975 29.700 -0.122 0.000 0.917 192 E HN 0.325 nan 8.360 nan 0.000 0.491 193 E N 1.273 121.319 120.200 -0.257 0.000 2.283 193 E HA 0.149 4.495 4.350 -0.007 0.000 0.278 193 E C 0.577 177.004 176.600 -0.289 0.000 1.027 193 E CA -0.071 56.165 56.400 -0.273 0.000 0.843 193 E CB 1.509 31.003 29.700 -0.343 0.000 1.062 193 E HN -0.130 nan 8.360 nan 0.000 0.401 194 T N 1.126 115.569 114.554 -0.185 0.000 2.904 194 T HA -0.081 4.265 4.350 -0.007 0.000 0.267 194 T C 0.858 175.471 174.700 -0.146 0.000 1.059 194 T CA 1.116 63.132 62.100 -0.140 0.000 1.137 194 T CB 0.161 68.979 68.868 -0.082 0.000 0.879 194 T HN 0.341 nan 8.240 nan 0.000 0.467 195 S N -0.508 115.097 115.700 -0.158 0.000 2.672 195 S HA 0.447 4.913 4.470 -0.007 0.000 0.291 195 S C 0.261 174.801 174.600 -0.100 0.000 1.145 195 S CA -0.797 57.351 58.200 -0.088 0.000 1.013 195 S CB 0.317 63.506 63.200 -0.018 0.000 1.017 195 S HN 0.136 nan 8.310 nan 0.000 0.487 196 F N 3.365 123.290 119.950 -0.042 0.000 2.102 196 F HA 0.016 4.539 4.527 -0.007 0.000 0.298 196 F C 2.628 178.416 175.800 -0.021 0.000 1.105 196 F CA 1.721 59.698 58.000 -0.039 0.000 1.239 196 F CB -0.221 38.740 39.000 -0.065 0.000 0.991 196 F HN 0.600 nan 8.300 nan 0.000 0.474 197 R N 0.680 121.290 120.500 0.182 0.000 2.080 197 R HA -0.197 4.138 4.340 -0.007 0.000 0.236 197 R C 1.876 178.209 176.300 0.054 0.000 1.137 197 R CA 2.261 58.417 56.100 0.094 0.000 0.943 197 R CB -0.511 29.832 30.300 0.070 0.000 0.846 197 R HN 0.154 nan 8.270 nan 0.000 0.431 198 D N 0.063 120.483 120.400 0.034 0.000 2.149 198 D HA -0.150 4.486 4.640 -0.007 0.000 0.198 198 D C 1.680 177.983 176.300 0.005 0.000 0.990 198 D CA 1.493 55.500 54.000 0.012 0.000 0.839 198 D CB -0.240 40.558 40.800 -0.003 0.000 0.948 198 D HN 0.448 nan 8.370 nan 0.000 0.460 199 A N 0.888 123.708 122.820 -0.001 0.000 1.898 199 A HA -0.122 4.194 4.320 -0.007 0.000 0.216 199 A C 2.169 179.766 177.584 0.022 0.000 1.181 199 A CA 0.734 52.767 52.037 -0.007 0.000 0.620 199 A CB -0.356 18.623 19.000 -0.034 0.000 0.819 199 A HN 0.089 nan 8.150 nan 0.000 0.442 200 I N 0.285 120.884 120.570 0.049 0.000 2.142 200 I HA -0.217 3.949 4.170 -0.007 0.000 0.240 200 I C 2.487 178.612 176.117 0.015 0.000 1.078 200 I CA 1.202 62.527 61.300 0.041 0.000 1.343 200 I CB -1.556 36.459 38.000 0.026 0.000 1.046 200 I HN 0.286 nan 8.210 nan 0.000 0.405 201 L N 0.850 122.083 121.223 0.017 0.000 2.129 201 L HA -0.202 4.134 4.340 -0.007 0.000 0.212 201 L C 2.628 179.507 176.870 0.014 0.000 1.087 201 L CA 1.365 56.214 54.840 0.015 0.000 0.757 201 L CB -0.801 41.268 42.059 0.016 0.000 0.896 201 L HN 0.213 nan 8.230 nan 0.000 0.434 202 A N -1.415 121.412 122.820 0.011 0.000 2.172 202 A HA -0.140 4.176 4.320 -0.007 0.000 0.216 202 A C 2.005 179.596 177.584 0.012 0.000 1.154 202 A CA 1.135 53.177 52.037 0.009 0.000 0.701 202 A CB -0.739 18.262 19.000 0.002 0.000 0.789 202 A HN 0.577 nan 8.150 nan 0.000 0.465 203 C N -0.046 119.263 119.300 0.015 0.000 2.693 203 C HA 0.229 4.684 4.460 -0.007 0.000 0.286 203 C C 1.062 176.073 174.990 0.034 0.000 1.277 203 C CA -0.773 58.257 59.018 0.020 0.000 1.705 203 C CB -1.822 25.927 27.740 0.015 0.000 1.879 203 C HN 0.555 nan 8.230 nan 0.000 0.607 204 K N 1.206 121.626 120.400 0.033 0.000 2.504 204 K HA 0.221 4.537 4.320 -0.007 0.000 0.278 204 K C 1.327 177.960 176.600 0.055 0.000 1.025 204 K CA 1.319 57.634 56.287 0.046 0.000 1.093 204 K CB -0.090 32.431 32.500 0.035 0.000 0.873 204 K HN 0.538 nan 8.250 nan 0.000 0.483 205 G N 3.722 112.567 108.800 0.075 0.000 2.175 205 G HA2 -0.315 3.640 3.960 -0.007 0.000 0.265 205 G HA3 -0.315 3.640 3.960 -0.007 0.000 0.265 205 G C 0.329 175.276 174.900 0.078 0.000 0.979 205 G CA 0.979 46.123 45.100 0.073 0.000 0.663 205 G HN 0.744 nan 8.290 nan 0.000 0.533 206 K N -1.436 119.014 120.400 0.084 0.000 2.533 206 K HA 0.367 4.682 4.320 -0.007 0.000 0.202 206 K C 0.363 177.020 176.600 0.096 0.000 1.096 206 K CA -0.458 55.876 56.287 0.077 0.000 1.056 206 K CB 0.743 33.273 32.500 0.049 0.000 0.890 206 K HN 0.301 nan 8.250 nan 0.000 0.552 207 M N 0.658 120.343 119.600 0.142 0.000 2.120 207 M HA 0.223 4.699 4.480 -0.007 0.000 0.354 207 M C 0.813 177.302 176.300 0.316 0.000 1.287 207 M CA 0.138 55.534 55.300 0.160 0.000 1.103 207 M CB 1.352 33.977 32.600 0.041 0.000 1.623 207 M HN 0.162 nan 8.290 nan 0.000 0.471 208 G N 2.163 111.114 108.800 0.252 0.000 2.784 208 G HA2 0.096 4.052 3.960 -0.007 0.000 0.208 208 G HA3 0.096 4.052 3.960 -0.007 0.000 0.208 208 G C -0.225 174.905 174.900 0.383 0.000 1.120 208 G CA 0.179 45.447 45.100 0.281 0.000 0.774 208 G HN 0.657 nan 8.290 nan 0.000 0.528 209 H N -1.737 117.457 119.070 0.207 0.000 2.981 209 H HA 0.638 5.190 4.556 -0.007 0.000 0.327 209 H C -2.411 173.009 175.328 0.153 0.000 1.342 209 H CA -1.917 54.250 56.048 0.198 0.000 1.123 209 H CB 1.702 31.476 29.762 0.019 0.000 1.851 209 H HN -0.083 nan 8.280 nan 0.000 0.531 210 F N 1.982 121.598 119.950 -0.556 0.000 2.605 210 F HA 0.361 4.884 4.527 -0.007 0.000 0.320 210 F C -1.317 174.270 175.800 -0.356 0.000 1.159 210 F CA -0.239 57.510 58.000 -0.418 0.000 0.999 210 F CB 1.262 40.072 39.000 -0.317 0.000 1.258 210 F HN 0.654 nan 8.300 nan 0.000 0.464 211 H N 5.639 124.336 119.070 -0.623 0.000 2.472 211 H HA 0.678 5.230 4.556 -0.007 0.000 0.338 211 H C -0.965 174.239 175.328 -0.206 0.000 1.133 211 H CA -1.029 54.821 56.048 -0.331 0.000 1.216 211 H CB 1.878 31.489 29.762 -0.250 0.000 1.497 211 H HN 0.412 nan 8.280 nan 0.000 0.500 212 L N 2.253 123.532 121.223 0.093 0.000 2.346 212 L HA 0.666 5.002 4.340 -0.007 0.000 0.276 212 L C 0.173 177.114 176.870 0.118 0.000 1.006 212 L CA -0.642 54.312 54.840 0.191 0.000 0.817 212 L CB 2.037 44.217 42.059 0.202 0.000 1.272 212 L HN 0.801 nan 8.230 nan 0.000 0.421 213 G N 1.317 110.293 108.800 0.294 0.000 2.596 213 G HA2 0.309 4.265 3.960 -0.007 0.000 0.296 213 G HA3 0.309 4.265 3.960 -0.007 0.000 0.296 213 G C -1.348 173.777 174.900 0.376 0.000 1.513 213 G CA -0.585 44.637 45.100 0.203 0.000 0.851 213 G HN 0.334 nan 8.290 nan 0.000 0.548 214 E N 0.405 120.791 120.200 0.311 0.000 2.397 214 E HA 0.412 4.758 4.350 -0.007 0.000 0.254 214 E C 1.821 178.579 176.600 0.264 0.000 1.231 214 E CA 0.191 56.776 56.400 0.309 0.000 0.954 214 E CB 1.058 30.894 29.700 0.226 0.000 1.024 214 E HN 0.624 nan 8.360 nan 0.000 0.481 215 A N 1.854 124.793 122.820 0.200 0.000 1.958 215 A HA -0.255 4.061 4.320 -0.007 0.000 0.221 215 A C 1.186 178.971 177.584 0.336 0.000 1.178 215 A CA 2.289 54.460 52.037 0.224 0.000 0.642 215 A CB -0.603 18.469 19.000 0.119 0.000 0.816 215 A HN 0.589 nan 8.150 nan 0.000 0.453 216 N N -2.054 116.772 118.700 0.209 0.000 2.273 216 N HA 0.116 4.852 4.740 -0.007 0.000 0.231 216 N C 0.145 175.657 175.510 0.004 0.000 1.134 216 N CA 0.105 53.239 53.050 0.140 0.000 0.856 216 N CB 0.000 38.534 38.487 0.078 0.000 1.068 216 N HN 0.479 nan 8.380 nan 0.000 0.510 217 R N -0.913 119.574 120.500 -0.022 0.000 3.872 217 R HA -0.127 4.209 4.340 -0.007 0.000 0.341 217 R C -0.629 175.624 176.300 -0.077 0.000 1.172 217 R CA 0.429 56.437 56.100 -0.154 0.000 0.901 217 R CB -2.411 27.689 30.300 -0.333 0.000 1.422 217 R HN 0.358 nan 8.270 nan 0.000 0.523 218 L N 0.860 122.075 121.223 -0.012 0.000 2.454 218 L HA 0.397 4.732 4.340 -0.007 0.000 0.256 218 L C -1.713 175.143 176.870 -0.023 0.000 1.136 218 L CA -2.179 52.650 54.840 -0.019 0.000 0.804 218 L CB 0.306 42.365 42.059 0.000 0.000 1.181 218 L HN -0.295 nan 8.230 nan 0.000 0.469 219 P HA 0.009 nan 4.420 nan 0.000 0.262 219 P C -2.404 174.829 177.300 -0.113 0.000 1.182 219 P CA -0.654 62.389 63.100 -0.094 0.000 0.761 219 P CB -0.193 31.454 31.700 -0.089 0.000 0.795 220 P HA -0.048 nan 4.420 nan 0.000 0.264 220 P C 0.903 177.800 177.300 -0.672 0.000 1.193 220 P CA 1.110 63.969 63.100 -0.403 0.000 0.763 220 P CB 0.287 31.638 31.700 -0.583 0.000 0.810 221 G N 3.126 111.360 108.800 -0.944 0.000 2.238 221 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.217 221 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.217 221 G C 0.814 175.323 174.900 -0.651 0.000 0.996 221 G CA -0.098 44.031 45.100 -1.618 0.000 0.632 221 G HN 0.527 nan 8.290 nan 0.000 0.503 222 E N 0.399 120.420 120.200 -0.298 0.000 2.447 222 E HA 0.347 4.692 4.350 -0.007 0.000 0.195 222 E C 1.603 178.187 176.600 -0.027 0.000 1.028 222 E CA 0.425 56.743 56.400 -0.136 0.000 0.876 222 E CB 0.503 30.150 29.700 -0.088 0.000 0.885 222 E HN 0.557 nan 8.360 nan 0.000 0.500 223 G N 0.689 109.529 108.800 0.066 0.000 3.217 223 G HA2 0.186 4.142 3.960 -0.007 0.000 0.213 223 G HA3 0.186 4.142 3.960 -0.007 0.000 0.213 223 G C 0.223 175.197 174.900 0.124 0.000 1.294 223 G CA -0.674 44.489 45.100 0.106 0.000 0.987 223 G HN 0.068 nan 8.290 nan 0.000 0.584 224 R N -0.563 119.976 120.500 0.064 0.000 2.359 224 R HA 0.309 4.645 4.340 -0.007 0.000 0.231 224 R C 0.178 176.405 176.300 -0.123 0.000 0.913 224 R CA -0.339 55.764 56.100 0.005 0.000 1.075 224 R CB -0.340 29.963 30.300 0.004 0.000 1.087 224 R HN 0.194 nan 8.270 nan 0.000 0.515 225 L N 3.061 124.113 121.223 -0.285 0.000 2.461 225 L HA 0.191 4.526 4.340 -0.007 0.000 0.272 225 L C -1.603 174.751 176.870 -0.859 0.000 1.197 225 L CA -1.909 52.490 54.840 -0.734 0.000 0.836 225 L CB 0.429 41.746 42.059 -1.237 0.000 1.105 225 L HN -0.032 nan 8.230 nan 0.000 0.477 226 P HA -0.027 nan 4.420 nan 0.000 0.230 226 P C 0.292 177.363 177.300 -0.380 0.000 1.791 226 P CA -0.052 62.783 63.100 -0.442 0.000 1.020 226 P CB -0.227 31.264 31.700 -0.348 0.000 1.977 227 W N 0.958 122.282 121.300 0.041 0.000 2.325 227 W HA -0.155 4.500 4.660 -0.007 0.000 0.299 227 W C 1.878 178.532 176.519 0.225 0.000 1.215 227 W CA 0.642 58.111 57.345 0.206 0.000 1.244 227 W CB -0.778 28.973 29.460 0.485 0.000 1.140 227 W HN 0.196 nan 8.180 nan 0.000 0.523 228 D N -0.037 120.553 120.400 0.318 0.000 2.144 228 D HA -0.206 4.430 4.640 -0.007 0.000 0.199 228 D C 1.845 178.230 176.300 0.142 0.000 0.984 228 D CA 1.586 55.709 54.000 0.205 0.000 0.834 228 D CB -0.460 40.415 40.800 0.125 0.000 0.955 228 D HN 0.379 nan 8.370 nan 0.000 0.465 229 E N 0.369 120.608 120.200 0.065 0.000 2.072 229 E HA -0.122 4.224 4.350 -0.007 0.000 0.191 229 E C 2.356 178.967 176.600 0.019 0.000 0.985 229 E CA 0.438 56.854 56.400 0.027 0.000 0.801 229 E CB 0.037 29.730 29.700 -0.013 0.000 0.750 229 E HN 0.214 nan 8.360 nan 0.000 0.452 230 I N 0.072 120.620 120.570 -0.036 0.000 2.113 230 I HA -0.266 3.900 4.170 -0.007 0.000 0.238 230 I C 2.117 178.151 176.117 -0.139 0.000 1.070 230 I CA 1.241 62.482 61.300 -0.099 0.000 1.332 230 I CB -0.356 37.525 38.000 -0.197 0.000 1.044 230 I HN 0.111 nan 8.210 nan 0.000 0.402 231 F N 0.839 120.825 119.950 0.060 0.000 2.234 231 F HA -0.097 4.426 4.527 -0.007 0.000 0.299 231 F C 2.517 178.304 175.800 -0.022 0.000 1.087 231 F CA 1.248 59.246 58.000 -0.003 0.000 1.340 231 F CB -0.925 38.078 39.000 0.005 0.000 1.031 231 F HN 0.043 nan 8.300 nan 0.000 0.500 232 G N -0.249 108.646 108.800 0.157 0.000 2.421 232 G HA2 -0.223 3.733 3.960 -0.007 0.000 0.216 232 G HA3 -0.223 3.733 3.960 -0.007 0.000 0.216 232 G C 1.897 176.825 174.900 0.047 0.000 1.171 232 G CA 0.803 45.956 45.100 0.088 0.000 0.775 232 G HN 0.427 nan 8.290 nan 0.000 0.543 233 A N 0.479 123.312 122.820 0.022 0.000 1.933 233 A HA 0.114 4.430 4.320 -0.007 0.000 0.218 233 A C 2.439 180.005 177.584 -0.029 0.000 1.175 233 A CA 1.201 53.237 52.037 -0.000 0.000 0.628 233 A CB -0.396 18.604 19.000 0.001 0.000 0.814 233 A HN 0.355 nan 8.150 nan 0.000 0.444 234 L N -0.617 120.556 121.223 -0.083 0.000 2.042 234 L HA -0.236 4.099 4.340 -0.007 0.000 0.210 234 L C 2.583 179.468 176.870 0.025 0.000 1.076 234 L CA 1.853 56.627 54.840 -0.109 0.000 0.749 234 L CB -0.400 41.531 42.059 -0.213 0.000 0.893 234 L HN 0.389 nan 8.230 nan 0.000 0.432 235 K N -0.320 120.108 120.400 0.046 0.000 2.097 235 K HA -0.217 4.099 4.320 -0.007 0.000 0.205 235 K C 1.986 178.611 176.600 0.041 0.000 1.050 235 K CA 1.234 57.554 56.287 0.055 0.000 0.938 235 K CB -0.128 32.404 32.500 0.052 0.000 0.718 235 K HN 0.296 nan 8.250 nan 0.000 0.442 236 E N 1.427 121.647 120.200 0.032 0.000 2.110 236 E HA -0.176 4.170 4.350 -0.007 0.000 0.193 236 E C 1.786 178.405 176.600 0.031 0.000 0.988 236 E CA 1.111 57.528 56.400 0.028 0.000 0.804 236 E CB -0.038 29.676 29.700 0.023 0.000 0.745 236 E HN 0.458 nan 8.360 nan 0.000 0.458 237 I N -3.502 117.090 120.570 0.037 0.000 3.684 237 I HA 0.325 4.490 4.170 -0.007 0.000 0.304 237 I C 1.134 177.295 176.117 0.072 0.000 1.278 237 I CA 0.497 61.827 61.300 0.049 0.000 1.272 237 I CB 0.072 38.099 38.000 0.046 0.000 1.029 237 I HN 0.116 nan 8.210 nan 0.000 0.458 238 G N 1.630 110.472 108.800 0.069 0.000 2.249 238 G HA2 -0.366 3.590 3.960 -0.007 0.000 0.273 238 G HA3 -0.366 3.590 3.960 -0.007 0.000 0.273 238 G C 0.012 174.965 174.900 0.089 0.000 1.036 238 G CA 0.330 45.468 45.100 0.063 0.000 0.824 238 G HN 0.720 nan 8.290 nan 0.000 0.504 239 Y N 1.517 121.808 120.300 -0.014 0.000 2.537 239 Y HA 0.375 4.920 4.550 -0.007 0.000 0.339 239 Y C 1.047 176.949 175.900 0.002 0.000 1.066 239 Y CA 0.230 58.323 58.100 -0.012 0.000 1.357 239 Y CB 0.824 39.252 38.460 -0.055 0.000 1.175 239 Y HN 0.278 nan 8.280 nan 0.000 0.525 240 D N 2.896 123.011 120.400 -0.476 0.000 2.501 240 D HA 0.202 4.838 4.640 -0.007 0.000 0.224 240 D C 0.774 176.757 176.300 -0.529 0.000 1.202 240 D CA -0.104 53.677 54.000 -0.366 0.000 0.829 240 D CB -0.143 40.554 40.800 -0.171 0.000 1.023 240 D HN 0.617 nan 8.370 nan 0.000 0.499 241 G N 0.467 108.534 108.800 -1.222 0.000 2.535 241 G HA2 0.413 4.369 3.960 -0.007 0.000 0.282 241 G HA3 0.413 4.369 3.960 -0.007 0.000 0.282 241 G C 0.268 175.043 174.900 -0.207 0.000 1.350 241 G CA -0.223 44.437 45.100 -0.735 0.000 1.039 241 G HN 0.217 nan 8.290 nan 0.000 0.509 242 T N -1.358 113.296 114.554 0.167 0.000 2.918 242 T HA 0.501 4.847 4.350 -0.007 0.000 0.302 242 T C -0.089 174.924 174.700 0.522 0.000 1.045 242 T CA -0.255 62.047 62.100 0.337 0.000 1.114 242 T CB 0.951 70.030 68.868 0.351 0.000 0.965 242 T HN 0.183 nan 8.240 nan 0.000 0.540 243 I N 2.611 123.429 120.570 0.414 0.000 2.499 243 I HA 0.453 4.618 4.170 -0.007 0.000 0.288 243 I C -0.713 175.609 176.117 0.341 0.000 1.048 243 I CA -0.995 60.536 61.300 0.386 0.000 1.062 243 I CB 1.864 40.088 38.000 0.374 0.000 1.238 243 I HN 0.553 nan 8.210 nan 0.000 0.426 244 V N 6.531 126.628 119.914 0.305 0.000 2.638 244 V HA 0.478 4.594 4.120 -0.007 0.000 0.306 244 V C 0.091 176.238 176.094 0.088 0.000 1.052 244 V CA -0.762 61.686 62.300 0.247 0.000 0.885 244 V CB 2.258 34.322 31.823 0.401 0.000 0.999 244 V HN 0.763 nan 8.190 nan 0.000 0.424 245 M N 2.432 122.021 119.600 -0.018 0.000 2.233 245 M HA 0.680 5.156 4.480 -0.007 0.000 0.355 245 M C -0.209 175.906 176.300 -0.308 0.000 1.191 245 M CA 0.072 55.296 55.300 -0.127 0.000 1.101 245 M CB 1.248 33.786 32.600 -0.104 0.000 1.592 245 M HN 0.696 nan 8.290 nan 0.000 0.461 246 E N 3.692 123.644 120.200 -0.415 0.000 3.303 246 E HA 0.442 4.788 4.350 -0.007 0.000 0.215 246 E C -2.674 173.460 176.600 -0.777 0.000 1.181 246 E CA -1.919 54.083 56.400 -0.663 0.000 0.998 246 E CB 0.933 30.106 29.700 -0.878 0.000 1.312 246 E HN 0.487 nan 8.360 nan 0.000 0.412 247 P HA 0.185 nan 4.420 nan 0.000 0.281 247 P C -1.195 175.728 177.300 -0.630 0.000 1.252 247 P CA -0.101 62.727 63.100 -0.453 0.000 0.778 247 P CB 0.275 31.869 31.700 -0.176 0.000 0.895 248 F N 2.796 122.643 119.950 -0.172 0.000 2.430 248 F HA 0.415 4.939 4.527 -0.006 0.000 0.362 248 F C 1.037 176.719 175.800 -0.195 0.000 1.103 248 F CA -0.154 57.724 58.000 -0.203 0.000 1.045 248 F CB 1.080 39.922 39.000 -0.264 0.000 1.276 248 F HN 0.187 nan 8.300 nan 0.000 0.444 249 M N 1.512 121.083 119.600 -0.049 0.000 2.300 249 M HA 0.296 4.772 4.480 -0.007 0.000 0.313 249 M C 0.092 176.336 176.300 -0.093 0.000 0.988 249 M CA 0.168 55.419 55.300 -0.082 0.000 1.012 249 M CB 0.834 33.370 32.600 -0.106 0.000 1.586 249 M HN 0.258 nan 8.290 nan 0.000 0.562 250 R N 1.889 122.331 120.500 -0.097 0.000 2.562 250 R HA 0.425 4.761 4.340 -0.007 0.000 0.298 250 R C -0.435 175.806 176.300 -0.098 0.000 0.961 250 R CA -0.590 55.453 56.100 -0.096 0.000 0.881 250 R CB 1.973 32.208 30.300 -0.109 0.000 1.159 250 R HN 0.108 nan 8.270 nan 0.000 0.450 251 K N 0.061 120.415 120.400 -0.076 0.000 2.240 251 K HA 0.687 5.003 4.320 -0.007 0.000 0.237 251 K C 0.564 177.141 176.600 -0.038 0.000 1.027 251 K CA -0.196 56.052 56.287 -0.065 0.000 0.937 251 K CB 1.272 33.764 32.500 -0.015 0.000 1.171 251 K HN 0.525 nan 8.250 nan 0.000 0.479 252 G N -0.873 107.925 108.800 -0.003 0.000 2.308 252 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.221 252 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.221 252 G C 0.349 175.248 174.900 -0.002 0.000 1.032 252 G CA -0.173 44.932 45.100 0.008 0.000 0.623 252 G HN 1.006 nan 8.290 nan 0.000 0.506 253 G N -0.535 108.237 108.800 -0.046 0.000 2.887 253 G HA2 0.576 4.532 3.960 -0.007 0.000 0.277 253 G HA3 0.576 4.532 3.960 -0.007 0.000 0.277 253 G C 1.071 175.931 174.900 -0.067 0.000 1.346 253 G CA 1.117 46.182 45.100 -0.057 0.000 1.058 253 G HN 0.571 nan 8.290 nan 0.000 0.535 254 S N -1.284 114.374 115.700 -0.071 0.000 2.368 254 S HA -0.134 4.331 4.470 -0.007 0.000 0.225 254 S C 2.592 177.115 174.600 -0.129 0.000 1.030 254 S CA 1.202 59.396 58.200 -0.009 0.000 0.999 254 S CB -0.235 63.040 63.200 0.126 0.000 0.844 254 S HN 0.307 nan 8.310 nan 0.000 0.459 255 V N 1.768 121.383 119.914 -0.498 0.000 2.295 255 V HA -0.165 3.951 4.120 -0.007 0.000 0.246 255 V C 2.408 178.269 176.094 -0.387 0.000 1.049 255 V CA 1.922 63.799 62.300 -0.706 0.000 1.024 255 V CB -1.017 30.284 31.823 -0.871 0.000 0.648 255 V HN 0.434 nan 8.190 nan 0.000 0.447 256 S N -0.394 115.121 115.700 -0.309 0.000 2.365 256 S HA -0.297 4.169 4.470 -0.007 0.000 0.225 256 S C 2.091 176.448 174.600 -0.405 0.000 1.039 256 S CA 2.071 60.081 58.200 -0.316 0.000 1.033 256 S CB -0.442 62.634 63.200 -0.207 0.000 0.887 256 S HN 0.545 nan 8.310 nan 0.000 0.447 257 R N 1.185 121.557 120.500 -0.214 0.000 2.073 257 R HA -0.055 4.281 4.340 -0.007 0.000 0.234 257 R C 2.448 178.669 176.300 -0.130 0.000 1.134 257 R CA 1.272 57.314 56.100 -0.097 0.000 0.952 257 R CB -0.518 29.869 30.300 0.146 0.000 0.850 257 R HN 0.395 nan 8.270 nan 0.000 0.433 258 A N 0.408 123.181 122.820 -0.077 0.000 1.978 258 A HA -0.121 4.194 4.320 -0.007 0.000 0.220 258 A C 1.891 179.408 177.584 -0.112 0.000 1.170 258 A CA 1.752 53.746 52.037 -0.072 0.000 0.636 258 A CB -0.296 18.834 19.000 0.218 0.000 0.810 258 A HN 0.354 nan 8.150 nan 0.000 0.448 259 V N -4.386 115.369 119.914 -0.265 0.000 3.376 259 V HA 0.574 4.690 4.120 -0.007 0.000 0.313 259 V C 1.099 176.935 176.094 -0.429 0.000 1.393 259 V CA 0.350 62.444 62.300 -0.345 0.000 1.125 259 V CB -0.840 30.515 31.823 -0.779 0.000 1.037 259 V HN 1.478 nan 8.190 nan 0.000 0.440 260 G N 0.652 109.085 108.800 -0.612 0.000 2.221 260 G HA2 -0.199 3.757 3.960 -0.007 0.000 0.265 260 G HA3 -0.199 3.757 3.960 -0.007 0.000 0.265 260 G C -0.006 174.070 174.900 -1.373 0.000 1.041 260 G CA 0.199 44.674 45.100 -1.041 0.000 0.807 260 G HN 0.913 nan 8.290 nan 0.000 0.502 261 V N 0.105 119.331 119.914 -1.145 0.000 2.322 261 V HA 0.347 4.463 4.120 -0.007 0.000 0.258 261 V C 1.002 176.741 176.094 -0.591 0.000 1.074 261 V CA -0.029 61.857 62.300 -0.691 0.000 0.909 261 V CB -0.139 31.452 31.823 -0.386 0.000 1.090 261 V HN 0.499 nan 8.190 nan 0.000 0.486 262 W N 4.821 126.095 121.300 -0.045 0.000 3.239 262 W HA 0.319 4.977 4.660 -0.004 0.000 0.348 262 W C 1.021 177.521 176.519 -0.033 0.000 1.183 262 W CA -0.843 56.479 57.345 -0.040 0.000 1.819 262 W CB 0.405 29.841 29.460 -0.039 0.000 1.091 262 W HN 0.507 nan 8.180 nan 0.000 0.629 263 R N 0.007 120.571 120.500 0.106 0.000 2.710 263 R HA 0.279 4.615 4.340 -0.007 0.000 0.270 263 R C -1.476 174.828 176.300 0.006 0.000 1.021 263 R CA -0.985 55.152 56.100 0.062 0.000 0.889 263 R CB 0.938 31.276 30.300 0.063 0.000 1.243 263 R HN -0.249 nan 8.270 nan 0.000 0.464 264 D N 1.835 122.236 120.400 0.002 0.000 2.417 264 D HA 0.060 4.696 4.640 -0.007 0.000 0.250 264 D C 0.386 176.672 176.300 -0.024 0.000 1.166 264 D CA -0.009 53.980 54.000 -0.019 0.000 0.881 264 D CB 0.843 41.633 40.800 -0.016 0.000 1.164 264 D HN 0.527 nan 8.370 nan 0.000 0.467 265 M N 2.200 121.776 119.600 -0.040 0.000 2.333 265 M HA 0.001 4.477 4.480 -0.007 0.000 0.257 265 M C 1.476 177.752 176.300 -0.039 0.000 1.078 265 M CA 0.200 55.477 55.300 -0.037 0.000 1.005 265 M CB -0.322 32.249 32.600 -0.048 0.000 1.444 265 M HN 0.493 nan 8.290 nan 0.000 0.496 266 S N -0.462 115.209 115.700 -0.049 0.000 2.548 266 S HA 0.056 4.522 4.470 -0.007 0.000 0.215 266 S C 0.760 175.339 174.600 -0.036 0.000 0.976 266 S CA 0.002 58.170 58.200 -0.054 0.000 0.908 266 S CB -0.532 62.618 63.200 -0.083 0.000 0.781 266 S HN 0.664 nan 8.310 nan 0.000 0.519 267 N N 0.915 119.599 118.700 -0.026 0.000 2.756 267 N HA -0.187 4.549 4.740 -0.007 0.000 0.248 267 N C 0.668 176.167 175.510 -0.018 0.000 1.062 267 N CA 0.168 53.208 53.050 -0.017 0.000 0.696 267 N CB -1.562 36.917 38.487 -0.013 0.000 0.946 267 N HN 1.010 nan 8.380 nan 0.000 0.548 268 G N -1.047 107.740 108.800 -0.021 0.000 2.233 268 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.270 268 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.270 268 G C 0.373 175.262 174.900 -0.020 0.000 1.011 268 G CA 0.822 45.911 45.100 -0.019 0.000 0.762 268 G HN 1.189 nan 8.290 nan 0.000 0.511 269 A N 0.178 122.982 122.820 -0.027 0.000 2.531 269 A HA 0.577 4.893 4.320 -0.007 0.000 0.236 269 A C 1.166 178.740 177.584 -0.017 0.000 1.062 269 A CA 1.222 53.246 52.037 -0.022 0.000 0.760 269 A CB 0.139 19.119 19.000 -0.034 0.000 0.995 269 A HN 1.766 nan 8.150 nan 0.000 0.501 270 T N -0.085 114.471 114.554 0.003 0.000 2.874 270 T HA 0.330 4.676 4.350 -0.007 0.000 0.281 270 T C 0.444 175.173 174.700 0.048 0.000 0.994 270 T CA -0.127 61.982 62.100 0.015 0.000 1.015 270 T CB 0.781 69.657 68.868 0.014 0.000 1.028 270 T HN 0.517 nan 8.240 nan 0.000 0.523 271 D N 0.662 121.104 120.400 0.070 0.000 2.133 271 D HA -0.141 4.494 4.640 -0.007 0.000 0.195 271 D C 2.048 178.463 176.300 0.193 0.000 0.997 271 D CA 1.822 55.923 54.000 0.168 0.000 0.840 271 D CB -0.164 40.655 40.800 0.032 0.000 0.947 271 D HN 0.891 nan 8.370 nan 0.000 0.452 272 E N 0.868 121.125 120.200 0.095 0.000 2.077 272 E HA -0.170 4.176 4.350 -0.007 0.000 0.193 272 E C 1.886 178.554 176.600 0.114 0.000 0.989 272 E CA 0.884 57.340 56.400 0.093 0.000 0.800 272 E CB -0.362 29.365 29.700 0.045 0.000 0.746 272 E HN 0.392 nan 8.360 nan 0.000 0.452 273 E N 0.524 120.775 120.200 0.085 0.000 2.106 273 E HA -0.114 4.231 4.350 -0.007 0.000 0.192 273 E C 2.196 178.855 176.600 0.098 0.000 0.984 273 E CA 0.908 57.350 56.400 0.070 0.000 0.806 273 E CB -0.058 29.663 29.700 0.035 0.000 0.750 273 E HN 0.269 nan 8.360 nan 0.000 0.458 274 M N 1.162 120.827 119.600 0.108 0.000 2.108 274 M HA -0.163 4.312 4.480 -0.007 0.000 0.261 274 M C 1.572 178.061 176.300 0.316 0.000 1.066 274 M CA 1.324 56.672 55.300 0.081 0.000 1.107 274 M CB -0.778 31.715 32.600 -0.178 0.000 1.356 274 M HN 0.033 nan 8.290 nan 0.000 0.406 275 D N 0.340 120.989 120.400 0.415 0.000 2.106 275 D HA -0.200 4.436 4.640 -0.007 0.000 0.191 275 D C 1.905 178.360 176.300 0.259 0.000 0.997 275 D CA 1.541 55.806 54.000 0.442 0.000 0.834 275 D CB -0.374 40.630 40.800 0.339 0.000 0.956 275 D HN 0.329 nan 8.370 nan 0.000 0.448 276 E N 1.129 121.430 120.200 0.169 0.000 2.058 276 E HA -0.162 4.184 4.350 -0.007 0.000 0.194 276 E C 2.071 178.719 176.600 0.080 0.000 0.997 276 E CA 1.230 57.689 56.400 0.099 0.000 0.801 276 E CB -0.067 29.673 29.700 0.067 0.000 0.746 276 E HN 0.170 nan 8.360 nan 0.000 0.450 277 R N -0.269 120.287 120.500 0.093 0.000 2.120 277 R HA -0.055 4.280 4.340 -0.007 0.000 0.234 277 R C 2.353 178.684 176.300 0.052 0.000 1.123 277 R CA 1.165 57.302 56.100 0.061 0.000 0.975 277 R CB -0.384 29.959 30.300 0.071 0.000 0.866 277 R HN 0.243 nan 8.270 nan 0.000 0.446 278 A N 1.235 124.118 122.820 0.105 0.000 1.898 278 A HA -0.130 4.186 4.320 -0.007 0.000 0.216 278 A C 2.040 179.648 177.584 0.040 0.000 1.181 278 A CA 0.961 53.026 52.037 0.047 0.000 0.620 278 A CB -0.276 18.762 19.000 0.065 0.000 0.819 278 A HN 0.192 nan 8.150 nan 0.000 0.442 279 R N -0.575 119.947 120.500 0.036 0.000 2.083 279 R HA -0.141 4.195 4.340 -0.007 0.000 0.237 279 R C 2.444 178.700 176.300 -0.073 0.000 1.137 279 R CA 1.784 57.853 56.100 -0.051 0.000 0.951 279 R CB -0.353 29.942 30.300 -0.008 0.000 0.851 279 R HN 0.469 nan 8.270 nan 0.000 0.434 280 R N -0.048 120.433 120.500 -0.031 0.000 2.081 280 R HA -0.079 4.257 4.340 -0.007 0.000 0.235 280 R C 2.569 178.854 176.300 -0.024 0.000 1.131 280 R CA 1.481 57.563 56.100 -0.029 0.000 0.960 280 R CB -0.325 29.961 30.300 -0.024 0.000 0.856 280 R HN 0.114 nan 8.270 nan 0.000 0.436 281 S N 0.721 116.397 115.700 -0.040 0.000 2.368 281 S HA -0.113 4.353 4.470 -0.007 0.000 0.225 281 S C 1.844 176.445 174.600 0.002 0.000 1.030 281 S CA 1.029 59.208 58.200 -0.034 0.000 0.999 281 S CB -0.187 62.973 63.200 -0.067 0.000 0.844 281 S HN 0.227 nan 8.310 nan 0.000 0.459 282 L N 2.042 123.217 121.223 -0.080 0.000 2.012 282 L HA -0.072 4.263 4.340 -0.007 0.000 0.210 282 L C 2.405 179.178 176.870 -0.161 0.000 1.073 282 L CA 2.417 57.136 54.840 -0.201 0.000 0.748 282 L CB -1.289 40.416 42.059 -0.591 0.000 0.891 282 L HN 0.326 nan 8.230 nan 0.000 0.431 283 Q N -0.902 118.821 119.800 -0.128 0.000 2.084 283 Q HA -0.268 4.068 4.340 -0.007 0.000 0.202 283 Q C 2.122 178.065 176.000 -0.095 0.000 0.978 283 Q CA 2.261 58.000 55.803 -0.107 0.000 0.844 283 Q CB -0.786 27.910 28.738 -0.069 0.000 0.898 283 Q HN 0.573 nan 8.270 nan 0.000 0.426 284 F N -0.506 119.329 119.950 -0.192 0.000 2.095 284 F HA -0.196 4.326 4.527 -0.007 0.000 0.298 284 F C 1.855 177.466 175.800 -0.315 0.000 1.104 284 F CA 1.624 59.488 58.000 -0.226 0.000 1.232 284 F CB -0.519 38.339 39.000 -0.236 0.000 0.987 284 F HN -0.020 nan 8.300 nan 0.000 0.475 285 V N 1.096 120.838 119.914 -0.286 0.000 2.295 285 V HA -0.292 3.824 4.120 -0.007 0.000 0.246 285 V C 2.548 178.343 176.094 -0.498 0.000 1.049 285 V CA 2.276 64.300 62.300 -0.461 0.000 1.024 285 V CB -0.707 31.057 31.823 -0.098 0.000 0.648 285 V HN 0.285 nan 8.190 nan 0.000 0.447 286 R N -0.067 120.254 120.500 -0.298 0.000 2.091 286 R HA -0.178 4.158 4.340 -0.007 0.000 0.238 286 R C 2.102 178.226 176.300 -0.294 0.000 1.136 286 R CA 1.828 57.782 56.100 -0.243 0.000 0.959 286 R CB -0.562 29.634 30.300 -0.173 0.000 0.856 286 R HN 0.566 nan 8.270 nan 0.000 0.437 287 D N 0.652 120.853 120.400 -0.332 0.000 2.092 287 D HA -0.148 4.488 4.640 -0.007 0.000 0.193 287 D C 1.793 177.851 176.300 -0.403 0.000 0.994 287 D CA 1.138 54.948 54.000 -0.316 0.000 0.828 287 D CB -0.103 40.520 40.800 -0.296 0.000 0.963 287 D HN 0.037 nan 8.370 nan 0.000 0.450 288 K N 0.324 120.328 120.400 -0.660 0.000 2.211 288 K HA -0.099 4.217 4.320 -0.007 0.000 0.204 288 K C 2.028 178.286 176.600 -0.568 0.000 1.047 288 K CA 0.217 56.061 56.287 -0.737 0.000 0.935 288 K CB -0.345 31.350 32.500 -1.342 0.000 0.728 288 K HN 0.149 nan 8.250 nan 0.000 0.452 289 L N 0.570 121.482 121.223 -0.519 0.000 2.240 289 L HA 0.067 4.403 4.340 -0.007 0.000 0.211 289 L C 1.171 177.954 176.870 -0.146 0.000 1.106 289 L CA 0.551 55.239 54.840 -0.254 0.000 0.793 289 L CB -0.835 41.114 42.059 -0.184 0.000 0.927 289 L HN -0.008 nan 8.230 nan 0.000 0.446 290 A N 0.000 122.720 122.820 -0.167 0.000 2.254 290 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 290 A CA 0.000 51.971 52.037 -0.111 0.000 0.836 290 A CB 0.000 18.931 19.000 -0.115 0.000 0.831 290 A HN 0.000 nan 8.150 nan 0.000 0.486