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 3h9j_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDYILGRYVK IARYGSGGLV GGGGKEQYVE NLVLWENIIK TAYCFITPSS DATA SEQUENCE YTAALETANI PEKDFSNCFR FLKENFFIIP GEYNNSTENN RYSRNFLHYQ DATA SEQUENCE SYGANPVLVQ DKLKNAKVVI LGCGGIGNHV SVILATSGIG EIILIDNDQI DATA SEQUENCE ENTNLTRQVL FSEDDVGKNK TEVIKRELLK RNSEISVSEI ALNINDYTDL DATA SEQUENCE HKVPEADIWV VSADHPFNLI NWVNKYCVRA NQPYINAGYV NDIAVFGPLY DATA SEQUENCE VPGKTGCYEC QKVVXXXXGS EKENIDHKIK LINSRFKPAT FAPVNNVAAA DATA SEQUENCE LCAADVIKFI GKYSEPLSLN KRIGIWSDEI KIHSQNMGRS PVCSVCGN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 D N 3.578 123.955 120.400 -0.037 0.000 2.341 2 D HA 0.482 5.123 4.640 0.001 0.000 0.245 2 D C -0.990 175.228 176.300 -0.136 0.000 1.106 2 D CA 0.647 54.674 54.000 0.045 0.000 0.905 2 D CB 0.677 41.512 40.800 0.058 0.000 1.202 2 D HN 0.376 nan 8.370 nan 0.000 0.426 3 Y N -0.053 120.379 120.300 0.221 0.000 2.598 3 Y HA 0.607 5.157 4.550 0.001 0.000 0.340 3 Y C 0.024 176.034 175.900 0.183 0.000 1.038 3 Y CA -1.018 57.139 58.100 0.096 0.000 1.100 3 Y CB 2.106 40.516 38.460 -0.084 0.000 1.281 3 Y HN 0.194 nan 8.280 nan 0.000 0.488 4 I N 1.813 122.520 120.570 0.229 0.000 2.752 4 I HA 0.306 4.476 4.170 0.001 0.000 0.295 4 I C -1.694 174.500 176.117 0.128 0.000 1.219 4 I CA -1.128 60.298 61.300 0.211 0.000 1.030 4 I CB 1.497 39.583 38.000 0.143 0.000 1.259 4 I HN 0.512 nan 8.210 nan 0.000 0.423 5 L N 6.786 128.094 121.223 0.142 0.000 2.477 5 L HA 0.369 4.710 4.340 0.001 0.000 0.272 5 L C 0.647 177.491 176.870 -0.044 0.000 1.157 5 L CA 0.589 55.459 54.840 0.050 0.000 0.889 5 L CB 0.468 42.566 42.059 0.065 0.000 1.158 5 L HN 0.656 nan 8.230 nan 0.000 0.473 6 G N 4.923 113.621 108.800 -0.171 0.000 2.398 6 G HA2 0.087 4.047 3.960 0.001 0.000 0.246 6 G HA3 0.087 4.047 3.960 0.001 0.000 0.246 6 G C 0.746 175.329 174.900 -0.529 0.000 1.289 6 G CA -0.560 44.268 45.100 -0.454 0.000 0.869 6 G HN 0.744 nan 8.290 nan 0.000 0.543 7 R N 1.683 122.020 120.500 -0.271 0.000 2.237 7 R HA -0.116 4.225 4.340 0.001 0.000 0.219 7 R C 1.452 177.700 176.300 -0.088 0.000 1.080 7 R CA 1.016 57.052 56.100 -0.107 0.000 0.995 7 R CB -0.428 29.893 30.300 0.035 0.000 0.875 7 R HN 0.936 nan 8.270 nan 0.000 0.462 8 Y N -0.805 119.535 120.300 0.067 0.000 2.490 8 Y HA 0.225 4.776 4.550 0.001 0.000 0.281 8 Y C 0.846 176.767 175.900 0.034 0.000 1.174 8 Y CA -0.860 57.275 58.100 0.058 0.000 1.295 8 Y CB -0.418 38.087 38.460 0.076 0.000 1.062 8 Y HN -0.207 nan 8.280 nan 0.000 0.522 9 V N 3.739 123.512 119.914 -0.236 0.000 2.461 9 V HA 0.388 4.509 4.120 0.001 0.000 0.275 9 V C -0.256 175.761 176.094 -0.129 0.000 1.047 9 V CA -1.050 61.130 62.300 -0.199 0.000 0.955 9 V CB 0.665 32.274 31.823 -0.357 0.000 0.988 9 V HN 0.473 nan 8.190 nan 0.000 0.471 10 K N 5.946 126.284 120.400 -0.103 0.000 2.352 10 K HA 0.839 5.160 4.320 0.001 0.000 0.240 10 K C -1.397 175.180 176.600 -0.038 0.000 1.017 10 K CA -1.076 55.183 56.287 -0.047 0.000 0.851 10 K CB 2.522 35.021 32.500 -0.001 0.000 1.261 10 K HN 0.586 nan 8.250 nan 0.000 0.451 11 I N 0.239 120.829 120.570 0.033 0.000 2.656 11 I HA 0.529 4.700 4.170 0.001 0.000 0.292 11 I C -1.447 174.787 176.117 0.195 0.000 1.144 11 I CA -0.698 60.679 61.300 0.128 0.000 1.038 11 I CB 2.430 40.486 38.000 0.094 0.000 1.244 11 I HN 0.923 nan 8.210 nan 0.000 0.420 12 A N 4.531 127.523 122.820 0.287 0.000 2.488 12 A HA 0.746 5.067 4.320 0.001 0.000 0.298 12 A C -0.771 176.956 177.584 0.239 0.000 1.044 12 A CA -0.699 51.479 52.037 0.236 0.000 0.693 12 A CB 1.539 20.599 19.000 0.100 0.000 1.272 12 A HN 0.744 nan 8.150 nan 0.000 0.402 13 R N 0.919 121.539 120.500 0.200 0.000 2.570 13 R HA 0.392 4.733 4.340 0.001 0.000 0.277 13 R C -1.319 174.962 176.300 -0.031 0.000 1.039 13 R CA 0.674 56.702 56.100 -0.120 0.000 1.065 13 R CB 0.110 30.431 30.300 0.035 0.000 0.964 13 R HN 0.807 nan 8.270 nan 0.000 0.428 14 Y N 4.230 124.337 120.300 -0.321 0.000 2.474 14 Y HA 0.368 4.918 4.550 0.001 0.000 0.326 14 Y C 0.395 176.220 175.900 -0.124 0.000 1.160 14 Y CA 0.286 58.274 58.100 -0.187 0.000 1.056 14 Y CB 1.347 39.709 38.460 -0.163 0.000 1.330 14 Y HN 0.904 nan 8.280 nan 0.000 0.447 15 G N 2.814 111.211 108.800 -0.670 0.000 2.672 15 G HA2 -0.414 3.546 3.960 0.001 0.000 0.324 15 G HA3 -0.414 3.546 3.960 0.001 0.000 0.324 15 G C 1.207 176.002 174.900 -0.175 0.000 1.286 15 G CA 1.716 46.545 45.100 -0.450 0.000 1.004 15 G HN 1.590 nan 8.290 nan 0.000 0.548 16 S N -0.119 115.555 115.700 -0.043 0.000 2.377 16 S HA 0.341 4.811 4.470 0.001 0.000 0.223 16 S C 1.997 176.524 174.600 -0.122 0.000 1.030 16 S CA 1.697 59.861 58.200 -0.060 0.000 0.970 16 S CB -0.351 62.831 63.200 -0.029 0.000 0.830 16 S HN 1.812 nan 8.310 nan 0.000 0.473 17 G N 0.761 109.456 108.800 -0.174 0.000 2.968 17 G HA2 0.644 4.605 3.960 0.001 0.000 0.206 17 G HA3 0.644 4.605 3.960 0.001 0.000 0.206 17 G C 0.224 174.536 174.900 -0.981 0.000 2.051 17 G CA -0.035 44.815 45.100 -0.416 0.000 0.773 17 G HN 1.049 nan 8.290 nan 0.000 0.741 18 G N -1.692 106.508 108.800 -1.000 0.000 2.349 18 G HA2 0.460 4.420 3.960 0.001 0.000 0.294 18 G HA3 0.460 4.420 3.960 0.001 0.000 0.294 18 G C -1.879 172.908 174.900 -0.189 0.000 1.380 18 G CA -0.895 43.629 45.100 -0.959 0.000 0.811 18 G HN 0.501 nan 8.290 nan 0.000 0.519 19 L N 0.153 121.427 121.223 0.085 0.000 2.309 19 L HA 0.680 5.021 4.340 0.001 0.000 0.282 19 L C -0.251 176.786 176.870 0.279 0.000 1.036 19 L CA -1.095 53.858 54.840 0.187 0.000 0.806 19 L CB 1.899 43.970 42.059 0.021 0.000 1.220 19 L HN 0.262 nan 8.230 nan 0.000 0.429 20 V N 2.292 122.349 119.914 0.239 0.000 2.378 20 V HA 0.868 4.989 4.120 0.001 0.000 0.288 20 V C 0.414 176.396 176.094 -0.186 0.000 1.016 20 V CA -0.251 62.092 62.300 0.073 0.000 0.840 20 V CB 0.855 32.807 31.823 0.215 0.000 0.994 20 V HN 1.019 nan 8.190 nan 0.000 0.431 21 G N 3.563 112.146 108.800 -0.362 0.000 2.663 21 G HA2 0.410 4.370 3.960 0.001 0.000 0.686 21 G HA3 0.410 4.370 3.960 0.001 0.000 0.686 21 G C -0.258 174.616 174.900 -0.044 0.000 1.288 21 G CA -0.315 44.573 45.100 -0.352 0.000 0.836 21 G HN 1.412 nan 8.290 nan 0.000 0.584 22 G N -1.082 107.744 108.800 0.044 0.000 2.620 22 G HA2 1.022 4.983 3.960 0.001 0.000 0.301 22 G HA3 1.022 4.983 3.960 0.001 0.000 0.301 22 G C 0.635 175.591 174.900 0.094 0.000 1.347 22 G CA 1.283 46.420 45.100 0.061 0.000 0.971 22 G HN 2.781 nan 8.290 nan 0.000 0.488 23 G N -0.041 108.802 108.800 0.072 0.000 2.545 23 G HA2 0.280 4.240 3.960 0.001 0.000 0.216 23 G HA3 0.280 4.240 3.960 0.001 0.000 0.216 23 G C 1.338 176.284 174.900 0.078 0.000 1.314 23 G CA 0.497 45.643 45.100 0.076 0.000 0.906 23 G HN 1.914 nan 8.290 nan 0.000 0.563 24 G N -0.314 108.532 108.800 0.077 0.000 2.475 24 G HA2 -0.132 3.828 3.960 0.001 0.000 0.220 24 G HA3 -0.132 3.828 3.960 0.001 0.000 0.220 24 G C 1.464 176.407 174.900 0.072 0.000 1.125 24 G CA 1.791 46.936 45.100 0.076 0.000 0.755 24 G HN 0.662 nan 8.290 nan 0.000 0.565 25 K N 0.678 121.127 120.400 0.082 0.000 2.444 25 K HA 0.069 4.390 4.320 0.001 0.000 0.193 25 K C 0.811 177.554 176.600 0.239 0.000 1.024 25 K CA -0.226 56.133 56.287 0.121 0.000 1.077 25 K CB 0.179 32.763 32.500 0.140 0.000 0.833 25 K HN 0.531 nan 8.250 nan 0.000 0.517 26 E N 2.257 122.567 120.200 0.184 0.000 2.585 26 E HA -0.111 4.240 4.350 0.001 0.000 0.252 26 E C -0.548 176.171 176.600 0.198 0.000 0.981 26 E CA 0.401 56.903 56.400 0.170 0.000 0.943 26 E CB 0.442 30.190 29.700 0.080 0.000 0.923 26 E HN -0.031 nan 8.360 nan 0.000 0.486 27 Q N 3.544 123.507 119.800 0.273 0.000 2.322 27 Q HA 0.142 4.483 4.340 0.001 0.000 0.265 27 Q C -1.143 175.050 176.000 0.321 0.000 0.985 27 Q CA -0.706 55.288 55.803 0.319 0.000 0.849 27 Q CB 1.501 30.533 28.738 0.489 0.000 1.274 27 Q HN 0.550 nan 8.270 nan 0.000 0.449 28 Y N 2.429 122.815 120.300 0.143 0.000 2.367 28 Y HA 0.360 4.910 4.550 0.000 0.000 0.342 28 Y C -0.831 175.139 175.900 0.117 0.000 0.979 28 Y CA -1.024 57.142 58.100 0.111 0.000 1.161 28 Y CB 0.955 39.483 38.460 0.114 0.000 1.155 28 Y HN 0.330 nan 8.280 nan 0.000 0.503 29 V N 6.703 126.470 119.914 -0.246 0.000 2.311 29 V HA 0.514 4.635 4.120 0.001 0.000 0.275 29 V C 0.615 176.330 176.094 -0.632 0.000 1.022 29 V CA 0.612 62.713 62.300 -0.333 0.000 0.830 29 V CB 0.434 32.197 31.823 -0.100 0.000 1.012 29 V HN 1.026 nan 8.190 nan 0.000 0.452 30 E N 4.596 124.355 120.200 -0.735 0.000 2.152 30 E HA -0.075 4.275 4.350 0.001 0.000 0.192 30 E C 1.166 177.611 176.600 -0.258 0.000 0.983 30 E CA 1.025 57.052 56.400 -0.622 0.000 0.818 30 E CB -0.232 29.221 29.700 -0.412 0.000 0.758 30 E HN 0.824 nan 8.360 nan 0.000 0.467 31 N N 1.569 120.167 118.700 -0.170 0.000 2.416 31 N HA 0.011 4.752 4.740 0.001 0.000 0.265 31 N C 1.023 176.530 175.510 -0.005 0.000 1.195 31 N CA -0.200 52.808 53.050 -0.071 0.000 0.943 31 N CB 0.729 39.185 38.487 -0.051 0.000 1.115 31 N HN 0.300 nan 8.380 nan 0.000 0.481 32 L N 5.669 126.905 121.223 0.021 0.000 2.012 32 L HA -0.196 4.145 4.340 0.001 0.000 0.210 32 L C 2.302 179.282 176.870 0.183 0.000 1.073 32 L CA 2.055 56.967 54.840 0.120 0.000 0.748 32 L CB -1.101 41.004 42.059 0.077 0.000 0.891 32 L HN 0.542 nan 8.230 nan 0.000 0.431 33 V N -0.372 119.594 119.914 0.088 0.000 2.407 33 V HA -0.279 3.842 4.120 0.001 0.000 0.248 33 V C 2.520 178.635 176.094 0.035 0.000 1.055 33 V CA 2.385 64.718 62.300 0.056 0.000 1.049 33 V CB -0.549 31.290 31.823 0.026 0.000 0.662 33 V HN 0.441 nan 8.190 nan 0.000 0.455 34 L N -1.346 119.893 121.223 0.028 0.000 2.044 34 L HA -0.059 4.282 4.340 0.001 0.000 0.205 34 L C 2.275 179.131 176.870 -0.023 0.000 1.075 34 L CA 2.357 57.184 54.840 -0.022 0.000 0.747 34 L CB -0.761 41.264 42.059 -0.057 0.000 0.903 34 L HN 0.687 nan 8.230 nan 0.000 0.435 35 W N 1.082 122.292 121.300 -0.149 0.000 2.338 35 W HA -0.223 4.438 4.660 0.002 0.000 0.304 35 W C 2.273 178.743 176.519 -0.083 0.000 1.212 35 W CA 2.275 59.540 57.345 -0.133 0.000 1.264 35 W CB -0.146 29.260 29.460 -0.090 0.000 1.142 35 W HN 0.274 nan 8.180 nan 0.000 0.512 36 E N -0.217 119.920 120.200 -0.106 0.000 2.051 36 E HA -0.256 4.095 4.350 0.001 0.000 0.192 36 E C 1.912 178.367 176.600 -0.242 0.000 0.991 36 E CA 1.492 57.726 56.400 -0.276 0.000 0.799 36 E CB -0.490 29.164 29.700 -0.077 0.000 0.748 36 E HN 0.288 nan 8.360 nan 0.000 0.449 37 N N 0.797 119.416 118.700 -0.135 0.000 2.244 37 N HA -0.107 4.634 4.740 0.001 0.000 0.183 37 N C 1.888 177.328 175.510 -0.117 0.000 1.016 37 N CA 0.805 53.799 53.050 -0.094 0.000 0.866 37 N CB -0.149 38.312 38.487 -0.045 0.000 0.980 37 N HN 0.197 nan 8.380 nan 0.000 0.430 38 I N 0.906 121.367 120.570 -0.182 0.000 2.226 38 I HA -0.241 3.930 4.170 0.001 0.000 0.245 38 I C 2.235 178.264 176.117 -0.146 0.000 1.100 38 I CA 0.847 62.044 61.300 -0.172 0.000 1.374 38 I CB -0.247 37.596 38.000 -0.261 0.000 1.057 38 I HN 0.104 nan 8.210 nan 0.000 0.413 39 I N -0.034 120.369 120.570 -0.277 0.000 2.286 39 I HA -0.207 3.964 4.170 0.001 0.000 0.245 39 I C 2.279 178.342 176.117 -0.091 0.000 1.104 39 I CA 1.602 62.759 61.300 -0.239 0.000 1.397 39 I CB -0.483 37.247 38.000 -0.450 0.000 1.072 39 I HN -0.030 nan 8.210 nan 0.000 0.417 40 K N 0.499 120.833 120.400 -0.109 0.000 2.103 40 K HA -0.132 4.188 4.320 0.001 0.000 0.207 40 K C 2.037 178.699 176.600 0.102 0.000 1.048 40 K CA 2.184 58.456 56.287 -0.025 0.000 0.930 40 K CB -0.478 31.995 32.500 -0.044 0.000 0.716 40 K HN 0.468 nan 8.250 nan 0.000 0.444 41 T N 0.746 115.344 114.554 0.072 0.000 2.812 41 T HA -0.080 4.270 4.350 0.001 0.000 0.264 41 T C 1.976 176.800 174.700 0.207 0.000 1.042 41 T CA 1.212 63.366 62.100 0.090 0.000 1.140 41 T CB -0.180 68.619 68.868 -0.116 0.000 0.870 41 T HN 0.314 nan 8.240 nan 0.000 0.445 42 A N 0.693 123.617 122.820 0.174 0.000 1.902 42 A HA -0.108 4.212 4.320 0.001 0.000 0.217 42 A C 2.065 179.781 177.584 0.220 0.000 1.181 42 A CA 1.568 53.736 52.037 0.218 0.000 0.623 42 A CB -1.153 17.910 19.000 0.104 0.000 0.818 42 A HN 0.586 nan 8.150 nan 0.000 0.443 43 Y N 0.429 120.754 120.300 0.041 0.000 2.193 43 Y HA -0.335 4.215 4.550 0.001 0.000 0.285 43 Y C 2.415 178.320 175.900 0.010 0.000 1.166 43 Y CA 1.742 59.850 58.100 0.013 0.000 1.181 43 Y CB -0.683 37.764 38.460 -0.022 0.000 0.976 43 Y HN 0.386 nan 8.280 nan 0.000 0.520 44 C N -0.312 119.036 119.300 0.080 0.000 2.422 44 C HA -0.103 4.358 4.460 0.001 0.000 0.286 44 C C 1.766 176.544 174.990 -0.354 0.000 1.412 44 C CA 0.648 59.576 59.018 -0.150 0.000 1.786 44 C CB -1.997 25.661 27.740 -0.137 0.000 1.835 44 C HN 0.509 nan 8.230 nan 0.000 0.533 45 F N -0.384 119.596 119.950 0.049 0.000 2.647 45 F HA 0.345 4.872 4.527 0.001 0.000 0.300 45 F C 1.631 177.432 175.800 0.001 0.000 1.106 45 F CA -0.259 57.780 58.000 0.065 0.000 1.313 45 F CB -0.575 38.498 39.000 0.121 0.000 1.007 45 F HN 0.132 nan 8.300 nan 0.000 0.536 46 I N -0.217 120.364 120.570 0.019 0.000 2.179 46 I HA -0.184 3.987 4.170 0.001 0.000 0.242 46 I C 1.542 177.659 176.117 -0.000 0.000 1.088 46 I CA 1.189 62.468 61.300 -0.035 0.000 1.357 46 I CB -0.366 37.526 38.000 -0.180 0.000 1.051 46 I HN 0.126 nan 8.210 nan 0.000 0.409 47 T N -0.279 114.262 114.554 -0.021 0.000 2.909 47 T HA 0.304 4.655 4.350 0.001 0.000 0.289 47 T C -2.483 172.269 174.700 0.087 0.000 1.005 47 T CA -2.116 59.993 62.100 0.014 0.000 1.084 47 T CB 1.227 70.081 68.868 -0.023 0.000 0.975 47 T HN -0.091 nan 8.240 nan 0.000 0.509 48 P HA 0.287 nan 4.420 nan 0.000 0.269 48 P C -0.950 176.444 177.300 0.158 0.000 1.252 48 P CA -0.227 62.965 63.100 0.152 0.000 0.780 48 P CB 0.304 32.064 31.700 0.100 0.000 0.829 49 S N 1.439 117.304 115.700 0.275 0.000 2.540 49 S HA 0.451 4.922 4.470 0.001 0.000 0.275 49 S C -0.037 174.805 174.600 0.404 0.000 1.123 49 S CA -0.716 57.619 58.200 0.224 0.000 0.907 49 S CB 1.300 64.534 63.200 0.058 0.000 1.081 49 S HN 0.528 nan 8.310 nan 0.000 0.476 50 S N 1.445 117.315 115.700 0.283 0.000 2.584 50 S HA 0.164 4.635 4.470 0.001 0.000 0.270 50 S C 0.921 175.779 174.600 0.430 0.000 1.346 50 S CA -0.390 58.028 58.200 0.362 0.000 1.018 50 S CB -0.099 63.228 63.200 0.212 0.000 0.899 50 S HN 0.794 nan 8.310 nan 0.000 0.542 51 Y N 2.160 122.659 120.300 0.332 0.000 2.139 51 Y HA -0.252 4.299 4.550 0.001 0.000 0.282 51 Y C 2.674 178.609 175.900 0.058 0.000 1.179 51 Y CA 2.604 60.818 58.100 0.190 0.000 1.161 51 Y CB -0.930 37.403 38.460 -0.211 0.000 0.970 51 Y HN 0.934 nan 8.280 nan 0.000 0.511 52 T N -2.319 112.297 114.554 0.103 0.000 2.937 52 T HA 0.066 4.416 4.350 0.001 0.000 0.260 52 T C 2.055 176.665 174.700 -0.150 0.000 1.051 52 T CA 0.760 62.820 62.100 -0.066 0.000 1.141 52 T CB -0.850 68.046 68.868 0.047 0.000 0.879 52 T HN 0.352 nan 8.240 nan 0.000 0.459 53 A N 2.077 124.856 122.820 -0.069 0.000 1.877 53 A HA 0.329 4.650 4.320 0.001 0.000 0.216 53 A C 2.827 180.302 177.584 -0.182 0.000 1.186 53 A CA 1.931 53.914 52.037 -0.090 0.000 0.620 53 A CB -1.467 17.520 19.000 -0.023 0.000 0.822 53 A HN 0.738 nan 8.150 nan 0.000 0.443 54 A N -0.416 122.261 122.820 -0.238 0.000 1.877 54 A HA -0.060 4.261 4.320 0.001 0.000 0.216 54 A C 2.147 179.436 177.584 -0.491 0.000 1.186 54 A CA 1.777 53.568 52.037 -0.410 0.000 0.620 54 A CB -0.723 17.768 19.000 -0.848 0.000 0.822 54 A HN 0.808 nan 8.150 nan 0.000 0.443 55 L N 0.233 120.983 121.223 -0.789 0.000 2.042 55 L HA -0.127 4.214 4.340 0.001 0.000 0.210 55 L C 2.537 179.031 176.870 -0.627 0.000 1.076 55 L CA 3.006 57.104 54.840 -1.237 0.000 0.749 55 L CB -0.994 40.291 42.059 -1.291 0.000 0.893 55 L HN 0.524 nan 8.230 nan 0.000 0.432 56 E N -1.862 118.103 120.200 -0.392 0.000 2.333 56 E HA -0.197 4.154 4.350 0.001 0.000 0.198 56 E C 2.120 178.605 176.600 -0.192 0.000 1.007 56 E CA 1.472 57.728 56.400 -0.240 0.000 0.845 56 E CB -1.186 28.416 29.700 -0.165 0.000 0.766 56 E HN 0.571 nan 8.360 nan 0.000 0.507 57 T N -1.108 113.320 114.554 -0.210 0.000 3.040 57 T HA 0.531 4.881 4.350 0.001 0.000 0.250 57 T C 0.714 175.355 174.700 -0.098 0.000 1.058 57 T CA 0.599 62.623 62.100 -0.127 0.000 0.988 57 T CB -0.055 68.748 68.868 -0.108 0.000 0.993 57 T HN 0.567 nan 8.240 nan 0.000 0.519 58 A N 1.324 124.042 122.820 -0.170 0.000 2.310 58 A HA 0.569 4.890 4.320 0.001 0.000 0.299 58 A C 0.490 178.022 177.584 -0.087 0.000 1.147 58 A CA -0.599 51.380 52.037 -0.097 0.000 0.818 58 A CB 0.389 19.313 19.000 -0.127 0.000 1.096 58 A HN 0.315 nan 8.150 nan 0.000 0.495 59 N N 1.236 119.914 118.700 -0.037 0.000 2.321 59 N HA 0.194 4.935 4.740 0.001 0.000 0.242 59 N C -0.282 175.216 175.510 -0.021 0.000 1.141 59 N CA 0.250 53.276 53.050 -0.039 0.000 0.864 59 N CB 0.171 38.634 38.487 -0.040 0.000 1.100 59 N HN 0.794 nan 8.380 nan 0.000 0.510 60 I N -2.564 118.006 120.570 0.001 0.000 2.910 60 I HA 0.648 4.819 4.170 0.001 0.000 0.310 60 I C -2.522 173.610 176.117 0.025 0.000 1.043 60 I CA -2.477 58.840 61.300 0.028 0.000 1.053 60 I CB 0.914 38.956 38.000 0.070 0.000 1.242 60 I HN -0.302 nan 8.210 nan 0.000 0.452 61 P HA 0.048 nan 4.420 nan 0.000 0.267 61 P C 0.383 177.728 177.300 0.074 0.000 1.200 61 P CA -0.098 63.023 63.100 0.035 0.000 0.772 61 P CB 0.589 32.311 31.700 0.037 0.000 0.855 62 E N 2.428 122.660 120.200 0.053 0.000 2.153 62 E HA -0.212 4.138 4.350 0.001 0.000 0.194 62 E C 1.553 178.262 176.600 0.182 0.000 0.988 62 E CA 1.320 57.773 56.400 0.089 0.000 0.811 62 E CB 0.138 29.866 29.700 0.047 0.000 0.746 62 E HN 0.543 nan 8.360 nan 0.000 0.466 63 K N 0.160 120.639 120.400 0.131 0.000 2.155 63 K HA -0.114 4.207 4.320 0.001 0.000 0.203 63 K C 1.437 178.123 176.600 0.144 0.000 1.052 63 K CA 1.432 57.797 56.287 0.130 0.000 0.948 63 K CB -0.019 32.530 32.500 0.081 0.000 0.728 63 K HN -0.087 nan 8.250 nan 0.000 0.448 64 D N 0.666 121.147 120.400 0.135 0.000 2.123 64 D HA -0.112 4.529 4.640 0.001 0.000 0.200 64 D C 1.732 178.132 176.300 0.167 0.000 0.976 64 D CA 0.825 54.895 54.000 0.118 0.000 0.831 64 D CB -0.273 40.578 40.800 0.085 0.000 0.974 64 D HN 0.179 nan 8.370 nan 0.000 0.469 65 F N 1.912 121.904 119.950 0.071 0.000 2.126 65 F HA -0.237 4.291 4.527 0.001 0.000 0.299 65 F C 2.498 178.436 175.800 0.229 0.000 1.096 65 F CA 1.222 59.280 58.000 0.097 0.000 1.255 65 F CB -0.049 38.945 39.000 -0.010 0.000 0.997 65 F HN -0.173 nan 8.300 nan 0.000 0.479 66 S N 0.353 116.296 115.700 0.405 0.000 2.348 66 S HA -0.224 4.247 4.470 0.001 0.000 0.221 66 S C 1.898 176.647 174.600 0.249 0.000 1.033 66 S CA 1.345 59.774 58.200 0.382 0.000 1.010 66 S CB -0.597 62.776 63.200 0.288 0.000 0.891 66 S HN 0.471 nan 8.310 nan 0.000 0.442 67 N N 0.634 119.431 118.700 0.161 0.000 2.036 67 N HA -0.141 4.599 4.740 0.001 0.000 0.195 67 N C 1.938 177.512 175.510 0.107 0.000 1.037 67 N CA 1.676 54.792 53.050 0.111 0.000 0.855 67 N CB -0.433 38.094 38.487 0.068 0.000 1.033 67 N HN 0.400 nan 8.380 nan 0.000 0.423 68 C N 0.166 119.502 119.300 0.060 0.000 2.440 68 C HA -0.075 4.385 4.460 0.001 0.000 0.278 68 C C 2.533 177.557 174.990 0.057 0.000 1.295 68 C CA -0.112 58.921 59.018 0.024 0.000 1.738 68 C CB -1.554 26.149 27.740 -0.061 0.000 1.987 68 C HN 0.413 nan 8.230 nan 0.000 0.492 69 F N 2.683 122.541 119.950 -0.154 0.000 2.102 69 F HA -0.134 4.394 4.527 0.001 0.000 0.298 69 F C 2.662 178.390 175.800 -0.120 0.000 1.105 69 F CA 2.601 60.495 58.000 -0.176 0.000 1.239 69 F CB -0.606 38.349 39.000 -0.075 0.000 0.991 69 F HN 0.133 nan 8.300 nan 0.000 0.474 70 R N 0.447 120.961 120.500 0.022 0.000 2.083 70 R HA -0.209 4.132 4.340 0.001 0.000 0.237 70 R C 2.215 178.413 176.300 -0.170 0.000 1.137 70 R CA 1.871 57.909 56.100 -0.103 0.000 0.951 70 R CB -2.447 27.881 30.300 0.046 0.000 0.851 70 R HN 0.613 nan 8.270 nan 0.000 0.434 71 F N 1.147 120.991 119.950 -0.176 0.000 2.095 71 F HA -0.131 4.397 4.527 0.000 0.000 0.298 71 F C 2.088 177.752 175.800 -0.227 0.000 1.104 71 F CA 2.026 59.929 58.000 -0.160 0.000 1.232 71 F CB -0.169 38.794 39.000 -0.061 0.000 0.987 71 F HN 0.145 nan 8.300 nan 0.000 0.475 72 L N 0.292 121.476 121.223 -0.065 0.000 2.056 72 L HA -0.196 4.145 4.340 0.001 0.000 0.207 72 L C 2.635 179.215 176.870 -0.482 0.000 1.078 72 L CA 1.571 56.317 54.840 -0.157 0.000 0.749 72 L CB -0.743 41.289 42.059 -0.044 0.000 0.901 72 L HN 0.104 nan 8.230 nan 0.000 0.433 73 K N 0.336 120.352 120.400 -0.640 0.000 2.057 73 K HA -0.183 4.137 4.320 0.001 0.000 0.206 73 K C 1.940 178.172 176.600 -0.614 0.000 1.050 73 K CA 1.394 57.282 56.287 -0.666 0.000 0.935 73 K CB 0.084 32.032 32.500 -0.920 0.000 0.715 73 K HN 0.338 nan 8.250 nan 0.000 0.439 74 E N 0.215 120.018 120.200 -0.661 0.000 2.110 74 E HA -0.120 4.231 4.350 0.001 0.000 0.193 74 E C 1.452 177.317 176.600 -1.225 0.000 0.988 74 E CA 0.811 56.746 56.400 -0.774 0.000 0.804 74 E CB 0.068 29.443 29.700 -0.542 0.000 0.745 74 E HN 0.288 nan 8.360 nan 0.000 0.458 75 N N -0.022 117.946 118.700 -1.219 0.000 2.398 75 N HA -0.026 4.715 4.740 0.001 0.000 0.188 75 N C -0.461 174.290 175.510 -1.265 0.000 1.122 75 N CA 0.346 52.533 53.050 -1.438 0.000 0.866 75 N CB 0.319 37.611 38.487 -1.991 0.000 0.970 75 N HN 0.070 nan 8.380 nan 0.000 0.462 76 F N -1.499 118.111 119.950 -0.566 0.000 3.074 76 F HA -0.228 4.300 4.527 0.001 0.000 0.289 76 F C 0.601 176.379 175.800 -0.036 0.000 0.863 76 F CA -0.206 57.651 58.000 -0.239 0.000 1.121 76 F CB -2.806 36.124 39.000 -0.115 0.000 1.169 76 F HN -0.024 nan 8.300 nan 0.000 0.570 77 F N 0.318 120.262 119.950 -0.009 0.000 2.335 77 F HA 0.199 4.727 4.527 0.001 0.000 0.296 77 F C 1.758 177.497 175.800 -0.100 0.000 1.091 77 F CA 0.379 58.350 58.000 -0.048 0.000 1.399 77 F CB -0.235 38.716 39.000 -0.081 0.000 1.067 77 F HN 0.133 nan 8.300 nan 0.000 0.520 78 I N 0.071 120.643 120.570 0.004 0.000 2.493 78 I HA 0.598 4.769 4.170 0.001 0.000 0.298 78 I C -0.488 175.637 176.117 0.012 0.000 0.998 78 I CA -1.152 60.098 61.300 -0.084 0.000 1.137 78 I CB 2.059 39.827 38.000 -0.387 0.000 1.310 78 I HN -0.020 nan 8.210 nan 0.000 0.445 79 I N 1.795 122.431 120.570 0.110 0.000 2.934 79 I HA 0.698 4.868 4.170 0.001 0.000 0.306 79 I C -2.822 173.282 176.117 -0.022 0.000 1.110 79 I CA -2.866 58.498 61.300 0.108 0.000 1.019 79 I CB 1.945 40.034 38.000 0.149 0.000 1.227 79 I HN 0.261 nan 8.210 nan 0.000 0.434 80 P HA 0.031 nan 4.420 nan 0.000 0.262 80 P C 0.827 177.900 177.300 -0.378 0.000 1.182 80 P CA 0.448 63.120 63.100 -0.713 0.000 0.761 80 P CB 0.773 31.833 31.700 -1.066 0.000 0.795 81 G N 2.711 111.373 108.800 -0.230 0.000 2.432 81 G HA2 -0.303 3.658 3.960 0.001 0.000 0.219 81 G HA3 -0.303 3.658 3.960 0.001 0.000 0.219 81 G C 1.636 176.551 174.900 0.025 0.000 1.135 81 G CA 0.991 46.068 45.100 -0.037 0.000 0.767 81 G HN 0.550 nan 8.290 nan 0.000 0.550 82 E N 0.704 120.906 120.200 0.003 0.000 2.136 82 E HA -0.284 4.067 4.350 0.001 0.000 0.202 82 E C 2.069 178.817 176.600 0.247 0.000 1.019 82 E CA 1.567 58.032 56.400 0.108 0.000 0.819 82 E CB -1.077 28.686 29.700 0.106 0.000 0.739 82 E HN 0.542 nan 8.360 nan 0.000 0.458 83 Y N 0.164 120.467 120.300 0.006 0.000 2.556 83 Y HA -0.008 4.543 4.550 0.001 0.000 0.290 83 Y C 2.028 177.972 175.900 0.074 0.000 1.149 83 Y CA 1.129 59.238 58.100 0.015 0.000 1.329 83 Y CB -0.649 37.815 38.460 0.007 0.000 0.975 83 Y HN 0.373 nan 8.280 nan 0.000 0.561 84 N N -0.709 118.138 118.700 0.243 0.000 2.187 84 N HA 0.015 4.756 4.740 0.001 0.000 0.212 84 N C 0.925 176.540 175.510 0.176 0.000 1.152 84 N CA 0.074 53.250 53.050 0.210 0.000 0.872 84 N CB -0.021 38.568 38.487 0.170 0.000 1.025 84 N HN -0.035 nan 8.380 nan 0.000 0.514 85 N N -0.273 118.526 118.700 0.166 0.000 2.459 85 N HA -0.066 4.674 4.740 0.001 0.000 0.181 85 N C 0.044 175.634 175.510 0.134 0.000 1.046 85 N CA 0.265 53.393 53.050 0.129 0.000 0.904 85 N CB -0.202 38.350 38.487 0.108 0.000 0.964 85 N HN 0.301 nan 8.380 nan 0.000 0.444 86 S N 0.249 116.065 115.700 0.194 0.000 2.549 86 S HA 0.005 4.475 4.470 0.001 0.000 0.286 86 S C 0.668 175.315 174.600 0.079 0.000 1.314 86 S CA -0.550 57.757 58.200 0.178 0.000 1.062 86 S CB 0.700 64.106 63.200 0.344 0.000 0.865 86 S HN 0.274 nan 8.310 nan 0.000 0.498 87 T N 2.066 116.640 114.554 0.032 0.000 2.882 87 T HA 0.116 4.467 4.350 0.001 0.000 0.330 87 T C 1.580 176.258 174.700 -0.037 0.000 1.075 87 T CA 0.994 63.091 62.100 -0.005 0.000 1.129 87 T CB -0.186 68.670 68.868 -0.020 0.000 1.071 87 T HN 1.072 nan 8.240 nan 0.000 0.531 88 E N 2.022 122.204 120.200 -0.029 0.000 2.107 88 E HA -0.050 4.301 4.350 0.001 0.000 0.191 88 E C 2.199 178.755 176.600 -0.073 0.000 0.982 88 E CA 1.680 58.057 56.400 -0.039 0.000 0.809 88 E CB -1.583 28.106 29.700 -0.019 0.000 0.756 88 E HN 0.981 nan 8.360 nan 0.000 0.459 89 N N 1.114 119.771 118.700 -0.073 0.000 2.370 89 N HA -0.007 4.734 4.740 0.001 0.000 0.198 89 N C 0.748 176.177 175.510 -0.135 0.000 1.156 89 N CA 0.248 53.243 53.050 -0.092 0.000 0.839 89 N CB -0.456 37.991 38.487 -0.067 0.000 0.989 89 N HN 0.510 nan 8.380 nan 0.000 0.468 90 N N 1.338 119.939 118.700 -0.166 0.000 2.440 90 N HA -0.074 4.667 4.740 0.001 0.000 0.265 90 N C 1.356 176.667 175.510 -0.331 0.000 1.239 90 N CA -0.191 52.710 53.050 -0.248 0.000 0.909 90 N CB 0.499 38.794 38.487 -0.320 0.000 1.066 90 N HN 0.627 nan 8.380 nan 0.000 0.474 91 R N 3.432 123.677 120.500 -0.425 0.000 2.159 91 R HA -0.168 4.173 4.340 0.001 0.000 0.237 91 R C 0.327 176.321 176.300 -0.510 0.000 1.131 91 R CA 1.497 57.294 56.100 -0.505 0.000 0.982 91 R CB -0.388 29.531 30.300 -0.635 0.000 0.868 91 R HN 0.591 nan 8.270 nan 0.000 0.453 92 Y N 1.102 121.257 120.300 -0.243 0.000 2.470 92 Y HA 0.310 4.860 4.550 0.001 0.000 0.284 92 Y C 1.984 177.612 175.900 -0.453 0.000 1.188 92 Y CA -0.537 57.421 58.100 -0.237 0.000 1.269 92 Y CB 0.295 38.724 38.460 -0.051 0.000 1.094 92 Y HN 0.022 nan 8.280 nan 0.000 0.518 93 S N 0.236 115.697 115.700 -0.399 0.000 2.365 93 S HA -0.206 4.264 4.470 0.001 0.000 0.225 93 S C 2.208 176.773 174.600 -0.058 0.000 1.039 93 S CA 1.366 59.379 58.200 -0.311 0.000 1.033 93 S CB -0.000 63.080 63.200 -0.199 0.000 0.887 93 S HN 0.402 nan 8.310 nan 0.000 0.447 94 R N 1.665 122.142 120.500 -0.039 0.000 2.096 94 R HA 0.101 4.442 4.340 0.001 0.000 0.235 94 R C 1.778 178.068 176.300 -0.016 0.000 1.127 94 R CA 0.939 57.037 56.100 -0.004 0.000 0.968 94 R CB -1.445 28.846 30.300 -0.016 0.000 0.861 94 R HN 0.379 nan 8.270 nan 0.000 0.440 95 N N 0.460 119.142 118.700 -0.030 0.000 2.244 95 N HA -0.090 4.650 4.740 0.001 0.000 0.183 95 N C 1.539 176.837 175.510 -0.353 0.000 1.016 95 N CA 0.785 53.695 53.050 -0.234 0.000 0.866 95 N CB -0.342 38.065 38.487 -0.132 0.000 0.980 95 N HN 0.076 nan 8.380 nan 0.000 0.430 96 F N 1.314 121.135 119.950 -0.216 0.000 2.161 96 F HA -0.055 4.473 4.527 0.001 0.000 0.300 96 F C 2.168 177.918 175.800 -0.084 0.000 1.089 96 F CA 0.521 58.483 58.000 -0.064 0.000 1.282 96 F CB -0.820 38.220 39.000 0.066 0.000 1.010 96 F HN 0.030 nan 8.300 nan 0.000 0.485 97 L N -1.201 120.095 121.223 0.121 0.000 2.046 97 L HA -0.257 4.084 4.340 0.001 0.000 0.208 97 L C 2.506 179.256 176.870 -0.201 0.000 1.077 97 L CA 1.757 56.634 54.840 0.061 0.000 0.747 97 L CB -0.980 41.176 42.059 0.162 0.000 0.896 97 L HN 0.190 nan 8.230 nan 0.000 0.432 98 H N -0.146 118.760 119.070 -0.273 0.000 2.265 98 H HA -0.259 4.298 4.556 0.001 0.000 0.295 98 H C 2.152 177.370 175.328 -0.183 0.000 1.084 98 H CA 2.383 58.276 56.048 -0.258 0.000 1.261 98 H CB -0.275 29.295 29.762 -0.319 0.000 1.360 98 H HN 0.192 nan 8.280 nan 0.000 0.487 99 Y N 0.800 120.907 120.300 -0.321 0.000 2.181 99 Y HA -0.191 4.359 4.550 0.001 0.000 0.288 99 Y C 2.857 178.535 175.900 -0.370 0.000 1.146 99 Y CA 1.347 59.107 58.100 -0.566 0.000 1.164 99 Y CB -1.031 37.070 38.460 -0.598 0.000 0.982 99 Y HN 0.385 nan 8.280 nan 0.000 0.515 100 Q N -0.055 119.679 119.800 -0.111 0.000 2.112 100 Q HA -0.213 4.128 4.340 0.001 0.000 0.206 100 Q C 2.415 178.342 176.000 -0.123 0.000 0.987 100 Q CA 2.307 58.093 55.803 -0.029 0.000 0.858 100 Q CB -0.433 28.414 28.738 0.180 0.000 0.905 100 Q HN 0.610 nan 8.270 nan 0.000 0.420 101 S N -0.664 114.757 115.700 -0.465 0.000 2.469 101 S HA -0.147 4.324 4.470 0.001 0.000 0.238 101 S C 1.234 175.617 174.600 -0.363 0.000 0.998 101 S CA 0.802 58.675 58.200 -0.546 0.000 0.957 101 S CB -0.254 62.391 63.200 -0.925 0.000 0.764 101 S HN 0.402 nan 8.310 nan 0.000 0.514 102 Y N 1.610 121.740 120.300 -0.282 0.000 2.468 102 Y HA 0.431 4.982 4.550 0.001 0.000 0.268 102 Y C 1.790 177.224 175.900 -0.777 0.000 1.177 102 Y CA -0.143 57.797 58.100 -0.268 0.000 1.265 102 Y CB 0.146 38.556 38.460 -0.084 0.000 1.103 102 Y HN 0.410 nan 8.280 nan 0.000 0.522 103 G N 0.136 108.312 108.800 -1.041 0.000 2.136 103 G HA2 -0.190 3.770 3.960 0.001 0.000 0.242 103 G HA3 -0.190 3.770 3.960 0.001 0.000 0.242 103 G C 0.192 174.794 174.900 -0.497 0.000 0.989 103 G CA 0.006 44.194 45.100 -1.519 0.000 0.682 103 G HN 0.590 nan 8.290 nan 0.000 0.522 104 A N -0.354 122.284 122.820 -0.304 0.000 2.295 104 A HA 0.699 5.020 4.320 0.001 0.000 0.318 104 A C 0.429 177.729 177.584 -0.474 0.000 1.134 104 A CA -0.265 51.603 52.037 -0.281 0.000 0.827 104 A CB 0.635 19.471 19.000 -0.272 0.000 1.136 104 A HN 0.487 nan 8.150 nan 0.000 0.493 105 N N 2.408 120.645 118.700 -0.770 0.000 2.399 105 N HA 0.129 4.870 4.740 0.001 0.000 0.259 105 N C -1.576 173.491 175.510 -0.739 0.000 1.160 105 N CA -1.910 50.396 53.050 -1.241 0.000 0.946 105 N CB 0.999 38.876 38.487 -1.016 0.000 1.156 105 N HN 0.293 nan 8.380 nan 0.000 0.489 106 P HA -0.132 nan 4.420 nan 0.000 0.219 106 P C 1.365 178.127 177.300 -0.897 0.000 1.146 106 P CA 0.700 63.330 63.100 -0.784 0.000 0.808 106 P CB 0.521 31.627 31.700 -0.989 0.000 0.779 107 V N 0.230 119.763 119.914 -0.636 0.000 2.358 107 V HA -0.185 3.936 4.120 0.001 0.000 0.246 107 V C 2.748 178.677 176.094 -0.275 0.000 1.047 107 V CA 1.441 63.537 62.300 -0.340 0.000 1.035 107 V CB -1.056 30.681 31.823 -0.143 0.000 0.658 107 V HN 0.022 nan 8.190 nan 0.000 0.452 108 L N -0.712 120.320 121.223 -0.318 0.000 2.093 108 L HA -0.101 4.240 4.340 0.001 0.000 0.208 108 L C 2.452 179.148 176.870 -0.291 0.000 1.085 108 L CA 0.863 55.549 54.840 -0.257 0.000 0.755 108 L CB -0.711 41.205 42.059 -0.239 0.000 0.904 108 L HN 0.194 nan 8.230 nan 0.000 0.435 109 V N -0.284 119.380 119.914 -0.418 0.000 2.295 109 V HA -0.305 3.816 4.120 0.001 0.000 0.246 109 V C 2.509 178.350 176.094 -0.422 0.000 1.049 109 V CA 1.855 63.854 62.300 -0.502 0.000 1.024 109 V CB -0.492 30.773 31.823 -0.931 0.000 0.648 109 V HN 0.408 nan 8.190 nan 0.000 0.447 110 Q N 0.332 119.905 119.800 -0.378 0.000 2.096 110 Q HA -0.253 4.087 4.340 0.001 0.000 0.204 110 Q C 1.816 177.730 176.000 -0.145 0.000 0.982 110 Q CA 2.344 58.031 55.803 -0.194 0.000 0.850 110 Q CB -0.522 28.222 28.738 0.010 0.000 0.901 110 Q HN 0.687 nan 8.270 nan 0.000 0.422 111 D N -0.801 119.522 120.400 -0.128 0.000 2.149 111 D HA -0.075 4.566 4.640 0.001 0.000 0.201 111 D C 1.440 177.682 176.300 -0.098 0.000 0.972 111 D CA 0.898 54.847 54.000 -0.086 0.000 0.835 111 D CB 0.136 40.894 40.800 -0.071 0.000 0.966 111 D HN 0.194 nan 8.370 nan 0.000 0.476 112 K N -0.248 120.071 120.400 -0.135 0.000 2.063 112 K HA -0.129 4.191 4.320 0.001 0.000 0.208 112 K C 2.177 178.712 176.600 -0.107 0.000 1.048 112 K CA 0.808 57.018 56.287 -0.128 0.000 0.928 112 K CB -0.129 32.272 32.500 -0.165 0.000 0.713 112 K HN 0.236 nan 8.250 nan 0.000 0.442 113 L N 0.920 122.069 121.223 -0.123 0.000 2.017 113 L HA -0.197 4.143 4.340 0.001 0.000 0.208 113 L C 2.610 179.440 176.870 -0.066 0.000 1.073 113 L CA 1.305 56.089 54.840 -0.093 0.000 0.745 113 L CB -0.424 41.562 42.059 -0.123 0.000 0.894 113 L HN 0.173 nan 8.230 nan 0.000 0.432 114 K N 0.174 120.530 120.400 -0.073 0.000 2.152 114 K HA -0.178 4.142 4.320 0.001 0.000 0.206 114 K C 1.468 178.059 176.600 -0.015 0.000 1.048 114 K CA 1.438 57.704 56.287 -0.035 0.000 0.933 114 K CB 0.045 32.531 32.500 -0.023 0.000 0.721 114 K HN 0.318 nan 8.250 nan 0.000 0.447 115 N N 0.103 118.788 118.700 -0.026 0.000 2.336 115 N HA 0.043 4.783 4.740 0.001 0.000 0.189 115 N C -0.326 175.182 175.510 -0.004 0.000 1.113 115 N CA 0.298 53.339 53.050 -0.014 0.000 0.858 115 N CB 0.602 39.074 38.487 -0.026 0.000 0.970 115 N HN 0.151 nan 8.380 nan 0.000 0.471 116 A N 0.752 123.571 122.820 -0.001 0.000 2.304 116 A HA 0.414 4.735 4.320 0.001 0.000 0.301 116 A C 0.231 177.842 177.584 0.045 0.000 1.132 116 A CA -0.441 51.610 52.037 0.022 0.000 0.819 116 A CB 0.912 19.925 19.000 0.022 0.000 1.094 116 A HN 0.086 nan 8.150 nan 0.000 0.492 117 K N 1.796 122.237 120.400 0.069 0.000 2.244 117 K HA 0.608 4.929 4.320 0.001 0.000 0.260 117 K C -1.688 174.983 176.600 0.118 0.000 0.951 117 K CA -0.387 55.950 56.287 0.083 0.000 0.826 117 K CB 1.482 34.033 32.500 0.085 0.000 1.108 117 K HN 0.416 nan 8.250 nan 0.000 0.433 118 V N 4.583 124.562 119.914 0.108 0.000 2.487 118 V HA 0.283 4.403 4.120 0.001 0.000 0.298 118 V C -0.537 175.619 176.094 0.103 0.000 1.028 118 V CA -1.008 61.372 62.300 0.134 0.000 0.860 118 V CB 1.809 33.701 31.823 0.115 0.000 0.991 118 V HN 0.561 nan 8.190 nan 0.000 0.427 119 V N 6.088 126.082 119.914 0.132 0.000 2.461 119 V HA 0.339 4.460 4.120 0.001 0.000 0.275 119 V C 0.126 176.211 176.094 -0.016 0.000 1.047 119 V CA -0.282 62.008 62.300 -0.016 0.000 0.955 119 V CB 1.350 33.016 31.823 -0.262 0.000 0.988 119 V HN 0.572 nan 8.190 nan 0.000 0.471 120 I N 6.651 127.191 120.570 -0.050 0.000 2.313 120 I HA 0.219 4.389 4.170 0.001 0.000 0.286 120 I C -0.215 175.848 176.117 -0.090 0.000 1.091 120 I CA -0.424 60.857 61.300 -0.032 0.000 1.216 120 I CB 1.022 39.019 38.000 -0.005 0.000 1.434 120 I HN 0.398 nan 8.210 nan 0.000 0.487 121 L N 6.697 127.851 121.223 -0.116 0.000 2.302 121 L HA 0.672 5.012 4.340 0.001 0.000 0.285 121 L C 0.361 177.180 176.870 -0.085 0.000 1.090 121 L CA 0.269 55.012 54.840 -0.161 0.000 0.866 121 L CB 0.107 42.014 42.059 -0.254 0.000 1.244 121 L HN 0.767 nan 8.230 nan 0.000 0.435 122 G N 3.277 112.039 108.800 -0.063 0.000 3.438 122 G HA2 -0.115 3.845 3.960 0.001 0.000 0.684 122 G HA3 -0.115 3.845 3.960 0.001 0.000 0.684 122 G C -0.292 174.611 174.900 0.005 0.000 1.192 122 G CA -0.458 44.626 45.100 -0.027 0.000 1.013 122 G HN 0.608 nan 8.290 nan 0.000 0.530 123 C N 3.347 122.667 119.300 0.034 0.000 2.741 123 C HA 0.644 5.105 4.460 0.001 0.000 0.267 123 C C 1.884 176.947 174.990 0.121 0.000 1.549 123 C CA 0.183 59.244 59.018 0.072 0.000 1.772 123 C CB -0.641 27.155 27.740 0.094 0.000 2.962 123 C HN 1.191 nan 8.230 nan 0.000 0.514 124 G N 0.829 109.685 108.800 0.094 0.000 2.803 124 G HA2 0.393 4.354 3.960 0.001 0.000 0.177 124 G HA3 0.393 4.354 3.960 0.001 0.000 0.177 124 G C 1.367 176.314 174.900 0.078 0.000 1.629 124 G CA 0.693 45.864 45.100 0.118 0.000 1.077 124 G HN 0.392 nan 8.290 nan 0.000 0.556 125 G N -0.550 108.312 108.800 0.102 0.000 2.402 125 G HA2 -0.106 3.854 3.960 0.001 0.000 0.216 125 G HA3 -0.106 3.854 3.960 0.001 0.000 0.216 125 G C 1.624 176.597 174.900 0.123 0.000 1.162 125 G CA 0.808 45.967 45.100 0.099 0.000 0.777 125 G HN 0.325 nan 8.290 nan 0.000 0.539 126 I N 1.618 122.259 120.570 0.119 0.000 2.193 126 I HA -0.052 4.119 4.170 0.001 0.000 0.240 126 I C 3.120 179.286 176.117 0.081 0.000 1.084 126 I CA 1.391 62.753 61.300 0.103 0.000 1.365 126 I CB -1.522 36.537 38.000 0.098 0.000 1.064 126 I HN 0.242 nan 8.210 nan 0.000 0.410 127 G N 1.409 110.242 108.800 0.055 0.000 2.469 127 G HA2 -0.315 3.646 3.960 0.001 0.000 0.219 127 G HA3 -0.315 3.646 3.960 0.001 0.000 0.219 127 G C 1.543 176.445 174.900 0.003 0.000 1.150 127 G CA 0.836 45.955 45.100 0.032 0.000 0.763 127 G HN 0.376 nan 8.290 nan 0.000 0.561 128 N N 0.152 118.830 118.700 -0.037 0.000 2.018 128 N HA -0.163 4.577 4.740 0.001 0.000 0.196 128 N C 1.990 177.418 175.510 -0.138 0.000 1.043 128 N CA 1.718 54.673 53.050 -0.158 0.000 0.856 128 N CB -0.294 38.022 38.487 -0.285 0.000 1.042 128 N HN 0.451 nan 8.380 nan 0.000 0.423 129 H N 0.057 119.073 119.070 -0.089 0.000 2.326 129 H HA 0.003 4.560 4.556 0.001 0.000 0.301 129 H C 2.234 177.537 175.328 -0.041 0.000 1.081 129 H CA 1.152 57.159 56.048 -0.068 0.000 1.334 129 H CB -0.219 29.505 29.762 -0.063 0.000 1.385 129 H HN -0.027 nan 8.280 nan 0.000 0.504 130 V N 0.425 120.396 119.914 0.095 0.000 2.255 130 V HA -0.300 3.821 4.120 0.001 0.000 0.247 130 V C 2.557 178.671 176.094 0.033 0.000 1.051 130 V CA 2.066 64.401 62.300 0.058 0.000 1.018 130 V CB -0.840 31.019 31.823 0.059 0.000 0.641 130 V HN 0.643 nan 8.190 nan 0.000 0.445 131 S N 0.548 116.257 115.700 0.015 0.000 2.370 131 S HA -0.181 4.290 4.470 0.001 0.000 0.226 131 S C 1.933 176.531 174.600 -0.002 0.000 1.033 131 S CA 1.811 60.017 58.200 0.008 0.000 1.011 131 S CB -0.823 62.377 63.200 0.000 0.000 0.852 131 S HN 0.384 nan 8.310 nan 0.000 0.457 132 V N 2.020 121.913 119.914 -0.035 0.000 2.407 132 V HA -0.093 4.028 4.120 0.001 0.000 0.248 132 V C 2.479 178.569 176.094 -0.007 0.000 1.055 132 V CA 1.677 63.953 62.300 -0.041 0.000 1.049 132 V CB -1.047 30.715 31.823 -0.102 0.000 0.662 132 V HN 0.470 nan 8.190 nan 0.000 0.455 133 I N -0.200 120.373 120.570 0.004 0.000 2.226 133 I HA -0.215 3.955 4.170 0.001 0.000 0.245 133 I C 2.412 178.555 176.117 0.044 0.000 1.100 133 I CA 1.572 62.887 61.300 0.025 0.000 1.374 133 I CB -0.316 37.701 38.000 0.029 0.000 1.057 133 I HN 0.243 nan 8.210 nan 0.000 0.413 134 L N 0.411 121.660 121.223 0.044 0.000 2.017 134 L HA -0.195 4.146 4.340 0.001 0.000 0.208 134 L C 2.918 179.822 176.870 0.057 0.000 1.073 134 L CA 1.392 56.264 54.840 0.054 0.000 0.745 134 L CB -0.890 41.202 42.059 0.054 0.000 0.894 134 L HN 0.238 nan 8.230 nan 0.000 0.432 135 A N 0.554 123.405 122.820 0.052 0.000 1.865 135 A HA -0.257 4.064 4.320 0.001 0.000 0.217 135 A C 2.403 180.051 177.584 0.107 0.000 1.191 135 A CA 2.645 54.721 52.037 0.064 0.000 0.623 135 A CB -1.156 17.871 19.000 0.044 0.000 0.826 135 A HN 0.542 nan 8.150 nan 0.000 0.444 136 T N -3.641 110.973 114.554 0.100 0.000 3.035 136 T HA 0.021 4.372 4.350 0.001 0.000 0.268 136 T C 1.617 176.467 174.700 0.250 0.000 1.109 136 T CA 1.503 63.689 62.100 0.144 0.000 1.119 136 T CB -0.209 68.703 68.868 0.073 0.000 0.900 136 T HN 0.214 nan 8.240 nan 0.000 0.503 137 S N 0.432 116.234 115.700 0.169 0.000 2.558 137 S HA 0.431 4.902 4.470 0.001 0.000 0.217 137 S C 1.567 176.112 174.600 -0.091 0.000 0.975 137 S CA 0.315 58.591 58.200 0.127 0.000 0.912 137 S CB -0.193 63.067 63.200 0.099 0.000 0.776 137 S HN 1.004 nan 8.310 nan 0.000 0.526 138 G N 1.795 110.601 108.800 0.010 0.000 2.142 138 G HA2 -0.184 3.777 3.960 0.001 0.000 0.225 138 G HA3 -0.184 3.777 3.960 0.001 0.000 0.225 138 G C -0.002 174.854 174.900 -0.073 0.000 1.015 138 G CA -0.578 44.464 45.100 -0.096 0.000 0.716 138 G HN 0.410 nan 8.290 nan 0.000 0.508 139 I N 1.272 121.835 120.570 -0.011 0.000 2.741 139 I HA 0.110 4.280 4.170 0.001 0.000 0.288 139 I C 1.903 178.034 176.117 0.023 0.000 1.192 139 I CA 1.468 62.773 61.300 0.008 0.000 1.426 139 I CB 0.620 38.641 38.000 0.035 0.000 1.367 139 I HN 0.185 nan 8.210 nan 0.000 0.563 140 G N 5.760 114.571 108.800 0.018 0.000 2.464 140 G HA2 -0.100 3.861 3.960 0.001 0.000 0.217 140 G HA3 -0.100 3.861 3.960 0.001 0.000 0.217 140 G C 0.597 175.518 174.900 0.034 0.000 1.138 140 G CA 0.160 45.276 45.100 0.028 0.000 0.793 140 G HN 0.685 nan 8.290 nan 0.000 0.539 141 E N -0.450 119.772 120.200 0.037 0.000 2.263 141 E HA 0.568 4.919 4.350 0.001 0.000 0.268 141 E C -1.522 175.104 176.600 0.043 0.000 0.884 141 E CA -0.627 55.796 56.400 0.038 0.000 0.766 141 E CB 1.705 31.428 29.700 0.039 0.000 1.196 141 E HN 0.024 nan 8.360 nan 0.000 0.416 142 I N 5.099 125.690 120.570 0.035 0.000 2.478 142 I HA 0.334 4.504 4.170 0.001 0.000 0.287 142 I C -1.022 175.105 176.117 0.016 0.000 1.042 142 I CA -0.858 60.461 61.300 0.031 0.000 1.067 142 I CB 1.544 39.563 38.000 0.031 0.000 1.233 142 I HN 0.453 nan 8.210 nan 0.000 0.431 143 I N 7.218 127.791 120.570 0.006 0.000 2.330 143 I HA 0.331 4.502 4.170 0.001 0.000 0.289 143 I C -0.309 175.783 176.117 -0.041 0.000 1.001 143 I CA -0.092 61.196 61.300 -0.021 0.000 1.193 143 I CB 1.212 39.192 38.000 -0.034 0.000 1.345 143 I HN 0.305 nan 8.210 nan 0.000 0.461 144 L N 7.509 128.712 121.223 -0.034 0.000 2.275 144 L HA 0.572 4.912 4.340 0.001 0.000 0.288 144 L C -0.518 176.318 176.870 -0.058 0.000 1.046 144 L CA -0.305 54.515 54.840 -0.033 0.000 0.805 144 L CB 0.640 42.698 42.059 -0.003 0.000 1.193 144 L HN 0.427 nan 8.230 nan 0.000 0.426 145 I N 3.174 123.696 120.570 -0.080 0.000 2.439 145 I HA 0.504 4.675 4.170 0.001 0.000 0.285 145 I C -0.871 175.200 176.117 -0.075 0.000 1.021 145 I CA -0.262 60.975 61.300 -0.104 0.000 1.091 145 I CB 1.816 39.707 38.000 -0.182 0.000 1.242 145 I HN 0.585 nan 8.210 nan 0.000 0.439 146 D N 3.882 124.249 120.400 -0.054 0.000 2.728 146 D HA 0.130 4.771 4.640 0.001 0.000 0.249 146 D C -1.096 175.188 176.300 -0.028 0.000 1.225 146 D CA -0.387 53.596 54.000 -0.029 0.000 0.748 146 D CB 2.485 43.287 40.800 0.004 0.000 1.326 146 D HN 0.600 nan 8.370 nan 0.000 0.426 147 N N 0.861 119.551 118.700 -0.016 0.000 2.160 147 N HA 0.024 4.765 4.740 0.001 0.000 0.226 147 N C -0.788 174.716 175.510 -0.010 0.000 1.256 147 N CA -0.239 52.800 53.050 -0.017 0.000 0.890 147 N CB 0.808 39.284 38.487 -0.018 0.000 1.116 147 N HN 0.276 nan 8.380 nan 0.000 0.517 148 D N 0.638 121.037 120.400 -0.000 0.000 2.294 148 D HA 0.223 4.864 4.640 0.001 0.000 0.250 148 D C -0.540 175.745 176.300 -0.026 0.000 1.058 148 D CA 0.260 54.261 54.000 0.001 0.000 0.950 148 D CB 1.317 42.133 40.800 0.027 0.000 1.158 148 D HN -0.015 nan 8.370 nan 0.000 0.453 149 Q N 0.243 120.020 119.800 -0.039 0.000 2.241 149 Q HA 0.555 4.895 4.340 0.001 0.000 0.262 149 Q C -0.528 175.411 176.000 -0.102 0.000 1.014 149 Q CA -0.609 55.145 55.803 -0.081 0.000 0.885 149 Q CB 1.552 30.249 28.738 -0.068 0.000 1.311 149 Q HN 0.426 nan 8.270 nan 0.000 0.461 150 I N 1.331 121.787 120.570 -0.190 0.000 2.529 150 I HA 0.121 4.292 4.170 0.001 0.000 0.284 150 I C 0.267 176.323 176.117 -0.102 0.000 1.082 150 I CA 0.214 61.382 61.300 -0.221 0.000 1.406 150 I CB 0.511 38.225 38.000 -0.476 0.000 1.405 150 I HN 0.399 nan 8.210 nan 0.000 0.548 151 E N 4.147 124.325 120.200 -0.037 0.000 2.299 151 E HA 0.173 4.524 4.350 0.001 0.000 0.265 151 E C 0.288 176.898 176.600 0.016 0.000 0.911 151 E CA -0.741 55.654 56.400 -0.009 0.000 0.789 151 E CB 1.245 30.950 29.700 0.008 0.000 1.246 151 E HN 0.609 nan 8.360 nan 0.000 0.427 152 N N 0.525 119.233 118.700 0.013 0.000 2.205 152 N HA -0.193 4.548 4.740 0.001 0.000 0.186 152 N C 1.414 176.947 175.510 0.039 0.000 1.015 152 N CA 2.150 55.215 53.050 0.025 0.000 0.862 152 N CB -0.873 37.623 38.487 0.015 0.000 0.986 152 N HN 0.538 nan 8.380 nan 0.000 0.429 153 T N -2.124 112.452 114.554 0.037 0.000 2.962 153 T HA -0.020 4.330 4.350 0.001 0.000 0.270 153 T C 1.460 176.197 174.700 0.061 0.000 1.088 153 T CA 1.052 63.176 62.100 0.041 0.000 1.127 153 T CB -0.693 68.195 68.868 0.033 0.000 0.883 153 T HN 0.375 nan 8.240 nan 0.000 0.493 154 N N 1.239 119.991 118.700 0.087 0.000 2.309 154 N HA 0.101 4.842 4.740 0.001 0.000 0.182 154 N C 1.550 177.142 175.510 0.136 0.000 1.018 154 N CA 0.648 53.779 53.050 0.136 0.000 0.876 154 N CB -0.365 38.252 38.487 0.217 0.000 0.972 154 N HN 0.352 nan 8.380 nan 0.000 0.434 155 L N 0.928 122.221 121.223 0.116 0.000 2.456 155 L HA -0.080 4.260 4.340 0.001 0.000 0.224 155 L C 2.371 179.274 176.870 0.054 0.000 1.148 155 L CA 0.824 55.724 54.840 0.101 0.000 0.825 155 L CB -0.932 41.178 42.059 0.084 0.000 0.937 155 L HN 0.389 nan 8.230 nan 0.000 0.450 156 T N -2.083 112.496 114.554 0.041 0.000 2.962 156 T HA -0.147 4.204 4.350 0.001 0.000 0.270 156 T C 1.728 176.424 174.700 -0.007 0.000 1.088 156 T CA 1.040 63.149 62.100 0.015 0.000 1.127 156 T CB -0.042 68.835 68.868 0.015 0.000 0.883 156 T HN 0.576 nan 8.240 nan 0.000 0.493 157 R N -0.223 120.282 120.500 0.008 0.000 2.676 157 R HA 0.175 4.516 4.340 0.001 0.000 0.241 157 R C 0.206 176.534 176.300 0.047 0.000 0.964 157 R CA -0.308 55.796 56.100 0.008 0.000 1.054 157 R CB 0.111 30.386 30.300 -0.041 0.000 1.603 157 R HN 0.314 nan 8.270 nan 0.000 0.577 158 Q N 2.512 122.304 119.800 -0.013 0.000 2.664 158 Q HA 0.147 4.488 4.340 0.001 0.000 0.223 158 Q C 0.861 176.661 176.000 -0.335 0.000 1.298 158 Q CA -0.168 55.517 55.803 -0.198 0.000 0.965 158 Q CB 1.804 30.453 28.738 -0.147 0.000 1.510 158 Q HN 0.045 nan 8.270 nan 0.000 0.567 159 V N 3.325 123.060 119.914 -0.298 0.000 2.720 159 V HA -0.209 3.912 4.120 0.001 0.000 0.256 159 V C 1.421 177.356 176.094 -0.266 0.000 1.082 159 V CA 1.611 63.757 62.300 -0.256 0.000 1.101 159 V CB -0.046 31.554 31.823 -0.370 0.000 0.693 159 V HN 0.738 nan 8.190 nan 0.000 0.479 160 L N -0.880 120.098 121.223 -0.409 0.000 2.418 160 L HA 0.125 4.465 4.340 0.001 0.000 0.218 160 L C 0.429 177.291 176.870 -0.012 0.000 1.125 160 L CA 0.054 54.745 54.840 -0.248 0.000 0.835 160 L CB -0.309 41.585 42.059 -0.275 0.000 0.953 160 L HN 0.212 nan 8.230 nan 0.000 0.454 161 F N -0.366 119.566 119.950 -0.030 0.000 2.385 161 F HA 0.352 4.879 4.527 0.001 0.000 0.336 161 F C 0.787 176.578 175.800 -0.015 0.000 1.100 161 F CA -1.053 56.936 58.000 -0.018 0.000 1.116 161 F CB 0.859 39.853 39.000 -0.009 0.000 1.166 161 F HN -0.248 nan 8.300 nan 0.000 0.511 162 S N 1.107 116.917 115.700 0.183 0.000 2.747 162 S HA 0.254 4.724 4.470 0.001 0.000 0.300 162 S C 1.145 175.783 174.600 0.064 0.000 1.121 162 S CA -0.716 57.538 58.200 0.091 0.000 0.995 162 S CB 1.450 64.684 63.200 0.056 0.000 1.113 162 S HN 0.663 nan 8.310 nan 0.000 0.547 163 E N 1.221 121.444 120.200 0.039 0.000 2.118 163 E HA -0.181 4.169 4.350 0.001 0.000 0.195 163 E C 1.635 178.238 176.600 0.005 0.000 0.992 163 E CA 1.559 57.971 56.400 0.021 0.000 0.804 163 E CB -0.269 29.441 29.700 0.016 0.000 0.741 163 E HN 0.844 nan 8.360 nan 0.000 0.458 164 D N 0.689 121.092 120.400 0.004 0.000 2.363 164 D HA -0.085 4.556 4.640 0.001 0.000 0.226 164 D C 1.103 177.389 176.300 -0.023 0.000 1.020 164 D CA 0.783 54.778 54.000 -0.008 0.000 0.892 164 D CB -0.238 40.560 40.800 -0.003 0.000 0.900 164 D HN 0.056 nan 8.370 nan 0.000 0.531 165 D N -0.526 119.854 120.400 -0.032 0.000 2.366 165 D HA 0.082 4.723 4.640 0.001 0.000 0.205 165 D C 1.271 177.492 176.300 -0.131 0.000 1.022 165 D CA -0.052 53.897 54.000 -0.086 0.000 0.868 165 D CB 0.313 41.051 40.800 -0.104 0.000 0.953 165 D HN 0.369 nan 8.370 nan 0.000 0.514 166 V N 0.740 120.600 119.914 -0.090 0.000 2.681 166 V HA 0.181 4.302 4.120 0.001 0.000 0.306 166 V C 1.540 177.582 176.094 -0.086 0.000 1.077 166 V CA 1.785 64.033 62.300 -0.087 0.000 1.224 166 V CB 0.346 32.143 31.823 -0.043 0.000 0.879 166 V HN 0.603 nan 8.190 nan 0.000 0.494 167 G N 4.522 113.266 108.800 -0.094 0.000 2.268 167 G HA2 -0.246 3.715 3.960 0.001 0.000 0.240 167 G HA3 -0.246 3.715 3.960 0.001 0.000 0.240 167 G C 0.344 175.188 174.900 -0.093 0.000 1.010 167 G CA 0.440 45.494 45.100 -0.077 0.000 0.618 167 G HN 0.793 nan 8.290 nan 0.000 0.516 168 K N 0.931 121.254 120.400 -0.129 0.000 2.126 168 K HA 0.365 4.686 4.320 0.001 0.000 0.257 168 K C 0.125 176.628 176.600 -0.162 0.000 1.007 168 K CA -0.742 55.465 56.287 -0.132 0.000 0.928 168 K CB 0.309 32.724 32.500 -0.142 0.000 1.013 168 K HN 0.156 nan 8.250 nan 0.000 0.473 169 N N 2.153 120.782 118.700 -0.119 0.000 2.492 169 N HA -0.030 4.710 4.740 0.001 0.000 0.262 169 N C 0.649 176.075 175.510 -0.140 0.000 1.202 169 N CA 0.329 53.317 53.050 -0.104 0.000 0.926 169 N CB 0.826 39.277 38.487 -0.060 0.000 1.078 169 N HN 0.433 nan 8.380 nan 0.000 0.454 170 K N 0.516 120.844 120.400 -0.120 0.000 2.097 170 K HA -0.141 4.180 4.320 0.001 0.000 0.206 170 K C 1.849 178.500 176.600 0.085 0.000 1.049 170 K CA 1.668 57.915 56.287 -0.066 0.000 0.933 170 K CB -0.116 32.445 32.500 0.101 0.000 0.717 170 K HN 0.697 nan 8.250 nan 0.000 0.442 171 T N -0.759 113.820 114.554 0.040 0.000 2.777 171 T HA -0.175 4.176 4.350 0.001 0.000 0.266 171 T C 1.893 176.615 174.700 0.036 0.000 1.040 171 T CA 1.187 63.313 62.100 0.044 0.000 1.141 171 T CB -0.156 68.717 68.868 0.008 0.000 0.868 171 T HN 0.287 nan 8.240 nan 0.000 0.444 172 E N 0.705 120.909 120.200 0.006 0.000 2.085 172 E HA -0.136 4.215 4.350 0.001 0.000 0.194 172 E C 2.149 178.763 176.600 0.022 0.000 0.994 172 E CA 1.502 57.902 56.400 0.000 0.000 0.801 172 E CB -0.126 29.559 29.700 -0.025 0.000 0.743 172 E HN 0.495 nan 8.360 nan 0.000 0.453 173 V N 1.159 121.093 119.914 0.033 0.000 2.488 173 V HA -0.176 3.944 4.120 0.001 0.000 0.246 173 V C 2.393 178.604 176.094 0.195 0.000 1.046 173 V CA 1.060 63.415 62.300 0.092 0.000 1.053 173 V CB -0.311 31.524 31.823 0.020 0.000 0.679 173 V HN 0.292 nan 8.190 nan 0.000 0.458 174 I N 0.236 120.956 120.570 0.250 0.000 2.142 174 I HA -0.291 3.880 4.170 0.001 0.000 0.240 174 I C 2.621 178.783 176.117 0.075 0.000 1.078 174 I CA 1.945 63.339 61.300 0.158 0.000 1.343 174 I CB -0.470 37.609 38.000 0.132 0.000 1.046 174 I HN 0.281 nan 8.210 nan 0.000 0.405 175 K N 1.612 122.048 120.400 0.060 0.000 2.059 175 K HA -0.284 4.037 4.320 0.001 0.000 0.212 175 K C 2.300 178.918 176.600 0.031 0.000 1.050 175 K CA 2.468 58.776 56.287 0.035 0.000 0.927 175 K CB -0.151 32.363 32.500 0.025 0.000 0.714 175 K HN 0.347 nan 8.250 nan 0.000 0.447 176 R N 0.020 120.541 120.500 0.035 0.000 2.090 176 R HA -0.040 4.301 4.340 0.001 0.000 0.228 176 R C 1.776 178.092 176.300 0.026 0.000 1.110 176 R CA 1.409 57.525 56.100 0.027 0.000 0.973 176 R CB -0.220 30.094 30.300 0.024 0.000 0.869 176 R HN 0.144 nan 8.270 nan 0.000 0.440 177 E N 1.205 121.426 120.200 0.035 0.000 2.152 177 E HA -0.057 4.294 4.350 0.001 0.000 0.192 177 E C 2.115 178.718 176.600 0.004 0.000 0.983 177 E CA 0.852 57.264 56.400 0.020 0.000 0.818 177 E CB -0.065 29.650 29.700 0.024 0.000 0.758 177 E HN 0.440 nan 8.360 nan 0.000 0.467 178 L N 0.194 121.422 121.223 0.009 0.000 2.056 178 L HA -0.110 4.231 4.340 0.001 0.000 0.207 178 L C 2.469 179.347 176.870 0.014 0.000 1.078 178 L CA 0.814 55.658 54.840 0.008 0.000 0.749 178 L CB -0.392 41.675 42.059 0.013 0.000 0.901 178 L HN 0.108 nan 8.230 nan 0.000 0.433 179 L N -0.530 120.702 121.223 0.015 0.000 2.217 179 L HA -0.140 4.201 4.340 0.001 0.000 0.211 179 L C 2.456 179.331 176.870 0.009 0.000 1.107 179 L CA 0.905 55.754 54.840 0.015 0.000 0.783 179 L CB -0.375 41.693 42.059 0.014 0.000 0.919 179 L HN 0.190 nan 8.230 nan 0.000 0.442 180 K N -0.068 120.336 120.400 0.006 0.000 2.211 180 K HA -0.125 4.196 4.320 0.001 0.000 0.203 180 K C 2.159 178.757 176.600 -0.005 0.000 1.050 180 K CA 1.080 57.367 56.287 0.000 0.000 0.945 180 K CB 0.072 32.573 32.500 0.001 0.000 0.732 180 K HN 0.249 nan 8.250 nan 0.000 0.451 181 R N -0.488 120.011 120.500 -0.003 0.000 2.146 181 R HA 0.076 4.417 4.340 0.001 0.000 0.206 181 R C 0.245 176.545 176.300 0.001 0.000 1.049 181 R CA 0.322 56.418 56.100 -0.006 0.000 1.029 181 R CB 0.428 30.723 30.300 -0.008 0.000 0.949 181 R HN -0.048 nan 8.270 nan 0.000 0.471 182 N N -0.185 118.524 118.700 0.015 0.000 2.607 182 N HA 0.008 4.749 4.740 0.001 0.000 0.271 182 N C -0.373 175.154 175.510 0.030 0.000 1.142 182 N CA -0.120 52.947 53.050 0.029 0.000 0.810 182 N CB 1.545 40.074 38.487 0.070 0.000 1.306 182 N HN -0.010 nan 8.380 nan 0.000 0.536 183 S N 1.385 117.096 115.700 0.017 0.000 2.607 183 S HA 0.034 4.504 4.470 0.001 0.000 0.224 183 S C 0.917 175.533 174.600 0.026 0.000 0.969 183 S CA 0.453 58.663 58.200 0.017 0.000 0.927 183 S CB 0.002 63.206 63.200 0.007 0.000 0.772 183 S HN 0.587 nan 8.310 nan 0.000 0.533 184 E N 0.820 121.044 120.200 0.040 0.000 2.442 184 E HA 0.223 4.574 4.350 0.001 0.000 0.195 184 E C 0.812 177.448 176.600 0.060 0.000 1.030 184 E CA 0.219 56.651 56.400 0.054 0.000 0.869 184 E CB 0.044 29.790 29.700 0.078 0.000 0.857 184 E HN 0.844 nan 8.360 nan 0.000 0.505 185 I N -3.062 117.543 120.570 0.059 0.000 3.062 185 I HA 0.428 4.599 4.170 0.001 0.000 0.316 185 I C -0.081 176.058 176.117 0.038 0.000 1.041 185 I CA -0.993 60.339 61.300 0.053 0.000 1.069 185 I CB 1.883 39.919 38.000 0.061 0.000 1.300 185 I HN -0.321 nan 8.210 nan 0.000 0.518 186 S N 2.152 117.873 115.700 0.034 0.000 2.456 186 S HA 0.695 5.166 4.470 0.001 0.000 0.316 186 S C -0.858 173.758 174.600 0.025 0.000 1.089 186 S CA -0.488 57.728 58.200 0.027 0.000 1.101 186 S CB 0.937 64.152 63.200 0.026 0.000 0.995 186 S HN 0.490 nan 8.310 nan 0.000 0.468 187 V N 4.546 124.472 119.914 0.021 0.000 2.540 187 V HA 0.637 4.758 4.120 0.001 0.000 0.302 187 V C -0.209 175.891 176.094 0.011 0.000 1.035 187 V CA -0.620 61.691 62.300 0.017 0.000 0.873 187 V CB 1.873 33.708 31.823 0.019 0.000 0.992 187 V HN 0.904 nan 8.190 nan 0.000 0.428 188 S N 3.238 118.942 115.700 0.005 0.000 2.600 188 S HA 0.735 5.206 4.470 0.001 0.000 0.300 188 S C -0.940 173.653 174.600 -0.012 0.000 1.087 188 S CA -0.951 57.247 58.200 -0.003 0.000 0.965 188 S CB 2.089 65.287 63.200 -0.005 0.000 1.089 188 S HN 0.810 nan 8.310 nan 0.000 0.496 189 E N 0.863 121.053 120.200 -0.017 0.000 2.266 189 E HA 0.587 4.938 4.350 0.001 0.000 0.268 189 E C -1.254 175.322 176.600 -0.039 0.000 0.879 189 E CA -0.562 55.822 56.400 -0.026 0.000 0.762 189 E CB 1.956 31.646 29.700 -0.017 0.000 1.199 189 E HN 0.408 nan 8.360 nan 0.000 0.422 190 I N 1.689 122.225 120.570 -0.056 0.000 2.410 190 I HA 0.379 4.550 4.170 0.001 0.000 0.286 190 I C -0.356 175.722 176.117 -0.066 0.000 1.009 190 I CA -1.052 60.206 61.300 -0.069 0.000 1.111 190 I CB 1.818 39.759 38.000 -0.098 0.000 1.262 190 I HN 0.577 nan 8.210 nan 0.000 0.443 191 A N 7.611 130.398 122.820 -0.056 0.000 2.544 191 A HA 0.555 4.875 4.320 0.001 0.000 0.301 191 A C -0.720 176.827 177.584 -0.062 0.000 1.368 191 A CA 0.100 52.106 52.037 -0.051 0.000 1.045 191 A CB -0.181 18.794 19.000 -0.041 0.000 1.129 191 A HN 0.565 nan 8.150 nan 0.000 0.540 192 L N 2.431 123.613 121.223 -0.069 0.000 2.482 192 L HA 0.579 4.920 4.340 0.001 0.000 0.263 192 L C -1.085 175.745 176.870 -0.068 0.000 0.957 192 L CA -0.356 54.435 54.840 -0.082 0.000 0.836 192 L CB 2.306 44.292 42.059 -0.121 0.000 1.324 192 L HN 0.573 nan 8.230 nan 0.000 0.406 193 N N 3.739 122.408 118.700 -0.052 0.000 2.372 193 N HA 0.549 5.289 4.740 0.001 0.000 0.285 193 N C -1.086 174.409 175.510 -0.025 0.000 1.008 193 N CA -0.587 52.447 53.050 -0.027 0.000 0.880 193 N CB 1.355 39.842 38.487 -0.000 0.000 1.239 193 N HN 0.503 nan 8.380 nan 0.000 0.484 194 I N 3.394 123.958 120.570 -0.010 0.000 2.372 194 I HA 0.051 4.221 4.170 0.001 0.000 0.298 194 I C 0.720 176.914 176.117 0.128 0.000 1.137 194 I CA 0.138 61.453 61.300 0.026 0.000 1.314 194 I CB -0.362 37.666 38.000 0.047 0.000 1.444 194 I HN 0.586 nan 8.210 nan 0.000 0.541 195 N N 4.587 123.325 118.700 0.063 0.000 2.368 195 N HA -0.028 4.713 4.740 0.001 0.000 0.176 195 N C 0.270 175.809 175.510 0.048 0.000 1.021 195 N CA 0.518 53.624 53.050 0.092 0.000 0.888 195 N CB 0.514 39.018 38.487 0.028 0.000 0.995 195 N HN 0.730 nan 8.380 nan 0.000 0.437 196 D N -2.917 117.377 120.400 -0.177 0.000 2.664 196 D HA 0.058 4.699 4.640 0.001 0.000 0.292 196 D C 0.636 176.507 176.300 -0.715 0.000 1.214 196 D CA -0.838 52.775 54.000 -0.644 0.000 0.932 196 D CB 0.480 41.062 40.800 -0.364 0.000 1.420 196 D HN -0.150 nan 8.370 nan 0.000 0.471 197 Y N 0.101 119.755 120.300 -1.077 0.000 2.151 197 Y HA -0.232 4.319 4.550 0.001 0.000 0.284 197 Y C 2.402 178.153 175.900 -0.247 0.000 1.166 197 Y CA 3.122 60.837 58.100 -0.642 0.000 1.163 197 Y CB -0.485 37.639 38.460 -0.560 0.000 0.974 197 Y HN 0.603 nan 8.280 nan 0.000 0.511 198 T N -2.928 111.561 114.554 -0.109 0.000 2.915 198 T HA -0.161 4.189 4.350 0.001 0.000 0.269 198 T C 1.462 176.183 174.700 0.035 0.000 1.071 198 T CA 1.317 63.419 62.100 0.004 0.000 1.132 198 T CB -0.464 68.438 68.868 0.055 0.000 0.878 198 T HN 0.336 nan 8.240 nan 0.000 0.479 199 D N 1.317 121.648 120.400 -0.114 0.000 2.309 199 D HA 0.029 4.670 4.640 0.001 0.000 0.212 199 D C 1.898 178.038 176.300 -0.266 0.000 0.968 199 D CA 0.494 54.397 54.000 -0.161 0.000 0.882 199 D CB -0.192 40.522 40.800 -0.144 0.000 0.918 199 D HN 0.425 nan 8.370 nan 0.000 0.503 200 L N 0.960 121.963 121.223 -0.368 0.000 2.217 200 L HA -0.128 4.213 4.340 0.001 0.000 0.211 200 L C 2.352 178.869 176.870 -0.589 0.000 1.107 200 L CA 0.767 55.242 54.840 -0.608 0.000 0.783 200 L CB -0.525 40.953 42.059 -0.969 0.000 0.919 200 L HN 0.238 nan 8.230 nan 0.000 0.442 201 H N 0.070 118.916 119.070 -0.374 0.000 2.561 201 H HA -0.073 4.484 4.556 0.001 0.000 0.278 201 H C 1.348 176.669 175.328 -0.012 0.000 1.014 201 H CA 0.678 56.718 56.048 -0.013 0.000 1.211 201 H CB -0.155 29.687 29.762 0.134 0.000 1.365 201 H HN 0.352 nan 8.280 nan 0.000 0.594 202 K N 0.851 120.972 120.400 -0.465 0.000 2.418 202 K HA 0.130 4.451 4.320 0.001 0.000 0.195 202 K C 0.277 176.742 176.600 -0.224 0.000 1.035 202 K CA 0.128 56.206 56.287 -0.349 0.000 1.003 202 K CB 0.762 33.054 32.500 -0.348 0.000 0.793 202 K HN 0.044 nan 8.250 nan 0.000 0.494 203 V N 4.848 124.616 119.914 -0.245 0.000 2.455 203 V HA 0.104 4.225 4.120 0.001 0.000 0.273 203 V C -1.892 174.208 176.094 0.010 0.000 1.045 203 V CA -1.779 60.339 62.300 -0.303 0.000 0.976 203 V CB 0.509 31.844 31.823 -0.815 0.000 0.993 203 V HN 0.115 nan 8.190 nan 0.000 0.475 204 P HA 0.172 nan 4.420 nan 0.000 0.274 204 P C -0.262 177.274 177.300 0.393 0.000 1.246 204 P CA -0.516 62.686 63.100 0.169 0.000 0.795 204 P CB 0.929 32.677 31.700 0.080 0.000 1.006 205 E N 0.064 120.462 120.200 0.331 0.000 2.384 205 E HA 0.399 4.749 4.350 0.001 0.000 0.266 205 E C -0.676 176.100 176.600 0.294 0.000 1.012 205 E CA -0.301 56.293 56.400 0.323 0.000 0.901 205 E CB 0.302 30.114 29.700 0.186 0.000 0.967 205 E HN 0.551 nan 8.360 nan 0.000 0.435 206 A N 3.664 126.673 122.820 0.315 0.000 2.567 206 A HA 0.252 4.573 4.320 0.001 0.000 0.289 206 A C -0.164 177.539 177.584 0.198 0.000 1.177 206 A CA -0.497 51.694 52.037 0.257 0.000 0.694 206 A CB 1.009 20.210 19.000 0.336 0.000 1.292 206 A HN 0.716 nan 8.150 nan 0.000 0.425 207 D N -0.577 119.932 120.400 0.183 0.000 2.144 207 D HA 0.084 4.724 4.640 0.001 0.000 0.199 207 D C 0.358 176.815 176.300 0.261 0.000 0.984 207 D CA 2.123 56.242 54.000 0.198 0.000 0.834 207 D CB 0.243 41.143 40.800 0.167 0.000 0.955 207 D HN 0.416 nan 8.370 nan 0.000 0.465 208 I N -1.138 119.583 120.570 0.253 0.000 2.785 208 I HA 0.193 4.364 4.170 0.001 0.000 0.293 208 I C -1.705 174.644 176.117 0.387 0.000 1.446 208 I CA -0.915 60.516 61.300 0.217 0.000 1.028 208 I CB 1.292 39.370 38.000 0.129 0.000 1.349 208 I HN -0.185 nan 8.210 nan 0.000 0.438 209 W N 6.467 127.837 121.300 0.116 0.000 2.361 209 W HA 0.515 5.176 4.660 0.001 0.000 0.309 209 W C -0.531 176.052 176.519 0.107 0.000 1.122 209 W CA -0.957 56.452 57.345 0.107 0.000 1.208 209 W CB 1.366 30.896 29.460 0.117 0.000 1.246 209 W HN 0.026 nan 8.180 nan 0.000 0.490 210 V N 5.291 125.363 119.914 0.262 0.000 2.348 210 V HA 0.251 4.372 4.120 0.001 0.000 0.270 210 V C -0.087 176.088 176.094 0.135 0.000 1.037 210 V CA -0.841 61.566 62.300 0.178 0.000 0.872 210 V CB 0.707 32.600 31.823 0.118 0.000 1.002 210 V HN 0.209 nan 8.190 nan 0.000 0.464 211 V N 4.967 124.971 119.914 0.150 0.000 2.334 211 V HA 0.362 4.482 4.120 0.001 0.000 0.281 211 V C 0.762 176.874 176.094 0.029 0.000 1.016 211 V CA 0.211 62.555 62.300 0.073 0.000 0.832 211 V CB 1.348 33.213 31.823 0.069 0.000 0.999 211 V HN 0.997 nan 8.190 nan 0.000 0.439 212 S N 2.662 118.357 115.700 -0.008 0.000 2.666 212 S HA 0.371 4.842 4.470 0.001 0.000 0.239 212 S C 0.856 175.405 174.600 -0.085 0.000 1.031 212 S CA 0.332 58.513 58.200 -0.032 0.000 1.015 212 S CB 0.527 63.728 63.200 0.002 0.000 0.981 212 S HN 0.928 nan 8.310 nan 0.000 0.547 213 A N 2.775 125.543 122.820 -0.088 0.000 2.511 213 A HA 0.411 4.732 4.320 0.001 0.000 0.242 213 A C 0.532 178.014 177.584 -0.170 0.000 1.069 213 A CA 0.307 52.278 52.037 -0.111 0.000 0.763 213 A CB 0.011 18.958 19.000 -0.087 0.000 1.001 213 A HN 0.534 nan 8.150 nan 0.000 0.498 214 D N 0.195 120.448 120.400 -0.245 0.000 2.571 214 D HA 0.176 4.817 4.640 0.001 0.000 0.239 214 D C -0.444 175.617 176.300 -0.400 0.000 1.267 214 D CA 0.051 53.847 54.000 -0.339 0.000 0.823 214 D CB 0.002 40.551 40.800 -0.417 0.000 1.056 214 D HN 0.423 nan 8.370 nan 0.000 0.494 215 H N 0.726 119.757 119.070 -0.065 0.000 2.877 215 H HA 0.421 4.978 4.556 0.001 0.000 0.347 215 H C -2.441 172.831 175.328 -0.094 0.000 1.042 215 H CA -1.230 54.793 56.048 -0.042 0.000 1.276 215 H CB 2.233 32.001 29.762 0.010 0.000 1.681 215 H HN 0.007 nan 8.280 nan 0.000 0.521 216 P HA 0.092 nan 4.420 nan 0.000 0.306 216 P C 1.264 178.469 177.300 -0.157 0.000 1.309 216 P CA -0.645 62.461 63.100 0.010 0.000 0.759 216 P CB 0.729 32.428 31.700 -0.002 0.000 1.314 217 F N 0.219 120.094 119.950 -0.125 0.000 2.154 217 F HA -0.165 4.362 4.527 0.001 0.000 0.301 217 F C 1.072 176.716 175.800 -0.259 0.000 1.087 217 F CA 1.646 59.555 58.000 -0.152 0.000 1.274 217 F CB -1.985 36.955 39.000 -0.101 0.000 1.009 217 F HN 0.145 nan 8.300 nan 0.000 0.485 218 N N 1.119 118.969 118.700 -1.418 0.000 2.279 218 N HA 0.013 4.753 4.740 0.001 0.000 0.226 218 N C 1.101 175.718 175.510 -1.488 0.000 1.126 218 N CA 0.169 52.453 53.050 -1.278 0.000 0.846 218 N CB -0.335 37.331 38.487 -1.368 0.000 1.050 218 N HN 0.468 nan 8.380 nan 0.000 0.502 219 L N 0.286 120.809 121.223 -1.165 0.000 2.012 219 L HA -0.013 4.327 4.340 0.001 0.000 0.210 219 L C 1.939 178.478 176.870 -0.551 0.000 1.073 219 L CA 1.270 55.570 54.840 -0.901 0.000 0.748 219 L CB -0.591 41.196 42.059 -0.453 0.000 0.891 219 L HN 0.202 nan 8.230 nan 0.000 0.431 220 I N 0.203 120.467 120.570 -0.511 0.000 2.264 220 I HA -0.303 3.868 4.170 0.001 0.000 0.248 220 I C 1.967 177.793 176.117 -0.486 0.000 1.111 220 I CA 1.686 62.670 61.300 -0.527 0.000 1.382 220 I CB -0.710 36.884 38.000 -0.676 0.000 1.060 220 I HN 0.441 nan 8.210 nan 0.000 0.418 221 N N -0.533 117.925 118.700 -0.404 0.000 2.166 221 N HA -0.205 4.536 4.740 0.001 0.000 0.186 221 N C 1.381 176.921 175.510 0.048 0.000 1.019 221 N CA 1.609 54.561 53.050 -0.163 0.000 0.856 221 N CB -0.333 38.067 38.487 -0.146 0.000 0.993 221 N HN 0.401 nan 8.380 nan 0.000 0.426 222 W N 0.746 122.016 121.300 -0.050 0.000 2.407 222 W HA 0.101 4.762 4.660 0.001 0.000 0.305 222 W C 2.106 178.659 176.519 0.057 0.000 1.196 222 W CA -0.016 57.394 57.345 0.109 0.000 1.311 222 W CB -1.257 28.254 29.460 0.085 0.000 1.135 222 W HN -0.119 nan 8.180 nan 0.000 0.514 223 V N 1.292 121.267 119.914 0.103 0.000 2.252 223 V HA -0.376 3.745 4.120 0.001 0.000 0.249 223 V C 2.166 178.131 176.094 -0.214 0.000 1.056 223 V CA 2.510 64.773 62.300 -0.062 0.000 1.022 223 V CB -1.254 30.421 31.823 -0.246 0.000 0.641 223 V HN 0.190 nan 8.190 nan 0.000 0.445 224 N N 0.205 118.710 118.700 -0.324 0.000 2.043 224 N HA -0.249 4.492 4.740 0.001 0.000 0.193 224 N C 1.921 177.392 175.510 -0.064 0.000 1.037 224 N CA 2.091 55.001 53.050 -0.234 0.000 0.851 224 N CB -0.300 38.147 38.487 -0.066 0.000 1.027 224 N HN 0.430 nan 8.380 nan 0.000 0.422 225 K N -0.989 119.458 120.400 0.079 0.000 2.032 225 K HA -0.253 4.067 4.320 0.001 0.000 0.209 225 K C 2.097 178.817 176.600 0.201 0.000 1.048 225 K CA 1.500 57.875 56.287 0.146 0.000 0.927 225 K CB -0.468 32.164 32.500 0.219 0.000 0.712 225 K HN 0.347 nan 8.250 nan 0.000 0.441 226 Y N 1.033 121.450 120.300 0.195 0.000 2.128 226 Y HA -0.321 4.229 4.550 0.001 0.000 0.284 226 Y C 2.339 178.208 175.900 -0.053 0.000 1.154 226 Y CA 1.917 60.063 58.100 0.077 0.000 1.149 226 Y CB -0.484 37.925 38.460 -0.086 0.000 0.976 226 Y HN 0.182 nan 8.280 nan 0.000 0.505 227 C N -1.128 118.142 119.300 -0.050 0.000 2.435 227 C HA -0.097 4.364 4.460 0.001 0.000 0.279 227 C C 2.759 177.696 174.990 -0.089 0.000 1.321 227 C CA 0.852 59.778 59.018 -0.154 0.000 1.752 227 C CB -1.134 26.569 27.740 -0.063 0.000 1.959 227 C HN 0.498 nan 8.230 nan 0.000 0.500 228 V N 1.043 120.874 119.914 -0.138 0.000 2.295 228 V HA -0.223 3.898 4.120 0.001 0.000 0.246 228 V C 2.513 178.590 176.094 -0.027 0.000 1.049 228 V CA 1.901 64.167 62.300 -0.055 0.000 1.024 228 V CB -0.630 31.137 31.823 -0.094 0.000 0.648 228 V HN 0.506 nan 8.190 nan 0.000 0.447 229 R N 0.308 120.752 120.500 -0.093 0.000 2.115 229 R HA 0.015 4.356 4.340 0.001 0.000 0.230 229 R C 2.127 178.321 176.300 -0.177 0.000 1.111 229 R CA 1.277 57.308 56.100 -0.114 0.000 0.976 229 R CB -0.419 29.817 30.300 -0.107 0.000 0.870 229 R HN 0.516 nan 8.270 nan 0.000 0.445 230 A N 0.566 123.205 122.820 -0.301 0.000 2.251 230 A HA 0.029 4.350 4.320 0.001 0.000 0.209 230 A C 0.140 177.639 177.584 -0.141 0.000 1.187 230 A CA 0.007 51.863 52.037 -0.301 0.000 0.823 230 A CB -0.378 18.295 19.000 -0.546 0.000 0.846 230 A HN 0.517 nan 8.150 nan 0.000 0.486 231 N N -0.994 117.665 118.700 -0.069 0.000 2.727 231 N HA -0.204 4.537 4.740 0.001 0.000 0.249 231 N C -0.221 175.277 175.510 -0.020 0.000 1.048 231 N CA 0.625 53.672 53.050 -0.005 0.000 0.714 231 N CB -0.659 37.819 38.487 -0.014 0.000 0.959 231 N HN 0.615 nan 8.380 nan 0.000 0.544 232 Q N 0.718 120.489 119.800 -0.048 0.000 2.372 232 Q HA 0.412 4.752 4.340 0.001 0.000 0.259 232 Q C -2.679 173.300 176.000 -0.035 0.000 0.993 232 Q CA -2.030 53.682 55.803 -0.151 0.000 0.854 232 Q CB 1.301 29.755 28.738 -0.474 0.000 1.231 232 Q HN -0.002 nan 8.270 nan 0.000 0.462 233 P HA 0.057 nan 4.420 nan 0.000 0.266 233 P C -1.549 175.736 177.300 -0.024 0.000 1.195 233 P CA 0.331 63.364 63.100 -0.112 0.000 0.768 233 P CB 0.106 31.672 31.700 -0.223 0.000 0.838 234 Y N 1.371 121.642 120.300 -0.049 0.000 2.588 234 Y HA 0.784 5.335 4.550 0.001 0.000 0.343 234 Y C -1.632 174.274 175.900 0.010 0.000 1.065 234 Y CA -1.686 56.428 58.100 0.023 0.000 1.038 234 Y CB 1.225 39.730 38.460 0.076 0.000 1.297 234 Y HN 0.253 nan 8.280 nan 0.000 0.467 235 I N 2.918 123.608 120.570 0.200 0.000 2.498 235 I HA 0.376 4.547 4.170 0.001 0.000 0.290 235 I C -1.316 174.964 176.117 0.271 0.000 1.032 235 I CA -0.697 60.681 61.300 0.129 0.000 1.073 235 I CB 1.406 39.443 38.000 0.061 0.000 1.251 235 I HN 0.938 nan 8.210 nan 0.000 0.426 236 N N 5.548 124.407 118.700 0.264 0.000 2.518 236 N HA 0.726 5.467 4.740 0.001 0.000 0.283 236 N C -1.150 174.459 175.510 0.164 0.000 1.119 236 N CA -0.191 52.975 53.050 0.193 0.000 0.983 236 N CB 1.394 39.980 38.487 0.166 0.000 1.139 236 N HN 0.703 nan 8.380 nan 0.000 0.465 237 A N 1.471 124.366 122.820 0.125 0.000 2.594 237 A HA 0.779 5.100 4.320 0.001 0.000 0.295 237 A C -0.278 177.347 177.584 0.069 0.000 1.071 237 A CA -0.020 52.105 52.037 0.146 0.000 0.685 237 A CB 1.600 20.702 19.000 0.170 0.000 1.285 237 A HN 0.881 nan 8.150 nan 0.000 0.405 238 G N -0.523 108.325 108.800 0.081 0.000 2.512 238 G HA2 0.623 4.584 3.960 0.001 0.000 0.181 238 G HA3 0.623 4.584 3.960 0.001 0.000 0.181 238 G C -1.437 173.515 174.900 0.087 0.000 1.173 238 G CA 0.526 45.605 45.100 -0.035 0.000 0.988 238 G HN 2.204 nan 8.290 nan 0.000 0.485 239 Y N -2.023 118.301 120.300 0.039 0.000 2.604 239 Y HA 0.685 5.235 4.550 0.001 0.000 0.331 239 Y C -0.904 175.011 175.900 0.026 0.000 1.158 239 Y CA -1.533 56.583 58.100 0.027 0.000 1.056 239 Y CB 1.490 39.965 38.460 0.025 0.000 1.330 239 Y HN 0.511 nan 8.280 nan 0.000 0.457 240 V N 4.243 124.240 119.914 0.138 0.000 2.294 240 V HA 0.283 4.403 4.120 0.001 0.000 0.272 240 V C 0.042 176.226 176.094 0.150 0.000 1.027 240 V CA -0.532 61.829 62.300 0.102 0.000 0.823 240 V CB -0.206 31.610 31.823 -0.012 0.000 1.030 240 V HN 0.943 nan 8.190 nan 0.000 0.457 241 N N 4.685 123.558 118.700 0.287 0.000 1.276 241 N HA -0.313 4.427 4.740 0.001 0.000 0.137 241 N C 1.004 176.573 175.510 0.099 0.000 0.642 241 N CA 2.423 55.589 53.050 0.194 0.000 0.986 241 N CB -0.688 37.870 38.487 0.118 0.000 1.277 241 N HN 1.003 nan 8.380 nan 0.000 0.495 242 D N 0.998 121.399 120.400 0.002 0.000 2.336 242 D HA 0.243 4.883 4.640 0.001 0.000 0.229 242 D C 0.353 176.607 176.300 -0.077 0.000 1.061 242 D CA 0.360 54.342 54.000 -0.031 0.000 0.875 242 D CB -0.224 40.535 40.800 -0.068 0.000 0.904 242 D HN 0.502 nan 8.370 nan 0.000 0.525 243 I N 0.880 121.375 120.570 -0.124 0.000 2.378 243 I HA 0.428 4.599 4.170 0.001 0.000 0.291 243 I C -0.085 176.034 176.117 0.003 0.000 0.992 243 I CA -1.389 59.781 61.300 -0.217 0.000 1.154 243 I CB 1.763 39.419 38.000 -0.574 0.000 1.315 243 I HN -0.032 nan 8.210 nan 0.000 0.448 244 A N 6.853 129.715 122.820 0.069 0.000 2.362 244 A HA 0.638 4.959 4.320 0.001 0.000 0.276 244 A C -0.384 177.321 177.584 0.201 0.000 1.153 244 A CA -0.267 51.868 52.037 0.163 0.000 0.813 244 A CB 0.441 19.529 19.000 0.147 0.000 1.081 244 A HN 0.490 nan 8.150 nan 0.000 0.507 245 V N 3.633 123.681 119.914 0.223 0.000 2.540 245 V HA 0.699 4.820 4.120 0.001 0.000 0.302 245 V C -0.720 175.564 176.094 0.317 0.000 1.035 245 V CA -0.360 62.066 62.300 0.210 0.000 0.873 245 V CB 1.092 32.977 31.823 0.104 0.000 0.992 245 V HN 0.895 nan 8.190 nan 0.000 0.428 246 F N 1.404 121.400 119.950 0.077 0.000 2.626 246 F HA 1.016 5.543 4.527 0.001 0.000 0.311 246 F C 0.076 175.919 175.800 0.071 0.000 1.088 246 F CA -0.678 57.364 58.000 0.070 0.000 0.949 246 F CB 1.591 40.626 39.000 0.060 0.000 1.322 246 F HN 1.114 nan 8.300 nan 0.000 0.461 247 G N 1.411 110.221 108.800 0.016 0.000 2.699 247 G HA2 0.136 4.097 3.960 0.001 0.000 0.686 247 G HA3 0.136 4.097 3.960 0.001 0.000 0.686 247 G C -3.398 171.531 174.900 0.048 0.000 1.301 247 G CA -0.772 44.282 45.100 -0.077 0.000 0.816 247 G HN 0.700 nan 8.290 nan 0.000 0.595 248 P HA 0.444 nan 4.420 nan 0.000 0.274 248 P C -0.397 176.856 177.300 -0.077 0.000 1.237 248 P CA -0.562 62.530 63.100 -0.014 0.000 0.793 248 P CB 1.260 32.980 31.700 0.034 0.000 0.977 249 L N 3.635 124.779 121.223 -0.131 0.000 2.259 249 L HA 0.305 4.646 4.340 0.001 0.000 0.288 249 L C -0.971 175.712 176.870 -0.311 0.000 1.051 249 L CA -1.122 53.578 54.840 -0.233 0.000 0.824 249 L CB -1.099 40.843 42.059 -0.195 0.000 1.206 249 L HN 0.258 nan 8.230 nan 0.000 0.429 250 Y N 5.397 125.313 120.300 -0.640 0.000 2.393 250 Y HA 0.524 5.074 4.550 0.001 0.000 0.338 250 Y C -0.765 174.872 175.900 -0.439 0.000 1.029 250 Y CA -0.393 57.356 58.100 -0.585 0.000 1.239 250 Y CB 0.882 38.776 38.460 -0.943 0.000 1.170 250 Y HN 0.360 nan 8.280 nan 0.000 0.515 251 V N 9.541 128.893 119.914 -0.938 0.000 2.376 251 V HA 0.330 4.451 4.120 0.001 0.000 0.287 251 V C -2.285 173.268 176.094 -0.901 0.000 1.015 251 V CA -2.339 59.515 62.300 -0.743 0.000 0.834 251 V CB 1.361 33.005 31.823 -0.299 0.000 1.001 251 V HN 0.740 nan 8.190 nan 0.000 0.428 252 P HA 0.102 nan 4.420 nan 0.000 0.260 252 P C 1.111 178.281 177.300 -0.216 0.000 1.172 252 P CA 1.562 64.404 63.100 -0.430 0.000 0.760 252 P CB 0.447 32.058 31.700 -0.148 0.000 0.773 253 G N 2.648 111.378 108.800 -0.116 0.000 2.168 253 G HA2 -0.341 3.619 3.960 0.001 0.000 0.263 253 G HA3 -0.341 3.619 3.960 0.001 0.000 0.263 253 G C 0.882 175.738 174.900 -0.073 0.000 0.977 253 G CA 0.879 45.943 45.100 -0.060 0.000 0.659 253 G HN 0.629 nan 8.290 nan 0.000 0.533 254 K N -0.500 119.827 120.400 -0.122 0.000 2.485 254 K HA 0.196 4.517 4.320 0.001 0.000 0.200 254 K C 1.357 177.900 176.600 -0.094 0.000 1.352 254 K CA 1.229 57.458 56.287 -0.097 0.000 0.953 254 K CB 0.425 32.866 32.500 -0.098 0.000 1.387 254 K HN 0.551 nan 8.250 nan 0.000 0.512 255 T N -1.683 112.785 114.554 -0.142 0.000 2.937 255 T HA 0.626 4.976 4.350 0.001 0.000 0.283 255 T C 0.638 175.335 174.700 -0.003 0.000 1.012 255 T CA -0.692 61.354 62.100 -0.089 0.000 0.997 255 T CB 1.523 70.311 68.868 -0.133 0.000 1.136 255 T HN 0.156 nan 8.240 nan 0.000 0.551 256 G N -0.875 107.945 108.800 0.034 0.000 2.606 256 G HA2 0.461 4.422 3.960 0.001 0.000 0.252 256 G HA3 0.461 4.422 3.960 0.001 0.000 0.252 256 G C 0.491 175.520 174.900 0.215 0.000 1.206 256 G CA -0.308 44.847 45.100 0.093 0.000 0.861 256 G HN 1.288 nan 8.290 nan 0.000 0.561 257 C N -0.509 118.911 119.300 0.200 0.000 2.354 257 C HA 0.521 4.981 4.460 0.001 0.000 0.381 257 C C 1.576 176.652 174.990 0.144 0.000 1.240 257 C CA -1.051 58.062 59.018 0.159 0.000 2.089 257 C CB 0.364 28.079 27.740 -0.040 0.000 2.234 257 C HN 0.737 nan 8.230 nan 0.000 0.544 258 Y N 0.345 120.677 120.300 0.054 0.000 2.365 258 Y HA -0.105 4.446 4.550 0.002 0.000 0.287 258 Y C 2.340 178.256 175.900 0.027 0.000 1.162 258 Y CA 2.523 60.659 58.100 0.060 0.000 1.260 258 Y CB -0.067 38.453 38.460 0.101 0.000 0.976 258 Y HN 0.897 nan 8.280 nan 0.000 0.548 259 E N -2.267 117.993 120.200 0.100 0.000 2.489 259 E HA 0.059 4.409 4.350 0.001 0.000 0.204 259 E C 1.912 178.516 176.600 0.007 0.000 1.006 259 E CA 0.283 56.711 56.400 0.045 0.000 0.936 259 E CB -0.243 29.508 29.700 0.085 0.000 1.002 259 E HN 0.423 nan 8.360 nan 0.000 0.488 260 C N 0.987 120.291 119.300 0.007 0.000 2.413 260 C HA -0.074 4.386 4.460 0.001 0.000 0.277 260 C C 0.679 175.658 174.990 -0.019 0.000 1.228 260 C CA 0.650 59.670 59.018 0.003 0.000 1.731 260 C CB -0.361 27.386 27.740 0.012 0.000 2.042 260 C HN 0.348 nan 8.230 nan 0.000 0.468 261 Q N 0.544 120.316 119.800 -0.047 0.000 2.322 261 Q HA 0.252 4.593 4.340 0.001 0.000 0.265 261 Q C -0.515 175.437 176.000 -0.081 0.000 0.985 261 Q CA -0.083 55.687 55.803 -0.055 0.000 0.849 261 Q CB 0.737 29.440 28.738 -0.058 0.000 1.274 261 Q HN 0.539 nan 8.270 nan 0.000 0.449 262 K N 2.134 122.502 120.400 -0.054 0.000 2.686 262 K HA 0.125 4.446 4.320 0.001 0.000 0.244 262 K C 1.283 177.849 176.600 -0.057 0.000 1.262 262 K CA -0.004 56.252 56.287 -0.052 0.000 1.199 262 K CB -0.829 31.657 32.500 -0.024 0.000 1.428 262 K HN 0.555 nan 8.250 nan 0.000 0.247 263 V N 0.854 120.710 119.914 -0.096 0.000 2.500 263 V HA 0.065 4.186 4.120 0.001 0.000 0.243 263 V C 1.172 177.227 176.094 -0.065 0.000 1.039 263 V CA 1.445 63.700 62.300 -0.074 0.000 1.053 263 V CB -0.435 31.333 31.823 -0.093 0.000 0.695 263 V HN 0.343 nan 8.190 nan 0.000 0.463 270 S N -1.989 113.690 115.700 -0.034 0.000 2.671 270 S HA 0.561 5.031 4.470 0.001 0.000 0.277 270 S C 0.206 174.802 174.600 -0.006 0.000 1.165 270 S CA -0.107 58.079 58.200 -0.022 0.000 0.822 270 S CB 1.908 65.093 63.200 -0.026 0.000 1.150 270 S HN 0.534 nan 8.310 nan 0.000 0.479 271 E N 0.373 120.571 120.200 -0.003 0.000 2.122 271 E HA 0.073 4.424 4.350 0.001 0.000 0.190 271 E C -0.351 176.254 176.600 0.009 0.000 0.977 271 E CA 0.723 57.125 56.400 0.004 0.000 0.820 271 E CB 0.069 29.771 29.700 0.002 0.000 0.770 271 E HN 0.347 nan 8.360 nan 0.000 0.462 272 K N 1.379 121.784 120.400 0.008 0.000 2.312 272 K HA 0.057 4.378 4.320 0.001 0.000 0.287 272 K C 0.493 177.111 176.600 0.031 0.000 1.062 272 K CA 0.031 56.328 56.287 0.016 0.000 0.934 272 K CB 1.018 33.525 32.500 0.011 0.000 1.027 272 K HN -0.165 nan 8.250 nan 0.000 0.478 273 E N 1.579 121.805 120.200 0.044 0.000 2.347 273 E HA -0.146 4.205 4.350 0.001 0.000 0.196 273 E C 1.261 177.955 176.600 0.156 0.000 1.008 273 E CA 0.726 57.171 56.400 0.074 0.000 0.852 273 E CB -0.083 29.646 29.700 0.048 0.000 0.783 273 E HN 0.607 nan 8.360 nan 0.000 0.505 274 N N 0.764 119.539 118.700 0.126 0.000 2.331 274 N HA -0.136 4.605 4.740 0.001 0.000 0.180 274 N C 1.633 177.189 175.510 0.075 0.000 1.019 274 N CA 1.215 54.373 53.050 0.179 0.000 0.881 274 N CB -0.135 38.413 38.487 0.101 0.000 0.972 274 N HN 0.358 nan 8.380 nan 0.000 0.435 275 I N -1.617 118.954 120.570 0.002 0.000 3.526 275 I HA 0.139 4.310 4.170 0.001 0.000 0.294 275 I C 1.437 177.487 176.117 -0.110 0.000 1.229 275 I CA 0.690 61.933 61.300 -0.095 0.000 1.408 275 I CB -0.737 37.225 38.000 -0.062 0.000 1.127 275 I HN -0.183 nan 8.210 nan 0.000 0.439 276 D N 2.306 122.691 120.400 -0.025 0.000 2.116 276 D HA -0.343 4.298 4.640 0.001 0.000 0.193 276 D C 2.246 178.542 176.300 -0.008 0.000 0.998 276 D CA 2.601 56.595 54.000 -0.010 0.000 0.836 276 D CB -0.308 40.511 40.800 0.031 0.000 0.951 276 D HN 0.761 nan 8.370 nan 0.000 0.449 277 H N -0.908 118.152 119.070 -0.016 0.000 2.462 277 H HA 0.134 4.691 4.556 0.001 0.000 0.292 277 H C 1.828 177.149 175.328 -0.013 0.000 1.049 277 H CA 1.036 57.076 56.048 -0.013 0.000 1.334 277 H CB -0.034 29.724 29.762 -0.007 0.000 1.404 277 H HN 0.062 nan 8.280 nan 0.000 0.544 278 K N 0.556 120.590 120.400 -0.611 0.000 2.025 278 K HA -0.039 4.282 4.320 0.001 0.000 0.207 278 K C 2.110 178.607 176.600 -0.171 0.000 1.049 278 K CA 1.586 57.640 56.287 -0.388 0.000 0.933 278 K CB -0.058 32.221 32.500 -0.368 0.000 0.714 278 K HN 0.295 nan 8.250 nan 0.000 0.438 279 I N 1.419 121.905 120.570 -0.140 0.000 2.208 279 I HA -0.308 3.863 4.170 0.001 0.000 0.245 279 I C 2.226 178.295 176.117 -0.080 0.000 1.097 279 I CA 1.433 62.675 61.300 -0.098 0.000 1.363 279 I CB -0.127 37.815 38.000 -0.096 0.000 1.051 279 I HN 0.078 nan 8.210 nan 0.000 0.413 280 K N 0.160 120.522 120.400 -0.063 0.000 2.057 280 K HA -0.185 4.136 4.320 0.001 0.000 0.207 280 K C 2.004 178.597 176.600 -0.012 0.000 1.049 280 K CA 1.267 57.532 56.287 -0.037 0.000 0.931 280 K CB -0.241 32.257 32.500 -0.003 0.000 0.714 280 K HN 0.103 nan 8.250 nan 0.000 0.440 281 L N 1.157 122.378 121.223 -0.003 0.000 2.027 281 L HA -0.083 4.257 4.340 0.001 0.000 0.206 281 L C 1.798 178.675 176.870 0.012 0.000 1.074 281 L CA 1.473 56.322 54.840 0.014 0.000 0.745 281 L CB -0.271 41.802 42.059 0.023 0.000 0.898 281 L HN 0.163 nan 8.230 nan 0.000 0.433 282 I N 0.163 120.729 120.570 -0.006 0.000 2.151 282 I HA -0.377 3.793 4.170 0.001 0.000 0.243 282 I C 2.015 178.158 176.117 0.044 0.000 1.080 282 I CA 1.633 62.940 61.300 0.011 0.000 1.339 282 I CB -0.535 37.457 38.000 -0.013 0.000 1.039 282 I HN 0.408 nan 8.210 nan 0.000 0.409 283 N N 0.228 118.935 118.700 0.011 0.000 2.331 283 N HA -0.123 4.618 4.740 0.001 0.000 0.180 283 N C 2.030 177.596 175.510 0.092 0.000 1.019 283 N CA 1.563 54.627 53.050 0.023 0.000 0.881 283 N CB -0.288 38.151 38.487 -0.081 0.000 0.972 283 N HN 0.432 nan 8.380 nan 0.000 0.435 284 S N 1.056 116.791 115.700 0.059 0.000 2.383 284 S HA -0.028 4.443 4.470 0.001 0.000 0.227 284 S C 1.814 176.461 174.600 0.079 0.000 1.026 284 S CA 0.518 58.755 58.200 0.062 0.000 0.981 284 S CB -0.135 63.086 63.200 0.034 0.000 0.818 284 S HN 0.177 nan 8.310 nan 0.000 0.472 285 R N -0.206 120.342 120.500 0.080 0.000 2.280 285 R HA 0.177 4.518 4.340 0.001 0.000 0.207 285 R C 0.130 176.491 176.300 0.100 0.000 1.043 285 R CA 0.021 56.162 56.100 0.069 0.000 1.006 285 R CB -0.428 29.902 30.300 0.050 0.000 0.885 285 R HN 0.550 nan 8.270 nan 0.000 0.467 286 F N 2.104 122.066 119.950 0.020 0.000 2.608 286 F HA -0.015 4.512 4.527 0.001 0.000 0.380 286 F C 0.073 175.911 175.800 0.062 0.000 1.083 286 F CA 0.240 58.262 58.000 0.036 0.000 1.266 286 F CB 0.385 39.406 39.000 0.036 0.000 1.076 286 F HN -0.341 nan 8.300 nan 0.000 0.574 287 K N 8.432 128.315 120.400 -0.862 0.000 2.541 287 K HA 0.490 4.811 4.320 0.001 0.000 0.250 287 K C -2.912 173.102 176.600 -0.976 0.000 0.950 287 K CA -2.257 53.594 56.287 -0.727 0.000 0.805 287 K CB 1.309 33.643 32.500 -0.276 0.000 1.166 287 K HN 0.260 nan 8.250 nan 0.000 0.430 288 P HA 0.102 nan 4.420 nan 0.000 0.269 288 P C -0.830 176.413 177.300 -0.095 0.000 1.209 288 P CA -0.402 62.520 63.100 -0.297 0.000 0.776 288 P CB 0.904 32.693 31.700 0.148 0.000 0.876 289 A N 2.375 125.192 122.820 -0.005 0.000 2.990 289 A HA 0.308 4.629 4.320 0.001 0.000 0.282 289 A C 0.943 178.526 177.584 -0.001 0.000 1.688 289 A CA -0.261 51.769 52.037 -0.010 0.000 1.391 289 A CB -1.461 17.533 19.000 -0.010 0.000 1.112 289 A HN 0.608 nan 8.150 nan 0.000 0.588 290 T N -1.541 113.006 114.554 -0.011 0.000 2.900 290 T HA 0.459 4.810 4.350 0.001 0.000 0.307 290 T C -0.557 174.159 174.700 0.027 0.000 1.065 290 T CA -0.022 62.021 62.100 -0.095 0.000 1.105 290 T CB 0.634 69.447 68.868 -0.091 0.000 0.979 290 T HN 0.702 nan 8.240 nan 0.000 0.544 291 F N 1.306 121.096 119.950 -0.267 0.000 2.839 291 F HA 0.592 5.119 4.527 0.001 0.000 0.344 291 F C 0.703 176.378 175.800 -0.209 0.000 1.242 291 F CA -1.225 56.666 58.000 -0.182 0.000 1.091 291 F CB 0.506 39.419 39.000 -0.145 0.000 1.374 291 F HN 0.855 nan 8.300 nan 0.000 0.553 292 A N 6.350 128.943 122.820 -0.379 0.000 1.896 292 A HA -0.145 4.175 4.320 0.001 0.000 0.220 292 A C -0.916 176.377 177.584 -0.484 0.000 1.206 292 A CA 2.486 54.292 52.037 -0.385 0.000 0.647 292 A CB -1.828 17.002 19.000 -0.284 0.000 0.828 292 A HN 0.631 nan 8.150 nan 0.000 0.455 293 P HA -0.116 nan 4.420 nan 0.000 0.216 293 P C 1.643 178.762 177.300 -0.302 0.000 1.150 293 P CA 1.421 64.211 63.100 -0.517 0.000 0.843 293 P CB -0.134 31.172 31.700 -0.658 0.000 0.787 294 V N 0.454 120.222 119.914 -0.243 0.000 2.261 294 V HA -0.252 3.869 4.120 0.001 0.000 0.246 294 V C 2.438 178.444 176.094 -0.148 0.000 1.047 294 V CA 2.070 64.311 62.300 -0.099 0.000 1.015 294 V CB -1.312 30.500 31.823 -0.018 0.000 0.642 294 V HN 0.257 nan 8.190 nan 0.000 0.446 295 N N 0.676 119.208 118.700 -0.280 0.000 2.094 295 N HA -0.244 4.496 4.740 0.001 0.000 0.191 295 N C 1.612 176.995 175.510 -0.212 0.000 1.023 295 N CA 2.353 55.281 53.050 -0.203 0.000 0.857 295 N CB -0.330 38.005 38.487 -0.253 0.000 1.013 295 N HN 0.664 nan 8.380 nan 0.000 0.426 296 N N -0.206 118.286 118.700 -0.346 0.000 2.142 296 N HA -0.091 4.649 4.740 0.001 0.000 0.186 296 N C 1.899 177.256 175.510 -0.256 0.000 1.023 296 N CA 0.919 53.687 53.050 -0.470 0.000 0.852 296 N CB 0.091 38.283 38.487 -0.491 0.000 0.998 296 N HN 0.019 nan 8.380 nan 0.000 0.424 297 V N 1.829 121.642 119.914 -0.168 0.000 2.287 297 V HA -0.255 3.866 4.120 0.001 0.000 0.248 297 V C 2.448 178.478 176.094 -0.108 0.000 1.053 297 V CA 2.005 64.242 62.300 -0.106 0.000 1.027 297 V CB -0.821 30.977 31.823 -0.040 0.000 0.646 297 V HN 0.332 nan 8.190 nan 0.000 0.447 298 A N -0.138 122.658 122.820 -0.040 0.000 1.877 298 A HA -0.111 4.209 4.320 0.001 0.000 0.216 298 A C 2.417 179.974 177.584 -0.045 0.000 1.186 298 A CA 2.118 54.169 52.037 0.023 0.000 0.620 298 A CB -0.814 18.277 19.000 0.152 0.000 0.822 298 A HN 0.579 nan 8.150 nan 0.000 0.443 299 A N -0.237 122.554 122.820 -0.047 0.000 1.930 299 A HA 0.194 4.515 4.320 0.001 0.000 0.217 299 A C 2.488 180.033 177.584 -0.064 0.000 1.175 299 A CA 1.999 54.019 52.037 -0.027 0.000 0.627 299 A CB -0.964 18.031 19.000 -0.010 0.000 0.815 299 A HN 1.010 nan 8.150 nan 0.000 0.443 300 A N -0.094 122.657 122.820 -0.115 0.000 1.858 300 A HA -0.062 4.259 4.320 0.001 0.000 0.216 300 A C 2.167 179.637 177.584 -0.190 0.000 1.190 300 A CA 1.585 53.552 52.037 -0.116 0.000 0.617 300 A CB -0.654 18.276 19.000 -0.115 0.000 0.827 300 A HN 0.465 nan 8.150 nan 0.000 0.443 301 L N -0.992 120.009 121.223 -0.369 0.000 2.109 301 L HA -0.180 4.161 4.340 0.001 0.000 0.207 301 L C 2.807 179.333 176.870 -0.574 0.000 1.086 301 L CA 1.090 55.531 54.840 -0.665 0.000 0.760 301 L CB -0.703 40.525 42.059 -1.384 0.000 0.910 301 L HN 0.679 nan 8.230 nan 0.000 0.437 302 C N 0.362 119.443 119.300 -0.366 0.000 2.413 302 C HA -0.196 4.265 4.460 0.001 0.000 0.276 302 C C 3.123 178.118 174.990 0.008 0.000 1.236 302 C CA 1.015 60.024 59.018 -0.016 0.000 1.735 302 C CB -0.696 27.090 27.740 0.076 0.000 2.031 302 C HN 0.565 nan 8.230 nan 0.000 0.474 303 A N 0.369 123.178 122.820 -0.019 0.000 1.930 303 A HA 0.151 4.471 4.320 0.001 0.000 0.217 303 A C 2.511 180.109 177.584 0.023 0.000 1.175 303 A CA 2.220 54.267 52.037 0.018 0.000 0.627 303 A CB -1.202 17.808 19.000 0.017 0.000 0.815 303 A HN 0.903 nan 8.150 nan 0.000 0.443 304 A N 0.315 123.124 122.820 -0.019 0.000 1.873 304 A HA -0.263 4.058 4.320 0.001 0.000 0.218 304 A C 1.793 179.397 177.584 0.033 0.000 1.193 304 A CA 2.177 54.215 52.037 0.002 0.000 0.629 304 A CB -0.817 18.159 19.000 -0.041 0.000 0.826 304 A HN 0.439 nan 8.150 nan 0.000 0.447 305 D N -0.655 119.768 120.400 0.039 0.000 2.178 305 D HA -0.077 4.564 4.640 0.001 0.000 0.201 305 D C 2.012 178.370 176.300 0.098 0.000 0.980 305 D CA 1.153 55.200 54.000 0.079 0.000 0.842 305 D CB -0.316 40.577 40.800 0.155 0.000 0.948 305 D HN 0.207 nan 8.370 nan 0.000 0.472 306 V N 0.791 120.765 119.914 0.099 0.000 2.261 306 V HA -0.233 3.888 4.120 0.001 0.000 0.246 306 V C 2.460 178.647 176.094 0.154 0.000 1.047 306 V CA 1.243 63.626 62.300 0.139 0.000 1.015 306 V CB -0.397 31.496 31.823 0.117 0.000 0.642 306 V HN 0.184 nan 8.190 nan 0.000 0.446 307 I N -0.408 120.234 120.570 0.120 0.000 2.163 307 I HA -0.297 3.874 4.170 0.001 0.000 0.243 307 I C 2.544 178.717 176.117 0.093 0.000 1.085 307 I CA 1.785 63.170 61.300 0.142 0.000 1.347 307 I CB -0.460 37.667 38.000 0.213 0.000 1.044 307 I HN 0.251 nan 8.210 nan 0.000 0.408 308 K N 0.004 120.386 120.400 -0.031 0.000 2.097 308 K HA -0.206 4.115 4.320 0.001 0.000 0.206 308 K C 2.118 178.590 176.600 -0.213 0.000 1.049 308 K CA 1.578 57.646 56.287 -0.366 0.000 0.933 308 K CB -0.302 31.964 32.500 -0.390 0.000 0.717 308 K HN 0.185 nan 8.250 nan 0.000 0.442 309 F N 1.473 121.331 119.950 -0.154 0.000 2.146 309 F HA -0.114 4.414 4.527 0.001 0.000 0.298 309 F C 1.744 177.485 175.800 -0.099 0.000 1.096 309 F CA 1.271 59.200 58.000 -0.118 0.000 1.275 309 F CB -0.019 38.937 39.000 -0.072 0.000 1.008 309 F HN -0.118 nan 8.300 nan 0.000 0.480 310 I N -0.303 120.176 120.570 -0.152 0.000 2.400 310 I HA -0.067 4.103 4.170 0.001 0.000 0.248 310 I C 2.705 178.693 176.117 -0.214 0.000 1.109 310 I CA 1.140 62.306 61.300 -0.224 0.000 1.425 310 I CB -1.173 36.804 38.000 -0.039 0.000 1.094 310 I HN 0.222 nan 8.210 nan 0.000 0.425 311 G N 0.206 108.930 108.800 -0.126 0.000 2.448 311 G HA2 -0.206 3.755 3.960 0.001 0.000 0.219 311 G HA3 -0.206 3.755 3.960 0.001 0.000 0.219 311 G C 1.054 175.888 174.900 -0.109 0.000 1.127 311 G CA 0.482 45.540 45.100 -0.072 0.000 0.766 311 G HN 0.259 nan 8.290 nan 0.000 0.552 312 K N -1.504 118.755 120.400 -0.234 0.000 3.472 312 K HA -0.277 4.044 4.320 0.001 0.000 0.315 312 K C 1.093 177.574 176.600 -0.200 0.000 1.320 312 K CA 1.663 57.803 56.287 -0.245 0.000 0.962 312 K CB -2.453 29.919 32.500 -0.214 0.000 1.251 312 K HN 0.810 nan 8.250 nan 0.000 0.443 313 Y N -1.672 118.493 120.300 -0.226 0.000 2.517 313 Y HA 0.483 5.033 4.550 0.001 0.000 0.281 313 Y C 0.836 176.611 175.900 -0.209 0.000 1.125 313 Y CA 0.160 58.124 58.100 -0.226 0.000 1.283 313 Y CB 0.527 38.827 38.460 -0.267 0.000 1.042 313 Y HN 0.022 nan 8.280 nan 0.000 0.547 314 S N 0.072 115.373 115.700 -0.665 0.000 2.550 314 S HA 0.289 4.759 4.470 0.001 0.000 0.270 314 S C -1.511 172.871 174.600 -0.362 0.000 1.145 314 S CA -0.897 57.014 58.200 -0.482 0.000 0.852 314 S CB 1.168 63.925 63.200 -0.739 0.000 1.119 314 S HN 0.206 nan 8.310 nan 0.000 0.465 315 E N 2.916 123.006 120.200 -0.183 0.000 2.257 315 E HA 0.303 4.654 4.350 0.001 0.000 0.278 315 E C -2.361 174.190 176.600 -0.081 0.000 1.049 315 E CA -1.939 54.398 56.400 -0.105 0.000 0.876 315 E CB 0.464 30.136 29.700 -0.047 0.000 1.035 315 E HN 0.331 nan 8.360 nan 0.000 0.419 316 P HA -0.050 nan 4.420 nan 0.000 0.265 316 P C 0.795 178.119 177.300 0.039 0.000 1.187 316 P CA -0.267 62.839 63.100 0.010 0.000 0.766 316 P CB 0.590 32.317 31.700 0.045 0.000 0.820 317 L N 2.357 123.644 121.223 0.106 0.000 2.141 317 L HA -0.106 4.234 4.340 0.001 0.000 0.209 317 L C 1.843 178.741 176.870 0.047 0.000 1.094 317 L CA 1.977 56.890 54.840 0.121 0.000 0.763 317 L CB -1.485 40.730 42.059 0.260 0.000 0.908 317 L HN 0.407 nan 8.230 nan 0.000 0.437 318 S N -1.882 113.844 115.700 0.045 0.000 2.597 318 S HA 0.145 4.616 4.470 0.001 0.000 0.224 318 S C 0.559 175.109 174.600 -0.084 0.000 0.955 318 S CA -0.510 57.632 58.200 -0.096 0.000 0.933 318 S CB -0.402 62.715 63.200 -0.137 0.000 0.788 318 S HN 0.012 nan 8.310 nan 0.000 0.488 319 L N 3.608 124.797 121.223 -0.056 0.000 2.559 319 L HA 0.210 4.551 4.340 0.001 0.000 0.274 319 L C 0.711 177.541 176.870 -0.068 0.000 1.205 319 L CA 0.733 55.531 54.840 -0.069 0.000 0.907 319 L CB -0.986 41.045 42.059 -0.048 0.000 1.153 319 L HN 0.352 nan 8.230 nan 0.000 0.490 320 N N 1.619 120.279 118.700 -0.067 0.000 2.753 320 N HA -0.235 4.506 4.740 0.001 0.000 0.251 320 N C -0.307 175.161 175.510 -0.069 0.000 1.097 320 N CA 1.050 54.068 53.050 -0.054 0.000 0.786 320 N CB -0.713 37.747 38.487 -0.045 0.000 1.137 320 N HN 0.633 nan 8.380 nan 0.000 0.566 321 K N -0.028 120.317 120.400 -0.091 0.000 2.523 321 K HA 0.393 4.714 4.320 0.001 0.000 0.257 321 K C -0.413 176.095 176.600 -0.154 0.000 0.932 321 K CA -0.583 55.630 56.287 -0.123 0.000 0.812 321 K CB 2.615 35.030 32.500 -0.142 0.000 1.326 321 K HN 0.013 nan 8.250 nan 0.000 0.433 322 R N 3.540 123.957 120.500 -0.139 0.000 2.229 322 R HA 0.402 4.743 4.340 0.001 0.000 0.332 322 R C -0.927 175.272 176.300 -0.168 0.000 0.989 322 R CA -0.368 55.650 56.100 -0.136 0.000 0.842 322 R CB 0.397 30.664 30.300 -0.056 0.000 1.119 322 R HN 0.545 nan 8.270 nan 0.000 0.456 323 I N 3.414 123.794 120.570 -0.317 0.000 2.336 323 I HA 0.358 4.529 4.170 0.001 0.000 0.292 323 I C 0.654 176.763 176.117 -0.013 0.000 0.991 323 I CA -0.649 60.503 61.300 -0.247 0.000 1.227 323 I CB 2.045 39.718 38.000 -0.545 0.000 1.366 323 I HN 0.667 nan 8.210 nan 0.000 0.466 324 G N 6.928 115.842 108.800 0.190 0.000 2.379 324 G HA2 0.750 4.710 3.960 0.001 0.000 0.327 324 G HA3 0.750 4.710 3.960 0.001 0.000 0.327 324 G C -0.795 174.379 174.900 0.456 0.000 1.145 324 G CA -0.434 44.837 45.100 0.285 0.000 0.905 324 G HN 0.498 nan 8.290 nan 0.000 0.466 325 I N 1.924 122.716 120.570 0.371 0.000 2.389 325 I HA 0.268 4.439 4.170 0.001 0.000 0.288 325 I C -0.057 176.295 176.117 0.392 0.000 0.999 325 I CA -0.729 60.827 61.300 0.428 0.000 1.129 325 I CB 1.622 39.804 38.000 0.304 0.000 1.288 325 I HN 0.412 nan 8.210 nan 0.000 0.444 326 W N 4.088 125.450 121.300 0.102 0.000 2.184 326 W HA 0.105 4.767 4.660 0.003 0.000 0.338 326 W C 1.148 177.718 176.519 0.085 0.000 1.257 326 W CA -0.232 57.163 57.345 0.084 0.000 1.243 326 W CB 1.439 30.936 29.460 0.061 0.000 1.122 326 W HN 0.610 nan 8.180 nan 0.000 0.585 327 S N -1.090 114.757 115.700 0.245 0.000 2.524 327 S HA -0.111 4.360 4.470 0.001 0.000 0.222 327 S C 0.586 175.287 174.600 0.168 0.000 1.040 327 S CA 0.393 58.711 58.200 0.197 0.000 0.915 327 S CB -0.071 63.246 63.200 0.196 0.000 0.831 327 S HN 0.542 nan 8.310 nan 0.000 0.492 328 D N 0.614 121.117 120.400 0.170 0.000 2.340 328 D HA 0.297 4.938 4.640 0.001 0.000 0.217 328 D C 0.235 176.624 176.300 0.148 0.000 1.081 328 D CA -0.084 53.992 54.000 0.126 0.000 0.842 328 D CB 0.005 40.853 40.800 0.080 0.000 0.934 328 D HN 0.501 nan 8.370 nan 0.000 0.511 329 E N -0.416 119.904 120.200 0.200 0.000 2.413 329 E HA 0.407 4.757 4.350 0.001 0.000 0.277 329 E C -0.864 175.803 176.600 0.113 0.000 0.958 329 E CA -0.896 55.577 56.400 0.122 0.000 0.779 329 E CB 2.318 32.056 29.700 0.065 0.000 1.278 329 E HN -0.026 nan 8.360 nan 0.000 0.456 330 I N 2.716 123.312 120.570 0.044 0.000 2.278 330 I HA 0.228 4.398 4.170 0.001 0.000 0.296 330 I C -0.233 175.875 176.117 -0.015 0.000 1.121 330 I CA 0.342 61.665 61.300 0.039 0.000 1.267 330 I CB 0.079 38.096 38.000 0.027 0.000 1.447 330 I HN 0.154 nan 8.210 nan 0.000 0.509 331 K N 7.139 127.545 120.400 0.009 0.000 2.575 331 K HA 0.531 4.852 4.320 0.001 0.000 0.255 331 K C -1.749 174.886 176.600 0.058 0.000 0.953 331 K CA -0.488 55.733 56.287 -0.109 0.000 0.840 331 K CB 1.708 33.910 32.500 -0.497 0.000 1.303 331 K HN 0.416 nan 8.250 nan 0.000 0.438 332 I N 3.024 123.632 120.570 0.063 0.000 2.530 332 I HA 0.384 4.554 4.170 0.001 0.000 0.297 332 I C -0.823 175.378 176.117 0.141 0.000 1.011 332 I CA -1.028 60.379 61.300 0.179 0.000 1.107 332 I CB 1.882 39.984 38.000 0.170 0.000 1.285 332 I HN 0.694 nan 8.210 nan 0.000 0.436 333 H N 3.899 123.045 119.070 0.125 0.000 2.856 333 H HA 0.500 5.057 4.556 0.001 0.000 0.355 333 H C -1.155 174.243 175.328 0.116 0.000 1.079 333 H CA -0.514 55.581 56.048 0.078 0.000 1.240 333 H CB 1.644 31.438 29.762 0.053 0.000 1.701 333 H HN 0.568 nan 8.280 nan 0.000 0.527 334 S N 4.134 119.602 115.700 -0.388 0.000 2.472 334 S HA 0.424 4.894 4.470 0.001 0.000 0.303 334 S C -0.631 173.727 174.600 -0.405 0.000 1.099 334 S CA -1.108 56.920 58.200 -0.287 0.000 1.077 334 S CB 1.859 64.951 63.200 -0.181 0.000 1.031 334 S HN 0.738 nan 8.310 nan 0.000 0.487 335 Q N 1.916 121.593 119.800 -0.205 0.000 2.256 335 Q HA 0.301 4.642 4.340 0.001 0.000 0.254 335 Q C -0.469 175.462 176.000 -0.116 0.000 0.916 335 Q CA -0.688 55.037 55.803 -0.129 0.000 0.932 335 Q CB 0.761 29.476 28.738 -0.039 0.000 1.207 335 Q HN 0.744 nan 8.270 nan 0.000 0.426 336 N N 2.877 121.520 118.700 -0.095 0.000 2.429 336 N HA -0.046 4.695 4.740 0.001 0.000 0.271 336 N C -0.599 174.868 175.510 -0.073 0.000 1.272 336 N CA 0.761 53.765 53.050 -0.076 0.000 0.921 336 N CB 0.363 38.816 38.487 -0.056 0.000 1.128 336 N HN 0.609 nan 8.380 nan 0.000 0.481 337 M N 2.388 121.947 119.600 -0.069 0.000 2.963 337 M HA 0.271 4.751 4.480 0.001 0.000 0.350 337 M C 0.713 176.995 176.300 -0.028 0.000 1.253 337 M CA -0.638 54.628 55.300 -0.056 0.000 0.856 337 M CB 0.789 33.352 32.600 -0.062 0.000 1.356 337 M HN 0.502 nan 8.290 nan 0.000 0.510 338 G N 0.826 109.609 108.800 -0.029 0.000 2.569 338 G HA2 0.482 4.442 3.960 0.001 0.000 0.249 338 G HA3 0.482 4.442 3.960 0.001 0.000 0.249 338 G C 0.269 175.166 174.900 -0.004 0.000 1.216 338 G CA -0.520 44.569 45.100 -0.018 0.000 0.845 338 G HN 0.635 nan 8.290 nan 0.000 0.568 339 R N -0.147 120.355 120.500 0.004 0.000 2.522 339 R HA 0.465 4.806 4.340 0.001 0.000 0.284 339 R C 0.644 176.949 176.300 0.009 0.000 1.032 339 R CA 0.487 56.596 56.100 0.016 0.000 1.049 339 R CB 0.140 30.449 30.300 0.016 0.000 0.956 339 R HN 1.023 nan 8.270 nan 0.000 0.422 340 S N 3.627 119.335 115.700 0.013 0.000 2.437 340 S HA 0.495 4.965 4.470 0.001 0.000 0.305 340 S C -1.447 173.160 174.600 0.012 0.000 1.109 340 S CA -1.464 56.740 58.200 0.008 0.000 1.099 340 S CB 1.706 64.909 63.200 0.005 0.000 1.004 340 S HN 0.637 nan 8.310 nan 0.000 0.475 341 P HA 0.014 nan 4.420 nan 0.000 0.229 341 P C 0.829 178.134 177.300 0.008 0.000 1.160 341 P CA 0.596 63.701 63.100 0.008 0.000 0.777 341 P CB 0.003 31.706 31.700 0.005 0.000 0.814 342 V N -0.530 119.388 119.914 0.007 0.000 3.633 342 V HA 0.043 4.164 4.120 0.001 0.000 0.283 342 V C 1.623 177.722 176.094 0.008 0.000 1.305 342 V CA -0.371 61.932 62.300 0.006 0.000 1.153 342 V CB -1.304 30.522 31.823 0.004 0.000 0.950 342 V HN 0.177 nan 8.190 nan 0.000 0.432 343 C N 2.031 121.338 119.300 0.012 0.000 2.665 343 C HA 0.171 4.632 4.460 0.001 0.000 0.416 343 C C 2.203 177.202 174.990 0.015 0.000 1.305 343 C CA 0.735 59.763 59.018 0.016 0.000 1.903 343 C CB 0.691 28.445 27.740 0.024 0.000 2.704 343 C HN 0.696 nan 8.230 nan 0.000 0.629 344 S N 2.704 118.413 115.700 0.016 0.000 2.577 344 S HA 0.150 4.621 4.470 0.001 0.000 0.219 344 S C 0.509 175.116 174.600 0.013 0.000 0.962 344 S CA 0.366 58.574 58.200 0.013 0.000 0.921 344 S CB 0.051 63.259 63.200 0.014 0.000 0.789 344 S HN 0.736 nan 8.310 nan 0.000 0.497 345 V N 0.512 120.437 119.914 0.017 0.000 3.161 345 V HA 0.067 4.187 4.120 0.001 0.000 0.221 345 V C 2.325 178.428 176.094 0.016 0.000 1.296 345 V CA 0.527 62.835 62.300 0.014 0.000 1.306 345 V CB -0.085 31.749 31.823 0.019 0.000 1.171 345 V HN 0.779 nan 8.190 nan 0.000 0.513 346 C N 1.327 120.645 119.300 0.029 0.000 2.799 346 C HA 0.521 4.981 4.460 0.001 0.000 0.267 346 C C 1.481 176.500 174.990 0.048 0.000 1.257 346 C CA -0.238 58.812 59.018 0.053 0.000 1.702 346 C CB -1.463 26.337 27.740 0.099 0.000 1.934 346 C HN 0.448 nan 8.230 nan 0.000 0.594 347 G N 1.636 110.455 108.800 0.032 0.000 2.396 347 G HA2 0.486 4.447 3.960 0.001 0.000 0.292 347 G HA3 0.486 4.447 3.960 0.001 0.000 0.292 347 G C -0.192 174.718 174.900 0.017 0.000 1.106 347 G CA 0.901 46.015 45.100 0.023 0.000 1.055 347 G HN 1.088 nan 8.290 nan 0.000 0.424 348 N N 0.000 118.710 118.700 0.017 0.000 1.763 348 N HA 0.000 4.741 4.740 0.001 0.000 0.220 348 N CA 0.000 53.056 53.050 0.011 0.000 0.885 348 N CB 0.000 38.494 38.487 0.012 0.000 1.341 348 N HN 0.000 nan 8.380 nan 0.000 0.667