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 4kbp_1_A DATA FIRST_RESID 9 DATA SEQUENCE RDMPLDSDVF RVPPGYNAPQ QVHITQGDLV GRAMIISWVT MDEPGSSAVR DATA SEQUENCE YWSEKNGRKR IAKGKMSTYR FFNYSSGFIH HTTIRKLKYN TKYYYEVGLR DATA SEQUENCE NTTRRFSFIT PPQTGLDVPY TFGLIGDLGQ SFDSNTTLSH YELSPKKGQT DATA SEQUENCE VLFVGDLSYA DRYPNHDNVR WDTWGRFTER SVAYQPWIWT AGNHEIEFAP DATA SEQUENCE EINETEPFKP FSYRYHVPYE ASQSTSPFWY SIKRASAHII VLSSYSAYGR DATA SEQUENCE GTPQYTWLKK ELRKVKRSET PWLIVLMHSP LYNSYNHHFM EGEAMRTKFE DATA SEQUENCE AWFVKYKVDV VFAGHVHAYE RSERVSNIAY KITDGLCTPV KDQSAPVYIT DATA SEQUENCE IGDAGNYGVI DSNMIQPQPE YSAFREASFG HGMFDIKNRT HAHFSWNRNQ DATA SEQUENCE DGVAVEADSV WFFNRHWYPV DDST 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.357 176.300 0.094 0.000 0.893 9 R CA 0.000 56.219 56.100 0.199 0.000 0.921 9 R CB 0.000 30.404 30.300 0.174 0.000 0.687 10 D N 2.122 122.545 120.400 0.037 0.000 2.390 10 D HA 0.135 4.774 4.640 -0.000 0.000 0.249 10 D C 0.635 176.803 176.300 -0.219 0.000 1.144 10 D CA 0.507 54.479 54.000 -0.048 0.000 0.880 10 D CB 0.771 41.641 40.800 0.117 0.000 1.182 10 D HN 0.022 nan 8.370 nan 0.000 0.451 11 M N 4.203 123.502 119.600 -0.502 0.000 2.251 11 M HA 0.091 4.571 4.480 -0.000 0.000 0.343 11 M C -1.851 174.425 176.300 -0.039 0.000 1.245 11 M CA -0.969 53.932 55.300 -0.666 0.000 1.061 11 M CB 0.126 32.237 32.600 -0.815 0.000 1.723 11 M HN 0.078 nan 8.290 nan 0.000 0.449 12 P HA 0.049 nan 4.420 nan 0.000 0.272 12 P C 0.475 177.948 177.300 0.288 0.000 1.230 12 P CA -0.174 63.015 63.100 0.148 0.000 0.788 12 P CB 0.773 32.549 31.700 0.127 0.000 0.949 13 L N 0.878 122.224 121.223 0.205 0.000 2.129 13 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 13 L C 2.042 179.095 176.870 0.305 0.000 1.087 13 L CA 1.930 56.892 54.840 0.203 0.000 0.757 13 L CB -0.873 41.215 42.059 0.048 0.000 0.896 13 L HN 0.512 nan 8.230 nan 0.000 0.434 14 D N -1.324 119.196 120.400 0.199 0.000 2.317 14 D HA -0.069 4.571 4.640 -0.000 0.000 0.211 14 D C 0.735 177.099 176.300 0.108 0.000 0.966 14 D CA 0.111 54.198 54.000 0.145 0.000 0.876 14 D CB -0.171 40.686 40.800 0.094 0.000 0.927 14 D HN 0.148 nan 8.370 nan 0.000 0.519 15 S N 2.827 118.560 115.700 0.056 0.000 2.702 15 S HA -0.099 4.371 4.470 -0.000 0.000 0.314 15 S C 1.361 175.874 174.600 -0.144 0.000 1.244 15 S CA 0.296 58.407 58.200 -0.148 0.000 1.058 15 S CB 0.685 63.578 63.200 -0.512 0.000 0.783 15 S HN 0.373 nan 8.310 nan 0.000 0.503 16 D N 2.797 123.146 120.400 -0.085 0.000 2.254 16 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 16 D C 1.640 177.909 176.300 -0.052 0.000 0.998 16 D CA 0.898 54.878 54.000 -0.034 0.000 0.885 16 D CB -0.289 40.501 40.800 -0.016 0.000 0.915 16 D HN 0.409 nan 8.370 nan 0.000 0.460 17 V N -0.112 119.678 119.914 -0.205 0.000 2.626 17 V HA -0.195 3.925 4.120 -0.000 0.000 0.252 17 V C 1.528 177.607 176.094 -0.025 0.000 1.067 17 V CA 1.165 63.352 62.300 -0.188 0.000 1.081 17 V CB -0.577 31.013 31.823 -0.388 0.000 0.686 17 V HN 0.023 nan 8.190 nan 0.000 0.468 18 F N 0.337 120.314 119.950 0.045 0.000 2.765 18 F HA 0.346 4.873 4.527 -0.000 0.000 0.302 18 F C 1.350 177.188 175.800 0.064 0.000 1.111 18 F CA -0.769 57.266 58.000 0.057 0.000 1.359 18 F CB -0.783 38.230 39.000 0.022 0.000 1.097 18 F HN 0.013 nan 8.300 nan 0.000 0.577 19 R N 0.663 121.291 120.500 0.212 0.000 2.638 19 R HA 0.167 4.506 4.340 -0.000 0.000 0.268 19 R C -0.071 176.316 176.300 0.146 0.000 1.006 19 R CA -0.112 56.078 56.100 0.151 0.000 1.088 19 R CB 0.738 31.101 30.300 0.106 0.000 0.950 19 R HN 0.026 nan 8.270 nan 0.000 0.419 20 V N 5.360 125.347 119.914 0.121 0.000 2.465 20 V HA 0.331 4.451 4.120 -0.000 0.000 0.279 20 V C -1.899 174.253 176.094 0.097 0.000 1.045 20 V CA -2.197 60.169 62.300 0.111 0.000 0.938 20 V CB 1.232 33.112 31.823 0.095 0.000 0.986 20 V HN 0.698 nan 8.190 nan 0.000 0.467 21 P HA 0.184 nan 4.420 nan 0.000 0.262 21 P C -2.629 174.714 177.300 0.072 0.000 1.182 21 P CA -0.569 62.583 63.100 0.088 0.000 0.761 21 P CB -0.092 31.669 31.700 0.101 0.000 0.795 22 P HA 0.333 nan 4.420 nan 0.000 0.274 22 P C 0.107 177.441 177.300 0.057 0.000 1.231 22 P CA 0.431 63.566 63.100 0.058 0.000 0.790 22 P CB 0.833 32.563 31.700 0.050 0.000 0.951 23 G N 0.805 109.647 108.800 0.070 0.000 2.465 23 G HA2 -0.022 3.937 3.960 -0.000 0.000 0.681 23 G HA3 -0.022 3.937 3.960 -0.000 0.000 0.681 23 G C -1.879 173.088 174.900 0.112 0.000 1.340 23 G CA -0.998 44.154 45.100 0.086 0.000 0.884 23 G HN 0.549 nan 8.290 nan 0.000 0.650 24 Y N 2.708 123.030 120.300 0.037 0.000 2.436 24 Y HA 0.456 5.006 4.550 -0.000 0.000 0.336 24 Y C 1.321 177.254 175.900 0.056 0.000 1.049 24 Y CA 0.795 58.921 58.100 0.043 0.000 1.294 24 Y CB 0.343 38.822 38.460 0.032 0.000 1.179 24 Y HN 0.984 nan 8.280 nan 0.000 0.520 25 N N 3.690 122.024 118.700 -0.610 0.000 2.696 25 N HA -0.226 4.514 4.740 -0.000 0.000 0.256 25 N C -1.330 174.111 175.510 -0.115 0.000 1.031 25 N CA 0.254 53.038 53.050 -0.443 0.000 0.730 25 N CB -0.701 37.410 38.487 -0.626 0.000 0.894 25 N HN 0.770 nan 8.380 nan 0.000 0.544 26 A N 1.677 124.475 122.820 -0.037 0.000 2.289 26 A HA 0.527 4.847 4.320 -0.000 0.000 0.298 26 A C -2.181 175.453 177.584 0.082 0.000 1.208 26 A CA -1.148 50.907 52.037 0.030 0.000 0.845 26 A CB 0.658 19.684 19.000 0.043 0.000 1.125 26 A HN 0.176 nan 8.150 nan 0.000 0.517 27 P HA 0.073 nan 4.420 nan 0.000 0.260 27 P C -0.440 176.972 177.300 0.187 0.000 1.185 27 P CA 0.552 63.749 63.100 0.163 0.000 0.763 27 P CB 0.317 31.984 31.700 -0.055 0.000 0.776 28 Q N 1.959 121.898 119.800 0.233 0.000 2.496 28 Q HA 0.442 4.782 4.340 -0.000 0.000 0.286 28 Q C -0.638 175.488 176.000 0.210 0.000 1.103 28 Q CA -1.000 54.918 55.803 0.192 0.000 0.813 28 Q CB 1.260 30.091 28.738 0.156 0.000 1.444 28 Q HN 0.241 nan 8.270 nan 0.000 0.443 29 Q N -0.936 118.968 119.800 0.174 0.000 2.478 29 Q HA -0.117 4.223 4.340 -0.000 0.000 0.286 29 Q C -0.847 175.299 176.000 0.244 0.000 1.299 29 Q CA 0.466 56.379 55.803 0.183 0.000 0.826 29 Q CB -1.868 26.980 28.738 0.183 0.000 1.199 29 Q HN 0.492 nan 8.270 nan 0.000 0.451 30 V N 1.344 121.327 119.914 0.116 0.000 2.637 30 V HA 0.259 4.379 4.120 -0.000 0.000 0.296 30 V C 0.307 176.420 176.094 0.031 0.000 1.046 30 V CA 0.786 63.081 62.300 -0.009 0.000 1.066 30 V CB 0.463 32.042 31.823 -0.406 0.000 0.968 30 V HN 0.474 nan 8.190 nan 0.000 0.483 31 H N 2.674 121.692 119.070 -0.087 0.000 3.085 31 H HA 0.774 5.330 4.556 -0.000 0.000 0.356 31 H C -0.856 174.469 175.328 -0.004 0.000 1.178 31 H CA -1.114 54.908 56.048 -0.043 0.000 1.214 31 H CB 1.298 31.120 29.762 0.099 0.000 1.881 31 H HN 0.637 nan 8.280 nan 0.000 0.538 32 I N -0.227 120.386 120.570 0.071 0.000 3.067 32 I HA 0.957 5.126 4.170 -0.000 0.000 0.312 32 I C -1.200 174.984 176.117 0.111 0.000 1.073 32 I CA -0.843 60.438 61.300 -0.032 0.000 1.016 32 I CB 2.730 40.600 38.000 -0.217 0.000 1.227 32 I HN 0.814 nan 8.210 nan 0.000 0.456 33 T N 0.506 115.072 114.554 0.020 0.000 2.749 33 T HA 0.197 4.546 4.350 -0.000 0.000 0.310 33 T C -1.117 173.562 174.700 -0.036 0.000 1.496 33 T CA -0.699 61.445 62.100 0.074 0.000 1.006 33 T CB 1.343 70.332 68.868 0.201 0.000 1.457 33 T HN 0.811 nan 8.240 nan 0.000 0.497 34 Q N 0.014 119.817 119.800 0.005 0.000 2.311 34 Q HA 0.462 4.802 4.340 -0.000 0.000 0.272 34 Q C 0.963 176.929 176.000 -0.056 0.000 1.012 34 Q CA 0.294 56.076 55.803 -0.036 0.000 0.891 34 Q CB 0.338 29.091 28.738 0.025 0.000 1.201 34 Q HN 0.962 nan 8.270 nan 0.000 0.391 35 G N 3.173 111.907 108.800 -0.110 0.000 3.126 35 G HA2 0.061 4.021 3.960 -0.000 0.000 0.224 35 G HA3 0.061 4.021 3.960 -0.000 0.000 0.224 35 G C -0.521 174.315 174.900 -0.107 0.000 1.142 35 G CA 0.286 45.314 45.100 -0.120 0.000 0.759 35 G HN 0.794 nan 8.290 nan 0.000 0.550 36 D N -1.330 119.024 120.400 -0.077 0.000 2.744 36 D HA 0.200 4.839 4.640 -0.000 0.000 0.304 36 D C 0.869 177.160 176.300 -0.015 0.000 1.179 36 D CA -0.936 53.029 54.000 -0.057 0.000 1.024 36 D CB 0.558 41.320 40.800 -0.063 0.000 1.453 36 D HN -0.184 nan 8.370 nan 0.000 0.529 37 L N 0.102 121.325 121.223 0.000 0.000 2.217 37 L HA 0.087 4.427 4.340 -0.000 0.000 0.211 37 L C 1.540 178.422 176.870 0.020 0.000 1.107 37 L CA 1.825 56.678 54.840 0.021 0.000 0.783 37 L CB -0.084 41.992 42.059 0.028 0.000 0.919 37 L HN 0.544 nan 8.230 nan 0.000 0.442 38 V N -4.420 115.516 119.914 0.037 0.000 3.477 38 V HA 0.649 4.768 4.120 -0.000 0.000 0.297 38 V C 1.102 177.283 176.094 0.145 0.000 1.433 38 V CA 0.459 62.811 62.300 0.087 0.000 1.052 38 V CB 0.194 32.099 31.823 0.138 0.000 0.895 38 V HN 0.404 nan 8.190 nan 0.000 0.438 39 G N 2.321 111.156 108.800 0.058 0.000 2.255 39 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.196 39 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.196 39 G C 0.753 175.594 174.900 -0.099 0.000 0.998 39 G CA -0.014 45.116 45.100 0.051 0.000 0.656 39 G HN 0.807 nan 8.290 nan 0.000 0.490 40 R N 0.097 120.472 120.500 -0.207 0.000 3.179 40 R HA 0.753 5.093 4.340 -0.000 0.000 0.317 40 R C 0.132 176.304 176.300 -0.213 0.000 1.331 40 R CA 0.477 56.400 56.100 -0.295 0.000 1.184 40 R CB 0.436 30.446 30.300 -0.483 0.000 1.408 40 R HN 1.163 nan 8.270 nan 0.000 0.598 41 A N 1.272 123.974 122.820 -0.197 0.000 2.589 41 A HA 0.661 4.981 4.320 -0.000 0.000 0.296 41 A C -1.172 176.255 177.584 -0.261 0.000 1.062 41 A CA -0.865 51.043 52.037 -0.215 0.000 0.686 41 A CB 1.892 20.795 19.000 -0.161 0.000 1.282 41 A HN 0.213 nan 8.150 nan 0.000 0.404 42 M N 1.784 121.180 119.600 -0.340 0.000 2.518 42 M HA 0.524 5.004 4.480 -0.000 0.000 0.300 42 M C -1.185 174.924 176.300 -0.319 0.000 1.175 42 M CA -0.303 54.747 55.300 -0.418 0.000 0.890 42 M CB 1.733 33.871 32.600 -0.769 0.000 1.710 42 M HN 0.643 nan 8.290 nan 0.000 0.453 43 I N 3.980 124.403 120.570 -0.245 0.000 2.330 43 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 43 I C -0.448 175.556 176.117 -0.189 0.000 1.001 43 I CA -0.623 60.578 61.300 -0.164 0.000 1.193 43 I CB 1.140 39.092 38.000 -0.079 0.000 1.345 43 I HN 0.391 nan 8.210 nan 0.000 0.461 44 I N 5.249 125.711 120.570 -0.180 0.000 2.359 44 I HA 0.403 4.573 4.170 -0.000 0.000 0.294 44 I C 0.056 176.166 176.117 -0.010 0.000 0.987 44 I CA -0.158 61.036 61.300 -0.177 0.000 1.225 44 I CB 1.293 39.171 38.000 -0.204 0.000 1.366 44 I HN 0.458 nan 8.210 nan 0.000 0.466 45 S N 6.078 121.699 115.700 -0.132 0.000 2.541 45 S HA 0.770 5.240 4.470 -0.000 0.000 0.280 45 S C -1.078 173.433 174.600 -0.148 0.000 1.112 45 S CA -0.734 57.240 58.200 -0.376 0.000 0.925 45 S CB 2.249 64.932 63.200 -0.862 0.000 1.067 45 S HN 0.733 nan 8.310 nan 0.000 0.479 46 W N 0.118 121.198 121.300 -0.366 0.000 2.923 46 W HA 0.820 5.480 4.660 -0.000 0.000 0.373 46 W C -2.463 174.039 176.519 -0.029 0.000 1.205 46 W CA -1.078 56.176 57.345 -0.152 0.000 1.180 46 W CB 0.427 29.840 29.460 -0.078 0.000 1.477 46 W HN 0.449 nan 8.180 nan 0.000 0.581 47 V N 1.973 122.021 119.914 0.222 0.000 2.709 47 V HA 0.708 4.828 4.120 -0.000 0.000 0.308 47 V C -0.302 175.970 176.094 0.296 0.000 1.062 47 V CA -0.620 61.756 62.300 0.126 0.000 0.901 47 V CB 1.758 33.618 31.823 0.061 0.000 1.003 47 V HN 0.669 nan 8.190 nan 0.000 0.425 48 T N 2.045 116.786 114.554 0.312 0.000 2.829 48 T HA 0.602 4.952 4.350 -0.000 0.000 0.280 48 T C 0.363 175.217 174.700 0.256 0.000 0.999 48 T CA -0.767 61.519 62.100 0.310 0.000 0.983 48 T CB 1.839 70.941 68.868 0.389 0.000 0.968 48 T HN 0.403 nan 8.240 nan 0.000 0.446 49 M N 0.905 120.591 119.600 0.144 0.000 2.491 49 M HA 0.144 4.624 4.480 -0.000 0.000 0.259 49 M C 0.643 177.020 176.300 0.128 0.000 1.163 49 M CA 0.231 55.583 55.300 0.087 0.000 1.109 49 M CB -0.187 32.423 32.600 0.016 0.000 1.353 49 M HN 0.639 nan 8.290 nan 0.000 0.500 50 D N 1.892 122.309 120.400 0.029 0.000 2.149 50 D HA 0.008 4.648 4.640 -0.000 0.000 0.206 50 D C 0.356 176.703 176.300 0.079 0.000 0.967 50 D CA 1.024 55.001 54.000 -0.040 0.000 0.848 50 D CB 0.472 40.982 40.800 -0.483 0.000 0.998 50 D HN 0.537 nan 8.370 nan 0.000 0.474 51 E N -1.682 118.517 120.200 -0.002 0.000 2.407 51 E HA 0.262 4.611 4.350 -0.000 0.000 0.279 51 E C -2.600 173.706 176.600 -0.491 0.000 1.012 51 E CA -1.488 54.787 56.400 -0.207 0.000 0.800 51 E CB 1.836 31.498 29.700 -0.064 0.000 1.276 51 E HN -0.362 nan 8.360 nan 0.000 0.452 52 P HA -0.251 nan 4.420 nan 0.000 0.219 52 P C 0.682 177.919 177.300 -0.106 0.000 1.159 52 P CA 3.099 65.678 63.100 -0.869 0.000 0.944 52 P CB -0.244 31.070 31.700 -0.642 0.000 0.792 53 G N -2.334 106.435 108.800 -0.053 0.000 2.725 53 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.220 53 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.220 53 G C -0.298 174.660 174.900 0.096 0.000 1.357 53 G CA -0.257 44.878 45.100 0.059 0.000 0.866 53 G HN 0.420 nan 8.290 nan 0.000 0.548 54 S N -1.217 114.530 115.700 0.078 0.000 2.578 54 S HA 0.670 5.140 4.470 -0.000 0.000 0.283 54 S C 1.027 175.700 174.600 0.122 0.000 1.195 54 S CA 0.499 58.757 58.200 0.096 0.000 1.050 54 S CB 1.330 64.581 63.200 0.085 0.000 1.012 54 S HN 1.332 nan 8.310 nan 0.000 0.511 55 S N 2.660 118.466 115.700 0.176 0.000 2.583 55 S HA 0.405 4.874 4.470 -0.000 0.000 0.239 55 S C 0.328 175.111 174.600 0.306 0.000 0.966 55 S CA -0.373 57.976 58.200 0.248 0.000 0.973 55 S CB 0.022 63.336 63.200 0.190 0.000 0.794 55 S HN 0.823 nan 8.310 nan 0.000 0.463 56 A N 1.215 124.176 122.820 0.236 0.000 2.302 56 A HA 0.715 5.035 4.320 -0.000 0.000 0.285 56 A C -0.223 177.477 177.584 0.194 0.000 1.105 56 A CA -0.342 51.812 52.037 0.195 0.000 0.816 56 A CB 0.617 19.700 19.000 0.138 0.000 1.067 56 A HN 0.240 nan 8.150 nan 0.000 0.489 57 V N 1.886 121.919 119.914 0.199 0.000 2.588 57 V HA 0.496 4.616 4.120 -0.000 0.000 0.304 57 V C 0.073 176.352 176.094 0.308 0.000 1.042 57 V CA -0.632 61.779 62.300 0.186 0.000 0.877 57 V CB 1.663 33.580 31.823 0.157 0.000 0.996 57 V HN 1.001 nan 8.190 nan 0.000 0.425 58 R N 3.934 124.627 120.500 0.321 0.000 2.407 58 R HA 0.691 5.030 4.340 -0.000 0.000 0.303 58 R C -1.492 175.163 176.300 0.593 0.000 0.981 58 R CA -0.364 55.979 56.100 0.406 0.000 0.905 58 R CB 1.284 31.783 30.300 0.333 0.000 1.099 58 R HN 0.792 nan 8.270 nan 0.000 0.459 59 Y N 1.436 121.991 120.300 0.425 0.000 2.609 59 Y HA 0.753 5.303 4.550 -0.000 0.000 0.336 59 Y C -1.903 174.339 175.900 0.571 0.000 1.129 59 Y CA -1.658 56.655 58.100 0.355 0.000 1.040 59 Y CB 0.941 39.533 38.460 0.221 0.000 1.310 59 Y HN 0.764 nan 8.280 nan 0.000 0.460 60 W N 0.576 122.075 121.300 0.332 0.000 3.153 60 W HA 0.735 5.395 4.660 -0.000 0.000 0.316 60 W C -1.778 174.865 176.519 0.206 0.000 1.255 60 W CA -1.021 56.432 57.345 0.179 0.000 1.192 60 W CB 0.623 30.113 29.460 0.050 0.000 1.400 60 W HN 0.851 nan 8.180 nan 0.000 0.568 61 S N -0.114 115.632 115.700 0.077 0.000 2.616 61 S HA 0.237 4.707 4.470 -0.000 0.000 0.277 61 S C 0.633 175.218 174.600 -0.025 0.000 1.234 61 S CA 0.068 58.026 58.200 -0.403 0.000 1.028 61 S CB 1.955 64.791 63.200 -0.606 0.000 0.988 61 S HN 0.793 nan 8.310 nan 0.000 0.522 62 E N 1.610 121.752 120.200 -0.096 0.000 2.097 62 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 62 E C 1.711 178.373 176.600 0.104 0.000 1.000 62 E CA 1.915 58.391 56.400 0.126 0.000 0.804 62 E CB -0.122 29.604 29.700 0.043 0.000 0.740 62 E HN 0.844 nan 8.360 nan 0.000 0.454 63 K N 0.451 120.860 120.400 0.016 0.000 1.974 63 K HA -0.082 4.237 4.320 -0.000 0.000 0.211 63 K C 1.299 177.926 176.600 0.046 0.000 1.039 63 K CA 1.161 57.463 56.287 0.025 0.000 0.947 63 K CB -0.506 31.992 32.500 -0.002 0.000 0.735 63 K HN -0.066 nan 8.250 nan 0.000 0.441 64 N N 1.374 120.098 118.700 0.040 0.000 2.663 64 N HA 0.025 4.765 4.740 -0.000 0.000 0.250 64 N C 0.252 175.823 175.510 0.101 0.000 1.129 64 N CA -0.210 52.873 53.050 0.055 0.000 0.995 64 N CB 0.762 39.279 38.487 0.050 0.000 1.324 64 N HN 0.490 nan 8.380 nan 0.000 0.512 65 G N 2.427 111.287 108.800 0.099 0.000 2.894 65 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.203 65 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.203 65 G C 0.767 175.673 174.900 0.009 0.000 1.173 65 G CA -0.235 44.930 45.100 0.109 0.000 0.854 65 G HN 0.640 nan 8.290 nan 0.000 0.510 66 R N 1.018 121.544 120.500 0.043 0.000 2.446 66 R HA 0.087 4.427 4.340 -0.000 0.000 0.325 66 R C -0.247 176.062 176.300 0.015 0.000 0.997 66 R CA -0.046 56.052 56.100 -0.003 0.000 1.010 66 R CB 0.135 30.442 30.300 0.012 0.000 0.946 66 R HN 0.089 nan 8.270 nan 0.000 0.422 67 K N 5.291 125.646 120.400 -0.075 0.000 2.349 67 K HA 0.133 4.453 4.320 -0.000 0.000 0.288 67 K C -0.270 176.280 176.600 -0.083 0.000 1.058 67 K CA -0.045 56.217 56.287 -0.041 0.000 0.953 67 K CB 1.021 33.393 32.500 -0.213 0.000 0.997 67 K HN 0.511 nan 8.250 nan 0.000 0.477 68 R N 2.172 122.544 120.500 -0.215 0.000 2.873 68 R HA 0.579 4.918 4.340 -0.000 0.000 0.264 68 R C -0.351 175.848 176.300 -0.169 0.000 1.026 68 R CA -0.758 55.163 56.100 -0.299 0.000 1.002 68 R CB 1.417 31.386 30.300 -0.552 0.000 1.174 68 R HN 0.442 nan 8.270 nan 0.000 0.488 69 I N 0.880 121.469 120.570 0.032 0.000 2.498 69 I HA 0.532 4.702 4.170 -0.000 0.000 0.290 69 I C -0.761 175.512 176.117 0.259 0.000 1.032 69 I CA -0.765 60.646 61.300 0.184 0.000 1.073 69 I CB 2.097 40.169 38.000 0.120 0.000 1.251 69 I HN 0.710 nan 8.210 nan 0.000 0.426 70 A N 6.583 129.591 122.820 0.313 0.000 2.337 70 A HA 0.712 5.032 4.320 -0.000 0.000 0.329 70 A C -0.844 176.839 177.584 0.165 0.000 1.146 70 A CA -0.645 51.527 52.037 0.226 0.000 0.800 70 A CB 1.479 20.587 19.000 0.181 0.000 1.220 70 A HN 0.498 nan 8.150 nan 0.000 0.472 71 K N 1.335 121.808 120.400 0.121 0.000 2.307 71 K HA 0.569 4.889 4.320 -0.000 0.000 0.263 71 K C 0.346 176.998 176.600 0.086 0.000 0.973 71 K CA 0.016 56.368 56.287 0.108 0.000 0.846 71 K CB 1.538 34.088 32.500 0.084 0.000 1.100 71 K HN 0.934 nan 8.250 nan 0.000 0.438 72 G N 2.291 111.151 108.800 0.101 0.000 2.890 72 G HA2 0.495 4.455 3.960 -0.000 0.000 0.189 72 G HA3 0.495 4.455 3.960 -0.000 0.000 0.189 72 G C -0.762 174.159 174.900 0.036 0.000 1.342 72 G CA -0.295 44.841 45.100 0.059 0.000 1.026 72 G HN 0.434 nan 8.290 nan 0.000 0.579 73 K N -0.807 119.593 120.400 -0.001 0.000 2.444 73 K HA 0.533 4.853 4.320 -0.000 0.000 0.252 73 K C -0.989 175.561 176.600 -0.082 0.000 0.993 73 K CA -0.734 55.545 56.287 -0.014 0.000 0.847 73 K CB 2.590 35.086 32.500 -0.006 0.000 1.340 73 K HN 0.371 nan 8.250 nan 0.000 0.446 74 M N 1.476 121.021 119.600 -0.091 0.000 2.535 74 M HA 0.430 4.910 4.480 -0.000 0.000 0.314 74 M C -1.370 174.857 176.300 -0.122 0.000 1.153 74 M CA -0.232 54.931 55.300 -0.229 0.000 0.924 74 M CB 2.010 34.471 32.600 -0.233 0.000 1.710 74 M HN 0.823 nan 8.290 nan 0.000 0.451 75 S N 1.477 117.092 115.700 -0.141 0.000 2.638 75 S HA 0.902 5.371 4.470 -0.000 0.000 0.274 75 S C -0.865 173.721 174.600 -0.023 0.000 1.157 75 S CA -0.673 57.535 58.200 0.013 0.000 0.826 75 S CB 2.011 65.305 63.200 0.158 0.000 1.139 75 S HN 0.836 nan 8.310 nan 0.000 0.474 76 T N -1.209 113.345 114.554 0.001 0.000 2.868 76 T HA 0.793 5.142 4.350 -0.000 0.000 0.306 76 T C -1.384 173.183 174.700 -0.221 0.000 1.224 76 T CA -0.834 61.163 62.100 -0.172 0.000 1.012 76 T CB 1.308 70.041 68.868 -0.226 0.000 1.221 76 T HN 1.502 nan 8.240 nan 0.000 0.499 77 Y N -0.982 119.034 120.300 -0.474 0.000 2.597 77 Y HA 0.840 5.389 4.550 -0.000 0.000 0.340 77 Y C -1.221 174.510 175.900 -0.283 0.000 1.097 77 Y CA -1.471 56.283 58.100 -0.577 0.000 1.037 77 Y CB 1.588 39.262 38.460 -1.309 0.000 1.305 77 Y HN 0.818 nan 8.280 nan 0.000 0.463 78 R N 1.947 122.384 120.500 -0.105 0.000 2.599 78 R HA 0.423 4.762 4.340 -0.000 0.000 0.295 78 R C -0.914 175.537 176.300 0.252 0.000 0.963 78 R CA -0.658 55.400 56.100 -0.071 0.000 0.883 78 R CB 1.935 32.178 30.300 -0.095 0.000 1.171 78 R HN 0.789 nan 8.270 nan 0.000 0.450 79 F N 1.508 121.597 119.950 0.233 0.000 2.324 79 F HA 0.209 4.735 4.527 -0.000 0.000 0.260 79 F C 0.957 176.911 175.800 0.257 0.000 1.073 79 F CA 0.599 58.778 58.000 0.298 0.000 1.073 79 F CB -0.042 39.168 39.000 0.350 0.000 1.114 79 F HN 0.468 nan 8.300 nan 0.000 0.588 80 F N 1.099 121.060 119.950 0.018 0.000 2.083 80 F HA 0.197 4.723 4.527 -0.000 0.000 0.225 80 F C 1.344 177.131 175.800 -0.021 0.000 1.146 80 F CA 0.435 58.339 58.000 -0.160 0.000 1.267 80 F CB -0.911 37.998 39.000 -0.152 0.000 1.684 80 F HN 0.056 nan 8.300 nan 0.000 0.436 81 N N -0.157 118.370 118.700 -0.289 0.000 2.268 81 N HA 0.018 4.758 4.740 -0.000 0.000 0.204 81 N C -0.568 174.922 175.510 -0.033 0.000 1.124 81 N CA -0.176 52.678 53.050 -0.327 0.000 0.838 81 N CB -0.930 37.323 38.487 -0.389 0.000 0.994 81 N HN 0.444 nan 8.380 nan 0.000 0.489 82 Y N 0.983 121.283 120.300 0.001 0.000 2.335 82 Y HA 0.569 5.118 4.550 -0.000 0.000 0.323 82 Y C -0.590 175.236 175.900 -0.124 0.000 1.224 82 Y CA -0.754 57.343 58.100 -0.005 0.000 1.241 82 Y CB 1.405 39.939 38.460 0.123 0.000 1.235 82 Y HN -0.033 nan 8.280 nan 0.000 0.492 83 S N 3.325 118.393 115.700 -1.053 0.000 2.736 83 S HA 0.285 4.755 4.470 -0.000 0.000 0.285 83 S C -0.899 172.919 174.600 -1.303 0.000 1.163 83 S CA -0.922 56.722 58.200 -0.926 0.000 1.025 83 S CB 0.812 63.677 63.200 -0.558 0.000 1.030 83 S HN 0.852 nan 8.310 nan 0.000 0.486 84 S N 2.661 117.660 115.700 -1.168 0.000 2.587 84 S HA 0.569 5.039 4.470 -0.000 0.000 0.260 84 S C 0.952 175.096 174.600 -0.761 0.000 1.353 84 S CA -0.107 57.561 58.200 -0.887 0.000 0.995 84 S CB 0.281 62.975 63.200 -0.844 0.000 0.912 84 S HN 0.828 nan 8.310 nan 0.000 0.568 85 G N -0.295 108.152 108.800 -0.589 0.000 2.582 85 G HA2 0.523 4.483 3.960 -0.000 0.000 0.232 85 G HA3 0.523 4.483 3.960 -0.000 0.000 0.232 85 G C -0.946 173.386 174.900 -0.946 0.000 1.458 85 G CA -1.020 43.630 45.100 -0.751 0.000 1.062 85 G HN 0.611 nan 8.290 nan 0.000 0.566 86 F N 0.401 120.235 119.950 -0.193 0.000 2.361 86 F HA 0.452 4.979 4.527 -0.000 0.000 0.364 86 F C 0.452 175.939 175.800 -0.522 0.000 1.120 86 F CA -0.520 57.284 58.000 -0.326 0.000 1.102 86 F CB 1.054 39.887 39.000 -0.279 0.000 1.183 86 F HN -0.006 nan 8.300 nan 0.000 0.476 87 I N 3.970 124.279 120.570 -0.435 0.000 2.441 87 I HA 0.236 4.405 4.170 -0.000 0.000 0.287 87 I C -0.378 175.211 176.117 -0.880 0.000 1.049 87 I CA -0.283 60.689 61.300 -0.546 0.000 1.381 87 I CB 0.629 38.432 38.000 -0.327 0.000 1.409 87 I HN 0.562 nan 8.210 nan 0.000 0.523 88 H N 4.232 122.697 119.070 -1.008 0.000 2.572 88 H HA 0.552 5.108 4.556 -0.000 0.000 0.359 88 H C -0.920 173.607 175.328 -1.335 0.000 1.134 88 H CA -0.649 54.675 56.048 -1.206 0.000 1.187 88 H CB 1.402 29.970 29.762 -1.989 0.000 1.597 88 H HN 0.439 nan 8.280 nan 0.000 0.524 89 H N 1.838 120.604 119.070 -0.508 0.000 3.013 89 H HA 0.326 4.882 4.556 -0.000 0.000 0.326 89 H C -0.905 174.304 175.328 -0.198 0.000 0.973 89 H CA -0.527 55.284 56.048 -0.395 0.000 1.369 89 H CB 1.626 31.081 29.762 -0.512 0.000 1.598 89 H HN 0.602 nan 8.280 nan 0.000 0.518 90 T N 2.658 117.219 114.554 0.012 0.000 2.861 90 T HA 0.339 4.689 4.350 -0.000 0.000 0.287 90 T C 0.117 174.807 174.700 -0.017 0.000 1.003 90 T CA -0.584 61.545 62.100 0.048 0.000 0.977 90 T CB 1.831 70.802 68.868 0.171 0.000 0.996 90 T HN 0.376 nan 8.240 nan 0.000 0.448 91 T N 3.452 117.978 114.554 -0.046 0.000 2.771 91 T HA 0.549 4.898 4.350 -0.000 0.000 0.281 91 T C 0.094 174.714 174.700 -0.134 0.000 0.982 91 T CA -0.507 61.530 62.100 -0.105 0.000 0.978 91 T CB 0.422 69.232 68.868 -0.096 0.000 0.930 91 T HN 0.417 nan 8.240 nan 0.000 0.447 92 I N 3.782 124.215 120.570 -0.229 0.000 2.331 92 I HA 0.451 4.620 4.170 -0.000 0.000 0.292 92 I C 0.616 176.579 176.117 -0.256 0.000 0.998 92 I CA -0.686 60.423 61.300 -0.317 0.000 1.267 92 I CB 1.142 38.804 38.000 -0.563 0.000 1.386 92 I HN 0.386 nan 8.210 nan 0.000 0.476 93 R N 4.227 124.631 120.500 -0.159 0.000 2.923 93 R HA 0.494 4.834 4.340 -0.000 0.000 0.252 93 R C -0.428 175.830 176.300 -0.069 0.000 1.130 93 R CA -1.069 54.964 56.100 -0.112 0.000 1.043 93 R CB 0.944 31.206 30.300 -0.062 0.000 1.205 93 R HN 0.383 nan 8.270 nan 0.000 0.495 94 K N 0.986 121.344 120.400 -0.069 0.000 3.257 94 K HA -0.207 4.113 4.320 -0.000 0.000 0.270 94 K C -0.569 176.016 176.600 -0.025 0.000 0.984 94 K CA 0.316 56.580 56.287 -0.039 0.000 0.739 94 K CB -1.679 30.831 32.500 0.017 0.000 1.351 94 K HN 0.394 nan 8.250 nan 0.000 0.463 95 L N 0.365 121.522 121.223 -0.109 0.000 2.456 95 L HA 0.252 4.592 4.340 -0.000 0.000 0.257 95 L C 0.799 177.662 176.870 -0.010 0.000 1.162 95 L CA -0.631 54.161 54.840 -0.079 0.000 0.808 95 L CB 0.426 42.330 42.059 -0.258 0.000 1.136 95 L HN 0.025 nan 8.230 nan 0.000 0.466 96 K N 0.159 120.687 120.400 0.213 0.000 2.118 96 K HA 0.343 4.663 4.320 -0.000 0.000 0.264 96 K C -0.984 175.721 176.600 0.175 0.000 1.000 96 K CA -0.224 56.166 56.287 0.172 0.000 0.929 96 K CB 0.698 33.337 32.500 0.230 0.000 1.021 96 K HN 0.132 nan 8.250 nan 0.000 0.463 97 Y N 1.438 121.833 120.300 0.158 0.000 2.326 97 Y HA 0.038 4.587 4.550 -0.000 0.000 0.333 97 Y C 0.810 176.798 175.900 0.147 0.000 1.240 97 Y CA 0.054 58.239 58.100 0.141 0.000 1.365 97 Y CB 0.534 39.053 38.460 0.097 0.000 1.289 97 Y HN 0.719 nan 8.280 nan 0.000 0.548 98 N N 0.731 119.632 118.700 0.334 0.000 2.696 98 N HA -0.199 4.541 4.740 -0.000 0.000 0.256 98 N C -1.594 174.020 175.510 0.173 0.000 1.031 98 N CA 1.086 54.271 53.050 0.225 0.000 0.730 98 N CB -0.791 37.800 38.487 0.174 0.000 0.894 98 N HN 0.685 nan 8.380 nan 0.000 0.544 99 T N 0.628 115.300 114.554 0.197 0.000 2.933 99 T HA 0.311 4.660 4.350 -0.000 0.000 0.305 99 T C -0.319 174.394 174.700 0.022 0.000 1.092 99 T CA -0.819 61.319 62.100 0.064 0.000 1.008 99 T CB 2.010 70.896 68.868 0.030 0.000 1.102 99 T HN 0.290 nan 8.240 nan 0.000 0.469 100 K N 1.937 122.239 120.400 -0.163 0.000 2.205 100 K HA 0.510 4.830 4.320 -0.000 0.000 0.279 100 K C -1.472 174.813 176.600 -0.526 0.000 1.027 100 K CA -0.377 55.757 56.287 -0.256 0.000 0.932 100 K CB 0.595 32.925 32.500 -0.284 0.000 1.032 100 K HN 0.577 nan 8.250 nan 0.000 0.466 101 Y N 1.987 121.881 120.300 -0.677 0.000 2.536 101 Y HA 0.343 4.893 4.550 -0.000 0.000 0.347 101 Y C -1.054 174.246 175.900 -1.000 0.000 1.000 101 Y CA -0.661 56.973 58.100 -0.776 0.000 1.051 101 Y CB 1.610 39.492 38.460 -0.963 0.000 1.259 101 Y HN 0.461 nan 8.280 nan 0.000 0.468 102 Y N 1.762 121.686 120.300 -0.627 0.000 2.429 102 Y HA 0.482 5.032 4.550 -0.000 0.000 0.342 102 Y C -0.923 174.594 175.900 -0.639 0.000 1.004 102 Y CA -1.241 56.385 58.100 -0.790 0.000 1.075 102 Y CB 1.528 39.153 38.460 -1.391 0.000 1.214 102 Y HN 0.476 nan 8.280 nan 0.000 0.455 103 Y N -0.987 119.196 120.300 -0.194 0.000 2.492 103 Y HA 0.787 5.337 4.550 -0.000 0.000 0.346 103 Y C -1.273 174.683 175.900 0.095 0.000 0.997 103 Y CA -1.371 56.731 58.100 0.003 0.000 1.025 103 Y CB 1.547 40.085 38.460 0.130 0.000 1.263 103 Y HN 0.552 nan 8.280 nan 0.000 0.454 104 E N 2.399 122.744 120.200 0.241 0.000 2.238 104 E HA 0.710 5.060 4.350 -0.000 0.000 0.267 104 E C -1.679 174.971 176.600 0.084 0.000 0.887 104 E CA -1.291 55.186 56.400 0.128 0.000 0.769 104 E CB 3.237 33.051 29.700 0.190 0.000 1.187 104 E HN 0.570 nan 8.360 nan 0.000 0.416 105 V N 0.885 120.759 119.914 -0.066 0.000 2.925 105 V HA 0.642 4.762 4.120 -0.000 0.000 0.311 105 V C 0.021 175.932 176.094 -0.305 0.000 1.104 105 V CA 0.451 62.528 62.300 -0.372 0.000 0.954 105 V CB 1.933 33.344 31.823 -0.685 0.000 1.022 105 V HN 0.921 nan 8.190 nan 0.000 0.427 106 G N 4.375 113.002 108.800 -0.288 0.000 2.255 106 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.239 106 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.239 106 G C 0.335 175.217 174.900 -0.031 0.000 1.083 106 G CA 0.284 45.319 45.100 -0.108 0.000 0.826 106 G HN 0.782 nan 8.290 nan 0.000 0.493 107 L N -1.218 119.998 121.223 -0.012 0.000 2.131 107 L HA -0.041 4.298 4.340 -0.000 0.000 0.210 107 L C 3.078 179.965 176.870 0.029 0.000 1.092 107 L CA 1.766 56.616 54.840 0.017 0.000 0.759 107 L CB -0.459 41.622 42.059 0.036 0.000 0.903 107 L HN 0.372 nan 8.230 nan 0.000 0.435 108 R N 0.082 120.606 120.500 0.040 0.000 2.066 108 R HA -0.088 4.251 4.340 -0.000 0.000 0.232 108 R C 1.571 177.911 176.300 0.066 0.000 1.131 108 R CA 1.895 58.026 56.100 0.052 0.000 0.955 108 R CB 0.011 30.348 30.300 0.061 0.000 0.851 108 R HN 0.458 nan 8.270 nan 0.000 0.432 109 N N -1.733 117.017 118.700 0.083 0.000 3.048 109 N HA 0.046 4.786 4.740 -0.000 0.000 0.225 109 N C -0.562 174.997 175.510 0.081 0.000 1.103 109 N CA 0.279 53.399 53.050 0.117 0.000 1.182 109 N CB 0.510 39.146 38.487 0.248 0.000 1.553 109 N HN -0.149 nan 8.380 nan 0.000 0.584 110 T N 1.353 115.949 114.554 0.071 0.000 2.738 110 T HA 0.359 4.709 4.350 -0.000 0.000 0.298 110 T C -0.551 174.152 174.700 0.006 0.000 0.962 110 T CA -0.195 61.930 62.100 0.041 0.000 0.972 110 T CB 0.902 69.799 68.868 0.049 0.000 0.928 110 T HN 0.023 nan 8.240 nan 0.000 0.474 111 T N 5.063 119.611 114.554 -0.009 0.000 2.889 111 T HA 0.453 4.803 4.350 -0.000 0.000 0.291 111 T C 0.387 175.045 174.700 -0.070 0.000 0.995 111 T CA -0.557 61.521 62.100 -0.036 0.000 1.092 111 T CB 0.604 69.459 68.868 -0.022 0.000 0.954 111 T HN 0.412 nan 8.240 nan 0.000 0.506 112 R N 1.428 121.863 120.500 -0.107 0.000 2.628 112 R HA 0.563 4.902 4.340 -0.000 0.000 0.288 112 R C -0.454 175.617 176.300 -0.382 0.000 0.980 112 R CA -0.926 55.029 56.100 -0.241 0.000 0.891 112 R CB 2.429 32.627 30.300 -0.171 0.000 1.188 112 R HN 0.473 nan 8.270 nan 0.000 0.450 113 R N 2.744 122.867 120.500 -0.629 0.000 2.664 113 R HA 0.575 4.915 4.340 -0.000 0.000 0.286 113 R C -1.272 174.394 176.300 -1.056 0.000 0.967 113 R CA -0.233 55.523 56.100 -0.573 0.000 0.933 113 R CB 0.902 31.061 30.300 -0.235 0.000 1.146 113 R HN 0.445 nan 8.270 nan 0.000 0.468 114 F N -0.092 119.550 119.950 -0.515 0.000 2.754 114 F HA 0.512 5.039 4.527 -0.000 0.000 0.320 114 F C -0.481 175.086 175.800 -0.388 0.000 1.156 114 F CA -0.660 57.026 58.000 -0.523 0.000 0.950 114 F CB 2.264 40.604 39.000 -1.099 0.000 1.388 114 F HN 0.656 nan 8.300 nan 0.000 0.485 115 S N 0.384 116.160 115.700 0.127 0.000 2.550 115 S HA 0.881 5.351 4.470 -0.000 0.000 0.270 115 S C -1.524 173.228 174.600 0.253 0.000 1.145 115 S CA -0.797 57.371 58.200 -0.054 0.000 0.852 115 S CB 2.321 65.320 63.200 -0.335 0.000 1.119 115 S HN 0.880 nan 8.310 nan 0.000 0.465 116 F N -0.969 119.075 119.950 0.156 0.000 2.662 116 F HA 0.853 5.379 4.527 -0.000 0.000 0.312 116 F C -1.771 174.105 175.800 0.127 0.000 1.113 116 F CA -1.610 56.497 58.000 0.179 0.000 0.951 116 F CB 0.829 39.939 39.000 0.183 0.000 1.344 116 F HN 0.590 nan 8.300 nan 0.000 0.462 117 I N 1.973 122.802 120.570 0.432 0.000 2.436 117 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 117 I C -0.135 176.230 176.117 0.413 0.000 1.010 117 I CA -0.924 60.570 61.300 0.324 0.000 1.098 117 I CB 2.371 40.481 38.000 0.183 0.000 1.266 117 I HN 0.845 nan 8.210 nan 0.000 0.434 118 T N 4.142 118.951 114.554 0.426 0.000 2.856 118 T HA 0.291 4.641 4.350 -0.000 0.000 0.306 118 T C -2.272 172.609 174.700 0.302 0.000 1.062 118 T CA -1.093 61.209 62.100 0.336 0.000 1.083 118 T CB 0.702 69.750 68.868 0.300 0.000 0.984 118 T HN 0.360 nan 8.240 nan 0.000 0.542 119 P HA 0.435 nan 4.420 nan 0.000 0.281 119 P C -2.861 174.616 177.300 0.296 0.000 1.281 119 P CA -2.116 61.147 63.100 0.271 0.000 0.811 119 P CB -0.181 31.565 31.700 0.077 0.000 1.154 120 P HA 0.145 nan 4.420 nan 0.000 0.272 120 P C -0.143 177.060 177.300 -0.161 0.000 1.240 120 P CA -0.088 63.048 63.100 0.061 0.000 0.791 120 P CB 0.187 31.918 31.700 0.052 0.000 0.978 121 Q N 0.766 120.232 119.800 -0.557 0.000 2.395 121 Q HA 0.121 4.460 4.340 -0.000 0.000 0.271 121 Q C -0.183 175.588 176.000 -0.382 0.000 1.026 121 Q CA -0.200 54.965 55.803 -1.063 0.000 0.900 121 Q CB 0.185 28.384 28.738 -0.900 0.000 1.266 121 Q HN 0.543 nan 8.270 nan 0.000 0.430 122 T N 0.668 115.079 114.554 -0.239 0.000 2.934 122 T HA 0.486 4.835 4.350 -0.000 0.000 0.306 122 T C 0.294 174.963 174.700 -0.051 0.000 1.042 122 T CA -0.037 62.022 62.100 -0.069 0.000 1.145 122 T CB 0.815 69.684 68.868 0.002 0.000 0.982 122 T HN 0.710 nan 8.240 nan 0.000 0.544 123 G N 1.571 110.371 108.800 0.000 0.000 2.646 123 G HA2 0.471 4.431 3.960 -0.000 0.000 0.291 123 G HA3 0.471 4.431 3.960 -0.000 0.000 0.291 123 G C -0.023 174.897 174.900 0.033 0.000 1.445 123 G CA -0.777 44.326 45.100 0.005 0.000 0.814 123 G HN 0.659 nan 8.290 nan 0.000 0.495 124 L N -0.129 121.089 121.223 -0.008 0.000 2.046 124 L HA 0.128 4.468 4.340 -0.000 0.000 0.208 124 L C 1.420 178.262 176.870 -0.048 0.000 1.077 124 L CA 1.983 56.782 54.840 -0.068 0.000 0.747 124 L CB -0.072 41.884 42.059 -0.172 0.000 0.896 124 L HN 0.568 nan 8.230 nan 0.000 0.432 125 D N -1.080 119.307 120.400 -0.021 0.000 2.462 125 D HA 0.139 4.778 4.640 -0.000 0.000 0.221 125 D C -0.114 176.234 176.300 0.080 0.000 1.173 125 D CA 0.028 54.045 54.000 0.027 0.000 0.831 125 D CB 0.649 41.440 40.800 -0.015 0.000 1.001 125 D HN 0.028 nan 8.370 nan 0.000 0.499 126 V N 4.410 124.380 119.914 0.093 0.000 2.439 126 V HA 0.129 4.249 4.120 -0.000 0.000 0.271 126 V C -1.768 174.423 176.094 0.161 0.000 1.040 126 V CA -0.915 61.447 62.300 0.104 0.000 1.002 126 V CB 0.766 32.637 31.823 0.079 0.000 1.000 126 V HN 0.027 nan 8.190 nan 0.000 0.477 127 P HA 0.408 nan 4.420 nan 0.000 0.279 127 P C -1.337 176.083 177.300 0.199 0.000 1.252 127 P CA -0.355 62.835 63.100 0.151 0.000 0.811 127 P CB 1.348 33.105 31.700 0.096 0.000 1.035 128 Y N -1.069 119.202 120.300 -0.048 0.000 2.638 128 Y HA 0.353 4.903 4.550 -0.000 0.000 0.334 128 Y C -1.196 174.559 175.900 -0.241 0.000 1.182 128 Y CA -0.362 57.633 58.100 -0.174 0.000 1.102 128 Y CB 1.626 39.938 38.460 -0.246 0.000 1.343 128 Y HN 0.494 nan 8.280 nan 0.000 0.463 129 T N 4.359 118.554 114.554 -0.598 0.000 2.809 129 T HA 0.690 5.040 4.350 -0.000 0.000 0.284 129 T C -1.509 172.984 174.700 -0.345 0.000 0.992 129 T CA -0.218 61.686 62.100 -0.326 0.000 0.957 129 T CB -0.021 68.713 68.868 -0.223 0.000 0.942 129 T HN 0.320 nan 8.240 nan 0.000 0.439 130 F N 2.577 122.581 119.950 0.090 0.000 2.422 130 F HA 0.679 5.206 4.527 -0.000 0.000 0.333 130 F C 1.197 177.010 175.800 0.021 0.000 1.095 130 F CA -0.496 57.547 58.000 0.073 0.000 1.038 130 F CB 1.732 40.764 39.000 0.053 0.000 1.156 130 F HN 0.809 nan 8.300 nan 0.000 0.483 131 G N 2.005 110.897 108.800 0.153 0.000 2.412 131 G HA2 0.635 4.595 3.960 -0.000 0.000 0.318 131 G HA3 0.635 4.595 3.960 -0.000 0.000 0.318 131 G C -1.684 173.086 174.900 -0.217 0.000 1.146 131 G CA -0.564 44.535 45.100 -0.000 0.000 0.882 131 G HN 0.500 nan 8.290 nan 0.000 0.501 132 L N 1.334 122.432 121.223 -0.207 0.000 2.372 132 L HA 0.539 4.879 4.340 -0.000 0.000 0.274 132 L C -0.403 176.345 176.870 -0.204 0.000 0.988 132 L CA -0.198 54.482 54.840 -0.266 0.000 0.833 132 L CB 1.625 43.536 42.059 -0.246 0.000 1.236 132 L HN 0.344 nan 8.230 nan 0.000 0.410 133 I N 2.238 122.620 120.570 -0.313 0.000 2.582 133 I HA 0.787 4.957 4.170 -0.000 0.000 0.292 133 I C 0.009 175.882 176.117 -0.406 0.000 1.066 133 I CA -0.644 60.502 61.300 -0.256 0.000 1.053 133 I CB 2.324 40.127 38.000 -0.328 0.000 1.241 133 I HN 0.622 nan 8.210 nan 0.000 0.421 134 G N 2.098 110.744 108.800 -0.257 0.000 2.706 134 G HA2 0.405 4.365 3.960 -0.000 0.000 0.297 134 G HA3 0.405 4.365 3.960 -0.000 0.000 0.297 134 G C -0.670 174.205 174.900 -0.042 0.000 1.403 134 G CA -0.267 44.621 45.100 -0.352 0.000 0.954 134 G HN 0.756 nan 8.290 nan 0.000 0.500 135 D N -0.194 120.251 120.400 0.076 0.000 2.800 135 D HA -0.167 4.472 4.640 -0.000 0.000 0.232 135 D C 1.541 178.071 176.300 0.385 0.000 1.137 135 D CA 0.644 54.866 54.000 0.370 0.000 0.718 135 D CB -0.142 40.886 40.800 0.380 0.000 1.084 135 D HN 0.325 nan 8.370 nan 0.000 0.432 136 L N 0.370 121.929 121.223 0.560 0.000 1.961 136 L HA 0.011 4.350 4.340 -0.000 0.000 0.210 136 L C 1.745 178.926 176.870 0.518 0.000 1.072 136 L CA 3.174 58.377 54.840 0.606 0.000 0.749 136 L CB -0.789 41.848 42.059 0.963 0.000 0.889 136 L HN 0.530 nan 8.230 nan 0.000 0.432 137 G N -0.854 108.335 108.800 0.649 0.000 2.601 137 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.252 137 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.252 137 G C -0.132 175.123 174.900 0.591 0.000 1.294 137 G CA 0.313 45.677 45.100 0.440 0.000 0.912 137 G HN 0.887 nan 8.290 nan 0.000 0.574 138 Q N -1.174 118.805 119.800 0.298 0.000 2.409 138 Q HA 0.540 4.879 4.340 -0.000 0.000 0.345 138 Q C 0.291 176.238 176.000 -0.089 0.000 0.847 138 Q CA 0.228 56.132 55.803 0.169 0.000 1.092 138 Q CB 0.411 29.353 28.738 0.341 0.000 1.377 138 Q HN 1.261 nan 8.270 nan 0.000 0.399 139 S N -0.918 114.703 115.700 -0.132 0.000 2.707 139 S HA 0.446 4.916 4.470 -0.000 0.000 0.276 139 S C 0.556 174.972 174.600 -0.308 0.000 1.179 139 S CA -0.647 57.420 58.200 -0.222 0.000 0.992 139 S CB 0.227 63.349 63.200 -0.131 0.000 1.030 139 S HN 0.276 nan 8.310 nan 0.000 0.554 140 F N 0.850 120.715 119.950 -0.141 0.000 2.161 140 F HA -0.077 4.450 4.527 -0.000 0.000 0.300 140 F C 2.354 178.055 175.800 -0.164 0.000 1.089 140 F CA 1.407 59.316 58.000 -0.151 0.000 1.282 140 F CB -0.628 38.305 39.000 -0.112 0.000 1.010 140 F HN 0.534 nan 8.300 nan 0.000 0.485 141 D N 0.035 120.409 120.400 -0.043 0.000 2.133 141 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 141 D C 2.314 178.504 176.300 -0.183 0.000 0.997 141 D CA 1.815 55.662 54.000 -0.254 0.000 0.840 141 D CB -0.327 40.060 40.800 -0.688 0.000 0.947 141 D HN 0.242 nan 8.370 nan 0.000 0.452 142 S N 0.937 116.568 115.700 -0.114 0.000 2.368 142 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 142 S C 1.716 176.446 174.600 0.218 0.000 1.030 142 S CA 1.032 59.286 58.200 0.088 0.000 0.999 142 S CB -0.361 62.962 63.200 0.204 0.000 0.844 142 S HN 0.235 nan 8.310 nan 0.000 0.459 143 N N 1.382 120.142 118.700 0.100 0.000 2.104 143 N HA -0.109 4.631 4.740 -0.000 0.000 0.190 143 N C 1.595 177.204 175.510 0.166 0.000 1.024 143 N CA 2.004 55.158 53.050 0.173 0.000 0.853 143 N CB -0.743 37.740 38.487 -0.007 0.000 1.008 143 N HN 0.356 nan 8.380 nan 0.000 0.424 144 T N -0.690 113.908 114.554 0.074 0.000 2.674 144 T HA -0.103 4.246 4.350 -0.000 0.000 0.265 144 T C 1.725 176.422 174.700 -0.006 0.000 1.039 144 T CA 1.979 64.093 62.100 0.023 0.000 1.150 144 T CB -0.842 67.987 68.868 -0.064 0.000 0.864 144 T HN 0.348 nan 8.240 nan 0.000 0.427 145 T N 2.652 117.203 114.554 -0.005 0.000 2.652 145 T HA -0.098 4.251 4.350 -0.000 0.000 0.267 145 T C 1.889 176.649 174.700 0.100 0.000 1.039 145 T CA 1.032 63.156 62.100 0.041 0.000 1.153 145 T CB -0.622 68.306 68.868 0.100 0.000 0.863 145 T HN 0.087 nan 8.240 nan 0.000 0.428 146 L N 1.445 122.768 121.223 0.167 0.000 2.079 146 L HA -0.117 4.222 4.340 -0.000 0.000 0.210 146 L C 2.444 179.425 176.870 0.184 0.000 1.081 146 L CA 1.652 56.607 54.840 0.192 0.000 0.752 146 L CB -0.855 41.334 42.059 0.216 0.000 0.896 146 L HN 0.195 nan 8.230 nan 0.000 0.433 147 S N -1.694 114.112 115.700 0.178 0.000 2.345 147 S HA -0.197 4.273 4.470 -0.000 0.000 0.220 147 S C 1.870 176.576 174.600 0.177 0.000 1.031 147 S CA 1.160 59.458 58.200 0.164 0.000 0.996 147 S CB -0.836 62.469 63.200 0.176 0.000 0.882 147 S HN 0.600 nan 8.310 nan 0.000 0.445 148 H N -0.664 118.428 119.070 0.038 0.000 2.394 148 H HA -0.201 4.355 4.556 -0.000 0.000 0.297 148 H C 2.161 177.458 175.328 -0.051 0.000 1.113 148 H CA 1.963 58.035 56.048 0.040 0.000 1.277 148 H CB -0.230 29.617 29.762 0.142 0.000 1.370 148 H HN 0.463 nan 8.280 nan 0.000 0.506 149 Y N 1.896 122.038 120.300 -0.263 0.000 2.200 149 Y HA -0.174 4.376 4.550 -0.000 0.000 0.290 149 Y C 2.167 177.964 175.900 -0.172 0.000 1.137 149 Y CA 1.459 59.251 58.100 -0.514 0.000 1.163 149 Y CB -0.199 37.925 38.460 -0.559 0.000 0.988 149 Y HN 0.157 nan 8.280 nan 0.000 0.518 150 E N -0.053 120.047 120.200 -0.166 0.000 2.204 150 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 150 E C 1.889 178.365 176.600 -0.207 0.000 0.990 150 E CA 1.426 57.701 56.400 -0.207 0.000 0.821 150 E CB -0.199 29.484 29.700 -0.029 0.000 0.750 150 E HN 0.510 nan 8.360 nan 0.000 0.477 151 L N 0.310 121.448 121.223 -0.142 0.000 2.529 151 L HA 0.099 4.439 4.340 -0.000 0.000 0.223 151 L C 0.889 177.674 176.870 -0.142 0.000 1.113 151 L CA -0.374 54.390 54.840 -0.127 0.000 0.861 151 L CB 0.223 42.223 42.059 -0.099 0.000 1.012 151 L HN -0.155 nan 8.230 nan 0.000 0.461 152 S N 1.992 117.599 115.700 -0.155 0.000 2.784 152 S HA -0.014 4.456 4.470 -0.000 0.000 0.322 152 S C -1.003 173.516 174.600 -0.135 0.000 1.234 152 S CA -0.835 57.298 58.200 -0.112 0.000 1.064 152 S CB 0.631 63.791 63.200 -0.066 0.000 0.787 152 S HN 0.135 nan 8.310 nan 0.000 0.506 153 P HA -0.144 nan 4.420 nan 0.000 0.218 153 P C -0.195 177.049 177.300 -0.093 0.000 1.148 153 P CA 1.153 64.198 63.100 -0.091 0.000 0.822 153 P CB -0.065 31.592 31.700 -0.072 0.000 0.784 154 K N 1.461 121.805 120.400 -0.094 0.000 2.263 154 K HA 0.301 4.621 4.320 -0.000 0.000 0.282 154 K C -0.279 176.241 176.600 -0.135 0.000 1.089 154 K CA -0.899 55.330 56.287 -0.096 0.000 0.907 154 K CB 0.324 32.775 32.500 -0.082 0.000 1.148 154 K HN -0.103 nan 8.250 nan 0.000 0.470 155 K N 1.346 121.652 120.400 -0.158 0.000 2.322 155 K HA 0.266 4.586 4.320 -0.000 0.000 0.283 155 K C 0.381 176.845 176.600 -0.227 0.000 1.042 155 K CA -0.542 55.613 56.287 -0.220 0.000 0.958 155 K CB 0.607 32.988 32.500 -0.198 0.000 0.984 155 K HN 0.625 nan 8.250 nan 0.000 0.473 156 G N 1.511 110.139 108.800 -0.287 0.000 2.527 156 G HA2 0.121 4.080 3.960 -0.000 0.000 0.248 156 G HA3 0.121 4.080 3.960 -0.000 0.000 0.248 156 G C -0.366 174.462 174.900 -0.120 0.000 1.231 156 G CA -0.639 44.395 45.100 -0.109 0.000 0.838 156 G HN 0.740 nan 8.290 nan 0.000 0.570 157 Q N -0.857 118.833 119.800 -0.183 0.000 2.189 157 Q HA 0.205 4.545 4.340 -0.000 0.000 0.223 157 Q C -0.378 175.640 176.000 0.031 0.000 0.828 157 Q CA 0.309 55.980 55.803 -0.219 0.000 0.967 157 Q CB 1.286 29.567 28.738 -0.762 0.000 1.139 157 Q HN 0.494 nan 8.270 nan 0.000 0.497 158 T N 0.022 114.647 114.554 0.119 0.000 3.486 158 T HA 0.195 4.544 4.350 -0.000 0.000 0.375 158 T C -1.239 173.535 174.700 0.123 0.000 1.459 158 T CA -0.518 61.716 62.100 0.223 0.000 1.151 158 T CB 1.950 71.050 68.868 0.386 0.000 1.336 158 T HN -0.175 nan 8.240 nan 0.000 0.477 159 V N 4.138 123.964 119.914 -0.145 0.000 2.481 159 V HA 0.512 4.632 4.120 -0.000 0.000 0.286 159 V C -0.118 175.794 176.094 -0.305 0.000 1.042 159 V CA -0.748 61.253 62.300 -0.498 0.000 0.928 159 V CB 1.369 32.350 31.823 -1.404 0.000 0.986 159 V HN 0.680 nan 8.190 nan 0.000 0.462 160 L N 5.355 126.425 121.223 -0.255 0.000 2.262 160 L HA 0.459 4.799 4.340 -0.000 0.000 0.288 160 L C -0.632 176.131 176.870 -0.179 0.000 1.035 160 L CA -0.143 54.585 54.840 -0.187 0.000 0.820 160 L CB 0.779 42.674 42.059 -0.274 0.000 1.204 160 L HN 0.528 nan 8.230 nan 0.000 0.424 161 F N 3.465 123.312 119.950 -0.172 0.000 2.410 161 F HA 0.273 4.800 4.527 -0.000 0.000 0.349 161 F C 0.644 176.523 175.800 0.131 0.000 1.117 161 F CA -0.199 57.792 58.000 -0.015 0.000 1.104 161 F CB 1.506 40.573 39.000 0.111 0.000 1.122 161 F HN 0.098 nan 8.300 nan 0.000 0.483 162 V N 5.826 125.562 119.914 -0.297 0.000 3.421 162 V HA 0.381 4.501 4.120 -0.000 0.000 0.316 162 V C 0.582 176.814 176.094 0.230 0.000 1.347 162 V CA 0.914 63.218 62.300 0.008 0.000 1.183 162 V CB -0.725 31.080 31.823 -0.030 0.000 1.092 162 V HN 1.128 nan 8.190 nan 0.000 0.433 163 G N 0.146 109.156 108.800 0.350 0.000 2.570 163 G HA2 0.071 4.031 3.960 -0.000 0.000 0.686 163 G HA3 0.071 4.031 3.960 -0.000 0.000 0.686 163 G C -0.769 174.396 174.900 0.443 0.000 1.257 163 G CA -0.564 44.796 45.100 0.434 0.000 0.846 163 G HN 0.277 nan 8.290 nan 0.000 0.627 164 D N -0.958 119.523 120.400 0.135 0.000 4.044 164 D HA -0.114 4.526 4.640 -0.000 0.000 0.242 164 D C 1.260 177.661 176.300 0.169 0.000 1.076 164 D CA 1.211 55.219 54.000 0.014 0.000 1.171 164 D CB -0.878 40.016 40.800 0.156 0.000 0.866 164 D HN 0.628 nan 8.370 nan 0.000 0.413 165 L N 1.241 122.346 121.223 -0.196 0.000 2.062 165 L HA 0.013 4.353 4.340 -0.000 0.000 0.202 165 L C 2.504 178.699 176.870 -1.125 0.000 1.079 165 L CA 2.148 56.607 54.840 -0.635 0.000 0.755 165 L CB -0.622 40.757 42.059 -1.134 0.000 0.913 165 L HN 0.514 nan 8.230 nan 0.000 0.445 166 S N -4.081 110.809 115.700 -1.350 0.000 2.559 166 S HA 0.082 4.552 4.470 -0.000 0.000 0.226 166 S C 0.397 174.757 174.600 -0.400 0.000 1.030 166 S CA -0.235 57.281 58.200 -1.141 0.000 0.956 166 S CB -0.132 62.170 63.200 -1.497 0.000 0.900 166 S HN 0.306 nan 8.310 nan 0.000 0.510 167 Y N 0.283 120.240 120.300 -0.572 0.000 4.177 167 Y HA -0.332 4.218 4.550 -0.000 0.000 0.227 167 Y C 1.673 177.436 175.900 -0.229 0.000 1.154 167 Y CA 0.030 57.919 58.100 -0.352 0.000 1.887 167 Y CB -2.082 36.228 38.460 -0.250 0.000 1.594 167 Y HN 0.498 nan 8.280 nan 0.000 0.668 168 A N 0.489 123.101 122.820 -0.348 0.000 2.015 168 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 168 A C 2.014 179.574 177.584 -0.041 0.000 1.163 168 A CA 1.602 53.528 52.037 -0.185 0.000 0.646 168 A CB -0.382 18.286 19.000 -0.554 0.000 0.806 168 A HN 0.611 nan 8.150 nan 0.000 0.448 169 D N -0.111 120.165 120.400 -0.206 0.000 2.378 169 D HA -0.158 4.481 4.640 -0.000 0.000 0.222 169 D C 1.559 177.652 176.300 -0.344 0.000 0.980 169 D CA 0.640 54.353 54.000 -0.477 0.000 0.907 169 D CB -0.481 39.981 40.800 -0.563 0.000 0.899 169 D HN 0.552 nan 8.370 nan 0.000 0.527 170 R N -0.932 119.466 120.500 -0.170 0.000 2.200 170 R HA 0.054 4.394 4.340 -0.000 0.000 0.208 170 R C 0.303 176.395 176.300 -0.346 0.000 1.033 170 R CA 0.117 56.052 56.100 -0.275 0.000 1.000 170 R CB -0.117 29.940 30.300 -0.405 0.000 0.906 170 R HN 0.217 nan 8.270 nan 0.000 0.462 171 Y N 2.098 122.324 120.300 -0.123 0.000 2.314 171 Y HA 0.137 4.687 4.550 -0.000 0.000 0.334 171 Y C -1.709 174.182 175.900 -0.016 0.000 1.266 171 Y CA -2.644 55.419 58.100 -0.063 0.000 1.391 171 Y CB 0.039 38.467 38.460 -0.054 0.000 1.306 171 Y HN -0.054 nan 8.280 nan 0.000 0.558 172 P HA -0.030 nan 4.420 nan 0.000 0.271 172 P C -0.873 176.551 177.300 0.206 0.000 1.216 172 P CA 0.141 63.324 63.100 0.139 0.000 0.776 172 P CB 0.370 32.138 31.700 0.112 0.000 0.881 173 N N 1.225 120.044 118.700 0.199 0.000 2.708 173 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 173 N C -0.108 175.672 175.510 0.449 0.000 1.097 173 N CA 0.545 53.724 53.050 0.216 0.000 0.710 173 N CB -1.952 36.652 38.487 0.194 0.000 1.032 173 N HN 0.700 nan 8.380 nan 0.000 0.551 174 H N -2.371 116.791 119.070 0.154 0.000 2.781 174 H HA -0.209 4.347 4.556 -0.000 0.000 0.301 174 H C 0.028 175.367 175.328 0.018 0.000 1.124 174 H CA 0.541 56.629 56.048 0.067 0.000 1.154 174 H CB -1.028 28.688 29.762 -0.077 0.000 1.355 174 H HN 0.463 nan 8.280 nan 0.000 0.385 175 D N 1.344 121.864 120.400 0.200 0.000 7.900 175 D HA -0.164 4.476 4.640 -0.000 0.000 0.177 175 D C 0.923 177.167 176.300 -0.094 0.000 1.430 175 D CA 0.694 54.737 54.000 0.073 0.000 0.886 175 D CB -0.575 40.238 40.800 0.021 0.000 1.676 175 D HN 0.574 nan 8.370 nan 0.000 0.967 176 N N 1.839 120.398 118.700 -0.235 0.000 2.651 176 N HA -0.135 4.604 4.740 -0.000 0.000 0.193 176 N C 1.635 176.916 175.510 -0.383 0.000 1.149 176 N CA 0.078 52.834 53.050 -0.490 0.000 0.933 176 N CB 0.389 38.086 38.487 -1.316 0.000 0.974 176 N HN 0.266 nan 8.380 nan 0.000 0.448 177 V N 1.151 120.943 119.914 -0.204 0.000 2.427 177 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 177 V C 2.186 178.192 176.094 -0.148 0.000 1.051 177 V CA 1.317 63.574 62.300 -0.071 0.000 1.048 177 V CB -0.306 31.481 31.823 -0.060 0.000 0.666 177 V HN 0.280 nan 8.190 nan 0.000 0.456 178 R N -1.461 118.871 120.500 -0.280 0.000 2.293 178 R HA -0.159 4.181 4.340 -0.000 0.000 0.219 178 R C 1.869 178.061 176.300 -0.180 0.000 1.091 178 R CA 1.005 56.886 56.100 -0.365 0.000 1.004 178 R CB -0.648 29.280 30.300 -0.620 0.000 0.865 178 R HN 0.639 nan 8.270 nan 0.000 0.469 179 W N 0.458 121.686 121.300 -0.120 0.000 2.576 179 W HA -0.023 4.637 4.660 -0.000 0.000 0.275 179 W C 1.668 178.240 176.519 0.089 0.000 1.241 179 W CA 0.192 57.540 57.345 0.004 0.000 1.328 179 W CB 0.203 29.635 29.460 -0.046 0.000 1.092 179 W HN 0.027 nan 8.180 nan 0.000 0.586 180 D N -0.500 120.051 120.400 0.252 0.000 2.097 180 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 180 D C 2.228 178.599 176.300 0.119 0.000 0.984 180 D CA 2.365 56.472 54.000 0.179 0.000 0.826 180 D CB -0.929 39.946 40.800 0.124 0.000 0.973 180 D HN 0.180 nan 8.370 nan 0.000 0.460 181 T N -1.805 112.722 114.554 -0.045 0.000 2.708 181 T HA -0.210 4.139 4.350 -0.000 0.000 0.266 181 T C 1.965 176.725 174.700 0.100 0.000 1.037 181 T CA 0.948 62.896 62.100 -0.252 0.000 1.146 181 T CB -0.949 67.325 68.868 -0.990 0.000 0.865 181 T HN 0.218 nan 8.240 nan 0.000 0.435 182 W N 2.464 123.783 121.300 0.032 0.000 2.342 182 W HA 0.082 4.742 4.660 -0.000 0.000 0.297 182 W C 2.531 179.211 176.519 0.268 0.000 1.213 182 W CA 1.381 58.883 57.345 0.262 0.000 1.251 182 W CB -0.691 28.846 29.460 0.127 0.000 1.136 182 W HN 0.363 nan 8.180 nan 0.000 0.526 183 G N -0.336 108.709 108.800 0.407 0.000 2.443 183 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 183 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 183 G C 1.613 176.558 174.900 0.075 0.000 1.131 183 G CA 0.630 45.852 45.100 0.203 0.000 0.775 183 G HN 0.240 nan 8.290 nan 0.000 0.547 184 R N -1.053 119.547 120.500 0.167 0.000 2.100 184 R HA 0.087 4.426 4.340 -0.000 0.000 0.220 184 R C 2.209 178.633 176.300 0.207 0.000 1.091 184 R CA 0.684 56.895 56.100 0.185 0.000 0.986 184 R CB -0.403 30.039 30.300 0.237 0.000 0.888 184 R HN 0.380 nan 8.270 nan 0.000 0.444 185 F N 2.010 122.023 119.950 0.104 0.000 2.069 185 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 185 F C 2.166 177.884 175.800 -0.137 0.000 1.113 185 F CA 2.188 60.205 58.000 0.029 0.000 1.214 185 F CB -1.019 38.049 39.000 0.114 0.000 0.978 185 F HN -0.030 nan 8.300 nan 0.000 0.474 186 T N -2.235 111.832 114.554 -0.812 0.000 3.085 186 T HA -0.086 4.263 4.350 -0.000 0.000 0.263 186 T C 1.792 176.189 174.700 -0.506 0.000 1.127 186 T CA 0.895 62.409 62.100 -0.975 0.000 1.103 186 T CB -0.694 67.336 68.868 -1.397 0.000 0.921 186 T HN 0.583 nan 8.240 nan 0.000 0.510 187 E N 2.167 122.212 120.200 -0.258 0.000 2.147 187 E HA -0.305 4.045 4.350 -0.000 0.000 0.199 187 E C 2.454 179.051 176.600 -0.005 0.000 1.005 187 E CA 1.488 57.819 56.400 -0.114 0.000 0.810 187 E CB -0.192 29.510 29.700 0.004 0.000 0.736 187 E HN 0.746 nan 8.360 nan 0.000 0.460 188 R N -0.018 120.527 120.500 0.074 0.000 2.200 188 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 188 R C 2.156 178.647 176.300 0.318 0.000 1.127 188 R CA 1.654 57.902 56.100 0.247 0.000 0.989 188 R CB -0.266 30.134 30.300 0.168 0.000 0.869 188 R HN 0.000 nan 8.270 nan 0.000 0.459 189 S N 0.263 116.070 115.700 0.178 0.000 2.527 189 S HA 0.029 4.498 4.470 -0.000 0.000 0.225 189 S C 1.868 176.634 174.600 0.276 0.000 1.046 189 S CA 0.380 58.780 58.200 0.334 0.000 0.929 189 S CB 0.077 63.579 63.200 0.504 0.000 0.851 189 S HN 0.213 nan 8.310 nan 0.000 0.565 190 V N 2.357 122.172 119.914 -0.165 0.000 2.867 190 V HA 0.083 4.203 4.120 -0.000 0.000 0.260 190 V C 2.488 178.526 176.094 -0.092 0.000 1.099 190 V CA 1.438 63.571 62.300 -0.278 0.000 1.122 190 V CB -1.585 29.940 31.823 -0.496 0.000 0.708 190 V HN 0.531 nan 8.190 nan 0.000 0.490 191 A N -1.245 121.463 122.820 -0.187 0.000 2.167 191 A HA 0.023 4.343 4.320 -0.000 0.000 0.214 191 A C 1.866 179.187 177.584 -0.438 0.000 1.151 191 A CA 1.110 52.858 52.037 -0.480 0.000 0.735 191 A CB -0.438 18.003 19.000 -0.932 0.000 0.802 191 A HN 0.634 nan 8.150 nan 0.000 0.467 192 Y N -0.626 119.783 120.300 0.181 0.000 2.535 192 Y HA 0.203 4.753 4.550 -0.000 0.000 0.264 192 Y C 0.886 176.947 175.900 0.269 0.000 1.087 192 Y CA 0.166 58.423 58.100 0.261 0.000 1.285 192 Y CB 0.423 39.011 38.460 0.215 0.000 1.200 192 Y HN 0.497 nan 8.280 nan 0.000 0.514 193 Q N 1.042 121.081 119.800 0.398 0.000 2.331 193 Q HA 0.476 4.815 4.340 -0.000 0.000 0.272 193 Q C -3.193 173.024 176.000 0.361 0.000 1.062 193 Q CA -2.539 53.477 55.803 0.354 0.000 0.806 193 Q CB 2.934 31.885 28.738 0.355 0.000 1.312 193 Q HN -0.172 nan 8.270 nan 0.000 0.431 194 P HA 0.018 nan 4.420 nan 0.000 0.269 194 P C -1.232 176.298 177.300 0.384 0.000 1.209 194 P CA 0.116 63.360 63.100 0.239 0.000 0.776 194 P CB 0.392 32.170 31.700 0.131 0.000 0.876 195 W N 1.958 123.167 121.300 -0.150 0.000 2.656 195 W HA 0.346 5.006 4.660 -0.000 0.000 0.327 195 W C -0.331 175.806 176.519 -0.636 0.000 1.041 195 W CA -0.606 56.481 57.345 -0.429 0.000 1.229 195 W CB 0.980 29.990 29.460 -0.750 0.000 1.397 195 W HN 0.121 nan 8.180 nan 0.000 0.479 196 I N 2.907 123.351 120.570 -0.210 0.000 2.342 196 I HA 0.181 4.351 4.170 -0.000 0.000 0.291 196 I C -0.300 175.791 176.117 -0.044 0.000 1.010 196 I CA -1.453 59.808 61.300 -0.065 0.000 1.308 196 I CB -0.263 37.781 38.000 0.073 0.000 1.400 196 I HN 0.378 nan 8.210 nan 0.000 0.488 197 W N 5.315 126.912 121.300 0.495 0.000 2.376 197 W HA 0.494 5.154 4.660 -0.000 0.000 0.322 197 W C 0.168 177.000 176.519 0.522 0.000 1.160 197 W CA -0.387 57.270 57.345 0.520 0.000 1.218 197 W CB 1.127 30.904 29.460 0.527 0.000 1.205 197 W HN 0.335 nan 8.180 nan 0.000 0.559 198 T N 2.031 117.027 114.554 0.736 0.000 2.881 198 T HA 0.576 4.926 4.350 -0.000 0.000 0.290 198 T C -0.499 174.392 174.700 0.318 0.000 1.000 198 T CA -0.691 61.695 62.100 0.476 0.000 0.978 198 T CB 1.395 70.479 68.868 0.360 0.000 0.997 198 T HN 0.493 nan 8.240 nan 0.000 0.443 199 A N 2.290 125.198 122.820 0.148 0.000 2.362 199 A HA 0.760 5.079 4.320 -0.000 0.000 0.276 199 A C 0.703 178.265 177.584 -0.037 0.000 1.153 199 A CA -0.304 51.634 52.037 -0.166 0.000 0.813 199 A CB 0.137 18.943 19.000 -0.322 0.000 1.081 199 A HN 0.977 nan 8.150 nan 0.000 0.507 200 G N 0.828 109.505 108.800 -0.205 0.000 2.667 200 G HA2 0.415 4.375 3.960 -0.000 0.000 0.310 200 G HA3 0.415 4.375 3.960 -0.000 0.000 0.310 200 G C 0.652 175.316 174.900 -0.394 0.000 1.259 200 G CA -0.098 44.706 45.100 -0.495 0.000 1.019 200 G HN 0.719 nan 8.290 nan 0.000 0.496 201 N N -0.693 117.615 118.700 -0.654 0.000 2.223 201 N HA -0.167 4.573 4.740 -0.000 0.000 0.185 201 N C 1.209 176.384 175.510 -0.559 0.000 1.016 201 N CA 1.262 53.816 53.050 -0.826 0.000 0.863 201 N CB -0.496 37.430 38.487 -0.936 0.000 0.983 201 N HN 0.602 nan 8.380 nan 0.000 0.429 202 H N 0.022 118.848 119.070 -0.406 0.000 2.561 202 H HA 0.069 4.625 4.556 -0.000 0.000 0.278 202 H C 0.734 175.875 175.328 -0.312 0.000 1.014 202 H CA 0.768 56.575 56.048 -0.403 0.000 1.211 202 H CB 0.465 29.836 29.762 -0.652 0.000 1.365 202 H HN 0.351 nan 8.280 nan 0.000 0.594 203 E N 0.093 120.173 120.200 -0.201 0.000 2.340 203 E HA 0.040 4.389 4.350 -0.000 0.000 0.194 203 E C 2.158 178.622 176.600 -0.225 0.000 0.996 203 E CA -0.066 56.292 56.400 -0.069 0.000 0.869 203 E CB 0.151 29.764 29.700 -0.145 0.000 0.835 203 E HN 0.417 nan 8.360 nan 0.000 0.493 204 I N 1.088 121.308 120.570 -0.583 0.000 2.163 204 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 204 I C 0.310 176.186 176.117 -0.402 0.000 1.085 204 I CA 0.968 61.679 61.300 -0.982 0.000 1.347 204 I CB -0.340 37.197 38.000 -0.772 0.000 1.044 204 I HN 0.096 nan 8.210 nan 0.000 0.408 205 E N 0.462 120.583 120.200 -0.132 0.000 2.228 205 E HA -0.277 4.072 4.350 -0.000 0.000 0.213 205 E C -0.334 176.404 176.600 0.231 0.000 1.282 205 E CA 0.012 56.517 56.400 0.176 0.000 0.707 205 E CB -1.599 28.250 29.700 0.247 0.000 1.150 205 E HN 0.335 nan 8.360 nan 0.000 0.362 206 F N 1.004 120.942 119.950 -0.020 0.000 2.404 206 F HA 0.416 4.943 4.527 -0.000 0.000 0.359 206 F C 0.302 176.110 175.800 0.015 0.000 1.134 206 F CA -0.477 57.504 58.000 -0.033 0.000 1.160 206 F CB 0.634 39.582 39.000 -0.088 0.000 1.186 206 F HN 0.081 nan 8.300 nan 0.000 0.526 207 A N 8.511 131.168 122.820 -0.272 0.000 3.064 207 A HA 0.455 4.774 4.320 -0.000 0.000 0.339 207 A C -2.094 175.209 177.584 -0.469 0.000 1.078 207 A CA -1.300 50.541 52.037 -0.326 0.000 0.869 207 A CB -0.122 18.700 19.000 -0.297 0.000 1.067 207 A HN 0.554 nan 8.150 nan 0.000 0.480 208 P HA -0.227 nan 4.420 nan 0.000 0.216 208 P C 1.012 178.133 177.300 -0.297 0.000 1.153 208 P CA 1.738 64.542 63.100 -0.493 0.000 0.858 208 P CB 0.285 31.687 31.700 -0.496 0.000 0.789 209 E N 0.072 120.116 120.200 -0.260 0.000 2.130 209 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 209 E C 1.647 178.098 176.600 -0.249 0.000 0.998 209 E CA 1.206 57.483 56.400 -0.205 0.000 0.806 209 E CB -1.216 28.378 29.700 -0.176 0.000 0.738 209 E HN 0.453 nan 8.360 nan 0.000 0.459 210 I N -2.780 117.575 120.570 -0.358 0.000 3.889 210 I HA 0.295 4.465 4.170 -0.000 0.000 0.332 210 I C -0.225 175.726 176.117 -0.277 0.000 1.493 210 I CA -0.393 60.611 61.300 -0.493 0.000 1.158 210 I CB -0.122 37.295 38.000 -0.972 0.000 1.117 210 I HN -0.095 nan 8.210 nan 0.000 0.411 211 N N 1.921 120.486 118.700 -0.226 0.000 2.741 211 N HA -0.152 4.587 4.740 -0.000 0.000 0.251 211 N C -0.500 174.884 175.510 -0.209 0.000 1.112 211 N CA 0.992 53.939 53.050 -0.171 0.000 0.750 211 N CB -0.611 37.832 38.487 -0.073 0.000 1.119 211 N HN 0.592 nan 8.380 nan 0.000 0.561 212 E N 0.449 120.457 120.200 -0.319 0.000 2.063 212 E HA 0.240 4.590 4.350 -0.000 0.000 0.265 212 E C 0.993 177.474 176.600 -0.198 0.000 0.919 212 E CA -0.037 56.175 56.400 -0.314 0.000 0.756 212 E CB 0.771 30.084 29.700 -0.646 0.000 1.120 212 E HN 0.339 nan 8.360 nan 0.000 0.414 213 T N -0.616 113.889 114.554 -0.081 0.000 3.200 213 T HA 0.172 4.522 4.350 -0.000 0.000 0.284 213 T C 0.308 175.144 174.700 0.226 0.000 1.009 213 T CA -0.469 61.650 62.100 0.030 0.000 0.907 213 T CB 0.249 69.118 68.868 0.002 0.000 1.120 213 T HN 0.193 nan 8.240 nan 0.000 0.534 214 E N 2.712 123.012 120.200 0.167 0.000 2.055 214 E HA 0.351 4.701 4.350 -0.000 0.000 0.274 214 E C -2.673 174.033 176.600 0.177 0.000 0.949 214 E CA -2.532 53.972 56.400 0.174 0.000 0.775 214 E CB 1.057 30.849 29.700 0.153 0.000 1.097 214 E HN 0.186 nan 8.360 nan 0.000 0.404 215 P HA -0.063 nan 4.420 nan 0.000 0.266 215 P C -0.627 176.712 177.300 0.064 0.000 1.193 215 P CA 0.263 63.327 63.100 -0.059 0.000 0.770 215 P CB 0.079 31.701 31.700 -0.130 0.000 0.836 216 F N -0.940 119.043 119.950 0.056 0.000 3.034 216 F HA -0.283 4.244 4.527 -0.000 0.000 0.286 216 F C 1.712 177.601 175.800 0.149 0.000 0.804 216 F CA 1.233 59.290 58.000 0.094 0.000 1.161 216 F CB -2.041 36.957 39.000 -0.004 0.000 1.317 216 F HN 0.366 nan 8.300 nan 0.000 0.453 217 K N 0.795 121.323 120.400 0.213 0.000 1.973 217 K HA -0.134 4.185 4.320 -0.000 0.000 0.212 217 K C -0.732 175.848 176.600 -0.035 0.000 1.047 217 K CA 2.103 58.487 56.287 0.162 0.000 0.937 217 K CB -0.790 31.842 32.500 0.219 0.000 0.721 217 K HN 0.162 nan 8.250 nan 0.000 0.440 218 P HA -0.140 nan 4.420 nan 0.000 0.217 218 P C 1.051 177.953 177.300 -0.663 0.000 1.150 218 P CA 0.971 63.624 63.100 -0.746 0.000 0.832 218 P CB -0.085 31.146 31.700 -0.782 0.000 0.787 219 F N 1.545 121.203 119.950 -0.488 0.000 2.069 219 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 219 F C 2.191 177.919 175.800 -0.119 0.000 1.113 219 F CA 2.169 59.973 58.000 -0.327 0.000 1.214 219 F CB -1.118 37.908 39.000 0.042 0.000 0.978 219 F HN -0.058 nan 8.300 nan 0.000 0.474 220 S N -1.077 114.495 115.700 -0.213 0.000 2.423 220 S HA -0.237 4.232 4.470 -0.000 0.000 0.231 220 S C 1.972 176.355 174.600 -0.362 0.000 1.014 220 S CA 1.158 59.159 58.200 -0.331 0.000 0.965 220 S CB -1.394 61.738 63.200 -0.113 0.000 0.785 220 S HN 0.517 nan 8.310 nan 0.000 0.495 221 Y N 2.021 122.125 120.300 -0.327 0.000 2.220 221 Y HA 0.119 4.669 4.550 -0.000 0.000 0.291 221 Y C 2.871 178.673 175.900 -0.163 0.000 1.129 221 Y CA 1.293 59.269 58.100 -0.207 0.000 1.161 221 Y CB -0.118 38.144 38.460 -0.331 0.000 0.997 221 Y HN 0.182 nan 8.280 nan 0.000 0.522 222 R N -1.757 118.591 120.500 -0.253 0.000 2.127 222 R HA -0.019 4.320 4.340 -0.000 0.000 0.217 222 R C -0.617 175.253 176.300 -0.717 0.000 1.074 222 R CA 0.709 56.520 56.100 -0.480 0.000 0.991 222 R CB -0.037 29.811 30.300 -0.753 0.000 0.895 222 R HN 0.129 nan 8.270 nan 0.000 0.450 223 Y N 0.296 120.359 120.300 -0.395 0.000 2.328 223 Y HA 0.346 4.896 4.550 -0.000 0.000 0.333 223 Y C -0.042 175.648 175.900 -0.350 0.000 0.958 223 Y CA -0.791 57.034 58.100 -0.459 0.000 1.167 223 Y CB 1.027 38.835 38.460 -1.086 0.000 1.151 223 Y HN -0.042 nan 8.280 nan 0.000 0.470 224 H N 1.769 120.656 119.070 -0.306 0.000 2.567 224 H HA 0.802 5.358 4.556 -0.000 0.000 0.345 224 H C -0.761 174.466 175.328 -0.168 0.000 1.169 224 H CA -1.199 54.620 56.048 -0.381 0.000 1.227 224 H CB 2.357 31.752 29.762 -0.612 0.000 1.607 224 H HN 0.487 nan 8.280 nan 0.000 0.534 225 V N -0.605 119.205 119.914 -0.173 0.000 3.114 225 V HA 0.320 4.439 4.120 -0.000 0.000 0.308 225 V C -2.673 173.215 176.094 -0.343 0.000 1.168 225 V CA -2.234 59.901 62.300 -0.276 0.000 1.015 225 V CB 2.353 33.788 31.823 -0.646 0.000 1.050 225 V HN 0.663 nan 8.190 nan 0.000 0.433 226 P HA 0.115 nan 4.420 nan 0.000 0.237 226 P C 0.540 177.658 177.300 -0.304 0.000 1.723 226 P CA -0.019 62.906 63.100 -0.291 0.000 0.882 226 P CB -0.820 30.790 31.700 -0.149 0.000 1.810 227 Y N 0.651 120.686 120.300 -0.441 0.000 2.333 227 Y HA -0.176 4.374 4.550 -0.000 0.000 0.290 227 Y C 1.389 177.160 175.900 -0.215 0.000 1.144 227 Y CA 1.178 59.060 58.100 -0.364 0.000 1.228 227 Y CB -1.274 36.864 38.460 -0.537 0.000 0.985 227 Y HN -0.000 nan 8.280 nan 0.000 0.542 228 E N 1.448 121.224 120.200 -0.707 0.000 2.427 228 E HA 0.049 4.399 4.350 -0.000 0.000 0.196 228 E C 2.076 178.583 176.600 -0.155 0.000 1.028 228 E CA 0.818 56.977 56.400 -0.403 0.000 0.864 228 E CB -0.621 28.784 29.700 -0.492 0.000 0.813 228 E HN 0.584 nan 8.360 nan 0.000 0.514 229 A N 1.008 123.753 122.820 -0.125 0.000 1.902 229 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 229 A C 1.538 179.167 177.584 0.075 0.000 1.181 229 A CA 1.074 53.095 52.037 -0.026 0.000 0.623 229 A CB -0.451 18.536 19.000 -0.022 0.000 0.818 229 A HN 0.257 nan 8.150 nan 0.000 0.443 230 S N -0.480 115.323 115.700 0.173 0.000 2.641 230 S HA 0.358 4.828 4.470 -0.000 0.000 0.261 230 S C 0.006 174.799 174.600 0.322 0.000 1.257 230 S CA -0.395 58.013 58.200 0.346 0.000 0.983 230 S CB 0.357 63.938 63.200 0.636 0.000 0.990 230 S HN 0.344 nan 8.310 nan 0.000 0.572 231 Q N 0.939 121.008 119.800 0.447 0.000 2.526 231 Q HA 0.355 4.695 4.340 -0.000 0.000 0.353 231 Q C 0.096 176.299 176.000 0.339 0.000 0.977 231 Q CA -0.090 55.892 55.803 0.299 0.000 1.027 231 Q CB 0.322 29.191 28.738 0.218 0.000 1.272 231 Q HN 0.553 nan 8.270 nan 0.000 0.420 232 S N -0.149 115.681 115.700 0.216 0.000 2.593 232 S HA 0.195 4.665 4.470 -0.000 0.000 0.269 232 S C 0.989 175.586 174.600 -0.006 0.000 1.334 232 S CA 0.094 58.224 58.200 -0.118 0.000 1.015 232 S CB 0.614 63.458 63.200 -0.593 0.000 0.912 232 S HN 0.528 nan 8.310 nan 0.000 0.541 233 T N -0.178 114.293 114.554 -0.138 0.000 3.129 233 T HA 0.396 4.746 4.350 -0.000 0.000 0.267 233 T C 0.158 174.555 174.700 -0.504 0.000 1.018 233 T CA -0.184 61.850 62.100 -0.110 0.000 0.903 233 T CB -0.093 68.783 68.868 0.014 0.000 1.067 233 T HN 0.447 nan 8.240 nan 0.000 0.549 234 S N 1.553 116.581 115.700 -1.119 0.000 2.537 234 S HA 0.520 4.990 4.470 -0.000 0.000 0.270 234 S C -2.655 170.696 174.600 -2.083 0.000 1.142 234 S CA -1.292 55.905 58.200 -1.671 0.000 0.870 234 S CB 2.267 64.437 63.200 -1.716 0.000 1.112 234 S HN -0.067 nan 8.310 nan 0.000 0.466 235 P HA 0.144 nan 4.420 nan 0.000 0.245 235 P C 0.522 177.262 177.300 -0.933 0.000 1.212 235 P CA 0.306 62.496 63.100 -1.517 0.000 0.774 235 P CB -0.218 30.707 31.700 -1.291 0.000 0.999 236 F N -0.627 118.946 119.950 -0.629 0.000 2.789 236 F HA 0.192 4.719 4.527 -0.000 0.000 0.300 236 F C 0.794 176.696 175.800 0.169 0.000 1.132 236 F CA -0.512 57.371 58.000 -0.195 0.000 1.404 236 F CB -0.705 38.173 39.000 -0.202 0.000 1.114 236 F HN 0.052 nan 8.300 nan 0.000 0.584 237 W N -0.197 121.110 121.300 0.012 0.000 3.425 237 W HA 0.548 5.208 4.660 -0.000 0.000 0.318 237 W C -1.405 174.868 176.519 -0.411 0.000 1.201 237 W CA -2.140 55.098 57.345 -0.178 0.000 1.212 237 W CB 0.078 29.397 29.460 -0.234 0.000 1.355 237 W HN 0.028 nan 8.180 nan 0.000 0.515 238 Y N -0.007 120.079 120.300 -0.356 0.000 2.981 238 Y HA 0.788 5.337 4.550 -0.000 0.000 0.359 238 Y C -0.886 175.185 175.900 0.285 0.000 1.359 238 Y CA -1.235 56.690 58.100 -0.290 0.000 1.105 238 Y CB 0.362 38.746 38.460 -0.126 0.000 1.840 238 Y HN 1.069 nan 8.280 nan 0.000 0.426 239 S N 0.789 116.753 115.700 0.440 0.000 2.588 239 S HA 0.886 5.356 4.470 -0.000 0.000 0.269 239 S C -1.400 173.343 174.600 0.238 0.000 1.157 239 S CA -0.296 58.072 58.200 0.279 0.000 0.824 239 S CB 2.046 65.486 63.200 0.400 0.000 1.126 239 S HN 1.524 nan 8.310 nan 0.000 0.464 240 I N -2.046 118.565 120.570 0.068 0.000 2.913 240 I HA 0.697 4.866 4.170 -0.000 0.000 0.302 240 I C -1.606 174.439 176.117 -0.120 0.000 1.246 240 I CA -1.147 60.170 61.300 0.028 0.000 1.010 240 I CB 2.237 40.305 38.000 0.114 0.000 1.259 240 I HN 0.613 nan 8.210 nan 0.000 0.434 241 K N 3.149 123.480 120.400 -0.115 0.000 2.207 241 K HA 0.724 5.044 4.320 -0.000 0.000 0.255 241 K C -0.996 175.598 176.600 -0.009 0.000 0.941 241 K CA -0.871 55.346 56.287 -0.117 0.000 0.825 241 K CB 2.583 35.013 32.500 -0.116 0.000 1.119 241 K HN 0.661 nan 8.250 nan 0.000 0.430 242 R N 1.795 122.309 120.500 0.023 0.000 2.508 242 R HA 0.465 4.804 4.340 -0.000 0.000 0.283 242 R C -0.459 175.802 176.300 -0.066 0.000 1.120 242 R CA 0.405 56.491 56.100 -0.024 0.000 0.958 242 R CB 1.235 31.528 30.300 -0.012 0.000 1.215 242 R HN 0.815 nan 8.270 nan 0.000 0.427 243 A N 2.363 125.099 122.820 -0.141 0.000 5.295 243 A HA -0.342 3.978 4.320 -0.000 0.000 0.313 243 A C 0.721 178.343 177.584 0.064 0.000 1.912 243 A CA 1.566 53.547 52.037 -0.094 0.000 0.714 243 A CB -2.237 16.631 19.000 -0.221 0.000 1.319 243 A HN 1.408 nan 8.150 nan 0.000 0.375 244 S N 0.339 116.145 115.700 0.177 0.000 2.577 244 S HA 0.632 5.102 4.470 -0.000 0.000 0.219 244 S C 0.474 175.299 174.600 0.375 0.000 0.962 244 S CA 1.036 59.400 58.200 0.273 0.000 0.921 244 S CB -0.260 63.160 63.200 0.367 0.000 0.789 244 S HN 2.223 nan 8.310 nan 0.000 0.497 245 A N 1.276 124.294 122.820 0.330 0.000 2.320 245 A HA 0.724 5.044 4.320 -0.000 0.000 0.334 245 A C -0.845 176.868 177.584 0.214 0.000 1.147 245 A CA -0.703 51.527 52.037 0.323 0.000 0.820 245 A CB 0.712 19.866 19.000 0.257 0.000 1.218 245 A HN 0.617 nan 8.150 nan 0.000 0.482 246 H N 1.040 120.168 119.070 0.097 0.000 2.762 246 H HA 0.611 5.167 4.556 -0.000 0.000 0.310 246 H C -1.112 174.205 175.328 -0.018 0.000 1.004 246 H CA -0.454 55.617 56.048 0.040 0.000 1.267 246 H CB 0.518 30.296 29.762 0.026 0.000 1.437 246 H HN 0.536 nan 8.280 nan 0.000 0.498 247 I N 6.654 127.262 120.570 0.063 0.000 2.359 247 I HA 0.276 4.446 4.170 -0.000 0.000 0.294 247 I C -0.330 175.819 176.117 0.053 0.000 0.987 247 I CA -0.667 60.630 61.300 -0.005 0.000 1.225 247 I CB 1.707 39.644 38.000 -0.105 0.000 1.366 247 I HN 0.514 nan 8.210 nan 0.000 0.466 248 I N 6.353 126.937 120.570 0.023 0.000 2.436 248 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 248 I C -0.613 175.494 176.117 -0.016 0.000 1.010 248 I CA -0.814 60.532 61.300 0.076 0.000 1.098 248 I CB 2.143 40.176 38.000 0.054 0.000 1.266 248 I HN 0.192 nan 8.210 nan 0.000 0.434 249 V N 7.188 127.048 119.914 -0.091 0.000 2.483 249 V HA 0.533 4.652 4.120 -0.000 0.000 0.295 249 V C 0.070 176.193 176.094 0.049 0.000 1.035 249 V CA -0.480 61.736 62.300 -0.140 0.000 0.896 249 V CB 2.007 33.532 31.823 -0.496 0.000 0.986 249 V HN 0.504 nan 8.190 nan 0.000 0.447 250 L N 2.314 123.614 121.223 0.128 0.000 2.279 250 L HA 0.677 5.017 4.340 -0.000 0.000 0.262 250 L C -0.105 176.905 176.870 0.233 0.000 1.019 250 L CA -0.580 54.389 54.840 0.216 0.000 0.823 250 L CB 2.274 44.452 42.059 0.198 0.000 1.358 250 L HN 0.604 nan 8.230 nan 0.000 0.432 251 S N -0.870 114.988 115.700 0.263 0.000 2.667 251 S HA 0.230 4.700 4.470 -0.000 0.000 0.304 251 S C 0.624 175.305 174.600 0.135 0.000 1.135 251 S CA -0.562 57.776 58.200 0.229 0.000 1.125 251 S CB 1.131 64.553 63.200 0.370 0.000 0.996 251 S HN 0.596 nan 8.310 nan 0.000 0.474 252 S N 3.467 119.137 115.700 -0.050 0.000 2.419 252 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 252 S C 0.504 174.784 174.600 -0.533 0.000 1.019 252 S CA 1.314 59.294 58.200 -0.366 0.000 0.982 252 S CB -0.278 62.433 63.200 -0.814 0.000 0.789 252 S HN 0.890 nan 8.310 nan 0.000 0.490 253 Y N 0.702 121.086 120.300 0.140 0.000 2.467 253 Y HA 0.439 4.989 4.550 -0.000 0.000 0.250 253 Y C 1.318 177.288 175.900 0.116 0.000 1.155 253 Y CA -0.505 57.657 58.100 0.102 0.000 1.249 253 Y CB -0.041 38.477 38.460 0.097 0.000 1.146 253 Y HN 0.047 nan 8.280 nan 0.000 0.524 254 S N -0.028 115.792 115.700 0.200 0.000 2.623 254 S HA 0.773 5.243 4.470 -0.000 0.000 0.278 254 S C 0.072 174.662 174.600 -0.017 0.000 1.148 254 S CA -0.497 57.821 58.200 0.195 0.000 1.028 254 S CB 0.558 63.977 63.200 0.366 0.000 1.145 254 S HN 0.211 nan 8.310 nan 0.000 0.523 255 A N 0.281 123.063 122.820 -0.064 0.000 2.312 255 A HA 0.635 4.954 4.320 -0.000 0.000 0.326 255 A C -0.783 176.675 177.584 -0.210 0.000 1.172 255 A CA -0.450 51.422 52.037 -0.275 0.000 0.821 255 A CB 0.057 18.964 19.000 -0.154 0.000 1.166 255 A HN 0.906 nan 8.150 nan 0.000 0.493 256 Y N 0.744 121.000 120.300 -0.072 0.000 2.675 256 Y HA 0.482 5.032 4.550 -0.000 0.000 0.248 256 Y C 0.982 176.879 175.900 -0.006 0.000 1.161 256 Y CA -0.909 57.179 58.100 -0.020 0.000 1.203 256 Y CB -0.836 37.522 38.460 -0.170 0.000 1.262 256 Y HN 0.653 nan 8.280 nan 0.000 0.544 257 G N 1.866 110.640 108.800 -0.044 0.000 2.771 257 G HA2 0.045 4.005 3.960 -0.000 0.000 0.242 257 G HA3 0.045 4.005 3.960 -0.000 0.000 0.242 257 G C -0.342 174.401 174.900 -0.261 0.000 1.233 257 G CA -0.665 44.371 45.100 -0.106 0.000 0.858 257 G HN 0.439 nan 8.290 nan 0.000 0.591 258 R N 0.289 120.516 120.500 -0.455 0.000 2.401 258 R HA 0.396 4.736 4.340 -0.000 0.000 0.299 258 R C 1.301 177.259 176.300 -0.569 0.000 1.064 258 R CA 0.941 56.437 56.100 -1.007 0.000 1.000 258 R CB -0.007 29.944 30.300 -0.582 0.000 0.973 258 R HN 1.243 nan 8.270 nan 0.000 0.438 259 G N 2.505 110.975 108.800 -0.549 0.000 2.258 259 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.233 259 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.233 259 G C 0.273 175.165 174.900 -0.012 0.000 1.006 259 G CA 0.328 45.344 45.100 -0.141 0.000 0.620 259 G HN 0.845 nan 8.290 nan 0.000 0.511 260 T N -0.289 114.252 114.554 -0.022 0.000 2.795 260 T HA 0.472 4.822 4.350 -0.000 0.000 0.314 260 T C -0.667 174.122 174.700 0.148 0.000 1.069 260 T CA -0.137 61.997 62.100 0.056 0.000 1.071 260 T CB 1.435 70.316 68.868 0.022 0.000 0.988 260 T HN 0.024 nan 8.240 nan 0.000 0.543 261 P HA -0.099 nan 4.420 nan 0.000 0.215 261 P C 1.837 179.247 177.300 0.183 0.000 1.153 261 P CA 1.028 64.294 63.100 0.277 0.000 0.853 261 P CB 0.030 31.982 31.700 0.420 0.000 0.788 262 Q N -1.608 118.015 119.800 -0.295 0.000 2.050 262 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 262 Q C 2.170 178.155 176.000 -0.025 0.000 0.980 262 Q CA 1.403 56.704 55.803 -0.836 0.000 0.840 262 Q CB -0.681 27.359 28.738 -1.162 0.000 0.898 262 Q HN 0.148 nan 8.270 nan 0.000 0.424 263 Y N 1.054 121.403 120.300 0.082 0.000 2.070 263 Y HA -0.268 4.282 4.550 -0.000 0.000 0.280 263 Y C 2.325 178.400 175.900 0.291 0.000 1.148 263 Y CA 2.329 60.616 58.100 0.311 0.000 1.125 263 Y CB -0.720 37.904 38.460 0.274 0.000 0.975 263 Y HN 0.096 nan 8.280 nan 0.000 0.492 264 T N 0.175 115.063 114.554 0.556 0.000 2.665 264 T HA -0.295 4.055 4.350 -0.000 0.000 0.268 264 T C 1.327 176.176 174.700 0.248 0.000 1.035 264 T CA 1.810 64.139 62.100 0.382 0.000 1.151 264 T CB -0.906 68.149 68.868 0.312 0.000 0.862 264 T HN 0.704 nan 8.240 nan 0.000 0.438 265 W N 1.728 123.106 121.300 0.130 0.000 2.332 265 W HA -0.152 4.507 4.660 -0.000 0.000 0.321 265 W C 2.018 178.551 176.519 0.024 0.000 1.219 265 W CA 0.938 58.360 57.345 0.128 0.000 1.277 265 W CB -0.952 28.672 29.460 0.272 0.000 1.161 265 W HN 0.160 nan 8.180 nan 0.000 0.476 266 L N 1.905 123.112 121.223 -0.026 0.000 2.043 266 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 266 L C 2.509 179.084 176.870 -0.491 0.000 1.075 266 L CA 2.624 57.249 54.840 -0.358 0.000 0.752 266 L CB -1.302 40.639 42.059 -0.196 0.000 0.891 266 L HN 0.130 nan 8.230 nan 0.000 0.432 267 K N -0.524 119.626 120.400 -0.417 0.000 2.009 267 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 267 K C 2.152 178.418 176.600 -0.557 0.000 1.049 267 K CA 1.909 57.763 56.287 -0.722 0.000 0.929 267 K CB -0.082 32.071 32.500 -0.578 0.000 0.714 267 K HN 0.348 nan 8.250 nan 0.000 0.440 268 K N 0.216 120.380 120.400 -0.394 0.000 2.097 268 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 268 K C 2.086 178.427 176.600 -0.431 0.000 1.050 268 K CA 1.458 57.547 56.287 -0.331 0.000 0.938 268 K CB -0.048 32.329 32.500 -0.205 0.000 0.718 268 K HN 0.142 nan 8.250 nan 0.000 0.442 269 E N 1.560 121.372 120.200 -0.647 0.000 2.051 269 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 269 E C 1.778 178.035 176.600 -0.573 0.000 0.991 269 E CA 1.096 57.089 56.400 -0.678 0.000 0.799 269 E CB -0.228 28.773 29.700 -1.164 0.000 0.748 269 E HN 0.181 nan 8.360 nan 0.000 0.449 270 L N 0.095 120.908 121.223 -0.683 0.000 2.127 270 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 270 L C 2.527 178.945 176.870 -0.753 0.000 1.089 270 L CA 1.379 55.702 54.840 -0.860 0.000 0.757 270 L CB -0.281 41.036 42.059 -1.236 0.000 0.899 270 L HN 0.136 nan 8.230 nan 0.000 0.434 271 R N -0.131 120.065 120.500 -0.505 0.000 2.189 271 R HA -0.083 4.256 4.340 -0.000 0.000 0.218 271 R C 1.828 178.021 176.300 -0.179 0.000 1.074 271 R CA 0.664 56.620 56.100 -0.239 0.000 0.991 271 R CB -0.070 30.130 30.300 -0.167 0.000 0.883 271 R HN 0.365 nan 8.270 nan 0.000 0.457 272 K N 0.666 120.937 120.400 -0.215 0.000 2.459 272 K HA 0.090 4.410 4.320 -0.000 0.000 0.193 272 K C 0.189 176.728 176.600 -0.103 0.000 1.030 272 K CA 0.183 56.401 56.287 -0.116 0.000 1.026 272 K CB 0.450 32.907 32.500 -0.073 0.000 0.809 272 K HN -0.060 nan 8.250 nan 0.000 0.504 273 V N 2.574 122.341 119.914 -0.245 0.000 2.521 273 V HA 0.015 4.135 4.120 -0.000 0.000 0.286 273 V C 0.131 176.147 176.094 -0.130 0.000 1.034 273 V CA 0.183 62.291 62.300 -0.321 0.000 1.045 273 V CB 0.560 32.088 31.823 -0.490 0.000 0.974 273 V HN 0.124 nan 8.190 nan 0.000 0.480 274 K N 5.010 125.386 120.400 -0.040 0.000 2.483 274 K HA 0.432 4.752 4.320 -0.000 0.000 0.256 274 K C 0.657 177.247 176.600 -0.015 0.000 0.961 274 K CA -0.700 55.577 56.287 -0.016 0.000 0.873 274 K CB 1.510 34.028 32.500 0.031 0.000 1.107 274 K HN 0.420 nan 8.250 nan 0.000 0.432 275 R N 0.502 120.933 120.500 -0.116 0.000 2.236 275 R HA -0.041 4.298 4.340 -0.000 0.000 0.208 275 R C 1.120 177.481 176.300 0.102 0.000 1.036 275 R CA 0.746 56.760 56.100 -0.142 0.000 1.001 275 R CB 0.030 29.953 30.300 -0.628 0.000 0.896 275 R HN 0.522 nan 8.270 nan 0.000 0.464 276 S N 0.518 116.293 115.700 0.125 0.000 2.481 276 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 276 S C 1.735 176.439 174.600 0.173 0.000 0.996 276 S CA 0.786 59.168 58.200 0.303 0.000 0.942 276 S CB 0.166 63.489 63.200 0.204 0.000 0.768 276 S HN 0.417 nan 8.310 nan 0.000 0.520 277 E N 1.709 121.980 120.200 0.118 0.000 2.134 277 E HA 0.008 4.357 4.350 -0.000 0.000 0.194 277 E C -0.151 176.512 176.600 0.106 0.000 0.937 277 E CA 0.905 57.361 56.400 0.093 0.000 0.874 277 E CB 0.476 30.227 29.700 0.086 0.000 0.853 277 E HN 0.517 nan 8.360 nan 0.000 0.471 278 T N 0.109 114.743 114.554 0.134 0.000 2.912 278 T HA 0.318 4.668 4.350 -0.000 0.000 0.326 278 T C -2.115 172.689 174.700 0.173 0.000 1.080 278 T CA -1.892 60.314 62.100 0.176 0.000 1.000 278 T CB 1.600 70.600 68.868 0.220 0.000 1.008 278 T HN -0.051 nan 8.240 nan 0.000 0.473 279 P HA -0.090 nan 4.420 nan 0.000 0.216 279 P C -0.172 177.103 177.300 -0.042 0.000 1.150 279 P CA 0.791 63.948 63.100 0.095 0.000 0.837 279 P CB 0.033 31.681 31.700 -0.086 0.000 0.786 280 W N 0.805 122.240 121.300 0.225 0.000 2.335 280 W HA 0.421 5.081 4.660 -0.000 0.000 0.306 280 W C 0.082 176.671 176.519 0.116 0.000 1.216 280 W CA -0.721 56.748 57.345 0.206 0.000 1.237 280 W CB 0.441 30.062 29.460 0.269 0.000 1.243 280 W HN -0.163 nan 8.180 nan 0.000 0.493 281 L N 6.417 127.805 121.223 0.276 0.000 2.294 281 L HA 0.596 4.936 4.340 -0.000 0.000 0.283 281 L C -0.860 176.015 176.870 0.007 0.000 1.015 281 L CA -0.794 54.104 54.840 0.096 0.000 0.831 281 L CB 0.203 42.260 42.059 -0.003 0.000 1.217 281 L HN 0.325 nan 8.230 nan 0.000 0.420 282 I N 5.159 125.693 120.570 -0.060 0.000 2.530 282 I HA 0.578 4.748 4.170 -0.000 0.000 0.297 282 I C -0.790 175.206 176.117 -0.201 0.000 1.011 282 I CA -0.956 60.229 61.300 -0.192 0.000 1.107 282 I CB 2.147 40.004 38.000 -0.238 0.000 1.285 282 I HN 0.211 nan 8.210 nan 0.000 0.436 283 V N 6.486 126.231 119.914 -0.281 0.000 2.656 283 V HA 0.520 4.640 4.120 -0.000 0.000 0.307 283 V C -0.312 175.687 176.094 -0.159 0.000 1.051 283 V CA -0.573 61.568 62.300 -0.265 0.000 0.893 283 V CB 2.235 33.762 31.823 -0.493 0.000 0.999 283 V HN 0.457 nan 8.190 nan 0.000 0.426 284 L N 5.841 127.022 121.223 -0.070 0.000 2.346 284 L HA 0.861 5.201 4.340 -0.000 0.000 0.274 284 L C -0.432 176.468 176.870 0.050 0.000 1.007 284 L CA -0.558 54.291 54.840 0.014 0.000 0.818 284 L CB 1.879 43.952 42.059 0.023 0.000 1.284 284 L HN 0.781 nan 8.230 nan 0.000 0.424 285 M N -1.016 118.637 119.600 0.088 0.000 2.643 285 M HA 0.345 4.825 4.480 -0.000 0.000 0.276 285 M C -0.506 175.880 176.300 0.142 0.000 1.200 285 M CA -0.766 54.601 55.300 0.113 0.000 0.863 285 M CB 2.290 34.943 32.600 0.087 0.000 1.711 285 M HN 0.453 nan 8.290 nan 0.000 0.492 286 H N 0.913 120.007 119.070 0.040 0.000 2.306 286 H HA 0.344 4.899 4.556 -0.000 0.000 0.307 286 H C 0.234 175.565 175.328 0.004 0.000 1.061 286 H CA 2.111 58.195 56.048 0.060 0.000 1.359 286 H CB 0.352 30.187 29.762 0.123 0.000 1.407 286 H HN 0.675 nan 8.280 nan 0.000 0.517 287 S N 3.227 118.841 115.700 -0.144 0.000 2.455 287 S HA 0.166 4.636 4.470 -0.000 0.000 0.278 287 S C -2.521 172.009 174.600 -0.117 0.000 1.216 287 S CA -1.485 56.572 58.200 -0.238 0.000 1.055 287 S CB 0.441 63.452 63.200 -0.316 0.000 0.939 287 S HN 0.311 nan 8.310 nan 0.000 0.494 288 P HA 0.073 nan 4.420 nan 0.000 0.271 288 P C 0.649 177.901 177.300 -0.079 0.000 1.220 288 P CA -0.221 62.873 63.100 -0.010 0.000 0.768 288 P CB 0.685 32.399 31.700 0.022 0.000 0.848 289 L N 2.239 123.415 121.223 -0.079 0.000 2.109 289 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 289 L C 0.581 177.069 176.870 -0.638 0.000 1.086 289 L CA 1.453 56.104 54.840 -0.315 0.000 0.760 289 L CB -0.456 41.461 42.059 -0.236 0.000 0.910 289 L HN 0.357 nan 8.230 nan 0.000 0.437 290 Y N 0.454 120.549 120.300 -0.342 0.000 2.328 290 Y HA 0.394 4.944 4.550 -0.000 0.000 0.336 290 Y C -0.060 175.806 175.900 -0.058 0.000 0.960 290 Y CA -0.865 57.028 58.100 -0.346 0.000 1.134 290 Y CB 1.278 39.424 38.460 -0.523 0.000 1.166 290 Y HN -0.013 nan 8.280 nan 0.000 0.464 291 N N 0.914 119.710 118.700 0.160 0.000 2.600 291 N HA 0.085 4.825 4.740 -0.000 0.000 0.272 291 N C -0.918 174.875 175.510 0.472 0.000 1.095 291 N CA -0.195 53.034 53.050 0.299 0.000 0.993 291 N CB 1.495 40.100 38.487 0.197 0.000 1.603 291 N HN 0.536 nan 8.380 nan 0.000 0.526 292 S N 1.744 117.708 115.700 0.440 0.000 2.583 292 S HA 0.232 4.702 4.470 -0.000 0.000 0.239 292 S C -0.297 174.350 174.600 0.079 0.000 0.966 292 S CA -0.370 57.995 58.200 0.275 0.000 0.973 292 S CB -0.486 62.737 63.200 0.038 0.000 0.794 292 S HN 0.458 nan 8.310 nan 0.000 0.463 293 Y N 2.022 122.394 120.300 0.120 0.000 2.374 293 Y HA 0.450 5.000 4.550 -0.000 0.000 0.322 293 Y C 1.664 177.601 175.900 0.062 0.000 1.275 293 Y CA -1.144 56.986 58.100 0.049 0.000 1.307 293 Y CB 0.555 39.057 38.460 0.071 0.000 1.282 293 Y HN 0.057 nan 8.280 nan 0.000 0.509 294 N N -0.539 118.256 118.700 0.159 0.000 2.216 294 N HA -0.169 4.571 4.740 -0.000 0.000 0.183 294 N C 0.241 175.876 175.510 0.208 0.000 1.017 294 N CA 0.637 53.740 53.050 0.088 0.000 0.861 294 N CB -0.163 38.328 38.487 0.007 0.000 0.986 294 N HN 0.615 nan 8.380 nan 0.000 0.428 295 H N 1.533 120.633 119.070 0.051 0.000 3.026 295 H HA -0.064 4.492 4.556 -0.000 0.000 0.289 295 H C 0.026 175.310 175.328 -0.073 0.000 1.022 295 H CA 0.287 56.256 56.048 -0.132 0.000 1.477 295 H CB -0.003 29.618 29.762 -0.235 0.000 1.510 295 H HN 0.308 nan 8.280 nan 0.000 0.535 296 H N 2.594 121.601 119.070 -0.104 0.000 2.936 296 H HA -0.251 4.305 4.556 -0.000 0.000 0.276 296 H C -0.387 174.967 175.328 0.044 0.000 1.216 296 H CA 0.793 56.772 56.048 -0.115 0.000 1.132 296 H CB -2.222 27.361 29.762 -0.299 0.000 1.303 296 H HN 0.481 nan 8.280 nan 0.000 0.370 297 F N 1.807 121.805 119.950 0.080 0.000 2.506 297 F HA 0.254 4.781 4.527 -0.000 0.000 0.371 297 F C 1.414 177.232 175.800 0.030 0.000 1.078 297 F CA 0.701 58.739 58.000 0.063 0.000 1.195 297 F CB 0.239 39.272 39.000 0.055 0.000 1.099 297 F HN 0.307 nan 8.300 nan 0.000 0.548 298 M N 3.456 122.611 119.600 -0.740 0.000 2.939 298 M HA -0.290 4.190 4.480 -0.000 0.000 0.202 298 M C 0.951 177.063 176.300 -0.314 0.000 0.592 298 M CA 1.047 55.952 55.300 -0.657 0.000 0.749 298 M CB -1.430 30.686 32.600 -0.806 0.000 2.692 298 M HN 0.711 nan 8.290 nan 0.000 0.382 299 E N -0.058 120.038 120.200 -0.173 0.000 2.216 299 E HA -0.007 4.343 4.350 -0.000 0.000 0.192 299 E C 1.983 178.488 176.600 -0.158 0.000 0.988 299 E CA 1.035 57.378 56.400 -0.095 0.000 0.834 299 E CB 0.036 29.746 29.700 0.018 0.000 0.772 299 E HN 0.756 nan 8.360 nan 0.000 0.479 300 G N 1.127 109.801 108.800 -0.211 0.000 2.848 300 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.208 300 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.208 300 G C 1.206 175.915 174.900 -0.318 0.000 1.152 300 G CA 0.008 44.955 45.100 -0.256 0.000 0.789 300 G HN 0.045 nan 8.290 nan 0.000 0.531 301 E N 1.525 121.534 120.200 -0.318 0.000 2.033 301 E HA -0.224 4.125 4.350 -0.000 0.000 0.199 301 E C 2.920 179.341 176.600 -0.297 0.000 1.011 301 E CA 1.294 57.497 56.400 -0.328 0.000 0.815 301 E CB -0.799 28.725 29.700 -0.293 0.000 0.755 301 E HN 0.330 nan 8.360 nan 0.000 0.451 302 A N 1.450 124.133 122.820 -0.227 0.000 1.869 302 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 302 A C 2.333 179.694 177.584 -0.371 0.000 1.203 302 A CA 2.588 54.514 52.037 -0.185 0.000 0.638 302 A CB -0.794 18.192 19.000 -0.024 0.000 0.831 302 A HN 0.338 nan 8.150 nan 0.000 0.450 303 M N -1.229 118.035 119.600 -0.560 0.000 2.213 303 M HA -0.161 4.319 4.480 -0.000 0.000 0.263 303 M C 2.255 178.121 176.300 -0.722 0.000 1.062 303 M CA 1.924 56.630 55.300 -0.990 0.000 1.105 303 M CB -0.134 31.925 32.600 -0.903 0.000 1.385 303 M HN 0.483 nan 8.290 nan 0.000 0.417 304 R N -0.446 119.758 120.500 -0.493 0.000 2.073 304 R HA -0.157 4.182 4.340 -0.000 0.000 0.234 304 R C 2.056 178.104 176.300 -0.420 0.000 1.134 304 R CA 2.096 57.943 56.100 -0.421 0.000 0.952 304 R CB -0.590 29.452 30.300 -0.430 0.000 0.850 304 R HN 0.604 nan 8.270 nan 0.000 0.433 305 T N -1.927 112.395 114.554 -0.387 0.000 3.025 305 T HA -0.066 4.284 4.350 -0.000 0.000 0.270 305 T C 1.641 176.112 174.700 -0.381 0.000 1.126 305 T CA 1.209 63.123 62.100 -0.310 0.000 1.105 305 T CB 0.050 68.783 68.868 -0.224 0.000 0.884 305 T HN 0.196 nan 8.240 nan 0.000 0.522 306 K N -1.247 118.798 120.400 -0.592 0.000 2.329 306 K HA 0.364 4.684 4.320 -0.000 0.000 0.198 306 K C 0.879 176.888 176.600 -0.984 0.000 1.085 306 K CA 0.191 56.011 56.287 -0.779 0.000 0.961 306 K CB 0.384 32.315 32.500 -0.949 0.000 0.971 306 K HN 0.294 nan 8.250 nan 0.000 0.502 307 F N 0.728 120.146 119.950 -0.887 0.000 2.720 307 F HA 0.273 4.800 4.527 -0.000 0.000 0.301 307 F C 1.753 176.809 175.800 -1.241 0.000 1.103 307 F CA -0.317 56.949 58.000 -1.224 0.000 1.291 307 F CB -0.188 38.149 39.000 -1.105 0.000 1.086 307 F HN 0.062 nan 8.300 nan 0.000 0.592 308 E N 1.257 121.091 120.200 -0.611 0.000 2.048 308 E HA -0.279 4.071 4.350 -0.000 0.000 0.202 308 E C 2.410 178.926 176.600 -0.140 0.000 1.021 308 E CA 1.860 58.069 56.400 -0.317 0.000 0.825 308 E CB -0.103 29.532 29.700 -0.108 0.000 0.756 308 E HN 0.236 nan 8.360 nan 0.000 0.454 309 A N 0.465 123.221 122.820 -0.107 0.000 1.948 309 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 309 A C 1.839 179.577 177.584 0.257 0.000 1.177 309 A CA 1.696 53.777 52.037 0.074 0.000 0.636 309 A CB -1.134 17.919 19.000 0.088 0.000 0.815 309 A HN 0.537 nan 8.150 nan 0.000 0.449 310 W N -0.757 120.521 121.300 -0.036 0.000 2.355 310 W HA -0.079 4.581 4.660 -0.000 0.000 0.309 310 W C 2.058 178.764 176.519 0.312 0.000 1.206 310 W CA 0.503 57.916 57.345 0.114 0.000 1.284 310 W CB -1.600 27.844 29.460 -0.025 0.000 1.145 310 W HN 0.359 nan 8.180 nan 0.000 0.502 311 F N 0.094 120.246 119.950 0.337 0.000 2.095 311 F HA -0.188 4.338 4.527 -0.000 0.000 0.298 311 F C 2.355 178.253 175.800 0.164 0.000 1.104 311 F CA 0.791 58.908 58.000 0.194 0.000 1.232 311 F CB -1.751 37.322 39.000 0.122 0.000 0.987 311 F HN -0.291 nan 8.300 nan 0.000 0.475 312 V N 0.276 120.392 119.914 0.336 0.000 2.295 312 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 312 V C 2.475 178.643 176.094 0.123 0.000 1.049 312 V CA 2.110 64.525 62.300 0.193 0.000 1.024 312 V CB -0.780 31.131 31.823 0.147 0.000 0.648 312 V HN 0.271 nan 8.190 nan 0.000 0.447 313 K N -0.439 120.031 120.400 0.116 0.000 2.074 313 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 313 K C 1.829 178.297 176.600 -0.220 0.000 1.048 313 K CA 2.128 58.374 56.287 -0.069 0.000 0.926 313 K CB -0.281 32.153 32.500 -0.110 0.000 0.713 313 K HN 0.552 nan 8.250 nan 0.000 0.444 314 Y N 0.605 120.935 120.300 0.050 0.000 2.461 314 Y HA 0.182 4.732 4.550 -0.000 0.000 0.277 314 Y C -0.253 175.654 175.900 0.011 0.000 1.182 314 Y CA 0.012 58.116 58.100 0.006 0.000 1.276 314 Y CB 0.339 38.788 38.460 -0.018 0.000 1.087 314 Y HN -0.002 nan 8.280 nan 0.000 0.519 315 K N 0.030 120.509 120.400 0.131 0.000 3.148 315 K HA -0.175 4.145 4.320 -0.000 0.000 0.267 315 K C -0.141 176.506 176.600 0.079 0.000 0.996 315 K CA 0.564 56.902 56.287 0.086 0.000 0.737 315 K CB -1.804 30.726 32.500 0.049 0.000 1.308 315 K HN 0.241 nan 8.250 nan 0.000 0.470 316 V N -1.583 118.370 119.914 0.066 0.000 2.740 316 V HA -0.001 4.119 4.120 -0.000 0.000 0.303 316 V C 1.335 177.411 176.094 -0.030 0.000 1.054 316 V CA 0.158 62.439 62.300 -0.032 0.000 1.106 316 V CB 1.288 32.996 31.823 -0.192 0.000 0.957 316 V HN 0.315 nan 8.190 nan 0.000 0.486 317 D N 2.708 123.122 120.400 0.023 0.000 2.091 317 D HA 0.048 4.688 4.640 -0.000 0.000 0.199 317 D C 0.545 176.850 176.300 0.010 0.000 0.980 317 D CA 1.917 56.002 54.000 0.141 0.000 0.831 317 D CB 0.422 41.464 40.800 0.403 0.000 0.987 317 D HN 0.611 nan 8.370 nan 0.000 0.460 318 V N -0.120 119.638 119.914 -0.259 0.000 3.078 318 V HA 0.526 4.646 4.120 -0.000 0.000 0.311 318 V C -0.324 175.321 176.094 -0.749 0.000 1.138 318 V CA -0.963 60.984 62.300 -0.589 0.000 1.007 318 V CB 2.824 33.987 31.823 -1.098 0.000 1.045 318 V HN -0.237 nan 8.190 nan 0.000 0.432 319 V N 2.387 121.797 119.914 -0.840 0.000 2.462 319 V HA 0.484 4.603 4.120 -0.000 0.000 0.288 319 V C -1.123 174.666 176.094 -0.509 0.000 1.020 319 V CA -0.162 61.774 62.300 -0.606 0.000 0.857 319 V CB 1.189 32.719 31.823 -0.488 0.000 1.013 319 V HN 0.685 nan 8.190 nan 0.000 0.431 320 F N 3.208 123.040 119.950 -0.196 0.000 2.394 320 F HA 0.829 5.356 4.527 -0.000 0.000 0.340 320 F C 0.667 176.430 175.800 -0.061 0.000 1.105 320 F CA -0.117 57.804 58.000 -0.132 0.000 1.124 320 F CB 1.622 40.524 39.000 -0.164 0.000 1.145 320 F HN 0.561 nan 8.300 nan 0.000 0.505 321 A N 1.233 124.148 122.820 0.158 0.000 2.564 321 A HA 0.909 5.228 4.320 -0.000 0.000 0.288 321 A C -0.348 177.271 177.584 0.060 0.000 1.164 321 A CA -0.079 52.009 52.037 0.085 0.000 0.712 321 A CB 1.189 20.221 19.000 0.053 0.000 1.303 321 A HN 0.874 nan 8.150 nan 0.000 0.418 322 G N -2.065 106.716 108.800 -0.031 0.000 3.356 322 G HA2 0.488 4.448 3.960 -0.000 0.000 0.178 322 G HA3 0.488 4.448 3.960 -0.000 0.000 0.178 322 G C 0.371 175.189 174.900 -0.138 0.000 1.130 322 G CA 1.123 46.206 45.100 -0.028 0.000 0.800 322 G HN 1.858 nan 8.290 nan 0.000 0.669 323 H N -2.462 116.374 119.070 -0.389 0.000 4.829 323 H HA -0.213 4.342 4.556 -0.000 0.000 0.080 323 H C 0.348 175.620 175.328 -0.095 0.000 0.582 323 H CA 1.576 57.409 56.048 -0.359 0.000 1.075 323 H CB -1.129 28.232 29.762 -0.669 0.000 0.466 323 H HN 0.377 nan 8.280 nan 0.000 0.746 324 V N 2.337 122.203 119.914 -0.081 0.000 2.383 324 V HA 0.189 4.308 4.120 -0.000 0.000 0.275 324 V C 0.370 176.420 176.094 -0.072 0.000 1.036 324 V CA 0.017 62.230 62.300 -0.145 0.000 0.889 324 V CB 0.992 32.699 31.823 -0.193 0.000 0.985 324 V HN 0.453 nan 8.190 nan 0.000 0.459 325 H N 4.281 123.368 119.070 0.029 0.000 3.460 325 H HA 0.558 5.114 4.556 -0.000 0.000 0.238 325 H C 0.495 175.761 175.328 -0.103 0.000 1.752 325 H CA 0.360 56.419 56.048 0.019 0.000 1.503 325 H CB 0.163 29.954 29.762 0.048 0.000 1.830 325 H HN 0.845 nan 8.280 nan 0.000 0.614 326 A N 1.312 124.109 122.820 -0.037 0.000 2.438 326 A HA 0.383 4.703 4.320 -0.000 0.000 0.301 326 A C -2.248 175.337 177.584 0.001 0.000 1.101 326 A CA -0.825 51.158 52.037 -0.090 0.000 0.621 326 A CB 0.890 19.640 19.000 -0.416 0.000 1.350 326 A HN 0.336 nan 8.150 nan 0.000 0.496 327 Y N 0.569 120.797 120.300 -0.121 0.000 2.468 327 Y HA 0.743 5.293 4.550 -0.000 0.000 0.342 327 Y C -0.344 175.527 175.900 -0.048 0.000 1.021 327 Y CA -0.270 57.682 58.100 -0.247 0.000 1.079 327 Y CB 1.809 39.721 38.460 -0.913 0.000 1.226 327 Y HN 1.002 nan 8.280 nan 0.000 0.460 328 E N 4.750 124.562 120.200 -0.647 0.000 2.378 328 E HA 0.435 4.785 4.350 -0.000 0.000 0.283 328 E C -2.049 174.225 176.600 -0.543 0.000 0.979 328 E CA -0.908 55.253 56.400 -0.398 0.000 0.795 328 E CB 1.638 31.380 29.700 0.069 0.000 1.221 328 E HN 0.795 nan 8.360 nan 0.000 0.428 329 R N 2.204 122.515 120.500 -0.315 0.000 2.744 329 R HA 0.627 4.967 4.340 -0.000 0.000 0.279 329 R C -1.211 175.074 176.300 -0.026 0.000 0.977 329 R CA -0.448 55.534 56.100 -0.195 0.000 0.906 329 R CB 2.142 32.339 30.300 -0.172 0.000 1.197 329 R HN 0.580 nan 8.270 nan 0.000 0.463 330 S N 0.754 116.459 115.700 0.007 0.000 2.798 330 S HA 0.450 4.920 4.470 -0.000 0.000 0.312 330 S C -1.115 173.493 174.600 0.013 0.000 1.122 330 S CA -0.859 57.371 58.200 0.050 0.000 0.949 330 S CB 1.431 64.685 63.200 0.091 0.000 1.235 330 S HN 0.494 nan 8.310 nan 0.000 0.552 331 E N 1.403 121.613 120.200 0.016 0.000 2.248 331 E HA 0.285 4.634 4.350 -0.000 0.000 0.272 331 E C -0.540 176.049 176.600 -0.018 0.000 1.008 331 E CA -0.483 55.915 56.400 -0.004 0.000 0.856 331 E CB 0.728 30.436 29.700 0.012 0.000 1.120 331 E HN 0.357 nan 8.360 nan 0.000 0.397 332 R N 0.925 121.414 120.500 -0.018 0.000 2.402 332 R HA 0.196 4.536 4.340 -0.000 0.000 0.331 332 R C -0.413 175.881 176.300 -0.011 0.000 1.040 332 R CA 0.069 56.166 56.100 -0.005 0.000 0.980 332 R CB 0.042 30.344 30.300 0.004 0.000 0.967 332 R HN 0.106 nan 8.270 nan 0.000 0.440 333 V N 1.862 121.753 119.914 -0.038 0.000 2.925 333 V HA 0.398 4.518 4.120 -0.000 0.000 0.311 333 V C -0.338 175.715 176.094 -0.068 0.000 1.104 333 V CA -0.672 61.568 62.300 -0.101 0.000 0.954 333 V CB 2.352 34.024 31.823 -0.251 0.000 1.022 333 V HN 0.875 nan 8.190 nan 0.000 0.427 334 S N 2.372 118.072 115.700 0.001 0.000 2.632 334 S HA 0.695 5.165 4.470 -0.000 0.000 0.289 334 S C -0.764 173.887 174.600 0.084 0.000 1.115 334 S CA -0.561 57.688 58.200 0.082 0.000 0.889 334 S CB 2.222 65.471 63.200 0.081 0.000 1.116 334 S HN 0.758 nan 8.310 nan 0.000 0.486 335 N N 1.124 119.882 118.700 0.097 0.000 2.639 335 N HA 0.213 4.953 4.740 -0.000 0.000 0.265 335 N C -0.336 175.189 175.510 0.025 0.000 1.689 335 N CA -0.337 52.742 53.050 0.048 0.000 0.813 335 N CB -0.030 38.468 38.487 0.019 0.000 1.353 335 N HN 0.790 nan 8.380 nan 0.000 0.510 336 I N -2.222 118.373 120.570 0.041 0.000 3.736 336 I HA 0.562 4.732 4.170 -0.000 0.000 0.338 336 I C 0.624 176.770 176.117 0.048 0.000 1.558 336 I CA -0.372 60.949 61.300 0.035 0.000 1.147 336 I CB 0.612 38.633 38.000 0.035 0.000 1.275 336 I HN 0.090 nan 8.210 nan 0.000 0.454 337 A N 0.102 122.963 122.820 0.068 0.000 2.382 337 A HA 0.206 4.526 4.320 -0.000 0.000 0.228 337 A C 0.510 178.153 177.584 0.099 0.000 1.217 337 A CA -0.247 51.830 52.037 0.067 0.000 0.923 337 A CB -0.113 18.919 19.000 0.055 0.000 0.979 337 A HN 0.499 nan 8.150 nan 0.000 0.515 338 Y N 1.775 122.059 120.300 -0.027 0.000 2.712 338 Y HA 0.221 4.771 4.550 -0.000 0.000 0.333 338 Y C 0.422 176.303 175.900 -0.031 0.000 1.225 338 Y CA 0.395 58.477 58.100 -0.032 0.000 1.499 338 Y CB 0.731 39.164 38.460 -0.045 0.000 1.288 338 Y HN 0.017 nan 8.280 nan 0.000 0.575 339 K N 7.768 127.804 120.400 -0.607 0.000 2.860 339 K HA 0.193 4.513 4.320 -0.000 0.000 0.204 339 K C 0.361 176.535 176.600 -0.710 0.000 1.127 339 K CA 0.070 56.060 56.287 -0.496 0.000 1.050 339 K CB 0.279 32.634 32.500 -0.241 0.000 0.745 339 K HN 0.805 nan 8.250 nan 0.000 0.459 340 I N -1.028 118.612 120.570 -1.550 0.000 4.724 340 I HA -0.426 3.744 4.170 -0.000 0.000 0.043 340 I C 1.751 177.606 176.117 -0.437 0.000 0.628 340 I CA 2.840 63.580 61.300 -0.933 0.000 0.705 340 I CB -2.397 35.395 38.000 -0.347 0.000 0.661 340 I HN 0.315 nan 8.210 nan 0.000 0.155 341 T N -0.690 113.695 114.554 -0.282 0.000 3.057 341 T HA 0.036 4.386 4.350 -0.000 0.000 0.254 341 T C 1.023 175.675 174.700 -0.080 0.000 1.094 341 T CA 0.941 62.969 62.100 -0.119 0.000 1.088 341 T CB -0.322 68.494 68.868 -0.087 0.000 0.934 341 T HN 0.587 nan 8.240 nan 0.000 0.497 342 D N 1.678 122.005 120.400 -0.122 0.000 2.363 342 D HA 0.129 4.769 4.640 -0.000 0.000 0.226 342 D C 1.765 178.081 176.300 0.027 0.000 1.020 342 D CA 0.577 54.549 54.000 -0.047 0.000 0.892 342 D CB -1.062 39.704 40.800 -0.058 0.000 0.900 342 D HN 0.544 nan 8.370 nan 0.000 0.531 343 G N 0.512 109.367 108.800 0.091 0.000 2.205 343 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.269 343 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.269 343 G C 0.437 175.429 174.900 0.154 0.000 0.977 343 G CA 0.513 45.699 45.100 0.142 0.000 0.652 343 G HN 0.482 nan 8.290 nan 0.000 0.539 344 L N 1.224 122.557 121.223 0.183 0.000 2.480 344 L HA 0.328 4.668 4.340 -0.000 0.000 0.243 344 L C 1.280 178.252 176.870 0.171 0.000 1.315 344 L CA -0.118 54.807 54.840 0.142 0.000 1.231 344 L CB -0.054 42.066 42.059 0.102 0.000 1.444 344 L HN 0.514 nan 8.230 nan 0.000 0.409 345 C N -2.110 117.238 119.300 0.081 0.000 2.808 345 C HA 0.537 4.997 4.460 -0.000 0.000 0.261 345 C C 0.399 175.352 174.990 -0.062 0.000 1.574 345 C CA -0.528 58.443 59.018 -0.079 0.000 1.611 345 C CB -0.920 26.621 27.740 -0.332 0.000 2.726 345 C HN 0.484 nan 8.230 nan 0.000 0.528 346 T N 2.723 117.276 114.554 -0.002 0.000 2.937 346 T HA 0.464 4.813 4.350 -0.000 0.000 0.297 346 T C -2.948 171.777 174.700 0.042 0.000 0.991 346 T CA -0.528 61.585 62.100 0.022 0.000 0.990 346 T CB 1.785 70.675 68.868 0.037 0.000 0.991 346 T HN 0.110 nan 8.240 nan 0.000 0.440 347 P HA 0.155 nan 4.420 nan 0.000 0.260 347 P C -0.457 176.887 177.300 0.072 0.000 1.185 347 P CA -0.243 62.903 63.100 0.076 0.000 0.763 347 P CB 0.184 31.951 31.700 0.111 0.000 0.776 348 V N 0.811 120.752 119.914 0.046 0.000 2.815 348 V HA 0.512 4.631 4.120 -0.000 0.000 0.314 348 V C 0.144 176.253 176.094 0.025 0.000 1.064 348 V CA -1.490 60.833 62.300 0.038 0.000 0.952 348 V CB 1.847 33.689 31.823 0.032 0.000 1.020 348 V HN 0.310 nan 8.190 nan 0.000 0.439 349 K N 1.883 122.297 120.400 0.023 0.000 2.436 349 K HA 0.198 4.518 4.320 -0.000 0.000 0.275 349 K C -0.746 175.863 176.600 0.014 0.000 0.999 349 K CA 0.263 56.558 56.287 0.015 0.000 0.980 349 K CB 0.383 32.892 32.500 0.015 0.000 0.919 349 K HN 1.003 nan 8.250 nan 0.000 0.484 350 D N 2.901 123.310 120.400 0.014 0.000 2.890 350 D HA 0.066 4.706 4.640 -0.000 0.000 0.233 350 D C -0.300 176.012 176.300 0.019 0.000 1.306 350 D CA -0.333 53.678 54.000 0.019 0.000 0.929 350 D CB 1.520 42.338 40.800 0.031 0.000 1.512 350 D HN 0.514 nan 8.370 nan 0.000 0.568 351 Q N 1.352 121.160 119.800 0.013 0.000 2.373 351 Q HA 0.116 4.456 4.340 -0.000 0.000 0.206 351 Q C 0.658 176.669 176.000 0.018 0.000 0.942 351 Q CA 0.262 56.074 55.803 0.015 0.000 0.953 351 Q CB 0.592 29.333 28.738 0.006 0.000 1.022 351 Q HN 0.254 nan 8.270 nan 0.000 0.502 352 S N -0.363 115.350 115.700 0.021 0.000 2.512 352 S HA 0.245 4.714 4.470 -0.000 0.000 0.216 352 S C 0.655 175.286 174.600 0.051 0.000 1.006 352 S CA -0.134 58.081 58.200 0.025 0.000 0.915 352 S CB 0.575 63.783 63.200 0.013 0.000 0.824 352 S HN 0.363 nan 8.310 nan 0.000 0.497 353 A N 3.424 126.279 122.820 0.058 0.000 2.351 353 A HA 0.592 4.911 4.320 -0.000 0.000 0.257 353 A C -2.349 175.250 177.584 0.026 0.000 1.087 353 A CA -1.392 50.694 52.037 0.082 0.000 0.798 353 A CB 0.035 19.102 19.000 0.112 0.000 1.033 353 A HN 0.144 nan 8.150 nan 0.000 0.488 354 P HA 0.308 nan 4.420 nan 0.000 0.277 354 P C -0.727 176.434 177.300 -0.232 0.000 1.271 354 P CA -0.311 62.679 63.100 -0.185 0.000 0.795 354 P CB 0.719 32.169 31.700 -0.417 0.000 1.101 355 V N 1.088 120.903 119.914 -0.166 0.000 2.407 355 V HA 0.151 4.271 4.120 -0.000 0.000 0.278 355 V C -0.315 175.616 176.094 -0.272 0.000 1.037 355 V CA -0.209 62.033 62.300 -0.097 0.000 0.900 355 V CB -0.291 31.576 31.823 0.074 0.000 0.983 355 V HN 0.332 nan 8.190 nan 0.000 0.459 356 Y N 5.256 125.480 120.300 -0.126 0.000 2.404 356 Y HA 0.572 5.121 4.550 -0.000 0.000 0.344 356 Y C 0.315 176.135 175.900 -0.134 0.000 0.970 356 Y CA -0.464 57.566 58.100 -0.116 0.000 1.180 356 Y CB 0.739 39.212 38.460 0.022 0.000 1.138 356 Y HN 0.437 nan 8.280 nan 0.000 0.510 357 I N 2.557 123.055 120.570 -0.120 0.000 2.525 357 I HA 0.446 4.615 4.170 -0.000 0.000 0.301 357 I C -0.062 176.067 176.117 0.020 0.000 0.992 357 I CA -0.779 60.452 61.300 -0.115 0.000 1.162 357 I CB 2.257 40.124 38.000 -0.222 0.000 1.332 357 I HN 0.536 nan 8.210 nan 0.000 0.458 358 T N 5.440 120.003 114.554 0.016 0.000 2.890 358 T HA 0.501 4.851 4.350 -0.000 0.000 0.295 358 T C -0.396 174.393 174.700 0.148 0.000 0.993 358 T CA -0.613 61.532 62.100 0.074 0.000 0.979 358 T CB 0.739 69.624 68.868 0.029 0.000 0.967 358 T HN 0.432 nan 8.240 nan 0.000 0.441 359 I N 1.861 122.555 120.570 0.205 0.000 3.064 359 I HA 0.449 4.619 4.170 -0.000 0.000 0.340 359 I C 0.825 177.059 176.117 0.195 0.000 1.405 359 I CA -0.748 60.707 61.300 0.259 0.000 0.912 359 I CB -0.184 37.990 38.000 0.290 0.000 1.993 359 I HN 0.817 nan 8.210 nan 0.000 0.547 360 G N 2.225 111.131 108.800 0.177 0.000 3.496 360 G HA2 0.022 3.982 3.960 -0.000 0.000 0.273 360 G HA3 0.022 3.982 3.960 -0.000 0.000 0.273 360 G C 0.362 175.442 174.900 0.299 0.000 1.279 360 G CA -0.022 45.213 45.100 0.225 0.000 1.041 360 G HN 0.633 nan 8.290 nan 0.000 0.539 361 D N -0.472 120.107 120.400 0.298 0.000 2.525 361 D HA 0.257 4.897 4.640 -0.000 0.000 0.229 361 D C 1.584 178.166 176.300 0.470 0.000 1.202 361 D CA -0.013 54.210 54.000 0.373 0.000 0.828 361 D CB 0.479 41.491 40.800 0.355 0.000 1.008 361 D HN 0.091 nan 8.370 nan 0.000 0.493 362 A N -0.014 123.000 122.820 0.324 0.000 2.167 362 A HA 0.464 4.784 4.320 -0.000 0.000 0.214 362 A C 1.815 179.485 177.584 0.143 0.000 1.151 362 A CA 1.108 53.301 52.037 0.259 0.000 0.735 362 A CB -0.085 19.044 19.000 0.217 0.000 0.802 362 A HN 0.537 nan 8.150 nan 0.000 0.467 363 G N -0.901 107.949 108.800 0.083 0.000 3.768 363 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.214 363 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.214 363 G C 0.420 175.117 174.900 -0.339 0.000 1.058 363 G CA 0.483 45.382 45.100 -0.334 0.000 0.890 363 G HN 1.041 nan 8.290 nan 0.000 0.393 364 N N 0.521 119.039 118.700 -0.304 0.000 1.177 364 N HA -0.362 4.377 4.740 -0.000 0.000 0.103 364 N C 0.944 176.125 175.510 -0.549 0.000 0.767 364 N CA 2.154 54.789 53.050 -0.691 0.000 0.829 364 N CB -1.495 36.288 38.487 -1.174 0.000 0.988 364 N HN 1.231 nan 8.380 nan 0.000 0.668 365 Y N -0.465 119.483 120.300 -0.587 0.000 2.775 365 Y HA 0.591 5.141 4.550 -0.000 0.000 0.349 365 Y C 1.634 177.434 175.900 -0.167 0.000 1.094 365 Y CA -0.506 57.395 58.100 -0.332 0.000 1.467 365 Y CB -0.665 37.614 38.460 -0.302 0.000 1.272 365 Y HN 0.949 nan 8.280 nan 0.000 0.515 366 G N -0.126 108.511 108.800 -0.272 0.000 2.149 366 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.235 366 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.235 366 G C -0.658 174.263 174.900 0.036 0.000 1.018 366 G CA 0.054 45.071 45.100 -0.138 0.000 0.728 366 G HN 0.430 nan 8.290 nan 0.000 0.508 367 V N 1.279 121.164 119.914 -0.049 0.000 2.709 367 V HA 0.666 4.786 4.120 -0.000 0.000 0.308 367 V C 0.094 176.239 176.094 0.085 0.000 1.062 367 V CA -1.106 61.200 62.300 0.010 0.000 0.901 367 V CB 2.052 33.747 31.823 -0.214 0.000 1.003 367 V HN 0.245 nan 8.190 nan 0.000 0.425 368 I N 2.677 123.226 120.570 -0.035 0.000 2.525 368 I HA 0.449 4.619 4.170 -0.000 0.000 0.301 368 I C -0.527 175.548 176.117 -0.071 0.000 0.992 368 I CA -0.465 60.724 61.300 -0.185 0.000 1.162 368 I CB 2.141 39.884 38.000 -0.428 0.000 1.332 368 I HN 0.570 nan 8.210 nan 0.000 0.458 369 D N 3.786 124.161 120.400 -0.041 0.000 2.396 369 D HA 0.177 4.816 4.640 -0.000 0.000 0.225 369 D C 0.919 177.288 176.300 0.116 0.000 1.121 369 D CA 0.067 54.059 54.000 -0.013 0.000 0.853 369 D CB 1.515 42.299 40.800 -0.028 0.000 1.043 369 D HN 0.542 nan 8.370 nan 0.000 0.500 370 S N 1.576 117.329 115.700 0.089 0.000 2.497 370 S HA 0.015 4.484 4.470 -0.000 0.000 0.221 370 S C 0.686 175.331 174.600 0.075 0.000 1.037 370 S CA -0.284 57.978 58.200 0.104 0.000 0.920 370 S CB 0.023 63.238 63.200 0.025 0.000 0.800 370 S HN 0.331 nan 8.310 nan 0.000 0.505 371 N N 1.727 120.460 118.700 0.055 0.000 2.452 371 N HA 0.298 5.038 4.740 -0.000 0.000 0.266 371 N C -0.835 174.655 175.510 -0.033 0.000 1.209 371 N CA 0.473 53.520 53.050 -0.005 0.000 0.929 371 N CB 0.290 38.770 38.487 -0.013 0.000 1.063 371 N HN 0.405 nan 8.380 nan 0.000 0.472 372 M N 2.090 121.589 119.600 -0.167 0.000 2.591 372 M HA 0.403 4.883 4.480 -0.000 0.000 0.306 372 M C -0.564 175.580 176.300 -0.261 0.000 1.190 372 M CA -1.068 54.038 55.300 -0.324 0.000 0.889 372 M CB 2.195 34.511 32.600 -0.472 0.000 1.728 372 M HN 0.206 nan 8.290 nan 0.000 0.458 373 I N 3.185 123.577 120.570 -0.297 0.000 2.483 373 I HA 0.033 4.203 4.170 -0.000 0.000 0.291 373 I C -0.012 175.963 176.117 -0.237 0.000 1.112 373 I CA 0.300 61.425 61.300 -0.292 0.000 1.350 373 I CB -0.326 37.457 38.000 -0.362 0.000 1.419 373 I HN 0.552 nan 8.210 nan 0.000 0.523 374 Q N 8.105 127.790 119.800 -0.192 0.000 2.296 374 Q HA 0.448 4.788 4.340 -0.000 0.000 0.257 374 Q C -1.731 174.187 176.000 -0.136 0.000 0.942 374 Q CA -1.379 54.329 55.803 -0.157 0.000 0.939 374 Q CB 1.250 29.911 28.738 -0.129 0.000 1.198 374 Q HN 0.472 nan 8.270 nan 0.000 0.429 375 P HA 0.191 nan 4.420 nan 0.000 0.285 375 P C -0.749 176.447 177.300 -0.174 0.000 1.269 375 P CA -0.682 62.334 63.100 -0.139 0.000 0.844 375 P CB 1.101 32.735 31.700 -0.109 0.000 1.094 376 Q N 2.549 122.235 119.800 -0.189 0.000 2.275 376 Q HA 0.055 4.395 4.340 -0.000 0.000 0.293 376 Q C -1.638 174.212 176.000 -0.250 0.000 1.129 376 Q CA -1.099 54.564 55.803 -0.233 0.000 0.971 376 Q CB 0.050 28.659 28.738 -0.215 0.000 1.098 376 Q HN 0.270 nan 8.270 nan 0.000 0.386 377 P HA -0.055 nan 4.420 nan 0.000 0.270 377 P C -0.356 176.694 177.300 -0.417 0.000 1.223 377 P CA 0.042 62.900 63.100 -0.403 0.000 0.785 377 P CB 0.764 32.079 31.700 -0.642 0.000 0.923 378 E N 1.256 121.307 120.200 -0.249 0.000 2.070 378 E HA -0.264 4.086 4.350 -0.000 0.000 0.197 378 E C 1.916 178.452 176.600 -0.107 0.000 1.004 378 E CA 2.014 58.339 56.400 -0.126 0.000 0.805 378 E CB -1.611 28.078 29.700 -0.018 0.000 0.744 378 E HN 0.672 nan 8.360 nan 0.000 0.451 379 Y N 0.272 120.566 120.300 -0.011 0.000 2.483 379 Y HA 0.102 4.652 4.550 -0.000 0.000 0.291 379 Y C 0.951 176.829 175.900 -0.038 0.000 1.143 379 Y CA 0.493 58.569 58.100 -0.039 0.000 1.289 379 Y CB -0.495 37.938 38.460 -0.045 0.000 0.983 379 Y HN -0.107 nan 8.280 nan 0.000 0.556 380 S N 0.615 116.167 115.700 -0.247 0.000 2.448 380 S HA 0.575 5.045 4.470 -0.000 0.000 0.279 380 S C 1.093 175.656 174.600 -0.060 0.000 1.195 380 S CA -0.075 58.054 58.200 -0.118 0.000 1.051 380 S CB 0.804 63.843 63.200 -0.269 0.000 0.948 380 S HN 0.583 nan 8.310 nan 0.000 0.493 381 A N 4.801 127.632 122.820 0.017 0.000 1.984 381 A HA 0.423 4.743 4.320 -0.000 0.000 0.214 381 A C 0.236 177.908 177.584 0.147 0.000 1.173 381 A CA 0.300 52.373 52.037 0.059 0.000 0.673 381 A CB 0.028 19.068 19.000 0.068 0.000 0.830 381 A HN 0.877 nan 8.150 nan 0.000 0.453 382 F N -0.535 119.373 119.950 -0.071 0.000 2.669 382 F HA 0.555 5.082 4.527 -0.000 0.000 0.315 382 F C -1.519 174.204 175.800 -0.127 0.000 1.109 382 F CA -1.093 56.876 58.000 -0.052 0.000 1.028 382 F CB 1.035 40.047 39.000 0.020 0.000 1.287 382 F HN 0.198 nan 8.300 nan 0.000 0.452 383 R N 3.595 123.820 120.500 -0.459 0.000 2.626 383 R HA 0.755 5.095 4.340 -0.000 0.000 0.274 383 R C -1.817 174.339 176.300 -0.240 0.000 1.031 383 R CA -1.046 54.945 56.100 -0.181 0.000 0.898 383 R CB 2.410 32.627 30.300 -0.138 0.000 1.222 383 R HN 0.658 nan 8.270 nan 0.000 0.455 384 E N 1.309 121.575 120.200 0.111 0.000 2.352 384 E HA 0.521 4.870 4.350 -0.000 0.000 0.280 384 E C -1.432 175.357 176.600 0.315 0.000 0.930 384 E CA -0.975 55.542 56.400 0.195 0.000 0.765 384 E CB 2.190 32.125 29.700 0.392 0.000 1.219 384 E HN 0.776 nan 8.360 nan 0.000 0.434 385 A N 2.710 125.691 122.820 0.268 0.000 3.094 385 A HA 0.508 4.828 4.320 -0.000 0.000 0.288 385 A C -0.719 176.943 177.584 0.130 0.000 1.519 385 A CA -0.133 52.025 52.037 0.202 0.000 1.227 385 A CB 0.047 19.140 19.000 0.156 0.000 1.175 385 A HN 0.287 nan 8.150 nan 0.000 0.568 386 S N -0.058 115.793 115.700 0.252 0.000 2.569 386 S HA 0.729 5.199 4.470 -0.000 0.000 0.280 386 S C -0.778 173.939 174.600 0.195 0.000 1.111 386 S CA -0.430 57.886 58.200 0.194 0.000 0.887 386 S CB 0.798 64.210 63.200 0.352 0.000 1.095 386 S HN 0.405 nan 8.310 nan 0.000 0.476 387 F N 1.605 121.671 119.950 0.193 0.000 2.382 387 F HA 0.706 5.233 4.527 -0.000 0.000 0.331 387 F C 1.277 177.138 175.800 0.102 0.000 1.121 387 F CA 0.506 58.597 58.000 0.151 0.000 1.183 387 F CB 1.042 40.078 39.000 0.060 0.000 1.207 387 F HN 0.777 nan 8.300 nan 0.000 0.555 388 G N 0.734 109.755 108.800 0.368 0.000 2.317 388 G HA2 0.453 4.413 3.960 -0.000 0.000 0.293 388 G HA3 0.453 4.413 3.960 -0.000 0.000 0.293 388 G C -2.065 173.008 174.900 0.290 0.000 1.287 388 G CA -0.779 44.415 45.100 0.157 0.000 0.850 388 G HN 0.961 nan 8.290 nan 0.000 0.515 389 H N -2.216 116.908 119.070 0.090 0.000 2.931 389 H HA 0.878 5.434 4.556 -0.000 0.000 0.331 389 H C 0.176 175.576 175.328 0.120 0.000 1.273 389 H CA -0.603 55.510 56.048 0.107 0.000 1.171 389 H CB 1.699 31.476 29.762 0.026 0.000 1.898 389 H HN 1.184 nan 8.280 nan 0.000 0.562 390 G N 0.031 108.862 108.800 0.052 0.000 2.714 390 G HA2 0.590 4.549 3.960 -0.000 0.000 0.292 390 G HA3 0.590 4.549 3.960 -0.000 0.000 0.292 390 G C -1.364 173.479 174.900 -0.095 0.000 1.308 390 G CA -1.173 43.856 45.100 -0.118 0.000 0.964 390 G HN 0.486 nan 8.290 nan 0.000 0.484 391 M N 0.495 119.905 119.600 -0.317 0.000 2.378 391 M HA 0.396 4.876 4.480 -0.000 0.000 0.289 391 M C -2.045 174.190 176.300 -0.109 0.000 1.136 391 M CA -0.548 54.684 55.300 -0.113 0.000 0.917 391 M CB 2.355 34.881 32.600 -0.124 0.000 1.669 391 M HN 0.509 nan 8.290 nan 0.000 0.461 392 F N 2.717 122.632 119.950 -0.058 0.000 2.434 392 F HA 0.394 4.921 4.527 -0.000 0.000 0.355 392 F C -0.577 175.214 175.800 -0.016 0.000 1.115 392 F CA -0.527 57.484 58.000 0.019 0.000 1.010 392 F CB 0.648 39.710 39.000 0.103 0.000 1.234 392 F HN 0.463 nan 8.300 nan 0.000 0.439 393 D N 7.210 127.412 120.400 -0.330 0.000 2.443 393 D HA 0.278 4.918 4.640 -0.000 0.000 0.221 393 D C -0.132 175.984 176.300 -0.307 0.000 1.097 393 D CA -0.113 53.746 54.000 -0.235 0.000 0.865 393 D CB 0.601 41.285 40.800 -0.193 0.000 1.034 393 D HN 0.454 nan 8.370 nan 0.000 0.511 394 I N 4.252 124.712 120.570 -0.182 0.000 2.471 394 I HA 0.045 4.215 4.170 -0.000 0.000 0.286 394 I C 1.665 177.794 176.117 0.020 0.000 1.079 394 I CA -0.147 61.037 61.300 -0.193 0.000 1.398 394 I CB 1.035 38.979 38.000 -0.094 0.000 1.403 394 I HN 0.172 nan 8.210 nan 0.000 0.530 395 K N 4.053 124.535 120.400 0.137 0.000 2.286 395 K HA 0.271 4.591 4.320 -0.000 0.000 0.203 395 K C 0.467 177.212 176.600 0.242 0.000 1.078 395 K CA 0.583 56.996 56.287 0.211 0.000 0.957 395 K CB 0.252 32.948 32.500 0.326 0.000 1.018 395 K HN 0.557 nan 8.250 nan 0.000 0.484 396 N N -0.012 118.909 118.700 0.368 0.000 3.167 396 N HA 0.156 4.896 4.740 -0.000 0.000 0.323 396 N C 0.684 176.460 175.510 0.443 0.000 1.478 396 N CA -0.215 53.029 53.050 0.323 0.000 0.753 396 N CB 1.649 40.335 38.487 0.332 0.000 1.721 396 N HN -0.057 nan 8.380 nan 0.000 0.618 397 R N -0.911 119.700 120.500 0.185 0.000 2.275 397 R HA 0.065 4.404 4.340 -0.000 0.000 0.199 397 R C 0.971 177.277 176.300 0.010 0.000 0.989 397 R CA 1.423 57.501 56.100 -0.037 0.000 1.016 397 R CB -0.278 29.705 30.300 -0.528 0.000 0.918 397 R HN 0.543 nan 8.270 nan 0.000 0.473 398 T N -3.196 111.507 114.554 0.248 0.000 2.978 398 T HA 0.199 4.549 4.350 -0.000 0.000 0.248 398 T C 0.499 175.473 174.700 0.456 0.000 1.018 398 T CA -0.192 62.075 62.100 0.280 0.000 1.026 398 T CB -0.034 68.885 68.868 0.086 0.000 1.032 398 T HN 0.190 nan 8.240 nan 0.000 0.485 399 H N 0.940 120.402 119.070 0.653 0.000 2.495 399 H HA 0.763 5.319 4.556 -0.000 0.000 0.348 399 H C -0.995 174.734 175.328 0.668 0.000 1.113 399 H CA -0.787 55.729 56.048 0.779 0.000 1.195 399 H CB 2.097 32.200 29.762 0.569 0.000 1.521 399 H HN 0.440 nan 8.280 nan 0.000 0.509 400 A N 2.622 125.745 122.820 0.507 0.000 2.520 400 A HA 0.293 4.613 4.320 -0.000 0.000 0.298 400 A C -1.610 175.814 177.584 -0.266 0.000 1.051 400 A CA -0.656 51.208 52.037 -0.288 0.000 0.690 400 A CB 1.767 19.970 19.000 -1.329 0.000 1.281 400 A HN 0.886 nan 8.150 nan 0.000 0.402 401 H N 2.317 120.958 119.070 -0.715 0.000 2.589 401 H HA 0.582 5.138 4.556 -0.000 0.000 0.335 401 H C -1.914 173.112 175.328 -0.504 0.000 1.019 401 H CA -0.509 55.018 56.048 -0.869 0.000 1.213 401 H CB 1.001 29.885 29.762 -1.464 0.000 1.472 401 H HN 0.601 nan 8.280 nan 0.000 0.508 402 F N 4.022 123.654 119.950 -0.529 0.000 2.399 402 F HA 0.414 4.941 4.527 -0.000 0.000 0.334 402 F C -0.867 174.667 175.800 -0.443 0.000 1.097 402 F CA -0.133 57.692 58.000 -0.293 0.000 1.076 402 F CB 1.289 40.458 39.000 0.281 0.000 1.162 402 F HN 0.416 nan 8.300 nan 0.000 0.495 403 S N 4.098 119.004 115.700 -1.323 0.000 2.595 403 S HA 0.473 4.942 4.470 -0.000 0.000 0.281 403 S C -2.121 171.929 174.600 -0.917 0.000 1.117 403 S CA -0.667 57.014 58.200 -0.866 0.000 0.873 403 S CB 1.786 64.600 63.200 -0.643 0.000 1.108 403 S HN 0.740 nan 8.310 nan 0.000 0.477 404 W N 3.360 124.249 121.300 -0.686 0.000 2.647 404 W HA 0.491 5.151 4.660 -0.000 0.000 0.328 404 W C -1.345 174.889 176.519 -0.474 0.000 1.018 404 W CA -0.699 56.262 57.345 -0.640 0.000 1.245 404 W CB 0.866 29.851 29.460 -0.793 0.000 1.356 404 W HN 0.731 nan 8.180 nan 0.000 0.443 405 N N 6.045 124.221 118.700 -0.872 0.000 2.437 405 N HA 0.359 5.098 4.740 -0.000 0.000 0.259 405 N C -0.358 174.647 175.510 -0.842 0.000 0.983 405 N CA -0.259 52.353 53.050 -0.730 0.000 0.937 405 N CB 0.992 39.203 38.487 -0.461 0.000 1.122 405 N HN 0.553 nan 8.380 nan 0.000 0.499 406 R N 2.357 122.363 120.500 -0.823 0.000 2.582 406 R HA 0.103 4.442 4.340 -0.000 0.000 0.271 406 R C 0.939 177.109 176.300 -0.217 0.000 1.078 406 R CA -0.539 55.162 56.100 -0.665 0.000 1.127 406 R CB 0.562 30.525 30.300 -0.562 0.000 1.038 406 R HN 0.584 nan 8.270 nan 0.000 0.500 407 N N 1.392 120.003 118.700 -0.148 0.000 2.244 407 N HA -0.131 4.609 4.740 -0.000 0.000 0.183 407 N C 1.238 176.756 175.510 0.012 0.000 1.016 407 N CA 1.272 54.214 53.050 -0.180 0.000 0.866 407 N CB 0.148 38.564 38.487 -0.118 0.000 0.980 407 N HN 0.461 nan 8.380 nan 0.000 0.430 408 Q N 0.277 120.091 119.800 0.023 0.000 2.230 408 Q HA 0.032 4.372 4.340 -0.000 0.000 0.202 408 Q C -0.065 175.971 176.000 0.059 0.000 0.963 408 Q CA 0.690 56.523 55.803 0.049 0.000 0.866 408 Q CB 0.063 28.821 28.738 0.034 0.000 0.931 408 Q HN 0.335 nan 8.270 nan 0.000 0.452 409 D N -0.027 120.397 120.400 0.040 0.000 2.411 409 D HA 0.303 4.943 4.640 -0.000 0.000 0.251 409 D C 0.419 176.739 176.300 0.032 0.000 1.201 409 D CA 0.059 54.064 54.000 0.009 0.000 0.996 409 D CB 0.291 41.054 40.800 -0.060 0.000 1.101 409 D HN 0.167 nan 8.370 nan 0.000 0.504 410 G N -0.899 107.877 108.800 -0.041 0.000 2.537 410 G HA2 0.259 4.219 3.960 -0.000 0.000 0.273 410 G HA3 0.259 4.219 3.960 -0.000 0.000 0.273 410 G C 1.214 175.986 174.900 -0.215 0.000 1.189 410 G CA -0.600 44.436 45.100 -0.107 0.000 0.881 410 G HN 0.262 nan 8.290 nan 0.000 0.535 411 V N 0.997 120.702 119.914 -0.349 0.000 2.439 411 V HA -0.241 3.879 4.120 -0.000 0.000 0.253 411 V C 2.795 178.772 176.094 -0.194 0.000 1.074 411 V CA 2.611 64.680 62.300 -0.385 0.000 1.076 411 V CB -0.547 31.089 31.823 -0.312 0.000 0.664 411 V HN 0.835 nan 8.190 nan 0.000 0.461 412 A N -1.226 121.509 122.820 -0.142 0.000 2.387 412 A HA 0.322 4.642 4.320 -0.000 0.000 0.234 412 A C 0.725 178.255 177.584 -0.089 0.000 1.253 412 A CA -0.010 51.966 52.037 -0.101 0.000 0.894 412 A CB 0.186 19.139 19.000 -0.077 0.000 0.963 412 A HN 0.276 nan 8.150 nan 0.000 0.508 413 V N 2.195 122.048 119.914 -0.101 0.000 2.356 413 V HA 0.091 4.211 4.120 -0.000 0.000 0.258 413 V C -0.171 175.846 176.094 -0.128 0.000 1.065 413 V CA -0.311 61.936 62.300 -0.089 0.000 0.935 413 V CB 0.296 32.075 31.823 -0.074 0.000 1.061 413 V HN 0.487 nan 8.190 nan 0.000 0.484 414 E N 3.824 123.961 120.200 -0.105 0.000 1.932 414 E HA 0.275 4.624 4.350 -0.000 0.000 0.275 414 E C 1.090 177.636 176.600 -0.090 0.000 1.159 414 E CA -0.019 56.299 56.400 -0.136 0.000 0.905 414 E CB 1.013 30.656 29.700 -0.094 0.000 1.059 414 E HN 0.803 nan 8.360 nan 0.000 0.400 415 A N 3.724 126.459 122.820 -0.143 0.000 2.216 415 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 415 A C 0.610 178.269 177.584 0.126 0.000 1.160 415 A CA 0.817 52.849 52.037 -0.008 0.000 0.725 415 A CB 0.138 19.074 19.000 -0.107 0.000 0.784 415 A HN 0.531 nan 8.150 nan 0.000 0.472 416 D N -1.814 118.613 120.400 0.044 0.000 2.803 416 D HA 0.458 5.097 4.640 -0.000 0.000 0.218 416 D C -1.587 174.711 176.300 -0.004 0.000 1.245 416 D CA 0.221 54.202 54.000 -0.031 0.000 0.821 416 D CB 1.646 42.342 40.800 -0.173 0.000 1.626 416 D HN 0.020 nan 8.370 nan 0.000 0.487 417 S N 1.596 117.322 115.700 0.043 0.000 2.535 417 S HA 0.771 5.241 4.470 -0.000 0.000 0.272 417 S C -2.012 172.679 174.600 0.152 0.000 1.149 417 S CA -0.393 57.856 58.200 0.082 0.000 0.888 417 S CB 1.208 64.507 63.200 0.165 0.000 1.110 417 S HN 0.298 nan 8.310 nan 0.000 0.463 418 V N 3.020 123.037 119.914 0.171 0.000 3.000 418 V HA 0.540 4.660 4.120 -0.000 0.000 0.300 418 V C -1.588 174.574 176.094 0.114 0.000 1.251 418 V CA -0.715 61.670 62.300 0.142 0.000 0.972 418 V CB 1.975 33.849 31.823 0.086 0.000 1.065 418 V HN 0.954 nan 8.190 nan 0.000 0.431 419 W N 2.479 123.796 121.300 0.029 0.000 2.469 419 W HA 0.755 5.415 4.660 -0.000 0.000 0.320 419 W C -0.626 175.693 176.519 -0.334 0.000 1.086 419 W CA -0.307 57.031 57.345 -0.012 0.000 1.211 419 W CB 1.485 30.888 29.460 -0.095 0.000 1.298 419 W HN 0.372 nan 8.180 nan 0.000 0.525 420 F N 3.386 123.360 119.950 0.041 0.000 2.420 420 F HA 0.425 4.952 4.527 -0.000 0.000 0.342 420 F C -0.394 175.531 175.800 0.208 0.000 1.113 420 F CA -0.743 57.305 58.000 0.080 0.000 1.059 420 F CB 0.562 39.713 39.000 0.252 0.000 1.128 420 F HN -0.046 nan 8.300 nan 0.000 0.475 421 F N 2.640 122.872 119.950 0.469 0.000 2.415 421 F HA 0.218 4.744 4.527 -0.000 0.000 0.348 421 F C 0.632 176.645 175.800 0.355 0.000 1.119 421 F CA -1.670 56.556 58.000 0.377 0.000 1.069 421 F CB 0.583 39.763 39.000 0.299 0.000 1.124 421 F HN 0.378 nan 8.300 nan 0.000 0.472 422 N N 3.819 122.776 118.700 0.428 0.000 2.386 422 N HA -0.095 4.645 4.740 -0.000 0.000 0.273 422 N C 1.221 176.798 175.510 0.112 0.000 1.331 422 N CA 0.044 53.088 53.050 -0.010 0.000 0.891 422 N CB 0.520 38.843 38.487 -0.273 0.000 1.139 422 N HN 0.474 nan 8.380 nan 0.000 0.487 423 R N 2.117 122.677 120.500 0.099 0.000 2.261 423 R HA -0.191 4.148 4.340 -0.000 0.000 0.236 423 R C 1.166 177.472 176.300 0.011 0.000 1.141 423 R CA 1.198 57.342 56.100 0.073 0.000 1.001 423 R CB -0.675 29.671 30.300 0.076 0.000 0.866 423 R HN 0.742 nan 8.270 nan 0.000 0.468 424 H N -2.552 116.444 119.070 -0.124 0.000 2.604 424 H HA 0.036 4.592 4.556 -0.000 0.000 0.273 424 H C 0.976 176.024 175.328 -0.467 0.000 0.971 424 H CA 0.520 56.385 56.048 -0.305 0.000 1.249 424 H CB 0.266 29.791 29.762 -0.393 0.000 1.449 424 H HN 0.076 nan 8.280 nan 0.000 0.512 425 W N -1.193 120.159 121.300 0.087 0.000 2.993 425 W HA 0.242 4.902 4.660 -0.000 0.000 0.290 425 W C -0.507 176.112 176.519 0.167 0.000 1.203 425 W CA -0.257 57.150 57.345 0.103 0.000 1.582 425 W CB 0.775 30.289 29.460 0.089 0.000 1.033 425 W HN 0.068 nan 8.180 nan 0.000 0.594 426 Y N 1.573 121.957 120.300 0.140 0.000 2.903 426 Y HA 0.242 4.792 4.550 -0.000 0.000 0.254 426 Y C -2.471 173.456 175.900 0.044 0.000 0.938 426 Y CA -2.351 55.786 58.100 0.061 0.000 1.148 426 Y CB 0.452 38.949 38.460 0.061 0.000 1.178 426 Y HN -0.259 nan 8.280 nan 0.000 0.595 427 P HA 0.047 nan 4.420 nan 0.000 0.246 427 P C -0.332 176.887 177.300 -0.134 0.000 1.675 427 P CA 0.756 63.820 63.100 -0.061 0.000 0.908 427 P CB 0.032 31.682 31.700 -0.083 0.000 1.890 428 V N 0.424 120.208 119.914 -0.217 0.000 2.713 428 V HA 0.190 4.310 4.120 -0.000 0.000 0.307 428 V C 0.977 177.106 176.094 0.059 0.000 1.052 428 V CA -0.787 61.373 62.300 -0.233 0.000 0.967 428 V CB 1.570 33.019 31.823 -0.624 0.000 1.019 428 V HN 0.200 nan 8.190 nan 0.000 0.459 429 D N 2.879 123.310 120.400 0.051 0.000 2.383 429 D HA -0.069 4.571 4.640 -0.000 0.000 0.275 429 D C 0.365 176.822 176.300 0.262 0.000 1.344 429 D CA 0.043 54.115 54.000 0.120 0.000 0.984 429 D CB 0.805 41.643 40.800 0.064 0.000 1.104 429 D HN 0.761 nan 8.370 nan 0.000 0.524 430 D N 0.929 121.478 120.400 0.247 0.000 2.354 430 D HA -0.045 4.595 4.640 -0.000 0.000 0.209 430 D C 0.421 176.700 176.300 -0.035 0.000 1.015 430 D CA -0.230 53.813 54.000 0.071 0.000 0.867 430 D CB -0.100 40.517 40.800 -0.304 0.000 0.933 430 D HN -0.007 nan 8.370 nan 0.000 0.520 431 S N 0.924 116.624 115.700 -0.001 0.000 2.533 431 S HA 0.253 4.722 4.470 -0.000 0.000 0.282 431 S C 0.746 175.359 174.600 0.022 0.000 1.304 431 S CA -0.247 57.944 58.200 -0.014 0.000 1.063 431 S CB 0.607 63.806 63.200 -0.002 0.000 0.881 431 S HN 0.503 nan 8.310 nan 0.000 0.493 432 T N 0.000 114.566 114.554 0.021 0.000 3.816 432 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 432 T CA 0.000 62.129 62.100 0.048 0.000 1.349 432 T CB 0.000 68.906 68.868 0.064 0.000 0.612 432 T HN 0.000 nan 8.240 nan 0.000 0.658