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 2z95_1_C DATA FIRST_RESID 3 DATA SEQUENCE GKRALITGIR GQDGAYLAKL LLEKGYEVYG ADRRSGEFAS WRLKELGIEN DATA SEQUENCE DVKIIHMDLL EFSNIIRTIE KVQPDEVYNL AAQSFVGVSF EQPILTAEVD DATA SEQUENCE AIGVLRILEA LRTVKPDTKF YQASTSEMFG KVQEIPQTEK TPFYPRSPYA DATA SEQUENCE VAKLFGHWIT VNYREAYNMF ACSGILFNHE SPLRGIEFVT RKITYSLARI DATA SEQUENCE KYGLQDKLVL GNLNAKRDWG YAPEYVEAMW LMMQQPEPDD YVIATGETHT DATA SEQUENCE VREFVEKAAK IAGFDIEWVG EGINEKGIDR NTGKVIVEVS EEFFRPAEVD DATA SEQUENCE ILVGNPEKAM KKLGWKPRTT FDELVEIMME ADLKRVRD 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 3 G C 0.000 174.848 174.900 -0.087 0.000 0.946 3 G CA 0.000 45.064 45.100 -0.061 0.000 0.502 4 K N 0.423 120.702 120.400 -0.201 0.000 2.126 4 K HA 0.578 4.898 4.320 -0.001 0.000 0.257 4 K C 0.004 176.558 176.600 -0.078 0.000 1.007 4 K CA -0.594 55.547 56.287 -0.242 0.000 0.928 4 K CB 1.775 33.916 32.500 -0.598 0.000 1.013 4 K HN 0.536 nan 8.250 nan 0.000 0.473 5 R N 0.557 121.107 120.500 0.083 0.000 2.538 5 R HA 0.468 4.808 4.340 -0.001 0.000 0.292 5 R C -1.775 174.730 176.300 0.341 0.000 1.008 5 R CA -0.404 55.845 56.100 0.248 0.000 0.896 5 R CB 1.731 32.151 30.300 0.201 0.000 1.187 5 R HN 0.728 nan 8.270 nan 0.000 0.440 6 A N 4.020 127.102 122.820 0.436 0.000 2.355 6 A HA 0.610 4.930 4.320 -0.001 0.000 0.324 6 A C -1.638 176.147 177.584 0.335 0.000 1.117 6 A CA -0.726 51.551 52.037 0.401 0.000 0.785 6 A CB 1.550 20.799 19.000 0.416 0.000 1.254 6 A HN 0.566 nan 8.150 nan 0.000 0.453 7 L N 2.953 124.353 121.223 0.295 0.000 2.319 7 L HA 0.690 5.029 4.340 -0.001 0.000 0.281 7 L C -1.198 175.832 176.870 0.267 0.000 1.005 7 L CA -0.196 54.795 54.840 0.251 0.000 0.828 7 L CB 0.744 42.907 42.059 0.173 0.000 1.227 7 L HN 0.552 nan 8.230 nan 0.000 0.415 8 I N 4.329 125.031 120.570 0.220 0.000 2.389 8 I HA 0.373 4.542 4.170 -0.001 0.000 0.288 8 I C 0.146 176.354 176.117 0.151 0.000 0.999 8 I CA -0.623 60.792 61.300 0.193 0.000 1.129 8 I CB 1.934 39.994 38.000 0.099 0.000 1.288 8 I HN 0.657 nan 8.210 nan 0.000 0.444 9 T N 1.251 115.903 114.554 0.163 0.000 2.889 9 T HA 0.530 4.879 4.350 -0.001 0.000 0.291 9 T C 0.962 175.726 174.700 0.107 0.000 0.995 9 T CA 0.057 62.239 62.100 0.136 0.000 1.092 9 T CB 1.537 70.495 68.868 0.150 0.000 0.954 9 T HN 1.089 nan 8.240 nan 0.000 0.506 10 G N 1.954 110.806 108.800 0.085 0.000 2.160 10 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.244 10 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.244 10 G C 0.523 175.438 174.900 0.026 0.000 1.022 10 G CA 0.155 45.292 45.100 0.061 0.000 0.741 10 G HN 0.959 nan 8.290 nan 0.000 0.508 11 I N 0.326 120.911 120.570 0.026 0.000 2.185 11 I HA -0.165 4.005 4.170 -0.001 0.000 0.246 11 I C 2.397 178.473 176.117 -0.070 0.000 1.088 11 I CA 2.397 63.688 61.300 -0.015 0.000 1.347 11 I CB -0.116 37.885 38.000 0.002 0.000 1.041 11 I HN 0.398 nan 8.210 nan 0.000 0.415 12 R N 0.386 120.853 120.500 -0.056 0.000 2.323 12 R HA 0.151 4.491 4.340 -0.001 0.000 0.198 12 R C 1.015 177.218 176.300 -0.163 0.000 0.988 12 R CA 0.384 56.417 56.100 -0.112 0.000 1.041 12 R CB -0.444 29.830 30.300 -0.044 0.000 0.926 12 R HN 0.503 nan 8.270 nan 0.000 0.476 13 G N -0.230 108.500 108.800 -0.116 0.000 2.535 13 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.303 13 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.303 13 G C 0.240 175.020 174.900 -0.200 0.000 1.237 13 G CA -0.526 44.505 45.100 -0.114 0.000 0.986 13 G HN 0.115 nan 8.290 nan 0.000 0.494 14 Q N -0.799 118.896 119.800 -0.175 0.000 1.985 14 Q HA -0.207 4.133 4.340 -0.001 0.000 0.207 14 Q C 1.666 177.572 176.000 -0.157 0.000 0.996 14 Q CA 2.447 58.117 55.803 -0.222 0.000 0.851 14 Q CB -0.218 28.453 28.738 -0.110 0.000 0.921 14 Q HN 0.560 nan 8.270 nan 0.000 0.418 15 D N -0.492 119.900 120.400 -0.013 0.000 2.117 15 D HA -0.102 4.537 4.640 -0.001 0.000 0.197 15 D C 1.781 178.062 176.300 -0.032 0.000 0.987 15 D CA 1.407 55.441 54.000 0.056 0.000 0.829 15 D CB -0.715 40.156 40.800 0.117 0.000 0.961 15 D HN 0.538 nan 8.370 nan 0.000 0.460 16 G N 0.701 109.463 108.800 -0.064 0.000 2.418 16 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.217 16 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.217 16 G C 1.704 176.519 174.900 -0.142 0.000 1.158 16 G CA 1.268 46.317 45.100 -0.084 0.000 0.771 16 G HN 0.405 nan 8.290 nan 0.000 0.545 17 A N 0.029 122.715 122.820 -0.224 0.000 1.873 17 A HA 0.051 4.371 4.320 -0.001 0.000 0.215 17 A C 2.259 179.690 177.584 -0.255 0.000 1.186 17 A CA 1.502 53.359 52.037 -0.300 0.000 0.616 17 A CB -0.607 18.106 19.000 -0.478 0.000 0.823 17 A HN 0.349 nan 8.150 nan 0.000 0.442 18 Y N -0.894 119.306 120.300 -0.167 0.000 2.242 18 Y HA -0.099 4.450 4.550 -0.001 0.000 0.291 18 Y C 2.203 177.981 175.900 -0.203 0.000 1.137 18 Y CA 0.984 58.980 58.100 -0.173 0.000 1.181 18 Y CB -0.721 37.638 38.460 -0.169 0.000 0.989 18 Y HN 0.302 nan 8.280 nan 0.000 0.527 19 L N -0.023 121.156 121.223 -0.073 0.000 2.046 19 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 19 L C 2.361 179.079 176.870 -0.252 0.000 1.077 19 L CA 1.940 56.642 54.840 -0.231 0.000 0.747 19 L CB -1.065 40.791 42.059 -0.339 0.000 0.896 19 L HN 0.130 nan 8.230 nan 0.000 0.432 20 A N -0.652 122.057 122.820 -0.185 0.000 1.902 20 A HA -0.266 4.054 4.320 -0.001 0.000 0.217 20 A C 2.451 179.947 177.584 -0.147 0.000 1.181 20 A CA 1.946 53.886 52.037 -0.161 0.000 0.623 20 A CB -0.614 18.311 19.000 -0.125 0.000 0.818 20 A HN 0.491 nan 8.150 nan 0.000 0.443 21 K N -0.737 119.592 120.400 -0.117 0.000 2.057 21 K HA -0.151 4.168 4.320 -0.001 0.000 0.207 21 K C 1.921 178.447 176.600 -0.123 0.000 1.049 21 K CA 1.600 57.834 56.287 -0.088 0.000 0.931 21 K CB -0.291 32.196 32.500 -0.023 0.000 0.714 21 K HN 0.332 nan 8.250 nan 0.000 0.440 22 L N 1.521 122.642 121.223 -0.169 0.000 2.027 22 L HA -0.115 4.225 4.340 -0.001 0.000 0.206 22 L C 1.977 178.637 176.870 -0.350 0.000 1.074 22 L CA 1.555 56.240 54.840 -0.259 0.000 0.745 22 L CB -0.383 41.495 42.059 -0.301 0.000 0.898 22 L HN 0.222 nan 8.230 nan 0.000 0.433 23 L N -1.327 119.649 121.223 -0.411 0.000 2.141 23 L HA -0.205 4.135 4.340 -0.001 0.000 0.209 23 L C 2.546 179.315 176.870 -0.168 0.000 1.094 23 L CA 0.966 55.495 54.840 -0.519 0.000 0.763 23 L CB -0.605 41.003 42.059 -0.751 0.000 0.908 23 L HN 0.327 nan 8.230 nan 0.000 0.437 24 L N -0.142 121.009 121.223 -0.120 0.000 2.046 24 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 24 L C 2.494 179.345 176.870 -0.032 0.000 1.077 24 L CA 1.369 56.186 54.840 -0.038 0.000 0.747 24 L CB -0.425 41.600 42.059 -0.055 0.000 0.896 24 L HN 0.301 nan 8.230 nan 0.000 0.432 25 E N 0.045 120.197 120.200 -0.080 0.000 2.265 25 E HA -0.208 4.142 4.350 -0.001 0.000 0.196 25 E C 1.527 178.090 176.600 -0.061 0.000 0.996 25 E CA 0.839 57.194 56.400 -0.076 0.000 0.832 25 E CB 0.018 29.653 29.700 -0.109 0.000 0.756 25 E HN 0.432 nan 8.360 nan 0.000 0.491 26 K N -0.487 119.882 120.400 -0.051 0.000 2.417 26 K HA 0.106 4.426 4.320 -0.001 0.000 0.196 26 K C 0.838 177.513 176.600 0.126 0.000 1.023 26 K CA 0.407 56.707 56.287 0.022 0.000 1.122 26 K CB 0.841 33.341 32.500 0.000 0.000 0.850 26 K HN 0.225 nan 8.250 nan 0.000 0.521 27 G N 0.755 109.613 108.800 0.097 0.000 2.176 27 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.253 27 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.253 27 G C -0.039 174.923 174.900 0.102 0.000 0.979 27 G CA -0.221 44.921 45.100 0.070 0.000 0.641 27 G HN 0.304 nan 8.290 nan 0.000 0.530 28 Y N 0.927 121.224 120.300 -0.005 0.000 2.511 28 Y HA 0.389 4.939 4.550 -0.001 0.000 0.347 28 Y C 1.204 177.115 175.900 0.019 0.000 1.257 28 Y CA 0.390 58.506 58.100 0.026 0.000 1.469 28 Y CB 0.488 38.969 38.460 0.033 0.000 1.353 28 Y HN 0.173 nan 8.280 nan 0.000 0.617 29 E N 1.195 121.531 120.200 0.226 0.000 2.134 29 E HA 0.363 4.713 4.350 -0.001 0.000 0.278 29 E C -1.467 175.246 176.600 0.188 0.000 0.959 29 E CA -0.539 55.945 56.400 0.139 0.000 0.783 29 E CB 1.380 31.177 29.700 0.161 0.000 1.095 29 E HN 0.247 nan 8.360 nan 0.000 0.399 30 V N 5.063 125.004 119.914 0.045 0.000 2.357 30 V HA 0.266 4.385 4.120 -0.001 0.000 0.284 30 V C -0.920 175.143 176.094 -0.052 0.000 1.018 30 V CA -0.676 61.659 62.300 0.058 0.000 0.841 30 V CB 0.259 32.084 31.823 0.002 0.000 0.991 30 V HN 0.591 nan 8.190 nan 0.000 0.437 31 Y N 2.557 122.896 120.300 0.064 0.000 2.361 31 Y HA 0.778 5.328 4.550 -0.000 0.000 0.332 31 Y C 0.817 176.748 175.900 0.051 0.000 1.101 31 Y CA -0.191 57.938 58.100 0.049 0.000 1.137 31 Y CB 2.280 40.774 38.460 0.055 0.000 1.207 31 Y HN 0.723 nan 8.280 nan 0.000 0.463 32 G N 0.394 109.292 108.800 0.162 0.000 2.680 32 G HA2 0.798 4.758 3.960 -0.001 0.000 0.290 32 G HA3 0.798 4.758 3.960 -0.001 0.000 0.290 32 G C -1.943 173.023 174.900 0.110 0.000 1.355 32 G CA -0.924 44.246 45.100 0.116 0.000 0.903 32 G HN 0.785 nan 8.290 nan 0.000 0.474 33 A N 0.319 123.201 122.820 0.104 0.000 2.517 33 A HA 0.743 5.062 4.320 -0.001 0.000 0.297 33 A C -1.886 175.758 177.584 0.100 0.000 1.050 33 A CA -0.523 51.580 52.037 0.111 0.000 0.694 33 A CB 2.285 21.360 19.000 0.125 0.000 1.277 33 A HN 0.643 nan 8.150 nan 0.000 0.400 34 D N 0.785 121.247 120.400 0.103 0.000 2.859 34 D HA 0.571 5.210 4.640 -0.001 0.000 0.223 34 D C 1.128 177.487 176.300 0.098 0.000 1.218 34 D CA 0.194 54.248 54.000 0.090 0.000 0.850 34 D CB 2.047 42.888 40.800 0.068 0.000 1.656 34 D HN 0.618 nan 8.370 nan 0.000 0.484 35 R N 2.094 122.647 120.500 0.088 0.000 2.092 35 R HA 0.047 4.387 4.340 -0.001 0.000 0.231 35 R C 1.532 177.877 176.300 0.075 0.000 1.119 35 R CA 2.012 58.157 56.100 0.076 0.000 0.970 35 R CB -1.399 28.945 30.300 0.073 0.000 0.864 35 R HN 0.595 nan 8.270 nan 0.000 0.440 36 R N 2.112 122.665 120.500 0.087 0.000 2.357 36 R HA 0.430 4.769 4.340 -0.001 0.000 0.330 36 R C 0.612 176.969 176.300 0.095 0.000 1.102 36 R CA 0.306 56.462 56.100 0.094 0.000 0.974 36 R CB -0.930 29.440 30.300 0.117 0.000 1.002 36 R HN 0.955 nan 8.270 nan 0.000 0.463 37 S N 0.799 116.548 115.700 0.081 0.000 2.786 37 S HA 0.962 5.432 4.470 -0.001 0.000 0.307 37 S C 0.687 175.330 174.600 0.072 0.000 1.121 37 S CA 0.019 58.270 58.200 0.086 0.000 0.975 37 S CB 1.866 65.115 63.200 0.082 0.000 1.220 37 S HN 2.170 nan 8.310 nan 0.000 0.550 38 G N 0.482 109.321 108.800 0.065 0.000 2.293 38 G HA2 0.075 4.035 3.960 -0.001 0.000 0.282 38 G HA3 0.075 4.035 3.960 -0.001 0.000 0.282 38 G C -0.233 174.697 174.900 0.049 0.000 1.299 38 G CA 0.055 45.174 45.100 0.031 0.000 1.018 38 G HN 0.986 nan 8.290 nan 0.000 0.478 39 E N -0.968 119.226 120.200 -0.011 0.000 2.472 39 E HA 0.358 4.708 4.350 -0.001 0.000 0.196 39 E C 0.562 177.400 176.600 0.396 0.000 1.033 39 E CA 0.326 56.770 56.400 0.075 0.000 0.886 39 E CB 0.157 29.827 29.700 -0.050 0.000 0.944 39 E HN 0.237 nan 8.360 nan 0.000 0.492 40 F N 0.211 120.209 119.950 0.079 0.000 2.746 40 F HA 0.521 5.048 4.527 -0.000 0.000 0.320 40 F C 1.850 177.792 175.800 0.238 0.000 1.097 40 F CA -0.752 57.313 58.000 0.110 0.000 1.195 40 F CB 0.253 39.267 39.000 0.022 0.000 1.056 40 F HN 0.135 nan 8.300 nan 0.000 0.562 41 A N -0.376 122.662 122.820 0.364 0.000 1.933 41 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 41 A C 2.031 179.759 177.584 0.239 0.000 1.175 41 A CA 1.850 54.072 52.037 0.308 0.000 0.628 41 A CB -0.681 18.428 19.000 0.182 0.000 0.814 41 A HN 0.141 nan 8.150 nan 0.000 0.444 42 S N 0.190 115.997 115.700 0.178 0.000 2.743 42 S HA 0.006 4.476 4.470 -0.001 0.000 0.230 42 S C 1.171 175.793 174.600 0.035 0.000 0.950 42 S CA 0.002 58.233 58.200 0.051 0.000 0.976 42 S CB -0.581 62.647 63.200 0.046 0.000 0.779 42 S HN 0.871 nan 8.310 nan 0.000 0.487 43 W N 2.258 123.563 121.300 0.008 0.000 2.350 43 W HA -0.104 4.556 4.660 -0.001 0.000 0.289 43 W C 1.122 177.606 176.519 -0.059 0.000 1.215 43 W CA 0.491 57.815 57.345 -0.034 0.000 1.236 43 W CB -0.743 28.686 29.460 -0.052 0.000 1.130 43 W HN 0.310 nan 8.180 nan 0.000 0.541 44 R N 0.735 120.661 120.500 -0.955 0.000 2.115 44 R HA -0.015 4.325 4.340 -0.001 0.000 0.226 44 R C 2.504 178.534 176.300 -0.451 0.000 1.100 44 R CA 1.440 56.970 56.100 -0.949 0.000 0.980 44 R CB -0.458 29.202 30.300 -1.066 0.000 0.875 44 R HN 0.281 nan 8.270 nan 0.000 0.445 45 L N 0.593 121.633 121.223 -0.306 0.000 2.109 45 L HA -0.118 4.222 4.340 -0.001 0.000 0.207 45 L C 2.196 178.999 176.870 -0.111 0.000 1.086 45 L CA 1.271 56.001 54.840 -0.184 0.000 0.760 45 L CB -0.290 41.692 42.059 -0.129 0.000 0.910 45 L HN 0.114 nan 8.230 nan 0.000 0.437 46 K N 0.278 120.640 120.400 -0.065 0.000 2.025 46 K HA -0.216 4.104 4.320 -0.001 0.000 0.207 46 K C 1.903 178.494 176.600 -0.015 0.000 1.049 46 K CA 1.295 57.574 56.287 -0.014 0.000 0.933 46 K CB -0.115 32.407 32.500 0.037 0.000 0.714 46 K HN 0.236 nan 8.250 nan 0.000 0.438 47 E N 0.849 121.040 120.200 -0.015 0.000 2.472 47 E HA -0.110 4.240 4.350 -0.001 0.000 0.200 47 E C 1.252 177.834 176.600 -0.031 0.000 1.046 47 E CA 0.468 56.870 56.400 0.004 0.000 0.871 47 E CB 0.166 29.898 29.700 0.053 0.000 0.806 47 E HN 0.238 nan 8.360 nan 0.000 0.533 48 L N -1.403 119.777 121.223 -0.072 0.000 2.766 48 L HA 0.309 4.649 4.340 -0.001 0.000 0.242 48 L C 1.114 177.960 176.870 -0.040 0.000 1.136 48 L CA 0.203 55.009 54.840 -0.057 0.000 0.933 48 L CB 0.793 42.787 42.059 -0.109 0.000 1.241 48 L HN 0.226 nan 8.230 nan 0.000 0.522 49 G N 2.140 110.916 108.800 -0.040 0.000 2.246 49 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.273 49 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.273 49 G C 0.587 175.464 174.900 -0.038 0.000 1.055 49 G CA 0.656 45.738 45.100 -0.030 0.000 0.851 49 G HN 0.591 nan 8.290 nan 0.000 0.500 50 I N -4.552 115.986 120.570 -0.054 0.000 4.050 50 I HA 0.439 4.609 4.170 -0.001 0.000 0.327 50 I C 1.324 177.405 176.117 -0.060 0.000 1.473 50 I CA -0.032 61.233 61.300 -0.059 0.000 1.124 50 I CB 0.270 38.226 38.000 -0.073 0.000 1.129 50 I HN 0.105 nan 8.210 nan 0.000 0.428 51 E N 2.259 122.428 120.200 -0.051 0.000 2.130 51 E HA -0.187 4.163 4.350 -0.001 0.000 0.196 51 E C 0.952 177.528 176.600 -0.040 0.000 0.998 51 E CA 1.392 57.766 56.400 -0.043 0.000 0.806 51 E CB 0.078 29.764 29.700 -0.024 0.000 0.738 51 E HN 0.611 nan 8.360 nan 0.000 0.459 52 N N 0.663 119.341 118.700 -0.036 0.000 2.322 52 N HA -0.033 4.707 4.740 -0.001 0.000 0.194 52 N C -0.005 175.475 175.510 -0.051 0.000 1.126 52 N CA 0.416 53.444 53.050 -0.037 0.000 0.845 52 N CB 0.481 38.953 38.487 -0.026 0.000 0.976 52 N HN 0.117 nan 8.380 nan 0.000 0.475 53 D N 0.077 120.442 120.400 -0.059 0.000 2.433 53 D HA 0.129 4.769 4.640 -0.001 0.000 0.211 53 D C -0.093 176.151 176.300 -0.094 0.000 1.114 53 D CA 0.203 54.162 54.000 -0.068 0.000 0.837 53 D CB 1.453 42.220 40.800 -0.055 0.000 0.984 53 D HN -0.109 nan 8.370 nan 0.000 0.505 54 V N 1.229 121.083 119.914 -0.099 0.000 2.487 54 V HA 0.231 4.350 4.120 -0.001 0.000 0.298 54 V C 0.108 176.115 176.094 -0.146 0.000 1.028 54 V CA -0.914 61.313 62.300 -0.122 0.000 0.860 54 V CB 2.527 34.297 31.823 -0.088 0.000 0.991 54 V HN -0.224 nan 8.190 nan 0.000 0.427 55 K N 5.116 125.367 120.400 -0.249 0.000 2.285 55 K HA 0.463 4.782 4.320 -0.001 0.000 0.286 55 K C -0.722 175.823 176.600 -0.092 0.000 1.072 55 K CA -0.407 55.733 56.287 -0.244 0.000 0.913 55 K CB 0.758 32.923 32.500 -0.558 0.000 1.067 55 K HN 0.420 nan 8.250 nan 0.000 0.479 56 I N 6.356 126.897 120.570 -0.048 0.000 2.325 56 I HA 0.280 4.450 4.170 -0.001 0.000 0.291 56 I C 0.467 176.564 176.117 -0.033 0.000 1.019 56 I CA -0.471 60.821 61.300 -0.015 0.000 1.302 56 I CB 0.268 38.254 38.000 -0.023 0.000 1.401 56 I HN 0.555 nan 8.210 nan 0.000 0.485 57 I N 3.049 123.626 120.570 0.011 0.000 3.067 57 I HA 0.524 4.694 4.170 -0.001 0.000 0.312 57 I C -0.612 175.506 176.117 0.001 0.000 1.073 57 I CA -0.981 60.297 61.300 -0.037 0.000 1.016 57 I CB 2.057 40.100 38.000 0.071 0.000 1.227 57 I HN 0.391 nan 8.210 nan 0.000 0.456 58 H N 3.783 122.889 119.070 0.061 0.000 2.594 58 H HA 0.586 5.141 4.556 -0.001 0.000 0.304 58 H C -0.697 174.660 175.328 0.049 0.000 1.068 58 H CA -0.532 55.547 56.048 0.052 0.000 1.308 58 H CB 1.257 31.043 29.762 0.041 0.000 1.409 58 H HN 0.459 nan 8.280 nan 0.000 0.460 59 M N 4.011 123.721 119.600 0.182 0.000 2.215 59 M HA 0.143 4.623 4.480 -0.001 0.000 0.251 59 M C -2.012 174.351 176.300 0.105 0.000 0.987 59 M CA -0.583 54.789 55.300 0.120 0.000 1.025 59 M CB 1.337 34.000 32.600 0.104 0.000 2.064 59 M HN 0.546 nan 8.290 nan 0.000 0.473 60 D N 3.914 124.365 120.400 0.084 0.000 2.198 60 D HA 0.199 4.839 4.640 -0.001 0.000 0.245 60 D C 0.644 176.990 176.300 0.077 0.000 1.079 60 D CA -0.405 53.638 54.000 0.072 0.000 0.854 60 D CB 1.689 42.518 40.800 0.049 0.000 1.148 60 D HN 0.650 nan 8.370 nan 0.000 0.456 61 L N 3.577 124.846 121.223 0.077 0.000 2.450 61 L HA -0.090 4.250 4.340 -0.001 0.000 0.224 61 L C 1.963 178.870 176.870 0.062 0.000 1.149 61 L CA 1.078 55.964 54.840 0.076 0.000 0.816 61 L CB -0.286 41.816 42.059 0.073 0.000 0.932 61 L HN 0.537 nan 8.230 nan 0.000 0.449 62 L N -1.804 119.451 121.223 0.054 0.000 2.554 62 L HA 0.097 4.436 4.340 -0.001 0.000 0.225 62 L C 0.635 177.542 176.870 0.062 0.000 1.104 62 L CA -0.040 54.824 54.840 0.040 0.000 0.866 62 L CB 0.161 42.235 42.059 0.026 0.000 1.047 62 L HN 0.030 nan 8.230 nan 0.000 0.468 63 E N -0.146 120.103 120.200 0.083 0.000 2.042 63 E HA 0.058 4.407 4.350 -0.001 0.000 0.260 63 E C 0.688 177.386 176.600 0.164 0.000 0.975 63 E CA -0.340 56.119 56.400 0.100 0.000 0.799 63 E CB 0.321 30.060 29.700 0.065 0.000 1.131 63 E HN 0.070 nan 8.360 nan 0.000 0.423 64 F N 2.977 122.924 119.950 -0.004 0.000 2.065 64 F HA -0.264 4.263 4.527 -0.001 0.000 0.298 64 F C 2.158 177.954 175.800 -0.006 0.000 1.112 64 F CA 2.164 60.159 58.000 -0.009 0.000 1.212 64 F CB -0.647 38.345 39.000 -0.013 0.000 0.975 64 F HN 0.550 nan 8.300 nan 0.000 0.476 65 S N -0.465 115.233 115.700 -0.003 0.000 2.383 65 S HA -0.297 4.173 4.470 -0.001 0.000 0.229 65 S C 2.067 176.610 174.600 -0.094 0.000 1.030 65 S CA 1.473 59.599 58.200 -0.123 0.000 1.002 65 S CB -1.367 61.809 63.200 -0.039 0.000 0.829 65 S HN 0.712 nan 8.310 nan 0.000 0.467 66 N N 1.228 119.916 118.700 -0.020 0.000 2.142 66 N HA -0.054 4.686 4.740 -0.001 0.000 0.186 66 N C 1.876 177.379 175.510 -0.011 0.000 1.023 66 N CA 1.424 54.475 53.050 0.001 0.000 0.852 66 N CB -0.229 38.281 38.487 0.038 0.000 0.998 66 N HN 0.497 nan 8.380 nan 0.000 0.424 67 I N 1.096 121.663 120.570 -0.004 0.000 2.179 67 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 67 I C 2.227 178.295 176.117 -0.082 0.000 1.088 67 I CA 0.954 62.253 61.300 -0.002 0.000 1.357 67 I CB -0.281 37.761 38.000 0.069 0.000 1.051 67 I HN 0.179 nan 8.210 nan 0.000 0.409 68 I N 0.475 120.919 120.570 -0.209 0.000 2.127 68 I HA -0.321 3.849 4.170 -0.001 0.000 0.241 68 I C 2.818 178.848 176.117 -0.146 0.000 1.075 68 I CA 1.539 62.689 61.300 -0.251 0.000 1.334 68 I CB -0.435 37.315 38.000 -0.416 0.000 1.040 68 I HN 0.153 nan 8.210 nan 0.000 0.405 69 R N 0.031 120.461 120.500 -0.117 0.000 2.091 69 R HA -0.159 4.180 4.340 -0.001 0.000 0.238 69 R C 2.343 178.607 176.300 -0.059 0.000 1.136 69 R CA 2.109 58.164 56.100 -0.074 0.000 0.959 69 R CB -0.672 29.599 30.300 -0.049 0.000 0.856 69 R HN 0.386 nan 8.270 nan 0.000 0.437 70 T N 1.515 116.042 114.554 -0.045 0.000 2.684 70 T HA -0.121 4.229 4.350 -0.001 0.000 0.267 70 T C 1.843 176.506 174.700 -0.061 0.000 1.036 70 T CA 1.187 63.265 62.100 -0.036 0.000 1.148 70 T CB -0.099 68.769 68.868 -0.001 0.000 0.863 70 T HN 0.074 nan 8.240 nan 0.000 0.436 71 I N 1.580 122.116 120.570 -0.057 0.000 2.226 71 I HA -0.108 4.062 4.170 -0.001 0.000 0.245 71 I C 2.439 178.513 176.117 -0.072 0.000 1.100 71 I CA 1.354 62.619 61.300 -0.059 0.000 1.374 71 I CB -1.289 36.680 38.000 -0.052 0.000 1.057 71 I HN 0.420 nan 8.210 nan 0.000 0.413 72 E N 0.759 120.915 120.200 -0.073 0.000 2.058 72 E HA -0.269 4.080 4.350 -0.001 0.000 0.194 72 E C 2.223 178.781 176.600 -0.070 0.000 0.997 72 E CA 1.392 57.752 56.400 -0.067 0.000 0.801 72 E CB -0.142 29.519 29.700 -0.066 0.000 0.746 72 E HN 0.427 nan 8.360 nan 0.000 0.450 73 K N 0.799 121.154 120.400 -0.076 0.000 2.031 73 K HA -0.095 4.224 4.320 -0.001 0.000 0.205 73 K C 2.074 178.590 176.600 -0.140 0.000 1.049 73 K CA 0.969 57.207 56.287 -0.083 0.000 0.939 73 K CB 0.194 32.656 32.500 -0.065 0.000 0.717 73 K HN -0.040 nan 8.250 nan 0.000 0.438 74 V N 1.128 120.920 119.914 -0.203 0.000 2.591 74 V HA -0.105 4.015 4.120 -0.001 0.000 0.249 74 V C 0.220 176.165 176.094 -0.248 0.000 1.053 74 V CA 0.641 62.716 62.300 -0.375 0.000 1.068 74 V CB -0.265 31.277 31.823 -0.468 0.000 0.689 74 V HN 0.458 nan 8.190 nan 0.000 0.462 75 Q N -0.511 119.207 119.800 -0.137 0.000 2.447 75 Q HA -0.162 4.178 4.340 -0.001 0.000 0.348 75 Q C -2.163 173.802 176.000 -0.059 0.000 1.421 75 Q CA 0.620 56.376 55.803 -0.078 0.000 0.978 75 Q CB -1.695 27.006 28.738 -0.062 0.000 1.191 75 Q HN 0.482 nan 8.270 nan 0.000 0.371 76 P HA 0.127 nan 4.420 nan 0.000 0.274 76 P C 0.255 177.580 177.300 0.042 0.000 1.246 76 P CA -0.212 62.900 63.100 0.019 0.000 0.795 76 P CB 0.823 32.554 31.700 0.052 0.000 1.006 77 D N -0.208 120.237 120.400 0.074 0.000 2.379 77 D HA 0.066 4.706 4.640 -0.001 0.000 0.218 77 D C 0.068 176.409 176.300 0.068 0.000 1.006 77 D CA 1.012 55.044 54.000 0.053 0.000 0.893 77 D CB 0.790 41.616 40.800 0.043 0.000 1.019 77 D HN 0.509 nan 8.370 nan 0.000 0.503 78 E N 0.400 120.679 120.200 0.131 0.000 2.275 78 E HA 0.445 4.794 4.350 -0.001 0.000 0.270 78 E C -1.282 175.365 176.600 0.080 0.000 0.882 78 E CA -0.494 55.954 56.400 0.079 0.000 0.758 78 E CB 3.417 33.234 29.700 0.194 0.000 1.195 78 E HN -0.258 nan 8.360 nan 0.000 0.419 79 V N 3.447 123.344 119.914 -0.027 0.000 2.487 79 V HA 0.345 4.464 4.120 -0.001 0.000 0.298 79 V C -1.327 174.693 176.094 -0.122 0.000 1.028 79 V CA -0.766 61.587 62.300 0.089 0.000 0.860 79 V CB 0.783 32.768 31.823 0.269 0.000 0.991 79 V HN 0.611 nan 8.190 nan 0.000 0.427 80 Y N 2.785 123.154 120.300 0.114 0.000 2.345 80 Y HA 0.389 4.939 4.550 -0.000 0.000 0.331 80 Y C 0.512 176.465 175.900 0.087 0.000 0.959 80 Y CA -0.621 57.529 58.100 0.084 0.000 1.204 80 Y CB 1.226 39.722 38.460 0.060 0.000 1.135 80 Y HN 0.648 nan 8.280 nan 0.000 0.477 81 N N 4.516 123.276 118.700 0.100 0.000 2.663 81 N HA 0.190 4.929 4.740 -0.001 0.000 0.250 81 N C -0.329 175.269 175.510 0.146 0.000 1.129 81 N CA 0.153 53.288 53.050 0.142 0.000 0.995 81 N CB 0.164 38.750 38.487 0.165 0.000 1.324 81 N HN 0.729 nan 8.380 nan 0.000 0.512 82 L N 1.261 122.587 121.223 0.172 0.000 2.769 82 L HA 0.417 4.757 4.340 -0.001 0.000 0.240 82 L C 1.302 178.239 176.870 0.111 0.000 1.163 82 L CA -0.369 54.562 54.840 0.152 0.000 0.962 82 L CB -0.254 41.892 42.059 0.144 0.000 1.258 82 L HN 0.414 nan 8.230 nan 0.000 0.513 83 A N 1.082 123.967 122.820 0.108 0.000 3.188 83 A HA 0.673 4.993 4.320 -0.001 0.000 0.158 83 A C 0.824 178.461 177.584 0.088 0.000 1.832 83 A CA 0.680 52.772 52.037 0.093 0.000 1.046 83 A CB -0.371 18.688 19.000 0.098 0.000 1.770 83 A HN 0.525 nan 8.150 nan 0.000 0.817 84 A N -5.066 117.809 122.820 0.090 0.000 2.435 84 A HA 0.488 4.808 4.320 -0.001 0.000 0.686 84 A C 0.059 177.699 177.584 0.093 0.000 0.138 84 A CA 0.810 52.908 52.037 0.101 0.000 0.024 84 A CB -1.730 nan 19.000 nan 0.000 3.974 84 A HN 2.411 nan 8.150 nan 0.000 0.548 85 Q N 0.488 120.359 119.800 0.120 0.000 3.122 85 Q HA 0.692 5.032 4.340 -0.001 0.000 0.360 85 Q C 1.052 177.095 176.000 0.071 0.000 1.300 85 Q CA 1.195 57.078 55.803 0.132 0.000 0.982 85 Q CB -0.849 27.983 28.738 0.155 0.000 1.534 85 Q HN 2.666 nan 8.270 nan 0.000 0.474 86 S N 0.759 116.403 115.700 -0.094 0.000 3.418 86 S HA 0.380 4.850 4.470 -0.001 0.000 0.237 86 S C -0.134 173.978 174.600 -0.814 0.000 1.104 86 S CA 0.180 58.174 58.200 -0.344 0.000 1.206 86 S CB -0.883 62.184 63.200 -0.221 0.000 1.218 86 S HN 0.524 nan 8.310 nan 0.000 0.460 87 F N 0.153 119.911 119.950 -0.320 0.000 2.430 87 F HA 0.309 4.836 4.527 -0.001 0.000 0.362 87 F C 1.238 176.858 175.800 -0.300 0.000 1.103 87 F CA -1.140 56.693 58.000 -0.278 0.000 1.045 87 F CB 1.248 40.169 39.000 -0.130 0.000 1.276 87 F HN -0.025 nan 8.300 nan 0.000 0.444 88 V N 3.029 122.818 119.914 -0.209 0.000 2.250 88 V HA -0.315 3.805 4.120 -0.001 0.000 0.250 88 V C 2.393 178.561 176.094 0.123 0.000 1.060 88 V CA 2.589 64.848 62.300 -0.068 0.000 1.030 88 V CB -1.124 30.717 31.823 0.031 0.000 0.643 88 V HN 0.953 nan 8.190 nan 0.000 0.445 89 G N -0.129 108.781 108.800 0.184 0.000 2.514 89 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.217 89 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.217 89 G C 1.632 176.666 174.900 0.222 0.000 1.198 89 G CA 1.379 46.623 45.100 0.241 0.000 0.780 89 G HN 0.412 nan 8.290 nan 0.000 0.565 90 V N 2.027 122.017 119.914 0.127 0.000 2.594 90 V HA -0.192 3.928 4.120 -0.001 0.000 0.253 90 V C 3.179 179.329 176.094 0.094 0.000 1.069 90 V CA 2.158 64.513 62.300 0.091 0.000 1.082 90 V CB -0.506 31.352 31.823 0.059 0.000 0.680 90 V HN 0.642 nan 8.190 nan 0.000 0.469 91 S N -0.032 115.703 115.700 0.059 0.000 2.442 91 S HA -0.176 4.293 4.470 -0.001 0.000 0.236 91 S C 1.771 176.300 174.600 -0.117 0.000 1.007 91 S CA 1.362 59.540 58.200 -0.037 0.000 0.965 91 S CB -0.678 62.477 63.200 -0.075 0.000 0.773 91 S HN 0.492 nan 8.310 nan 0.000 0.504 92 F N 1.560 121.545 119.950 0.059 0.000 2.367 92 F HA 0.274 4.800 4.527 -0.001 0.000 0.298 92 F C 2.603 178.421 175.800 0.029 0.000 1.094 92 F CA 0.917 58.943 58.000 0.043 0.000 1.409 92 F CB -0.238 38.784 39.000 0.037 0.000 1.064 92 F HN 0.253 nan 8.300 nan 0.000 0.528 93 E N -0.195 120.114 120.200 0.181 0.000 2.400 93 E HA 0.038 4.387 4.350 -0.001 0.000 0.195 93 E C 0.352 176.990 176.600 0.063 0.000 1.012 93 E CA 0.521 56.985 56.400 0.107 0.000 0.875 93 E CB 0.130 29.878 29.700 0.081 0.000 0.859 93 E HN 0.337 nan 8.360 nan 0.000 0.498 94 Q N -0.307 119.524 119.800 0.051 0.000 2.632 94 Q HA 0.157 4.497 4.340 -0.001 0.000 0.352 94 Q C -2.077 173.930 176.000 0.013 0.000 0.821 94 Q CA -1.188 54.634 55.803 0.031 0.000 1.060 94 Q CB 1.469 30.228 28.738 0.035 0.000 1.429 94 Q HN 0.120 nan 8.270 nan 0.000 0.391 95 P HA -0.220 nan 4.420 nan 0.000 0.215 95 P C 1.145 178.424 177.300 -0.035 0.000 1.157 95 P CA 1.378 64.459 63.100 -0.032 0.000 0.874 95 P CB 0.356 32.039 31.700 -0.029 0.000 0.790 96 I N -1.114 119.440 120.570 -0.026 0.000 2.252 96 I HA -0.199 3.971 4.170 -0.001 0.000 0.245 96 I C 2.597 178.692 176.117 -0.037 0.000 1.102 96 I CA 0.814 62.091 61.300 -0.039 0.000 1.385 96 I CB -0.755 37.225 38.000 -0.032 0.000 1.064 96 I HN -0.101 nan 8.210 nan 0.000 0.414 97 L N 0.588 121.802 121.223 -0.015 0.000 2.083 97 L HA -0.180 4.160 4.340 -0.001 0.000 0.209 97 L C 2.426 179.295 176.870 -0.001 0.000 1.083 97 L CA 2.069 56.906 54.840 -0.005 0.000 0.752 97 L CB -0.887 41.179 42.059 0.013 0.000 0.899 97 L HN 0.167 nan 8.230 nan 0.000 0.433 98 T N -0.344 114.212 114.554 0.004 0.000 2.746 98 T HA -0.123 4.227 4.350 -0.001 0.000 0.267 98 T C 1.896 176.581 174.700 -0.025 0.000 1.039 98 T CA 1.293 63.405 62.100 0.020 0.000 1.142 98 T CB -0.476 68.411 68.868 0.032 0.000 0.866 98 T HN 0.513 nan 8.240 nan 0.000 0.444 99 A N 1.591 124.371 122.820 -0.067 0.000 1.930 99 A HA -0.075 4.245 4.320 -0.001 0.000 0.217 99 A C 2.300 179.799 177.584 -0.142 0.000 1.175 99 A CA 1.064 53.023 52.037 -0.129 0.000 0.627 99 A CB -0.331 18.576 19.000 -0.155 0.000 0.815 99 A HN 0.271 nan 8.150 nan 0.000 0.443 100 E N -0.112 120.028 120.200 -0.100 0.000 2.153 100 E HA -0.099 4.251 4.350 -0.001 0.000 0.194 100 E C 2.096 178.662 176.600 -0.058 0.000 0.988 100 E CA 1.346 57.692 56.400 -0.090 0.000 0.811 100 E CB -0.277 29.388 29.700 -0.059 0.000 0.746 100 E HN 0.458 nan 8.360 nan 0.000 0.466 101 V N 1.233 121.130 119.914 -0.028 0.000 2.436 101 V HA -0.098 4.022 4.120 -0.001 0.000 0.240 101 V C 1.584 177.684 176.094 0.010 0.000 1.040 101 V CA 1.406 63.710 62.300 0.006 0.000 1.052 101 V CB -0.208 31.636 31.823 0.036 0.000 0.707 101 V HN 0.049 nan 8.190 nan 0.000 0.469 102 D N 0.155 120.554 120.400 -0.003 0.000 2.323 102 D HA 0.133 4.773 4.640 -0.001 0.000 0.209 102 D C 1.717 178.004 176.300 -0.020 0.000 0.973 102 D CA 1.297 55.289 54.000 -0.014 0.000 0.874 102 D CB 0.555 41.326 40.800 -0.048 0.000 0.930 102 D HN 0.455 nan 8.370 nan 0.000 0.521 103 A N 0.556 123.344 122.820 -0.054 0.000 2.010 103 A HA 0.090 4.410 4.320 -0.001 0.000 0.210 103 A C 1.865 179.432 177.584 -0.028 0.000 1.479 103 A CA -0.039 51.980 52.037 -0.029 0.000 0.748 103 A CB -0.010 18.796 19.000 -0.323 0.000 1.125 103 A HN -0.017 nan 8.150 nan 0.000 0.522 104 I N 1.043 121.491 120.570 -0.204 0.000 2.546 104 I HA -0.090 4.080 4.170 -0.001 0.000 0.255 104 I C 2.538 178.622 176.117 -0.055 0.000 1.163 104 I CA 1.472 62.684 61.300 -0.147 0.000 1.457 104 I CB -1.993 35.884 38.000 -0.205 0.000 1.092 104 I HN 0.351 nan 8.210 nan 0.000 0.434 105 G N 1.087 109.870 108.800 -0.028 0.000 2.432 105 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.219 105 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.219 105 G C 1.809 176.721 174.900 0.021 0.000 1.135 105 G CA 0.874 45.978 45.100 0.007 0.000 0.767 105 G HN 0.296 nan 8.290 nan 0.000 0.550 106 V N 0.631 120.570 119.914 0.042 0.000 2.358 106 V HA -0.094 4.026 4.120 -0.001 0.000 0.246 106 V C 2.595 178.610 176.094 -0.131 0.000 1.047 106 V CA 1.463 63.784 62.300 0.035 0.000 1.035 106 V CB -0.458 31.425 31.823 0.099 0.000 0.658 106 V HN 0.353 nan 8.190 nan 0.000 0.452 107 L N 0.163 121.343 121.223 -0.072 0.000 2.141 107 L HA -0.043 4.296 4.340 -0.001 0.000 0.209 107 L C 2.508 179.247 176.870 -0.217 0.000 1.094 107 L CA 1.698 56.425 54.840 -0.189 0.000 0.763 107 L CB -0.681 41.382 42.059 0.006 0.000 0.908 107 L HN 0.163 nan 8.230 nan 0.000 0.437 108 R N -0.561 119.855 120.500 -0.140 0.000 2.075 108 R HA -0.071 4.269 4.340 -0.001 0.000 0.232 108 R C 2.239 178.586 176.300 0.079 0.000 1.126 108 R CA 1.812 57.877 56.100 -0.060 0.000 0.963 108 R CB -0.415 29.889 30.300 0.008 0.000 0.858 108 R HN 0.399 nan 8.270 nan 0.000 0.435 109 I N 0.882 121.419 120.570 -0.056 0.000 2.202 109 I HA -0.287 3.882 4.170 -0.001 0.000 0.242 109 I C 2.285 178.235 176.117 -0.279 0.000 1.091 109 I CA 1.314 62.545 61.300 -0.116 0.000 1.368 109 I CB -0.357 37.561 38.000 -0.137 0.000 1.058 109 I HN 0.132 nan 8.210 nan 0.000 0.410 110 L N 0.438 121.346 121.223 -0.525 0.000 2.042 110 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 110 L C 2.619 179.314 176.870 -0.291 0.000 1.076 110 L CA 1.449 55.923 54.840 -0.609 0.000 0.749 110 L CB -0.510 40.944 42.059 -1.008 0.000 0.893 110 L HN 0.234 nan 8.230 nan 0.000 0.432 111 E N 0.145 120.239 120.200 -0.176 0.000 2.150 111 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 111 E C 2.034 178.702 176.600 0.112 0.000 0.985 111 E CA 1.252 57.684 56.400 0.053 0.000 0.814 111 E CB -0.016 29.749 29.700 0.107 0.000 0.752 111 E HN 0.389 nan 8.360 nan 0.000 0.466 112 A N -0.027 122.864 122.820 0.117 0.000 2.016 112 A HA 0.018 4.338 4.320 -0.001 0.000 0.217 112 A C 2.129 179.688 177.584 -0.041 0.000 1.162 112 A CA 0.615 52.654 52.037 0.003 0.000 0.662 112 A CB -0.352 18.619 19.000 -0.049 0.000 0.812 112 A HN 0.308 nan 8.150 nan 0.000 0.450 113 L N -1.249 119.943 121.223 -0.052 0.000 2.072 113 L HA -0.085 4.255 4.340 -0.001 0.000 0.205 113 L C 2.776 179.624 176.870 -0.035 0.000 1.079 113 L CA 1.252 56.064 54.840 -0.048 0.000 0.752 113 L CB -0.447 41.571 42.059 -0.069 0.000 0.906 113 L HN 0.417 nan 8.230 nan 0.000 0.436 114 R N -0.461 120.016 120.500 -0.039 0.000 2.105 114 R HA -0.161 4.179 4.340 -0.001 0.000 0.239 114 R C 2.087 178.344 176.300 -0.072 0.000 1.135 114 R CA 1.979 58.036 56.100 -0.071 0.000 0.967 114 R CB -0.105 30.104 30.300 -0.152 0.000 0.861 114 R HN 0.272 nan 8.270 nan 0.000 0.442 115 T N -0.396 114.127 114.554 -0.052 0.000 2.937 115 T HA 0.004 4.354 4.350 -0.001 0.000 0.260 115 T C 1.650 176.321 174.700 -0.049 0.000 1.051 115 T CA 1.034 63.106 62.100 -0.048 0.000 1.141 115 T CB 0.240 69.086 68.868 -0.036 0.000 0.879 115 T HN 0.027 nan 8.240 nan 0.000 0.459 116 V N 0.295 120.178 119.914 -0.053 0.000 2.575 116 V HA 0.260 4.379 4.120 -0.001 0.000 0.242 116 V C 1.035 177.107 176.094 -0.037 0.000 1.045 116 V CA 0.732 63.001 62.300 -0.052 0.000 1.065 116 V CB -0.044 31.739 31.823 -0.067 0.000 0.717 116 V HN 0.229 nan 8.190 nan 0.000 0.467 117 K N 0.681 121.064 120.400 -0.029 0.000 3.088 117 K HA 0.234 4.553 4.320 -0.001 0.000 0.193 117 K C -2.282 174.317 176.600 -0.002 0.000 1.176 117 K CA -1.124 55.153 56.287 -0.016 0.000 0.907 117 K CB 1.682 34.172 32.500 -0.015 0.000 1.139 117 K HN 0.067 nan 8.250 nan 0.000 0.597 118 P HA -0.179 nan 4.420 nan 0.000 0.224 118 P C 0.246 177.572 177.300 0.043 0.000 1.142 118 P CA 1.177 64.285 63.100 0.014 0.000 0.778 118 P CB 0.191 31.892 31.700 0.001 0.000 0.764 119 D N -1.303 119.118 120.400 0.035 0.000 2.325 119 D HA 0.004 4.644 4.640 -0.001 0.000 0.225 119 D C -0.105 176.221 176.300 0.042 0.000 1.096 119 D CA -0.077 53.948 54.000 0.043 0.000 0.844 119 D CB -0.987 39.825 40.800 0.021 0.000 0.925 119 D HN -0.048 nan 8.370 nan 0.000 0.513 120 T N 0.959 115.546 114.554 0.055 0.000 2.832 120 T HA 0.172 4.521 4.350 -0.001 0.000 0.296 120 T C 0.410 175.181 174.700 0.119 0.000 0.968 120 T CA -0.472 61.666 62.100 0.064 0.000 1.107 120 T CB 1.479 70.386 68.868 0.064 0.000 0.916 120 T HN -0.005 nan 8.240 nan 0.000 0.517 121 K N 1.993 122.443 120.400 0.082 0.000 2.270 121 K HA 0.417 4.736 4.320 -0.001 0.000 0.276 121 K C -0.817 175.914 176.600 0.219 0.000 1.023 121 K CA -0.357 56.025 56.287 0.159 0.000 0.955 121 K CB 0.663 33.118 32.500 -0.075 0.000 0.975 121 K HN 0.489 nan 8.250 nan 0.000 0.471 122 F N 2.932 122.953 119.950 0.119 0.000 2.547 122 F HA 0.278 4.805 4.527 -0.000 0.000 0.316 122 F C -1.539 174.286 175.800 0.041 0.000 1.121 122 F CA -1.065 56.949 58.000 0.025 0.000 0.911 122 F CB 1.105 40.116 39.000 0.018 0.000 1.179 122 F HN 0.457 nan 8.300 nan 0.000 0.443 123 Y N 5.526 125.241 120.300 -0.974 0.000 2.341 123 Y HA 0.561 5.111 4.550 -0.000 0.000 0.338 123 Y C -1.195 174.098 175.900 -1.011 0.000 0.965 123 Y CA -0.699 56.971 58.100 -0.718 0.000 1.108 123 Y CB 1.258 39.482 38.460 -0.393 0.000 1.180 123 Y HN 0.667 nan 8.280 nan 0.000 0.458 124 Q N 5.001 124.005 119.800 -1.328 0.000 2.307 124 Q HA 0.644 4.984 4.340 -0.001 0.000 0.262 124 Q C -1.280 174.188 176.000 -0.886 0.000 0.961 124 Q CA -0.616 54.677 55.803 -0.850 0.000 0.882 124 Q CB 1.620 30.149 28.738 -0.349 0.000 1.264 124 Q HN 0.796 nan 8.270 nan 0.000 0.446 125 A N 4.024 126.589 122.820 -0.424 0.000 2.906 125 A HA 0.443 4.762 4.320 -0.001 0.000 0.289 125 A C -0.127 177.386 177.584 -0.119 0.000 1.675 125 A CA -0.201 51.748 52.037 -0.147 0.000 1.372 125 A CB -0.435 18.628 19.000 0.105 0.000 1.091 125 A HN 0.733 nan 8.150 nan 0.000 0.579 126 S N 0.259 115.855 115.700 -0.173 0.000 2.661 126 S HA 0.635 5.105 4.470 -0.001 0.000 0.265 126 S C 0.561 175.092 174.600 -0.114 0.000 1.225 126 S CA -0.093 58.000 58.200 -0.179 0.000 0.986 126 S CB 1.143 64.209 63.200 -0.223 0.000 1.008 126 S HN 0.836 nan 8.310 nan 0.000 0.565 127 T N -0.750 113.687 114.554 -0.194 0.000 2.900 127 T HA 0.336 4.685 4.350 -0.001 0.000 0.303 127 T C 0.956 175.490 174.700 -0.277 0.000 1.142 127 T CA -0.198 61.825 62.100 -0.128 0.000 1.007 127 T CB 1.109 69.969 68.868 -0.014 0.000 1.156 127 T HN 0.530 nan 8.240 nan 0.000 0.490 128 S N 1.783 117.275 115.700 -0.347 0.000 2.500 128 S HA -0.047 4.423 4.470 -0.001 0.000 0.239 128 S C 1.358 175.800 174.600 -0.263 0.000 0.989 128 S CA 0.650 58.495 58.200 -0.591 0.000 0.951 128 S CB -0.296 61.913 63.200 -1.652 0.000 0.759 128 S HN 0.714 nan 8.310 nan 0.000 0.523 129 E N 1.527 121.634 120.200 -0.155 0.000 2.265 129 E HA -0.010 4.339 4.350 -0.001 0.000 0.196 129 E C 1.747 178.310 176.600 -0.061 0.000 0.996 129 E CA 0.854 57.245 56.400 -0.015 0.000 0.832 129 E CB -0.377 29.414 29.700 0.153 0.000 0.756 129 E HN 0.719 nan 8.360 nan 0.000 0.491 130 M N -0.708 118.738 119.600 -0.256 0.000 2.374 130 M HA -0.086 4.393 4.480 -0.001 0.000 0.264 130 M C 1.564 177.849 176.300 -0.025 0.000 1.067 130 M CA 0.973 56.089 55.300 -0.306 0.000 1.103 130 M CB -0.274 31.866 32.600 -0.766 0.000 1.402 130 M HN 0.005 nan 8.290 nan 0.000 0.444 131 F N 0.535 120.599 119.950 0.190 0.000 2.293 131 F HA 0.140 4.666 4.527 -0.000 0.000 0.297 131 F C 2.227 178.121 175.800 0.157 0.000 1.089 131 F CA 0.718 58.836 58.000 0.198 0.000 1.377 131 F CB -1.409 37.651 39.000 0.100 0.000 1.051 131 F HN 0.288 nan 8.300 nan 0.000 0.511 132 G N 0.398 109.356 108.800 0.263 0.000 2.693 132 G HA2 -0.467 3.493 3.960 -0.001 0.000 0.354 132 G HA3 -0.467 3.493 3.960 -0.001 0.000 0.354 132 G C 0.741 175.718 174.900 0.128 0.000 1.207 132 G CA 0.723 45.937 45.100 0.189 0.000 0.958 132 G HN 0.381 nan 8.290 nan 0.000 0.560 133 K N 1.690 122.108 120.400 0.030 0.000 2.021 133 K HA 0.354 4.674 4.320 -0.001 0.000 0.238 133 K C 1.080 177.651 176.600 -0.047 0.000 1.149 133 K CA 0.108 56.311 56.287 -0.140 0.000 1.105 133 K CB -0.626 31.551 32.500 -0.538 0.000 1.246 133 K HN 0.979 nan 8.250 nan 0.000 0.307 134 V N 1.988 121.920 119.914 0.030 0.000 2.717 134 V HA -0.121 3.999 4.120 -0.001 0.000 0.302 134 V C 0.842 176.939 176.094 0.004 0.000 1.097 134 V CA 0.165 62.489 62.300 0.040 0.000 1.262 134 V CB 0.752 32.573 31.823 -0.003 0.000 0.846 134 V HN 0.716 nan 8.190 nan 0.000 0.485 135 Q N 2.889 122.709 119.800 0.033 0.000 2.398 135 Q HA 0.259 4.599 4.340 -0.001 0.000 0.204 135 Q C 0.370 176.358 176.000 -0.019 0.000 0.932 135 Q CA 0.846 56.664 55.803 0.025 0.000 0.916 135 Q CB 0.541 29.326 28.738 0.080 0.000 1.024 135 Q HN 0.994 nan 8.270 nan 0.000 0.504 136 E N -0.124 120.040 120.200 -0.061 0.000 2.356 136 E HA 0.546 4.895 4.350 -0.001 0.000 0.275 136 E C -0.972 175.564 176.600 -0.107 0.000 0.904 136 E CA -0.428 55.924 56.400 -0.080 0.000 0.757 136 E CB 2.516 32.159 29.700 -0.094 0.000 1.232 136 E HN -0.061 nan 8.360 nan 0.000 0.442 137 I N 3.060 123.577 120.570 -0.089 0.000 2.468 137 I HA 0.320 4.490 4.170 -0.001 0.000 0.285 137 I C -1.956 174.107 176.117 -0.089 0.000 1.039 137 I CA -1.745 59.499 61.300 -0.092 0.000 1.074 137 I CB 1.413 39.371 38.000 -0.069 0.000 1.228 137 I HN 0.399 nan 8.210 nan 0.000 0.436 138 P HA 0.303 nan 4.420 nan 0.000 0.286 138 P C -1.197 175.986 177.300 -0.195 0.000 1.293 138 P CA -0.459 62.555 63.100 -0.143 0.000 0.770 138 P CB 0.706 32.317 31.700 -0.148 0.000 1.206 139 Q N -0.462 119.172 119.800 -0.277 0.000 2.293 139 Q HA 0.532 4.872 4.340 -0.001 0.000 0.261 139 Q C 0.199 176.002 176.000 -0.327 0.000 0.960 139 Q CA -0.346 55.179 55.803 -0.462 0.000 0.882 139 Q CB 1.620 29.749 28.738 -1.014 0.000 1.275 139 Q HN 0.586 nan 8.270 nan 0.000 0.445 140 T N -2.087 112.326 114.554 -0.235 0.000 2.883 140 T HA 0.377 4.727 4.350 -0.001 0.000 0.284 140 T C 0.473 175.188 174.700 0.025 0.000 1.041 140 T CA -0.775 61.282 62.100 -0.073 0.000 1.007 140 T CB 0.848 69.680 68.868 -0.060 0.000 1.220 140 T HN 0.400 nan 8.240 nan 0.000 0.552 141 E N 0.079 120.313 120.200 0.058 0.000 2.267 141 E HA -0.044 4.306 4.350 -0.001 0.000 0.197 141 E C 1.611 178.198 176.600 -0.022 0.000 0.998 141 E CA 1.192 57.626 56.400 0.058 0.000 0.830 141 E CB -0.250 29.454 29.700 0.007 0.000 0.751 141 E HN 0.612 nan 8.360 nan 0.000 0.491 142 K N -0.092 120.286 120.400 -0.038 0.000 2.426 142 K HA 0.101 4.420 4.320 -0.001 0.000 0.193 142 K C 0.038 176.585 176.600 -0.090 0.000 1.028 142 K CA 0.210 56.465 56.287 -0.054 0.000 1.047 142 K CB 0.443 32.923 32.500 -0.032 0.000 0.821 142 K HN -0.035 nan 8.250 nan 0.000 0.513 143 T N 3.917 118.403 114.554 -0.114 0.000 2.853 143 T HA 0.103 4.453 4.350 -0.001 0.000 0.298 143 T C -2.473 172.125 174.700 -0.170 0.000 0.978 143 T CA -1.151 60.875 62.100 -0.124 0.000 1.152 143 T CB 0.757 69.485 68.868 -0.234 0.000 0.914 143 T HN -0.073 nan 8.240 nan 0.000 0.539 144 P HA 0.111 nan 4.420 nan 0.000 0.265 144 P C -0.378 176.933 177.300 0.019 0.000 1.193 144 P CA -0.116 62.961 63.100 -0.038 0.000 0.765 144 P CB 0.239 31.981 31.700 0.071 0.000 0.823 145 F N 2.184 122.265 119.950 0.219 0.000 2.406 145 F HA 0.319 4.846 4.527 -0.001 0.000 0.327 145 F C 0.626 176.554 175.800 0.213 0.000 1.153 145 F CA 0.366 58.463 58.000 0.161 0.000 1.218 145 F CB 0.353 39.352 39.000 -0.001 0.000 1.215 145 F HN 0.305 nan 8.300 nan 0.000 0.570 146 Y N 3.294 123.768 120.300 0.290 0.000 2.532 146 Y HA 0.238 4.788 4.550 -0.000 0.000 0.318 146 Y C -2.614 173.369 175.900 0.139 0.000 1.138 146 Y CA -2.275 55.935 58.100 0.184 0.000 1.306 146 Y CB 0.677 39.229 38.460 0.153 0.000 1.106 146 Y HN 0.314 nan 8.280 nan 0.000 0.588 147 P HA 0.086 nan 4.420 nan 0.000 0.268 147 P C -0.461 176.986 177.300 0.245 0.000 1.205 147 P CA 0.158 63.360 63.100 0.170 0.000 0.771 147 P CB 1.043 32.765 31.700 0.036 0.000 0.858 148 R N 0.861 121.490 120.500 0.216 0.000 2.629 148 R HA 0.280 4.620 4.340 -0.001 0.000 0.386 148 R C 0.108 176.552 176.300 0.240 0.000 1.071 148 R CA -0.174 56.074 56.100 0.246 0.000 1.104 148 R CB 0.349 30.791 30.300 0.236 0.000 1.370 148 R HN 0.669 nan 8.270 nan 0.000 0.574 149 S N -1.766 113.994 115.700 0.100 0.000 2.565 149 S HA 0.287 4.756 4.470 -0.001 0.000 0.274 149 S C -2.736 171.741 174.600 -0.206 0.000 1.144 149 S CA -1.118 56.993 58.200 -0.148 0.000 0.849 149 S CB 2.502 65.615 63.200 -0.146 0.000 1.103 149 S HN -0.281 nan 8.310 nan 0.000 0.455 150 P HA -0.151 nan 4.420 nan 0.000 0.217 150 P C 1.119 178.353 177.300 -0.111 0.000 1.151 150 P CA 1.348 64.322 63.100 -0.210 0.000 0.849 150 P CB -0.182 31.368 31.700 -0.250 0.000 0.787 151 Y N 0.485 120.659 120.300 -0.211 0.000 2.145 151 Y HA -0.182 4.368 4.550 -0.000 0.000 0.286 151 Y C 2.327 178.169 175.900 -0.097 0.000 1.145 151 Y CA 1.801 59.828 58.100 -0.121 0.000 1.148 151 Y CB -1.019 37.386 38.460 -0.091 0.000 0.981 151 Y HN -0.118 nan 8.280 nan 0.000 0.507 152 A N -0.310 122.455 122.820 -0.091 0.000 1.902 152 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 152 A C 2.297 179.758 177.584 -0.205 0.000 1.181 152 A CA 2.143 54.072 52.037 -0.180 0.000 0.623 152 A CB -1.348 17.655 19.000 0.005 0.000 0.818 152 A HN 0.370 nan 8.150 nan 0.000 0.443 153 V N -0.180 119.660 119.914 -0.123 0.000 2.358 153 V HA -0.222 3.898 4.120 -0.001 0.000 0.246 153 V C 3.030 179.072 176.094 -0.086 0.000 1.047 153 V CA 1.853 64.103 62.300 -0.083 0.000 1.035 153 V CB -1.295 30.497 31.823 -0.052 0.000 0.658 153 V HN 0.616 nan 8.190 nan 0.000 0.452 154 A N -0.337 122.401 122.820 -0.137 0.000 1.877 154 A HA -0.194 4.126 4.320 -0.001 0.000 0.216 154 A C 2.294 179.811 177.584 -0.111 0.000 1.186 154 A CA 1.619 53.583 52.037 -0.122 0.000 0.620 154 A CB -0.457 18.452 19.000 -0.151 0.000 0.822 154 A HN 0.369 nan 8.150 nan 0.000 0.443 155 K N -0.632 119.596 120.400 -0.287 0.000 2.152 155 K HA -0.130 4.190 4.320 -0.001 0.000 0.206 155 K C 1.844 178.301 176.600 -0.238 0.000 1.048 155 K CA 1.204 57.300 56.287 -0.318 0.000 0.933 155 K CB -0.737 31.432 32.500 -0.552 0.000 0.721 155 K HN 0.452 nan 8.250 nan 0.000 0.447 156 L N 0.479 121.565 121.223 -0.227 0.000 2.083 156 L HA -0.119 4.221 4.340 -0.001 0.000 0.209 156 L C 2.128 179.024 176.870 0.044 0.000 1.083 156 L CA 1.421 56.130 54.840 -0.218 0.000 0.752 156 L CB -0.674 41.305 42.059 -0.133 0.000 0.899 156 L HN 0.099 nan 8.230 nan 0.000 0.433 157 F N 0.123 120.054 119.950 -0.033 0.000 2.102 157 F HA -0.032 4.495 4.527 -0.001 0.000 0.298 157 F C 2.219 178.024 175.800 0.007 0.000 1.105 157 F CA 1.709 59.728 58.000 0.031 0.000 1.239 157 F CB -0.814 38.172 39.000 -0.023 0.000 0.991 157 F HN 0.125 nan 8.300 nan 0.000 0.474 158 G N -1.257 107.674 108.800 0.218 0.000 2.442 158 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.219 158 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.219 158 G C 1.395 176.260 174.900 -0.059 0.000 1.141 158 G CA 1.359 46.512 45.100 0.088 0.000 0.763 158 G HN 0.583 nan 8.290 nan 0.000 0.554 159 H N -1.254 117.673 119.070 -0.238 0.000 2.307 159 H HA -0.037 4.519 4.556 -0.000 0.000 0.303 159 H C 2.306 177.440 175.328 -0.322 0.000 1.073 159 H CA 1.603 57.428 56.048 -0.372 0.000 1.338 159 H CB -0.331 29.042 29.762 -0.648 0.000 1.389 159 H HN 0.466 nan 8.280 nan 0.000 0.503 160 W N -0.303 120.814 121.300 -0.304 0.000 2.388 160 W HA -0.073 4.587 4.660 -0.000 0.000 0.294 160 W C 2.264 178.577 176.519 -0.344 0.000 1.212 160 W CA 0.415 57.565 57.345 -0.325 0.000 1.271 160 W CB -0.090 29.242 29.460 -0.212 0.000 1.126 160 W HN 0.270 nan 8.180 nan 0.000 0.535 161 I N 0.293 120.732 120.570 -0.218 0.000 2.394 161 I HA -0.235 3.935 4.170 -0.001 0.000 0.251 161 I C 2.183 178.255 176.117 -0.075 0.000 1.136 161 I CA 1.816 62.966 61.300 -0.250 0.000 1.425 161 I CB -0.828 36.863 38.000 -0.515 0.000 1.079 161 I HN -0.190 nan 8.210 nan 0.000 0.425 162 T N -0.441 114.038 114.554 -0.126 0.000 2.777 162 T HA -0.104 4.246 4.350 -0.001 0.000 0.266 162 T C 2.042 176.714 174.700 -0.047 0.000 1.040 162 T CA 1.638 63.704 62.100 -0.056 0.000 1.141 162 T CB -0.318 68.516 68.868 -0.057 0.000 0.868 162 T HN 0.166 nan 8.240 nan 0.000 0.444 163 V N 2.466 122.282 119.914 -0.164 0.000 2.295 163 V HA -0.197 3.923 4.120 -0.001 0.000 0.246 163 V C 2.459 178.557 176.094 0.007 0.000 1.049 163 V CA 1.649 63.876 62.300 -0.121 0.000 1.024 163 V CB -0.690 31.051 31.823 -0.137 0.000 0.648 163 V HN 0.597 nan 8.190 nan 0.000 0.447 164 N N -0.837 117.899 118.700 0.059 0.000 2.104 164 N HA -0.229 4.510 4.740 -0.001 0.000 0.190 164 N C 1.957 177.476 175.510 0.015 0.000 1.024 164 N CA 1.721 54.788 53.050 0.029 0.000 0.853 164 N CB -0.174 38.331 38.487 0.030 0.000 1.008 164 N HN 0.595 nan 8.380 nan 0.000 0.424 165 Y N 0.780 121.068 120.300 -0.021 0.000 2.352 165 Y HA -0.063 4.487 4.550 -0.001 0.000 0.292 165 Y C 2.756 178.691 175.900 0.060 0.000 1.136 165 Y CA 0.800 58.957 58.100 0.095 0.000 1.227 165 Y CB 0.010 38.537 38.460 0.111 0.000 0.991 165 Y HN 0.096 nan 8.280 nan 0.000 0.545 166 R N 0.736 121.306 120.500 0.116 0.000 2.073 166 R HA -0.134 4.206 4.340 -0.001 0.000 0.229 166 R C 1.643 177.928 176.300 -0.025 0.000 1.120 166 R CA 1.755 57.874 56.100 0.031 0.000 0.967 166 R CB -0.102 30.173 30.300 -0.041 0.000 0.862 166 R HN 0.341 nan 8.270 nan 0.000 0.436 167 E N -0.346 119.820 120.200 -0.056 0.000 2.158 167 E HA -0.050 4.300 4.350 -0.001 0.000 0.191 167 E C 1.712 178.218 176.600 -0.156 0.000 0.982 167 E CA 0.874 57.221 56.400 -0.088 0.000 0.823 167 E CB 0.186 29.844 29.700 -0.070 0.000 0.766 167 E HN 0.460 nan 8.360 nan 0.000 0.468 168 A N 0.211 122.868 122.820 -0.272 0.000 1.911 168 A HA -0.026 4.294 4.320 -0.001 0.000 0.212 168 A C 1.116 178.358 177.584 -0.569 0.000 1.189 168 A CA 0.660 52.396 52.037 -0.500 0.000 0.639 168 A CB -0.138 18.387 19.000 -0.791 0.000 0.839 168 A HN 0.196 nan 8.150 nan 0.000 0.449 169 Y N -0.931 119.269 120.300 -0.167 0.000 2.507 169 Y HA 0.253 4.802 4.550 -0.001 0.000 0.254 169 Y C 0.727 176.600 175.900 -0.044 0.000 1.171 169 Y CA -0.595 57.432 58.100 -0.122 0.000 1.238 169 Y CB -0.546 37.815 38.460 -0.165 0.000 1.148 169 Y HN 0.460 nan 8.280 nan 0.000 0.525 170 N N 0.660 119.393 118.700 0.054 0.000 2.716 170 N HA -0.227 4.513 4.740 -0.001 0.000 0.250 170 N C -0.647 174.928 175.510 0.108 0.000 1.033 170 N CA 0.491 53.575 53.050 0.056 0.000 0.727 170 N CB -0.741 37.773 38.487 0.045 0.000 0.950 170 N HN 0.295 nan 8.380 nan 0.000 0.541 171 M N -0.175 119.512 119.600 0.145 0.000 2.314 171 M HA 0.214 4.694 4.480 -0.001 0.000 0.342 171 M C 0.228 176.637 176.300 0.180 0.000 1.171 171 M CA -0.640 54.771 55.300 0.185 0.000 1.098 171 M CB 0.692 33.427 32.600 0.224 0.000 1.559 171 M HN 0.159 nan 8.290 nan 0.000 0.459 172 F N 2.497 122.502 119.950 0.091 0.000 2.494 172 F HA 0.438 4.965 4.527 -0.001 0.000 0.351 172 F C -0.227 175.643 175.800 0.117 0.000 1.205 172 F CA -0.298 57.751 58.000 0.082 0.000 1.125 172 F CB -0.007 39.029 39.000 0.060 0.000 1.268 172 F HN 0.533 nan 8.300 nan 0.000 0.593 173 A N 5.397 128.231 122.820 0.023 0.000 2.359 173 A HA 0.667 4.987 4.320 -0.001 0.000 0.303 173 A C -1.258 176.299 177.584 -0.046 0.000 1.066 173 A CA -0.546 51.573 52.037 0.137 0.000 0.730 173 A CB 0.537 19.662 19.000 0.209 0.000 1.211 173 A HN 0.675 nan 8.150 nan 0.000 0.439 174 C N 0.966 120.252 119.300 -0.024 0.000 2.493 174 C HA 0.841 5.301 4.460 -0.001 0.000 0.326 174 C C 0.693 175.559 174.990 -0.207 0.000 1.200 174 C CA -0.466 58.509 59.018 -0.070 0.000 1.739 174 C CB 1.480 29.291 27.740 0.119 0.000 2.300 174 C HN 0.865 nan 8.230 nan 0.000 0.500 175 S N 1.028 116.618 115.700 -0.182 0.000 2.707 175 S HA 0.654 5.123 4.470 -0.001 0.000 0.312 175 S C -0.220 174.321 174.600 -0.099 0.000 1.116 175 S CA -0.188 57.869 58.200 -0.238 0.000 1.078 175 S CB 0.480 63.593 63.200 -0.145 0.000 0.997 175 S HN 1.073 nan 8.310 nan 0.000 0.477 176 G N 4.565 113.249 108.800 -0.193 0.000 2.329 176 G HA2 0.513 4.473 3.960 -0.001 0.000 0.309 176 G HA3 0.513 4.473 3.960 -0.001 0.000 0.309 176 G C -0.202 174.731 174.900 0.055 0.000 1.110 176 G CA -0.644 44.522 45.100 0.111 0.000 0.923 176 G HN 0.814 nan 8.290 nan 0.000 0.430 177 I N 3.655 124.280 120.570 0.092 0.000 2.241 177 I HA 0.117 4.286 4.170 -0.001 0.000 0.294 177 I C -0.544 175.717 176.117 0.239 0.000 1.145 177 I CA -0.474 60.880 61.300 0.089 0.000 1.261 177 I CB 0.389 38.467 38.000 0.130 0.000 1.475 177 I HN 0.049 nan 8.210 nan 0.000 0.533 178 L N 5.980 127.329 121.223 0.210 0.000 2.312 178 L HA 0.446 4.785 4.340 -0.001 0.000 0.281 178 L C -0.036 177.099 176.870 0.442 0.000 1.070 178 L CA 0.201 55.246 54.840 0.342 0.000 0.805 178 L CB 0.425 42.633 42.059 0.247 0.000 1.174 178 L HN 0.243 nan 8.230 nan 0.000 0.434 179 F N 0.664 120.829 119.950 0.359 0.000 2.375 179 F HA 0.296 4.822 4.527 -0.000 0.000 0.317 179 F C 1.002 177.050 175.800 0.413 0.000 1.124 179 F CA -0.911 57.289 58.000 0.333 0.000 1.050 179 F CB 0.561 39.728 39.000 0.279 0.000 1.314 179 F HN 0.451 nan 8.300 nan 0.000 0.511 180 N N 0.989 119.921 118.700 0.387 0.000 2.217 180 N HA -0.052 4.688 4.740 -0.001 0.000 0.268 180 N C -1.071 174.585 175.510 0.243 0.000 1.290 180 N CA 0.574 53.752 53.050 0.213 0.000 0.831 180 N CB -0.136 38.435 38.487 0.140 0.000 1.057 180 N HN 0.392 nan 8.380 nan 0.000 0.481 181 H N 0.004 119.028 119.070 -0.078 0.000 2.840 181 H HA 0.455 5.011 4.556 -0.001 0.000 0.340 181 H C -0.864 174.389 175.328 -0.126 0.000 1.004 181 H CA -0.852 55.002 56.048 -0.324 0.000 1.288 181 H CB 0.879 30.124 29.762 -0.862 0.000 1.607 181 H HN 0.368 nan 8.280 nan 0.000 0.522 182 E N 1.935 122.162 120.200 0.046 0.000 2.239 182 E HA 0.604 4.954 4.350 -0.001 0.000 0.261 182 E C 0.105 176.801 176.600 0.159 0.000 1.016 182 E CA -0.825 55.608 56.400 0.054 0.000 0.882 182 E CB 2.301 32.048 29.700 0.077 0.000 1.190 182 E HN 0.806 nan 8.360 nan 0.000 0.415 183 S N -1.589 114.215 115.700 0.173 0.000 2.643 183 S HA 0.310 4.780 4.470 -0.001 0.000 0.266 183 S C -2.654 172.087 174.600 0.235 0.000 1.130 183 S CA -0.950 57.419 58.200 0.281 0.000 0.817 183 S CB 1.135 64.527 63.200 0.321 0.000 1.107 183 S HN 0.105 nan 8.310 nan 0.000 0.471 184 P HA 0.213 nan 4.420 nan 0.000 0.226 184 P C 1.008 178.434 177.300 0.211 0.000 1.153 184 P CA 0.603 63.829 63.100 0.211 0.000 0.777 184 P CB -0.053 31.769 31.700 0.204 0.000 0.794 185 L N -1.943 119.374 121.223 0.157 0.000 2.558 185 L HA 0.114 4.453 4.340 -0.001 0.000 0.225 185 L C 1.287 178.211 176.870 0.090 0.000 1.128 185 L CA -0.347 54.510 54.840 0.028 0.000 0.868 185 L CB -0.338 41.536 42.059 -0.308 0.000 1.006 185 L HN -0.106 nan 8.230 nan 0.000 0.454 186 R N 1.608 122.177 120.500 0.115 0.000 2.758 186 R HA 0.117 4.457 4.340 -0.001 0.000 0.263 186 R C 0.336 176.775 176.300 0.232 0.000 1.010 186 R CA 0.280 56.434 56.100 0.089 0.000 1.114 186 R CB 0.318 30.645 30.300 0.045 0.000 0.985 186 R HN 0.084 nan 8.270 nan 0.000 0.439 187 G N 3.998 113.011 108.800 0.354 0.000 2.403 187 G HA2 0.174 4.134 3.960 -0.001 0.000 0.259 187 G HA3 0.174 4.134 3.960 -0.001 0.000 0.259 187 G C 1.084 176.187 174.900 0.339 0.000 1.244 187 G CA -0.679 44.667 45.100 0.411 0.000 0.849 187 G HN 0.630 nan 8.290 nan 0.000 0.532 188 I N 1.670 122.323 120.570 0.139 0.000 2.367 188 I HA -0.229 3.941 4.170 -0.001 0.000 0.256 188 I C 2.379 178.522 176.117 0.043 0.000 1.132 188 I CA 1.334 62.660 61.300 0.043 0.000 1.397 188 I CB -0.848 37.105 38.000 -0.078 0.000 1.074 188 I HN 0.566 nan 8.210 nan 0.000 0.435 189 E N 0.336 120.534 120.200 -0.003 0.000 2.160 189 E HA -0.140 4.210 4.350 -0.001 0.000 0.195 189 E C 0.551 177.003 176.600 -0.247 0.000 0.991 189 E CA 0.693 56.992 56.400 -0.168 0.000 0.810 189 E CB -0.386 29.157 29.700 -0.262 0.000 0.742 189 E HN 0.330 nan 8.360 nan 0.000 0.466 190 F N -0.051 119.945 119.950 0.077 0.000 2.418 190 F HA 0.019 4.546 4.527 -0.001 0.000 0.341 190 F C 1.719 177.515 175.800 -0.006 0.000 1.120 190 F CA -0.677 57.352 58.000 0.048 0.000 1.232 190 F CB 0.621 39.645 39.000 0.040 0.000 1.175 190 F HN -0.285 nan 8.300 nan 0.000 0.569 191 V N 0.363 120.371 119.914 0.157 0.000 2.317 191 V HA -0.359 3.760 4.120 -0.001 0.000 0.251 191 V C 2.250 178.264 176.094 -0.132 0.000 1.065 191 V CA 2.495 64.804 62.300 0.015 0.000 1.049 191 V CB -1.713 30.150 31.823 0.067 0.000 0.651 191 V HN 1.029 nan 8.190 nan 0.000 0.450 192 T N -1.052 113.350 114.554 -0.253 0.000 2.622 192 T HA -0.274 4.076 4.350 -0.001 0.000 0.266 192 T C 2.065 176.706 174.700 -0.099 0.000 1.047 192 T CA 1.476 63.246 62.100 -0.549 0.000 1.159 192 T CB -0.418 68.097 68.868 -0.589 0.000 0.863 192 T HN 0.254 nan 8.240 nan 0.000 0.422 193 R N 1.438 121.964 120.500 0.043 0.000 2.096 193 R HA 0.083 4.423 4.340 -0.001 0.000 0.235 193 R C 2.572 178.948 176.300 0.127 0.000 1.127 193 R CA 1.404 57.573 56.100 0.115 0.000 0.968 193 R CB -0.750 29.626 30.300 0.128 0.000 0.861 193 R HN 0.623 nan 8.270 nan 0.000 0.440 194 K N 0.546 120.995 120.400 0.081 0.000 2.032 194 K HA -0.134 4.186 4.320 -0.001 0.000 0.209 194 K C 2.146 178.792 176.600 0.076 0.000 1.048 194 K CA 1.480 57.809 56.287 0.070 0.000 0.927 194 K CB -0.169 32.328 32.500 -0.006 0.000 0.712 194 K HN 0.066 nan 8.250 nan 0.000 0.441 195 I N 0.949 121.551 120.570 0.053 0.000 2.076 195 I HA -0.330 3.840 4.170 -0.001 0.000 0.237 195 I C 2.663 178.848 176.117 0.115 0.000 1.059 195 I CA 2.047 63.401 61.300 0.090 0.000 1.317 195 I CB -0.805 37.292 38.000 0.162 0.000 1.037 195 I HN 0.460 nan 8.210 nan 0.000 0.398 196 T N -1.273 113.386 114.554 0.175 0.000 2.684 196 T HA -0.309 4.040 4.350 -0.001 0.000 0.267 196 T C 1.958 176.738 174.700 0.134 0.000 1.036 196 T CA 1.475 63.661 62.100 0.144 0.000 1.148 196 T CB -0.977 67.990 68.868 0.165 0.000 0.863 196 T HN 0.344 nan 8.240 nan 0.000 0.436 197 Y N 2.132 122.450 120.300 0.029 0.000 2.274 197 Y HA -0.025 4.525 4.550 -0.000 0.000 0.290 197 Y C 2.724 178.623 175.900 -0.002 0.000 1.145 197 Y CA 0.957 59.060 58.100 0.005 0.000 1.203 197 Y CB -0.531 37.929 38.460 0.000 0.000 0.984 197 Y HN 0.277 nan 8.280 nan 0.000 0.533 198 S N -0.022 115.668 115.700 -0.017 0.000 2.357 198 S HA -0.111 4.359 4.470 -0.001 0.000 0.221 198 S C 2.067 176.597 174.600 -0.117 0.000 1.031 198 S CA 1.290 59.434 58.200 -0.095 0.000 0.982 198 S CB -0.490 62.694 63.200 -0.027 0.000 0.853 198 S HN 0.422 nan 8.310 nan 0.000 0.458 199 L N 1.378 122.543 121.223 -0.096 0.000 2.079 199 L HA -0.143 4.197 4.340 -0.001 0.000 0.210 199 L C 2.782 179.635 176.870 -0.027 0.000 1.081 199 L CA 1.207 55.955 54.840 -0.154 0.000 0.752 199 L CB -0.733 41.230 42.059 -0.160 0.000 0.896 199 L HN 0.315 nan 8.230 nan 0.000 0.433 200 A N 0.208 123.015 122.820 -0.022 0.000 1.902 200 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 200 A C 2.390 179.972 177.584 -0.003 0.000 1.181 200 A CA 1.523 53.567 52.037 0.010 0.000 0.623 200 A CB -0.433 18.511 19.000 -0.093 0.000 0.818 200 A HN 0.338 nan 8.150 nan 0.000 0.443 201 R N -0.805 119.601 120.500 -0.158 0.000 2.193 201 R HA 0.157 4.497 4.340 -0.001 0.000 0.213 201 R C 1.808 178.117 176.300 0.016 0.000 1.055 201 R CA 0.964 56.984 56.100 -0.133 0.000 0.995 201 R CB -0.260 29.870 30.300 -0.283 0.000 0.893 201 R HN 0.567 nan 8.270 nan 0.000 0.459 202 I N 0.689 121.278 120.570 0.032 0.000 2.277 202 I HA -0.232 3.937 4.170 -0.001 0.000 0.243 202 I C 2.519 178.782 176.117 0.243 0.000 1.094 202 I CA 1.039 62.392 61.300 0.087 0.000 1.393 202 I CB -0.220 37.769 38.000 -0.018 0.000 1.078 202 I HN 0.095 nan 8.210 nan 0.000 0.417 203 K N 1.036 121.671 120.400 0.393 0.000 2.063 203 K HA -0.207 4.113 4.320 -0.001 0.000 0.208 203 K C 1.400 178.041 176.600 0.069 0.000 1.048 203 K CA 1.776 58.281 56.287 0.364 0.000 0.928 203 K CB -0.164 32.584 32.500 0.413 0.000 0.713 203 K HN 0.307 nan 8.250 nan 0.000 0.442 204 Y N 0.038 120.364 120.300 0.043 0.000 2.537 204 Y HA 0.160 4.710 4.550 -0.000 0.000 0.303 204 Y C 1.331 177.230 175.900 -0.001 0.000 1.176 204 Y CA 0.074 58.176 58.100 0.004 0.000 1.273 204 Y CB 0.490 38.942 38.460 -0.014 0.000 1.110 204 Y HN 0.392 nan 8.280 nan 0.000 0.518 205 G N 0.084 108.946 108.800 0.103 0.000 2.205 205 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.269 205 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.269 205 G C 0.901 175.833 174.900 0.053 0.000 0.977 205 G CA 0.820 45.957 45.100 0.061 0.000 0.652 205 G HN 0.404 nan 8.290 nan 0.000 0.539 206 L N -0.088 121.172 121.223 0.061 0.000 2.362 206 L HA 0.282 4.622 4.340 -0.001 0.000 0.219 206 L C 1.440 178.310 176.870 -0.001 0.000 1.134 206 L CA 1.935 56.787 54.840 0.020 0.000 0.807 206 L CB 0.021 42.075 42.059 -0.008 0.000 0.927 206 L HN 0.637 nan 8.230 nan 0.000 0.447 207 Q N -1.321 118.481 119.800 0.003 0.000 2.421 207 Q HA 0.168 4.508 4.340 -0.001 0.000 0.280 207 Q C -0.277 175.731 176.000 0.012 0.000 1.085 207 Q CA -0.654 55.145 55.803 -0.006 0.000 0.807 207 Q CB 1.916 30.630 28.738 -0.041 0.000 1.405 207 Q HN 0.152 nan 8.270 nan 0.000 0.419 208 D N 2.010 122.417 120.400 0.012 0.000 2.119 208 D HA 0.030 4.670 4.640 -0.001 0.000 0.231 208 D C -0.141 176.168 176.300 0.015 0.000 0.999 208 D CA 0.834 54.846 54.000 0.020 0.000 0.915 208 D CB 0.298 41.112 40.800 0.023 0.000 1.017 208 D HN 0.334 nan 8.370 nan 0.000 0.437 209 K N -0.950 119.459 120.400 0.014 0.000 2.349 209 K HA 0.555 4.875 4.320 -0.001 0.000 0.243 209 K C -1.227 175.374 176.600 0.002 0.000 1.058 209 K CA -1.015 55.277 56.287 0.008 0.000 0.871 209 K CB 2.060 34.578 32.500 0.029 0.000 1.337 209 K HN -0.012 nan 8.250 nan 0.000 0.469 210 L N 1.503 122.728 121.223 0.003 0.000 2.316 210 L HA 0.355 4.695 4.340 -0.001 0.000 0.280 210 L C -1.484 175.407 176.870 0.034 0.000 1.006 210 L CA -0.527 54.315 54.840 0.003 0.000 0.836 210 L CB 1.531 43.583 42.059 -0.013 0.000 1.221 210 L HN 0.283 nan 8.230 nan 0.000 0.418 211 V N 6.800 126.728 119.914 0.024 0.000 2.370 211 V HA 0.517 4.637 4.120 -0.001 0.000 0.279 211 V C 0.281 176.316 176.094 -0.099 0.000 1.029 211 V CA -0.338 61.997 62.300 0.060 0.000 0.870 211 V CB 1.092 33.025 31.823 0.184 0.000 0.984 211 V HN 0.694 nan 8.190 nan 0.000 0.451 212 L N 3.059 124.276 121.223 -0.010 0.000 2.250 212 L HA 0.836 5.175 4.340 -0.001 0.000 0.252 212 L C 0.992 177.934 176.870 0.121 0.000 1.054 212 L CA -0.602 54.180 54.840 -0.097 0.000 0.856 212 L CB 1.955 44.007 42.059 -0.013 0.000 1.443 212 L HN 0.689 nan 8.230 nan 0.000 0.427 213 G N -0.924 107.942 108.800 0.109 0.000 2.714 213 G HA2 0.055 4.014 3.960 -0.001 0.000 0.197 213 G HA3 0.055 4.014 3.960 -0.001 0.000 0.197 213 G C -0.291 174.710 174.900 0.169 0.000 1.449 213 G CA -0.417 44.827 45.100 0.240 0.000 1.065 213 G HN 0.538 nan 8.290 nan 0.000 0.575 214 N N 0.707 119.324 118.700 -0.138 0.000 2.414 214 N HA -0.001 4.739 4.740 -0.001 0.000 0.268 214 N C 1.322 176.791 175.510 -0.068 0.000 1.286 214 N CA 0.027 52.911 53.050 -0.278 0.000 0.896 214 N CB 0.608 38.644 38.487 -0.753 0.000 1.093 214 N HN 0.306 nan 8.380 nan 0.000 0.480 215 L N 2.846 124.071 121.223 0.003 0.000 2.622 215 L HA 0.019 4.359 4.340 -0.001 0.000 0.233 215 L C 1.253 178.081 176.870 -0.070 0.000 1.156 215 L CA 0.263 55.064 54.840 -0.065 0.000 0.866 215 L CB -0.213 41.721 42.059 -0.209 0.000 0.980 215 L HN 0.484 nan 8.230 nan 0.000 0.448 216 N N 0.550 119.216 118.700 -0.057 0.000 2.299 216 N HA 0.111 4.851 4.740 -0.001 0.000 0.187 216 N C 0.799 176.280 175.510 -0.048 0.000 1.099 216 N CA 0.126 53.147 53.050 -0.048 0.000 0.867 216 N CB 0.473 38.937 38.487 -0.039 0.000 0.974 216 N HN 0.149 nan 8.380 nan 0.000 0.477 217 A N 1.851 124.636 122.820 -0.059 0.000 2.537 217 A HA 0.020 4.340 4.320 -0.001 0.000 0.260 217 A C 0.252 177.795 177.584 -0.068 0.000 1.082 217 A CA 0.365 52.362 52.037 -0.067 0.000 0.765 217 A CB -0.146 18.820 19.000 -0.058 0.000 1.019 217 A HN 0.117 nan 8.150 nan 0.000 0.507 218 K N 2.773 123.106 120.400 -0.112 0.000 2.205 218 K HA 0.537 4.857 4.320 -0.001 0.000 0.279 218 K C -0.155 176.257 176.600 -0.313 0.000 1.027 218 K CA -0.367 55.817 56.287 -0.172 0.000 0.932 218 K CB 1.038 33.456 32.500 -0.136 0.000 1.032 218 K HN 0.644 nan 8.250 nan 0.000 0.466 219 R N 1.548 121.706 120.500 -0.569 0.000 2.698 219 R HA 0.154 4.493 4.340 -0.001 0.000 0.275 219 R C -1.343 174.523 176.300 -0.723 0.000 1.001 219 R CA -0.860 54.726 56.100 -0.855 0.000 0.896 219 R CB 1.755 31.007 30.300 -1.748 0.000 1.218 219 R HN 0.663 nan 8.270 nan 0.000 0.462 220 D N 2.422 122.588 120.400 -0.391 0.000 2.479 220 D HA 0.126 4.766 4.640 -0.001 0.000 0.218 220 D C -0.618 175.710 176.300 0.046 0.000 1.131 220 D CA -0.170 53.770 54.000 -0.100 0.000 0.916 220 D CB 0.413 41.239 40.800 0.044 0.000 1.022 220 D HN 0.264 nan 8.370 nan 0.000 0.515 221 W N 2.904 124.332 121.300 0.213 0.000 2.390 221 W HA 0.540 5.200 4.660 -0.001 0.000 0.312 221 W C 0.604 177.306 176.519 0.305 0.000 1.123 221 W CA -0.893 56.608 57.345 0.260 0.000 1.202 221 W CB 1.808 31.480 29.460 0.354 0.000 1.251 221 W HN 0.306 nan 8.180 nan 0.000 0.511 222 G N 1.736 110.797 108.800 0.435 0.000 2.788 222 G HA2 0.444 4.404 3.960 -0.001 0.000 0.293 222 G HA3 0.444 4.404 3.960 -0.001 0.000 0.293 222 G C -2.324 172.686 174.900 0.184 0.000 1.305 222 G CA -0.652 44.647 45.100 0.332 0.000 1.005 222 G HN 0.276 nan 8.290 nan 0.000 0.496 223 Y N 1.394 121.742 120.300 0.081 0.000 2.367 223 Y HA 0.505 5.055 4.550 -0.000 0.000 0.342 223 Y C 1.247 177.131 175.900 -0.027 0.000 0.979 223 Y CA -0.836 57.289 58.100 0.043 0.000 1.161 223 Y CB 1.161 39.676 38.460 0.093 0.000 1.155 223 Y HN 0.670 nan 8.280 nan 0.000 0.503 224 A N 7.597 130.241 122.820 -0.294 0.000 1.881 224 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 224 A C -0.498 176.852 177.584 -0.391 0.000 1.215 224 A CA 2.272 54.174 52.037 -0.225 0.000 0.648 224 A CB -1.886 17.115 19.000 0.002 0.000 0.832 224 A HN 0.720 nan 8.150 nan 0.000 0.455 225 P HA -0.175 nan 4.420 nan 0.000 0.217 225 P C 1.153 178.286 177.300 -0.277 0.000 1.151 225 P CA 1.752 64.333 63.100 -0.866 0.000 0.849 225 P CB -0.086 30.902 31.700 -1.187 0.000 0.787 226 E N -2.467 117.700 120.200 -0.056 0.000 2.152 226 E HA -0.156 4.193 4.350 -0.001 0.000 0.192 226 E C 1.662 178.569 176.600 0.512 0.000 0.983 226 E CA 0.734 57.327 56.400 0.323 0.000 0.818 226 E CB -0.333 29.650 29.700 0.472 0.000 0.758 226 E HN 0.324 nan 8.360 nan 0.000 0.467 227 Y N -0.172 120.166 120.300 0.063 0.000 2.220 227 Y HA -0.159 4.391 4.550 -0.001 0.000 0.291 227 Y C 2.416 178.180 175.900 -0.227 0.000 1.129 227 Y CA 0.878 58.894 58.100 -0.139 0.000 1.161 227 Y CB -0.803 37.449 38.460 -0.346 0.000 0.997 227 Y HN 0.004 nan 8.280 nan 0.000 0.522 228 V N -1.438 118.464 119.914 -0.020 0.000 2.626 228 V HA -0.193 3.927 4.120 -0.001 0.000 0.252 228 V C 1.914 177.939 176.094 -0.115 0.000 1.067 228 V CA 2.107 64.334 62.300 -0.122 0.000 1.081 228 V CB -0.619 31.142 31.823 -0.104 0.000 0.686 228 V HN 0.432 nan 8.190 nan 0.000 0.468 229 E N 1.222 121.415 120.200 -0.012 0.000 2.150 229 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 229 E C 2.163 178.831 176.600 0.113 0.000 0.985 229 E CA 1.368 57.824 56.400 0.093 0.000 0.814 229 E CB -0.206 29.600 29.700 0.175 0.000 0.752 229 E HN 0.710 nan 8.360 nan 0.000 0.466 230 A N 0.825 123.572 122.820 -0.121 0.000 1.969 230 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 230 A C 2.160 179.564 177.584 -0.300 0.000 1.169 230 A CA 1.278 53.051 52.037 -0.439 0.000 0.635 230 A CB -0.401 17.887 19.000 -1.187 0.000 0.810 230 A HN 0.265 nan 8.150 nan 0.000 0.445 231 M N -2.400 117.026 119.600 -0.290 0.000 2.086 231 M HA -0.166 4.314 4.480 -0.001 0.000 0.261 231 M C 2.154 178.402 176.300 -0.087 0.000 1.067 231 M CA 2.002 57.060 55.300 -0.403 0.000 1.116 231 M CB -0.479 31.684 32.600 -0.728 0.000 1.348 231 M HN 0.733 nan 8.290 nan 0.000 0.407 232 W N 1.491 122.686 121.300 -0.176 0.000 2.358 232 W HA -0.160 4.500 4.660 -0.001 0.000 0.303 232 W C 1.756 178.280 176.519 0.009 0.000 1.208 232 W CA 1.393 58.715 57.345 -0.038 0.000 1.274 232 W CB -0.366 29.018 29.460 -0.127 0.000 1.138 232 W HN 0.059 nan 8.180 nan 0.000 0.515 233 L N 0.195 121.346 121.223 -0.121 0.000 1.989 233 L HA -0.323 4.016 4.340 -0.001 0.000 0.211 233 L C 2.659 179.345 176.870 -0.306 0.000 1.071 233 L CA 2.134 56.777 54.840 -0.328 0.000 0.749 233 L CB -0.913 41.076 42.059 -0.116 0.000 0.890 233 L HN 0.047 nan 8.230 nan 0.000 0.431 234 M N -1.263 118.208 119.600 -0.215 0.000 2.082 234 M HA -0.288 4.191 4.480 -0.001 0.000 0.258 234 M C 2.236 178.600 176.300 0.107 0.000 1.069 234 M CA 1.760 57.013 55.300 -0.077 0.000 1.102 234 M CB -0.394 32.248 32.600 0.070 0.000 1.336 234 M HN 0.249 nan 8.290 nan 0.000 0.404 235 M N -0.337 119.302 119.600 0.065 0.000 2.460 235 M HA -0.114 4.366 4.480 -0.001 0.000 0.263 235 M C 1.306 177.540 176.300 -0.109 0.000 1.071 235 M CA 1.178 56.548 55.300 0.116 0.000 1.096 235 M CB -0.773 31.854 32.600 0.045 0.000 1.408 235 M HN 0.276 nan 8.290 nan 0.000 0.463 236 Q N -0.241 119.401 119.800 -0.263 0.000 2.319 236 Q HA 0.182 4.521 4.340 -0.001 0.000 0.202 236 Q C 0.336 176.256 176.000 -0.133 0.000 0.896 236 Q CA 0.217 55.827 55.803 -0.321 0.000 0.942 236 Q CB 0.222 28.574 28.738 -0.644 0.000 1.083 236 Q HN 0.441 nan 8.270 nan 0.000 0.510 237 Q N 0.635 120.458 119.800 0.037 0.000 2.368 237 Q HA 0.153 4.492 4.340 -0.001 0.000 0.237 237 Q C -1.460 174.669 176.000 0.214 0.000 0.987 237 Q CA -1.689 54.184 55.803 0.116 0.000 0.896 237 Q CB 0.158 28.993 28.738 0.162 0.000 1.241 237 Q HN -0.057 nan 8.270 nan 0.000 0.485 238 P HA -0.097 nan 4.420 nan 0.000 0.215 238 P C -0.186 177.272 177.300 0.263 0.000 1.153 238 P CA 1.410 64.604 63.100 0.157 0.000 0.853 238 P CB 0.484 32.239 31.700 0.091 0.000 0.788 239 E N -0.636 119.686 120.200 0.203 0.000 2.222 239 E HA 0.302 4.652 4.350 -0.001 0.000 0.267 239 E C -2.433 174.098 176.600 -0.116 0.000 0.884 239 E CA -2.505 53.944 56.400 0.082 0.000 0.764 239 E CB 1.542 31.254 29.700 0.021 0.000 1.169 239 E HN 0.077 nan 8.360 nan 0.000 0.413 240 P HA 0.245 nan 4.420 nan 0.000 0.272 240 P C -0.403 176.694 177.300 -0.339 0.000 1.240 240 P CA 0.043 62.634 63.100 -0.848 0.000 0.791 240 P CB 1.232 32.142 31.700 -1.316 0.000 0.978 241 D N -1.007 119.245 120.400 -0.245 0.000 2.827 241 D HA 0.220 4.860 4.640 -0.001 0.000 0.336 241 D C -1.783 174.303 176.300 -0.356 0.000 1.374 241 D CA -0.208 53.608 54.000 -0.307 0.000 0.794 241 D CB 1.025 41.592 40.800 -0.388 0.000 1.364 241 D HN 0.226 nan 8.370 nan 0.000 0.464 242 D N 0.205 120.288 120.400 -0.529 0.000 2.481 242 D HA 0.504 5.144 4.640 -0.001 0.000 0.244 242 D C -0.828 175.127 176.300 -0.576 0.000 1.057 242 D CA -0.064 53.730 54.000 -0.342 0.000 0.848 242 D CB 1.474 42.202 40.800 -0.120 0.000 1.388 242 D HN 0.251 nan 8.370 nan 0.000 0.475 243 Y N -0.642 119.672 120.300 0.022 0.000 2.492 243 Y HA 0.335 4.885 4.550 -0.000 0.000 0.346 243 Y C -0.065 175.851 175.900 0.027 0.000 0.997 243 Y CA -1.205 56.900 58.100 0.009 0.000 1.025 243 Y CB 1.850 40.284 38.460 -0.043 0.000 1.263 243 Y HN 0.013 nan 8.280 nan 0.000 0.454 244 V N 5.119 125.155 119.914 0.202 0.000 2.432 244 V HA 0.261 4.381 4.120 -0.001 0.000 0.271 244 V C -0.407 175.711 176.094 0.040 0.000 1.046 244 V CA -0.329 62.093 62.300 0.202 0.000 0.945 244 V CB 0.552 32.494 31.823 0.197 0.000 0.992 244 V HN 0.447 nan 8.190 nan 0.000 0.471 245 I N 5.525 126.085 120.570 -0.017 0.000 2.390 245 I HA 0.759 4.929 4.170 -0.001 0.000 0.283 245 I C 0.280 176.293 176.117 -0.174 0.000 1.016 245 I CA -0.058 61.004 61.300 -0.396 0.000 1.151 245 I CB 0.816 38.372 38.000 -0.739 0.000 1.293 245 I HN 0.704 nan 8.210 nan 0.000 0.458 246 A N 4.252 127.014 122.820 -0.097 0.000 2.568 246 A HA 0.679 4.999 4.320 -0.001 0.000 0.291 246 A C 0.657 178.384 177.584 0.238 0.000 1.159 246 A CA 0.185 52.278 52.037 0.094 0.000 0.679 246 A CB 1.167 19.911 19.000 -0.427 0.000 1.285 246 A HN 0.598 nan 8.150 nan 0.000 0.428 247 T N -3.482 111.226 114.554 0.258 0.000 3.044 247 T HA 0.418 4.768 4.350 -0.001 0.000 0.255 247 T C 1.491 176.233 174.700 0.070 0.000 1.073 247 T CA 1.450 63.683 62.100 0.221 0.000 1.125 247 T CB 0.076 69.106 68.868 0.272 0.000 0.908 247 T HN 2.692 nan 8.240 nan 0.000 0.480 248 G N 1.791 110.575 108.800 -0.027 0.000 2.175 248 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.244 248 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.244 248 G C -0.203 174.644 174.900 -0.089 0.000 0.982 248 G CA 0.232 45.279 45.100 -0.088 0.000 0.641 248 G HN 1.048 nan 8.290 nan 0.000 0.527 249 E N -0.190 119.962 120.200 -0.080 0.000 2.356 249 E HA 0.661 5.011 4.350 -0.001 0.000 0.275 249 E C -0.244 176.209 176.600 -0.246 0.000 0.904 249 E CA -0.394 55.914 56.400 -0.154 0.000 0.757 249 E CB 1.549 31.168 29.700 -0.135 0.000 1.232 249 E HN 0.441 nan 8.360 nan 0.000 0.442 250 T N -0.496 113.849 114.554 -0.350 0.000 2.952 250 T HA 0.532 4.881 4.350 -0.001 0.000 0.286 250 T C -0.336 173.947 174.700 -0.694 0.000 1.024 250 T CA -0.713 61.145 62.100 -0.403 0.000 1.029 250 T CB 1.281 69.989 68.868 -0.267 0.000 1.094 250 T HN 0.527 nan 8.240 nan 0.000 0.515 251 H N 0.086 119.021 119.070 -0.224 0.000 2.930 251 H HA 0.450 5.006 4.556 -0.001 0.000 0.371 251 H C -0.137 175.212 175.328 0.035 0.000 1.169 251 H CA -0.557 55.404 56.048 -0.144 0.000 1.157 251 H CB 2.018 31.465 29.762 -0.525 0.000 1.789 251 H HN 0.989 nan 8.280 nan 0.000 0.547 252 T N -1.579 113.130 114.554 0.259 0.000 2.904 252 T HA 0.187 4.537 4.350 -0.001 0.000 0.290 252 T C 1.538 176.506 174.700 0.448 0.000 1.018 252 T CA -0.668 61.567 62.100 0.225 0.000 1.075 252 T CB 0.885 69.824 68.868 0.118 0.000 0.986 252 T HN 0.241 nan 8.240 nan 0.000 0.523 253 V N 1.682 121.822 119.914 0.376 0.000 2.568 253 V HA -0.134 3.986 4.120 -0.001 0.000 0.253 253 V C 2.901 179.172 176.094 0.294 0.000 1.072 253 V CA 2.094 64.653 62.300 0.433 0.000 1.084 253 V CB -1.129 30.840 31.823 0.243 0.000 0.676 253 V HN 0.950 nan 8.190 nan 0.000 0.469 254 R N 0.398 120.984 120.500 0.143 0.000 2.062 254 R HA -0.186 4.154 4.340 -0.001 0.000 0.231 254 R C 2.300 178.735 176.300 0.225 0.000 1.136 254 R CA 1.970 58.068 56.100 -0.003 0.000 0.948 254 R CB -0.254 29.884 30.300 -0.269 0.000 0.845 254 R HN 0.588 nan 8.270 nan 0.000 0.430 255 E N -0.343 120.034 120.200 0.296 0.000 2.097 255 E HA -0.249 4.101 4.350 -0.001 0.000 0.196 255 E C 1.790 178.611 176.600 0.368 0.000 1.000 255 E CA 1.612 58.232 56.400 0.366 0.000 0.804 255 E CB -0.257 29.721 29.700 0.462 0.000 0.740 255 E HN 0.335 nan 8.360 nan 0.000 0.454 256 F N 0.826 120.964 119.950 0.312 0.000 2.134 256 F HA -0.234 4.292 4.527 -0.000 0.000 0.299 256 F C 2.170 177.995 175.800 0.041 0.000 1.097 256 F CA 1.090 59.153 58.000 0.105 0.000 1.264 256 F CB -0.004 38.960 39.000 -0.060 0.000 1.001 256 F HN -0.175 nan 8.300 nan 0.000 0.479 257 V N 0.268 120.402 119.914 0.367 0.000 2.307 257 V HA -0.275 3.844 4.120 -0.001 0.000 0.245 257 V C 2.116 178.343 176.094 0.222 0.000 1.045 257 V CA 2.194 64.677 62.300 0.305 0.000 1.024 257 V CB -0.729 31.341 31.823 0.413 0.000 0.651 257 V HN 0.334 nan 8.190 nan 0.000 0.449 258 E N 0.774 121.161 120.200 0.312 0.000 2.005 258 E HA -0.273 4.076 4.350 -0.001 0.000 0.198 258 E C 2.522 179.157 176.600 0.057 0.000 1.010 258 E CA 1.936 58.472 56.400 0.227 0.000 0.825 258 E CB -0.429 29.462 29.700 0.319 0.000 0.769 258 E HN 0.622 nan 8.360 nan 0.000 0.456 259 K N 1.025 121.415 120.400 -0.016 0.000 2.113 259 K HA -0.096 4.224 4.320 -0.001 0.000 0.208 259 K C 2.132 178.622 176.600 -0.182 0.000 1.047 259 K CA 1.751 57.956 56.287 -0.137 0.000 0.928 259 K CB -1.157 31.174 32.500 -0.281 0.000 0.716 259 K HN 0.259 nan 8.250 nan 0.000 0.446 260 A N 0.744 123.431 122.820 -0.223 0.000 1.897 260 A HA 0.344 4.664 4.320 -0.001 0.000 0.215 260 A C 2.814 180.361 177.584 -0.061 0.000 1.181 260 A CA 1.830 53.751 52.037 -0.193 0.000 0.620 260 A CB -0.819 18.061 19.000 -0.200 0.000 0.821 260 A HN 0.902 nan 8.150 nan 0.000 0.443 261 A N 0.255 123.058 122.820 -0.028 0.000 1.873 261 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 261 A C 2.107 179.775 177.584 0.140 0.000 1.193 261 A CA 2.030 54.068 52.037 0.002 0.000 0.629 261 A CB -0.604 18.378 19.000 -0.031 0.000 0.826 261 A HN 0.540 nan 8.150 nan 0.000 0.447 262 K N -0.499 119.942 120.400 0.068 0.000 2.000 262 K HA -0.175 4.145 4.320 -0.001 0.000 0.218 262 K C 1.773 178.405 176.600 0.053 0.000 1.053 262 K CA 1.706 58.027 56.287 0.056 0.000 0.946 262 K CB -0.578 31.925 32.500 0.004 0.000 0.723 262 K HN 0.433 nan 8.250 nan 0.000 0.446 263 I N 0.938 121.512 120.570 0.008 0.000 2.462 263 I HA -0.276 3.894 4.170 -0.001 0.000 0.259 263 I C 2.125 178.276 176.117 0.057 0.000 1.156 263 I CA 1.482 62.782 61.300 -0.000 0.000 1.417 263 I CB -1.316 36.656 38.000 -0.048 0.000 1.088 263 I HN 0.202 nan 8.210 nan 0.000 0.442 264 A N -0.378 122.528 122.820 0.142 0.000 2.267 264 A HA 0.463 4.783 4.320 -0.001 0.000 0.213 264 A C 1.638 179.344 177.584 0.203 0.000 1.192 264 A CA 0.740 52.927 52.037 0.251 0.000 0.851 264 A CB -0.062 19.158 19.000 0.367 0.000 0.881 264 A HN 0.554 nan 8.150 nan 0.000 0.494 265 G N -1.282 107.575 108.800 0.094 0.000 2.309 265 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.183 265 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.183 265 G C -0.457 174.157 174.900 -0.477 0.000 1.063 265 G CA -0.244 44.734 45.100 -0.203 0.000 0.768 265 G HN 0.343 nan 8.290 nan 0.000 0.490 266 F N 0.210 120.124 119.950 -0.060 0.000 2.561 266 F HA 0.503 5.030 4.527 -0.000 0.000 0.313 266 F C -0.255 175.493 175.800 -0.088 0.000 1.126 266 F CA -1.538 56.418 58.000 -0.075 0.000 0.918 266 F CB 2.163 41.117 39.000 -0.077 0.000 1.199 266 F HN 0.013 nan 8.300 nan 0.000 0.444 267 D N 4.312 124.746 120.400 0.056 0.000 2.505 267 D HA 0.200 4.839 4.640 -0.001 0.000 0.242 267 D C -0.303 175.959 176.300 -0.065 0.000 1.136 267 D CA -0.129 53.864 54.000 -0.012 0.000 0.954 267 D CB 0.400 41.179 40.800 -0.034 0.000 1.002 267 D HN 0.220 nan 8.370 nan 0.000 0.512 268 I N 2.206 122.699 120.570 -0.128 0.000 2.588 268 I HA 0.103 4.273 4.170 -0.001 0.000 0.283 268 I C 0.989 176.840 176.117 -0.444 0.000 1.119 268 I CA 0.164 61.252 61.300 -0.353 0.000 1.419 268 I CB 0.425 38.085 38.000 -0.567 0.000 1.394 268 I HN 0.400 nan 8.210 nan 0.000 0.562 269 E N 6.543 126.462 120.200 -0.469 0.000 2.224 269 E HA 0.391 4.740 4.350 -0.001 0.000 0.265 269 E C -1.615 174.768 176.600 -0.361 0.000 0.878 269 E CA -0.720 55.489 56.400 -0.318 0.000 0.759 269 E CB 1.011 30.635 29.700 -0.127 0.000 1.164 269 E HN 0.542 nan 8.360 nan 0.000 0.414 270 W N 2.050 123.379 121.300 0.049 0.000 2.433 270 W HA 0.473 5.133 4.660 -0.000 0.000 0.331 270 W C -0.331 176.216 176.519 0.045 0.000 1.110 270 W CA -0.676 56.700 57.345 0.051 0.000 1.450 270 W CB 1.111 30.607 29.460 0.060 0.000 1.348 270 W HN 0.407 nan 8.180 nan 0.000 0.415 271 V N 4.739 124.795 119.914 0.236 0.000 2.304 271 V HA 0.873 4.992 4.120 -0.001 0.000 0.269 271 V C 0.579 176.766 176.094 0.155 0.000 1.036 271 V CA -0.380 62.012 62.300 0.153 0.000 0.840 271 V CB 0.307 32.182 31.823 0.086 0.000 1.036 271 V HN 0.744 nan 8.190 nan 0.000 0.466 272 G N 3.541 112.423 108.800 0.137 0.000 2.369 272 G HA2 0.512 4.472 3.960 -0.001 0.000 0.307 272 G HA3 0.512 4.472 3.960 -0.001 0.000 0.307 272 G C -0.982 173.971 174.900 0.088 0.000 1.327 272 G CA -0.004 45.158 45.100 0.103 0.000 0.963 272 G HN 0.895 nan 8.290 nan 0.000 0.590 273 E N -0.654 119.579 120.200 0.056 0.000 2.216 273 E HA 0.802 5.151 4.350 -0.001 0.000 0.260 273 E C 1.299 177.914 176.600 0.024 0.000 0.880 273 E CA 0.793 57.219 56.400 0.043 0.000 0.765 273 E CB 0.814 30.533 29.700 0.031 0.000 1.174 273 E HN 2.655 nan 8.360 nan 0.000 0.417 274 G N 1.976 110.812 108.800 0.060 0.000 2.698 274 G HA2 -0.401 3.558 3.960 -0.001 0.000 0.337 274 G HA3 -0.401 3.558 3.960 -0.001 0.000 0.337 274 G C 1.496 176.382 174.900 -0.022 0.000 1.196 274 G CA 1.115 46.278 45.100 0.105 0.000 0.965 274 G HN 1.513 nan 8.290 nan 0.000 0.550 275 I N 2.019 122.357 120.570 -0.386 0.000 3.111 275 I HA 0.054 4.224 4.170 -0.001 0.000 0.272 275 I C 1.605 177.609 176.117 -0.188 0.000 1.268 275 I CA 1.395 62.370 61.300 -0.541 0.000 1.467 275 I CB -0.217 37.298 38.000 -0.807 0.000 1.087 275 I HN 0.390 nan 8.210 nan 0.000 0.467 276 N N 0.805 119.448 118.700 -0.096 0.000 2.254 276 N HA 0.024 4.764 4.740 -0.001 0.000 0.190 276 N C 0.271 175.804 175.510 0.039 0.000 1.107 276 N CA 0.022 53.058 53.050 -0.023 0.000 0.869 276 N CB 0.229 38.704 38.487 -0.019 0.000 0.983 276 N HN 0.442 nan 8.380 nan 0.000 0.487 277 E N 1.694 121.930 120.200 0.061 0.000 2.442 277 E HA 0.240 4.590 4.350 -0.001 0.000 0.262 277 E C -0.107 176.605 176.600 0.186 0.000 1.004 277 E CA 0.418 56.897 56.400 0.131 0.000 0.928 277 E CB 0.388 30.157 29.700 0.115 0.000 0.937 277 E HN 0.163 nan 8.360 nan 0.000 0.446 278 K N 1.729 122.282 120.400 0.255 0.000 2.508 278 K HA 0.570 4.889 4.320 -0.001 0.000 0.260 278 K C -0.322 176.467 176.600 0.314 0.000 0.949 278 K CA -0.252 56.185 56.287 0.250 0.000 0.834 278 K CB 1.822 34.404 32.500 0.137 0.000 1.365 278 K HN 0.562 nan 8.250 nan 0.000 0.437 279 G N 1.603 110.520 108.800 0.196 0.000 2.468 279 G HA2 0.572 4.531 3.960 -0.001 0.000 0.320 279 G HA3 0.572 4.531 3.960 -0.001 0.000 0.320 279 G C -0.536 174.264 174.900 -0.166 0.000 1.137 279 G CA -0.330 44.662 45.100 -0.180 0.000 0.984 279 G HN 0.593 nan 8.290 nan 0.000 0.462 280 I N 2.081 122.547 120.570 -0.174 0.000 2.339 280 I HA 0.141 4.311 4.170 -0.001 0.000 0.290 280 I C -0.576 175.472 176.117 -0.114 0.000 0.994 280 I CA -0.800 60.443 61.300 -0.095 0.000 1.191 280 I CB 2.023 39.996 38.000 -0.044 0.000 1.343 280 I HN 0.343 nan 8.210 nan 0.000 0.458 281 D N 6.179 126.553 120.400 -0.044 0.000 2.344 281 D HA 0.102 4.741 4.640 -0.001 0.000 0.253 281 D C 1.299 177.586 176.300 -0.023 0.000 1.255 281 D CA 0.066 54.065 54.000 -0.002 0.000 0.894 281 D CB 0.718 41.604 40.800 0.142 0.000 1.067 281 D HN 0.363 nan 8.370 nan 0.000 0.492 282 R N 2.995 123.469 120.500 -0.044 0.000 2.117 282 R HA -0.223 4.117 4.340 -0.001 0.000 0.243 282 R C 1.604 177.880 176.300 -0.039 0.000 1.143 282 R CA 1.224 57.300 56.100 -0.039 0.000 0.968 282 R CB -0.269 30.007 30.300 -0.041 0.000 0.863 282 R HN 0.459 nan 8.270 nan 0.000 0.444 283 N N 0.215 118.886 118.700 -0.049 0.000 2.132 283 N HA -0.173 4.567 4.740 -0.001 0.000 0.191 283 N C 1.231 176.699 175.510 -0.070 0.000 1.015 283 N CA 2.097 55.104 53.050 -0.071 0.000 0.864 283 N CB 0.065 38.484 38.487 -0.113 0.000 1.006 283 N HN 0.356 nan 8.380 nan 0.000 0.430 284 T N -6.126 108.397 114.554 -0.052 0.000 3.192 284 T HA 0.337 4.687 4.350 -0.001 0.000 0.295 284 T C 1.065 175.752 174.700 -0.021 0.000 0.947 284 T CA 0.317 62.391 62.100 -0.043 0.000 0.916 284 T CB -0.069 68.769 68.868 -0.049 0.000 1.169 284 T HN 0.211 nan 8.240 nan 0.000 0.540 285 G N 1.154 109.943 108.800 -0.018 0.000 2.200 285 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.267 285 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.267 285 G C 0.316 175.215 174.900 -0.001 0.000 0.993 285 G CA 0.855 45.949 45.100 -0.011 0.000 0.701 285 G HN 1.154 nan 8.290 nan 0.000 0.524 286 K N -0.465 119.940 120.400 0.009 0.000 2.090 286 K HA 0.848 5.168 4.320 -0.001 0.000 0.249 286 K C 0.275 176.889 176.600 0.023 0.000 0.995 286 K CA 0.053 56.353 56.287 0.022 0.000 0.914 286 K CB 1.408 33.931 32.500 0.037 0.000 1.057 286 K HN 0.890 nan 8.250 nan 0.000 0.462 287 V N 2.918 122.847 119.914 0.024 0.000 2.364 287 V HA 0.202 4.321 4.120 -0.001 0.000 0.272 287 V C 0.718 176.822 176.094 0.016 0.000 1.036 287 V CA -0.554 61.756 62.300 0.018 0.000 0.880 287 V CB 0.924 32.763 31.823 0.027 0.000 0.991 287 V HN 0.812 nan 8.190 nan 0.000 0.460 288 I N 4.519 125.082 120.570 -0.013 0.000 3.172 288 I HA 0.206 4.376 4.170 -0.001 0.000 0.278 288 I C 0.473 176.570 176.117 -0.033 0.000 1.174 288 I CA 1.105 62.372 61.300 -0.055 0.000 1.445 288 I CB 0.776 38.673 38.000 -0.170 0.000 1.175 288 I HN 0.319 nan 8.210 nan 0.000 0.447 289 V N 2.580 122.504 119.914 0.017 0.000 2.656 289 V HA 0.407 4.527 4.120 -0.001 0.000 0.307 289 V C -0.570 175.629 176.094 0.175 0.000 1.051 289 V CA -0.600 61.772 62.300 0.121 0.000 0.893 289 V CB 2.369 34.346 31.823 0.257 0.000 0.999 289 V HN 0.389 nan 8.190 nan 0.000 0.426 290 E N 3.106 123.401 120.200 0.158 0.000 2.366 290 E HA 0.700 5.050 4.350 -0.001 0.000 0.278 290 E C -1.858 174.838 176.600 0.161 0.000 0.923 290 E CA -0.942 55.550 56.400 0.154 0.000 0.761 290 E CB 2.424 32.190 29.700 0.110 0.000 1.231 290 E HN 0.256 nan 8.360 nan 0.000 0.443 291 V N 2.058 122.068 119.914 0.161 0.000 2.348 291 V HA 0.252 4.372 4.120 -0.001 0.000 0.270 291 V C 0.146 176.349 176.094 0.182 0.000 1.037 291 V CA -0.507 61.911 62.300 0.197 0.000 0.872 291 V CB 0.904 32.859 31.823 0.219 0.000 1.002 291 V HN 0.728 nan 8.190 nan 0.000 0.464 292 S N 3.059 118.921 115.700 0.270 0.000 2.537 292 S HA 0.186 4.656 4.470 -0.001 0.000 0.275 292 S C 1.007 175.725 174.600 0.198 0.000 1.272 292 S CA -0.456 57.876 58.200 0.220 0.000 1.050 292 S CB 1.026 64.396 63.200 0.282 0.000 0.961 292 S HN 0.879 nan 8.310 nan 0.000 0.496 293 E N 2.410 122.650 120.200 0.068 0.000 2.463 293 E HA -0.145 4.205 4.350 -0.001 0.000 0.201 293 E C 1.507 178.117 176.600 0.016 0.000 1.045 293 E CA 0.630 57.064 56.400 0.056 0.000 0.872 293 E CB 0.072 29.761 29.700 -0.019 0.000 0.797 293 E HN 0.880 nan 8.360 nan 0.000 0.538 294 E N -0.846 119.282 120.200 -0.120 0.000 2.204 294 E HA -0.159 4.191 4.350 -0.001 0.000 0.194 294 E C 0.826 177.121 176.600 -0.509 0.000 0.989 294 E CA 0.930 57.084 56.400 -0.410 0.000 0.824 294 E CB 0.134 29.394 29.700 -0.733 0.000 0.756 294 E HN 0.316 nan 8.360 nan 0.000 0.477 295 F N -1.243 118.765 119.950 0.097 0.000 2.680 295 F HA 0.201 4.727 4.527 -0.001 0.000 0.290 295 F C 0.683 176.545 175.800 0.104 0.000 1.114 295 F CA -0.761 57.288 58.000 0.082 0.000 1.333 295 F CB -0.092 38.951 39.000 0.072 0.000 1.091 295 F HN -0.136 nan 8.300 nan 0.000 0.606 296 F N 2.692 122.751 119.950 0.182 0.000 2.647 296 F HA 0.285 4.812 4.527 -0.001 0.000 0.363 296 F C 0.559 176.400 175.800 0.068 0.000 1.130 296 F CA 0.268 58.333 58.000 0.108 0.000 1.351 296 F CB 0.343 39.386 39.000 0.073 0.000 1.026 296 F HN 0.040 nan 8.300 nan 0.000 0.607 297 R N 6.224 126.431 120.500 -0.488 0.000 2.508 297 R HA 0.459 4.799 4.340 -0.001 0.000 0.283 297 R C -2.996 173.052 176.300 -0.420 0.000 1.120 297 R CA -1.443 54.508 56.100 -0.249 0.000 0.958 297 R CB 0.018 30.230 30.300 -0.147 0.000 1.215 297 R HN 0.551 nan 8.270 nan 0.000 0.427 298 P HA 0.114 nan 4.420 nan 0.000 0.267 298 P C 0.227 177.461 177.300 -0.110 0.000 1.195 298 P CA 0.460 63.534 63.100 -0.044 0.000 0.773 298 P CB 0.599 32.331 31.700 0.053 0.000 0.837 299 A N 2.760 125.542 122.820 -0.063 0.000 2.583 299 A HA -0.086 4.233 4.320 -0.001 0.000 0.249 299 A C 0.539 178.090 177.584 -0.054 0.000 1.035 299 A CA 0.331 52.331 52.037 -0.062 0.000 0.777 299 A CB -0.796 18.193 19.000 -0.019 0.000 0.942 299 A HN 0.518 nan 8.150 nan 0.000 0.516 300 E N 2.299 122.459 120.200 -0.067 0.000 2.290 300 E HA 0.152 4.502 4.350 -0.001 0.000 0.277 300 E C 0.871 177.446 176.600 -0.041 0.000 1.035 300 E CA -0.291 56.079 56.400 -0.051 0.000 0.873 300 E CB 1.440 31.107 29.700 -0.054 0.000 1.029 300 E HN 0.511 nan 8.360 nan 0.000 0.419 301 V N 3.290 123.184 119.914 -0.035 0.000 2.871 301 V HA -0.103 4.016 4.120 -0.001 0.000 0.256 301 V C 0.046 176.119 176.094 -0.036 0.000 1.082 301 V CA 1.201 63.481 62.300 -0.033 0.000 1.105 301 V CB 0.049 31.854 31.823 -0.031 0.000 0.713 301 V HN 0.578 nan 8.190 nan 0.000 0.473 302 D N 1.631 122.010 120.400 -0.036 0.000 2.295 302 D HA 0.302 4.942 4.640 -0.001 0.000 0.248 302 D C -0.231 176.054 176.300 -0.026 0.000 1.154 302 D CA 0.097 54.079 54.000 -0.030 0.000 0.857 302 D CB 1.292 42.078 40.800 -0.023 0.000 1.117 302 D HN 0.345 nan 8.370 nan 0.000 0.468 303 I N 2.914 123.467 120.570 -0.028 0.000 2.306 303 I HA 0.143 4.313 4.170 -0.001 0.000 0.288 303 I C 0.397 176.513 176.117 -0.001 0.000 1.036 303 I CA -0.559 60.722 61.300 -0.031 0.000 1.221 303 I CB 1.111 39.082 38.000 -0.048 0.000 1.385 303 I HN 0.168 nan 8.210 nan 0.000 0.472 304 L N 7.618 128.859 121.223 0.031 0.000 2.363 304 L HA 0.373 4.713 4.340 -0.001 0.000 0.286 304 L C -0.472 176.512 176.870 0.191 0.000 1.106 304 L CA -0.125 54.803 54.840 0.145 0.000 0.859 304 L CB 0.958 43.098 42.059 0.134 0.000 1.223 304 L HN 0.400 nan 8.230 nan 0.000 0.446 305 V N 3.897 123.905 119.914 0.156 0.000 2.655 305 V HA 0.679 4.799 4.120 -0.001 0.000 0.301 305 V C 0.059 175.973 176.094 -0.299 0.000 1.082 305 V CA -0.271 61.996 62.300 -0.055 0.000 0.899 305 V CB 1.961 33.723 31.823 -0.101 0.000 1.014 305 V HN 0.662 nan 8.190 nan 0.000 0.429 306 G N 3.607 111.899 108.800 -0.846 0.000 2.400 306 G HA2 0.365 4.325 3.960 -0.001 0.000 0.301 306 G HA3 0.365 4.325 3.960 -0.001 0.000 0.301 306 G C -0.491 174.146 174.900 -0.439 0.000 1.154 306 G CA -0.528 43.987 45.100 -0.974 0.000 0.852 306 G HN 0.732 nan 8.290 nan 0.000 0.511 307 N N 1.841 120.375 118.700 -0.277 0.000 2.609 307 N HA 0.309 5.049 4.740 -0.001 0.000 0.234 307 N C -2.076 173.390 175.510 -0.073 0.000 1.001 307 N CA -2.306 50.660 53.050 -0.139 0.000 0.926 307 N CB 1.954 40.377 38.487 -0.106 0.000 1.130 307 N HN 0.174 nan 8.380 nan 0.000 0.510 308 P HA 0.139 nan 4.420 nan 0.000 0.236 308 P C 0.267 177.629 177.300 0.104 0.000 1.749 308 P CA 0.025 63.163 63.100 0.064 0.000 0.994 308 P CB -0.170 31.623 31.700 0.154 0.000 1.599 309 E N 0.618 120.853 120.200 0.058 0.000 2.150 309 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 309 E C 1.896 178.547 176.600 0.085 0.000 0.985 309 E CA 0.664 57.100 56.400 0.059 0.000 0.814 309 E CB -0.326 29.390 29.700 0.027 0.000 0.752 309 E HN 0.157 nan 8.360 nan 0.000 0.466 310 K N 0.910 121.371 120.400 0.101 0.000 2.148 310 K HA -0.067 4.253 4.320 -0.001 0.000 0.204 310 K C 2.162 178.886 176.600 0.207 0.000 1.050 310 K CA 1.058 57.430 56.287 0.142 0.000 0.942 310 K CB -0.180 32.404 32.500 0.139 0.000 0.724 310 K HN 0.206 nan 8.250 nan 0.000 0.446 311 A N 1.039 123.980 122.820 0.201 0.000 1.930 311 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 311 A C 2.021 179.692 177.584 0.146 0.000 1.175 311 A CA 1.454 53.567 52.037 0.126 0.000 0.627 311 A CB -0.443 18.612 19.000 0.092 0.000 0.815 311 A HN 0.438 nan 8.150 nan 0.000 0.443 312 M N 0.085 119.784 119.600 0.165 0.000 2.099 312 M HA -0.066 4.413 4.480 -0.001 0.000 0.262 312 M C 1.916 178.263 176.300 0.078 0.000 1.067 312 M CA 2.134 57.503 55.300 0.115 0.000 1.124 312 M CB -0.491 32.155 32.600 0.077 0.000 1.353 312 M HN 0.396 nan 8.290 nan 0.000 0.410 313 K N -0.442 120.006 120.400 0.080 0.000 2.025 313 K HA -0.158 4.162 4.320 -0.001 0.000 0.207 313 K C 1.853 178.495 176.600 0.069 0.000 1.049 313 K CA 1.492 57.819 56.287 0.067 0.000 0.933 313 K CB 0.032 32.572 32.500 0.067 0.000 0.714 313 K HN 0.371 nan 8.250 nan 0.000 0.438 314 K N -0.073 120.383 120.400 0.093 0.000 2.128 314 K HA 0.061 4.381 4.320 -0.001 0.000 0.202 314 K C 1.914 178.527 176.600 0.021 0.000 1.050 314 K CA 0.683 57.022 56.287 0.088 0.000 0.966 314 K CB 0.226 32.845 32.500 0.198 0.000 0.759 314 K HN 0.127 nan 8.250 nan 0.000 0.454 315 L N -0.131 121.073 121.223 -0.031 0.000 2.554 315 L HA 0.236 4.575 4.340 -0.001 0.000 0.225 315 L C 0.881 177.776 176.870 0.041 0.000 1.104 315 L CA 0.132 54.934 54.840 -0.063 0.000 0.866 315 L CB 0.111 42.046 42.059 -0.207 0.000 1.047 315 L HN 0.353 nan 8.230 nan 0.000 0.468 316 G N 0.319 109.157 108.800 0.063 0.000 2.249 316 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.273 316 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.273 316 G C -0.349 174.607 174.900 0.094 0.000 1.036 316 G CA 0.149 45.287 45.100 0.063 0.000 0.824 316 G HN 0.456 nan 8.290 nan 0.000 0.504 317 W N 0.889 122.152 121.300 -0.061 0.000 2.551 317 W HA 0.700 5.360 4.660 -0.000 0.000 0.330 317 W C 0.233 176.717 176.519 -0.058 0.000 1.063 317 W CA -0.575 56.731 57.345 -0.065 0.000 1.222 317 W CB 0.946 30.338 29.460 -0.113 0.000 1.349 317 W HN 0.446 nan 8.180 nan 0.000 0.536 318 K N 4.468 124.239 120.400 -1.048 0.000 2.575 318 K HA 0.569 4.889 4.320 -0.001 0.000 0.279 318 K C -3.056 172.746 176.600 -1.330 0.000 0.969 318 K CA -1.935 53.765 56.287 -0.977 0.000 0.868 318 K CB 1.785 34.062 32.500 -0.372 0.000 1.457 318 K HN 0.084 nan 8.250 nan 0.000 0.426 319 P HA 0.182 nan 4.420 nan 0.000 0.271 319 P C -0.557 176.596 177.300 -0.245 0.000 1.220 319 P CA -0.393 62.466 63.100 -0.402 0.000 0.768 319 P CB 0.895 32.569 31.700 -0.043 0.000 0.848 320 R N 0.746 121.156 120.500 -0.150 0.000 2.098 320 R HA 0.128 4.468 4.340 -0.001 0.000 0.203 320 R C 0.472 176.761 176.300 -0.018 0.000 1.166 320 R CA 0.463 56.509 56.100 -0.090 0.000 1.090 320 R CB -0.491 29.757 30.300 -0.087 0.000 0.992 320 R HN 0.399 nan 8.270 nan 0.000 0.477 321 T N 1.735 116.305 114.554 0.028 0.000 2.937 321 T HA 0.028 4.378 4.350 -0.001 0.000 0.316 321 T C 0.435 175.156 174.700 0.035 0.000 1.079 321 T CA 0.386 62.481 62.100 -0.009 0.000 1.131 321 T CB 0.954 69.773 68.868 -0.081 0.000 1.000 321 T HN 0.333 nan 8.240 nan 0.000 0.549 322 T N 0.041 114.597 114.554 0.004 0.000 2.944 322 T HA 0.410 4.760 4.350 -0.001 0.000 0.284 322 T C 0.991 175.749 174.700 0.096 0.000 1.010 322 T CA -0.946 61.195 62.100 0.069 0.000 1.025 322 T CB 0.666 69.553 68.868 0.033 0.000 1.079 322 T HN 0.347 nan 8.240 nan 0.000 0.516 323 F N 1.120 121.075 119.950 0.007 0.000 2.126 323 F HA -0.069 4.458 4.527 -0.001 0.000 0.299 323 F C 1.845 177.553 175.800 -0.152 0.000 1.096 323 F CA 1.674 59.642 58.000 -0.053 0.000 1.255 323 F CB -0.603 38.266 39.000 -0.219 0.000 0.997 323 F HN 0.639 nan 8.300 nan 0.000 0.479 324 D N 0.167 120.421 120.400 -0.244 0.000 2.144 324 D HA -0.156 4.484 4.640 -0.001 0.000 0.200 324 D C 2.120 178.228 176.300 -0.320 0.000 0.978 324 D CA 1.430 55.219 54.000 -0.352 0.000 0.833 324 D CB -0.227 40.468 40.800 -0.175 0.000 0.961 324 D HN 0.498 nan 8.370 nan 0.000 0.470 325 E N 0.219 120.286 120.200 -0.222 0.000 2.106 325 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 325 E C 2.078 178.502 176.600 -0.294 0.000 0.984 325 E CA 0.267 56.532 56.400 -0.226 0.000 0.806 325 E CB -0.004 29.583 29.700 -0.188 0.000 0.750 325 E HN 0.101 nan 8.360 nan 0.000 0.458 326 L N 0.685 121.732 121.223 -0.292 0.000 1.994 326 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 326 L C 2.212 178.898 176.870 -0.306 0.000 1.071 326 L CA 1.461 56.145 54.840 -0.261 0.000 0.745 326 L CB -0.454 41.573 42.059 -0.054 0.000 0.892 326 L HN -0.056 nan 8.230 nan 0.000 0.431 327 V N 0.131 119.703 119.914 -0.569 0.000 2.287 327 V HA -0.350 3.769 4.120 -0.001 0.000 0.248 327 V C 2.627 178.445 176.094 -0.460 0.000 1.053 327 V CA 2.206 64.027 62.300 -0.798 0.000 1.027 327 V CB -0.846 30.274 31.823 -1.172 0.000 0.646 327 V HN 0.665 nan 8.190 nan 0.000 0.447 328 E N 0.016 119.996 120.200 -0.366 0.000 2.077 328 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 328 E C 2.194 178.699 176.600 -0.158 0.000 0.989 328 E CA 1.669 57.930 56.400 -0.231 0.000 0.800 328 E CB -0.194 29.387 29.700 -0.199 0.000 0.746 328 E HN 0.618 nan 8.360 nan 0.000 0.452 329 I N 0.431 120.901 120.570 -0.167 0.000 2.208 329 I HA -0.323 3.847 4.170 -0.001 0.000 0.245 329 I C 2.653 178.754 176.117 -0.027 0.000 1.097 329 I CA 1.187 62.426 61.300 -0.101 0.000 1.363 329 I CB -0.236 37.671 38.000 -0.154 0.000 1.051 329 I HN 0.287 nan 8.210 nan 0.000 0.413 330 M N -0.789 118.797 119.600 -0.023 0.000 2.099 330 M HA -0.238 4.242 4.480 -0.001 0.000 0.262 330 M C 2.445 178.768 176.300 0.039 0.000 1.067 330 M CA 1.775 57.106 55.300 0.051 0.000 1.124 330 M CB -0.328 32.336 32.600 0.107 0.000 1.353 330 M HN 0.219 nan 8.290 nan 0.000 0.410 331 M N 0.666 120.253 119.600 -0.022 0.000 2.108 331 M HA -0.179 4.301 4.480 -0.001 0.000 0.261 331 M C 1.832 178.140 176.300 0.013 0.000 1.066 331 M CA 1.802 57.097 55.300 -0.008 0.000 1.107 331 M CB -0.370 32.192 32.600 -0.064 0.000 1.356 331 M HN 0.058 nan 8.290 nan 0.000 0.406 332 E N -0.065 120.132 120.200 -0.005 0.000 2.077 332 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 332 E C 2.111 178.727 176.600 0.026 0.000 0.989 332 E CA 1.502 57.906 56.400 0.008 0.000 0.800 332 E CB -0.747 28.949 29.700 -0.008 0.000 0.746 332 E HN 0.613 nan 8.360 nan 0.000 0.452 333 A N 1.680 124.524 122.820 0.041 0.000 1.908 333 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 333 A C 1.847 179.471 177.584 0.067 0.000 1.181 333 A CA 1.816 53.891 52.037 0.063 0.000 0.627 333 A CB -0.303 18.755 19.000 0.095 0.000 0.818 333 A HN 0.080 nan 8.150 nan 0.000 0.445 334 D N -0.430 120.018 120.400 0.080 0.000 2.249 334 D HA 0.015 4.655 4.640 -0.001 0.000 0.205 334 D C 1.952 178.262 176.300 0.017 0.000 0.962 334 D CA 0.552 54.614 54.000 0.104 0.000 0.860 334 D CB -0.111 40.798 40.800 0.180 0.000 0.955 334 D HN 0.433 nan 8.370 nan 0.000 0.505 335 L N 0.726 121.949 121.223 0.000 0.000 2.056 335 L HA -0.138 4.202 4.340 -0.001 0.000 0.207 335 L C 2.508 179.310 176.870 -0.113 0.000 1.078 335 L CA 1.049 55.858 54.840 -0.051 0.000 0.749 335 L CB -0.192 41.895 42.059 0.046 0.000 0.901 335 L HN -0.066 nan 8.230 nan 0.000 0.433 336 K N 0.229 120.605 120.400 -0.039 0.000 2.057 336 K HA -0.169 4.151 4.320 -0.001 0.000 0.206 336 K C 2.288 178.854 176.600 -0.057 0.000 1.050 336 K CA 1.219 57.484 56.287 -0.036 0.000 0.935 336 K CB 0.063 32.564 32.500 0.002 0.000 0.715 336 K HN 0.155 nan 8.250 nan 0.000 0.439 337 R N -0.059 120.422 120.500 -0.030 0.000 2.096 337 R HA -0.087 4.253 4.340 -0.001 0.000 0.235 337 R C 2.175 178.433 176.300 -0.070 0.000 1.127 337 R CA 1.306 57.394 56.100 -0.020 0.000 0.968 337 R CB -0.168 30.157 30.300 0.042 0.000 0.861 337 R HN 0.058 nan 8.270 nan 0.000 0.440 338 V N 0.839 120.658 119.914 -0.158 0.000 2.667 338 V HA -0.139 3.981 4.120 -0.001 0.000 0.252 338 V C 1.574 177.443 176.094 -0.374 0.000 1.065 338 V CA 1.337 63.458 62.300 -0.300 0.000 1.083 338 V CB -0.391 31.130 31.823 -0.503 0.000 0.692 338 V HN 0.245 nan 8.190 nan 0.000 0.468 339 R N 0.800 121.091 120.500 -0.350 0.000 2.849 339 R HA 0.096 4.436 4.340 -0.001 0.000 0.238 339 R C -0.569 175.679 176.300 -0.087 0.000 1.403 339 R CA 0.211 56.186 56.100 -0.209 0.000 1.303 339 R CB -0.319 29.920 30.300 -0.101 0.000 1.191 339 R HN 0.574 nan 8.270 nan 0.000 0.533 340 D N 0.000 120.347 120.400 -0.089 0.000 6.856 340 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 340 D CA 0.000 53.971 54.000 -0.048 0.000 0.868 340 D CB 0.000 40.774 40.800 -0.044 0.000 0.688 340 D HN 0.000 nan 8.370 nan 0.000 0.683