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 1n8b_1_A DATA FIRST_RESID 7 DATA SEQUENCE IYRAIVTSKF RTEKMLNFYN SIGSGPDKNT IFITFGRSEP WSSNENEVGF DATA SEQUENCE APPYPTDSVL GVTDMWTHMM GTVKVLPSML DAVIPRRDWG DTRYPDPYTF DATA SEQUENCE RINDIVVCNS APYNATESGA GWLVYRCLDV PDTGMcSIAS LTDKDEcLKL DATA SEQUENCE GGKWTPSARS MTPPEGRGDA EGTIEPGDGY VWEYLFEIPP DVSINRCTNE DATA SEQUENCE YIVVPWPEEL KEDPTRWGYE DNLTWQQDDF GLIYRVKANT IRFKAYLDSV DATA SEQUENCE YFPEAALPGN KGFRQISIIT NPLEAKAHPN DPNVKAEKDY YDPEDLMRHS DATA SEQUENCE GEMIYMENRP PIIMAMDQTE EINILFTF 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.287 176.117 0.283 0.000 1.063 7 I CA 0.000 61.440 61.300 0.233 0.000 1.566 7 I CB 0.000 38.208 38.000 0.347 0.000 1.214 8 Y N 2.341 122.638 120.300 -0.005 0.000 2.453 8 Y HA 0.714 5.264 4.550 -0.000 0.000 0.326 8 Y C 0.473 176.370 175.900 -0.006 0.000 1.186 8 Y CA -1.210 56.887 58.100 -0.006 0.000 1.200 8 Y CB 0.978 39.432 38.460 -0.009 0.000 1.247 8 Y HN -0.285 nan 8.280 nan 0.000 0.482 9 R N 1.800 122.397 120.500 0.160 0.000 2.335 9 R HA 0.684 5.024 4.340 -0.000 0.000 0.302 9 R C -1.142 175.201 176.300 0.071 0.000 1.147 9 R CA -0.453 55.698 56.100 0.086 0.000 1.111 9 R CB 0.981 31.312 30.300 0.051 0.000 1.122 9 R HN 0.767 nan 8.270 nan 0.000 0.557 10 A N 2.612 125.466 122.820 0.056 0.000 2.593 10 A HA 0.877 5.197 4.320 -0.000 0.000 0.290 10 A C -0.946 176.639 177.584 0.002 0.000 1.126 10 A CA -0.665 51.388 52.037 0.027 0.000 0.695 10 A CB 1.536 20.552 19.000 0.026 0.000 1.290 10 A HN 0.541 nan 8.150 nan 0.000 0.414 11 I N -2.635 117.927 120.570 -0.014 0.000 3.244 11 I HA 0.674 4.844 4.170 -0.000 0.000 0.314 11 I C -0.605 175.482 176.117 -0.050 0.000 1.342 11 I CA -1.055 60.232 61.300 -0.023 0.000 0.925 11 I CB 1.375 39.379 38.000 0.007 0.000 1.321 11 I HN 0.785 nan 8.210 nan 0.000 0.500 12 V N -0.499 119.388 119.914 -0.045 0.000 2.481 12 V HA 0.839 4.959 4.120 -0.000 0.000 0.286 12 V C 0.524 176.652 176.094 0.056 0.000 1.042 12 V CA 0.130 62.391 62.300 -0.064 0.000 0.928 12 V CB 0.579 32.365 31.823 -0.061 0.000 0.986 12 V HN 1.090 nan 8.190 nan 0.000 0.462 13 T N 0.875 115.481 114.554 0.086 0.000 2.862 13 T HA 0.313 4.663 4.350 -0.000 0.000 0.276 13 T C 1.473 176.278 174.700 0.175 0.000 0.974 13 T CA 0.159 62.327 62.100 0.113 0.000 0.966 13 T CB 1.197 70.119 68.868 0.089 0.000 1.072 13 T HN 1.222 nan 8.240 nan 0.000 0.538 14 S N 0.713 116.501 115.700 0.146 0.000 2.400 14 S HA -0.157 4.312 4.470 -0.000 0.000 0.232 14 S C 1.755 176.470 174.600 0.191 0.000 1.025 14 S CA 0.530 58.822 58.200 0.153 0.000 0.993 14 S CB -0.600 62.673 63.200 0.121 0.000 0.808 14 S HN 0.685 nan 8.310 nan 0.000 0.478 15 K N 0.957 121.484 120.400 0.212 0.000 2.152 15 K HA 0.000 4.320 4.320 -0.000 0.000 0.206 15 K C 1.655 178.453 176.600 0.330 0.000 1.048 15 K CA 1.046 57.508 56.287 0.292 0.000 0.933 15 K CB -0.885 31.735 32.500 0.200 0.000 0.721 15 K HN 0.599 nan 8.250 nan 0.000 0.447 16 F N 2.131 122.159 119.950 0.131 0.000 2.126 16 F HA -0.246 4.280 4.527 -0.000 0.000 0.299 16 F C 2.436 178.314 175.800 0.130 0.000 1.096 16 F CA 1.302 59.374 58.000 0.121 0.000 1.255 16 F CB 0.128 39.182 39.000 0.090 0.000 0.997 16 F HN -0.042 nan 8.300 nan 0.000 0.479 17 R N -0.426 120.120 120.500 0.077 0.000 2.070 17 R HA -0.136 4.204 4.340 -0.000 0.000 0.233 17 R C 2.139 178.397 176.300 -0.069 0.000 1.137 17 R CA 2.122 58.213 56.100 -0.016 0.000 0.945 17 R CB -1.051 29.303 30.300 0.090 0.000 0.845 17 R HN 0.192 nan 8.270 nan 0.000 0.430 18 T N 0.684 115.230 114.554 -0.015 0.000 2.699 18 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 18 T C 1.651 176.253 174.700 -0.164 0.000 1.036 18 T CA 1.840 63.854 62.100 -0.144 0.000 1.147 18 T CB -0.252 68.496 68.868 -0.200 0.000 0.862 18 T HN 0.319 nan 8.240 nan 0.000 0.446 19 E N 1.153 121.386 120.200 0.056 0.000 2.130 19 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 19 E C 2.119 178.649 176.600 -0.118 0.000 0.998 19 E CA 1.442 57.901 56.400 0.099 0.000 0.806 19 E CB -0.076 29.729 29.700 0.174 0.000 0.738 19 E HN 0.395 nan 8.360 nan 0.000 0.459 20 K N -0.182 120.049 120.400 -0.283 0.000 2.001 20 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 20 K C 2.327 178.587 176.600 -0.566 0.000 1.048 20 K CA 1.534 57.647 56.287 -0.290 0.000 0.932 20 K CB -0.326 32.078 32.500 -0.160 0.000 0.715 20 K HN 0.301 nan 8.250 nan 0.000 0.437 21 M N 1.106 120.125 119.600 -0.968 0.000 2.082 21 M HA -0.225 4.255 4.480 -0.000 0.000 0.258 21 M C 2.146 178.230 176.300 -0.359 0.000 1.069 21 M CA 1.544 56.067 55.300 -1.295 0.000 1.102 21 M CB -0.154 32.013 32.600 -0.723 0.000 1.336 21 M HN 0.122 nan 8.290 nan 0.000 0.404 22 L N 1.129 122.260 121.223 -0.154 0.000 2.083 22 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 22 L C 1.724 178.585 176.870 -0.014 0.000 1.083 22 L CA 2.068 56.920 54.840 0.019 0.000 0.752 22 L CB -1.047 41.025 42.059 0.021 0.000 0.899 22 L HN 0.453 nan 8.230 nan 0.000 0.433 23 N N -1.496 117.182 118.700 -0.036 0.000 2.069 23 N HA -0.277 4.463 4.740 -0.000 0.000 0.191 23 N C 1.846 177.377 175.510 0.035 0.000 1.031 23 N CA 1.566 54.617 53.050 0.002 0.000 0.852 23 N CB -0.317 38.185 38.487 0.025 0.000 1.018 23 N HN 0.337 nan 8.380 nan 0.000 0.423 24 F N 1.099 121.005 119.950 -0.073 0.000 2.026 24 F HA -0.278 4.249 4.527 -0.000 0.000 0.296 24 F C 2.419 178.202 175.800 -0.029 0.000 1.133 24 F CA 1.457 59.489 58.000 0.054 0.000 1.188 24 F CB -0.654 38.489 39.000 0.240 0.000 0.968 24 F HN 0.039 nan 8.300 nan 0.000 0.476 25 Y N 1.513 121.823 120.300 0.015 0.000 2.151 25 Y HA -0.299 4.250 4.550 -0.000 0.000 0.284 25 Y C 2.212 177.844 175.900 -0.446 0.000 1.166 25 Y CA 2.263 60.133 58.100 -0.384 0.000 1.163 25 Y CB -0.877 36.905 38.460 -1.130 0.000 0.974 25 Y HN 0.143 nan 8.280 nan 0.000 0.511 26 N N -0.564 117.872 118.700 -0.441 0.000 2.446 26 N HA -0.089 4.651 4.740 -0.000 0.000 0.179 26 N C 1.896 177.202 175.510 -0.339 0.000 1.054 26 N CA 1.091 53.870 53.050 -0.450 0.000 0.905 26 N CB -0.235 38.108 38.487 -0.240 0.000 0.973 26 N HN 0.512 nan 8.380 nan 0.000 0.448 27 S N 0.151 115.684 115.700 -0.279 0.000 2.489 27 S HA 0.080 4.550 4.470 -0.000 0.000 0.228 27 S C 0.934 175.377 174.600 -0.261 0.000 0.995 27 S CA -0.075 57.991 58.200 -0.224 0.000 0.934 27 S CB -0.242 62.849 63.200 -0.180 0.000 0.771 27 S HN 0.112 nan 8.310 nan 0.000 0.522 28 I N 2.360 122.717 120.570 -0.355 0.000 2.529 28 I HA 0.562 4.731 4.170 -0.000 0.000 0.284 28 I C 1.147 177.100 176.117 -0.272 0.000 1.082 28 I CA 0.504 61.613 61.300 -0.318 0.000 1.406 28 I CB 0.746 38.527 38.000 -0.365 0.000 1.405 28 I HN 0.489 nan 8.210 nan 0.000 0.548 29 G N 4.057 112.743 108.800 -0.191 0.000 2.403 29 G HA2 0.202 4.162 3.960 -0.000 0.000 0.223 29 G HA3 0.202 4.162 3.960 -0.000 0.000 0.223 29 G C -1.198 173.645 174.900 -0.094 0.000 1.287 29 G CA -0.112 44.897 45.100 -0.152 0.000 0.982 29 G HN 0.693 nan 8.290 nan 0.000 0.471 30 S N -0.978 114.678 115.700 -0.073 0.000 2.726 30 S HA 0.978 5.448 4.470 -0.000 0.000 0.308 30 S C 0.452 175.031 174.600 -0.035 0.000 1.115 30 S CA 0.503 58.680 58.200 -0.038 0.000 0.965 30 S CB 1.525 64.708 63.200 -0.028 0.000 1.145 30 S HN 2.850 nan 8.310 nan 0.000 0.532 31 G N 0.949 109.739 108.800 -0.016 0.000 2.663 31 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.686 31 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.686 31 G C -2.186 172.707 174.900 -0.011 0.000 1.288 31 G CA -0.286 44.805 45.100 -0.015 0.000 0.836 31 G HN 0.630 nan 8.290 nan 0.000 0.584 32 P HA 0.059 nan 4.420 nan 0.000 0.221 32 P C 0.966 178.262 177.300 -0.008 0.000 1.155 32 P CA 1.821 64.919 63.100 -0.002 0.000 0.812 32 P CB -0.013 31.688 31.700 0.001 0.000 0.801 33 D N -0.860 119.530 120.400 -0.016 0.000 2.324 33 D HA 0.026 4.665 4.640 -0.000 0.000 0.235 33 D C 0.527 176.804 176.300 -0.038 0.000 1.095 33 D CA 0.331 54.319 54.000 -0.020 0.000 0.871 33 D CB -0.084 40.705 40.800 -0.019 0.000 0.906 33 D HN 0.060 nan 8.370 nan 0.000 0.522 34 K N -0.066 120.306 120.400 -0.046 0.000 2.346 34 K HA 0.436 4.755 4.320 -0.000 0.000 0.238 34 K C -0.284 176.275 176.600 -0.067 0.000 1.039 34 K CA -0.767 55.474 56.287 -0.077 0.000 0.861 34 K CB 1.280 33.725 32.500 -0.092 0.000 1.278 34 K HN -0.062 nan 8.250 nan 0.000 0.460 35 N N 0.336 118.974 118.700 -0.103 0.000 2.272 35 N HA 0.387 5.127 4.740 -0.000 0.000 0.305 35 N C -1.150 174.319 175.510 -0.068 0.000 1.103 35 N CA -0.375 52.628 53.050 -0.077 0.000 0.791 35 N CB 1.944 40.356 38.487 -0.124 0.000 1.356 35 N HN 0.293 nan 8.380 nan 0.000 0.486 36 T N 1.450 116.011 114.554 0.012 0.000 2.772 36 T HA 0.459 4.808 4.350 -0.000 0.000 0.288 36 T C 0.052 174.807 174.700 0.091 0.000 0.994 36 T CA -0.355 61.767 62.100 0.037 0.000 0.951 36 T CB 0.504 69.484 68.868 0.188 0.000 0.933 36 T HN 0.215 nan 8.240 nan 0.000 0.447 37 I N 3.652 124.205 120.570 -0.028 0.000 2.359 37 I HA 0.532 4.702 4.170 -0.000 0.000 0.294 37 I C -0.632 175.447 176.117 -0.065 0.000 0.987 37 I CA -0.797 60.549 61.300 0.078 0.000 1.225 37 I CB 0.686 38.766 38.000 0.134 0.000 1.366 37 I HN 0.503 nan 8.210 nan 0.000 0.466 38 F N 5.823 125.862 119.950 0.148 0.000 2.538 38 F HA 0.604 5.131 4.527 -0.000 0.000 0.325 38 F C 0.050 175.927 175.800 0.128 0.000 1.066 38 F CA -0.676 57.412 58.000 0.145 0.000 0.946 38 F CB 1.459 40.540 39.000 0.135 0.000 1.199 38 F HN 0.110 nan 8.300 nan 0.000 0.473 39 I N 1.557 122.295 120.570 0.280 0.000 2.404 39 I HA 0.370 4.539 4.170 -0.000 0.000 0.293 39 I C -0.256 175.982 176.117 0.201 0.000 0.992 39 I CA -0.558 60.855 61.300 0.188 0.000 1.149 39 I CB 1.957 40.043 38.000 0.144 0.000 1.315 39 I HN 0.612 nan 8.210 nan 0.000 0.446 40 T N 3.355 117.975 114.554 0.110 0.000 2.918 40 T HA 0.739 5.089 4.350 -0.000 0.000 0.286 40 T C -0.694 174.031 174.700 0.042 0.000 1.026 40 T CA -0.609 61.479 62.100 -0.021 0.000 1.031 40 T CB 1.611 70.349 68.868 -0.217 0.000 1.046 40 T HN 0.382 nan 8.240 nan 0.000 0.479 41 F N -0.488 119.368 119.950 -0.157 0.000 2.556 41 F HA 0.920 5.447 4.527 -0.000 0.000 0.314 41 F C -0.101 175.635 175.800 -0.107 0.000 1.106 41 F CA -0.750 57.167 58.000 -0.138 0.000 0.911 41 F CB 1.540 40.213 39.000 -0.545 0.000 1.190 41 F HN 1.036 nan 8.300 nan 0.000 0.448 42 G N 1.840 110.686 108.800 0.077 0.000 2.650 42 G HA2 0.542 4.502 3.960 -0.000 0.000 0.310 42 G HA3 0.542 4.502 3.960 -0.000 0.000 0.310 42 G C -1.122 173.830 174.900 0.087 0.000 1.270 42 G CA -0.918 44.163 45.100 -0.032 0.000 0.810 42 G HN 1.155 nan 8.290 nan 0.000 0.493 43 R N -1.315 119.215 120.500 0.051 0.000 1.933 43 R HA -0.184 4.156 4.340 -0.000 0.000 0.367 43 R C 0.978 177.255 176.300 -0.039 0.000 1.206 43 R CA 1.125 57.238 56.100 0.022 0.000 1.060 43 R CB -1.154 28.975 30.300 -0.284 0.000 3.102 43 R HN 1.307 nan 8.270 nan 0.000 0.490 44 S N 2.386 118.092 115.700 0.011 0.000 2.456 44 S HA -0.026 4.444 4.470 -0.000 0.000 0.224 44 S C 0.349 174.908 174.600 -0.067 0.000 1.035 44 S CA 0.257 58.451 58.200 -0.010 0.000 0.940 44 S CB 0.009 63.222 63.200 0.021 0.000 0.799 44 S HN 0.720 nan 8.310 nan 0.000 0.508 45 E N 3.370 123.540 120.200 -0.050 0.000 2.376 45 E HA 0.265 4.615 4.350 -0.000 0.000 0.266 45 E C -2.835 173.647 176.600 -0.197 0.000 1.009 45 E CA -2.210 54.147 56.400 -0.071 0.000 0.902 45 E CB -0.568 29.136 29.700 0.006 0.000 0.972 45 E HN 0.177 nan 8.360 nan 0.000 0.439 46 P HA -0.089 nan 4.420 nan 0.000 0.269 46 P C -0.034 177.196 177.300 -0.116 0.000 1.211 46 P CA 0.055 63.056 63.100 -0.165 0.000 0.781 46 P CB 0.349 32.003 31.700 -0.077 0.000 0.877 47 W N 1.031 122.329 121.300 -0.003 0.000 2.443 47 W HA -0.012 4.648 4.660 -0.000 0.000 0.296 47 W C 0.522 177.077 176.519 0.060 0.000 1.202 47 W CA 0.858 58.244 57.345 0.068 0.000 1.312 47 W CB 0.033 29.637 29.460 0.240 0.000 1.120 47 W HN 0.389 nan 8.180 nan 0.000 0.536 48 S N -2.508 113.331 115.700 0.232 0.000 2.622 48 S HA 0.124 4.593 4.470 -0.000 0.000 0.275 48 S C 0.381 174.968 174.600 -0.022 0.000 1.112 48 S CA -0.317 57.952 58.200 0.115 0.000 0.837 48 S CB 0.992 64.308 63.200 0.192 0.000 1.082 48 S HN -0.040 nan 8.310 nan 0.000 0.456 49 S N 1.586 117.279 115.700 -0.013 0.000 2.407 49 S HA -0.263 4.207 4.470 -0.000 0.000 0.235 49 S C 1.329 175.872 174.600 -0.095 0.000 1.036 49 S CA 1.976 60.148 58.200 -0.046 0.000 1.013 49 S CB -1.178 62.014 63.200 -0.014 0.000 0.820 49 S HN 0.954 nan 8.310 nan 0.000 0.476 50 N N 1.550 120.190 118.700 -0.100 0.000 2.398 50 N HA 0.003 4.743 4.740 -0.000 0.000 0.188 50 N C 1.396 176.629 175.510 -0.463 0.000 1.122 50 N CA 0.405 53.378 53.050 -0.129 0.000 0.866 50 N CB -0.329 38.182 38.487 0.040 0.000 0.970 50 N HN 0.694 nan 8.380 nan 0.000 0.462 51 E N 1.327 121.014 120.200 -0.855 0.000 2.219 51 E HA -0.271 4.079 4.350 -0.000 0.000 0.198 51 E C 0.749 176.843 176.600 -0.844 0.000 0.998 51 E CA 1.404 56.735 56.400 -1.780 0.000 0.818 51 E CB -0.479 28.648 29.700 -0.954 0.000 0.741 51 E HN 0.557 nan 8.360 nan 0.000 0.477 52 N N 0.680 119.151 118.700 -0.382 0.000 2.467 52 N HA 0.014 4.754 4.740 -0.000 0.000 0.184 52 N C -0.387 175.074 175.510 -0.082 0.000 1.106 52 N CA 0.107 53.056 53.050 -0.169 0.000 0.892 52 N CB 0.241 38.663 38.487 -0.109 0.000 0.969 52 N HN 0.248 nan 8.380 nan 0.000 0.454 53 E N 0.982 121.136 120.200 -0.076 0.000 2.360 53 E HA 0.071 4.421 4.350 -0.000 0.000 0.269 53 E C -0.287 176.367 176.600 0.089 0.000 1.022 53 E CA -0.359 56.054 56.400 0.021 0.000 0.887 53 E CB 1.589 31.315 29.700 0.042 0.000 0.990 53 E HN -0.086 nan 8.360 nan 0.000 0.426 54 V N 3.503 123.455 119.914 0.064 0.000 2.814 54 V HA 0.122 4.242 4.120 -0.000 0.000 0.307 54 V C 1.251 177.395 176.094 0.085 0.000 1.089 54 V CA 1.749 64.090 62.300 0.068 0.000 1.212 54 V CB 0.198 32.045 31.823 0.041 0.000 0.912 54 V HN 0.994 nan 8.190 nan 0.000 0.497 55 G N 4.578 113.422 108.800 0.074 0.000 2.184 55 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.264 55 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.264 55 G C 0.029 174.958 174.900 0.048 0.000 0.975 55 G CA 0.428 45.554 45.100 0.043 0.000 0.642 55 G HN 1.608 nan 8.290 nan 0.000 0.536 56 F N 2.015 121.946 119.950 -0.032 0.000 2.504 56 F HA 0.585 5.112 4.527 -0.000 0.000 0.369 56 F C 0.373 176.123 175.800 -0.083 0.000 1.082 56 F CA -0.148 57.824 58.000 -0.045 0.000 1.216 56 F CB 0.625 39.612 39.000 -0.021 0.000 1.108 56 F HN 0.493 nan 8.300 nan 0.000 0.554 57 A N 8.594 130.783 122.820 -1.051 0.000 2.343 57 A HA 0.725 5.045 4.320 -0.000 0.000 0.316 57 A C -2.612 174.128 177.584 -1.407 0.000 1.104 57 A CA -1.639 49.836 52.037 -0.936 0.000 0.768 57 A CB 0.907 19.592 19.000 -0.525 0.000 1.213 57 A HN 0.605 nan 8.150 nan 0.000 0.456 58 P HA 0.455 nan 4.420 nan 0.000 0.293 58 P C -2.716 174.065 177.300 -0.865 0.000 1.304 58 P CA -1.297 61.088 63.100 -1.191 0.000 0.767 58 P CB -0.157 30.479 31.700 -1.774 0.000 1.247 59 P HA 0.197 nan 4.420 nan 0.000 0.282 59 P C -0.502 176.564 177.300 -0.389 0.000 1.249 59 P CA -0.252 62.588 63.100 -0.434 0.000 0.806 59 P CB 0.300 31.837 31.700 -0.272 0.000 0.984 60 Y N 2.899 123.034 120.300 -0.274 0.000 2.702 60 Y HA 0.011 4.561 4.550 -0.000 0.000 0.336 60 Y C -0.960 174.837 175.900 -0.172 0.000 1.235 60 Y CA -0.457 57.517 58.100 -0.210 0.000 1.492 60 Y CB -0.467 37.901 38.460 -0.153 0.000 1.308 60 Y HN 0.354 nan 8.280 nan 0.000 0.589 61 P HA 0.072 nan 4.420 nan 0.000 0.274 61 P C -1.032 176.288 177.300 0.033 0.000 1.246 61 P CA -0.375 62.730 63.100 0.008 0.000 0.795 61 P CB 0.760 32.450 31.700 -0.017 0.000 1.006 62 T N 0.851 115.424 114.554 0.031 0.000 2.756 62 T HA 0.107 4.457 4.350 -0.000 0.000 0.290 62 T C 0.146 174.859 174.700 0.022 0.000 0.985 62 T CA -0.174 61.939 62.100 0.022 0.000 0.955 62 T CB 0.170 69.054 68.868 0.026 0.000 0.930 62 T HN 0.314 nan 8.240 nan 0.000 0.451 63 D N 3.530 123.934 120.400 0.006 0.000 2.745 63 D HA 0.130 4.770 4.640 -0.000 0.000 0.229 63 D C 0.086 176.396 176.300 0.017 0.000 1.088 63 D CA 0.023 54.028 54.000 0.008 0.000 1.054 63 D CB -0.500 40.294 40.800 -0.010 0.000 1.132 63 D HN 0.576 nan 8.370 nan 0.000 0.464 64 S N -1.182 114.538 115.700 0.033 0.000 2.618 64 S HA 0.287 4.757 4.470 -0.000 0.000 0.277 64 S C 1.047 175.678 174.600 0.052 0.000 1.138 64 S CA -0.725 57.495 58.200 0.033 0.000 0.844 64 S CB 1.388 64.603 63.200 0.025 0.000 1.127 64 S HN -0.119 nan 8.310 nan 0.000 0.474 65 V N 1.619 121.556 119.914 0.039 0.000 2.380 65 V HA -0.190 3.930 4.120 -0.000 0.000 0.251 65 V C 2.381 178.517 176.094 0.069 0.000 1.063 65 V CA 2.220 64.545 62.300 0.043 0.000 1.055 65 V CB -1.291 30.529 31.823 -0.005 0.000 0.657 65 V HN 0.794 nan 8.190 nan 0.000 0.455 66 L N 0.381 121.638 121.223 0.057 0.000 2.042 66 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 66 L C 2.695 179.629 176.870 0.107 0.000 1.076 66 L CA 1.837 56.721 54.840 0.074 0.000 0.749 66 L CB -1.216 40.876 42.059 0.054 0.000 0.893 66 L HN 0.469 nan 8.230 nan 0.000 0.432 67 G N -0.447 108.410 108.800 0.095 0.000 2.446 67 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 67 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 67 G C 1.564 176.557 174.900 0.154 0.000 1.168 67 G CA 1.102 46.266 45.100 0.105 0.000 0.771 67 G HN 0.216 nan 8.290 nan 0.000 0.551 68 V N 0.847 120.874 119.914 0.189 0.000 2.358 68 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 68 V C 3.148 179.501 176.094 0.432 0.000 1.047 68 V CA 2.265 64.750 62.300 0.309 0.000 1.035 68 V CB -0.902 31.114 31.823 0.322 0.000 0.658 68 V HN 0.393 nan 8.190 nan 0.000 0.452 69 T N -0.387 114.370 114.554 0.338 0.000 2.684 69 T HA -0.254 4.096 4.350 -0.000 0.000 0.267 69 T C 1.828 176.717 174.700 0.315 0.000 1.036 69 T CA 1.838 64.162 62.100 0.373 0.000 1.148 69 T CB -0.412 68.610 68.868 0.258 0.000 0.863 69 T HN 0.615 nan 8.240 nan 0.000 0.436 70 D N 0.508 121.056 120.400 0.247 0.000 2.084 70 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 70 D C 2.217 178.671 176.300 0.257 0.000 0.990 70 D CA 1.285 55.428 54.000 0.238 0.000 0.826 70 D CB -0.113 40.785 40.800 0.163 0.000 0.971 70 D HN 0.190 nan 8.370 nan 0.000 0.453 71 M N -0.273 119.449 119.600 0.203 0.000 2.082 71 M HA -0.181 4.299 4.480 -0.000 0.000 0.258 71 M C 1.839 178.184 176.300 0.075 0.000 1.069 71 M CA 1.735 57.104 55.300 0.116 0.000 1.102 71 M CB -0.802 31.843 32.600 0.076 0.000 1.336 71 M HN 0.175 nan 8.290 nan 0.000 0.404 72 W N -0.296 121.022 121.300 0.030 0.000 2.381 72 W HA -0.099 4.561 4.660 -0.000 0.000 0.301 72 W C 2.409 178.903 176.519 -0.041 0.000 1.205 72 W CA 1.942 59.257 57.345 -0.051 0.000 1.285 72 W CB -1.173 28.187 29.460 -0.167 0.000 1.133 72 W HN 0.126 nan 8.180 nan 0.000 0.521 73 T N -1.014 113.690 114.554 0.251 0.000 2.760 73 T HA -0.266 4.084 4.350 -0.000 0.000 0.269 73 T C 0.678 175.332 174.700 -0.076 0.000 1.047 73 T CA 1.912 64.075 62.100 0.106 0.000 1.139 73 T CB -0.425 68.547 68.868 0.173 0.000 0.855 73 T HN 0.216 nan 8.240 nan 0.000 0.471 74 H N -1.185 117.883 119.070 -0.005 0.000 2.672 74 H HA 0.462 5.017 4.556 -0.000 0.000 0.277 74 H C 0.287 175.538 175.328 -0.128 0.000 1.074 74 H CA -0.356 55.655 56.048 -0.062 0.000 1.173 74 H CB -0.006 29.712 29.762 -0.074 0.000 1.558 74 H HN 0.268 nan 8.280 nan 0.000 0.539 75 M N 1.009 120.556 119.600 -0.088 0.000 2.303 75 M HA -0.013 4.467 4.480 -0.000 0.000 0.350 75 M C 0.517 176.619 176.300 -0.330 0.000 1.518 75 M CA 0.492 55.629 55.300 -0.271 0.000 1.070 75 M CB 0.448 32.820 32.600 -0.379 0.000 1.910 75 M HN 0.333 nan 8.290 nan 0.000 0.458 76 M N 2.784 122.037 119.600 -0.579 0.000 2.545 76 M HA 0.304 4.784 4.480 -0.000 0.000 0.264 76 M C 0.736 176.558 176.300 -0.796 0.000 1.155 76 M CA 0.398 55.343 55.300 -0.593 0.000 1.162 76 M CB 0.712 33.008 32.600 -0.506 0.000 1.330 76 M HN 0.785 nan 8.290 nan 0.000 0.479 77 G N -0.624 107.294 108.800 -1.470 0.000 2.576 77 G HA2 0.516 4.476 3.960 -0.000 0.000 0.290 77 G HA3 0.516 4.476 3.960 -0.000 0.000 0.290 77 G C -1.497 173.085 174.900 -0.530 0.000 1.442 77 G CA -0.550 44.026 45.100 -0.873 0.000 0.792 77 G HN 0.061 nan 8.290 nan 0.000 0.491 78 T N -2.316 112.365 114.554 0.211 0.000 2.916 78 T HA 0.686 5.036 4.350 -0.000 0.000 0.298 78 T C -1.128 173.965 174.700 0.655 0.000 1.031 78 T CA -0.701 61.599 62.100 0.333 0.000 0.993 78 T CB 1.813 70.791 68.868 0.184 0.000 1.045 78 T HN 0.862 nan 8.240 nan 0.000 0.454 79 V N 3.292 123.553 119.914 0.578 0.000 2.448 79 V HA 0.498 4.618 4.120 -0.000 0.000 0.295 79 V C 0.443 176.689 176.094 0.252 0.000 1.025 79 V CA -1.061 61.518 62.300 0.465 0.000 0.859 79 V CB 1.689 33.695 31.823 0.305 0.000 0.988 79 V HN 1.050 nan 8.190 nan 0.000 0.431 80 K N 3.228 123.624 120.400 -0.006 0.000 2.436 80 K HA 0.341 4.660 4.320 -0.000 0.000 0.275 80 K C -0.791 175.632 176.600 -0.294 0.000 0.999 80 K CA -0.208 55.656 56.287 -0.705 0.000 0.980 80 K CB 0.946 33.098 32.500 -0.580 0.000 0.919 80 K HN 0.479 nan 8.250 nan 0.000 0.484 81 V N 6.511 126.243 119.914 -0.304 0.000 2.370 81 V HA 0.262 4.381 4.120 -0.000 0.000 0.279 81 V C -0.050 175.972 176.094 -0.119 0.000 1.029 81 V CA -0.698 61.548 62.300 -0.091 0.000 0.870 81 V CB 0.970 32.830 31.823 0.063 0.000 0.984 81 V HN 0.643 nan 8.190 nan 0.000 0.451 82 L N 6.975 128.149 121.223 -0.082 0.000 2.334 82 L HA 0.410 4.750 4.340 -0.000 0.000 0.275 82 L C -1.414 175.409 176.870 -0.078 0.000 1.036 82 L CA -1.679 53.106 54.840 -0.091 0.000 0.807 82 L CB 1.490 43.513 42.059 -0.061 0.000 1.231 82 L HN 0.359 nan 8.230 nan 0.000 0.438 83 P HA -0.226 nan 4.420 nan 0.000 0.216 83 P C 1.460 178.823 177.300 0.106 0.000 1.157 83 P CA 1.565 64.621 63.100 -0.074 0.000 0.880 83 P CB 0.091 31.617 31.700 -0.290 0.000 0.791 84 S N -2.315 113.415 115.700 0.050 0.000 2.571 84 S HA -0.121 4.349 4.470 -0.000 0.000 0.245 84 S C 1.605 176.247 174.600 0.070 0.000 0.976 84 S CA 1.050 59.300 58.200 0.083 0.000 0.954 84 S CB -1.209 62.023 63.200 0.054 0.000 0.756 84 S HN 0.146 nan 8.310 nan 0.000 0.535 85 M N 0.237 119.854 119.600 0.028 0.000 2.461 85 M HA 0.365 4.845 4.480 -0.000 0.000 0.255 85 M C -0.102 176.130 176.300 -0.114 0.000 1.137 85 M CA 0.231 55.519 55.300 -0.020 0.000 1.086 85 M CB 0.259 32.845 32.600 -0.024 0.000 1.356 85 M HN 0.244 nan 8.290 nan 0.000 0.487 86 L N 1.490 122.659 121.223 -0.091 0.000 2.312 86 L HA 0.358 4.698 4.340 -0.000 0.000 0.281 86 L C -0.932 175.977 176.870 0.065 0.000 1.070 86 L CA -0.383 54.364 54.840 -0.154 0.000 0.805 86 L CB 0.838 42.885 42.059 -0.020 0.000 1.174 86 L HN 0.002 nan 8.230 nan 0.000 0.434 87 D N 2.208 122.555 120.400 -0.088 0.000 2.896 87 D HA 0.380 5.020 4.640 -0.000 0.000 0.241 87 D C -0.414 175.555 176.300 -0.552 0.000 1.188 87 D CA -0.333 53.494 54.000 -0.289 0.000 0.879 87 D CB 2.369 43.026 40.800 -0.237 0.000 1.553 87 D HN 0.528 nan 8.370 nan 0.000 0.515 88 A N 1.717 123.803 122.820 -1.224 0.000 2.444 88 A HA 0.480 4.800 4.320 -0.000 0.000 0.273 88 A C 0.371 177.578 177.584 -0.627 0.000 1.136 88 A CA -0.236 51.163 52.037 -1.063 0.000 0.799 88 A CB -0.121 17.950 19.000 -1.548 0.000 1.081 88 A HN 0.388 nan 8.150 nan 0.000 0.509 89 V N 1.968 121.637 119.914 -0.408 0.000 2.769 89 V HA 0.861 4.981 4.120 -0.000 0.000 0.312 89 V C -0.171 175.838 176.094 -0.143 0.000 1.061 89 V CA -0.867 61.274 62.300 -0.264 0.000 0.931 89 V CB 1.341 32.966 31.823 -0.330 0.000 1.010 89 V HN 0.935 nan 8.190 nan 0.000 0.433 90 I N -0.838 119.764 120.570 0.054 0.000 2.892 90 I HA 0.792 4.962 4.170 -0.000 0.000 0.306 90 I C -2.874 173.467 176.117 0.372 0.000 1.078 90 I CA -2.895 58.505 61.300 0.167 0.000 1.032 90 I CB 2.241 40.304 38.000 0.105 0.000 1.229 90 I HN 0.363 nan 8.210 nan 0.000 0.435 91 P HA 0.043 nan 4.420 nan 0.000 0.264 91 P C -1.134 176.255 177.300 0.148 0.000 1.183 91 P CA 0.029 63.231 63.100 0.170 0.000 0.763 91 P CB 0.368 32.130 31.700 0.103 0.000 0.807 92 R N 3.267 123.815 120.500 0.081 0.000 2.229 92 R HA 0.465 4.805 4.340 -0.000 0.000 0.328 92 R C -0.400 175.979 176.300 0.131 0.000 1.009 92 R CA -0.763 55.425 56.100 0.148 0.000 0.864 92 R CB 0.502 30.916 30.300 0.190 0.000 1.085 92 R HN 0.280 nan 8.270 nan 0.000 0.453 93 R N 3.294 123.893 120.500 0.165 0.000 2.467 93 R HA 0.242 4.582 4.340 -0.000 0.000 0.299 93 R C -1.629 174.791 176.300 0.201 0.000 1.120 93 R CA -0.540 55.672 56.100 0.186 0.000 0.940 93 R CB 0.909 31.334 30.300 0.208 0.000 1.161 93 R HN 0.552 nan 8.270 nan 0.000 0.506 94 D N 3.441 123.952 120.400 0.185 0.000 2.277 94 D HA 0.064 4.704 4.640 -0.000 0.000 0.249 94 D C -0.743 175.692 176.300 0.226 0.000 1.134 94 D CA -0.058 54.056 54.000 0.191 0.000 0.863 94 D CB 0.486 41.414 40.800 0.214 0.000 1.143 94 D HN 0.447 nan 8.370 nan 0.000 0.458 95 W N 2.527 123.901 121.300 0.124 0.000 2.264 95 W HA 0.306 4.966 4.660 -0.000 0.000 0.331 95 W C 1.479 178.075 176.519 0.127 0.000 1.364 95 W CA 1.245 58.698 57.345 0.180 0.000 1.253 95 W CB 0.406 29.868 29.460 0.004 0.000 1.215 95 W HN 0.665 nan 8.180 nan 0.000 0.561 96 G N 3.735 112.039 108.800 -0.826 0.000 2.245 96 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.264 96 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.264 96 G C 0.448 174.777 174.900 -0.952 0.000 0.985 96 G CA 0.261 44.811 45.100 -0.917 0.000 0.625 96 G HN 0.654 nan 8.290 nan 0.000 0.536 97 D N 2.220 121.981 120.400 -1.065 0.000 2.542 97 D HA 0.241 4.881 4.640 -0.000 0.000 0.242 97 D C 2.019 177.818 176.300 -0.835 0.000 1.207 97 D CA 0.879 54.021 54.000 -1.430 0.000 1.172 97 D CB -0.418 39.849 40.800 -0.889 0.000 1.126 97 D HN 0.472 nan 8.370 nan 0.000 0.500 98 T N 0.004 114.127 114.554 -0.717 0.000 3.570 98 T HA -0.048 4.302 4.350 -0.000 0.000 0.258 98 T C 1.251 175.762 174.700 -0.314 0.000 1.178 98 T CA 0.249 62.095 62.100 -0.424 0.000 1.002 98 T CB -0.218 68.508 68.868 -0.237 0.000 0.993 98 T HN 0.271 nan 8.240 nan 0.000 0.567 99 R N -0.408 119.841 120.500 -0.417 0.000 2.468 99 R HA 0.386 4.726 4.340 -0.000 0.000 0.280 99 R C -0.455 175.721 176.300 -0.206 0.000 0.963 99 R CA -0.129 55.769 56.100 -0.337 0.000 1.083 99 R CB 0.441 30.465 30.300 -0.459 0.000 1.200 99 R HN 0.527 nan 8.270 nan 0.000 0.541 100 Y N -0.843 119.332 120.300 -0.208 0.000 2.728 100 Y HA 0.357 4.907 4.550 -0.000 0.000 0.330 100 Y C -2.085 173.698 175.900 -0.195 0.000 1.234 100 Y CA -2.997 54.998 58.100 -0.175 0.000 1.070 100 Y CB 1.584 39.941 38.460 -0.172 0.000 1.300 100 Y HN -0.167 nan 8.280 nan 0.000 0.467 101 P HA -0.026 nan 4.420 nan 0.000 0.300 101 P C -1.186 176.017 177.300 -0.162 0.000 1.294 101 P CA -0.059 62.989 63.100 -0.086 0.000 0.757 101 P CB 0.114 31.760 31.700 -0.089 0.000 1.377 102 D N 0.690 120.979 120.400 -0.186 0.000 7.704 102 D HA -0.144 4.496 4.640 -0.000 0.000 0.173 102 D C -1.375 174.637 176.300 -0.480 0.000 1.279 102 D CA 0.436 54.262 54.000 -0.291 0.000 0.871 102 D CB -0.649 40.001 40.800 -0.250 0.000 1.624 102 D HN 0.320 nan 8.370 nan 0.000 0.916 103 P HA -0.080 nan 4.420 nan 0.000 0.239 103 P C 0.525 176.992 177.300 -1.388 0.000 1.188 103 P CA 0.657 63.199 63.100 -0.931 0.000 0.794 103 P CB 0.339 31.418 31.700 -1.034 0.000 0.937 104 Y N -1.278 118.607 120.300 -0.691 0.000 2.471 104 Y HA 0.285 4.835 4.550 -0.000 0.000 0.249 104 Y C 0.636 176.149 175.900 -0.645 0.000 1.116 104 Y CA -0.011 57.699 58.100 -0.649 0.000 1.240 104 Y CB 0.040 38.277 38.460 -0.372 0.000 1.251 104 Y HN -0.242 nan 8.280 nan 0.000 0.527 105 T N 2.355 116.518 114.554 -0.653 0.000 2.772 105 T HA 0.504 4.854 4.350 -0.000 0.000 0.288 105 T C -0.824 173.530 174.700 -0.578 0.000 0.994 105 T CA -0.198 61.677 62.100 -0.375 0.000 0.951 105 T CB 0.307 69.086 68.868 -0.148 0.000 0.933 105 T HN -0.194 nan 8.240 nan 0.000 0.447 106 F N 1.442 121.560 119.950 0.281 0.000 2.671 106 F HA 0.747 5.274 4.527 -0.000 0.000 0.373 106 F C 0.892 176.820 175.800 0.213 0.000 1.122 106 F CA -1.372 56.780 58.000 0.253 0.000 1.082 106 F CB 1.422 40.623 39.000 0.335 0.000 1.399 106 F HN 0.218 nan 8.300 nan 0.000 0.509 107 R N -0.322 120.396 120.500 0.363 0.000 2.950 107 R HA 0.629 4.969 4.340 -0.000 0.000 0.253 107 R C -1.524 174.866 176.300 0.151 0.000 1.168 107 R CA -1.254 54.972 56.100 0.211 0.000 1.014 107 R CB 1.351 31.748 30.300 0.162 0.000 1.228 107 R HN 0.261 nan 8.270 nan 0.000 0.487 108 I N 2.581 123.211 120.570 0.100 0.000 2.710 108 I HA -0.097 4.073 4.170 -0.000 0.000 0.286 108 I C 0.779 176.942 176.117 0.076 0.000 1.181 108 I CA 0.514 61.846 61.300 0.053 0.000 1.430 108 I CB -0.061 37.965 38.000 0.044 0.000 1.367 108 I HN 0.608 nan 8.210 nan 0.000 0.577 109 N N 1.744 120.483 118.700 0.064 0.000 2.900 109 N HA -0.210 4.529 4.740 -0.000 0.000 0.240 109 N C -0.250 175.335 175.510 0.126 0.000 0.953 109 N CA 0.896 54.001 53.050 0.091 0.000 0.950 109 N CB -1.243 37.295 38.487 0.086 0.000 1.102 109 N HN 0.716 nan 8.380 nan 0.000 0.593 110 D N 0.420 120.908 120.400 0.147 0.000 2.443 110 D HA 0.253 4.893 4.640 -0.000 0.000 0.239 110 D C 0.348 176.775 176.300 0.211 0.000 1.136 110 D CA 0.211 54.328 54.000 0.194 0.000 0.879 110 D CB 0.509 41.474 40.800 0.275 0.000 1.195 110 D HN 0.054 nan 8.370 nan 0.000 0.443 111 I N 2.925 123.619 120.570 0.207 0.000 2.330 111 I HA 0.165 4.334 4.170 -0.000 0.000 0.286 111 I C -0.384 175.857 176.117 0.207 0.000 1.025 111 I CA -0.395 61.032 61.300 0.213 0.000 1.197 111 I CB 1.222 39.333 38.000 0.186 0.000 1.358 111 I HN 0.077 nan 8.210 nan 0.000 0.467 112 V N 6.931 126.975 119.914 0.217 0.000 2.713 112 V HA 0.543 4.663 4.120 -0.000 0.000 0.307 112 V C -0.042 176.119 176.094 0.112 0.000 1.052 112 V CA -0.803 61.578 62.300 0.136 0.000 0.967 112 V CB 2.159 33.957 31.823 -0.042 0.000 1.019 112 V HN 0.311 nan 8.190 nan 0.000 0.459 113 V N 1.850 121.832 119.914 0.113 0.000 2.555 113 V HA 0.528 4.648 4.120 -0.000 0.000 0.302 113 V C -0.346 175.790 176.094 0.070 0.000 1.038 113 V CA -0.264 62.075 62.300 0.065 0.000 0.887 113 V CB 1.712 33.581 31.823 0.077 0.000 0.991 113 V HN 1.063 nan 8.190 nan 0.000 0.434 114 C N 2.994 122.314 119.300 0.032 0.000 2.848 114 C HA 0.608 5.068 4.460 -0.000 0.000 0.317 114 C C 0.698 175.650 174.990 -0.064 0.000 1.260 114 C CA -0.941 58.084 59.018 0.012 0.000 1.656 114 C CB 1.311 29.056 27.740 0.007 0.000 2.174 114 C HN 1.032 nan 8.230 nan 0.000 0.479 115 N N 0.552 119.185 118.700 -0.111 0.000 2.780 115 N HA -0.166 4.573 4.740 -0.000 0.000 0.247 115 N C 0.406 175.762 175.510 -0.256 0.000 1.076 115 N CA 0.959 53.934 53.050 -0.125 0.000 0.688 115 N CB -0.867 37.605 38.487 -0.024 0.000 0.957 115 N HN 0.968 nan 8.380 nan 0.000 0.551 116 S N -1.955 113.451 115.700 -0.490 0.000 2.893 116 S HA 0.746 5.215 4.470 -0.000 0.000 0.258 116 S C 0.194 174.402 174.600 -0.653 0.000 1.034 116 S CA 0.391 58.036 58.200 -0.925 0.000 1.167 116 S CB 0.827 62.994 63.200 -1.723 0.000 1.137 116 S HN 1.157 nan 8.310 nan 0.000 0.650 117 A N 1.062 123.551 122.820 -0.551 0.000 2.489 117 A HA 0.674 4.994 4.320 -0.000 0.000 0.293 117 A C -2.794 174.465 177.584 -0.542 0.000 1.004 117 A CA -0.892 50.773 52.037 -0.620 0.000 0.626 117 A CB -0.355 17.985 19.000 -1.100 0.000 1.345 117 A HN -0.028 nan 8.150 nan 0.000 0.447 118 P HA -0.222 nan 4.420 nan 0.000 0.213 118 P C 1.266 178.488 177.300 -0.130 0.000 1.176 118 P CA 2.660 65.644 63.100 -0.192 0.000 0.919 118 P CB -0.410 31.235 31.700 -0.091 0.000 0.791 119 Y N -1.910 118.418 120.300 0.046 0.000 2.639 119 Y HA -0.096 4.454 4.550 -0.000 0.000 0.289 119 Y C 1.492 177.548 175.900 0.259 0.000 1.155 119 Y CA 0.752 58.939 58.100 0.145 0.000 1.379 119 Y CB -1.497 37.009 38.460 0.076 0.000 0.967 119 Y HN 0.017 nan 8.280 nan 0.000 0.569 120 N N 0.589 119.292 118.700 0.005 0.000 2.445 120 N HA 0.188 4.928 4.740 -0.000 0.000 0.204 120 N C 0.574 176.037 175.510 -0.078 0.000 1.098 120 N CA 0.624 53.706 53.050 0.052 0.000 0.859 120 N CB -0.032 38.382 38.487 -0.121 0.000 1.249 120 N HN 0.284 nan 8.380 nan 0.000 0.462 121 A N 1.493 124.243 122.820 -0.116 0.000 2.589 121 A HA -0.032 4.288 4.320 -0.000 0.000 0.265 121 A C 1.247 178.770 177.584 -0.102 0.000 0.973 121 A CA 1.408 53.384 52.037 -0.101 0.000 0.902 121 A CB -0.262 18.689 19.000 -0.081 0.000 0.846 121 A HN 0.493 nan 8.150 nan 0.000 0.489 122 T N -1.052 113.445 114.554 -0.095 0.000 2.992 122 T HA 0.385 4.735 4.350 -0.000 0.000 0.255 122 T C 0.151 174.810 174.700 -0.068 0.000 0.938 122 T CA 0.542 62.579 62.100 -0.105 0.000 0.895 122 T CB 0.212 69.005 68.868 -0.125 0.000 1.221 122 T HN 0.836 nan 8.240 nan 0.000 0.512 123 E N 2.060 122.233 120.200 -0.045 0.000 2.539 123 E HA 0.339 4.689 4.350 -0.000 0.000 0.332 123 E C -1.068 175.521 176.600 -0.019 0.000 0.910 123 E CA -0.314 56.067 56.400 -0.031 0.000 0.785 123 E CB 1.638 31.324 29.700 -0.023 0.000 1.406 123 E HN 0.410 nan 8.360 nan 0.000 0.391 124 S N 2.031 117.719 115.700 -0.021 0.000 2.572 124 S HA 0.524 4.994 4.470 -0.000 0.000 0.279 124 S C 1.120 175.714 174.600 -0.010 0.000 1.341 124 S CA 0.669 58.861 58.200 -0.014 0.000 1.043 124 S CB 1.251 64.442 63.200 -0.016 0.000 0.887 124 S HN 1.156 nan 8.310 nan 0.000 0.516 125 G N 0.620 109.417 108.800 -0.005 0.000 2.159 125 G HA2 0.224 4.184 3.960 -0.000 0.000 0.227 125 G HA3 0.224 4.184 3.960 -0.000 0.000 0.227 125 G C 0.039 174.937 174.900 -0.004 0.000 0.986 125 G CA -0.135 44.960 45.100 -0.007 0.000 0.651 125 G HN 1.765 nan 8.290 nan 0.000 0.523 126 A N -0.776 122.049 122.820 0.008 0.000 2.515 126 A HA 0.955 5.275 4.320 -0.000 0.000 0.298 126 A C 0.735 178.347 177.584 0.047 0.000 1.059 126 A CA 0.622 52.670 52.037 0.019 0.000 0.698 126 A CB 1.085 20.099 19.000 0.024 0.000 1.289 126 A HN 1.681 nan 8.150 nan 0.000 0.404 127 G N -0.116 108.709 108.800 0.043 0.000 2.468 127 G HA2 0.409 4.369 3.960 -0.000 0.000 0.264 127 G HA3 0.409 4.369 3.960 -0.000 0.000 0.264 127 G C -0.501 174.540 174.900 0.236 0.000 1.460 127 G CA -0.494 44.663 45.100 0.094 0.000 1.060 127 G HN 0.617 nan 8.290 nan 0.000 0.543 128 W N -0.180 121.069 121.300 -0.086 0.000 2.216 128 W HA 0.519 5.179 4.660 -0.000 0.000 0.326 128 W C 0.001 176.405 176.519 -0.192 0.000 1.319 128 W CA -0.669 56.611 57.345 -0.107 0.000 1.213 128 W CB -0.171 29.234 29.460 -0.093 0.000 1.171 128 W HN 0.021 nan 8.180 nan 0.000 0.557 129 L N 3.407 124.631 121.223 0.002 0.000 2.305 129 L HA 0.411 4.751 4.340 -0.000 0.000 0.284 129 L C -0.301 176.262 176.870 -0.511 0.000 1.013 129 L CA -1.006 53.683 54.840 -0.252 0.000 0.819 129 L CB 1.230 43.230 42.059 -0.099 0.000 1.227 129 L HN -0.048 nan 8.230 nan 0.000 0.417 130 V N 4.184 123.640 119.914 -0.763 0.000 2.318 130 V HA 0.300 4.420 4.120 -0.000 0.000 0.271 130 V C -0.535 175.204 176.094 -0.592 0.000 1.030 130 V CA -0.405 61.544 62.300 -0.585 0.000 0.844 130 V CB 0.490 31.961 31.823 -0.586 0.000 1.015 130 V HN 0.396 nan 8.190 nan 0.000 0.460 131 Y N 3.530 123.822 120.300 -0.013 0.000 2.376 131 Y HA 0.645 5.195 4.550 -0.000 0.000 0.325 131 Y C 0.591 176.639 175.900 0.247 0.000 1.199 131 Y CA -0.857 57.311 58.100 0.115 0.000 1.206 131 Y CB 0.967 39.467 38.460 0.067 0.000 1.229 131 Y HN 0.347 nan 8.280 nan 0.000 0.480 132 R N 1.407 122.187 120.500 0.468 0.000 2.494 132 R HA 0.351 4.691 4.340 -0.000 0.000 0.305 132 R C -1.307 175.202 176.300 0.350 0.000 0.959 132 R CA -0.658 55.653 56.100 0.352 0.000 0.864 132 R CB 1.253 31.693 30.300 0.233 0.000 1.159 132 R HN 0.917 nan 8.270 nan 0.000 0.446 133 C N 6.849 126.254 119.300 0.174 0.000 2.619 133 C HA 0.231 4.691 4.460 -0.000 0.000 0.389 133 C C 1.712 176.648 174.990 -0.089 0.000 1.314 133 C CA -0.357 58.541 59.018 -0.199 0.000 1.678 133 C CB -1.239 26.337 27.740 -0.273 0.000 2.398 133 C HN 0.885 nan 8.230 nan 0.000 0.582 134 L N 3.126 124.284 121.223 -0.108 0.000 2.221 134 L HA 0.318 4.658 4.340 -0.000 0.000 0.202 134 L C 0.692 177.510 176.870 -0.087 0.000 1.074 134 L CA 0.849 55.662 54.840 -0.044 0.000 0.795 134 L CB -0.164 41.900 42.059 0.007 0.000 0.960 134 L HN 0.611 nan 8.230 nan 0.000 0.458 135 D N -0.904 119.402 120.400 -0.156 0.000 2.661 135 D HA 0.527 5.167 4.640 -0.000 0.000 0.228 135 D C -1.206 174.923 176.300 -0.285 0.000 1.183 135 D CA -0.177 53.723 54.000 -0.167 0.000 0.844 135 D CB 3.024 43.753 40.800 -0.119 0.000 1.555 135 D HN -0.144 nan 8.370 nan 0.000 0.453 136 V N -1.092 118.639 119.914 -0.306 0.000 3.159 136 V HA 0.741 4.861 4.120 -0.000 0.000 0.308 136 V C -2.798 173.076 176.094 -0.367 0.000 1.190 136 V CA -2.367 59.601 62.300 -0.554 0.000 1.037 136 V CB 1.598 33.141 31.823 -0.467 0.000 1.060 136 V HN 0.375 nan 8.190 nan 0.000 0.437 137 P HA 0.012 nan 4.420 nan 0.000 0.261 137 P C 0.139 177.424 177.300 -0.025 0.000 1.158 137 P CA 0.662 63.685 63.100 -0.129 0.000 0.758 137 P CB 0.311 31.990 31.700 -0.035 0.000 0.763 138 D N 0.490 120.863 120.400 -0.045 0.000 2.092 138 D HA -0.112 4.528 4.640 -0.000 0.000 0.193 138 D C 0.918 177.247 176.300 0.049 0.000 0.994 138 D CA 1.552 55.496 54.000 -0.094 0.000 0.828 138 D CB -0.345 40.402 40.800 -0.087 0.000 0.963 138 D HN 0.358 nan 8.370 nan 0.000 0.450 139 T N -0.590 114.059 114.554 0.157 0.000 2.919 139 T HA 0.448 4.798 4.350 -0.000 0.000 0.302 139 T C 0.260 175.226 174.700 0.445 0.000 1.031 139 T CA 0.363 62.635 62.100 0.287 0.000 1.127 139 T CB 1.008 69.972 68.868 0.160 0.000 0.952 139 T HN 0.305 nan 8.240 nan 0.000 0.540 140 G N 3.072 112.160 108.800 0.479 0.000 2.399 140 G HA2 0.423 4.383 3.960 -0.000 0.000 0.256 140 G HA3 0.423 4.383 3.960 -0.000 0.000 0.256 140 G C -1.493 173.083 174.900 -0.540 0.000 1.236 140 G CA -0.281 44.807 45.100 -0.021 0.000 0.914 140 G HN 0.888 nan 8.290 nan 0.000 0.482 141 M N -0.327 118.642 119.600 -1.050 0.000 2.761 141 M HA 0.860 5.340 4.480 -0.000 0.000 0.305 141 M C -0.881 174.695 176.300 -1.208 0.000 1.235 141 M CA -1.115 53.657 55.300 -0.879 0.000 0.850 141 M CB 1.912 34.249 32.600 -0.439 0.000 1.744 141 M HN 1.263 nan 8.290 nan 0.000 0.480 142 c N 0.297 118.544 118.600 -0.590 0.000 2.898 142 c HA 0.696 5.266 4.570 -0.000 0.000 0.304 142 c C 1.401 175.420 174.090 -0.119 0.000 1.237 142 c CA 0.026 56.187 56.329 -0.280 0.000 1.529 142 c CB 1.303 43.828 42.510 0.025 0.000 2.021 142 c HN 1.022 nan 8.230 nan 0.000 0.474 143 S N 2.334 118.010 115.700 -0.040 0.000 2.380 143 S HA -0.181 4.289 4.470 -0.000 0.000 0.229 143 S C 0.448 175.039 174.600 -0.014 0.000 1.050 143 S CA 1.667 59.856 58.200 -0.019 0.000 1.100 143 S CB -0.474 62.736 63.200 0.017 0.000 0.984 143 S HN 0.703 nan 8.310 nan 0.000 0.434 144 I N 1.622 122.199 120.570 0.012 0.000 2.301 144 I HA 0.321 4.491 4.170 -0.000 0.000 0.292 144 I C 1.133 177.257 176.117 0.011 0.000 1.046 144 I CA -0.391 60.918 61.300 0.014 0.000 1.282 144 I CB 0.409 38.427 38.000 0.031 0.000 1.409 144 I HN 0.115 nan 8.210 nan 0.000 0.484 145 A N 4.890 127.706 122.820 -0.007 0.000 1.894 145 A HA -0.289 4.031 4.320 -0.000 0.000 0.220 145 A C 2.244 179.837 177.584 0.014 0.000 1.237 145 A CA 2.604 54.635 52.037 -0.011 0.000 0.660 145 A CB -1.204 17.788 19.000 -0.013 0.000 0.835 145 A HN 0.806 nan 8.150 nan 0.000 0.461 146 S N -0.738 114.974 115.700 0.021 0.000 2.626 146 S HA 0.107 4.577 4.470 -0.000 0.000 0.245 146 S C 0.439 175.070 174.600 0.053 0.000 0.973 146 S CA 0.840 59.059 58.200 0.031 0.000 0.959 146 S CB -0.756 62.458 63.200 0.024 0.000 0.762 146 S HN 0.408 nan 8.310 nan 0.000 0.539 147 L N 2.308 123.576 121.223 0.076 0.000 2.581 147 L HA 0.284 4.624 4.340 -0.000 0.000 0.241 147 L C 0.449 177.454 176.870 0.225 0.000 1.265 147 L CA -0.406 54.511 54.840 0.129 0.000 0.954 147 L CB 0.359 42.500 42.059 0.138 0.000 1.269 147 L HN 0.232 nan 8.230 nan 0.000 0.475 148 T N -3.807 110.859 114.554 0.186 0.000 3.667 148 T HA 0.167 4.517 4.350 -0.000 0.000 0.240 148 T C -0.092 174.815 174.700 0.346 0.000 0.919 148 T CA -0.225 62.029 62.100 0.258 0.000 0.928 148 T CB -0.306 68.645 68.868 0.140 0.000 1.151 148 T HN 0.236 nan 8.240 nan 0.000 0.644 149 D N 0.069 120.687 120.400 0.363 0.000 2.966 149 D HA 0.260 4.900 4.640 -0.000 0.000 0.222 149 D C 0.615 176.551 176.300 -0.607 0.000 1.292 149 D CA -0.803 53.164 54.000 -0.055 0.000 0.907 149 D CB 2.146 42.920 40.800 -0.044 0.000 1.621 149 D HN 0.086 nan 8.370 nan 0.000 0.557 150 K N 2.202 121.776 120.400 -1.376 0.000 1.972 150 K HA -0.201 4.118 4.320 -0.000 0.000 0.227 150 K C 0.784 176.993 176.600 -0.652 0.000 1.046 150 K CA 1.829 57.133 56.287 -1.638 0.000 1.013 150 K CB -0.072 31.702 32.500 -1.210 0.000 0.741 150 K HN 0.491 nan 8.250 nan 0.000 0.446 151 D N 0.293 120.440 120.400 -0.421 0.000 2.203 151 D HA -0.219 4.421 4.640 -0.000 0.000 0.199 151 D C 1.884 178.101 176.300 -0.138 0.000 0.997 151 D CA 1.258 55.125 54.000 -0.222 0.000 0.863 151 D CB -0.052 40.646 40.800 -0.169 0.000 0.928 151 D HN 0.469 nan 8.370 nan 0.000 0.458 152 E N 0.222 120.343 120.200 -0.133 0.000 2.007 152 E HA -0.169 4.180 4.350 -0.000 0.000 0.194 152 E C 2.167 178.769 176.600 0.004 0.000 0.999 152 E CA 0.894 57.268 56.400 -0.043 0.000 0.811 152 E CB -0.156 29.537 29.700 -0.012 0.000 0.762 152 E HN 0.183 nan 8.360 nan 0.000 0.450 153 c N 0.683 119.316 118.600 0.054 0.000 2.422 153 c HA -0.064 4.506 4.570 -0.000 0.000 0.286 153 c C 2.568 176.718 174.090 0.099 0.000 1.412 153 c CA 0.430 56.855 56.329 0.158 0.000 1.786 153 c CB -1.182 41.592 42.510 0.439 0.000 1.835 153 c HN 0.515 nan 8.230 nan 0.000 0.533 154 L N 1.084 122.310 121.223 0.006 0.000 2.068 154 L HA 0.040 4.380 4.340 -0.000 0.000 0.204 154 L C 2.456 179.326 176.870 0.000 0.000 1.076 154 L CA 1.936 56.769 54.840 -0.013 0.000 0.753 154 L CB -0.586 41.418 42.059 -0.092 0.000 0.910 154 L HN 0.210 nan 8.230 nan 0.000 0.439 155 K N -1.032 119.362 120.400 -0.010 0.000 2.361 155 K HA 0.108 4.428 4.320 -0.000 0.000 0.196 155 K C 1.725 178.332 176.600 0.013 0.000 1.039 155 K CA 0.466 56.752 56.287 -0.002 0.000 1.001 155 K CB 0.112 32.604 32.500 -0.013 0.000 0.795 155 K HN 0.292 nan 8.250 nan 0.000 0.495 156 L N -0.387 120.850 121.223 0.024 0.000 2.558 156 L HA 0.076 4.416 4.340 -0.000 0.000 0.225 156 L C 1.313 178.206 176.870 0.039 0.000 1.128 156 L CA 0.446 55.305 54.840 0.032 0.000 0.868 156 L CB 0.026 42.109 42.059 0.041 0.000 1.006 156 L HN 0.467 nan 8.230 nan 0.000 0.454 157 G N -0.255 108.571 108.800 0.044 0.000 3.700 157 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.211 157 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.211 157 G C 0.700 175.638 174.900 0.065 0.000 1.777 157 G CA -0.388 44.740 45.100 0.048 0.000 1.460 157 G HN 0.457 nan 8.290 nan 0.000 0.615 158 G N 1.620 110.461 108.800 0.069 0.000 2.382 158 G HA2 0.225 4.185 3.960 -0.000 0.000 0.239 158 G HA3 0.225 4.185 3.960 -0.000 0.000 0.239 158 G C 0.193 175.159 174.900 0.111 0.000 0.948 158 G CA 1.189 46.337 45.100 0.080 0.000 0.908 158 G HN 0.800 nan 8.290 nan 0.000 0.415 159 K N 1.774 122.232 120.400 0.096 0.000 2.297 159 K HA 0.129 4.449 4.320 -0.000 0.000 0.286 159 K C 0.171 176.867 176.600 0.159 0.000 1.053 159 K CA -0.747 55.614 56.287 0.122 0.000 0.940 159 K CB 0.524 33.075 32.500 0.085 0.000 1.019 159 K HN 0.609 nan 8.250 nan 0.000 0.475 160 W N 4.133 125.436 121.300 0.004 0.000 2.287 160 W HA 0.119 4.779 4.660 -0.000 0.000 0.313 160 W C -0.689 175.831 176.519 0.002 0.000 1.267 160 W CA -0.156 57.187 57.345 -0.003 0.000 1.201 160 W CB 1.446 30.896 29.460 -0.016 0.000 1.196 160 W HN 0.442 nan 8.180 nan 0.000 0.536 161 T N 8.816 123.124 114.554 -0.409 0.000 2.874 161 T HA 0.279 4.629 4.350 -0.000 0.000 0.321 161 T C -2.225 172.286 174.700 -0.314 0.000 1.075 161 T CA -2.099 59.851 62.100 -0.249 0.000 0.966 161 T CB 0.858 69.595 68.868 -0.218 0.000 1.001 161 T HN 0.214 nan 8.240 nan 0.000 0.476 162 P HA 0.070 nan 4.420 nan 0.000 0.264 162 P C 0.798 178.131 177.300 0.055 0.000 1.193 162 P CA -0.002 63.158 63.100 0.101 0.000 0.763 162 P CB 0.904 32.680 31.700 0.127 0.000 0.810 163 S N 2.252 117.982 115.700 0.049 0.000 2.489 163 S HA 0.107 4.577 4.470 -0.000 0.000 0.228 163 S C 1.022 175.673 174.600 0.085 0.000 0.995 163 S CA -0.002 58.217 58.200 0.031 0.000 0.934 163 S CB -0.198 63.011 63.200 0.014 0.000 0.771 163 S HN 0.615 nan 8.310 nan 0.000 0.522 164 A N 2.887 125.796 122.820 0.149 0.000 2.260 164 A HA 0.598 4.918 4.320 -0.000 0.000 0.308 164 A C 0.454 178.230 177.584 0.320 0.000 1.254 164 A CA -1.007 51.146 52.037 0.194 0.000 0.874 164 A CB 0.340 19.459 19.000 0.197 0.000 1.153 164 A HN 0.648 nan 8.150 nan 0.000 0.527 165 R N 1.701 122.329 120.500 0.214 0.000 2.637 165 R HA 0.407 4.747 4.340 -0.000 0.000 0.269 165 R C -0.025 176.363 176.300 0.147 0.000 1.089 165 R CA 0.021 56.226 56.100 0.175 0.000 1.177 165 R CB 0.519 30.865 30.300 0.078 0.000 1.091 165 R HN 0.460 nan 8.270 nan 0.000 0.540 166 S N 2.520 118.186 115.700 -0.057 0.000 2.405 166 S HA 0.090 4.560 4.470 -0.000 0.000 0.291 166 S C 1.426 176.189 174.600 0.273 0.000 1.137 166 S CA -0.867 57.297 58.200 -0.060 0.000 1.061 166 S CB 0.415 63.707 63.200 0.153 0.000 1.001 166 S HN 0.638 nan 8.310 nan 0.000 0.507 167 M N 3.328 123.055 119.600 0.212 0.000 2.065 167 M HA -0.029 4.451 4.480 -0.000 0.000 0.259 167 M C 1.421 177.883 176.300 0.270 0.000 1.069 167 M CA 1.427 56.828 55.300 0.168 0.000 1.110 167 M CB -1.707 30.963 32.600 0.117 0.000 1.328 167 M HN 0.635 nan 8.290 nan 0.000 0.405 168 T N 1.612 116.298 114.554 0.220 0.000 2.908 168 T HA 0.478 4.828 4.350 -0.000 0.000 0.290 168 T C -2.609 171.846 174.700 -0.407 0.000 1.034 168 T CA -2.150 59.952 62.100 0.003 0.000 1.010 168 T CB 2.342 71.153 68.868 -0.094 0.000 1.068 168 T HN -0.035 nan 8.240 nan 0.000 0.481 169 P HA 0.317 nan 4.420 nan 0.000 0.275 169 P C -2.740 173.866 177.300 -1.157 0.000 1.227 169 P CA -1.577 60.285 63.100 -2.064 0.000 0.781 169 P CB 0.001 30.355 31.700 -2.244 0.000 0.906 170 P HA 0.083 nan 4.420 nan 0.000 0.271 170 P C -0.376 176.313 177.300 -1.020 0.000 1.216 170 P CA 0.450 62.844 63.100 -1.176 0.000 0.771 170 P CB 0.735 31.380 31.700 -1.759 0.000 0.864 171 E N 1.441 121.265 120.200 -0.626 0.000 2.336 171 E HA 0.633 4.983 4.350 -0.000 0.000 0.267 171 E C -0.009 176.476 176.600 -0.191 0.000 0.906 171 E CA -1.128 55.058 56.400 -0.357 0.000 0.781 171 E CB 1.526 31.079 29.700 -0.244 0.000 1.261 171 E HN 0.618 nan 8.360 nan 0.000 0.436 172 G N 1.081 109.851 108.800 -0.049 0.000 2.741 172 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.222 172 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.222 172 G C 0.047 174.906 174.900 -0.068 0.000 1.364 172 G CA 0.011 45.072 45.100 -0.066 0.000 0.866 172 G HN 0.591 nan 8.290 nan 0.000 0.555 173 R N 0.656 121.026 120.500 -0.217 0.000 2.334 173 R HA 0.440 4.780 4.340 -0.000 0.000 0.212 173 R C 1.572 177.863 176.300 -0.015 0.000 0.897 173 R CA 0.957 56.829 56.100 -0.380 0.000 1.056 173 R CB 0.319 30.254 30.300 -0.608 0.000 1.046 173 R HN 2.218 nan 8.270 nan 0.000 0.513 174 G N 1.724 110.530 108.800 0.010 0.000 2.642 174 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.231 174 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.231 174 G C -0.364 174.564 174.900 0.047 0.000 1.338 174 G CA 0.036 45.170 45.100 0.057 0.000 0.883 174 G HN 0.234 nan 8.290 nan 0.000 0.570 175 D N -0.414 120.024 120.400 0.063 0.000 1.962 175 D HA 0.475 5.115 4.640 -0.000 0.000 0.273 175 D C 2.311 178.642 176.300 0.052 0.000 1.105 175 D CA 1.499 55.529 54.000 0.050 0.000 0.975 175 D CB -0.367 40.464 40.800 0.052 0.000 1.186 175 D HN 0.898 nan 8.370 nan 0.000 0.468 176 A N -0.235 122.614 122.820 0.048 0.000 1.840 176 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 176 A C 1.785 179.401 177.584 0.053 0.000 1.198 176 A CA 1.685 53.747 52.037 0.042 0.000 0.608 176 A CB -0.847 18.170 19.000 0.029 0.000 0.839 176 A HN 0.611 nan 8.150 nan 0.000 0.443 177 E N -1.718 118.518 120.200 0.060 0.000 2.435 177 E HA 0.331 4.681 4.350 -0.000 0.000 0.195 177 E C 0.884 177.557 176.600 0.121 0.000 1.029 177 E CA 0.492 56.935 56.400 0.071 0.000 0.865 177 E CB -0.060 29.675 29.700 0.059 0.000 0.833 177 E HN 0.868 nan 8.360 nan 0.000 0.510 178 G N 1.854 110.739 108.800 0.140 0.000 2.157 178 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.118 178 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.118 178 G C 0.173 175.207 174.900 0.223 0.000 1.032 178 G CA -0.101 45.130 45.100 0.218 0.000 0.697 178 G HN 0.324 nan 8.290 nan 0.000 0.495 179 T N -0.345 114.303 114.554 0.156 0.000 2.913 179 T HA 0.714 5.064 4.350 -0.000 0.000 0.297 179 T C 0.251 175.037 174.700 0.142 0.000 1.029 179 T CA -0.183 62.006 62.100 0.149 0.000 1.104 179 T CB 2.206 71.134 68.868 0.101 0.000 0.964 179 T HN 0.587 nan 8.240 nan 0.000 0.532 180 I N 1.340 122.010 120.570 0.166 0.000 2.644 180 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 180 I C -0.685 175.538 176.117 0.176 0.000 1.180 180 I CA -0.753 60.628 61.300 0.135 0.000 1.040 180 I CB 2.577 40.629 38.000 0.087 0.000 1.255 180 I HN 0.696 nan 8.210 nan 0.000 0.422 181 E N 6.416 126.691 120.200 0.125 0.000 2.235 181 E HA 0.319 4.669 4.350 -0.000 0.000 0.252 181 E C -1.983 174.688 176.600 0.118 0.000 0.886 181 E CA -1.383 55.102 56.400 0.143 0.000 0.767 181 E CB 2.140 31.899 29.700 0.098 0.000 1.205 181 E HN 0.381 nan 8.360 nan 0.000 0.421 182 P HA 0.010 nan 4.420 nan 0.000 0.210 182 P C 0.811 178.168 177.300 0.095 0.000 1.192 182 P CA 1.115 64.272 63.100 0.094 0.000 0.913 182 P CB 0.354 32.123 31.700 0.115 0.000 0.774 183 G N -1.489 107.392 108.800 0.136 0.000 3.827 183 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.218 183 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.218 183 G C 0.093 175.079 174.900 0.144 0.000 0.892 183 G CA 0.299 45.466 45.100 0.113 0.000 0.857 183 G HN 0.378 nan 8.290 nan 0.000 0.508 184 D N 1.241 121.761 120.400 0.201 0.000 2.379 184 D HA 0.359 4.999 4.640 -0.000 0.000 0.243 184 D C 1.585 178.066 176.300 0.301 0.000 1.088 184 D CA 0.717 54.869 54.000 0.254 0.000 0.925 184 D CB -0.803 40.185 40.800 0.314 0.000 0.888 184 D HN 1.352 nan 8.370 nan 0.000 0.529 185 G N -0.125 108.801 108.800 0.211 0.000 2.333 185 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.296 185 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.296 185 G C -0.706 174.246 174.900 0.086 0.000 1.059 185 G CA -0.143 45.029 45.100 0.120 0.000 1.050 185 G HN 0.457 nan 8.290 nan 0.000 0.508 186 Y N -0.817 119.531 120.300 0.080 0.000 2.373 186 Y HA 0.437 4.987 4.550 -0.000 0.000 0.327 186 Y C 0.488 176.328 175.900 -0.102 0.000 1.036 186 Y CA -0.825 57.273 58.100 -0.002 0.000 1.265 186 Y CB 1.706 40.276 38.460 0.183 0.000 1.108 186 Y HN 0.247 nan 8.280 nan 0.000 0.471 187 V N 3.218 123.073 119.914 -0.098 0.000 2.732 187 V HA 0.231 4.351 4.120 -0.000 0.000 0.297 187 V C -0.603 175.364 176.094 -0.213 0.000 1.060 187 V CA -0.409 61.861 62.300 -0.049 0.000 1.038 187 V CB 0.656 32.462 31.823 -0.029 0.000 1.003 187 V HN 0.669 nan 8.190 nan 0.000 0.481 188 W N 1.129 122.490 121.300 0.101 0.000 3.031 188 W HA 0.630 5.290 4.660 -0.000 0.000 0.337 188 W C -0.308 176.293 176.519 0.136 0.000 1.187 188 W CA -0.538 56.869 57.345 0.104 0.000 1.166 188 W CB 1.521 30.983 29.460 0.004 0.000 1.437 188 W HN 0.501 nan 8.180 nan 0.000 0.551 189 E N 2.006 122.494 120.200 0.479 0.000 2.244 189 E HA 0.168 4.518 4.350 -0.000 0.000 0.260 189 E C -1.583 175.326 176.600 0.514 0.000 0.884 189 E CA -0.937 55.701 56.400 0.396 0.000 0.777 189 E CB 1.368 31.225 29.700 0.262 0.000 1.197 189 E HN 0.498 nan 8.360 nan 0.000 0.416 190 Y N 5.124 125.689 120.300 0.441 0.000 2.511 190 Y HA 0.066 4.616 4.550 -0.000 0.000 0.332 190 Y C -0.058 175.968 175.900 0.210 0.000 1.177 190 Y CA 0.558 58.892 58.100 0.390 0.000 1.422 190 Y CB 0.576 39.240 38.460 0.340 0.000 1.271 190 Y HN 0.645 nan 8.280 nan 0.000 0.550 191 L N 5.266 126.080 121.223 -0.681 0.000 2.783 191 L HA 0.314 4.653 4.340 -0.000 0.000 0.174 191 L C -0.347 176.243 176.870 -0.467 0.000 1.235 191 L CA 0.042 54.705 54.840 -0.295 0.000 0.862 191 L CB 0.060 42.189 42.059 0.116 0.000 1.249 191 L HN 0.721 nan 8.230 nan 0.000 0.518 192 F N -2.349 117.116 119.950 -0.809 0.000 3.090 192 F HA 0.601 5.128 4.527 -0.000 0.000 0.324 192 F C -0.874 174.851 175.800 -0.125 0.000 1.189 192 F CA -1.059 56.760 58.000 -0.303 0.000 0.907 192 F CB 1.542 40.586 39.000 0.073 0.000 1.445 192 F HN -0.200 nan 8.300 nan 0.000 0.500 193 E N 0.507 120.752 120.200 0.076 0.000 2.359 193 E HA 0.657 5.007 4.350 -0.000 0.000 0.266 193 E C -1.823 174.828 176.600 0.086 0.000 0.920 193 E CA -1.042 55.344 56.400 -0.023 0.000 0.788 193 E CB 2.746 32.534 29.700 0.147 0.000 1.279 193 E HN 0.678 nan 8.360 nan 0.000 0.438 194 I N 3.888 124.431 120.570 -0.045 0.000 2.411 194 I HA 0.307 4.477 4.170 -0.000 0.000 0.284 194 I C -2.227 173.717 176.117 -0.288 0.000 1.012 194 I CA -2.357 58.880 61.300 -0.105 0.000 1.119 194 I CB 1.837 39.741 38.000 -0.160 0.000 1.261 194 I HN 0.301 nan 8.210 nan 0.000 0.448 195 P HA 0.086 nan 4.420 nan 0.000 0.266 195 P C -2.321 174.789 177.300 -0.318 0.000 1.195 195 P CA -1.026 61.847 63.100 -0.379 0.000 0.768 195 P CB 0.380 31.771 31.700 -0.515 0.000 0.838 196 P HA -0.244 nan 4.420 nan 0.000 0.215 196 P C 1.277 178.478 177.300 -0.165 0.000 1.163 196 P CA 1.849 64.850 63.100 -0.166 0.000 0.894 196 P CB -0.316 31.333 31.700 -0.086 0.000 0.791 197 D N -0.965 119.347 120.400 -0.146 0.000 2.271 197 D HA -0.117 4.523 4.640 -0.000 0.000 0.207 197 D C 1.536 177.766 176.300 -0.116 0.000 0.983 197 D CA 1.216 55.151 54.000 -0.108 0.000 0.878 197 D CB -0.635 40.108 40.800 -0.095 0.000 0.920 197 D HN 0.131 nan 8.370 nan 0.000 0.479 198 V N 1.264 121.069 119.914 -0.182 0.000 2.581 198 V HA -0.139 3.981 4.120 -0.000 0.000 0.240 198 V C 2.769 178.711 176.094 -0.253 0.000 1.054 198 V CA 1.311 63.516 62.300 -0.157 0.000 1.076 198 V CB -0.130 31.618 31.823 -0.125 0.000 0.748 198 V HN 0.293 nan 8.190 nan 0.000 0.474 199 S N 0.308 115.734 115.700 -0.456 0.000 2.469 199 S HA -0.024 4.446 4.470 -0.000 0.000 0.238 199 S C 1.732 176.102 174.600 -0.383 0.000 0.998 199 S CA 1.392 59.099 58.200 -0.820 0.000 0.957 199 S CB -0.469 61.825 63.200 -1.511 0.000 0.764 199 S HN 0.589 nan 8.310 nan 0.000 0.514 200 I N 0.848 121.312 120.570 -0.178 0.000 3.081 200 I HA 0.100 4.270 4.170 -0.000 0.000 0.274 200 I C 1.869 177.984 176.117 -0.005 0.000 1.178 200 I CA 0.316 61.595 61.300 -0.035 0.000 1.460 200 I CB -0.128 37.865 38.000 -0.011 0.000 1.137 200 I HN 0.217 nan 8.210 nan 0.000 0.443 201 N N 0.488 119.175 118.700 -0.022 0.000 2.454 201 N HA 0.067 4.807 4.740 -0.000 0.000 0.177 201 N C 1.844 177.367 175.510 0.021 0.000 1.049 201 N CA 0.470 53.535 53.050 0.025 0.000 0.887 201 N CB 0.228 38.741 38.487 0.043 0.000 1.095 201 N HN 0.200 nan 8.380 nan 0.000 0.446 202 R N 0.503 120.992 120.500 -0.018 0.000 2.090 202 R HA 0.215 4.554 4.340 -0.000 0.000 0.219 202 R C 1.058 177.353 176.300 -0.009 0.000 1.100 202 R CA 0.140 56.230 56.100 -0.016 0.000 0.991 202 R CB -0.972 29.312 30.300 -0.026 0.000 0.893 202 R HN 0.103 nan 8.270 nan 0.000 0.443 203 C N 1.599 120.869 119.300 -0.051 0.000 2.639 203 C HA 0.457 4.917 4.460 -0.000 0.000 0.360 203 C C 1.423 176.492 174.990 0.132 0.000 1.351 203 C CA -0.279 58.751 59.018 0.020 0.000 2.408 203 C CB 0.971 28.619 27.740 -0.153 0.000 2.517 203 C HN 0.631 nan 8.230 nan 0.000 0.696 204 T N -1.681 113.006 114.554 0.223 0.000 2.654 204 T HA 0.319 4.669 4.350 -0.000 0.000 0.289 204 T C 0.602 175.447 174.700 0.242 0.000 1.062 204 T CA -0.137 62.093 62.100 0.217 0.000 1.041 204 T CB 0.680 69.669 68.868 0.201 0.000 1.417 204 T HN 0.675 nan 8.240 nan 0.000 0.510 205 N N 0.712 119.522 118.700 0.184 0.000 2.120 205 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 205 N C 1.127 176.723 175.510 0.144 0.000 1.024 205 N CA 1.710 54.864 53.050 0.174 0.000 0.852 205 N CB -0.468 38.112 38.487 0.155 0.000 1.003 205 N HN 0.902 nan 8.380 nan 0.000 0.424 206 E N -2.078 118.145 120.200 0.038 0.000 2.548 206 E HA 0.137 4.487 4.350 -0.000 0.000 0.206 206 E C -0.837 175.570 176.600 -0.321 0.000 1.005 206 E CA -0.501 55.804 56.400 -0.158 0.000 0.951 206 E CB -0.047 29.457 29.700 -0.326 0.000 1.035 206 E HN 0.425 nan 8.360 nan 0.000 0.470 207 Y N 1.347 121.728 120.300 0.136 0.000 2.396 207 Y HA 0.398 4.948 4.550 -0.000 0.000 0.332 207 Y C -0.438 175.544 175.900 0.136 0.000 1.034 207 Y CA -1.406 56.760 58.100 0.111 0.000 1.057 207 Y CB 1.877 40.378 38.460 0.068 0.000 1.220 207 Y HN 0.065 nan 8.280 nan 0.000 0.440 208 I N 0.852 121.621 120.570 0.330 0.000 2.530 208 I HA 0.744 4.914 4.170 -0.000 0.000 0.297 208 I C -0.954 175.241 176.117 0.130 0.000 1.011 208 I CA -1.113 60.334 61.300 0.245 0.000 1.107 208 I CB 1.528 39.724 38.000 0.328 0.000 1.285 208 I HN 0.221 nan 8.210 nan 0.000 0.436 209 V N 5.732 125.674 119.914 0.048 0.000 2.924 209 V HA 0.268 4.388 4.120 -0.000 0.000 0.305 209 V C 0.269 176.351 176.094 -0.020 0.000 1.073 209 V CA -0.279 61.989 62.300 -0.054 0.000 1.098 209 V CB 1.413 33.209 31.823 -0.045 0.000 1.000 209 V HN 0.592 nan 8.190 nan 0.000 0.484 210 V N 5.461 125.188 119.914 -0.311 0.000 2.577 210 V HA 0.380 4.500 4.120 -0.000 0.000 0.303 210 V C -2.239 173.306 176.094 -0.914 0.000 1.042 210 V CA -1.602 60.370 62.300 -0.547 0.000 0.872 210 V CB 2.134 33.626 31.823 -0.552 0.000 0.998 210 V HN 0.790 nan 8.190 nan 0.000 0.423 211 P HA -0.001 nan 4.420 nan 0.000 0.268 211 P C -0.824 175.894 177.300 -0.971 0.000 1.208 211 P CA -0.060 62.185 63.100 -1.425 0.000 0.777 211 P CB 0.743 31.179 31.700 -2.107 0.000 0.875 212 W N 2.042 122.930 121.300 -0.686 0.000 2.283 212 W HA 0.261 4.921 4.660 -0.000 0.000 0.341 212 W C -1.233 175.049 176.519 -0.394 0.000 1.206 212 W CA -1.800 55.247 57.345 -0.497 0.000 1.294 212 W CB -0.811 28.392 29.460 -0.428 0.000 1.154 212 W HN 0.399 nan 8.180 nan 0.000 0.613 213 P HA -0.290 nan 4.420 nan 0.000 0.215 213 P C 1.368 178.620 177.300 -0.079 0.000 1.163 213 P CA 1.970 65.080 63.100 0.016 0.000 0.894 213 P CB 0.298 32.073 31.700 0.125 0.000 0.791 214 E N -0.239 119.936 120.200 -0.042 0.000 2.077 214 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 214 E C 1.936 178.450 176.600 -0.144 0.000 0.989 214 E CA 1.522 57.857 56.400 -0.109 0.000 0.800 214 E CB -0.604 29.065 29.700 -0.051 0.000 0.746 214 E HN 0.456 nan 8.360 nan 0.000 0.452 215 E N -0.450 119.698 120.200 -0.086 0.000 2.285 215 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 215 E C 1.937 178.454 176.600 -0.138 0.000 0.997 215 E CA 0.495 56.862 56.400 -0.054 0.000 0.845 215 E CB -0.219 29.499 29.700 0.029 0.000 0.782 215 E HN 0.204 nan 8.360 nan 0.000 0.491 216 L N 1.453 122.491 121.223 -0.309 0.000 2.156 216 L HA -0.023 4.316 4.340 -0.000 0.000 0.208 216 L C 2.282 179.002 176.870 -0.250 0.000 1.095 216 L CA 1.668 56.325 54.840 -0.305 0.000 0.770 216 L CB -0.303 41.526 42.059 -0.383 0.000 0.914 216 L HN 0.066 nan 8.230 nan 0.000 0.439 217 K N -0.692 119.313 120.400 -0.658 0.000 2.005 217 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 217 K C 2.014 178.358 176.600 -0.427 0.000 1.044 217 K CA 1.092 56.678 56.287 -1.168 0.000 0.942 217 K CB -0.101 31.629 32.500 -1.284 0.000 0.727 217 K HN 0.085 nan 8.250 nan 0.000 0.439 218 E N 0.930 120.976 120.200 -0.257 0.000 2.197 218 E HA -0.229 4.121 4.350 -0.000 0.000 0.205 218 E C -0.424 176.157 176.600 -0.032 0.000 1.029 218 E CA 1.909 58.246 56.400 -0.106 0.000 0.828 218 E CB 0.013 29.686 29.700 -0.044 0.000 0.737 218 E HN 0.352 nan 8.360 nan 0.000 0.464 219 D N -3.122 117.295 120.400 0.028 0.000 2.668 219 D HA 0.128 4.768 4.640 -0.000 0.000 0.234 219 D C -2.403 174.027 176.300 0.217 0.000 1.349 219 D CA -1.106 52.953 54.000 0.098 0.000 0.889 219 D CB 0.704 41.561 40.800 0.095 0.000 1.520 219 D HN -0.189 nan 8.370 nan 0.000 0.521 220 P HA -0.169 nan 4.420 nan 0.000 0.210 220 P C 1.566 179.067 177.300 0.334 0.000 1.185 220 P CA 1.786 65.095 63.100 0.348 0.000 0.924 220 P CB 0.090 31.987 31.700 0.327 0.000 0.786 221 T N -0.782 113.897 114.554 0.208 0.000 2.714 221 T HA -0.295 4.055 4.350 -0.000 0.000 0.268 221 T C 1.969 176.744 174.700 0.125 0.000 1.036 221 T CA 1.759 63.953 62.100 0.157 0.000 1.148 221 T CB -0.652 68.266 68.868 0.083 0.000 0.856 221 T HN -0.030 nan 8.240 nan 0.000 0.462 222 R N -1.166 119.379 120.500 0.075 0.000 2.117 222 R HA -0.124 4.216 4.340 -0.000 0.000 0.243 222 R C 1.302 177.469 176.300 -0.222 0.000 1.143 222 R CA 1.872 57.905 56.100 -0.112 0.000 0.968 222 R CB -0.372 29.809 30.300 -0.197 0.000 0.863 222 R HN 0.590 nan 8.270 nan 0.000 0.444 223 W N -0.149 121.234 121.300 0.139 0.000 3.325 223 W HA 0.352 5.011 4.660 -0.000 0.000 0.370 223 W C 0.905 177.610 176.519 0.310 0.000 1.169 223 W CA 0.309 57.774 57.345 0.200 0.000 1.874 223 W CB 0.407 29.959 29.460 0.153 0.000 1.076 223 W HN 0.334 nan 8.180 nan 0.000 0.684 224 G N 0.451 109.485 108.800 0.390 0.000 2.225 224 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.267 224 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.267 224 G C 0.145 175.384 174.900 0.564 0.000 1.024 224 G CA 0.558 45.904 45.100 0.410 0.000 0.784 224 G HN 0.521 nan 8.290 nan 0.000 0.507 225 Y N 0.330 120.850 120.300 0.366 0.000 2.555 225 Y HA 0.230 4.780 4.550 -0.000 0.000 0.259 225 Y C 2.253 178.307 175.900 0.257 0.000 1.179 225 Y CA 0.614 58.917 58.100 0.340 0.000 1.230 225 Y CB 0.309 38.972 38.460 0.338 0.000 1.146 225 Y HN 0.617 nan 8.280 nan 0.000 0.526 226 E N -0.918 119.439 120.200 0.261 0.000 2.007 226 E HA -0.231 4.118 4.350 -0.000 0.000 0.194 226 E C 0.899 177.544 176.600 0.074 0.000 0.999 226 E CA 1.733 58.218 56.400 0.143 0.000 0.811 226 E CB -0.415 29.355 29.700 0.115 0.000 0.762 226 E HN 0.290 nan 8.360 nan 0.000 0.450 227 D N 1.301 121.744 120.400 0.071 0.000 2.265 227 D HA -0.125 4.515 4.640 -0.000 0.000 0.208 227 D C 0.484 176.816 176.300 0.053 0.000 0.977 227 D CA 0.731 54.764 54.000 0.054 0.000 0.871 227 D CB -0.867 39.955 40.800 0.036 0.000 0.925 227 D HN 0.161 nan 8.370 nan 0.000 0.485 228 N N 0.333 119.029 118.700 -0.007 0.000 2.232 228 N HA -0.140 4.600 4.740 -0.000 0.000 0.251 228 N C 0.485 176.072 175.510 0.128 0.000 1.242 228 N CA 0.365 53.355 53.050 -0.100 0.000 0.837 228 N CB 0.431 38.552 38.487 -0.610 0.000 1.079 228 N HN -0.129 nan 8.380 nan 0.000 0.461 229 L N 1.835 123.114 121.223 0.093 0.000 2.840 229 L HA 0.073 4.412 4.340 -0.000 0.000 0.249 229 L C 2.098 178.873 176.870 -0.158 0.000 1.119 229 L CA 0.686 55.578 54.840 0.087 0.000 0.930 229 L CB -1.562 40.505 42.059 0.013 0.000 1.295 229 L HN 0.854 nan 8.230 nan 0.000 0.534 230 T N -2.342 112.156 114.554 -0.093 0.000 2.946 230 T HA -0.203 4.147 4.350 -0.000 0.000 0.271 230 T C 1.683 176.280 174.700 -0.171 0.000 1.104 230 T CA 0.758 62.787 62.100 -0.119 0.000 1.114 230 T CB -0.612 68.244 68.868 -0.020 0.000 0.867 230 T HN 0.581 nan 8.240 nan 0.000 0.513 231 W N 1.739 122.907 121.300 -0.220 0.000 2.468 231 W HA 0.007 4.667 4.660 -0.000 0.000 0.262 231 W C 0.900 177.285 176.519 -0.223 0.000 1.241 231 W CA 0.396 57.513 57.345 -0.380 0.000 1.232 231 W CB -0.727 28.341 29.460 -0.653 0.000 1.124 231 W HN 0.357 nan 8.180 nan 0.000 0.597 232 Q N 1.141 120.180 119.800 -1.268 0.000 2.466 232 Q HA -0.083 4.257 4.340 -0.000 0.000 0.210 232 Q C 1.614 177.306 176.000 -0.514 0.000 0.961 232 Q CA 1.404 56.496 55.803 -1.184 0.000 0.953 232 Q CB 0.082 28.171 28.738 -1.082 0.000 1.011 232 Q HN 0.686 nan 8.270 nan 0.000 0.516 233 Q N -1.558 118.042 119.800 -0.333 0.000 2.166 233 Q HA -0.057 4.283 4.340 -0.000 0.000 0.161 233 Q C 0.845 176.791 176.000 -0.090 0.000 0.624 233 Q CA 0.407 56.106 55.803 -0.174 0.000 0.876 233 Q CB -0.416 28.232 28.738 -0.150 0.000 1.140 233 Q HN 0.132 nan 8.270 nan 0.000 0.347 234 D N 1.836 122.199 120.400 -0.062 0.000 2.371 234 D HA -0.104 4.536 4.640 -0.000 0.000 0.221 234 D C -0.217 176.118 176.300 0.058 0.000 0.986 234 D CA 1.093 55.097 54.000 0.006 0.000 0.899 234 D CB -0.321 40.511 40.800 0.053 0.000 0.902 234 D HN 0.411 nan 8.370 nan 0.000 0.530 235 D N -0.646 119.772 120.400 0.029 0.000 2.904 235 D HA -0.293 4.346 4.640 -0.000 0.000 0.231 235 D C -0.624 175.838 176.300 0.270 0.000 1.185 235 D CA 0.436 54.509 54.000 0.122 0.000 0.783 235 D CB -1.720 39.195 40.800 0.192 0.000 0.961 235 D HN 0.248 nan 8.370 nan 0.000 0.409 236 F N -1.821 118.295 119.950 0.275 0.000 3.069 236 F HA -0.218 4.309 4.527 -0.000 0.000 0.285 236 F C 1.733 177.566 175.800 0.054 0.000 0.827 236 F CA 0.900 58.995 58.000 0.159 0.000 1.108 236 F CB -1.662 37.388 39.000 0.082 0.000 1.252 236 F HN 0.406 nan 8.300 nan 0.000 0.483 237 G N 0.351 109.298 108.800 0.245 0.000 3.458 237 G HA2 0.315 4.275 3.960 -0.000 0.000 0.256 237 G HA3 0.315 4.275 3.960 -0.000 0.000 0.256 237 G C 0.975 175.976 174.900 0.169 0.000 0.938 237 G CA -0.077 45.200 45.100 0.295 0.000 1.890 237 G HN 0.315 nan 8.290 nan 0.000 0.639 238 L N 2.251 123.448 121.223 -0.044 0.000 2.027 238 L HA -0.024 4.316 4.340 -0.000 0.000 0.206 238 L C 2.816 179.565 176.870 -0.201 0.000 1.074 238 L CA 1.661 56.405 54.840 -0.160 0.000 0.745 238 L CB -0.377 41.395 42.059 -0.477 0.000 0.898 238 L HN 0.577 nan 8.230 nan 0.000 0.433 239 I N -3.555 116.818 120.570 -0.330 0.000 2.502 239 I HA -0.350 3.820 4.170 -0.000 0.000 0.258 239 I C 2.081 178.002 176.117 -0.326 0.000 1.172 239 I CA 1.685 62.743 61.300 -0.404 0.000 1.430 239 I CB -1.041 36.642 38.000 -0.528 0.000 1.086 239 I HN 0.240 nan 8.210 nan 0.000 0.440 240 Y N 1.478 121.741 120.300 -0.062 0.000 2.243 240 Y HA 0.013 4.563 4.550 -0.000 0.000 0.293 240 Y C 2.881 178.781 175.900 0.000 0.000 1.124 240 Y CA 0.958 59.049 58.100 -0.015 0.000 1.159 240 Y CB -0.209 38.257 38.460 0.009 0.000 1.008 240 Y HN -0.040 nan 8.280 nan 0.000 0.527 241 R N -0.141 120.449 120.500 0.150 0.000 2.120 241 R HA -0.110 4.229 4.340 -0.000 0.000 0.234 241 R C 1.731 178.080 176.300 0.082 0.000 1.123 241 R CA 1.635 57.802 56.100 0.112 0.000 0.975 241 R CB -0.443 29.922 30.300 0.108 0.000 0.866 241 R HN 0.339 nan 8.270 nan 0.000 0.446 242 V N -1.970 117.966 119.914 0.036 0.000 3.596 242 V HA 0.224 4.343 4.120 -0.000 0.000 0.289 242 V C -0.011 176.105 176.094 0.036 0.000 1.336 242 V CA -0.349 61.978 62.300 0.044 0.000 1.137 242 V CB -0.506 31.333 31.823 0.027 0.000 0.966 242 V HN 0.197 nan 8.190 nan 0.000 0.428 243 K N 0.316 120.736 120.400 0.034 0.000 3.150 243 K HA -0.159 4.161 4.320 -0.000 0.000 0.267 243 K C 0.395 176.994 176.600 -0.003 0.000 1.028 243 K CA 0.599 56.910 56.287 0.040 0.000 0.753 243 K CB -1.894 30.648 32.500 0.071 0.000 1.288 243 K HN 0.945 nan 8.250 nan 0.000 0.473 244 A N 1.782 124.552 122.820 -0.083 0.000 2.354 244 A HA 0.373 4.693 4.320 -0.000 0.000 0.281 244 A C 0.811 178.319 177.584 -0.128 0.000 1.174 244 A CA 0.061 52.019 52.037 -0.132 0.000 0.828 244 A CB -0.013 18.829 19.000 -0.263 0.000 1.099 244 A HN 0.579 nan 8.150 nan 0.000 0.516 245 N N 0.429 119.100 118.700 -0.048 0.000 2.118 245 N HA 0.101 4.841 4.740 -0.000 0.000 0.226 245 N C -0.357 175.240 175.510 0.146 0.000 1.305 245 N CA 0.050 53.114 53.050 0.022 0.000 0.890 245 N CB 0.546 39.086 38.487 0.089 0.000 1.118 245 N HN 0.305 nan 8.380 nan 0.000 0.511 246 T N 1.059 115.637 114.554 0.040 0.000 2.859 246 T HA 0.538 4.887 4.350 -0.000 0.000 0.281 246 T C -0.301 174.377 174.700 -0.038 0.000 1.005 246 T CA -0.420 61.709 62.100 0.048 0.000 1.025 246 T CB 1.626 70.438 68.868 -0.094 0.000 0.977 246 T HN 0.047 nan 8.240 nan 0.000 0.458 247 I N 2.068 122.687 120.570 0.082 0.000 2.530 247 I HA 0.529 4.699 4.170 -0.000 0.000 0.297 247 I C 0.062 176.141 176.117 -0.062 0.000 1.011 247 I CA -0.952 60.353 61.300 0.009 0.000 1.107 247 I CB 2.151 40.268 38.000 0.194 0.000 1.285 247 I HN 0.332 nan 8.210 nan 0.000 0.436 248 R N 4.917 125.325 120.500 -0.153 0.000 2.534 248 R HA 0.521 4.861 4.340 -0.000 0.000 0.301 248 R C -1.693 174.543 176.300 -0.106 0.000 0.961 248 R CA -0.538 55.498 56.100 -0.108 0.000 0.871 248 R CB 1.268 31.470 30.300 -0.163 0.000 1.170 248 R HN 0.309 nan 8.270 nan 0.000 0.446 249 F N 2.910 122.722 119.950 -0.230 0.000 2.404 249 F HA 0.346 4.873 4.527 -0.000 0.000 0.345 249 F C 0.423 176.130 175.800 -0.155 0.000 1.110 249 F CA -0.161 57.721 58.000 -0.197 0.000 1.130 249 F CB 1.373 40.199 39.000 -0.292 0.000 1.129 249 F HN 0.286 nan 8.300 nan 0.000 0.500 250 K N 2.995 123.386 120.400 -0.014 0.000 2.604 250 K HA 0.793 5.113 4.320 -0.000 0.000 0.247 250 K C -1.546 174.973 176.600 -0.135 0.000 0.956 250 K CA -0.317 55.910 56.287 -0.101 0.000 0.896 250 K CB 0.946 33.401 32.500 -0.075 0.000 1.131 250 K HN 0.755 nan 8.250 nan 0.000 0.440 251 A N 3.381 126.060 122.820 -0.236 0.000 2.556 251 A HA 0.674 4.994 4.320 -0.000 0.000 0.294 251 A C -1.986 175.378 177.584 -0.368 0.000 1.091 251 A CA -0.661 51.278 52.037 -0.163 0.000 0.704 251 A CB 0.881 19.891 19.000 0.016 0.000 1.300 251 A HN 0.595 nan 8.150 nan 0.000 0.406 252 Y N 0.064 120.383 120.300 0.032 0.000 2.376 252 Y HA 0.539 5.089 4.550 -0.000 0.000 0.340 252 Y C -0.185 175.709 175.900 -0.011 0.000 0.965 252 Y CA -0.454 57.654 58.100 0.014 0.000 1.078 252 Y CB 2.016 40.488 38.460 0.020 0.000 1.193 252 Y HN 0.518 nan 8.280 nan 0.000 0.452 253 L N 4.630 125.894 121.223 0.068 0.000 2.259 253 L HA 0.332 4.672 4.340 -0.000 0.000 0.288 253 L C -0.914 175.947 176.870 -0.015 0.000 1.051 253 L CA -0.424 54.358 54.840 -0.096 0.000 0.824 253 L CB 0.511 42.285 42.059 -0.475 0.000 1.206 253 L HN 0.610 nan 8.230 nan 0.000 0.429 254 D N 1.582 122.056 120.400 0.124 0.000 2.274 254 D HA 0.170 4.810 4.640 -0.000 0.000 0.239 254 D C 0.987 177.373 176.300 0.143 0.000 1.104 254 D CA -0.097 53.989 54.000 0.142 0.000 0.840 254 D CB 1.972 42.937 40.800 0.274 0.000 1.100 254 D HN 0.376 nan 8.370 nan 0.000 0.477 255 S N 1.097 116.817 115.700 0.034 0.000 2.359 255 S HA -0.179 4.291 4.470 -0.000 0.000 0.224 255 S C 2.342 176.931 174.600 -0.019 0.000 1.035 255 S CA 1.350 59.584 58.200 0.057 0.000 1.018 255 S CB -0.387 62.817 63.200 0.007 0.000 0.876 255 S HN 0.591 nan 8.310 nan 0.000 0.448 256 V N -0.691 119.104 119.914 -0.198 0.000 2.418 256 V HA -0.284 3.836 4.120 -0.000 0.000 0.258 256 V C 1.616 177.368 176.094 -0.570 0.000 1.088 256 V CA 1.808 63.858 62.300 -0.416 0.000 1.091 256 V CB -1.590 29.854 31.823 -0.633 0.000 0.669 256 V HN 0.568 nan 8.190 nan 0.000 0.461 257 Y N -0.755 119.310 120.300 -0.392 0.000 2.466 257 Y HA 0.511 5.060 4.550 -0.000 0.000 0.272 257 Y C 0.883 176.203 175.900 -0.967 0.000 1.169 257 Y CA -0.461 57.148 58.100 -0.819 0.000 1.285 257 Y CB -0.048 37.525 38.460 -1.479 0.000 1.078 257 Y HN 0.323 nan 8.280 nan 0.000 0.523 258 F N 0.189 120.160 119.950 0.036 0.000 2.576 258 F HA 0.312 4.839 4.527 -0.000 0.000 0.365 258 F C -1.717 174.122 175.800 0.065 0.000 1.506 258 F CA -2.202 55.866 58.000 0.112 0.000 1.113 258 F CB 0.641 39.779 39.000 0.230 0.000 1.293 258 F HN -0.154 nan 8.300 nan 0.000 0.540 259 P HA -0.319 nan 4.420 nan 0.000 0.219 259 P C 1.478 178.840 177.300 0.103 0.000 1.158 259 P CA 2.290 65.434 63.100 0.073 0.000 0.895 259 P CB 0.220 31.938 31.700 0.031 0.000 0.792 260 E N 1.553 121.829 120.200 0.127 0.000 2.026 260 E HA -0.248 4.102 4.350 -0.000 0.000 0.206 260 E C 2.126 178.796 176.600 0.116 0.000 1.028 260 E CA 2.129 58.596 56.400 0.111 0.000 0.845 260 E CB -1.766 28.007 29.700 0.121 0.000 0.772 260 E HN 0.245 nan 8.360 nan 0.000 0.462 261 A N 1.779 124.698 122.820 0.165 0.000 2.194 261 A HA 0.108 4.428 4.320 -0.000 0.000 0.220 261 A C 1.413 179.074 177.584 0.128 0.000 1.162 261 A CA 1.510 53.641 52.037 0.157 0.000 0.674 261 A CB -0.457 18.682 19.000 0.231 0.000 0.789 261 A HN 0.562 nan 8.150 nan 0.000 0.470 262 A N -0.921 121.967 122.820 0.112 0.000 2.393 262 A HA 0.771 5.091 4.320 -0.000 0.000 0.306 262 A C -0.718 176.898 177.584 0.052 0.000 1.050 262 A CA -0.462 51.622 52.037 0.077 0.000 0.724 262 A CB 1.129 20.172 19.000 0.071 0.000 1.248 262 A HN 0.394 nan 8.150 nan 0.000 0.424 263 L N 1.354 122.601 121.223 0.040 0.000 2.838 263 L HA 0.373 4.712 4.340 -0.000 0.000 0.266 263 L C -1.987 174.896 176.870 0.021 0.000 1.040 263 L CA -1.715 53.141 54.840 0.026 0.000 0.906 263 L CB 2.216 44.290 42.059 0.026 0.000 1.501 263 L HN 0.437 nan 8.230 nan 0.000 0.407 264 P HA -0.159 nan 4.420 nan 0.000 0.219 264 P C 0.309 177.617 177.300 0.013 0.000 1.147 264 P CA 1.283 64.390 63.100 0.011 0.000 0.821 264 P CB 0.152 31.857 31.700 0.008 0.000 0.771 265 G N -0.642 108.167 108.800 0.016 0.000 3.582 265 G HA2 0.212 4.172 3.960 -0.000 0.000 0.302 265 G HA3 0.212 4.172 3.960 -0.000 0.000 0.302 265 G C -0.543 174.368 174.900 0.018 0.000 1.418 265 G CA -0.556 44.552 45.100 0.014 0.000 0.718 265 G HN 0.330 nan 8.290 nan 0.000 0.479 266 N N -0.563 118.153 118.700 0.026 0.000 2.566 266 N HA 0.462 5.202 4.740 -0.000 0.000 0.299 266 N C 0.895 176.420 175.510 0.025 0.000 1.277 266 N CA -1.002 52.067 53.050 0.032 0.000 0.965 266 N CB 1.234 39.752 38.487 0.052 0.000 1.142 266 N HN -0.008 nan 8.380 nan 0.000 0.596 267 K N -1.185 119.231 120.400 0.027 0.000 2.354 267 K HA 0.267 4.587 4.320 -0.000 0.000 0.194 267 K C 1.077 177.686 176.600 0.016 0.000 1.038 267 K CA 0.411 56.702 56.287 0.007 0.000 1.052 267 K CB 0.150 32.645 32.500 -0.008 0.000 0.861 267 K HN 0.854 nan 8.250 nan 0.000 0.535 268 G N 2.230 111.073 108.800 0.072 0.000 2.508 268 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.220 268 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.220 268 G C -0.884 174.160 174.900 0.240 0.000 1.287 268 G CA -0.291 44.891 45.100 0.137 0.000 0.916 268 G HN 0.448 nan 8.290 nan 0.000 0.574 269 F N -1.215 118.747 119.950 0.020 0.000 2.615 269 F HA 0.850 5.376 4.527 -0.000 0.000 0.312 269 F C 0.260 176.079 175.800 0.031 0.000 1.119 269 F CA -1.104 56.921 58.000 0.042 0.000 0.979 269 F CB 1.466 40.574 39.000 0.180 0.000 1.266 269 F HN 0.490 nan 8.300 nan 0.000 0.444 270 R N 1.360 121.782 120.500 -0.130 0.000 2.509 270 R HA 0.294 4.634 4.340 -0.000 0.000 0.297 270 R C -0.659 175.737 176.300 0.161 0.000 0.951 270 R CA -0.197 55.846 56.100 -0.095 0.000 1.103 270 R CB 0.933 31.072 30.300 -0.269 0.000 1.283 270 R HN 0.692 nan 8.270 nan 0.000 0.534 271 Q N 0.707 120.623 119.800 0.194 0.000 2.356 271 Q HA 0.481 4.821 4.340 -0.000 0.000 0.270 271 Q C -1.090 175.092 176.000 0.304 0.000 1.058 271 Q CA -0.770 55.178 55.803 0.240 0.000 0.802 271 Q CB 2.895 31.727 28.738 0.156 0.000 1.303 271 Q HN -0.061 nan 8.270 nan 0.000 0.444 272 I N 1.603 122.325 120.570 0.253 0.000 2.647 272 I HA 0.538 4.708 4.170 -0.000 0.000 0.295 272 I C -0.239 176.001 176.117 0.206 0.000 1.078 272 I CA -0.349 61.115 61.300 0.273 0.000 1.048 272 I CB 1.962 40.156 38.000 0.323 0.000 1.239 272 I HN 0.838 nan 8.210 nan 0.000 0.421 273 S N 5.787 121.605 115.700 0.197 0.000 2.643 273 S HA 0.743 5.213 4.470 -0.000 0.000 0.270 273 S C -1.233 173.506 174.600 0.230 0.000 1.166 273 S CA -0.799 57.534 58.200 0.221 0.000 0.815 273 S CB 2.264 65.512 63.200 0.080 0.000 1.139 273 S HN 0.374 nan 8.310 nan 0.000 0.472 274 I N 1.296 122.037 120.570 0.285 0.000 2.447 274 I HA 0.448 4.617 4.170 -0.000 0.000 0.287 274 I C -1.214 175.047 176.117 0.240 0.000 1.023 274 I CA -0.681 60.767 61.300 0.246 0.000 1.083 274 I CB 1.652 39.816 38.000 0.272 0.000 1.245 274 I HN 0.588 nan 8.210 nan 0.000 0.434 275 I N 5.296 126.000 120.570 0.224 0.000 2.378 275 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 275 I C 0.339 176.618 176.117 0.271 0.000 0.992 275 I CA -0.477 60.961 61.300 0.231 0.000 1.154 275 I CB 2.184 40.294 38.000 0.185 0.000 1.315 275 I HN 0.538 nan 8.210 nan 0.000 0.448 276 T N 2.273 116.970 114.554 0.238 0.000 2.767 276 T HA 0.325 4.675 4.350 -0.000 0.000 0.284 276 T C 0.311 175.122 174.700 0.185 0.000 0.973 276 T CA -0.565 61.661 62.100 0.210 0.000 0.996 276 T CB 0.861 69.826 68.868 0.162 0.000 0.927 276 T HN 0.699 nan 8.240 nan 0.000 0.456 277 N N 1.659 120.478 118.700 0.198 0.000 2.758 277 N HA -0.093 4.647 4.740 -0.000 0.000 0.248 277 N C -2.428 173.155 175.510 0.122 0.000 1.076 277 N CA 0.383 53.526 53.050 0.154 0.000 0.696 277 N CB -1.038 37.509 38.487 0.100 0.000 0.979 277 N HN 0.610 nan 8.380 nan 0.000 0.550 278 P HA 0.215 nan 4.420 nan 0.000 0.274 278 P C 0.314 177.590 177.300 -0.041 0.000 1.260 278 P CA -0.192 62.937 63.100 0.047 0.000 0.793 278 P CB 0.845 32.549 31.700 0.005 0.000 1.048 279 L N -0.945 120.232 121.223 -0.077 0.000 2.303 279 L HA 0.530 4.870 4.340 -0.000 0.000 0.266 279 L C 0.770 177.520 176.870 -0.200 0.000 1.011 279 L CA -1.135 53.640 54.840 -0.108 0.000 0.818 279 L CB 1.147 43.166 42.059 -0.067 0.000 1.326 279 L HN 0.315 nan 8.230 nan 0.000 0.435 280 E N 0.452 120.534 120.200 -0.196 0.000 2.342 280 E HA 0.464 4.813 4.350 -0.000 0.000 0.257 280 E C -0.253 176.267 176.600 -0.133 0.000 1.150 280 E CA -0.709 55.553 56.400 -0.230 0.000 0.926 280 E CB 1.078 30.704 29.700 -0.123 0.000 1.074 280 E HN 0.676 nan 8.360 nan 0.000 0.449 281 A N 1.606 124.363 122.820 -0.105 0.000 2.483 281 A HA 0.085 4.405 4.320 -0.000 0.000 0.238 281 A C -0.164 177.388 177.584 -0.053 0.000 1.070 281 A CA 0.347 52.339 52.037 -0.075 0.000 0.770 281 A CB 0.213 19.182 19.000 -0.052 0.000 1.008 281 A HN 0.420 nan 8.150 nan 0.000 0.497 282 K N 0.962 121.328 120.400 -0.057 0.000 2.208 282 K HA 0.562 4.882 4.320 -0.000 0.000 0.247 282 K C 0.943 177.513 176.600 -0.050 0.000 0.953 282 K CA -0.130 56.136 56.287 -0.034 0.000 0.837 282 K CB 1.920 34.403 32.500 -0.028 0.000 1.131 282 K HN 0.659 nan 8.250 nan 0.000 0.431 283 A N 1.561 124.381 122.820 0.001 0.000 1.929 283 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 283 A C -0.006 177.401 177.584 -0.295 0.000 1.176 283 A CA 1.346 53.376 52.037 -0.012 0.000 0.628 283 A CB -0.295 18.832 19.000 0.212 0.000 0.816 283 A HN 0.729 nan 8.150 nan 0.000 0.444 284 H N -3.761 115.299 119.070 -0.017 0.000 3.046 284 H HA 0.370 4.926 4.556 -0.000 0.000 0.363 284 H C -2.311 173.004 175.328 -0.021 0.000 1.203 284 H CA -1.482 54.556 56.048 -0.018 0.000 1.169 284 H CB 1.125 30.878 29.762 -0.014 0.000 1.851 284 H HN -0.169 nan 8.280 nan 0.000 0.546 285 P HA -0.222 nan 4.420 nan 0.000 0.218 285 P C 0.866 178.181 177.300 0.025 0.000 1.147 285 P CA 1.686 64.798 63.100 0.020 0.000 0.827 285 P CB 0.344 32.050 31.700 0.010 0.000 0.778 286 N N -1.697 117.031 118.700 0.046 0.000 2.373 286 N HA -0.033 4.707 4.740 -0.000 0.000 0.181 286 N C -0.376 175.148 175.510 0.023 0.000 1.082 286 N CA 0.023 53.088 53.050 0.025 0.000 0.885 286 N CB -0.334 38.164 38.487 0.018 0.000 0.977 286 N HN -0.094 nan 8.380 nan 0.000 0.462 287 D N 2.548 122.972 120.400 0.040 0.000 2.533 287 D HA -0.007 4.633 4.640 -0.000 0.000 0.236 287 D C -2.124 174.185 176.300 0.015 0.000 1.137 287 D CA -0.682 53.337 54.000 0.032 0.000 0.867 287 D CB 0.299 41.127 40.800 0.048 0.000 1.170 287 D HN 0.318 nan 8.370 nan 0.000 0.474 288 P HA -0.107 nan 4.420 nan 0.000 0.266 288 P C -0.228 177.074 177.300 0.003 0.000 1.186 288 P CA -0.131 62.973 63.100 0.006 0.000 0.767 288 P CB 0.553 32.257 31.700 0.006 0.000 0.820 289 N N 1.155 119.856 118.700 0.000 0.000 2.475 289 N HA 0.118 4.858 4.740 -0.000 0.000 0.267 289 N C -0.384 175.126 175.510 -0.001 0.000 1.169 289 N CA -0.086 52.961 53.050 -0.004 0.000 0.947 289 N CB 0.275 38.759 38.487 -0.005 0.000 1.061 289 N HN 0.128 nan 8.380 nan 0.000 0.466 290 V N 2.901 122.811 119.914 -0.006 0.000 2.270 290 V HA 0.061 4.181 4.120 -0.000 0.000 0.263 290 V C 0.526 176.621 176.094 0.002 0.000 1.066 290 V CA -0.973 61.329 62.300 0.003 0.000 0.857 290 V CB 0.165 31.992 31.823 0.005 0.000 1.099 290 V HN 0.534 nan 8.190 nan 0.000 0.476 291 K N 4.648 125.059 120.400 0.018 0.000 2.437 291 K HA 0.163 4.483 4.320 -0.000 0.000 0.277 291 K C 0.344 176.981 176.600 0.062 0.000 1.073 291 K CA 0.590 56.898 56.287 0.035 0.000 1.105 291 K CB 0.247 32.776 32.500 0.048 0.000 0.881 291 K HN 0.707 nan 8.250 nan 0.000 0.475 292 A N 5.132 127.976 122.820 0.040 0.000 2.444 292 A HA 0.123 4.443 4.320 -0.000 0.000 0.273 292 A C 0.127 177.922 177.584 0.351 0.000 1.136 292 A CA -0.171 51.924 52.037 0.097 0.000 0.799 292 A CB -0.075 18.742 19.000 -0.304 0.000 1.081 292 A HN 0.956 nan 8.150 nan 0.000 0.509 293 E N 1.911 122.330 120.200 0.366 0.000 2.514 293 E HA 0.026 4.375 4.350 -0.000 0.000 0.215 293 E C 0.002 176.781 176.600 0.299 0.000 0.946 293 E CA -0.174 56.421 56.400 0.325 0.000 1.038 293 E CB 0.328 30.121 29.700 0.154 0.000 1.069 293 E HN 0.706 nan 8.360 nan 0.000 0.503 294 K N 1.228 121.784 120.400 0.260 0.000 2.402 294 K HA -0.041 4.278 4.320 -0.000 0.000 0.265 294 K C 0.071 176.709 176.600 0.063 0.000 0.978 294 K CA 0.393 56.651 56.287 -0.048 0.000 0.913 294 K CB 0.301 32.471 32.500 -0.551 0.000 0.954 294 K HN -0.078 nan 8.250 nan 0.000 0.511 295 D N -0.753 119.606 120.400 -0.068 0.000 2.355 295 D HA 0.018 4.658 4.640 -0.000 0.000 0.218 295 D C -0.661 175.749 176.300 0.182 0.000 1.004 295 D CA 0.923 54.938 54.000 0.024 0.000 0.880 295 D CB -0.020 40.768 40.800 -0.021 0.000 0.911 295 D HN 0.410 nan 8.370 nan 0.000 0.528 296 Y N -2.212 118.063 120.300 -0.042 0.000 2.583 296 Y HA 0.493 5.043 4.550 -0.000 0.000 0.330 296 Y C -2.268 173.531 175.900 -0.168 0.000 1.185 296 Y CA -1.603 56.529 58.100 0.052 0.000 1.107 296 Y CB 0.170 38.575 38.460 -0.091 0.000 1.344 296 Y HN -0.242 nan 8.280 nan 0.000 0.463 297 Y N 1.485 122.013 120.300 0.380 0.000 2.562 297 Y HA 0.437 4.987 4.550 -0.000 0.000 0.345 297 Y C -0.989 175.119 175.900 0.346 0.000 1.045 297 Y CA -1.086 57.115 58.100 0.168 0.000 1.028 297 Y CB 2.167 40.608 38.460 -0.033 0.000 1.297 297 Y HN 0.828 nan 8.280 nan 0.000 0.463 298 D N 2.404 123.063 120.400 0.431 0.000 2.198 298 D HA 0.336 4.976 4.640 -0.000 0.000 0.245 298 D C -1.975 174.445 176.300 0.201 0.000 1.079 298 D CA -2.105 52.100 54.000 0.341 0.000 0.854 298 D CB 1.802 42.758 40.800 0.259 0.000 1.148 298 D HN 0.132 nan 8.370 nan 0.000 0.456 299 P HA -0.222 nan 4.420 nan 0.000 0.218 299 P C 0.448 177.802 177.300 0.090 0.000 1.152 299 P CA 1.377 64.498 63.100 0.035 0.000 0.857 299 P CB 0.122 31.796 31.700 -0.044 0.000 0.787 300 E N -0.743 119.502 120.200 0.074 0.000 2.153 300 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 300 E C 1.236 177.858 176.600 0.036 0.000 0.988 300 E CA 0.910 57.341 56.400 0.051 0.000 0.811 300 E CB -0.592 29.135 29.700 0.045 0.000 0.746 300 E HN 0.383 nan 8.360 nan 0.000 0.466 301 D N 0.371 120.807 120.400 0.061 0.000 2.363 301 D HA 0.029 4.669 4.640 -0.000 0.000 0.226 301 D C 0.299 176.547 176.300 -0.087 0.000 1.020 301 D CA 0.589 54.617 54.000 0.046 0.000 0.892 301 D CB 0.273 41.182 40.800 0.182 0.000 0.900 301 D HN 0.139 nan 8.370 nan 0.000 0.531 302 L N 0.788 121.951 121.223 -0.101 0.000 2.334 302 L HA 0.370 4.709 4.340 -0.000 0.000 0.276 302 L C 0.315 177.138 176.870 -0.078 0.000 1.014 302 L CA -0.812 53.923 54.840 -0.175 0.000 0.815 302 L CB 2.376 44.351 42.059 -0.140 0.000 1.268 302 L HN -0.150 nan 8.230 nan 0.000 0.428 303 M N 4.033 123.547 119.600 -0.143 0.000 2.268 303 M HA 0.160 4.640 4.480 -0.000 0.000 0.349 303 M C 0.315 176.359 176.300 -0.426 0.000 1.485 303 M CA -0.056 55.124 55.300 -0.201 0.000 1.094 303 M CB 0.382 32.884 32.600 -0.163 0.000 1.843 303 M HN 0.552 nan 8.290 nan 0.000 0.460 304 R N 3.944 124.091 120.500 -0.588 0.000 2.640 304 R HA -0.075 4.265 4.340 -0.000 0.000 0.270 304 R C -0.001 175.463 176.300 -1.393 0.000 1.024 304 R CA 0.783 56.082 56.100 -1.335 0.000 1.085 304 R CB 0.166 29.931 30.300 -0.891 0.000 0.963 304 R HN 0.995 nan 8.270 nan 0.000 0.426 305 H N -1.123 116.758 119.070 -1.981 0.000 3.395 305 H HA -0.184 4.372 4.556 -0.000 0.000 0.222 305 H C -0.118 174.957 175.328 -0.421 0.000 1.099 305 H CA 1.095 56.568 56.048 -0.958 0.000 1.182 305 H CB -1.927 27.521 29.762 -0.523 0.000 1.188 305 H HN 0.658 nan 8.280 nan 0.000 0.317 306 S N 0.130 115.634 115.700 -0.326 0.000 2.601 306 S HA 0.581 5.051 4.470 -0.000 0.000 0.271 306 S C 1.172 175.851 174.600 0.132 0.000 1.305 306 S CA 0.507 58.673 58.200 -0.056 0.000 1.022 306 S CB 2.813 65.964 63.200 -0.082 0.000 0.940 306 S HN 1.310 nan 8.310 nan 0.000 0.525 307 G N 1.045 109.911 108.800 0.110 0.000 2.698 307 G HA2 0.025 3.985 3.960 -0.000 0.000 0.225 307 G HA3 0.025 3.985 3.960 -0.000 0.000 0.225 307 G C -1.443 173.559 174.900 0.170 0.000 1.345 307 G CA -0.565 44.628 45.100 0.156 0.000 0.871 307 G HN 0.862 nan 8.290 nan 0.000 0.540 308 E N -0.390 119.919 120.200 0.181 0.000 2.241 308 E HA 0.414 4.764 4.350 -0.000 0.000 0.263 308 E C -0.184 176.534 176.600 0.197 0.000 0.882 308 E CA -0.769 55.733 56.400 0.170 0.000 0.769 308 E CB 1.671 31.450 29.700 0.131 0.000 1.185 308 E HN 0.630 nan 8.360 nan 0.000 0.415 309 M N 5.126 124.850 119.600 0.206 0.000 2.264 309 M HA 0.195 4.674 4.480 -0.000 0.000 0.340 309 M C 0.897 177.294 176.300 0.162 0.000 1.420 309 M CA 0.023 55.442 55.300 0.198 0.000 1.254 309 M CB -0.102 32.621 32.600 0.205 0.000 1.575 309 M HN 0.582 nan 8.290 nan 0.000 0.452 310 I N 2.905 123.586 120.570 0.184 0.000 3.883 310 I HA 0.249 4.418 4.170 -0.000 0.000 0.326 310 I C -0.659 175.550 176.117 0.154 0.000 1.283 310 I CA -0.209 61.173 61.300 0.137 0.000 1.161 310 I CB 0.026 38.112 38.000 0.143 0.000 1.012 310 I HN 0.624 nan 8.210 nan 0.000 0.421 311 Y N 1.616 121.945 120.300 0.048 0.000 2.474 311 Y HA 0.679 5.229 4.550 -0.000 0.000 0.326 311 Y C -1.682 174.258 175.900 0.067 0.000 1.160 311 Y CA -1.318 56.806 58.100 0.041 0.000 1.056 311 Y CB 1.567 40.096 38.460 0.116 0.000 1.330 311 Y HN -0.033 nan 8.280 nan 0.000 0.447 312 M N 4.562 123.861 119.600 -0.500 0.000 2.593 312 M HA 0.539 5.019 4.480 -0.000 0.000 0.290 312 M C -1.598 174.363 176.300 -0.565 0.000 1.244 312 M CA -0.776 54.331 55.300 -0.322 0.000 0.857 312 M CB 2.933 35.455 32.600 -0.130 0.000 1.738 312 M HN 0.721 nan 8.290 nan 0.000 0.461 313 E N 1.560 121.616 120.200 -0.240 0.000 2.422 313 E HA 0.349 4.699 4.350 -0.000 0.000 0.289 313 E C -2.059 174.541 176.600 0.001 0.000 0.985 313 E CA -0.586 55.709 56.400 -0.175 0.000 0.812 313 E CB 1.918 31.555 29.700 -0.103 0.000 1.226 313 E HN 0.763 nan 8.360 nan 0.000 0.419 314 N N 3.242 121.916 118.700 -0.043 0.000 2.269 314 N HA 0.517 5.257 4.740 -0.000 0.000 0.304 314 N C -0.843 174.664 175.510 -0.006 0.000 1.072 314 N CA -0.607 52.498 53.050 0.091 0.000 0.802 314 N CB 1.888 40.291 38.487 -0.140 0.000 1.348 314 N HN 0.541 nan 8.380 nan 0.000 0.484 315 R N -0.119 120.501 120.500 0.199 0.000 2.795 315 R HA 0.619 4.959 4.340 -0.000 0.000 0.268 315 R C -3.336 173.178 176.300 0.357 0.000 1.041 315 R CA -1.593 54.578 56.100 0.118 0.000 0.927 315 R CB 0.233 30.553 30.300 0.034 0.000 1.235 315 R HN 0.164 nan 8.270 nan 0.000 0.463 316 P HA 0.142 nan 4.420 nan 0.000 0.271 316 P C -2.340 175.032 177.300 0.120 0.000 1.233 316 P CA -0.845 62.477 63.100 0.370 0.000 0.789 316 P CB -0.036 31.839 31.700 0.292 0.000 0.951 317 P HA 0.014 nan 4.420 nan 0.000 0.266 317 P C -0.654 176.550 177.300 -0.159 0.000 1.193 317 P CA 0.931 63.959 63.100 -0.120 0.000 0.770 317 P CB 0.283 31.923 31.700 -0.101 0.000 0.836 318 I N 4.437 124.842 120.570 -0.276 0.000 2.448 318 I HA 0.178 4.348 4.170 -0.000 0.000 0.281 318 I C 0.587 176.726 176.117 0.036 0.000 1.027 318 I CA -1.405 59.788 61.300 -0.179 0.000 1.111 318 I CB 1.142 38.910 38.000 -0.386 0.000 1.236 318 I HN 0.254 nan 8.210 nan 0.000 0.452 319 I N 4.278 124.881 120.570 0.054 0.000 2.683 319 I HA 0.147 4.317 4.170 -0.000 0.000 0.286 319 I C 0.156 176.349 176.117 0.127 0.000 1.175 319 I CA 0.314 61.665 61.300 0.085 0.000 1.429 319 I CB 0.441 38.468 38.000 0.045 0.000 1.371 319 I HN 0.433 nan 8.210 nan 0.000 0.569 320 M N 5.837 125.515 119.600 0.129 0.000 2.808 320 M HA 0.383 4.863 4.480 -0.000 0.000 0.225 320 M C 0.461 176.794 176.300 0.055 0.000 1.103 320 M CA -0.500 54.854 55.300 0.089 0.000 0.982 320 M CB 0.378 33.016 32.600 0.063 0.000 1.314 320 M HN 0.886 nan 8.290 nan 0.000 0.505 321 A N 1.899 124.745 122.820 0.044 0.000 2.339 321 A HA 0.275 4.595 4.320 -0.000 0.000 0.272 321 A C 1.512 179.106 177.584 0.016 0.000 1.182 321 A CA -0.062 51.992 52.037 0.028 0.000 0.819 321 A CB 0.409 19.422 19.000 0.023 0.000 1.115 321 A HN 0.752 nan 8.150 nan 0.000 0.512 322 M N -0.037 119.567 119.600 0.006 0.000 4.602 322 M HA -0.131 4.349 4.480 -0.000 0.000 0.325 322 M C 0.034 176.318 176.300 -0.026 0.000 1.049 322 M CA 1.607 56.901 55.300 -0.011 0.000 1.056 322 M CB -1.012 31.579 32.600 -0.015 0.000 1.098 322 M HN 0.579 nan 8.290 nan 0.000 0.757 323 D N 2.316 122.697 120.400 -0.032 0.000 2.631 323 D HA 0.223 4.862 4.640 -0.000 0.000 0.227 323 D C -0.495 175.789 176.300 -0.027 0.000 1.146 323 D CA 0.270 54.243 54.000 -0.045 0.000 1.009 323 D CB 0.120 40.889 40.800 -0.052 0.000 1.057 323 D HN 0.380 nan 8.370 nan 0.000 0.509 324 Q N 0.280 120.071 119.800 -0.015 0.000 2.305 324 Q HA 0.347 4.687 4.340 -0.000 0.000 0.271 324 Q C -0.609 175.400 176.000 0.015 0.000 1.046 324 Q CA -0.652 55.154 55.803 0.005 0.000 0.798 324 Q CB 2.577 31.326 28.738 0.018 0.000 1.286 324 Q HN -0.017 nan 8.270 nan 0.000 0.435 325 T N 1.706 116.280 114.554 0.033 0.000 2.867 325 T HA 0.348 4.698 4.350 -0.000 0.000 0.282 325 T C -0.512 174.267 174.700 0.131 0.000 1.000 325 T CA -0.740 61.405 62.100 0.075 0.000 1.042 325 T CB 1.120 70.030 68.868 0.069 0.000 0.973 325 T HN 0.295 nan 8.240 nan 0.000 0.465 326 E N 2.167 122.452 120.200 0.141 0.000 2.165 326 E HA 0.176 4.526 4.350 -0.000 0.000 0.266 326 E C -0.432 176.249 176.600 0.136 0.000 0.889 326 E CA -0.466 56.020 56.400 0.143 0.000 0.756 326 E CB 2.006 31.783 29.700 0.128 0.000 1.131 326 E HN 0.675 nan 8.360 nan 0.000 0.411 327 E N 4.300 124.563 120.200 0.105 0.000 2.217 327 E HA 0.107 4.457 4.350 -0.000 0.000 0.279 327 E C -0.513 176.036 176.600 -0.085 0.000 1.068 327 E CA -0.324 55.984 56.400 -0.152 0.000 0.882 327 E CB 0.450 30.084 29.700 -0.110 0.000 1.039 327 E HN 0.267 nan 8.360 nan 0.000 0.418 328 I N 5.007 125.498 120.570 -0.132 0.000 2.312 328 I HA 0.233 4.403 4.170 -0.000 0.000 0.290 328 I C -0.383 175.704 176.117 -0.049 0.000 1.008 328 I CA -0.497 60.791 61.300 -0.020 0.000 1.226 328 I CB 0.894 38.905 38.000 0.017 0.000 1.371 328 I HN 0.608 nan 8.210 nan 0.000 0.468 329 N N 6.870 125.564 118.700 -0.009 0.000 2.319 329 N HA 0.734 5.474 4.740 -0.000 0.000 0.305 329 N C -0.988 174.507 175.510 -0.025 0.000 1.103 329 N CA -0.592 52.454 53.050 -0.006 0.000 0.815 329 N CB 2.705 41.198 38.487 0.011 0.000 1.288 329 N HN 0.386 nan 8.380 nan 0.000 0.493 330 I N 1.662 122.189 120.570 -0.072 0.000 2.656 330 I HA 0.314 4.484 4.170 -0.000 0.000 0.292 330 I C -1.160 174.842 176.117 -0.191 0.000 1.144 330 I CA -0.623 60.519 61.300 -0.262 0.000 1.038 330 I CB 2.102 39.602 38.000 -0.833 0.000 1.244 330 I HN 0.228 nan 8.210 nan 0.000 0.420 331 L N 5.483 126.648 121.223 -0.097 0.000 2.322 331 L HA 0.569 4.909 4.340 -0.000 0.000 0.279 331 L C -1.105 175.901 176.870 0.227 0.000 1.036 331 L CA -0.316 54.533 54.840 0.014 0.000 0.807 331 L CB 1.314 43.420 42.059 0.079 0.000 1.226 331 L HN 0.426 nan 8.230 nan 0.000 0.433 332 F N 0.666 120.564 119.950 -0.085 0.000 2.562 332 F HA 0.363 4.890 4.527 -0.000 0.000 0.319 332 F C -0.157 175.539 175.800 -0.173 0.000 1.154 332 F CA -0.864 57.017 58.000 -0.198 0.000 0.931 332 F CB 2.538 41.395 39.000 -0.238 0.000 1.198 332 F HN 0.345 nan 8.300 nan 0.000 0.444 333 T N 4.179 118.666 114.554 -0.113 0.000 2.823 333 T HA 0.566 4.915 4.350 -0.000 0.000 0.279 333 T C -0.667 173.901 174.700 -0.221 0.000 0.998 333 T CA -0.309 61.767 62.100 -0.040 0.000 0.994 333 T CB 1.274 70.149 68.868 0.013 0.000 0.960 333 T HN 0.242 nan 8.240 nan 0.000 0.448 334 F N 0.000 119.925 119.950 -0.042 0.000 2.286 334 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 334 F CA 0.000 57.963 58.000 -0.062 0.000 1.383 334 F CB 0.000 38.953 39.000 -0.078 0.000 1.145 334 F HN 0.000 nan 8.300 nan 0.000 0.574