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 1oif_1_B DATA FIRST_RESID 2 DATA SEQUENCE NVKKFPEGFL WGVATASYQI EGSPLADGAG MSIWHTFSHT PGNVKNGDTG DATA SEQUENCE DVACDHYNRW KEDIEIIEKL GVKAYRFSIS WPRILPEGTG RVNQKGLDFY DATA SEQUENCE NRIIDTLLEK GITPFVTIYH WDLPFALQLK GGWANREIAD WFAEYSRVLF DATA SEQUENCE ENFGDRVKNW ITLNEPWVVA IVGHLYGVHA PGMRDIYVAF RAVHNLLRAH DATA SEQUENCE ARAVKVFRET VXDGKIGIVF NNGYFEPASE KEEDIRAVRF MHQFNNYPLF DATA SEQUENCE LNPIYRGDYP ELVLEFAREY LPENYKDDMS EIQEKIDFVG LNYYSGHLVK DATA SEQUENCE FDPDAXAKVS FVERDLPKTA MGWEIVPEGI YWILKKVKEE YNPPEVYITE DATA SEQUENCE NGAAFDDVVS EDGRVHDQNR IDYLKAHIGQ AWKAIQEGVP LKGYFVWSLL DATA SEQUENCE DNFEWAEGYS KRFGIVYVDY STQKRIVKDS GYWYSNVVKN NGLE 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.405 175.510 -0.175 0.000 1.280 2 N CA 0.000 52.981 53.050 -0.114 0.000 0.885 2 N CB 0.000 nan 38.487 nan 0.000 1.341 3 V N 1.966 121.777 119.914 -0.171 0.000 2.686 3 V HA 0.608 4.709 4.120 -0.032 0.000 0.295 3 V C -0.345 175.519 176.094 -0.383 0.000 1.055 3 V CA 0.029 62.204 62.300 -0.208 0.000 1.050 3 V CB 1.127 32.878 31.823 -0.119 0.000 0.984 3 V HN 0.709 nan 8.190 nan 0.000 0.482 4 K N 5.154 125.259 120.400 -0.492 0.000 2.626 4 K HA 0.253 4.554 4.320 -0.032 0.000 0.223 4 K C -0.811 175.567 176.600 -0.371 0.000 0.992 4 K CA -0.499 55.186 56.287 -1.004 0.000 1.024 4 K CB 1.438 32.947 32.500 -1.652 0.000 1.225 4 K HN 0.452 nan 8.250 nan 0.000 0.498 5 K N 2.964 123.380 120.400 0.028 0.000 2.172 5 K HA 0.458 4.759 4.320 -0.032 0.000 0.276 5 K C -0.775 176.020 176.600 0.325 0.000 1.013 5 K CA -0.347 56.068 56.287 0.213 0.000 0.913 5 K CB 0.280 32.865 32.500 0.143 0.000 1.055 5 K HN 0.304 nan 8.250 nan 0.000 0.461 6 F N 3.144 123.197 119.950 0.172 0.000 2.408 6 F HA 0.481 4.985 4.527 -0.039 0.000 0.325 6 F C -1.507 174.323 175.800 0.050 0.000 1.082 6 F CA -2.201 55.819 58.000 0.035 0.000 1.032 6 F CB 0.957 39.775 39.000 -0.304 0.000 1.259 6 F HN 0.507 nan 8.300 nan 0.000 0.503 7 P HA 0.159 nan 4.420 nan 0.000 0.269 7 P C -0.612 176.813 177.300 0.209 0.000 1.217 7 P CA -0.050 63.150 63.100 0.166 0.000 0.783 7 P CB 0.109 31.897 31.700 0.148 0.000 0.898 8 E N 0.775 121.063 120.200 0.146 0.000 2.415 8 E HA 0.370 4.701 4.350 -0.032 0.000 0.263 8 E C 1.359 178.043 176.600 0.140 0.000 0.995 8 E CA 0.099 56.581 56.400 0.137 0.000 0.915 8 E CB -1.044 nan 29.700 nan 0.000 0.951 8 E HN 0.899 nan 8.360 nan 0.000 0.449 9 G N 1.303 110.191 108.800 0.146 0.000 2.179 9 G HA2 -0.236 3.705 3.960 -0.032 0.000 0.260 9 G HA3 -0.236 3.705 3.960 -0.032 0.000 0.260 9 G C 0.301 175.254 174.900 0.088 0.000 0.977 9 G CA 0.125 45.291 45.100 0.110 0.000 0.641 9 G HN 1.266 nan 8.290 nan 0.000 0.533 10 F N 0.604 120.535 119.950 -0.032 0.000 2.623 10 F HA 0.362 4.872 4.527 -0.028 0.000 0.386 10 F C 0.737 176.343 175.800 -0.324 0.000 1.068 10 F CA -0.314 57.570 58.000 -0.193 0.000 1.265 10 F CB 0.379 39.239 39.000 -0.232 0.000 1.026 10 F HN 0.096 nan 8.300 nan 0.000 0.568 11 L N 8.080 128.790 121.223 -0.856 0.000 2.260 11 L HA 0.237 4.558 4.340 -0.032 0.000 0.289 11 L C -1.405 174.998 176.870 -0.778 0.000 1.057 11 L CA -0.263 54.225 54.840 -0.586 0.000 0.811 11 L CB 0.078 41.907 42.059 -0.382 0.000 1.184 11 L HN 0.547 nan 8.230 nan 0.000 0.429 12 W N 4.688 125.870 121.300 -0.197 0.000 2.335 12 W HA 0.661 5.307 4.660 -0.025 0.000 0.307 12 W C 0.618 177.002 176.519 -0.224 0.000 1.117 12 W CA -0.425 56.855 57.345 -0.108 0.000 1.228 12 W CB 1.703 31.102 29.460 -0.102 0.000 1.240 12 W HN 0.701 nan 8.180 nan 0.000 0.468 13 G N 1.172 109.891 108.800 -0.134 0.000 2.730 13 G HA2 0.751 4.692 3.960 -0.032 0.000 0.289 13 G HA3 0.751 4.692 3.960 -0.032 0.000 0.289 13 G C -1.213 173.827 174.900 0.233 0.000 1.341 13 G CA -0.910 44.019 45.100 -0.284 0.000 0.932 13 G HN 0.555 nan 8.290 nan 0.000 0.481 14 V N -3.192 116.948 119.914 0.377 0.000 3.001 14 V HA 0.980 5.081 4.120 -0.032 0.000 0.314 14 V C -0.086 176.296 176.094 0.481 0.000 1.099 14 V CA -0.912 61.609 62.300 0.369 0.000 0.989 14 V CB 1.334 33.307 31.823 0.251 0.000 1.040 14 V HN 1.737 nan 8.190 nan 0.000 0.434 15 A N 1.713 124.701 122.820 0.280 0.000 2.414 15 A HA 1.012 5.313 4.320 -0.032 0.000 0.306 15 A C -0.147 177.358 177.584 -0.131 0.000 1.054 15 A CA 0.002 52.148 52.037 0.180 0.000 0.724 15 A CB 1.908 21.080 19.000 0.287 0.000 1.267 15 A HN 1.772 nan 8.150 nan 0.000 0.418 16 T N -1.580 112.918 114.554 -0.093 0.000 2.804 16 T HA 0.912 5.243 4.350 -0.032 0.000 0.290 16 T C -0.311 174.392 174.700 0.006 0.000 1.099 16 T CA -0.225 61.700 62.100 -0.293 0.000 1.011 16 T CB 1.627 70.423 68.868 -0.119 0.000 1.291 16 T HN 2.125 nan 8.240 nan 0.000 0.523 17 A N 0.440 123.233 122.820 -0.045 0.000 2.449 17 A HA 0.713 5.014 4.320 -0.032 0.000 0.302 17 A C 1.177 178.725 177.584 -0.061 0.000 1.048 17 A CA -0.146 51.764 52.037 -0.211 0.000 0.708 17 A CB 1.419 19.911 19.000 -0.846 0.000 1.274 17 A HN 1.362 nan 8.150 nan 0.000 0.410 18 S N 1.218 116.962 115.700 0.074 0.000 2.359 18 S HA -0.296 4.155 4.470 -0.032 0.000 0.222 18 S C 1.690 176.388 174.600 0.163 0.000 1.038 18 S CA 2.189 60.519 58.200 0.217 0.000 1.051 18 S CB -0.892 62.526 63.200 0.362 0.000 0.944 18 S HN 1.006 nan 8.310 nan 0.000 0.433 19 Y N 2.758 123.097 120.300 0.065 0.000 2.352 19 Y HA -0.020 4.511 4.550 -0.032 0.000 0.292 19 Y C 2.577 178.390 175.900 -0.144 0.000 1.136 19 Y CA 1.573 59.681 58.100 0.015 0.000 1.227 19 Y CB -0.416 38.117 38.460 0.121 0.000 0.991 19 Y HN 0.408 nan 8.280 nan 0.000 0.545 20 Q N -0.494 119.173 119.800 -0.222 0.000 2.311 20 Q HA -0.010 4.311 4.340 -0.032 0.000 0.203 20 Q C 1.850 177.772 176.000 -0.129 0.000 0.954 20 Q CA 1.636 57.267 55.803 -0.286 0.000 0.885 20 Q CB 0.133 28.654 28.738 -0.362 0.000 0.963 20 Q HN 0.756 nan 8.270 nan 0.000 0.471 21 I N -4.110 116.403 120.570 -0.095 0.000 4.433 21 I HA 0.153 4.304 4.170 -0.032 0.000 0.322 21 I C 1.565 177.721 176.117 0.063 0.000 1.284 21 I CA -0.014 61.280 61.300 -0.010 0.000 1.269 21 I CB 0.217 38.174 38.000 -0.071 0.000 1.219 21 I HN -0.136 nan 8.210 nan 0.000 0.436 22 E N 2.522 122.754 120.200 0.053 0.000 2.028 22 E HA 0.161 4.492 4.350 -0.032 0.000 0.191 22 E C 1.420 178.069 176.600 0.082 0.000 0.988 22 E CA 1.004 57.504 56.400 0.166 0.000 0.799 22 E CB -0.308 29.502 29.700 0.183 0.000 0.755 22 E HN 0.638 nan 8.360 nan 0.000 0.447 23 G N 0.657 109.410 108.800 -0.078 0.000 2.752 23 G HA2 -0.330 3.611 3.960 -0.032 0.000 0.234 23 G HA3 -0.330 3.611 3.960 -0.032 0.000 0.234 23 G C 0.104 174.907 174.900 -0.162 0.000 1.367 23 G CA -0.064 44.971 45.100 -0.109 0.000 0.879 23 G HN 0.435 nan 8.290 nan 0.000 0.563 24 S N -0.536 115.071 115.700 -0.155 0.000 3.477 24 S HA -0.177 4.274 4.470 -0.032 0.000 0.371 24 S C -0.463 173.916 174.600 -0.369 0.000 0.965 24 S CA 1.454 59.490 58.200 -0.272 0.000 1.239 24 S CB -1.011 61.969 63.200 -0.366 0.000 0.918 24 S HN 1.026 nan 8.310 nan 0.000 0.498 25 P HA -0.034 nan 4.420 nan 0.000 0.220 25 P C 1.054 178.229 177.300 -0.208 0.000 1.148 25 P CA 0.868 63.887 63.100 -0.135 0.000 0.803 25 P CB 0.029 31.761 31.700 0.053 0.000 0.782 26 L N -1.483 119.598 121.223 -0.237 0.000 2.607 26 L HA 0.270 4.591 4.340 -0.032 0.000 0.228 26 L C 1.259 178.023 176.870 -0.178 0.000 1.123 26 L CA -0.495 54.214 54.840 -0.218 0.000 0.890 26 L CB -0.473 41.449 42.059 -0.228 0.000 1.103 26 L HN -0.153 nan 8.230 nan 0.000 0.468 27 A N 0.228 122.903 122.820 -0.242 0.000 2.520 27 A HA 0.024 4.325 4.320 -0.032 0.000 0.235 27 A C 0.570 178.084 177.584 -0.117 0.000 1.065 27 A CA 0.096 52.016 52.037 -0.196 0.000 0.764 27 A CB -0.051 18.758 19.000 -0.318 0.000 1.002 27 A HN 0.538 nan 8.150 nan 0.000 0.502 28 D N 0.478 120.868 120.400 -0.016 0.000 2.723 28 D HA -0.193 4.428 4.640 -0.032 0.000 0.236 28 D C 0.948 177.265 176.300 0.029 0.000 1.138 28 D CA 2.290 56.314 54.000 0.040 0.000 0.676 28 D CB -1.545 39.326 40.800 0.119 0.000 1.069 28 D HN 2.003 nan 8.370 nan 0.000 0.430 29 G N -1.365 107.436 108.800 0.001 0.000 2.143 29 G HA2 -0.125 3.816 3.960 -0.032 0.000 0.249 29 G HA3 -0.125 3.816 3.960 -0.032 0.000 0.249 29 G C 0.483 175.385 174.900 0.004 0.000 0.981 29 G CA 0.687 45.791 45.100 0.006 0.000 0.665 29 G HN 1.214 nan 8.290 nan 0.000 0.528 30 A N 0.232 123.041 122.820 -0.018 0.000 2.440 30 A HA 0.705 5.006 4.320 -0.032 0.000 0.251 30 A C 1.190 178.751 177.584 -0.037 0.000 1.089 30 A CA 0.872 52.903 52.037 -0.010 0.000 0.779 30 A CB 0.502 19.476 19.000 -0.044 0.000 1.022 30 A HN 1.740 nan 8.150 nan 0.000 0.492 31 G N 1.247 110.039 108.800 -0.014 0.000 2.572 31 G HA2 0.472 4.413 3.960 -0.032 0.000 0.261 31 G HA3 0.472 4.413 3.960 -0.032 0.000 0.261 31 G C 0.239 175.107 174.900 -0.054 0.000 1.197 31 G CA -0.815 44.263 45.100 -0.037 0.000 0.870 31 G HN 0.754 nan 8.290 nan 0.000 0.548 32 M N 0.947 120.503 119.600 -0.073 0.000 2.248 32 M HA 0.175 4.636 4.480 -0.032 0.000 0.337 32 M C 1.020 177.353 176.300 0.055 0.000 1.121 32 M CA -0.011 55.236 55.300 -0.088 0.000 1.155 32 M CB 0.926 33.446 32.600 -0.134 0.000 1.514 32 M HN 0.642 nan 8.290 nan 0.000 0.452 33 S N 2.385 118.153 115.700 0.114 0.000 2.713 33 S HA 0.430 4.881 4.470 -0.032 0.000 0.283 33 S C 0.950 175.687 174.600 0.229 0.000 1.161 33 S CA -0.983 57.325 58.200 0.179 0.000 0.999 33 S CB 0.728 64.058 63.200 0.217 0.000 1.039 33 S HN 0.799 nan 8.310 nan 0.000 0.548 34 I N -2.982 117.724 120.570 0.225 0.000 2.614 34 I HA 0.089 4.240 4.170 -0.032 0.000 0.258 34 I C 1.548 177.693 176.117 0.047 0.000 1.189 34 I CA 0.745 62.154 61.300 0.182 0.000 1.462 34 I CB -0.339 37.700 38.000 0.065 0.000 1.092 34 I HN 0.628 nan 8.210 nan 0.000 0.442 35 W N 0.997 122.308 121.300 0.018 0.000 2.518 35 W HA -0.046 4.596 4.660 -0.031 0.000 0.273 35 W C 2.634 179.156 176.519 0.004 0.000 1.247 35 W CA 1.423 58.716 57.345 -0.087 0.000 1.288 35 W CB -0.285 28.866 29.460 -0.515 0.000 1.107 35 W HN 0.294 nan 8.180 nan 0.000 0.586 36 H N -0.052 119.108 119.070 0.150 0.000 2.293 36 H HA -0.187 4.350 4.556 -0.032 0.000 0.300 36 H C 2.420 177.856 175.328 0.179 0.000 1.082 36 H CA 3.122 59.317 56.048 0.246 0.000 1.308 36 H CB -0.412 29.412 29.762 0.102 0.000 1.375 36 H HN -0.016 nan 8.280 nan 0.000 0.495 37 T N -2.016 112.573 114.554 0.058 0.000 2.821 37 T HA -0.197 4.134 4.350 -0.032 0.000 0.267 37 T C 2.021 176.753 174.700 0.054 0.000 1.046 37 T CA 1.256 63.310 62.100 -0.076 0.000 1.139 37 T CB -0.885 67.824 68.868 -0.266 0.000 0.871 37 T HN 0.321 nan 8.240 nan 0.000 0.454 38 F N 3.208 123.114 119.950 -0.072 0.000 2.113 38 F HA -0.073 4.435 4.527 -0.032 0.000 0.297 38 F C 2.737 178.530 175.800 -0.012 0.000 1.103 38 F CA 1.717 59.639 58.000 -0.130 0.000 1.248 38 F CB -0.443 38.306 39.000 -0.417 0.000 0.999 38 F HN 0.320 nan 8.300 nan 0.000 0.475 39 S N -1.365 114.478 115.700 0.238 0.000 2.402 39 S HA -0.206 4.245 4.470 -0.032 0.000 0.229 39 S C 1.764 176.348 174.600 -0.025 0.000 1.021 39 S CA 1.227 59.553 58.200 0.210 0.000 0.974 39 S CB -1.068 62.423 63.200 0.484 0.000 0.800 39 S HN 0.556 nan 8.310 nan 0.000 0.484 40 H N 1.320 120.333 119.070 -0.096 0.000 2.553 40 H HA 0.180 4.717 4.556 -0.032 0.000 0.269 40 H C -0.147 175.100 175.328 -0.134 0.000 1.011 40 H CA 0.613 56.570 56.048 -0.151 0.000 1.150 40 H CB -0.050 29.544 29.762 -0.280 0.000 1.339 40 H HN 0.374 nan 8.280 nan 0.000 0.604 41 T N 3.361 117.868 114.554 -0.078 0.000 2.771 41 T HA 0.197 4.528 4.350 -0.032 0.000 0.291 41 T C -2.301 172.312 174.700 -0.145 0.000 0.954 41 T CA -1.400 60.629 62.100 -0.119 0.000 1.045 41 T CB 1.689 70.449 68.868 -0.180 0.000 0.917 41 T HN 0.090 nan 8.240 nan 0.000 0.484 42 P HA 0.299 nan 4.420 nan 0.000 0.267 42 P C 1.001 178.243 177.300 -0.098 0.000 1.205 42 P CA 0.562 63.613 63.100 -0.082 0.000 0.765 42 P CB 0.474 32.144 31.700 -0.051 0.000 0.828 43 G N 2.902 111.650 108.800 -0.086 0.000 2.194 43 G HA2 -0.255 3.686 3.960 -0.032 0.000 0.236 43 G HA3 -0.255 3.686 3.960 -0.032 0.000 0.236 43 G C 1.160 175.995 174.900 -0.109 0.000 0.987 43 G CA -0.038 45.018 45.100 -0.074 0.000 0.635 43 G HN 0.465 nan 8.290 nan 0.000 0.520 44 N N -0.363 118.210 118.700 -0.211 0.000 2.368 44 N HA 0.227 4.948 4.740 -0.032 0.000 0.176 44 N C 0.623 176.079 175.510 -0.091 0.000 1.021 44 N CA 1.406 54.242 53.050 -0.356 0.000 0.888 44 N CB 0.410 38.273 38.487 -1.039 0.000 0.995 44 N HN 0.435 nan 8.380 nan 0.000 0.437 45 V N 0.887 120.800 119.914 -0.001 0.000 2.656 45 V HA 0.250 4.351 4.120 -0.032 0.000 0.307 45 V C 0.137 176.281 176.094 0.084 0.000 1.051 45 V CA -1.257 61.123 62.300 0.134 0.000 0.893 45 V CB 2.490 34.477 31.823 0.273 0.000 0.999 45 V HN -0.079 nan 8.190 nan 0.000 0.426 46 K N 3.450 123.897 120.400 0.079 0.000 2.530 46 K HA -0.016 4.285 4.320 -0.032 0.000 0.280 46 K C 0.824 177.458 176.600 0.056 0.000 1.004 46 K CA 0.771 57.090 56.287 0.054 0.000 1.071 46 K CB -0.033 32.491 32.500 0.040 0.000 0.876 46 K HN 0.805 nan 8.250 nan 0.000 0.487 47 N N 2.016 120.743 118.700 0.045 0.000 2.713 47 N HA -0.216 4.505 4.740 -0.032 0.000 0.251 47 N C 0.478 176.015 175.510 0.045 0.000 1.117 47 N CA 1.299 54.376 53.050 0.045 0.000 0.770 47 N CB -1.724 36.798 38.487 0.058 0.000 1.137 47 N HN 0.985 nan 8.380 nan 0.000 0.566 48 G N -0.222 108.601 108.800 0.038 0.000 2.225 48 G HA2 -0.325 3.616 3.960 -0.032 0.000 0.267 48 G HA3 -0.325 3.616 3.960 -0.032 0.000 0.267 48 G C -0.207 174.720 174.900 0.045 0.000 1.024 48 G CA 0.598 45.709 45.100 0.018 0.000 0.784 48 G HN 0.543 nan 8.290 nan 0.000 0.507 49 D N 0.443 120.923 120.400 0.133 0.000 2.382 49 D HA 0.511 5.132 4.640 -0.032 0.000 0.240 49 D C 1.186 177.632 176.300 0.243 0.000 1.146 49 D CA 1.337 55.479 54.000 0.236 0.000 0.897 49 D CB 1.147 42.138 40.800 0.317 0.000 1.197 49 D HN 0.606 nan 8.370 nan 0.000 0.432 50 T N -3.105 111.503 114.554 0.090 0.000 2.804 50 T HA 0.595 4.926 4.350 -0.032 0.000 0.290 50 T C 0.732 175.092 174.700 -0.567 0.000 1.099 50 T CA -0.866 61.123 62.100 -0.184 0.000 1.011 50 T CB 1.474 70.196 68.868 -0.244 0.000 1.291 50 T HN 0.183 nan 8.240 nan 0.000 0.523 51 G N -0.335 108.023 108.800 -0.738 0.000 3.448 51 G HA2 0.209 4.150 3.960 -0.032 0.000 0.261 51 G HA3 0.209 4.150 3.960 -0.032 0.000 0.261 51 G C 0.503 175.164 174.900 -0.398 0.000 1.173 51 G CA -0.202 44.333 45.100 -0.942 0.000 0.835 51 G HN 0.717 nan 8.290 nan 0.000 0.534 52 D N 0.316 120.654 120.400 -0.103 0.000 2.149 52 D HA -0.131 4.490 4.640 -0.032 0.000 0.194 52 D C 2.368 178.634 176.300 -0.057 0.000 1.001 52 D CA 1.183 55.192 54.000 0.015 0.000 0.849 52 D CB 0.312 41.161 40.800 0.083 0.000 0.939 52 D HN 0.279 nan 8.370 nan 0.000 0.449 53 V N -0.864 118.998 119.914 -0.087 0.000 2.996 53 V HA 0.338 4.439 4.120 -0.032 0.000 0.235 53 V C 1.380 177.429 176.094 -0.074 0.000 1.205 53 V CA 0.669 62.923 62.300 -0.076 0.000 1.225 53 V CB -0.096 31.674 31.823 -0.088 0.000 0.995 53 V HN 0.320 nan 8.190 nan 0.000 0.484 54 A N 0.111 122.870 122.820 -0.101 0.000 5.318 54 A HA -0.400 3.900 4.320 -0.032 0.000 0.329 54 A C 1.446 179.084 177.584 0.089 0.000 1.789 54 A CA 2.119 54.170 52.037 0.023 0.000 0.711 54 A CB -1.970 17.031 19.000 0.000 0.000 1.398 54 A HN 0.636 nan 8.150 nan 0.000 0.392 55 C N 0.017 119.409 119.300 0.153 0.000 2.855 55 C HA 0.461 4.902 4.460 -0.032 0.000 0.279 55 C C 0.915 175.985 174.990 0.135 0.000 1.270 55 C CA 0.845 59.968 59.018 0.174 0.000 1.702 55 C CB -1.184 26.652 27.740 0.160 0.000 1.949 55 C HN 1.061 nan 8.230 nan 0.000 0.618 56 D N 0.734 121.204 120.400 0.117 0.000 2.702 56 D HA -0.294 4.327 4.640 -0.032 0.000 0.233 56 D C 0.689 177.107 176.300 0.197 0.000 1.164 56 D CA 1.078 55.155 54.000 0.128 0.000 0.638 56 D CB -1.407 39.439 40.800 0.076 0.000 1.041 56 D HN 0.790 nan 8.370 nan 0.000 0.422 57 H N -1.524 117.640 119.070 0.156 0.000 2.524 57 H HA -0.075 4.462 4.556 -0.032 0.000 0.282 57 H C 1.670 177.225 175.328 0.379 0.000 1.016 57 H CA 1.180 57.366 56.048 0.229 0.000 1.270 57 H CB -0.087 29.804 29.762 0.215 0.000 1.394 57 H HN 0.425 nan 8.280 nan 0.000 0.568 58 Y N 0.765 121.225 120.300 0.267 0.000 2.315 58 Y HA -0.209 4.322 4.550 -0.032 0.000 0.288 58 Y C 1.470 177.503 175.900 0.222 0.000 1.154 58 Y CA 1.801 59.942 58.100 0.068 0.000 1.229 58 Y CB -0.046 38.306 38.460 -0.180 0.000 0.980 58 Y HN 0.391 nan 8.280 nan 0.000 0.540 59 N N -0.747 118.076 118.700 0.205 0.000 2.454 59 N HA 0.061 4.782 4.740 -0.032 0.000 0.177 59 N C 0.958 176.451 175.510 -0.029 0.000 1.049 59 N CA 0.443 53.558 53.050 0.108 0.000 0.887 59 N CB 0.059 38.585 38.487 0.065 0.000 1.095 59 N HN 0.328 nan 8.380 nan 0.000 0.446 60 R N 1.175 121.640 120.500 -0.057 0.000 2.466 60 R HA 0.130 4.451 4.340 -0.032 0.000 0.279 60 R C 1.583 177.661 176.300 -0.370 0.000 0.976 60 R CA -0.266 55.703 56.100 -0.218 0.000 1.081 60 R CB -0.111 30.131 30.300 -0.098 0.000 1.215 60 R HN 0.376 nan 8.270 nan 0.000 0.546 61 W N 0.176 121.209 121.300 -0.445 0.000 2.342 61 W HA -0.186 4.455 4.660 -0.032 0.000 0.297 61 W C 1.251 177.539 176.519 -0.385 0.000 1.213 61 W CA 0.809 57.702 57.345 -0.754 0.000 1.251 61 W CB -1.009 28.020 29.460 -0.719 0.000 1.136 61 W HN -0.085 nan 8.180 nan 0.000 0.526 62 K N 1.336 121.024 120.400 -1.188 0.000 2.026 62 K HA -0.188 4.113 4.320 -0.032 0.000 0.208 62 K C 2.699 179.026 176.600 -0.455 0.000 1.048 62 K CA 2.596 58.309 56.287 -0.957 0.000 0.929 62 K CB -1.008 30.727 32.500 -1.274 0.000 0.713 62 K HN 0.553 nan 8.250 nan 0.000 0.439 63 E N 0.974 120.930 120.200 -0.406 0.000 2.106 63 E HA -0.196 4.135 4.350 -0.032 0.000 0.192 63 E C 1.843 178.339 176.600 -0.173 0.000 0.984 63 E CA 1.703 57.959 56.400 -0.241 0.000 0.806 63 E CB -0.777 28.801 29.700 -0.202 0.000 0.750 63 E HN 0.641 nan 8.360 nan 0.000 0.458 64 D N 0.297 120.598 120.400 -0.165 0.000 2.097 64 D HA -0.087 4.533 4.640 -0.032 0.000 0.195 64 D C 2.061 178.281 176.300 -0.134 0.000 0.989 64 D CA 1.181 55.126 54.000 -0.093 0.000 0.827 64 D CB -0.228 40.590 40.800 0.031 0.000 0.966 64 D HN 0.523 nan 8.370 nan 0.000 0.456 65 I N 0.963 121.446 120.570 -0.144 0.000 2.179 65 I HA -0.231 3.919 4.170 -0.032 0.000 0.242 65 I C 2.245 178.292 176.117 -0.117 0.000 1.088 65 I CA 1.057 62.263 61.300 -0.156 0.000 1.357 65 I CB -0.467 37.486 38.000 -0.078 0.000 1.051 65 I HN 0.012 nan 8.210 nan 0.000 0.409 66 E N 1.197 121.329 120.200 -0.114 0.000 2.108 66 E HA -0.264 4.066 4.350 -0.032 0.000 0.203 66 E C 2.235 178.792 176.600 -0.073 0.000 1.022 66 E CA 1.662 58.007 56.400 -0.091 0.000 0.823 66 E CB -0.193 29.442 29.700 -0.108 0.000 0.744 66 E HN 0.489 nan 8.360 nan 0.000 0.456 67 I N 0.758 121.279 120.570 -0.081 0.000 2.208 67 I HA -0.304 3.847 4.170 -0.032 0.000 0.245 67 I C 2.352 178.437 176.117 -0.052 0.000 1.097 67 I CA 1.129 62.391 61.300 -0.063 0.000 1.363 67 I CB -0.395 37.564 38.000 -0.068 0.000 1.051 67 I HN 0.150 nan 8.210 nan 0.000 0.413 68 I N 0.557 121.081 120.570 -0.076 0.000 2.127 68 I HA -0.329 3.822 4.170 -0.032 0.000 0.241 68 I C 2.703 178.808 176.117 -0.020 0.000 1.075 68 I CA 1.715 62.985 61.300 -0.051 0.000 1.334 68 I CB -0.641 37.296 38.000 -0.104 0.000 1.040 68 I HN 0.346 nan 8.210 nan 0.000 0.405 69 E N 2.055 122.237 120.200 -0.030 0.000 2.038 69 E HA -0.311 4.020 4.350 -0.032 0.000 0.195 69 E C 2.457 179.052 176.600 -0.008 0.000 1.000 69 E CA 2.299 58.692 56.400 -0.013 0.000 0.803 69 E CB -0.084 29.606 29.700 -0.017 0.000 0.750 69 E HN 0.420 nan 8.360 nan 0.000 0.448 70 K N 1.333 121.726 120.400 -0.012 0.000 2.127 70 K HA -0.137 4.164 4.320 -0.032 0.000 0.208 70 K C 2.149 178.757 176.600 0.013 0.000 1.047 70 K CA 1.905 58.192 56.287 0.001 0.000 0.927 70 K CB -1.147 nan 32.500 nan 0.000 0.716 70 K HN 0.325 nan 8.250 nan 0.000 0.450 71 L N -1.483 119.745 121.223 0.007 0.000 2.558 71 L HA 0.262 4.583 4.340 -0.032 0.000 0.225 71 L C 1.937 178.798 176.870 -0.014 0.000 1.128 71 L CA 0.444 55.291 54.840 0.012 0.000 0.868 71 L CB -0.262 41.810 42.059 0.021 0.000 1.006 71 L HN 0.558 nan 8.230 nan 0.000 0.454 72 G N 1.003 109.797 108.800 -0.010 0.000 2.162 72 G HA2 -0.296 3.645 3.960 -0.032 0.000 0.260 72 G HA3 -0.296 3.645 3.960 -0.032 0.000 0.260 72 G C 0.437 175.329 174.900 -0.013 0.000 0.976 72 G CA 0.331 45.419 45.100 -0.020 0.000 0.655 72 G HN 0.318 nan 8.290 nan 0.000 0.533 73 V N -1.448 118.476 119.914 0.017 0.000 2.740 73 V HA 0.711 4.812 4.120 -0.032 0.000 0.303 73 V C 1.195 177.342 176.094 0.088 0.000 1.054 73 V CA 1.607 63.948 62.300 0.068 0.000 1.106 73 V CB 1.045 32.978 31.823 0.182 0.000 0.957 73 V HN 1.150 nan 8.190 nan 0.000 0.486 74 K N 3.324 123.787 120.400 0.105 0.000 2.356 74 K HA 0.771 5.072 4.320 -0.032 0.000 0.195 74 K C 0.783 177.445 176.600 0.103 0.000 1.037 74 K CA 0.728 57.071 56.287 0.095 0.000 1.014 74 K CB 0.046 32.604 32.500 0.097 0.000 0.815 74 K HN 1.870 nan 8.250 nan 0.000 0.507 75 A N -0.140 122.731 122.820 0.085 0.000 2.414 75 A HA 0.667 4.968 4.320 -0.032 0.000 0.306 75 A C -1.742 176.041 177.584 0.331 0.000 1.054 75 A CA -0.618 51.507 52.037 0.146 0.000 0.724 75 A CB 1.025 19.946 19.000 -0.133 0.000 1.267 75 A HN 0.424 nan 8.150 nan 0.000 0.418 76 Y N 1.867 122.347 120.300 0.300 0.000 2.326 76 Y HA 0.551 5.082 4.550 -0.032 0.000 0.331 76 Y C 0.106 176.285 175.900 0.464 0.000 0.962 76 Y CA -1.098 57.210 58.100 0.347 0.000 1.167 76 Y CB 1.172 39.783 38.460 0.251 0.000 1.148 76 Y HN 0.749 nan 8.280 nan 0.000 0.463 77 R N 7.420 128.030 120.500 0.182 0.000 2.202 77 R HA 0.501 4.822 4.340 -0.032 0.000 0.334 77 R C -1.668 174.419 176.300 -0.355 0.000 1.036 77 R CA -0.235 55.778 56.100 -0.145 0.000 0.878 77 R CB 0.087 30.149 30.300 -0.396 0.000 1.067 77 R HN 0.542 nan 8.270 nan 0.000 0.457 78 F N 1.048 120.664 119.950 -0.556 0.000 2.629 78 F HA 0.646 5.153 4.527 -0.032 0.000 0.316 78 F C -1.000 174.677 175.800 -0.205 0.000 1.081 78 F CA -1.174 56.537 58.000 -0.481 0.000 0.954 78 F CB 1.345 39.939 39.000 -0.676 0.000 1.337 78 F HN 0.405 nan 8.300 nan 0.000 0.474 79 S N 1.984 117.669 115.700 -0.025 0.000 2.664 79 S HA 0.785 5.235 4.470 -0.032 0.000 0.304 79 S C -0.904 173.721 174.600 0.041 0.000 1.099 79 S CA -0.821 57.348 58.200 -0.051 0.000 1.003 79 S CB 1.546 64.797 63.200 0.085 0.000 1.092 79 S HN 0.663 nan 8.310 nan 0.000 0.525 80 I N 2.072 122.613 120.570 -0.047 0.000 2.385 80 I HA 0.324 4.475 4.170 -0.032 0.000 0.294 80 I C 0.580 176.846 176.117 0.248 0.000 0.988 80 I CA -0.362 60.848 61.300 -0.148 0.000 1.265 80 I CB 1.461 39.355 38.000 -0.177 0.000 1.388 80 I HN 0.815 nan 8.210 nan 0.000 0.480 81 S N 6.156 122.088 115.700 0.386 0.000 2.405 81 S HA 0.024 4.475 4.470 -0.032 0.000 0.291 81 S C 0.932 175.811 174.600 0.465 0.000 1.137 81 S CA -0.440 58.040 58.200 0.466 0.000 1.061 81 S CB -0.035 63.455 63.200 0.483 0.000 1.001 81 S HN 0.625 nan 8.310 nan 0.000 0.507 82 W N 7.530 128.938 121.300 0.180 0.000 2.302 82 W HA -0.080 4.561 4.660 -0.032 0.000 0.320 82 W C -1.406 175.059 176.519 -0.091 0.000 1.241 82 W CA 1.465 58.682 57.345 -0.213 0.000 1.264 82 W CB -1.680 27.551 29.460 -0.382 0.000 1.154 82 W HN 0.614 nan 8.180 nan 0.000 0.483 83 P HA -0.068 nan 4.420 nan 0.000 0.242 83 P C 1.317 178.717 177.300 0.167 0.000 1.197 83 P CA 1.250 64.426 63.100 0.126 0.000 0.765 83 P CB -0.300 31.433 31.700 0.055 0.000 0.936 84 R N -0.716 119.940 120.500 0.260 0.000 2.153 84 R HA 0.050 4.371 4.340 -0.032 0.000 0.218 84 R C 1.835 178.309 176.300 0.289 0.000 1.072 84 R CA 0.756 57.016 56.100 0.266 0.000 0.990 84 R CB -0.209 30.329 30.300 0.397 0.000 0.889 84 R HN 0.193 nan 8.270 nan 0.000 0.452 85 I N 0.038 120.804 120.570 0.327 0.000 2.556 85 I HA 0.033 4.184 4.170 -0.032 0.000 0.251 85 I C 0.715 176.968 176.117 0.227 0.000 1.105 85 I CA 0.902 62.388 61.300 0.311 0.000 1.436 85 I CB -0.146 38.087 38.000 0.387 0.000 1.139 85 I HN -0.001 nan 8.210 nan 0.000 0.438 86 L N 1.526 122.889 121.223 0.232 0.000 2.454 86 L HA 0.283 4.604 4.340 -0.032 0.000 0.258 86 L C -1.829 175.097 176.870 0.092 0.000 1.025 86 L CA -1.135 53.806 54.840 0.168 0.000 0.901 86 L CB 1.955 44.154 42.059 0.234 0.000 1.210 86 L HN -0.141 nan 8.230 nan 0.000 0.457 87 P HA -0.142 nan 4.420 nan 0.000 0.219 87 P C 0.735 178.003 177.300 -0.054 0.000 1.146 87 P CA 1.113 64.217 63.100 0.007 0.000 0.808 87 P CB 0.342 32.049 31.700 0.011 0.000 0.779 88 E N -1.872 118.286 120.200 -0.070 0.000 2.463 88 E HA 0.187 4.517 4.350 -0.032 0.000 0.193 88 E C 1.664 178.125 176.600 -0.232 0.000 1.041 88 E CA 0.533 56.853 56.400 -0.133 0.000 0.879 88 E CB -0.362 29.276 29.700 -0.104 0.000 0.997 88 E HN 0.180 nan 8.360 nan 0.000 0.478 89 G N 1.467 110.136 108.800 -0.219 0.000 2.550 89 G HA2 -0.329 3.611 3.960 -0.032 0.000 0.233 89 G HA3 -0.329 3.611 3.960 -0.032 0.000 0.233 89 G C 0.782 175.685 174.900 0.003 0.000 1.170 89 G CA 0.884 45.795 45.100 -0.315 0.000 0.693 89 G HN 0.468 nan 8.290 nan 0.000 0.512 90 T N -2.571 111.929 114.554 -0.090 0.000 2.907 90 T HA 0.839 5.170 4.350 -0.032 0.000 0.290 90 T C 1.290 175.995 174.700 0.008 0.000 1.066 90 T CA 0.833 62.940 62.100 0.011 0.000 1.012 90 T CB 2.001 70.841 68.868 -0.046 0.000 1.184 90 T HN 2.323 nan 8.240 nan 0.000 0.522 91 G N 1.094 109.916 108.800 0.037 0.000 2.728 91 G HA2 -0.219 3.722 3.960 -0.032 0.000 0.269 91 G HA3 -0.219 3.722 3.960 -0.032 0.000 0.269 91 G C 0.149 175.068 174.900 0.031 0.000 1.334 91 G CA -0.041 45.072 45.100 0.023 0.000 0.974 91 G HN 1.008 nan 8.290 nan 0.000 0.550 92 R N 0.265 120.779 120.500 0.023 0.000 2.421 92 R HA 0.500 4.821 4.340 -0.032 0.000 0.305 92 R C 0.549 176.879 176.300 0.050 0.000 1.039 92 R CA 0.479 56.597 56.100 0.030 0.000 1.003 92 R CB 0.248 30.561 30.300 0.021 0.000 0.959 92 R HN 1.074 nan 8.270 nan 0.000 0.427 93 V N 4.807 124.753 119.914 0.053 0.000 2.498 93 V HA 0.215 4.316 4.120 -0.032 0.000 0.279 93 V C 0.545 176.687 176.094 0.079 0.000 1.048 93 V CA -0.612 61.732 62.300 0.072 0.000 0.967 93 V CB 1.324 33.179 31.823 0.053 0.000 0.988 93 V HN 0.857 nan 8.190 nan 0.000 0.473 94 N N 3.446 122.211 118.700 0.108 0.000 2.437 94 N HA 0.149 4.870 4.740 -0.032 0.000 0.243 94 N C 0.763 176.354 175.510 0.134 0.000 1.041 94 N CA -0.252 52.865 53.050 0.112 0.000 0.940 94 N CB 1.447 40.005 38.487 0.119 0.000 1.133 94 N HN 0.629 nan 8.380 nan 0.000 0.506 95 Q N 2.357 122.222 119.800 0.107 0.000 2.096 95 Q HA -0.143 4.178 4.340 -0.032 0.000 0.204 95 Q C 1.276 177.362 176.000 0.142 0.000 0.982 95 Q CA 1.770 57.639 55.803 0.111 0.000 0.850 95 Q CB -0.002 28.785 28.738 0.081 0.000 0.901 95 Q HN 0.473 nan 8.270 nan 0.000 0.422 96 K N -1.082 119.398 120.400 0.134 0.000 2.209 96 K HA -0.033 4.268 4.320 -0.032 0.000 0.204 96 K C 2.020 178.748 176.600 0.213 0.000 1.048 96 K CA 0.947 57.323 56.287 0.149 0.000 0.940 96 K CB -1.031 31.544 32.500 0.125 0.000 0.729 96 K HN 0.630 nan 8.250 nan 0.000 0.451 97 G N 0.399 109.352 108.800 0.254 0.000 2.396 97 G HA2 -0.103 3.838 3.960 -0.032 0.000 0.214 97 G HA3 -0.103 3.838 3.960 -0.032 0.000 0.214 97 G C 1.482 176.688 174.900 0.509 0.000 1.166 97 G CA 0.390 45.716 45.100 0.377 0.000 0.793 97 G HN 0.370 nan 8.290 nan 0.000 0.533 98 L N 0.663 122.141 121.223 0.425 0.000 2.079 98 L HA -0.084 4.237 4.340 -0.032 0.000 0.210 98 L C 2.469 179.590 176.870 0.420 0.000 1.081 98 L CA 1.157 56.298 54.840 0.500 0.000 0.752 98 L CB -0.392 41.825 42.059 0.263 0.000 0.896 98 L HN 0.077 nan 8.230 nan 0.000 0.433 99 D N -0.220 120.334 120.400 0.257 0.000 2.123 99 D HA -0.233 4.388 4.640 -0.032 0.000 0.196 99 D C 1.864 178.193 176.300 0.049 0.000 0.992 99 D CA 1.257 55.343 54.000 0.143 0.000 0.833 99 D CB -0.234 40.632 40.800 0.109 0.000 0.954 99 D HN 0.242 nan 8.370 nan 0.000 0.455 100 F N 0.076 119.961 119.950 -0.109 0.000 2.146 100 F HA -0.187 4.321 4.527 -0.031 0.000 0.298 100 F C 1.820 177.310 175.800 -0.517 0.000 1.096 100 F CA 1.209 58.962 58.000 -0.412 0.000 1.275 100 F CB -0.423 38.310 39.000 -0.445 0.000 1.008 100 F HN -0.057 nan 8.300 nan 0.000 0.480 101 Y N 0.093 120.251 120.300 -0.236 0.000 2.365 101 Y HA -0.052 4.479 4.550 -0.032 0.000 0.293 101 Y C 2.439 178.058 175.900 -0.467 0.000 1.119 101 Y CA 1.037 58.870 58.100 -0.444 0.000 1.203 101 Y CB -1.041 37.295 38.460 -0.206 0.000 1.026 101 Y HN 0.039 nan 8.280 nan 0.000 0.549 102 N N 0.557 119.215 118.700 -0.071 0.000 2.104 102 N HA -0.166 4.555 4.740 -0.032 0.000 0.190 102 N C 1.803 177.221 175.510 -0.154 0.000 1.024 102 N CA 1.345 54.389 53.050 -0.011 0.000 0.853 102 N CB -0.236 38.363 38.487 0.187 0.000 1.008 102 N HN 0.376 nan 8.380 nan 0.000 0.424 103 R N 0.378 120.698 120.500 -0.301 0.000 2.081 103 R HA -0.005 4.316 4.340 -0.032 0.000 0.235 103 R C 2.329 178.333 176.300 -0.493 0.000 1.131 103 R CA 0.866 56.727 56.100 -0.399 0.000 0.960 103 R CB -0.347 29.611 30.300 -0.570 0.000 0.856 103 R HN 0.250 nan 8.270 nan 0.000 0.436 104 I N 0.677 120.817 120.570 -0.717 0.000 2.179 104 I HA -0.297 3.854 4.170 -0.032 0.000 0.242 104 I C 2.307 178.266 176.117 -0.264 0.000 1.088 104 I CA 1.415 62.392 61.300 -0.538 0.000 1.357 104 I CB -0.179 37.386 38.000 -0.725 0.000 1.051 104 I HN 0.112 nan 8.210 nan 0.000 0.409 105 I N 0.516 120.954 120.570 -0.221 0.000 2.142 105 I HA -0.334 3.817 4.170 -0.032 0.000 0.240 105 I C 2.102 178.207 176.117 -0.020 0.000 1.078 105 I CA 1.524 62.781 61.300 -0.072 0.000 1.343 105 I CB -0.430 37.521 38.000 -0.081 0.000 1.046 105 I HN 0.233 nan 8.210 nan 0.000 0.405 106 D N 0.234 120.616 120.400 -0.029 0.000 2.123 106 D HA -0.161 4.460 4.640 -0.032 0.000 0.196 106 D C 2.207 178.524 176.300 0.029 0.000 0.992 106 D CA 1.649 55.657 54.000 0.013 0.000 0.833 106 D CB -0.435 40.374 40.800 0.015 0.000 0.954 106 D HN 0.284 nan 8.370 nan 0.000 0.455 107 T N 0.796 115.369 114.554 0.031 0.000 2.821 107 T HA -0.050 4.281 4.350 -0.032 0.000 0.267 107 T C 2.189 176.919 174.700 0.049 0.000 1.046 107 T CA 0.554 62.697 62.100 0.072 0.000 1.139 107 T CB -0.132 68.844 68.868 0.181 0.000 0.871 107 T HN 0.112 nan 8.240 nan 0.000 0.454 108 L N 0.158 121.405 121.223 0.039 0.000 2.072 108 L HA 0.001 4.322 4.340 -0.032 0.000 0.205 108 L C 2.328 179.238 176.870 0.066 0.000 1.079 108 L CA 0.468 55.342 54.840 0.058 0.000 0.752 108 L CB -0.529 41.589 42.059 0.097 0.000 0.906 108 L HN 0.174 nan 8.230 nan 0.000 0.436 109 L N -0.036 121.224 121.223 0.062 0.000 1.994 109 L HA -0.219 4.102 4.340 -0.032 0.000 0.208 109 L C 2.614 179.515 176.870 0.051 0.000 1.071 109 L CA 1.671 56.547 54.840 0.061 0.000 0.745 109 L CB -1.226 40.868 42.059 0.058 0.000 0.892 109 L HN 0.352 nan 8.230 nan 0.000 0.431 110 E N 0.171 120.398 120.200 0.045 0.000 2.136 110 E HA -0.272 4.059 4.350 -0.032 0.000 0.202 110 E C 1.391 178.011 176.600 0.033 0.000 1.019 110 E CA 1.638 58.060 56.400 0.037 0.000 0.819 110 E CB 0.098 29.820 29.700 0.036 0.000 0.739 110 E HN 0.480 nan 8.360 nan 0.000 0.458 111 K N -1.174 119.247 120.400 0.034 0.000 2.410 111 K HA 0.158 4.459 4.320 -0.032 0.000 0.200 111 K C 0.815 177.437 176.600 0.037 0.000 1.023 111 K CA 0.436 56.740 56.287 0.028 0.000 1.149 111 K CB 0.806 33.317 32.500 0.017 0.000 0.859 111 K HN 0.219 nan 8.250 nan 0.000 0.514 112 G N 2.167 110.995 108.800 0.047 0.000 2.168 112 G HA2 -0.277 3.664 3.960 -0.032 0.000 0.257 112 G HA3 -0.277 3.664 3.960 -0.032 0.000 0.257 112 G C 0.085 175.027 174.900 0.071 0.000 0.997 112 G CA 0.031 45.164 45.100 0.056 0.000 0.708 112 G HN 0.329 nan 8.290 nan 0.000 0.520 113 I N 1.276 121.895 120.570 0.082 0.000 2.342 113 I HA 0.254 4.405 4.170 -0.032 0.000 0.291 113 I C 0.626 176.835 176.117 0.153 0.000 1.010 113 I CA -0.374 60.996 61.300 0.116 0.000 1.308 113 I CB 1.353 39.421 38.000 0.113 0.000 1.400 113 I HN -0.044 nan 8.210 nan 0.000 0.488 114 T N 8.297 122.959 114.554 0.180 0.000 2.737 114 T HA 0.218 4.549 4.350 -0.032 0.000 0.296 114 T C -2.298 172.587 174.700 0.309 0.000 0.922 114 T CA -1.034 61.192 62.100 0.211 0.000 1.079 114 T CB 0.440 69.440 68.868 0.219 0.000 0.892 114 T HN 0.381 nan 8.240 nan 0.000 0.514 115 P HA 0.302 nan 4.420 nan 0.000 0.282 115 P C -0.971 176.407 177.300 0.130 0.000 1.262 115 P CA -0.447 62.820 63.100 0.279 0.000 0.773 115 P CB 0.320 32.148 31.700 0.214 0.000 0.879 116 F N 2.761 122.638 119.950 -0.120 0.000 2.375 116 F HA 0.232 4.740 4.527 -0.031 0.000 0.361 116 F C 0.184 175.638 175.800 -0.577 0.000 1.117 116 F CA -0.771 57.036 58.000 -0.321 0.000 1.037 116 F CB 1.496 40.327 39.000 -0.282 0.000 1.192 116 F HN 0.009 nan 8.300 nan 0.000 0.452 117 V N 3.533 123.037 119.914 -0.682 0.000 2.383 117 V HA 0.259 4.360 4.120 -0.032 0.000 0.275 117 V C 0.121 175.966 176.094 -0.416 0.000 1.036 117 V CA -0.616 61.153 62.300 -0.886 0.000 0.889 117 V CB 1.336 32.446 31.823 -1.188 0.000 0.985 117 V HN 0.686 nan 8.190 nan 0.000 0.459 118 T N 6.882 121.245 114.554 -0.318 0.000 2.737 118 T HA 0.341 4.672 4.350 -0.032 0.000 0.296 118 T C 1.454 176.177 174.700 0.038 0.000 0.922 118 T CA -0.067 61.998 62.100 -0.060 0.000 1.079 118 T CB 0.625 69.501 68.868 0.014 0.000 0.892 118 T HN 0.426 nan 8.240 nan 0.000 0.514 119 I N 1.793 122.463 120.570 0.168 0.000 2.252 119 I HA -0.059 4.092 4.170 -0.032 0.000 0.245 119 I C 0.439 176.844 176.117 0.481 0.000 1.102 119 I CA 1.206 62.629 61.300 0.206 0.000 1.385 119 I CB 0.079 38.138 38.000 0.098 0.000 1.064 119 I HN 0.553 nan 8.210 nan 0.000 0.414 120 Y N 0.066 120.618 120.300 0.420 0.000 2.332 120 Y HA 0.340 4.871 4.550 -0.032 0.000 0.326 120 Y C -0.338 175.811 175.900 0.416 0.000 0.978 120 Y CA -0.960 57.475 58.100 0.558 0.000 1.205 120 Y CB 0.696 39.593 38.460 0.729 0.000 1.131 120 Y HN 0.026 nan 8.280 nan 0.000 0.462 121 H N 6.244 125.237 119.070 -0.129 0.000 2.591 121 H HA 0.220 4.757 4.556 -0.032 0.000 0.241 121 H C -0.856 174.247 175.328 -0.376 0.000 1.292 121 H CA -0.189 55.666 56.048 -0.322 0.000 1.022 121 H CB 0.053 29.679 29.762 -0.226 0.000 1.875 121 H HN 0.836 nan 8.280 nan 0.000 0.570 122 W N -0.340 120.418 121.300 -0.904 0.000 0.880 122 W HA -0.208 4.434 4.660 -0.031 0.000 0.231 122 W C -0.338 176.190 176.519 0.016 0.000 0.964 122 W CA 0.607 57.654 57.345 -0.498 0.000 0.361 122 W CB -2.022 27.253 29.460 -0.308 0.000 1.967 122 W HN 0.550 nan 8.180 nan 0.000 1.083 123 D N 1.618 122.189 120.400 0.285 0.000 2.741 123 D HA 0.400 5.021 4.640 -0.032 0.000 0.233 123 D C 0.363 176.952 176.300 0.481 0.000 1.160 123 D CA -0.261 54.001 54.000 0.436 0.000 1.003 123 D CB -0.428 40.611 40.800 0.397 0.000 1.064 123 D HN 0.072 nan 8.370 nan 0.000 0.503 124 L N 1.121 122.696 121.223 0.586 0.000 2.514 124 L HA 0.198 4.519 4.340 -0.032 0.000 0.280 124 L C -2.312 174.554 176.870 -0.007 0.000 1.223 124 L CA -1.170 53.861 54.840 0.319 0.000 0.864 124 L CB 0.214 42.412 42.059 0.233 0.000 1.118 124 L HN 0.027 nan 8.230 nan 0.000 0.494 125 P HA -0.046 nan 4.420 nan 0.000 0.264 125 P C 0.120 177.300 177.300 -0.200 0.000 1.193 125 P CA 0.211 63.132 63.100 -0.299 0.000 0.763 125 P CB 0.251 31.586 31.700 -0.608 0.000 0.810 126 F N 5.049 124.896 119.950 -0.172 0.000 2.120 126 F HA -0.293 4.215 4.527 -0.032 0.000 0.300 126 F C 2.139 177.826 175.800 -0.189 0.000 1.095 126 F CA 2.195 60.114 58.000 -0.135 0.000 1.249 126 F CB -0.768 38.189 39.000 -0.070 0.000 0.995 126 F HN 0.368 nan 8.300 nan 0.000 0.480 127 A N 0.121 122.826 122.820 -0.193 0.000 1.986 127 A HA -0.188 4.113 4.320 -0.032 0.000 0.220 127 A C 2.281 179.579 177.584 -0.476 0.000 1.171 127 A CA 2.010 53.860 52.037 -0.311 0.000 0.640 127 A CB -1.053 17.797 19.000 -0.250 0.000 0.811 127 A HN 0.521 nan 8.150 nan 0.000 0.451 128 L N -1.859 119.027 121.223 -0.562 0.000 2.249 128 L HA -0.075 4.246 4.340 -0.032 0.000 0.207 128 L C 2.668 179.261 176.870 -0.462 0.000 1.090 128 L CA 0.992 55.405 54.840 -0.712 0.000 0.802 128 L CB -0.374 41.159 42.059 -0.878 0.000 0.947 128 L HN 0.387 nan 8.230 nan 0.000 0.453 129 Q N 1.102 120.646 119.800 -0.426 0.000 2.096 129 Q HA -0.187 4.134 4.340 -0.032 0.000 0.204 129 Q C 2.154 177.932 176.000 -0.371 0.000 0.982 129 Q CA 1.774 57.366 55.803 -0.351 0.000 0.850 129 Q CB -0.409 28.108 28.738 -0.369 0.000 0.901 129 Q HN 0.447 nan 8.270 nan 0.000 0.422 130 L N 0.160 121.068 121.223 -0.525 0.000 2.187 130 L HA -0.183 4.138 4.340 -0.032 0.000 0.213 130 L C 1.500 178.240 176.870 -0.218 0.000 1.100 130 L CA 1.280 55.888 54.840 -0.388 0.000 0.765 130 L CB -0.397 41.426 42.059 -0.392 0.000 0.904 130 L HN 0.161 nan 8.230 nan 0.000 0.437 131 K N -0.185 120.095 120.400 -0.201 0.000 2.446 131 K HA 0.256 4.557 4.320 -0.032 0.000 0.203 131 K C 1.134 177.783 176.600 0.082 0.000 1.027 131 K CA 0.664 56.925 56.287 -0.044 0.000 1.166 131 K CB 0.934 33.405 32.500 -0.047 0.000 0.869 131 K HN 0.346 nan 8.250 nan 0.000 0.504 132 G N 0.888 109.691 108.800 0.005 0.000 2.232 132 G HA2 -0.284 3.657 3.960 -0.032 0.000 0.226 132 G HA3 -0.284 3.657 3.960 -0.032 0.000 0.226 132 G C 0.703 175.634 174.900 0.051 0.000 0.996 132 G CA 0.111 45.234 45.100 0.037 0.000 0.626 132 G HN 0.606 nan 8.290 nan 0.000 0.509 133 G N -0.242 108.596 108.800 0.062 0.000 2.591 133 G HA2 -0.365 3.576 3.960 -0.032 0.000 0.298 133 G HA3 -0.365 3.576 3.960 -0.032 0.000 0.298 133 G C 0.921 175.748 174.900 -0.120 0.000 1.195 133 G CA 1.188 46.251 45.100 -0.062 0.000 0.989 133 G HN 1.112 nan 8.290 nan 0.000 0.551 134 W N 1.531 122.855 121.300 0.040 0.000 2.699 134 W HA 0.388 5.029 4.660 -0.032 0.000 0.249 134 W C 2.891 179.318 176.519 -0.153 0.000 1.280 134 W CA 1.166 58.454 57.345 -0.095 0.000 1.345 134 W CB -0.180 29.173 29.460 -0.178 0.000 1.128 134 W HN 0.723 nan 8.180 nan 0.000 0.642 135 A N -0.033 122.811 122.820 0.040 0.000 2.066 135 A HA -0.096 4.205 4.320 -0.032 0.000 0.218 135 A C 1.141 178.724 177.584 -0.001 0.000 1.157 135 A CA 0.694 52.733 52.037 0.003 0.000 0.670 135 A CB -0.463 18.549 19.000 0.020 0.000 0.804 135 A HN 0.098 nan 8.150 nan 0.000 0.453 136 N N 0.069 118.746 118.700 -0.039 0.000 2.422 136 N HA 0.155 4.876 4.740 -0.032 0.000 0.264 136 N C 0.801 176.181 175.510 -0.216 0.000 1.063 136 N CA -0.206 52.777 53.050 -0.112 0.000 0.959 136 N CB 0.680 39.100 38.487 -0.112 0.000 1.087 136 N HN 0.274 nan 8.380 nan 0.000 0.483 137 R N 2.078 122.492 120.500 -0.144 0.000 2.170 137 R HA -0.153 4.168 4.340 -0.032 0.000 0.242 137 R C 1.125 177.252 176.300 -0.288 0.000 1.145 137 R CA 1.334 57.354 56.100 -0.134 0.000 0.984 137 R CB 0.128 30.391 30.300 -0.061 0.000 0.869 137 R HN 0.699 nan 8.270 nan 0.000 0.455 138 E N 0.450 120.366 120.200 -0.472 0.000 2.338 138 E HA -0.169 4.162 4.350 -0.032 0.000 0.197 138 E C 1.744 177.528 176.600 -1.361 0.000 1.007 138 E CA 0.379 56.328 56.400 -0.752 0.000 0.849 138 E CB -0.050 29.249 29.700 -0.668 0.000 0.774 138 E HN 0.337 nan 8.360 nan 0.000 0.506 139 I N 0.154 119.937 120.570 -1.311 0.000 2.530 139 I HA -0.273 3.878 4.170 -0.032 0.000 0.257 139 I C 2.062 178.020 176.117 -0.266 0.000 1.179 139 I CA 1.025 61.785 61.300 -0.899 0.000 1.440 139 I CB -0.018 37.663 38.000 -0.533 0.000 1.087 139 I HN 0.127 nan 8.210 nan 0.000 0.440 140 A N 0.333 123.027 122.820 -0.210 0.000 1.933 140 A HA -0.238 4.063 4.320 -0.032 0.000 0.218 140 A C 1.928 179.532 177.584 0.033 0.000 1.175 140 A CA 2.125 54.157 52.037 -0.009 0.000 0.628 140 A CB -0.616 18.366 19.000 -0.030 0.000 0.814 140 A HN 0.491 nan 8.150 nan 0.000 0.444 141 D N -0.933 119.414 120.400 -0.089 0.000 2.123 141 D HA -0.139 4.482 4.640 -0.032 0.000 0.200 141 D C 1.794 178.210 176.300 0.194 0.000 0.976 141 D CA 0.926 54.933 54.000 0.012 0.000 0.831 141 D CB -0.431 40.354 40.800 -0.025 0.000 0.974 141 D HN 0.680 nan 8.370 nan 0.000 0.469 142 W N 0.764 122.158 121.300 0.156 0.000 2.358 142 W HA -0.100 4.541 4.660 -0.032 0.000 0.303 142 W C 2.243 178.966 176.519 0.340 0.000 1.208 142 W CA -0.074 57.419 57.345 0.247 0.000 1.274 142 W CB -1.550 28.062 29.460 0.253 0.000 1.138 142 W HN -0.041 nan 8.180 nan 0.000 0.515 143 F N 1.118 121.284 119.950 0.360 0.000 2.163 143 F HA 0.007 4.515 4.527 -0.032 0.000 0.297 143 F C 2.403 178.194 175.800 -0.016 0.000 1.094 143 F CA 1.896 59.974 58.000 0.130 0.000 1.290 143 F CB -0.850 38.252 39.000 0.169 0.000 1.017 143 F HN -0.160 nan 8.300 nan 0.000 0.483 144 A N 0.039 122.896 122.820 0.062 0.000 1.892 144 A HA -0.298 4.003 4.320 -0.032 0.000 0.218 144 A C 2.263 179.763 177.584 -0.141 0.000 1.188 144 A CA 2.068 54.066 52.037 -0.066 0.000 0.631 144 A CB -1.138 17.879 19.000 0.028 0.000 0.822 144 A HN 0.576 nan 8.150 nan 0.000 0.447 145 E N -1.753 118.438 120.200 -0.015 0.000 2.077 145 E HA -0.244 4.087 4.350 -0.032 0.000 0.193 145 E C 1.914 178.461 176.600 -0.089 0.000 0.989 145 E CA 1.452 57.847 56.400 -0.009 0.000 0.800 145 E CB -0.389 29.377 29.700 0.110 0.000 0.746 145 E HN 0.663 nan 8.360 nan 0.000 0.452 146 Y N 1.724 121.848 120.300 -0.294 0.000 2.070 146 Y HA -0.220 4.311 4.550 -0.032 0.000 0.280 146 Y C 2.455 177.935 175.900 -0.699 0.000 1.148 146 Y CA 2.025 59.800 58.100 -0.542 0.000 1.125 146 Y CB -0.838 36.984 38.460 -1.063 0.000 0.975 146 Y HN 0.009 nan 8.280 nan 0.000 0.492 147 S N 0.754 115.741 115.700 -1.188 0.000 2.374 147 S HA -0.271 4.180 4.470 -0.032 0.000 0.227 147 S C 2.121 175.860 174.600 -1.436 0.000 1.037 147 S CA 1.608 58.896 58.200 -1.519 0.000 1.024 147 S CB -0.524 61.894 63.200 -1.303 0.000 0.861 147 S HN 0.551 nan 8.310 nan 0.000 0.456 148 R N 1.055 121.117 120.500 -0.730 0.000 2.091 148 R HA -0.108 4.213 4.340 -0.032 0.000 0.238 148 R C 2.026 178.103 176.300 -0.370 0.000 1.136 148 R CA 1.570 57.438 56.100 -0.387 0.000 0.959 148 R CB -0.515 29.680 30.300 -0.175 0.000 0.856 148 R HN 0.280 nan 8.270 nan 0.000 0.437 149 V N 1.632 121.329 119.914 -0.361 0.000 2.343 149 V HA -0.253 3.848 4.120 -0.032 0.000 0.247 149 V C 2.440 178.309 176.094 -0.374 0.000 1.051 149 V CA 1.770 63.908 62.300 -0.271 0.000 1.036 149 V CB -0.404 31.331 31.823 -0.147 0.000 0.654 149 V HN 0.358 nan 8.190 nan 0.000 0.451 150 L N -1.308 119.601 121.223 -0.523 0.000 2.083 150 L HA -0.171 4.150 4.340 -0.032 0.000 0.209 150 L C 2.498 179.234 176.870 -0.223 0.000 1.083 150 L CA 1.564 56.173 54.840 -0.385 0.000 0.752 150 L CB -0.692 41.135 42.059 -0.387 0.000 0.899 150 L HN 0.273 nan 8.230 nan 0.000 0.433 151 F N 0.431 120.140 119.950 -0.401 0.000 2.206 151 F HA -0.119 4.389 4.527 -0.032 0.000 0.298 151 F C 2.565 178.229 175.800 -0.228 0.000 1.090 151 F CA 0.773 58.516 58.000 -0.429 0.000 1.323 151 F CB -0.784 37.911 39.000 -0.507 0.000 1.028 151 F HN 0.111 nan 8.300 nan 0.000 0.492 152 E N -0.315 119.850 120.200 -0.058 0.000 2.152 152 E HA -0.131 4.200 4.350 -0.032 0.000 0.192 152 E C 1.858 178.407 176.600 -0.084 0.000 0.983 152 E CA 0.716 57.073 56.400 -0.071 0.000 0.818 152 E CB -0.124 29.521 29.700 -0.092 0.000 0.758 152 E HN 0.397 nan 8.360 nan 0.000 0.467 153 N N -0.631 117.946 118.700 -0.205 0.000 2.402 153 N HA -0.007 4.714 4.740 -0.032 0.000 0.174 153 N C 0.743 176.176 175.510 -0.129 0.000 1.027 153 N CA 0.754 53.614 53.050 -0.317 0.000 0.891 153 N CB 0.349 38.407 38.487 -0.715 0.000 1.016 153 N HN 0.095 nan 8.380 nan 0.000 0.439 154 F N -0.669 119.414 119.950 0.222 0.000 2.746 154 F HA 0.369 4.878 4.527 -0.031 0.000 0.313 154 F C 2.160 178.188 175.800 0.379 0.000 1.095 154 F CA -0.501 57.678 58.000 0.299 0.000 1.224 154 F CB -0.550 38.683 39.000 0.389 0.000 1.060 154 F HN -0.133 nan 8.300 nan 0.000 0.584 155 G N 0.628 109.730 108.800 0.503 0.000 2.598 155 G HA2 -0.190 3.751 3.960 -0.032 0.000 0.215 155 G HA3 -0.190 3.751 3.960 -0.032 0.000 0.215 155 G C 1.346 176.384 174.900 0.231 0.000 1.131 155 G CA 1.014 46.361 45.100 0.411 0.000 0.785 155 G HN 0.389 nan 8.290 nan 0.000 0.539 156 D N 0.699 121.212 120.400 0.189 0.000 2.219 156 D HA -0.075 4.546 4.640 -0.032 0.000 0.205 156 D C 2.192 178.575 176.300 0.138 0.000 0.970 156 D CA 0.712 54.787 54.000 0.124 0.000 0.851 156 D CB -0.188 40.674 40.800 0.103 0.000 0.943 156 D HN 0.363 nan 8.370 nan 0.000 0.488 157 R N -0.260 120.353 120.500 0.188 0.000 2.194 157 R HA 0.264 4.585 4.340 -0.032 0.000 0.194 157 R C 0.297 176.678 176.300 0.134 0.000 0.985 157 R CA -0.047 56.141 56.100 0.146 0.000 1.104 157 R CB 0.835 31.216 30.300 0.136 0.000 1.092 157 R HN -0.053 nan 8.270 nan 0.000 0.555 158 V N 2.550 122.572 119.914 0.180 0.000 2.498 158 V HA 0.154 4.255 4.120 -0.032 0.000 0.279 158 V C 0.646 176.872 176.094 0.221 0.000 1.048 158 V CA 0.147 62.462 62.300 0.026 0.000 0.967 158 V CB 1.595 33.230 31.823 -0.313 0.000 0.988 158 V HN 0.200 nan 8.190 nan 0.000 0.473 159 K N 2.527 122.964 120.400 0.062 0.000 2.477 159 K HA 0.291 4.592 4.320 -0.032 0.000 0.208 159 K C -0.166 176.512 176.600 0.130 0.000 1.117 159 K CA -0.033 56.385 56.287 0.219 0.000 1.039 159 K CB 0.666 33.236 32.500 0.115 0.000 0.937 159 K HN 0.560 nan 8.250 nan 0.000 0.570 160 N N 0.294 118.821 118.700 -0.288 0.000 2.483 160 N HA 0.221 4.942 4.740 -0.032 0.000 0.267 160 N C -1.319 173.814 175.510 -0.628 0.000 0.998 160 N CA -0.274 52.412 53.050 -0.607 0.000 0.918 160 N CB 1.083 38.621 38.487 -1.583 0.000 1.215 160 N HN -0.082 nan 8.380 nan 0.000 0.500 161 W N 2.106 123.279 121.300 -0.212 0.000 2.936 161 W HA 0.604 5.246 4.660 -0.031 0.000 0.338 161 W C -0.252 176.213 176.519 -0.089 0.000 1.121 161 W CA -0.516 56.746 57.345 -0.138 0.000 1.209 161 W CB 1.471 30.839 29.460 -0.153 0.000 1.420 161 W HN 0.185 nan 8.180 nan 0.000 0.516 162 I N 2.196 122.870 120.570 0.172 0.000 2.466 162 I HA 0.195 4.346 4.170 -0.032 0.000 0.289 162 I C 1.158 177.343 176.117 0.113 0.000 1.026 162 I CA -0.519 60.817 61.300 0.059 0.000 1.078 162 I CB 2.317 40.340 38.000 0.038 0.000 1.249 162 I HN 0.627 nan 8.210 nan 0.000 0.429 163 T N 4.178 118.788 114.554 0.094 0.000 2.698 163 T HA 0.145 4.476 4.350 -0.032 0.000 0.260 163 T C 0.578 175.461 174.700 0.305 0.000 1.044 163 T CA 0.799 63.069 62.100 0.284 0.000 1.149 163 T CB -0.013 69.082 68.868 0.379 0.000 0.864 163 T HN 0.342 nan 8.240 nan 0.000 0.419 164 L N 1.484 122.749 121.223 0.071 0.000 2.386 164 L HA 0.536 4.857 4.340 -0.032 0.000 0.271 164 L C -0.847 175.952 176.870 -0.118 0.000 0.993 164 L CA -1.077 53.777 54.840 0.024 0.000 0.819 164 L CB 1.937 43.891 42.059 -0.174 0.000 1.294 164 L HN 0.125 nan 8.230 nan 0.000 0.414 165 N N 2.116 120.775 118.700 -0.069 0.000 2.414 165 N HA 0.149 4.870 4.740 -0.032 0.000 0.256 165 N C -0.640 174.841 175.510 -0.049 0.000 1.029 165 N CA -0.089 52.825 53.050 -0.226 0.000 0.948 165 N CB 0.477 38.563 38.487 -0.668 0.000 1.102 165 N HN 0.589 nan 8.380 nan 0.000 0.496 166 E N 1.882 122.017 120.200 -0.109 0.000 2.240 166 E HA -0.170 4.161 4.350 -0.032 0.000 0.194 166 E C -1.758 174.816 176.600 -0.043 0.000 1.385 166 E CA 0.053 56.468 56.400 0.026 0.000 0.686 166 E CB -0.631 29.190 29.700 0.202 0.000 1.125 166 E HN 0.679 nan 8.360 nan 0.000 0.359 167 P HA -0.217 nan 4.420 nan 0.000 0.219 167 P C 1.285 178.492 177.300 -0.156 0.000 1.146 167 P CA 1.240 64.106 63.100 -0.390 0.000 0.808 167 P CB -0.092 31.129 31.700 -0.800 0.000 0.779 168 W N 1.033 122.255 121.300 -0.131 0.000 2.338 168 W HA -0.192 4.449 4.660 -0.031 0.000 0.304 168 W C 2.032 178.404 176.519 -0.245 0.000 1.212 168 W CA 1.463 58.780 57.345 -0.046 0.000 1.264 168 W CB -0.861 28.577 29.460 -0.037 0.000 1.142 168 W HN -0.295 nan 8.180 nan 0.000 0.512 169 V N -0.031 119.848 119.914 -0.057 0.000 2.307 169 V HA -0.305 3.796 4.120 -0.032 0.000 0.245 169 V C 2.166 177.875 176.094 -0.642 0.000 1.045 169 V CA 1.779 63.868 62.300 -0.352 0.000 1.024 169 V CB -1.287 30.418 31.823 -0.197 0.000 0.651 169 V HN 0.113 nan 8.190 nan 0.000 0.449 170 V N 0.506 120.046 119.914 -0.623 0.000 2.250 170 V HA -0.343 3.758 4.120 -0.032 0.000 0.250 170 V C 2.659 178.524 176.094 -0.381 0.000 1.060 170 V CA 2.506 64.459 62.300 -0.579 0.000 1.030 170 V CB -1.197 30.324 31.823 -0.504 0.000 0.643 170 V HN 0.578 nan 8.190 nan 0.000 0.445 171 A N -0.388 122.169 122.820 -0.439 0.000 1.843 171 A HA -0.050 4.251 4.320 -0.032 0.000 0.213 171 A C 2.114 179.391 177.584 -0.513 0.000 1.202 171 A CA 1.592 53.383 52.037 -0.411 0.000 0.607 171 A CB -0.372 18.359 19.000 -0.449 0.000 0.847 171 A HN 0.394 nan 8.150 nan 0.000 0.445 172 I N -0.116 119.907 120.570 -0.910 0.000 2.400 172 I HA -0.082 4.069 4.170 -0.032 0.000 0.248 172 I C 2.380 177.819 176.117 -1.130 0.000 1.109 172 I CA 1.047 61.642 61.300 -1.175 0.000 1.425 172 I CB -1.137 35.754 38.000 -1.848 0.000 1.094 172 I HN 0.116 nan 8.210 nan 0.000 0.425 173 V N 1.147 120.469 119.914 -0.988 0.000 2.591 173 V HA -0.025 4.076 4.120 -0.032 0.000 0.249 173 V C 2.557 178.355 176.094 -0.493 0.000 1.053 173 V CA 1.682 63.592 62.300 -0.650 0.000 1.068 173 V CB -1.167 30.272 31.823 -0.640 0.000 0.689 173 V HN 0.474 nan 8.190 nan 0.000 0.462 174 G N -1.015 107.484 108.800 -0.502 0.000 2.453 174 G HA2 -0.130 3.811 3.960 -0.032 0.000 0.215 174 G HA3 -0.130 3.811 3.960 -0.032 0.000 0.215 174 G C 1.169 175.696 174.900 -0.622 0.000 1.147 174 G CA 0.612 45.391 45.100 -0.536 0.000 0.802 174 G HN 0.661 nan 8.290 nan 0.000 0.535 175 H N -2.136 116.729 119.070 -0.342 0.000 3.241 175 H HA 0.342 4.879 4.556 -0.032 0.000 0.260 175 H C 1.533 176.710 175.328 -0.252 0.000 1.084 175 H CA -0.236 55.662 56.048 -0.250 0.000 1.203 175 H CB 0.775 30.407 29.762 -0.217 0.000 1.524 175 H HN 0.240 nan 8.280 nan 0.000 0.521 176 L N -0.880 120.184 121.223 -0.266 0.000 2.433 176 L HA 0.132 4.453 4.340 -0.032 0.000 0.200 176 L C 0.970 177.792 176.870 -0.079 0.000 1.059 176 L CA 1.148 55.843 54.840 -0.242 0.000 0.835 176 L CB -0.224 41.583 42.059 -0.420 0.000 1.076 176 L HN 0.041 nan 8.230 nan 0.000 0.481 177 Y N 0.823 121.025 120.300 -0.163 0.000 2.475 177 Y HA 0.393 4.924 4.550 -0.032 0.000 0.289 177 Y C 2.012 177.859 175.900 -0.089 0.000 1.121 177 Y CA -0.025 58.003 58.100 -0.119 0.000 1.257 177 Y CB -1.017 37.357 38.460 -0.144 0.000 1.026 177 Y HN 0.298 nan 8.280 nan 0.000 0.555 178 G N -0.290 108.515 108.800 0.007 0.000 2.168 178 G HA2 -0.289 3.652 3.960 -0.032 0.000 0.257 178 G HA3 -0.289 3.652 3.960 -0.032 0.000 0.257 178 G C 1.008 175.968 174.900 0.100 0.000 0.997 178 G CA 0.624 45.729 45.100 0.007 0.000 0.708 178 G HN 0.310 nan 8.290 nan 0.000 0.520 179 V N -0.650 119.307 119.914 0.072 0.000 3.174 179 V HA 0.186 4.287 4.120 -0.032 0.000 0.254 179 V C 1.273 177.558 176.094 0.319 0.000 1.120 179 V CA 1.426 63.845 62.300 0.198 0.000 1.114 179 V CB -0.154 31.735 31.823 0.110 0.000 0.756 179 V HN 0.656 nan 8.190 nan 0.000 0.467 180 H N -1.412 117.536 119.070 -0.203 0.000 2.710 180 H HA 0.670 5.207 4.556 -0.032 0.000 0.361 180 H C 0.192 174.639 175.328 -1.468 0.000 1.175 180 H CA -0.655 55.062 56.048 -0.552 0.000 1.206 180 H CB 1.640 31.231 29.762 -0.285 0.000 1.750 180 H HN 0.306 nan 8.280 nan 0.000 0.553 181 A N 2.046 123.608 122.820 -2.095 0.000 2.531 181 A HA 0.050 4.351 4.320 -0.032 0.000 0.236 181 A C -1.644 175.438 177.584 -0.838 0.000 1.062 181 A CA -0.899 50.091 52.037 -1.746 0.000 0.760 181 A CB -0.151 17.855 19.000 -1.657 0.000 0.995 181 A HN 0.594 nan 8.150 nan 0.000 0.501 182 P HA 0.109 nan 4.420 nan 0.000 0.253 182 P C 0.715 177.804 177.300 -0.351 0.000 1.260 182 P CA 0.956 63.774 63.100 -0.469 0.000 0.800 182 P CB -0.015 31.533 31.700 -0.253 0.000 1.162 183 G N 0.368 108.885 108.800 -0.473 0.000 2.212 183 G HA2 -0.276 3.665 3.960 -0.032 0.000 0.255 183 G HA3 -0.276 3.665 3.960 -0.032 0.000 0.255 183 G C -0.270 174.604 174.900 -0.043 0.000 1.062 183 G CA 0.133 45.189 45.100 -0.074 0.000 0.815 183 G HN 0.434 nan 8.290 nan 0.000 0.497 184 M N -0.375 119.133 119.600 -0.153 0.000 2.444 184 M HA 0.734 5.195 4.480 -0.032 0.000 0.319 184 M C 0.463 176.733 176.300 -0.049 0.000 1.183 184 M CA -0.809 54.448 55.300 -0.073 0.000 1.032 184 M CB 0.860 33.426 32.600 -0.056 0.000 1.569 184 M HN 0.116 nan 8.290 nan 0.000 0.468 185 R N 2.675 123.168 120.500 -0.011 0.000 2.547 185 R HA 0.273 4.594 4.340 -0.032 0.000 0.280 185 R C -1.674 174.627 176.300 0.002 0.000 1.630 185 R CA -0.425 55.673 56.100 -0.002 0.000 1.470 185 R CB 0.493 30.805 30.300 0.020 0.000 1.178 185 R HN 0.578 nan 8.270 nan 0.000 0.591 186 D N 2.596 122.993 120.400 -0.005 0.000 2.616 186 D HA 0.096 4.717 4.640 -0.032 0.000 0.238 186 D C 0.290 176.584 176.300 -0.010 0.000 1.354 186 D CA -0.467 53.543 54.000 0.017 0.000 0.970 186 D CB 1.634 42.457 40.800 0.038 0.000 1.369 186 D HN 0.331 nan 8.370 nan 0.000 0.585 187 I N 3.647 124.187 120.570 -0.051 0.000 2.546 187 I HA -0.198 3.953 4.170 -0.032 0.000 0.255 187 I C 0.975 176.975 176.117 -0.196 0.000 1.163 187 I CA 0.890 62.047 61.300 -0.239 0.000 1.457 187 I CB 0.160 37.812 38.000 -0.581 0.000 1.092 187 I HN 0.397 nan 8.210 nan 0.000 0.434 188 Y N -0.327 119.889 120.300 -0.141 0.000 2.184 188 Y HA -0.167 4.364 4.550 -0.032 0.000 0.290 188 Y C 2.463 178.363 175.900 0.000 0.000 1.129 188 Y CA 1.367 59.464 58.100 -0.004 0.000 1.144 188 Y CB -1.044 37.429 38.460 0.021 0.000 0.995 188 Y HN -0.078 nan 8.280 nan 0.000 0.513 189 V N 0.042 120.032 119.914 0.128 0.000 2.287 189 V HA -0.359 3.741 4.120 -0.032 0.000 0.248 189 V C 2.553 178.592 176.094 -0.091 0.000 1.053 189 V CA 1.803 64.120 62.300 0.029 0.000 1.027 189 V CB -1.447 30.403 31.823 0.044 0.000 0.646 189 V HN 0.469 nan 8.190 nan 0.000 0.447 190 A N -0.576 122.164 122.820 -0.134 0.000 1.908 190 A HA -0.230 4.071 4.320 -0.032 0.000 0.218 190 A C 2.021 179.365 177.584 -0.401 0.000 1.181 190 A CA 2.130 53.975 52.037 -0.320 0.000 0.627 190 A CB -0.728 18.028 19.000 -0.407 0.000 0.818 190 A HN 0.497 nan 8.150 nan 0.000 0.445 191 F N -0.647 119.201 119.950 -0.171 0.000 2.367 191 F HA 0.048 4.556 4.527 -0.032 0.000 0.298 191 F C 2.468 178.204 175.800 -0.108 0.000 1.094 191 F CA 1.071 58.972 58.000 -0.165 0.000 1.409 191 F CB -0.145 38.737 39.000 -0.196 0.000 1.064 191 F HN 0.087 nan 8.300 nan 0.000 0.528 192 R N -0.075 120.468 120.500 0.072 0.000 2.092 192 R HA -0.100 4.221 4.340 -0.032 0.000 0.231 192 R C 2.451 178.779 176.300 0.047 0.000 1.119 192 R CA 1.144 57.292 56.100 0.079 0.000 0.970 192 R CB -0.650 29.691 30.300 0.067 0.000 0.864 192 R HN 0.246 nan 8.270 nan 0.000 0.440 193 A N 0.644 123.403 122.820 -0.101 0.000 1.902 193 A HA -0.133 4.168 4.320 -0.032 0.000 0.217 193 A C 2.321 179.844 177.584 -0.102 0.000 1.181 193 A CA 1.476 53.416 52.037 -0.162 0.000 0.623 193 A CB -0.650 18.050 19.000 -0.499 0.000 0.818 193 A HN 0.114 nan 8.150 nan 0.000 0.443 194 V N -0.417 119.433 119.914 -0.107 0.000 2.252 194 V HA -0.348 3.753 4.120 -0.032 0.000 0.249 194 V C 2.508 178.716 176.094 0.191 0.000 1.056 194 V CA 2.738 65.050 62.300 0.019 0.000 1.022 194 V CB -1.028 30.732 31.823 -0.106 0.000 0.641 194 V HN 0.834 nan 8.190 nan 0.000 0.445 195 H N 0.545 119.685 119.070 0.118 0.000 2.326 195 H HA -0.086 4.451 4.556 -0.032 0.000 0.301 195 H C 2.228 177.654 175.328 0.163 0.000 1.081 195 H CA 1.928 58.106 56.048 0.216 0.000 1.334 195 H CB -0.120 29.767 29.762 0.210 0.000 1.385 195 H HN 0.343 nan 8.280 nan 0.000 0.504 196 N N 0.157 118.939 118.700 0.137 0.000 2.289 196 N HA -0.113 4.608 4.740 -0.032 0.000 0.184 196 N C 2.032 177.599 175.510 0.096 0.000 1.016 196 N CA 0.823 53.930 53.050 0.094 0.000 0.872 196 N CB -0.220 38.360 38.487 0.156 0.000 0.973 196 N HN 0.375 nan 8.380 nan 0.000 0.433 197 L N 0.482 121.711 121.223 0.010 0.000 2.017 197 L HA -0.118 4.203 4.340 -0.032 0.000 0.208 197 L C 2.221 179.064 176.870 -0.045 0.000 1.073 197 L CA 0.869 55.592 54.840 -0.195 0.000 0.745 197 L CB -0.351 41.505 42.059 -0.338 0.000 0.894 197 L HN 0.124 nan 8.230 nan 0.000 0.432 198 L N -0.871 120.398 121.223 0.077 0.000 2.046 198 L HA -0.206 4.115 4.340 -0.032 0.000 0.208 198 L C 2.812 179.726 176.870 0.074 0.000 1.077 198 L CA 1.264 56.180 54.840 0.127 0.000 0.747 198 L CB -0.349 41.783 42.059 0.123 0.000 0.896 198 L HN 0.192 nan 8.230 nan 0.000 0.432 199 R N -0.501 119.979 120.500 -0.033 0.000 2.075 199 R HA -0.087 4.234 4.340 -0.032 0.000 0.232 199 R C 2.404 178.724 176.300 0.034 0.000 1.126 199 R CA 1.201 57.278 56.100 -0.037 0.000 0.963 199 R CB -0.417 29.832 30.300 -0.084 0.000 0.858 199 R HN 0.332 nan 8.270 nan 0.000 0.435 200 A N 0.652 123.514 122.820 0.070 0.000 1.898 200 A HA -0.228 4.073 4.320 -0.032 0.000 0.216 200 A C 1.948 179.652 177.584 0.200 0.000 1.181 200 A CA 1.804 53.928 52.037 0.146 0.000 0.620 200 A CB -0.748 18.316 19.000 0.107 0.000 0.819 200 A HN 0.494 nan 8.150 nan 0.000 0.442 201 H N 0.264 119.333 119.070 -0.001 0.000 2.319 201 H HA -0.047 4.490 4.556 -0.032 0.000 0.297 201 H C 2.001 177.374 175.328 0.075 0.000 1.097 201 H CA 2.369 58.446 56.048 0.047 0.000 1.285 201 H CB -0.368 29.364 29.762 -0.049 0.000 1.368 201 H HN 0.352 nan 8.280 nan 0.000 0.495 202 A N 1.071 123.739 122.820 -0.254 0.000 1.930 202 A HA -0.097 4.204 4.320 -0.032 0.000 0.217 202 A C 2.432 179.924 177.584 -0.154 0.000 1.175 202 A CA 1.257 53.116 52.037 -0.296 0.000 0.627 202 A CB -0.339 18.603 19.000 -0.097 0.000 0.815 202 A HN 0.384 nan 8.150 nan 0.000 0.443 203 R N -0.371 120.109 120.500 -0.033 0.000 2.092 203 R HA -0.049 4.272 4.340 -0.032 0.000 0.231 203 R C 2.423 178.738 176.300 0.024 0.000 1.119 203 R CA 1.299 57.406 56.100 0.011 0.000 0.970 203 R CB -0.878 29.457 30.300 0.058 0.000 0.864 203 R HN 0.527 nan 8.270 nan 0.000 0.440 204 A N 0.662 123.524 122.820 0.071 0.000 1.877 204 A HA -0.108 4.193 4.320 -0.032 0.000 0.216 204 A C 2.458 180.083 177.584 0.070 0.000 1.186 204 A CA 1.504 53.585 52.037 0.074 0.000 0.620 204 A CB -0.574 18.523 19.000 0.162 0.000 0.822 204 A HN 0.094 nan 8.150 nan 0.000 0.443 205 V N 0.048 119.899 119.914 -0.104 0.000 2.295 205 V HA -0.250 3.851 4.120 -0.032 0.000 0.246 205 V C 2.641 178.710 176.094 -0.042 0.000 1.049 205 V CA 2.287 64.497 62.300 -0.149 0.000 1.024 205 V CB -0.929 30.706 31.823 -0.314 0.000 0.648 205 V HN 0.610 nan 8.190 nan 0.000 0.447 206 K N 0.142 120.507 120.400 -0.058 0.000 2.034 206 K HA -0.228 4.073 4.320 -0.032 0.000 0.214 206 K C 2.266 178.858 176.600 -0.014 0.000 1.051 206 K CA 1.972 58.239 56.287 -0.033 0.000 0.931 206 K CB -0.961 31.518 32.500 -0.035 0.000 0.715 206 K HN 0.657 nan 8.250 nan 0.000 0.446 207 V N -1.320 118.606 119.914 0.021 0.000 2.667 207 V HA -0.001 4.100 4.120 -0.032 0.000 0.252 207 V C 1.946 178.033 176.094 -0.011 0.000 1.065 207 V CA 2.171 64.488 62.300 0.029 0.000 1.083 207 V CB -0.867 30.990 31.823 0.057 0.000 0.692 207 V HN 0.489 nan 8.190 nan 0.000 0.468 208 F N 2.056 121.858 119.950 -0.248 0.000 2.102 208 F HA -0.054 4.454 4.527 -0.032 0.000 0.298 208 F C 2.556 178.092 175.800 -0.439 0.000 1.105 208 F CA 1.927 59.502 58.000 -0.708 0.000 1.239 208 F CB -0.217 38.283 39.000 -0.834 0.000 0.991 208 F HN 0.068 nan 8.300 nan 0.000 0.474 209 R N 1.093 121.510 120.500 -0.138 0.000 2.193 209 R HA -0.158 4.163 4.340 -0.032 0.000 0.229 209 R C 1.787 177.961 176.300 -0.211 0.000 1.110 209 R CA 1.603 57.607 56.100 -0.160 0.000 0.988 209 R CB -1.263 29.004 30.300 -0.054 0.000 0.871 209 R HN 0.637 nan 8.270 nan 0.000 0.458 210 E N -0.579 119.506 120.200 -0.192 0.000 2.447 210 E HA -0.015 4.316 4.350 -0.032 0.000 0.195 210 E C 0.962 177.442 176.600 -0.200 0.000 1.028 210 E CA 1.113 57.418 56.400 -0.159 0.000 0.876 210 E CB 0.122 29.763 29.700 -0.097 0.000 0.885 210 E HN 0.307 nan 8.360 nan 0.000 0.500 211 T N -2.221 112.148 114.554 -0.309 0.000 2.955 211 T HA 0.244 4.575 4.350 -0.032 0.000 0.251 211 T C 0.754 175.200 174.700 -0.424 0.000 1.002 211 T CA -0.201 61.722 62.100 -0.295 0.000 0.970 211 T CB 0.220 68.976 68.868 -0.187 0.000 1.091 211 T HN -0.014 nan 8.240 nan 0.000 0.495 215 G N -0.266 108.535 108.800 0.003 0.000 2.488 215 G HA2 0.582 4.523 3.960 -0.032 0.000 0.318 215 G HA3 0.582 4.523 3.960 -0.032 0.000 0.318 215 G C -0.290 174.878 174.900 0.446 0.000 1.188 215 G CA -0.291 44.963 45.100 0.258 0.000 0.944 215 G HN 0.416 nan 8.290 nan 0.000 0.495 216 K N -0.313 120.358 120.400 0.451 0.000 2.324 216 K HA 0.623 4.924 4.320 -0.032 0.000 0.253 216 K C -0.898 175.760 176.600 0.096 0.000 0.932 216 K CA -0.594 55.869 56.287 0.295 0.000 0.799 216 K CB 2.029 34.692 32.500 0.271 0.000 1.154 216 K HN 0.560 nan 8.250 nan 0.000 0.425 217 I N 0.948 121.387 120.570 -0.218 0.000 2.582 217 I HA 0.749 4.900 4.170 -0.032 0.000 0.292 217 I C 0.163 175.813 176.117 -0.779 0.000 1.066 217 I CA -0.292 60.660 61.300 -0.580 0.000 1.053 217 I CB 1.941 39.185 38.000 -1.260 0.000 1.241 217 I HN 0.823 nan 8.210 nan 0.000 0.421 218 G N 6.478 114.558 108.800 -1.199 0.000 3.058 218 G HA2 0.697 4.638 3.960 -0.032 0.000 0.282 218 G HA3 0.697 4.638 3.960 -0.032 0.000 0.282 218 G C -1.788 172.718 174.900 -0.657 0.000 1.248 218 G CA -0.595 43.679 45.100 -1.377 0.000 0.822 218 G HN 0.683 nan 8.290 nan 0.000 0.579 219 I N -1.147 119.072 120.570 -0.585 0.000 2.908 219 I HA 0.586 4.736 4.170 -0.032 0.000 0.300 219 I C -1.673 173.980 176.117 -0.774 0.000 1.385 219 I CA -0.857 60.094 61.300 -0.582 0.000 1.004 219 I CB 2.219 39.800 38.000 -0.698 0.000 1.309 219 I HN 0.380 nan 8.210 nan 0.000 0.449 220 V N 6.580 125.992 119.914 -0.838 0.000 2.487 220 V HA 0.553 4.654 4.120 -0.032 0.000 0.298 220 V C -1.041 174.593 176.094 -0.767 0.000 1.028 220 V CA -0.310 61.609 62.300 -0.635 0.000 0.860 220 V CB 1.633 33.282 31.823 -0.289 0.000 0.991 220 V HN 0.447 nan 8.190 nan 0.000 0.427 221 F N 3.858 123.804 119.950 -0.007 0.000 2.532 221 F HA 0.514 5.021 4.527 -0.032 0.000 0.321 221 F C 0.545 176.391 175.800 0.077 0.000 1.089 221 F CA -1.254 56.754 58.000 0.013 0.000 0.926 221 F CB 1.465 40.524 39.000 0.099 0.000 1.168 221 F HN 0.557 nan 8.300 nan 0.000 0.459 222 N N 2.440 121.295 118.700 0.259 0.000 2.530 222 N HA 0.291 5.012 4.740 -0.032 0.000 0.277 222 N C -1.240 174.368 175.510 0.164 0.000 1.168 222 N CA -0.308 52.852 53.050 0.183 0.000 0.979 222 N CB 1.113 39.670 38.487 0.117 0.000 1.141 222 N HN 0.656 nan 8.380 nan 0.000 0.459 223 N N -0.423 118.383 118.700 0.177 0.000 2.308 223 N HA 0.407 5.128 4.740 -0.032 0.000 0.283 223 N C -0.988 174.598 175.510 0.127 0.000 1.105 223 N CA -0.707 52.469 53.050 0.210 0.000 0.840 223 N CB 2.355 41.092 38.487 0.417 0.000 1.633 223 N HN 0.747 nan 8.380 nan 0.000 0.476 224 G N -0.005 108.788 108.800 -0.013 0.000 2.498 224 G HA2 0.406 4.347 3.960 -0.032 0.000 0.312 224 G HA3 0.406 4.347 3.960 -0.032 0.000 0.312 224 G C -1.782 172.961 174.900 -0.261 0.000 1.230 224 G CA -0.274 44.651 45.100 -0.293 0.000 0.968 224 G HN 0.433 nan 8.290 nan 0.000 0.481 225 Y N 1.733 121.868 120.300 -0.274 0.000 2.454 225 Y HA 0.622 5.153 4.550 -0.031 0.000 0.345 225 Y C -1.185 174.390 175.900 -0.542 0.000 0.970 225 Y CA -2.361 55.544 58.100 -0.325 0.000 1.204 225 Y CB 0.085 38.501 38.460 -0.074 0.000 1.122 225 Y HN 0.240 nan 8.280 nan 0.000 0.514 226 F N 4.616 124.360 119.950 -0.343 0.000 2.411 226 F HA 0.423 4.932 4.527 -0.031 0.000 0.350 226 F C 0.237 175.678 175.800 -0.600 0.000 1.114 226 F CA -0.509 57.286 58.000 -0.342 0.000 1.135 226 F CB 0.938 39.892 39.000 -0.077 0.000 1.120 226 F HN 0.402 nan 8.300 nan 0.000 0.495 227 E N 4.570 124.566 120.200 -0.340 0.000 2.256 227 E HA 0.380 4.711 4.350 -0.032 0.000 0.267 227 E C -2.623 173.931 176.600 -0.077 0.000 0.892 227 E CA -2.348 53.868 56.400 -0.307 0.000 0.775 227 E CB 2.211 31.669 29.700 -0.402 0.000 1.207 227 E HN 0.199 nan 8.360 nan 0.000 0.420 228 P HA 0.077 nan 4.420 nan 0.000 0.278 228 P C -0.208 177.109 177.300 0.027 0.000 1.238 228 P CA 0.010 63.126 63.100 0.027 0.000 0.794 228 P CB 1.354 33.074 31.700 0.034 0.000 0.955 229 A N 2.945 125.797 122.820 0.053 0.000 1.873 229 A HA -0.010 4.291 4.320 -0.032 0.000 0.215 229 A C 1.249 178.858 177.584 0.042 0.000 1.186 229 A CA 1.801 53.868 52.037 0.050 0.000 0.616 229 A CB -0.999 18.041 19.000 0.067 0.000 0.823 229 A HN 0.713 nan 8.150 nan 0.000 0.442 230 S N -1.938 113.790 115.700 0.048 0.000 2.726 230 S HA 0.529 4.980 4.470 -0.032 0.000 0.308 230 S C 0.107 174.729 174.600 0.037 0.000 1.115 230 S CA -0.144 58.080 58.200 0.041 0.000 0.965 230 S CB 1.552 64.778 63.200 0.045 0.000 1.145 230 S HN 0.103 nan 8.310 nan 0.000 0.532 231 E N 0.560 120.780 120.200 0.033 0.000 2.494 231 E HA 0.223 4.554 4.350 -0.032 0.000 0.193 231 E C 0.823 177.440 176.600 0.027 0.000 1.074 231 E CA 0.242 56.660 56.400 0.031 0.000 0.867 231 E CB -0.801 28.916 29.700 0.029 0.000 0.924 231 E HN 0.750 nan 8.360 nan 0.000 0.502 232 K N 0.226 120.644 120.400 0.029 0.000 2.336 232 K HA 0.361 4.662 4.320 -0.032 0.000 0.262 232 K C 1.246 177.852 176.600 0.008 0.000 0.992 232 K CA 0.523 56.823 56.287 0.020 0.000 0.927 232 K CB -0.620 31.898 32.500 0.029 0.000 0.956 232 K HN 0.255 nan 8.250 nan 0.000 0.495 233 E N 1.083 121.275 120.200 -0.012 0.000 2.023 233 E HA -0.250 4.081 4.350 -0.032 0.000 0.196 233 E C 1.861 178.425 176.600 -0.060 0.000 1.003 233 E CA 1.970 58.351 56.400 -0.032 0.000 0.809 233 E CB -0.760 28.910 29.700 -0.049 0.000 0.755 233 E HN 0.864 nan 8.360 nan 0.000 0.449 234 E N 0.806 120.936 120.200 -0.117 0.000 2.118 234 E HA -0.249 4.082 4.350 -0.032 0.000 0.195 234 E C 1.492 178.053 176.600 -0.064 0.000 0.992 234 E CA 1.670 57.930 56.400 -0.234 0.000 0.804 234 E CB -0.410 29.006 29.700 -0.474 0.000 0.741 234 E HN 0.489 nan 8.360 nan 0.000 0.458 235 D N 1.167 121.587 120.400 0.032 0.000 2.117 235 D HA -0.026 4.595 4.640 -0.032 0.000 0.198 235 D C 2.206 178.546 176.300 0.066 0.000 0.982 235 D CA 0.950 55.002 54.000 0.086 0.000 0.828 235 D CB -0.228 40.621 40.800 0.082 0.000 0.967 235 D HN 0.310 nan 8.370 nan 0.000 0.464 236 I N 0.475 121.070 120.570 0.043 0.000 2.394 236 I HA -0.162 3.989 4.170 -0.032 0.000 0.251 236 I C 2.223 178.376 176.117 0.060 0.000 1.136 236 I CA 0.801 62.132 61.300 0.052 0.000 1.425 236 I CB -0.101 37.926 38.000 0.044 0.000 1.079 236 I HN -0.085 nan 8.210 nan 0.000 0.425 237 R N 0.960 121.480 120.500 0.033 0.000 2.115 237 R HA 0.007 4.328 4.340 -0.032 0.000 0.226 237 R C 2.494 178.845 176.300 0.084 0.000 1.100 237 R CA 1.155 57.279 56.100 0.040 0.000 0.980 237 R CB -0.395 29.888 30.300 -0.029 0.000 0.875 237 R HN 0.312 nan 8.270 nan 0.000 0.445 238 A N 1.043 123.914 122.820 0.086 0.000 1.908 238 A HA -0.122 4.179 4.320 -0.032 0.000 0.218 238 A C 2.354 180.012 177.584 0.125 0.000 1.181 238 A CA 1.361 53.474 52.037 0.125 0.000 0.627 238 A CB -0.569 18.520 19.000 0.148 0.000 0.818 238 A HN 0.105 nan 8.150 nan 0.000 0.445 239 V N -0.325 119.653 119.914 0.106 0.000 2.343 239 V HA -0.255 3.846 4.120 -0.032 0.000 0.247 239 V C 2.651 178.829 176.094 0.140 0.000 1.051 239 V CA 2.379 64.742 62.300 0.105 0.000 1.036 239 V CB -0.730 31.154 31.823 0.101 0.000 0.654 239 V HN 0.637 nan 8.190 nan 0.000 0.451 240 R N -0.860 119.735 120.500 0.158 0.000 2.092 240 R HA -0.173 4.148 4.340 -0.032 0.000 0.231 240 R C 2.185 178.591 176.300 0.177 0.000 1.119 240 R CA 1.854 58.066 56.100 0.188 0.000 0.970 240 R CB -0.399 29.994 30.300 0.154 0.000 0.864 240 R HN 0.527 nan 8.270 nan 0.000 0.440 241 F N 0.310 120.277 119.950 0.027 0.000 2.102 241 F HA -0.228 4.280 4.527 -0.032 0.000 0.298 241 F C 1.882 177.664 175.800 -0.031 0.000 1.105 241 F CA 1.415 59.408 58.000 -0.012 0.000 1.239 241 F CB -0.072 38.885 39.000 -0.072 0.000 0.991 241 F HN -0.018 nan 8.300 nan 0.000 0.474 242 M N -0.138 119.413 119.600 -0.083 0.000 2.159 242 M HA -0.212 4.249 4.480 -0.032 0.000 0.263 242 M C 2.260 178.339 176.300 -0.368 0.000 1.063 242 M CA 1.936 56.975 55.300 -0.436 0.000 1.110 242 M CB -1.876 30.140 32.600 -0.973 0.000 1.374 242 M HN 0.403 nan 8.290 nan 0.000 0.411 243 H N 0.295 119.282 119.070 -0.138 0.000 2.326 243 H HA -0.074 4.462 4.556 -0.032 0.000 0.301 243 H C 1.983 177.241 175.328 -0.116 0.000 1.081 243 H CA 2.057 58.137 56.048 0.054 0.000 1.334 243 H CB -0.044 29.866 29.762 0.246 0.000 1.385 243 H HN 0.439 nan 8.280 nan 0.000 0.504 244 Q N -1.359 118.303 119.800 -0.231 0.000 2.124 244 Q HA -0.121 4.200 4.340 -0.032 0.000 0.202 244 Q C 1.732 177.564 176.000 -0.280 0.000 0.977 244 Q CA 1.462 57.100 55.803 -0.274 0.000 0.850 244 Q CB -0.078 28.594 28.738 -0.110 0.000 0.901 244 Q HN 0.460 nan 8.270 nan 0.000 0.429 245 F N 0.680 120.282 119.950 -0.580 0.000 2.188 245 F HA 0.057 4.566 4.527 -0.031 0.000 0.289 245 F C 1.620 177.180 175.800 -0.400 0.000 1.082 245 F CA 1.104 58.805 58.000 -0.499 0.000 1.282 245 F CB -0.155 38.322 39.000 -0.871 0.000 1.060 245 F HN -0.097 nan 8.300 nan 0.000 0.493 246 N N -0.217 118.004 118.700 -0.799 0.000 2.376 246 N HA -0.047 4.674 4.740 -0.032 0.000 0.177 246 N C 0.121 175.204 175.510 -0.712 0.000 1.024 246 N CA 0.363 52.699 53.050 -1.191 0.000 0.893 246 N CB -0.007 38.046 38.487 -0.724 0.000 0.980 246 N HN 0.133 nan 8.380 nan 0.000 0.439 247 N N -0.735 117.709 118.700 -0.427 0.000 2.538 247 N HA 0.041 4.762 4.740 -0.032 0.000 0.292 247 N C 0.754 176.017 175.510 -0.411 0.000 1.262 247 N CA -0.390 52.466 53.050 -0.324 0.000 0.976 247 N CB -0.102 38.207 38.487 -0.296 0.000 1.161 247 N HN 0.089 nan 8.380 nan 0.000 0.598 248 Y N -0.736 119.465 120.300 -0.165 0.000 2.228 248 Y HA -0.039 4.492 4.550 -0.032 0.000 0.285 248 Y C -1.229 174.409 175.900 -0.437 0.000 1.178 248 Y CA 1.027 58.852 58.100 -0.459 0.000 1.202 248 Y CB -2.323 35.995 38.460 -0.237 0.000 0.974 248 Y HN 0.439 nan 8.280 nan 0.000 0.527 249 P HA -0.180 nan 4.420 nan 0.000 0.218 249 P C 1.883 179.080 177.300 -0.172 0.000 1.148 249 P CA 1.264 64.288 63.100 -0.128 0.000 0.822 249 P CB -0.121 31.487 31.700 -0.153 0.000 0.784 250 L N -1.823 119.250 121.223 -0.251 0.000 2.137 250 L HA -0.172 4.149 4.340 -0.032 0.000 0.213 250 L C 1.778 178.349 176.870 -0.498 0.000 1.085 250 L CA 2.064 56.719 54.840 -0.309 0.000 0.760 250 L CB -0.996 40.807 42.059 -0.427 0.000 0.893 250 L HN -0.107 nan 8.230 nan 0.000 0.434 251 F N -2.756 117.061 119.950 -0.222 0.000 2.602 251 F HA 0.139 4.647 4.527 -0.032 0.000 0.284 251 F C 2.020 177.654 175.800 -0.277 0.000 1.111 251 F CA 0.095 57.963 58.000 -0.220 0.000 1.405 251 F CB -0.245 38.603 39.000 -0.253 0.000 1.121 251 F HN -0.175 nan 8.300 nan 0.000 0.603 252 L N -0.117 120.943 121.223 -0.271 0.000 2.156 252 L HA -0.141 4.180 4.340 -0.032 0.000 0.208 252 L C 1.982 178.551 176.870 -0.502 0.000 1.095 252 L CA 1.094 55.687 54.840 -0.413 0.000 0.770 252 L CB -0.578 41.071 42.059 -0.684 0.000 0.914 252 L HN 0.183 nan 8.230 nan 0.000 0.439 253 N N -0.004 118.498 118.700 -0.329 0.000 2.043 253 N HA -0.149 4.572 4.740 -0.032 0.000 0.193 253 N C -0.933 174.562 175.510 -0.025 0.000 1.037 253 N CA 1.646 54.698 53.050 0.003 0.000 0.851 253 N CB -0.668 37.904 38.487 0.143 0.000 1.027 253 N HN 0.066 nan 8.380 nan 0.000 0.422 254 P HA -0.112 nan 4.420 nan 0.000 0.214 254 P C 1.221 178.460 177.300 -0.102 0.000 1.163 254 P CA 1.190 64.182 63.100 -0.181 0.000 0.889 254 P CB 0.053 31.562 31.700 -0.319 0.000 0.790 255 I N -2.941 117.558 120.570 -0.118 0.000 2.226 255 I HA -0.260 3.891 4.170 -0.032 0.000 0.245 255 I C 2.022 177.983 176.117 -0.261 0.000 1.100 255 I CA 1.628 62.816 61.300 -0.187 0.000 1.374 255 I CB -0.402 37.451 38.000 -0.245 0.000 1.057 255 I HN -0.047 nan 8.210 nan 0.000 0.413 256 Y N -0.151 120.129 120.300 -0.035 0.000 2.436 256 Y HA 0.109 4.640 4.550 -0.032 0.000 0.288 256 Y C 2.199 178.147 175.900 0.080 0.000 1.112 256 Y CA 0.602 58.729 58.100 0.046 0.000 1.220 256 Y CB 0.129 38.662 38.460 0.123 0.000 1.073 256 Y HN -0.057 nan 8.280 nan 0.000 0.552 257 R N -1.215 119.415 120.500 0.217 0.000 2.446 257 R HA 0.284 4.605 4.340 -0.032 0.000 0.254 257 R C 1.037 177.387 176.300 0.083 0.000 0.918 257 R CA 0.603 56.802 56.100 0.165 0.000 1.069 257 R CB 0.812 31.235 30.300 0.205 0.000 1.194 257 R HN 0.276 nan 8.270 nan 0.000 0.534 258 G N 1.959 110.781 108.800 0.036 0.000 2.147 258 G HA2 -0.245 3.696 3.960 -0.032 0.000 0.244 258 G HA3 -0.245 3.696 3.960 -0.032 0.000 0.244 258 G C -0.456 174.442 174.900 -0.003 0.000 1.005 258 G CA 0.626 45.727 45.100 0.001 0.000 0.713 258 G HN 0.368 nan 8.290 nan 0.000 0.515 259 D N -1.962 118.433 120.400 -0.009 0.000 2.622 259 D HA 0.498 5.119 4.640 -0.032 0.000 0.255 259 D C -0.227 176.037 176.300 -0.060 0.000 1.246 259 D CA -0.643 53.364 54.000 0.011 0.000 0.795 259 D CB 0.729 41.594 40.800 0.108 0.000 1.369 259 D HN -0.055 nan 8.370 nan 0.000 0.425 260 Y N 0.552 120.921 120.300 0.115 0.000 2.357 260 Y HA 0.269 4.800 4.550 -0.032 0.000 0.340 260 Y C -1.339 174.585 175.900 0.039 0.000 1.260 260 Y CA -0.976 57.137 58.100 0.021 0.000 1.425 260 Y CB -0.105 38.315 38.460 -0.065 0.000 1.326 260 Y HN 0.085 nan 8.280 nan 0.000 0.580 261 P HA -0.029 nan 4.420 nan 0.000 0.269 261 P C 0.502 177.876 177.300 0.122 0.000 1.215 261 P CA -0.088 63.095 63.100 0.139 0.000 0.780 261 P CB 0.640 32.399 31.700 0.098 0.000 0.898 262 E N 2.304 122.569 120.200 0.107 0.000 2.097 262 E HA -0.187 4.144 4.350 -0.032 0.000 0.196 262 E C 0.986 177.643 176.600 0.094 0.000 1.000 262 E CA 1.456 57.911 56.400 0.092 0.000 0.804 262 E CB -0.376 29.371 29.700 0.078 0.000 0.740 262 E HN 0.185 nan 8.360 nan 0.000 0.454 263 L N 1.019 122.311 121.223 0.116 0.000 2.240 263 L HA -0.026 4.295 4.340 -0.032 0.000 0.211 263 L C 2.669 179.678 176.870 0.232 0.000 1.106 263 L CA 0.630 55.578 54.840 0.181 0.000 0.793 263 L CB -0.966 41.240 42.059 0.245 0.000 0.927 263 L HN 0.123 nan 8.230 nan 0.000 0.446 264 V N 0.096 120.088 119.914 0.130 0.000 2.343 264 V HA -0.261 3.840 4.120 -0.032 0.000 0.247 264 V C 2.621 178.729 176.094 0.022 0.000 1.051 264 V CA 1.296 63.661 62.300 0.109 0.000 1.036 264 V CB -0.326 31.540 31.823 0.071 0.000 0.654 264 V HN 0.306 nan 8.190 nan 0.000 0.451 265 L N -0.502 120.723 121.223 0.003 0.000 2.046 265 L HA -0.194 4.127 4.340 -0.032 0.000 0.208 265 L C 2.566 179.381 176.870 -0.092 0.000 1.077 265 L CA 1.645 56.439 54.840 -0.077 0.000 0.747 265 L CB -0.554 41.508 42.059 0.007 0.000 0.896 265 L HN 0.360 nan 8.230 nan 0.000 0.432 266 E N -0.481 119.717 120.200 -0.002 0.000 2.085 266 E HA -0.269 4.062 4.350 -0.032 0.000 0.194 266 E C 1.975 178.558 176.600 -0.028 0.000 0.994 266 E CA 1.522 57.916 56.400 -0.010 0.000 0.801 266 E CB -0.100 29.626 29.700 0.045 0.000 0.743 266 E HN 0.371 nan 8.360 nan 0.000 0.453 267 F N 0.124 120.004 119.950 -0.117 0.000 2.163 267 F HA 0.013 4.521 4.527 -0.031 0.000 0.297 267 F C 1.637 177.235 175.800 -0.338 0.000 1.094 267 F CA 1.525 59.426 58.000 -0.166 0.000 1.290 267 F CB 0.125 39.124 39.000 -0.001 0.000 1.017 267 F HN -0.074 nan 8.300 nan 0.000 0.483 268 A N -0.462 121.972 122.820 -0.643 0.000 2.585 268 A HA 0.261 4.562 4.320 -0.032 0.000 0.266 268 A C 1.916 178.895 177.584 -1.007 0.000 1.178 268 A CA -0.216 51.160 52.037 -1.101 0.000 0.966 268 A CB -0.567 17.563 19.000 -1.450 0.000 1.170 268 A HN 0.307 nan 8.150 nan 0.000 0.558 269 R N 1.455 121.535 120.500 -0.700 0.000 2.105 269 R HA -0.205 4.116 4.340 -0.032 0.000 0.239 269 R C 1.752 177.722 176.300 -0.550 0.000 1.135 269 R CA 2.074 57.861 56.100 -0.521 0.000 0.967 269 R CB -0.134 29.987 30.300 -0.299 0.000 0.861 269 R HN 0.766 nan 8.270 nan 0.000 0.442 270 E N -0.984 118.769 120.200 -0.744 0.000 2.338 270 E HA -0.193 4.138 4.350 -0.032 0.000 0.197 270 E C 0.818 177.018 176.600 -0.666 0.000 1.007 270 E CA 0.935 56.946 56.400 -0.647 0.000 0.849 270 E CB -0.144 29.172 29.700 -0.640 0.000 0.774 270 E HN 0.478 nan 8.360 nan 0.000 0.506 271 Y N 0.950 120.845 120.300 -0.676 0.000 2.510 271 Y HA 0.300 4.831 4.550 -0.032 0.000 0.273 271 Y C 1.080 176.728 175.900 -0.419 0.000 1.119 271 Y CA -0.460 57.180 58.100 -0.767 0.000 1.286 271 Y CB -0.006 37.941 38.460 -0.855 0.000 1.061 271 Y HN -0.068 nan 8.280 nan 0.000 0.542 272 L N 2.863 123.887 121.223 -0.331 0.000 2.436 272 L HA 0.218 4.539 4.340 -0.032 0.000 0.265 272 L C -1.942 174.859 176.870 -0.114 0.000 1.168 272 L CA -2.019 52.653 54.840 -0.279 0.000 0.815 272 L CB 0.229 41.945 42.059 -0.571 0.000 1.109 272 L HN -0.094 nan 8.230 nan 0.000 0.462 273 P HA 0.104 nan 4.420 nan 0.000 0.268 273 P C -0.470 176.865 177.300 0.060 0.000 1.205 273 P CA -0.113 62.990 63.100 0.006 0.000 0.771 273 P CB 0.254 31.949 31.700 -0.008 0.000 0.858 274 E N 2.177 122.407 120.200 0.050 0.000 2.392 274 E HA 0.073 4.404 4.350 -0.032 0.000 0.264 274 E C 0.811 177.430 176.600 0.032 0.000 1.024 274 E CA -0.355 56.075 56.400 0.049 0.000 0.903 274 E CB -0.676 nan 29.700 nan 0.000 0.963 274 E HN 0.582 nan 8.360 nan 0.000 0.432 275 N N -0.549 118.145 118.700 -0.010 0.000 2.850 275 N HA -0.286 4.435 4.740 -0.032 0.000 0.249 275 N C 0.903 176.355 175.510 -0.097 0.000 1.060 275 N CA 1.387 54.392 53.050 -0.075 0.000 0.825 275 N CB -2.351 36.116 38.487 -0.033 0.000 1.132 275 N HN 0.949 nan 8.380 nan 0.000 0.564 276 Y N 0.442 120.693 120.300 -0.082 0.000 2.256 276 Y HA -0.041 4.489 4.550 -0.032 0.000 0.288 276 Y C 2.164 178.092 175.900 0.046 0.000 1.155 276 Y CA 1.737 59.739 58.100 -0.162 0.000 1.203 276 Y CB -0.438 37.792 38.460 -0.383 0.000 0.980 276 Y HN 0.078 nan 8.280 nan 0.000 0.530 277 K N 0.418 120.234 120.400 -0.973 0.000 2.283 277 K HA -0.144 4.157 4.320 -0.032 0.000 0.202 277 K C 1.012 177.489 176.600 -0.205 0.000 1.048 277 K CA 1.272 57.188 56.287 -0.617 0.000 0.948 277 K CB -0.139 31.958 32.500 -0.671 0.000 0.742 277 K HN 0.371 nan 8.250 nan 0.000 0.458 278 D N 1.083 121.403 120.400 -0.133 0.000 2.263 278 D HA -0.144 4.476 4.640 -0.032 0.000 0.208 278 D C 0.868 177.173 176.300 0.007 0.000 0.971 278 D CA 1.009 54.980 54.000 -0.048 0.000 0.867 278 D CB -0.036 40.749 40.800 -0.026 0.000 0.929 278 D HN 0.247 nan 8.370 nan 0.000 0.492 279 D N -0.511 119.934 120.400 0.075 0.000 2.349 279 D HA 0.004 4.625 4.640 -0.032 0.000 0.215 279 D C 1.904 178.232 176.300 0.047 0.000 1.016 279 D CA 0.051 54.107 54.000 0.094 0.000 0.870 279 D CB 0.156 41.073 40.800 0.195 0.000 0.917 279 D HN 0.148 nan 8.370 nan 0.000 0.524 280 M N 0.806 120.428 119.600 0.037 0.000 2.175 280 M HA -0.098 4.363 4.480 -0.032 0.000 0.264 280 M C 2.315 178.607 176.300 -0.013 0.000 1.063 280 M CA 0.881 56.186 55.300 0.008 0.000 1.119 280 M CB -0.770 31.826 32.600 -0.007 0.000 1.377 280 M HN 0.009 nan 8.290 nan 0.000 0.415 281 S N -0.193 115.499 115.700 -0.013 0.000 2.423 281 S HA -0.129 4.322 4.470 -0.032 0.000 0.231 281 S C 1.621 176.210 174.600 -0.018 0.000 1.014 281 S CA 1.221 59.413 58.200 -0.015 0.000 0.965 281 S CB -0.177 63.015 63.200 -0.013 0.000 0.785 281 S HN 0.392 nan 8.310 nan 0.000 0.495 282 E N 1.224 121.414 120.200 -0.016 0.000 2.158 282 E HA 0.221 4.552 4.350 -0.032 0.000 0.191 282 E C 1.800 178.382 176.600 -0.030 0.000 0.982 282 E CA 0.783 57.169 56.400 -0.022 0.000 0.823 282 E CB -0.358 29.331 29.700 -0.017 0.000 0.766 282 E HN 0.610 nan 8.360 nan 0.000 0.468 283 I N 1.038 121.592 120.570 -0.026 0.000 2.493 283 I HA -0.229 3.922 4.170 -0.032 0.000 0.254 283 I C 1.612 177.715 176.117 -0.024 0.000 1.160 283 I CA 0.922 62.211 61.300 -0.018 0.000 1.445 283 I CB -0.107 37.874 38.000 -0.032 0.000 1.086 283 I HN 0.114 nan 8.210 nan 0.000 0.433 284 Q N 0.736 120.511 119.800 -0.041 0.000 2.515 284 Q HA -0.091 4.230 4.340 -0.032 0.000 0.214 284 Q C 0.403 176.359 176.000 -0.073 0.000 0.971 284 Q CA 0.035 55.800 55.803 -0.064 0.000 0.952 284 Q CB -0.238 28.476 28.738 -0.040 0.000 0.999 284 Q HN 0.322 nan 8.270 nan 0.000 0.524 285 E N 2.273 122.434 120.200 -0.065 0.000 2.765 285 E HA -0.071 4.260 4.350 -0.032 0.000 0.256 285 E C -0.284 176.262 176.600 -0.090 0.000 0.935 285 E CA 0.544 56.898 56.400 -0.076 0.000 0.954 285 E CB 0.272 29.910 29.700 -0.103 0.000 0.908 285 E HN 0.156 nan 8.360 nan 0.000 0.500 286 K N 5.121 125.480 120.400 -0.069 0.000 2.350 286 K HA 0.378 4.678 4.320 -0.032 0.000 0.279 286 K C 0.413 176.974 176.600 -0.065 0.000 1.027 286 K CA 0.389 56.638 56.287 -0.063 0.000 0.969 286 K CB -0.270 32.224 32.500 -0.011 0.000 0.954 286 K HN 0.592 nan 8.250 nan 0.000 0.474 287 I N -2.172 118.355 120.570 -0.071 0.000 2.982 287 I HA 0.534 4.685 4.170 -0.032 0.000 0.312 287 I C -0.395 175.720 176.117 -0.002 0.000 1.041 287 I CA -0.945 60.310 61.300 -0.075 0.000 1.053 287 I CB 2.411 40.353 38.000 -0.097 0.000 1.248 287 I HN 0.537 nan 8.210 nan 0.000 0.471 288 D N 1.296 121.686 120.400 -0.016 0.000 2.380 288 D HA 0.194 4.815 4.640 -0.032 0.000 0.212 288 D C -0.187 176.303 176.300 0.317 0.000 1.021 288 D CA 1.159 55.251 54.000 0.154 0.000 0.884 288 D CB 0.658 41.591 40.800 0.222 0.000 1.001 288 D HN 0.533 nan 8.370 nan 0.000 0.506 289 F N -1.254 118.777 119.950 0.135 0.000 2.686 289 F HA 0.591 5.100 4.527 -0.030 0.000 0.311 289 F C -1.455 174.447 175.800 0.171 0.000 1.128 289 F CA -1.389 56.729 58.000 0.198 0.000 0.946 289 F CB 1.163 40.363 39.000 0.334 0.000 1.336 289 F HN -0.408 nan 8.300 nan 0.000 0.457 290 V N 1.619 121.781 119.914 0.414 0.000 2.448 290 V HA 0.747 4.848 4.120 -0.032 0.000 0.295 290 V C 0.252 176.596 176.094 0.416 0.000 1.025 290 V CA -0.502 61.970 62.300 0.287 0.000 0.859 290 V CB 1.447 33.436 31.823 0.278 0.000 0.988 290 V HN 1.149 nan 8.190 nan 0.000 0.431 291 G N 5.050 114.010 108.800 0.266 0.000 2.338 291 G HA2 0.639 4.580 3.960 -0.032 0.000 0.298 291 G HA3 0.639 4.580 3.960 -0.032 0.000 0.298 291 G C -0.871 174.137 174.900 0.179 0.000 1.140 291 G CA -0.422 44.821 45.100 0.238 0.000 0.860 291 G HN 0.583 nan 8.290 nan 0.000 0.470 292 L N 2.581 123.940 121.223 0.226 0.000 2.333 292 L HA 0.385 4.706 4.340 -0.032 0.000 0.280 292 L C -0.639 176.356 176.870 0.208 0.000 1.004 292 L CA -1.181 53.815 54.840 0.260 0.000 0.820 292 L CB 1.905 44.140 42.059 0.294 0.000 1.247 292 L HN 0.359 nan 8.230 nan 0.000 0.416 293 N N 2.075 120.896 118.700 0.202 0.000 2.473 293 N HA 0.500 5.221 4.740 -0.032 0.000 0.291 293 N C -1.365 174.285 175.510 0.233 0.000 1.083 293 N CA -0.268 52.873 53.050 0.152 0.000 0.951 293 N CB 1.736 40.315 38.487 0.155 0.000 1.164 293 N HN 0.431 nan 8.380 nan 0.000 0.480 294 Y N 0.984 121.250 120.300 -0.057 0.000 2.482 294 Y HA 0.352 4.883 4.550 -0.032 0.000 0.334 294 Y C -1.071 174.711 175.900 -0.197 0.000 1.091 294 Y CA -0.510 57.599 58.100 0.015 0.000 1.027 294 Y CB 0.848 39.387 38.460 0.131 0.000 1.306 294 Y HN 0.606 nan 8.280 nan 0.000 0.446 295 Y N 1.678 121.504 120.300 -0.791 0.000 2.728 295 Y HA 0.390 4.922 4.550 -0.031 0.000 0.267 295 Y C 0.638 176.287 175.900 -0.417 0.000 1.169 295 Y CA 0.462 58.373 58.100 -0.315 0.000 1.168 295 Y CB 1.061 39.471 38.460 -0.084 0.000 1.370 295 Y HN 0.494 nan 8.280 nan 0.000 0.482 296 S N -0.756 114.555 115.700 -0.648 0.000 2.625 296 S HA 0.754 5.205 4.470 -0.032 0.000 0.271 296 S C -0.755 173.576 174.600 -0.448 0.000 1.161 296 S CA -0.188 57.800 58.200 -0.355 0.000 0.820 296 S CB 1.410 64.404 63.200 -0.342 0.000 1.137 296 S HN 0.361 nan 8.310 nan 0.000 0.470 297 G N 0.915 109.479 108.800 -0.394 0.000 2.511 297 G HA2 0.724 4.665 3.960 -0.032 0.000 0.318 297 G HA3 0.724 4.665 3.960 -0.032 0.000 0.318 297 G C -1.716 172.684 174.900 -0.834 0.000 1.210 297 G CA -0.449 44.391 45.100 -0.432 0.000 0.969 297 G HN 0.716 nan 8.290 nan 0.000 0.484 298 H N 0.141 118.952 119.070 -0.432 0.000 2.856 298 H HA 0.269 4.806 4.556 -0.031 0.000 0.355 298 H C -1.227 173.984 175.328 -0.194 0.000 1.079 298 H CA -0.593 55.215 56.048 -0.401 0.000 1.240 298 H CB 2.550 31.884 29.762 -0.712 0.000 1.701 298 H HN 0.371 nan 8.280 nan 0.000 0.527 299 L N 3.813 125.019 121.223 -0.028 0.000 2.319 299 L HA 0.306 4.627 4.340 -0.032 0.000 0.280 299 L C -0.202 176.773 176.870 0.174 0.000 1.099 299 L CA -0.240 54.623 54.840 0.038 0.000 0.828 299 L CB 0.716 42.788 42.059 0.021 0.000 1.150 299 L HN 0.475 nan 8.230 nan 0.000 0.442 300 V N 5.078 125.111 119.914 0.198 0.000 2.876 300 V HA 0.795 4.896 4.120 -0.032 0.000 0.312 300 V C -1.158 175.033 176.094 0.162 0.000 1.085 300 V CA -0.594 61.866 62.300 0.267 0.000 0.945 300 V CB 1.948 33.958 31.823 0.310 0.000 1.017 300 V HN 0.933 nan 8.190 nan 0.000 0.428 301 K N 4.154 124.639 120.400 0.143 0.000 2.482 301 K HA 0.519 4.820 4.320 -0.032 0.000 0.257 301 K C -1.297 175.382 176.600 0.130 0.000 0.969 301 K CA -0.690 55.672 56.287 0.125 0.000 0.842 301 K CB 2.265 34.824 32.500 0.098 0.000 1.359 301 K HN 0.698 nan 8.250 nan 0.000 0.441 302 F N 2.007 121.955 119.950 -0.005 0.000 2.518 302 F HA 0.242 4.750 4.527 -0.032 0.000 0.359 302 F C -0.513 175.267 175.800 -0.034 0.000 1.118 302 F CA 0.587 58.567 58.000 -0.033 0.000 1.287 302 F CB 0.737 39.720 39.000 -0.028 0.000 1.132 302 F HN 0.723 nan 8.300 nan 0.000 0.587 303 D N 7.282 127.198 120.400 -0.807 0.000 2.764 303 D HA 0.272 4.893 4.640 -0.032 0.000 0.227 303 D C -2.343 173.468 176.300 -0.815 0.000 1.347 303 D CA -1.818 51.778 54.000 -0.674 0.000 0.953 303 D CB 2.055 42.671 40.800 -0.307 0.000 1.476 303 D HN 0.218 nan 8.370 nan 0.000 0.585 304 P HA 0.044 nan 4.420 nan 0.000 0.237 304 P C 0.239 177.387 177.300 -0.253 0.000 1.178 304 P CA 0.558 63.366 63.100 -0.487 0.000 0.766 304 P CB 0.703 32.232 31.700 -0.284 0.000 0.876 305 D N -0.631 119.632 120.400 -0.228 0.000 2.346 305 D HA 0.162 4.783 4.640 -0.032 0.000 0.206 305 D C 1.197 177.420 176.300 -0.127 0.000 1.001 305 D CA 0.121 54.037 54.000 -0.140 0.000 0.871 305 D CB -0.003 40.730 40.800 -0.111 0.000 0.943 305 D HN 0.080 nan 8.370 nan 0.000 0.518 309 K N -0.996 119.234 120.400 -0.285 0.000 3.129 309 K HA -0.142 4.159 4.320 -0.032 0.000 0.273 309 K C -0.749 175.700 176.600 -0.251 0.000 1.123 309 K CA 1.116 57.244 56.287 -0.265 0.000 0.800 309 K CB -1.690 30.759 32.500 -0.086 0.000 1.238 309 K HN 0.774 nan 8.250 nan 0.000 0.492 310 V N -0.031 119.733 119.914 -0.251 0.000 2.711 310 V HA 0.472 4.572 4.120 -0.032 0.000 0.304 310 V C -0.485 175.483 176.094 -0.210 0.000 1.097 310 V CA -0.585 61.607 62.300 -0.180 0.000 0.906 310 V CB 1.971 33.703 31.823 -0.150 0.000 1.015 310 V HN 0.159 nan 8.190 nan 0.000 0.427 311 S N 3.821 119.437 115.700 -0.140 0.000 2.568 311 S HA 0.833 5.284 4.470 -0.032 0.000 0.302 311 S C -1.040 173.580 174.600 0.033 0.000 1.082 311 S CA -0.389 57.739 58.200 -0.121 0.000 1.009 311 S CB 0.983 64.142 63.200 -0.068 0.000 1.069 311 S HN 0.329 nan 8.310 nan 0.000 0.500 312 F N 2.292 122.258 119.950 0.027 0.000 2.384 312 F HA 0.516 5.024 4.527 -0.031 0.000 0.338 312 F C 0.500 176.339 175.800 0.065 0.000 1.103 312 F CA -1.183 56.861 58.000 0.073 0.000 1.157 312 F CB 1.473 40.535 39.000 0.102 0.000 1.167 312 F HN 0.311 nan 8.300 nan 0.000 0.529 313 V N 3.776 123.855 119.914 0.274 0.000 2.444 313 V HA 0.414 4.515 4.120 -0.032 0.000 0.294 313 V C -0.307 175.860 176.094 0.121 0.000 1.022 313 V CA -0.586 61.809 62.300 0.157 0.000 0.850 313 V CB 1.355 33.245 31.823 0.110 0.000 0.992 313 V HN 0.826 nan 8.190 nan 0.000 0.426 314 E N 5.123 125.387 120.200 0.107 0.000 2.392 314 E HA 0.346 4.677 4.350 -0.032 0.000 0.264 314 E C -0.270 176.364 176.600 0.058 0.000 1.024 314 E CA -0.115 56.335 56.400 0.083 0.000 0.903 314 E CB 0.704 30.455 29.700 0.084 0.000 0.963 314 E HN 0.697 nan 8.360 nan 0.000 0.432 315 R N 2.028 122.555 120.500 0.044 0.000 2.740 315 R HA 0.132 4.453 4.340 -0.032 0.000 0.282 315 R C -1.087 175.237 176.300 0.040 0.000 0.969 315 R CA -0.827 55.294 56.100 0.034 0.000 0.918 315 R CB 1.196 31.507 30.300 0.017 0.000 1.175 315 R HN 0.477 nan 8.270 nan 0.000 0.464 316 D N 2.785 123.208 120.400 0.038 0.000 2.498 316 D HA 0.162 4.783 4.640 -0.032 0.000 0.229 316 D C -1.060 175.267 176.300 0.044 0.000 1.188 316 D CA 0.129 54.154 54.000 0.041 0.000 1.028 316 D CB 0.012 40.834 40.800 0.037 0.000 1.087 316 D HN 0.096 nan 8.370 nan 0.000 0.510 317 L N 3.500 124.754 121.223 0.052 0.000 2.350 317 L HA 0.561 4.882 4.340 -0.032 0.000 0.260 317 L C -2.043 174.876 176.870 0.082 0.000 1.015 317 L CA -2.149 52.728 54.840 0.062 0.000 0.821 317 L CB 1.977 44.071 42.059 0.057 0.000 1.370 317 L HN 0.196 nan 8.230 nan 0.000 0.416 318 P HA 0.156 nan 4.420 nan 0.000 0.266 318 P C -1.302 176.095 177.300 0.162 0.000 1.195 318 P CA -0.163 63.016 63.100 0.133 0.000 0.768 318 P CB 0.645 32.435 31.700 0.150 0.000 0.838 319 K N 0.491 120.995 120.400 0.172 0.000 2.435 319 K HA 0.466 4.767 4.320 -0.032 0.000 0.251 319 K C 0.358 177.041 176.600 0.139 0.000 0.954 319 K CA -0.591 55.783 56.287 0.146 0.000 0.820 319 K CB 1.642 34.202 32.500 0.100 0.000 1.292 319 K HN 0.480 nan 8.250 nan 0.000 0.436 320 T N -1.486 113.053 114.554 -0.024 0.000 2.771 320 T HA 0.345 4.676 4.350 -0.032 0.000 0.290 320 T C 1.246 175.768 174.700 -0.296 0.000 1.005 320 T CA -0.089 61.788 62.100 -0.372 0.000 0.944 320 T CB 1.020 69.460 68.868 -0.714 0.000 1.147 320 T HN 0.486 nan 8.240 nan 0.000 0.534 321 A N 0.106 122.669 122.820 -0.428 0.000 2.125 321 A HA 0.034 4.335 4.320 -0.032 0.000 0.219 321 A C 2.223 179.596 177.584 -0.352 0.000 1.156 321 A CA 0.939 52.804 52.037 -0.286 0.000 0.671 321 A CB -0.901 17.943 19.000 -0.259 0.000 0.794 321 A HN 0.757 nan 8.150 nan 0.000 0.459 322 M N -1.686 117.557 119.600 -0.594 0.000 2.562 322 M HA 0.115 4.576 4.480 -0.032 0.000 0.257 322 M C 1.561 177.608 176.300 -0.421 0.000 1.099 322 M CA 1.050 55.903 55.300 -0.745 0.000 1.099 322 M CB -1.092 30.407 32.600 -1.835 0.000 1.427 322 M HN 0.791 nan 8.290 nan 0.000 0.489 323 G N -0.206 108.457 108.800 -0.228 0.000 2.141 323 G HA2 -0.184 3.757 3.960 -0.032 0.000 0.242 323 G HA3 -0.184 3.757 3.960 -0.032 0.000 0.242 323 G C -0.593 174.416 174.900 0.181 0.000 0.982 323 G CA -0.333 44.772 45.100 0.008 0.000 0.662 323 G HN 0.390 nan 8.290 nan 0.000 0.527 324 W N 1.725 123.016 121.300 -0.014 0.000 2.316 324 W HA 0.574 5.214 4.660 -0.033 0.000 0.311 324 W C 0.629 177.131 176.519 -0.028 0.000 1.217 324 W CA -1.567 55.760 57.345 -0.031 0.000 1.199 324 W CB 0.233 29.682 29.460 -0.018 0.000 1.202 324 W HN 0.245 nan 8.180 nan 0.000 0.528 325 E N 2.841 123.114 120.200 0.121 0.000 2.344 325 E HA 0.157 4.488 4.350 -0.032 0.000 0.270 325 E C -0.173 176.519 176.600 0.154 0.000 1.021 325 E CA -0.181 56.269 56.400 0.084 0.000 0.887 325 E CB 0.932 30.619 29.700 -0.022 0.000 0.997 325 E HN 0.236 nan 8.360 nan 0.000 0.429 326 I N 3.721 124.431 120.570 0.233 0.000 2.294 326 I HA 0.047 4.198 4.170 -0.032 0.000 0.295 326 I C -0.539 175.725 176.117 0.246 0.000 1.098 326 I CA -0.350 61.160 61.300 0.350 0.000 1.277 326 I CB 0.321 38.568 38.000 0.411 0.000 1.434 326 I HN 0.225 nan 8.210 nan 0.000 0.498 327 V N 8.051 128.133 119.914 0.280 0.000 2.315 327 V HA 0.197 4.298 4.120 -0.032 0.000 0.265 327 V C -1.804 174.416 176.094 0.210 0.000 1.019 327 V CA -1.045 61.386 62.300 0.219 0.000 0.824 327 V CB 0.873 32.839 31.823 0.239 0.000 1.072 327 V HN 0.529 nan 8.190 nan 0.000 0.448 328 P HA -0.155 nan 4.420 nan 0.000 0.221 328 P C 1.580 178.734 177.300 -0.243 0.000 1.145 328 P CA 0.999 63.752 63.100 -0.578 0.000 0.795 328 P CB 0.303 31.576 31.700 -0.712 0.000 0.775 329 E N -0.222 119.930 120.200 -0.079 0.000 2.338 329 E HA -0.085 4.246 4.350 -0.032 0.000 0.197 329 E C 2.014 178.535 176.600 -0.131 0.000 1.007 329 E CA 1.368 57.742 56.400 -0.044 0.000 0.849 329 E CB -1.405 28.297 29.700 0.003 0.000 0.774 329 E HN 0.202 nan 8.360 nan 0.000 0.506 330 G N 2.076 110.773 108.800 -0.172 0.000 2.422 330 G HA2 -0.228 3.713 3.960 -0.032 0.000 0.218 330 G HA3 -0.228 3.713 3.960 -0.032 0.000 0.218 330 G C 1.607 176.108 174.900 -0.664 0.000 1.146 330 G CA 0.684 45.548 45.100 -0.394 0.000 0.769 330 G HN 0.323 nan 8.290 nan 0.000 0.547 331 I N -0.708 119.371 120.570 -0.819 0.000 2.361 331 I HA -0.126 4.025 4.170 -0.032 0.000 0.251 331 I C 2.400 178.455 176.117 -0.103 0.000 1.133 331 I CA 1.112 62.105 61.300 -0.512 0.000 1.413 331 I CB -0.018 37.915 38.000 -0.112 0.000 1.073 331 I HN 0.359 nan 8.210 nan 0.000 0.424 332 Y N 0.056 120.271 120.300 -0.141 0.000 2.133 332 Y HA -0.313 4.218 4.550 -0.031 0.000 0.287 332 Y C 2.227 178.091 175.900 -0.059 0.000 1.134 332 Y CA 1.797 59.857 58.100 -0.065 0.000 1.133 332 Y CB -0.925 37.502 38.460 -0.054 0.000 0.987 332 Y HN 0.325 nan 8.280 nan 0.000 0.502 333 W N 0.678 121.736 121.300 -0.404 0.000 2.335 333 W HA -0.276 4.364 4.660 -0.033 0.000 0.311 333 W C 2.098 178.432 176.519 -0.307 0.000 1.213 333 W CA 2.373 59.427 57.345 -0.484 0.000 1.274 333 W CB -0.509 28.545 29.460 -0.678 0.000 1.148 333 W HN 0.230 nan 8.180 nan 0.000 0.498 334 I N 0.254 120.879 120.570 0.091 0.000 2.546 334 I HA -0.192 3.958 4.170 -0.032 0.000 0.255 334 I C 2.137 178.240 176.117 -0.024 0.000 1.163 334 I CA 1.476 62.876 61.300 0.167 0.000 1.457 334 I CB -0.489 37.759 38.000 0.414 0.000 1.092 334 I HN 0.016 nan 8.210 nan 0.000 0.434 335 L N -0.365 120.790 121.223 -0.114 0.000 2.044 335 L HA -0.143 4.178 4.340 -0.032 0.000 0.205 335 L C 2.518 179.243 176.870 -0.243 0.000 1.075 335 L CA 0.856 55.621 54.840 -0.124 0.000 0.747 335 L CB -0.762 41.257 42.059 -0.066 0.000 0.903 335 L HN 0.004 nan 8.230 nan 0.000 0.435 336 K N 0.422 120.573 120.400 -0.416 0.000 2.020 336 K HA -0.194 4.107 4.320 -0.032 0.000 0.212 336 K C 2.058 178.416 176.600 -0.404 0.000 1.050 336 K CA 1.376 57.390 56.287 -0.455 0.000 0.929 336 K CB -0.503 31.605 32.500 -0.655 0.000 0.714 336 K HN 0.127 nan 8.250 nan 0.000 0.443 337 K N 0.785 120.869 120.400 -0.527 0.000 2.074 337 K HA -0.113 4.188 4.320 -0.032 0.000 0.209 337 K C 2.160 178.649 176.600 -0.186 0.000 1.048 337 K CA 0.898 56.904 56.287 -0.468 0.000 0.926 337 K CB -0.626 31.421 32.500 -0.755 0.000 0.713 337 K HN -0.001 nan 8.250 nan 0.000 0.444 338 V N 1.604 121.395 119.914 -0.205 0.000 2.515 338 V HA -0.239 3.862 4.120 -0.032 0.000 0.250 338 V C 2.498 178.456 176.094 -0.227 0.000 1.058 338 V CA 1.934 64.014 62.300 -0.367 0.000 1.064 338 V CB -0.234 31.257 31.823 -0.553 0.000 0.675 338 V HN 0.345 nan 8.190 nan 0.000 0.461 339 K N -0.082 120.199 120.400 -0.199 0.000 2.031 339 K HA -0.231 4.070 4.320 -0.032 0.000 0.205 339 K C 2.151 178.643 176.600 -0.181 0.000 1.049 339 K CA 2.026 58.213 56.287 -0.167 0.000 0.939 339 K CB -0.312 32.098 32.500 -0.149 0.000 0.717 339 K HN 0.563 nan 8.250 nan 0.000 0.438 340 E N 0.333 120.413 120.200 -0.201 0.000 2.085 340 E HA -0.228 4.103 4.350 -0.032 0.000 0.194 340 E C 1.618 178.078 176.600 -0.234 0.000 0.994 340 E CA 1.814 58.094 56.400 -0.200 0.000 0.801 340 E CB 0.155 29.724 29.700 -0.217 0.000 0.743 340 E HN 0.426 nan 8.360 nan 0.000 0.453 341 E N -1.652 118.372 120.200 -0.293 0.000 2.102 341 E HA -0.079 4.252 4.350 -0.032 0.000 0.190 341 E C 0.993 177.126 176.600 -0.778 0.000 0.971 341 E CA 0.768 56.841 56.400 -0.545 0.000 0.821 341 E CB 0.291 29.627 29.700 -0.606 0.000 0.777 341 E HN 0.352 nan 8.360 nan 0.000 0.460 342 Y N -0.938 119.235 120.300 -0.211 0.000 2.425 342 Y HA 0.206 4.737 4.550 -0.032 0.000 0.261 342 Y C 0.194 175.783 175.900 -0.518 0.000 1.084 342 Y CA -0.457 57.384 58.100 -0.431 0.000 1.248 342 Y CB 0.398 38.552 38.460 -0.510 0.000 1.270 342 Y HN -0.117 nan 8.280 nan 0.000 0.524 343 N N 1.335 119.905 118.700 -0.218 0.000 2.688 343 N HA -0.130 4.591 4.740 -0.032 0.000 0.258 343 N C -2.873 172.550 175.510 -0.145 0.000 1.016 343 N CA 0.156 53.107 53.050 -0.166 0.000 0.747 343 N CB -0.385 38.019 38.487 -0.137 0.000 0.895 343 N HN 0.151 nan 8.380 nan 0.000 0.543 344 P HA 0.166 nan 4.420 nan 0.000 0.272 344 P C -1.878 175.463 177.300 0.069 0.000 1.230 344 P CA -1.064 62.061 63.100 0.042 0.000 0.788 344 P CB 0.510 32.289 31.700 0.132 0.000 0.949 345 P HA 0.053 nan 4.420 nan 0.000 0.221 345 P C 0.007 177.361 177.300 0.092 0.000 1.155 345 P CA 1.279 64.436 63.100 0.096 0.000 0.812 345 P CB 0.478 32.250 31.700 0.121 0.000 0.801 346 E N -1.204 119.084 120.200 0.146 0.000 2.317 346 E HA 0.524 4.855 4.350 -0.032 0.000 0.270 346 E C -1.359 175.340 176.600 0.165 0.000 0.885 346 E CA -0.967 55.502 56.400 0.114 0.000 0.760 346 E CB 2.868 32.673 29.700 0.176 0.000 1.227 346 E HN -0.345 nan 8.360 nan 0.000 0.434 347 V N 2.184 122.117 119.914 0.032 0.000 2.789 347 V HA 0.452 4.553 4.120 -0.032 0.000 0.311 347 V C -1.464 174.595 176.094 -0.058 0.000 1.073 347 V CA -0.852 61.511 62.300 0.104 0.000 0.921 347 V CB 1.263 33.125 31.823 0.065 0.000 1.009 347 V HN 0.586 nan 8.190 nan 0.000 0.426 348 Y N 2.786 123.164 120.300 0.130 0.000 2.462 348 Y HA 0.561 5.091 4.550 -0.032 0.000 0.346 348 Y C 0.054 176.028 175.900 0.124 0.000 0.976 348 Y CA -1.117 57.028 58.100 0.075 0.000 1.044 348 Y CB 1.833 40.295 38.460 0.003 0.000 1.230 348 Y HN 0.353 nan 8.280 nan 0.000 0.455 349 I N 3.245 123.995 120.570 0.300 0.000 2.421 349 I HA 0.021 4.172 4.170 -0.032 0.000 0.291 349 I C 1.119 177.354 176.117 0.196 0.000 1.089 349 I CA 0.276 61.717 61.300 0.234 0.000 1.354 349 I CB 0.391 38.544 38.000 0.255 0.000 1.413 349 I HN 0.815 nan 8.210 nan 0.000 0.513 350 T N 2.456 117.063 114.554 0.087 0.000 3.057 350 T HA 0.228 4.559 4.350 -0.032 0.000 0.254 350 T C 0.551 175.210 174.700 -0.068 0.000 1.094 350 T CA 0.116 62.143 62.100 -0.121 0.000 1.088 350 T CB 0.396 69.169 68.868 -0.158 0.000 0.934 350 T HN 0.576 nan 8.240 nan 0.000 0.497 351 E N 0.826 121.025 120.200 -0.001 0.000 2.347 351 E HA 0.392 4.723 4.350 -0.032 0.000 0.285 351 E C -1.572 174.935 176.600 -0.155 0.000 0.925 351 E CA -0.653 55.764 56.400 0.029 0.000 0.779 351 E CB 1.863 31.608 29.700 0.074 0.000 1.233 351 E HN 0.256 nan 8.360 nan 0.000 0.414 352 N N 1.940 120.549 118.700 -0.152 0.000 2.431 352 N HA 0.621 5.342 4.740 -0.032 0.000 0.275 352 N C -1.240 174.332 175.510 0.103 0.000 1.091 352 N CA -0.269 52.663 53.050 -0.196 0.000 0.922 352 N CB 2.199 40.702 38.487 0.027 0.000 1.666 352 N HN 0.627 nan 8.380 nan 0.000 0.484 353 G N 0.706 109.613 108.800 0.177 0.000 2.430 353 G HA2 0.714 4.655 3.960 -0.032 0.000 0.300 353 G HA3 0.714 4.655 3.960 -0.032 0.000 0.300 353 G C -2.133 172.777 174.900 0.016 0.000 1.330 353 G CA -0.085 45.216 45.100 0.336 0.000 0.813 353 G HN 0.730 nan 8.290 nan 0.000 0.487 354 A N -1.342 121.389 122.820 -0.149 0.000 2.549 354 A HA 0.987 5.288 4.320 -0.032 0.000 0.297 354 A C -0.358 176.695 177.584 -0.885 0.000 1.061 354 A CA 0.196 51.837 52.037 -0.661 0.000 0.690 354 A CB 1.457 19.768 19.000 -1.149 0.000 1.287 354 A HN 2.417 nan 8.150 nan 0.000 0.402 355 A N 1.087 123.066 122.820 -1.402 0.000 2.276 355 A HA 0.827 5.128 4.320 -0.032 0.000 0.316 355 A C -1.155 175.811 177.584 -1.029 0.000 1.229 355 A CA -0.144 51.100 52.037 -1.322 0.000 0.851 355 A CB -0.065 18.016 19.000 -1.532 0.000 1.165 355 A HN 0.776 nan 8.150 nan 0.000 0.513 356 F N 0.268 120.026 119.950 -0.321 0.000 2.603 356 F HA 0.314 4.822 4.527 -0.032 0.000 0.317 356 F C -0.190 175.542 175.800 -0.113 0.000 1.066 356 F CA -1.046 56.846 58.000 -0.180 0.000 0.941 356 F CB 1.930 40.859 39.000 -0.119 0.000 1.291 356 F HN 0.573 nan 8.300 nan 0.000 0.472 357 D N 2.287 122.787 120.400 0.167 0.000 2.416 357 D HA 0.061 4.682 4.640 -0.032 0.000 0.240 357 D C -0.852 175.514 176.300 0.110 0.000 1.250 357 D CA 0.105 54.164 54.000 0.098 0.000 0.967 357 D CB 0.240 41.083 40.800 0.072 0.000 1.059 357 D HN 0.309 nan 8.370 nan 0.000 0.512 358 D N 1.429 121.913 120.400 0.140 0.000 2.304 358 D HA 0.150 4.771 4.640 -0.032 0.000 0.250 358 D C 0.114 176.499 176.300 0.142 0.000 1.107 358 D CA -0.241 53.849 54.000 0.151 0.000 0.885 358 D CB 2.524 43.476 40.800 0.253 0.000 1.192 358 D HN 0.103 nan 8.370 nan 0.000 0.436 359 V N 1.873 121.789 119.914 0.004 0.000 2.588 359 V HA 0.304 4.405 4.120 -0.032 0.000 0.304 359 V C -0.632 175.322 176.094 -0.233 0.000 1.042 359 V CA -0.729 61.528 62.300 -0.073 0.000 0.877 359 V CB 1.934 33.739 31.823 -0.030 0.000 0.996 359 V HN 0.267 nan 8.190 nan 0.000 0.425 360 V N 6.328 126.026 119.914 -0.361 0.000 2.446 360 V HA 0.268 4.369 4.120 -0.032 0.000 0.276 360 V C 1.013 176.981 176.094 -0.210 0.000 1.030 360 V CA 0.315 62.386 62.300 -0.381 0.000 1.033 360 V CB 0.428 32.004 31.823 -0.412 0.000 0.993 360 V HN 1.002 nan 8.190 nan 0.000 0.477 361 S N 3.896 119.476 115.700 -0.200 0.000 2.608 361 S HA 0.293 4.744 4.470 -0.032 0.000 0.261 361 S C 1.757 176.313 174.600 -0.073 0.000 1.314 361 S CA 0.170 58.307 58.200 -0.105 0.000 0.992 361 S CB 1.076 64.231 63.200 -0.075 0.000 0.935 361 S HN 1.004 nan 8.310 nan 0.000 0.564 362 E N 1.363 121.545 120.200 -0.030 0.000 2.118 362 E HA -0.236 4.094 4.350 -0.032 0.000 0.195 362 E C 1.327 177.916 176.600 -0.018 0.000 0.992 362 E CA 1.726 58.114 56.400 -0.021 0.000 0.804 362 E CB -1.029 nan 29.700 nan 0.000 0.741 362 E HN 0.832 nan 8.360 nan 0.000 0.458 363 D N -1.372 119.029 120.400 0.001 0.000 2.378 363 D HA 0.163 4.784 4.640 -0.032 0.000 0.227 363 D C 1.502 177.790 176.300 -0.020 0.000 1.012 363 D CA 1.277 55.284 54.000 0.011 0.000 0.905 363 D CB -0.295 40.548 40.800 0.071 0.000 0.895 363 D HN 0.973 nan 8.370 nan 0.000 0.532 364 G N -0.322 108.440 108.800 -0.062 0.000 2.175 364 G HA2 -0.267 3.674 3.960 -0.032 0.000 0.244 364 G HA3 -0.267 3.674 3.960 -0.032 0.000 0.244 364 G C 0.332 175.159 174.900 -0.123 0.000 0.982 364 G CA 0.068 45.118 45.100 -0.084 0.000 0.641 364 G HN 0.489 nan 8.290 nan 0.000 0.527 365 R N -0.995 119.391 120.500 -0.190 0.000 2.919 365 R HA 0.677 4.998 4.340 -0.032 0.000 0.260 365 R C -0.688 175.331 176.300 -0.469 0.000 1.067 365 R CA -0.715 55.226 56.100 -0.266 0.000 1.003 365 R CB 2.132 32.316 30.300 -0.194 0.000 1.192 365 R HN 0.135 nan 8.270 nan 0.000 0.488 366 V N 2.797 122.485 119.914 -0.377 0.000 2.313 366 V HA 0.205 4.306 4.120 -0.032 0.000 0.278 366 V C -0.400 175.550 176.094 -0.241 0.000 1.017 366 V CA -0.774 61.331 62.300 -0.325 0.000 0.823 366 V CB 0.955 32.666 31.823 -0.186 0.000 1.010 366 V HN 0.610 nan 8.190 nan 0.000 0.443 367 H N 4.348 123.407 119.070 -0.018 0.000 2.923 367 H HA 0.187 4.724 4.556 -0.032 0.000 0.251 367 H C 0.135 175.439 175.328 -0.041 0.000 1.741 367 H CA -0.590 55.449 56.048 -0.015 0.000 1.387 367 H CB 0.074 29.821 29.762 -0.024 0.000 1.740 367 H HN 0.755 nan 8.280 nan 0.000 0.544 368 D N 1.321 121.749 120.400 0.048 0.000 2.741 368 D HA -0.033 4.588 4.640 -0.032 0.000 0.233 368 D C 1.145 177.403 176.300 -0.071 0.000 1.160 368 D CA -0.513 53.474 54.000 -0.022 0.000 1.003 368 D CB 0.755 41.567 40.800 0.020 0.000 1.064 368 D HN 0.160 nan 8.370 nan 0.000 0.503 369 Q N 1.923 121.671 119.800 -0.087 0.000 2.181 369 Q HA -0.239 4.082 4.340 -0.032 0.000 0.205 369 Q C 1.370 177.253 176.000 -0.196 0.000 0.980 369 Q CA 1.928 57.653 55.803 -0.129 0.000 0.862 369 Q CB -0.190 28.486 28.738 -0.103 0.000 0.905 369 Q HN 0.543 nan 8.270 nan 0.000 0.429 370 N N -0.391 118.118 118.700 -0.318 0.000 2.120 370 N HA -0.211 4.510 4.740 -0.032 0.000 0.188 370 N C 1.603 176.959 175.510 -0.258 0.000 1.024 370 N CA 1.742 54.460 53.050 -0.553 0.000 0.852 370 N CB -0.550 37.133 38.487 -1.339 0.000 1.003 370 N HN 0.253 nan 8.380 nan 0.000 0.424 371 R N 0.079 120.533 120.500 -0.077 0.000 2.075 371 R HA 0.223 4.544 4.340 -0.032 0.000 0.226 371 R C 2.165 178.494 176.300 0.048 0.000 1.114 371 R CA 0.507 56.737 56.100 0.218 0.000 0.972 371 R CB -0.210 30.219 30.300 0.216 0.000 0.869 371 R HN 0.190 nan 8.270 nan 0.000 0.437 372 I N 1.350 121.804 120.570 -0.193 0.000 2.151 372 I HA -0.330 3.821 4.170 -0.032 0.000 0.243 372 I C 1.507 177.315 176.117 -0.515 0.000 1.080 372 I CA 1.596 62.510 61.300 -0.644 0.000 1.339 372 I CB -0.242 37.318 38.000 -0.733 0.000 1.039 372 I HN 0.195 nan 8.210 nan 0.000 0.409 373 D N -0.400 119.868 120.400 -0.220 0.000 2.149 373 D HA -0.241 4.380 4.640 -0.032 0.000 0.198 373 D C 1.860 178.211 176.300 0.085 0.000 0.990 373 D CA 1.272 55.226 54.000 -0.076 0.000 0.839 373 D CB -0.363 40.417 40.800 -0.032 0.000 0.948 373 D HN 0.395 nan 8.370 nan 0.000 0.460 374 Y N 1.137 121.497 120.300 0.100 0.000 2.109 374 Y HA -0.138 4.392 4.550 -0.032 0.000 0.285 374 Y C 2.192 178.304 175.900 0.355 0.000 1.131 374 Y CA 1.405 59.681 58.100 0.294 0.000 1.121 374 Y CB -0.384 38.287 38.460 0.352 0.000 0.987 374 Y HN -0.101 nan 8.280 nan 0.000 0.495 375 L N 0.313 121.796 121.223 0.433 0.000 2.017 375 L HA -0.245 4.076 4.340 -0.032 0.000 0.208 375 L C 2.834 179.949 176.870 0.408 0.000 1.073 375 L CA 1.875 56.998 54.840 0.472 0.000 0.745 375 L CB -1.175 41.169 42.059 0.475 0.000 0.894 375 L HN 0.278 nan 8.230 nan 0.000 0.432 376 K N 0.419 120.961 120.400 0.237 0.000 2.032 376 K HA -0.153 4.148 4.320 -0.032 0.000 0.209 376 K C 2.223 178.962 176.600 0.232 0.000 1.048 376 K CA 1.748 58.253 56.287 0.363 0.000 0.927 376 K CB -1.439 nan 32.500 nan 0.000 0.712 376 K HN 0.441 nan 8.250 nan 0.000 0.441 377 A N 0.665 123.558 122.820 0.120 0.000 1.902 377 A HA -0.145 4.156 4.320 -0.032 0.000 0.217 377 A C 2.291 179.855 177.584 -0.033 0.000 1.181 377 A CA 2.135 54.176 52.037 0.007 0.000 0.623 377 A CB -0.613 18.336 19.000 -0.085 0.000 0.818 377 A HN 0.791 nan 8.150 nan 0.000 0.443 378 H N -0.369 118.736 119.070 0.057 0.000 2.333 378 H HA 0.089 4.625 4.556 -0.033 0.000 0.302 378 H C 1.963 177.431 175.328 0.233 0.000 1.075 378 H CA 1.564 57.688 56.048 0.127 0.000 1.348 378 H CB -0.141 29.699 29.762 0.131 0.000 1.393 378 H HN 0.387 nan 8.280 nan 0.000 0.509 379 I N 0.166 120.950 120.570 0.357 0.000 2.248 379 I HA -0.233 3.918 4.170 -0.032 0.000 0.248 379 I C 2.568 178.922 176.117 0.394 0.000 1.107 379 I CA 1.425 62.893 61.300 0.280 0.000 1.373 379 I CB -0.831 37.301 38.000 0.219 0.000 1.055 379 I HN 0.391 nan 8.210 nan 0.000 0.418 380 G N 0.283 109.246 108.800 0.272 0.000 2.418 380 G HA2 -0.210 3.731 3.960 -0.032 0.000 0.217 380 G HA3 -0.210 3.731 3.960 -0.032 0.000 0.217 380 G C 1.592 176.632 174.900 0.234 0.000 1.158 380 G CA 0.279 45.498 45.100 0.200 0.000 0.771 380 G HN 0.300 nan 8.290 nan 0.000 0.545 381 Q N 0.512 120.418 119.800 0.177 0.000 2.123 381 Q HA 0.092 4.413 4.340 -0.032 0.000 0.199 381 Q C 2.930 179.089 176.000 0.265 0.000 0.966 381 Q CA 1.209 57.108 55.803 0.161 0.000 0.845 381 Q CB -0.691 28.095 28.738 0.080 0.000 0.907 381 Q HN 0.440 nan 8.270 nan 0.000 0.439 382 A N 0.076 123.090 122.820 0.324 0.000 1.902 382 A HA -0.196 4.105 4.320 -0.032 0.000 0.217 382 A C 1.911 179.678 177.584 0.305 0.000 1.181 382 A CA 1.374 53.630 52.037 0.365 0.000 0.623 382 A CB -1.145 18.145 19.000 0.483 0.000 0.818 382 A HN 0.536 nan 8.150 nan 0.000 0.443 383 W N 0.837 122.176 121.300 0.065 0.000 2.318 383 W HA -0.229 4.418 4.660 -0.021 0.000 0.313 383 W C 2.231 178.613 176.519 -0.230 0.000 1.221 383 W CA 2.383 59.467 57.345 -0.435 0.000 1.266 383 W CB -0.073 29.075 29.460 -0.520 0.000 1.150 383 W HN 0.287 nan 8.180 nan 0.000 0.496 384 K N -0.059 120.429 120.400 0.146 0.000 2.057 384 K HA -0.192 4.109 4.320 -0.032 0.000 0.207 384 K C 2.141 178.736 176.600 -0.010 0.000 1.049 384 K CA 1.626 57.924 56.287 0.017 0.000 0.931 384 K CB -0.502 32.057 32.500 0.099 0.000 0.714 384 K HN 0.190 nan 8.250 nan 0.000 0.440 385 A N 1.297 124.196 122.820 0.131 0.000 1.933 385 A HA -0.119 4.182 4.320 -0.032 0.000 0.218 385 A C 2.020 179.555 177.584 -0.082 0.000 1.175 385 A CA 1.210 53.290 52.037 0.071 0.000 0.628 385 A CB -0.479 18.555 19.000 0.056 0.000 0.814 385 A HN 0.311 nan 8.150 nan 0.000 0.444 386 I N -0.489 119.984 120.570 -0.162 0.000 2.226 386 I HA -0.264 3.887 4.170 -0.032 0.000 0.245 386 I C 2.482 178.397 176.117 -0.337 0.000 1.100 386 I CA 1.109 62.268 61.300 -0.235 0.000 1.374 386 I CB -0.409 37.409 38.000 -0.302 0.000 1.057 386 I HN 0.298 nan 8.210 nan 0.000 0.413 387 Q N 0.997 120.481 119.800 -0.526 0.000 2.170 387 Q HA -0.176 4.144 4.340 -0.032 0.000 0.203 387 Q C 1.358 177.195 176.000 -0.272 0.000 0.976 387 Q CA 1.334 56.825 55.803 -0.521 0.000 0.858 387 Q CB -0.394 27.896 28.738 -0.747 0.000 0.907 387 Q HN 0.616 nan 8.270 nan 0.000 0.433 388 E N -0.793 119.298 120.200 -0.181 0.000 2.368 388 E HA 0.285 4.616 4.350 -0.032 0.000 0.188 388 E C 0.451 176.991 176.600 -0.100 0.000 1.061 388 E CA 0.280 56.619 56.400 -0.101 0.000 0.933 388 E CB 0.261 29.947 29.700 -0.023 0.000 1.091 388 E HN 0.408 nan 8.360 nan 0.000 0.458 389 G N 0.843 109.573 108.800 -0.118 0.000 2.175 389 G HA2 -0.265 3.676 3.960 -0.032 0.000 0.244 389 G HA3 -0.265 3.676 3.960 -0.032 0.000 0.244 389 G C 0.374 175.223 174.900 -0.085 0.000 0.982 389 G CA -0.133 44.910 45.100 -0.096 0.000 0.641 389 G HN 0.197 nan 8.290 nan 0.000 0.527 390 V N 2.862 122.722 119.914 -0.090 0.000 2.470 390 V HA 0.328 4.428 4.120 -0.032 0.000 0.276 390 V C -0.753 175.311 176.094 -0.049 0.000 1.040 390 V CA -0.421 61.834 62.300 -0.075 0.000 1.008 390 V CB 1.243 33.019 31.823 -0.079 0.000 0.990 390 V HN 0.253 nan 8.190 nan 0.000 0.477 391 P HA 0.083 nan 4.420 nan 0.000 0.232 391 P C -0.356 176.912 177.300 -0.053 0.000 1.738 391 P CA -0.333 62.745 63.100 -0.036 0.000 0.948 391 P CB 0.143 31.828 31.700 -0.025 0.000 1.943 392 L N 1.597 122.810 121.223 -0.017 0.000 2.369 392 L HA 0.104 4.425 4.340 -0.032 0.000 0.279 392 L C 1.176 178.008 176.870 -0.064 0.000 1.108 392 L CA 0.701 55.535 54.840 -0.010 0.000 0.852 392 L CB 0.369 42.523 42.059 0.158 0.000 1.169 392 L HN -0.075 nan 8.230 nan 0.000 0.452 393 K N 4.050 124.153 120.400 -0.495 0.000 2.355 393 K HA 0.464 4.765 4.320 -0.032 0.000 0.198 393 K C 0.421 176.329 176.600 -1.154 0.000 1.039 393 K CA 0.428 56.281 56.287 -0.723 0.000 1.075 393 K CB 0.997 32.974 32.500 -0.872 0.000 0.870 393 K HN 0.760 nan 8.250 nan 0.000 0.540 394 G N 0.594 108.662 108.800 -1.220 0.000 2.466 394 G HA2 0.374 4.315 3.960 -0.032 0.000 0.291 394 G HA3 0.374 4.315 3.960 -0.032 0.000 0.291 394 G C -2.410 172.249 174.900 -0.401 0.000 1.460 394 G CA -0.661 43.708 45.100 -1.220 0.000 0.791 394 G HN 0.028 nan 8.290 nan 0.000 0.505 395 Y N -0.125 119.898 120.300 -0.462 0.000 2.442 395 Y HA 0.746 5.280 4.550 -0.027 0.000 0.330 395 Y C -2.154 173.783 175.900 0.062 0.000 1.100 395 Y CA -1.737 56.402 58.100 0.065 0.000 1.034 395 Y CB 1.635 40.219 38.460 0.206 0.000 1.285 395 Y HN 0.505 nan 8.280 nan 0.000 0.440 396 F N 5.080 124.858 119.950 -0.285 0.000 2.529 396 F HA 0.602 5.112 4.527 -0.028 0.000 0.320 396 F C -0.605 175.039 175.800 -0.260 0.000 1.118 396 F CA -1.340 56.597 58.000 -0.105 0.000 0.915 396 F CB 1.776 40.734 39.000 -0.071 0.000 1.161 396 F HN 0.240 nan 8.300 nan 0.000 0.445 397 V N 3.043 123.009 119.914 0.088 0.000 2.530 397 V HA 0.024 4.125 4.120 -0.032 0.000 0.282 397 V C -0.426 175.775 176.094 0.180 0.000 1.048 397 V CA -0.642 61.689 62.300 0.051 0.000 0.997 397 V CB 1.027 32.760 31.823 -0.150 0.000 0.987 397 V HN 0.763 nan 8.190 nan 0.000 0.477 398 W N 5.432 126.786 121.300 0.089 0.000 2.316 398 W HA 0.592 5.232 4.660 -0.032 0.000 0.308 398 W C -0.158 176.486 176.519 0.209 0.000 1.106 398 W CA -0.130 57.299 57.345 0.140 0.000 1.262 398 W CB 1.625 31.198 29.460 0.189 0.000 1.233 398 W HN 0.616 nan 8.180 nan 0.000 0.447 399 S N 4.231 119.807 115.700 -0.207 0.000 2.632 399 S HA 0.290 4.741 4.470 -0.032 0.000 0.289 399 S C 0.461 174.905 174.600 -0.260 0.000 1.115 399 S CA -0.717 57.107 58.200 -0.626 0.000 0.889 399 S CB 1.508 63.872 63.200 -1.394 0.000 1.116 399 S HN 0.507 nan 8.310 nan 0.000 0.486 400 L N 2.645 123.747 121.223 -0.201 0.000 1.997 400 L HA 0.141 4.462 4.340 -0.032 0.000 0.216 400 L C 0.025 176.829 176.870 -0.109 0.000 1.074 400 L CA 2.129 56.915 54.840 -0.089 0.000 0.763 400 L CB -0.706 41.334 42.059 -0.032 0.000 0.890 400 L HN 0.666 nan 8.230 nan 0.000 0.434 401 L N -0.634 120.493 121.223 -0.160 0.000 2.333 401 L HA 0.384 4.705 4.340 -0.032 0.000 0.269 401 L C -0.373 176.432 176.870 -0.109 0.000 1.010 401 L CA -1.217 53.554 54.840 -0.115 0.000 0.818 401 L CB 1.073 43.086 42.059 -0.077 0.000 1.306 401 L HN -0.153 nan 8.230 nan 0.000 0.430 402 D N 1.762 122.115 120.400 -0.080 0.000 2.472 402 D HA 0.211 4.832 4.640 -0.032 0.000 0.237 402 D C -0.405 175.962 176.300 0.112 0.000 1.141 402 D CA 0.606 54.602 54.000 -0.006 0.000 0.875 402 D CB 0.601 41.316 40.800 -0.142 0.000 1.192 402 D HN 0.711 nan 8.370 nan 0.000 0.450 403 N N -0.621 118.204 118.700 0.209 0.000 3.364 403 N HA 0.235 4.956 4.740 -0.032 0.000 0.294 403 N C -1.446 174.159 175.510 0.158 0.000 1.562 403 N CA -0.904 52.290 53.050 0.240 0.000 0.862 403 N CB 0.182 38.695 38.487 0.042 0.000 1.691 403 N HN 0.203 nan 8.380 nan 0.000 0.572 404 F N 0.935 120.757 119.950 -0.213 0.000 2.462 404 F HA 0.322 4.830 4.527 -0.032 0.000 0.360 404 F C 0.615 176.017 175.800 -0.663 0.000 1.134 404 F CA -0.379 57.195 58.000 -0.711 0.000 1.148 404 F CB 0.512 39.073 39.000 -0.731 0.000 1.147 404 F HN 0.640 nan 8.300 nan 0.000 0.550 405 E N 7.405 127.085 120.200 -0.867 0.000 2.325 405 E HA 0.181 4.512 4.350 -0.032 0.000 0.295 405 E C -0.225 175.983 176.600 -0.652 0.000 1.461 405 E CA -0.100 55.929 56.400 -0.619 0.000 1.698 405 E CB -0.539 29.076 29.700 -0.141 0.000 1.496 405 E HN 0.732 nan 8.360 nan 0.000 0.474 406 W N 0.668 121.354 121.300 -1.024 0.000 2.152 406 W HA -0.470 4.171 4.660 -0.032 0.000 0.285 406 W C 1.779 178.073 176.519 -0.374 0.000 1.275 406 W CA 0.821 57.688 57.345 -0.797 0.000 1.220 406 W CB -1.680 27.523 29.460 -0.429 0.000 0.889 406 W HN 0.296 nan 8.180 nan 0.000 0.529 407 A N 0.147 123.244 122.820 0.461 0.000 2.178 407 A HA -0.127 4.174 4.320 -0.032 0.000 0.218 407 A C 1.606 179.283 177.584 0.155 0.000 1.157 407 A CA 1.946 54.237 52.037 0.422 0.000 0.689 407 A CB -0.542 18.776 19.000 0.530 0.000 0.787 407 A HN 0.467 nan 8.150 nan 0.000 0.465 408 E N -0.764 119.450 120.200 0.024 0.000 2.442 408 E HA 0.212 4.543 4.350 -0.032 0.000 0.195 408 E C 1.527 178.022 176.600 -0.175 0.000 1.030 408 E CA 0.610 56.987 56.400 -0.038 0.000 0.869 408 E CB -0.349 29.342 29.700 -0.016 0.000 0.857 408 E HN 0.620 nan 8.360 nan 0.000 0.505 409 G N 1.392 109.920 108.800 -0.452 0.000 2.582 409 G HA2 -0.360 3.581 3.960 -0.032 0.000 0.288 409 G HA3 -0.360 3.581 3.960 -0.032 0.000 0.288 409 G C 0.426 174.959 174.900 -0.612 0.000 1.247 409 G CA 0.513 45.228 45.100 -0.642 0.000 0.972 409 G HN 0.309 nan 8.290 nan 0.000 0.557 410 Y N 1.830 122.079 120.300 -0.086 0.000 2.529 410 Y HA 0.240 4.771 4.550 -0.032 0.000 0.290 410 Y C 2.971 178.852 175.900 -0.032 0.000 1.177 410 Y CA 1.273 59.297 58.100 -0.127 0.000 1.305 410 Y CB -0.046 38.189 38.460 -0.374 0.000 1.047 410 Y HN 0.603 nan 8.280 nan 0.000 0.522 411 S N -0.941 114.781 115.700 0.036 0.000 2.481 411 S HA 0.002 4.453 4.470 -0.032 0.000 0.231 411 S C 0.576 175.184 174.600 0.014 0.000 0.996 411 S CA 0.262 58.486 58.200 0.041 0.000 0.942 411 S CB -0.015 63.195 63.200 0.016 0.000 0.768 411 S HN -0.025 nan 8.310 nan 0.000 0.520 412 K N 1.885 122.286 120.400 0.003 0.000 2.358 412 K HA 0.424 4.725 4.320 -0.032 0.000 0.260 412 K C -0.976 175.645 176.600 0.035 0.000 0.956 412 K CA -0.182 56.086 56.287 -0.033 0.000 0.834 412 K CB 1.703 34.195 32.500 -0.013 0.000 1.102 412 K HN 0.258 nan 8.250 nan 0.000 0.431 413 R N 2.601 123.056 120.500 -0.075 0.000 2.246 413 R HA 0.325 4.646 4.340 -0.032 0.000 0.332 413 R C 0.157 176.391 176.300 -0.110 0.000 0.974 413 R CA -0.221 55.869 56.100 -0.016 0.000 0.837 413 R CB 0.475 30.764 30.300 -0.019 0.000 1.145 413 R HN 0.496 nan 8.270 nan 0.000 0.467 414 F N 0.241 120.189 119.950 -0.003 0.000 2.704 414 F HA 0.239 4.746 4.527 -0.033 0.000 0.304 414 F C 1.668 177.456 175.800 -0.021 0.000 1.094 414 F CA -0.302 57.714 58.000 0.028 0.000 1.275 414 F CB 0.733 39.855 39.000 0.203 0.000 1.073 414 F HN 0.599 nan 8.300 nan 0.000 0.586 415 G N 1.091 109.942 108.800 0.086 0.000 2.614 415 G HA2 0.236 4.177 3.960 -0.032 0.000 0.239 415 G HA3 0.236 4.177 3.960 -0.032 0.000 0.239 415 G C 1.062 175.979 174.900 0.028 0.000 1.240 415 G CA -0.291 44.809 45.100 0.001 0.000 0.842 415 G HN 0.427 nan 8.290 nan 0.000 0.584 416 I N -1.509 119.066 120.570 0.008 0.000 3.728 416 I HA 0.285 4.436 4.170 -0.032 0.000 0.307 416 I C -0.281 175.830 176.117 -0.009 0.000 1.276 416 I CA -0.091 61.223 61.300 0.024 0.000 1.285 416 I CB 0.120 38.142 38.000 0.036 0.000 1.038 416 I HN 0.004 nan 8.210 nan 0.000 0.445 417 V N 1.392 121.293 119.914 -0.021 0.000 2.448 417 V HA 0.297 4.398 4.120 -0.032 0.000 0.295 417 V C -0.675 175.418 176.094 -0.001 0.000 1.025 417 V CA -0.707 61.578 62.300 -0.026 0.000 0.859 417 V CB 1.379 33.172 31.823 -0.051 0.000 0.988 417 V HN 0.201 nan 8.190 nan 0.000 0.431 418 Y N 4.628 124.870 120.300 -0.096 0.000 2.336 418 Y HA 0.528 5.058 4.550 -0.032 0.000 0.331 418 Y C -0.125 175.674 175.900 -0.168 0.000 1.211 418 Y CA 0.148 58.180 58.100 -0.113 0.000 1.346 418 Y CB 1.306 39.705 38.460 -0.102 0.000 1.271 418 Y HN 0.393 nan 8.280 nan 0.000 0.538 419 V N 6.034 125.525 119.914 -0.705 0.000 2.483 419 V HA 0.144 4.245 4.120 -0.032 0.000 0.297 419 V C -0.886 174.673 176.094 -0.890 0.000 1.027 419 V CA -1.094 60.819 62.300 -0.645 0.000 0.855 419 V CB 1.607 33.024 31.823 -0.678 0.000 0.995 419 V HN 0.752 nan 8.190 nan 0.000 0.424 420 D N 3.818 124.011 120.400 -0.345 0.000 2.365 420 D HA 0.153 4.774 4.640 -0.032 0.000 0.237 420 D C 0.394 176.545 176.300 -0.248 0.000 1.190 420 D CA -0.091 53.820 54.000 -0.149 0.000 0.867 420 D CB 0.978 41.815 40.800 0.061 0.000 1.050 420 D HN 0.494 nan 8.370 nan 0.000 0.491 421 Y N 1.817 122.065 120.300 -0.088 0.000 2.352 421 Y HA -0.197 4.335 4.550 -0.031 0.000 0.292 421 Y C 2.652 178.497 175.900 -0.093 0.000 1.136 421 Y CA 0.952 58.972 58.100 -0.134 0.000 1.227 421 Y CB -0.381 37.945 38.460 -0.224 0.000 0.991 421 Y HN 0.411 nan 8.280 nan 0.000 0.545 422 S N -1.144 114.599 115.700 0.071 0.000 2.383 422 S HA -0.194 4.257 4.470 -0.032 0.000 0.229 422 S C 1.848 176.457 174.600 0.015 0.000 1.030 422 S CA 1.783 60.005 58.200 0.036 0.000 1.002 422 S CB -0.914 62.306 63.200 0.034 0.000 0.829 422 S HN 0.633 nan 8.310 nan 0.000 0.467 423 T N -3.358 111.197 114.554 0.003 0.000 2.959 423 T HA 0.228 4.559 4.350 -0.032 0.000 0.254 423 T C 0.386 175.074 174.700 -0.020 0.000 1.003 423 T CA 0.005 62.101 62.100 -0.008 0.000 0.950 423 T CB 0.069 68.932 68.868 -0.008 0.000 1.090 423 T HN 0.103 nan 8.240 nan 0.000 0.503 424 Q N 0.284 120.063 119.800 -0.035 0.000 2.493 424 Q HA -0.135 4.186 4.340 -0.032 0.000 0.260 424 Q C -0.084 175.879 176.000 -0.063 0.000 0.905 424 Q CA 0.762 56.534 55.803 -0.052 0.000 1.140 424 Q CB -2.343 26.382 28.738 -0.022 0.000 1.435 424 Q HN 0.615 nan 8.270 nan 0.000 0.581 425 K N 0.640 121.006 120.400 -0.055 0.000 2.322 425 K HA 0.382 4.683 4.320 -0.032 0.000 0.283 425 K C -0.012 176.567 176.600 -0.035 0.000 1.042 425 K CA -0.211 56.055 56.287 -0.035 0.000 0.958 425 K CB 0.539 33.031 32.500 -0.013 0.000 0.984 425 K HN 0.163 nan 8.250 nan 0.000 0.473 426 R N 2.954 123.435 120.500 -0.031 0.000 2.229 426 R HA 0.428 4.749 4.340 -0.032 0.000 0.328 426 R C -0.387 175.916 176.300 0.005 0.000 1.009 426 R CA -0.451 55.635 56.100 -0.024 0.000 0.864 426 R CB 0.667 30.942 30.300 -0.042 0.000 1.085 426 R HN 0.498 nan 8.270 nan 0.000 0.453 427 I N 4.165 124.763 120.570 0.046 0.000 2.390 427 I HA 0.211 4.362 4.170 -0.032 0.000 0.283 427 I C -0.076 176.040 176.117 -0.002 0.000 1.016 427 I CA -1.099 60.215 61.300 0.023 0.000 1.151 427 I CB 1.201 39.190 38.000 -0.018 0.000 1.293 427 I HN 0.236 nan 8.210 nan 0.000 0.458 428 V N 7.506 127.382 119.914 -0.063 0.000 2.584 428 V HA -0.064 4.037 4.120 -0.032 0.000 0.303 428 V C 1.038 177.012 176.094 -0.200 0.000 1.035 428 V CA 0.166 62.330 62.300 -0.225 0.000 1.172 428 V CB -0.381 31.156 31.823 -0.477 0.000 0.896 428 V HN 0.658 nan 8.190 nan 0.000 0.486 429 K N 3.548 123.858 120.400 -0.149 0.000 2.109 429 K HA 0.315 4.616 4.320 -0.032 0.000 0.243 429 K C 0.551 177.160 176.600 0.016 0.000 1.006 429 K CA -0.876 55.392 56.287 -0.032 0.000 0.917 429 K CB 0.635 33.150 32.500 0.025 0.000 1.081 429 K HN 0.429 nan 8.250 nan 0.000 0.468 430 D N 0.816 121.308 120.400 0.154 0.000 2.133 430 D HA -0.181 4.440 4.640 -0.032 0.000 0.195 430 D C 1.921 178.380 176.300 0.264 0.000 0.997 430 D CA 1.962 56.139 54.000 0.294 0.000 0.840 430 D CB -0.395 40.561 40.800 0.260 0.000 0.947 430 D HN 0.587 nan 8.370 nan 0.000 0.452 431 S N -0.215 115.585 115.700 0.167 0.000 2.402 431 S HA -0.137 4.314 4.470 -0.032 0.000 0.233 431 S C 2.222 177.011 174.600 0.314 0.000 1.030 431 S CA 1.385 59.712 58.200 0.212 0.000 1.003 431 S CB -0.996 62.279 63.200 0.125 0.000 0.813 431 S HN 0.310 nan 8.310 nan 0.000 0.477 432 G N -0.042 108.834 108.800 0.127 0.000 2.421 432 G HA2 -0.023 3.918 3.960 -0.032 0.000 0.217 432 G HA3 -0.023 3.918 3.960 -0.032 0.000 0.217 432 G C 1.117 176.034 174.900 0.028 0.000 1.143 432 G CA 0.587 45.714 45.100 0.044 0.000 0.784 432 G HN 0.604 nan 8.290 nan 0.000 0.541 433 Y N -1.300 119.118 120.300 0.197 0.000 2.286 433 Y HA 0.063 4.593 4.550 -0.033 0.000 0.293 433 Y C 2.408 178.404 175.900 0.160 0.000 1.124 433 Y CA 0.319 58.502 58.100 0.138 0.000 1.178 433 Y CB -0.556 37.968 38.460 0.107 0.000 1.010 433 Y HN 0.378 nan 8.280 nan 0.000 0.536 434 W N -0.558 120.858 121.300 0.193 0.000 2.363 434 W HA -0.293 4.353 4.660 -0.024 0.000 0.296 434 W C 2.178 178.750 176.519 0.089 0.000 1.212 434 W CA 1.689 59.108 57.345 0.122 0.000 1.260 434 W CB -0.647 28.890 29.460 0.128 0.000 1.131 434 W HN 0.164 nan 8.180 nan 0.000 0.530 435 Y N 0.770 121.197 120.300 0.212 0.000 2.263 435 Y HA -0.134 4.400 4.550 -0.027 0.000 0.292 435 Y C 2.796 178.557 175.900 -0.231 0.000 1.130 435 Y CA 1.996 60.055 58.100 -0.069 0.000 1.179 435 Y CB -1.035 37.546 38.460 0.202 0.000 0.998 435 Y HN -0.017 nan 8.280 nan 0.000 0.532 436 S N 0.041 115.686 115.700 -0.091 0.000 2.400 436 S HA -0.223 4.228 4.470 -0.032 0.000 0.232 436 S C 2.042 176.474 174.600 -0.280 0.000 1.025 436 S CA 1.717 59.816 58.200 -0.168 0.000 0.993 436 S CB -0.574 62.631 63.200 0.008 0.000 0.808 436 S HN 0.626 nan 8.310 nan 0.000 0.478 437 N N 1.160 119.680 118.700 -0.301 0.000 2.080 437 N HA -0.081 4.640 4.740 -0.032 0.000 0.189 437 N C 1.914 177.108 175.510 -0.527 0.000 1.036 437 N CA 1.779 54.618 53.050 -0.352 0.000 0.846 437 N CB -0.853 37.439 38.487 -0.325 0.000 1.015 437 N HN 0.367 nan 8.380 nan 0.000 0.423 438 V N 0.131 119.569 119.914 -0.794 0.000 2.594 438 V HA -0.106 3.995 4.120 -0.032 0.000 0.253 438 V C 1.931 177.370 176.094 -1.092 0.000 1.069 438 V CA 1.590 63.329 62.300 -0.935 0.000 1.082 438 V CB -0.447 30.700 31.823 -1.128 0.000 0.680 438 V HN 0.120 nan 8.190 nan 0.000 0.469 439 V N 0.903 120.140 119.914 -1.129 0.000 2.270 439 V HA -0.147 3.954 4.120 -0.032 0.000 0.245 439 V C 3.191 178.997 176.094 -0.480 0.000 1.043 439 V CA 2.818 64.514 62.300 -1.006 0.000 1.014 439 V CB -1.477 29.931 31.823 -0.690 0.000 0.645 439 V HN 0.730 nan 8.190 nan 0.000 0.447 440 K N 0.465 120.649 120.400 -0.359 0.000 2.059 440 K HA -0.309 3.992 4.320 -0.032 0.000 0.212 440 K C 1.631 178.128 176.600 -0.173 0.000 1.050 440 K CA 2.519 58.682 56.287 -0.206 0.000 0.927 440 K CB -1.408 30.983 32.500 -0.181 0.000 0.714 440 K HN 0.766 nan 8.250 nan 0.000 0.447 441 N N -0.096 118.461 118.700 -0.238 0.000 2.398 441 N HA -0.043 4.678 4.740 -0.032 0.000 0.188 441 N C 0.051 175.505 175.510 -0.094 0.000 1.122 441 N CA 0.154 53.106 53.050 -0.163 0.000 0.866 441 N CB 0.219 38.584 38.487 -0.202 0.000 0.970 441 N HN 0.450 nan 8.380 nan 0.000 0.462 442 N N 0.793 119.433 118.700 -0.100 0.000 2.716 442 N HA -0.170 4.551 4.740 -0.032 0.000 0.250 442 N C -0.262 175.376 175.510 0.212 0.000 1.033 442 N CA 1.185 54.322 53.050 0.144 0.000 0.727 442 N CB -1.180 37.461 38.487 0.256 0.000 0.950 442 N HN 0.580 nan 8.380 nan 0.000 0.541 443 G N -1.998 106.754 108.800 -0.079 0.000 2.352 443 G HA2 0.241 4.182 3.960 -0.032 0.000 0.283 443 G HA3 0.241 4.182 3.960 -0.032 0.000 0.283 443 G C -1.135 173.685 174.900 -0.134 0.000 1.308 443 G CA -0.432 44.741 45.100 0.122 0.000 0.892 443 G HN 0.221 nan 8.290 nan 0.000 0.504 444 L N 0.014 121.199 121.223 -0.063 0.000 2.399 444 L HA 0.851 5.172 4.340 -0.032 0.000 0.265 444 L C 0.521 177.296 176.870 -0.158 0.000 1.089 444 L CA -0.262 54.492 54.840 -0.144 0.000 0.802 444 L CB 1.431 43.438 42.059 -0.086 0.000 1.180 444 L HN 0.974 nan 8.230 nan 0.000 0.454 445 E N 0.000 120.124 120.200 -0.126 0.000 2.725 445 E HA 0.000 4.331 4.350 -0.032 0.000 0.291 445 E CA 0.000 56.349 56.400 -0.086 0.000 0.976 445 E CB 0.000 29.635 29.700 -0.108 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440