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 3a9t_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKDPRYVGNL PKIGIRPTID GRRKGVRESL EETTMNMAKA VAKLLEENVF DATA SEQUENCE YYNGQPVECV IADTCIGGVK EAAEAAEKFA REGVGVSITV TPCWCYGTET DATA SEQUENCE MDMDPHIPKA VWGFNGTERP GAVYLAAVLA GYNQKGLPAF GIYGKDVQDA DATA SEQUENCE GDTNIPEDVK EKLIRFAKAG LAVAMMKGKS YLSIGSVSMG IAGSVVQEDF DATA SEQUENCE FQNYLGMRNE YVDMSEFVRR IELGIYDKEE YERALKWVKE NCKVGPDNNR DATA SEQUENCE DGFKRTEEQK EKDWEISVKM ALIARDLMVG NKKLEEMGYG EEALGRNAIV DATA SEQUENCE AGFQGQRQWT DYFPNGDFME TILNSSFDWN GKRAPYIFAT ENDNLNGISM DATA SEQUENCE LFGYLLTNTA QIFADVRTYW SPEAVKRVTG YTLEGRAANG IIHLINSGAA DATA SEQUENCE ALDGTGEQTK DGKPVIKPYY ELTDEDIKKC LEATQFRPAS TEYFRGGGYS DATA SEQUENCE TDFLTKGGMP VTISRLNIVK GLGPVLQIAE GYTVDLPEEV HDVLDKRTDP DATA SEQUENCE TWPTTWFVPN LTGEGAFKDV YSVMNNWGAN HCSISYGHIG ADLITLASIL DATA SEQUENCE RIPVNMHNVP EEKIFRPDAW SMFGTKDLEG ADYRACKKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.507 177.584 -0.128 0.000 1.274 2 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 2 A CB 0.000 18.942 19.000 -0.096 0.000 0.831 3 K N 1.374 121.719 120.400 -0.092 0.000 2.249 3 K HA 0.340 4.695 4.320 0.058 0.000 0.280 3 K C -0.299 176.244 176.600 -0.095 0.000 1.033 3 K CA -0.094 56.148 56.287 -0.074 0.000 0.946 3 K CB 0.814 33.288 32.500 -0.044 0.000 1.005 3 K HN 0.634 nan 8.250 nan 0.000 0.469 4 D N 5.830 126.199 120.400 -0.052 0.000 2.371 4 D HA 0.036 4.711 4.640 0.058 0.000 0.256 4 D C -1.501 174.799 176.300 -0.001 0.000 1.193 4 D CA -1.792 52.210 54.000 0.005 0.000 0.881 4 D CB 1.218 42.103 40.800 0.141 0.000 1.143 4 D HN 0.413 nan 8.370 nan 0.000 0.473 5 P HA -0.112 nan 4.420 nan 0.000 0.220 5 P C 0.863 178.116 177.300 -0.079 0.000 1.148 5 P CA 1.013 64.081 63.100 -0.053 0.000 0.803 5 P CB 0.581 32.233 31.700 -0.079 0.000 0.782 6 R N -2.486 117.927 120.500 -0.146 0.000 2.257 6 R HA 0.186 4.560 4.340 0.058 0.000 0.195 6 R C 0.612 176.539 176.300 -0.622 0.000 0.921 6 R CA 0.213 56.041 56.100 -0.455 0.000 1.069 6 R CB 0.126 29.968 30.300 -0.764 0.000 1.115 6 R HN 0.249 nan 8.270 nan 0.000 0.571 7 Y N 0.120 120.480 120.300 0.100 0.000 2.496 7 Y HA 0.326 4.912 4.550 0.060 0.000 0.331 7 Y C 0.559 176.484 175.900 0.041 0.000 1.140 7 Y CA -1.384 56.752 58.100 0.059 0.000 1.166 7 Y CB 0.913 39.406 38.460 0.054 0.000 1.249 7 Y HN -0.354 nan 8.280 nan 0.000 0.479 8 V N 2.184 122.206 119.914 0.180 0.000 2.788 8 V HA 0.308 4.462 4.120 0.058 0.000 0.307 8 V C 0.813 176.962 176.094 0.092 0.000 1.069 8 V CA 1.050 63.410 62.300 0.101 0.000 1.173 8 V CB -0.117 31.755 31.823 0.082 0.000 0.925 8 V HN 1.093 nan 8.190 nan 0.000 0.492 9 G N 4.686 113.519 108.800 0.055 0.000 2.681 9 G HA2 -0.174 3.821 3.960 0.058 0.000 0.220 9 G HA3 -0.174 3.821 3.960 0.058 0.000 0.220 9 G C -0.502 174.414 174.900 0.027 0.000 1.353 9 G CA -0.157 44.966 45.100 0.040 0.000 0.872 9 G HN 0.756 nan 8.290 nan 0.000 0.557 10 N N -1.007 117.698 118.700 0.008 0.000 2.563 10 N HA 0.665 5.440 4.740 0.058 0.000 0.288 10 N C 0.169 175.646 175.510 -0.056 0.000 1.246 10 N CA -0.648 52.383 53.050 -0.032 0.000 0.946 10 N CB 0.843 39.306 38.487 -0.039 0.000 1.213 10 N HN 0.571 nan 8.380 nan 0.000 0.578 11 L N 1.375 122.495 121.223 -0.172 0.000 2.371 11 L HA 0.355 4.729 4.340 0.058 0.000 0.272 11 L C -1.972 174.816 176.870 -0.137 0.000 1.124 11 L CA -1.530 53.142 54.840 -0.280 0.000 0.816 11 L CB 0.515 42.028 42.059 -0.911 0.000 1.129 11 L HN 0.240 nan 8.230 nan 0.000 0.448 12 P HA 0.092 nan 4.420 nan 0.000 0.266 12 P C -1.116 176.259 177.300 0.125 0.000 1.195 12 P CA 0.054 63.190 63.100 0.060 0.000 0.768 12 P CB 0.511 32.255 31.700 0.073 0.000 0.838 13 K N 2.077 122.505 120.400 0.047 0.000 2.221 13 K HA 0.568 4.923 4.320 0.058 0.000 0.243 13 K C -0.275 176.282 176.600 -0.072 0.000 0.968 13 K CA -0.843 55.455 56.287 0.018 0.000 0.846 13 K CB 1.559 34.046 32.500 -0.022 0.000 1.141 13 K HN 0.367 nan 8.250 nan 0.000 0.434 14 I N 1.305 121.809 120.570 -0.110 0.000 2.336 14 I HA 0.269 4.474 4.170 0.058 0.000 0.292 14 I C 0.451 176.408 176.117 -0.266 0.000 0.991 14 I CA -0.557 60.652 61.300 -0.152 0.000 1.227 14 I CB 1.682 39.613 38.000 -0.115 0.000 1.366 14 I HN 0.622 nan 8.210 nan 0.000 0.466 15 G N 7.162 115.709 108.800 -0.421 0.000 2.356 15 G HA2 0.626 4.620 3.960 0.058 0.000 0.322 15 G HA3 0.626 4.620 3.960 0.058 0.000 0.322 15 G C -0.563 174.182 174.900 -0.258 0.000 1.125 15 G CA -0.407 44.176 45.100 -0.862 0.000 0.885 15 G HN 0.353 nan 8.290 nan 0.000 0.467 16 I N 1.612 122.170 120.570 -0.019 0.000 2.354 16 I HA 0.390 4.595 4.170 0.058 0.000 0.292 16 I C 0.051 176.376 176.117 0.348 0.000 0.989 16 I CA -0.803 60.603 61.300 0.178 0.000 1.188 16 I CB 1.639 39.712 38.000 0.121 0.000 1.342 16 I HN 0.431 nan 8.210 nan 0.000 0.457 17 R N 6.805 127.476 120.500 0.286 0.000 2.275 17 R HA 0.413 4.788 4.340 0.058 0.000 0.326 17 R C -2.551 173.803 176.300 0.089 0.000 0.973 17 R CA -1.582 54.639 56.100 0.201 0.000 0.854 17 R CB 1.096 31.512 30.300 0.193 0.000 1.156 17 R HN 0.291 nan 8.270 nan 0.000 0.487 18 P HA 0.049 nan 4.420 nan 0.000 0.274 18 P C -0.360 176.875 177.300 -0.108 0.000 1.504 18 P CA -0.360 62.718 63.100 -0.036 0.000 1.011 18 P CB 0.978 32.659 31.700 -0.033 0.000 1.366 19 T N 2.000 116.455 114.554 -0.166 0.000 2.909 19 T HA 0.658 5.043 4.350 0.058 0.000 0.289 19 T C -0.013 174.465 174.700 -0.371 0.000 1.005 19 T CA -0.558 61.362 62.100 -0.300 0.000 1.084 19 T CB 0.924 69.521 68.868 -0.451 0.000 0.975 19 T HN 0.223 nan 8.240 nan 0.000 0.509 20 I N 0.220 120.554 120.570 -0.394 0.000 3.191 20 I HA 0.360 4.565 4.170 0.058 0.000 0.313 20 I C -1.203 174.642 176.117 -0.453 0.000 1.193 20 I CA -1.105 59.980 61.300 -0.358 0.000 0.968 20 I CB 2.406 40.265 38.000 -0.235 0.000 1.262 20 I HN 0.694 nan 8.210 nan 0.000 0.456 21 D N 2.462 122.650 120.400 -0.352 0.000 2.343 21 D HA 0.155 4.829 4.640 0.058 0.000 0.255 21 D C 0.884 176.999 176.300 -0.309 0.000 1.187 21 D CA 0.335 54.111 54.000 -0.374 0.000 0.875 21 D CB 1.864 42.610 40.800 -0.091 0.000 1.136 21 D HN 0.744 nan 8.370 nan 0.000 0.469 22 G N 4.236 112.756 108.800 -0.467 0.000 2.509 22 G HA2 -0.189 3.805 3.960 0.058 0.000 0.218 22 G HA3 -0.189 3.805 3.960 0.058 0.000 0.218 22 G C 0.964 175.889 174.900 0.041 0.000 1.124 22 G CA -0.035 44.978 45.100 -0.145 0.000 0.776 22 G HN 0.460 nan 8.290 nan 0.000 0.547 23 R N 1.092 121.665 120.500 0.121 0.000 2.446 23 R HA 0.207 4.582 4.340 0.058 0.000 0.314 23 R C 0.797 177.128 176.300 0.052 0.000 1.003 23 R CA 0.119 56.292 56.100 0.122 0.000 1.018 23 R CB 0.422 30.817 30.300 0.158 0.000 0.945 23 R HN 0.321 nan 8.270 nan 0.000 0.419 24 R N 1.921 122.445 120.500 0.040 0.000 2.562 24 R HA 0.232 4.606 4.340 0.058 0.000 0.217 24 R C 0.381 176.693 176.300 0.021 0.000 1.234 24 R CA -0.814 55.297 56.100 0.018 0.000 1.027 24 R CB 0.289 30.596 30.300 0.012 0.000 1.525 24 R HN 0.416 nan 8.270 nan 0.000 0.527 25 K N -0.869 119.539 120.400 0.013 0.000 3.446 25 K HA -0.213 4.142 4.320 0.058 0.000 0.312 25 K C 0.539 177.146 176.600 0.011 0.000 1.329 25 K CA 1.127 57.421 56.287 0.012 0.000 0.935 25 K CB -1.503 31.007 32.500 0.016 0.000 1.281 25 K HN 1.056 nan 8.250 nan 0.000 0.457 26 G N -1.417 107.388 108.800 0.008 0.000 4.077 26 G HA2 -0.193 3.802 3.960 0.058 0.000 0.199 26 G HA3 -0.193 3.802 3.960 0.058 0.000 0.199 26 G C 0.744 175.647 174.900 0.004 0.000 1.302 26 G CA 0.045 45.148 45.100 0.006 0.000 0.918 26 G HN 0.012 nan 8.290 nan 0.000 0.369 27 V N 2.205 122.126 119.914 0.012 0.000 2.216 27 V HA -0.082 4.073 4.120 0.058 0.000 0.243 27 V C 2.679 178.766 176.094 -0.013 0.000 1.044 27 V CA 2.820 65.126 62.300 0.009 0.000 0.995 27 V CB -0.673 31.170 31.823 0.033 0.000 0.633 27 V HN 0.455 nan 8.190 nan 0.000 0.446 28 R N 0.131 120.619 120.500 -0.020 0.000 2.091 28 R HA -0.235 4.140 4.340 0.058 0.000 0.238 28 R C 2.225 178.500 176.300 -0.043 0.000 1.136 28 R CA 2.087 58.159 56.100 -0.046 0.000 0.959 28 R CB -0.270 29.999 30.300 -0.051 0.000 0.856 28 R HN 0.580 nan 8.270 nan 0.000 0.437 29 E N 0.115 120.298 120.200 -0.028 0.000 2.171 29 E HA -0.164 4.220 4.350 0.058 0.000 0.197 29 E C 1.753 178.335 176.600 -0.030 0.000 0.997 29 E CA 1.831 58.216 56.400 -0.026 0.000 0.810 29 E CB 0.012 29.702 29.700 -0.017 0.000 0.738 29 E HN 0.494 nan 8.360 nan 0.000 0.467 30 S N -0.875 114.807 115.700 -0.029 0.000 2.575 30 S HA 0.144 4.649 4.470 0.058 0.000 0.215 30 S C 1.393 175.964 174.600 -0.048 0.000 0.966 30 S CA -0.002 58.179 58.200 -0.032 0.000 0.911 30 S CB 0.215 63.402 63.200 -0.022 0.000 0.780 30 S HN 0.152 nan 8.310 nan 0.000 0.514 31 L N 0.082 121.269 121.223 -0.060 0.000 2.817 31 L HA 0.377 4.752 4.340 0.058 0.000 0.248 31 L C 2.166 178.979 176.870 -0.095 0.000 1.133 31 L CA 0.087 54.877 54.840 -0.084 0.000 0.935 31 L CB 0.037 42.040 42.059 -0.093 0.000 1.266 31 L HN 0.206 nan 8.230 nan 0.000 0.535 32 E N 0.907 121.060 120.200 -0.078 0.000 2.058 32 E HA -0.292 4.093 4.350 0.058 0.000 0.194 32 E C 1.806 178.363 176.600 -0.072 0.000 0.997 32 E CA 1.651 58.006 56.400 -0.075 0.000 0.801 32 E CB 0.119 29.784 29.700 -0.058 0.000 0.746 32 E HN 0.398 nan 8.360 nan 0.000 0.450 33 E N 0.080 120.243 120.200 -0.063 0.000 2.038 33 E HA -0.194 4.191 4.350 0.058 0.000 0.195 33 E C 1.977 178.531 176.600 -0.076 0.000 1.000 33 E CA 1.767 58.133 56.400 -0.058 0.000 0.803 33 E CB 0.066 29.737 29.700 -0.048 0.000 0.750 33 E HN 0.145 nan 8.360 nan 0.000 0.448 34 T N 0.234 114.727 114.554 -0.102 0.000 2.720 34 T HA -0.140 4.245 4.350 0.058 0.000 0.268 34 T C 1.881 176.479 174.700 -0.170 0.000 1.037 34 T CA 1.821 63.832 62.100 -0.148 0.000 1.144 34 T CB -0.495 68.259 68.868 -0.190 0.000 0.864 34 T HN 0.268 nan 8.240 nan 0.000 0.444 35 T N 2.507 116.968 114.554 -0.155 0.000 2.674 35 T HA -0.022 4.362 4.350 0.058 0.000 0.265 35 T C 2.059 176.698 174.700 -0.102 0.000 1.039 35 T CA 0.915 62.922 62.100 -0.155 0.000 1.150 35 T CB -0.291 68.489 68.868 -0.147 0.000 0.864 35 T HN 0.135 nan 8.240 nan 0.000 0.427 36 M N 1.763 121.320 119.600 -0.072 0.000 2.149 36 M HA -0.089 4.426 4.480 0.058 0.000 0.261 36 M C 1.967 178.254 176.300 -0.022 0.000 1.064 36 M CA 1.354 56.633 55.300 -0.036 0.000 1.102 36 M CB -1.460 31.122 32.600 -0.030 0.000 1.369 36 M HN 0.380 nan 8.290 nan 0.000 0.408 37 N N -0.509 118.167 118.700 -0.040 0.000 2.223 37 N HA -0.125 4.649 4.740 0.058 0.000 0.185 37 N C 1.760 177.275 175.510 0.008 0.000 1.016 37 N CA 1.010 54.047 53.050 -0.020 0.000 0.863 37 N CB -0.030 38.432 38.487 -0.041 0.000 0.983 37 N HN 0.348 nan 8.380 nan 0.000 0.429 38 M N 0.625 120.211 119.600 -0.024 0.000 2.099 38 M HA -0.107 4.407 4.480 0.058 0.000 0.262 38 M C 2.462 178.844 176.300 0.138 0.000 1.067 38 M CA 1.174 56.498 55.300 0.040 0.000 1.124 38 M CB -0.236 32.276 32.600 -0.146 0.000 1.353 38 M HN 0.217 nan 8.290 nan 0.000 0.410 39 A N 0.698 123.562 122.820 0.073 0.000 1.883 39 A HA -0.211 4.143 4.320 0.058 0.000 0.217 39 A C 2.071 179.707 177.584 0.087 0.000 1.186 39 A CA 1.942 54.036 52.037 0.095 0.000 0.624 39 A CB -0.612 18.426 19.000 0.063 0.000 0.822 39 A HN 0.434 nan 8.150 nan 0.000 0.444 40 K N -0.387 120.049 120.400 0.059 0.000 2.057 40 K HA -0.074 4.280 4.320 0.058 0.000 0.207 40 K C 2.294 178.928 176.600 0.056 0.000 1.049 40 K CA 1.158 57.471 56.287 0.045 0.000 0.931 40 K CB -0.341 32.176 32.500 0.028 0.000 0.714 40 K HN 0.457 nan 8.250 nan 0.000 0.440 41 A N 0.933 123.806 122.820 0.088 0.000 1.902 41 A HA -0.116 4.239 4.320 0.058 0.000 0.217 41 A C 2.358 179.998 177.584 0.094 0.000 1.181 41 A CA 1.365 53.463 52.037 0.102 0.000 0.623 41 A CB -0.580 18.518 19.000 0.164 0.000 0.818 41 A HN 0.076 nan 8.150 nan 0.000 0.443 42 V N -0.271 119.728 119.914 0.143 0.000 2.427 42 V HA -0.201 3.953 4.120 0.058 0.000 0.248 42 V C 3.019 179.133 176.094 0.034 0.000 1.051 42 V CA 1.792 64.154 62.300 0.104 0.000 1.048 42 V CB -1.082 30.858 31.823 0.194 0.000 0.666 42 V HN 0.613 nan 8.190 nan 0.000 0.456 43 A N -0.034 122.805 122.820 0.032 0.000 1.873 43 A HA -0.252 4.103 4.320 0.058 0.000 0.215 43 A C 2.330 179.891 177.584 -0.039 0.000 1.186 43 A CA 2.132 54.162 52.037 -0.012 0.000 0.616 43 A CB -0.474 18.524 19.000 -0.003 0.000 0.823 43 A HN 0.519 nan 8.150 nan 0.000 0.442 44 K N -0.613 119.776 120.400 -0.019 0.000 2.057 44 K HA -0.157 4.198 4.320 0.058 0.000 0.207 44 K C 1.926 178.496 176.600 -0.049 0.000 1.049 44 K CA 1.593 57.861 56.287 -0.031 0.000 0.931 44 K CB -0.319 32.176 32.500 -0.007 0.000 0.714 44 K HN 0.342 nan 8.250 nan 0.000 0.440 45 L N 1.434 122.632 121.223 -0.041 0.000 1.994 45 L HA -0.155 4.219 4.340 0.058 0.000 0.208 45 L C 1.980 178.793 176.870 -0.096 0.000 1.071 45 L CA 1.598 56.402 54.840 -0.059 0.000 0.745 45 L CB -0.357 41.664 42.059 -0.062 0.000 0.892 45 L HN 0.229 nan 8.230 nan 0.000 0.431 46 L N -0.653 120.504 121.223 -0.110 0.000 2.046 46 L HA -0.196 4.179 4.340 0.058 0.000 0.208 46 L C 2.483 179.188 176.870 -0.274 0.000 1.077 46 L CA 1.526 56.265 54.840 -0.168 0.000 0.747 46 L CB -0.702 41.271 42.059 -0.143 0.000 0.896 46 L HN 0.371 nan 8.230 nan 0.000 0.432 47 E N 0.090 120.143 120.200 -0.245 0.000 2.268 47 E HA -0.194 4.191 4.350 0.058 0.000 0.195 47 E C 1.625 177.995 176.600 -0.384 0.000 0.995 47 E CA 0.889 57.094 56.400 -0.325 0.000 0.836 47 E CB 0.023 29.605 29.700 -0.196 0.000 0.763 47 E HN 0.597 nan 8.360 nan 0.000 0.491 48 E N 0.002 120.064 120.200 -0.230 0.000 2.447 48 E HA 0.078 4.462 4.350 0.058 0.000 0.195 48 E C 1.172 177.769 176.600 -0.006 0.000 1.028 48 E CA 0.083 56.431 56.400 -0.087 0.000 0.876 48 E CB 0.327 30.017 29.700 -0.017 0.000 0.885 48 E HN 0.174 nan 8.360 nan 0.000 0.500 49 N N 0.072 118.677 118.700 -0.158 0.000 2.239 49 N HA 0.078 4.853 4.740 0.058 0.000 0.208 49 N C -0.425 175.067 175.510 -0.031 0.000 1.200 49 N CA 0.257 53.319 53.050 0.020 0.000 0.895 49 N CB 1.931 40.408 38.487 -0.018 0.000 1.085 49 N HN -0.115 nan 8.380 nan 0.000 0.500 50 V N 2.201 121.849 119.914 -0.443 0.000 2.495 50 V HA 0.507 4.661 4.120 0.058 0.000 0.298 50 V C -1.103 174.515 176.094 -0.794 0.000 1.031 50 V CA -0.501 61.575 62.300 -0.373 0.000 0.871 50 V CB 1.237 32.868 31.823 -0.321 0.000 0.988 50 V HN -0.075 nan 8.190 nan 0.000 0.432 51 F N 2.517 122.340 119.950 -0.212 0.000 2.565 51 F HA 0.605 5.166 4.527 0.057 0.000 0.313 51 F C -0.012 175.671 175.800 -0.195 0.000 1.091 51 F CA -1.144 56.698 58.000 -0.264 0.000 0.915 51 F CB 1.191 40.088 39.000 -0.172 0.000 1.208 51 F HN 0.354 nan 8.300 nan 0.000 0.453 52 Y N 0.403 120.743 120.300 0.068 0.000 2.394 52 Y HA -0.066 4.518 4.550 0.057 0.000 0.351 52 Y C 1.540 177.496 175.900 0.093 0.000 1.272 52 Y CA -0.350 57.783 58.100 0.054 0.000 1.508 52 Y CB 0.241 38.677 38.460 -0.041 0.000 1.369 52 Y HN 0.700 nan 8.280 nan 0.000 0.639 53 Y N 0.216 120.694 120.300 0.297 0.000 2.680 53 Y HA -0.102 4.484 4.550 0.060 0.000 0.303 53 Y C 1.059 177.213 175.900 0.423 0.000 1.166 53 Y CA 0.536 58.810 58.100 0.291 0.000 1.344 53 Y CB -0.648 37.988 38.460 0.294 0.000 1.002 53 Y HN 0.529 nan 8.280 nan 0.000 0.537 54 N N -0.020 118.568 118.700 -0.187 0.000 2.203 54 N HA 0.205 4.980 4.740 0.058 0.000 0.207 54 N C 1.386 176.722 175.510 -0.289 0.000 1.130 54 N CA 0.475 53.465 53.050 -0.100 0.000 0.861 54 N CB 0.321 38.618 38.487 -0.316 0.000 1.005 54 N HN 0.516 nan 8.380 nan 0.000 0.507 55 G N 0.110 108.557 108.800 -0.588 0.000 2.217 55 G HA2 -0.296 3.699 3.960 0.058 0.000 0.246 55 G HA3 -0.296 3.699 3.960 0.058 0.000 0.246 55 G C -0.200 174.483 174.900 -0.362 0.000 0.990 55 G CA 0.007 44.369 45.100 -1.230 0.000 0.627 55 G HN 0.477 nan 8.290 nan 0.000 0.522 56 Q N 1.991 121.732 119.800 -0.099 0.000 2.332 56 Q HA 0.334 4.708 4.340 0.058 0.000 0.263 56 Q C -2.045 173.996 176.000 0.068 0.000 0.979 56 Q CA -1.350 54.490 55.803 0.062 0.000 0.885 56 Q CB 1.215 30.034 28.738 0.136 0.000 1.218 56 Q HN 0.323 nan 8.270 nan 0.000 0.405 57 P HA -0.079 nan 4.420 nan 0.000 0.268 57 P C -0.171 176.792 177.300 -0.561 0.000 1.205 57 P CA 0.024 62.839 63.100 -0.474 0.000 0.771 57 P CB 0.736 32.215 31.700 -0.369 0.000 0.858 58 V N 3.369 122.752 119.914 -0.884 0.000 2.788 58 V HA -0.060 4.095 4.120 0.058 0.000 0.307 58 V C 0.490 176.373 176.094 -0.352 0.000 1.069 58 V CA 0.443 62.177 62.300 -0.944 0.000 1.173 58 V CB -0.305 31.088 31.823 -0.716 0.000 0.925 58 V HN 0.508 nan 8.190 nan 0.000 0.492 59 E N 5.337 125.501 120.200 -0.061 0.000 2.174 59 E HA 0.384 4.769 4.350 0.058 0.000 0.282 59 E C -0.764 175.811 176.600 -0.041 0.000 0.992 59 E CA -0.575 55.822 56.400 -0.004 0.000 0.803 59 E CB 1.321 31.073 29.700 0.088 0.000 1.090 59 E HN 0.755 nan 8.360 nan 0.000 0.396 60 C N 2.382 121.642 119.300 -0.067 0.000 2.358 60 C HA 0.642 5.136 4.460 0.058 0.000 0.354 60 C C -0.119 174.829 174.990 -0.069 0.000 1.183 60 C CA -0.690 58.278 59.018 -0.083 0.000 2.150 60 C CB 0.864 28.559 27.740 -0.075 0.000 2.361 60 C HN 0.460 nan 8.230 nan 0.000 0.535 61 V N 2.707 122.552 119.914 -0.115 0.000 2.577 61 V HA 0.485 4.639 4.120 0.058 0.000 0.303 61 V C -0.425 175.670 176.094 0.001 0.000 1.042 61 V CA -0.178 62.082 62.300 -0.067 0.000 0.872 61 V CB 1.405 33.152 31.823 -0.126 0.000 0.998 61 V HN 0.699 nan 8.190 nan 0.000 0.423 62 I N 3.157 123.796 120.570 0.115 0.000 2.460 62 I HA 0.676 4.880 4.170 0.058 0.000 0.298 62 I C 0.873 177.149 176.117 0.265 0.000 0.989 62 I CA -0.724 60.689 61.300 0.188 0.000 1.173 62 I CB 1.886 39.947 38.000 0.103 0.000 1.338 62 I HN 0.730 nan 8.210 nan 0.000 0.456 63 A N 3.775 126.763 122.820 0.280 0.000 2.520 63 A HA -0.001 4.353 4.320 0.058 0.000 0.235 63 A C 0.852 178.469 177.584 0.055 0.000 1.065 63 A CA -0.044 52.057 52.037 0.107 0.000 0.764 63 A CB 0.026 19.014 19.000 -0.021 0.000 1.002 63 A HN 0.818 nan 8.150 nan 0.000 0.502 64 D N -0.238 120.173 120.400 0.018 0.000 2.263 64 D HA -0.021 4.653 4.640 0.058 0.000 0.208 64 D C 1.108 177.404 176.300 -0.008 0.000 0.971 64 D CA 2.033 56.039 54.000 0.010 0.000 0.867 64 D CB -0.044 40.757 40.800 0.001 0.000 0.929 64 D HN 0.816 nan 8.370 nan 0.000 0.492 65 T N -3.236 111.303 114.554 -0.025 0.000 2.812 65 T HA 0.422 4.807 4.350 0.058 0.000 0.294 65 T C -0.068 174.603 174.700 -0.050 0.000 1.159 65 T CA -0.931 61.148 62.100 -0.036 0.000 1.008 65 T CB 1.387 70.229 68.868 -0.043 0.000 1.289 65 T HN -0.069 nan 8.240 nan 0.000 0.514 66 C N 0.827 120.090 119.300 -0.063 0.000 2.656 66 C HA 0.519 5.014 4.460 0.058 0.000 0.391 66 C C 0.564 175.491 174.990 -0.106 0.000 1.300 66 C CA -0.581 58.385 59.018 -0.087 0.000 2.302 66 C CB -0.963 26.715 27.740 -0.103 0.000 2.655 66 C HN 0.700 nan 8.230 nan 0.000 0.656 67 I N 2.286 122.776 120.570 -0.133 0.000 2.371 67 I HA 0.334 4.538 4.170 0.058 0.000 0.282 67 I C 1.055 177.045 176.117 -0.211 0.000 1.031 67 I CA 0.415 61.628 61.300 -0.146 0.000 1.180 67 I CB 0.811 38.736 38.000 -0.125 0.000 1.336 67 I HN 0.930 nan 8.210 nan 0.000 0.467 68 G N 3.894 112.574 108.800 -0.200 0.000 3.228 68 G HA2 0.557 4.552 3.960 0.058 0.000 0.245 68 G HA3 0.557 4.552 3.960 0.058 0.000 0.245 68 G C 0.319 175.091 174.900 -0.214 0.000 1.051 68 G CA 0.116 45.041 45.100 -0.291 0.000 0.809 68 G HN 0.726 nan 8.290 nan 0.000 0.531 69 G N -1.240 107.495 108.800 -0.107 0.000 2.606 69 G HA2 0.372 4.366 3.960 0.058 0.000 0.300 69 G HA3 0.372 4.366 3.960 0.058 0.000 0.300 69 G C 0.174 175.059 174.900 -0.025 0.000 1.360 69 G CA 0.387 45.476 45.100 -0.019 0.000 0.783 69 G HN 0.245 nan 8.290 nan 0.000 0.484 70 V N 0.006 119.919 119.914 -0.002 0.000 2.427 70 V HA -0.023 4.131 4.120 0.058 0.000 0.248 70 V C 2.792 178.871 176.094 -0.024 0.000 1.051 70 V CA 3.008 65.301 62.300 -0.012 0.000 1.048 70 V CB -0.261 31.561 31.823 -0.002 0.000 0.666 70 V HN 0.707 nan 8.190 nan 0.000 0.456 71 K N 0.898 121.286 120.400 -0.020 0.000 2.009 71 K HA -0.207 4.148 4.320 0.058 0.000 0.210 71 K C 1.964 178.539 176.600 -0.043 0.000 1.049 71 K CA 2.414 58.686 56.287 -0.026 0.000 0.929 71 K CB -0.520 31.968 32.500 -0.019 0.000 0.714 71 K HN 0.633 nan 8.250 nan 0.000 0.440 72 E N -0.457 119.712 120.200 -0.052 0.000 2.153 72 E HA -0.126 4.258 4.350 0.058 0.000 0.194 72 E C 1.898 178.442 176.600 -0.094 0.000 0.988 72 E CA 0.953 57.309 56.400 -0.072 0.000 0.811 72 E CB -0.162 29.492 29.700 -0.078 0.000 0.746 72 E HN 0.459 nan 8.360 nan 0.000 0.466 73 A N 1.456 124.226 122.820 -0.082 0.000 1.898 73 A HA -0.071 4.284 4.320 0.058 0.000 0.216 73 A C 2.391 179.916 177.584 -0.098 0.000 1.181 73 A CA 1.530 53.514 52.037 -0.089 0.000 0.620 73 A CB -0.586 18.381 19.000 -0.054 0.000 0.819 73 A HN 0.290 nan 8.150 nan 0.000 0.442 74 A N -0.355 122.423 122.820 -0.069 0.000 1.902 74 A HA -0.139 4.216 4.320 0.058 0.000 0.217 74 A C 1.930 179.466 177.584 -0.081 0.000 1.181 74 A CA 1.618 53.620 52.037 -0.059 0.000 0.623 74 A CB -0.429 18.550 19.000 -0.035 0.000 0.818 74 A HN 0.468 nan 8.150 nan 0.000 0.443 75 E N 0.071 120.218 120.200 -0.088 0.000 2.085 75 E HA -0.187 4.198 4.350 0.058 0.000 0.194 75 E C 2.362 178.864 176.600 -0.164 0.000 0.994 75 E CA 1.310 57.653 56.400 -0.095 0.000 0.801 75 E CB -0.588 29.064 29.700 -0.081 0.000 0.743 75 E HN 0.587 nan 8.360 nan 0.000 0.453 76 A N 1.609 124.276 122.820 -0.254 0.000 1.877 76 A HA -0.088 4.267 4.320 0.058 0.000 0.216 76 A C 2.472 179.687 177.584 -0.616 0.000 1.186 76 A CA 2.172 53.889 52.037 -0.533 0.000 0.620 76 A CB -0.704 17.952 19.000 -0.573 0.000 0.822 76 A HN 0.276 nan 8.150 nan 0.000 0.443 77 A N -0.176 122.449 122.820 -0.325 0.000 1.892 77 A HA -0.228 4.126 4.320 0.058 0.000 0.218 77 A C 1.983 179.536 177.584 -0.052 0.000 1.188 77 A CA 2.399 54.350 52.037 -0.143 0.000 0.631 77 A CB -0.609 18.361 19.000 -0.049 0.000 0.822 77 A HN 0.561 nan 8.150 nan 0.000 0.447 78 E N 0.271 120.436 120.200 -0.057 0.000 2.058 78 E HA -0.234 4.151 4.350 0.058 0.000 0.194 78 E C 2.014 178.630 176.600 0.028 0.000 0.997 78 E CA 2.115 58.511 56.400 -0.006 0.000 0.801 78 E CB -0.288 29.402 29.700 -0.017 0.000 0.746 78 E HN 0.620 nan 8.360 nan 0.000 0.450 79 K N -0.687 119.713 120.400 0.000 0.000 2.026 79 K HA -0.123 4.232 4.320 0.058 0.000 0.208 79 K C 2.295 179.052 176.600 0.261 0.000 1.048 79 K CA 1.532 57.873 56.287 0.091 0.000 0.929 79 K CB -0.444 32.097 32.500 0.068 0.000 0.713 79 K HN 0.244 nan 8.250 nan 0.000 0.439 80 F N 0.774 120.743 119.950 0.033 0.000 2.126 80 F HA -0.232 4.329 4.527 0.057 0.000 0.299 80 F C 2.571 178.395 175.800 0.040 0.000 1.096 80 F CA 0.308 58.332 58.000 0.039 0.000 1.255 80 F CB -0.227 38.802 39.000 0.047 0.000 0.997 80 F HN 0.238 nan 8.300 nan 0.000 0.479 81 A N 0.345 123.310 122.820 0.242 0.000 1.902 81 A HA -0.180 4.174 4.320 0.058 0.000 0.217 81 A C 2.099 179.749 177.584 0.110 0.000 1.181 81 A CA 1.269 53.395 52.037 0.148 0.000 0.623 81 A CB -0.423 18.643 19.000 0.111 0.000 0.818 81 A HN 0.153 nan 8.150 nan 0.000 0.443 82 R N 0.037 120.601 120.500 0.105 0.000 2.193 82 R HA 0.035 4.410 4.340 0.058 0.000 0.213 82 R C 1.005 177.350 176.300 0.075 0.000 1.055 82 R CA 0.729 56.875 56.100 0.077 0.000 0.995 82 R CB -0.432 29.907 30.300 0.065 0.000 0.893 82 R HN 0.541 nan 8.270 nan 0.000 0.459 83 E N -0.094 120.165 120.200 0.099 0.000 2.489 83 E HA 0.097 4.481 4.350 0.058 0.000 0.193 83 E C 0.431 177.058 176.600 0.045 0.000 1.057 83 E CA 0.360 56.804 56.400 0.072 0.000 0.866 83 E CB 0.188 29.942 29.700 0.090 0.000 0.916 83 E HN 0.399 nan 8.360 nan 0.000 0.500 84 G N 1.578 110.411 108.800 0.055 0.000 2.272 84 G HA2 -0.271 3.724 3.960 0.058 0.000 0.280 84 G HA3 -0.271 3.724 3.960 0.058 0.000 0.280 84 G C 0.309 175.221 174.900 0.020 0.000 1.067 84 G CA 0.345 45.468 45.100 0.038 0.000 0.902 84 G HN 0.155 nan 8.290 nan 0.000 0.500 85 V N -0.415 119.509 119.914 0.016 0.000 2.583 85 V HA 0.622 4.776 4.120 0.058 0.000 0.287 85 V C 1.457 177.556 176.094 0.009 0.000 1.051 85 V CA 1.091 63.362 62.300 -0.048 0.000 1.010 85 V CB 1.634 33.342 31.823 -0.192 0.000 0.988 85 V HN 0.785 nan 8.190 nan 0.000 0.478 86 G N 3.289 112.085 108.800 -0.007 0.000 3.342 86 G HA2 0.429 4.424 3.960 0.058 0.000 0.252 86 G HA3 0.429 4.424 3.960 0.058 0.000 0.252 86 G C -0.351 174.552 174.900 0.005 0.000 1.011 86 G CA 0.122 45.234 45.100 0.020 0.000 0.869 86 G HN 0.514 nan 8.290 nan 0.000 0.514 87 V N 1.119 121.021 119.914 -0.020 0.000 2.777 87 V HA 0.650 4.804 4.120 0.058 0.000 0.306 87 V C -0.711 175.406 176.094 0.038 0.000 1.112 87 V CA -0.825 61.467 62.300 -0.013 0.000 0.917 87 V CB 1.887 33.627 31.823 -0.140 0.000 1.018 87 V HN 0.358 nan 8.190 nan 0.000 0.426 88 S N 5.110 120.914 115.700 0.174 0.000 2.526 88 S HA 0.881 5.385 4.470 0.058 0.000 0.293 88 S C -1.094 173.657 174.600 0.252 0.000 1.092 88 S CA -0.685 57.629 58.200 0.189 0.000 0.980 88 S CB 1.897 65.248 63.200 0.252 0.000 1.048 88 S HN 0.566 nan 8.310 nan 0.000 0.483 89 I N 2.324 123.019 120.570 0.209 0.000 2.478 89 I HA 0.325 4.529 4.170 0.058 0.000 0.287 89 I C -0.372 175.858 176.117 0.188 0.000 1.042 89 I CA -0.490 60.916 61.300 0.177 0.000 1.067 89 I CB 2.418 40.540 38.000 0.203 0.000 1.233 89 I HN 0.604 nan 8.210 nan 0.000 0.431 90 T N 5.909 120.566 114.554 0.172 0.000 2.837 90 T HA 0.581 4.966 4.350 0.058 0.000 0.285 90 T C -0.272 174.543 174.700 0.192 0.000 0.984 90 T CA -0.458 61.756 62.100 0.189 0.000 1.049 90 T CB 1.623 70.624 68.868 0.221 0.000 0.947 90 T HN 0.434 nan 8.240 nan 0.000 0.472 91 V N 0.514 120.502 119.914 0.124 0.000 2.876 91 V HA 0.999 5.153 4.120 0.058 0.000 0.312 91 V C -0.433 175.600 176.094 -0.101 0.000 1.085 91 V CA -0.612 61.708 62.300 0.033 0.000 0.945 91 V CB 1.945 33.803 31.823 0.060 0.000 1.017 91 V HN 0.884 nan 8.190 nan 0.000 0.428 92 T N 3.353 117.780 114.554 -0.211 0.000 2.977 92 T HA 0.628 5.012 4.350 0.058 0.000 0.345 92 T C -2.883 171.688 174.700 -0.215 0.000 1.562 92 T CA -0.174 61.789 62.100 -0.228 0.000 1.090 92 T CB 2.618 71.326 68.868 -0.267 0.000 1.383 92 T HN 0.686 nan 8.240 nan 0.000 0.484 93 P HA 0.321 nan 4.420 nan 0.000 0.282 93 P C 0.305 177.598 177.300 -0.012 0.000 1.327 93 P CA 0.067 63.090 63.100 -0.127 0.000 0.949 93 P CB -0.188 31.300 31.700 -0.352 0.000 1.445 94 C N -3.531 115.741 119.300 -0.047 0.000 3.321 94 C HA 0.648 5.143 4.460 0.058 0.000 0.363 94 C C -0.406 174.611 174.990 0.045 0.000 1.705 94 C CA -1.234 57.798 59.018 0.023 0.000 1.298 94 C CB 0.809 28.536 27.740 -0.021 0.000 2.086 94 C HN 0.277 nan 8.230 nan 0.000 0.438 95 W N 1.094 122.367 121.300 -0.045 0.000 2.261 95 W HA 0.580 5.275 4.660 0.058 0.000 0.323 95 W C -1.005 175.414 176.519 -0.167 0.000 1.243 95 W CA 0.003 57.345 57.345 -0.006 0.000 1.210 95 W CB 1.284 30.786 29.460 0.069 0.000 1.149 95 W HN 0.924 nan 8.180 nan 0.000 0.562 96 C N 4.324 122.859 119.300 -1.274 0.000 3.154 96 C HA 0.342 4.837 4.460 0.058 0.000 0.312 96 C C -0.645 173.648 174.990 -1.163 0.000 1.349 96 C CA -0.686 57.588 59.018 -1.240 0.000 1.518 96 C CB 1.243 28.190 27.740 -1.322 0.000 1.934 96 C HN 0.511 nan 8.230 nan 0.000 0.462 97 Y N 2.149 122.133 120.300 -0.527 0.000 2.667 97 Y HA 0.386 4.971 4.550 0.057 0.000 0.340 97 Y C 1.450 177.264 175.900 -0.144 0.000 1.303 97 Y CA 0.099 58.039 58.100 -0.266 0.000 1.769 97 Y CB -1.041 37.374 38.460 -0.074 0.000 1.804 97 Y HN 1.069 nan 8.280 nan 0.000 0.451 98 G N 1.945 110.727 108.800 -0.029 0.000 2.808 98 G HA2 -0.508 3.486 3.960 0.058 0.000 0.470 98 G HA3 -0.508 3.486 3.960 0.058 0.000 0.470 98 G C 1.705 176.594 174.900 -0.020 0.000 1.041 98 G CA 2.447 47.538 45.100 -0.017 0.000 0.839 98 G HN 0.612 nan 8.290 nan 0.000 0.825 99 T N -1.445 113.075 114.554 -0.056 0.000 2.802 99 T HA -0.148 4.237 4.350 0.058 0.000 0.269 99 T C 1.942 176.620 174.700 -0.037 0.000 1.062 99 T CA 2.271 64.320 62.100 -0.084 0.000 1.133 99 T CB -0.446 68.381 68.868 -0.068 0.000 0.852 99 T HN 0.722 nan 8.240 nan 0.000 0.485 100 E N 1.032 121.241 120.200 0.015 0.000 2.268 100 E HA -0.069 4.315 4.350 0.058 0.000 0.195 100 E C 2.212 178.810 176.600 -0.003 0.000 0.995 100 E CA 1.513 57.929 56.400 0.028 0.000 0.836 100 E CB -0.172 29.588 29.700 0.101 0.000 0.763 100 E HN 0.894 nan 8.360 nan 0.000 0.491 101 T N -2.433 112.115 114.554 -0.010 0.000 3.054 101 T HA 0.237 4.622 4.350 0.058 0.000 0.255 101 T C 0.756 175.477 174.700 0.034 0.000 1.035 101 T CA -0.341 61.747 62.100 -0.020 0.000 0.941 101 T CB 0.092 68.915 68.868 -0.075 0.000 1.026 101 T HN -0.123 nan 8.240 nan 0.000 0.533 102 M N 2.778 122.379 119.600 0.002 0.000 2.250 102 M HA 0.157 4.671 4.480 0.058 0.000 0.325 102 M C 0.085 176.437 176.300 0.087 0.000 1.084 102 M CA 0.072 55.370 55.300 -0.003 0.000 1.161 102 M CB 0.306 32.761 32.600 -0.242 0.000 1.481 102 M HN 0.083 nan 8.290 nan 0.000 0.449 103 D N 3.107 123.655 120.400 0.247 0.000 2.380 103 D HA 0.142 4.817 4.640 0.058 0.000 0.230 103 D C 0.200 176.636 176.300 0.227 0.000 1.154 103 D CA -0.173 53.956 54.000 0.216 0.000 0.859 103 D CB 0.838 41.791 40.800 0.256 0.000 1.045 103 D HN 0.457 nan 8.370 nan 0.000 0.495 104 M N 1.584 121.253 119.600 0.115 0.000 2.561 104 M HA 0.029 4.543 4.480 0.058 0.000 0.238 104 M C 0.325 176.657 176.300 0.054 0.000 1.131 104 M CA 0.019 55.367 55.300 0.081 0.000 1.046 104 M CB -0.525 32.091 32.600 0.028 0.000 1.532 104 M HN 0.337 nan 8.290 nan 0.000 0.497 105 D N 2.112 122.551 120.400 0.065 0.000 2.382 105 D HA 0.067 4.742 4.640 0.058 0.000 0.259 105 D C -1.865 174.393 176.300 -0.071 0.000 1.224 105 D CA -1.373 52.631 54.000 0.007 0.000 0.894 105 D CB 1.749 42.597 40.800 0.080 0.000 1.127 105 D HN 0.053 nan 8.370 nan 0.000 0.487 106 P HA 0.006 nan 4.420 nan 0.000 0.227 106 P C -0.138 176.981 177.300 -0.301 0.000 1.161 106 P CA 0.823 63.732 63.100 -0.319 0.000 0.788 106 P CB 0.161 31.608 31.700 -0.421 0.000 0.822 107 H N -1.139 117.969 119.070 0.064 0.000 2.568 107 H HA 0.396 4.986 4.556 0.057 0.000 0.302 107 H C 0.356 175.718 175.328 0.057 0.000 1.065 107 H CA -0.337 55.741 56.048 0.050 0.000 1.140 107 H CB -0.288 29.496 29.762 0.038 0.000 1.474 107 H HN 0.128 nan 8.280 nan 0.000 0.545 108 I N 0.987 121.623 120.570 0.109 0.000 2.548 108 I HA 0.346 4.550 4.170 0.058 0.000 0.287 108 I C -2.962 173.227 176.117 0.119 0.000 1.103 108 I CA -2.881 58.486 61.300 0.111 0.000 1.049 108 I CB 2.438 40.513 38.000 0.125 0.000 1.232 108 I HN -0.107 nan 8.210 nan 0.000 0.429 109 P HA 0.101 nan 4.420 nan 0.000 0.263 109 P C -1.664 175.871 177.300 0.392 0.000 1.195 109 P CA 0.165 63.389 63.100 0.206 0.000 0.762 109 P CB 0.238 31.943 31.700 0.010 0.000 0.799 110 K N 1.848 122.468 120.400 0.367 0.000 2.422 110 K HA 0.907 5.262 4.320 0.058 0.000 0.251 110 K C -1.450 174.997 176.600 -0.255 0.000 0.933 110 K CA -1.183 55.202 56.287 0.163 0.000 0.798 110 K CB 2.579 35.065 32.500 -0.023 0.000 1.238 110 K HN 0.282 nan 8.250 nan 0.000 0.428 111 A N 1.747 124.232 122.820 -0.560 0.000 2.454 111 A HA 0.706 5.061 4.320 0.058 0.000 0.302 111 A C -1.333 176.121 177.584 -0.216 0.000 1.079 111 A CA -0.836 50.798 52.037 -0.671 0.000 0.731 111 A CB 2.007 20.130 19.000 -1.462 0.000 1.299 111 A HN 0.406 nan 8.150 nan 0.000 0.413 112 V N 0.913 120.790 119.914 -0.061 0.000 2.525 112 V HA 0.465 4.620 4.120 0.058 0.000 0.299 112 V C -1.384 174.859 176.094 0.249 0.000 1.034 112 V CA -0.280 62.084 62.300 0.107 0.000 0.863 112 V CB 1.589 33.467 31.823 0.090 0.000 0.999 112 V HN 0.907 nan 8.190 nan 0.000 0.423 113 W N 4.773 126.134 121.300 0.101 0.000 2.318 113 W HA 0.775 5.469 4.660 0.057 0.000 0.315 113 W C 0.262 176.900 176.519 0.197 0.000 1.033 113 W CA -1.348 56.080 57.345 0.139 0.000 1.275 113 W CB 1.419 30.950 29.460 0.119 0.000 1.250 113 W HN 0.704 nan 8.180 nan 0.000 0.421 114 G N 5.433 114.340 108.800 0.178 0.000 2.322 114 G HA2 0.367 4.362 3.960 0.058 0.000 0.309 114 G HA3 0.367 4.362 3.960 0.058 0.000 0.309 114 G C -1.370 173.521 174.900 -0.015 0.000 1.121 114 G CA -0.757 44.368 45.100 0.041 0.000 0.886 114 G HN 0.514 nan 8.290 nan 0.000 0.447 115 F N 2.861 122.603 119.950 -0.346 0.000 2.572 115 F HA 0.159 4.720 4.527 0.057 0.000 0.370 115 F C 0.839 176.712 175.800 0.122 0.000 1.103 115 F CA -0.528 57.353 58.000 -0.198 0.000 1.286 115 F CB 1.002 39.852 39.000 -0.250 0.000 1.105 115 F HN 0.415 nan 8.300 nan 0.000 0.583 116 N N 4.319 122.770 118.700 -0.416 0.000 3.188 116 N HA 0.248 5.023 4.740 0.058 0.000 0.279 116 N C -0.405 174.850 175.510 -0.425 0.000 1.213 116 N CA 0.044 52.972 53.050 -0.203 0.000 1.138 116 N CB -0.042 38.256 38.487 -0.316 0.000 1.417 116 N HN 0.768 nan 8.380 nan 0.000 0.526 117 G N -0.658 108.091 108.800 -0.085 0.000 2.473 117 G HA2 0.328 4.322 3.960 0.058 0.000 0.321 117 G HA3 0.328 4.322 3.960 0.058 0.000 0.321 117 G C 0.883 175.886 174.900 0.172 0.000 1.200 117 G CA -0.435 44.762 45.100 0.162 0.000 0.963 117 G HN 0.305 nan 8.290 nan 0.000 0.483 118 T N -1.803 112.837 114.554 0.143 0.000 3.031 118 T HA 0.023 4.408 4.350 0.058 0.000 0.254 118 T C 1.704 176.468 174.700 0.105 0.000 1.060 118 T CA 1.139 63.304 62.100 0.108 0.000 1.135 118 T CB -0.059 68.855 68.868 0.077 0.000 0.896 118 T HN 0.369 nan 8.240 nan 0.000 0.472 119 E N 1.284 121.552 120.200 0.114 0.000 2.070 119 E HA -0.022 4.363 4.350 0.058 0.000 0.197 119 E C 0.882 177.532 176.600 0.083 0.000 1.004 119 E CA 1.215 57.666 56.400 0.086 0.000 0.805 119 E CB 0.005 29.750 29.700 0.075 0.000 0.744 119 E HN 0.374 nan 8.360 nan 0.000 0.451 120 R N -0.985 119.580 120.500 0.109 0.000 2.892 120 R HA 0.325 4.700 4.340 0.058 0.000 0.265 120 R C -2.351 174.037 176.300 0.146 0.000 1.025 120 R CA -2.436 53.731 56.100 0.111 0.000 0.982 120 R CB -0.105 30.250 30.300 0.090 0.000 1.185 120 R HN -0.146 nan 8.270 nan 0.000 0.484 121 P HA 0.117 nan 4.420 nan 0.000 0.237 121 P C 0.879 178.343 177.300 0.273 0.000 1.723 121 P CA 0.148 63.377 63.100 0.215 0.000 0.882 121 P CB -0.186 31.655 31.700 0.235 0.000 1.810 122 G N 1.412 110.343 108.800 0.217 0.000 2.491 122 G HA2 -0.320 3.675 3.960 0.058 0.000 0.218 122 G HA3 -0.320 3.675 3.960 0.058 0.000 0.218 122 G C 1.493 176.516 174.900 0.204 0.000 1.180 122 G CA 0.786 46.010 45.100 0.207 0.000 0.774 122 G HN 0.375 nan 8.290 nan 0.000 0.562 123 A N -0.248 122.655 122.820 0.138 0.000 2.067 123 A HA 0.190 4.545 4.320 0.058 0.000 0.219 123 A C 2.511 180.093 177.584 -0.003 0.000 1.158 123 A CA 1.575 53.582 52.037 -0.050 0.000 0.661 123 A CB -0.289 18.550 19.000 -0.267 0.000 0.801 123 A HN 0.272 nan 8.150 nan 0.000 0.452 124 V N -1.548 118.454 119.914 0.146 0.000 2.548 124 V HA -0.211 3.943 4.120 0.058 0.000 0.249 124 V C 2.268 178.608 176.094 0.411 0.000 1.055 124 V CA 1.810 64.251 62.300 0.235 0.000 1.065 124 V CB -0.906 31.064 31.823 0.246 0.000 0.681 124 V HN 0.754 nan 8.190 nan 0.000 0.462 125 Y N 0.577 121.051 120.300 0.290 0.000 2.220 125 Y HA -0.173 4.411 4.550 0.058 0.000 0.291 125 Y C 2.145 178.061 175.900 0.028 0.000 1.129 125 Y CA 1.493 59.629 58.100 0.060 0.000 1.161 125 Y CB -0.294 38.094 38.460 -0.121 0.000 0.997 125 Y HN 0.205 nan 8.280 nan 0.000 0.522 126 L N 1.118 122.305 121.223 -0.061 0.000 1.971 126 L HA -0.196 4.178 4.340 0.058 0.000 0.215 126 L C 2.495 179.276 176.870 -0.147 0.000 1.072 126 L CA 2.585 57.345 54.840 -0.133 0.000 0.758 126 L CB -1.543 40.509 42.059 -0.012 0.000 0.889 126 L HN 0.285 nan 8.230 nan 0.000 0.433 127 A N -0.844 121.931 122.820 -0.076 0.000 1.933 127 A HA -0.067 4.288 4.320 0.058 0.000 0.218 127 A C 2.419 179.983 177.584 -0.032 0.000 1.175 127 A CA 1.905 53.916 52.037 -0.043 0.000 0.628 127 A CB -1.190 17.793 19.000 -0.028 0.000 0.814 127 A HN 0.634 nan 8.150 nan 0.000 0.444 128 A N -0.910 121.906 122.820 -0.007 0.000 1.902 128 A HA -0.018 4.337 4.320 0.058 0.000 0.217 128 A C 2.309 179.825 177.584 -0.114 0.000 1.181 128 A CA 1.801 53.856 52.037 0.029 0.000 0.623 128 A CB -0.950 18.208 19.000 0.262 0.000 0.818 128 A HN 0.707 nan 8.150 nan 0.000 0.443 129 V N -0.278 119.438 119.914 -0.329 0.000 2.591 129 V HA -0.074 4.081 4.120 0.058 0.000 0.249 129 V C 2.295 178.332 176.094 -0.094 0.000 1.053 129 V CA 1.447 63.535 62.300 -0.352 0.000 1.068 129 V CB -0.323 31.089 31.823 -0.685 0.000 0.689 129 V HN 0.568 nan 8.190 nan 0.000 0.462 130 L N 0.059 121.274 121.223 -0.014 0.000 2.093 130 L HA -0.070 4.304 4.340 0.058 0.000 0.208 130 L C 2.763 179.682 176.870 0.082 0.000 1.085 130 L CA 1.518 56.431 54.840 0.122 0.000 0.755 130 L CB -0.789 41.297 42.059 0.044 0.000 0.904 130 L HN 0.409 nan 8.230 nan 0.000 0.435 131 A N 0.310 123.138 122.820 0.013 0.000 1.940 131 A HA -0.145 4.210 4.320 0.058 0.000 0.219 131 A C 2.380 179.958 177.584 -0.010 0.000 1.176 131 A CA 1.772 53.812 52.037 0.006 0.000 0.631 131 A CB -1.195 17.804 19.000 -0.002 0.000 0.814 131 A HN 0.452 nan 8.150 nan 0.000 0.446 132 G N -1.530 107.232 108.800 -0.064 0.000 2.433 132 G HA2 -0.226 3.768 3.960 0.058 0.000 0.216 132 G HA3 -0.226 3.768 3.960 0.058 0.000 0.216 132 G C 1.472 176.297 174.900 -0.125 0.000 1.186 132 G CA 1.154 46.173 45.100 -0.134 0.000 0.779 132 G HN 0.578 nan 8.290 nan 0.000 0.543 133 Y N 1.370 121.653 120.300 -0.029 0.000 2.207 133 Y HA -0.134 4.450 4.550 0.057 0.000 0.287 133 Y C 2.887 178.788 175.900 0.001 0.000 1.156 133 Y CA 1.263 59.355 58.100 -0.012 0.000 1.182 133 Y CB -0.007 38.444 38.460 -0.015 0.000 0.979 133 Y HN 0.141 nan 8.280 nan 0.000 0.521 134 N N -0.188 118.598 118.700 0.142 0.000 2.270 134 N HA -0.168 4.607 4.740 0.058 0.000 0.181 134 N C 1.731 177.271 175.510 0.050 0.000 1.016 134 N CA 1.036 54.141 53.050 0.093 0.000 0.870 134 N CB -0.408 38.116 38.487 0.061 0.000 0.979 134 N HN 0.487 nan 8.380 nan 0.000 0.431 135 Q N 0.764 120.577 119.800 0.021 0.000 2.137 135 Q HA 0.052 4.426 4.340 0.058 0.000 0.198 135 Q C 1.105 177.109 176.000 0.006 0.000 0.960 135 Q CA 0.995 56.798 55.803 -0.000 0.000 0.847 135 Q CB 0.223 28.951 28.738 -0.017 0.000 0.915 135 Q HN 0.241 nan 8.270 nan 0.000 0.448 136 K N -1.078 119.327 120.400 0.009 0.000 2.426 136 K HA 0.096 4.451 4.320 0.058 0.000 0.193 136 K C 0.589 177.214 176.600 0.040 0.000 1.028 136 K CA 0.527 56.821 56.287 0.012 0.000 1.047 136 K CB 0.564 33.056 32.500 -0.012 0.000 0.821 136 K HN 0.356 nan 8.250 nan 0.000 0.513 137 G N 1.869 110.707 108.800 0.064 0.000 2.182 137 G HA2 -0.239 3.756 3.960 0.058 0.000 0.248 137 G HA3 -0.239 3.756 3.960 0.058 0.000 0.248 137 G C -0.261 174.693 174.900 0.090 0.000 1.042 137 G CA -0.260 44.883 45.100 0.071 0.000 0.775 137 G HN 0.184 nan 8.290 nan 0.000 0.501 138 L N 0.566 121.875 121.223 0.142 0.000 2.337 138 L HA 0.349 4.723 4.340 0.058 0.000 0.269 138 L C -2.109 174.848 176.870 0.144 0.000 1.018 138 L CA -2.167 52.772 54.840 0.166 0.000 0.876 138 L CB 1.808 44.032 42.059 0.274 0.000 1.236 138 L HN -0.127 nan 8.230 nan 0.000 0.436 139 P HA 0.072 nan 4.420 nan 0.000 0.263 139 P C -0.717 176.523 177.300 -0.098 0.000 1.175 139 P CA 0.238 63.370 63.100 0.054 0.000 0.761 139 P CB 0.780 32.562 31.700 0.136 0.000 0.794 140 A N 3.107 125.794 122.820 -0.222 0.000 2.517 140 A HA 0.618 4.972 4.320 0.058 0.000 0.297 140 A C -1.279 176.099 177.584 -0.344 0.000 1.050 140 A CA -0.498 51.343 52.037 -0.326 0.000 0.694 140 A CB 0.683 19.256 19.000 -0.713 0.000 1.277 140 A HN 0.261 nan 8.150 nan 0.000 0.400 141 F N 1.154 120.857 119.950 -0.412 0.000 2.396 141 F HA 0.544 5.104 4.527 0.056 0.000 0.343 141 F C 1.239 176.904 175.800 -0.224 0.000 1.104 141 F CA 0.298 58.038 58.000 -0.433 0.000 1.161 141 F CB 1.735 40.303 39.000 -0.720 0.000 1.146 141 F HN 0.656 nan 8.300 nan 0.000 0.522 142 G N 3.854 112.707 108.800 0.088 0.000 2.368 142 G HA2 0.650 4.645 3.960 0.058 0.000 0.320 142 G HA3 0.650 4.645 3.960 0.058 0.000 0.320 142 G C -1.053 174.039 174.900 0.320 0.000 1.158 142 G CA -0.546 44.652 45.100 0.164 0.000 0.912 142 G HN 0.585 nan 8.290 nan 0.000 0.456 143 I N 2.480 123.238 120.570 0.313 0.000 2.411 143 I HA 0.248 4.453 4.170 0.058 0.000 0.284 143 I C -1.384 174.998 176.117 0.442 0.000 1.012 143 I CA -0.837 60.653 61.300 0.316 0.000 1.119 143 I CB 1.686 39.816 38.000 0.217 0.000 1.261 143 I HN 0.418 nan 8.210 nan 0.000 0.448 144 Y N 5.411 125.819 120.300 0.180 0.000 2.361 144 Y HA 0.677 5.262 4.550 0.057 0.000 0.337 144 Y C 0.299 176.260 175.900 0.101 0.000 0.965 144 Y CA -1.156 57.052 58.100 0.179 0.000 1.091 144 Y CB 1.923 40.459 38.460 0.127 0.000 1.182 144 Y HN 0.557 nan 8.280 nan 0.000 0.450 145 G N 5.019 113.697 108.800 -0.203 0.000 2.432 145 G HA2 0.209 4.204 3.960 0.058 0.000 0.257 145 G HA3 0.209 4.204 3.960 0.058 0.000 0.257 145 G C 0.376 174.918 174.900 -0.596 0.000 1.238 145 G CA -0.427 44.483 45.100 -0.316 0.000 0.838 145 G HN 0.870 nan 8.290 nan 0.000 0.547 146 K N 0.322 120.515 120.400 -0.345 0.000 2.305 146 K HA 0.058 4.412 4.320 0.058 0.000 0.199 146 K C -0.443 176.018 176.600 -0.231 0.000 1.047 146 K CA 0.467 56.584 56.287 -0.283 0.000 0.976 146 K CB 0.388 32.799 32.500 -0.149 0.000 0.765 146 K HN 0.285 nan 8.250 nan 0.000 0.474 147 D N 1.961 122.235 120.400 -0.209 0.000 2.308 147 D HA 0.166 4.841 4.640 0.058 0.000 0.242 147 D C -0.629 175.569 176.300 -0.171 0.000 1.059 147 D CA -0.576 53.334 54.000 -0.149 0.000 0.830 147 D CB 2.301 43.041 40.800 -0.100 0.000 1.161 147 D HN -0.174 nan 8.370 nan 0.000 0.494 148 V N 2.973 122.809 119.914 -0.130 0.000 2.617 148 V HA -0.078 4.077 4.120 0.058 0.000 0.304 148 V C 0.663 176.687 176.094 -0.116 0.000 1.040 148 V CA 0.511 62.735 62.300 -0.126 0.000 1.149 148 V CB 0.269 32.062 31.823 -0.050 0.000 0.914 148 V HN 0.381 nan 8.190 nan 0.000 0.487 149 Q N 2.744 122.427 119.800 -0.194 0.000 2.301 149 Q HA 0.368 4.742 4.340 0.058 0.000 0.267 149 Q C -0.922 175.140 176.000 0.104 0.000 1.035 149 Q CA -0.954 54.804 55.803 -0.075 0.000 0.856 149 Q CB 1.852 30.502 28.738 -0.146 0.000 1.337 149 Q HN 0.651 nan 8.270 nan 0.000 0.450 150 D N 1.208 121.709 120.400 0.170 0.000 2.345 150 D HA 0.174 4.849 4.640 0.058 0.000 0.247 150 D C -0.259 176.213 176.300 0.285 0.000 1.108 150 D CA 0.007 54.119 54.000 0.185 0.000 0.894 150 D CB 0.940 41.809 40.800 0.113 0.000 1.203 150 D HN 0.610 nan 8.370 nan 0.000 0.430 151 A N 1.262 124.213 122.820 0.219 0.000 2.584 151 A HA 0.365 4.720 4.320 0.058 0.000 0.239 151 A C 1.497 179.086 177.584 0.008 0.000 1.043 151 A CA 0.857 52.956 52.037 0.103 0.000 0.756 151 A CB -0.269 18.759 19.000 0.047 0.000 0.963 151 A HN 0.861 nan 8.150 nan 0.000 0.511 152 G N 1.595 110.309 108.800 -0.144 0.000 2.258 152 G HA2 -0.232 3.763 3.960 0.058 0.000 0.233 152 G HA3 -0.232 3.763 3.960 0.058 0.000 0.233 152 G C 0.225 175.106 174.900 -0.031 0.000 1.006 152 G CA 0.457 45.494 45.100 -0.106 0.000 0.620 152 G HN 1.099 nan 8.290 nan 0.000 0.511 153 D N 1.748 122.201 120.400 0.088 0.000 2.472 153 D HA 0.366 5.041 4.640 0.058 0.000 0.248 153 D C 1.848 178.260 176.300 0.186 0.000 1.174 153 D CA 1.078 55.179 54.000 0.169 0.000 0.883 153 D CB 0.823 41.785 40.800 0.270 0.000 1.149 153 D HN 0.456 nan 8.370 nan 0.000 0.488 154 T N 0.082 114.715 114.554 0.132 0.000 3.069 154 T HA 0.101 4.485 4.350 0.058 0.000 0.252 154 T C 0.679 175.482 174.700 0.171 0.000 1.053 154 T CA -0.584 61.605 62.100 0.148 0.000 0.964 154 T CB -0.028 68.890 68.868 0.083 0.000 1.005 154 T HN 0.189 nan 8.240 nan 0.000 0.532 155 N N 2.505 121.297 118.700 0.153 0.000 2.416 155 N HA 0.239 5.014 4.740 0.058 0.000 0.265 155 N C -0.372 175.217 175.510 0.131 0.000 1.195 155 N CA 0.001 53.117 53.050 0.110 0.000 0.943 155 N CB 0.656 39.191 38.487 0.079 0.000 1.115 155 N HN 0.492 nan 8.380 nan 0.000 0.481 156 I N 4.657 125.276 120.570 0.082 0.000 2.436 156 I HA 0.096 4.300 4.170 0.058 0.000 0.289 156 I C -1.758 174.331 176.117 -0.047 0.000 1.083 156 I CA -1.509 59.796 61.300 0.008 0.000 1.372 156 I CB 0.381 38.303 38.000 -0.131 0.000 1.408 156 I HN 0.153 nan 8.210 nan 0.000 0.516 157 P HA -0.073 nan 4.420 nan 0.000 0.269 157 P C 0.574 177.808 177.300 -0.110 0.000 1.211 157 P CA -0.002 63.056 63.100 -0.070 0.000 0.781 157 P CB 0.704 32.358 31.700 -0.078 0.000 0.877 158 E N 1.772 121.917 120.200 -0.091 0.000 2.077 158 E HA -0.228 4.157 4.350 0.058 0.000 0.193 158 E C 1.283 177.807 176.600 -0.127 0.000 0.989 158 E CA 1.966 58.308 56.400 -0.096 0.000 0.800 158 E CB -0.693 28.965 29.700 -0.070 0.000 0.746 158 E HN 0.503 nan 8.360 nan 0.000 0.452 159 D N -0.488 119.832 120.400 -0.133 0.000 2.219 159 D HA -0.119 4.556 4.640 0.058 0.000 0.205 159 D C 1.874 178.046 176.300 -0.213 0.000 0.970 159 D CA 0.958 54.863 54.000 -0.157 0.000 0.851 159 D CB -0.484 40.233 40.800 -0.139 0.000 0.943 159 D HN 0.235 nan 8.370 nan 0.000 0.488 160 V N 0.485 120.255 119.914 -0.241 0.000 2.488 160 V HA -0.140 4.015 4.120 0.058 0.000 0.246 160 V C 2.571 178.451 176.094 -0.357 0.000 1.046 160 V CA 1.346 63.435 62.300 -0.353 0.000 1.053 160 V CB -0.505 31.020 31.823 -0.497 0.000 0.679 160 V HN 0.116 nan 8.190 nan 0.000 0.458 161 K N 0.106 120.338 120.400 -0.279 0.000 2.032 161 K HA -0.270 4.084 4.320 0.058 0.000 0.209 161 K C 2.228 178.717 176.600 -0.184 0.000 1.048 161 K CA 2.042 58.197 56.287 -0.221 0.000 0.927 161 K CB -0.199 32.209 32.500 -0.154 0.000 0.712 161 K HN 0.535 nan 8.250 nan 0.000 0.441 162 E N 1.231 121.323 120.200 -0.179 0.000 2.049 162 E HA -0.246 4.139 4.350 0.058 0.000 0.198 162 E C 1.757 178.236 176.600 -0.201 0.000 1.007 162 E CA 1.645 57.946 56.400 -0.166 0.000 0.809 162 E CB 0.158 29.758 29.700 -0.167 0.000 0.749 162 E HN 0.185 nan 8.360 nan 0.000 0.450 163 K N 0.137 120.349 120.400 -0.313 0.000 2.057 163 K HA -0.114 4.241 4.320 0.058 0.000 0.206 163 K C 2.337 178.893 176.600 -0.075 0.000 1.050 163 K CA 1.129 57.159 56.287 -0.430 0.000 0.935 163 K CB -0.148 31.912 32.500 -0.733 0.000 0.715 163 K HN 0.187 nan 8.250 nan 0.000 0.439 164 L N 0.872 122.030 121.223 -0.110 0.000 2.012 164 L HA -0.225 4.149 4.340 0.058 0.000 0.210 164 L C 2.377 179.263 176.870 0.028 0.000 1.073 164 L CA 1.355 56.185 54.840 -0.017 0.000 0.748 164 L CB -0.393 41.582 42.059 -0.140 0.000 0.891 164 L HN 0.199 nan 8.230 nan 0.000 0.431 165 I N -0.764 119.778 120.570 -0.048 0.000 2.252 165 I HA -0.291 3.914 4.170 0.058 0.000 0.245 165 I C 2.792 178.883 176.117 -0.043 0.000 1.102 165 I CA 1.049 62.316 61.300 -0.056 0.000 1.385 165 I CB -0.297 37.662 38.000 -0.067 0.000 1.064 165 I HN 0.226 nan 8.210 nan 0.000 0.414 166 R N 0.902 121.393 120.500 -0.015 0.000 2.083 166 R HA -0.247 4.128 4.340 0.058 0.000 0.237 166 R C 2.412 178.712 176.300 0.001 0.000 1.137 166 R CA 1.892 57.998 56.100 0.011 0.000 0.951 166 R CB -0.493 29.846 30.300 0.066 0.000 0.851 166 R HN 0.265 nan 8.270 nan 0.000 0.434 167 F N 1.000 120.906 119.950 -0.074 0.000 2.102 167 F HA -0.076 4.485 4.527 0.057 0.000 0.298 167 F C 2.052 177.699 175.800 -0.255 0.000 1.105 167 F CA 1.495 59.320 58.000 -0.290 0.000 1.239 167 F CB -0.784 38.056 39.000 -0.267 0.000 0.991 167 F HN 0.130 nan 8.300 nan 0.000 0.474 168 A N 0.523 123.149 122.820 -0.322 0.000 1.908 168 A HA -0.234 4.121 4.320 0.058 0.000 0.218 168 A C 2.305 179.667 177.584 -0.369 0.000 1.181 168 A CA 2.089 53.889 52.037 -0.394 0.000 0.627 168 A CB -0.772 18.127 19.000 -0.168 0.000 0.818 168 A HN 0.499 nan 8.150 nan 0.000 0.445 169 K N -0.587 119.661 120.400 -0.253 0.000 2.057 169 K HA -0.018 4.336 4.320 0.058 0.000 0.206 169 K C 2.374 178.839 176.600 -0.224 0.000 1.050 169 K CA 1.063 57.234 56.287 -0.193 0.000 0.935 169 K CB -0.313 32.117 32.500 -0.117 0.000 0.715 169 K HN 0.441 nan 8.250 nan 0.000 0.439 170 A N 1.218 123.868 122.820 -0.282 0.000 1.902 170 A HA -0.086 4.269 4.320 0.058 0.000 0.217 170 A C 2.419 179.799 177.584 -0.340 0.000 1.181 170 A CA 1.918 53.783 52.037 -0.287 0.000 0.623 170 A CB -1.201 17.620 19.000 -0.299 0.000 0.818 170 A HN 0.426 nan 8.150 nan 0.000 0.443 171 G N -0.157 108.317 108.800 -0.544 0.000 2.418 171 G HA2 -0.159 3.836 3.960 0.058 0.000 0.217 171 G HA3 -0.159 3.836 3.960 0.058 0.000 0.217 171 G C 1.493 176.217 174.900 -0.294 0.000 1.158 171 G CA 1.255 46.041 45.100 -0.524 0.000 0.771 171 G HN 0.508 nan 8.290 nan 0.000 0.545 172 L N 1.450 122.517 121.223 -0.260 0.000 2.017 172 L HA 0.154 4.529 4.340 0.058 0.000 0.208 172 L C 3.038 179.877 176.870 -0.051 0.000 1.073 172 L CA 2.221 56.990 54.840 -0.118 0.000 0.745 172 L CB -0.856 41.143 42.059 -0.100 0.000 0.894 172 L HN 0.229 nan 8.230 nan 0.000 0.432 173 A N -1.058 121.718 122.820 -0.074 0.000 1.908 173 A HA -0.163 4.191 4.320 0.058 0.000 0.218 173 A C 2.285 179.861 177.584 -0.013 0.000 1.181 173 A CA 2.120 54.143 52.037 -0.023 0.000 0.627 173 A CB -1.163 17.807 19.000 -0.050 0.000 0.818 173 A HN 0.330 nan 8.150 nan 0.000 0.445 174 V N -0.296 119.577 119.914 -0.068 0.000 2.295 174 V HA -0.231 3.923 4.120 0.058 0.000 0.246 174 V C 3.041 179.129 176.094 -0.010 0.000 1.049 174 V CA 1.962 64.236 62.300 -0.043 0.000 1.024 174 V CB -1.139 30.637 31.823 -0.078 0.000 0.648 174 V HN 0.616 nan 8.190 nan 0.000 0.447 175 A N -0.970 121.837 122.820 -0.021 0.000 2.015 175 A HA -0.181 4.173 4.320 0.058 0.000 0.219 175 A C 2.189 179.789 177.584 0.026 0.000 1.163 175 A CA 1.594 53.634 52.037 0.004 0.000 0.646 175 A CB -0.426 18.573 19.000 -0.002 0.000 0.806 175 A HN 0.399 nan 8.150 nan 0.000 0.448 176 M N -0.940 118.684 119.600 0.039 0.000 2.159 176 M HA -0.053 4.461 4.480 0.058 0.000 0.263 176 M C 2.150 178.458 176.300 0.014 0.000 1.063 176 M CA 1.461 56.794 55.300 0.055 0.000 1.110 176 M CB -1.052 31.602 32.600 0.090 0.000 1.374 176 M HN 0.485 nan 8.290 nan 0.000 0.411 177 M N -0.501 119.114 119.600 0.024 0.000 2.236 177 M HA -0.088 4.427 4.480 0.058 0.000 0.266 177 M C 0.495 176.794 176.300 -0.001 0.000 1.070 177 M CA 0.719 56.027 55.300 0.014 0.000 1.137 177 M CB -0.287 32.356 32.600 0.072 0.000 1.378 177 M HN 0.031 nan 8.290 nan 0.000 0.426 178 K N 1.121 121.526 120.400 0.008 0.000 2.511 178 K HA 0.047 4.402 4.320 0.058 0.000 0.280 178 K C 1.028 177.625 176.600 -0.004 0.000 1.008 178 K CA 0.679 56.968 56.287 0.003 0.000 1.050 178 K CB -0.083 32.422 32.500 0.008 0.000 0.889 178 K HN 0.507 nan 8.250 nan 0.000 0.484 179 G N 1.942 110.739 108.800 -0.004 0.000 2.253 179 G HA2 -0.251 3.744 3.960 0.058 0.000 0.251 179 G HA3 -0.251 3.744 3.960 0.058 0.000 0.251 179 G C 0.007 174.897 174.900 -0.015 0.000 0.998 179 G CA -0.029 45.069 45.100 -0.003 0.000 0.621 179 G HN 0.469 nan 8.290 nan 0.000 0.524 180 K N 1.091 121.462 120.400 -0.048 0.000 2.138 180 K HA 0.635 4.990 4.320 0.058 0.000 0.251 180 K C 0.285 176.848 176.600 -0.062 0.000 1.015 180 K CA -0.000 56.224 56.287 -0.104 0.000 0.917 180 K CB 1.129 33.494 32.500 -0.225 0.000 1.021 180 K HN 0.268 nan 8.250 nan 0.000 0.485 181 S N 0.358 116.011 115.700 -0.078 0.000 2.638 181 S HA 0.330 4.835 4.470 0.058 0.000 0.298 181 S C -1.019 173.525 174.600 -0.093 0.000 1.111 181 S CA -0.721 57.435 58.200 -0.072 0.000 1.027 181 S CB 0.800 63.955 63.200 -0.075 0.000 1.064 181 S HN 0.527 nan 8.310 nan 0.000 0.525 182 Y N 2.248 122.396 120.300 -0.254 0.000 2.334 182 Y HA 0.606 5.196 4.550 0.066 0.000 0.336 182 Y C -1.043 174.646 175.900 -0.352 0.000 0.960 182 Y CA -1.184 56.722 58.100 -0.322 0.000 1.164 182 Y CB 0.610 38.710 38.460 -0.600 0.000 1.155 182 Y HN 0.528 nan 8.280 nan 0.000 0.478 183 L N 6.192 126.852 121.223 -0.938 0.000 2.265 183 L HA 0.472 4.847 4.340 0.058 0.000 0.288 183 L C -0.394 175.956 176.870 -0.866 0.000 1.058 183 L CA 0.155 54.591 54.840 -0.673 0.000 0.809 183 L CB 1.174 43.022 42.059 -0.353 0.000 1.179 183 L HN 0.652 nan 8.230 nan 0.000 0.429 184 S N 6.552 121.950 115.700 -0.503 0.000 2.420 184 S HA 0.573 5.078 4.470 0.058 0.000 0.313 184 S C -0.371 174.161 174.600 -0.113 0.000 1.079 184 S CA -0.655 57.408 58.200 -0.229 0.000 1.104 184 S CB -0.125 63.015 63.200 -0.099 0.000 0.969 184 S HN 0.540 nan 8.310 nan 0.000 0.471 185 I N 5.356 125.855 120.570 -0.118 0.000 2.307 185 I HA 0.572 4.777 4.170 0.058 0.000 0.289 185 I C 0.954 176.937 176.117 -0.224 0.000 1.021 185 I CA -0.146 61.107 61.300 -0.078 0.000 1.224 185 I CB 0.633 38.670 38.000 0.062 0.000 1.376 185 I HN 0.959 nan 8.210 nan 0.000 0.470 186 G N 4.163 112.869 108.800 -0.157 0.000 2.698 186 G HA2 -0.152 3.843 3.960 0.058 0.000 0.225 186 G HA3 -0.152 3.843 3.960 0.058 0.000 0.225 186 G C -0.476 174.384 174.900 -0.066 0.000 1.345 186 G CA -0.072 44.919 45.100 -0.182 0.000 0.871 186 G HN 0.619 nan 8.290 nan 0.000 0.540 187 S N -2.523 113.146 115.700 -0.052 0.000 3.362 187 S HA 0.727 5.232 4.470 0.058 0.000 0.235 187 S C 0.712 175.310 174.600 -0.003 0.000 1.026 187 S CA 0.362 58.565 58.200 0.005 0.000 1.257 187 S CB 0.803 64.011 63.200 0.014 0.000 1.187 187 S HN 1.452 nan 8.310 nan 0.000 0.660 188 V N 2.254 122.176 119.914 0.013 0.000 2.673 188 V HA 0.279 4.434 4.120 0.058 0.000 0.303 188 V C 0.314 176.410 176.094 0.004 0.000 1.046 188 V CA 0.224 62.532 62.300 0.014 0.000 1.126 188 V CB 1.051 32.885 31.823 0.018 0.000 0.934 188 V HN 0.655 nan 8.190 nan 0.000 0.487 189 S N 5.857 121.563 115.700 0.011 0.000 2.474 189 S HA 0.500 5.005 4.470 0.058 0.000 0.321 189 S C 0.244 174.858 174.600 0.022 0.000 1.080 189 S CA -0.639 57.569 58.200 0.013 0.000 1.106 189 S CB -0.000 63.210 63.200 0.017 0.000 0.984 189 S HN 0.724 nan 8.310 nan 0.000 0.464 190 M N 3.780 123.391 119.600 0.018 0.000 2.169 190 M HA -0.231 4.283 4.480 0.058 0.000 0.196 190 M C 1.043 177.348 176.300 0.009 0.000 0.355 190 M CA 0.930 56.238 55.300 0.013 0.000 0.396 190 M CB -2.120 30.486 32.600 0.010 0.000 1.125 190 M HN 1.129 nan 8.290 nan 0.000 0.939 191 G N 0.405 109.210 108.800 0.008 0.000 2.233 191 G HA2 -0.279 3.715 3.960 0.058 0.000 0.270 191 G HA3 -0.279 3.715 3.960 0.058 0.000 0.270 191 G C 0.039 174.939 174.900 -0.001 0.000 1.011 191 G CA 0.440 45.543 45.100 0.004 0.000 0.762 191 G HN 0.713 nan 8.290 nan 0.000 0.511 192 I N 0.795 121.369 120.570 0.007 0.000 2.436 192 I HA 0.298 4.503 4.170 0.058 0.000 0.289 192 I C 1.967 178.084 176.117 0.001 0.000 1.083 192 I CA 0.103 61.405 61.300 0.002 0.000 1.372 192 I CB 0.905 38.925 38.000 0.034 0.000 1.408 192 I HN 0.200 nan 8.210 nan 0.000 0.516 193 A N 5.779 128.587 122.820 -0.019 0.000 1.927 193 A HA -0.207 4.148 4.320 0.058 0.000 0.220 193 A C 2.219 179.787 177.584 -0.027 0.000 1.185 193 A CA 2.211 54.231 52.037 -0.028 0.000 0.639 193 A CB -1.022 17.949 19.000 -0.049 0.000 0.820 193 A HN 0.897 nan 8.150 nan 0.000 0.451 194 G N -0.769 108.018 108.800 -0.022 0.000 2.679 194 G HA2 0.022 4.017 3.960 0.058 0.000 0.212 194 G HA3 0.022 4.017 3.960 0.058 0.000 0.212 194 G C 1.505 176.412 174.900 0.012 0.000 1.137 194 G CA 1.290 46.377 45.100 -0.021 0.000 0.787 194 G HN 0.903 nan 8.290 nan 0.000 0.534 195 S N -0.627 115.092 115.700 0.032 0.000 2.575 195 S HA 0.288 4.792 4.470 0.058 0.000 0.215 195 S C 0.557 175.182 174.600 0.042 0.000 0.966 195 S CA -0.362 57.864 58.200 0.043 0.000 0.911 195 S CB 0.392 63.620 63.200 0.046 0.000 0.780 195 S HN -0.050 nan 8.310 nan 0.000 0.514 196 V N 2.575 122.509 119.914 0.033 0.000 2.498 196 V HA 0.315 4.470 4.120 0.058 0.000 0.279 196 V C -0.006 176.134 176.094 0.076 0.000 1.048 196 V CA -0.580 61.750 62.300 0.049 0.000 0.967 196 V CB 1.467 33.308 31.823 0.029 0.000 0.988 196 V HN 0.312 nan 8.190 nan 0.000 0.473 197 V N 5.848 125.837 119.914 0.127 0.000 2.383 197 V HA 0.290 4.445 4.120 0.058 0.000 0.275 197 V C 0.152 176.380 176.094 0.224 0.000 1.036 197 V CA -0.462 61.949 62.300 0.185 0.000 0.889 197 V CB 1.174 33.122 31.823 0.209 0.000 0.985 197 V HN 0.900 nan 8.190 nan 0.000 0.459 198 Q N 3.818 123.785 119.800 0.279 0.000 2.563 198 Q HA 0.267 4.642 4.340 0.058 0.000 0.232 198 Q C 0.706 176.935 176.000 0.383 0.000 1.106 198 Q CA -0.297 55.652 55.803 0.244 0.000 0.913 198 Q CB 1.124 29.945 28.738 0.138 0.000 1.175 198 Q HN 0.734 nan 8.270 nan 0.000 0.540 199 E N 1.506 121.913 120.200 0.345 0.000 2.147 199 E HA -0.289 4.095 4.350 0.058 0.000 0.199 199 E C 1.238 178.020 176.600 0.303 0.000 1.005 199 E CA 1.185 57.797 56.400 0.353 0.000 0.810 199 E CB 0.177 30.022 29.700 0.242 0.000 0.736 199 E HN 0.601 nan 8.360 nan 0.000 0.460 200 D N 0.313 120.854 120.400 0.236 0.000 2.133 200 D HA -0.201 4.474 4.640 0.058 0.000 0.192 200 D C 1.804 178.248 176.300 0.240 0.000 1.001 200 D CA 1.019 55.139 54.000 0.199 0.000 0.844 200 D CB -0.120 40.786 40.800 0.177 0.000 0.944 200 D HN 0.107 nan 8.370 nan 0.000 0.447 201 F N 0.663 120.671 119.950 0.097 0.000 2.075 201 F HA -0.194 4.354 4.527 0.035 0.000 0.297 201 F C 2.133 177.918 175.800 -0.026 0.000 1.113 201 F CA 1.422 59.423 58.000 0.002 0.000 1.218 201 F CB -0.996 37.808 39.000 -0.326 0.000 0.984 201 F HN -0.124 nan 8.300 nan 0.000 0.472 202 F N 0.904 120.754 119.950 -0.167 0.000 2.095 202 F HA -0.246 4.309 4.527 0.046 0.000 0.298 202 F C 2.831 178.527 175.800 -0.173 0.000 1.104 202 F CA 2.104 59.945 58.000 -0.265 0.000 1.232 202 F CB -1.211 37.748 39.000 -0.069 0.000 0.987 202 F HN 0.162 nan 8.300 nan 0.000 0.475 203 Q N 0.342 120.209 119.800 0.111 0.000 2.049 203 Q HA -0.173 4.202 4.340 0.058 0.000 0.198 203 Q C 1.789 177.780 176.000 -0.014 0.000 0.971 203 Q CA 1.646 57.482 55.803 0.054 0.000 0.833 203 Q CB -0.115 28.669 28.738 0.077 0.000 0.896 203 Q HN 0.342 nan 8.270 nan 0.000 0.434 204 N N -0.840 117.848 118.700 -0.020 0.000 2.333 204 N HA -0.065 4.709 4.740 0.058 0.000 0.178 204 N C 1.269 176.640 175.510 -0.232 0.000 1.018 204 N CA 0.949 53.936 53.050 -0.104 0.000 0.882 204 N CB -0.064 38.363 38.487 -0.099 0.000 0.984 204 N HN 0.331 nan 8.380 nan 0.000 0.434 205 Y N 0.656 120.827 120.300 -0.215 0.000 2.301 205 Y HA 0.247 4.819 4.550 0.036 0.000 0.295 205 Y C 2.046 177.813 175.900 -0.222 0.000 1.126 205 Y CA 0.521 58.490 58.100 -0.218 0.000 1.154 205 Y CB 0.044 38.327 38.460 -0.294 0.000 1.075 205 Y HN -0.116 nan 8.280 nan 0.000 0.534 206 L N -1.662 119.448 121.223 -0.189 0.000 2.590 206 L HA 0.349 4.724 4.340 0.058 0.000 0.227 206 L C 1.383 178.229 176.870 -0.040 0.000 1.099 206 L CA 0.526 55.305 54.840 -0.102 0.000 0.872 206 L CB -0.221 41.743 42.059 -0.158 0.000 1.088 206 L HN 0.316 nan 8.230 nan 0.000 0.479 207 G N 1.240 110.011 108.800 -0.047 0.000 2.273 207 G HA2 -0.294 3.701 3.960 0.058 0.000 0.280 207 G HA3 -0.294 3.701 3.960 0.058 0.000 0.280 207 G C 0.059 174.963 174.900 0.007 0.000 1.047 207 G CA 0.351 45.439 45.100 -0.020 0.000 0.869 207 G HN 0.256 nan 8.290 nan 0.000 0.502 208 M N -1.017 118.606 119.600 0.039 0.000 2.654 208 M HA 0.580 5.095 4.480 0.058 0.000 0.310 208 M C 0.989 177.328 176.300 0.064 0.000 1.211 208 M CA -0.733 54.606 55.300 0.065 0.000 0.947 208 M CB 1.383 34.066 32.600 0.139 0.000 1.647 208 M HN 0.160 nan 8.290 nan 0.000 0.481 209 R N 0.902 121.416 120.500 0.023 0.000 2.573 209 R HA 0.462 4.837 4.340 0.058 0.000 0.272 209 R C -0.861 175.402 176.300 -0.063 0.000 1.009 209 R CA -0.873 55.230 56.100 0.004 0.000 1.059 209 R CB 0.777 31.077 30.300 -0.001 0.000 1.112 209 R HN 0.574 nan 8.270 nan 0.000 0.517 210 N N 1.762 120.421 118.700 -0.068 0.000 2.443 210 N HA 0.168 4.942 4.740 0.058 0.000 0.269 210 N C -1.042 174.329 175.510 -0.232 0.000 0.985 210 N CA -0.312 52.602 53.050 -0.226 0.000 0.921 210 N CB 1.877 40.271 38.487 -0.155 0.000 1.195 210 N HN 0.379 nan 8.380 nan 0.000 0.492 211 E N 1.689 121.665 120.200 -0.374 0.000 2.207 211 E HA 0.430 4.814 4.350 0.058 0.000 0.270 211 E C -0.941 175.398 176.600 -0.436 0.000 0.927 211 E CA -0.463 55.803 56.400 -0.224 0.000 0.799 211 E CB 1.752 31.374 29.700 -0.131 0.000 1.172 211 E HN 0.384 nan 8.360 nan 0.000 0.404 212 Y N -0.596 119.689 120.300 -0.025 0.000 2.492 212 Y HA 0.541 5.119 4.550 0.048 0.000 0.346 212 Y C -0.398 175.499 175.900 -0.006 0.000 0.997 212 Y CA -1.030 57.059 58.100 -0.018 0.000 1.025 212 Y CB 2.194 40.651 38.460 -0.005 0.000 1.263 212 Y HN 0.175 nan 8.280 nan 0.000 0.454 213 V N 3.180 123.184 119.914 0.149 0.000 2.697 213 V HA 0.282 4.436 4.120 0.058 0.000 0.300 213 V C -1.126 175.025 176.094 0.095 0.000 1.115 213 V CA -0.613 61.754 62.300 0.111 0.000 0.912 213 V CB 1.585 33.467 31.823 0.098 0.000 1.024 213 V HN 0.938 nan 8.190 nan 0.000 0.431 214 D N 5.444 125.897 120.400 0.087 0.000 2.443 214 D HA 0.132 4.806 4.640 0.058 0.000 0.239 214 D C 1.198 177.546 176.300 0.080 0.000 1.136 214 D CA -0.172 53.867 54.000 0.065 0.000 0.879 214 D CB 1.485 42.327 40.800 0.071 0.000 1.195 214 D HN 0.698 nan 8.370 nan 0.000 0.443 215 M N 1.929 121.530 119.600 0.003 0.000 2.446 215 M HA -0.174 4.340 4.480 0.058 0.000 0.263 215 M C 2.136 178.549 176.300 0.187 0.000 1.066 215 M CA 0.792 56.065 55.300 -0.046 0.000 1.087 215 M CB -0.182 32.272 32.600 -0.242 0.000 1.406 215 M HN 0.390 nan 8.290 nan 0.000 0.459 216 S N 0.008 115.834 115.700 0.211 0.000 2.465 216 S HA -0.186 4.318 4.470 0.058 0.000 0.241 216 S C 1.544 176.281 174.600 0.228 0.000 1.000 216 S CA 1.489 59.837 58.200 0.246 0.000 0.964 216 S CB -0.366 62.940 63.200 0.176 0.000 0.763 216 S HN 0.496 nan 8.310 nan 0.000 0.512 217 E N 1.250 121.585 120.200 0.224 0.000 2.110 217 E HA -0.089 4.296 4.350 0.058 0.000 0.193 217 E C 1.317 178.016 176.600 0.165 0.000 0.988 217 E CA 1.186 57.688 56.400 0.170 0.000 0.804 217 E CB -0.616 29.176 29.700 0.152 0.000 0.745 217 E HN 0.554 nan 8.360 nan 0.000 0.458 218 F N -0.253 119.694 119.950 -0.005 0.000 2.216 218 F HA -0.120 4.441 4.527 0.057 0.000 0.300 218 F C 2.233 178.053 175.800 0.033 0.000 1.085 218 F CA 0.879 58.851 58.000 -0.047 0.000 1.326 218 F CB -0.593 38.260 39.000 -0.245 0.000 1.027 218 F HN -0.025 nan 8.300 nan 0.000 0.497 219 V N 0.006 120.093 119.914 0.287 0.000 2.270 219 V HA -0.286 3.869 4.120 0.058 0.000 0.245 219 V C 2.550 178.716 176.094 0.120 0.000 1.043 219 V CA 2.073 64.478 62.300 0.175 0.000 1.014 219 V CB -0.714 31.233 31.823 0.205 0.000 0.645 219 V HN 0.214 nan 8.190 nan 0.000 0.447 220 R N 0.205 120.767 120.500 0.104 0.000 2.094 220 R HA -0.203 4.172 4.340 0.058 0.000 0.239 220 R C 2.567 178.870 176.300 0.006 0.000 1.137 220 R CA 2.016 58.149 56.100 0.055 0.000 0.943 220 R CB -0.261 30.066 30.300 0.044 0.000 0.850 220 R HN 0.415 nan 8.270 nan 0.000 0.433 221 R N -0.033 120.446 120.500 -0.035 0.000 2.096 221 R HA -0.088 4.286 4.340 0.058 0.000 0.235 221 R C 2.372 178.686 176.300 0.024 0.000 1.127 221 R CA 1.572 57.622 56.100 -0.083 0.000 0.968 221 R CB -0.287 29.914 30.300 -0.165 0.000 0.861 221 R HN 0.366 nan 8.270 nan 0.000 0.440 222 I N 0.742 121.340 120.570 0.046 0.000 2.193 222 I HA -0.216 3.989 4.170 0.058 0.000 0.240 222 I C 2.256 178.430 176.117 0.094 0.000 1.084 222 I CA 1.095 62.450 61.300 0.090 0.000 1.365 222 I CB -0.227 37.811 38.000 0.063 0.000 1.064 222 I HN 0.083 nan 8.210 nan 0.000 0.410 223 E N 0.909 121.153 120.200 0.073 0.000 2.058 223 E HA -0.153 4.232 4.350 0.058 0.000 0.194 223 E C 2.014 178.631 176.600 0.028 0.000 0.997 223 E CA 1.269 57.707 56.400 0.064 0.000 0.801 223 E CB -0.251 29.496 29.700 0.078 0.000 0.746 223 E HN 0.491 nan 8.360 nan 0.000 0.450 224 L N 0.164 121.387 121.223 0.000 0.000 2.629 224 L HA 0.196 4.571 4.340 0.058 0.000 0.230 224 L C 0.905 177.697 176.870 -0.131 0.000 1.151 224 L CA 0.119 54.938 54.840 -0.036 0.000 0.924 224 L CB -0.405 41.642 42.059 -0.020 0.000 1.137 224 L HN 0.141 nan 8.230 nan 0.000 0.457 225 G N 1.674 110.384 108.800 -0.150 0.000 2.390 225 G HA2 -0.300 3.695 3.960 0.058 0.000 0.299 225 G HA3 -0.300 3.695 3.960 0.058 0.000 0.299 225 G C 0.231 174.720 174.900 -0.684 0.000 1.002 225 G CA 0.049 44.870 45.100 -0.466 0.000 0.979 225 G HN 0.443 nan 8.290 nan 0.000 0.513 226 I N 1.151 121.453 120.570 -0.448 0.000 2.227 226 I HA 0.445 4.650 4.170 0.058 0.000 0.297 226 I C 0.414 176.380 176.117 -0.252 0.000 1.173 226 I CA -0.486 60.492 61.300 -0.537 0.000 1.356 226 I CB -0.485 37.116 38.000 -0.666 0.000 1.485 226 I HN 0.404 nan 8.210 nan 0.000 0.604 227 Y N 2.119 122.287 120.300 -0.221 0.000 2.841 227 Y HA 0.217 4.802 4.550 0.057 0.000 0.373 227 Y C -0.922 174.925 175.900 -0.088 0.000 1.170 227 Y CA -1.772 56.234 58.100 -0.157 0.000 1.196 227 Y CB 0.224 38.582 38.460 -0.171 0.000 1.433 227 Y HN 0.103 nan 8.280 nan 0.000 0.479 228 D N 2.396 122.899 120.400 0.172 0.000 2.357 228 D HA 0.087 4.762 4.640 0.058 0.000 0.265 228 D C 0.562 176.989 176.300 0.213 0.000 1.334 228 D CA 0.413 54.484 54.000 0.120 0.000 0.984 228 D CB 0.778 41.647 40.800 0.114 0.000 1.077 228 D HN 0.708 nan 8.370 nan 0.000 0.514 229 K N 2.218 122.660 120.400 0.069 0.000 2.152 229 K HA -0.166 4.188 4.320 0.058 0.000 0.206 229 K C 1.526 178.241 176.600 0.191 0.000 1.048 229 K CA 0.963 57.342 56.287 0.153 0.000 0.933 229 K CB 0.313 32.805 32.500 -0.013 0.000 0.721 229 K HN 0.473 nan 8.250 nan 0.000 0.447 230 E N 0.534 120.798 120.200 0.106 0.000 2.152 230 E HA -0.157 4.228 4.350 0.058 0.000 0.192 230 E C 1.953 178.590 176.600 0.062 0.000 0.983 230 E CA 0.687 57.131 56.400 0.073 0.000 0.818 230 E CB 0.200 29.927 29.700 0.046 0.000 0.758 230 E HN 0.265 nan 8.360 nan 0.000 0.467 231 E N -0.083 120.171 120.200 0.089 0.000 2.107 231 E HA -0.196 4.189 4.350 0.058 0.000 0.191 231 E C 1.854 178.424 176.600 -0.050 0.000 0.982 231 E CA 0.603 57.038 56.400 0.059 0.000 0.809 231 E CB -0.070 29.707 29.700 0.127 0.000 0.756 231 E HN 0.336 nan 8.360 nan 0.000 0.459 232 Y N 1.841 122.101 120.300 -0.067 0.000 2.114 232 Y HA -0.278 4.307 4.550 0.058 0.000 0.282 232 Y C 2.150 177.929 175.900 -0.202 0.000 1.165 232 Y CA 2.056 60.060 58.100 -0.160 0.000 1.148 232 Y CB 0.026 38.494 38.460 0.014 0.000 0.972 232 Y HN 0.020 nan 8.280 nan 0.000 0.504 233 E N 0.691 120.726 120.200 -0.275 0.000 2.038 233 E HA -0.218 4.166 4.350 0.058 0.000 0.195 233 E C 2.266 178.666 176.600 -0.332 0.000 1.000 233 E CA 1.638 57.830 56.400 -0.345 0.000 0.803 233 E CB -0.466 29.177 29.700 -0.095 0.000 0.750 233 E HN 0.583 nan 8.360 nan 0.000 0.448 234 R N 0.577 120.949 120.500 -0.213 0.000 2.091 234 R HA -0.112 4.263 4.340 0.058 0.000 0.238 234 R C 2.385 178.529 176.300 -0.260 0.000 1.136 234 R CA 1.384 57.395 56.100 -0.149 0.000 0.959 234 R CB -0.461 29.812 30.300 -0.044 0.000 0.856 234 R HN 0.146 nan 8.270 nan 0.000 0.437 235 A N 1.220 123.671 122.820 -0.615 0.000 1.902 235 A HA -0.166 4.188 4.320 0.058 0.000 0.217 235 A C 2.101 179.294 177.584 -0.652 0.000 1.181 235 A CA 1.139 52.501 52.037 -1.124 0.000 0.623 235 A CB -0.445 17.355 19.000 -1.999 0.000 0.818 235 A HN 0.233 nan 8.150 nan 0.000 0.443 236 L N -0.133 120.682 121.223 -0.679 0.000 2.093 236 L HA -0.084 4.291 4.340 0.058 0.000 0.208 236 L C 2.275 178.911 176.870 -0.390 0.000 1.085 236 L CA 2.538 57.028 54.840 -0.585 0.000 0.755 236 L CB -0.481 41.145 42.059 -0.722 0.000 0.904 236 L HN 0.471 nan 8.230 nan 0.000 0.435 237 K N -1.789 118.442 120.400 -0.282 0.000 2.097 237 K HA -0.248 4.107 4.320 0.058 0.000 0.205 237 K C 2.120 178.667 176.600 -0.089 0.000 1.050 237 K CA 1.525 57.708 56.287 -0.172 0.000 0.938 237 K CB -0.484 31.950 32.500 -0.110 0.000 0.718 237 K HN 0.461 nan 8.250 nan 0.000 0.442 238 W N 0.898 122.084 121.300 -0.191 0.000 2.381 238 W HA -0.179 4.516 4.660 0.058 0.000 0.301 238 W C 1.513 177.961 176.519 -0.120 0.000 1.205 238 W CA 1.196 58.501 57.345 -0.066 0.000 1.285 238 W CB -0.269 29.257 29.460 0.111 0.000 1.133 238 W HN -0.186 nan 8.180 nan 0.000 0.521 239 V N 1.755 121.624 119.914 -0.074 0.000 2.287 239 V HA -0.349 3.806 4.120 0.058 0.000 0.248 239 V C 2.520 178.212 176.094 -0.671 0.000 1.053 239 V CA 2.202 64.231 62.300 -0.453 0.000 1.027 239 V CB -0.943 30.485 31.823 -0.657 0.000 0.646 239 V HN 0.073 nan 8.190 nan 0.000 0.447 240 K N 0.199 120.258 120.400 -0.568 0.000 2.147 240 K HA -0.152 4.203 4.320 0.058 0.000 0.205 240 K C 1.931 178.311 176.600 -0.368 0.000 1.049 240 K CA 1.346 57.335 56.287 -0.497 0.000 0.936 240 K CB -0.284 31.988 32.500 -0.381 0.000 0.722 240 K HN 0.638 nan 8.250 nan 0.000 0.446 241 E N 0.094 120.088 120.200 -0.344 0.000 2.318 241 E HA 0.022 4.406 4.350 0.058 0.000 0.193 241 E C 1.063 177.469 176.600 -0.323 0.000 0.998 241 E CA 0.355 56.589 56.400 -0.276 0.000 0.859 241 E CB 0.185 29.759 29.700 -0.211 0.000 0.812 241 E HN 0.293 nan 8.360 nan 0.000 0.492 242 N N -0.440 117.963 118.700 -0.495 0.000 2.193 242 N HA 0.081 4.855 4.740 0.058 0.000 0.210 242 N C -0.487 174.834 175.510 -0.315 0.000 1.215 242 N CA 0.086 52.854 53.050 -0.470 0.000 0.901 242 N CB 1.043 39.042 38.487 -0.813 0.000 1.060 242 N HN -0.011 nan 8.380 nan 0.000 0.508 243 C N 3.041 122.121 119.300 -0.367 0.000 2.223 243 C HA 0.355 4.849 4.460 0.058 0.000 0.324 243 C C 0.511 175.494 174.990 -0.011 0.000 1.196 243 C CA -1.117 57.806 59.018 -0.159 0.000 1.628 243 C CB -0.211 27.107 27.740 -0.704 0.000 2.229 243 C HN 0.075 nan 8.230 nan 0.000 0.486 244 K N 2.253 122.793 120.400 0.233 0.000 2.276 244 K HA 0.427 4.781 4.320 0.058 0.000 0.283 244 K C -0.556 176.234 176.600 0.317 0.000 1.044 244 K CA -0.300 56.097 56.287 0.183 0.000 0.944 244 K CB 0.943 33.531 32.500 0.146 0.000 1.012 244 K HN 0.408 nan 8.250 nan 0.000 0.472 245 V N 3.096 123.149 119.914 0.231 0.000 2.364 245 V HA 0.204 4.359 4.120 0.058 0.000 0.272 245 V C 0.845 177.080 176.094 0.235 0.000 1.036 245 V CA -0.515 61.970 62.300 0.308 0.000 0.880 245 V CB 1.052 33.051 31.823 0.293 0.000 0.991 245 V HN 0.955 nan 8.190 nan 0.000 0.460 246 G N 5.966 114.912 108.800 0.244 0.000 2.563 246 G HA2 0.512 4.506 3.960 0.058 0.000 0.283 246 G HA3 0.512 4.506 3.960 0.058 0.000 0.283 246 G C -2.691 172.304 174.900 0.158 0.000 1.309 246 G CA -1.374 43.829 45.100 0.172 0.000 1.022 246 G HN 0.564 nan 8.290 nan 0.000 0.501 247 P HA 0.072 nan 4.420 nan 0.000 0.267 247 P C -0.614 176.747 177.300 0.101 0.000 1.200 247 P CA -0.018 63.140 63.100 0.097 0.000 0.772 247 P CB 0.629 32.372 31.700 0.071 0.000 0.855 248 D N 2.079 122.532 120.400 0.089 0.000 2.313 248 D HA 0.062 4.737 4.640 0.058 0.000 0.239 248 D C 0.397 176.727 176.300 0.051 0.000 1.142 248 D CA -0.044 54.003 54.000 0.078 0.000 0.847 248 D CB 0.179 41.025 40.800 0.077 0.000 1.082 248 D HN 0.104 nan 8.370 nan 0.000 0.480 249 N N 2.504 121.227 118.700 0.039 0.000 2.412 249 N HA 0.002 4.777 4.740 0.058 0.000 0.184 249 N C -0.188 175.312 175.510 -0.017 0.000 1.101 249 N CA -0.005 53.048 53.050 0.006 0.000 0.881 249 N CB 0.133 38.613 38.487 -0.012 0.000 0.969 249 N HN 0.396 nan 8.380 nan 0.000 0.459 250 N N 1.317 120.022 118.700 0.008 0.000 2.483 250 N HA 0.030 4.805 4.740 0.058 0.000 0.264 250 N C -0.238 175.292 175.510 0.032 0.000 1.197 250 N CA 0.309 53.362 53.050 0.006 0.000 0.927 250 N CB 0.713 39.249 38.487 0.081 0.000 1.065 250 N HN 0.085 nan 8.380 nan 0.000 0.461 251 R N 2.295 122.801 120.500 0.011 0.000 2.220 251 R HA 0.039 4.414 4.340 0.058 0.000 0.340 251 R C 0.619 177.019 176.300 0.165 0.000 1.076 251 R CA -0.427 55.710 56.100 0.061 0.000 0.920 251 R CB 0.453 30.756 30.300 0.006 0.000 1.062 251 R HN 0.570 nan 8.270 nan 0.000 0.469 252 D N 2.790 123.256 120.400 0.109 0.000 4.542 252 D HA -0.320 4.355 4.640 0.058 0.000 0.406 252 D C 1.532 177.894 176.300 0.103 0.000 1.577 252 D CA 2.595 56.650 54.000 0.091 0.000 1.224 252 D CB -0.674 40.163 40.800 0.062 0.000 0.445 252 D HN 0.804 nan 8.370 nan 0.000 0.966 253 G N -0.951 107.935 108.800 0.143 0.000 2.527 253 G HA2 -0.092 3.903 3.960 0.058 0.000 0.219 253 G HA3 -0.092 3.903 3.960 0.058 0.000 0.219 253 G C 1.050 175.868 174.900 -0.136 0.000 1.117 253 G CA 0.604 45.714 45.100 0.015 0.000 0.759 253 G HN 0.337 nan 8.290 nan 0.000 0.556 254 F N -0.249 119.689 119.950 -0.021 0.000 2.729 254 F HA 0.399 4.960 4.527 0.057 0.000 0.315 254 F C 1.018 176.807 175.800 -0.018 0.000 1.102 254 F CA -0.800 57.186 58.000 -0.023 0.000 1.204 254 F CB 0.629 39.611 39.000 -0.030 0.000 1.052 254 F HN -0.174 nan 8.300 nan 0.000 0.551 255 K N 1.588 122.069 120.400 0.135 0.000 2.249 255 K HA 0.381 4.736 4.320 0.058 0.000 0.280 255 K C 0.291 176.910 176.600 0.033 0.000 1.033 255 K CA -0.380 55.953 56.287 0.077 0.000 0.946 255 K CB 1.063 33.600 32.500 0.062 0.000 1.005 255 K HN 0.058 nan 8.250 nan 0.000 0.469 256 R N 0.982 121.492 120.500 0.017 0.000 2.459 256 R HA 0.095 4.470 4.340 0.058 0.000 0.281 256 R C 0.637 176.939 176.300 0.003 0.000 1.050 256 R CA -0.379 55.715 56.100 -0.009 0.000 1.055 256 R CB 0.973 31.250 30.300 -0.039 0.000 1.045 256 R HN 0.725 nan 8.270 nan 0.000 0.495 257 T N -1.999 112.554 114.554 -0.001 0.000 2.640 257 T HA -0.075 4.309 4.350 0.058 0.000 0.316 257 T C 1.180 175.897 174.700 0.028 0.000 1.036 257 T CA -0.298 61.809 62.100 0.012 0.000 1.009 257 T CB 0.718 69.589 68.868 0.005 0.000 1.017 257 T HN 0.756 nan 8.240 nan 0.000 0.530 258 E N -0.286 119.937 120.200 0.039 0.000 2.107 258 E HA -0.169 4.216 4.350 0.058 0.000 0.191 258 E C 2.043 178.681 176.600 0.064 0.000 0.982 258 E CA 1.043 57.479 56.400 0.060 0.000 0.809 258 E CB -0.110 29.623 29.700 0.055 0.000 0.756 258 E HN 0.859 nan 8.360 nan 0.000 0.459 259 E N 0.345 120.571 120.200 0.043 0.000 2.051 259 E HA -0.253 4.131 4.350 0.058 0.000 0.192 259 E C 2.180 178.805 176.600 0.042 0.000 0.991 259 E CA 1.397 57.822 56.400 0.042 0.000 0.799 259 E CB 0.047 29.762 29.700 0.025 0.000 0.748 259 E HN 0.349 nan 8.360 nan 0.000 0.449 260 Q N 0.335 120.146 119.800 0.019 0.000 2.061 260 Q HA -0.190 4.185 4.340 0.058 0.000 0.204 260 Q C 2.237 178.245 176.000 0.014 0.000 0.984 260 Q CA 1.696 57.497 55.803 -0.004 0.000 0.846 260 Q CB -0.110 28.605 28.738 -0.037 0.000 0.902 260 Q HN 0.178 nan 8.270 nan 0.000 0.421 261 K N 0.410 120.833 120.400 0.038 0.000 2.152 261 K HA -0.231 4.124 4.320 0.058 0.000 0.206 261 K C 2.025 178.763 176.600 0.230 0.000 1.048 261 K CA 1.443 57.786 56.287 0.093 0.000 0.933 261 K CB -0.040 32.556 32.500 0.161 0.000 0.721 261 K HN 0.103 nan 8.250 nan 0.000 0.447 262 E N 1.672 121.996 120.200 0.206 0.000 2.107 262 E HA -0.161 4.224 4.350 0.058 0.000 0.191 262 E C 1.798 178.527 176.600 0.214 0.000 0.982 262 E CA 1.446 57.994 56.400 0.248 0.000 0.809 262 E CB 0.048 29.839 29.700 0.151 0.000 0.756 262 E HN 0.155 nan 8.360 nan 0.000 0.459 263 K N 0.004 120.484 120.400 0.134 0.000 2.097 263 K HA -0.145 4.210 4.320 0.058 0.000 0.205 263 K C 1.332 178.004 176.600 0.119 0.000 1.050 263 K CA 1.582 57.935 56.287 0.110 0.000 0.938 263 K CB -0.102 32.434 32.500 0.060 0.000 0.718 263 K HN 0.068 nan 8.250 nan 0.000 0.442 264 D N 0.046 120.497 120.400 0.084 0.000 2.123 264 D HA -0.193 4.482 4.640 0.058 0.000 0.196 264 D C 1.491 177.863 176.300 0.120 0.000 0.992 264 D CA 1.181 55.198 54.000 0.028 0.000 0.833 264 D CB -0.306 40.395 40.800 -0.164 0.000 0.954 264 D HN 0.386 nan 8.370 nan 0.000 0.455 265 W N 1.354 122.765 121.300 0.186 0.000 2.355 265 W HA -0.099 4.596 4.660 0.058 0.000 0.309 265 W C 2.564 179.026 176.519 -0.097 0.000 1.206 265 W CA 0.633 57.955 57.345 -0.039 0.000 1.284 265 W CB -0.073 29.281 29.460 -0.177 0.000 1.145 265 W HN 0.019 nan 8.180 nan 0.000 0.502 266 E N 0.338 120.691 120.200 0.256 0.000 2.023 266 E HA -0.270 4.115 4.350 0.058 0.000 0.196 266 E C 1.906 178.612 176.600 0.176 0.000 1.003 266 E CA 1.888 58.429 56.400 0.234 0.000 0.809 266 E CB -0.603 29.235 29.700 0.229 0.000 0.755 266 E HN 0.322 nan 8.360 nan 0.000 0.449 267 I N 1.030 121.677 120.570 0.128 0.000 2.286 267 I HA -0.250 3.954 4.170 0.058 0.000 0.248 267 I C 2.389 178.575 176.117 0.116 0.000 1.115 267 I CA 0.701 62.063 61.300 0.104 0.000 1.392 267 I CB -0.183 37.909 38.000 0.153 0.000 1.065 267 I HN 0.008 nan 8.210 nan 0.000 0.418 268 S N 0.357 116.133 115.700 0.126 0.000 2.368 268 S HA -0.122 4.383 4.470 0.058 0.000 0.225 268 S C 2.089 176.792 174.600 0.170 0.000 1.030 268 S CA 1.173 59.459 58.200 0.143 0.000 0.999 268 S CB -0.202 63.054 63.200 0.093 0.000 0.844 268 S HN 0.238 nan 8.310 nan 0.000 0.459 269 V N 1.880 121.830 119.914 0.059 0.000 2.453 269 V HA -0.133 4.022 4.120 0.058 0.000 0.247 269 V C 2.182 178.290 176.094 0.022 0.000 1.048 269 V CA 1.474 63.794 62.300 0.034 0.000 1.049 269 V CB -0.514 31.211 31.823 -0.163 0.000 0.672 269 V HN 0.421 nan 8.190 nan 0.000 0.457 270 K N -0.366 120.005 120.400 -0.049 0.000 2.057 270 K HA -0.090 4.265 4.320 0.058 0.000 0.206 270 K C 2.202 178.680 176.600 -0.203 0.000 1.050 270 K CA 1.458 57.560 56.287 -0.309 0.000 0.935 270 K CB -0.277 31.924 32.500 -0.499 0.000 0.715 270 K HN 0.358 nan 8.250 nan 0.000 0.439 271 M N 0.617 120.190 119.600 -0.045 0.000 2.108 271 M HA -0.211 4.303 4.480 0.058 0.000 0.261 271 M C 2.437 178.706 176.300 -0.052 0.000 1.066 271 M CA 1.726 57.039 55.300 0.022 0.000 1.107 271 M CB -0.431 32.181 32.600 0.020 0.000 1.356 271 M HN 0.245 nan 8.290 nan 0.000 0.406 272 A N 0.588 123.409 122.820 0.001 0.000 1.877 272 A HA -0.141 4.213 4.320 0.058 0.000 0.216 272 A C 2.078 179.612 177.584 -0.083 0.000 1.186 272 A CA 1.482 53.506 52.037 -0.022 0.000 0.620 272 A CB -0.961 18.201 19.000 0.270 0.000 0.822 272 A HN 0.471 nan 8.150 nan 0.000 0.443 273 L N -0.620 120.583 121.223 -0.033 0.000 2.017 273 L HA -0.175 4.200 4.340 0.058 0.000 0.208 273 L C 2.523 179.279 176.870 -0.190 0.000 1.073 273 L CA 1.321 56.121 54.840 -0.066 0.000 0.745 273 L CB -0.645 41.380 42.059 -0.057 0.000 0.894 273 L HN 0.360 nan 8.230 nan 0.000 0.432 274 I N 0.128 120.522 120.570 -0.295 0.000 2.226 274 I HA -0.276 3.929 4.170 0.058 0.000 0.245 274 I C 2.871 178.710 176.117 -0.463 0.000 1.100 274 I CA 1.147 62.172 61.300 -0.458 0.000 1.374 274 I CB -0.502 37.019 38.000 -0.798 0.000 1.057 274 I HN 0.211 nan 8.210 nan 0.000 0.413 275 A N 0.814 123.422 122.820 -0.354 0.000 1.877 275 A HA -0.254 4.101 4.320 0.058 0.000 0.216 275 A C 2.481 179.912 177.584 -0.254 0.000 1.186 275 A CA 1.784 53.724 52.037 -0.163 0.000 0.620 275 A CB -0.678 18.173 19.000 -0.248 0.000 0.822 275 A HN 0.336 nan 8.150 nan 0.000 0.443 276 R N -0.502 119.774 120.500 -0.374 0.000 2.081 276 R HA -0.156 4.219 4.340 0.058 0.000 0.235 276 R C 1.288 177.391 176.300 -0.328 0.000 1.131 276 R CA 1.735 57.534 56.100 -0.502 0.000 0.960 276 R CB -0.371 29.567 30.300 -0.603 0.000 0.856 276 R HN 0.454 nan 8.270 nan 0.000 0.436 277 D N 0.682 120.940 120.400 -0.237 0.000 2.178 277 D HA -0.151 4.524 4.640 0.058 0.000 0.201 277 D C 1.948 178.165 176.300 -0.138 0.000 0.980 277 D CA 0.897 54.799 54.000 -0.164 0.000 0.842 277 D CB -0.057 40.659 40.800 -0.141 0.000 0.948 277 D HN 0.293 nan 8.370 nan 0.000 0.472 278 L N -0.155 120.977 121.223 -0.151 0.000 2.109 278 L HA -0.080 4.295 4.340 0.058 0.000 0.207 278 L C 2.515 179.347 176.870 -0.064 0.000 1.086 278 L CA 0.720 55.503 54.840 -0.095 0.000 0.760 278 L CB -0.173 41.844 42.059 -0.070 0.000 0.910 278 L HN 0.009 nan 8.230 nan 0.000 0.437 279 M N -0.922 118.630 119.600 -0.080 0.000 2.156 279 M HA -0.096 4.419 4.480 0.058 0.000 0.264 279 M C 1.564 177.874 176.300 0.016 0.000 1.067 279 M CA 1.424 56.705 55.300 -0.032 0.000 1.131 279 M CB 0.033 32.609 32.600 -0.040 0.000 1.368 279 M HN 0.235 nan 8.290 nan 0.000 0.416 280 V N -3.594 116.296 119.914 -0.041 0.000 3.252 280 V HA 0.597 4.751 4.120 0.058 0.000 0.320 280 V C 0.567 176.636 176.094 -0.042 0.000 1.459 280 V CA -0.115 62.171 62.300 -0.023 0.000 1.095 280 V CB -0.813 30.984 31.823 -0.044 0.000 0.997 280 V HN 0.573 nan 8.190 nan 0.000 0.469 281 G N 1.171 109.942 108.800 -0.048 0.000 2.796 281 G HA2 -0.147 3.848 3.960 0.058 0.000 0.226 281 G HA3 -0.147 3.848 3.960 0.058 0.000 0.226 281 G C -0.525 174.347 174.900 -0.046 0.000 1.381 281 G CA 0.186 45.262 45.100 -0.040 0.000 0.867 281 G HN 1.043 nan 8.290 nan 0.000 0.552 282 N N -0.596 118.087 118.700 -0.028 0.000 2.905 282 N HA 0.211 4.985 4.740 0.058 0.000 0.255 282 N C 0.769 176.276 175.510 -0.004 0.000 1.199 282 N CA -0.242 52.796 53.050 -0.020 0.000 0.911 282 N CB 1.607 40.080 38.487 -0.024 0.000 1.550 282 N HN 0.651 nan 8.380 nan 0.000 0.599 283 K N 2.443 122.842 120.400 -0.002 0.000 2.218 283 K HA -0.116 4.239 4.320 0.058 0.000 0.205 283 K C 1.507 178.114 176.600 0.011 0.000 1.046 283 K CA 1.681 57.971 56.287 0.004 0.000 0.933 283 K CB 0.193 32.693 32.500 0.001 0.000 0.728 283 K HN 0.383 nan 8.250 nan 0.000 0.454 284 K N 0.428 120.836 120.400 0.013 0.000 2.147 284 K HA -0.013 4.342 4.320 0.058 0.000 0.205 284 K C 1.716 178.332 176.600 0.027 0.000 1.049 284 K CA 1.299 57.597 56.287 0.018 0.000 0.936 284 K CB -0.231 32.282 32.500 0.021 0.000 0.722 284 K HN 0.248 nan 8.250 nan 0.000 0.446 285 L N 0.336 121.577 121.223 0.030 0.000 2.083 285 L HA -0.144 4.230 4.340 0.058 0.000 0.209 285 L C 2.519 179.449 176.870 0.100 0.000 1.083 285 L CA 1.659 56.537 54.840 0.063 0.000 0.752 285 L CB -0.484 41.599 42.059 0.038 0.000 0.899 285 L HN 0.410 nan 8.230 nan 0.000 0.433 286 E N 0.769 121.003 120.200 0.056 0.000 2.051 286 E HA -0.249 4.136 4.350 0.058 0.000 0.192 286 E C 1.924 178.538 176.600 0.022 0.000 0.991 286 E CA 1.506 57.928 56.400 0.038 0.000 0.799 286 E CB 0.055 29.766 29.700 0.019 0.000 0.748 286 E HN 0.524 nan 8.360 nan 0.000 0.449 287 E N 0.149 120.361 120.200 0.020 0.000 2.118 287 E HA -0.207 4.178 4.350 0.058 0.000 0.195 287 E C 2.004 178.610 176.600 0.009 0.000 0.992 287 E CA 1.243 57.648 56.400 0.009 0.000 0.804 287 E CB -0.238 29.468 29.700 0.009 0.000 0.741 287 E HN 0.433 nan 8.360 nan 0.000 0.458 288 M N -0.305 119.320 119.600 0.042 0.000 2.659 288 M HA 0.061 4.576 4.480 0.058 0.000 0.243 288 M C 1.066 177.370 176.300 0.007 0.000 1.111 288 M CA 0.856 56.196 55.300 0.068 0.000 1.070 288 M CB 0.447 33.136 32.600 0.148 0.000 1.525 288 M HN 0.359 nan 8.290 nan 0.000 0.517 289 G N -0.125 108.637 108.800 -0.063 0.000 2.144 289 G HA2 -0.267 3.727 3.960 0.058 0.000 0.218 289 G HA3 -0.267 3.727 3.960 0.058 0.000 0.218 289 G C -0.278 174.371 174.900 -0.417 0.000 0.988 289 G CA -0.525 44.428 45.100 -0.244 0.000 0.659 289 G HN 0.538 nan 8.290 nan 0.000 0.522 290 Y N 0.985 121.266 120.300 -0.032 0.000 2.635 290 Y HA 0.476 5.060 4.550 0.058 0.000 0.373 290 Y C 1.922 177.808 175.900 -0.024 0.000 1.000 290 Y CA -0.042 58.040 58.100 -0.030 0.000 1.219 290 Y CB 0.731 39.168 38.460 -0.039 0.000 1.294 290 Y HN 0.135 nan 8.280 nan 0.000 0.612 291 G N 0.148 108.977 108.800 0.047 0.000 2.442 291 G HA2 -0.299 3.696 3.960 0.058 0.000 0.219 291 G HA3 -0.299 3.696 3.960 0.058 0.000 0.219 291 G C 1.509 176.434 174.900 0.041 0.000 1.141 291 G CA 1.095 46.215 45.100 0.033 0.000 0.763 291 G HN 0.571 nan 8.290 nan 0.000 0.554 292 E N 0.298 120.528 120.200 0.050 0.000 2.047 292 E HA -0.134 4.250 4.350 0.058 0.000 0.191 292 E C 2.365 178.992 176.600 0.045 0.000 0.987 292 E CA 1.234 57.660 56.400 0.043 0.000 0.799 292 E CB -0.035 29.692 29.700 0.046 0.000 0.752 292 E HN 0.392 nan 8.360 nan 0.000 0.449 293 E N 0.598 120.839 120.200 0.068 0.000 2.160 293 E HA -0.163 4.221 4.350 0.058 0.000 0.195 293 E C 1.809 178.418 176.600 0.015 0.000 0.991 293 E CA 1.162 57.582 56.400 0.033 0.000 0.810 293 E CB -0.338 29.378 29.700 0.027 0.000 0.742 293 E HN 0.405 nan 8.360 nan 0.000 0.466 294 A N 0.760 123.601 122.820 0.036 0.000 1.940 294 A HA -0.193 4.162 4.320 0.058 0.000 0.219 294 A C 2.161 179.749 177.584 0.006 0.000 1.176 294 A CA 1.291 53.340 52.037 0.019 0.000 0.631 294 A CB -0.752 18.265 19.000 0.029 0.000 0.814 294 A HN 0.228 nan 8.150 nan 0.000 0.446 295 L N -1.258 119.972 121.223 0.011 0.000 2.043 295 L HA 0.024 4.398 4.340 0.058 0.000 0.212 295 L C 1.596 178.469 176.870 0.005 0.000 1.075 295 L CA 0.830 55.676 54.840 0.010 0.000 0.752 295 L CB -1.422 40.646 42.059 0.015 0.000 0.891 295 L HN 0.722 nan 8.230 nan 0.000 0.432 296 G N -0.491 108.308 108.800 -0.002 0.000 2.757 296 G HA2 -0.208 3.787 3.960 0.058 0.000 0.638 296 G HA3 -0.208 3.787 3.960 0.058 0.000 0.638 296 G C -0.069 174.835 174.900 0.006 0.000 1.344 296 G CA -0.380 44.716 45.100 -0.007 0.000 0.855 296 G HN 0.177 nan 8.290 nan 0.000 0.537 297 R N 0.482 120.986 120.500 0.006 0.000 2.546 297 R HA 0.184 4.559 4.340 0.058 0.000 0.320 297 R C 0.958 177.274 176.300 0.027 0.000 1.021 297 R CA -0.070 56.032 56.100 0.003 0.000 1.088 297 R CB -0.701 29.582 30.300 -0.030 0.000 1.278 297 R HN 0.979 nan 8.270 nan 0.000 0.557 298 N N 1.433 120.181 118.700 0.080 0.000 2.707 298 N HA -0.228 4.546 4.740 0.058 0.000 0.253 298 N C -1.117 174.470 175.510 0.129 0.000 0.998 298 N CA 0.835 53.987 53.050 0.171 0.000 0.751 298 N CB -0.496 38.064 38.487 0.122 0.000 0.920 298 N HN 0.463 nan 8.380 nan 0.000 0.539 299 A N 0.476 123.368 122.820 0.119 0.000 2.276 299 A HA 0.561 4.916 4.320 0.058 0.000 0.316 299 A C 1.134 178.744 177.584 0.043 0.000 1.229 299 A CA -0.628 51.409 52.037 0.000 0.000 0.851 299 A CB 0.662 19.615 19.000 -0.079 0.000 1.165 299 A HN 0.508 nan 8.150 nan 0.000 0.513 300 I N 2.609 123.048 120.570 -0.218 0.000 3.883 300 I HA 0.279 4.484 4.170 0.058 0.000 0.326 300 I C -0.413 175.664 176.117 -0.066 0.000 1.283 300 I CA 0.385 61.504 61.300 -0.302 0.000 1.161 300 I CB 0.245 37.869 38.000 -0.627 0.000 1.012 300 I HN 0.431 nan 8.210 nan 0.000 0.421 301 V N 0.587 120.478 119.914 -0.037 0.000 2.950 301 V HA 0.783 4.938 4.120 0.058 0.000 0.295 301 V C -1.424 174.547 176.094 -0.206 0.000 1.297 301 V CA 0.052 62.354 62.300 0.003 0.000 0.962 301 V CB 1.727 33.630 31.823 0.134 0.000 1.081 301 V HN 0.103 nan 8.190 nan 0.000 0.432 302 A N 3.846 126.510 122.820 -0.259 0.000 2.567 302 A HA 1.088 5.442 4.320 0.058 0.000 0.289 302 A C -0.198 176.986 177.584 -0.666 0.000 1.177 302 A CA -0.258 51.385 52.037 -0.657 0.000 0.694 302 A CB 1.769 20.577 19.000 -0.320 0.000 1.292 302 A HN 2.192 nan 8.150 nan 0.000 0.425 303 G N -1.424 106.933 108.800 -0.738 0.000 2.690 303 G HA2 0.608 4.602 3.960 0.058 0.000 0.293 303 G HA3 0.608 4.602 3.960 0.058 0.000 0.293 303 G C -2.083 172.514 174.900 -0.505 0.000 1.399 303 G CA -0.388 44.334 45.100 -0.629 0.000 0.890 303 G HN 1.095 nan 8.290 nan 0.000 0.485 304 F N 1.222 120.826 119.950 -0.577 0.000 2.496 304 F HA 0.399 4.962 4.527 0.059 0.000 0.341 304 F C 1.337 177.008 175.800 -0.214 0.000 1.134 304 F CA -0.778 57.031 58.000 -0.319 0.000 0.968 304 F CB 2.184 41.104 39.000 -0.134 0.000 1.205 304 F HN 0.649 nan 8.300 nan 0.000 0.436 305 Q N 4.481 123.928 119.800 -0.589 0.000 1.967 305 Q HA -0.010 4.365 4.340 0.058 0.000 0.210 305 Q C 1.595 177.422 176.000 -0.289 0.000 1.005 305 Q CA 2.803 58.379 55.803 -0.378 0.000 0.862 305 Q CB -0.411 28.122 28.738 -0.342 0.000 0.939 305 Q HN 1.116 nan 8.270 nan 0.000 0.417 306 G N -0.211 108.297 108.800 -0.486 0.000 3.031 306 G HA2 -0.361 3.633 3.960 0.058 0.000 0.289 306 G HA3 -0.361 3.633 3.960 0.058 0.000 0.289 306 G C -0.670 174.338 174.900 0.181 0.000 1.393 306 G CA 0.305 45.428 45.100 0.039 0.000 1.010 306 G HN 0.552 nan 8.290 nan 0.000 0.579 307 Q N 0.947 120.860 119.800 0.189 0.000 2.373 307 Q HA 0.546 4.921 4.340 0.058 0.000 0.255 307 Q C 1.345 177.395 176.000 0.083 0.000 0.980 307 Q CA -0.356 55.545 55.803 0.163 0.000 0.882 307 Q CB 1.013 29.829 28.738 0.130 0.000 1.249 307 Q HN 0.465 nan 8.270 nan 0.000 0.438 308 R N 1.579 122.124 120.500 0.074 0.000 2.123 308 R HA -0.046 4.328 4.340 0.058 0.000 0.209 308 R C 1.809 178.183 176.300 0.122 0.000 1.078 308 R CA 0.670 56.822 56.100 0.087 0.000 1.028 308 R CB -0.070 30.260 30.300 0.050 0.000 0.939 308 R HN 0.654 nan 8.270 nan 0.000 0.463 309 Q N 0.182 120.049 119.800 0.112 0.000 2.028 309 Q HA -0.246 4.129 4.340 0.058 0.000 0.213 309 Q C 1.635 177.770 176.000 0.225 0.000 1.017 309 Q CA 2.215 58.100 55.803 0.135 0.000 0.875 309 Q CB -0.666 28.145 28.738 0.123 0.000 0.962 309 Q HN 0.447 nan 8.270 nan 0.000 0.413 310 W N 0.780 122.154 121.300 0.122 0.000 2.379 310 W HA -0.145 4.550 4.660 0.058 0.000 0.307 310 W C 1.911 178.620 176.519 0.318 0.000 1.200 310 W CA 2.329 59.830 57.345 0.261 0.000 1.297 310 W CB -0.657 28.900 29.460 0.162 0.000 1.140 310 W HN 0.385 nan 8.180 nan 0.000 0.507 311 T N -1.507 113.299 114.554 0.420 0.000 3.007 311 T HA -0.170 4.214 4.350 0.058 0.000 0.270 311 T C 1.035 175.833 174.700 0.164 0.000 1.107 311 T CA 1.478 63.783 62.100 0.341 0.000 1.118 311 T CB -0.546 68.628 68.868 0.509 0.000 0.889 311 T HN -0.119 nan 8.240 nan 0.000 0.506 312 D N -0.443 120.025 120.400 0.112 0.000 2.378 312 D HA 0.099 4.774 4.640 0.058 0.000 0.227 312 D C 0.775 177.089 176.300 0.023 0.000 1.012 312 D CA 0.523 54.559 54.000 0.059 0.000 0.905 312 D CB 0.013 40.844 40.800 0.052 0.000 0.895 312 D HN 0.673 nan 8.370 nan 0.000 0.532 313 Y N -1.824 118.309 120.300 -0.278 0.000 2.589 313 Y HA 0.171 4.756 4.550 0.057 0.000 0.274 313 Y C -0.226 175.254 175.900 -0.700 0.000 1.177 313 Y CA -0.281 57.499 58.100 -0.533 0.000 1.123 313 Y CB 0.631 38.631 38.460 -0.766 0.000 1.330 313 Y HN -0.293 nan 8.280 nan 0.000 0.518 314 F N 1.856 121.483 119.950 -0.538 0.000 2.509 314 F HA 0.551 5.112 4.527 0.057 0.000 0.334 314 F C -2.255 173.383 175.800 -0.270 0.000 1.060 314 F CA -2.917 54.705 58.000 -0.630 0.000 0.997 314 F CB 0.068 38.288 39.000 -1.300 0.000 1.271 314 F HN -0.244 nan 8.300 nan 0.000 0.488 315 P HA 0.072 nan 4.420 nan 0.000 0.268 315 P C -0.912 176.593 177.300 0.343 0.000 1.204 315 P CA -0.230 62.962 63.100 0.154 0.000 0.768 315 P CB 0.268 32.038 31.700 0.116 0.000 0.842 316 N N 1.393 120.216 118.700 0.205 0.000 2.260 316 N HA 0.056 4.831 4.740 0.058 0.000 0.230 316 N C 1.130 176.721 175.510 0.133 0.000 1.323 316 N CA 0.033 53.218 53.050 0.224 0.000 0.897 316 N CB -0.544 37.881 38.487 -0.104 0.000 1.146 316 N HN 0.394 nan 8.380 nan 0.000 0.460 317 G N -1.557 107.278 108.800 0.059 0.000 3.314 317 G HA2 -0.028 3.967 3.960 0.058 0.000 0.238 317 G HA3 -0.028 3.967 3.960 0.058 0.000 0.238 317 G C 0.375 175.221 174.900 -0.089 0.000 1.184 317 G CA -0.242 44.791 45.100 -0.113 0.000 0.806 317 G HN 0.554 nan 8.290 nan 0.000 0.536 318 D N 0.861 121.212 120.400 -0.082 0.000 2.103 318 D HA -0.208 4.466 4.640 0.058 0.000 0.190 318 D C 1.795 178.132 176.300 0.061 0.000 0.997 318 D CA 0.811 54.770 54.000 -0.068 0.000 0.833 318 D CB -0.359 40.385 40.800 -0.094 0.000 0.961 318 D HN 0.344 nan 8.370 nan 0.000 0.447 319 F N 0.886 120.869 119.950 0.055 0.000 2.095 319 F HA -0.200 4.361 4.527 0.058 0.000 0.298 319 F C 2.477 178.314 175.800 0.062 0.000 1.104 319 F CA 1.532 59.624 58.000 0.154 0.000 1.232 319 F CB -0.223 38.898 39.000 0.200 0.000 0.987 319 F HN -0.132 nan 8.300 nan 0.000 0.475 320 M N 0.310 119.925 119.600 0.026 0.000 2.065 320 M HA -0.272 4.243 4.480 0.058 0.000 0.259 320 M C 1.969 178.052 176.300 -0.360 0.000 1.069 320 M CA 2.341 57.521 55.300 -0.201 0.000 1.110 320 M CB -0.417 32.010 32.600 -0.289 0.000 1.328 320 M HN 0.211 nan 8.290 nan 0.000 0.405 321 E N -0.672 119.387 120.200 -0.235 0.000 2.204 321 E HA -0.141 4.244 4.350 0.058 0.000 0.194 321 E C 1.781 178.304 176.600 -0.128 0.000 0.989 321 E CA 1.774 58.107 56.400 -0.112 0.000 0.824 321 E CB -0.026 29.655 29.700 -0.033 0.000 0.756 321 E HN 0.579 nan 8.360 nan 0.000 0.477 322 T N 0.771 115.231 114.554 -0.155 0.000 2.770 322 T HA -0.083 4.301 4.350 0.058 0.000 0.258 322 T C 1.858 176.424 174.700 -0.223 0.000 1.039 322 T CA 0.591 62.621 62.100 -0.117 0.000 1.143 322 T CB -0.118 68.746 68.868 -0.007 0.000 0.866 322 T HN 0.027 nan 8.240 nan 0.000 0.428 323 I N 0.857 121.178 120.570 -0.415 0.000 2.252 323 I HA -0.028 4.176 4.170 0.058 0.000 0.245 323 I C 1.849 177.734 176.117 -0.387 0.000 1.102 323 I CA 0.904 61.917 61.300 -0.477 0.000 1.385 323 I CB -0.357 37.243 38.000 -0.666 0.000 1.064 323 I HN 0.086 nan 8.210 nan 0.000 0.414 324 L N 0.594 121.616 121.223 -0.335 0.000 2.042 324 L HA -0.228 4.146 4.340 0.058 0.000 0.210 324 L C 2.172 178.973 176.870 -0.116 0.000 1.076 324 L CA 1.725 56.434 54.840 -0.218 0.000 0.749 324 L CB -1.123 40.706 42.059 -0.385 0.000 0.893 324 L HN 0.310 nan 8.230 nan 0.000 0.432 325 N N -1.096 117.534 118.700 -0.118 0.000 2.459 325 N HA -0.018 4.756 4.740 0.058 0.000 0.181 325 N C 0.712 176.142 175.510 -0.133 0.000 1.046 325 N CA 0.247 53.251 53.050 -0.077 0.000 0.904 325 N CB 0.065 38.551 38.487 -0.001 0.000 0.964 325 N HN 0.248 nan 8.380 nan 0.000 0.444 326 S N 0.119 115.685 115.700 -0.222 0.000 2.600 326 S HA 0.072 4.577 4.470 0.058 0.000 0.265 326 S C 1.160 175.581 174.600 -0.298 0.000 1.325 326 S CA -0.515 57.497 58.200 -0.313 0.000 1.002 326 S CB 1.007 63.850 63.200 -0.594 0.000 0.921 326 S HN 0.341 nan 8.310 nan 0.000 0.554 327 S N 0.472 116.055 115.700 -0.196 0.000 2.618 327 S HA 0.448 4.953 4.470 0.058 0.000 0.242 327 S C -0.179 174.484 174.600 0.105 0.000 0.972 327 S CA -0.661 57.537 58.200 -0.002 0.000 1.004 327 S CB -1.017 62.291 63.200 0.181 0.000 0.778 327 S HN 0.669 nan 8.310 nan 0.000 0.459 328 F N -1.580 118.285 119.950 -0.141 0.000 2.843 328 F HA 0.673 5.236 4.527 0.059 0.000 0.323 328 F C -1.619 173.994 175.800 -0.313 0.000 1.142 328 F CA -1.160 56.730 58.000 -0.183 0.000 0.925 328 F CB 0.045 39.014 39.000 -0.052 0.000 1.277 328 F HN 0.163 nan 8.300 nan 0.000 0.446 329 D N 0.463 120.635 120.400 -0.379 0.000 3.145 329 D HA 0.227 4.902 4.640 0.058 0.000 0.345 329 D C 0.137 175.608 176.300 -1.382 0.000 1.391 329 D CA -0.314 53.052 54.000 -1.057 0.000 0.930 329 D CB -0.161 39.707 40.800 -1.553 0.000 1.451 329 D HN 0.759 nan 8.370 nan 0.000 0.555 330 W N -0.364 119.917 121.300 -1.698 0.000 2.436 330 W HA 0.128 4.822 4.660 0.057 0.000 0.261 330 W C 0.472 176.649 176.519 -0.570 0.000 1.222 330 W CA 0.576 57.062 57.345 -1.432 0.000 1.191 330 W CB -0.886 28.111 29.460 -0.771 0.000 1.132 330 W HN 0.089 nan 8.180 nan 0.000 0.596 331 N N 0.636 118.979 118.700 -0.595 0.000 2.235 331 N HA 0.285 5.059 4.740 0.058 0.000 0.209 331 N C 0.978 176.368 175.510 -0.201 0.000 1.122 331 N CA 1.116 54.004 53.050 -0.271 0.000 0.845 331 N CB 0.362 38.690 38.487 -0.266 0.000 1.004 331 N HN 0.322 nan 8.380 nan 0.000 0.499 332 G N 1.676 110.352 108.800 -0.205 0.000 2.660 332 G HA2 -0.259 3.736 3.960 0.058 0.000 0.215 332 G HA3 -0.259 3.736 3.960 0.058 0.000 0.215 332 G C -0.650 174.234 174.900 -0.026 0.000 1.345 332 G CA -0.602 44.460 45.100 -0.062 0.000 0.877 332 G HN 0.402 nan 8.290 nan 0.000 0.549 333 K N 0.003 120.437 120.400 0.056 0.000 2.326 333 K HA 0.613 4.967 4.320 0.058 0.000 0.275 333 K C 0.529 177.142 176.600 0.020 0.000 1.018 333 K CA 0.336 56.702 56.287 0.131 0.000 0.962 333 K CB 0.818 33.444 32.500 0.211 0.000 0.953 333 K HN 1.133 nan 8.250 nan 0.000 0.475 334 R N 0.052 120.449 120.500 -0.171 0.000 2.712 334 R HA 0.541 4.916 4.340 0.058 0.000 0.272 334 R C -1.431 174.255 176.300 -1.023 0.000 1.032 334 R CA -0.999 54.704 56.100 -0.661 0.000 0.874 334 R CB 0.794 30.827 30.300 -0.445 0.000 1.256 334 R HN 0.632 nan 8.270 nan 0.000 0.468 335 A N 1.426 123.480 122.820 -1.276 0.000 2.448 335 A HA 0.473 4.828 4.320 0.058 0.000 0.239 335 A C -2.150 175.114 177.584 -0.533 0.000 1.080 335 A CA -0.935 50.730 52.037 -0.621 0.000 0.779 335 A CB -0.351 18.594 19.000 -0.092 0.000 1.026 335 A HN 0.570 nan 8.150 nan 0.000 0.499 336 P HA 0.371 nan 4.420 nan 0.000 0.279 336 P C -1.223 175.680 177.300 -0.663 0.000 1.282 336 P CA -0.001 62.816 63.100 -0.471 0.000 0.788 336 P CB 0.285 31.790 31.700 -0.325 0.000 1.139 337 Y N -0.065 120.084 120.300 -0.252 0.000 2.447 337 Y HA 0.259 4.843 4.550 0.057 0.000 0.325 337 Y C 0.067 175.896 175.900 -0.117 0.000 0.976 337 Y CA -0.863 57.131 58.100 -0.177 0.000 1.280 337 Y CB 0.256 38.624 38.460 -0.153 0.000 1.104 337 Y HN 0.098 nan 8.280 nan 0.000 0.486 338 I N 4.558 125.100 120.570 -0.047 0.000 2.769 338 I HA -0.145 4.060 4.170 0.058 0.000 0.285 338 I C -0.245 175.975 176.117 0.172 0.000 1.173 338 I CA 0.641 61.944 61.300 0.005 0.000 1.389 338 I CB -1.248 36.727 38.000 -0.041 0.000 1.404 338 I HN 0.452 nan 8.210 nan 0.000 0.544 339 F N 5.256 125.205 119.950 -0.002 0.000 2.507 339 F HA 0.642 5.206 4.527 0.062 0.000 0.328 339 F C 0.078 175.901 175.800 0.037 0.000 1.136 339 F CA -0.707 57.291 58.000 -0.004 0.000 0.930 339 F CB 1.535 40.501 39.000 -0.056 0.000 1.166 339 F HN 0.517 nan 8.300 nan 0.000 0.436 340 A N 4.178 126.823 122.820 -0.292 0.000 2.289 340 A HA 0.540 4.895 4.320 0.058 0.000 0.298 340 A C -0.051 177.346 177.584 -0.311 0.000 1.208 340 A CA -0.362 51.630 52.037 -0.074 0.000 0.845 340 A CB 0.259 19.318 19.000 0.098 0.000 1.125 340 A HN 0.711 nan 8.150 nan 0.000 0.517 341 T N 2.079 116.241 114.554 -0.653 0.000 2.918 341 T HA 0.279 4.664 4.350 0.058 0.000 0.302 341 T C 0.462 174.971 174.700 -0.317 0.000 1.045 341 T CA 0.523 62.187 62.100 -0.727 0.000 1.114 341 T CB 0.206 68.167 68.868 -1.511 0.000 0.965 341 T HN 0.812 nan 8.240 nan 0.000 0.540 342 E N 1.143 121.258 120.200 -0.141 0.000 2.660 342 E HA -0.295 4.090 4.350 0.058 0.000 0.260 342 E C 0.382 176.979 176.600 -0.005 0.000 1.122 342 E CA 0.424 56.810 56.400 -0.023 0.000 0.755 342 E CB -1.424 28.321 29.700 0.076 0.000 1.345 342 E HN 0.743 nan 8.360 nan 0.000 0.421 343 N N 0.469 119.135 118.700 -0.057 0.000 2.708 343 N HA -0.203 4.572 4.740 0.058 0.000 0.249 343 N C -0.925 174.628 175.510 0.070 0.000 1.097 343 N CA 1.391 54.427 53.050 -0.023 0.000 0.710 343 N CB -0.505 37.948 38.487 -0.056 0.000 1.032 343 N HN 0.449 nan 8.380 nan 0.000 0.551 344 D N 0.229 120.704 120.400 0.124 0.000 2.455 344 D HA 0.106 4.781 4.640 0.058 0.000 0.234 344 D C 1.367 177.726 176.300 0.098 0.000 1.224 344 D CA -0.042 54.051 54.000 0.154 0.000 0.999 344 D CB -0.419 40.561 40.800 0.301 0.000 1.072 344 D HN 0.561 nan 8.370 nan 0.000 0.514 345 N N 3.353 122.061 118.700 0.013 0.000 2.223 345 N HA -0.191 4.584 4.740 0.058 0.000 0.185 345 N C 1.705 177.153 175.510 -0.104 0.000 1.016 345 N CA 0.959 53.914 53.050 -0.159 0.000 0.863 345 N CB -0.300 37.846 38.487 -0.569 0.000 0.983 345 N HN 0.408 nan 8.380 nan 0.000 0.429 346 L N -0.692 120.467 121.223 -0.107 0.000 2.141 346 L HA -0.050 4.324 4.340 0.058 0.000 0.209 346 L C 1.964 178.726 176.870 -0.181 0.000 1.094 346 L CA 1.120 55.842 54.840 -0.196 0.000 0.763 346 L CB -0.512 41.410 42.059 -0.229 0.000 0.908 346 L HN 0.294 nan 8.230 nan 0.000 0.437 347 N N 0.082 118.710 118.700 -0.121 0.000 2.354 347 N HA -0.085 4.690 4.740 0.058 0.000 0.179 347 N C 1.810 177.249 175.510 -0.117 0.000 1.021 347 N CA 1.023 53.959 53.050 -0.189 0.000 0.887 347 N CB 0.011 38.259 38.487 -0.400 0.000 0.974 347 N HN 0.197 nan 8.380 nan 0.000 0.437 348 G N 0.771 109.567 108.800 -0.007 0.000 2.421 348 G HA2 -0.164 3.831 3.960 0.058 0.000 0.216 348 G HA3 -0.164 3.831 3.960 0.058 0.000 0.216 348 G C 1.311 176.204 174.900 -0.012 0.000 1.171 348 G CA 0.536 45.679 45.100 0.071 0.000 0.775 348 G HN 0.223 nan 8.290 nan 0.000 0.543 349 I N 1.745 122.247 120.570 -0.114 0.000 2.315 349 I HA -0.093 4.111 4.170 0.058 0.000 0.248 349 I C 2.885 178.640 176.117 -0.603 0.000 1.117 349 I CA 1.055 62.155 61.300 -0.334 0.000 1.404 349 I CB -1.104 36.670 38.000 -0.376 0.000 1.071 349 I HN 0.115 nan 8.210 nan 0.000 0.419 350 S N 1.040 116.508 115.700 -0.387 0.000 2.359 350 S HA -0.188 4.316 4.470 0.058 0.000 0.224 350 S C 2.045 176.611 174.600 -0.056 0.000 1.035 350 S CA 1.476 59.538 58.200 -0.230 0.000 1.018 350 S CB -0.321 62.804 63.200 -0.125 0.000 0.876 350 S HN 0.377 nan 8.310 nan 0.000 0.448 351 M N 0.567 120.146 119.600 -0.035 0.000 2.086 351 M HA -0.049 4.465 4.480 0.058 0.000 0.261 351 M C 2.228 178.610 176.300 0.138 0.000 1.067 351 M CA 1.079 56.418 55.300 0.064 0.000 1.116 351 M CB -0.513 32.127 32.600 0.066 0.000 1.348 351 M HN 0.234 nan 8.290 nan 0.000 0.407 352 L N 0.137 121.411 121.223 0.085 0.000 2.079 352 L HA -0.152 4.222 4.340 0.058 0.000 0.210 352 L C 1.980 179.041 176.870 0.319 0.000 1.081 352 L CA 1.843 56.792 54.840 0.182 0.000 0.752 352 L CB -0.698 41.421 42.059 0.099 0.000 0.896 352 L HN 0.220 nan 8.230 nan 0.000 0.433 353 F N -0.435 119.585 119.950 0.117 0.000 2.026 353 F HA -0.220 4.340 4.527 0.055 0.000 0.296 353 F C 2.420 178.268 175.800 0.081 0.000 1.133 353 F CA 0.750 58.798 58.000 0.080 0.000 1.188 353 F CB -1.026 38.007 39.000 0.054 0.000 0.968 353 F HN 0.259 nan 8.300 nan 0.000 0.476 354 G N -1.356 107.632 108.800 0.313 0.000 2.450 354 G HA2 -0.344 3.650 3.960 0.058 0.000 0.220 354 G HA3 -0.344 3.650 3.960 0.058 0.000 0.220 354 G C 1.312 176.326 174.900 0.190 0.000 1.130 354 G CA 0.822 46.042 45.100 0.201 0.000 0.760 354 G HN 0.486 nan 8.290 nan 0.000 0.557 355 Y N 0.865 121.246 120.300 0.135 0.000 2.200 355 Y HA 0.072 4.656 4.550 0.057 0.000 0.290 355 Y C 2.407 178.389 175.900 0.137 0.000 1.137 355 Y CA 1.117 59.291 58.100 0.123 0.000 1.163 355 Y CB -0.067 38.455 38.460 0.102 0.000 0.988 355 Y HN 0.082 nan 8.280 nan 0.000 0.518 356 L N 0.074 121.294 121.223 -0.005 0.000 2.465 356 L HA -0.127 4.248 4.340 0.058 0.000 0.224 356 L C 1.700 178.536 176.870 -0.057 0.000 1.145 356 L CA 0.619 55.417 54.840 -0.070 0.000 0.834 356 L CB -0.248 41.867 42.059 0.093 0.000 0.944 356 L HN 0.363 nan 8.230 nan 0.000 0.451 357 L N -1.055 120.153 121.223 -0.025 0.000 2.554 357 L HA 0.026 4.400 4.340 0.058 0.000 0.225 357 L C 1.985 178.845 176.870 -0.018 0.000 1.104 357 L CA 0.888 55.714 54.840 -0.023 0.000 0.866 357 L CB 0.035 42.090 42.059 -0.007 0.000 1.047 357 L HN 0.349 nan 8.230 nan 0.000 0.468 358 T N -6.955 107.579 114.554 -0.034 0.000 2.993 358 T HA 0.133 4.518 4.350 0.058 0.000 0.260 358 T C 0.781 175.462 174.700 -0.032 0.000 0.939 358 T CA -0.080 62.020 62.100 -0.001 0.000 0.886 358 T CB 0.258 69.159 68.868 0.055 0.000 1.209 358 T HN 0.081 nan 8.240 nan 0.000 0.518 359 N N 2.090 120.675 118.700 -0.193 0.000 2.782 359 N HA -0.124 4.651 4.740 0.058 0.000 0.251 359 N C -0.083 175.456 175.510 0.049 0.000 1.101 359 N CA 1.653 54.577 53.050 -0.210 0.000 0.764 359 N CB -1.928 36.614 38.487 0.092 0.000 1.122 359 N HN 0.957 nan 8.380 nan 0.000 0.561 360 T N -3.399 111.235 114.554 0.133 0.000 2.932 360 T HA 0.811 5.196 4.350 0.058 0.000 0.289 360 T C 0.393 175.306 174.700 0.355 0.000 1.039 360 T CA -0.284 61.951 62.100 0.226 0.000 1.024 360 T CB 2.512 71.461 68.868 0.136 0.000 1.090 360 T HN 0.346 nan 8.240 nan 0.000 0.496 361 A N 2.317 125.273 122.820 0.226 0.000 2.531 361 A HA 0.446 4.801 4.320 0.058 0.000 0.236 361 A C 0.330 178.009 177.584 0.158 0.000 1.062 361 A CA -0.278 51.849 52.037 0.151 0.000 0.760 361 A CB -0.106 18.935 19.000 0.069 0.000 0.995 361 A HN 0.755 nan 8.150 nan 0.000 0.501 362 Q N 1.021 120.903 119.800 0.137 0.000 2.309 362 Q HA 0.460 4.835 4.340 0.058 0.000 0.264 362 Q C -0.788 175.287 176.000 0.124 0.000 1.008 362 Q CA -0.662 55.224 55.803 0.137 0.000 0.853 362 Q CB 1.943 30.768 28.738 0.145 0.000 1.314 362 Q HN 0.605 nan 8.270 nan 0.000 0.448 363 I N 2.365 123.008 120.570 0.121 0.000 2.321 363 I HA 0.243 4.447 4.170 0.058 0.000 0.291 363 I C -0.083 176.116 176.117 0.135 0.000 0.998 363 I CA -0.748 60.638 61.300 0.143 0.000 1.227 363 I CB -0.067 38.022 38.000 0.148 0.000 1.368 363 I HN 0.471 nan 8.210 nan 0.000 0.466 364 F N 6.257 126.207 119.950 0.001 0.000 2.410 364 F HA 0.654 5.215 4.527 0.056 0.000 0.348 364 F C 0.156 175.915 175.800 -0.069 0.000 1.106 364 F CA -0.422 57.544 58.000 -0.057 0.000 1.163 364 F CB 0.924 39.865 39.000 -0.098 0.000 1.129 364 F HN 0.598 nan 8.300 nan 0.000 0.516 365 A N 4.280 127.163 122.820 0.105 0.000 2.601 365 A HA 0.507 4.862 4.320 0.058 0.000 0.291 365 A C -1.753 175.921 177.584 0.150 0.000 1.075 365 A CA -0.920 51.206 52.037 0.148 0.000 0.671 365 A CB 0.958 19.988 19.000 0.050 0.000 1.277 365 A HN 0.545 nan 8.150 nan 0.000 0.417 366 D N 0.076 120.582 120.400 0.177 0.000 2.225 366 D HA 0.480 5.154 4.640 0.058 0.000 0.249 366 D C -0.364 175.968 176.300 0.053 0.000 1.052 366 D CA 0.111 54.222 54.000 0.185 0.000 0.909 366 D CB 1.729 42.626 40.800 0.161 0.000 1.186 366 D HN 0.185 nan 8.370 nan 0.000 0.431 367 V N 3.900 123.830 119.914 0.027 0.000 2.267 367 V HA 0.138 4.293 4.120 0.058 0.000 0.254 367 V C 1.375 177.492 176.094 0.039 0.000 1.144 367 V CA -0.229 62.056 62.300 -0.025 0.000 0.992 367 V CB 0.623 32.374 31.823 -0.121 0.000 1.199 367 V HN 0.422 nan 8.190 nan 0.000 0.493 368 R N 3.291 123.824 120.500 0.055 0.000 2.055 368 R HA 0.055 4.430 4.340 0.058 0.000 0.226 368 R C 0.588 176.961 176.300 0.122 0.000 1.135 368 R CA 1.374 57.517 56.100 0.072 0.000 0.959 368 R CB 0.155 30.448 30.300 -0.013 0.000 0.854 368 R HN 0.605 nan 8.270 nan 0.000 0.431 369 T N -0.578 114.106 114.554 0.217 0.000 2.956 369 T HA 0.233 4.617 4.350 0.058 0.000 0.312 369 T C -1.903 172.949 174.700 0.253 0.000 1.151 369 T CA -0.509 61.691 62.100 0.167 0.000 1.024 369 T CB 1.420 70.355 68.868 0.111 0.000 1.140 369 T HN 0.136 nan 8.240 nan 0.000 0.473 370 Y N 1.386 121.700 120.300 0.022 0.000 2.353 370 Y HA 0.609 5.194 4.550 0.058 0.000 0.340 370 Y C -1.672 174.244 175.900 0.026 0.000 0.972 370 Y CA -2.044 56.126 58.100 0.116 0.000 1.157 370 Y CB 0.657 39.195 38.460 0.130 0.000 1.157 370 Y HN 0.697 nan 8.280 nan 0.000 0.495 371 W N 6.253 127.311 121.300 -0.403 0.000 2.291 371 W HA 0.483 5.178 4.660 0.058 0.000 0.312 371 W C 0.034 176.113 176.519 -0.733 0.000 1.061 371 W CA -0.568 56.504 57.345 -0.455 0.000 1.296 371 W CB 1.298 30.668 29.460 -0.151 0.000 1.223 371 W HN 0.712 nan 8.180 nan 0.000 0.421 372 S N 3.030 118.385 115.700 -0.576 0.000 2.632 372 S HA 0.346 4.851 4.470 0.058 0.000 0.267 372 S C -1.857 172.727 174.600 -0.026 0.000 1.276 372 S CA -1.037 56.989 58.200 -0.291 0.000 0.998 372 S CB 1.619 64.748 63.200 -0.119 0.000 0.953 372 S HN 0.244 nan 8.310 nan 0.000 0.547 373 P HA -0.070 nan 4.420 nan 0.000 0.217 373 P C 1.560 178.864 177.300 0.005 0.000 1.150 373 P CA 0.746 63.847 63.100 0.001 0.000 0.832 373 P CB 0.053 31.751 31.700 -0.003 0.000 0.787 374 E N 0.136 120.345 120.200 0.015 0.000 2.077 374 E HA -0.183 4.202 4.350 0.058 0.000 0.193 374 E C 1.843 178.468 176.600 0.042 0.000 0.989 374 E CA 1.542 57.953 56.400 0.017 0.000 0.800 374 E CB -0.480 29.229 29.700 0.014 0.000 0.746 374 E HN 0.058 nan 8.360 nan 0.000 0.452 375 A N 0.571 123.431 122.820 0.067 0.000 1.873 375 A HA -0.107 4.247 4.320 0.058 0.000 0.215 375 A C 2.542 180.281 177.584 0.259 0.000 1.186 375 A CA 1.515 53.641 52.037 0.150 0.000 0.616 375 A CB -0.644 18.428 19.000 0.119 0.000 0.823 375 A HN 0.185 nan 8.150 nan 0.000 0.442 376 V N 0.129 120.171 119.914 0.214 0.000 2.515 376 V HA -0.195 3.959 4.120 0.058 0.000 0.250 376 V C 2.509 178.617 176.094 0.024 0.000 1.058 376 V CA 2.295 64.628 62.300 0.055 0.000 1.064 376 V CB -0.604 31.183 31.823 -0.062 0.000 0.675 376 V HN 0.565 nan 8.190 nan 0.000 0.461 377 K N 0.760 121.173 120.400 0.022 0.000 2.097 377 K HA -0.134 4.220 4.320 0.058 0.000 0.205 377 K C 2.268 178.883 176.600 0.024 0.000 1.050 377 K CA 1.400 57.689 56.287 0.003 0.000 0.938 377 K CB -0.317 32.171 32.500 -0.019 0.000 0.718 377 K HN 0.379 nan 8.250 nan 0.000 0.442 378 R N -0.378 120.149 120.500 0.046 0.000 2.057 378 R HA -0.043 4.332 4.340 0.058 0.000 0.229 378 R C 1.776 178.110 176.300 0.057 0.000 1.136 378 R CA 1.553 57.682 56.100 0.049 0.000 0.952 378 R CB -0.225 30.110 30.300 0.058 0.000 0.848 378 R HN 0.058 nan 8.270 nan 0.000 0.430 379 V N 0.335 120.302 119.914 0.089 0.000 2.667 379 V HA -0.131 4.024 4.120 0.058 0.000 0.252 379 V C 1.985 178.087 176.094 0.013 0.000 1.065 379 V CA 2.042 64.389 62.300 0.078 0.000 1.083 379 V CB 0.140 32.062 31.823 0.164 0.000 0.692 379 V HN 0.729 nan 8.190 nan 0.000 0.468 380 T N -5.018 109.534 114.554 -0.003 0.000 2.954 380 T HA 0.361 4.746 4.350 0.058 0.000 0.252 380 T C 1.556 176.270 174.700 0.023 0.000 0.983 380 T CA 0.970 63.060 62.100 -0.016 0.000 0.941 380 T CB 1.020 69.854 68.868 -0.057 0.000 1.141 380 T HN 0.848 nan 8.240 nan 0.000 0.500 381 G N 1.053 109.873 108.800 0.033 0.000 2.159 381 G HA2 -0.284 3.711 3.960 0.058 0.000 0.256 381 G HA3 -0.284 3.711 3.960 0.058 0.000 0.256 381 G C -0.145 174.796 174.900 0.068 0.000 0.977 381 G CA 0.340 45.461 45.100 0.035 0.000 0.652 381 G HN 0.886 nan 8.290 nan 0.000 0.531 382 Y N 1.506 121.764 120.300 -0.070 0.000 2.342 382 Y HA 0.626 5.211 4.550 0.057 0.000 0.334 382 Y C 0.280 176.134 175.900 -0.077 0.000 1.067 382 Y CA -0.324 57.729 58.100 -0.078 0.000 1.128 382 Y CB 1.647 40.042 38.460 -0.108 0.000 1.200 382 Y HN 0.052 nan 8.280 nan 0.000 0.464 383 T N 7.657 121.752 114.554 -0.764 0.000 2.744 383 T HA 0.324 4.708 4.350 0.058 0.000 0.291 383 T C -0.205 173.916 174.700 -0.965 0.000 0.957 383 T CA -0.520 61.197 62.100 -0.638 0.000 1.002 383 T CB 0.123 68.769 68.868 -0.370 0.000 0.919 383 T HN 0.543 nan 8.240 nan 0.000 0.468 384 L N 4.449 125.355 121.223 -0.528 0.000 2.499 384 L HA 0.191 4.565 4.340 0.058 0.000 0.273 384 L C 0.903 177.637 176.870 -0.227 0.000 1.195 384 L CA 0.289 54.939 54.840 -0.316 0.000 0.882 384 L CB 0.166 42.150 42.059 -0.126 0.000 1.133 384 L HN 0.683 nan 8.230 nan 0.000 0.483 385 E N 1.527 121.644 120.200 -0.138 0.000 2.396 385 E HA 0.685 5.070 4.350 0.058 0.000 0.251 385 E C 0.534 177.115 176.600 -0.032 0.000 0.949 385 E CA -0.523 55.830 56.400 -0.079 0.000 0.834 385 E CB 0.847 30.517 29.700 -0.050 0.000 1.309 385 E HN 0.629 nan 8.360 nan 0.000 0.405 386 G N 0.700 109.483 108.800 -0.028 0.000 2.594 386 G HA2 -0.392 3.602 3.960 0.058 0.000 0.297 386 G HA3 -0.392 3.602 3.960 0.058 0.000 0.297 386 G C 0.631 175.516 174.900 -0.025 0.000 1.273 386 G CA 0.648 45.732 45.100 -0.026 0.000 0.974 386 G HN 0.567 nan 8.290 nan 0.000 0.552 387 R N 0.465 120.946 120.500 -0.031 0.000 2.249 387 R HA 0.036 4.410 4.340 0.058 0.000 0.230 387 R C 2.863 179.166 176.300 0.005 0.000 1.121 387 R CA 1.528 57.614 56.100 -0.024 0.000 0.997 387 R CB -0.433 29.842 30.300 -0.042 0.000 0.867 387 R HN 0.641 nan 8.270 nan 0.000 0.465 388 A N 0.723 123.547 122.820 0.006 0.000 2.178 388 A HA 0.178 4.532 4.320 0.058 0.000 0.211 388 A C 2.204 179.790 177.584 0.004 0.000 1.157 388 A CA 0.769 52.815 52.037 0.013 0.000 0.780 388 A CB -0.077 18.922 19.000 -0.001 0.000 0.828 388 A HN 0.300 nan 8.150 nan 0.000 0.476 389 A N 0.846 123.659 122.820 -0.010 0.000 2.032 389 A HA -0.188 4.167 4.320 0.058 0.000 0.221 389 A C 1.514 179.105 177.584 0.011 0.000 1.165 389 A CA 1.691 53.715 52.037 -0.022 0.000 0.645 389 A CB -0.403 18.580 19.000 -0.028 0.000 0.807 389 A HN 0.518 nan 8.150 nan 0.000 0.453 390 N N -0.423 118.303 118.700 0.045 0.000 2.270 390 N HA 0.331 5.106 4.740 0.058 0.000 0.198 390 N C 0.583 176.188 175.510 0.157 0.000 1.117 390 N CA 1.043 54.144 53.050 0.086 0.000 0.845 390 N CB 0.557 39.096 38.487 0.085 0.000 0.980 390 N HN 0.664 nan 8.380 nan 0.000 0.486 391 G N 1.076 109.960 108.800 0.139 0.000 2.539 391 G HA2 -0.006 3.989 3.960 0.058 0.000 0.686 391 G HA3 -0.006 3.989 3.960 0.058 0.000 0.686 391 G C -0.973 174.066 174.900 0.230 0.000 1.258 391 G CA -0.676 44.552 45.100 0.213 0.000 0.846 391 G HN 0.204 nan 8.290 nan 0.000 0.647 392 I N -2.001 118.727 120.570 0.264 0.000 2.969 392 I HA 0.883 5.088 4.170 0.058 0.000 0.307 392 I C -0.400 176.017 176.117 0.501 0.000 1.149 392 I CA -1.741 59.749 61.300 0.317 0.000 1.008 392 I CB 2.429 40.568 38.000 0.231 0.000 1.232 392 I HN 0.536 nan 8.210 nan 0.000 0.435 393 I N 2.411 123.305 120.570 0.540 0.000 2.406 393 I HA 0.306 4.511 4.170 0.058 0.000 0.290 393 I C -0.460 176.050 176.117 0.656 0.000 0.999 393 I CA -0.464 61.185 61.300 0.581 0.000 1.124 393 I CB 1.620 39.910 38.000 0.483 0.000 1.289 393 I HN 0.664 nan 8.210 nan 0.000 0.441 394 H N 7.148 126.526 119.070 0.514 0.000 2.934 394 H HA 0.392 4.983 4.556 0.058 0.000 0.273 394 H C -1.004 174.396 175.328 0.120 0.000 1.121 394 H CA -0.634 55.588 56.048 0.289 0.000 1.451 394 H CB 0.645 30.634 29.762 0.379 0.000 1.469 394 H HN 0.419 nan 8.280 nan 0.000 0.476 395 L N 8.123 129.460 121.223 0.191 0.000 2.262 395 L HA 0.373 4.748 4.340 0.058 0.000 0.288 395 L C -0.437 176.403 176.870 -0.051 0.000 1.035 395 L CA -0.402 54.455 54.840 0.029 0.000 0.820 395 L CB 1.207 43.272 42.059 0.010 0.000 1.204 395 L HN 0.650 nan 8.230 nan 0.000 0.424 396 I N 3.316 123.823 120.570 -0.105 0.000 2.622 396 I HA 0.251 4.456 4.170 0.058 0.000 0.283 396 I C -0.904 175.215 176.117 0.004 0.000 1.202 396 I CA -0.411 60.832 61.300 -0.096 0.000 1.075 396 I CB 1.425 39.264 38.000 -0.268 0.000 1.274 396 I HN 0.531 nan 8.210 nan 0.000 0.450 397 N N 3.868 122.562 118.700 -0.009 0.000 2.453 397 N HA 0.063 4.838 4.740 0.058 0.000 0.253 397 N C 0.978 176.290 175.510 -0.331 0.000 1.252 397 N CA 0.702 53.725 53.050 -0.045 0.000 0.917 397 N CB 1.276 39.761 38.487 -0.002 0.000 1.117 397 N HN 0.584 nan 8.380 nan 0.000 0.442 398 S N 0.875 116.239 115.700 -0.560 0.000 2.988 398 S HA 0.139 4.643 4.470 0.058 0.000 0.237 398 S C 1.149 174.797 174.600 -1.587 0.000 0.989 398 S CA 0.367 57.713 58.200 -1.424 0.000 1.054 398 S CB -1.080 61.648 63.200 -0.786 0.000 0.818 398 S HN 0.923 nan 8.310 nan 0.000 0.526 399 G N -1.159 107.009 108.800 -1.054 0.000 2.485 399 G HA2 0.218 4.212 3.960 0.058 0.000 0.181 399 G HA3 0.218 4.212 3.960 0.058 0.000 0.181 399 G C -0.029 174.665 174.900 -0.343 0.000 0.999 399 G CA -0.271 44.415 45.100 -0.689 0.000 0.721 399 G HN 1.233 nan 8.290 nan 0.000 0.486 400 A N -0.257 122.371 122.820 -0.319 0.000 2.401 400 A HA 1.127 5.481 4.320 0.058 0.000 0.310 400 A C -0.106 177.404 177.584 -0.124 0.000 1.075 400 A CA 0.174 52.095 52.037 -0.193 0.000 0.746 400 A CB 1.812 20.680 19.000 -0.219 0.000 1.277 400 A HN 2.184 nan 8.150 nan 0.000 0.425 401 A N 0.537 123.346 122.820 -0.017 0.000 2.580 401 A HA 0.718 5.072 4.320 0.058 0.000 0.301 401 A C -0.141 177.568 177.584 0.208 0.000 1.054 401 A CA -0.014 52.093 52.037 0.115 0.000 0.751 401 A CB 0.012 19.093 19.000 0.134 0.000 1.275 401 A HN 2.601 nan 8.150 nan 0.000 0.403 402 A N 1.449 124.361 122.820 0.153 0.000 2.565 402 A HA 0.410 4.764 4.320 0.058 0.000 0.237 402 A C 1.111 178.760 177.584 0.109 0.000 1.053 402 A CA 0.361 52.441 52.037 0.071 0.000 0.755 402 A CB -0.303 18.716 19.000 0.033 0.000 0.980 402 A HN 1.321 nan 8.150 nan 0.000 0.506 403 L N 1.220 122.458 121.223 0.025 0.000 2.353 403 L HA -0.172 4.203 4.340 0.058 0.000 0.220 403 L C 1.351 178.175 176.870 -0.076 0.000 1.133 403 L CA 1.264 56.119 54.840 0.025 0.000 0.798 403 L CB -0.576 41.559 42.059 0.128 0.000 0.922 403 L HN 0.751 nan 8.230 nan 0.000 0.445 404 D N 0.469 120.854 120.400 -0.026 0.000 2.218 404 D HA -0.141 4.534 4.640 0.058 0.000 0.204 404 D C 2.168 178.378 176.300 -0.150 0.000 0.976 404 D CA 1.206 55.192 54.000 -0.023 0.000 0.853 404 D CB -0.228 40.584 40.800 0.021 0.000 0.939 404 D HN 0.313 nan 8.370 nan 0.000 0.481 405 G N 0.246 108.912 108.800 -0.223 0.000 2.564 405 G HA2 -0.253 3.742 3.960 0.058 0.000 0.216 405 G HA3 -0.253 3.742 3.960 0.058 0.000 0.216 405 G C 1.642 176.095 174.900 -0.745 0.000 1.124 405 G CA 1.507 46.423 45.100 -0.307 0.000 0.764 405 G HN 0.414 nan 8.290 nan 0.000 0.550 406 T N -2.602 111.429 114.554 -0.872 0.000 2.857 406 T HA 0.245 4.629 4.350 0.058 0.000 0.266 406 T C 2.132 176.679 174.700 -0.255 0.000 1.048 406 T CA 1.184 62.886 62.100 -0.664 0.000 1.139 406 T CB -0.289 68.328 68.868 -0.417 0.000 0.874 406 T HN 1.309 nan 8.240 nan 0.000 0.455 407 G N 1.105 109.796 108.800 -0.182 0.000 2.141 407 G HA2 -0.233 3.761 3.960 0.058 0.000 0.242 407 G HA3 -0.233 3.761 3.960 0.058 0.000 0.242 407 G C 0.691 175.543 174.900 -0.079 0.000 0.982 407 G CA 0.327 45.375 45.100 -0.087 0.000 0.662 407 G HN 0.493 nan 8.290 nan 0.000 0.527 408 E N 0.242 120.384 120.200 -0.095 0.000 2.347 408 E HA -0.006 4.379 4.350 0.058 0.000 0.196 408 E C 1.432 177.986 176.600 -0.077 0.000 1.008 408 E CA 0.524 56.881 56.400 -0.072 0.000 0.852 408 E CB 0.051 29.711 29.700 -0.067 0.000 0.783 408 E HN 0.802 nan 8.360 nan 0.000 0.505 409 Q N 0.617 120.361 119.800 -0.094 0.000 2.352 409 Q HA 0.161 4.536 4.340 0.058 0.000 0.260 409 Q C -0.397 175.534 176.000 -0.116 0.000 0.976 409 Q CA 0.519 56.257 55.803 -0.109 0.000 0.881 409 Q CB 0.948 29.610 28.738 -0.128 0.000 1.235 409 Q HN -0.115 nan 8.270 nan 0.000 0.419 410 T N 2.136 116.626 114.554 -0.106 0.000 2.906 410 T HA 0.572 4.957 4.350 0.058 0.000 0.295 410 T C -1.044 173.600 174.700 -0.094 0.000 1.061 410 T CA -0.922 61.123 62.100 -0.092 0.000 1.000 410 T CB 1.646 70.477 68.868 -0.062 0.000 1.103 410 T HN 0.412 nan 8.240 nan 0.000 0.486 411 K N 1.701 122.053 120.400 -0.079 0.000 2.619 411 K HA 0.312 4.666 4.320 0.058 0.000 0.251 411 K C -1.173 175.406 176.600 -0.035 0.000 0.987 411 K CA -0.509 55.738 56.287 -0.065 0.000 0.844 411 K CB 0.820 33.271 32.500 -0.082 0.000 1.237 411 K HN 0.654 nan 8.250 nan 0.000 0.447 412 D N 3.322 123.706 120.400 -0.028 0.000 2.772 412 D HA -0.176 4.499 4.640 0.058 0.000 0.233 412 D C 0.557 176.852 176.300 -0.009 0.000 1.143 412 D CA 1.777 55.769 54.000 -0.014 0.000 0.700 412 D CB -1.197 39.600 40.800 -0.005 0.000 1.076 412 D HN 1.138 nan 8.370 nan 0.000 0.430 413 G N -0.299 108.492 108.800 -0.016 0.000 2.179 413 G HA2 -0.366 3.628 3.960 0.058 0.000 0.257 413 G HA3 -0.366 3.628 3.960 0.058 0.000 0.257 413 G C 0.194 175.093 174.900 -0.002 0.000 1.010 413 G CA 1.075 46.169 45.100 -0.010 0.000 0.736 413 G HN 0.517 nan 8.290 nan 0.000 0.513 414 K N 0.513 120.912 120.400 -0.003 0.000 2.318 414 K HA 0.545 4.899 4.320 0.058 0.000 0.249 414 K C -2.675 173.921 176.600 -0.006 0.000 0.942 414 K CA -2.189 54.108 56.287 0.015 0.000 0.808 414 K CB 2.941 35.466 32.500 0.042 0.000 1.189 414 K HN -0.003 nan 8.250 nan 0.000 0.428 415 P HA 0.094 nan 4.420 nan 0.000 0.281 415 P C -0.703 176.561 177.300 -0.059 0.000 1.252 415 P CA -0.297 62.793 63.100 -0.018 0.000 0.778 415 P CB 1.037 32.753 31.700 0.025 0.000 0.895 416 V N 1.146 120.926 119.914 -0.222 0.000 3.203 416 V HA 0.606 4.760 4.120 0.058 0.000 0.305 416 V C -1.043 174.725 176.094 -0.543 0.000 1.361 416 V CA -1.131 60.785 62.300 -0.641 0.000 1.066 416 V CB 2.040 33.355 31.823 -0.847 0.000 1.085 416 V HN 0.300 nan 8.190 nan 0.000 0.456 417 I N 1.494 121.601 120.570 -0.773 0.000 2.418 417 I HA 0.535 4.740 4.170 0.058 0.000 0.287 417 I C -0.276 175.638 176.117 -0.338 0.000 1.008 417 I CA -0.550 60.554 61.300 -0.326 0.000 1.104 417 I CB 1.943 39.890 38.000 -0.088 0.000 1.264 417 I HN 0.759 nan 8.210 nan 0.000 0.438 418 K N 6.205 126.465 120.400 -0.234 0.000 2.211 418 K HA 0.625 4.979 4.320 0.058 0.000 0.237 418 K C -2.707 173.765 176.600 -0.213 0.000 1.002 418 K CA -1.914 54.233 56.287 -0.233 0.000 0.885 418 K CB 0.594 32.947 32.500 -0.245 0.000 1.136 418 K HN 0.155 nan 8.250 nan 0.000 0.448 419 P HA -0.039 nan 4.420 nan 0.000 0.271 419 P C -0.067 176.880 177.300 -0.589 0.000 1.216 419 P CA -0.181 62.592 63.100 -0.545 0.000 0.776 419 P CB 0.148 31.165 31.700 -1.138 0.000 0.881 420 Y N 2.933 123.065 120.300 -0.279 0.000 2.181 420 Y HA -0.309 4.275 4.550 0.058 0.000 0.284 420 Y C 1.635 177.463 175.900 -0.120 0.000 1.179 420 Y CA 1.314 59.344 58.100 -0.117 0.000 1.179 420 Y CB -2.065 36.406 38.460 0.019 0.000 0.973 420 Y HN 0.412 nan 8.280 nan 0.000 0.519 421 Y N 0.181 119.892 120.300 -0.982 0.000 2.616 421 Y HA 0.173 4.757 4.550 0.057 0.000 0.296 421 Y C 1.216 176.924 175.900 -0.321 0.000 1.154 421 Y CA 0.439 58.127 58.100 -0.688 0.000 1.325 421 Y CB -0.824 37.167 38.460 -0.781 0.000 1.007 421 Y HN 0.305 nan 8.280 nan 0.000 0.542 422 E N 0.714 120.679 120.200 -0.392 0.000 2.498 422 E HA 0.214 4.599 4.350 0.058 0.000 0.203 422 E C -0.063 176.439 176.600 -0.164 0.000 1.013 422 E CA -0.213 56.049 56.400 -0.231 0.000 0.927 422 E CB 0.342 29.869 29.700 -0.287 0.000 1.012 422 E HN 0.390 nan 8.360 nan 0.000 0.482 423 L N 2.466 123.604 121.223 -0.141 0.000 2.453 423 L HA 0.074 4.448 4.340 0.058 0.000 0.272 423 L C 0.900 177.723 176.870 -0.077 0.000 1.182 423 L CA 0.072 54.855 54.840 -0.095 0.000 0.858 423 L CB 0.447 42.477 42.059 -0.049 0.000 1.120 423 L HN 0.072 nan 8.230 nan 0.000 0.474 424 T N -2.498 112.004 114.554 -0.086 0.000 2.944 424 T HA 0.199 4.584 4.350 0.058 0.000 0.284 424 T C 0.676 175.325 174.700 -0.086 0.000 1.010 424 T CA -0.938 61.119 62.100 -0.073 0.000 1.025 424 T CB 1.578 70.405 68.868 -0.068 0.000 1.079 424 T HN 0.484 nan 8.240 nan 0.000 0.516 425 D N 0.093 120.451 120.400 -0.070 0.000 2.178 425 D HA -0.118 4.556 4.640 0.058 0.000 0.201 425 D C 1.695 177.937 176.300 -0.096 0.000 0.980 425 D CA 1.154 55.107 54.000 -0.079 0.000 0.842 425 D CB 0.027 40.799 40.800 -0.047 0.000 0.948 425 D HN 0.852 nan 8.370 nan 0.000 0.472 426 E N 0.764 120.916 120.200 -0.080 0.000 2.051 426 E HA -0.179 4.206 4.350 0.058 0.000 0.192 426 E C 1.391 177.930 176.600 -0.101 0.000 0.991 426 E CA 0.995 57.349 56.400 -0.077 0.000 0.799 426 E CB 0.211 29.875 29.700 -0.060 0.000 0.748 426 E HN 0.103 nan 8.360 nan 0.000 0.449 427 D N 0.718 121.050 120.400 -0.113 0.000 2.126 427 D HA -0.223 4.452 4.640 0.058 0.000 0.190 427 D C 2.124 178.311 176.300 -0.189 0.000 1.001 427 D CA 1.458 55.380 54.000 -0.128 0.000 0.841 427 D CB -0.368 40.356 40.800 -0.125 0.000 0.949 427 D HN 0.329 nan 8.370 nan 0.000 0.446 428 I N 0.956 121.348 120.570 -0.296 0.000 2.127 428 I HA -0.280 3.925 4.170 0.058 0.000 0.241 428 I C 2.612 178.512 176.117 -0.361 0.000 1.075 428 I CA 1.185 62.133 61.300 -0.586 0.000 1.334 428 I CB -0.332 37.267 38.000 -0.669 0.000 1.040 428 I HN -0.002 nan 8.210 nan 0.000 0.405 429 K N 1.696 121.973 120.400 -0.204 0.000 2.059 429 K HA -0.257 4.097 4.320 0.058 0.000 0.212 429 K C 2.081 178.639 176.600 -0.068 0.000 1.050 429 K CA 1.873 58.096 56.287 -0.106 0.000 0.927 429 K CB -0.084 32.371 32.500 -0.076 0.000 0.714 429 K HN 0.253 nan 8.250 nan 0.000 0.447 430 K N -0.010 120.346 120.400 -0.072 0.000 2.211 430 K HA -0.080 4.275 4.320 0.058 0.000 0.203 430 K C 2.265 178.851 176.600 -0.024 0.000 1.050 430 K CA 1.189 57.450 56.287 -0.043 0.000 0.945 430 K CB -0.099 32.371 32.500 -0.049 0.000 0.732 430 K HN 0.272 nan 8.250 nan 0.000 0.451 431 C N 1.003 120.288 119.300 -0.025 0.000 2.446 431 C HA -0.054 4.441 4.460 0.058 0.000 0.277 431 C C 2.519 177.576 174.990 0.111 0.000 1.275 431 C CA 0.552 59.593 59.018 0.039 0.000 1.727 431 C CB -0.738 27.087 27.740 0.142 0.000 2.010 431 C HN 0.408 nan 8.230 nan 0.000 0.486 432 L N 0.346 121.654 121.223 0.140 0.000 2.056 432 L HA -0.138 4.236 4.340 0.058 0.000 0.207 432 L C 2.637 179.573 176.870 0.110 0.000 1.078 432 L CA 1.484 56.434 54.840 0.183 0.000 0.749 432 L CB -0.711 41.435 42.059 0.144 0.000 0.901 432 L HN 0.418 nan 8.230 nan 0.000 0.433 433 E N 0.219 120.451 120.200 0.053 0.000 2.085 433 E HA -0.219 4.166 4.350 0.058 0.000 0.194 433 E C 2.058 178.686 176.600 0.047 0.000 0.994 433 E CA 1.229 57.651 56.400 0.038 0.000 0.801 433 E CB -0.149 29.558 29.700 0.012 0.000 0.743 433 E HN 0.489 nan 8.360 nan 0.000 0.453 434 A N 0.864 123.708 122.820 0.041 0.000 2.235 434 A HA 0.017 4.372 4.320 0.058 0.000 0.208 434 A C 0.736 178.370 177.584 0.084 0.000 1.172 434 A CA 0.404 52.469 52.037 0.047 0.000 0.786 434 A CB 0.091 19.100 19.000 0.015 0.000 0.804 434 A HN 0.032 nan 8.150 nan 0.000 0.479 435 T N 0.281 114.883 114.554 0.080 0.000 2.855 435 T HA 0.520 4.905 4.350 0.058 0.000 0.281 435 T C -0.522 174.165 174.700 -0.023 0.000 1.007 435 T CA -0.340 61.789 62.100 0.050 0.000 1.009 435 T CB 1.644 70.516 68.868 0.008 0.000 0.983 435 T HN 0.364 nan 8.240 nan 0.000 0.455 436 Q N 1.326 121.069 119.800 -0.095 0.000 2.337 436 Q HA 0.444 4.818 4.340 0.058 0.000 0.270 436 Q C -1.471 174.446 176.000 -0.138 0.000 1.043 436 Q CA -0.597 55.192 55.803 -0.022 0.000 0.794 436 Q CB 1.752 30.532 28.738 0.070 0.000 1.281 436 Q HN 0.564 nan 8.270 nan 0.000 0.446 437 F N 2.927 123.028 119.950 0.251 0.000 2.391 437 F HA 0.392 4.954 4.527 0.057 0.000 0.359 437 F C 0.356 176.347 175.800 0.319 0.000 1.122 437 F CA -0.672 57.518 58.000 0.317 0.000 1.120 437 F CB 0.681 39.943 39.000 0.438 0.000 1.142 437 F HN 0.129 nan 8.300 nan 0.000 0.483 438 R N 3.360 124.089 120.500 0.382 0.000 2.460 438 R HA 0.417 4.792 4.340 0.058 0.000 0.303 438 R C -2.821 173.631 176.300 0.253 0.000 0.968 438 R CA -2.649 53.630 56.100 0.298 0.000 0.889 438 R CB 0.731 31.147 30.300 0.193 0.000 1.123 438 R HN 0.249 nan 8.270 nan 0.000 0.455 439 P HA -0.040 nan 4.420 nan 0.000 0.264 439 P C -0.343 176.924 177.300 -0.056 0.000 1.193 439 P CA 0.358 63.392 63.100 -0.111 0.000 0.763 439 P CB 0.471 32.151 31.700 -0.034 0.000 0.810 440 A N 3.716 126.444 122.820 -0.154 0.000 2.555 440 A HA 0.102 4.457 4.320 0.058 0.000 0.233 440 A C 0.419 178.110 177.584 0.178 0.000 1.060 440 A CA 0.334 52.389 52.037 0.030 0.000 0.759 440 A CB -0.331 18.638 19.000 -0.052 0.000 0.995 440 A HN 0.498 nan 8.150 nan 0.000 0.506 441 S N 1.521 117.447 115.700 0.377 0.000 2.429 441 S HA 0.189 4.694 4.470 0.058 0.000 0.292 441 S C 1.747 176.532 174.600 0.308 0.000 1.183 441 S CA 0.238 58.618 58.200 0.299 0.000 1.088 441 S CB 0.388 63.794 63.200 0.343 0.000 1.018 441 S HN 0.997 nan 8.310 nan 0.000 0.511 442 T N 0.557 115.233 114.554 0.204 0.000 2.849 442 T HA -0.225 4.160 4.350 0.058 0.000 0.270 442 T C 1.585 176.407 174.700 0.202 0.000 1.066 442 T CA 1.297 63.525 62.100 0.212 0.000 1.130 442 T CB -0.424 68.565 68.868 0.202 0.000 0.864 442 T HN 0.801 nan 8.240 nan 0.000 0.481 443 E N -0.372 119.905 120.200 0.127 0.000 2.204 443 E HA -0.189 4.195 4.350 0.058 0.000 0.195 443 E C 1.564 178.133 176.600 -0.052 0.000 0.990 443 E CA 0.975 57.392 56.400 0.028 0.000 0.821 443 E CB -0.389 29.135 29.700 -0.294 0.000 0.750 443 E HN 0.606 nan 8.360 nan 0.000 0.477 444 Y N -0.257 119.995 120.300 -0.081 0.000 2.353 444 Y HA 0.224 4.809 4.550 0.059 0.000 0.294 444 Y C 0.516 176.070 175.900 -0.576 0.000 1.135 444 Y CA -0.112 57.753 58.100 -0.391 0.000 1.176 444 Y CB 0.314 38.400 38.460 -0.623 0.000 1.124 444 Y HN -0.066 nan 8.280 nan 0.000 0.537 445 F N 0.459 120.574 119.950 0.274 0.000 2.366 445 F HA 0.415 4.976 4.527 0.056 0.000 0.357 445 F C 1.017 176.874 175.800 0.094 0.000 1.107 445 F CA -0.949 57.149 58.000 0.163 0.000 1.208 445 F CB 0.563 39.651 39.000 0.146 0.000 1.464 445 F HN -0.192 nan 8.300 nan 0.000 0.501 446 R N 0.973 121.570 120.500 0.162 0.000 2.127 446 R HA -0.118 4.257 4.340 0.058 0.000 0.238 446 R C 2.102 178.412 176.300 0.017 0.000 1.134 446 R CA 1.264 57.412 56.100 0.080 0.000 0.975 446 R CB -0.311 30.013 30.300 0.039 0.000 0.865 446 R HN 0.755 nan 8.270 nan 0.000 0.447 447 G N 0.059 108.865 108.800 0.009 0.000 3.026 447 G HA2 0.319 4.314 3.960 0.058 0.000 0.208 447 G HA3 0.319 4.314 3.960 0.058 0.000 0.208 447 G C 0.537 175.393 174.900 -0.073 0.000 1.169 447 G CA 0.255 45.292 45.100 -0.106 0.000 0.788 447 G HN 0.574 nan 8.290 nan 0.000 0.533 448 G N -1.377 107.409 108.800 -0.023 0.000 2.632 448 G HA2 0.450 4.445 3.960 0.058 0.000 0.224 448 G HA3 0.450 4.445 3.960 0.058 0.000 0.224 448 G C 0.365 175.171 174.900 -0.157 0.000 1.341 448 G CA 0.050 45.083 45.100 -0.112 0.000 0.880 448 G HN 2.176 nan 8.290 nan 0.000 0.566 449 G N -3.030 105.530 108.800 -0.400 0.000 2.343 449 G HA2 0.545 4.540 3.960 0.058 0.000 0.465 449 G HA3 0.545 4.540 3.960 0.058 0.000 0.465 449 G C -1.428 172.984 174.900 -0.813 0.000 1.282 449 G CA 0.184 45.021 45.100 -0.437 0.000 0.996 449 G HN 1.869 nan 8.290 nan 0.000 0.521 450 Y N 1.054 121.217 120.300 -0.229 0.000 2.317 450 Y HA 0.596 5.180 4.550 0.057 0.000 0.325 450 Y C 0.813 176.748 175.900 0.058 0.000 1.066 450 Y CA -0.248 57.761 58.100 -0.152 0.000 1.203 450 Y CB 1.880 40.066 38.460 -0.456 0.000 1.127 450 Y HN 0.919 nan 8.280 nan 0.000 0.451 451 S N 0.732 116.525 115.700 0.156 0.000 2.603 451 S HA 0.479 4.983 4.470 0.058 0.000 0.268 451 S C 0.049 174.746 174.600 0.161 0.000 1.317 451 S CA -0.694 57.568 58.200 0.104 0.000 1.012 451 S CB 1.126 64.402 63.200 0.126 0.000 0.926 451 S HN 0.484 nan 8.310 nan 0.000 0.539 452 T N 1.972 116.544 114.554 0.030 0.000 2.767 452 T HA 0.384 4.769 4.350 0.058 0.000 0.288 452 T C -0.807 173.783 174.700 -0.183 0.000 0.963 452 T CA -0.296 61.733 62.100 -0.118 0.000 1.019 452 T CB 0.651 69.466 68.868 -0.088 0.000 0.923 452 T HN 0.740 nan 8.240 nan 0.000 0.468 453 D N 3.552 123.850 120.400 -0.170 0.000 2.462 453 D HA 0.507 5.182 4.640 0.058 0.000 0.245 453 D C -0.820 175.474 176.300 -0.010 0.000 1.122 453 D CA -0.694 53.245 54.000 -0.102 0.000 0.864 453 D CB 0.222 41.032 40.800 0.017 0.000 1.098 453 D HN 0.340 nan 8.370 nan 0.000 0.541 454 F N 2.096 122.057 119.950 0.019 0.000 2.715 454 F HA 0.713 5.274 4.527 0.057 0.000 0.318 454 F C -2.285 173.535 175.800 0.034 0.000 1.141 454 F CA -1.616 56.393 58.000 0.015 0.000 0.950 454 F CB 0.853 39.849 39.000 -0.007 0.000 1.374 454 F HN 0.091 nan 8.300 nan 0.000 0.477 455 L N 2.021 123.512 121.223 0.446 0.000 2.415 455 L HA 0.556 4.931 4.340 0.058 0.000 0.268 455 L C -0.545 176.455 176.870 0.217 0.000 0.984 455 L CA -0.134 54.855 54.840 0.248 0.000 0.853 455 L CB 1.081 43.156 42.059 0.026 0.000 1.215 455 L HN 0.813 nan 8.230 nan 0.000 0.419 456 T N 4.136 118.847 114.554 0.263 0.000 2.908 456 T HA 0.105 4.490 4.350 0.058 0.000 0.301 456 T C 0.312 175.080 174.700 0.114 0.000 1.019 456 T CA 0.061 62.243 62.100 0.138 0.000 1.152 456 T CB 0.031 69.008 68.868 0.183 0.000 0.966 456 T HN 0.482 nan 8.240 nan 0.000 0.540 457 K N 1.900 122.341 120.400 0.068 0.000 2.355 457 K HA 0.368 4.723 4.320 0.058 0.000 0.270 457 K C 1.072 177.745 176.600 0.121 0.000 1.003 457 K CA -0.483 55.849 56.287 0.075 0.000 0.957 457 K CB 0.544 33.068 32.500 0.039 0.000 0.939 457 K HN 0.724 nan 8.250 nan 0.000 0.482 458 G N -0.467 108.408 108.800 0.125 0.000 2.588 458 G HA2 0.398 4.392 3.960 0.058 0.000 0.281 458 G HA3 0.398 4.392 3.960 0.058 0.000 0.281 458 G C 0.693 175.683 174.900 0.150 0.000 1.236 458 G CA -0.128 45.066 45.100 0.157 0.000 0.969 458 G HN 0.745 nan 8.290 nan 0.000 0.504 459 G N -1.371 107.538 108.800 0.181 0.000 2.184 459 G HA2 -0.279 3.716 3.960 0.058 0.000 0.264 459 G HA3 -0.279 3.716 3.960 0.058 0.000 0.264 459 G C 0.458 175.533 174.900 0.291 0.000 0.975 459 G CA 0.809 46.020 45.100 0.185 0.000 0.642 459 G HN 0.876 nan 8.290 nan 0.000 0.536 460 M N 2.711 122.488 119.600 0.294 0.000 2.108 460 M HA 0.461 4.975 4.480 0.058 0.000 0.354 460 M C -2.050 174.369 176.300 0.198 0.000 1.229 460 M CA -2.351 53.112 55.300 0.273 0.000 1.081 460 M CB 1.360 34.105 32.600 0.241 0.000 1.606 460 M HN -0.004 nan 8.290 nan 0.000 0.467 461 P HA 0.139 nan 4.420 nan 0.000 0.268 461 P C -1.241 175.841 177.300 -0.362 0.000 1.204 461 P CA -0.068 62.653 63.100 -0.631 0.000 0.768 461 P CB 0.603 31.721 31.700 -0.971 0.000 0.842 462 V N 0.024 119.846 119.914 -0.154 0.000 3.206 462 V HA 0.797 4.952 4.120 0.058 0.000 0.305 462 V C -0.788 175.392 176.094 0.143 0.000 1.257 462 V CA -0.768 61.544 62.300 0.020 0.000 1.057 462 V CB 1.965 33.864 31.823 0.127 0.000 1.075 462 V HN 0.464 nan 8.190 nan 0.000 0.443 463 T N 3.253 117.859 114.554 0.086 0.000 2.937 463 T HA 0.655 5.040 4.350 0.058 0.000 0.297 463 T C -0.427 174.290 174.700 0.030 0.000 0.991 463 T CA -0.161 61.997 62.100 0.097 0.000 0.990 463 T CB 1.083 70.004 68.868 0.088 0.000 0.991 463 T HN 1.106 nan 8.240 nan 0.000 0.440 464 I N 0.958 121.511 120.570 -0.028 0.000 2.498 464 I HA 0.916 5.121 4.170 0.058 0.000 0.301 464 I C -0.114 176.135 176.117 0.219 0.000 0.984 464 I CA -0.572 60.680 61.300 -0.080 0.000 1.204 464 I CB 1.803 39.506 38.000 -0.495 0.000 1.362 464 I HN 0.658 nan 8.210 nan 0.000 0.471 465 S N 4.012 119.893 115.700 0.301 0.000 2.579 465 S HA 0.833 5.338 4.470 0.058 0.000 0.272 465 S C -0.823 173.962 174.600 0.308 0.000 1.141 465 S CA -0.968 57.455 58.200 0.372 0.000 0.843 465 S CB 2.160 65.486 63.200 0.211 0.000 1.122 465 S HN 0.941 nan 8.310 nan 0.000 0.468 466 R N 0.408 120.928 120.500 0.035 0.000 2.548 466 R HA 0.699 5.073 4.340 0.058 0.000 0.280 466 R C -2.284 173.881 176.300 -0.224 0.000 1.061 466 R CA -0.706 55.304 56.100 -0.149 0.000 0.915 466 R CB 1.303 31.350 30.300 -0.422 0.000 1.210 466 R HN 0.809 nan 8.270 nan 0.000 0.442 467 L N 3.830 124.932 121.223 -0.201 0.000 2.295 467 L HA 0.650 5.025 4.340 0.058 0.000 0.285 467 L C -1.176 175.512 176.870 -0.303 0.000 1.035 467 L CA -0.057 54.641 54.840 -0.236 0.000 0.806 467 L CB 1.342 43.244 42.059 -0.262 0.000 1.214 467 L HN 0.721 nan 8.230 nan 0.000 0.426 468 N N 5.172 123.683 118.700 -0.314 0.000 2.321 468 N HA 0.553 5.328 4.740 0.058 0.000 0.290 468 N C -1.355 173.958 175.510 -0.328 0.000 1.212 468 N CA -0.386 52.485 53.050 -0.299 0.000 0.767 468 N CB 2.492 40.826 38.487 -0.256 0.000 1.494 468 N HN 0.495 nan 8.380 nan 0.000 0.479 469 I N 1.594 121.987 120.570 -0.296 0.000 2.411 469 I HA 0.305 4.510 4.170 0.058 0.000 0.284 469 I C -0.626 175.388 176.117 -0.172 0.000 1.012 469 I CA -0.804 60.328 61.300 -0.280 0.000 1.119 469 I CB 1.738 39.549 38.000 -0.316 0.000 1.261 469 I HN -0.009 nan 8.210 nan 0.000 0.448 470 V N 5.834 125.668 119.914 -0.132 0.000 2.459 470 V HA 0.279 4.434 4.120 0.058 0.000 0.295 470 V C 0.226 176.288 176.094 -0.053 0.000 1.029 470 V CA -0.970 61.281 62.300 -0.082 0.000 0.874 470 V CB 1.795 33.579 31.823 -0.064 0.000 0.985 470 V HN 0.580 nan 8.190 nan 0.000 0.438 471 K N 3.391 123.767 120.400 -0.040 0.000 2.472 471 K HA 0.389 4.744 4.320 0.058 0.000 0.280 471 K C 1.058 177.652 176.600 -0.009 0.000 1.028 471 K CA 1.367 57.641 56.287 -0.021 0.000 1.045 471 K CB -0.062 32.428 32.500 -0.017 0.000 0.902 471 K HN 1.115 nan 8.250 nan 0.000 0.478 472 G N 2.772 111.574 108.800 0.003 0.000 2.175 472 G HA2 -0.256 3.739 3.960 0.058 0.000 0.244 472 G HA3 -0.256 3.739 3.960 0.058 0.000 0.244 472 G C 0.158 175.073 174.900 0.025 0.000 0.982 472 G CA 0.267 45.374 45.100 0.012 0.000 0.641 472 G HN 0.603 nan 8.290 nan 0.000 0.527 473 L N -1.116 120.121 121.223 0.022 0.000 2.753 473 L HA 0.655 5.030 4.340 0.058 0.000 0.238 473 L C 1.577 178.462 176.870 0.024 0.000 1.028 473 L CA 2.487 57.352 54.840 0.043 0.000 0.966 473 L CB 0.252 42.344 42.059 0.055 0.000 1.681 473 L HN 1.886 nan 8.230 nan 0.000 0.511 474 G N 0.261 109.048 108.800 -0.023 0.000 2.475 474 G HA2 -0.132 3.863 3.960 0.058 0.000 0.223 474 G HA3 -0.132 3.863 3.960 0.058 0.000 0.223 474 G C -2.635 172.143 174.900 -0.204 0.000 1.201 474 G CA -0.227 44.831 45.100 -0.071 0.000 0.962 474 G HN 0.330 nan 8.290 nan 0.000 0.586 475 P HA 0.521 nan 4.420 nan 0.000 0.279 475 P C -0.706 176.426 177.300 -0.280 0.000 1.239 475 P CA 0.060 62.883 63.100 -0.462 0.000 0.789 475 P CB 1.866 33.158 31.700 -0.681 0.000 0.933 476 V N 4.845 124.611 119.914 -0.247 0.000 2.777 476 V HA 0.460 4.615 4.120 0.058 0.000 0.306 476 V C -1.342 174.656 176.094 -0.160 0.000 1.112 476 V CA -0.957 61.242 62.300 -0.168 0.000 0.917 476 V CB 2.151 33.908 31.823 -0.111 0.000 1.018 476 V HN 0.399 nan 8.190 nan 0.000 0.426 477 L N 6.189 127.347 121.223 -0.107 0.000 2.334 477 L HA 0.750 5.124 4.340 0.058 0.000 0.273 477 L C -0.377 176.449 176.870 -0.074 0.000 1.013 477 L CA 0.251 55.045 54.840 -0.077 0.000 0.816 477 L CB 1.961 44.023 42.059 0.006 0.000 1.278 477 L HN 0.840 nan 8.230 nan 0.000 0.431 478 Q N 4.343 124.066 119.800 -0.128 0.000 2.356 478 Q HA 0.736 5.111 4.340 0.058 0.000 0.270 478 Q C -1.559 174.469 176.000 0.048 0.000 1.058 478 Q CA -0.770 54.967 55.803 -0.110 0.000 0.802 478 Q CB 2.403 30.894 28.738 -0.412 0.000 1.303 478 Q HN 0.627 nan 8.270 nan 0.000 0.444 479 I N 0.909 121.633 120.570 0.257 0.000 2.689 479 I HA 0.807 5.011 4.170 0.058 0.000 0.299 479 I C -1.021 175.410 176.117 0.523 0.000 1.059 479 I CA -1.237 60.277 61.300 0.355 0.000 1.055 479 I CB 2.441 40.577 38.000 0.227 0.000 1.243 479 I HN 0.847 nan 8.210 nan 0.000 0.425 480 A N 4.301 127.407 122.820 0.478 0.000 2.611 480 A HA 0.485 4.839 4.320 0.058 0.000 0.282 480 A C -0.797 177.000 177.584 0.354 0.000 1.114 480 A CA -0.590 51.755 52.037 0.514 0.000 0.800 480 A CB 0.625 20.029 19.000 0.673 0.000 1.325 480 A HN 0.737 nan 8.150 nan 0.000 0.411 481 E N 0.814 121.109 120.200 0.159 0.000 2.349 481 E HA 0.617 5.001 4.350 0.058 0.000 0.265 481 E C 0.663 177.330 176.600 0.113 0.000 1.064 481 E CA 0.335 56.754 56.400 0.031 0.000 0.886 481 E CB 1.621 31.123 29.700 -0.331 0.000 1.036 481 E HN 0.888 nan 8.360 nan 0.000 0.413 482 G N 0.876 109.777 108.800 0.168 0.000 2.450 482 G HA2 0.336 4.330 3.960 0.058 0.000 0.273 482 G HA3 0.336 4.330 3.960 0.058 0.000 0.273 482 G C -1.949 172.996 174.900 0.076 0.000 1.221 482 G CA -0.622 44.576 45.100 0.164 0.000 0.900 482 G HN 0.392 nan 8.290 nan 0.000 0.483 483 Y N -0.365 120.047 120.300 0.185 0.000 2.588 483 Y HA 0.617 5.202 4.550 0.058 0.000 0.343 483 Y C 0.543 176.587 175.900 0.240 0.000 1.065 483 Y CA -0.313 57.916 58.100 0.214 0.000 1.038 483 Y CB 2.276 40.817 38.460 0.134 0.000 1.297 483 Y HN 0.735 nan 8.280 nan 0.000 0.467 484 T N -0.171 114.636 114.554 0.422 0.000 2.909 484 T HA 0.722 5.106 4.350 0.058 0.000 0.286 484 T C -0.394 174.492 174.700 0.310 0.000 1.002 484 T CA -0.603 61.721 62.100 0.374 0.000 1.074 484 T CB 0.971 70.024 68.868 0.307 0.000 0.984 484 T HN 0.712 nan 8.240 nan 0.000 0.495 485 V N -1.206 118.890 119.914 0.304 0.000 3.074 485 V HA 0.708 4.862 4.120 0.058 0.000 0.314 485 V C -1.127 175.087 176.094 0.199 0.000 1.117 485 V CA -1.176 61.250 62.300 0.209 0.000 1.014 485 V CB 2.124 34.036 31.823 0.149 0.000 1.057 485 V HN 0.881 nan 8.190 nan 0.000 0.438 486 D N 1.803 122.264 120.400 0.103 0.000 2.163 486 D HA 0.700 5.374 4.640 0.058 0.000 0.248 486 D C -0.674 175.605 176.300 -0.034 0.000 1.035 486 D CA -0.016 54.018 54.000 0.057 0.000 0.872 486 D CB 2.297 43.117 40.800 0.033 0.000 1.183 486 D HN 0.542 nan 8.370 nan 0.000 0.445 487 L N 2.058 123.217 121.223 -0.108 0.000 2.333 487 L HA 0.413 4.788 4.340 0.058 0.000 0.269 487 L C -2.203 174.541 176.870 -0.211 0.000 1.010 487 L CA -1.996 52.708 54.840 -0.226 0.000 0.818 487 L CB 1.845 43.648 42.059 -0.426 0.000 1.306 487 L HN 0.046 nan 8.230 nan 0.000 0.430 488 P HA -0.060 nan 4.420 nan 0.000 0.264 488 P C 0.468 177.653 177.300 -0.191 0.000 1.179 488 P CA 0.180 63.095 63.100 -0.309 0.000 0.763 488 P CB 0.603 31.964 31.700 -0.565 0.000 0.806 489 E N 1.932 122.070 120.200 -0.104 0.000 2.070 489 E HA -0.311 4.073 4.350 0.058 0.000 0.197 489 E C 1.455 178.045 176.600 -0.017 0.000 1.004 489 E CA 1.260 57.645 56.400 -0.024 0.000 0.805 489 E CB 0.052 29.743 29.700 -0.014 0.000 0.744 489 E HN 0.415 nan 8.360 nan 0.000 0.451 490 E N 0.096 120.246 120.200 -0.083 0.000 2.152 490 E HA -0.100 4.284 4.350 0.058 0.000 0.192 490 E C 2.120 178.636 176.600 -0.141 0.000 0.983 490 E CA 0.449 56.794 56.400 -0.091 0.000 0.818 490 E CB 0.129 29.773 29.700 -0.093 0.000 0.758 490 E HN 0.160 nan 8.360 nan 0.000 0.467 491 V N 0.416 120.191 119.914 -0.232 0.000 2.307 491 V HA -0.247 3.907 4.120 0.058 0.000 0.245 491 V C 2.421 178.357 176.094 -0.263 0.000 1.045 491 V CA 2.149 64.266 62.300 -0.305 0.000 1.024 491 V CB -0.695 30.813 31.823 -0.525 0.000 0.651 491 V HN 0.366 nan 8.190 nan 0.000 0.449 492 H N 0.657 119.571 119.070 -0.260 0.000 2.319 492 H HA -0.189 4.401 4.556 0.057 0.000 0.299 492 H C 2.081 177.390 175.328 -0.032 0.000 1.092 492 H CA 2.237 58.206 56.048 -0.133 0.000 1.302 492 H CB -0.332 29.439 29.762 0.015 0.000 1.373 492 H HN 0.373 nan 8.280 nan 0.000 0.497 493 D N -0.148 120.139 120.400 -0.187 0.000 2.116 493 D HA -0.160 4.515 4.640 0.058 0.000 0.193 493 D C 2.477 178.668 176.300 -0.183 0.000 0.998 493 D CA 1.635 55.521 54.000 -0.189 0.000 0.836 493 D CB -0.390 40.376 40.800 -0.057 0.000 0.951 493 D HN 0.312 nan 8.370 nan 0.000 0.449 494 V N 1.338 121.157 119.914 -0.160 0.000 2.261 494 V HA -0.229 3.925 4.120 0.058 0.000 0.246 494 V C 2.726 178.739 176.094 -0.135 0.000 1.047 494 V CA 1.205 63.429 62.300 -0.126 0.000 1.015 494 V CB -0.546 31.204 31.823 -0.121 0.000 0.642 494 V HN 0.215 nan 8.190 nan 0.000 0.446 495 L N 0.126 121.200 121.223 -0.248 0.000 2.079 495 L HA -0.213 4.161 4.340 0.058 0.000 0.210 495 L C 2.391 179.261 176.870 -0.001 0.000 1.081 495 L CA 2.155 56.843 54.840 -0.254 0.000 0.752 495 L CB -0.743 40.941 42.059 -0.625 0.000 0.896 495 L HN 0.445 nan 8.230 nan 0.000 0.433 496 D N 0.107 120.438 120.400 -0.116 0.000 2.103 496 D HA -0.164 4.511 4.640 0.058 0.000 0.199 496 D C 2.148 178.440 176.300 -0.013 0.000 0.978 496 D CA 1.089 55.050 54.000 -0.064 0.000 0.829 496 D CB 0.192 40.773 40.800 -0.365 0.000 0.981 496 D HN -0.063 nan 8.370 nan 0.000 0.464 497 K N 0.374 120.743 120.400 -0.053 0.000 2.103 497 K HA -0.133 4.222 4.320 0.058 0.000 0.207 497 K C 2.039 178.634 176.600 -0.007 0.000 1.048 497 K CA 1.075 57.342 56.287 -0.033 0.000 0.930 497 K CB -0.421 32.056 32.500 -0.038 0.000 0.716 497 K HN 0.475 nan 8.250 nan 0.000 0.444 498 R N 0.083 120.606 120.500 0.039 0.000 2.320 498 R HA 0.123 4.498 4.340 0.058 0.000 0.211 498 R C 0.868 177.224 176.300 0.094 0.000 0.931 498 R CA 0.500 56.640 56.100 0.066 0.000 1.071 498 R CB 0.023 30.389 30.300 0.111 0.000 1.025 498 R HN -0.095 nan 8.270 nan 0.000 0.495 499 T N -0.424 114.188 114.554 0.097 0.000 3.571 499 T HA 0.149 4.534 4.350 0.058 0.000 0.217 499 T C -0.206 174.441 174.700 -0.088 0.000 0.925 499 T CA 0.133 62.294 62.100 0.102 0.000 1.376 499 T CB 0.396 69.440 68.868 0.294 0.000 1.375 499 T HN 0.113 nan 8.240 nan 0.000 0.404 500 D N 1.009 121.320 120.400 -0.148 0.000 2.668 500 D HA 0.164 4.838 4.640 0.058 0.000 0.234 500 D C -2.193 173.934 176.300 -0.288 0.000 1.349 500 D CA -0.689 53.033 54.000 -0.463 0.000 0.889 500 D CB 1.729 41.881 40.800 -1.080 0.000 1.520 500 D HN 0.101 nan 8.370 nan 0.000 0.521 501 P HA -0.139 nan 4.420 nan 0.000 0.223 501 P C 1.099 178.391 177.300 -0.015 0.000 1.144 501 P CA 1.094 64.164 63.100 -0.050 0.000 0.783 501 P CB 0.037 31.712 31.700 -0.041 0.000 0.771 502 T N -6.581 107.934 114.554 -0.066 0.000 3.144 502 T HA 0.101 4.485 4.350 0.058 0.000 0.249 502 T C 0.115 174.995 174.700 0.299 0.000 1.089 502 T CA -0.555 61.597 62.100 0.086 0.000 0.989 502 T CB -0.434 68.503 68.868 0.114 0.000 0.992 502 T HN -0.103 nan 8.240 nan 0.000 0.540 503 W N 2.324 123.606 121.300 -0.030 0.000 2.647 503 W HA 0.536 5.232 4.660 0.059 0.000 0.353 503 W C -2.689 173.708 176.519 -0.204 0.000 1.080 503 W CA -3.438 53.846 57.345 -0.101 0.000 1.208 503 W CB 0.377 29.798 29.460 -0.065 0.000 1.396 503 W HN -0.156 nan 8.180 nan 0.000 0.573 504 P HA 0.103 nan 4.420 nan 0.000 0.276 504 P C -0.310 176.829 177.300 -0.267 0.000 1.235 504 P CA 0.278 63.029 63.100 -0.582 0.000 0.772 504 P CB 1.120 32.137 31.700 -1.139 0.000 0.871 505 T N 2.653 117.115 114.554 -0.154 0.000 2.829 505 T HA 0.481 4.866 4.350 0.058 0.000 0.280 505 T C -0.360 174.308 174.700 -0.054 0.000 0.999 505 T CA -0.132 61.933 62.100 -0.059 0.000 0.983 505 T CB 0.920 69.784 68.868 -0.007 0.000 0.968 505 T HN 0.266 nan 8.240 nan 0.000 0.446 506 T N 2.838 117.327 114.554 -0.108 0.000 2.949 506 T HA 0.309 4.694 4.350 0.058 0.000 0.300 506 T C -1.017 173.674 174.700 -0.014 0.000 0.988 506 T CA -0.629 61.478 62.100 0.011 0.000 0.993 506 T CB 0.522 69.475 68.868 0.141 0.000 0.984 506 T HN 0.517 nan 8.240 nan 0.000 0.442 507 W N 3.785 125.244 121.300 0.266 0.000 2.358 507 W HA 0.568 5.263 4.660 0.058 0.000 0.307 507 W C -0.191 176.518 176.519 0.316 0.000 1.203 507 W CA -0.922 56.572 57.345 0.249 0.000 1.279 507 W CB 0.452 29.995 29.460 0.138 0.000 1.264 507 W HN 0.530 nan 8.180 nan 0.000 0.474 508 F N 4.646 124.833 119.950 0.396 0.000 2.469 508 F HA 0.698 5.260 4.527 0.059 0.000 0.332 508 F C -0.889 175.078 175.800 0.279 0.000 1.103 508 F CA -1.420 56.749 58.000 0.281 0.000 0.979 508 F CB 1.059 40.168 39.000 0.181 0.000 1.137 508 F HN -0.070 nan 8.300 nan 0.000 0.463 509 V N 7.998 127.572 119.914 -0.567 0.000 2.447 509 V HA 0.381 4.536 4.120 0.058 0.000 0.292 509 V C -2.262 173.354 176.094 -0.796 0.000 1.021 509 V CA -1.561 60.449 62.300 -0.484 0.000 0.850 509 V CB 1.559 33.332 31.823 -0.084 0.000 1.005 509 V HN 0.643 nan 8.190 nan 0.000 0.426 510 P HA 0.236 nan 4.420 nan 0.000 0.277 510 P C -0.766 176.533 177.300 -0.001 0.000 1.240 510 P CA -0.546 62.372 63.100 -0.304 0.000 0.798 510 P CB 0.972 32.719 31.700 0.079 0.000 0.979 511 N N 1.524 120.259 118.700 0.059 0.000 2.513 511 N HA 0.207 4.982 4.740 0.058 0.000 0.268 511 N C 0.052 175.607 175.510 0.074 0.000 1.180 511 N CA -0.002 53.076 53.050 0.047 0.000 0.948 511 N CB 0.186 38.655 38.487 -0.029 0.000 1.083 511 N HN 0.371 nan 8.380 nan 0.000 0.455 512 L N 0.560 121.837 121.223 0.089 0.000 2.344 512 L HA 0.409 4.783 4.340 0.058 0.000 0.272 512 L C 1.602 178.513 176.870 0.069 0.000 1.035 512 L CA -0.491 54.435 54.840 0.144 0.000 0.807 512 L CB 1.577 43.718 42.059 0.136 0.000 1.237 512 L HN 0.644 nan 8.230 nan 0.000 0.442 513 T N -3.610 111.004 114.554 0.101 0.000 2.985 513 T HA 0.235 4.620 4.350 0.058 0.000 0.254 513 T C 1.180 175.923 174.700 0.072 0.000 1.021 513 T CA 0.421 62.550 62.100 0.048 0.000 0.957 513 T CB 0.721 69.597 68.868 0.014 0.000 1.047 513 T HN 0.946 nan 8.240 nan 0.000 0.511 514 G N 1.061 109.923 108.800 0.103 0.000 2.199 514 G HA2 -0.199 3.796 3.960 0.058 0.000 0.254 514 G HA3 -0.199 3.796 3.960 0.058 0.000 0.254 514 G C -0.179 174.770 174.900 0.080 0.000 0.982 514 G CA 0.331 45.479 45.100 0.081 0.000 0.632 514 G HN 0.687 nan 8.290 nan 0.000 0.529 515 E N -1.061 119.200 120.200 0.101 0.000 2.423 515 E HA 0.561 4.946 4.350 0.058 0.000 0.269 515 E C 1.059 177.733 176.600 0.123 0.000 0.948 515 E CA -0.649 55.805 56.400 0.089 0.000 0.802 515 E CB 1.528 31.268 29.700 0.067 0.000 1.339 515 E HN 1.244 nan 8.360 nan 0.000 0.445 516 G N 0.952 109.804 108.800 0.088 0.000 2.614 516 G HA2 -0.390 3.604 3.960 0.058 0.000 0.303 516 G HA3 -0.390 3.604 3.960 0.058 0.000 0.303 516 G C 0.733 175.663 174.900 0.050 0.000 1.270 516 G CA 0.501 45.651 45.100 0.083 0.000 0.988 516 G HN 0.731 nan 8.290 nan 0.000 0.551 517 A N -0.984 121.841 122.820 0.007 0.000 2.252 517 A HA 0.570 4.924 4.320 0.058 0.000 0.207 517 A C 1.066 178.372 177.584 -0.465 0.000 1.194 517 A CA 1.306 53.204 52.037 -0.232 0.000 0.809 517 A CB -0.324 18.473 19.000 -0.338 0.000 0.814 517 A HN 0.757 nan 8.150 nan 0.000 0.482 518 F N -0.787 119.181 119.950 0.030 0.000 2.850 518 F HA 0.278 4.839 4.527 0.057 0.000 0.329 518 F C 1.364 177.183 175.800 0.031 0.000 1.182 518 F CA -0.362 57.659 58.000 0.035 0.000 1.270 518 F CB 0.535 39.556 39.000 0.036 0.000 0.979 518 F HN 0.045 nan 8.300 nan 0.000 0.506 519 K N 0.467 120.941 120.400 0.123 0.000 2.217 519 K HA -0.014 4.341 4.320 0.058 0.000 0.202 519 K C -0.311 176.344 176.600 0.091 0.000 1.051 519 K CA 1.122 57.468 56.287 0.099 0.000 0.952 519 K CB -0.049 32.491 32.500 0.067 0.000 0.736 519 K HN 0.423 nan 8.250 nan 0.000 0.453 520 D N -3.224 117.224 120.400 0.080 0.000 2.653 520 D HA 0.043 4.717 4.640 0.058 0.000 0.258 520 D C 0.629 176.957 176.300 0.046 0.000 1.252 520 D CA -0.738 53.310 54.000 0.079 0.000 0.777 520 D CB 0.969 41.817 40.800 0.081 0.000 1.339 520 D HN -0.306 nan 8.370 nan 0.000 0.422 521 V N 0.070 120.025 119.914 0.068 0.000 2.278 521 V HA -0.319 3.835 4.120 0.058 0.000 0.251 521 V C 2.021 178.005 176.094 -0.183 0.000 1.062 521 V CA 2.178 64.501 62.300 0.038 0.000 1.038 521 V CB -1.074 30.875 31.823 0.210 0.000 0.646 521 V HN 0.695 nan 8.190 nan 0.000 0.447 522 Y N 1.516 121.477 120.300 -0.565 0.000 2.114 522 Y HA -0.296 4.289 4.550 0.059 0.000 0.282 522 Y C 2.750 178.415 175.900 -0.392 0.000 1.165 522 Y CA 2.055 59.623 58.100 -0.887 0.000 1.148 522 Y CB -0.480 37.514 38.460 -0.777 0.000 0.972 522 Y HN 0.211 nan 8.280 nan 0.000 0.504 523 S N -0.395 115.173 115.700 -0.221 0.000 2.387 523 S HA -0.218 4.287 4.470 0.058 0.000 0.230 523 S C 2.073 176.472 174.600 -0.334 0.000 1.035 523 S CA 1.447 59.499 58.200 -0.247 0.000 1.014 523 S CB -0.740 62.408 63.200 -0.085 0.000 0.836 523 S HN 0.379 nan 8.310 nan 0.000 0.466 524 V N 1.721 121.447 119.914 -0.314 0.000 2.343 524 V HA -0.195 3.959 4.120 0.058 0.000 0.247 524 V C 2.222 178.225 176.094 -0.151 0.000 1.051 524 V CA 2.100 64.220 62.300 -0.300 0.000 1.036 524 V CB -0.532 31.192 31.823 -0.165 0.000 0.654 524 V HN 0.537 nan 8.190 nan 0.000 0.451 525 M N 0.358 119.825 119.600 -0.222 0.000 2.236 525 M HA -0.101 4.414 4.480 0.058 0.000 0.266 525 M C 1.929 178.117 176.300 -0.187 0.000 1.070 525 M CA 1.768 56.970 55.300 -0.162 0.000 1.137 525 M CB -0.271 32.231 32.600 -0.162 0.000 1.378 525 M HN 0.390 nan 8.290 nan 0.000 0.426 526 N N 0.685 119.122 118.700 -0.438 0.000 2.453 526 N HA -0.089 4.686 4.740 0.058 0.000 0.183 526 N C 0.769 176.178 175.510 -0.169 0.000 1.041 526 N CA 1.034 53.851 53.050 -0.388 0.000 0.900 526 N CB -0.057 38.029 38.487 -0.668 0.000 0.961 526 N HN 0.410 nan 8.380 nan 0.000 0.443 527 N N -0.825 117.800 118.700 -0.124 0.000 2.236 527 N HA -0.040 4.734 4.740 0.058 0.000 0.196 527 N C -0.769 174.759 175.510 0.030 0.000 1.114 527 N CA -0.123 52.888 53.050 -0.064 0.000 0.859 527 N CB 0.166 38.585 38.487 -0.114 0.000 0.982 527 N HN 0.331 nan 8.380 nan 0.000 0.493 528 W N 1.042 122.260 121.300 -0.137 0.000 2.304 528 W HA 0.149 4.848 4.660 0.064 0.000 0.313 528 W C 1.034 177.503 176.519 -0.082 0.000 1.323 528 W CA -0.329 56.961 57.345 -0.091 0.000 1.223 528 W CB 0.956 30.372 29.460 -0.073 0.000 1.237 528 W HN 0.053 nan 8.180 nan 0.000 0.535 529 G N 3.295 111.871 108.800 -0.374 0.000 3.026 529 G HA2 0.350 4.345 3.960 0.058 0.000 0.208 529 G HA3 0.350 4.345 3.960 0.058 0.000 0.208 529 G C -0.037 174.746 174.900 -0.194 0.000 1.169 529 G CA 0.521 45.469 45.100 -0.253 0.000 0.788 529 G HN 0.525 nan 8.290 nan 0.000 0.533 530 A N -0.273 122.472 122.820 -0.126 0.000 2.564 530 A HA 0.507 4.861 4.320 0.058 0.000 0.291 530 A C 0.515 178.164 177.584 0.107 0.000 1.102 530 A CA -0.131 51.880 52.037 -0.044 0.000 0.660 530 A CB 0.025 18.964 19.000 -0.102 0.000 1.283 530 A HN 0.196 nan 8.150 nan 0.000 0.430 531 N N -0.727 117.953 118.700 -0.033 0.000 2.446 531 N HA 0.043 4.818 4.740 0.058 0.000 0.179 531 N C 0.451 175.935 175.510 -0.043 0.000 1.054 531 N CA 0.726 53.731 53.050 -0.074 0.000 0.905 531 N CB -0.146 38.202 38.487 -0.232 0.000 0.973 531 N HN 0.741 nan 8.380 nan 0.000 0.448 532 H N -0.957 118.166 119.070 0.090 0.000 2.676 532 H HA 0.689 5.278 4.556 0.056 0.000 0.352 532 H C -0.451 174.941 175.328 0.107 0.000 1.193 532 H CA -1.111 54.928 56.048 -0.015 0.000 1.243 532 H CB 1.773 31.407 29.762 -0.214 0.000 1.751 532 H HN 0.314 nan 8.280 nan 0.000 0.567 533 C N -0.672 118.678 119.300 0.083 0.000 3.306 533 C HA 0.684 5.178 4.460 0.058 0.000 0.335 533 C C -0.771 174.157 174.990 -0.104 0.000 1.382 533 C CA -0.922 58.176 59.018 0.132 0.000 1.254 533 C CB 1.146 28.960 27.740 0.124 0.000 1.555 533 C HN 0.724 nan 8.230 nan 0.000 0.463 534 S N 0.433 116.117 115.700 -0.026 0.000 2.473 534 S HA 0.789 5.293 4.470 0.058 0.000 0.307 534 S C -0.893 173.699 174.600 -0.013 0.000 1.094 534 S CA -0.558 57.612 58.200 -0.049 0.000 1.070 534 S CB 0.339 63.530 63.200 -0.015 0.000 1.019 534 S HN 0.661 nan 8.310 nan 0.000 0.480 535 I N 3.650 124.214 120.570 -0.011 0.000 2.336 535 I HA 0.422 4.627 4.170 0.058 0.000 0.292 535 I C 0.162 176.313 176.117 0.057 0.000 0.991 535 I CA -0.450 60.842 61.300 -0.014 0.000 1.227 535 I CB 1.804 39.794 38.000 -0.016 0.000 1.366 535 I HN 0.513 nan 8.210 nan 0.000 0.466 536 S N 5.643 121.383 115.700 0.066 0.000 2.513 536 S HA 0.426 4.930 4.470 0.058 0.000 0.299 536 S C -0.818 173.845 174.600 0.105 0.000 1.087 536 S CA -0.535 57.729 58.200 0.107 0.000 1.012 536 S CB 1.013 64.275 63.200 0.103 0.000 1.044 536 S HN 0.439 nan 8.310 nan 0.000 0.485 537 Y N 4.410 124.732 120.300 0.037 0.000 2.497 537 Y HA 0.460 5.045 4.550 0.057 0.000 0.334 537 Y C 0.635 176.531 175.900 -0.007 0.000 1.199 537 Y CA 1.491 59.598 58.100 0.011 0.000 1.425 537 Y CB -0.042 38.418 38.460 0.000 0.000 1.291 537 Y HN 1.241 nan 8.280 nan 0.000 0.562 538 G N 3.668 111.813 108.800 -1.092 0.000 2.756 538 G HA2 -0.225 3.770 3.960 0.058 0.000 0.678 538 G HA3 -0.225 3.770 3.960 0.058 0.000 0.678 538 G C -1.459 173.232 174.900 -0.348 0.000 1.349 538 G CA -0.514 44.027 45.100 -0.931 0.000 0.847 538 G HN 1.047 nan 8.290 nan 0.000 0.548 539 H N 0.149 119.047 119.070 -0.287 0.000 2.690 539 H HA 0.453 5.043 4.556 0.058 0.000 0.280 539 H C 1.316 176.576 175.328 -0.113 0.000 1.138 539 H CA -0.089 55.856 56.048 -0.171 0.000 1.241 539 H CB 0.371 30.042 29.762 -0.151 0.000 1.394 539 H HN 0.591 nan 8.280 nan 0.000 0.489 540 I N -0.515 120.077 120.570 0.037 0.000 3.877 540 I HA 0.369 4.573 4.170 0.058 0.000 0.332 540 I C 1.576 177.694 176.117 0.002 0.000 1.525 540 I CA -0.333 60.973 61.300 0.009 0.000 1.146 540 I CB 0.519 38.523 38.000 0.008 0.000 1.137 540 I HN 0.523 nan 8.210 nan 0.000 0.424 541 G N 1.741 110.539 108.800 -0.003 0.000 2.446 541 G HA2 -0.269 3.726 3.960 0.058 0.000 0.217 541 G HA3 -0.269 3.726 3.960 0.058 0.000 0.217 541 G C 1.680 176.540 174.900 -0.067 0.000 1.168 541 G CA 1.133 46.218 45.100 -0.025 0.000 0.771 541 G HN 0.561 nan 8.290 nan 0.000 0.551 542 A N 1.079 123.863 122.820 -0.060 0.000 1.908 542 A HA -0.105 4.250 4.320 0.058 0.000 0.218 542 A C 2.114 179.673 177.584 -0.042 0.000 1.181 542 A CA 2.248 54.251 52.037 -0.057 0.000 0.627 542 A CB -0.522 18.462 19.000 -0.027 0.000 0.818 542 A HN 0.304 nan 8.150 nan 0.000 0.445 543 D N -0.026 120.352 120.400 -0.036 0.000 2.144 543 D HA -0.112 4.563 4.640 0.058 0.000 0.199 543 D C 1.927 178.178 176.300 -0.081 0.000 0.984 543 D CA 1.004 54.976 54.000 -0.047 0.000 0.834 543 D CB -0.349 40.427 40.800 -0.041 0.000 0.955 543 D HN 0.468 nan 8.370 nan 0.000 0.465 544 L N 0.329 121.509 121.223 -0.073 0.000 2.093 544 L HA -0.100 4.275 4.340 0.058 0.000 0.208 544 L C 2.508 179.296 176.870 -0.136 0.000 1.085 544 L CA 0.600 55.381 54.840 -0.099 0.000 0.755 544 L CB -0.222 41.817 42.059 -0.032 0.000 0.904 544 L HN 0.022 nan 8.230 nan 0.000 0.435 545 I N -0.566 119.927 120.570 -0.129 0.000 2.179 545 I HA -0.284 3.921 4.170 0.058 0.000 0.242 545 I C 2.479 178.507 176.117 -0.148 0.000 1.088 545 I CA 1.573 62.777 61.300 -0.159 0.000 1.357 545 I CB -0.439 37.434 38.000 -0.211 0.000 1.051 545 I HN 0.255 nan 8.210 nan 0.000 0.409 546 T N 1.317 115.813 114.554 -0.097 0.000 2.788 546 T HA -0.180 4.205 4.350 0.058 0.000 0.268 546 T C 1.936 176.567 174.700 -0.115 0.000 1.044 546 T CA 1.238 63.303 62.100 -0.058 0.000 1.139 546 T CB -0.315 68.547 68.868 -0.010 0.000 0.867 546 T HN 0.338 nan 8.240 nan 0.000 0.454 547 L N 0.742 121.860 121.223 -0.176 0.000 2.046 547 L HA -0.029 4.346 4.340 0.058 0.000 0.208 547 L C 2.678 179.400 176.870 -0.248 0.000 1.077 547 L CA 1.541 56.235 54.840 -0.243 0.000 0.747 547 L CB -0.536 41.324 42.059 -0.331 0.000 0.896 547 L HN 0.254 nan 8.230 nan 0.000 0.432 548 A N -0.163 122.512 122.820 -0.241 0.000 1.933 548 A HA -0.212 4.142 4.320 0.058 0.000 0.218 548 A C 2.483 180.000 177.584 -0.112 0.000 1.175 548 A CA 1.813 53.743 52.037 -0.177 0.000 0.628 548 A CB -0.916 18.001 19.000 -0.138 0.000 0.814 548 A HN 0.692 nan 8.150 nan 0.000 0.444 549 S N 0.033 115.619 115.700 -0.190 0.000 2.402 549 S HA -0.089 4.415 4.470 0.058 0.000 0.229 549 S C 1.823 176.301 174.600 -0.204 0.000 1.021 549 S CA 1.359 59.348 58.200 -0.351 0.000 0.974 549 S CB -0.700 62.041 63.200 -0.765 0.000 0.800 549 S HN 0.487 nan 8.310 nan 0.000 0.484 550 I N 1.063 121.594 120.570 -0.066 0.000 2.439 550 I HA -0.022 4.182 4.170 0.058 0.000 0.251 550 I C 1.889 178.035 176.117 0.048 0.000 1.139 550 I CA 1.020 62.342 61.300 0.037 0.000 1.438 550 I CB -0.251 37.765 38.000 0.026 0.000 1.085 550 I HN 0.283 nan 8.210 nan 0.000 0.427 551 L N -0.108 121.133 121.223 0.031 0.000 2.591 551 L HA 0.102 4.477 4.340 0.058 0.000 0.228 551 L C 0.715 177.719 176.870 0.224 0.000 1.133 551 L CA 0.106 55.013 54.840 0.112 0.000 0.880 551 L CB -0.211 41.908 42.059 0.100 0.000 1.033 551 L HN 0.200 nan 8.230 nan 0.000 0.450 552 R N 0.495 121.113 120.500 0.197 0.000 3.423 552 R HA -0.145 4.230 4.340 0.058 0.000 0.271 552 R C -0.580 175.890 176.300 0.282 0.000 1.093 552 R CA 0.427 56.690 56.100 0.272 0.000 0.730 552 R CB -1.596 28.832 30.300 0.213 0.000 1.190 552 R HN 0.279 nan 8.270 nan 0.000 0.437 553 I N 1.796 122.470 120.570 0.174 0.000 2.354 553 I HA 0.307 4.511 4.170 0.058 0.000 0.286 553 I C -1.752 174.348 176.117 -0.028 0.000 1.007 553 I CA -2.310 59.028 61.300 0.063 0.000 1.167 553 I CB 1.497 39.524 38.000 0.044 0.000 1.320 553 I HN -0.134 nan 8.210 nan 0.000 0.458 554 P HA 0.043 nan 4.420 nan 0.000 0.269 554 P C -0.556 176.602 177.300 -0.237 0.000 1.209 554 P CA -0.088 62.828 63.100 -0.305 0.000 0.776 554 P CB 1.363 32.600 31.700 -0.771 0.000 0.876 555 V N 4.341 124.162 119.914 -0.155 0.000 2.277 555 V HA 0.088 4.242 4.120 0.058 0.000 0.269 555 V C 1.835 177.980 176.094 0.085 0.000 1.036 555 V CA -0.489 61.808 62.300 -0.006 0.000 0.821 555 V CB 0.114 31.984 31.823 0.079 0.000 1.052 555 V HN 0.635 nan 8.190 nan 0.000 0.462 556 N N 4.431 123.181 118.700 0.084 0.000 2.381 556 N HA -0.042 4.732 4.740 0.058 0.000 0.182 556 N C 0.307 175.908 175.510 0.152 0.000 1.025 556 N CA 0.671 53.840 53.050 0.198 0.000 0.888 556 N CB 0.675 39.258 38.487 0.161 0.000 0.965 556 N HN 0.622 nan 8.380 nan 0.000 0.438 557 M N 0.253 119.943 119.600 0.149 0.000 2.294 557 M HA 0.220 4.735 4.480 0.058 0.000 0.280 557 M C -2.280 174.227 176.300 0.345 0.000 1.085 557 M CA -0.467 54.951 55.300 0.196 0.000 0.969 557 M CB 1.612 34.287 32.600 0.126 0.000 1.770 557 M HN 0.340 nan 8.290 nan 0.000 0.485 558 H N 2.095 121.379 119.070 0.356 0.000 3.094 558 H HA 0.460 5.050 4.556 0.057 0.000 0.335 558 H C -1.716 173.545 175.328 -0.113 0.000 1.254 558 H CA -0.870 55.296 56.048 0.196 0.000 1.240 558 H CB 0.472 30.285 29.762 0.086 0.000 1.936 558 H HN 0.618 nan 8.280 nan 0.000 0.536 559 N N 2.008 120.489 118.700 -0.365 0.000 2.458 559 N HA 0.173 4.948 4.740 0.058 0.000 0.274 559 N C -1.065 174.339 175.510 -0.176 0.000 1.242 559 N CA -0.353 52.302 53.050 -0.659 0.000 0.904 559 N CB 0.333 38.033 38.487 -1.311 0.000 1.206 559 N HN 0.314 nan 8.380 nan 0.000 0.510 560 V N 1.481 121.510 119.914 0.192 0.000 2.498 560 V HA 0.323 4.477 4.120 0.058 0.000 0.279 560 V C -1.952 174.196 176.094 0.090 0.000 1.048 560 V CA -1.542 60.802 62.300 0.073 0.000 0.967 560 V CB 1.112 32.915 31.823 -0.033 0.000 0.988 560 V HN 0.143 nan 8.190 nan 0.000 0.473 561 P HA 0.038 nan 4.420 nan 0.000 0.262 561 P C 0.818 178.153 177.300 0.058 0.000 1.182 561 P CA 0.249 63.365 63.100 0.027 0.000 0.761 561 P CB 0.456 32.160 31.700 0.006 0.000 0.795 562 E N 2.677 122.923 120.200 0.077 0.000 2.209 562 E HA -0.244 4.141 4.350 0.058 0.000 0.196 562 E C 1.615 178.255 176.600 0.066 0.000 0.993 562 E CA 1.020 57.476 56.400 0.093 0.000 0.819 562 E CB 0.074 29.831 29.700 0.094 0.000 0.745 562 E HN 0.641 nan 8.360 nan 0.000 0.477 563 E N 1.010 121.236 120.200 0.044 0.000 2.268 563 E HA -0.181 4.204 4.350 0.058 0.000 0.195 563 E C 1.386 177.998 176.600 0.020 0.000 0.995 563 E CA 0.861 57.280 56.400 0.031 0.000 0.836 563 E CB -0.067 29.643 29.700 0.016 0.000 0.763 563 E HN 0.068 nan 8.360 nan 0.000 0.491 564 K N 0.836 121.245 120.400 0.016 0.000 2.426 564 K HA 0.220 4.575 4.320 0.058 0.000 0.193 564 K C 0.924 177.541 176.600 0.028 0.000 1.028 564 K CA -0.077 56.211 56.287 0.002 0.000 1.047 564 K CB 0.150 32.644 32.500 -0.011 0.000 0.821 564 K HN 0.257 nan 8.250 nan 0.000 0.513 565 I N 2.013 122.611 120.570 0.047 0.000 2.505 565 I HA -0.064 4.141 4.170 0.058 0.000 0.287 565 I C -0.194 176.030 176.117 0.179 0.000 1.104 565 I CA -0.087 61.249 61.300 0.060 0.000 1.387 565 I CB -0.042 37.986 38.000 0.047 0.000 1.404 565 I HN -0.173 nan 8.210 nan 0.000 0.528 566 F N 8.143 128.081 119.950 -0.020 0.000 2.430 566 F HA 0.517 5.080 4.527 0.059 0.000 0.362 566 F C -0.106 175.734 175.800 0.066 0.000 1.103 566 F CA -0.763 57.267 58.000 0.049 0.000 1.045 566 F CB 0.351 39.404 39.000 0.089 0.000 1.276 566 F HN 0.370 nan 8.300 nan 0.000 0.444 567 R N 4.570 124.927 120.500 -0.238 0.000 2.892 567 R HA 0.548 4.923 4.340 0.058 0.000 0.265 567 R C -2.645 172.996 176.300 -1.097 0.000 1.025 567 R CA -2.177 53.491 56.100 -0.721 0.000 0.982 567 R CB 1.504 31.321 30.300 -0.805 0.000 1.185 567 R HN 0.309 nan 8.270 nan 0.000 0.484 568 P HA -0.090 nan 4.420 nan 0.000 0.266 568 P C -0.134 176.956 177.300 -0.349 0.000 1.193 568 P CA 0.438 62.840 63.100 -1.163 0.000 0.770 568 P CB 0.537 31.803 31.700 -0.723 0.000 0.836 569 D N 2.936 123.192 120.400 -0.240 0.000 2.149 569 D HA -0.242 4.432 4.640 0.058 0.000 0.194 569 D C 1.807 178.174 176.300 0.111 0.000 1.001 569 D CA 2.050 56.035 54.000 -0.024 0.000 0.849 569 D CB -0.326 40.468 40.800 -0.011 0.000 0.939 569 D HN 0.364 nan 8.370 nan 0.000 0.449 570 A N -0.119 122.801 122.820 0.167 0.000 2.076 570 A HA -0.176 4.179 4.320 0.058 0.000 0.220 570 A C 2.158 179.939 177.584 0.327 0.000 1.160 570 A CA 0.909 53.079 52.037 0.222 0.000 0.653 570 A CB -1.194 17.934 19.000 0.213 0.000 0.801 570 A HN 0.529 nan 8.150 nan 0.000 0.455 571 W N 1.036 122.367 121.300 0.050 0.000 2.338 571 W HA -0.224 4.468 4.660 0.054 0.000 0.304 571 W C 2.647 179.264 176.519 0.162 0.000 1.212 571 W CA 1.845 59.242 57.345 0.088 0.000 1.264 571 W CB -0.401 29.034 29.460 -0.042 0.000 1.142 571 W HN 0.586 nan 8.180 nan 0.000 0.512 572 S N -0.620 115.261 115.700 0.301 0.000 2.474 572 S HA -0.147 4.358 4.470 0.058 0.000 0.235 572 S C 1.553 176.225 174.600 0.121 0.000 0.997 572 S CA 0.792 59.106 58.200 0.191 0.000 0.949 572 S CB -0.452 62.832 63.200 0.140 0.000 0.766 572 S HN 0.049 nan 8.310 nan 0.000 0.517 573 M N 0.298 119.958 119.600 0.100 0.000 2.492 573 M HA 0.245 4.760 4.480 0.058 0.000 0.262 573 M C 0.482 176.649 176.300 -0.221 0.000 1.090 573 M CA 0.710 55.965 55.300 -0.075 0.000 1.110 573 M CB -1.179 31.331 32.600 -0.150 0.000 1.407 573 M HN 0.351 nan 8.290 nan 0.000 0.470 574 F N 0.274 120.192 119.950 -0.055 0.000 2.693 574 F HA 0.451 5.014 4.527 0.061 0.000 0.303 574 F C 1.122 176.910 175.800 -0.021 0.000 1.097 574 F CA -0.070 57.887 58.000 -0.072 0.000 1.330 574 F CB 0.190 39.090 39.000 -0.165 0.000 1.067 574 F HN 0.189 nan 8.300 nan 0.000 0.565 575 G N -0.235 108.641 108.800 0.126 0.000 2.351 575 G HA2 0.188 4.183 3.960 0.058 0.000 0.472 575 G HA3 0.188 4.183 3.960 0.058 0.000 0.472 575 G C 0.167 175.137 174.900 0.117 0.000 1.570 575 G CA -0.242 44.921 45.100 0.106 0.000 0.921 575 G HN 0.075 nan 8.290 nan 0.000 0.674 576 T N -1.570 113.038 114.554 0.090 0.000 2.964 576 T HA 0.198 4.583 4.350 0.058 0.000 0.250 576 T C 1.853 176.603 174.700 0.084 0.000 0.982 576 T CA 1.224 63.379 62.100 0.092 0.000 0.959 576 T CB 0.274 69.186 68.868 0.074 0.000 1.141 576 T HN 0.660 nan 8.240 nan 0.000 0.494 577 K N 2.390 122.833 120.400 0.072 0.000 2.167 577 K HA 0.048 4.403 4.320 0.058 0.000 0.203 577 K C 0.094 176.737 176.600 0.073 0.000 1.052 577 K CA 1.061 57.386 56.287 0.064 0.000 0.956 577 K CB -0.101 32.428 32.500 0.049 0.000 0.735 577 K HN 0.366 nan 8.250 nan 0.000 0.451 578 D N 0.002 120.453 120.400 0.086 0.000 2.375 578 D HA 0.149 4.824 4.640 0.058 0.000 0.259 578 D C 0.515 176.893 176.300 0.131 0.000 1.235 578 D CA -0.233 53.824 54.000 0.096 0.000 0.924 578 D CB 0.474 41.321 40.800 0.079 0.000 1.143 578 D HN 0.088 nan 8.370 nan 0.000 0.529 579 L N 1.797 123.109 121.223 0.148 0.000 2.127 579 L HA -0.073 4.301 4.340 0.058 0.000 0.211 579 L C 2.224 179.228 176.870 0.224 0.000 1.089 579 L CA 0.999 55.954 54.840 0.192 0.000 0.757 579 L CB -0.213 41.960 42.059 0.190 0.000 0.899 579 L HN 0.510 nan 8.230 nan 0.000 0.434 580 E N 0.679 121.006 120.200 0.211 0.000 2.031 580 E HA -0.192 4.192 4.350 0.058 0.000 0.193 580 E C 2.241 179.040 176.600 0.332 0.000 0.994 580 E CA 1.303 57.865 56.400 0.270 0.000 0.800 580 E CB -0.236 29.595 29.700 0.218 0.000 0.752 580 E HN 0.407 nan 8.360 nan 0.000 0.447 581 G N 0.576 109.502 108.800 0.211 0.000 2.440 581 G HA2 -0.295 3.700 3.960 0.058 0.000 0.218 581 G HA3 -0.295 3.700 3.960 0.058 0.000 0.218 581 G C 1.650 176.664 174.900 0.190 0.000 1.154 581 G CA 1.063 46.265 45.100 0.169 0.000 0.767 581 G HN 0.437 nan 8.290 nan 0.000 0.552 582 A N 0.696 123.623 122.820 0.177 0.000 1.930 582 A HA -0.040 4.315 4.320 0.058 0.000 0.217 582 A C 2.073 179.670 177.584 0.022 0.000 1.175 582 A CA 2.135 54.258 52.037 0.143 0.000 0.627 582 A CB -0.475 18.641 19.000 0.194 0.000 0.815 582 A HN 0.362 nan 8.150 nan 0.000 0.443 583 D N -1.331 119.175 120.400 0.177 0.000 2.092 583 D HA -0.184 4.490 4.640 0.058 0.000 0.193 583 D C 1.650 177.931 176.300 -0.032 0.000 0.994 583 D CA 1.562 55.689 54.000 0.212 0.000 0.828 583 D CB -0.323 40.615 40.800 0.231 0.000 0.963 583 D HN 0.528 nan 8.370 nan 0.000 0.450 584 Y N 0.628 120.918 120.300 -0.016 0.000 2.145 584 Y HA -0.055 4.527 4.550 0.054 0.000 0.286 584 Y C 2.762 178.556 175.900 -0.177 0.000 1.145 584 Y CA 1.431 59.496 58.100 -0.059 0.000 1.148 584 Y CB -0.179 38.269 38.460 -0.020 0.000 0.981 584 Y HN -0.075 nan 8.280 nan 0.000 0.507 585 R N -0.432 120.039 120.500 -0.049 0.000 2.081 585 R HA -0.150 4.225 4.340 0.058 0.000 0.235 585 R C 2.485 178.289 176.300 -0.826 0.000 1.131 585 R CA 1.168 57.144 56.100 -0.207 0.000 0.960 585 R CB -0.607 29.728 30.300 0.059 0.000 0.856 585 R HN 0.331 nan 8.270 nan 0.000 0.436 586 A N 0.425 122.471 122.820 -1.289 0.000 1.930 586 A HA -0.145 4.210 4.320 0.058 0.000 0.217 586 A C 2.370 179.255 177.584 -1.164 0.000 1.175 586 A CA 1.187 52.031 52.037 -1.988 0.000 0.627 586 A CB -0.678 16.824 19.000 -2.497 0.000 0.815 586 A HN 0.422 nan 8.150 nan 0.000 0.443 587 C N -0.801 118.119 119.300 -0.634 0.000 2.446 587 C HA -0.032 4.462 4.460 0.058 0.000 0.277 587 C C 2.718 177.603 174.990 -0.175 0.000 1.275 587 C CA 1.521 60.403 59.018 -0.227 0.000 1.727 587 C CB -0.729 26.979 27.740 -0.053 0.000 2.010 587 C HN 0.722 nan 8.230 nan 0.000 0.486 588 K N 1.420 121.707 120.400 -0.189 0.000 2.001 588 K HA -0.085 4.270 4.320 0.058 0.000 0.208 588 K C 2.048 178.582 176.600 -0.109 0.000 1.048 588 K CA 1.674 57.906 56.287 -0.093 0.000 0.932 588 K CB -0.179 32.293 32.500 -0.046 0.000 0.715 588 K HN 0.193 nan 8.250 nan 0.000 0.437 589 K N 0.398 120.686 120.400 -0.186 0.000 2.103 589 K HA 0.058 4.412 4.320 0.058 0.000 0.204 589 K C 1.066 177.614 176.600 -0.087 0.000 1.052 589 K CA 0.692 56.926 56.287 -0.088 0.000 0.945 589 K CB -0.359 32.162 32.500 0.035 0.000 0.722 589 K HN 0.199 nan 8.250 nan 0.000 0.443 590 L N 0.000 121.103 121.223 -0.201 0.000 2.949 590 L HA 0.000 4.375 4.340 0.058 0.000 0.249 590 L CA 0.000 54.766 54.840 -0.123 0.000 0.813 590 L CB 0.000 41.933 42.059 -0.210 0.000 0.961 590 L HN 0.000 nan 8.230 nan 0.000 0.502