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 2gqf_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQYSENIIIG AGAAGLFCAA QLAKLGKSVT VFDNGKKIGR KILXSGGGFC DATA SEQUENCE NFTNLEVTPA HYLSQNPHFV KSALARYTNW DFISLVAEQG ITYHEKELGQ DATA SEQUENCE LFCDEGAEQI VEXLKSECDK YGAKILLRSE VSQVERIQND EKVRFVLQVN DATA SEQUENCE STQWQCKNLI VATGGLSXPG LGATPFGYQI AEQFGIPVIP PRASLVPFTY DATA SEQUENCE RETDKFLTAL SGISLPVTIT ALCGKSFYNQ LLFTHRGISG PAVLQISNYW DATA SEQUENCE QPTESVEIDL LPNHNVEEEI NQAKQSSPKQ XLKTILVRLL PKKLVELWIE DATA SEQUENCE QGIVQDEVIA NISKVRVKNL VDFIHHWEFT PNGTEGYRTA EVTXGGVDTK DATA SEQUENCE VISSKTXESN QVSGLYFIGE VLDVTGWLGG YNFQWAWSSA YACALSISRQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.441 174.600 -0.265 0.000 1.055 2 S CA 0.000 58.086 58.200 -0.190 0.000 1.107 2 S CB 0.000 63.147 63.200 -0.089 0.000 0.593 3 Q N 1.824 121.281 119.800 -0.572 0.000 2.443 3 Q HA 0.403 4.743 4.340 -0.000 0.000 0.232 3 Q C -0.746 175.074 176.000 -0.301 0.000 1.026 3 Q CA -0.021 55.354 55.803 -0.714 0.000 0.924 3 Q CB 0.712 28.311 28.738 -1.899 0.000 1.256 3 Q HN 0.741 nan 8.270 nan 0.000 0.519 4 Y N -0.907 119.291 120.300 -0.171 0.000 2.534 4 Y HA 0.405 4.955 4.550 -0.000 0.000 0.345 4 Y C -1.255 174.795 175.900 0.250 0.000 1.031 4 Y CA -0.541 57.619 58.100 0.100 0.000 1.022 4 Y CB 2.185 40.673 38.460 0.047 0.000 1.292 4 Y HN 0.549 nan 8.280 nan 0.000 0.459 5 S N 4.443 119.848 115.700 -0.491 0.000 2.689 5 S HA 0.164 4.634 4.470 -0.000 0.000 0.274 5 S C 0.340 174.614 174.600 -0.543 0.000 1.176 5 S CA -0.352 57.713 58.200 -0.225 0.000 1.014 5 S CB 1.119 64.385 63.200 0.109 0.000 1.071 5 S HN 1.005 nan 8.310 nan 0.000 0.478 6 E N 3.408 123.438 120.200 -0.284 0.000 2.169 6 E HA -0.193 4.157 4.350 -0.000 0.000 0.202 6 E C -0.100 176.443 176.600 -0.095 0.000 1.016 6 E CA 1.236 57.575 56.400 -0.102 0.000 0.817 6 E CB 0.071 29.827 29.700 0.093 0.000 0.736 6 E HN 0.637 nan 8.360 nan 0.000 0.462 7 N N 0.132 118.778 118.700 -0.090 0.000 2.346 7 N HA 0.339 5.079 4.740 -0.000 0.000 0.289 7 N C -1.017 174.446 175.510 -0.078 0.000 1.027 7 N CA -0.370 52.631 53.050 -0.081 0.000 0.864 7 N CB 1.924 40.352 38.487 -0.099 0.000 1.370 7 N HN 0.013 nan 8.380 nan 0.000 0.481 8 I N 2.350 122.886 120.570 -0.055 0.000 2.569 8 I HA 0.500 4.670 4.170 -0.000 0.000 0.296 8 I C -0.382 175.712 176.117 -0.038 0.000 1.028 8 I CA -0.739 60.554 61.300 -0.012 0.000 1.082 8 I CB 2.167 40.218 38.000 0.084 0.000 1.264 8 I HN 0.266 nan 8.210 nan 0.000 0.429 9 I N 6.372 126.925 120.570 -0.028 0.000 2.436 9 I HA 0.406 4.576 4.170 -0.000 0.000 0.289 9 I C -0.568 175.568 176.117 0.033 0.000 1.010 9 I CA -0.556 60.723 61.300 -0.036 0.000 1.098 9 I CB 2.136 40.093 38.000 -0.072 0.000 1.266 9 I HN 0.324 nan 8.210 nan 0.000 0.434 10 I N 5.765 126.354 120.570 0.031 0.000 2.306 10 I HA 0.581 4.751 4.170 -0.000 0.000 0.288 10 I C 0.400 176.544 176.117 0.045 0.000 1.036 10 I CA -0.312 61.028 61.300 0.067 0.000 1.221 10 I CB 0.974 39.037 38.000 0.105 0.000 1.385 10 I HN 0.819 nan 8.210 nan 0.000 0.472 11 G N 4.493 113.310 108.800 0.029 0.000 3.400 11 G HA2 0.146 4.106 3.960 -0.000 0.000 0.679 11 G HA3 0.146 4.106 3.960 -0.000 0.000 0.679 11 G C -0.448 174.457 174.900 0.009 0.000 1.239 11 G CA -0.423 44.688 45.100 0.018 0.000 1.049 11 G HN 0.870 nan 8.290 nan 0.000 0.539 12 A N 1.681 124.504 122.820 0.004 0.000 3.282 12 A HA 0.790 5.110 4.320 -0.000 0.000 0.287 12 A C 1.261 178.866 177.584 0.035 0.000 1.366 12 A CA 1.064 53.103 52.037 0.004 0.000 1.069 12 A CB -0.219 18.769 19.000 -0.019 0.000 1.109 12 A HN 1.983 nan 8.150 nan 0.000 0.638 13 G N -0.914 107.918 108.800 0.054 0.000 2.857 13 G HA2 0.495 4.455 3.960 -0.000 0.000 0.217 13 G HA3 0.495 4.455 3.960 -0.000 0.000 0.217 13 G C 1.198 176.171 174.900 0.121 0.000 1.357 13 G CA 0.220 45.370 45.100 0.084 0.000 1.033 13 G HN 0.607 nan 8.290 nan 0.000 0.571 14 A N -0.475 122.427 122.820 0.137 0.000 1.851 14 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 14 A C 2.736 180.411 177.584 0.151 0.000 1.195 14 A CA 3.188 55.307 52.037 0.136 0.000 0.622 14 A CB -1.174 17.795 19.000 -0.051 0.000 0.831 14 A HN 1.338 nan 8.150 nan 0.000 0.444 15 A N -0.846 121.985 122.820 0.019 0.000 1.898 15 A HA 0.175 4.495 4.320 -0.000 0.000 0.216 15 A C 2.440 180.080 177.584 0.094 0.000 1.181 15 A CA 1.938 53.983 52.037 0.015 0.000 0.620 15 A CB -1.421 17.546 19.000 -0.055 0.000 0.819 15 A HN 0.775 nan 8.150 nan 0.000 0.442 16 G N -0.026 108.818 108.800 0.073 0.000 2.433 16 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.216 16 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.216 16 G C 1.579 176.517 174.900 0.063 0.000 1.186 16 G CA 1.076 46.205 45.100 0.048 0.000 0.779 16 G HN 0.415 nan 8.290 nan 0.000 0.543 17 L N -0.883 120.402 121.223 0.103 0.000 1.994 17 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 17 L C 2.597 179.538 176.870 0.119 0.000 1.071 17 L CA 1.304 56.200 54.840 0.093 0.000 0.745 17 L CB -0.518 41.612 42.059 0.118 0.000 0.892 17 L HN 0.231 nan 8.230 nan 0.000 0.431 18 F N 0.028 120.028 119.950 0.082 0.000 2.095 18 F HA -0.307 4.220 4.527 -0.000 0.000 0.298 18 F C 2.721 178.504 175.800 -0.028 0.000 1.104 18 F CA 1.718 59.753 58.000 0.059 0.000 1.232 18 F CB -0.525 38.607 39.000 0.221 0.000 0.987 18 F HN 0.166 nan 8.300 nan 0.000 0.475 19 C N 0.476 119.910 119.300 0.224 0.000 2.429 19 C HA -0.074 4.386 4.460 -0.000 0.000 0.277 19 C C 3.086 178.019 174.990 -0.095 0.000 1.262 19 C CA 1.412 60.458 59.018 0.048 0.000 1.733 19 C CB -1.796 25.953 27.740 0.014 0.000 2.010 19 C HN 0.603 nan 8.230 nan 0.000 0.483 20 A N 0.293 123.065 122.820 -0.080 0.000 1.940 20 A HA 0.079 4.399 4.320 -0.000 0.000 0.219 20 A C 2.457 179.949 177.584 -0.153 0.000 1.176 20 A CA 2.318 54.286 52.037 -0.114 0.000 0.631 20 A CB -1.078 17.866 19.000 -0.093 0.000 0.814 20 A HN 0.847 nan 8.150 nan 0.000 0.446 21 A N -1.438 121.266 122.820 -0.194 0.000 1.873 21 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 21 A C 2.127 179.482 177.584 -0.381 0.000 1.186 21 A CA 1.605 53.483 52.037 -0.266 0.000 0.616 21 A CB -0.498 18.311 19.000 -0.317 0.000 0.823 21 A HN 0.431 nan 8.150 nan 0.000 0.442 22 Q N -0.190 119.351 119.800 -0.433 0.000 2.135 22 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 22 Q C 2.157 177.975 176.000 -0.303 0.000 0.981 22 Q CA 1.322 56.888 55.803 -0.396 0.000 0.856 22 Q CB -0.525 28.015 28.738 -0.330 0.000 0.902 22 Q HN 0.729 nan 8.270 nan 0.000 0.425 23 L N -0.355 120.722 121.223 -0.244 0.000 2.027 23 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 23 L C 2.406 179.178 176.870 -0.163 0.000 1.074 23 L CA 1.144 55.869 54.840 -0.192 0.000 0.745 23 L CB -0.620 41.340 42.059 -0.166 0.000 0.898 23 L HN 0.128 nan 8.230 nan 0.000 0.433 24 A N 0.035 122.762 122.820 -0.154 0.000 1.902 24 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 24 A C 2.367 179.885 177.584 -0.109 0.000 1.181 24 A CA 2.052 54.042 52.037 -0.077 0.000 0.623 24 A CB -0.488 18.505 19.000 -0.012 0.000 0.818 24 A HN 0.351 nan 8.150 nan 0.000 0.443 25 K N -0.368 119.794 120.400 -0.397 0.000 2.211 25 K HA 0.014 4.334 4.320 -0.000 0.000 0.203 25 K C 1.274 177.709 176.600 -0.275 0.000 1.050 25 K CA 1.049 56.916 56.287 -0.700 0.000 0.945 25 K CB -0.228 31.614 32.500 -1.097 0.000 0.732 25 K HN 0.486 nan 8.250 nan 0.000 0.451 26 L N 0.096 121.197 121.223 -0.203 0.000 2.591 26 L HA 0.172 4.512 4.340 -0.000 0.000 0.228 26 L C 0.656 177.485 176.870 -0.067 0.000 1.133 26 L CA 0.334 55.101 54.840 -0.121 0.000 0.880 26 L CB 0.304 42.281 42.059 -0.136 0.000 1.033 26 L HN 0.499 nan 8.230 nan 0.000 0.450 27 G N 0.522 109.293 108.800 -0.048 0.000 2.204 27 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.244 27 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.244 27 G C -0.116 174.773 174.900 -0.018 0.000 1.062 27 G CA -0.231 44.863 45.100 -0.011 0.000 0.798 27 G HN 0.147 nan 8.290 nan 0.000 0.496 28 K N 0.128 120.506 120.400 -0.037 0.000 2.318 28 K HA 0.616 4.936 4.320 -0.000 0.000 0.249 28 K C 0.012 176.595 176.600 -0.027 0.000 0.942 28 K CA -0.688 55.579 56.287 -0.034 0.000 0.808 28 K CB 1.880 34.342 32.500 -0.063 0.000 1.189 28 K HN 0.125 nan 8.250 nan 0.000 0.428 29 S N 0.908 116.605 115.700 -0.005 0.000 2.505 29 S HA 0.313 4.783 4.470 -0.000 0.000 0.276 29 S C -0.352 174.230 174.600 -0.030 0.000 1.274 29 S CA -0.622 57.579 58.200 0.001 0.000 1.053 29 S CB 0.710 63.936 63.200 0.043 0.000 0.919 29 S HN 0.380 nan 8.310 nan 0.000 0.490 30 V N 4.000 123.883 119.914 -0.052 0.000 2.851 30 V HA 0.608 4.728 4.120 -0.000 0.000 0.307 30 V C -0.864 175.152 176.094 -0.129 0.000 1.129 30 V CA -0.301 61.945 62.300 -0.090 0.000 0.932 30 V CB 2.553 34.311 31.823 -0.110 0.000 1.024 30 V HN 0.866 nan 8.190 nan 0.000 0.426 31 T N 5.474 119.913 114.554 -0.191 0.000 2.829 31 T HA 0.680 5.029 4.350 -0.000 0.000 0.280 31 T C -0.818 173.590 174.700 -0.487 0.000 0.999 31 T CA -0.404 61.471 62.100 -0.375 0.000 0.983 31 T CB 1.665 70.222 68.868 -0.519 0.000 0.968 31 T HN 0.562 nan 8.240 nan 0.000 0.446 32 V N 3.800 123.386 119.914 -0.548 0.000 2.448 32 V HA 0.566 4.685 4.120 -0.000 0.000 0.295 32 V C -0.935 174.786 176.094 -0.621 0.000 1.025 32 V CA -0.838 61.204 62.300 -0.429 0.000 0.859 32 V CB 0.977 32.665 31.823 -0.225 0.000 0.988 32 V HN 0.776 nan 8.190 nan 0.000 0.431 33 F N 2.533 122.354 119.950 -0.216 0.000 2.450 33 F HA 0.625 5.152 4.527 -0.000 0.000 0.332 33 F C 0.249 175.958 175.800 -0.152 0.000 1.093 33 F CA -0.449 57.419 58.000 -0.219 0.000 1.003 33 F CB 1.631 40.462 39.000 -0.281 0.000 1.151 33 F HN 0.428 nan 8.300 nan 0.000 0.474 34 D N 1.879 122.303 120.400 0.040 0.000 2.970 34 D HA 0.054 4.693 4.640 -0.000 0.000 0.230 34 D C 0.007 176.297 176.300 -0.018 0.000 1.276 34 D CA -0.348 53.650 54.000 -0.004 0.000 0.910 34 D CB 1.382 42.170 40.800 -0.020 0.000 1.590 34 D HN 0.662 nan 8.370 nan 0.000 0.551 35 N N 2.284 120.956 118.700 -0.047 0.000 2.520 35 N HA -0.043 4.696 4.740 -0.000 0.000 0.185 35 N C 0.750 176.239 175.510 -0.035 0.000 1.068 35 N CA 0.096 53.111 53.050 -0.058 0.000 0.911 35 N CB 0.091 38.522 38.487 -0.094 0.000 0.961 35 N HN 0.327 nan 8.380 nan 0.000 0.446 36 G N 0.325 109.111 108.800 -0.024 0.000 2.557 36 G HA2 0.256 4.216 3.960 -0.000 0.000 0.292 36 G HA3 0.256 4.216 3.960 -0.000 0.000 0.292 36 G C 0.431 175.325 174.900 -0.011 0.000 1.237 36 G CA -0.584 44.507 45.100 -0.014 0.000 0.978 36 G HN 0.122 nan 8.290 nan 0.000 0.498 37 K N -0.735 119.662 120.400 -0.006 0.000 2.323 37 K HA 0.134 4.454 4.320 -0.000 0.000 0.197 37 K C 0.402 176.999 176.600 -0.005 0.000 1.043 37 K CA 0.717 57.001 56.287 -0.005 0.000 0.997 37 K CB 0.315 32.814 32.500 -0.002 0.000 0.807 37 K HN 0.242 nan 8.250 nan 0.000 0.497 38 K N 1.160 121.558 120.400 -0.002 0.000 2.477 38 K HA 0.361 4.681 4.320 -0.000 0.000 0.255 38 K C -0.408 176.193 176.600 0.002 0.000 0.952 38 K CA -0.734 55.553 56.287 -0.001 0.000 0.826 38 K CB 2.419 34.921 32.500 0.003 0.000 1.331 38 K HN -0.039 nan 8.250 nan 0.000 0.437 39 I N -1.743 118.827 120.570 0.001 0.000 2.823 39 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 39 I C 0.809 176.942 176.117 0.026 0.000 1.091 39 I CA -0.017 61.288 61.300 0.008 0.000 1.365 39 I CB 0.474 38.474 38.000 0.000 0.000 1.427 39 I HN 0.767 nan 8.210 nan 0.000 0.583 40 G N 3.942 112.768 108.800 0.043 0.000 2.395 40 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.292 40 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.292 40 G C 0.811 175.753 174.900 0.069 0.000 0.953 40 G CA 0.744 45.885 45.100 0.069 0.000 1.207 40 G HN 0.900 nan 8.290 nan 0.000 0.503 41 R N -0.554 119.982 120.500 0.060 0.000 2.120 41 R HA -0.035 4.305 4.340 -0.000 0.000 0.234 41 R C 2.645 178.994 176.300 0.081 0.000 1.123 41 R CA 1.666 57.800 56.100 0.056 0.000 0.975 41 R CB -0.104 30.220 30.300 0.040 0.000 0.866 41 R HN 0.504 nan 8.270 nan 0.000 0.446 42 K N 0.116 120.583 120.400 0.111 0.000 2.243 42 K HA 0.038 4.358 4.320 -0.000 0.000 0.201 42 K C 1.944 178.693 176.600 0.249 0.000 1.051 42 K CA 0.693 57.069 56.287 0.148 0.000 0.970 42 K CB 0.138 32.718 32.500 0.133 0.000 0.755 42 K HN 0.137 nan 8.250 nan 0.000 0.465 43 I N 1.562 122.285 120.570 0.255 0.000 2.226 43 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 43 I C 1.318 177.527 176.117 0.153 0.000 1.100 43 I CA 0.795 62.228 61.300 0.221 0.000 1.374 43 I CB -0.285 37.745 38.000 0.051 0.000 1.057 43 I HN 0.062 nan 8.210 nan 0.000 0.413 47 G N 0.391 109.343 108.800 0.253 0.000 2.321 47 G HA2 0.202 4.161 3.960 -0.000 0.000 0.287 47 G HA3 0.202 4.161 3.960 -0.000 0.000 0.287 47 G C 1.597 176.798 174.900 0.503 0.000 1.018 47 G CA 1.111 46.444 45.100 0.387 0.000 0.855 47 G HN 2.641 nan 8.290 nan 0.000 0.507 48 G N -1.689 107.308 108.800 0.329 0.000 2.203 48 G HA2 0.226 4.186 3.960 -0.000 0.000 0.263 48 G HA3 0.226 4.186 3.960 -0.000 0.000 0.263 48 G C 1.847 176.913 174.900 0.277 0.000 1.012 48 G CA 0.920 46.197 45.100 0.295 0.000 0.749 48 G HN 2.664 nan 8.290 nan 0.000 0.512 49 G N -2.599 106.308 108.800 0.178 0.000 2.201 49 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.212 49 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.212 49 G C 0.668 175.389 174.900 -0.299 0.000 0.994 49 G CA 0.528 45.574 45.100 -0.090 0.000 0.644 49 G HN 1.006 nan 8.290 nan 0.000 0.508 50 F N -0.183 119.919 119.950 0.253 0.000 2.746 50 F HA 0.500 5.027 4.527 -0.000 0.000 0.313 50 F C 1.615 177.612 175.800 0.328 0.000 1.095 50 F CA 0.014 58.196 58.000 0.304 0.000 1.224 50 F CB 0.660 39.889 39.000 0.381 0.000 1.060 50 F HN 0.629 nan 8.300 nan 0.000 0.584 51 C N 2.692 122.241 119.300 0.416 0.000 1.906 51 C HA -0.228 4.232 4.460 -0.000 0.000 0.251 51 C C 0.465 175.546 174.990 0.152 0.000 0.770 51 C CA -0.626 58.570 59.018 0.297 0.000 3.086 51 C CB -2.310 25.571 27.740 0.235 0.000 1.757 51 C HN 0.717 nan 8.230 nan 0.000 0.296 52 N N 3.949 122.534 118.700 -0.192 0.000 2.739 52 N HA 0.338 5.078 4.740 -0.000 0.000 0.266 52 N C 1.135 176.557 175.510 -0.145 0.000 1.168 52 N CA -0.009 52.597 53.050 -0.740 0.000 1.055 52 N CB 0.039 37.955 38.487 -0.953 0.000 1.393 52 N HN 0.758 nan 8.380 nan 0.000 0.514 53 F N 1.024 120.956 119.950 -0.029 0.000 2.546 53 F HA 0.217 4.744 4.527 -0.000 0.000 0.298 53 F C 0.852 176.757 175.800 0.175 0.000 1.120 53 F CA -0.117 57.977 58.000 0.157 0.000 1.456 53 F CB -0.205 38.935 39.000 0.234 0.000 1.088 53 F HN 0.118 nan 8.300 nan 0.000 0.572 54 T N -0.769 113.611 114.554 -0.290 0.000 2.648 54 T HA 0.211 4.561 4.350 -0.000 0.000 0.300 54 T C -2.336 172.058 174.700 -0.510 0.000 1.751 54 T CA -0.971 60.968 62.100 -0.269 0.000 0.959 54 T CB 0.922 69.750 68.868 -0.067 0.000 1.888 54 T HN 0.276 nan 8.240 nan 0.000 0.480 55 N N 1.084 119.461 118.700 -0.537 0.000 2.264 55 N HA 0.388 5.128 4.740 -0.000 0.000 0.288 55 N C 0.871 176.133 175.510 -0.414 0.000 1.094 55 N CA -0.490 52.229 53.050 -0.552 0.000 0.817 55 N CB 1.921 39.856 38.487 -0.920 0.000 1.604 55 N HN 0.620 nan 8.380 nan 0.000 0.473 56 L N 0.568 121.623 121.223 -0.280 0.000 2.191 56 L HA 0.011 4.351 4.340 -0.000 0.000 0.212 56 L C 0.878 177.721 176.870 -0.046 0.000 1.103 56 L CA 1.078 55.821 54.840 -0.161 0.000 0.769 56 L CB -0.001 42.050 42.059 -0.015 0.000 0.908 56 L HN 0.505 nan 8.230 nan 0.000 0.438 57 E N 0.908 121.059 120.200 -0.082 0.000 2.173 57 E HA 0.280 4.630 4.350 -0.000 0.000 0.249 57 E C -1.413 175.058 176.600 -0.215 0.000 0.923 57 E CA -0.228 56.144 56.400 -0.047 0.000 0.754 57 E CB 1.127 30.849 29.700 0.037 0.000 1.177 57 E HN -0.117 nan 8.360 nan 0.000 0.430 58 V N 3.503 123.349 119.914 -0.114 0.000 2.417 58 V HA 0.457 4.577 4.120 -0.000 0.000 0.291 58 V C 0.246 176.394 176.094 0.090 0.000 1.024 58 V CA -0.394 61.879 62.300 -0.046 0.000 0.861 58 V CB 1.608 33.450 31.823 0.031 0.000 0.985 58 V HN 0.726 nan 8.190 nan 0.000 0.436 59 T N 2.281 116.970 114.554 0.225 0.000 2.843 59 T HA 0.484 4.834 4.350 -0.000 0.000 0.302 59 T C -2.579 172.310 174.700 0.315 0.000 1.232 59 T CA -1.810 60.449 62.100 0.265 0.000 1.009 59 T CB 2.289 71.306 68.868 0.249 0.000 1.254 59 T HN 0.261 nan 8.240 nan 0.000 0.504 60 P HA 0.068 nan 4.420 nan 0.000 0.221 60 P C 1.418 178.803 177.300 0.143 0.000 1.145 60 P CA 1.128 64.329 63.100 0.168 0.000 0.795 60 P CB -0.199 31.539 31.700 0.064 0.000 0.775 61 A N -1.229 121.608 122.820 0.028 0.000 2.168 61 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 61 A C 1.210 178.536 177.584 -0.430 0.000 1.152 61 A CA 1.106 53.067 52.037 -0.127 0.000 0.716 61 A CB -1.383 17.514 19.000 -0.172 0.000 0.794 61 A HN 0.272 nan 8.150 nan 0.000 0.465 62 H N -2.479 116.247 119.070 -0.573 0.000 2.536 62 H HA 0.284 4.840 4.556 -0.000 0.000 0.276 62 H C -0.947 173.662 175.328 -1.200 0.000 1.019 62 H CA 0.429 55.569 56.048 -1.515 0.000 1.159 62 H CB -0.233 28.503 29.762 -1.710 0.000 1.373 62 H HN 0.549 nan 8.280 nan 0.000 0.584 63 Y N -0.045 120.105 120.300 -0.250 0.000 2.462 63 Y HA 0.330 4.880 4.550 -0.000 0.000 0.346 63 Y C -0.522 175.328 175.900 -0.084 0.000 0.976 63 Y CA -1.196 56.826 58.100 -0.130 0.000 1.044 63 Y CB 1.638 40.002 38.460 -0.161 0.000 1.230 63 Y HN -0.092 nan 8.280 nan 0.000 0.455 64 L N 2.458 123.698 121.223 0.029 0.000 2.309 64 L HA 0.648 4.987 4.340 -0.000 0.000 0.282 64 L C -0.068 176.759 176.870 -0.071 0.000 1.036 64 L CA -0.121 54.677 54.840 -0.070 0.000 0.806 64 L CB 1.231 43.183 42.059 -0.179 0.000 1.220 64 L HN 0.734 nan 8.230 nan 0.000 0.429 65 S N 1.146 116.800 115.700 -0.077 0.000 2.565 65 S HA 0.263 4.733 4.470 -0.000 0.000 0.274 65 S C 0.240 174.792 174.600 -0.080 0.000 1.144 65 S CA -0.441 57.701 58.200 -0.097 0.000 0.849 65 S CB 1.522 64.660 63.200 -0.104 0.000 1.103 65 S HN 0.590 nan 8.310 nan 0.000 0.455 66 Q N 1.460 121.202 119.800 -0.098 0.000 2.297 66 Q HA 0.063 4.403 4.340 -0.000 0.000 0.204 66 Q C 0.240 176.208 176.000 -0.054 0.000 0.962 66 Q CA 0.913 56.669 55.803 -0.079 0.000 0.879 66 Q CB -0.366 28.314 28.738 -0.097 0.000 0.947 66 Q HN 0.552 nan 8.270 nan 0.000 0.462 67 N N 1.230 119.896 118.700 -0.058 0.000 2.621 67 N HA 0.108 4.848 4.740 -0.000 0.000 0.237 67 N C -1.936 173.605 175.510 0.052 0.000 0.997 67 N CA -1.928 51.121 53.050 -0.002 0.000 0.918 67 N CB 1.322 39.791 38.487 -0.029 0.000 1.122 67 N HN -0.173 nan 8.380 nan 0.000 0.510 68 P HA -0.131 nan 4.420 nan 0.000 0.219 68 P C 0.749 178.129 177.300 0.133 0.000 1.150 68 P CA 1.155 64.306 63.100 0.085 0.000 0.814 68 P CB 0.293 32.039 31.700 0.076 0.000 0.787 69 H N -1.636 117.473 119.070 0.065 0.000 2.547 69 H HA 0.053 4.609 4.556 -0.000 0.000 0.272 69 H C 1.664 177.048 175.328 0.093 0.000 0.989 69 H CA 0.221 56.309 56.048 0.067 0.000 1.214 69 H CB -0.682 29.116 29.762 0.060 0.000 1.389 69 H HN -0.080 nan 8.280 nan 0.000 0.577 70 F N -0.112 119.801 119.950 -0.063 0.000 2.014 70 F HA -0.204 4.323 4.527 -0.000 0.000 0.295 70 F C 2.337 178.062 175.800 -0.125 0.000 1.145 70 F CA 1.574 59.516 58.000 -0.098 0.000 1.178 70 F CB -0.920 38.023 39.000 -0.094 0.000 0.972 70 F HN 0.010 nan 8.300 nan 0.000 0.476 71 V N 1.215 121.029 119.914 -0.167 0.000 2.453 71 V HA -0.387 3.733 4.120 -0.000 0.000 0.252 71 V C 2.534 178.535 176.094 -0.154 0.000 1.068 71 V CA 2.328 64.455 62.300 -0.288 0.000 1.070 71 V CB -0.752 30.812 31.823 -0.432 0.000 0.664 71 V HN 0.415 nan 8.190 nan 0.000 0.461 72 K N -0.297 120.005 120.400 -0.164 0.000 2.059 72 K HA -0.295 4.025 4.320 -0.000 0.000 0.212 72 K C 2.424 178.970 176.600 -0.090 0.000 1.050 72 K CA 2.271 58.490 56.287 -0.112 0.000 0.927 72 K CB -0.446 31.961 32.500 -0.156 0.000 0.714 72 K HN 0.467 nan 8.250 nan 0.000 0.447 73 S N -0.186 115.422 115.700 -0.154 0.000 2.354 73 S HA -0.187 4.283 4.470 -0.000 0.000 0.219 73 S C 2.034 176.619 174.600 -0.026 0.000 1.035 73 S CA 1.711 59.853 58.200 -0.096 0.000 1.037 73 S CB -0.545 62.571 63.200 -0.140 0.000 0.956 73 S HN 0.522 nan 8.310 nan 0.000 0.428 74 A N 1.162 123.964 122.820 -0.029 0.000 1.978 74 A HA 0.028 4.347 4.320 -0.000 0.000 0.220 74 A C 2.264 179.886 177.584 0.063 0.000 1.170 74 A CA 1.478 53.525 52.037 0.017 0.000 0.636 74 A CB -0.762 18.196 19.000 -0.070 0.000 0.810 74 A HN 0.609 nan 8.150 nan 0.000 0.448 75 L N -1.336 119.936 121.223 0.082 0.000 2.156 75 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 75 L C 2.925 179.836 176.870 0.069 0.000 1.095 75 L CA 0.947 55.840 54.840 0.088 0.000 0.770 75 L CB -0.403 41.709 42.059 0.088 0.000 0.914 75 L HN 0.460 nan 8.230 nan 0.000 0.439 76 A N -0.263 122.589 122.820 0.053 0.000 2.021 76 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 76 A C 2.397 180.013 177.584 0.053 0.000 1.163 76 A CA 0.698 52.763 52.037 0.046 0.000 0.676 76 A CB -0.314 18.707 19.000 0.035 0.000 0.818 76 A HN 0.301 nan 8.150 nan 0.000 0.453 77 R N -2.241 118.310 120.500 0.084 0.000 2.062 77 R HA -0.068 4.272 4.340 -0.000 0.000 0.229 77 R C -0.306 176.059 176.300 0.108 0.000 1.128 77 R CA 1.096 57.277 56.100 0.135 0.000 0.960 77 R CB -0.133 30.296 30.300 0.214 0.000 0.855 77 R HN 0.381 nan 8.270 nan 0.000 0.432 78 Y N 2.039 122.309 120.300 -0.050 0.000 2.447 78 Y HA 0.216 4.766 4.550 -0.000 0.000 0.325 78 Y C -0.524 175.344 175.900 -0.055 0.000 0.976 78 Y CA -0.876 57.113 58.100 -0.186 0.000 1.280 78 Y CB 0.948 39.222 38.460 -0.310 0.000 1.104 78 Y HN 0.120 nan 8.280 nan 0.000 0.486 79 T N 0.453 114.833 114.554 -0.290 0.000 2.824 79 T HA 0.113 4.463 4.350 -0.000 0.000 0.277 79 T C 1.225 175.839 174.700 -0.144 0.000 0.975 79 T CA -0.246 61.781 62.100 -0.121 0.000 0.966 79 T CB 0.772 69.636 68.868 -0.007 0.000 1.054 79 T HN 0.660 nan 8.240 nan 0.000 0.533 80 N N -0.172 118.497 118.700 -0.050 0.000 2.223 80 N HA -0.128 4.612 4.740 -0.000 0.000 0.185 80 N C 1.343 176.705 175.510 -0.245 0.000 1.016 80 N CA 1.287 54.261 53.050 -0.126 0.000 0.863 80 N CB -0.869 37.486 38.487 -0.221 0.000 0.983 80 N HN 0.834 nan 8.380 nan 0.000 0.429 81 W N 1.212 122.470 121.300 -0.070 0.000 2.518 81 W HA 0.109 4.769 4.660 -0.000 0.000 0.273 81 W C 1.608 178.042 176.519 -0.141 0.000 1.247 81 W CA 0.326 57.625 57.345 -0.076 0.000 1.288 81 W CB 0.120 29.542 29.460 -0.063 0.000 1.107 81 W HN -0.016 nan 8.180 nan 0.000 0.586 82 D N -0.595 119.739 120.400 -0.111 0.000 2.144 82 D HA -0.174 4.466 4.640 -0.000 0.000 0.200 82 D C 1.745 177.893 176.300 -0.254 0.000 0.978 82 D CA 1.175 54.980 54.000 -0.325 0.000 0.833 82 D CB -0.530 39.737 40.800 -0.890 0.000 0.961 82 D HN 0.178 nan 8.370 nan 0.000 0.470 83 F N 1.009 120.746 119.950 -0.355 0.000 2.270 83 F HA 0.052 4.579 4.527 -0.000 0.000 0.295 83 F C 2.219 177.903 175.800 -0.194 0.000 1.087 83 F CA 0.491 58.383 58.000 -0.179 0.000 1.365 83 F CB 0.038 38.955 39.000 -0.137 0.000 1.056 83 F HN -0.205 nan 8.300 nan 0.000 0.506 84 I N -0.669 119.807 120.570 -0.156 0.000 2.264 84 I HA -0.328 3.842 4.170 -0.000 0.000 0.248 84 I C 2.648 178.651 176.117 -0.191 0.000 1.111 84 I CA 1.542 62.673 61.300 -0.281 0.000 1.382 84 I CB -0.610 37.108 38.000 -0.470 0.000 1.060 84 I HN 0.185 nan 8.210 nan 0.000 0.418 85 S N 0.892 116.551 115.700 -0.069 0.000 2.368 85 S HA -0.151 4.318 4.470 -0.000 0.000 0.224 85 S C 1.997 176.532 174.600 -0.107 0.000 1.029 85 S CA 1.111 59.309 58.200 -0.003 0.000 0.988 85 S CB -0.274 62.954 63.200 0.048 0.000 0.838 85 S HN 0.377 nan 8.310 nan 0.000 0.462 86 L N 1.693 122.785 121.223 -0.220 0.000 2.083 86 L HA 0.042 4.382 4.340 -0.000 0.000 0.209 86 L C 2.174 178.823 176.870 -0.369 0.000 1.083 86 L CA 1.660 56.339 54.840 -0.268 0.000 0.752 86 L CB -0.797 41.081 42.059 -0.302 0.000 0.899 86 L HN 0.203 nan 8.230 nan 0.000 0.433 87 V N 0.354 119.932 119.914 -0.560 0.000 2.261 87 V HA -0.266 3.853 4.120 -0.000 0.000 0.246 87 V C 2.856 178.838 176.094 -0.187 0.000 1.047 87 V CA 1.740 63.724 62.300 -0.526 0.000 1.015 87 V CB -1.396 29.954 31.823 -0.788 0.000 0.642 87 V HN 0.626 nan 8.190 nan 0.000 0.446 88 A N -0.372 122.435 122.820 -0.022 0.000 1.902 88 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 88 A C 2.326 179.921 177.584 0.018 0.000 1.181 88 A CA 1.801 53.908 52.037 0.116 0.000 0.623 88 A CB -0.526 18.605 19.000 0.219 0.000 0.818 88 A HN 0.522 nan 8.150 nan 0.000 0.443 89 E N -0.315 119.873 120.200 -0.020 0.000 2.268 89 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 89 E C 1.681 178.252 176.600 -0.048 0.000 0.995 89 E CA 1.327 57.710 56.400 -0.027 0.000 0.836 89 E CB -0.106 29.576 29.700 -0.032 0.000 0.763 89 E HN 0.576 nan 8.360 nan 0.000 0.491 90 Q N -0.389 119.360 119.800 -0.085 0.000 2.444 90 Q HA 0.109 4.449 4.340 -0.000 0.000 0.206 90 Q C 0.698 176.656 176.000 -0.070 0.000 0.948 90 Q CA 0.825 56.571 55.803 -0.095 0.000 0.946 90 Q CB -0.118 28.525 28.738 -0.159 0.000 1.027 90 Q HN 0.404 nan 8.270 nan 0.000 0.513 91 G N 0.192 108.965 108.800 -0.044 0.000 2.160 91 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 91 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 91 G C -0.091 174.798 174.900 -0.018 0.000 1.022 91 G CA 0.262 45.346 45.100 -0.026 0.000 0.741 91 G HN 0.343 nan 8.290 nan 0.000 0.508 92 I N 1.182 121.743 120.570 -0.015 0.000 2.392 92 I HA 0.376 4.545 4.170 -0.000 0.000 0.295 92 I C 0.480 176.660 176.117 0.105 0.000 0.985 92 I CA -0.615 60.693 61.300 0.014 0.000 1.221 92 I CB 1.778 39.737 38.000 -0.068 0.000 1.366 92 I HN 0.031 nan 8.210 nan 0.000 0.467 93 T N 5.788 120.403 114.554 0.101 0.000 2.837 93 T HA 0.551 4.901 4.350 -0.000 0.000 0.285 93 T C -0.795 174.040 174.700 0.226 0.000 0.984 93 T CA -0.313 61.823 62.100 0.059 0.000 1.049 93 T CB 0.796 69.677 68.868 0.022 0.000 0.947 93 T HN 0.476 nan 8.240 nan 0.000 0.472 94 Y N 0.118 120.553 120.300 0.224 0.000 2.644 94 Y HA 0.781 5.331 4.550 -0.000 0.000 0.338 94 Y C -0.472 175.623 175.900 0.326 0.000 1.119 94 Y CA -1.449 56.861 58.100 0.350 0.000 1.060 94 Y CB 1.307 40.056 38.460 0.481 0.000 1.294 94 Y HN 0.797 nan 8.280 nan 0.000 0.472 95 H N -1.029 118.236 119.070 0.325 0.000 2.977 95 H HA 0.495 5.050 4.556 -0.000 0.000 0.350 95 H C -1.706 173.757 175.328 0.226 0.000 1.238 95 H CA -1.050 55.105 56.048 0.179 0.000 1.124 95 H CB 2.144 31.943 29.762 0.062 0.000 1.866 95 H HN 0.931 nan 8.280 nan 0.000 0.550 96 E N 1.243 121.508 120.200 0.109 0.000 2.146 96 E HA 0.121 4.471 4.350 -0.000 0.000 0.282 96 E C 0.464 177.077 176.600 0.022 0.000 0.989 96 E CA -0.426 56.000 56.400 0.044 0.000 0.799 96 E CB 1.486 31.238 29.700 0.088 0.000 1.088 96 E HN 0.662 nan 8.360 nan 0.000 0.397 97 K N 3.835 124.217 120.400 -0.030 0.000 2.029 97 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 97 K C 0.011 176.614 176.600 0.005 0.000 1.042 97 K CA 1.165 57.391 56.287 -0.101 0.000 0.949 97 K CB 0.306 32.566 32.500 -0.399 0.000 0.740 97 K HN 0.692 nan 8.250 nan 0.000 0.442 98 E N -1.291 118.950 120.200 0.068 0.000 2.392 98 E HA 0.090 4.440 4.350 -0.000 0.000 0.281 98 E C -0.538 176.129 176.600 0.111 0.000 1.088 98 E CA -0.523 55.923 56.400 0.077 0.000 0.850 98 E CB 0.385 30.119 29.700 0.056 0.000 1.267 98 E HN 0.082 nan 8.360 nan 0.000 0.438 99 L N 1.287 122.580 121.223 0.116 0.000 3.678 99 L HA -0.327 4.013 4.340 -0.000 0.000 0.425 99 L C 1.122 178.071 176.870 0.132 0.000 1.240 99 L CA 0.991 55.920 54.840 0.149 0.000 0.876 99 L CB -2.055 40.119 42.059 0.191 0.000 1.766 99 L HN 1.179 nan 8.230 nan 0.000 0.917 100 G N -1.386 107.464 108.800 0.084 0.000 2.189 100 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.267 100 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.267 100 G C 0.322 175.187 174.900 -0.059 0.000 0.975 100 G CA 0.654 45.766 45.100 0.020 0.000 0.644 100 G HN 0.593 nan 8.290 nan 0.000 0.537 101 Q N -0.018 119.784 119.800 0.003 0.000 2.274 101 Q HA 0.525 4.864 4.340 -0.000 0.000 0.280 101 Q C 0.400 176.369 176.000 -0.052 0.000 1.047 101 Q CA 0.316 56.095 55.803 -0.039 0.000 0.907 101 Q CB 0.628 29.486 28.738 0.201 0.000 1.171 101 Q HN 0.489 nan 8.270 nan 0.000 0.381 102 L N 3.752 124.755 121.223 -0.367 0.000 2.322 102 L HA 0.565 4.904 4.340 -0.000 0.000 0.281 102 L C -0.772 175.739 176.870 -0.598 0.000 1.014 102 L CA -0.596 53.977 54.840 -0.443 0.000 0.815 102 L CB 0.585 42.148 42.059 -0.826 0.000 1.247 102 L HN 0.511 nan 8.230 nan 0.000 0.421 103 F N 0.231 119.972 119.950 -0.348 0.000 2.611 103 F HA 0.493 5.020 4.527 -0.000 0.000 0.324 103 F C 0.198 176.220 175.800 0.371 0.000 1.061 103 F CA -0.917 57.075 58.000 -0.013 0.000 0.954 103 F CB 1.391 40.343 39.000 -0.080 0.000 1.301 103 F HN 0.309 nan 8.300 nan 0.000 0.482 104 C N 1.587 121.326 119.300 0.730 0.000 2.463 104 C HA 0.209 4.669 4.460 -0.000 0.000 0.380 104 C C 1.347 176.703 174.990 0.611 0.000 1.264 104 C CA -0.505 58.886 59.018 0.622 0.000 2.161 104 C CB 0.611 28.613 27.740 0.436 0.000 2.515 104 C HN 0.749 nan 8.230 nan 0.000 0.565 105 D N 0.702 121.384 120.400 0.469 0.000 2.162 105 D HA -0.047 4.593 4.640 -0.000 0.000 0.203 105 D C 1.219 177.742 176.300 0.373 0.000 0.967 105 D CA 1.194 55.401 54.000 0.344 0.000 0.840 105 D CB 0.006 40.915 40.800 0.181 0.000 0.972 105 D HN 0.601 nan 8.370 nan 0.000 0.482 106 E N 0.540 120.924 120.200 0.307 0.000 2.370 106 E HA 0.388 4.738 4.350 -0.000 0.000 0.194 106 E C 0.862 177.567 176.600 0.174 0.000 1.057 106 E CA -0.209 56.327 56.400 0.227 0.000 1.011 106 E CB 0.210 29.984 29.700 0.124 0.000 1.132 106 E HN 0.181 nan 8.360 nan 0.000 0.450 107 G N 0.725 109.683 108.800 0.263 0.000 2.730 107 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 107 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 107 G C 0.786 175.719 174.900 0.056 0.000 1.343 107 G CA -0.352 44.724 45.100 -0.041 0.000 0.826 107 G HN 0.235 nan 8.290 nan 0.000 0.582 108 A N -0.335 122.489 122.820 0.008 0.000 2.070 108 A HA 0.299 4.619 4.320 -0.000 0.000 0.220 108 A C 2.546 180.141 177.584 0.018 0.000 1.159 108 A CA 2.734 54.805 52.037 0.057 0.000 0.656 108 A CB -1.017 18.019 19.000 0.061 0.000 0.800 108 A HN 2.346 nan 8.150 nan 0.000 0.453 109 E N -0.377 119.818 120.200 -0.008 0.000 2.209 109 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 109 E C 1.902 178.496 176.600 -0.011 0.000 0.993 109 E CA 1.598 57.992 56.400 -0.011 0.000 0.819 109 E CB -0.670 29.018 29.700 -0.020 0.000 0.745 109 E HN 0.731 nan 8.360 nan 0.000 0.477 110 Q N -0.323 119.475 119.800 -0.004 0.000 2.050 110 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 110 Q C 2.382 178.342 176.000 -0.066 0.000 0.980 110 Q CA 1.243 57.030 55.803 -0.026 0.000 0.840 110 Q CB -0.331 28.401 28.738 -0.010 0.000 0.898 110 Q HN 0.564 nan 8.270 nan 0.000 0.424 111 I N 0.382 120.910 120.570 -0.070 0.000 2.142 111 I HA -0.203 3.967 4.170 -0.000 0.000 0.240 111 I C 2.499 178.587 176.117 -0.049 0.000 1.078 111 I CA 0.943 62.186 61.300 -0.095 0.000 1.343 111 I CB -1.391 36.570 38.000 -0.065 0.000 1.046 111 I HN -0.028 nan 8.210 nan 0.000 0.405 112 V N 0.489 120.394 119.914 -0.016 0.000 2.392 112 V HA -0.211 3.909 4.120 -0.000 0.000 0.249 112 V C 1.497 177.582 176.094 -0.015 0.000 1.059 112 V CA 1.148 63.449 62.300 0.001 0.000 1.051 112 V CB -0.653 31.176 31.823 0.010 0.000 0.658 112 V HN 0.435 nan 8.190 nan 0.000 0.455 116 K N 1.086 121.473 120.400 -0.022 0.000 2.209 116 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 116 K C 1.917 178.501 176.600 -0.026 0.000 1.048 116 K CA 2.147 58.420 56.287 -0.023 0.000 0.940 116 K CB -0.130 32.357 32.500 -0.021 0.000 0.729 116 K HN 0.236 nan 8.250 nan 0.000 0.451 117 S N -0.139 115.543 115.700 -0.030 0.000 2.377 117 S HA -0.042 4.427 4.470 -0.000 0.000 0.223 117 S C 1.583 176.177 174.600 -0.011 0.000 1.030 117 S CA 0.704 58.886 58.200 -0.031 0.000 0.970 117 S CB -0.272 62.904 63.200 -0.040 0.000 0.830 117 S HN 0.352 nan 8.310 nan 0.000 0.473 118 E N 0.733 120.938 120.200 0.008 0.000 2.072 118 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 118 E C 2.375 179.069 176.600 0.157 0.000 0.985 118 E CA 1.094 57.557 56.400 0.105 0.000 0.801 118 E CB -0.795 28.907 29.700 0.002 0.000 0.750 118 E HN 0.580 nan 8.360 nan 0.000 0.452 119 C N 1.472 120.794 119.300 0.036 0.000 2.429 119 C HA -0.119 4.341 4.460 -0.000 0.000 0.277 119 C C 2.251 177.255 174.990 0.023 0.000 1.262 119 C CA 0.591 59.619 59.018 0.018 0.000 1.733 119 C CB -0.741 26.981 27.740 -0.030 0.000 2.010 119 C HN 0.396 nan 8.230 nan 0.000 0.483 120 D N 0.498 120.895 120.400 -0.004 0.000 2.117 120 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 120 D C 2.140 178.409 176.300 -0.052 0.000 0.982 120 D CA 1.031 55.014 54.000 -0.028 0.000 0.828 120 D CB -0.497 40.280 40.800 -0.039 0.000 0.967 120 D HN 0.534 nan 8.370 nan 0.000 0.464 121 K N -0.179 120.175 120.400 -0.076 0.000 2.103 121 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 121 K C 1.207 177.587 176.600 -0.365 0.000 1.048 121 K CA 1.183 57.321 56.287 -0.248 0.000 0.930 121 K CB -0.030 32.260 32.500 -0.350 0.000 0.716 121 K HN 0.190 nan 8.250 nan 0.000 0.444 122 Y N -1.403 118.857 120.300 -0.066 0.000 2.458 122 Y HA 0.273 4.823 4.550 -0.000 0.000 0.256 122 Y C 1.253 177.118 175.900 -0.057 0.000 1.159 122 Y CA 0.197 58.259 58.100 -0.063 0.000 1.261 122 Y CB 1.457 39.871 38.460 -0.076 0.000 1.119 122 Y HN 0.313 nan 8.280 nan 0.000 0.524 123 G N -0.153 108.682 108.800 0.058 0.000 2.184 123 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.206 123 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.206 123 G C 0.347 175.246 174.900 -0.001 0.000 0.995 123 G CA -0.360 44.752 45.100 0.020 0.000 0.651 123 G HN 0.536 nan 8.290 nan 0.000 0.511 124 A N 0.278 123.094 122.820 -0.008 0.000 2.477 124 A HA 0.579 4.899 4.320 -0.000 0.000 0.246 124 A C 0.456 177.998 177.584 -0.070 0.000 1.078 124 A CA 1.161 53.167 52.037 -0.051 0.000 0.770 124 A CB 0.381 19.342 19.000 -0.065 0.000 1.011 124 A HN 0.725 nan 8.150 nan 0.000 0.494 125 K N 2.598 122.935 120.400 -0.105 0.000 2.206 125 K HA 0.620 4.940 4.320 -0.000 0.000 0.264 125 K C -1.250 175.226 176.600 -0.206 0.000 0.967 125 K CA -0.301 55.910 56.287 -0.126 0.000 0.844 125 K CB 0.670 33.105 32.500 -0.107 0.000 1.099 125 K HN 0.636 nan 8.250 nan 0.000 0.441 126 I N 6.297 126.761 120.570 -0.175 0.000 2.389 126 I HA 0.260 4.430 4.170 -0.000 0.000 0.288 126 I C -0.831 175.165 176.117 -0.201 0.000 0.999 126 I CA -0.864 60.313 61.300 -0.206 0.000 1.129 126 I CB 1.353 39.276 38.000 -0.129 0.000 1.288 126 I HN 0.438 nan 8.210 nan 0.000 0.444 127 L N 7.315 128.362 121.223 -0.294 0.000 2.295 127 L HA 0.509 4.849 4.340 -0.000 0.000 0.281 127 L C -0.078 176.726 176.870 -0.109 0.000 1.018 127 L CA -0.347 54.371 54.840 -0.202 0.000 0.841 127 L CB 0.981 42.868 42.059 -0.286 0.000 1.218 127 L HN 0.464 nan 8.230 nan 0.000 0.424 128 L N 3.068 124.258 121.223 -0.056 0.000 2.543 128 L HA 0.408 4.748 4.340 -0.000 0.000 0.231 128 L C 0.901 177.770 176.870 -0.001 0.000 1.194 128 L CA -0.769 54.055 54.840 -0.027 0.000 0.823 128 L CB 0.233 42.278 42.059 -0.023 0.000 1.374 128 L HN 0.573 nan 8.230 nan 0.000 0.507 129 R N -0.705 119.794 120.500 -0.003 0.000 3.502 129 R HA -0.151 4.189 4.340 -0.000 0.000 0.266 129 R C -0.763 175.545 176.300 0.012 0.000 1.077 129 R CA 0.388 56.488 56.100 0.001 0.000 0.718 129 R CB -1.821 28.483 30.300 0.006 0.000 1.120 129 R HN 0.436 nan 8.270 nan 0.000 0.457 130 S N 0.393 116.103 115.700 0.017 0.000 2.542 130 S HA 0.141 4.611 4.470 -0.000 0.000 0.245 130 S C -0.411 174.165 174.600 -0.040 0.000 1.325 130 S CA -0.800 57.421 58.200 0.035 0.000 1.176 130 S CB 1.407 64.711 63.200 0.172 0.000 1.045 130 S HN 0.270 nan 8.310 nan 0.000 0.481 131 E N 3.039 123.180 120.200 -0.098 0.000 2.259 131 E HA 0.308 4.658 4.350 -0.000 0.000 0.281 131 E C -0.434 175.990 176.600 -0.293 0.000 1.037 131 E CA -0.425 55.858 56.400 -0.195 0.000 0.854 131 E CB 0.692 30.282 29.700 -0.184 0.000 1.051 131 E HN 0.296 nan 8.360 nan 0.000 0.409 132 V N 3.813 123.458 119.914 -0.449 0.000 2.775 132 V HA 0.283 4.402 4.120 -0.000 0.000 0.299 132 V C 0.301 176.008 176.094 -0.646 0.000 1.062 132 V CA 0.129 62.120 62.300 -0.514 0.000 1.063 132 V CB 1.156 32.707 31.823 -0.454 0.000 0.994 132 V HN 0.876 nan 8.190 nan 0.000 0.483 133 S N 1.827 117.390 115.700 -0.228 0.000 2.636 133 S HA 0.446 4.915 4.470 -0.000 0.000 0.268 133 S C -0.804 173.877 174.600 0.135 0.000 1.159 133 S CA -0.950 57.260 58.200 0.016 0.000 0.815 133 S CB 1.436 64.608 63.200 -0.047 0.000 1.130 133 S HN 0.700 nan 8.310 nan 0.000 0.471 134 Q N -0.232 119.660 119.800 0.153 0.000 2.443 134 Q HA -0.129 4.211 4.340 -0.000 0.000 0.337 134 Q C -0.758 175.315 176.000 0.122 0.000 1.401 134 Q CA 0.561 56.426 55.803 0.104 0.000 0.943 134 Q CB -1.685 27.093 28.738 0.068 0.000 1.177 134 Q HN 0.591 nan 8.270 nan 0.000 0.394 135 V N 1.507 121.506 119.914 0.142 0.000 2.555 135 V HA 0.099 4.219 4.120 -0.000 0.000 0.286 135 V C 0.692 176.901 176.094 0.191 0.000 1.044 135 V CA 0.554 62.962 62.300 0.180 0.000 1.026 135 V CB 1.206 33.132 31.823 0.170 0.000 0.981 135 V HN 0.282 nan 8.190 nan 0.000 0.480 136 E N 4.468 124.835 120.200 0.278 0.000 2.312 136 E HA 0.563 4.913 4.350 -0.000 0.000 0.267 136 E C -0.812 176.003 176.600 0.358 0.000 0.894 136 E CA -1.132 55.429 56.400 0.270 0.000 0.773 136 E CB 2.357 32.151 29.700 0.155 0.000 1.241 136 E HN 0.324 nan 8.360 nan 0.000 0.432 137 R N 2.277 122.960 120.500 0.306 0.000 2.346 137 R HA 0.373 4.713 4.340 -0.000 0.000 0.311 137 R C -0.976 175.285 176.300 -0.065 0.000 0.983 137 R CA -0.588 55.527 56.100 0.025 0.000 0.880 137 R CB 0.628 30.954 30.300 0.044 0.000 1.100 137 R HN 0.527 nan 8.270 nan 0.000 0.453 138 I N 4.380 124.832 120.570 -0.196 0.000 2.412 138 I HA 0.213 4.383 4.170 -0.000 0.000 0.296 138 I C 1.207 177.236 176.117 -0.147 0.000 0.987 138 I CA -0.189 61.044 61.300 -0.112 0.000 1.180 138 I CB 1.927 39.887 38.000 -0.067 0.000 1.340 138 I HN 0.592 nan 8.210 nan 0.000 0.455 139 Q N 3.437 123.187 119.800 -0.084 0.000 2.387 139 Q HA 0.012 4.352 4.340 -0.000 0.000 0.212 139 Q C 1.861 177.828 176.000 -0.054 0.000 0.925 139 Q CA 1.129 56.885 55.803 -0.077 0.000 0.901 139 Q CB 0.231 28.939 28.738 -0.051 0.000 1.020 139 Q HN 0.867 nan 8.270 nan 0.000 0.545 140 N N 1.277 119.956 118.700 -0.035 0.000 2.220 140 N HA -0.099 4.641 4.740 -0.000 0.000 0.182 140 N C 0.862 176.359 175.510 -0.021 0.000 1.023 140 N CA 0.785 53.821 53.050 -0.024 0.000 0.856 140 N CB -0.340 38.138 38.487 -0.016 0.000 0.997 140 N HN 0.075 nan 8.380 nan 0.000 0.429 141 D N 0.847 121.236 120.400 -0.018 0.000 2.426 141 D HA 0.200 4.840 4.640 -0.000 0.000 0.261 141 D C 1.284 177.583 176.300 -0.002 0.000 1.245 141 D CA 0.692 54.688 54.000 -0.007 0.000 0.917 141 D CB 0.641 41.443 40.800 0.005 0.000 1.123 141 D HN 0.597 nan 8.370 nan 0.000 0.508 142 E N 4.079 124.279 120.200 0.001 0.000 2.338 142 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 142 E C 1.704 178.326 176.600 0.036 0.000 1.007 142 E CA 1.172 57.579 56.400 0.011 0.000 0.849 142 E CB -0.201 29.503 29.700 0.007 0.000 0.774 142 E HN 0.595 nan 8.360 nan 0.000 0.506 143 K N -0.521 119.904 120.400 0.043 0.000 2.335 143 K HA 0.147 4.467 4.320 -0.000 0.000 0.195 143 K C -0.167 176.557 176.600 0.205 0.000 1.058 143 K CA 0.451 56.792 56.287 0.090 0.000 0.988 143 K CB 0.825 33.319 32.500 -0.011 0.000 0.880 143 K HN 0.222 nan 8.250 nan 0.000 0.513 144 V N 2.680 122.683 119.914 0.148 0.000 2.326 144 V HA 0.331 4.450 4.120 -0.000 0.000 0.281 144 V C 0.377 176.504 176.094 0.055 0.000 1.015 144 V CA -0.624 61.790 62.300 0.190 0.000 0.823 144 V CB 1.322 33.255 31.823 0.182 0.000 1.009 144 V HN 0.215 nan 8.190 nan 0.000 0.436 145 R N 2.743 123.255 120.500 0.020 0.000 2.308 145 R HA 0.372 4.712 4.340 -0.000 0.000 0.202 145 R C -0.622 175.286 176.300 -0.653 0.000 0.898 145 R CA 0.556 56.487 56.100 -0.282 0.000 1.046 145 R CB 0.573 30.712 30.300 -0.268 0.000 1.026 145 R HN 0.524 nan 8.270 nan 0.000 0.512 146 F N -0.628 119.367 119.950 0.075 0.000 2.601 146 F HA 0.438 4.965 4.527 -0.000 0.000 0.309 146 F C -0.431 175.434 175.800 0.108 0.000 1.089 146 F CA -1.125 56.927 58.000 0.086 0.000 0.940 146 F CB 1.994 41.037 39.000 0.071 0.000 1.273 146 F HN -0.434 nan 8.300 nan 0.000 0.450 147 V N 3.308 123.406 119.914 0.306 0.000 2.876 147 V HA 0.803 4.923 4.120 -0.000 0.000 0.312 147 V C -1.101 175.120 176.094 0.211 0.000 1.085 147 V CA -0.731 61.701 62.300 0.221 0.000 0.945 147 V CB 2.242 34.158 31.823 0.154 0.000 1.017 147 V HN 0.636 nan 8.190 nan 0.000 0.428 148 L N 1.630 122.954 121.223 0.169 0.000 2.671 148 L HA 0.793 5.132 4.340 -0.000 0.000 0.259 148 L C -1.032 175.888 176.870 0.084 0.000 1.021 148 L CA -0.862 54.048 54.840 0.116 0.000 0.871 148 L CB 1.911 44.012 42.059 0.071 0.000 1.472 148 L HN 0.470 nan 8.230 nan 0.000 0.410 149 Q N 0.545 120.368 119.800 0.038 0.000 2.347 149 Q HA 0.747 5.087 4.340 -0.000 0.000 0.262 149 Q C -1.561 174.401 176.000 -0.063 0.000 0.980 149 Q CA -0.298 55.519 55.803 0.024 0.000 0.867 149 Q CB 1.803 30.557 28.738 0.025 0.000 1.242 149 Q HN 0.626 nan 8.270 nan 0.000 0.453 150 V N 6.274 126.166 119.914 -0.038 0.000 2.326 150 V HA 0.412 4.532 4.120 -0.000 0.000 0.281 150 V C 0.185 176.292 176.094 0.022 0.000 1.015 150 V CA -0.543 61.666 62.300 -0.151 0.000 0.823 150 V CB 0.646 32.193 31.823 -0.460 0.000 1.009 150 V HN 0.991 nan 8.190 nan 0.000 0.436 151 N N 3.498 122.192 118.700 -0.009 0.000 1.584 151 N HA -0.255 4.484 4.740 -0.000 0.000 0.165 151 N C 1.408 176.940 175.510 0.037 0.000 0.759 151 N CA 2.012 55.077 53.050 0.025 0.000 1.144 151 N CB -1.123 37.403 38.487 0.064 0.000 1.365 151 N HN 0.831 nan 8.380 nan 0.000 0.454 152 S N -0.938 114.797 115.700 0.058 0.000 2.539 152 S HA 0.314 4.784 4.470 -0.000 0.000 0.221 152 S C 0.310 174.942 174.600 0.053 0.000 0.987 152 S CA 0.056 58.284 58.200 0.046 0.000 0.929 152 S CB 0.581 63.802 63.200 0.035 0.000 0.832 152 S HN 0.478 nan 8.310 nan 0.000 0.492 153 T N 2.764 117.376 114.554 0.095 0.000 2.867 153 T HA 0.453 4.803 4.350 -0.000 0.000 0.282 153 T C -0.650 174.108 174.700 0.097 0.000 1.000 153 T CA -0.552 61.590 62.100 0.070 0.000 1.042 153 T CB 1.665 70.599 68.868 0.110 0.000 0.973 153 T HN 0.476 nan 8.240 nan 0.000 0.465 154 Q N 2.122 121.915 119.800 -0.012 0.000 2.290 154 Q HA 0.393 4.733 4.340 -0.000 0.000 0.259 154 Q C -1.613 174.361 176.000 -0.043 0.000 0.941 154 Q CA -0.712 55.114 55.803 0.039 0.000 0.912 154 Q CB 0.855 29.606 28.738 0.022 0.000 1.244 154 Q HN 0.618 nan 8.270 nan 0.000 0.441 155 W N 2.258 123.555 121.300 -0.006 0.000 2.578 155 W HA 0.436 5.095 4.660 -0.000 0.000 0.346 155 W C -0.508 176.044 176.519 0.055 0.000 1.075 155 W CA -0.348 57.014 57.345 0.028 0.000 1.233 155 W CB 1.812 31.259 29.460 -0.020 0.000 1.358 155 W HN 0.586 nan 8.180 nan 0.000 0.574 156 Q N 1.989 121.973 119.800 0.307 0.000 2.397 156 Q HA 0.710 5.050 4.340 -0.000 0.000 0.275 156 Q C -0.767 175.283 176.000 0.084 0.000 1.090 156 Q CA -0.906 55.048 55.803 0.252 0.000 0.809 156 Q CB 2.396 31.326 28.738 0.320 0.000 1.362 156 Q HN 0.625 nan 8.270 nan 0.000 0.431 157 C N -1.386 117.976 119.300 0.103 0.000 3.321 157 C HA 0.532 4.991 4.460 -0.000 0.000 0.329 157 C C 0.596 175.683 174.990 0.162 0.000 1.394 157 C CA -0.718 58.256 59.018 -0.074 0.000 1.291 157 C CB 1.556 29.288 27.740 -0.014 0.000 1.606 157 C HN 1.116 nan 8.230 nan 0.000 0.463 158 K N 0.312 120.791 120.400 0.133 0.000 2.202 158 K HA 0.217 4.536 4.320 -0.000 0.000 0.201 158 K C 0.058 176.821 176.600 0.272 0.000 1.051 158 K CA 0.690 57.108 56.287 0.217 0.000 0.977 158 K CB 0.066 32.681 32.500 0.192 0.000 0.792 158 K HN 0.759 nan 8.250 nan 0.000 0.469 159 N N 1.145 119.956 118.700 0.184 0.000 2.296 159 N HA 0.211 4.951 4.740 -0.000 0.000 0.294 159 N C -1.834 173.688 175.510 0.019 0.000 1.033 159 N CA -0.549 52.605 53.050 0.174 0.000 0.839 159 N CB 2.167 40.697 38.487 0.071 0.000 1.395 159 N HN -0.003 nan 8.380 nan 0.000 0.479 160 L N 2.969 124.110 121.223 -0.136 0.000 2.316 160 L HA 0.553 4.892 4.340 -0.000 0.000 0.280 160 L C -1.310 175.421 176.870 -0.231 0.000 1.006 160 L CA -0.570 54.089 54.840 -0.301 0.000 0.836 160 L CB 0.711 42.334 42.059 -0.725 0.000 1.221 160 L HN 0.380 nan 8.230 nan 0.000 0.418 161 I N 5.976 126.451 120.570 -0.158 0.000 2.304 161 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 161 I C -0.219 175.805 176.117 -0.154 0.000 1.018 161 I CA -0.238 60.982 61.300 -0.134 0.000 1.260 161 I CB 1.541 39.464 38.000 -0.128 0.000 1.390 161 I HN 0.212 nan 8.210 nan 0.000 0.475 162 V N 6.505 126.271 119.914 -0.247 0.000 2.368 162 V HA 0.552 4.672 4.120 -0.000 0.000 0.266 162 V C 0.686 176.777 176.094 -0.005 0.000 1.045 162 V CA -0.252 61.947 62.300 -0.168 0.000 0.899 162 V CB 0.830 32.439 31.823 -0.355 0.000 1.006 162 V HN 0.865 nan 8.190 nan 0.000 0.470 163 A N 3.062 125.897 122.820 0.027 0.000 3.129 163 A HA 0.397 4.716 4.320 -0.000 0.000 0.282 163 A C 1.153 178.769 177.584 0.053 0.000 0.948 163 A CA 0.251 52.320 52.037 0.052 0.000 1.027 163 A CB 0.163 19.181 19.000 0.029 0.000 1.123 163 A HN 0.797 nan 8.150 nan 0.000 0.485 164 T N -3.025 111.566 114.554 0.062 0.000 3.129 164 T HA 0.440 4.790 4.350 -0.000 0.000 0.251 164 T C 1.248 175.949 174.700 0.002 0.000 1.117 164 T CA 0.947 63.071 62.100 0.041 0.000 1.034 164 T CB -0.291 68.621 68.868 0.072 0.000 0.968 164 T HN 2.037 nan 8.240 nan 0.000 0.526 165 G N 0.214 109.026 108.800 0.021 0.000 2.698 165 G HA2 0.191 4.151 3.960 -0.000 0.000 0.233 165 G HA3 0.191 4.151 3.960 -0.000 0.000 0.233 165 G C 0.175 175.060 174.900 -0.024 0.000 1.352 165 G CA -0.469 44.641 45.100 0.017 0.000 0.879 165 G HN 0.945 nan 8.290 nan 0.000 0.567 166 G N -2.078 106.728 108.800 0.011 0.000 2.736 166 G HA2 0.626 4.586 3.960 -0.000 0.000 0.229 166 G HA3 0.626 4.586 3.960 -0.000 0.000 0.229 166 G C 1.141 176.014 174.900 -0.045 0.000 1.380 166 G CA -0.066 45.058 45.100 0.039 0.000 1.040 166 G HN 1.011 nan 8.290 nan 0.000 0.568 167 L N 0.421 121.600 121.223 -0.073 0.000 2.513 167 L HA 0.170 4.510 4.340 -0.000 0.000 0.222 167 L C 2.016 178.745 176.870 -0.236 0.000 1.096 167 L CA 0.326 54.970 54.840 -0.326 0.000 0.857 167 L CB -0.114 41.418 42.059 -0.878 0.000 1.026 167 L HN 0.536 nan 8.230 nan 0.000 0.469 171 G N 1.182 109.993 108.800 0.018 0.000 2.679 171 G HA2 0.038 3.998 3.960 -0.000 0.000 0.212 171 G HA3 0.038 3.998 3.960 -0.000 0.000 0.212 171 G C 1.071 175.979 174.900 0.013 0.000 1.137 171 G CA 0.719 45.829 45.100 0.016 0.000 0.787 171 G HN 0.256 nan 8.290 nan 0.000 0.534 172 L N -0.256 120.975 121.223 0.014 0.000 2.640 172 L HA 0.446 4.786 4.340 -0.000 0.000 0.230 172 L C 1.751 178.624 176.870 0.006 0.000 1.123 172 L CA 1.049 55.897 54.840 0.014 0.000 0.900 172 L CB 0.384 42.457 42.059 0.023 0.000 1.146 172 L HN 0.273 nan 8.230 nan 0.000 0.484 173 G N -1.471 107.327 108.800 -0.004 0.000 2.211 173 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.201 173 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.201 173 G C 0.603 175.487 174.900 -0.025 0.000 0.997 173 G CA -0.066 45.025 45.100 -0.016 0.000 0.652 173 G HN 0.703 nan 8.290 nan 0.000 0.500 174 A N 0.263 123.069 122.820 -0.023 0.000 2.587 174 A HA 0.533 4.852 4.320 -0.000 0.000 0.235 174 A C 0.658 178.206 177.584 -0.060 0.000 1.044 174 A CA 1.880 53.892 52.037 -0.042 0.000 0.754 174 A CB 0.155 19.128 19.000 -0.046 0.000 0.968 174 A HN 0.979 nan 8.150 nan 0.000 0.509 175 T N 3.522 118.032 114.554 -0.073 0.000 2.900 175 T HA 0.572 4.921 4.350 -0.000 0.000 0.303 175 T C -2.419 172.202 174.700 -0.130 0.000 1.142 175 T CA -0.643 61.417 62.100 -0.066 0.000 1.007 175 T CB 2.027 70.878 68.868 -0.028 0.000 1.156 175 T HN 0.391 nan 8.240 nan 0.000 0.490 176 P HA 0.235 nan 4.420 nan 0.000 0.257 176 P C 1.058 178.241 177.300 -0.195 0.000 1.281 176 P CA -0.251 62.711 63.100 -0.231 0.000 0.826 176 P CB -0.040 31.682 31.700 0.037 0.000 1.237 177 F N 1.824 121.651 119.950 -0.204 0.000 2.141 177 F HA -0.214 4.313 4.527 -0.000 0.000 0.300 177 F C 2.171 177.908 175.800 -0.105 0.000 1.079 177 F CA 2.164 60.090 58.000 -0.123 0.000 1.264 177 F CB -1.018 37.923 39.000 -0.098 0.000 1.011 177 F HN -0.009 nan 8.300 nan 0.000 0.487 178 G N -1.366 107.321 108.800 -0.189 0.000 2.418 178 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 178 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 178 G C 1.358 176.247 174.900 -0.019 0.000 1.158 178 G CA 1.075 46.107 45.100 -0.113 0.000 0.771 178 G HN 0.433 nan 8.290 nan 0.000 0.545 179 Y N 0.753 121.044 120.300 -0.016 0.000 2.263 179 Y HA 0.020 4.570 4.550 -0.000 0.000 0.292 179 Y C 3.007 178.854 175.900 -0.088 0.000 1.130 179 Y CA 0.729 58.796 58.100 -0.054 0.000 1.179 179 Y CB -0.908 37.521 38.460 -0.051 0.000 0.998 179 Y HN 0.276 nan 8.280 nan 0.000 0.532 180 Q N -0.003 119.790 119.800 -0.012 0.000 2.124 180 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 180 Q C 2.244 178.117 176.000 -0.212 0.000 0.977 180 Q CA 1.649 57.387 55.803 -0.109 0.000 0.850 180 Q CB -0.276 28.384 28.738 -0.130 0.000 0.901 180 Q HN 0.494 nan 8.270 nan 0.000 0.429 181 I N 0.510 120.889 120.570 -0.318 0.000 2.252 181 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 181 I C 2.421 178.546 176.117 0.013 0.000 1.102 181 I CA 0.851 61.994 61.300 -0.261 0.000 1.385 181 I CB -0.420 37.431 38.000 -0.249 0.000 1.064 181 I HN 0.178 nan 8.210 nan 0.000 0.414 182 A N 0.756 123.664 122.820 0.147 0.000 1.865 182 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 182 A C 2.180 179.811 177.584 0.078 0.000 1.191 182 A CA 1.871 54.015 52.037 0.178 0.000 0.623 182 A CB -0.696 18.302 19.000 -0.003 0.000 0.826 182 A HN 0.443 nan 8.150 nan 0.000 0.444 183 E N -0.779 119.425 120.200 0.006 0.000 2.153 183 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 183 E C 2.228 178.796 176.600 -0.054 0.000 0.988 183 E CA 1.187 57.575 56.400 -0.020 0.000 0.811 183 E CB -0.167 29.518 29.700 -0.026 0.000 0.746 183 E HN 0.800 nan 8.360 nan 0.000 0.466 184 Q N -0.032 119.679 119.800 -0.149 0.000 2.124 184 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 184 Q C 0.803 176.646 176.000 -0.261 0.000 0.977 184 Q CA 1.124 56.757 55.803 -0.283 0.000 0.850 184 Q CB 0.092 28.519 28.738 -0.519 0.000 0.901 184 Q HN 0.246 nan 8.270 nan 0.000 0.429 185 F N -0.443 119.532 119.950 0.042 0.000 2.645 185 F HA 0.339 4.866 4.527 -0.000 0.000 0.300 185 F C 1.257 177.080 175.800 0.038 0.000 1.115 185 F CA 0.343 58.377 58.000 0.057 0.000 1.355 185 F CB 0.472 39.533 39.000 0.102 0.000 1.026 185 F HN 0.185 nan 8.300 nan 0.000 0.536 186 G N 1.246 110.132 108.800 0.143 0.000 2.225 186 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.267 186 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.267 186 G C 0.249 175.189 174.900 0.067 0.000 1.024 186 G CA -0.082 45.067 45.100 0.082 0.000 0.784 186 G HN 0.376 nan 8.290 nan 0.000 0.507 187 I N 1.275 121.893 120.570 0.081 0.000 2.352 187 I HA 0.224 4.394 4.170 -0.000 0.000 0.290 187 I C -1.755 174.334 176.117 -0.046 0.000 1.036 187 I CA -2.248 59.064 61.300 0.020 0.000 1.336 187 I CB 1.207 39.230 38.000 0.039 0.000 1.407 187 I HN -0.115 nan 8.210 nan 0.000 0.497 188 P HA 0.065 nan 4.420 nan 0.000 0.266 188 P C -0.847 176.369 177.300 -0.140 0.000 1.195 188 P CA -0.008 63.036 63.100 -0.093 0.000 0.768 188 P CB 0.666 32.313 31.700 -0.088 0.000 0.838 189 V N 4.913 124.742 119.914 -0.141 0.000 2.588 189 V HA 0.270 4.390 4.120 -0.000 0.000 0.304 189 V C 0.191 176.167 176.094 -0.197 0.000 1.042 189 V CA -0.692 61.493 62.300 -0.193 0.000 0.877 189 V CB 1.762 33.460 31.823 -0.208 0.000 0.996 189 V HN 0.339 nan 8.190 nan 0.000 0.425 190 I N 7.003 127.443 120.570 -0.216 0.000 2.416 190 I HA 0.295 4.465 4.170 -0.000 0.000 0.288 190 I C -2.137 173.850 176.117 -0.217 0.000 1.051 190 I CA -1.975 59.214 61.300 -0.186 0.000 1.375 190 I CB 0.833 38.731 38.000 -0.169 0.000 1.407 190 I HN 0.439 nan 8.210 nan 0.000 0.516 191 P HA -0.010 nan 4.420 nan 0.000 0.256 191 P C -2.282 174.931 177.300 -0.145 0.000 1.173 191 P CA -0.524 62.483 63.100 -0.154 0.000 0.768 191 P CB -0.509 31.131 31.700 -0.100 0.000 0.758 192 P HA 0.191 nan 4.420 nan 0.000 0.271 192 P C -0.452 176.894 177.300 0.076 0.000 1.216 192 P CA -0.012 63.039 63.100 -0.082 0.000 0.776 192 P CB 1.152 32.759 31.700 -0.156 0.000 0.881 193 R N 1.588 122.159 120.500 0.119 0.000 2.668 193 R HA 0.626 4.966 4.340 -0.000 0.000 0.272 193 R C -1.118 175.219 176.300 0.061 0.000 1.019 193 R CA -0.797 55.358 56.100 0.091 0.000 0.894 193 R CB 1.743 32.057 30.300 0.024 0.000 1.228 193 R HN 0.503 nan 8.270 nan 0.000 0.460 194 A N 2.153 124.838 122.820 -0.224 0.000 2.477 194 A HA 0.443 4.763 4.320 -0.000 0.000 0.246 194 A C -0.368 177.155 177.584 -0.103 0.000 1.078 194 A CA 0.129 51.988 52.037 -0.297 0.000 0.770 194 A CB 0.887 19.460 19.000 -0.713 0.000 1.011 194 A HN 0.630 nan 8.150 nan 0.000 0.494 195 S N 0.392 116.058 115.700 -0.057 0.000 2.697 195 S HA 0.632 5.102 4.470 -0.000 0.000 0.289 195 S C -0.097 174.438 174.600 -0.108 0.000 1.149 195 S CA -0.479 57.681 58.200 -0.066 0.000 0.850 195 S CB 0.524 63.701 63.200 -0.038 0.000 1.151 195 S HN 1.175 nan 8.310 nan 0.000 0.491 196 L N 0.680 121.810 121.223 -0.156 0.000 3.660 196 L HA -0.125 4.215 4.340 -0.000 0.000 0.440 196 L C -0.379 176.366 176.870 -0.207 0.000 1.262 196 L CA 0.095 54.820 54.840 -0.192 0.000 0.837 196 L CB -1.881 40.097 42.059 -0.136 0.000 1.689 196 L HN 0.388 nan 8.230 nan 0.000 0.890 197 V N -0.634 119.117 119.914 -0.272 0.000 3.040 197 V HA 0.746 4.866 4.120 -0.000 0.000 0.312 197 V C -2.091 173.741 176.094 -0.437 0.000 1.115 197 V CA -1.717 60.415 62.300 -0.280 0.000 0.998 197 V CB 2.766 34.455 31.823 -0.223 0.000 1.042 197 V HN -0.021 nan 8.190 nan 0.000 0.433 198 P HA 0.345 nan 4.420 nan 0.000 0.276 198 P C -1.221 175.836 177.300 -0.404 0.000 1.252 198 P CA 0.004 62.846 63.100 -0.431 0.000 0.802 198 P CB 0.404 31.941 31.700 -0.271 0.000 1.035 199 F N -0.387 119.384 119.950 -0.297 0.000 2.399 199 F HA 0.407 4.934 4.527 -0.000 0.000 0.328 199 F C 1.138 176.793 175.800 -0.242 0.000 1.084 199 F CA -0.440 57.383 58.000 -0.296 0.000 1.053 199 F CB 1.328 40.194 39.000 -0.223 0.000 1.209 199 F HN 0.189 nan 8.300 nan 0.000 0.502 200 T N -1.074 113.505 114.554 0.043 0.000 2.888 200 T HA 0.439 4.788 4.350 -0.000 0.000 0.284 200 T C -0.917 173.821 174.700 0.062 0.000 1.017 200 T CA -0.739 61.348 62.100 -0.022 0.000 1.022 200 T CB 0.959 69.833 68.868 0.009 0.000 1.013 200 T HN 0.223 nan 8.240 nan 0.000 0.465 201 Y N 1.346 121.736 120.300 0.151 0.000 2.397 201 Y HA 0.403 4.953 4.550 -0.000 0.000 0.335 201 Y C 1.532 177.475 175.900 0.072 0.000 1.213 201 Y CA -0.943 57.251 58.100 0.157 0.000 1.391 201 Y CB 0.543 39.107 38.460 0.173 0.000 1.293 201 Y HN 0.557 nan 8.280 nan 0.000 0.557 202 R N 0.678 121.314 120.500 0.227 0.000 2.541 202 R HA 0.071 4.411 4.340 -0.000 0.000 0.263 202 R C 1.175 177.559 176.300 0.139 0.000 1.112 202 R CA -0.638 55.532 56.100 0.117 0.000 1.170 202 R CB 0.532 30.860 30.300 0.046 0.000 1.167 202 R HN 0.642 nan 8.270 nan 0.000 0.582 203 E N 0.258 120.522 120.200 0.105 0.000 2.085 203 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 203 E C 1.676 178.350 176.600 0.123 0.000 0.994 203 E CA 1.881 58.344 56.400 0.105 0.000 0.801 203 E CB -0.239 29.510 29.700 0.082 0.000 0.743 203 E HN 0.607 nan 8.360 nan 0.000 0.453 204 T N -0.522 114.110 114.554 0.130 0.000 2.929 204 T HA -0.120 4.229 4.350 -0.000 0.000 0.271 204 T C 0.592 175.459 174.700 0.278 0.000 1.085 204 T CA 1.494 63.702 62.100 0.180 0.000 1.125 204 T CB -0.167 68.796 68.868 0.158 0.000 0.874 204 T HN 0.079 nan 8.240 nan 0.000 0.494 205 D N 0.034 120.521 120.400 0.145 0.000 2.369 205 D HA 0.138 4.778 4.640 -0.000 0.000 0.211 205 D C 1.852 177.812 176.300 -0.566 0.000 1.077 205 D CA -0.026 53.899 54.000 -0.125 0.000 0.842 205 D CB 0.172 40.972 40.800 0.000 0.000 0.947 205 D HN 0.357 nan 8.370 nan 0.000 0.509 206 K N 0.779 121.078 120.400 -0.169 0.000 2.211 206 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 206 K C 1.934 178.439 176.600 -0.158 0.000 1.047 206 K CA 0.608 56.817 56.287 -0.129 0.000 0.935 206 K CB -0.455 32.091 32.500 0.076 0.000 0.728 206 K HN 0.373 nan 8.250 nan 0.000 0.452 207 F N 0.161 120.045 119.950 -0.109 0.000 2.269 207 F HA -0.055 4.472 4.527 -0.000 0.000 0.301 207 F C 1.657 177.383 175.800 -0.124 0.000 1.082 207 F CA 0.666 58.618 58.000 -0.080 0.000 1.360 207 F CB -1.022 37.945 39.000 -0.055 0.000 1.041 207 F HN -0.177 nan 8.300 nan 0.000 0.512 208 L N 0.202 120.781 121.223 -1.074 0.000 2.549 208 L HA -0.124 4.216 4.340 -0.000 0.000 0.229 208 L C 2.435 179.138 176.870 -0.278 0.000 1.158 208 L CA 1.108 55.481 54.840 -0.779 0.000 0.842 208 L CB -1.038 40.504 42.059 -0.861 0.000 0.952 208 L HN 0.341 nan 8.230 nan 0.000 0.452 209 T N -0.258 114.221 114.554 -0.125 0.000 2.881 209 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 209 T C 1.888 176.626 174.700 0.064 0.000 1.068 209 T CA 1.236 63.409 62.100 0.122 0.000 1.131 209 T CB 0.065 69.040 68.868 0.178 0.000 0.871 209 T HN 0.497 nan 8.240 nan 0.000 0.479 210 A N 0.584 123.400 122.820 -0.006 0.000 2.070 210 A HA 0.076 4.396 4.320 -0.000 0.000 0.220 210 A C 1.808 179.346 177.584 -0.077 0.000 1.159 210 A CA 0.915 52.946 52.037 -0.011 0.000 0.656 210 A CB -0.424 18.569 19.000 -0.011 0.000 0.800 210 A HN 0.458 nan 8.150 nan 0.000 0.453 211 L N 0.010 121.131 121.223 -0.171 0.000 2.599 211 L HA 0.125 4.465 4.340 -0.000 0.000 0.230 211 L C 1.401 178.212 176.870 -0.097 0.000 1.141 211 L CA 0.378 55.062 54.840 -0.260 0.000 0.877 211 L CB -1.057 40.579 42.059 -0.705 0.000 1.009 211 L HN 0.319 nan 8.230 nan 0.000 0.447 212 S N -0.029 115.631 115.700 -0.067 0.000 2.810 212 S HA 0.209 4.679 4.470 -0.000 0.000 0.329 212 S C 1.539 176.078 174.600 -0.102 0.000 1.231 212 S CA 0.981 59.091 58.200 -0.151 0.000 1.042 212 S CB -0.047 62.860 63.200 -0.487 0.000 0.756 212 S HN 0.784 nan 8.310 nan 0.000 0.504 213 G N 4.150 112.909 108.800 -0.067 0.000 2.284 213 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.230 213 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.230 213 G C 0.269 175.178 174.900 0.015 0.000 1.021 213 G CA 0.021 45.102 45.100 -0.032 0.000 0.619 213 G HN 0.797 nan 8.290 nan 0.000 0.510 214 I N 1.740 122.350 120.570 0.065 0.000 2.754 214 I HA 0.458 4.628 4.170 -0.000 0.000 0.285 214 I C 0.716 176.921 176.117 0.145 0.000 1.166 214 I CA 0.652 62.013 61.300 0.103 0.000 1.417 214 I CB 1.471 39.529 38.000 0.096 0.000 1.382 214 I HN 0.259 nan 8.210 nan 0.000 0.588 215 S N 6.564 122.308 115.700 0.074 0.000 2.540 215 S HA 0.824 5.294 4.470 -0.000 0.000 0.275 215 S C -1.171 173.436 174.600 0.011 0.000 1.123 215 S CA -0.667 57.538 58.200 0.009 0.000 0.907 215 S CB 1.196 64.378 63.200 -0.031 0.000 1.081 215 S HN 0.437 nan 8.310 nan 0.000 0.476 216 L N 0.868 122.076 121.223 -0.024 0.000 2.671 216 L HA 0.833 5.173 4.340 -0.000 0.000 0.259 216 L C -3.136 173.701 176.870 -0.054 0.000 1.021 216 L CA -2.222 52.615 54.840 -0.005 0.000 0.871 216 L CB 0.391 42.484 42.059 0.057 0.000 1.472 216 L HN 0.414 nan 8.230 nan 0.000 0.410 217 P HA 0.520 nan 4.420 nan 0.000 0.292 217 P C -0.828 176.461 177.300 -0.019 0.000 1.287 217 P CA -0.198 62.831 63.100 -0.119 0.000 0.800 217 P CB 1.947 33.594 31.700 -0.088 0.000 0.945 218 V N 0.270 120.137 119.914 -0.078 0.000 3.103 218 V HA 0.871 4.990 4.120 -0.000 0.000 0.311 218 V C -0.607 175.542 176.094 0.091 0.000 1.322 218 V CA -0.968 61.365 62.300 0.055 0.000 1.063 218 V CB 1.540 33.377 31.823 0.023 0.000 1.090 218 V HN 0.641 nan 8.190 nan 0.000 0.462 219 T N 0.247 114.874 114.554 0.123 0.000 2.841 219 T HA 0.778 5.128 4.350 -0.000 0.000 0.285 219 T C -0.836 173.886 174.700 0.037 0.000 0.991 219 T CA -0.479 61.692 62.100 0.118 0.000 0.966 219 T CB 1.315 70.249 68.868 0.111 0.000 0.962 219 T HN 0.758 nan 8.240 nan 0.000 0.438 220 I N 3.134 123.720 120.570 0.027 0.000 2.404 220 I HA 0.432 4.602 4.170 -0.000 0.000 0.293 220 I C -0.006 176.133 176.117 0.035 0.000 0.992 220 I CA -0.569 60.737 61.300 0.009 0.000 1.149 220 I CB 1.621 39.613 38.000 -0.013 0.000 1.315 220 I HN 0.780 nan 8.210 nan 0.000 0.446 221 T N 5.104 119.671 114.554 0.022 0.000 2.809 221 T HA 0.639 4.989 4.350 -0.000 0.000 0.284 221 T C 0.195 174.927 174.700 0.055 0.000 0.992 221 T CA -0.471 61.639 62.100 0.017 0.000 0.957 221 T CB 1.850 70.711 68.868 -0.011 0.000 0.942 221 T HN 0.715 nan 8.240 nan 0.000 0.439 222 A N 2.217 125.083 122.820 0.077 0.000 2.287 222 A HA 0.580 4.900 4.320 -0.000 0.000 0.273 222 A C 1.494 179.129 177.584 0.086 0.000 1.091 222 A CA -0.548 51.570 52.037 0.135 0.000 0.817 222 A CB 0.093 19.220 19.000 0.212 0.000 1.069 222 A HN 0.846 nan 8.150 nan 0.000 0.492 223 L N 1.758 123.033 121.223 0.086 0.000 2.189 223 L HA -0.188 4.152 4.340 -0.000 0.000 0.214 223 L C 2.226 179.117 176.870 0.036 0.000 1.097 223 L CA 2.778 57.644 54.840 0.043 0.000 0.764 223 L CB -0.829 41.237 42.059 0.012 0.000 0.900 223 L HN 0.857 nan 8.230 nan 0.000 0.436 224 C N -2.098 117.237 119.300 0.058 0.000 2.576 224 C HA 0.616 5.076 4.460 -0.000 0.000 0.267 224 C C 1.940 176.953 174.990 0.037 0.000 1.364 224 C CA -0.106 58.947 59.018 0.058 0.000 1.723 224 C CB -1.123 26.684 27.740 0.111 0.000 1.778 224 C HN 0.798 nan 8.230 nan 0.000 0.572 225 G N -0.026 108.784 108.800 0.016 0.000 2.238 225 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 225 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 225 G C 0.121 174.970 174.900 -0.085 0.000 0.996 225 G CA 0.017 45.103 45.100 -0.023 0.000 0.632 225 G HN 0.470 nan 8.290 nan 0.000 0.503 226 K N 1.551 121.873 120.400 -0.131 0.000 2.448 226 K HA 0.560 4.880 4.320 -0.000 0.000 0.278 226 K C -0.034 176.407 176.600 -0.265 0.000 1.009 226 K CA 0.417 56.501 56.287 -0.338 0.000 0.995 226 K CB 0.898 32.958 32.500 -0.733 0.000 0.917 226 K HN 0.269 nan 8.250 nan 0.000 0.481 227 S N 2.190 117.643 115.700 -0.412 0.000 2.570 227 S HA 0.713 5.183 4.470 -0.000 0.000 0.286 227 S C -1.247 173.006 174.600 -0.579 0.000 1.099 227 S CA -0.613 57.416 58.200 -0.285 0.000 0.913 227 S CB 0.950 64.031 63.200 -0.198 0.000 1.085 227 S HN 0.367 nan 8.310 nan 0.000 0.480 228 F N 1.596 121.428 119.950 -0.197 0.000 2.581 228 F HA 0.414 4.941 4.527 -0.000 0.000 0.311 228 F C -1.011 174.750 175.800 -0.065 0.000 1.113 228 F CA -0.786 57.097 58.000 -0.195 0.000 0.935 228 F CB 1.408 40.229 39.000 -0.298 0.000 1.232 228 F HN 0.587 nan 8.300 nan 0.000 0.445 229 Y N 4.602 124.908 120.300 0.009 0.000 2.334 229 Y HA 0.630 5.179 4.550 -0.000 0.000 0.336 229 Y C -0.705 175.201 175.900 0.011 0.000 0.960 229 Y CA -0.620 57.475 58.100 -0.009 0.000 1.164 229 Y CB 0.432 38.871 38.460 -0.034 0.000 1.155 229 Y HN 0.709 nan 8.280 nan 0.000 0.478 230 N N 3.071 121.409 118.700 -0.604 0.000 3.395 230 N HA 0.098 4.838 4.740 -0.000 0.000 0.293 230 N C -1.837 173.424 175.510 -0.415 0.000 1.489 230 N CA -0.654 52.088 53.050 -0.513 0.000 0.871 230 N CB 1.362 39.710 38.487 -0.232 0.000 1.649 230 N HN 0.601 nan 8.380 nan 0.000 0.501 231 Q N 1.129 120.756 119.800 -0.288 0.000 2.327 231 Q HA 0.514 4.854 4.340 -0.000 0.000 0.254 231 Q C -0.759 175.106 176.000 -0.224 0.000 0.952 231 Q CA 0.143 55.812 55.803 -0.222 0.000 0.884 231 Q CB 0.621 29.261 28.738 -0.163 0.000 1.224 231 Q HN 0.494 nan 8.270 nan 0.000 0.422 232 L N 4.183 125.267 121.223 -0.231 0.000 2.362 232 L HA 0.632 4.972 4.340 -0.000 0.000 0.275 232 L C -1.779 174.882 176.870 -0.348 0.000 0.998 232 L CA -1.153 53.503 54.840 -0.307 0.000 0.820 232 L CB 1.278 43.137 42.059 -0.334 0.000 1.270 232 L HN 0.649 nan 8.230 nan 0.000 0.415 233 L N 4.370 125.372 121.223 -0.369 0.000 2.333 233 L HA 0.560 4.899 4.340 -0.000 0.000 0.280 233 L C -1.229 175.419 176.870 -0.370 0.000 1.004 233 L CA 0.079 54.738 54.840 -0.303 0.000 0.820 233 L CB 1.450 43.397 42.059 -0.186 0.000 1.247 233 L HN 0.432 nan 8.230 nan 0.000 0.416 234 F N 3.351 123.245 119.950 -0.093 0.000 2.412 234 F HA 0.502 5.029 4.527 -0.000 0.000 0.348 234 F C 0.979 176.702 175.800 -0.129 0.000 1.102 234 F CA 0.279 58.234 58.000 -0.075 0.000 1.196 234 F CB 1.320 40.293 39.000 -0.044 0.000 1.144 234 F HN 0.499 nan 8.300 nan 0.000 0.541 235 T N 1.208 115.781 114.554 0.031 0.000 0.000 235 T HA 0.226 4.575 4.350 -0.000 0.000 0.000 235 T C 0.843 175.515 174.700 -0.048 0.000 0.000 235 T CA -0.559 61.482 62.100 -0.099 0.000 0.000 235 T CB 1.126 69.922 68.868 -0.121 0.000 0.000 235 T HN 0.514 nan 8.240 nan 0.000 0.000 236 H N 0.437 119.548 119.070 0.068 0.000 2.482 236 H HA 0.140 4.696 4.556 -0.000 0.000 0.286 236 H C 2.000 177.394 175.328 0.109 0.000 1.017 236 H CA 0.812 56.918 56.048 0.097 0.000 1.322 236 H CB 0.425 30.223 29.762 0.060 0.000 1.426 236 H HN 0.249 nan 8.280 nan 0.000 0.546 237 R N -0.106 120.471 120.500 0.128 0.000 2.189 237 R HA 0.197 4.537 4.340 -0.000 0.000 0.203 237 R C 1.182 177.368 176.300 -0.190 0.000 1.012 237 R CA 0.789 56.911 56.100 0.037 0.000 1.015 237 R CB 0.838 31.137 30.300 -0.001 0.000 0.938 237 R HN 0.347 nan 8.270 nan 0.000 0.472 238 G N 1.158 109.659 108.800 -0.498 0.000 2.609 238 G HA2 0.179 4.139 3.960 -0.000 0.000 0.082 238 G HA3 0.179 4.139 3.960 -0.000 0.000 0.082 238 G C -1.357 173.051 174.900 -0.820 0.000 1.075 238 G CA -0.373 43.882 45.100 -1.408 0.000 1.172 238 G HN 0.135 nan 8.290 nan 0.000 0.532 239 I N -1.492 118.763 120.570 -0.525 0.000 2.569 239 I HA 0.890 5.060 4.170 -0.000 0.000 0.296 239 I C -0.190 175.716 176.117 -0.351 0.000 1.028 239 I CA -0.694 60.370 61.300 -0.393 0.000 1.082 239 I CB 2.176 39.891 38.000 -0.475 0.000 1.264 239 I HN 0.671 nan 8.210 nan 0.000 0.429 240 S N 3.378 118.873 115.700 -0.342 0.000 3.132 240 S HA 1.010 5.479 4.470 -0.000 0.000 0.322 240 S C -0.195 174.219 174.600 -0.310 0.000 1.124 240 S CA -0.008 58.001 58.200 -0.318 0.000 0.906 240 S CB 1.222 64.279 63.200 -0.240 0.000 1.349 240 S HN 1.944 nan 8.310 nan 0.000 0.686 241 G N 0.864 109.511 108.800 -0.255 0.000 2.612 241 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.686 241 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.686 241 G C -2.685 172.074 174.900 -0.235 0.000 1.274 241 G CA -0.247 44.718 45.100 -0.225 0.000 0.849 241 G HN 0.496 nan 8.290 nan 0.000 0.595 242 P HA -0.027 nan 4.420 nan 0.000 0.215 242 P C 2.291 179.433 177.300 -0.264 0.000 1.153 242 P CA 3.007 65.990 63.100 -0.194 0.000 0.853 242 P CB 0.002 31.621 31.700 -0.135 0.000 0.788 243 A N -0.652 122.014 122.820 -0.257 0.000 1.877 243 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 243 A C 2.346 179.728 177.584 -0.337 0.000 1.186 243 A CA 1.964 53.844 52.037 -0.262 0.000 0.620 243 A CB -1.721 17.152 19.000 -0.211 0.000 0.822 243 A HN 0.030 nan 8.150 nan 0.000 0.443 244 V N -0.381 119.319 119.914 -0.356 0.000 2.307 244 V HA -0.210 3.909 4.120 -0.000 0.000 0.245 244 V C 2.505 178.263 176.094 -0.560 0.000 1.045 244 V CA 1.807 63.831 62.300 -0.459 0.000 1.024 244 V CB -0.789 30.736 31.823 -0.496 0.000 0.651 244 V HN 0.463 nan 8.190 nan 0.000 0.449 245 L N -0.275 120.668 121.223 -0.467 0.000 2.042 245 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 245 L C 2.589 179.186 176.870 -0.455 0.000 1.076 245 L CA 1.789 56.373 54.840 -0.426 0.000 0.749 245 L CB -1.027 40.849 42.059 -0.306 0.000 0.893 245 L HN 0.326 nan 8.230 nan 0.000 0.432 246 Q N -1.137 118.321 119.800 -0.570 0.000 2.050 246 Q HA -0.180 4.159 4.340 -0.000 0.000 0.202 246 Q C 2.349 177.799 176.000 -0.918 0.000 0.980 246 Q CA 1.423 56.670 55.803 -0.926 0.000 0.840 246 Q CB -0.434 27.406 28.738 -1.496 0.000 0.898 246 Q HN 0.390 nan 8.270 nan 0.000 0.424 247 I N 1.314 121.478 120.570 -0.675 0.000 2.756 247 I HA -0.174 3.995 4.170 -0.000 0.000 0.262 247 I C 2.074 178.192 176.117 0.003 0.000 1.225 247 I CA 0.940 62.093 61.300 -0.245 0.000 1.472 247 I CB -0.248 37.710 38.000 -0.069 0.000 1.094 247 I HN 0.115 nan 8.210 nan 0.000 0.454 248 S N -0.406 115.180 115.700 -0.190 0.000 2.474 248 S HA -0.095 4.375 4.470 -0.000 0.000 0.235 248 S C 1.822 176.480 174.600 0.096 0.000 0.997 248 S CA 0.792 58.956 58.200 -0.061 0.000 0.949 248 S CB -0.594 62.367 63.200 -0.398 0.000 0.766 248 S HN 0.452 nan 8.310 nan 0.000 0.517 249 N N 0.974 119.670 118.700 -0.007 0.000 2.216 249 N HA 0.051 4.791 4.740 -0.000 0.000 0.183 249 N C 0.801 176.247 175.510 -0.106 0.000 1.017 249 N CA 1.187 54.188 53.050 -0.081 0.000 0.861 249 N CB -0.393 37.984 38.487 -0.184 0.000 0.986 249 N HN 0.585 nan 8.380 nan 0.000 0.428 250 Y N -1.668 118.675 120.300 0.070 0.000 2.478 250 Y HA 0.144 4.694 4.550 -0.000 0.000 0.261 250 Y C 0.648 176.640 175.900 0.153 0.000 1.127 250 Y CA -0.762 57.401 58.100 0.106 0.000 1.288 250 Y CB -0.222 38.311 38.460 0.122 0.000 1.084 250 Y HN 0.070 nan 8.280 nan 0.000 0.530 251 W N 2.415 123.807 121.300 0.153 0.000 2.237 251 W HA 0.444 5.104 4.660 -0.000 0.000 0.335 251 W C -0.705 175.848 176.519 0.056 0.000 1.230 251 W CA -0.473 56.944 57.345 0.121 0.000 1.253 251 W CB 0.755 30.355 29.460 0.233 0.000 1.129 251 W HN -0.216 nan 8.180 nan 0.000 0.590 252 Q N 4.908 124.040 119.800 -1.114 0.000 2.394 252 Q HA 0.333 4.673 4.340 -0.000 0.000 0.273 252 Q C -2.349 172.582 176.000 -1.782 0.000 1.089 252 Q CA -2.232 52.905 55.803 -1.111 0.000 0.812 252 Q CB 1.382 29.793 28.738 -0.546 0.000 1.353 252 Q HN 0.282 nan 8.270 nan 0.000 0.438 253 P HA -0.062 nan 4.420 nan 0.000 0.263 253 P C -0.071 176.943 177.300 -0.477 0.000 1.175 253 P CA 1.198 63.851 63.100 -0.746 0.000 0.761 253 P CB 0.410 31.936 31.700 -0.291 0.000 0.794 254 T N -0.743 113.682 114.554 -0.214 0.000 6.445 254 T HA -0.179 4.171 4.350 -0.000 0.000 0.280 254 T C 0.359 174.979 174.700 -0.133 0.000 2.174 254 T CA 1.192 63.214 62.100 -0.129 0.000 3.648 254 T CB -1.500 67.283 68.868 -0.141 0.000 1.091 254 T HN 0.540 nan 8.240 nan 0.000 1.002 255 E N 0.712 120.750 120.200 -0.269 0.000 2.345 255 E HA 0.551 4.900 4.350 -0.000 0.000 0.259 255 E C 0.048 176.711 176.600 0.105 0.000 1.117 255 E CA -0.143 56.155 56.400 -0.169 0.000 0.913 255 E CB 1.119 30.572 29.700 -0.411 0.000 1.057 255 E HN 0.175 nan 8.360 nan 0.000 0.432 256 S N 0.217 115.951 115.700 0.058 0.000 2.621 256 S HA 0.538 5.008 4.470 -0.000 0.000 0.302 256 S C -1.146 173.505 174.600 0.084 0.000 1.093 256 S CA -0.714 57.502 58.200 0.026 0.000 1.017 256 S CB 1.354 64.546 63.200 -0.013 0.000 1.077 256 S HN 0.210 nan 8.310 nan 0.000 0.517 257 V N 2.467 122.391 119.914 0.017 0.000 2.735 257 V HA 0.477 4.597 4.120 -0.000 0.000 0.310 257 V C -0.687 175.402 176.094 -0.009 0.000 1.061 257 V CA -0.717 61.613 62.300 0.049 0.000 0.913 257 V CB 1.929 33.788 31.823 0.059 0.000 1.005 257 V HN 0.927 nan 8.190 nan 0.000 0.428 258 E N 4.516 124.721 120.200 0.008 0.000 2.081 258 E HA 0.480 4.830 4.350 -0.000 0.000 0.281 258 E C -1.051 175.531 176.600 -0.030 0.000 0.986 258 E CA -0.015 56.385 56.400 -0.000 0.000 0.796 258 E CB 0.664 30.377 29.700 0.021 0.000 1.085 258 E HN 0.542 nan 8.360 nan 0.000 0.398 259 I N 3.862 124.403 120.570 -0.049 0.000 2.355 259 I HA 0.237 4.406 4.170 -0.000 0.000 0.288 259 I C -0.450 175.738 176.117 0.119 0.000 0.999 259 I CA -0.933 60.360 61.300 -0.012 0.000 1.163 259 I CB 1.493 39.405 38.000 -0.146 0.000 1.316 259 I HN 0.471 nan 8.210 nan 0.000 0.454 260 D N 6.906 127.356 120.400 0.084 0.000 2.412 260 D HA 0.261 4.901 4.640 -0.000 0.000 0.224 260 D C 0.751 177.162 176.300 0.185 0.000 1.093 260 D CA -0.240 53.832 54.000 0.119 0.000 0.850 260 D CB 1.204 42.026 40.800 0.037 0.000 1.046 260 D HN 0.431 nan 8.370 nan 0.000 0.507 261 L N 2.779 124.139 121.223 0.229 0.000 2.275 261 L HA 0.043 4.383 4.340 -0.000 0.000 0.215 261 L C 1.177 178.178 176.870 0.219 0.000 1.119 261 L CA 0.658 55.636 54.840 0.230 0.000 0.790 261 L CB 0.004 42.218 42.059 0.258 0.000 0.919 261 L HN 0.424 nan 8.230 nan 0.000 0.443 262 L N 0.874 122.258 121.223 0.268 0.000 2.732 262 L HA 0.202 4.542 4.340 -0.000 0.000 0.246 262 L C -1.357 175.672 176.870 0.265 0.000 1.407 262 L CA -0.942 54.068 54.840 0.282 0.000 0.861 262 L CB 1.106 43.356 42.059 0.318 0.000 1.161 262 L HN -0.119 nan 8.230 nan 0.000 0.510 263 P HA -0.171 nan 4.420 nan 0.000 0.216 263 P C 0.719 177.950 177.300 -0.116 0.000 1.150 263 P CA 1.305 64.408 63.100 0.004 0.000 0.837 263 P CB 0.252 32.004 31.700 0.087 0.000 0.786 264 N N -0.218 118.388 118.700 -0.157 0.000 2.006 264 N HA -0.119 4.620 4.740 -0.000 0.000 0.196 264 N C 1.226 176.564 175.510 -0.287 0.000 1.070 264 N CA 1.202 54.047 53.050 -0.342 0.000 0.859 264 N CB -1.334 36.774 38.487 -0.631 0.000 1.060 264 N HN 0.346 nan 8.380 nan 0.000 0.424 265 H N 1.118 120.238 119.070 0.082 0.000 2.581 265 H HA 0.150 4.706 4.556 -0.000 0.000 0.369 265 H C 0.262 175.664 175.328 0.124 0.000 1.351 265 H CA 0.015 56.119 56.048 0.093 0.000 1.434 265 H CB 0.061 29.888 29.762 0.109 0.000 1.558 265 H HN 0.413 nan 8.280 nan 0.000 0.608 266 N N -0.000 118.858 118.700 0.263 0.000 2.851 266 N HA 0.200 4.940 4.740 -0.000 0.000 0.248 266 N C 0.599 176.248 175.510 0.231 0.000 1.221 266 N CA -0.254 52.928 53.050 0.220 0.000 0.847 266 N CB 1.181 39.739 38.487 0.118 0.000 1.150 266 N HN 0.099 nan 8.380 nan 0.000 0.507 267 V N 1.090 121.184 119.914 0.300 0.000 2.257 267 V HA -0.395 3.725 4.120 -0.000 0.000 0.257 267 V C 2.552 178.715 176.094 0.115 0.000 1.077 267 V CA 2.235 64.637 62.300 0.169 0.000 1.063 267 V CB -0.718 31.154 31.823 0.082 0.000 0.664 267 V HN 0.726 nan 8.190 nan 0.000 0.450 268 E N -0.020 120.255 120.200 0.124 0.000 2.049 268 E HA -0.303 4.047 4.350 -0.000 0.000 0.198 268 E C 2.454 179.094 176.600 0.068 0.000 1.007 268 E CA 1.998 58.448 56.400 0.084 0.000 0.809 268 E CB -0.209 29.541 29.700 0.085 0.000 0.749 268 E HN 0.757 nan 8.360 nan 0.000 0.450 269 E N 1.267 121.512 120.200 0.076 0.000 2.070 269 E HA -0.297 4.053 4.350 -0.000 0.000 0.197 269 E C 1.719 178.347 176.600 0.047 0.000 1.004 269 E CA 1.857 58.292 56.400 0.058 0.000 0.805 269 E CB -0.826 28.912 29.700 0.064 0.000 0.744 269 E HN 0.534 nan 8.360 nan 0.000 0.451 270 E N -0.329 119.902 120.200 0.052 0.000 2.028 270 E HA -0.085 4.264 4.350 -0.000 0.000 0.191 270 E C 2.291 178.905 176.600 0.024 0.000 0.988 270 E CA 0.950 57.368 56.400 0.029 0.000 0.799 270 E CB -0.169 29.541 29.700 0.017 0.000 0.755 270 E HN 0.461 nan 8.360 nan 0.000 0.447 271 I N 2.272 122.862 120.570 0.034 0.000 2.315 271 I HA -0.256 3.914 4.170 -0.000 0.000 0.251 271 I C 1.798 177.928 176.117 0.022 0.000 1.125 271 I CA 1.217 62.533 61.300 0.027 0.000 1.392 271 I CB -1.116 36.903 38.000 0.032 0.000 1.065 271 I HN 0.136 nan 8.210 nan 0.000 0.424 272 N N 0.963 119.678 118.700 0.025 0.000 2.250 272 N HA -0.144 4.595 4.740 -0.000 0.000 0.181 272 N C 2.084 177.604 175.510 0.016 0.000 1.017 272 N CA 1.586 54.648 53.050 0.020 0.000 0.866 272 N CB -0.336 38.164 38.487 0.023 0.000 0.985 272 N HN 0.561 nan 8.380 nan 0.000 0.429 273 Q N 0.858 120.667 119.800 0.016 0.000 2.170 273 Q HA 0.119 4.459 4.340 -0.000 0.000 0.203 273 Q C 2.068 178.073 176.000 0.008 0.000 0.976 273 Q CA 1.692 57.502 55.803 0.011 0.000 0.858 273 Q CB -0.824 27.920 28.738 0.010 0.000 0.907 273 Q HN 0.484 nan 8.270 nan 0.000 0.433 274 A N -0.075 122.749 122.820 0.008 0.000 2.123 274 A HA 0.094 4.414 4.320 -0.000 0.000 0.214 274 A C 2.120 179.708 177.584 0.007 0.000 1.152 274 A CA 1.250 53.290 52.037 0.006 0.000 0.728 274 A CB -0.064 18.940 19.000 0.006 0.000 0.814 274 A HN 0.516 nan 8.150 nan 0.000 0.464 275 K N -1.131 119.274 120.400 0.008 0.000 2.296 275 K HA -0.053 4.267 4.320 -0.000 0.000 0.200 275 K C 2.359 178.962 176.600 0.006 0.000 1.048 275 K CA 1.234 57.525 56.287 0.007 0.000 0.966 275 K CB 0.007 32.512 32.500 0.009 0.000 0.754 275 K HN 0.572 nan 8.250 nan 0.000 0.466 276 Q N -0.574 119.230 119.800 0.006 0.000 2.387 276 Q HA 0.060 4.400 4.340 -0.000 0.000 0.212 276 Q C 1.741 177.744 176.000 0.005 0.000 0.925 276 Q CA 1.082 56.888 55.803 0.005 0.000 0.901 276 Q CB -0.200 28.542 28.738 0.006 0.000 1.020 276 Q HN 0.265 nan 8.270 nan 0.000 0.545 277 S N -0.118 115.585 115.700 0.005 0.000 2.527 277 S HA 0.075 4.544 4.470 -0.000 0.000 0.222 277 S C 0.191 174.793 174.600 0.003 0.000 0.985 277 S CA 0.996 59.199 58.200 0.004 0.000 0.921 277 S CB 0.075 63.277 63.200 0.003 0.000 0.772 277 S HN 0.506 nan 8.310 nan 0.000 0.529 278 S N 1.311 117.013 115.700 0.003 0.000 2.630 278 S HA 0.300 4.770 4.470 -0.000 0.000 0.173 278 S C -2.617 171.984 174.600 0.003 0.000 1.048 278 S CA -0.592 57.610 58.200 0.003 0.000 1.172 278 S CB 1.249 64.451 63.200 0.003 0.000 1.638 278 S HN 0.196 nan 8.310 nan 0.000 0.429 279 P HA -0.097 nan 4.420 nan 0.000 0.226 279 P C 0.798 178.099 177.300 0.001 0.000 1.146 279 P CA 0.995 64.096 63.100 0.002 0.000 0.773 279 P CB 0.085 31.786 31.700 0.002 0.000 0.772 280 K N -1.638 118.763 120.400 0.001 0.000 2.168 280 K HA 0.024 4.344 4.320 -0.000 0.000 0.201 280 K C 1.294 177.895 176.600 0.001 0.000 1.049 280 K CA 0.462 56.749 56.287 0.001 0.000 0.974 280 K CB -1.053 31.448 32.500 0.001 0.000 0.792 280 K HN 0.019 nan 8.250 nan 0.000 0.463 284 K N -0.112 120.311 120.400 0.039 0.000 2.103 284 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 284 K C 1.237 177.857 176.600 0.034 0.000 1.048 284 K CA 2.195 58.509 56.287 0.045 0.000 0.930 284 K CB -0.071 32.448 32.500 0.032 0.000 0.716 284 K HN 0.515 nan 8.250 nan 0.000 0.444 285 T N 0.912 115.480 114.554 0.023 0.000 2.857 285 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 285 T C 1.670 176.381 174.700 0.018 0.000 1.048 285 T CA 0.891 63.001 62.100 0.016 0.000 1.139 285 T CB -0.030 68.844 68.868 0.010 0.000 0.874 285 T HN 0.091 nan 8.240 nan 0.000 0.455 286 I N 0.648 121.232 120.570 0.022 0.000 2.439 286 I HA 0.028 4.198 4.170 -0.000 0.000 0.251 286 I C 1.888 178.024 176.117 0.032 0.000 1.139 286 I CA 0.580 61.891 61.300 0.020 0.000 1.438 286 I CB -0.565 37.447 38.000 0.020 0.000 1.085 286 I HN 0.128 nan 8.210 nan 0.000 0.427 287 L N -0.389 120.868 121.223 0.056 0.000 2.044 287 L HA -0.081 4.258 4.340 -0.000 0.000 0.205 287 L C 2.419 179.330 176.870 0.069 0.000 1.075 287 L CA 1.429 56.323 54.840 0.090 0.000 0.747 287 L CB -0.764 41.382 42.059 0.145 0.000 0.903 287 L HN 0.024 nan 8.230 nan 0.000 0.435 288 V N -0.536 119.403 119.914 0.042 0.000 2.867 288 V HA -0.219 3.901 4.120 -0.000 0.000 0.260 288 V C 2.468 178.572 176.094 0.017 0.000 1.099 288 V CA 1.263 63.573 62.300 0.018 0.000 1.122 288 V CB -0.852 30.973 31.823 0.004 0.000 0.708 288 V HN 0.435 nan 8.190 nan 0.000 0.490 289 R N -0.603 119.907 120.500 0.017 0.000 2.313 289 R HA 0.115 4.455 4.340 -0.000 0.000 0.199 289 R C 1.608 177.912 176.300 0.007 0.000 0.958 289 R CA 0.597 56.701 56.100 0.006 0.000 1.047 289 R CB 0.156 30.451 30.300 -0.008 0.000 0.955 289 R HN 0.479 nan 8.270 nan 0.000 0.481 290 L N -0.784 120.460 121.223 0.035 0.000 2.624 290 L HA 0.297 4.637 4.340 -0.000 0.000 0.222 290 L C 0.364 177.308 176.870 0.122 0.000 1.046 290 L CA 0.006 54.893 54.840 0.078 0.000 0.872 290 L CB 0.380 42.492 42.059 0.089 0.000 1.190 290 L HN -0.000 nan 8.230 nan 0.000 0.487 291 L N -0.923 120.350 121.223 0.085 0.000 2.271 291 L HA 0.505 4.844 4.340 -0.000 0.000 0.265 291 L C -2.404 174.464 176.870 -0.003 0.000 1.013 291 L CA -1.998 52.874 54.840 0.053 0.000 0.820 291 L CB 1.062 43.144 42.059 0.040 0.000 1.352 291 L HN -0.303 nan 8.230 nan 0.000 0.443 292 P HA 0.122 nan 4.420 nan 0.000 0.271 292 P C 0.274 177.509 177.300 -0.107 0.000 1.216 292 P CA 0.015 63.078 63.100 -0.061 0.000 0.771 292 P CB 0.752 32.413 31.700 -0.064 0.000 0.864 293 K N 4.176 124.531 120.400 -0.075 0.000 2.074 293 K HA -0.249 4.071 4.320 -0.000 0.000 0.209 293 K C 1.904 178.432 176.600 -0.121 0.000 1.048 293 K CA 2.259 58.499 56.287 -0.077 0.000 0.926 293 K CB -1.442 31.029 32.500 -0.048 0.000 0.713 293 K HN 0.477 nan 8.250 nan 0.000 0.444 294 K N -0.411 119.907 120.400 -0.136 0.000 2.211 294 K HA -0.024 4.296 4.320 -0.000 0.000 0.203 294 K C 2.136 178.568 176.600 -0.280 0.000 1.050 294 K CA 1.125 57.312 56.287 -0.168 0.000 0.945 294 K CB -0.148 32.266 32.500 -0.144 0.000 0.732 294 K HN 0.291 nan 8.250 nan 0.000 0.451 295 L N 0.295 121.286 121.223 -0.387 0.000 2.044 295 L HA -0.094 4.245 4.340 -0.000 0.000 0.205 295 L C 1.837 178.214 176.870 -0.821 0.000 1.075 295 L CA 1.387 55.816 54.840 -0.684 0.000 0.747 295 L CB -0.404 41.204 42.059 -0.753 0.000 0.903 295 L HN -0.084 nan 8.230 nan 0.000 0.435 296 V N 0.109 119.700 119.914 -0.538 0.000 2.332 296 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 296 V C 2.537 178.581 176.094 -0.082 0.000 1.055 296 V CA 2.135 64.292 62.300 -0.238 0.000 1.038 296 V CB -0.778 31.016 31.823 -0.048 0.000 0.651 296 V HN 0.511 nan 8.190 nan 0.000 0.450 297 E N -0.272 119.858 120.200 -0.117 0.000 2.110 297 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 297 E C 2.128 178.699 176.600 -0.048 0.000 0.988 297 E CA 1.246 57.611 56.400 -0.057 0.000 0.804 297 E CB -0.207 29.454 29.700 -0.065 0.000 0.745 297 E HN 0.428 nan 8.360 nan 0.000 0.458 298 L N 0.339 121.487 121.223 -0.124 0.000 2.056 298 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 298 L C 1.830 178.742 176.870 0.070 0.000 1.078 298 L CA 1.463 56.264 54.840 -0.065 0.000 0.749 298 L CB -0.373 41.599 42.059 -0.144 0.000 0.901 298 L HN 0.231 nan 8.230 nan 0.000 0.433 299 W N -0.063 121.237 121.300 0.001 0.000 2.363 299 W HA -0.148 4.512 4.660 -0.000 0.000 0.296 299 W C 2.509 178.996 176.519 -0.053 0.000 1.212 299 W CA 1.118 58.462 57.345 -0.000 0.000 1.260 299 W CB -0.811 28.677 29.460 0.047 0.000 1.131 299 W HN 0.215 nan 8.180 nan 0.000 0.530 300 I N 0.095 120.776 120.570 0.187 0.000 2.233 300 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 300 I C 1.897 178.028 176.117 0.024 0.000 1.093 300 I CA 1.349 62.695 61.300 0.077 0.000 1.380 300 I CB -0.689 37.346 38.000 0.057 0.000 1.067 300 I HN -0.113 nan 8.210 nan 0.000 0.413 301 E N 0.510 120.720 120.200 0.015 0.000 2.463 301 E HA -0.183 4.167 4.350 -0.000 0.000 0.201 301 E C 1.421 178.001 176.600 -0.034 0.000 1.045 301 E CA 0.523 56.917 56.400 -0.010 0.000 0.872 301 E CB 0.043 29.736 29.700 -0.011 0.000 0.797 301 E HN 0.489 nan 8.360 nan 0.000 0.538 302 Q N -0.901 118.876 119.800 -0.039 0.000 2.217 302 Q HA 0.104 4.444 4.340 -0.000 0.000 0.217 302 Q C 1.001 176.932 176.000 -0.114 0.000 0.844 302 Q CA 0.476 56.206 55.803 -0.121 0.000 0.957 302 Q CB 1.560 30.172 28.738 -0.211 0.000 1.127 302 Q HN 0.370 nan 8.270 nan 0.000 0.503 303 G N 1.796 110.555 108.800 -0.068 0.000 2.168 303 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.257 303 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.257 303 G C 0.835 175.664 174.900 -0.117 0.000 0.997 303 G CA 0.715 45.766 45.100 -0.081 0.000 0.708 303 G HN 0.431 nan 8.290 nan 0.000 0.520 304 I N -1.021 119.480 120.570 -0.116 0.000 2.716 304 I HA 0.108 4.278 4.170 -0.000 0.000 0.259 304 I C 0.710 176.625 176.117 -0.337 0.000 1.172 304 I CA 0.751 61.915 61.300 -0.227 0.000 1.478 304 I CB 0.265 38.160 38.000 -0.175 0.000 1.104 304 I HN 0.076 nan 8.210 nan 0.000 0.439 305 V N 1.704 121.513 119.914 -0.175 0.000 2.482 305 V HA 0.230 4.350 4.120 -0.000 0.000 0.295 305 V C -0.427 175.623 176.094 -0.073 0.000 1.026 305 V CA -0.797 61.403 62.300 -0.167 0.000 0.856 305 V CB 1.606 33.395 31.823 -0.056 0.000 1.001 305 V HN 0.147 nan 8.190 nan 0.000 0.424 306 Q N 2.357 122.102 119.800 -0.092 0.000 2.314 306 Q HA 0.240 4.580 4.340 -0.000 0.000 0.258 306 Q C -0.664 175.319 176.000 -0.028 0.000 0.954 306 Q CA -0.197 55.572 55.803 -0.056 0.000 0.890 306 Q CB 1.241 29.940 28.738 -0.065 0.000 1.210 306 Q HN 0.617 nan 8.270 nan 0.000 0.410 307 D N 3.151 123.543 120.400 -0.014 0.000 2.467 307 D HA 0.158 4.798 4.640 -0.000 0.000 0.220 307 D C -0.805 175.491 176.300 -0.006 0.000 1.103 307 D CA -0.035 53.965 54.000 -0.001 0.000 0.886 307 D CB 0.390 41.195 40.800 0.008 0.000 1.025 307 D HN 0.395 nan 8.370 nan 0.000 0.514 308 E N 0.967 121.163 120.200 -0.007 0.000 2.378 308 E HA 0.414 4.764 4.350 -0.000 0.000 0.265 308 E C -0.398 176.200 176.600 -0.004 0.000 0.932 308 E CA -1.286 55.108 56.400 -0.008 0.000 0.795 308 E CB 1.754 31.445 29.700 -0.015 0.000 1.296 308 E HN 0.051 nan 8.360 nan 0.000 0.438 309 V N 2.338 122.250 119.914 -0.004 0.000 2.655 309 V HA -0.066 4.054 4.120 -0.000 0.000 0.300 309 V C 1.747 177.841 176.094 -0.001 0.000 1.044 309 V CA 0.507 62.806 62.300 -0.002 0.000 1.095 309 V CB 0.175 31.996 31.823 -0.003 0.000 0.952 309 V HN 0.702 nan 8.190 nan 0.000 0.485 310 I N 2.933 123.504 120.570 0.002 0.000 2.236 310 I HA -0.319 3.851 4.170 -0.000 0.000 0.249 310 I C 2.450 178.568 176.117 0.001 0.000 1.102 310 I CA 1.970 63.272 61.300 0.003 0.000 1.365 310 I CB -0.329 37.674 38.000 0.005 0.000 1.051 310 I HN 0.859 nan 8.210 nan 0.000 0.420 311 A N 0.837 123.656 122.820 -0.000 0.000 1.898 311 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 311 A C 1.474 179.056 177.584 -0.004 0.000 1.181 311 A CA 1.342 53.379 52.037 -0.001 0.000 0.620 311 A CB -0.487 18.513 19.000 -0.001 0.000 0.819 311 A HN 0.448 nan 8.150 nan 0.000 0.442 312 N N 0.499 119.196 118.700 -0.005 0.000 2.652 312 N HA 0.208 4.948 4.740 -0.000 0.000 0.259 312 N C -0.758 174.746 175.510 -0.011 0.000 1.240 312 N CA 0.442 53.487 53.050 -0.008 0.000 0.951 312 N CB -0.006 38.475 38.487 -0.010 0.000 1.281 312 N HN 0.464 nan 8.380 nan 0.000 0.507 313 I N 0.676 121.240 120.570 -0.009 0.000 2.439 313 I HA 0.090 4.260 4.170 -0.000 0.000 0.283 313 I C 0.247 176.358 176.117 -0.010 0.000 1.023 313 I CA -0.776 60.517 61.300 -0.012 0.000 1.100 313 I CB 1.412 39.406 38.000 -0.010 0.000 1.238 313 I HN -0.022 nan 8.210 nan 0.000 0.445 314 S N 4.939 120.631 115.700 -0.014 0.000 2.560 314 S HA 0.150 4.620 4.470 -0.000 0.000 0.284 314 S C 0.990 175.584 174.600 -0.009 0.000 1.327 314 S CA -0.445 57.748 58.200 -0.012 0.000 1.055 314 S CB 1.117 64.308 63.200 -0.015 0.000 0.868 314 S HN 0.643 nan 8.310 nan 0.000 0.506 315 K N 1.413 121.810 120.400 -0.005 0.000 2.286 315 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 315 K C 1.623 178.222 176.600 -0.002 0.000 1.045 315 K CA 1.308 57.595 56.287 -0.000 0.000 0.935 315 K CB -0.536 31.965 32.500 0.002 0.000 0.737 315 K HN 0.562 nan 8.250 nan 0.000 0.460 316 V N 0.858 120.767 119.914 -0.008 0.000 2.535 316 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 316 V C 2.036 178.120 176.094 -0.018 0.000 1.045 316 V CA 1.270 63.563 62.300 -0.011 0.000 1.058 316 V CB -0.365 31.450 31.823 -0.015 0.000 0.689 316 V HN 0.254 nan 8.190 nan 0.000 0.461 317 R N -0.151 120.335 120.500 -0.024 0.000 2.189 317 R HA -0.018 4.322 4.340 -0.000 0.000 0.218 317 R C 2.168 178.451 176.300 -0.029 0.000 1.074 317 R CA 0.838 56.916 56.100 -0.036 0.000 0.991 317 R CB -0.368 29.907 30.300 -0.043 0.000 0.883 317 R HN 0.402 nan 8.270 nan 0.000 0.457 318 V N 1.385 121.292 119.914 -0.012 0.000 2.453 318 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 318 V C 2.038 178.139 176.094 0.012 0.000 1.048 318 V CA 1.583 63.883 62.300 0.001 0.000 1.049 318 V CB -0.252 31.577 31.823 0.010 0.000 0.672 318 V HN 0.249 nan 8.190 nan 0.000 0.457 319 K N 0.062 120.468 120.400 0.010 0.000 2.366 319 K HA -0.033 4.287 4.320 -0.000 0.000 0.198 319 K C 1.725 178.335 176.600 0.016 0.000 1.044 319 K CA 0.709 57.008 56.287 0.020 0.000 0.973 319 K CB -0.094 32.414 32.500 0.014 0.000 0.767 319 K HN 0.448 nan 8.250 nan 0.000 0.475 320 N N 0.964 119.663 118.700 -0.002 0.000 2.333 320 N HA -0.058 4.682 4.740 -0.000 0.000 0.178 320 N C 1.716 177.236 175.510 0.016 0.000 1.018 320 N CA 0.514 53.560 53.050 -0.007 0.000 0.882 320 N CB 0.112 38.572 38.487 -0.044 0.000 0.984 320 N HN 0.140 nan 8.380 nan 0.000 0.434 321 L N 0.774 121.997 121.223 -0.000 0.000 2.044 321 L HA -0.076 4.264 4.340 -0.000 0.000 0.205 321 L C 2.008 178.920 176.870 0.070 0.000 1.075 321 L CA 0.824 55.678 54.840 0.024 0.000 0.747 321 L CB -0.173 41.880 42.059 -0.010 0.000 0.903 321 L HN -0.104 nan 8.230 nan 0.000 0.435 322 V N 0.206 120.143 119.914 0.038 0.000 2.282 322 V HA -0.352 3.768 4.120 -0.000 0.000 0.249 322 V C 2.098 178.243 176.094 0.086 0.000 1.057 322 V CA 2.211 64.525 62.300 0.024 0.000 1.032 322 V CB -0.586 31.297 31.823 0.101 0.000 0.645 322 V HN 0.511 nan 8.190 nan 0.000 0.447 323 D N -0.879 119.595 120.400 0.123 0.000 2.219 323 D HA -0.149 4.491 4.640 -0.000 0.000 0.205 323 D C 1.875 178.310 176.300 0.225 0.000 0.970 323 D CA 1.096 55.181 54.000 0.142 0.000 0.851 323 D CB -0.181 40.604 40.800 -0.026 0.000 0.943 323 D HN 0.517 nan 8.370 nan 0.000 0.488 324 F N 1.359 121.307 119.950 -0.003 0.000 2.186 324 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 324 F C 2.013 177.782 175.800 -0.052 0.000 1.090 324 F CA 0.921 58.886 58.000 -0.059 0.000 1.307 324 F CB -0.135 38.741 39.000 -0.207 0.000 1.019 324 F HN -0.170 nan 8.300 nan 0.000 0.489 325 I N -0.880 119.541 120.570 -0.249 0.000 2.703 325 I HA -0.163 4.006 4.170 -0.000 0.000 0.259 325 I C 1.769 177.831 176.117 -0.092 0.000 1.151 325 I CA 0.508 61.619 61.300 -0.314 0.000 1.470 325 I CB -0.454 37.407 38.000 -0.231 0.000 1.112 325 I HN 0.101 nan 8.210 nan 0.000 0.437 326 H N -0.685 118.455 119.070 0.116 0.000 2.551 326 H HA 0.130 4.686 4.556 -0.000 0.000 0.266 326 H C 0.161 175.383 175.328 -0.177 0.000 0.964 326 H CA 0.700 56.771 56.048 0.039 0.000 1.180 326 H CB 0.047 29.868 29.762 0.098 0.000 1.408 326 H HN 0.375 nan 8.280 nan 0.000 0.563 327 H N -1.198 117.975 119.070 0.170 0.000 2.535 327 H HA 0.064 4.620 4.556 -0.000 0.000 0.232 327 H C -0.832 174.619 175.328 0.203 0.000 1.405 327 H CA -0.867 55.279 56.048 0.163 0.000 1.224 327 H CB -0.445 29.401 29.762 0.140 0.000 1.763 327 H HN 0.162 nan 8.280 nan 0.000 0.529 328 W N 2.356 123.683 121.300 0.046 0.000 2.546 328 W HA 0.321 4.981 4.660 -0.000 0.000 0.323 328 W C -0.450 176.151 176.519 0.136 0.000 1.272 328 W CA -0.891 56.481 57.345 0.045 0.000 1.404 328 W CB 0.221 29.684 29.460 0.005 0.000 1.411 328 W HN 0.220 nan 8.180 nan 0.000 0.480 329 E N 5.791 126.193 120.200 0.335 0.000 2.003 329 E HA 0.132 4.482 4.350 -0.000 0.000 0.279 329 E C -1.279 175.348 176.600 0.044 0.000 1.132 329 E CA -0.269 56.210 56.400 0.132 0.000 0.888 329 E CB -0.381 29.419 29.700 0.167 0.000 1.056 329 E HN 0.247 nan 8.360 nan 0.000 0.399 330 F N 2.803 122.501 119.950 -0.421 0.000 2.415 330 F HA 0.390 4.917 4.527 -0.000 0.000 0.348 330 F C -0.302 175.350 175.800 -0.246 0.000 1.119 330 F CA -0.550 57.167 58.000 -0.472 0.000 1.069 330 F CB 1.309 39.712 39.000 -0.995 0.000 1.124 330 F HN 0.098 nan 8.300 nan 0.000 0.472 331 T N 8.421 122.500 114.554 -0.791 0.000 2.893 331 T HA 0.311 4.661 4.350 -0.000 0.000 0.324 331 T C -2.673 171.463 174.700 -0.940 0.000 1.082 331 T CA -1.233 60.484 62.100 -0.637 0.000 0.983 331 T CB 0.931 69.640 68.868 -0.265 0.000 1.005 331 T HN 0.360 nan 8.240 nan 0.000 0.475 332 P HA 0.180 nan 4.420 nan 0.000 0.275 332 P C 0.580 177.679 177.300 -0.335 0.000 1.228 332 P CA -0.235 62.387 63.100 -0.797 0.000 0.786 332 P CB 1.159 32.254 31.700 -1.008 0.000 0.927 333 N N 1.095 119.703 118.700 -0.154 0.000 2.188 333 N HA -0.011 4.729 4.740 -0.000 0.000 0.184 333 N C 0.977 176.487 175.510 0.000 0.000 1.018 333 N CA 1.850 54.875 53.050 -0.041 0.000 0.858 333 N CB -0.066 38.432 38.487 0.018 0.000 0.989 333 N HN 0.693 nan 8.380 nan 0.000 0.426 334 G N -2.807 105.976 108.800 -0.028 0.000 2.450 334 G HA2 0.303 4.263 3.960 -0.000 0.000 0.273 334 G HA3 0.303 4.263 3.960 -0.000 0.000 0.273 334 G C -1.426 173.463 174.900 -0.018 0.000 1.221 334 G CA -0.460 44.666 45.100 0.043 0.000 0.900 334 G HN 0.044 nan 8.290 nan 0.000 0.483 335 T N 0.923 115.497 114.554 0.034 0.000 2.932 335 T HA 0.576 4.926 4.350 -0.000 0.000 0.289 335 T C -0.186 174.488 174.700 -0.044 0.000 1.039 335 T CA -0.404 61.692 62.100 -0.007 0.000 1.024 335 T CB 1.777 70.645 68.868 -0.000 0.000 1.090 335 T HN 0.468 nan 8.240 nan 0.000 0.496 336 E N 0.262 120.409 120.200 -0.088 0.000 2.376 336 E HA 0.449 4.799 4.350 -0.000 0.000 0.254 336 E C 0.779 177.314 176.600 -0.108 0.000 1.213 336 E CA -0.675 55.676 56.400 -0.080 0.000 0.945 336 E CB 0.444 30.090 29.700 -0.090 0.000 1.057 336 E HN 0.672 nan 8.360 nan 0.000 0.479 337 G N -0.440 108.312 108.800 -0.080 0.000 2.516 337 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.276 337 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.276 337 G C -0.107 174.721 174.900 -0.120 0.000 1.390 337 G CA -0.238 44.799 45.100 -0.105 0.000 1.050 337 G HN 0.564 nan 8.290 nan 0.000 0.519 338 Y N -0.727 119.580 120.300 0.012 0.000 2.616 338 Y HA 0.039 4.589 4.550 -0.000 0.000 0.296 338 Y C 2.950 178.853 175.900 0.005 0.000 1.154 338 Y CA 0.453 58.560 58.100 0.012 0.000 1.325 338 Y CB 0.200 38.675 38.460 0.025 0.000 1.007 338 Y HN 0.245 nan 8.280 nan 0.000 0.542 339 R N -1.288 119.290 120.500 0.129 0.000 2.275 339 R HA 0.028 4.368 4.340 -0.000 0.000 0.199 339 R C 1.151 177.475 176.300 0.041 0.000 0.989 339 R CA 1.319 57.466 56.100 0.079 0.000 1.016 339 R CB 0.075 30.412 30.300 0.061 0.000 0.918 339 R HN 0.175 nan 8.270 nan 0.000 0.473 340 T N -0.481 114.082 114.554 0.016 0.000 2.989 340 T HA 0.238 4.588 4.350 -0.000 0.000 0.250 340 T C 0.533 175.212 174.700 -0.035 0.000 0.981 340 T CA -0.019 62.070 62.100 -0.018 0.000 0.980 340 T CB 0.551 69.391 68.868 -0.048 0.000 1.133 340 T HN 0.187 nan 8.240 nan 0.000 0.489 341 A N 1.725 124.524 122.820 -0.036 0.000 2.531 341 A HA 0.167 4.487 4.320 -0.000 0.000 0.236 341 A C 1.239 178.819 177.584 -0.007 0.000 1.062 341 A CA 0.082 52.090 52.037 -0.048 0.000 0.760 341 A CB 0.187 19.154 19.000 -0.056 0.000 0.995 341 A HN 0.469 nan 8.150 nan 0.000 0.501 342 E N 0.799 120.976 120.200 -0.039 0.000 2.170 342 E HA 0.113 4.463 4.350 -0.000 0.000 0.191 342 E C 0.543 177.128 176.600 -0.024 0.000 0.981 342 E CA 1.196 57.573 56.400 -0.038 0.000 0.830 342 E CB 0.121 29.778 29.700 -0.070 0.000 0.775 342 E HN 0.744 nan 8.360 nan 0.000 0.470 343 V N -3.626 116.286 119.914 -0.004 0.000 3.103 343 V HA 0.611 4.730 4.120 -0.000 0.000 0.311 343 V C -0.232 175.921 176.094 0.099 0.000 1.322 343 V CA -0.888 61.428 62.300 0.026 0.000 1.063 343 V CB 1.665 33.482 31.823 -0.009 0.000 1.090 343 V HN -0.098 nan 8.190 nan 0.000 0.462 347 G N -2.314 106.346 108.800 -0.235 0.000 2.298 347 G HA2 0.404 4.364 3.960 -0.000 0.000 0.309 347 G HA3 0.404 4.364 3.960 -0.000 0.000 0.309 347 G C -0.514 174.261 174.900 -0.209 0.000 1.279 347 G CA 0.076 45.049 45.100 -0.212 0.000 1.042 347 G HN 1.671 nan 8.290 nan 0.000 0.480 348 V N 1.857 121.683 119.914 -0.147 0.000 2.557 348 V HA 0.195 4.315 4.120 -0.000 0.000 0.301 348 V C 0.883 176.802 176.094 -0.292 0.000 1.026 348 V CA 0.535 62.664 62.300 -0.285 0.000 1.137 348 V CB 1.184 32.688 31.823 -0.533 0.000 0.917 348 V HN 0.717 nan 8.190 nan 0.000 0.484 349 D N 4.337 124.575 120.400 -0.270 0.000 2.472 349 D HA -0.041 4.599 4.640 -0.000 0.000 0.248 349 D C 1.472 177.580 176.300 -0.320 0.000 1.174 349 D CA 0.652 54.501 54.000 -0.253 0.000 0.883 349 D CB 1.370 42.059 40.800 -0.186 0.000 1.149 349 D HN 0.824 nan 8.370 nan 0.000 0.488 350 T N 1.127 115.416 114.554 -0.443 0.000 3.072 350 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 350 T C 1.473 175.905 174.700 -0.447 0.000 1.127 350 T CA 0.627 62.267 62.100 -0.767 0.000 1.107 350 T CB 0.063 68.031 68.868 -1.500 0.000 0.910 350 T HN 0.349 nan 8.240 nan 0.000 0.513 351 K N 1.135 121.406 120.400 -0.216 0.000 2.296 351 K HA 0.089 4.409 4.320 -0.000 0.000 0.200 351 K C 2.086 178.672 176.600 -0.023 0.000 1.048 351 K CA 1.074 57.325 56.287 -0.060 0.000 0.966 351 K CB -0.038 32.435 32.500 -0.044 0.000 0.754 351 K HN 0.493 nan 8.250 nan 0.000 0.466 352 V N -1.149 118.726 119.914 -0.065 0.000 3.649 352 V HA 0.188 4.308 4.120 -0.000 0.000 0.275 352 V C 0.469 176.566 176.094 0.005 0.000 1.281 352 V CA -0.030 62.254 62.300 -0.027 0.000 1.143 352 V CB -0.296 31.497 31.823 -0.049 0.000 0.892 352 V HN -0.046 nan 8.190 nan 0.000 0.441 353 I N 0.724 121.303 120.570 0.016 0.000 2.607 353 I HA 0.436 4.606 4.170 -0.000 0.000 0.305 353 I C 0.413 176.702 176.117 0.287 0.000 0.995 353 I CA -0.178 61.199 61.300 0.129 0.000 1.148 353 I CB 1.673 39.741 38.000 0.112 0.000 1.323 353 I HN 0.164 nan 8.210 nan 0.000 0.461 354 S N 2.281 118.141 115.700 0.265 0.000 2.481 354 S HA 0.056 4.525 4.470 -0.000 0.000 0.276 354 S C 1.317 176.076 174.600 0.266 0.000 1.247 354 S CA -0.104 58.238 58.200 0.236 0.000 1.053 354 S CB 0.496 63.776 63.200 0.133 0.000 0.925 354 S HN 0.694 nan 8.310 nan 0.000 0.491 355 S N 3.939 119.729 115.700 0.149 0.000 2.399 355 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 355 S C 1.779 176.272 174.600 -0.178 0.000 1.022 355 S CA 1.653 59.712 58.200 -0.236 0.000 0.983 355 S CB -0.238 62.874 63.200 -0.146 0.000 0.803 355 S HN 0.831 nan 8.310 nan 0.000 0.480 356 K N -0.566 119.818 120.400 -0.028 0.000 2.242 356 K HA 0.088 4.408 4.320 -0.000 0.000 0.200 356 K C 0.422 177.045 176.600 0.039 0.000 1.050 356 K CA 0.698 56.986 56.287 0.001 0.000 0.981 356 K CB 0.126 32.641 32.500 0.025 0.000 0.795 356 K HN 0.281 nan 8.250 nan 0.000 0.477 360 S N 2.299 117.922 115.700 -0.128 0.000 2.516 360 S HA 0.024 4.494 4.470 -0.000 0.000 0.282 360 S C 0.841 175.432 174.600 -0.015 0.000 1.286 360 S CA 0.558 58.777 58.200 0.031 0.000 1.066 360 S CB 0.585 63.850 63.200 0.109 0.000 0.884 360 S HN 0.618 nan 8.310 nan 0.000 0.491 361 N N 4.208 122.919 118.700 0.018 0.000 2.188 361 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 361 N C 1.729 177.241 175.510 0.003 0.000 1.018 361 N CA 1.721 54.778 53.050 0.011 0.000 0.858 361 N CB -0.087 38.415 38.487 0.024 0.000 0.989 361 N HN 0.772 nan 8.380 nan 0.000 0.426 362 Q N -0.984 118.822 119.800 0.011 0.000 2.123 362 Q HA 0.098 4.438 4.340 -0.000 0.000 0.199 362 Q C -0.357 175.634 176.000 -0.015 0.000 0.966 362 Q CA 0.692 56.500 55.803 0.009 0.000 0.845 362 Q CB 0.601 29.358 28.738 0.031 0.000 0.907 362 Q HN 0.140 nan 8.270 nan 0.000 0.439 363 V N 2.041 121.939 119.914 -0.026 0.000 2.325 363 V HA 0.169 4.289 4.120 -0.000 0.000 0.280 363 V C -0.253 175.813 176.094 -0.047 0.000 1.016 363 V CA -0.803 61.453 62.300 -0.074 0.000 0.818 363 V CB 1.254 32.974 31.823 -0.172 0.000 1.019 363 V HN 0.208 nan 8.190 nan 0.000 0.434 364 S N 3.050 118.722 115.700 -0.046 0.000 2.560 364 S HA 0.494 4.964 4.470 -0.000 0.000 0.284 364 S C 1.320 175.955 174.600 0.058 0.000 1.327 364 S CA 0.516 58.694 58.200 -0.037 0.000 1.055 364 S CB 1.097 64.282 63.200 -0.024 0.000 0.868 364 S HN 2.199 nan 8.310 nan 0.000 0.506 365 G N 0.507 109.331 108.800 0.040 0.000 2.199 365 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.254 365 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.254 365 G C -0.286 174.743 174.900 0.214 0.000 0.982 365 G CA 0.247 45.522 45.100 0.290 0.000 0.632 365 G HN 1.128 nan 8.290 nan 0.000 0.529 366 L N 1.208 122.364 121.223 -0.112 0.000 2.287 366 L HA 0.838 5.177 4.340 -0.000 0.000 0.287 366 L C -0.734 175.864 176.870 -0.453 0.000 1.022 366 L CA -1.848 52.794 54.840 -0.329 0.000 0.814 366 L CB 0.658 42.550 42.059 -0.278 0.000 1.217 366 L HN 0.118 nan 8.230 nan 0.000 0.420 367 Y N 4.441 124.535 120.300 -0.343 0.000 2.524 367 Y HA 0.656 5.205 4.550 -0.000 0.000 0.344 367 Y C -0.861 174.790 175.900 -0.415 0.000 1.012 367 Y CA -0.694 57.284 58.100 -0.204 0.000 1.068 367 Y CB 1.810 40.204 38.460 -0.110 0.000 1.249 367 Y HN 0.384 nan 8.280 nan 0.000 0.468 368 F N 3.492 123.546 119.950 0.173 0.000 2.539 368 F HA 0.673 5.200 4.527 -0.000 0.000 0.318 368 F C -0.298 175.603 175.800 0.168 0.000 1.135 368 F CA -0.955 57.127 58.000 0.136 0.000 0.915 368 F CB 1.568 40.635 39.000 0.112 0.000 1.176 368 F HN 0.296 nan 8.300 nan 0.000 0.440 369 I N 0.034 120.767 120.570 0.271 0.000 2.969 369 I HA 1.034 5.204 4.170 -0.000 0.000 0.307 369 I C 0.186 176.395 176.117 0.153 0.000 1.149 369 I CA -0.819 60.579 61.300 0.163 0.000 1.008 369 I CB 1.980 39.994 38.000 0.024 0.000 1.232 369 I HN 0.805 nan 8.210 nan 0.000 0.435 370 G N 2.751 111.596 108.800 0.075 0.000 2.542 370 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.235 370 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.235 370 G C 0.283 175.393 174.900 0.349 0.000 1.286 370 G CA 0.547 45.720 45.100 0.121 0.000 0.904 370 G HN 1.023 nan 8.290 nan 0.000 0.577 371 E N -0.776 119.559 120.200 0.225 0.000 2.338 371 E HA 0.028 4.378 4.350 -0.000 0.000 0.197 371 E C 2.579 179.299 176.600 0.200 0.000 1.007 371 E CA 1.142 57.663 56.400 0.201 0.000 0.849 371 E CB -0.070 29.697 29.700 0.111 0.000 0.774 371 E HN 0.568 nan 8.360 nan 0.000 0.506 372 V N 0.848 120.887 119.914 0.208 0.000 2.594 372 V HA -0.133 3.987 4.120 -0.000 0.000 0.253 372 V C 1.036 177.272 176.094 0.236 0.000 1.069 372 V CA 0.854 63.297 62.300 0.239 0.000 1.082 372 V CB -0.123 31.831 31.823 0.218 0.000 0.680 372 V HN 0.120 nan 8.190 nan 0.000 0.469 373 L N 0.603 121.951 121.223 0.207 0.000 2.464 373 L HA 0.185 4.525 4.340 -0.000 0.000 0.264 373 L C 0.598 177.454 176.870 -0.023 0.000 1.199 373 L CA 0.138 55.025 54.840 0.077 0.000 0.818 373 L CB 0.066 42.243 42.059 0.195 0.000 1.102 373 L HN 0.135 nan 8.230 nan 0.000 0.473 374 D N 1.644 121.952 120.400 -0.154 0.000 2.671 374 D HA 0.207 4.847 4.640 -0.000 0.000 0.228 374 D C -1.082 175.089 176.300 -0.214 0.000 1.102 374 D CA 0.166 54.062 54.000 -0.172 0.000 1.044 374 D CB -0.026 40.650 40.800 -0.208 0.000 1.113 374 D HN 0.080 nan 8.370 nan 0.000 0.480 375 V N 2.232 122.026 119.914 -0.200 0.000 2.532 375 V HA 0.335 4.455 4.120 -0.000 0.000 0.294 375 V C -0.196 175.808 176.094 -0.150 0.000 1.036 375 V CA -0.709 61.401 62.300 -0.317 0.000 0.876 375 V CB 2.046 33.370 31.823 -0.832 0.000 1.012 375 V HN 0.293 nan 8.190 nan 0.000 0.432 376 T N 3.716 118.245 114.554 -0.042 0.000 2.809 376 T HA 0.667 5.016 4.350 -0.000 0.000 0.284 376 T C 0.381 175.118 174.700 0.062 0.000 0.992 376 T CA -0.365 61.747 62.100 0.020 0.000 0.957 376 T CB 1.742 70.597 68.868 -0.022 0.000 0.942 376 T HN 0.838 nan 8.240 nan 0.000 0.439 377 G N 1.223 110.055 108.800 0.054 0.000 2.488 377 G HA2 0.542 4.501 3.960 -0.000 0.000 0.318 377 G HA3 0.542 4.501 3.960 -0.000 0.000 0.318 377 G C -0.711 174.160 174.900 -0.048 0.000 1.188 377 G CA -0.727 44.221 45.100 -0.254 0.000 0.944 377 G HN 0.506 nan 8.290 nan 0.000 0.495 378 W N -0.792 120.250 121.300 -0.430 0.000 2.042 378 W HA 0.349 5.009 4.660 -0.000 0.000 0.358 378 W C 0.596 177.072 176.519 -0.073 0.000 1.325 378 W CA -0.682 56.502 57.345 -0.269 0.000 1.311 378 W CB 0.204 29.418 29.460 -0.410 0.000 1.210 378 W HN 0.273 nan 8.180 nan 0.000 0.620 379 L N 1.781 123.117 121.223 0.188 0.000 2.426 379 L HA 0.521 4.860 4.340 -0.000 0.000 0.271 379 L C 0.975 178.028 176.870 0.305 0.000 1.169 379 L CA 1.178 56.091 54.840 0.122 0.000 0.836 379 L CB 0.581 42.628 42.059 -0.019 0.000 1.112 379 L HN 0.700 nan 8.230 nan 0.000 0.465 380 G N 1.975 110.895 108.800 0.199 0.000 2.148 380 G HA2 0.267 4.227 3.960 -0.000 0.000 0.120 380 G HA3 0.267 4.227 3.960 -0.000 0.000 0.120 380 G C 0.689 175.511 174.900 -0.130 0.000 1.034 380 G CA -0.080 45.108 45.100 0.145 0.000 0.710 380 G HN 1.770 nan 8.290 nan 0.000 0.495 381 G N -1.335 107.387 108.800 -0.130 0.000 2.175 381 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.244 381 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.244 381 G C 0.945 175.720 174.900 -0.209 0.000 0.982 381 G CA 0.917 45.895 45.100 -0.204 0.000 0.641 381 G HN 0.932 nan 8.290 nan 0.000 0.527 382 Y N 0.952 121.200 120.300 -0.085 0.000 2.314 382 Y HA 0.001 4.551 4.550 -0.000 0.000 0.293 382 Y C 2.677 178.615 175.900 0.063 0.000 1.129 382 Y CA 1.588 59.645 58.100 -0.071 0.000 1.201 382 Y CB -0.191 38.070 38.460 -0.331 0.000 0.999 382 Y HN 0.296 nan 8.280 nan 0.000 0.541 383 N N -0.365 118.386 118.700 0.085 0.000 2.188 383 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 383 N C 1.717 177.147 175.510 -0.133 0.000 1.018 383 N CA 1.290 54.350 53.050 0.017 0.000 0.858 383 N CB -0.596 37.790 38.487 -0.169 0.000 0.989 383 N HN 0.356 nan 8.380 nan 0.000 0.426 384 F N 1.239 121.034 119.950 -0.258 0.000 2.206 384 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 384 F C 2.732 177.838 175.800 -1.158 0.000 1.090 384 F CA 0.414 57.978 58.000 -0.727 0.000 1.323 384 F CB 0.092 38.789 39.000 -0.504 0.000 1.028 384 F HN 0.003 nan 8.300 nan 0.000 0.492 385 Q N 0.546 120.148 119.800 -0.329 0.000 2.084 385 Q HA -0.268 4.071 4.340 -0.000 0.000 0.202 385 Q C 2.078 177.979 176.000 -0.166 0.000 0.978 385 Q CA 1.962 57.646 55.803 -0.198 0.000 0.844 385 Q CB -0.866 27.910 28.738 0.063 0.000 0.898 385 Q HN 0.616 nan 8.270 nan 0.000 0.426 386 W N 0.194 121.412 121.300 -0.137 0.000 2.374 386 W HA -0.182 4.478 4.660 -0.000 0.000 0.288 386 W C 1.579 177.966 176.519 -0.221 0.000 1.218 386 W CA 1.610 58.860 57.345 -0.159 0.000 1.245 386 W CB -0.185 29.229 29.460 -0.077 0.000 1.126 386 W HN 0.302 nan 8.180 nan 0.000 0.545 387 A N 0.291 122.788 122.820 -0.538 0.000 1.898 387 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 387 A C 1.721 178.913 177.584 -0.653 0.000 1.181 387 A CA 1.706 53.365 52.037 -0.629 0.000 0.620 387 A CB -1.620 17.012 19.000 -0.613 0.000 0.819 387 A HN 0.538 nan 8.150 nan 0.000 0.442 388 W N 0.088 121.014 121.300 -0.622 0.000 2.381 388 W HA -0.079 4.581 4.660 -0.000 0.000 0.301 388 W C 2.718 178.706 176.519 -0.885 0.000 1.205 388 W CA 0.637 57.297 57.345 -1.142 0.000 1.285 388 W CB -0.423 28.373 29.460 -1.107 0.000 1.133 388 W HN 0.216 nan 8.180 nan 0.000 0.521 389 S N 0.652 116.156 115.700 -0.327 0.000 2.355 389 S HA -0.223 4.247 4.470 -0.000 0.000 0.222 389 S C 2.033 176.398 174.600 -0.392 0.000 1.031 389 S CA 1.857 59.923 58.200 -0.224 0.000 0.993 389 S CB -0.871 62.228 63.200 -0.168 0.000 0.859 389 S HN 0.347 nan 8.310 nan 0.000 0.453 390 S N 2.254 117.450 115.700 -0.840 0.000 2.402 390 S HA 0.061 4.531 4.470 -0.000 0.000 0.229 390 S C 1.992 176.407 174.600 -0.309 0.000 1.021 390 S CA 0.841 58.599 58.200 -0.737 0.000 0.974 390 S CB -0.514 62.004 63.200 -1.136 0.000 0.800 390 S HN 0.486 nan 8.310 nan 0.000 0.484 391 A N 0.502 123.167 122.820 -0.259 0.000 1.930 391 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 391 A C 2.026 179.648 177.584 0.063 0.000 1.175 391 A CA 1.285 53.300 52.037 -0.037 0.000 0.627 391 A CB -1.028 18.041 19.000 0.115 0.000 0.815 391 A HN 0.662 nan 8.150 nan 0.000 0.443 392 Y N 0.449 120.714 120.300 -0.058 0.000 2.184 392 Y HA 0.049 4.598 4.550 -0.000 0.000 0.290 392 Y C 2.622 178.490 175.900 -0.052 0.000 1.129 392 Y CA 1.126 59.212 58.100 -0.023 0.000 1.144 392 Y CB -0.528 37.824 38.460 -0.181 0.000 0.995 392 Y HN 0.283 nan 8.280 nan 0.000 0.513 393 A N -0.562 122.242 122.820 -0.025 0.000 1.940 393 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 393 A C 2.482 179.989 177.584 -0.128 0.000 1.176 393 A CA 1.791 53.783 52.037 -0.074 0.000 0.631 393 A CB -1.828 17.170 19.000 -0.003 0.000 0.814 393 A HN 0.748 nan 8.150 nan 0.000 0.446 394 C N -0.873 118.361 119.300 -0.110 0.000 2.462 394 C HA 0.139 4.598 4.460 -0.000 0.000 0.278 394 C C 3.148 177.978 174.990 -0.268 0.000 1.253 394 C CA 1.317 60.257 59.018 -0.129 0.000 1.713 394 C CB -1.332 26.343 27.740 -0.108 0.000 2.049 394 C HN 0.697 nan 8.230 nan 0.000 0.477 395 A N 0.368 123.023 122.820 -0.274 0.000 1.883 395 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 395 A C 2.125 179.512 177.584 -0.328 0.000 1.186 395 A CA 1.986 53.843 52.037 -0.300 0.000 0.624 395 A CB -1.037 17.799 19.000 -0.272 0.000 0.822 395 A HN 0.681 nan 8.150 nan 0.000 0.444 396 L N -0.022 120.923 121.223 -0.463 0.000 2.042 396 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 396 L C 2.613 179.353 176.870 -0.217 0.000 1.076 396 L CA 2.637 57.230 54.840 -0.411 0.000 0.749 396 L CB -0.765 40.932 42.059 -0.603 0.000 0.893 396 L HN 0.383 nan 8.230 nan 0.000 0.432 397 S N -0.760 114.837 115.700 -0.172 0.000 2.356 397 S HA -0.149 4.321 4.470 -0.000 0.000 0.223 397 S C 2.036 176.598 174.600 -0.063 0.000 1.032 397 S CA 1.617 59.778 58.200 -0.065 0.000 1.005 397 S CB -0.412 62.803 63.200 0.025 0.000 0.867 397 S HN 0.511 nan 8.310 nan 0.000 0.449 398 I N 1.907 122.389 120.570 -0.148 0.000 2.394 398 I HA -0.118 4.052 4.170 -0.000 0.000 0.251 398 I C 2.609 178.667 176.117 -0.098 0.000 1.136 398 I CA 1.271 62.486 61.300 -0.143 0.000 1.425 398 I CB -0.446 37.390 38.000 -0.275 0.000 1.079 398 I HN 0.472 nan 8.210 nan 0.000 0.425 399 S N 0.868 116.497 115.700 -0.118 0.000 2.447 399 S HA -0.114 4.355 4.470 -0.000 0.000 0.233 399 S C 1.855 176.423 174.600 -0.052 0.000 1.006 399 S CA 0.564 58.711 58.200 -0.089 0.000 0.957 399 S CB -0.385 62.747 63.200 -0.112 0.000 0.773 399 S HN 0.422 nan 8.310 nan 0.000 0.507 400 R N 1.887 122.360 120.500 -0.046 0.000 2.325 400 R HA 0.182 4.522 4.340 -0.000 0.000 0.214 400 R C 0.898 177.198 176.300 0.000 0.000 0.961 400 R CA 0.055 56.144 56.100 -0.019 0.000 1.086 400 R CB -0.060 30.232 30.300 -0.014 0.000 1.037 400 R HN 0.796 nan 8.270 nan 0.000 0.493 401 Q N 0.000 119.801 119.800 0.002 0.000 2.315 401 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 401 Q CA 0.000 55.815 55.803 0.019 0.000 1.022 401 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 401 Q HN 0.000 nan 8.270 nan 0.000 0.481