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 2fsj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVVVGLDVGY GDTKVIGVDG KRIIFPSRWA VTETESWXXX XKIPVLSTDG DATA SEQUENCE GQTKFIYGKY ASGNNIRVPQ GDGRLASKEA FPLIAAALWE SGIHNXXXPV DATA SEQUENCE DLVIGSGTPL GTFDLEVKAA KEALENKVLT VTGPEGEVRQ FNITRLIMRP DATA SEQUENCE QGVGAALYLL NQGIIEQQPG YGVVIDVGSR TTDVLTINLM DMEPVVELSF DATA SEQUENCE SLQIGVGDAI SALSRKIAKE TGFVVPFDLA QEALSHPVMF RQKQVGGPEV DATA SEQUENCE SGPILEDLAN RIIENIRLNL RGEVDRVTSL IPVGGGSNLI GDRFEEIAPG DATA SEQUENCE TLVKIKPEDL QFANALGYRD AAERS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.029 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 V N 2.910 122.847 119.914 0.039 0.000 2.407 2 V HA 0.664 4.783 4.120 -0.002 0.000 0.278 2 V C -0.151 175.969 176.094 0.043 0.000 1.037 2 V CA -0.894 61.431 62.300 0.042 0.000 0.900 2 V CB 1.121 32.977 31.823 0.056 0.000 0.983 2 V HN 0.477 nan 8.190 nan 0.000 0.459 3 V N 6.161 126.098 119.914 0.037 0.000 2.427 3 V HA 0.616 4.735 4.120 -0.002 0.000 0.286 3 V C -0.097 176.018 176.094 0.036 0.000 1.034 3 V CA -0.475 61.848 62.300 0.037 0.000 0.893 3 V CB 1.680 33.525 31.823 0.037 0.000 0.982 3 V HN 0.748 nan 8.190 nan 0.000 0.452 4 V N 1.654 121.590 119.914 0.037 0.000 2.876 4 V HA 1.002 5.121 4.120 -0.002 0.000 0.312 4 V C 0.221 176.345 176.094 0.050 0.000 1.085 4 V CA -0.566 61.755 62.300 0.034 0.000 0.945 4 V CB 1.713 33.547 31.823 0.019 0.000 1.017 4 V HN 0.901 nan 8.190 nan 0.000 0.428 5 G N 2.593 111.430 108.800 0.061 0.000 2.348 5 G HA2 0.658 4.617 3.960 -0.002 0.000 0.312 5 G HA3 0.658 4.617 3.960 -0.002 0.000 0.312 5 G C -1.315 173.645 174.900 0.100 0.000 1.126 5 G CA -0.543 44.618 45.100 0.102 0.000 0.865 5 G HN 1.174 nan 8.290 nan 0.000 0.474 6 L N 1.451 122.752 121.223 0.130 0.000 2.436 6 L HA 0.743 5.081 4.340 -0.002 0.000 0.268 6 L C -1.809 175.153 176.870 0.153 0.000 0.974 6 L CA -0.826 54.068 54.840 0.091 0.000 0.826 6 L CB 2.687 44.767 42.059 0.033 0.000 1.291 6 L HN 0.441 nan 8.230 nan 0.000 0.406 7 D N 3.692 124.154 120.400 0.103 0.000 2.476 7 D HA 0.328 4.967 4.640 -0.002 0.000 0.251 7 D C -1.456 174.851 176.300 0.012 0.000 1.291 7 D CA -0.145 53.934 54.000 0.131 0.000 0.939 7 D CB 1.700 42.589 40.800 0.149 0.000 1.221 7 D HN 0.277 nan 8.370 nan 0.000 0.567 8 V N 3.958 123.880 119.914 0.013 0.000 2.284 8 V HA 0.572 4.691 4.120 -0.002 0.000 0.260 8 V C 1.354 177.449 176.094 0.003 0.000 1.084 8 V CA -0.474 61.813 62.300 -0.023 0.000 0.894 8 V CB 0.708 32.528 31.823 -0.006 0.000 1.119 8 V HN 0.560 nan 8.190 nan 0.000 0.484 9 G N 1.607 110.391 108.800 -0.026 0.000 2.572 9 G HA2 0.205 4.164 3.960 -0.002 0.000 0.261 9 G HA3 0.205 4.164 3.960 -0.002 0.000 0.261 9 G C 0.315 175.225 174.900 0.017 0.000 1.197 9 G CA -0.269 44.838 45.100 0.012 0.000 0.870 9 G HN 0.658 nan 8.290 nan 0.000 0.548 10 Y N 1.006 121.304 120.300 -0.004 0.000 2.151 10 Y HA -0.148 4.401 4.550 -0.002 0.000 0.284 10 Y C 2.365 178.263 175.900 -0.003 0.000 1.166 10 Y CA 2.664 60.763 58.100 -0.001 0.000 1.163 10 Y CB -0.175 38.285 38.460 -0.001 0.000 0.974 10 Y HN 0.448 nan 8.280 nan 0.000 0.511 11 G N -0.994 107.757 108.800 -0.082 0.000 2.447 11 G HA2 0.029 3.988 3.960 -0.002 0.000 0.211 11 G HA3 0.029 3.988 3.960 -0.002 0.000 0.211 11 G C -0.119 174.707 174.900 -0.124 0.000 1.184 11 G CA 0.548 45.580 45.100 -0.114 0.000 0.813 11 G HN 0.331 nan 8.290 nan 0.000 0.540 12 D N -0.699 119.634 120.400 -0.113 0.000 2.645 12 D HA 0.423 5.062 4.640 -0.002 0.000 0.228 12 D C -1.109 175.054 176.300 -0.229 0.000 1.148 12 D CA -0.154 53.748 54.000 -0.162 0.000 0.860 12 D CB 2.145 42.842 40.800 -0.172 0.000 1.548 12 D HN -0.104 nan 8.370 nan 0.000 0.460 13 T N 1.686 116.001 114.554 -0.399 0.000 2.794 13 T HA 0.444 4.793 4.350 -0.002 0.000 0.280 13 T C -0.162 174.231 174.700 -0.511 0.000 0.987 13 T CA -0.591 61.223 62.100 -0.477 0.000 0.993 13 T CB 1.123 69.587 68.868 -0.673 0.000 0.939 13 T HN 0.013 nan 8.240 nan 0.000 0.449 14 K N 1.888 122.120 120.400 -0.280 0.000 2.259 14 K HA 0.762 5.081 4.320 -0.002 0.000 0.252 14 K C -1.112 175.492 176.600 0.006 0.000 0.936 14 K CA -0.637 55.571 56.287 -0.132 0.000 0.810 14 K CB 1.934 34.322 32.500 -0.187 0.000 1.143 14 K HN 0.330 nan 8.250 nan 0.000 0.427 15 V N 3.268 123.256 119.914 0.124 0.000 2.638 15 V HA 0.488 4.606 4.120 -0.002 0.000 0.306 15 V C -0.856 175.308 176.094 0.116 0.000 1.052 15 V CA -0.922 61.442 62.300 0.106 0.000 0.885 15 V CB 1.760 33.640 31.823 0.095 0.000 0.999 15 V HN 0.571 nan 8.190 nan 0.000 0.424 16 I N 3.936 124.547 120.570 0.068 0.000 2.328 16 I HA 0.549 4.718 4.170 -0.002 0.000 0.287 16 I C 0.911 177.035 176.117 0.012 0.000 1.012 16 I CA 0.259 61.565 61.300 0.010 0.000 1.195 16 I CB 0.851 38.846 38.000 -0.008 0.000 1.350 16 I HN 0.771 nan 8.210 nan 0.000 0.464 17 G N 5.752 114.553 108.800 0.002 0.000 2.714 17 G HA2 0.604 4.563 3.960 -0.002 0.000 0.197 17 G HA3 0.604 4.563 3.960 -0.002 0.000 0.197 17 G C -0.032 174.869 174.900 0.003 0.000 1.449 17 G CA -0.281 44.824 45.100 0.009 0.000 1.065 17 G HN 0.540 nan 8.290 nan 0.000 0.575 18 V N -0.958 118.959 119.914 0.005 0.000 2.583 18 V HA 0.454 4.572 4.120 -0.002 0.000 0.287 18 V C 0.678 176.769 176.094 -0.004 0.000 1.051 18 V CA 0.533 62.836 62.300 0.004 0.000 1.010 18 V CB 0.343 32.171 31.823 0.007 0.000 0.988 18 V HN 0.689 nan 8.190 nan 0.000 0.478 19 D N 3.111 123.509 120.400 -0.003 0.000 3.041 19 D HA -0.139 4.500 4.640 -0.002 0.000 0.220 19 D C 1.101 177.391 176.300 -0.017 0.000 1.157 19 D CA 2.296 56.292 54.000 -0.007 0.000 0.876 19 D CB -1.407 39.389 40.800 -0.007 0.000 1.107 19 D HN 2.272 nan 8.370 nan 0.000 0.422 20 G N -0.498 108.287 108.800 -0.025 0.000 2.162 20 G HA2 -0.395 3.564 3.960 -0.002 0.000 0.260 20 G HA3 -0.395 3.564 3.960 -0.002 0.000 0.260 20 G C 0.310 175.163 174.900 -0.078 0.000 0.976 20 G CA 0.672 45.742 45.100 -0.049 0.000 0.655 20 G HN 0.488 nan 8.290 nan 0.000 0.533 21 K N 0.370 120.736 120.400 -0.057 0.000 2.436 21 K HA 0.415 4.734 4.320 -0.002 0.000 0.275 21 K C 0.791 177.335 176.600 -0.093 0.000 0.999 21 K CA 0.224 56.472 56.287 -0.064 0.000 0.980 21 K CB 0.503 32.987 32.500 -0.026 0.000 0.919 21 K HN 0.348 nan 8.250 nan 0.000 0.484 22 R N 2.106 122.522 120.500 -0.140 0.000 2.711 22 R HA 0.549 4.888 4.340 -0.002 0.000 0.284 22 R C -0.548 175.756 176.300 0.006 0.000 0.968 22 R CA -0.866 55.120 56.100 -0.190 0.000 0.924 22 R CB 1.244 31.143 30.300 -0.667 0.000 1.162 22 R HN 0.431 nan 8.270 nan 0.000 0.465 23 I N 2.362 123.029 120.570 0.160 0.000 2.582 23 I HA 0.500 4.669 4.170 -0.002 0.000 0.292 23 I C -0.799 175.510 176.117 0.319 0.000 1.066 23 I CA -0.629 60.821 61.300 0.250 0.000 1.053 23 I CB 2.321 40.471 38.000 0.250 0.000 1.241 23 I HN 0.493 nan 8.210 nan 0.000 0.421 24 I N 6.568 127.307 120.570 0.280 0.000 2.656 24 I HA 0.635 4.804 4.170 -0.002 0.000 0.292 24 I C -1.725 174.481 176.117 0.148 0.000 1.144 24 I CA -0.493 60.853 61.300 0.076 0.000 1.038 24 I CB 1.560 39.561 38.000 0.001 0.000 1.244 24 I HN 0.588 nan 8.210 nan 0.000 0.420 25 F N 5.117 125.115 119.950 0.080 0.000 2.654 25 F HA 0.767 5.293 4.527 -0.002 0.000 0.308 25 F C -3.002 172.834 175.800 0.060 0.000 1.108 25 F CA -2.839 55.214 58.000 0.088 0.000 0.957 25 F CB 0.373 39.478 39.000 0.176 0.000 1.309 25 F HN 0.122 nan 8.300 nan 0.000 0.446 26 P HA 0.081 nan 4.420 nan 0.000 0.265 26 P C -0.311 177.115 177.300 0.211 0.000 1.193 26 P CA 0.088 63.272 63.100 0.141 0.000 0.765 26 P CB 0.734 32.496 31.700 0.104 0.000 0.823 27 S N 4.207 119.931 115.700 0.041 0.000 4.175 27 S HA 0.151 4.620 4.470 -0.002 0.000 0.193 27 S C 0.224 174.861 174.600 0.063 0.000 1.373 27 S CA -0.081 58.149 58.200 0.051 0.000 0.908 27 S CB -0.960 62.185 63.200 -0.091 0.000 1.547 27 S HN 0.291 nan 8.310 nan 0.000 0.440 28 R N 2.085 122.704 120.500 0.200 0.000 2.604 28 R HA 0.566 4.905 4.340 -0.002 0.000 0.281 28 R C -1.112 175.389 176.300 0.334 0.000 1.020 28 R CA -0.829 55.350 56.100 0.132 0.000 0.899 28 R CB 1.927 32.269 30.300 0.070 0.000 1.205 28 R HN 0.558 nan 8.270 nan 0.000 0.450 29 W N 0.272 121.617 121.300 0.075 0.000 3.118 29 W HA 0.824 5.483 4.660 -0.002 0.000 0.328 29 W C -2.017 174.552 176.519 0.082 0.000 1.239 29 W CA -1.223 56.198 57.345 0.127 0.000 1.176 29 W CB 1.524 31.031 29.460 0.077 0.000 1.433 29 W HN 0.690 nan 8.180 nan 0.000 0.562 30 A N 1.714 124.775 122.820 0.403 0.000 2.488 30 A HA 0.598 4.917 4.320 -0.002 0.000 0.298 30 A C -1.244 176.557 177.584 0.361 0.000 1.044 30 A CA -0.693 51.457 52.037 0.188 0.000 0.693 30 A CB 1.570 20.623 19.000 0.090 0.000 1.272 30 A HN 0.511 nan 8.150 nan 0.000 0.402 31 V N 1.514 121.600 119.914 0.287 0.000 2.740 31 V HA 0.471 4.590 4.120 -0.002 0.000 0.303 31 V C 0.888 177.069 176.094 0.146 0.000 1.054 31 V CA 0.637 63.107 62.300 0.284 0.000 1.106 31 V CB 1.440 33.398 31.823 0.224 0.000 0.957 31 V HN 0.983 nan 8.190 nan 0.000 0.486 32 T N 2.970 117.584 114.554 0.100 0.000 2.861 32 T HA 0.377 4.726 4.350 -0.002 0.000 0.287 32 T C 0.299 174.976 174.700 -0.038 0.000 1.003 32 T CA -0.600 61.506 62.100 0.010 0.000 0.977 32 T CB 1.439 70.289 68.868 -0.031 0.000 0.996 32 T HN 0.802 nan 8.240 nan 0.000 0.448 33 E N 2.035 122.207 120.200 -0.048 0.000 2.444 33 E HA 0.112 4.461 4.350 -0.002 0.000 0.191 33 E C 0.495 177.030 176.600 -0.109 0.000 1.041 33 E CA -0.190 56.168 56.400 -0.070 0.000 0.883 33 E CB 0.522 30.198 29.700 -0.040 0.000 1.024 33 E HN 0.590 nan 8.360 nan 0.000 0.470 34 T N 0.940 115.413 114.554 -0.136 0.000 2.932 34 T HA -0.058 4.290 4.350 -0.002 0.000 0.312 34 T C 1.134 175.692 174.700 -0.237 0.000 1.071 34 T CA 0.188 62.191 62.100 -0.163 0.000 1.128 34 T CB 0.743 69.512 68.868 -0.165 0.000 0.984 34 T HN 0.229 nan 8.240 nan 0.000 0.549 35 E N 2.239 122.322 120.200 -0.195 0.000 2.299 35 E HA 0.084 4.433 4.350 -0.002 0.000 0.193 35 E C 1.127 177.546 176.600 -0.301 0.000 0.998 35 E CA -0.129 56.137 56.400 -0.223 0.000 0.851 35 E CB 0.004 29.636 29.700 -0.114 0.000 0.795 35 E HN 0.411 nan 8.360 nan 0.000 0.492 36 S N 0.030 115.585 115.700 -0.242 0.000 2.572 36 S HA 0.034 4.503 4.470 -0.002 0.000 0.267 36 S C -0.679 173.675 174.600 -0.409 0.000 1.361 36 S CA -0.161 57.914 58.200 -0.208 0.000 1.009 36 S CB 0.319 63.443 63.200 -0.127 0.000 0.888 36 S HN 0.286 nan 8.310 nan 0.000 0.553 43 I N 4.235 124.571 120.570 -0.389 0.000 2.371 43 I HA 0.351 4.520 4.170 -0.002 0.000 0.282 43 I C -2.461 173.480 176.117 -0.295 0.000 1.031 43 I CA -2.040 58.917 61.300 -0.572 0.000 1.180 43 I CB 1.787 39.396 38.000 -0.651 0.000 1.336 43 I HN 0.240 nan 8.210 nan 0.000 0.467 44 P HA 0.220 nan 4.420 nan 0.000 0.275 44 P C -0.661 176.517 177.300 -0.203 0.000 1.227 44 P CA -0.198 62.812 63.100 -0.150 0.000 0.781 44 P CB 1.637 33.295 31.700 -0.071 0.000 0.906 45 V N 3.905 123.721 119.914 -0.163 0.000 2.417 45 V HA 0.393 4.511 4.120 -0.002 0.000 0.291 45 V C 0.429 176.384 176.094 -0.233 0.000 1.024 45 V CA -0.554 61.623 62.300 -0.205 0.000 0.861 45 V CB 1.331 33.044 31.823 -0.183 0.000 0.985 45 V HN 0.407 nan 8.190 nan 0.000 0.436 46 L N 3.009 123.900 121.223 -0.554 0.000 2.303 46 L HA 0.826 5.164 4.340 -0.002 0.000 0.266 46 L C -0.119 176.426 176.870 -0.541 0.000 1.011 46 L CA -0.452 53.979 54.840 -0.682 0.000 0.818 46 L CB 2.252 43.677 42.059 -1.056 0.000 1.326 46 L HN 0.663 nan 8.230 nan 0.000 0.435 47 S N -1.310 114.306 115.700 -0.140 0.000 2.541 47 S HA 0.423 4.891 4.470 -0.002 0.000 0.271 47 S C 0.131 174.805 174.600 0.122 0.000 1.133 47 S CA -0.124 58.141 58.200 0.108 0.000 0.876 47 S CB 1.734 65.123 63.200 0.316 0.000 1.105 47 S HN 0.764 nan 8.310 nan 0.000 0.470 48 T N -0.525 114.145 114.554 0.193 0.000 3.054 48 T HA 0.237 4.586 4.350 -0.002 0.000 0.255 48 T C 0.021 174.829 174.700 0.178 0.000 1.035 48 T CA 0.349 62.553 62.100 0.175 0.000 0.941 48 T CB -0.336 68.656 68.868 0.207 0.000 1.026 48 T HN 0.606 nan 8.240 nan 0.000 0.533 49 D N 0.213 120.711 120.400 0.163 0.000 2.819 49 D HA 0.340 4.979 4.640 -0.002 0.000 0.326 49 D C 1.187 177.565 176.300 0.129 0.000 1.408 49 D CA -0.475 53.606 54.000 0.135 0.000 0.811 49 D CB -0.332 40.541 40.800 0.123 0.000 1.148 49 D HN 0.317 nan 8.370 nan 0.000 0.457 50 G N -0.045 108.837 108.800 0.138 0.000 2.249 50 G HA2 0.003 3.961 3.960 -0.002 0.000 0.273 50 G HA3 0.003 3.961 3.960 -0.002 0.000 0.273 50 G C 1.190 176.232 174.900 0.237 0.000 1.036 50 G CA 0.496 45.681 45.100 0.142 0.000 0.824 50 G HN 1.492 nan 8.290 nan 0.000 0.504 51 G N -2.954 106.040 108.800 0.323 0.000 2.194 51 G HA2 0.087 4.046 3.960 -0.002 0.000 0.236 51 G HA3 0.087 4.046 3.960 -0.002 0.000 0.236 51 G C 1.310 176.270 174.900 0.100 0.000 0.987 51 G CA 1.498 46.764 45.100 0.277 0.000 0.635 51 G HN 2.033 nan 8.290 nan 0.000 0.520 52 Q N -0.901 118.961 119.800 0.104 0.000 2.096 52 Q HA 0.313 4.652 4.340 -0.002 0.000 0.204 52 Q C 1.506 177.540 176.000 0.057 0.000 0.982 52 Q CA 2.300 58.144 55.803 0.068 0.000 0.850 52 Q CB -0.229 28.552 28.738 0.072 0.000 0.901 52 Q HN 0.994 nan 8.270 nan 0.000 0.422 53 T N 0.542 115.145 114.554 0.082 0.000 2.881 53 T HA 0.561 4.910 4.350 -0.002 0.000 0.290 53 T C -1.078 173.686 174.700 0.107 0.000 1.000 53 T CA -0.615 61.543 62.100 0.096 0.000 0.978 53 T CB 1.528 70.472 68.868 0.128 0.000 0.997 53 T HN 0.432 nan 8.240 nan 0.000 0.443 54 K N 2.305 122.745 120.400 0.065 0.000 2.385 54 K HA 0.812 5.130 4.320 -0.002 0.000 0.248 54 K C -1.212 175.484 176.600 0.161 0.000 0.955 54 K CA -0.964 55.321 56.287 -0.004 0.000 0.816 54 K CB 2.203 34.538 32.500 -0.276 0.000 1.250 54 K HN 0.618 nan 8.250 nan 0.000 0.434 55 F N -0.988 118.963 119.950 0.002 0.000 2.645 55 F HA 0.662 5.188 4.527 -0.002 0.000 0.310 55 F C -1.203 174.659 175.800 0.103 0.000 1.102 55 F CA -1.265 56.794 58.000 0.098 0.000 0.952 55 F CB 0.923 40.012 39.000 0.148 0.000 1.326 55 F HN 0.261 nan 8.300 nan 0.000 0.456 56 I N 2.257 123.015 120.570 0.315 0.000 2.562 56 I HA 0.529 4.698 4.170 -0.002 0.000 0.301 56 I C -1.097 175.276 176.117 0.427 0.000 1.003 56 I CA -1.160 60.251 61.300 0.185 0.000 1.127 56 I CB 2.136 40.167 38.000 0.052 0.000 1.304 56 I HN 0.833 nan 8.210 nan 0.000 0.446 57 Y N 2.759 123.203 120.300 0.241 0.000 2.638 57 Y HA 0.895 5.444 4.550 -0.002 0.000 0.339 57 Y C 0.335 176.319 175.900 0.139 0.000 1.084 57 Y CA -0.498 57.755 58.100 0.254 0.000 1.068 57 Y CB 0.711 39.314 38.460 0.237 0.000 1.294 57 Y HN 0.835 nan 8.280 nan 0.000 0.480 58 G N 1.597 110.585 108.800 0.312 0.000 2.512 58 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.254 58 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.254 58 G C 0.603 175.518 174.900 0.025 0.000 1.199 58 G CA 0.410 45.639 45.100 0.215 0.000 0.941 58 G HN 1.331 nan 8.290 nan 0.000 0.569 59 K N -0.507 119.803 120.400 -0.150 0.000 2.283 59 K HA 0.019 4.337 4.320 -0.002 0.000 0.202 59 K C 1.978 178.368 176.600 -0.350 0.000 1.048 59 K CA 2.234 58.359 56.287 -0.270 0.000 0.948 59 K CB -0.153 32.128 32.500 -0.365 0.000 0.742 59 K HN 0.537 nan 8.250 nan 0.000 0.458 60 Y N 1.701 121.970 120.300 -0.051 0.000 2.519 60 Y HA 0.224 4.773 4.550 -0.002 0.000 0.287 60 Y C 1.194 177.075 175.900 -0.030 0.000 1.128 60 Y CA -0.256 57.807 58.100 -0.062 0.000 1.282 60 Y CB -0.244 38.140 38.460 -0.128 0.000 1.027 60 Y HN 0.082 nan 8.280 nan 0.000 0.551 61 A N 0.778 123.665 122.820 0.111 0.000 2.444 61 A HA 0.589 4.908 4.320 -0.002 0.000 0.273 61 A C 0.575 178.196 177.584 0.061 0.000 1.136 61 A CA 0.839 52.941 52.037 0.109 0.000 0.799 61 A CB -0.915 18.172 19.000 0.146 0.000 1.081 61 A HN 0.397 nan 8.150 nan 0.000 0.509 62 S N 0.983 116.715 115.700 0.052 0.000 2.556 62 S HA 0.912 5.381 4.470 -0.002 0.000 0.271 62 S C 0.358 174.969 174.600 0.019 0.000 1.135 62 S CA 0.186 58.407 58.200 0.036 0.000 0.858 62 S CB 1.031 64.263 63.200 0.053 0.000 1.114 62 S HN 2.586 nan 8.310 nan 0.000 0.468 63 G N -0.045 108.761 108.800 0.011 0.000 2.466 63 G HA2 0.413 4.372 3.960 -0.002 0.000 0.218 63 G HA3 0.413 4.372 3.960 -0.002 0.000 0.218 63 G C -0.002 174.891 174.900 -0.012 0.000 1.237 63 G CA 0.469 45.571 45.100 0.003 0.000 0.954 63 G HN 2.117 nan 8.290 nan 0.000 0.580 64 N N -0.453 118.237 118.700 -0.017 0.000 2.447 64 N HA 0.614 5.353 4.740 -0.002 0.000 0.271 64 N C 0.772 176.251 175.510 -0.051 0.000 1.226 64 N CA 0.652 53.683 53.050 -0.031 0.000 0.980 64 N CB 0.042 38.514 38.487 -0.024 0.000 1.206 64 N HN 1.844 nan 8.380 nan 0.000 0.558 65 N N -1.869 116.787 118.700 -0.074 0.000 2.741 65 N HA -0.133 4.606 4.740 -0.002 0.000 0.250 65 N C -0.816 174.589 175.510 -0.174 0.000 1.115 65 N CA 0.564 53.547 53.050 -0.110 0.000 0.724 65 N CB -1.419 37.022 38.487 -0.076 0.000 1.090 65 N HN 0.735 nan 8.380 nan 0.000 0.558 66 I N 0.707 121.178 120.570 -0.165 0.000 2.648 66 I HA 0.222 4.391 4.170 -0.002 0.000 0.284 66 I C 1.395 177.295 176.117 -0.363 0.000 1.153 66 I CA 0.202 61.367 61.300 -0.226 0.000 1.426 66 I CB 0.330 38.245 38.000 -0.142 0.000 1.381 66 I HN 0.315 nan 8.210 nan 0.000 0.571 67 R N 6.155 126.270 120.500 -0.641 0.000 2.532 67 R HA 0.807 5.146 4.340 -0.002 0.000 0.295 67 R C -0.869 175.098 176.300 -0.554 0.000 0.968 67 R CA -0.525 55.110 56.100 -0.776 0.000 0.916 67 R CB 1.501 30.856 30.300 -1.575 0.000 1.124 67 R HN 0.658 nan 8.270 nan 0.000 0.463 68 V N -0.900 118.833 119.914 -0.302 0.000 3.078 68 V HA 0.877 4.996 4.120 -0.002 0.000 0.311 68 V C -3.001 173.053 176.094 -0.067 0.000 1.138 68 V CA -2.929 59.259 62.300 -0.186 0.000 1.007 68 V CB 2.302 33.970 31.823 -0.258 0.000 1.045 68 V HN 0.732 nan 8.190 nan 0.000 0.432 69 P HA 0.272 nan 4.420 nan 0.000 0.272 69 P C 0.282 177.686 177.300 0.174 0.000 1.230 69 P CA -0.208 62.939 63.100 0.077 0.000 0.788 69 P CB 0.472 32.215 31.700 0.072 0.000 0.949 70 Q N 0.279 120.165 119.800 0.143 0.000 2.311 70 Q HA 0.130 4.469 4.340 -0.002 0.000 0.203 70 Q C 1.005 177.090 176.000 0.142 0.000 0.954 70 Q CA 1.068 56.949 55.803 0.130 0.000 0.885 70 Q CB 0.006 28.785 28.738 0.068 0.000 0.963 70 Q HN 0.717 nan 8.270 nan 0.000 0.471 71 G N -0.324 108.584 108.800 0.179 0.000 2.428 71 G HA2 0.177 4.136 3.960 -0.002 0.000 0.304 71 G HA3 0.177 4.136 3.960 -0.002 0.000 0.304 71 G C -1.718 173.279 174.900 0.162 0.000 1.303 71 G CA -0.844 44.346 45.100 0.151 0.000 0.825 71 G HN -0.133 nan 8.290 nan 0.000 0.484 72 D N -0.107 120.369 120.400 0.126 0.000 2.399 72 D HA 0.430 5.069 4.640 -0.002 0.000 0.241 72 D C 1.378 177.722 176.300 0.074 0.000 1.133 72 D CA 1.457 55.518 54.000 0.103 0.000 0.890 72 D CB 1.004 41.858 40.800 0.090 0.000 1.201 72 D HN 1.533 nan 8.370 nan 0.000 0.432 73 G N 1.993 110.831 108.800 0.062 0.000 2.283 73 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.280 73 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.280 73 G C 0.247 175.157 174.900 0.016 0.000 1.029 73 G CA -0.097 45.023 45.100 0.034 0.000 0.840 73 G HN 0.363 nan 8.290 nan 0.000 0.505 74 R N 0.083 120.601 120.500 0.030 0.000 4.231 74 R HA 0.338 4.677 4.340 -0.002 0.000 0.250 74 R C 1.748 178.060 176.300 0.021 0.000 1.600 74 R CA -0.526 55.588 56.100 0.025 0.000 1.523 74 R CB -0.299 30.028 30.300 0.045 0.000 1.422 74 R HN 0.477 nan 8.270 nan 0.000 0.759 75 L N -0.076 121.146 121.223 -0.001 0.000 2.291 75 L HA -0.034 4.305 4.340 -0.002 0.000 0.214 75 L C 1.924 178.800 176.870 0.010 0.000 1.120 75 L CA 1.076 55.918 54.840 0.004 0.000 0.799 75 L CB -0.188 41.857 42.059 -0.023 0.000 0.925 75 L HN 0.311 nan 8.230 nan 0.000 0.446 76 A N -0.372 122.441 122.820 -0.011 0.000 2.218 76 A HA 0.053 4.372 4.320 -0.002 0.000 0.209 76 A C 1.320 178.899 177.584 -0.008 0.000 1.168 76 A CA 0.255 52.277 52.037 -0.024 0.000 0.804 76 A CB -0.248 18.727 19.000 -0.043 0.000 0.834 76 A HN 0.407 nan 8.150 nan 0.000 0.482 77 S N -1.074 114.641 115.700 0.023 0.000 2.592 77 S HA 0.493 4.962 4.470 -0.002 0.000 0.271 77 S C 1.231 175.876 174.600 0.074 0.000 1.326 77 S CA 0.220 58.447 58.200 0.044 0.000 1.024 77 S CB 1.336 64.572 63.200 0.059 0.000 0.921 77 S HN 0.569 nan 8.310 nan 0.000 0.527 78 K N 1.493 121.943 120.400 0.083 0.000 2.103 78 K HA -0.110 4.209 4.320 -0.002 0.000 0.207 78 K C 1.752 178.487 176.600 0.226 0.000 1.048 78 K CA 2.116 58.480 56.287 0.128 0.000 0.930 78 K CB -1.419 31.155 32.500 0.123 0.000 0.716 78 K HN 0.852 nan 8.250 nan 0.000 0.444 79 E N -0.107 120.235 120.200 0.237 0.000 2.150 79 E HA 0.076 4.424 4.350 -0.002 0.000 0.193 79 E C 2.272 179.079 176.600 0.345 0.000 0.985 79 E CA 1.129 57.749 56.400 0.367 0.000 0.814 79 E CB -0.121 29.702 29.700 0.204 0.000 0.752 79 E HN 0.605 nan 8.360 nan 0.000 0.466 80 A N 0.099 123.025 122.820 0.177 0.000 1.970 80 A HA -0.077 4.242 4.320 -0.002 0.000 0.216 80 A C 1.889 179.487 177.584 0.023 0.000 1.170 80 A CA 0.514 52.611 52.037 0.101 0.000 0.645 80 A CB -0.548 18.501 19.000 0.082 0.000 0.816 80 A HN 0.284 nan 8.150 nan 0.000 0.447 81 F N 1.572 121.436 119.950 -0.142 0.000 2.069 81 F HA -0.062 4.464 4.527 -0.002 0.000 0.298 81 F C -0.781 174.788 175.800 -0.386 0.000 1.113 81 F CA 1.677 59.548 58.000 -0.216 0.000 1.214 81 F CB -1.294 37.597 39.000 -0.182 0.000 0.978 81 F HN 0.156 nan 8.300 nan 0.000 0.474 82 P HA -0.158 nan 4.420 nan 0.000 0.218 82 P C 2.018 178.836 177.300 -0.803 0.000 1.148 82 P CA 1.601 63.837 63.100 -1.439 0.000 0.822 82 P CB -0.129 29.929 31.700 -2.736 0.000 0.784 83 L N -1.732 119.213 121.223 -0.463 0.000 2.109 83 L HA -0.101 4.238 4.340 -0.002 0.000 0.207 83 L C 2.336 179.162 176.870 -0.075 0.000 1.086 83 L CA 1.105 55.888 54.840 -0.095 0.000 0.760 83 L CB -0.728 41.372 42.059 0.068 0.000 0.910 83 L HN -0.071 nan 8.230 nan 0.000 0.437 84 I N 0.164 120.632 120.570 -0.170 0.000 2.226 84 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 84 I C 2.828 178.805 176.117 -0.234 0.000 1.100 84 I CA 1.221 62.432 61.300 -0.148 0.000 1.374 84 I CB -0.433 37.519 38.000 -0.081 0.000 1.057 84 I HN 0.182 nan 8.210 nan 0.000 0.413 85 A N 0.690 123.268 122.820 -0.405 0.000 1.902 85 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 85 A C 2.538 180.016 177.584 -0.176 0.000 1.181 85 A CA 1.929 53.776 52.037 -0.316 0.000 0.623 85 A CB -0.918 17.856 19.000 -0.376 0.000 0.818 85 A HN 0.428 nan 8.150 nan 0.000 0.443 86 A N -0.173 122.495 122.820 -0.254 0.000 1.902 86 A HA 0.165 4.484 4.320 -0.002 0.000 0.217 86 A C 2.511 179.990 177.584 -0.175 0.000 1.181 86 A CA 2.085 53.820 52.037 -0.505 0.000 0.623 86 A CB -1.043 17.221 19.000 -1.227 0.000 0.818 86 A HN 1.076 nan 8.150 nan 0.000 0.443 87 A N 0.024 122.887 122.820 0.071 0.000 1.883 87 A HA -0.115 4.203 4.320 -0.002 0.000 0.217 87 A C 2.178 179.774 177.584 0.020 0.000 1.186 87 A CA 1.663 53.813 52.037 0.188 0.000 0.624 87 A CB -0.694 18.369 19.000 0.104 0.000 0.822 87 A HN 0.496 nan 8.150 nan 0.000 0.444 88 L N -2.086 119.040 121.223 -0.161 0.000 2.056 88 L HA -0.197 4.141 4.340 -0.002 0.000 0.207 88 L C 2.667 179.427 176.870 -0.183 0.000 1.078 88 L CA 1.392 55.977 54.840 -0.426 0.000 0.749 88 L CB -0.652 40.759 42.059 -1.080 0.000 0.901 88 L HN 0.743 nan 8.230 nan 0.000 0.433 89 W N 1.767 122.973 121.300 -0.157 0.000 2.333 89 W HA -0.209 4.450 4.660 -0.002 0.000 0.316 89 W C 2.329 178.870 176.519 0.037 0.000 1.215 89 W CA 1.681 59.035 57.345 0.014 0.000 1.278 89 W CB -0.034 29.403 29.460 -0.037 0.000 1.154 89 W HN 0.218 nan 8.180 nan 0.000 0.486 90 E N 0.155 120.479 120.200 0.208 0.000 2.204 90 E HA -0.183 4.166 4.350 -0.002 0.000 0.195 90 E C 2.222 178.871 176.600 0.082 0.000 0.990 90 E CA 1.687 58.192 56.400 0.175 0.000 0.821 90 E CB -0.641 29.211 29.700 0.253 0.000 0.750 90 E HN 0.341 nan 8.360 nan 0.000 0.477 91 S N -0.224 115.506 115.700 0.049 0.000 2.419 91 S HA -0.103 4.365 4.470 -0.002 0.000 0.235 91 S C 1.855 176.451 174.600 -0.007 0.000 1.019 91 S CA 1.455 59.671 58.200 0.027 0.000 0.982 91 S CB -0.387 62.817 63.200 0.007 0.000 0.789 91 S HN 0.363 nan 8.310 nan 0.000 0.490 92 G N 0.890 109.650 108.800 -0.067 0.000 2.189 92 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.267 92 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.267 92 G C 0.122 174.981 174.900 -0.067 0.000 0.975 92 G CA 0.350 45.377 45.100 -0.122 0.000 0.644 92 G HN 0.658 nan 8.290 nan 0.000 0.537 93 I N 1.473 122.056 120.570 0.022 0.000 2.683 93 I HA 0.498 4.667 4.170 -0.002 0.000 0.286 93 I C 0.975 177.137 176.117 0.074 0.000 1.175 93 I CA 1.261 62.605 61.300 0.073 0.000 1.429 93 I CB 0.102 38.189 38.000 0.146 0.000 1.371 93 I HN 0.569 nan 8.210 nan 0.000 0.569 94 H N 2.667 121.719 119.070 -0.029 0.000 3.037 94 H HA 0.883 5.438 4.556 -0.002 0.000 0.355 94 H C -0.793 174.463 175.328 -0.119 0.000 1.263 94 H CA -0.408 55.561 56.048 -0.131 0.000 1.129 94 H CB 1.059 30.730 29.762 -0.151 0.000 1.861 94 H HN 0.793 nan 8.280 nan 0.000 0.546 100 V N 2.427 122.267 119.914 -0.123 0.000 2.529 100 V HA 0.209 4.327 4.120 -0.002 0.000 0.292 100 V C 0.342 176.469 176.094 0.055 0.000 1.028 100 V CA -0.230 62.058 62.300 -0.020 0.000 1.074 100 V CB 1.125 32.964 31.823 0.027 0.000 0.958 100 V HN 0.747 nan 8.190 nan 0.000 0.481 101 D N 5.284 125.711 120.400 0.046 0.000 2.317 101 D HA 0.442 5.081 4.640 -0.002 0.000 0.252 101 D C -0.206 176.139 176.300 0.075 0.000 1.174 101 D CA 0.179 54.214 54.000 0.058 0.000 0.866 101 D CB 1.096 41.917 40.800 0.035 0.000 1.127 101 D HN 0.340 nan 8.370 nan 0.000 0.467 102 L N 1.875 123.152 121.223 0.089 0.000 2.342 102 L HA 0.502 4.841 4.340 -0.002 0.000 0.271 102 L C -0.426 176.477 176.870 0.056 0.000 1.008 102 L CA -1.147 53.743 54.840 0.082 0.000 0.818 102 L CB 2.144 44.264 42.059 0.101 0.000 1.296 102 L HN -0.012 nan 8.230 nan 0.000 0.427 103 V N 3.966 123.907 119.914 0.045 0.000 2.417 103 V HA 0.427 4.546 4.120 -0.002 0.000 0.291 103 V C 0.002 176.116 176.094 0.032 0.000 1.024 103 V CA -0.372 61.948 62.300 0.035 0.000 0.861 103 V CB 1.861 33.703 31.823 0.032 0.000 0.985 103 V HN 0.474 nan 8.190 nan 0.000 0.436 104 I N 3.936 124.520 120.570 0.023 0.000 2.336 104 I HA 0.541 4.709 4.170 -0.002 0.000 0.292 104 I C 0.860 176.987 176.117 0.016 0.000 0.991 104 I CA -0.162 61.149 61.300 0.018 0.000 1.227 104 I CB 1.634 39.637 38.000 0.004 0.000 1.366 104 I HN 0.709 nan 8.210 nan 0.000 0.466 105 G N 3.832 112.655 108.800 0.038 0.000 2.319 105 G HA2 0.531 4.490 3.960 -0.002 0.000 0.308 105 G HA3 0.531 4.490 3.960 -0.002 0.000 0.308 105 G C -0.634 174.285 174.900 0.031 0.000 1.117 105 G CA -0.105 45.024 45.100 0.049 0.000 0.903 105 G HN 0.550 nan 8.290 nan 0.000 0.436 106 S N 0.579 116.190 115.700 -0.149 0.000 2.903 106 S HA 0.954 5.423 4.470 -0.002 0.000 0.314 106 S C -0.038 173.920 174.600 -1.069 0.000 1.177 106 S CA 0.092 58.048 58.200 -0.406 0.000 0.859 106 S CB 1.605 64.691 63.200 -0.190 0.000 1.265 106 S HN 1.477 nan 8.310 nan 0.000 0.584 107 G N -0.439 107.733 108.800 -1.047 0.000 2.559 107 G HA2 0.594 4.553 3.960 -0.002 0.000 0.291 107 G HA3 0.594 4.553 3.960 -0.002 0.000 0.291 107 G C -1.323 173.452 174.900 -0.208 0.000 1.424 107 G CA 0.052 44.665 45.100 -0.811 0.000 0.786 107 G HN 0.811 nan 8.290 nan 0.000 0.485 108 T N -0.243 114.337 114.554 0.042 0.000 2.886 108 T HA 0.652 5.000 4.350 -0.002 0.000 0.330 108 T C -3.029 171.789 174.700 0.197 0.000 1.488 108 T CA -0.685 61.473 62.100 0.097 0.000 1.054 108 T CB 2.004 70.877 68.868 0.010 0.000 1.348 108 T HN 0.327 nan 8.240 nan 0.000 0.489 109 P HA 0.088 nan 4.420 nan 0.000 0.265 109 P C 0.756 178.145 177.300 0.147 0.000 1.187 109 P CA -0.226 62.939 63.100 0.108 0.000 0.766 109 P CB 0.396 32.136 31.700 0.066 0.000 0.820 110 L N 4.379 125.644 121.223 0.071 0.000 2.083 110 L HA -0.071 4.267 4.340 -0.002 0.000 0.209 110 L C 2.245 179.171 176.870 0.094 0.000 1.083 110 L CA 2.486 57.352 54.840 0.042 0.000 0.752 110 L CB -1.550 40.470 42.059 -0.065 0.000 0.899 110 L HN 0.525 nan 8.230 nan 0.000 0.433 111 G N -1.723 107.116 108.800 0.066 0.000 2.475 111 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.220 111 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.220 111 G C 1.111 176.056 174.900 0.075 0.000 1.125 111 G CA 1.289 46.426 45.100 0.062 0.000 0.755 111 G HN 0.526 nan 8.290 nan 0.000 0.565 112 T N -3.246 111.363 114.554 0.090 0.000 3.331 112 T HA 0.331 4.679 4.350 -0.002 0.000 0.282 112 T C 1.232 175.985 174.700 0.090 0.000 1.010 112 T CA -0.518 61.625 62.100 0.072 0.000 0.928 112 T CB -0.075 68.815 68.868 0.037 0.000 1.154 112 T HN 0.058 nan 8.240 nan 0.000 0.516 113 F N 3.229 123.172 119.950 -0.012 0.000 2.046 113 F HA -0.124 4.402 4.527 -0.001 0.000 0.297 113 F C 1.692 177.480 175.800 -0.020 0.000 1.123 113 F CA 1.832 59.821 58.000 -0.019 0.000 1.199 113 F CB -0.187 38.803 39.000 -0.018 0.000 0.972 113 F HN 0.154 nan 8.300 nan 0.000 0.474 114 D N 0.494 120.926 120.400 0.053 0.000 2.117 114 D HA -0.196 4.443 4.640 -0.002 0.000 0.197 114 D C 2.545 178.772 176.300 -0.121 0.000 0.987 114 D CA 1.577 55.536 54.000 -0.069 0.000 0.829 114 D CB -0.622 40.203 40.800 0.043 0.000 0.961 114 D HN 0.342 nan 8.370 nan 0.000 0.460 115 L N 1.078 122.262 121.223 -0.066 0.000 1.989 115 L HA -0.184 4.155 4.340 -0.002 0.000 0.211 115 L C 2.510 179.320 176.870 -0.100 0.000 1.071 115 L CA 1.190 55.992 54.840 -0.064 0.000 0.749 115 L CB -0.286 41.755 42.059 -0.030 0.000 0.890 115 L HN -0.049 nan 8.230 nan 0.000 0.431 116 E N -0.409 119.718 120.200 -0.121 0.000 2.150 116 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 116 E C 2.325 178.800 176.600 -0.209 0.000 0.985 116 E CA 0.946 57.266 56.400 -0.134 0.000 0.814 116 E CB -0.222 29.414 29.700 -0.107 0.000 0.752 116 E HN 0.314 nan 8.360 nan 0.000 0.466 117 V N 1.797 121.503 119.914 -0.348 0.000 2.295 117 V HA -0.254 3.865 4.120 -0.002 0.000 0.246 117 V C 2.578 178.542 176.094 -0.217 0.000 1.049 117 V CA 1.956 64.027 62.300 -0.381 0.000 1.024 117 V CB -0.454 30.994 31.823 -0.625 0.000 0.648 117 V HN 0.230 nan 8.190 nan 0.000 0.447 118 K N 0.401 120.697 120.400 -0.173 0.000 2.032 118 K HA -0.219 4.099 4.320 -0.002 0.000 0.209 118 K C 2.193 178.739 176.600 -0.091 0.000 1.048 118 K CA 1.805 58.026 56.287 -0.109 0.000 0.927 118 K CB -0.406 32.045 32.500 -0.082 0.000 0.712 118 K HN 0.402 nan 8.250 nan 0.000 0.441 119 A N 0.976 123.742 122.820 -0.090 0.000 1.908 119 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 119 A C 2.335 179.874 177.584 -0.075 0.000 1.181 119 A CA 2.030 54.024 52.037 -0.073 0.000 0.627 119 A CB -0.844 18.119 19.000 -0.062 0.000 0.818 119 A HN 0.537 nan 8.150 nan 0.000 0.445 120 A N -0.395 122.371 122.820 -0.090 0.000 1.898 120 A HA -0.133 4.186 4.320 -0.002 0.000 0.216 120 A C 2.120 179.661 177.584 -0.072 0.000 1.181 120 A CA 1.789 53.777 52.037 -0.081 0.000 0.620 120 A CB -0.419 18.521 19.000 -0.101 0.000 0.819 120 A HN 0.529 nan 8.150 nan 0.000 0.442 121 K N -0.313 120.039 120.400 -0.080 0.000 2.057 121 K HA -0.161 4.158 4.320 -0.002 0.000 0.207 121 K C 1.980 178.548 176.600 -0.053 0.000 1.049 121 K CA 1.710 57.959 56.287 -0.063 0.000 0.931 121 K CB -0.178 32.282 32.500 -0.066 0.000 0.714 121 K HN 0.617 nan 8.250 nan 0.000 0.440 122 E N 0.149 120.314 120.200 -0.058 0.000 2.106 122 E HA -0.161 4.188 4.350 -0.002 0.000 0.192 122 E C 1.909 178.471 176.600 -0.064 0.000 0.984 122 E CA 1.015 57.383 56.400 -0.054 0.000 0.806 122 E CB -0.023 29.646 29.700 -0.053 0.000 0.750 122 E HN 0.330 nan 8.360 nan 0.000 0.458 123 A N 0.181 122.956 122.820 -0.075 0.000 1.970 123 A HA -0.016 4.303 4.320 -0.002 0.000 0.216 123 A C 1.926 179.449 177.584 -0.102 0.000 1.170 123 A CA 0.918 52.892 52.037 -0.104 0.000 0.645 123 A CB 0.051 18.987 19.000 -0.106 0.000 0.816 123 A HN 0.136 nan 8.150 nan 0.000 0.447 124 L N -1.999 119.189 121.223 -0.057 0.000 2.730 124 L HA 0.228 4.567 4.340 -0.002 0.000 0.236 124 L C 0.532 177.400 176.870 -0.004 0.000 1.061 124 L CA -0.166 54.662 54.840 -0.021 0.000 0.898 124 L CB 0.081 42.142 42.059 0.004 0.000 1.270 124 L HN 0.186 nan 8.230 nan 0.000 0.500 125 E N 1.362 121.553 120.200 -0.015 0.000 2.373 125 E HA 0.048 4.396 4.350 -0.002 0.000 0.267 125 E C -0.279 176.321 176.600 -0.001 0.000 1.032 125 E CA -0.011 56.386 56.400 -0.004 0.000 0.889 125 E CB 0.369 30.061 29.700 -0.013 0.000 0.984 125 E HN 0.194 nan 8.360 nan 0.000 0.425 126 N N 1.462 120.168 118.700 0.011 0.000 2.708 126 N HA -0.181 4.558 4.740 -0.002 0.000 0.249 126 N C -1.196 174.322 175.510 0.014 0.000 1.097 126 N CA 0.617 53.675 53.050 0.013 0.000 0.710 126 N CB -0.332 38.157 38.487 0.004 0.000 1.032 126 N HN 0.227 nan 8.380 nan 0.000 0.551 127 K N 0.434 120.849 120.400 0.024 0.000 2.207 127 K HA 0.507 4.825 4.320 -0.002 0.000 0.255 127 K C -0.207 176.433 176.600 0.066 0.000 0.941 127 K CA -0.728 55.577 56.287 0.031 0.000 0.825 127 K CB 1.956 34.467 32.500 0.018 0.000 1.119 127 K HN -0.110 nan 8.250 nan 0.000 0.430 128 V N 4.361 124.316 119.914 0.067 0.000 2.385 128 V HA 0.266 4.385 4.120 -0.002 0.000 0.269 128 V C 0.164 176.340 176.094 0.138 0.000 1.043 128 V CA -0.659 61.697 62.300 0.093 0.000 0.906 128 V CB 0.479 32.338 31.823 0.059 0.000 0.995 128 V HN 0.449 nan 8.190 nan 0.000 0.467 129 L N 5.012 126.361 121.223 0.210 0.000 2.282 129 L HA 0.538 4.876 4.340 -0.002 0.000 0.288 129 L C 0.123 177.157 176.870 0.274 0.000 1.033 129 L CA -0.163 54.848 54.840 0.286 0.000 0.807 129 L CB 1.516 43.789 42.059 0.357 0.000 1.209 129 L HN 0.526 nan 8.230 nan 0.000 0.423 130 T N 2.850 117.534 114.554 0.216 0.000 2.791 130 T HA 0.458 4.807 4.350 -0.002 0.000 0.288 130 T C -0.139 174.666 174.700 0.175 0.000 0.999 130 T CA -0.391 61.802 62.100 0.155 0.000 0.952 130 T CB 1.695 70.619 68.868 0.093 0.000 0.938 130 T HN 0.194 nan 8.240 nan 0.000 0.444 131 V N 3.929 123.978 119.914 0.225 0.000 2.417 131 V HA 0.484 4.603 4.120 -0.002 0.000 0.291 131 V C 0.398 176.557 176.094 0.108 0.000 1.024 131 V CA -0.768 61.651 62.300 0.197 0.000 0.861 131 V CB 1.691 33.747 31.823 0.388 0.000 0.985 131 V HN 0.891 nan 8.190 nan 0.000 0.436 132 T N 3.806 118.298 114.554 -0.103 0.000 2.829 132 T HA 0.747 5.096 4.350 -0.002 0.000 0.282 132 T C 0.469 174.795 174.700 -0.625 0.000 0.990 132 T CA -0.014 61.877 62.100 -0.348 0.000 1.028 132 T CB 1.742 70.323 68.868 -0.479 0.000 0.951 132 T HN 1.001 nan 8.240 nan 0.000 0.460 133 G N 2.205 110.569 108.800 -0.727 0.000 3.166 133 G HA2 0.672 4.630 3.960 -0.002 0.000 0.267 133 G HA3 0.672 4.630 3.960 -0.002 0.000 0.267 133 G C -3.070 171.649 174.900 -0.300 0.000 1.256 133 G CA -1.560 43.102 45.100 -0.730 0.000 0.859 133 G HN 0.407 nan 8.290 nan 0.000 0.590 134 P HA 0.326 nan 4.420 nan 0.000 0.263 134 P C 0.396 177.704 177.300 0.013 0.000 1.175 134 P CA 2.051 65.199 63.100 0.081 0.000 0.761 134 P CB 0.321 32.097 31.700 0.126 0.000 0.794 135 E N 1.754 121.965 120.200 0.018 0.000 3.070 135 E HA -0.207 4.142 4.350 -0.002 0.000 0.285 135 E C 1.179 177.672 176.600 -0.178 0.000 0.972 135 E CA 1.767 58.150 56.400 -0.029 0.000 0.915 135 E CB -2.619 27.082 29.700 0.002 0.000 1.466 135 E HN 1.069 nan 8.360 nan 0.000 0.432 136 G N -0.870 107.633 108.800 -0.495 0.000 2.187 136 G HA2 -0.345 3.613 3.960 -0.002 0.000 0.261 136 G HA3 -0.345 3.613 3.960 -0.002 0.000 0.261 136 G C 0.229 174.896 174.900 -0.388 0.000 1.000 136 G CA 1.419 46.098 45.100 -0.702 0.000 0.718 136 G HN 1.611 nan 8.290 nan 0.000 0.519 137 E N -0.227 119.860 120.200 -0.188 0.000 2.413 137 E HA 0.348 4.697 4.350 -0.002 0.000 0.263 137 E C -0.023 176.590 176.600 0.022 0.000 1.015 137 E CA -0.215 56.170 56.400 -0.025 0.000 0.916 137 E CB 0.594 30.368 29.700 0.124 0.000 0.947 137 E HN 0.143 nan 8.360 nan 0.000 0.440 138 V N 5.496 125.415 119.914 0.009 0.000 2.495 138 V HA 0.426 4.545 4.120 -0.002 0.000 0.298 138 V C -0.158 175.948 176.094 0.020 0.000 1.031 138 V CA -0.603 61.717 62.300 0.034 0.000 0.871 138 V CB 1.657 33.455 31.823 -0.041 0.000 0.988 138 V HN 0.676 nan 8.190 nan 0.000 0.432 139 R N 3.333 123.881 120.500 0.081 0.000 2.534 139 R HA 0.609 4.947 4.340 -0.002 0.000 0.301 139 R C -0.938 175.165 176.300 -0.329 0.000 0.961 139 R CA -0.657 55.331 56.100 -0.187 0.000 0.871 139 R CB 2.540 32.717 30.300 -0.205 0.000 1.170 139 R HN 0.689 nan 8.270 nan 0.000 0.446 140 Q N 2.588 122.045 119.800 -0.572 0.000 2.337 140 Q HA 0.477 4.816 4.340 -0.002 0.000 0.266 140 Q C -1.613 173.979 176.000 -0.680 0.000 1.023 140 Q CA -0.597 54.949 55.803 -0.430 0.000 0.829 140 Q CB 1.369 29.996 28.738 -0.184 0.000 1.306 140 Q HN 0.421 nan 8.270 nan 0.000 0.449 141 F N 2.066 122.041 119.950 0.041 0.000 2.539 141 F HA 0.349 4.875 4.527 -0.002 0.000 0.318 141 F C -0.104 175.720 175.800 0.040 0.000 1.135 141 F CA -1.042 56.980 58.000 0.037 0.000 0.915 141 F CB 1.486 40.514 39.000 0.046 0.000 1.176 141 F HN 0.413 nan 8.300 nan 0.000 0.440 142 N N 3.974 122.776 118.700 0.171 0.000 2.485 142 N HA 0.374 5.112 4.740 -0.002 0.000 0.243 142 N C -0.970 174.607 175.510 0.111 0.000 0.987 142 N CA -0.278 52.838 53.050 0.111 0.000 0.940 142 N CB 0.541 39.065 38.487 0.060 0.000 1.122 142 N HN 0.557 nan 8.380 nan 0.000 0.509 143 I N 3.265 123.897 120.570 0.103 0.000 2.308 143 I HA 0.058 4.226 4.170 -0.002 0.000 0.293 143 I C 1.468 177.615 176.117 0.050 0.000 1.078 143 I CA -0.167 61.180 61.300 0.078 0.000 1.292 143 I CB 0.687 38.729 38.000 0.070 0.000 1.423 143 I HN 0.636 nan 8.210 nan 0.000 0.493 144 T N 3.037 117.618 114.554 0.043 0.000 3.035 144 T HA 0.104 4.453 4.350 -0.002 0.000 0.259 144 T C 0.830 175.543 174.700 0.021 0.000 1.078 144 T CA 0.143 62.260 62.100 0.030 0.000 1.132 144 T CB 0.343 69.228 68.868 0.029 0.000 0.900 144 T HN 0.585 nan 8.240 nan 0.000 0.480 145 R N -0.562 119.950 120.500 0.021 0.000 2.604 145 R HA 0.570 4.909 4.340 -0.002 0.000 0.261 145 R C -2.554 173.751 176.300 0.008 0.000 1.080 145 R CA -0.872 55.235 56.100 0.012 0.000 0.917 145 R CB 1.499 31.808 30.300 0.014 0.000 1.252 145 R HN 0.202 nan 8.270 nan 0.000 0.456 146 L N 5.503 126.723 121.223 -0.005 0.000 2.319 146 L HA 0.563 4.902 4.340 -0.002 0.000 0.281 146 L C -1.314 175.544 176.870 -0.020 0.000 1.005 146 L CA -0.570 54.260 54.840 -0.017 0.000 0.828 146 L CB 1.541 43.580 42.059 -0.034 0.000 1.227 146 L HN 0.526 nan 8.230 nan 0.000 0.415 147 I N 6.004 126.567 120.570 -0.012 0.000 2.377 147 I HA 0.480 4.648 4.170 -0.002 0.000 0.293 147 I C -0.266 175.837 176.117 -0.023 0.000 0.987 147 I CA -0.440 60.861 61.300 0.002 0.000 1.185 147 I CB 1.678 39.694 38.000 0.028 0.000 1.341 147 I HN 0.575 nan 8.210 nan 0.000 0.455 148 M N 6.229 125.830 119.600 0.001 0.000 2.464 148 M HA 0.522 5.001 4.480 -0.002 0.000 0.308 148 M C -0.443 175.964 176.300 0.179 0.000 1.127 148 M CA -0.679 54.616 55.300 -0.008 0.000 0.913 148 M CB 2.595 35.143 32.600 -0.087 0.000 1.689 148 M HN 0.381 nan 8.290 nan 0.000 0.445 149 R N 1.549 122.119 120.500 0.117 0.000 2.795 149 R HA 0.658 4.997 4.340 -0.002 0.000 0.275 149 R C -2.679 173.717 176.300 0.160 0.000 0.981 149 R CA -2.162 54.036 56.100 0.164 0.000 0.917 149 R CB 1.506 31.924 30.300 0.197 0.000 1.202 149 R HN 0.284 nan 8.270 nan 0.000 0.469 150 P HA -0.010 nan 4.420 nan 0.000 0.265 150 P C -0.483 176.889 177.300 0.121 0.000 1.193 150 P CA -0.035 62.980 63.100 -0.142 0.000 0.765 150 P CB 0.500 31.962 31.700 -0.397 0.000 0.823 151 Q N 2.118 122.027 119.800 0.181 0.000 2.315 151 Q HA 0.186 4.525 4.340 -0.002 0.000 0.289 151 Q C 1.286 177.329 176.000 0.072 0.000 1.044 151 Q CA 1.426 57.356 55.803 0.212 0.000 0.920 151 Q CB -0.395 28.437 28.738 0.157 0.000 1.214 151 Q HN 0.787 nan 8.270 nan 0.000 0.392 152 G N 1.938 110.764 108.800 0.043 0.000 2.454 152 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.225 152 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.225 152 G C 0.685 175.580 174.900 -0.009 0.000 1.138 152 G CA 0.235 45.327 45.100 -0.014 0.000 0.667 152 G HN 0.568 nan 8.290 nan 0.000 0.512 153 V N 2.141 122.062 119.914 0.012 0.000 2.427 153 V HA 0.087 4.206 4.120 -0.002 0.000 0.248 153 V C 3.117 179.240 176.094 0.049 0.000 1.051 153 V CA 3.056 65.365 62.300 0.015 0.000 1.048 153 V CB -1.123 30.694 31.823 -0.010 0.000 0.666 153 V HN 0.852 nan 8.190 nan 0.000 0.456 154 G N -0.037 108.815 108.800 0.087 0.000 2.491 154 G HA2 -0.293 3.665 3.960 -0.002 0.000 0.218 154 G HA3 -0.293 3.665 3.960 -0.002 0.000 0.218 154 G C 1.789 176.647 174.900 -0.070 0.000 1.180 154 G CA 1.273 46.346 45.100 -0.045 0.000 0.774 154 G HN 0.611 nan 8.290 nan 0.000 0.562 155 A N 1.118 123.891 122.820 -0.079 0.000 1.877 155 A HA 0.240 4.559 4.320 -0.002 0.000 0.216 155 A C 2.852 180.478 177.584 0.069 0.000 1.186 155 A CA 2.474 54.514 52.037 0.005 0.000 0.620 155 A CB -0.899 18.093 19.000 -0.013 0.000 0.822 155 A HN 0.927 nan 8.150 nan 0.000 0.443 156 A N -0.380 122.459 122.820 0.030 0.000 1.933 156 A HA -0.043 4.276 4.320 -0.002 0.000 0.218 156 A C 2.164 179.766 177.584 0.030 0.000 1.175 156 A CA 1.540 53.591 52.037 0.024 0.000 0.628 156 A CB -0.581 18.422 19.000 0.006 0.000 0.814 156 A HN 0.484 nan 8.150 nan 0.000 0.444 157 L N -2.251 119.001 121.223 0.048 0.000 2.093 157 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 157 L C 2.573 179.487 176.870 0.073 0.000 1.085 157 L CA 1.561 56.433 54.840 0.053 0.000 0.755 157 L CB -0.649 41.451 42.059 0.068 0.000 0.904 157 L HN 0.579 nan 8.230 nan 0.000 0.435 158 Y N 0.964 121.254 120.300 -0.017 0.000 2.145 158 Y HA -0.236 4.315 4.550 0.001 0.000 0.286 158 Y C 2.294 178.189 175.900 -0.009 0.000 1.145 158 Y CA 1.490 59.581 58.100 -0.016 0.000 1.148 158 Y CB -0.313 38.129 38.460 -0.031 0.000 0.981 158 Y HN -0.018 nan 8.280 nan 0.000 0.507 159 L N -0.576 120.563 121.223 -0.140 0.000 2.083 159 L HA -0.201 4.138 4.340 -0.002 0.000 0.209 159 L C 2.421 179.190 176.870 -0.169 0.000 1.083 159 L CA 1.145 55.859 54.840 -0.210 0.000 0.752 159 L CB -0.734 41.293 42.059 -0.053 0.000 0.899 159 L HN 0.345 nan 8.230 nan 0.000 0.433 160 L N 0.210 121.375 121.223 -0.096 0.000 2.027 160 L HA -0.168 4.171 4.340 -0.002 0.000 0.206 160 L C 2.248 179.065 176.870 -0.088 0.000 1.074 160 L CA 1.785 56.585 54.840 -0.067 0.000 0.745 160 L CB -0.750 41.292 42.059 -0.027 0.000 0.898 160 L HN 0.203 nan 8.230 nan 0.000 0.433 161 N N -0.352 118.289 118.700 -0.099 0.000 2.205 161 N HA -0.176 4.562 4.740 -0.002 0.000 0.186 161 N C 1.707 177.131 175.510 -0.143 0.000 1.015 161 N CA 1.140 54.136 53.050 -0.091 0.000 0.862 161 N CB -0.278 38.183 38.487 -0.043 0.000 0.986 161 N HN 0.502 nan 8.380 nan 0.000 0.429 162 Q N -0.631 119.011 119.800 -0.264 0.000 2.432 162 Q HA 0.122 4.461 4.340 -0.002 0.000 0.205 162 Q C 0.943 176.852 176.000 -0.152 0.000 0.945 162 Q CA 0.615 56.262 55.803 -0.260 0.000 0.924 162 Q CB 0.151 28.619 28.738 -0.449 0.000 1.016 162 Q HN 0.486 nan 8.270 nan 0.000 0.503 163 G N 0.831 109.558 108.800 -0.121 0.000 2.141 163 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.242 163 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.242 163 G C 0.837 175.696 174.900 -0.068 0.000 0.982 163 G CA 0.443 45.498 45.100 -0.075 0.000 0.662 163 G HN 0.402 nan 8.290 nan 0.000 0.527 164 I N 0.577 121.094 120.570 -0.089 0.000 2.500 164 I HA 0.198 4.367 4.170 -0.002 0.000 0.252 164 I C 1.683 177.777 176.117 -0.039 0.000 1.142 164 I CA 1.278 62.540 61.300 -0.063 0.000 1.451 164 I CB -0.085 37.870 38.000 -0.076 0.000 1.093 164 I HN 0.534 nan 8.210 nan 0.000 0.430 165 I N -2.601 117.943 120.570 -0.042 0.000 3.067 165 I HA 0.843 5.012 4.170 -0.002 0.000 0.312 165 I C -0.315 175.789 176.117 -0.023 0.000 1.073 165 I CA -0.731 60.556 61.300 -0.022 0.000 1.016 165 I CB 1.580 39.573 38.000 -0.013 0.000 1.227 165 I HN -0.198 nan 8.210 nan 0.000 0.456 166 E N 2.089 122.282 120.200 -0.012 0.000 2.340 166 E HA 0.431 4.780 4.350 -0.002 0.000 0.273 166 E C -1.352 175.247 176.600 -0.002 0.000 0.891 166 E CA -0.895 55.499 56.400 -0.010 0.000 0.757 166 E CB 1.648 31.342 29.700 -0.010 0.000 1.231 166 E HN 0.729 nan 8.360 nan 0.000 0.439 167 Q N 0.973 120.773 119.800 -0.001 0.000 2.332 167 Q HA 0.402 4.741 4.340 -0.002 0.000 0.263 167 Q C -0.014 175.988 176.000 0.003 0.000 0.979 167 Q CA 0.178 55.984 55.803 0.005 0.000 0.885 167 Q CB 0.624 29.366 28.738 0.005 0.000 1.218 167 Q HN 0.715 nan 8.270 nan 0.000 0.405 168 Q N 0.464 120.267 119.800 0.006 0.000 2.829 168 Q HA 0.430 4.769 4.340 -0.002 0.000 0.296 168 Q C -3.010 172.988 176.000 -0.003 0.000 0.893 168 Q CA -2.015 53.787 55.803 -0.001 0.000 0.772 168 Q CB 0.803 29.538 28.738 -0.005 0.000 1.489 168 Q HN 0.277 nan 8.270 nan 0.000 0.420 169 P HA 0.366 nan 4.420 nan 0.000 0.268 169 P C 0.167 177.429 177.300 -0.063 0.000 1.204 169 P CA 1.383 64.462 63.100 -0.036 0.000 0.768 169 P CB 0.574 32.249 31.700 -0.042 0.000 0.842 170 G N 1.449 110.181 108.800 -0.113 0.000 2.423 170 G HA2 0.077 4.036 3.960 -0.002 0.000 0.684 170 G HA3 0.077 4.036 3.960 -0.002 0.000 0.684 170 G C -2.040 172.848 174.900 -0.019 0.000 1.309 170 G CA -0.934 44.060 45.100 -0.177 0.000 0.950 170 G HN 0.261 nan 8.290 nan 0.000 0.587 171 Y N -0.008 120.291 120.300 -0.003 0.000 2.409 171 Y HA 0.701 5.250 4.550 -0.002 0.000 0.339 171 Y C 1.066 176.961 175.900 -0.008 0.000 1.033 171 Y CA -0.791 57.306 58.100 -0.006 0.000 1.094 171 Y CB 2.020 40.478 38.460 -0.003 0.000 1.210 171 Y HN 0.992 nan 8.280 nan 0.000 0.456 172 G N 1.181 110.071 108.800 0.150 0.000 2.348 172 G HA2 0.537 4.496 3.960 -0.002 0.000 0.312 172 G HA3 0.537 4.496 3.960 -0.002 0.000 0.312 172 G C -1.548 173.367 174.900 0.025 0.000 1.126 172 G CA -0.562 44.577 45.100 0.065 0.000 0.865 172 G HN 0.402 nan 8.290 nan 0.000 0.474 173 V N 2.781 122.700 119.914 0.008 0.000 2.376 173 V HA 0.292 4.411 4.120 -0.002 0.000 0.287 173 V C -0.163 175.894 176.094 -0.063 0.000 1.015 173 V CA -0.696 61.578 62.300 -0.043 0.000 0.834 173 V CB 1.516 33.320 31.823 -0.032 0.000 1.001 173 V HN 0.528 nan 8.190 nan 0.000 0.428 174 V N 6.806 126.664 119.914 -0.093 0.000 2.383 174 V HA 0.471 4.589 4.120 -0.002 0.000 0.275 174 V C -0.058 175.953 176.094 -0.138 0.000 1.036 174 V CA -0.244 62.005 62.300 -0.084 0.000 0.889 174 V CB 1.464 33.247 31.823 -0.067 0.000 0.985 174 V HN 0.696 nan 8.190 nan 0.000 0.459 175 I N 4.267 124.758 120.570 -0.132 0.000 2.371 175 I HA 0.347 4.516 4.170 -0.002 0.000 0.282 175 I C -0.486 175.576 176.117 -0.091 0.000 1.031 175 I CA -0.206 60.970 61.300 -0.207 0.000 1.180 175 I CB 1.378 39.126 38.000 -0.419 0.000 1.336 175 I HN 0.478 nan 8.210 nan 0.000 0.467 176 D N 6.886 127.237 120.400 -0.081 0.000 2.454 176 D HA 0.226 4.865 4.640 -0.002 0.000 0.225 176 D C -0.642 175.660 176.300 0.003 0.000 1.081 176 D CA -0.291 53.696 54.000 -0.020 0.000 0.864 176 D CB 1.499 42.280 40.800 -0.030 0.000 1.040 176 D HN 0.090 nan 8.370 nan 0.000 0.517 177 V N 4.204 124.151 119.914 0.056 0.000 2.353 177 V HA 0.559 4.678 4.120 -0.002 0.000 0.264 177 V C 1.266 177.397 176.094 0.061 0.000 1.049 177 V CA -0.431 61.916 62.300 0.078 0.000 0.896 177 V CB 0.902 32.819 31.823 0.155 0.000 1.025 177 V HN 0.532 nan 8.190 nan 0.000 0.475 178 G N 2.589 111.418 108.800 0.048 0.000 2.583 178 G HA2 0.361 4.320 3.960 -0.002 0.000 0.280 178 G HA3 0.361 4.320 3.960 -0.002 0.000 0.280 178 G C 1.013 175.954 174.900 0.068 0.000 1.376 178 G CA 0.352 45.489 45.100 0.062 0.000 1.043 178 G HN 0.515 nan 8.290 nan 0.000 0.538 179 S N -1.324 114.441 115.700 0.107 0.000 2.355 179 S HA -0.048 4.421 4.470 -0.002 0.000 0.222 179 S C 2.269 176.864 174.600 -0.007 0.000 1.031 179 S CA 1.380 59.651 58.200 0.119 0.000 0.993 179 S CB -0.174 63.205 63.200 0.297 0.000 0.859 179 S HN 0.503 nan 8.310 nan 0.000 0.453 180 R N -0.231 120.174 120.500 -0.159 0.000 2.250 180 R HA 0.174 4.513 4.340 -0.002 0.000 0.194 180 R C 0.275 176.504 176.300 -0.118 0.000 0.927 180 R CA 0.849 56.820 56.100 -0.214 0.000 1.052 180 R CB 0.787 30.790 30.300 -0.494 0.000 1.055 180 R HN 0.510 nan 8.270 nan 0.000 0.537 181 T N -2.288 112.217 114.554 -0.082 0.000 2.906 181 T HA 0.429 4.778 4.350 -0.002 0.000 0.295 181 T C -0.426 174.268 174.700 -0.010 0.000 1.075 181 T CA -0.690 61.388 62.100 -0.037 0.000 1.005 181 T CB 2.654 71.500 68.868 -0.037 0.000 1.136 181 T HN -0.243 nan 8.240 nan 0.000 0.498 182 T N 2.016 116.568 114.554 -0.003 0.000 2.809 182 T HA 0.464 4.813 4.350 -0.002 0.000 0.296 182 T C -1.099 173.568 174.700 -0.055 0.000 1.015 182 T CA -0.459 61.632 62.100 -0.016 0.000 0.954 182 T CB 0.921 69.788 68.868 -0.002 0.000 0.950 182 T HN 0.795 nan 8.240 nan 0.000 0.450 183 D N 2.706 123.058 120.400 -0.081 0.000 2.274 183 D HA 0.448 5.086 4.640 -0.002 0.000 0.239 183 D C -0.698 175.466 176.300 -0.227 0.000 1.104 183 D CA -0.327 53.599 54.000 -0.125 0.000 0.840 183 D CB 0.831 41.591 40.800 -0.067 0.000 1.100 183 D HN 0.180 nan 8.370 nan 0.000 0.477 184 V N 5.297 124.965 119.914 -0.411 0.000 2.357 184 V HA 0.362 4.480 4.120 -0.002 0.000 0.284 184 V C -0.406 175.386 176.094 -0.502 0.000 1.018 184 V CA -0.853 61.104 62.300 -0.572 0.000 0.841 184 V CB 1.243 32.428 31.823 -1.064 0.000 0.991 184 V HN 0.504 nan 8.190 nan 0.000 0.437 185 L N 4.982 126.019 121.223 -0.309 0.000 2.319 185 L HA 0.646 4.985 4.340 -0.002 0.000 0.281 185 L C 0.152 176.904 176.870 -0.197 0.000 1.005 185 L CA 0.401 55.105 54.840 -0.227 0.000 0.828 185 L CB 1.846 43.816 42.059 -0.149 0.000 1.227 185 L HN 0.647 nan 8.230 nan 0.000 0.415 186 T N 6.381 120.812 114.554 -0.206 0.000 2.767 186 T HA 0.498 4.847 4.350 -0.002 0.000 0.288 186 T C -0.414 174.155 174.700 -0.218 0.000 0.963 186 T CA -0.004 61.972 62.100 -0.205 0.000 1.019 186 T CB 0.773 69.495 68.868 -0.244 0.000 0.923 186 T HN 0.484 nan 8.240 nan 0.000 0.468 187 I N 3.546 124.019 120.570 -0.162 0.000 2.509 187 I HA 0.386 4.555 4.170 -0.002 0.000 0.293 187 I C -0.476 175.621 176.117 -0.032 0.000 1.020 187 I CA -0.974 60.262 61.300 -0.106 0.000 1.088 187 I CB 1.648 39.616 38.000 -0.053 0.000 1.267 187 I HN 0.409 nan 8.210 nan 0.000 0.430 188 N N 6.926 125.627 118.700 0.001 0.000 2.411 188 N HA 0.194 4.933 4.740 -0.002 0.000 0.259 188 N C 0.543 176.120 175.510 0.111 0.000 1.103 188 N CA 0.059 53.210 53.050 0.168 0.000 0.954 188 N CB 0.980 39.553 38.487 0.144 0.000 1.085 188 N HN 0.643 nan 8.380 nan 0.000 0.485 189 L N 3.626 124.925 121.223 0.128 0.000 2.465 189 L HA -0.103 4.236 4.340 -0.002 0.000 0.224 189 L C 2.228 179.125 176.870 0.044 0.000 1.145 189 L CA 0.562 55.441 54.840 0.065 0.000 0.834 189 L CB -0.352 41.740 42.059 0.054 0.000 0.944 189 L HN 0.662 nan 8.230 nan 0.000 0.451 190 M N -0.134 119.497 119.600 0.052 0.000 2.229 190 M HA -0.128 4.351 4.480 -0.002 0.000 0.264 190 M C 0.950 177.266 176.300 0.026 0.000 1.063 190 M CA 2.144 57.464 55.300 0.032 0.000 1.114 190 M CB -0.226 32.393 32.600 0.032 0.000 1.387 190 M HN 0.193 nan 8.290 nan 0.000 0.420 191 D N -2.029 118.388 120.400 0.029 0.000 2.516 191 D HA 0.102 4.741 4.640 -0.002 0.000 0.241 191 D C 0.444 176.751 176.300 0.012 0.000 1.246 191 D CA -0.031 53.980 54.000 0.019 0.000 0.808 191 D CB 0.010 40.820 40.800 0.017 0.000 1.147 191 D HN 0.359 nan 8.370 nan 0.000 0.527 192 M N 0.305 119.913 119.600 0.014 0.000 2.576 192 M HA -0.166 4.313 4.480 -0.002 0.000 0.200 192 M C -0.836 175.456 176.300 -0.013 0.000 0.487 192 M CA 0.862 56.165 55.300 0.004 0.000 0.553 192 M CB -2.030 30.573 32.600 0.006 0.000 2.042 192 M HN 0.163 nan 8.290 nan 0.000 0.758 193 E N 0.533 120.722 120.200 -0.017 0.000 2.204 193 E HA 0.564 4.912 4.350 -0.002 0.000 0.276 193 E C -2.078 174.481 176.600 -0.068 0.000 0.974 193 E CA -1.810 54.565 56.400 -0.041 0.000 0.815 193 E CB 1.115 30.798 29.700 -0.029 0.000 1.119 193 E HN 0.075 nan 8.360 nan 0.000 0.393 194 P HA 0.016 nan 4.420 nan 0.000 0.269 194 P C -0.465 176.758 177.300 -0.129 0.000 1.209 194 P CA -0.166 62.858 63.100 -0.126 0.000 0.776 194 P CB 0.502 32.116 31.700 -0.144 0.000 0.876 195 V N 3.980 123.787 119.914 -0.178 0.000 2.304 195 V HA 0.018 4.137 4.120 -0.002 0.000 0.269 195 V C 1.800 177.818 176.094 -0.126 0.000 1.036 195 V CA -0.190 61.998 62.300 -0.186 0.000 0.840 195 V CB 0.544 32.146 31.823 -0.367 0.000 1.036 195 V HN 0.503 nan 8.190 nan 0.000 0.466 196 V N 2.038 121.905 119.914 -0.078 0.000 2.469 196 V HA -0.176 3.943 4.120 -0.002 0.000 0.251 196 V C 1.892 177.978 176.094 -0.012 0.000 1.064 196 V CA 1.749 64.023 62.300 -0.043 0.000 1.066 196 V CB -0.570 31.237 31.823 -0.027 0.000 0.667 196 V HN 0.758 nan 8.190 nan 0.000 0.461 197 E N 0.761 120.951 120.200 -0.017 0.000 2.347 197 E HA 0.135 4.484 4.350 -0.002 0.000 0.196 197 E C 1.607 178.231 176.600 0.040 0.000 1.008 197 E CA 0.944 57.349 56.400 0.008 0.000 0.852 197 E CB -0.154 29.548 29.700 0.002 0.000 0.783 197 E HN 0.640 nan 8.360 nan 0.000 0.505 198 L N -0.236 121.002 121.223 0.025 0.000 3.014 198 L HA 0.306 4.645 4.340 -0.002 0.000 0.263 198 L C -0.175 176.775 176.870 0.133 0.000 1.207 198 L CA -0.190 54.702 54.840 0.087 0.000 1.017 198 L CB 0.662 42.690 42.059 -0.052 0.000 1.360 198 L HN -0.121 nan 8.230 nan 0.000 0.560 199 S N 0.770 116.536 115.700 0.109 0.000 2.513 199 S HA 0.847 5.316 4.470 -0.002 0.000 0.299 199 S C -0.724 173.925 174.600 0.081 0.000 1.087 199 S CA -0.444 57.709 58.200 -0.080 0.000 1.012 199 S CB 2.014 65.142 63.200 -0.119 0.000 1.044 199 S HN 0.233 nan 8.310 nan 0.000 0.485 200 F N -1.271 118.650 119.950 -0.048 0.000 2.842 200 F HA 0.742 5.267 4.527 -0.002 0.000 0.319 200 F C -0.900 174.880 175.800 -0.033 0.000 1.159 200 F CA -0.969 57.010 58.000 -0.036 0.000 0.902 200 F CB 1.029 40.007 39.000 -0.037 0.000 1.311 200 F HN 0.423 nan 8.300 nan 0.000 0.453 201 S N 1.450 117.267 115.700 0.194 0.000 2.605 201 S HA 0.763 5.232 4.470 -0.002 0.000 0.308 201 S C -1.337 173.350 174.600 0.146 0.000 1.113 201 S CA -0.571 57.681 58.200 0.087 0.000 1.049 201 S CB 0.670 63.897 63.200 0.044 0.000 1.001 201 S HN 0.728 nan 8.310 nan 0.000 0.480 202 L N 4.308 125.606 121.223 0.125 0.000 2.289 202 L HA 0.487 4.825 4.340 -0.002 0.000 0.285 202 L C 0.347 177.244 176.870 0.045 0.000 1.049 202 L CA -0.762 54.142 54.840 0.107 0.000 0.804 202 L CB 1.281 43.413 42.059 0.122 0.000 1.195 202 L HN 0.554 nan 8.230 nan 0.000 0.428 203 Q N 5.109 124.925 119.800 0.028 0.000 3.247 203 Q HA 0.410 4.749 4.340 -0.002 0.000 0.326 203 Q C -0.663 175.337 176.000 -0.000 0.000 1.402 203 Q CA 0.237 56.041 55.803 0.002 0.000 0.994 203 Q CB 0.555 29.290 28.738 -0.005 0.000 1.647 203 Q HN 0.522 nan 8.270 nan 0.000 0.523 204 I N -1.168 119.406 120.570 0.006 0.000 2.775 204 I HA 0.681 4.850 4.170 -0.002 0.000 0.295 204 I C -0.890 175.238 176.117 0.018 0.000 1.287 204 I CA -0.547 60.761 61.300 0.014 0.000 1.029 204 I CB 2.148 40.165 38.000 0.028 0.000 1.282 204 I HN 0.370 nan 8.210 nan 0.000 0.426 205 G N 3.732 112.545 108.800 0.022 0.000 2.570 205 G HA2 0.342 4.301 3.960 -0.002 0.000 0.310 205 G HA3 0.342 4.301 3.960 -0.002 0.000 0.310 205 G C 0.073 174.999 174.900 0.044 0.000 1.266 205 G CA -0.067 45.054 45.100 0.035 0.000 0.825 205 G HN 0.368 nan 8.290 nan 0.000 0.483 206 V N 1.220 121.166 119.914 0.054 0.000 2.594 206 V HA -0.027 4.092 4.120 -0.002 0.000 0.253 206 V C 2.986 179.110 176.094 0.050 0.000 1.069 206 V CA 2.712 65.039 62.300 0.045 0.000 1.082 206 V CB -0.879 30.972 31.823 0.048 0.000 0.680 206 V HN 0.943 nan 8.190 nan 0.000 0.469 207 G N -0.314 108.546 108.800 0.100 0.000 2.448 207 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.219 207 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.219 207 G C 1.222 176.180 174.900 0.097 0.000 1.127 207 G CA 0.897 46.096 45.100 0.166 0.000 0.766 207 G HN 0.531 nan 8.290 nan 0.000 0.552 208 D N 1.037 121.468 120.400 0.051 0.000 2.144 208 D HA -0.035 4.604 4.640 -0.002 0.000 0.200 208 D C 2.801 179.110 176.300 0.014 0.000 0.978 208 D CA 1.097 55.115 54.000 0.031 0.000 0.833 208 D CB -0.135 40.679 40.800 0.023 0.000 0.961 208 D HN 0.346 nan 8.370 nan 0.000 0.470 209 A N 1.042 123.865 122.820 0.004 0.000 1.898 209 A HA -0.096 4.223 4.320 -0.002 0.000 0.216 209 A C 2.329 179.884 177.584 -0.049 0.000 1.181 209 A CA 0.662 52.688 52.037 -0.019 0.000 0.620 209 A CB -0.608 18.380 19.000 -0.021 0.000 0.819 209 A HN 0.126 nan 8.150 nan 0.000 0.442 210 I N -0.271 120.254 120.570 -0.074 0.000 2.226 210 I HA -0.223 3.946 4.170 -0.002 0.000 0.245 210 I C 2.657 178.716 176.117 -0.097 0.000 1.100 210 I CA 1.465 62.667 61.300 -0.163 0.000 1.374 210 I CB -0.240 37.551 38.000 -0.348 0.000 1.057 210 I HN 0.207 nan 8.210 nan 0.000 0.413 211 S N 0.590 116.283 115.700 -0.012 0.000 2.368 211 S HA -0.117 4.352 4.470 -0.002 0.000 0.224 211 S C 2.263 176.860 174.600 -0.006 0.000 1.029 211 S CA 1.230 59.441 58.200 0.018 0.000 0.988 211 S CB -0.331 62.900 63.200 0.051 0.000 0.838 211 S HN 0.532 nan 8.310 nan 0.000 0.462 212 A N 1.288 124.101 122.820 -0.011 0.000 1.902 212 A HA -0.050 4.269 4.320 -0.002 0.000 0.217 212 A C 2.094 179.663 177.584 -0.025 0.000 1.181 212 A CA 1.306 53.335 52.037 -0.014 0.000 0.623 212 A CB -0.636 18.357 19.000 -0.011 0.000 0.818 212 A HN 0.423 nan 8.150 nan 0.000 0.443 213 L N -0.372 120.825 121.223 -0.043 0.000 2.093 213 L HA -0.041 4.298 4.340 -0.002 0.000 0.208 213 L C 2.547 179.386 176.870 -0.051 0.000 1.085 213 L CA 2.428 57.237 54.840 -0.052 0.000 0.755 213 L CB -0.828 41.185 42.059 -0.076 0.000 0.904 213 L HN 0.341 nan 8.230 nan 0.000 0.435 214 S N -0.577 115.087 115.700 -0.060 0.000 2.356 214 S HA -0.206 4.263 4.470 -0.002 0.000 0.223 214 S C 2.194 176.779 174.600 -0.024 0.000 1.032 214 S CA 1.312 59.480 58.200 -0.052 0.000 1.005 214 S CB -0.207 62.965 63.200 -0.047 0.000 0.867 214 S HN 0.529 nan 8.310 nan 0.000 0.449 215 R N 0.712 121.203 120.500 -0.014 0.000 2.091 215 R HA -0.092 4.247 4.340 -0.002 0.000 0.238 215 R C 2.586 178.881 176.300 -0.008 0.000 1.136 215 R CA 1.645 57.741 56.100 -0.006 0.000 0.959 215 R CB -0.325 29.973 30.300 -0.003 0.000 0.856 215 R HN 0.459 nan 8.270 nan 0.000 0.437 216 K N 1.129 121.522 120.400 -0.012 0.000 2.057 216 K HA -0.113 4.206 4.320 -0.002 0.000 0.206 216 K C 2.026 178.622 176.600 -0.006 0.000 1.050 216 K CA 1.219 57.499 56.287 -0.010 0.000 0.935 216 K CB -0.029 32.464 32.500 -0.012 0.000 0.715 216 K HN 0.089 nan 8.250 nan 0.000 0.439 217 I N 1.102 121.670 120.570 -0.002 0.000 2.179 217 I HA -0.258 3.911 4.170 -0.002 0.000 0.242 217 I C 2.540 178.668 176.117 0.019 0.000 1.088 217 I CA 1.223 62.535 61.300 0.020 0.000 1.357 217 I CB -0.430 37.587 38.000 0.030 0.000 1.051 217 I HN 0.275 nan 8.210 nan 0.000 0.409 218 A N 1.121 123.949 122.820 0.013 0.000 1.902 218 A HA -0.271 4.048 4.320 -0.002 0.000 0.217 218 A C 2.609 180.180 177.584 -0.021 0.000 1.181 218 A CA 2.606 54.647 52.037 0.008 0.000 0.623 218 A CB -0.956 18.053 19.000 0.015 0.000 0.818 218 A HN 0.394 nan 8.150 nan 0.000 0.443 219 K N -0.034 120.356 120.400 -0.018 0.000 2.147 219 K HA -0.113 4.206 4.320 -0.002 0.000 0.205 219 K C 1.735 178.314 176.600 -0.036 0.000 1.049 219 K CA 1.859 58.132 56.287 -0.023 0.000 0.936 219 K CB -0.614 31.876 32.500 -0.015 0.000 0.722 219 K HN 0.772 nan 8.250 nan 0.000 0.446 220 E N -0.855 119.323 120.200 -0.038 0.000 2.216 220 E HA -0.032 4.317 4.350 -0.002 0.000 0.192 220 E C 1.958 178.505 176.600 -0.089 0.000 0.973 220 E CA 1.320 57.693 56.400 -0.046 0.000 0.851 220 E CB 0.637 30.323 29.700 -0.023 0.000 0.804 220 E HN 0.749 nan 8.360 nan 0.000 0.477 221 T N -4.526 109.944 114.554 -0.139 0.000 2.975 221 T HA 0.305 4.653 4.350 -0.002 0.000 0.261 221 T C 1.573 175.980 174.700 -0.488 0.000 0.984 221 T CA 0.471 62.375 62.100 -0.327 0.000 0.911 221 T CB 1.016 69.654 68.868 -0.383 0.000 1.127 221 T HN 0.204 nan 8.240 nan 0.000 0.514 222 G N 1.366 110.012 108.800 -0.258 0.000 2.212 222 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.266 222 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.266 222 G C -0.168 174.695 174.900 -0.062 0.000 0.978 222 G CA 0.113 45.105 45.100 -0.179 0.000 0.632 222 G HN 0.529 nan 8.290 nan 0.000 0.537 223 F N 0.559 120.565 119.950 0.093 0.000 2.399 223 F HA 0.547 5.073 4.527 -0.002 0.000 0.342 223 F C 0.848 176.678 175.800 0.050 0.000 1.106 223 F CA -1.279 56.818 58.000 0.161 0.000 1.196 223 F CB 1.641 40.824 39.000 0.305 0.000 1.163 223 F HN -0.053 nan 8.300 nan 0.000 0.547 224 V N 4.811 124.879 119.914 0.257 0.000 2.270 224 V HA 0.211 4.330 4.120 -0.002 0.000 0.263 224 V C -0.107 175.886 176.094 -0.169 0.000 1.066 224 V CA -0.847 61.487 62.300 0.056 0.000 0.857 224 V CB 0.357 32.231 31.823 0.084 0.000 1.099 224 V HN 0.594 nan 8.190 nan 0.000 0.476 225 V N 3.961 123.666 119.914 -0.349 0.000 2.614 225 V HA 0.520 4.639 4.120 -0.002 0.000 0.291 225 V C -1.951 173.923 176.094 -0.367 0.000 1.049 225 V CA -1.777 60.084 62.300 -0.731 0.000 1.038 225 V CB 0.417 31.871 31.823 -0.615 0.000 0.980 225 V HN 0.608 nan 8.190 nan 0.000 0.481 226 P HA 0.143 nan 4.420 nan 0.000 0.269 226 P C 0.362 177.644 177.300 -0.030 0.000 1.215 226 P CA -0.098 62.952 63.100 -0.082 0.000 0.780 226 P CB 0.322 32.007 31.700 -0.024 0.000 0.898 227 F N 1.997 121.903 119.950 -0.074 0.000 2.095 227 F HA -0.262 4.263 4.527 -0.002 0.000 0.298 227 F C 1.680 177.451 175.800 -0.048 0.000 1.104 227 F CA 1.876 59.844 58.000 -0.052 0.000 1.232 227 F CB -0.168 38.819 39.000 -0.023 0.000 0.987 227 F HN 0.237 nan 8.300 nan 0.000 0.475 228 D N 0.369 120.876 120.400 0.178 0.000 2.144 228 D HA -0.163 4.476 4.640 -0.002 0.000 0.199 228 D C 2.193 178.450 176.300 -0.071 0.000 0.984 228 D CA 1.160 55.203 54.000 0.071 0.000 0.834 228 D CB -0.437 40.431 40.800 0.114 0.000 0.955 228 D HN 0.316 nan 8.370 nan 0.000 0.465 229 L N 0.905 122.079 121.223 -0.081 0.000 2.072 229 L HA 0.018 4.357 4.340 -0.002 0.000 0.205 229 L C 2.166 178.926 176.870 -0.183 0.000 1.079 229 L CA 1.351 56.124 54.840 -0.112 0.000 0.752 229 L CB -0.710 41.284 42.059 -0.109 0.000 0.906 229 L HN -0.067 nan 8.230 nan 0.000 0.436 230 A N -1.001 121.676 122.820 -0.239 0.000 1.902 230 A HA -0.301 4.018 4.320 -0.002 0.000 0.217 230 A C 2.299 179.700 177.584 -0.305 0.000 1.181 230 A CA 1.837 53.714 52.037 -0.268 0.000 0.623 230 A CB -0.699 18.126 19.000 -0.292 0.000 0.818 230 A HN 0.631 nan 8.150 nan 0.000 0.443 231 Q N -0.197 119.365 119.800 -0.396 0.000 2.096 231 Q HA -0.240 4.099 4.340 -0.002 0.000 0.204 231 Q C 1.890 177.756 176.000 -0.224 0.000 0.982 231 Q CA 1.984 57.588 55.803 -0.332 0.000 0.850 231 Q CB -0.207 28.325 28.738 -0.343 0.000 0.901 231 Q HN 0.774 nan 8.270 nan 0.000 0.422 232 E N -0.113 119.960 120.200 -0.213 0.000 2.085 232 E HA -0.199 4.150 4.350 -0.002 0.000 0.194 232 E C 1.815 178.173 176.600 -0.404 0.000 0.994 232 E CA 0.937 57.173 56.400 -0.274 0.000 0.801 232 E CB -0.181 29.381 29.700 -0.229 0.000 0.743 232 E HN 0.505 nan 8.360 nan 0.000 0.453 233 A N 0.954 123.598 122.820 -0.292 0.000 2.216 233 A HA -0.085 4.234 4.320 -0.002 0.000 0.214 233 A C 2.054 179.525 177.584 -0.189 0.000 1.160 233 A CA 0.577 52.468 52.037 -0.242 0.000 0.725 233 A CB -0.478 18.426 19.000 -0.160 0.000 0.784 233 A HN 0.132 nan 8.150 nan 0.000 0.472 234 L N -0.813 120.300 121.223 -0.182 0.000 2.083 234 L HA -0.150 4.189 4.340 -0.002 0.000 0.209 234 L C 2.540 179.354 176.870 -0.094 0.000 1.083 234 L CA 1.605 56.371 54.840 -0.123 0.000 0.752 234 L CB -0.218 41.775 42.059 -0.110 0.000 0.899 234 L HN 0.353 nan 8.230 nan 0.000 0.433 235 S N -2.337 113.292 115.700 -0.119 0.000 2.475 235 S HA 0.078 4.547 4.470 -0.002 0.000 0.224 235 S C 0.244 174.881 174.600 0.061 0.000 1.042 235 S CA -0.106 58.086 58.200 -0.013 0.000 0.935 235 S CB 0.130 63.367 63.200 0.062 0.000 0.801 235 S HN 0.506 nan 8.310 nan 0.000 0.509 236 H N -0.755 118.305 119.070 -0.017 0.000 3.037 236 H HA 0.460 5.015 4.556 -0.002 0.000 0.355 236 H C -3.777 171.547 175.328 -0.007 0.000 1.263 236 H CA -2.404 53.638 56.048 -0.009 0.000 1.129 236 H CB 0.342 30.100 29.762 -0.005 0.000 1.861 236 H HN -0.176 nan 8.280 nan 0.000 0.546 237 P HA 0.110 nan 4.420 nan 0.000 0.269 237 P C -0.065 177.290 177.300 0.092 0.000 1.209 237 P CA -0.114 63.020 63.100 0.058 0.000 0.776 237 P CB 0.918 32.658 31.700 0.068 0.000 0.876 238 V N -0.465 119.474 119.914 0.043 0.000 3.074 238 V HA 0.670 4.789 4.120 -0.002 0.000 0.314 238 V C -0.569 175.568 176.094 0.072 0.000 1.117 238 V CA -1.027 61.307 62.300 0.057 0.000 1.014 238 V CB 2.197 34.021 31.823 0.002 0.000 1.057 238 V HN 0.191 nan 8.190 nan 0.000 0.438 239 M N 3.058 122.704 119.600 0.078 0.000 2.238 239 M HA 0.620 5.099 4.480 -0.002 0.000 0.350 239 M C -1.145 175.224 176.300 0.115 0.000 1.138 239 M CA -0.295 55.047 55.300 0.070 0.000 1.040 239 M CB 0.968 33.588 32.600 0.034 0.000 1.639 239 M HN 0.875 nan 8.290 nan 0.000 0.451 240 F N 3.048 122.928 119.950 -0.116 0.000 2.573 240 F HA 0.432 4.958 4.527 -0.002 0.000 0.316 240 F C 0.199 175.759 175.800 -0.400 0.000 1.148 240 F CA -0.514 57.349 58.000 -0.229 0.000 0.940 240 F CB 1.141 39.999 39.000 -0.237 0.000 1.214 240 F HN 0.727 nan 8.300 nan 0.000 0.448 241 R N 4.657 124.507 120.500 -1.083 0.000 3.225 241 R HA -0.280 4.059 4.340 -0.002 0.000 0.245 241 R C -0.060 176.012 176.300 -0.380 0.000 0.928 241 R CA 1.031 56.635 56.100 -0.827 0.000 0.632 241 R CB -1.416 28.181 30.300 -1.172 0.000 1.038 241 R HN 0.826 nan 8.270 nan 0.000 0.461 242 Q N -4.472 115.188 119.800 -0.233 0.000 2.494 242 Q HA -0.232 4.107 4.340 -0.002 0.000 0.266 242 Q C -0.017 175.971 176.000 -0.019 0.000 1.053 242 Q CA 2.306 58.053 55.803 -0.093 0.000 1.029 242 Q CB -1.287 27.409 28.738 -0.070 0.000 1.423 242 Q HN 0.809 nan 8.270 nan 0.000 0.516 243 K N 0.329 120.726 120.400 -0.006 0.000 2.371 243 K HA 0.705 5.024 4.320 -0.002 0.000 0.251 243 K C -0.650 176.006 176.600 0.093 0.000 0.934 243 K CA -0.552 55.792 56.287 0.094 0.000 0.798 243 K CB 1.766 34.418 32.500 0.254 0.000 1.204 243 K HN 0.231 nan 8.250 nan 0.000 0.427 244 Q N 1.200 121.054 119.800 0.091 0.000 2.274 244 Q HA 0.591 4.930 4.340 -0.002 0.000 0.256 244 Q C -0.371 175.687 176.000 0.097 0.000 0.927 244 Q CA -0.614 55.238 55.803 0.082 0.000 0.939 244 Q CB 1.074 29.849 28.738 0.061 0.000 1.201 244 Q HN 0.755 nan 8.270 nan 0.000 0.426 245 V N 1.104 121.072 119.914 0.091 0.000 3.007 245 V HA 0.968 5.086 4.120 -0.002 0.000 0.311 245 V C 0.353 176.467 176.094 0.032 0.000 1.120 245 V CA 0.072 62.421 62.300 0.082 0.000 0.980 245 V CB 0.950 32.849 31.823 0.127 0.000 1.033 245 V HN 1.088 nan 8.190 nan 0.000 0.429 246 G N 1.083 109.892 108.800 0.015 0.000 2.539 246 G HA2 0.422 4.381 3.960 -0.002 0.000 0.256 246 G HA3 0.422 4.381 3.960 -0.002 0.000 0.256 246 G C 1.017 175.909 174.900 -0.014 0.000 1.233 246 G CA 0.467 45.557 45.100 -0.017 0.000 0.936 246 G HN 3.284 nan 8.290 nan 0.000 0.571 247 G N -2.392 106.386 108.800 -0.037 0.000 2.712 247 G HA2 0.281 4.240 3.960 -0.002 0.000 0.683 247 G HA3 0.281 4.240 3.960 -0.002 0.000 0.683 247 G C -1.262 173.629 174.900 -0.015 0.000 1.320 247 G CA 0.482 45.571 45.100 -0.018 0.000 0.847 247 G HN 1.138 nan 8.290 nan 0.000 0.553 248 P HA 0.078 nan 4.420 nan 0.000 0.219 248 P C 1.959 179.256 177.300 -0.005 0.000 1.146 248 P CA 2.824 65.921 63.100 -0.005 0.000 0.808 248 P CB -0.112 31.591 31.700 0.007 0.000 0.779 249 E N -0.278 119.922 120.200 0.000 0.000 2.110 249 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 249 E C 2.007 178.605 176.600 -0.005 0.000 0.988 249 E CA 1.851 58.251 56.400 -0.000 0.000 0.804 249 E CB -1.618 28.085 29.700 0.005 0.000 0.745 249 E HN 0.108 nan 8.360 nan 0.000 0.458 250 V N 1.260 121.169 119.914 -0.008 0.000 2.500 250 V HA -0.126 3.993 4.120 -0.002 0.000 0.243 250 V C 2.816 178.898 176.094 -0.019 0.000 1.039 250 V CA 1.789 64.082 62.300 -0.012 0.000 1.053 250 V CB 0.256 32.072 31.823 -0.012 0.000 0.695 250 V HN 0.706 nan 8.190 nan 0.000 0.463 251 S N 1.021 116.706 115.700 -0.026 0.000 2.461 251 S HA -0.010 4.459 4.470 -0.002 0.000 0.228 251 S C 2.064 176.648 174.600 -0.026 0.000 1.005 251 S CA 1.072 59.252 58.200 -0.034 0.000 0.942 251 S CB -0.509 62.663 63.200 -0.047 0.000 0.776 251 S HN 0.500 nan 8.310 nan 0.000 0.514 252 G N 3.181 111.969 108.800 -0.020 0.000 2.545 252 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.217 252 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.217 252 G C -0.595 174.295 174.900 -0.017 0.000 1.218 252 G CA 1.140 46.229 45.100 -0.018 0.000 0.787 252 G HN 0.547 nan 8.290 nan 0.000 0.571 253 P HA -0.014 nan 4.420 nan 0.000 0.218 253 P C 1.793 179.088 177.300 -0.009 0.000 1.148 253 P CA 0.729 63.823 63.100 -0.010 0.000 0.822 253 P CB -0.037 31.659 31.700 -0.008 0.000 0.784 254 I N -1.600 118.963 120.570 -0.013 0.000 2.233 254 I HA -0.182 3.987 4.170 -0.002 0.000 0.243 254 I C 2.224 178.335 176.117 -0.010 0.000 1.093 254 I CA 1.142 62.435 61.300 -0.012 0.000 1.380 254 I CB -0.590 37.398 38.000 -0.019 0.000 1.067 254 I HN -0.136 nan 8.210 nan 0.000 0.413 255 L N 0.311 121.524 121.223 -0.017 0.000 2.083 255 L HA -0.216 4.123 4.340 -0.002 0.000 0.209 255 L C 2.524 179.384 176.870 -0.016 0.000 1.083 255 L CA 1.315 56.144 54.840 -0.019 0.000 0.752 255 L CB -0.460 41.581 42.059 -0.031 0.000 0.899 255 L HN 0.248 nan 8.230 nan 0.000 0.433 256 E N 0.324 120.515 120.200 -0.016 0.000 2.106 256 E HA -0.268 4.081 4.350 -0.002 0.000 0.192 256 E C 1.734 178.338 176.600 0.006 0.000 0.984 256 E CA 1.400 57.794 56.400 -0.011 0.000 0.806 256 E CB 0.057 29.751 29.700 -0.010 0.000 0.750 256 E HN 0.374 nan 8.360 nan 0.000 0.458 257 D N -0.643 119.761 120.400 0.008 0.000 2.117 257 D HA -0.179 4.460 4.640 -0.002 0.000 0.197 257 D C 1.876 178.193 176.300 0.029 0.000 0.987 257 D CA 1.009 55.019 54.000 0.016 0.000 0.829 257 D CB -0.124 40.682 40.800 0.010 0.000 0.961 257 D HN 0.236 nan 8.370 nan 0.000 0.460 258 L N 0.573 121.813 121.223 0.029 0.000 1.994 258 L HA -0.024 4.315 4.340 -0.002 0.000 0.208 258 L C 2.194 179.117 176.870 0.087 0.000 1.071 258 L CA 2.317 57.187 54.840 0.049 0.000 0.745 258 L CB -1.233 40.851 42.059 0.042 0.000 0.892 258 L HN 0.082 nan 8.230 nan 0.000 0.431 259 A N -0.233 122.634 122.820 0.078 0.000 1.883 259 A HA -0.263 4.056 4.320 -0.002 0.000 0.217 259 A C 2.102 179.775 177.584 0.148 0.000 1.186 259 A CA 2.050 54.163 52.037 0.128 0.000 0.624 259 A CB -0.961 18.039 19.000 0.000 0.000 0.822 259 A HN 0.632 nan 8.150 nan 0.000 0.444 260 N N -0.263 118.487 118.700 0.084 0.000 2.149 260 N HA -0.144 4.595 4.740 -0.002 0.000 0.188 260 N C 1.812 177.367 175.510 0.075 0.000 1.019 260 N CA 1.486 54.580 53.050 0.073 0.000 0.857 260 N CB -0.435 38.077 38.487 0.043 0.000 0.997 260 N HN 0.552 nan 8.380 nan 0.000 0.426 261 R N 0.217 120.759 120.500 0.070 0.000 2.092 261 R HA 0.092 4.431 4.340 -0.002 0.000 0.231 261 R C 2.222 178.564 176.300 0.070 0.000 1.119 261 R CA 0.719 56.853 56.100 0.057 0.000 0.970 261 R CB -0.243 30.084 30.300 0.046 0.000 0.864 261 R HN 0.239 nan 8.270 nan 0.000 0.440 262 I N 0.560 121.193 120.570 0.105 0.000 2.202 262 I HA -0.274 3.894 4.170 -0.002 0.000 0.242 262 I C 2.200 178.364 176.117 0.078 0.000 1.091 262 I CA 1.342 62.700 61.300 0.097 0.000 1.368 262 I CB -0.189 37.892 38.000 0.134 0.000 1.058 262 I HN 0.097 nan 8.210 nan 0.000 0.410 263 I N 0.557 121.204 120.570 0.128 0.000 2.208 263 I HA -0.320 3.849 4.170 -0.002 0.000 0.245 263 I C 2.672 178.829 176.117 0.067 0.000 1.097 263 I CA 1.614 62.981 61.300 0.112 0.000 1.363 263 I CB -0.409 37.687 38.000 0.161 0.000 1.051 263 I HN 0.322 nan 8.210 nan 0.000 0.413 264 E N 1.194 121.428 120.200 0.057 0.000 2.077 264 E HA -0.267 4.082 4.350 -0.002 0.000 0.193 264 E C 1.844 178.449 176.600 0.009 0.000 0.989 264 E CA 1.781 58.199 56.400 0.030 0.000 0.800 264 E CB -0.041 29.673 29.700 0.024 0.000 0.746 264 E HN 0.468 nan 8.360 nan 0.000 0.452 265 N N 0.223 118.930 118.700 0.011 0.000 2.142 265 N HA -0.080 4.659 4.740 -0.002 0.000 0.186 265 N C 1.881 177.367 175.510 -0.040 0.000 1.023 265 N CA 1.288 54.322 53.050 -0.027 0.000 0.852 265 N CB -0.042 38.445 38.487 0.000 0.000 0.998 265 N HN 0.195 nan 8.380 nan 0.000 0.424 266 I N 0.634 121.245 120.570 0.067 0.000 2.163 266 I HA -0.296 3.873 4.170 -0.002 0.000 0.243 266 I C 2.204 178.359 176.117 0.064 0.000 1.085 266 I CA 1.173 62.562 61.300 0.147 0.000 1.347 266 I CB -0.190 37.876 38.000 0.111 0.000 1.044 266 I HN 0.144 nan 8.210 nan 0.000 0.408 267 R N 0.530 121.051 120.500 0.034 0.000 2.083 267 R HA -0.164 4.175 4.340 -0.002 0.000 0.237 267 R C 2.343 178.638 176.300 -0.009 0.000 1.137 267 R CA 1.371 57.483 56.100 0.021 0.000 0.951 267 R CB -0.456 29.857 30.300 0.023 0.000 0.851 267 R HN 0.345 nan 8.270 nan 0.000 0.434 268 L N 0.743 121.943 121.223 -0.040 0.000 2.046 268 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 268 L C 1.792 178.600 176.870 -0.104 0.000 1.077 268 L CA 1.122 55.922 54.840 -0.067 0.000 0.747 268 L CB -0.414 41.594 42.059 -0.085 0.000 0.896 268 L HN 0.216 nan 8.230 nan 0.000 0.432 269 N N -0.280 118.312 118.700 -0.179 0.000 2.270 269 N HA -0.067 4.671 4.740 -0.002 0.000 0.181 269 N C 1.836 177.300 175.510 -0.077 0.000 1.016 269 N CA 1.058 53.952 53.050 -0.260 0.000 0.870 269 N CB -0.093 37.943 38.487 -0.753 0.000 0.979 269 N HN 0.290 nan 8.380 nan 0.000 0.431 270 L N -0.058 121.169 121.223 0.006 0.000 2.307 270 L HA 0.116 4.455 4.340 -0.002 0.000 0.211 270 L C 1.752 178.649 176.870 0.046 0.000 1.099 270 L CA 0.534 55.413 54.840 0.065 0.000 0.816 270 L CB -0.500 41.619 42.059 0.099 0.000 0.952 270 L HN 0.170 nan 8.230 nan 0.000 0.455 271 R N 0.542 121.054 120.500 0.019 0.000 3.750 271 R HA -0.315 4.024 4.340 -0.002 0.000 0.495 271 R C 1.584 177.901 176.300 0.029 0.000 0.241 271 R CA 1.598 57.707 56.100 0.016 0.000 1.551 271 R CB -2.636 27.667 30.300 0.006 0.000 0.956 271 R HN 0.420 nan 8.270 nan 0.000 0.584 272 G N 0.249 109.065 108.800 0.026 0.000 2.498 272 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.219 272 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.219 272 G C 1.222 176.146 174.900 0.040 0.000 1.119 272 G CA 1.193 46.309 45.100 0.027 0.000 0.766 272 G HN 0.811 nan 8.290 nan 0.000 0.552 273 E N 0.200 120.441 120.200 0.068 0.000 2.418 273 E HA -0.020 4.329 4.350 -0.002 0.000 0.197 273 E C 2.477 179.145 176.600 0.114 0.000 1.026 273 E CA 0.001 56.469 56.400 0.113 0.000 0.862 273 E CB -0.200 29.620 29.700 0.200 0.000 0.799 273 E HN 0.309 nan 8.360 nan 0.000 0.518 274 V N 2.058 122.023 119.914 0.084 0.000 2.568 274 V HA -0.232 3.886 4.120 -0.002 0.000 0.253 274 V C 1.149 177.268 176.094 0.041 0.000 1.072 274 V CA 1.865 64.209 62.300 0.073 0.000 1.084 274 V CB -0.200 31.657 31.823 0.055 0.000 0.676 274 V HN 0.108 nan 8.190 nan 0.000 0.469 275 D N -0.452 119.958 120.400 0.018 0.000 2.348 275 D HA -0.072 4.567 4.640 -0.002 0.000 0.216 275 D C 2.172 178.443 176.300 -0.048 0.000 0.970 275 D CA 0.736 54.730 54.000 -0.010 0.000 0.889 275 D CB -0.149 40.642 40.800 -0.014 0.000 0.912 275 D HN 0.493 nan 8.370 nan 0.000 0.524 276 R N 0.098 120.548 120.500 -0.083 0.000 2.300 276 R HA 0.119 4.458 4.340 -0.002 0.000 0.199 276 R C 0.311 176.527 176.300 -0.141 0.000 0.920 276 R CA -0.052 55.916 56.100 -0.219 0.000 1.046 276 R CB 0.701 30.659 30.300 -0.570 0.000 0.984 276 R HN -0.033 nan 8.270 nan 0.000 0.493 277 V N 2.207 122.120 119.914 -0.002 0.000 2.479 277 V HA -0.027 4.092 4.120 -0.002 0.000 0.281 277 V C 1.422 177.530 176.094 0.024 0.000 1.031 277 V CA 0.730 63.066 62.300 0.059 0.000 1.038 277 V CB 1.184 33.056 31.823 0.082 0.000 0.981 277 V HN 0.379 nan 8.190 nan 0.000 0.478 278 T N -0.058 114.512 114.554 0.027 0.000 2.990 278 T HA 0.196 4.545 4.350 -0.002 0.000 0.250 278 T C 0.523 175.238 174.700 0.026 0.000 1.041 278 T CA -0.011 62.099 62.100 0.016 0.000 1.010 278 T CB 0.345 69.215 68.868 0.003 0.000 1.003 278 T HN 0.515 nan 8.240 nan 0.000 0.499 279 S N 0.845 116.568 115.700 0.038 0.000 2.619 279 S HA 0.641 5.110 4.470 -0.002 0.000 0.280 279 S C -1.181 173.442 174.600 0.040 0.000 1.150 279 S CA -0.817 57.404 58.200 0.035 0.000 0.978 279 S CB 1.809 65.026 63.200 0.028 0.000 1.041 279 S HN 0.304 nan 8.310 nan 0.000 0.485 280 L N 3.455 124.703 121.223 0.043 0.000 2.313 280 L HA 0.608 4.947 4.340 -0.002 0.000 0.283 280 L C -1.025 175.877 176.870 0.054 0.000 1.013 280 L CA -0.524 54.344 54.840 0.046 0.000 0.816 280 L CB 1.117 43.218 42.059 0.069 0.000 1.236 280 L HN 0.628 nan 8.230 nan 0.000 0.419 281 I N 5.210 125.803 120.570 0.038 0.000 2.537 281 I HA 0.287 4.456 4.170 -0.002 0.000 0.276 281 I C -2.409 173.743 176.117 0.059 0.000 1.063 281 I CA -1.704 59.623 61.300 0.046 0.000 1.144 281 I CB 1.500 39.516 38.000 0.026 0.000 1.252 281 I HN 0.297 nan 8.210 nan 0.000 0.480 282 P HA 0.227 nan 4.420 nan 0.000 0.282 282 P C -0.425 176.941 177.300 0.110 0.000 1.262 282 P CA -0.176 63.031 63.100 0.177 0.000 0.773 282 P CB 1.217 33.107 31.700 0.317 0.000 0.879 283 V N 0.186 120.150 119.914 0.083 0.000 3.156 283 V HA 1.002 5.120 4.120 -0.002 0.000 0.311 283 V C 0.076 176.197 176.094 0.046 0.000 1.208 283 V CA -0.456 61.873 62.300 0.049 0.000 1.063 283 V CB 1.096 32.930 31.823 0.018 0.000 1.098 283 V HN 0.909 nan 8.190 nan 0.000 0.452 284 G N -0.544 108.265 108.800 0.016 0.000 2.781 284 G HA2 0.239 4.198 3.960 -0.002 0.000 0.683 284 G HA3 0.239 4.198 3.960 -0.002 0.000 0.683 284 G C 0.652 175.563 174.900 0.018 0.000 1.390 284 G CA -0.104 45.002 45.100 0.011 0.000 0.850 284 G HN 2.118 nan 8.290 nan 0.000 0.557 285 G N -0.162 108.645 108.800 0.011 0.000 2.442 285 G HA2 0.184 4.142 3.960 -0.002 0.000 0.219 285 G HA3 0.184 4.142 3.960 -0.002 0.000 0.219 285 G C 1.977 176.895 174.900 0.029 0.000 1.141 285 G CA 2.002 47.111 45.100 0.015 0.000 0.763 285 G HN 1.966 nan 8.290 nan 0.000 0.554 286 G N 0.435 109.263 108.800 0.047 0.000 2.432 286 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.219 286 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.219 286 G C 2.041 176.970 174.900 0.048 0.000 1.135 286 G CA 1.307 46.439 45.100 0.053 0.000 0.767 286 G HN 0.421 nan 8.290 nan 0.000 0.550 287 S N 0.528 116.270 115.700 0.070 0.000 2.447 287 S HA -0.102 4.367 4.470 -0.002 0.000 0.233 287 S C 2.058 176.659 174.600 0.001 0.000 1.006 287 S CA 0.952 59.187 58.200 0.058 0.000 0.957 287 S CB -0.313 62.956 63.200 0.114 0.000 0.773 287 S HN 0.584 nan 8.310 nan 0.000 0.507 288 N N 0.977 119.682 118.700 0.008 0.000 2.205 288 N HA -0.046 4.692 4.740 -0.002 0.000 0.186 288 N C 1.406 176.904 175.510 -0.021 0.000 1.015 288 N CA 1.006 54.055 53.050 -0.002 0.000 0.862 288 N CB -0.146 38.346 38.487 0.008 0.000 0.986 288 N HN 0.339 nan 8.380 nan 0.000 0.429 289 L N -0.289 120.917 121.223 -0.029 0.000 2.253 289 L HA 0.155 4.494 4.340 -0.002 0.000 0.205 289 L C 1.489 178.306 176.870 -0.088 0.000 1.078 289 L CA 0.642 55.455 54.840 -0.045 0.000 0.805 289 L CB 0.099 42.139 42.059 -0.032 0.000 0.963 289 L HN 0.266 nan 8.230 nan 0.000 0.459 290 I N -5.862 114.622 120.570 -0.143 0.000 4.541 290 I HA 0.367 4.536 4.170 -0.002 0.000 0.337 290 I C 1.772 177.565 176.117 -0.540 0.000 1.338 290 I CA 0.102 61.237 61.300 -0.275 0.000 1.244 290 I CB -0.133 37.716 38.000 -0.251 0.000 1.417 290 I HN -0.071 nan 8.210 nan 0.000 0.501 291 G N 1.716 110.289 108.800 -0.378 0.000 2.469 291 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.219 291 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.219 291 G C 1.052 175.740 174.900 -0.354 0.000 1.150 291 G CA 1.542 46.415 45.100 -0.378 0.000 0.763 291 G HN 0.358 nan 8.290 nan 0.000 0.561 292 D N 0.224 120.490 120.400 -0.224 0.000 2.182 292 D HA -0.061 4.578 4.640 -0.002 0.000 0.201 292 D C 2.584 178.795 176.300 -0.149 0.000 0.986 292 D CA 0.402 54.324 54.000 -0.129 0.000 0.847 292 D CB -0.130 40.619 40.800 -0.086 0.000 0.942 292 D HN 0.095 nan 8.370 nan 0.000 0.467 293 R N 0.046 120.382 120.500 -0.274 0.000 2.193 293 R HA -0.077 4.262 4.340 -0.002 0.000 0.229 293 R C 1.743 177.993 176.300 -0.084 0.000 1.110 293 R CA 0.340 56.318 56.100 -0.204 0.000 0.988 293 R CB -0.595 29.553 30.300 -0.254 0.000 0.871 293 R HN 0.298 nan 8.270 nan 0.000 0.458 294 F N 0.830 120.790 119.950 0.015 0.000 2.661 294 F HA 0.006 4.531 4.527 -0.003 0.000 0.298 294 F C 2.200 178.012 175.800 0.019 0.000 1.137 294 F CA -0.012 57.999 58.000 0.019 0.000 1.454 294 F CB -0.618 38.393 39.000 0.018 0.000 1.103 294 F HN 0.114 nan 8.300 nan 0.000 0.577 295 E N 1.251 121.542 120.200 0.153 0.000 2.219 295 E HA -0.270 4.079 4.350 -0.002 0.000 0.198 295 E C 2.070 178.721 176.600 0.085 0.000 0.998 295 E CA 1.504 57.963 56.400 0.098 0.000 0.818 295 E CB -0.144 29.588 29.700 0.054 0.000 0.741 295 E HN 0.662 nan 8.360 nan 0.000 0.477 296 E N 0.259 120.511 120.200 0.087 0.000 2.268 296 E HA -0.186 4.163 4.350 -0.002 0.000 0.195 296 E C 1.928 178.572 176.600 0.074 0.000 0.995 296 E CA 0.937 57.378 56.400 0.069 0.000 0.836 296 E CB -0.305 29.431 29.700 0.060 0.000 0.763 296 E HN 0.399 nan 8.360 nan 0.000 0.491 297 I N 1.429 122.057 120.570 0.097 0.000 2.226 297 I HA -0.149 4.019 4.170 -0.002 0.000 0.245 297 I C 1.224 177.378 176.117 0.060 0.000 1.100 297 I CA 1.214 62.560 61.300 0.078 0.000 1.374 297 I CB -0.023 38.024 38.000 0.079 0.000 1.057 297 I HN 0.204 nan 8.210 nan 0.000 0.413 298 A N 0.619 123.476 122.820 0.061 0.000 3.005 298 A HA 0.508 4.827 4.320 -0.002 0.000 0.308 298 A C -2.645 174.964 177.584 0.042 0.000 1.173 298 A CA -1.061 51.004 52.037 0.047 0.000 0.796 298 A CB -0.091 18.937 19.000 0.046 0.000 1.325 298 A HN -0.127 nan 8.150 nan 0.000 0.467 299 P HA 0.268 nan 4.420 nan 0.000 0.264 299 P C 1.257 178.572 177.300 0.025 0.000 1.183 299 P CA 2.387 65.505 63.100 0.031 0.000 0.763 299 P CB 0.761 32.476 31.700 0.024 0.000 0.807 300 G N 2.214 111.029 108.800 0.024 0.000 2.176 300 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.253 300 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.253 300 G C 0.735 175.648 174.900 0.021 0.000 0.979 300 G CA 0.547 45.658 45.100 0.019 0.000 0.641 300 G HN 0.652 nan 8.290 nan 0.000 0.530 301 T N -1.957 112.615 114.554 0.029 0.000 3.054 301 T HA 0.577 4.926 4.350 -0.002 0.000 0.255 301 T C 0.891 175.613 174.700 0.037 0.000 1.035 301 T CA 0.433 62.551 62.100 0.030 0.000 0.941 301 T CB 0.607 69.495 68.868 0.034 0.000 1.026 301 T HN 0.856 nan 8.240 nan 0.000 0.533 302 L N 3.141 124.389 121.223 0.042 0.000 2.462 302 L HA 0.432 4.771 4.340 -0.002 0.000 0.272 302 L C -0.575 176.319 176.870 0.040 0.000 1.166 302 L CA -0.070 54.801 54.840 0.051 0.000 0.880 302 L CB 0.671 42.762 42.059 0.054 0.000 1.142 302 L HN 0.077 nan 8.230 nan 0.000 0.473 303 V N 6.018 125.958 119.914 0.044 0.000 2.347 303 V HA 0.370 4.489 4.120 -0.002 0.000 0.280 303 V C 0.047 176.167 176.094 0.042 0.000 1.021 303 V CA -0.777 61.544 62.300 0.034 0.000 0.847 303 V CB 1.076 32.917 31.823 0.029 0.000 0.990 303 V HN 0.661 nan 8.190 nan 0.000 0.444 304 K N 4.773 125.194 120.400 0.036 0.000 2.240 304 K HA 0.523 4.842 4.320 -0.002 0.000 0.271 304 K C -0.848 175.777 176.600 0.041 0.000 1.018 304 K CA -0.780 55.531 56.287 0.039 0.000 0.874 304 K CB 1.556 34.074 32.500 0.029 0.000 1.098 304 K HN 0.394 nan 8.250 nan 0.000 0.458 305 I N 3.404 124.005 120.570 0.053 0.000 2.529 305 I HA 0.012 4.181 4.170 -0.002 0.000 0.284 305 I C 1.019 177.174 176.117 0.063 0.000 1.082 305 I CA -0.093 61.248 61.300 0.067 0.000 1.406 305 I CB 0.302 38.354 38.000 0.087 0.000 1.405 305 I HN 0.534 nan 8.210 nan 0.000 0.548 306 K N 7.889 128.330 120.400 0.067 0.000 2.550 306 K HA 0.017 4.335 4.320 -0.002 0.000 0.280 306 K C -1.883 174.760 176.600 0.072 0.000 0.987 306 K CA -0.353 55.972 56.287 0.063 0.000 1.048 306 K CB -1.313 31.227 32.500 0.067 0.000 0.879 306 K HN 0.568 nan 8.250 nan 0.000 0.491 307 P HA -0.198 nan 4.420 nan 0.000 0.217 307 P C 1.512 178.864 177.300 0.086 0.000 1.148 307 P CA 1.908 65.046 63.100 0.063 0.000 0.834 307 P CB 0.155 31.884 31.700 0.048 0.000 0.783 308 E N -0.348 119.900 120.200 0.081 0.000 2.455 308 E HA -0.199 4.150 4.350 -0.002 0.000 0.202 308 E C 1.233 177.910 176.600 0.129 0.000 1.045 308 E CA 1.532 57.984 56.400 0.087 0.000 0.872 308 E CB -1.143 28.588 29.700 0.053 0.000 0.792 308 E HN 0.327 nan 8.360 nan 0.000 0.542 309 D N -1.821 118.668 120.400 0.148 0.000 2.486 309 D HA 0.201 4.840 4.640 -0.002 0.000 0.243 309 D C 1.828 178.218 176.300 0.150 0.000 1.146 309 D CA -0.336 53.766 54.000 0.169 0.000 0.821 309 D CB 0.106 41.019 40.800 0.188 0.000 1.201 309 D HN 0.335 nan 8.370 nan 0.000 0.525 310 L N 0.779 122.066 121.223 0.106 0.000 2.043 310 L HA -0.187 4.152 4.340 -0.002 0.000 0.212 310 L C 2.117 178.979 176.870 -0.014 0.000 1.075 310 L CA 1.335 56.206 54.840 0.051 0.000 0.752 310 L CB -0.075 42.006 42.059 0.037 0.000 0.891 310 L HN 0.019 nan 8.230 nan 0.000 0.432 311 Q N -1.567 118.191 119.800 -0.071 0.000 2.389 311 Q HA -0.043 4.296 4.340 -0.002 0.000 0.204 311 Q C 1.451 177.193 176.000 -0.431 0.000 0.944 311 Q CA 0.919 56.553 55.803 -0.281 0.000 0.908 311 Q CB 0.335 28.817 28.738 -0.427 0.000 1.002 311 Q HN 0.468 nan 8.270 nan 0.000 0.493 312 F N -0.817 119.070 119.950 -0.104 0.000 2.704 312 F HA 0.277 4.803 4.527 -0.002 0.000 0.304 312 F C 1.917 177.557 175.800 -0.267 0.000 1.094 312 F CA 0.046 57.944 58.000 -0.169 0.000 1.275 312 F CB 0.037 38.935 39.000 -0.170 0.000 1.073 312 F HN -0.049 nan 8.300 nan 0.000 0.586 313 A N 0.705 123.478 122.820 -0.078 0.000 1.908 313 A HA -0.250 4.069 4.320 -0.002 0.000 0.218 313 A C 1.949 179.385 177.584 -0.246 0.000 1.181 313 A CA 2.377 54.320 52.037 -0.158 0.000 0.627 313 A CB -0.956 18.055 19.000 0.018 0.000 0.818 313 A HN 0.440 nan 8.150 nan 0.000 0.445 314 N N -0.065 118.458 118.700 -0.294 0.000 2.084 314 N HA -0.056 4.683 4.740 -0.002 0.000 0.190 314 N C 1.966 176.921 175.510 -0.925 0.000 1.030 314 N CA 1.308 53.982 53.050 -0.628 0.000 0.849 314 N CB -0.295 37.843 38.487 -0.581 0.000 1.012 314 N HN 0.479 nan 8.380 nan 0.000 0.423 315 A N 0.926 123.450 122.820 -0.493 0.000 1.940 315 A HA -0.127 4.192 4.320 -0.002 0.000 0.219 315 A C 2.127 179.620 177.584 -0.150 0.000 1.176 315 A CA 1.163 53.077 52.037 -0.204 0.000 0.631 315 A CB -0.778 18.234 19.000 0.019 0.000 0.814 315 A HN 0.207 nan 8.150 nan 0.000 0.446 316 L N -0.867 120.211 121.223 -0.242 0.000 2.056 316 L HA -0.106 4.232 4.340 -0.002 0.000 0.207 316 L C 2.836 179.634 176.870 -0.119 0.000 1.078 316 L CA 1.124 55.799 54.840 -0.276 0.000 0.749 316 L CB -0.699 40.898 42.059 -0.770 0.000 0.901 316 L HN 0.482 nan 8.230 nan 0.000 0.433 317 G N -1.192 107.531 108.800 -0.129 0.000 2.408 317 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.217 317 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.217 317 G C 1.297 176.260 174.900 0.105 0.000 1.150 317 G CA 0.401 45.511 45.100 0.016 0.000 0.776 317 G HN 0.218 nan 8.290 nan 0.000 0.542 318 Y N 0.529 120.852 120.300 0.038 0.000 2.181 318 Y HA -0.016 4.533 4.550 -0.002 0.000 0.288 318 Y C 2.782 178.704 175.900 0.036 0.000 1.146 318 Y CA 0.834 58.958 58.100 0.040 0.000 1.164 318 Y CB -0.702 37.778 38.460 0.034 0.000 0.982 318 Y HN 0.133 nan 8.280 nan 0.000 0.515 319 R N 0.424 121.032 120.500 0.180 0.000 2.066 319 R HA -0.143 4.195 4.340 -0.002 0.000 0.232 319 R C 1.611 177.968 176.300 0.095 0.000 1.131 319 R CA 1.666 57.833 56.100 0.111 0.000 0.955 319 R CB -0.227 30.112 30.300 0.065 0.000 0.851 319 R HN 0.222 nan 8.270 nan 0.000 0.432 320 D N 0.512 120.969 120.400 0.095 0.000 2.116 320 D HA -0.181 4.458 4.640 -0.002 0.000 0.193 320 D C 1.712 178.065 176.300 0.088 0.000 0.998 320 D CA 1.759 55.813 54.000 0.091 0.000 0.836 320 D CB -0.329 40.536 40.800 0.109 0.000 0.951 320 D HN 0.370 nan 8.370 nan 0.000 0.449 321 A N 0.771 123.656 122.820 0.110 0.000 1.902 321 A HA -0.046 4.273 4.320 -0.002 0.000 0.217 321 A C 2.298 179.931 177.584 0.080 0.000 1.181 321 A CA 2.336 54.433 52.037 0.099 0.000 0.623 321 A CB -0.721 18.354 19.000 0.126 0.000 0.818 321 A HN 0.250 nan 8.150 nan 0.000 0.443 322 A N -0.729 122.141 122.820 0.083 0.000 1.873 322 A HA 0.087 4.405 4.320 -0.002 0.000 0.215 322 A C 2.180 179.795 177.584 0.051 0.000 1.186 322 A CA 2.385 54.459 52.037 0.061 0.000 0.616 322 A CB -1.172 17.864 19.000 0.059 0.000 0.823 322 A HN 0.754 nan 8.150 nan 0.000 0.442 323 E N -0.648 119.584 120.200 0.053 0.000 2.070 323 E HA -0.256 4.093 4.350 -0.002 0.000 0.197 323 E C 2.181 178.804 176.600 0.039 0.000 1.004 323 E CA 2.657 59.083 56.400 0.044 0.000 0.805 323 E CB -1.359 28.367 29.700 0.045 0.000 0.744 323 E HN 0.904 nan 8.360 nan 0.000 0.451 324 R N 0.574 121.101 120.500 0.044 0.000 2.346 324 R HA 0.332 4.671 4.340 -0.002 0.000 0.199 324 R C 1.716 178.037 176.300 0.035 0.000 1.015 324 R CA 0.800 56.923 56.100 0.038 0.000 1.058 324 R CB -0.976 29.349 30.300 0.041 0.000 0.921 324 R HN 0.386 nan 8.270 nan 0.000 0.475 325 S N 0.000 115.722 115.700 0.036 0.000 2.498 325 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 325 S CA 0.000 58.219 58.200 0.032 0.000 1.107 325 S CB 0.000 63.220 63.200 0.033 0.000 0.593 325 S HN 0.000 nan 8.310 nan 0.000 0.517