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 3a9r_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 0.000 177.506 177.584 -0.129 0.000 1.274 2 A CA 0.000 51.985 52.037 -0.086 0.000 0.836 2 A CB 0.000 18.940 19.000 -0.100 0.000 0.831 3 K N 1.508 121.855 120.400 -0.089 0.000 2.350 3 K HA 0.269 4.625 4.320 0.060 0.000 0.279 3 K C -0.215 176.326 176.600 -0.099 0.000 1.027 3 K CA 0.059 56.303 56.287 -0.072 0.000 0.969 3 K CB 0.646 33.120 32.500 -0.043 0.000 0.954 3 K HN 0.634 nan 8.250 nan 0.000 0.474 4 D N 5.594 125.960 120.400 -0.058 0.000 2.371 4 D HA 0.041 4.717 4.640 0.060 0.000 0.256 4 D C -1.541 174.745 176.300 -0.024 0.000 1.193 4 D CA -1.767 52.224 54.000 -0.015 0.000 0.881 4 D CB 1.215 42.095 40.800 0.134 0.000 1.143 4 D HN 0.415 nan 8.370 nan 0.000 0.473 5 P HA -0.066 nan 4.420 nan 0.000 0.225 5 P C 0.752 177.996 177.300 -0.092 0.000 1.148 5 P CA 0.821 63.883 63.100 -0.063 0.000 0.779 5 P CB 0.632 32.286 31.700 -0.077 0.000 0.780 6 R N -2.590 117.791 120.500 -0.198 0.000 2.383 6 R HA 0.206 4.582 4.340 0.060 0.000 0.205 6 R C 0.494 176.450 176.300 -0.574 0.000 0.875 6 R CA 0.135 55.948 56.100 -0.479 0.000 1.039 6 R CB 0.296 30.092 30.300 -0.841 0.000 1.267 6 R HN 0.223 nan 8.270 nan 0.000 0.635 7 Y N 0.061 120.422 120.300 0.101 0.000 2.534 7 Y HA 0.371 4.959 4.550 0.063 0.000 0.329 7 Y C 0.524 176.451 175.900 0.045 0.000 1.154 7 Y CA -1.445 56.694 58.100 0.064 0.000 1.192 7 Y CB 0.923 39.421 38.460 0.064 0.000 1.275 7 Y HN -0.366 nan 8.280 nan 0.000 0.491 8 V N 2.075 122.107 119.914 0.197 0.000 2.763 8 V HA 0.345 4.501 4.120 0.060 0.000 0.306 8 V C 0.749 176.903 176.094 0.100 0.000 1.059 8 V CA 1.025 63.390 62.300 0.110 0.000 1.138 8 V CB -0.052 31.823 31.823 0.087 0.000 0.940 8 V HN 1.076 nan 8.190 nan 0.000 0.489 9 G N 4.875 113.712 108.800 0.061 0.000 2.698 9 G HA2 -0.167 3.829 3.960 0.060 0.000 0.225 9 G HA3 -0.167 3.829 3.960 0.060 0.000 0.225 9 G C -0.624 174.293 174.900 0.029 0.000 1.345 9 G CA -0.349 44.778 45.100 0.044 0.000 0.871 9 G HN 0.743 nan 8.290 nan 0.000 0.540 10 N N -0.736 117.969 118.700 0.008 0.000 2.459 10 N HA 0.621 5.397 4.740 0.060 0.000 0.288 10 N C 0.362 175.836 175.510 -0.061 0.000 1.186 10 N CA -0.685 52.345 53.050 -0.035 0.000 0.917 10 N CB 1.252 39.717 38.487 -0.037 0.000 1.219 10 N HN 0.596 nan 8.380 nan 0.000 0.525 11 L N 1.570 122.681 121.223 -0.186 0.000 2.456 11 L HA 0.236 4.612 4.340 0.060 0.000 0.272 11 L C -1.876 174.905 176.870 -0.149 0.000 1.189 11 L CA -1.329 53.327 54.840 -0.307 0.000 0.846 11 L CB -0.021 41.437 42.059 -1.002 0.000 1.111 11 L HN 0.245 nan 8.230 nan 0.000 0.475 12 P HA 0.081 nan 4.420 nan 0.000 0.266 12 P C -1.050 176.333 177.300 0.138 0.000 1.195 12 P CA 0.107 63.248 63.100 0.068 0.000 0.768 12 P CB 0.514 32.264 31.700 0.084 0.000 0.838 13 K N 2.143 122.578 120.400 0.058 0.000 2.185 13 K HA 0.582 4.938 4.320 0.060 0.000 0.240 13 K C -0.228 176.337 176.600 -0.058 0.000 0.983 13 K CA -0.882 55.424 56.287 0.031 0.000 0.873 13 K CB 1.459 33.951 32.500 -0.012 0.000 1.118 13 K HN 0.361 nan 8.250 nan 0.000 0.441 14 I N 1.252 121.763 120.570 -0.099 0.000 2.339 14 I HA 0.244 4.450 4.170 0.060 0.000 0.290 14 I C 0.343 176.305 176.117 -0.259 0.000 0.994 14 I CA -0.538 60.679 61.300 -0.138 0.000 1.191 14 I CB 1.737 39.682 38.000 -0.092 0.000 1.343 14 I HN 0.628 nan 8.210 nan 0.000 0.458 15 G N 7.328 115.862 108.800 -0.443 0.000 2.332 15 G HA2 0.588 4.584 3.960 0.060 0.000 0.310 15 G HA3 0.588 4.584 3.960 0.060 0.000 0.310 15 G C -0.503 174.237 174.900 -0.267 0.000 1.123 15 G CA -0.371 44.178 45.100 -0.919 0.000 0.873 15 G HN 0.348 nan 8.290 nan 0.000 0.460 16 I N 1.851 122.419 120.570 -0.004 0.000 2.339 16 I HA 0.366 4.573 4.170 0.060 0.000 0.290 16 I C 0.148 176.469 176.117 0.340 0.000 0.994 16 I CA -0.860 60.546 61.300 0.178 0.000 1.191 16 I CB 1.579 39.650 38.000 0.119 0.000 1.343 16 I HN 0.437 nan 8.210 nan 0.000 0.458 17 R N 6.979 127.650 120.500 0.285 0.000 2.247 17 R HA 0.400 4.776 4.340 0.060 0.000 0.329 17 R C -2.516 173.839 176.300 0.092 0.000 1.014 17 R CA -1.569 54.651 56.100 0.201 0.000 0.907 17 R CB 0.945 31.362 30.300 0.195 0.000 1.146 17 R HN 0.297 nan 8.270 nan 0.000 0.499 18 P HA 0.057 nan 4.420 nan 0.000 0.283 18 P C -0.372 176.869 177.300 -0.099 0.000 1.412 18 P CA -0.354 62.729 63.100 -0.028 0.000 0.912 18 P CB 1.075 32.760 31.700 -0.026 0.000 1.132 19 T N 1.993 116.452 114.554 -0.159 0.000 2.922 19 T HA 0.723 5.110 4.350 0.060 0.000 0.285 19 T C -0.040 174.445 174.700 -0.357 0.000 1.005 19 T CA -0.695 61.234 62.100 -0.285 0.000 1.061 19 T CB 1.108 69.726 68.868 -0.416 0.000 1.007 19 T HN 0.265 nan 8.240 nan 0.000 0.502 20 I N -0.011 120.323 120.570 -0.393 0.000 3.195 20 I HA 0.352 4.559 4.170 0.060 0.000 0.313 20 I C -1.341 174.496 176.117 -0.466 0.000 1.237 20 I CA -1.056 60.027 61.300 -0.363 0.000 0.963 20 I CB 2.400 40.256 38.000 -0.239 0.000 1.278 20 I HN 0.700 nan 8.210 nan 0.000 0.460 21 D N 2.719 122.892 120.400 -0.379 0.000 2.383 21 D HA 0.162 4.838 4.640 0.060 0.000 0.252 21 D C 0.893 176.981 176.300 -0.352 0.000 1.166 21 D CA 0.423 54.164 54.000 -0.432 0.000 0.879 21 D CB 1.899 42.626 40.800 -0.123 0.000 1.164 21 D HN 0.730 nan 8.370 nan 0.000 0.462 22 G N 4.142 112.640 108.800 -0.504 0.000 2.509 22 G HA2 -0.162 3.834 3.960 0.060 0.000 0.218 22 G HA3 -0.162 3.834 3.960 0.060 0.000 0.218 22 G C 0.961 175.871 174.900 0.017 0.000 1.124 22 G CA -0.061 44.940 45.100 -0.165 0.000 0.776 22 G HN 0.440 nan 8.290 nan 0.000 0.547 23 R N 0.797 121.350 120.500 0.089 0.000 2.484 23 R HA 0.257 4.634 4.340 0.060 0.000 0.293 23 R C 0.904 177.228 176.300 0.041 0.000 1.023 23 R CA 0.146 56.309 56.100 0.105 0.000 1.037 23 R CB 0.559 30.946 30.300 0.145 0.000 0.951 23 R HN 0.284 nan 8.270 nan 0.000 0.418 24 R N 1.893 122.413 120.500 0.034 0.000 2.417 24 R HA 0.241 4.617 4.340 0.060 0.000 0.189 24 R C 0.085 176.395 176.300 0.017 0.000 1.249 24 R CA -0.825 55.283 56.100 0.014 0.000 1.171 24 R CB 0.209 30.514 30.300 0.009 0.000 2.071 24 R HN 0.396 nan 8.270 nan 0.000 0.537 25 K N -0.169 120.237 120.400 0.011 0.000 3.088 25 K HA -0.228 4.129 4.320 0.060 0.000 0.273 25 K C 0.551 177.156 176.600 0.008 0.000 1.111 25 K CA 1.047 57.340 56.287 0.010 0.000 0.803 25 K CB -1.686 30.823 32.500 0.015 0.000 1.226 25 K HN 1.073 nan 8.250 nan 0.000 0.485 26 G N -1.896 106.906 108.800 0.004 0.000 2.491 26 G HA2 -0.331 3.665 3.960 0.060 0.000 0.203 26 G HA3 -0.331 3.665 3.960 0.060 0.000 0.203 26 G C 0.841 175.740 174.900 -0.002 0.000 1.052 26 G CA 0.103 45.204 45.100 0.001 0.000 0.675 26 G HN 0.091 nan 8.290 nan 0.000 0.504 27 V N 2.101 122.018 119.914 0.006 0.000 2.223 27 V HA -0.095 4.061 4.120 0.060 0.000 0.244 27 V C 2.713 178.796 176.094 -0.018 0.000 1.045 27 V CA 2.936 65.238 62.300 0.004 0.000 1.000 27 V CB -0.643 31.196 31.823 0.026 0.000 0.635 27 V HN 0.517 nan 8.190 nan 0.000 0.445 28 R N 0.111 120.596 120.500 -0.025 0.000 2.091 28 R HA -0.238 4.138 4.340 0.060 0.000 0.238 28 R C 2.231 178.503 176.300 -0.047 0.000 1.136 28 R CA 2.138 58.208 56.100 -0.050 0.000 0.959 28 R CB -0.276 29.992 30.300 -0.054 0.000 0.856 28 R HN 0.581 nan 8.270 nan 0.000 0.437 29 E N 0.283 120.463 120.200 -0.032 0.000 2.130 29 E HA -0.192 4.194 4.350 0.060 0.000 0.196 29 E C 1.888 178.468 176.600 -0.034 0.000 0.998 29 E CA 1.969 58.351 56.400 -0.030 0.000 0.806 29 E CB -0.106 29.582 29.700 -0.020 0.000 0.738 29 E HN 0.505 nan 8.360 nan 0.000 0.459 30 S N -0.648 115.032 115.700 -0.032 0.000 2.562 30 S HA 0.060 4.566 4.470 0.060 0.000 0.221 30 S C 1.515 176.085 174.600 -0.051 0.000 0.975 30 S CA 0.319 58.498 58.200 -0.035 0.000 0.918 30 S CB 0.070 63.255 63.200 -0.025 0.000 0.772 30 S HN 0.177 nan 8.310 nan 0.000 0.531 31 L N -0.034 121.151 121.223 -0.062 0.000 2.781 31 L HA 0.358 4.734 4.340 0.060 0.000 0.245 31 L C 2.311 179.123 176.870 -0.097 0.000 1.118 31 L CA 0.074 54.861 54.840 -0.087 0.000 0.918 31 L CB -0.059 41.943 42.059 -0.095 0.000 1.246 31 L HN 0.201 nan 8.230 nan 0.000 0.526 32 E N 0.861 121.013 120.200 -0.080 0.000 2.058 32 E HA -0.304 4.082 4.350 0.060 0.000 0.194 32 E C 1.797 178.353 176.600 -0.073 0.000 0.997 32 E CA 1.691 58.045 56.400 -0.077 0.000 0.801 32 E CB 0.087 29.751 29.700 -0.060 0.000 0.746 32 E HN 0.428 nan 8.360 nan 0.000 0.450 33 E N 0.138 120.299 120.200 -0.065 0.000 2.051 33 E HA -0.166 4.220 4.350 0.060 0.000 0.192 33 E C 1.969 178.523 176.600 -0.077 0.000 0.991 33 E CA 1.554 57.919 56.400 -0.059 0.000 0.799 33 E CB 0.095 29.766 29.700 -0.049 0.000 0.748 33 E HN 0.117 nan 8.360 nan 0.000 0.449 34 T N 0.181 114.673 114.554 -0.103 0.000 2.788 34 T HA -0.126 4.260 4.350 0.060 0.000 0.268 34 T C 1.842 176.441 174.700 -0.168 0.000 1.044 34 T CA 1.745 63.756 62.100 -0.149 0.000 1.139 34 T CB -0.393 68.360 68.868 -0.191 0.000 0.867 34 T HN 0.242 nan 8.240 nan 0.000 0.454 35 T N 2.198 116.661 114.554 -0.152 0.000 2.737 35 T HA 0.015 4.402 4.350 0.060 0.000 0.265 35 T C 2.024 176.665 174.700 -0.097 0.000 1.038 35 T CA 0.838 62.849 62.100 -0.149 0.000 1.144 35 T CB -0.217 68.564 68.868 -0.145 0.000 0.866 35 T HN 0.149 nan 8.240 nan 0.000 0.434 36 M N 1.631 121.188 119.600 -0.070 0.000 2.213 36 M HA -0.017 4.500 4.480 0.060 0.000 0.263 36 M C 1.932 178.219 176.300 -0.021 0.000 1.062 36 M CA 1.159 56.438 55.300 -0.035 0.000 1.105 36 M CB -1.382 31.201 32.600 -0.029 0.000 1.385 36 M HN 0.358 nan 8.290 nan 0.000 0.417 37 N N -0.372 118.305 118.700 -0.038 0.000 2.166 37 N HA -0.127 4.650 4.740 0.060 0.000 0.186 37 N C 1.759 177.275 175.510 0.010 0.000 1.019 37 N CA 1.044 54.083 53.050 -0.019 0.000 0.856 37 N CB -0.018 38.445 38.487 -0.040 0.000 0.993 37 N HN 0.324 nan 8.380 nan 0.000 0.426 38 M N 0.588 120.176 119.600 -0.020 0.000 2.117 38 M HA -0.114 4.402 4.480 0.060 0.000 0.262 38 M C 2.422 178.801 176.300 0.132 0.000 1.065 38 M CA 1.162 56.488 55.300 0.043 0.000 1.114 38 M CB -0.213 32.313 32.600 -0.123 0.000 1.361 38 M HN 0.225 nan 8.290 nan 0.000 0.408 39 A N 0.594 123.458 122.820 0.072 0.000 1.908 39 A HA -0.200 4.157 4.320 0.060 0.000 0.218 39 A C 2.067 179.702 177.584 0.084 0.000 1.181 39 A CA 1.839 53.931 52.037 0.093 0.000 0.627 39 A CB -0.548 18.490 19.000 0.063 0.000 0.818 39 A HN 0.438 nan 8.150 nan 0.000 0.445 40 K N -0.379 120.056 120.400 0.059 0.000 2.097 40 K HA -0.025 4.331 4.320 0.060 0.000 0.206 40 K C 2.293 178.925 176.600 0.053 0.000 1.049 40 K CA 1.070 57.383 56.287 0.044 0.000 0.933 40 K CB -0.311 32.206 32.500 0.028 0.000 0.717 40 K HN 0.443 nan 8.250 nan 0.000 0.442 41 A N 0.981 123.851 122.820 0.084 0.000 1.898 41 A HA -0.109 4.247 4.320 0.060 0.000 0.216 41 A C 2.354 179.988 177.584 0.083 0.000 1.181 41 A CA 1.301 53.395 52.037 0.094 0.000 0.620 41 A CB -0.566 18.526 19.000 0.153 0.000 0.819 41 A HN 0.066 nan 8.150 nan 0.000 0.442 42 V N -0.190 119.801 119.914 0.128 0.000 2.358 42 V HA -0.213 3.943 4.120 0.060 0.000 0.246 42 V C 3.046 179.154 176.094 0.023 0.000 1.047 42 V CA 1.795 64.146 62.300 0.085 0.000 1.035 42 V CB -1.175 30.749 31.823 0.167 0.000 0.658 42 V HN 0.610 nan 8.190 nan 0.000 0.452 43 A N -0.028 122.808 122.820 0.026 0.000 1.883 43 A HA -0.293 4.063 4.320 0.060 0.000 0.217 43 A C 2.335 179.893 177.584 -0.044 0.000 1.186 43 A CA 2.341 54.369 52.037 -0.015 0.000 0.624 43 A CB -0.516 18.482 19.000 -0.004 0.000 0.822 43 A HN 0.530 nan 8.150 nan 0.000 0.444 44 K N -0.734 119.651 120.400 -0.025 0.000 2.026 44 K HA -0.158 4.198 4.320 0.060 0.000 0.208 44 K C 1.940 178.504 176.600 -0.060 0.000 1.048 44 K CA 1.606 57.870 56.287 -0.038 0.000 0.929 44 K CB -0.328 32.164 32.500 -0.013 0.000 0.713 44 K HN 0.339 nan 8.250 nan 0.000 0.439 45 L N 1.447 122.638 121.223 -0.052 0.000 2.012 45 L HA -0.165 4.211 4.340 0.060 0.000 0.210 45 L C 1.957 178.759 176.870 -0.113 0.000 1.073 45 L CA 1.611 56.407 54.840 -0.073 0.000 0.748 45 L CB -0.307 41.705 42.059 -0.078 0.000 0.891 45 L HN 0.236 nan 8.230 nan 0.000 0.431 46 L N -0.865 120.283 121.223 -0.125 0.000 2.093 46 L HA -0.171 4.205 4.340 0.060 0.000 0.208 46 L C 2.449 179.143 176.870 -0.294 0.000 1.085 46 L CA 1.348 56.078 54.840 -0.183 0.000 0.755 46 L CB -0.683 41.285 42.059 -0.151 0.000 0.904 46 L HN 0.343 nan 8.230 nan 0.000 0.435 47 E N 0.225 120.270 120.200 -0.258 0.000 2.204 47 E HA -0.195 4.191 4.350 0.060 0.000 0.194 47 E C 1.644 178.001 176.600 -0.406 0.000 0.989 47 E CA 0.944 57.143 56.400 -0.334 0.000 0.824 47 E CB 0.042 29.623 29.700 -0.198 0.000 0.756 47 E HN 0.573 nan 8.360 nan 0.000 0.477 48 E N -0.095 119.954 120.200 -0.252 0.000 2.474 48 E HA 0.082 4.468 4.350 0.060 0.000 0.194 48 E C 1.068 177.633 176.600 -0.059 0.000 1.041 48 E CA 0.072 56.402 56.400 -0.117 0.000 0.874 48 E CB 0.354 30.035 29.700 -0.032 0.000 0.914 48 E HN 0.173 nan 8.360 nan 0.000 0.498 49 N N 0.057 118.632 118.700 -0.208 0.000 2.168 49 N HA 0.081 4.857 4.740 0.060 0.000 0.216 49 N C -0.581 174.863 175.510 -0.110 0.000 1.259 49 N CA 0.256 53.281 53.050 -0.042 0.000 0.902 49 N CB 2.099 40.558 38.487 -0.046 0.000 1.079 49 N HN -0.122 nan 8.380 nan 0.000 0.507 50 V N 2.216 121.845 119.914 -0.474 0.000 2.487 50 V HA 0.508 4.664 4.120 0.060 0.000 0.298 50 V C -1.078 174.566 176.094 -0.751 0.000 1.028 50 V CA -0.548 61.520 62.300 -0.387 0.000 0.860 50 V CB 1.164 32.795 31.823 -0.319 0.000 0.991 50 V HN -0.078 nan 8.190 nan 0.000 0.427 51 F N 2.595 122.423 119.950 -0.202 0.000 2.563 51 F HA 0.626 5.189 4.527 0.060 0.000 0.316 51 F C 0.094 175.779 175.800 -0.191 0.000 1.076 51 F CA -1.064 56.784 58.000 -0.252 0.000 0.921 51 F CB 1.270 40.174 39.000 -0.161 0.000 1.209 51 F HN 0.348 nan 8.300 nan 0.000 0.462 52 Y N 0.332 120.677 120.300 0.075 0.000 2.279 52 Y HA -0.051 4.535 4.550 0.060 0.000 0.350 52 Y C 1.573 177.526 175.900 0.089 0.000 1.288 52 Y CA -0.407 57.718 58.100 0.041 0.000 1.547 52 Y CB 0.274 38.693 38.460 -0.068 0.000 1.381 52 Y HN 0.705 nan 8.280 nan 0.000 0.630 53 Y N 0.148 120.631 120.300 0.305 0.000 2.483 53 Y HA -0.174 4.413 4.550 0.062 0.000 0.291 53 Y C 1.317 177.466 175.900 0.414 0.000 1.143 53 Y CA 0.882 59.154 58.100 0.286 0.000 1.289 53 Y CB -0.551 38.082 38.460 0.289 0.000 0.983 53 Y HN 0.527 nan 8.280 nan 0.000 0.556 54 N N 0.234 118.850 118.700 -0.141 0.000 2.270 54 N HA 0.174 4.951 4.740 0.060 0.000 0.198 54 N C 1.423 176.776 175.510 -0.263 0.000 1.117 54 N CA 0.537 53.572 53.050 -0.025 0.000 0.845 54 N CB 0.217 38.550 38.487 -0.256 0.000 0.980 54 N HN 0.579 nan 8.380 nan 0.000 0.486 55 G N -0.302 108.187 108.800 -0.520 0.000 2.199 55 G HA2 -0.299 3.697 3.960 0.060 0.000 0.254 55 G HA3 -0.299 3.697 3.960 0.060 0.000 0.254 55 G C -0.224 174.457 174.900 -0.366 0.000 0.982 55 G CA 0.035 44.424 45.100 -1.186 0.000 0.632 55 G HN 0.489 nan 8.290 nan 0.000 0.529 56 Q N 1.860 121.604 119.800 -0.093 0.000 2.332 56 Q HA 0.340 4.716 4.340 0.060 0.000 0.263 56 Q C -2.030 174.022 176.000 0.086 0.000 0.979 56 Q CA -1.340 54.500 55.803 0.061 0.000 0.885 56 Q CB 1.204 30.022 28.738 0.133 0.000 1.218 56 Q HN 0.319 nan 8.270 nan 0.000 0.405 57 P HA -0.068 nan 4.420 nan 0.000 0.271 57 P C -0.177 176.792 177.300 -0.552 0.000 1.218 57 P CA -0.018 62.818 63.100 -0.441 0.000 0.780 57 P CB 0.734 32.217 31.700 -0.361 0.000 0.901 58 V N 2.898 122.297 119.914 -0.858 0.000 2.901 58 V HA -0.050 4.106 4.120 0.060 0.000 0.307 58 V C 0.486 176.354 176.094 -0.377 0.000 1.084 58 V CA 0.439 62.160 62.300 -0.964 0.000 1.184 58 V CB -0.208 31.186 31.823 -0.714 0.000 0.941 58 V HN 0.519 nan 8.190 nan 0.000 0.493 59 E N 4.726 124.867 120.200 -0.099 0.000 2.175 59 E HA 0.428 4.815 4.350 0.060 0.000 0.278 59 E C -0.971 175.604 176.600 -0.041 0.000 0.969 59 E CA -0.587 55.806 56.400 -0.012 0.000 0.796 59 E CB 1.505 31.260 29.700 0.091 0.000 1.104 59 E HN 0.736 nan 8.360 nan 0.000 0.395 60 C N 2.286 121.549 119.300 -0.062 0.000 2.454 60 C HA 0.624 5.120 4.460 0.060 0.000 0.336 60 C C -0.181 174.773 174.990 -0.060 0.000 1.189 60 C CA -0.707 58.266 59.018 -0.076 0.000 1.877 60 C CB 0.940 28.639 27.740 -0.068 0.000 2.348 60 C HN 0.458 nan 8.230 nan 0.000 0.508 61 V N 3.251 123.101 119.914 -0.107 0.000 2.531 61 V HA 0.496 4.652 4.120 0.060 0.000 0.301 61 V C -0.331 175.773 176.094 0.017 0.000 1.034 61 V CA -0.196 62.071 62.300 -0.055 0.000 0.865 61 V CB 1.403 33.157 31.823 -0.114 0.000 0.995 61 V HN 0.699 nan 8.190 nan 0.000 0.424 62 I N 3.357 124.003 120.570 0.126 0.000 2.460 62 I HA 0.649 4.855 4.170 0.060 0.000 0.298 62 I C 0.856 177.130 176.117 0.261 0.000 0.989 62 I CA -0.703 60.712 61.300 0.192 0.000 1.173 62 I CB 1.848 39.911 38.000 0.104 0.000 1.338 62 I HN 0.714 nan 8.210 nan 0.000 0.456 63 A N 4.116 127.104 122.820 0.279 0.000 2.555 63 A HA -0.007 4.349 4.320 0.060 0.000 0.233 63 A C 0.905 178.520 177.584 0.051 0.000 1.060 63 A CA -0.015 52.081 52.037 0.099 0.000 0.759 63 A CB 0.032 19.013 19.000 -0.033 0.000 0.995 63 A HN 0.824 nan 8.150 nan 0.000 0.506 64 D N -0.220 120.189 120.400 0.014 0.000 2.264 64 D HA -0.028 4.648 4.640 0.060 0.000 0.208 64 D C 1.074 177.368 176.300 -0.010 0.000 0.966 64 D CA 2.021 56.026 54.000 0.008 0.000 0.864 64 D CB -0.047 40.753 40.800 -0.001 0.000 0.933 64 D HN 0.811 nan 8.370 nan 0.000 0.499 65 T N -3.059 111.479 114.554 -0.028 0.000 2.841 65 T HA 0.419 4.806 4.350 0.060 0.000 0.296 65 T C -0.058 174.612 174.700 -0.051 0.000 1.166 65 T CA -0.930 61.148 62.100 -0.038 0.000 1.007 65 T CB 1.522 70.362 68.868 -0.046 0.000 1.253 65 T HN -0.077 nan 8.240 nan 0.000 0.511 66 C N 0.899 120.161 119.300 -0.063 0.000 2.656 66 C HA 0.499 4.996 4.460 0.060 0.000 0.391 66 C C 0.593 175.520 174.990 -0.105 0.000 1.300 66 C CA -0.554 58.412 59.018 -0.087 0.000 2.302 66 C CB -0.991 26.688 27.740 -0.103 0.000 2.655 66 C HN 0.709 nan 8.230 nan 0.000 0.656 67 I N 2.430 122.921 120.570 -0.131 0.000 2.337 67 I HA 0.322 4.528 4.170 0.060 0.000 0.285 67 I C 1.111 177.107 176.117 -0.202 0.000 1.041 67 I CA 0.442 61.656 61.300 -0.142 0.000 1.199 67 I CB 0.830 38.755 38.000 -0.124 0.000 1.370 67 I HN 0.931 nan 8.210 nan 0.000 0.470 68 G N 3.914 112.601 108.800 -0.188 0.000 3.192 68 G HA2 0.549 4.545 3.960 0.060 0.000 0.239 68 G HA3 0.549 4.545 3.960 0.060 0.000 0.239 68 G C 0.361 175.144 174.900 -0.195 0.000 1.084 68 G CA 0.168 45.109 45.100 -0.265 0.000 0.784 68 G HN 0.723 nan 8.290 nan 0.000 0.540 69 G N -1.290 107.449 108.800 -0.103 0.000 2.606 69 G HA2 0.364 4.360 3.960 0.060 0.000 0.300 69 G HA3 0.364 4.360 3.960 0.060 0.000 0.300 69 G C 0.226 175.109 174.900 -0.029 0.000 1.360 69 G CA 0.371 45.457 45.100 -0.022 0.000 0.783 69 G HN 0.236 nan 8.290 nan 0.000 0.484 70 V N 0.045 119.955 119.914 -0.007 0.000 2.427 70 V HA -0.058 4.098 4.120 0.060 0.000 0.248 70 V C 2.810 178.888 176.094 -0.027 0.000 1.051 70 V CA 3.071 65.361 62.300 -0.017 0.000 1.048 70 V CB -0.302 31.517 31.823 -0.006 0.000 0.666 70 V HN 0.714 nan 8.190 nan 0.000 0.456 71 K N 0.806 121.192 120.400 -0.024 0.000 2.026 71 K HA -0.203 4.153 4.320 0.060 0.000 0.208 71 K C 1.958 178.530 176.600 -0.045 0.000 1.048 71 K CA 2.362 58.632 56.287 -0.029 0.000 0.929 71 K CB -0.451 32.036 32.500 -0.022 0.000 0.713 71 K HN 0.644 nan 8.250 nan 0.000 0.439 72 E N -0.571 119.596 120.200 -0.055 0.000 2.152 72 E HA -0.077 4.309 4.350 0.060 0.000 0.192 72 E C 1.874 178.415 176.600 -0.097 0.000 0.983 72 E CA 0.834 57.188 56.400 -0.075 0.000 0.818 72 E CB -0.112 29.541 29.700 -0.080 0.000 0.758 72 E HN 0.445 nan 8.360 nan 0.000 0.467 73 A N 1.452 124.222 122.820 -0.083 0.000 1.898 73 A HA -0.067 4.289 4.320 0.060 0.000 0.216 73 A C 2.381 179.906 177.584 -0.098 0.000 1.181 73 A CA 1.516 53.500 52.037 -0.089 0.000 0.620 73 A CB -0.553 18.415 19.000 -0.054 0.000 0.819 73 A HN 0.287 nan 8.150 nan 0.000 0.442 74 A N -0.420 122.357 122.820 -0.071 0.000 1.930 74 A HA -0.122 4.235 4.320 0.060 0.000 0.217 74 A C 1.937 179.472 177.584 -0.083 0.000 1.175 74 A CA 1.571 53.572 52.037 -0.061 0.000 0.627 74 A CB -0.382 18.596 19.000 -0.037 0.000 0.815 74 A HN 0.462 nan 8.150 nan 0.000 0.443 75 E N 0.028 120.173 120.200 -0.092 0.000 2.077 75 E HA -0.134 4.252 4.350 0.060 0.000 0.193 75 E C 2.351 178.847 176.600 -0.174 0.000 0.989 75 E CA 1.201 57.541 56.400 -0.099 0.000 0.800 75 E CB -0.523 29.128 29.700 -0.082 0.000 0.746 75 E HN 0.580 nan 8.360 nan 0.000 0.452 76 A N 1.594 124.253 122.820 -0.268 0.000 1.902 76 A HA -0.073 4.283 4.320 0.060 0.000 0.217 76 A C 2.451 179.641 177.584 -0.656 0.000 1.181 76 A CA 1.993 53.689 52.037 -0.568 0.000 0.623 76 A CB -0.598 18.041 19.000 -0.602 0.000 0.818 76 A HN 0.266 nan 8.150 nan 0.000 0.443 77 A N -0.139 122.483 122.820 -0.330 0.000 1.908 77 A HA -0.191 4.165 4.320 0.060 0.000 0.218 77 A C 1.985 179.542 177.584 -0.045 0.000 1.181 77 A CA 2.286 54.239 52.037 -0.139 0.000 0.627 77 A CB -0.508 18.464 19.000 -0.047 0.000 0.818 77 A HN 0.577 nan 8.150 nan 0.000 0.445 78 E N 0.316 120.481 120.200 -0.058 0.000 2.051 78 E HA -0.202 4.184 4.350 0.060 0.000 0.192 78 E C 2.006 178.624 176.600 0.030 0.000 0.991 78 E CA 1.952 58.350 56.400 -0.004 0.000 0.799 78 E CB -0.278 29.413 29.700 -0.015 0.000 0.748 78 E HN 0.600 nan 8.360 nan 0.000 0.449 79 K N -0.586 119.813 120.400 -0.001 0.000 2.057 79 K HA -0.122 4.235 4.320 0.060 0.000 0.207 79 K C 2.191 178.952 176.600 0.268 0.000 1.049 79 K CA 1.518 57.859 56.287 0.091 0.000 0.931 79 K CB -0.398 32.139 32.500 0.062 0.000 0.714 79 K HN 0.249 nan 8.250 nan 0.000 0.440 80 F N 0.615 120.586 119.950 0.035 0.000 2.171 80 F HA -0.185 4.378 4.527 0.060 0.000 0.300 80 F C 2.532 178.359 175.800 0.044 0.000 1.090 80 F CA 0.223 58.249 58.000 0.043 0.000 1.293 80 F CB -0.160 38.871 39.000 0.051 0.000 1.013 80 F HN 0.222 nan 8.300 nan 0.000 0.486 81 A N 0.348 123.312 122.820 0.241 0.000 1.933 81 A HA -0.155 4.201 4.320 0.060 0.000 0.218 81 A C 2.148 179.800 177.584 0.113 0.000 1.175 81 A CA 1.122 53.249 52.037 0.150 0.000 0.628 81 A CB -0.378 18.690 19.000 0.113 0.000 0.814 81 A HN 0.142 nan 8.150 nan 0.000 0.444 82 R N 0.062 120.627 120.500 0.109 0.000 2.119 82 R HA 0.016 4.392 4.340 0.060 0.000 0.222 82 R C 1.259 177.605 176.300 0.078 0.000 1.088 82 R CA 0.892 57.041 56.100 0.080 0.000 0.984 82 R CB -0.545 29.796 30.300 0.069 0.000 0.884 82 R HN 0.536 nan 8.270 nan 0.000 0.447 83 E N -0.012 120.249 120.200 0.102 0.000 2.502 83 E HA 0.057 4.443 4.350 0.060 0.000 0.194 83 E C 0.443 177.072 176.600 0.049 0.000 1.062 83 E CA 0.529 56.974 56.400 0.076 0.000 0.867 83 E CB 0.079 29.835 29.700 0.093 0.000 0.888 83 E HN 0.455 nan 8.360 nan 0.000 0.510 84 G N 1.441 110.275 108.800 0.057 0.000 2.256 84 G HA2 -0.259 3.738 3.960 0.060 0.000 0.272 84 G HA3 -0.259 3.738 3.960 0.060 0.000 0.272 84 G C 0.211 175.123 174.900 0.021 0.000 1.076 84 G CA 0.259 45.383 45.100 0.040 0.000 0.882 84 G HN 0.143 nan 8.290 nan 0.000 0.497 85 V N -0.148 119.776 119.914 0.016 0.000 2.530 85 V HA 0.602 4.759 4.120 0.060 0.000 0.282 85 V C 1.474 177.571 176.094 0.005 0.000 1.048 85 V CA 1.101 63.369 62.300 -0.053 0.000 0.997 85 V CB 1.566 33.269 31.823 -0.201 0.000 0.987 85 V HN 0.774 nan 8.190 nan 0.000 0.477 86 G N 3.645 112.442 108.800 -0.005 0.000 3.274 86 G HA2 0.425 4.421 3.960 0.060 0.000 0.250 86 G HA3 0.425 4.421 3.960 0.060 0.000 0.250 86 G C -0.227 174.680 174.900 0.013 0.000 1.024 86 G CA 0.123 45.237 45.100 0.023 0.000 0.840 86 G HN 0.515 nan 8.290 nan 0.000 0.522 87 V N 0.704 120.614 119.914 -0.006 0.000 2.891 87 V HA 0.660 4.816 4.120 0.060 0.000 0.304 87 V C -0.764 175.366 176.094 0.061 0.000 1.171 87 V CA -0.841 61.471 62.300 0.020 0.000 0.943 87 V CB 1.933 33.709 31.823 -0.078 0.000 1.037 87 V HN 0.303 nan 8.190 nan 0.000 0.427 88 S N 4.989 120.801 115.700 0.187 0.000 2.526 88 S HA 0.881 5.388 4.470 0.060 0.000 0.293 88 S C -1.161 173.570 174.600 0.218 0.000 1.092 88 S CA -0.610 57.699 58.200 0.180 0.000 0.980 88 S CB 1.757 65.100 63.200 0.239 0.000 1.048 88 S HN 0.585 nan 8.310 nan 0.000 0.483 89 I N 2.600 123.277 120.570 0.179 0.000 2.478 89 I HA 0.313 4.519 4.170 0.060 0.000 0.287 89 I C -0.418 175.801 176.117 0.169 0.000 1.042 89 I CA -0.488 60.894 61.300 0.135 0.000 1.067 89 I CB 2.521 40.614 38.000 0.154 0.000 1.233 89 I HN 0.611 nan 8.210 nan 0.000 0.431 90 T N 5.829 120.479 114.554 0.160 0.000 2.837 90 T HA 0.565 4.951 4.350 0.060 0.000 0.285 90 T C -0.296 174.521 174.700 0.195 0.000 0.984 90 T CA -0.494 61.719 62.100 0.187 0.000 1.049 90 T CB 1.620 70.627 68.868 0.231 0.000 0.947 90 T HN 0.437 nan 8.240 nan 0.000 0.472 91 V N 0.464 120.458 119.914 0.134 0.000 2.789 91 V HA 0.983 5.140 4.120 0.060 0.000 0.311 91 V C -0.509 175.540 176.094 -0.074 0.000 1.073 91 V CA -0.536 61.803 62.300 0.065 0.000 0.921 91 V CB 1.940 33.828 31.823 0.108 0.000 1.009 91 V HN 0.885 nan 8.190 nan 0.000 0.426 92 T N 4.169 118.619 114.554 -0.174 0.000 2.957 92 T HA 0.669 5.056 4.350 0.060 0.000 0.336 92 T C -2.887 171.685 174.700 -0.214 0.000 1.462 92 T CA -0.386 61.586 62.100 -0.213 0.000 1.073 92 T CB 2.684 71.391 68.868 -0.268 0.000 1.319 92 T HN 0.698 nan 8.240 nan 0.000 0.485 93 P HA 0.327 nan 4.420 nan 0.000 0.282 93 P C 0.195 177.469 177.300 -0.044 0.000 1.373 93 P CA 0.020 63.016 63.100 -0.174 0.000 1.001 93 P CB -0.341 31.112 31.700 -0.412 0.000 1.489 94 C N -3.744 115.520 119.300 -0.059 0.000 3.336 94 C HA 0.627 5.123 4.460 0.060 0.000 0.352 94 C C -0.359 174.662 174.990 0.053 0.000 1.567 94 C CA -1.297 57.730 59.018 0.015 0.000 1.328 94 C CB 0.819 28.537 27.740 -0.037 0.000 1.922 94 C HN 0.293 nan 8.230 nan 0.000 0.439 95 W N 1.093 122.363 121.300 -0.049 0.000 2.218 95 W HA 0.560 5.256 4.660 0.061 0.000 0.326 95 W C -1.008 175.406 176.519 -0.175 0.000 1.276 95 W CA 0.094 57.437 57.345 -0.005 0.000 1.210 95 W CB 1.177 30.674 29.460 0.063 0.000 1.143 95 W HN 0.911 nan 8.180 nan 0.000 0.563 96 C N 4.739 123.324 119.300 -1.191 0.000 3.080 96 C HA 0.324 4.821 4.460 0.060 0.000 0.307 96 C C -0.663 173.647 174.990 -1.133 0.000 1.311 96 C CA -0.725 57.550 59.018 -1.238 0.000 1.533 96 C CB 1.240 28.153 27.740 -1.378 0.000 1.970 96 C HN 0.521 nan 8.230 nan 0.000 0.467 97 Y N 2.144 122.102 120.300 -0.571 0.000 2.667 97 Y HA 0.360 4.946 4.550 0.060 0.000 0.340 97 Y C 1.508 177.309 175.900 -0.165 0.000 1.303 97 Y CA 0.063 57.967 58.100 -0.326 0.000 1.769 97 Y CB -1.021 37.360 38.460 -0.131 0.000 1.804 97 Y HN 1.056 nan 8.280 nan 0.000 0.451 98 G N 1.973 110.762 108.800 -0.019 0.000 3.652 98 G HA2 -0.516 3.481 3.960 0.060 0.000 0.270 98 G HA3 -0.516 3.481 3.960 0.060 0.000 0.270 98 G C 1.763 176.634 174.900 -0.048 0.000 0.886 98 G CA 2.640 47.723 45.100 -0.029 0.000 0.746 98 G HN 0.584 nan 8.290 nan 0.000 1.316 99 T N -1.302 113.213 114.554 -0.065 0.000 2.849 99 T HA -0.067 4.319 4.350 0.060 0.000 0.270 99 T C 1.985 176.659 174.700 -0.044 0.000 1.066 99 T CA 2.131 64.180 62.100 -0.085 0.000 1.130 99 T CB -0.367 68.463 68.868 -0.063 0.000 0.864 99 T HN 0.690 nan 8.240 nan 0.000 0.481 100 E N 1.066 121.268 120.200 0.005 0.000 2.274 100 E HA -0.046 4.340 4.350 0.060 0.000 0.194 100 E C 2.120 178.716 176.600 -0.007 0.000 0.996 100 E CA 1.452 57.863 56.400 0.019 0.000 0.840 100 E CB -0.112 29.640 29.700 0.086 0.000 0.772 100 E HN 0.865 nan 8.360 nan 0.000 0.491 101 T N -2.446 112.101 114.554 -0.013 0.000 3.044 101 T HA 0.256 4.642 4.350 0.060 0.000 0.260 101 T C 0.713 175.427 174.700 0.024 0.000 1.019 101 T CA -0.355 61.732 62.100 -0.021 0.000 0.921 101 T CB 0.071 68.895 68.868 -0.074 0.000 1.053 101 T HN -0.134 nan 8.240 nan 0.000 0.533 102 M N 2.640 122.230 119.600 -0.017 0.000 2.250 102 M HA 0.203 4.719 4.480 0.060 0.000 0.325 102 M C 0.091 176.436 176.300 0.075 0.000 1.084 102 M CA -0.042 55.236 55.300 -0.037 0.000 1.161 102 M CB 0.301 32.731 32.600 -0.282 0.000 1.481 102 M HN 0.061 nan 8.290 nan 0.000 0.449 103 D N 2.691 123.236 120.400 0.241 0.000 2.347 103 D HA 0.155 4.832 4.640 0.060 0.000 0.235 103 D C 0.088 176.522 176.300 0.223 0.000 1.149 103 D CA -0.152 53.980 54.000 0.219 0.000 0.850 103 D CB 0.829 41.787 40.800 0.263 0.000 1.061 103 D HN 0.441 nan 8.370 nan 0.000 0.487 104 M N 1.762 121.429 119.600 0.112 0.000 2.494 104 M HA 0.053 4.569 4.480 0.060 0.000 0.232 104 M C 0.210 176.536 176.300 0.043 0.000 1.137 104 M CA -0.102 55.244 55.300 0.076 0.000 1.012 104 M CB -0.574 32.042 32.600 0.027 0.000 1.567 104 M HN 0.296 nan 8.290 nan 0.000 0.486 105 D N 2.124 122.558 120.400 0.057 0.000 2.339 105 D HA 0.122 4.798 4.640 0.060 0.000 0.256 105 D C -1.844 174.405 176.300 -0.086 0.000 1.214 105 D CA -1.663 52.333 54.000 -0.006 0.000 0.877 105 D CB 1.696 42.539 40.800 0.070 0.000 1.111 105 D HN 0.036 nan 8.370 nan 0.000 0.478 106 P HA -0.011 nan 4.420 nan 0.000 0.225 106 P C -0.097 177.033 177.300 -0.283 0.000 1.156 106 P CA 0.891 63.805 63.100 -0.311 0.000 0.787 106 P CB 0.138 31.595 31.700 -0.405 0.000 0.802 107 H N -1.464 117.641 119.070 0.058 0.000 2.568 107 H HA 0.381 4.972 4.556 0.060 0.000 0.302 107 H C 0.388 175.749 175.328 0.055 0.000 1.065 107 H CA -0.342 55.733 56.048 0.046 0.000 1.140 107 H CB -0.216 29.568 29.762 0.037 0.000 1.474 107 H HN 0.138 nan 8.280 nan 0.000 0.545 108 I N 1.288 121.924 120.570 0.109 0.000 2.534 108 I HA 0.348 4.554 4.170 0.060 0.000 0.288 108 I C -2.878 173.312 176.117 0.121 0.000 1.077 108 I CA -2.907 58.462 61.300 0.115 0.000 1.051 108 I CB 2.408 40.485 38.000 0.129 0.000 1.234 108 I HN -0.106 nan 8.210 nan 0.000 0.425 109 P HA 0.146 nan 4.420 nan 0.000 0.268 109 P C -1.740 175.789 177.300 0.382 0.000 1.204 109 P CA 0.033 63.263 63.100 0.216 0.000 0.768 109 P CB 0.352 32.086 31.700 0.057 0.000 0.842 110 K N 1.356 121.988 120.400 0.386 0.000 2.469 110 K HA 0.909 5.266 4.320 0.060 0.000 0.254 110 K C -1.572 174.898 176.600 -0.216 0.000 0.939 110 K CA -1.164 55.223 56.287 0.166 0.000 0.812 110 K CB 2.505 34.992 32.500 -0.023 0.000 1.301 110 K HN 0.305 nan 8.250 nan 0.000 0.433 111 A N 1.517 124.019 122.820 -0.531 0.000 2.515 111 A HA 0.755 5.112 4.320 0.060 0.000 0.296 111 A C -1.359 176.096 177.584 -0.216 0.000 1.094 111 A CA -0.838 50.822 52.037 -0.629 0.000 0.718 111 A CB 2.021 20.186 19.000 -1.392 0.000 1.307 111 A HN 0.394 nan 8.150 nan 0.000 0.408 112 V N 0.445 120.323 119.914 -0.059 0.000 2.577 112 V HA 0.495 4.651 4.120 0.060 0.000 0.303 112 V C -1.487 174.758 176.094 0.251 0.000 1.042 112 V CA -0.266 62.101 62.300 0.112 0.000 0.872 112 V CB 1.700 33.591 31.823 0.113 0.000 0.998 112 V HN 0.912 nan 8.190 nan 0.000 0.423 113 W N 4.513 125.872 121.300 0.097 0.000 2.362 113 W HA 0.783 5.479 4.660 0.060 0.000 0.316 113 W C 0.187 176.823 176.519 0.195 0.000 1.024 113 W CA -1.360 56.065 57.345 0.132 0.000 1.270 113 W CB 1.489 31.012 29.460 0.105 0.000 1.273 113 W HN 0.713 nan 8.180 nan 0.000 0.424 114 G N 5.403 114.304 108.800 0.168 0.000 2.335 114 G HA2 0.371 4.368 3.960 0.060 0.000 0.314 114 G HA3 0.371 4.368 3.960 0.060 0.000 0.314 114 G C -1.387 173.492 174.900 -0.035 0.000 1.129 114 G CA -0.799 44.325 45.100 0.040 0.000 0.912 114 G HN 0.507 nan 8.290 nan 0.000 0.443 115 F N 3.118 122.829 119.950 -0.398 0.000 2.608 115 F HA 0.109 4.672 4.527 0.060 0.000 0.380 115 F C 0.846 176.689 175.800 0.071 0.000 1.083 115 F CA -0.434 57.410 58.000 -0.261 0.000 1.266 115 F CB 0.884 39.705 39.000 -0.300 0.000 1.076 115 F HN 0.423 nan 8.300 nan 0.000 0.574 116 N N 4.634 123.121 118.700 -0.355 0.000 2.968 116 N HA 0.254 5.031 4.740 0.060 0.000 0.271 116 N C -0.384 174.932 175.510 -0.322 0.000 1.174 116 N CA 0.095 53.057 53.050 -0.147 0.000 1.096 116 N CB -0.026 38.279 38.487 -0.303 0.000 1.403 116 N HN 0.773 nan 8.380 nan 0.000 0.522 117 G N -0.270 108.534 108.800 0.006 0.000 2.498 117 G HA2 0.350 4.347 3.960 0.060 0.000 0.312 117 G HA3 0.350 4.347 3.960 0.060 0.000 0.312 117 G C 0.814 175.815 174.900 0.168 0.000 1.230 117 G CA -0.431 44.774 45.100 0.175 0.000 0.968 117 G HN 0.332 nan 8.290 nan 0.000 0.481 118 T N -1.858 112.779 114.554 0.137 0.000 3.010 118 T HA 0.040 4.426 4.350 0.060 0.000 0.252 118 T C 1.717 176.475 174.700 0.097 0.000 1.047 118 T CA 1.104 63.266 62.100 0.102 0.000 1.140 118 T CB -0.110 68.801 68.868 0.073 0.000 0.885 118 T HN 0.362 nan 8.240 nan 0.000 0.464 119 E N 1.388 121.649 120.200 0.102 0.000 2.114 119 E HA -0.045 4.341 4.350 0.060 0.000 0.199 119 E C 0.657 177.301 176.600 0.074 0.000 1.008 119 E CA 1.207 57.652 56.400 0.076 0.000 0.810 119 E CB -0.021 29.719 29.700 0.067 0.000 0.739 119 E HN 0.345 nan 8.360 nan 0.000 0.456 120 R N -0.597 119.963 120.500 0.101 0.000 2.686 120 R HA 0.284 4.660 4.340 0.060 0.000 0.286 120 R C -2.504 173.884 176.300 0.147 0.000 0.969 120 R CA -2.594 53.569 56.100 0.105 0.000 0.898 120 R CB 0.660 31.007 30.300 0.078 0.000 1.183 120 R HN -0.129 nan 8.270 nan 0.000 0.456 121 P HA 0.039 nan 4.420 nan 0.000 0.238 121 P C 0.930 178.398 177.300 0.280 0.000 1.649 121 P CA 0.328 63.551 63.100 0.204 0.000 0.960 121 P CB -0.274 31.539 31.700 0.187 0.000 1.911 122 G N 1.130 110.068 108.800 0.229 0.000 2.422 122 G HA2 -0.249 3.747 3.960 0.060 0.000 0.218 122 G HA3 -0.249 3.747 3.960 0.060 0.000 0.218 122 G C 1.433 176.470 174.900 0.229 0.000 1.146 122 G CA 0.697 45.931 45.100 0.223 0.000 0.769 122 G HN 0.402 nan 8.290 nan 0.000 0.547 123 A N -0.104 122.822 122.820 0.177 0.000 2.016 123 A HA 0.274 4.630 4.320 0.060 0.000 0.217 123 A C 2.489 180.085 177.584 0.020 0.000 1.162 123 A CA 1.269 53.313 52.037 0.012 0.000 0.662 123 A CB -0.223 18.685 19.000 -0.155 0.000 0.812 123 A HN 0.215 nan 8.150 nan 0.000 0.450 124 V N -1.291 118.716 119.914 0.155 0.000 2.427 124 V HA -0.241 3.915 4.120 0.060 0.000 0.248 124 V C 2.292 178.630 176.094 0.407 0.000 1.051 124 V CA 1.976 64.412 62.300 0.228 0.000 1.048 124 V CB -0.927 31.030 31.823 0.224 0.000 0.666 124 V HN 0.742 nan 8.190 nan 0.000 0.456 125 Y N 0.758 121.256 120.300 0.329 0.000 2.163 125 Y HA -0.232 4.355 4.550 0.061 0.000 0.288 125 Y C 2.226 178.161 175.900 0.059 0.000 1.136 125 Y CA 1.843 60.014 58.100 0.117 0.000 1.147 125 Y CB -0.457 37.968 38.460 -0.059 0.000 0.987 125 Y HN 0.211 nan 8.280 nan 0.000 0.509 126 L N 1.115 122.317 121.223 -0.036 0.000 1.990 126 L HA -0.206 4.171 4.340 0.060 0.000 0.213 126 L C 2.437 179.224 176.870 -0.138 0.000 1.072 126 L CA 2.579 57.347 54.840 -0.119 0.000 0.755 126 L CB -1.480 40.596 42.059 0.029 0.000 0.889 126 L HN 0.295 nan 8.230 nan 0.000 0.432 127 A N -0.774 122.001 122.820 -0.075 0.000 1.933 127 A HA -0.041 4.315 4.320 0.060 0.000 0.218 127 A C 2.422 179.985 177.584 -0.036 0.000 1.175 127 A CA 1.860 53.868 52.037 -0.050 0.000 0.628 127 A CB -1.157 17.818 19.000 -0.042 0.000 0.814 127 A HN 0.639 nan 8.150 nan 0.000 0.444 128 A N -0.917 121.896 122.820 -0.012 0.000 1.873 128 A HA 0.024 4.380 4.320 0.060 0.000 0.215 128 A C 2.294 179.797 177.584 -0.135 0.000 1.186 128 A CA 1.641 53.688 52.037 0.018 0.000 0.616 128 A CB -1.007 18.142 19.000 0.249 0.000 0.823 128 A HN 0.693 nan 8.150 nan 0.000 0.442 129 V N -0.018 119.674 119.914 -0.370 0.000 2.548 129 V HA -0.134 4.023 4.120 0.060 0.000 0.249 129 V C 2.318 178.325 176.094 -0.145 0.000 1.055 129 V CA 1.700 63.755 62.300 -0.409 0.000 1.065 129 V CB -0.396 30.966 31.823 -0.769 0.000 0.681 129 V HN 0.568 nan 8.190 nan 0.000 0.462 130 L N 0.014 121.219 121.223 -0.031 0.000 2.093 130 L HA -0.072 4.304 4.340 0.060 0.000 0.208 130 L C 2.741 179.651 176.870 0.067 0.000 1.085 130 L CA 1.449 56.358 54.840 0.115 0.000 0.755 130 L CB -0.779 41.308 42.059 0.048 0.000 0.904 130 L HN 0.412 nan 8.230 nan 0.000 0.435 131 A N 0.273 123.092 122.820 -0.001 0.000 1.933 131 A HA -0.118 4.238 4.320 0.060 0.000 0.218 131 A C 2.384 179.954 177.584 -0.022 0.000 1.175 131 A CA 1.687 53.721 52.037 -0.005 0.000 0.628 131 A CB -1.095 17.900 19.000 -0.010 0.000 0.814 131 A HN 0.442 nan 8.150 nan 0.000 0.444 132 G N -1.617 107.135 108.800 -0.081 0.000 2.404 132 G HA2 -0.187 3.809 3.960 0.060 0.000 0.215 132 G HA3 -0.187 3.809 3.960 0.060 0.000 0.215 132 G C 1.477 176.296 174.900 -0.135 0.000 1.174 132 G CA 1.084 46.096 45.100 -0.148 0.000 0.780 132 G HN 0.577 nan 8.290 nan 0.000 0.537 133 Y N 1.295 121.574 120.300 -0.034 0.000 2.181 133 Y HA -0.130 4.456 4.550 0.060 0.000 0.288 133 Y C 2.937 178.835 175.900 -0.003 0.000 1.146 133 Y CA 1.223 59.312 58.100 -0.018 0.000 1.164 133 Y CB -0.021 38.425 38.460 -0.024 0.000 0.982 133 Y HN 0.122 nan 8.280 nan 0.000 0.515 134 N N -0.026 118.761 118.700 0.145 0.000 2.142 134 N HA -0.194 4.582 4.740 0.060 0.000 0.186 134 N C 1.763 177.303 175.510 0.050 0.000 1.023 134 N CA 1.214 54.320 53.050 0.093 0.000 0.852 134 N CB -0.527 37.994 38.487 0.057 0.000 0.998 134 N HN 0.464 nan 8.380 nan 0.000 0.424 135 Q N 0.734 120.546 119.800 0.020 0.000 2.172 135 Q HA 0.009 4.385 4.340 0.060 0.000 0.200 135 Q C 0.794 176.798 176.000 0.007 0.000 0.964 135 Q CA 1.097 56.900 55.803 -0.000 0.000 0.855 135 Q CB 0.192 28.919 28.738 -0.018 0.000 0.918 135 Q HN 0.267 nan 8.270 nan 0.000 0.444 136 K N -1.078 119.331 120.400 0.015 0.000 2.404 136 K HA 0.153 4.509 4.320 0.060 0.000 0.194 136 K C 0.519 177.146 176.600 0.046 0.000 1.023 136 K CA 0.449 56.747 56.287 0.018 0.000 1.094 136 K CB 0.739 33.236 32.500 -0.004 0.000 0.841 136 K HN 0.334 nan 8.250 nan 0.000 0.523 137 G N 2.018 110.858 108.800 0.067 0.000 2.198 137 G HA2 -0.255 3.742 3.960 0.060 0.000 0.257 137 G HA3 -0.255 3.742 3.960 0.060 0.000 0.257 137 G C -0.180 174.772 174.900 0.087 0.000 1.042 137 G CA -0.112 45.033 45.100 0.075 0.000 0.791 137 G HN 0.233 nan 8.290 nan 0.000 0.502 138 L N 0.635 121.938 121.223 0.135 0.000 2.356 138 L HA 0.329 4.706 4.340 0.060 0.000 0.264 138 L C -2.089 174.854 176.870 0.122 0.000 1.029 138 L CA -2.136 52.795 54.840 0.152 0.000 0.897 138 L CB 1.647 43.865 42.059 0.264 0.000 1.256 138 L HN -0.131 nan 8.230 nan 0.000 0.444 139 P HA 0.046 nan 4.420 nan 0.000 0.261 139 P C -0.647 176.557 177.300 -0.162 0.000 1.173 139 P CA 0.322 63.430 63.100 0.012 0.000 0.760 139 P CB 0.769 32.524 31.700 0.091 0.000 0.783 140 A N 3.379 126.025 122.820 -0.290 0.000 2.520 140 A HA 0.663 5.019 4.320 0.060 0.000 0.298 140 A C -1.276 176.063 177.584 -0.408 0.000 1.051 140 A CA -0.520 51.272 52.037 -0.408 0.000 0.690 140 A CB 0.811 19.316 19.000 -0.825 0.000 1.281 140 A HN 0.284 nan 8.150 nan 0.000 0.402 141 F N 1.057 120.780 119.950 -0.378 0.000 2.396 141 F HA 0.543 5.106 4.527 0.059 0.000 0.343 141 F C 1.222 176.898 175.800 -0.205 0.000 1.104 141 F CA 0.318 58.088 58.000 -0.383 0.000 1.161 141 F CB 1.847 40.493 39.000 -0.589 0.000 1.146 141 F HN 0.656 nan 8.300 nan 0.000 0.522 142 G N 3.871 112.739 108.800 0.113 0.000 2.372 142 G HA2 0.645 4.642 3.960 0.060 0.000 0.323 142 G HA3 0.645 4.642 3.960 0.060 0.000 0.323 142 G C -1.016 174.077 174.900 0.321 0.000 1.152 142 G CA -0.533 44.672 45.100 0.174 0.000 0.906 142 G HN 0.601 nan 8.290 nan 0.000 0.460 143 I N 2.452 123.208 120.570 0.310 0.000 2.420 143 I HA 0.232 4.439 4.170 0.060 0.000 0.282 143 I C -1.402 174.980 176.117 0.442 0.000 1.019 143 I CA -0.795 60.691 61.300 0.309 0.000 1.130 143 I CB 1.607 39.726 38.000 0.198 0.000 1.262 143 I HN 0.429 nan 8.210 nan 0.000 0.454 144 Y N 5.552 125.966 120.300 0.190 0.000 2.338 144 Y HA 0.674 5.260 4.550 0.060 0.000 0.333 144 Y C 0.315 176.282 175.900 0.110 0.000 0.968 144 Y CA -1.114 57.097 58.100 0.186 0.000 1.123 144 Y CB 1.838 40.378 38.460 0.133 0.000 1.165 144 Y HN 0.547 nan 8.280 nan 0.000 0.452 145 G N 5.127 113.806 108.800 -0.201 0.000 2.483 145 G HA2 0.188 4.184 3.960 0.060 0.000 0.248 145 G HA3 0.188 4.184 3.960 0.060 0.000 0.248 145 G C 0.415 174.986 174.900 -0.547 0.000 1.248 145 G CA -0.423 44.502 45.100 -0.291 0.000 0.838 145 G HN 0.874 nan 8.290 nan 0.000 0.566 146 K N 0.373 120.583 120.400 -0.316 0.000 2.217 146 K HA 0.017 4.374 4.320 0.060 0.000 0.202 146 K C -0.411 176.053 176.600 -0.228 0.000 1.051 146 K CA 0.619 56.750 56.287 -0.260 0.000 0.952 146 K CB 0.273 32.695 32.500 -0.131 0.000 0.736 146 K HN 0.303 nan 8.250 nan 0.000 0.453 147 D N 1.891 122.165 120.400 -0.209 0.000 2.217 147 D HA 0.175 4.851 4.640 0.060 0.000 0.243 147 D C -0.556 175.637 176.300 -0.178 0.000 1.054 147 D CA -0.603 53.306 54.000 -0.152 0.000 0.838 147 D CB 2.307 43.046 40.800 -0.102 0.000 1.162 147 D HN -0.186 nan 8.370 nan 0.000 0.472 148 V N 2.788 122.623 119.914 -0.131 0.000 2.617 148 V HA -0.078 4.079 4.120 0.060 0.000 0.304 148 V C 0.668 176.685 176.094 -0.127 0.000 1.040 148 V CA 0.496 62.721 62.300 -0.125 0.000 1.149 148 V CB 0.260 32.055 31.823 -0.046 0.000 0.914 148 V HN 0.378 nan 8.190 nan 0.000 0.487 149 Q N 2.620 122.291 119.800 -0.215 0.000 2.306 149 Q HA 0.367 4.743 4.340 0.060 0.000 0.265 149 Q C -0.979 175.068 176.000 0.080 0.000 1.022 149 Q CA -0.978 54.755 55.803 -0.118 0.000 0.853 149 Q CB 1.878 30.444 28.738 -0.286 0.000 1.327 149 Q HN 0.655 nan 8.270 nan 0.000 0.449 150 D N 1.028 121.524 120.400 0.160 0.000 2.341 150 D HA 0.204 4.880 4.640 0.060 0.000 0.245 150 D C -0.305 176.165 176.300 0.284 0.000 1.106 150 D CA -0.040 54.068 54.000 0.180 0.000 0.905 150 D CB 0.853 41.720 40.800 0.111 0.000 1.202 150 D HN 0.610 nan 8.370 nan 0.000 0.426 151 A N 0.755 123.693 122.820 0.196 0.000 2.567 151 A HA 0.404 4.760 4.320 0.060 0.000 0.240 151 A C 1.488 179.077 177.584 0.008 0.000 1.053 151 A CA 0.767 52.859 52.037 0.092 0.000 0.755 151 A CB -0.334 18.691 19.000 0.042 0.000 0.978 151 A HN 0.844 nan 8.150 nan 0.000 0.507 152 G N 1.607 110.323 108.800 -0.140 0.000 2.253 152 G HA2 -0.248 3.749 3.960 0.060 0.000 0.251 152 G HA3 -0.248 3.749 3.960 0.060 0.000 0.251 152 G C 0.253 175.128 174.900 -0.042 0.000 0.998 152 G CA 0.493 45.524 45.100 -0.115 0.000 0.621 152 G HN 1.110 nan 8.290 nan 0.000 0.524 153 D N 1.562 122.009 120.400 0.079 0.000 2.520 153 D HA 0.323 5.000 4.640 0.060 0.000 0.243 153 D C 1.891 178.292 176.300 0.169 0.000 1.160 153 D CA 1.113 55.212 54.000 0.165 0.000 0.877 153 D CB 0.795 41.765 40.800 0.283 0.000 1.150 153 D HN 0.469 nan 8.370 nan 0.000 0.494 154 T N 0.121 114.748 114.554 0.122 0.000 3.060 154 T HA 0.085 4.471 4.350 0.060 0.000 0.249 154 T C 0.727 175.531 174.700 0.173 0.000 1.079 154 T CA -0.544 61.635 62.100 0.131 0.000 1.013 154 T CB 0.030 68.940 68.868 0.070 0.000 0.975 154 T HN 0.195 nan 8.240 nan 0.000 0.518 155 N N 2.145 120.942 118.700 0.162 0.000 2.497 155 N HA 0.283 5.059 4.740 0.060 0.000 0.268 155 N C -0.450 175.162 175.510 0.169 0.000 1.171 155 N CA -0.075 53.051 53.050 0.127 0.000 0.948 155 N CB 0.955 39.494 38.487 0.086 0.000 1.069 155 N HN 0.433 nan 8.380 nan 0.000 0.460 156 I N 3.978 124.609 120.570 0.101 0.000 2.352 156 I HA 0.191 4.397 4.170 0.060 0.000 0.290 156 I C -1.886 174.207 176.117 -0.040 0.000 1.036 156 I CA -1.811 59.505 61.300 0.027 0.000 1.336 156 I CB 0.906 38.821 38.000 -0.142 0.000 1.407 156 I HN 0.162 nan 8.210 nan 0.000 0.497 157 P HA -0.037 nan 4.420 nan 0.000 0.268 157 P C 0.528 177.757 177.300 -0.118 0.000 1.208 157 P CA -0.025 63.033 63.100 -0.069 0.000 0.777 157 P CB 0.752 32.408 31.700 -0.073 0.000 0.875 158 E N 2.127 122.271 120.200 -0.095 0.000 2.085 158 E HA -0.245 4.141 4.350 0.060 0.000 0.194 158 E C 1.264 177.784 176.600 -0.134 0.000 0.994 158 E CA 1.989 58.328 56.400 -0.103 0.000 0.801 158 E CB -0.532 29.123 29.700 -0.074 0.000 0.743 158 E HN 0.501 nan 8.360 nan 0.000 0.453 159 D N -0.495 119.823 120.400 -0.137 0.000 2.178 159 D HA -0.123 4.553 4.640 0.060 0.000 0.202 159 D C 1.927 178.096 176.300 -0.219 0.000 0.974 159 D CA 0.982 54.886 54.000 -0.160 0.000 0.841 159 D CB -0.562 40.156 40.800 -0.137 0.000 0.953 159 D HN 0.239 nan 8.370 nan 0.000 0.478 160 V N 0.710 120.475 119.914 -0.248 0.000 2.453 160 V HA -0.177 3.980 4.120 0.060 0.000 0.247 160 V C 2.557 178.416 176.094 -0.392 0.000 1.048 160 V CA 1.548 63.623 62.300 -0.374 0.000 1.049 160 V CB -0.509 30.993 31.823 -0.534 0.000 0.672 160 V HN 0.150 nan 8.190 nan 0.000 0.457 161 K N -0.024 120.191 120.400 -0.309 0.000 2.057 161 K HA -0.249 4.108 4.320 0.060 0.000 0.207 161 K C 2.223 178.698 176.600 -0.209 0.000 1.049 161 K CA 1.831 57.969 56.287 -0.249 0.000 0.931 161 K CB -0.172 32.224 32.500 -0.175 0.000 0.714 161 K HN 0.526 nan 8.250 nan 0.000 0.440 162 E N 1.298 121.376 120.200 -0.204 0.000 2.077 162 E HA -0.206 4.181 4.350 0.060 0.000 0.193 162 E C 1.693 178.143 176.600 -0.250 0.000 0.989 162 E CA 1.384 57.668 56.400 -0.193 0.000 0.800 162 E CB 0.210 29.799 29.700 -0.185 0.000 0.746 162 E HN 0.182 nan 8.360 nan 0.000 0.452 163 K N 0.073 120.261 120.400 -0.354 0.000 2.103 163 K HA -0.075 4.281 4.320 0.060 0.000 0.204 163 K C 2.270 178.773 176.600 -0.162 0.000 1.052 163 K CA 0.827 56.812 56.287 -0.502 0.000 0.945 163 K CB -0.037 32.047 32.500 -0.693 0.000 0.722 163 K HN 0.174 nan 8.250 nan 0.000 0.443 164 L N 0.804 121.931 121.223 -0.159 0.000 2.017 164 L HA -0.193 4.183 4.340 0.060 0.000 0.208 164 L C 2.315 179.185 176.870 0.000 0.000 1.073 164 L CA 1.255 56.062 54.840 -0.055 0.000 0.745 164 L CB -0.329 41.631 42.059 -0.166 0.000 0.894 164 L HN 0.176 nan 8.230 nan 0.000 0.432 165 I N -0.690 119.835 120.570 -0.075 0.000 2.252 165 I HA -0.279 3.927 4.170 0.060 0.000 0.245 165 I C 2.793 178.871 176.117 -0.066 0.000 1.102 165 I CA 1.024 62.279 61.300 -0.075 0.000 1.385 165 I CB -0.262 37.686 38.000 -0.086 0.000 1.064 165 I HN 0.220 nan 8.210 nan 0.000 0.414 166 R N 0.893 121.362 120.500 -0.053 0.000 2.081 166 R HA -0.234 4.142 4.340 0.060 0.000 0.235 166 R C 2.417 178.690 176.300 -0.044 0.000 1.131 166 R CA 1.758 57.837 56.100 -0.034 0.000 0.960 166 R CB -0.457 29.840 30.300 -0.006 0.000 0.856 166 R HN 0.273 nan 8.270 nan 0.000 0.436 167 F N 0.985 120.869 119.950 -0.110 0.000 2.134 167 F HA -0.051 4.512 4.527 0.060 0.000 0.299 167 F C 2.021 177.676 175.800 -0.241 0.000 1.097 167 F CA 1.481 59.305 58.000 -0.294 0.000 1.264 167 F CB -0.606 38.221 39.000 -0.288 0.000 1.001 167 F HN 0.121 nan 8.300 nan 0.000 0.479 168 A N 0.528 123.164 122.820 -0.306 0.000 1.902 168 A HA -0.189 4.167 4.320 0.060 0.000 0.217 168 A C 2.289 179.667 177.584 -0.344 0.000 1.181 168 A CA 1.872 53.694 52.037 -0.359 0.000 0.623 168 A CB -0.699 18.217 19.000 -0.139 0.000 0.818 168 A HN 0.478 nan 8.150 nan 0.000 0.443 169 K N -0.461 119.793 120.400 -0.244 0.000 2.025 169 K HA -0.031 4.325 4.320 0.060 0.000 0.207 169 K C 2.355 178.827 176.600 -0.215 0.000 1.049 169 K CA 1.095 57.273 56.287 -0.182 0.000 0.933 169 K CB -0.312 32.120 32.500 -0.114 0.000 0.714 169 K HN 0.431 nan 8.250 nan 0.000 0.438 170 A N 1.206 123.858 122.820 -0.279 0.000 1.898 170 A HA -0.080 4.276 4.320 0.060 0.000 0.216 170 A C 2.407 179.784 177.584 -0.346 0.000 1.181 170 A CA 1.893 53.758 52.037 -0.288 0.000 0.620 170 A CB -1.140 17.677 19.000 -0.306 0.000 0.819 170 A HN 0.428 nan 8.150 nan 0.000 0.442 171 G N -0.135 108.333 108.800 -0.553 0.000 2.418 171 G HA2 -0.149 3.848 3.960 0.060 0.000 0.217 171 G HA3 -0.149 3.848 3.960 0.060 0.000 0.217 171 G C 1.486 176.217 174.900 -0.282 0.000 1.158 171 G CA 1.229 46.008 45.100 -0.535 0.000 0.771 171 G HN 0.517 nan 8.290 nan 0.000 0.545 172 L N 1.425 122.505 121.223 -0.239 0.000 2.046 172 L HA 0.185 4.561 4.340 0.060 0.000 0.208 172 L C 3.003 179.850 176.870 -0.038 0.000 1.077 172 L CA 2.102 56.884 54.840 -0.097 0.000 0.747 172 L CB -0.800 41.214 42.059 -0.076 0.000 0.896 172 L HN 0.228 nan 8.230 nan 0.000 0.432 173 A N -1.003 121.776 122.820 -0.068 0.000 1.902 173 A HA -0.154 4.202 4.320 0.060 0.000 0.217 173 A C 2.271 179.846 177.584 -0.014 0.000 1.181 173 A CA 2.098 54.123 52.037 -0.020 0.000 0.623 173 A CB -1.148 17.824 19.000 -0.047 0.000 0.818 173 A HN 0.312 nan 8.150 nan 0.000 0.443 174 V N -0.194 119.678 119.914 -0.071 0.000 2.295 174 V HA -0.241 3.915 4.120 0.060 0.000 0.246 174 V C 3.055 179.142 176.094 -0.011 0.000 1.049 174 V CA 1.947 64.217 62.300 -0.049 0.000 1.024 174 V CB -1.208 30.566 31.823 -0.082 0.000 0.648 174 V HN 0.620 nan 8.190 nan 0.000 0.447 175 A N -0.750 122.060 122.820 -0.018 0.000 1.933 175 A HA -0.211 4.146 4.320 0.060 0.000 0.218 175 A C 2.217 179.819 177.584 0.030 0.000 1.175 175 A CA 1.822 53.865 52.037 0.009 0.000 0.628 175 A CB -0.457 18.547 19.000 0.007 0.000 0.814 175 A HN 0.399 nan 8.150 nan 0.000 0.444 176 M N -0.915 118.713 119.600 0.046 0.000 2.159 176 M HA -0.098 4.418 4.480 0.060 0.000 0.263 176 M C 2.188 178.498 176.300 0.018 0.000 1.063 176 M CA 1.520 56.857 55.300 0.061 0.000 1.110 176 M CB -1.085 31.576 32.600 0.102 0.000 1.374 176 M HN 0.486 nan 8.290 nan 0.000 0.411 177 M N -0.513 119.104 119.600 0.028 0.000 2.254 177 M HA -0.088 4.428 4.480 0.060 0.000 0.265 177 M C 0.474 176.776 176.300 0.003 0.000 1.066 177 M CA 0.712 56.024 55.300 0.019 0.000 1.123 177 M CB -0.291 32.354 32.600 0.076 0.000 1.388 177 M HN 0.043 nan 8.290 nan 0.000 0.425 178 K N 1.263 121.669 120.400 0.010 0.000 2.491 178 K HA 0.071 4.427 4.320 0.060 0.000 0.279 178 K C 1.033 177.632 176.600 -0.001 0.000 1.026 178 K CA 0.670 56.960 56.287 0.006 0.000 1.070 178 K CB -0.078 32.428 32.500 0.010 0.000 0.887 178 K HN 0.496 nan 8.250 nan 0.000 0.481 179 G N 2.042 110.842 108.800 -0.001 0.000 2.205 179 G HA2 -0.245 3.751 3.960 0.060 0.000 0.261 179 G HA3 -0.245 3.751 3.960 0.060 0.000 0.261 179 G C -0.001 174.893 174.900 -0.010 0.000 0.980 179 G CA 0.065 45.165 45.100 0.000 0.000 0.632 179 G HN 0.466 nan 8.290 nan 0.000 0.533 180 K N 0.791 121.169 120.400 -0.037 0.000 2.090 180 K HA 0.694 5.051 4.320 0.060 0.000 0.250 180 K C 0.235 176.809 176.600 -0.044 0.000 1.004 180 K CA -0.227 56.008 56.287 -0.086 0.000 0.919 180 K CB 1.305 33.681 32.500 -0.206 0.000 1.045 180 K HN 0.202 nan 8.250 nan 0.000 0.471 181 S N 0.283 115.946 115.700 -0.061 0.000 2.638 181 S HA 0.348 4.854 4.470 0.060 0.000 0.298 181 S C -1.023 173.537 174.600 -0.068 0.000 1.111 181 S CA -0.702 57.462 58.200 -0.059 0.000 1.027 181 S CB 0.746 63.900 63.200 -0.078 0.000 1.064 181 S HN 0.523 nan 8.310 nan 0.000 0.525 182 Y N 2.038 122.202 120.300 -0.228 0.000 2.335 182 Y HA 0.642 5.232 4.550 0.068 0.000 0.338 182 Y C -1.132 174.566 175.900 -0.338 0.000 0.977 182 Y CA -1.206 56.725 58.100 -0.281 0.000 1.114 182 Y CB 0.765 38.910 38.460 -0.524 0.000 1.182 182 Y HN 0.522 nan 8.280 nan 0.000 0.463 183 L N 6.307 126.944 121.223 -0.977 0.000 2.272 183 L HA 0.508 4.885 4.340 0.060 0.000 0.289 183 L C -0.571 175.779 176.870 -0.866 0.000 1.032 183 L CA -0.038 54.386 54.840 -0.693 0.000 0.810 183 L CB 1.341 43.180 42.059 -0.367 0.000 1.205 183 L HN 0.650 nan 8.230 nan 0.000 0.422 184 S N 6.541 121.926 115.700 -0.525 0.000 2.410 184 S HA 0.557 5.063 4.470 0.060 0.000 0.304 184 S C -0.292 174.233 174.600 -0.125 0.000 1.095 184 S CA -0.598 57.463 58.200 -0.232 0.000 1.089 184 S CB -0.190 62.959 63.200 -0.084 0.000 0.968 184 S HN 0.558 nan 8.310 nan 0.000 0.480 185 I N 5.631 126.126 120.570 -0.124 0.000 2.306 185 I HA 0.564 4.770 4.170 0.060 0.000 0.288 185 I C 0.949 176.952 176.117 -0.189 0.000 1.036 185 I CA -0.081 61.184 61.300 -0.058 0.000 1.221 185 I CB 0.486 38.539 38.000 0.089 0.000 1.385 185 I HN 0.978 nan 8.210 nan 0.000 0.472 186 G N 4.146 112.871 108.800 -0.125 0.000 2.582 186 G HA2 -0.136 3.860 3.960 0.060 0.000 0.222 186 G HA3 -0.136 3.860 3.960 0.060 0.000 0.222 186 G C -0.490 174.378 174.900 -0.053 0.000 1.311 186 G CA -0.016 44.987 45.100 -0.162 0.000 0.915 186 G HN 0.622 nan 8.290 nan 0.000 0.528 187 S N -2.643 113.026 115.700 -0.051 0.000 4.094 187 S HA 0.727 5.233 4.470 0.060 0.000 0.236 187 S C 0.476 175.073 174.600 -0.005 0.000 1.056 187 S CA 0.505 58.708 58.200 0.006 0.000 1.564 187 S CB 0.759 63.966 63.200 0.012 0.000 1.097 187 S HN 1.514 nan 8.310 nan 0.000 0.734 188 V N 2.345 122.263 119.914 0.007 0.000 2.655 188 V HA 0.352 4.508 4.120 0.060 0.000 0.300 188 V C 0.294 176.383 176.094 -0.008 0.000 1.044 188 V CA 0.121 62.425 62.300 0.006 0.000 1.095 188 V CB 1.064 32.893 31.823 0.009 0.000 0.952 188 V HN 0.652 nan 8.190 nan 0.000 0.485 189 S N 5.820 121.518 115.700 -0.004 0.000 2.438 189 S HA 0.490 4.996 4.470 0.060 0.000 0.316 189 S C 0.275 174.878 174.600 0.006 0.000 1.084 189 S CA -0.617 57.580 58.200 -0.005 0.000 1.107 189 S CB -0.078 63.120 63.200 -0.004 0.000 0.981 189 S HN 0.725 nan 8.310 nan 0.000 0.466 190 M N 3.803 123.405 119.600 0.003 0.000 2.169 190 M HA -0.233 4.283 4.480 0.060 0.000 0.196 190 M C 1.030 177.327 176.300 -0.004 0.000 0.355 190 M CA 0.938 56.238 55.300 0.000 0.000 0.396 190 M CB -2.084 30.513 32.600 -0.004 0.000 1.125 190 M HN 1.123 nan 8.290 nan 0.000 0.939 191 G N 0.406 109.204 108.800 -0.003 0.000 2.233 191 G HA2 -0.278 3.718 3.960 0.060 0.000 0.270 191 G HA3 -0.278 3.718 3.960 0.060 0.000 0.270 191 G C 0.033 174.925 174.900 -0.013 0.000 1.011 191 G CA 0.409 45.504 45.100 -0.007 0.000 0.762 191 G HN 0.705 nan 8.290 nan 0.000 0.511 192 I N 0.736 121.301 120.570 -0.009 0.000 2.452 192 I HA 0.301 4.507 4.170 0.060 0.000 0.287 192 I C 1.943 178.050 176.117 -0.017 0.000 1.079 192 I CA 0.118 61.407 61.300 -0.019 0.000 1.387 192 I CB 0.984 38.987 38.000 0.004 0.000 1.404 192 I HN 0.203 nan 8.210 nan 0.000 0.522 193 A N 5.817 128.616 122.820 -0.036 0.000 1.892 193 A HA -0.185 4.171 4.320 0.060 0.000 0.218 193 A C 2.229 179.790 177.584 -0.038 0.000 1.188 193 A CA 2.119 54.132 52.037 -0.040 0.000 0.631 193 A CB -1.079 17.885 19.000 -0.060 0.000 0.822 193 A HN 0.900 nan 8.150 nan 0.000 0.447 194 G N -0.618 108.159 108.800 -0.038 0.000 2.559 194 G HA2 -0.037 3.959 3.960 0.060 0.000 0.216 194 G HA3 -0.037 3.959 3.960 0.060 0.000 0.216 194 G C 1.550 176.451 174.900 0.002 0.000 1.126 194 G CA 1.402 46.482 45.100 -0.033 0.000 0.778 194 G HN 0.916 nan 8.290 nan 0.000 0.543 195 S N -0.677 115.035 115.700 0.021 0.000 2.575 195 S HA 0.288 4.794 4.470 0.060 0.000 0.215 195 S C 0.525 175.145 174.600 0.034 0.000 0.966 195 S CA -0.359 57.861 58.200 0.035 0.000 0.911 195 S CB 0.411 63.634 63.200 0.038 0.000 0.780 195 S HN -0.051 nan 8.310 nan 0.000 0.514 196 V N 2.786 122.715 119.914 0.024 0.000 2.461 196 V HA 0.296 4.452 4.120 0.060 0.000 0.275 196 V C 0.048 176.181 176.094 0.066 0.000 1.047 196 V CA -0.606 61.718 62.300 0.040 0.000 0.955 196 V CB 1.308 33.144 31.823 0.021 0.000 0.988 196 V HN 0.306 nan 8.190 nan 0.000 0.471 197 V N 6.297 126.277 119.914 0.111 0.000 2.408 197 V HA 0.226 4.382 4.120 0.060 0.000 0.267 197 V C 0.295 176.512 176.094 0.205 0.000 1.047 197 V CA -0.355 62.042 62.300 0.161 0.000 0.937 197 V CB 1.000 32.932 31.823 0.181 0.000 0.999 197 V HN 0.884 nan 8.190 nan 0.000 0.472 198 Q N 4.117 124.082 119.800 0.276 0.000 2.465 198 Q HA 0.273 4.649 4.340 0.060 0.000 0.237 198 Q C 0.642 176.883 176.000 0.402 0.000 1.051 198 Q CA -0.309 55.645 55.803 0.252 0.000 0.874 198 Q CB 1.329 30.162 28.738 0.158 0.000 1.207 198 Q HN 0.722 nan 8.270 nan 0.000 0.508 199 E N 1.609 122.003 120.200 0.323 0.000 2.160 199 E HA -0.248 4.138 4.350 0.060 0.000 0.195 199 E C 1.194 177.976 176.600 0.305 0.000 0.991 199 E CA 0.968 57.566 56.400 0.330 0.000 0.810 199 E CB 0.233 30.066 29.700 0.223 0.000 0.742 199 E HN 0.603 nan 8.360 nan 0.000 0.466 200 D N 0.329 120.876 120.400 0.246 0.000 2.144 200 D HA -0.170 4.507 4.640 0.060 0.000 0.199 200 D C 1.780 178.236 176.300 0.259 0.000 0.984 200 D CA 0.701 54.827 54.000 0.211 0.000 0.834 200 D CB -0.026 40.883 40.800 0.181 0.000 0.955 200 D HN 0.103 nan 8.370 nan 0.000 0.465 201 F N 0.633 120.662 119.950 0.132 0.000 2.084 201 F HA -0.130 4.419 4.527 0.036 0.000 0.296 201 F C 1.968 177.771 175.800 0.005 0.000 1.111 201 F CA 1.265 59.283 58.000 0.030 0.000 1.224 201 F CB -0.925 37.920 39.000 -0.258 0.000 0.991 201 F HN -0.157 nan 8.300 nan 0.000 0.471 202 F N 0.955 120.795 119.950 -0.183 0.000 2.095 202 F HA -0.233 4.321 4.527 0.044 0.000 0.298 202 F C 2.836 178.535 175.800 -0.169 0.000 1.104 202 F CA 2.112 59.951 58.000 -0.268 0.000 1.232 202 F CB -1.179 37.782 39.000 -0.064 0.000 0.987 202 F HN 0.123 nan 8.300 nan 0.000 0.475 203 Q N 0.425 120.302 119.800 0.128 0.000 1.990 203 Q HA -0.198 4.179 4.340 0.060 0.000 0.200 203 Q C 1.873 177.875 176.000 0.002 0.000 0.980 203 Q CA 1.816 57.660 55.803 0.068 0.000 0.832 203 Q CB -0.143 28.648 28.738 0.087 0.000 0.897 203 Q HN 0.325 nan 8.270 nan 0.000 0.427 204 N N -0.910 117.794 118.700 0.006 0.000 2.300 204 N HA -0.078 4.698 4.740 0.060 0.000 0.179 204 N C 1.268 176.669 175.510 -0.181 0.000 1.016 204 N CA 0.975 53.986 53.050 -0.065 0.000 0.876 204 N CB -0.054 38.405 38.487 -0.046 0.000 0.979 204 N HN 0.346 nan 8.380 nan 0.000 0.432 205 Y N 0.479 120.653 120.300 -0.211 0.000 2.343 205 Y HA 0.261 4.836 4.550 0.041 0.000 0.294 205 Y C 2.016 177.772 175.900 -0.240 0.000 1.122 205 Y CA 0.489 58.453 58.100 -0.228 0.000 1.173 205 Y CB 0.163 38.432 38.460 -0.319 0.000 1.077 205 Y HN -0.105 nan 8.280 nan 0.000 0.542 206 L N -1.831 119.276 121.223 -0.195 0.000 2.590 206 L HA 0.343 4.719 4.340 0.060 0.000 0.227 206 L C 1.426 178.273 176.870 -0.038 0.000 1.099 206 L CA 0.577 55.350 54.840 -0.111 0.000 0.872 206 L CB -0.113 41.841 42.059 -0.175 0.000 1.088 206 L HN 0.322 nan 8.230 nan 0.000 0.479 207 G N 1.216 109.992 108.800 -0.040 0.000 2.198 207 G HA2 -0.299 3.698 3.960 0.060 0.000 0.260 207 G HA3 -0.299 3.698 3.960 0.060 0.000 0.260 207 G C 0.126 175.034 174.900 0.013 0.000 1.025 207 G CA 0.390 45.481 45.100 -0.014 0.000 0.769 207 G HN 0.259 nan 8.290 nan 0.000 0.507 208 M N -0.973 118.655 119.600 0.047 0.000 2.613 208 M HA 0.598 5.115 4.480 0.060 0.000 0.301 208 M C 0.986 177.334 176.300 0.081 0.000 1.205 208 M CA -0.652 54.697 55.300 0.081 0.000 0.950 208 M CB 1.303 34.005 32.600 0.171 0.000 1.585 208 M HN 0.148 nan 8.290 nan 0.000 0.490 209 R N 0.772 121.295 120.500 0.038 0.000 2.720 209 R HA 0.486 4.863 4.340 0.060 0.000 0.272 209 R C -0.887 175.375 176.300 -0.063 0.000 0.991 209 R CA -0.917 55.189 56.100 0.010 0.000 1.010 209 R CB 0.945 31.246 30.300 0.002 0.000 1.141 209 R HN 0.584 nan 8.270 nan 0.000 0.494 210 N N 1.570 120.220 118.700 -0.083 0.000 2.407 210 N HA 0.185 4.961 4.740 0.060 0.000 0.277 210 N C -1.066 174.281 175.510 -0.272 0.000 0.995 210 N CA -0.343 52.553 53.050 -0.257 0.000 0.903 210 N CB 1.988 40.345 38.487 -0.217 0.000 1.218 210 N HN 0.386 nan 8.380 nan 0.000 0.487 211 E N 1.676 121.616 120.200 -0.434 0.000 2.207 211 E HA 0.427 4.813 4.350 0.060 0.000 0.270 211 E C -1.027 175.254 176.600 -0.532 0.000 0.927 211 E CA -0.483 55.744 56.400 -0.289 0.000 0.799 211 E CB 1.862 31.466 29.700 -0.158 0.000 1.172 211 E HN 0.401 nan 8.360 nan 0.000 0.404 212 Y N -0.548 119.735 120.300 -0.028 0.000 2.442 212 Y HA 0.501 5.082 4.550 0.051 0.000 0.344 212 Y C -0.411 175.487 175.900 -0.004 0.000 0.976 212 Y CA -0.980 57.108 58.100 -0.020 0.000 1.040 212 Y CB 2.187 40.642 38.460 -0.008 0.000 1.228 212 Y HN 0.174 nan 8.280 nan 0.000 0.451 213 V N 3.721 123.720 119.914 0.141 0.000 2.655 213 V HA 0.306 4.463 4.120 0.060 0.000 0.301 213 V C -1.046 175.112 176.094 0.106 0.000 1.082 213 V CA -0.572 61.797 62.300 0.116 0.000 0.899 213 V CB 1.568 33.455 31.823 0.106 0.000 1.014 213 V HN 0.929 nan 8.190 nan 0.000 0.429 214 D N 5.289 125.750 120.400 0.101 0.000 2.372 214 D HA 0.160 4.837 4.640 0.060 0.000 0.243 214 D C 1.128 177.490 176.300 0.104 0.000 1.121 214 D CA -0.320 53.727 54.000 0.080 0.000 0.898 214 D CB 1.605 42.453 40.800 0.080 0.000 1.202 214 D HN 0.675 nan 8.370 nan 0.000 0.428 215 M N 1.851 121.477 119.600 0.044 0.000 2.539 215 M HA -0.158 4.358 4.480 0.060 0.000 0.261 215 M C 2.066 178.514 176.300 0.247 0.000 1.069 215 M CA 0.643 55.961 55.300 0.030 0.000 1.081 215 M CB -0.140 32.377 32.600 -0.139 0.000 1.412 215 M HN 0.370 nan 8.290 nan 0.000 0.482 216 S N -0.142 115.698 115.700 0.233 0.000 2.469 216 S HA -0.167 4.339 4.470 0.060 0.000 0.238 216 S C 1.580 176.320 174.600 0.233 0.000 0.998 216 S CA 1.349 59.698 58.200 0.247 0.000 0.957 216 S CB -0.293 63.011 63.200 0.174 0.000 0.764 216 S HN 0.458 nan 8.310 nan 0.000 0.514 217 E N 1.290 121.630 120.200 0.232 0.000 2.110 217 E HA -0.090 4.296 4.350 0.060 0.000 0.193 217 E C 1.303 178.003 176.600 0.167 0.000 0.988 217 E CA 1.229 57.733 56.400 0.173 0.000 0.804 217 E CB -0.615 29.180 29.700 0.157 0.000 0.745 217 E HN 0.568 nan 8.360 nan 0.000 0.458 218 F N -0.388 119.574 119.950 0.019 0.000 2.186 218 F HA -0.110 4.453 4.527 0.060 0.000 0.299 218 F C 2.279 178.120 175.800 0.069 0.000 1.090 218 F CA 0.869 58.862 58.000 -0.011 0.000 1.307 218 F CB -0.628 38.255 39.000 -0.196 0.000 1.019 218 F HN -0.038 nan 8.300 nan 0.000 0.489 219 V N 0.053 120.149 119.914 0.303 0.000 2.343 219 V HA -0.288 3.868 4.120 0.060 0.000 0.247 219 V C 2.559 178.726 176.094 0.122 0.000 1.051 219 V CA 2.080 64.477 62.300 0.162 0.000 1.036 219 V CB -0.683 31.247 31.823 0.178 0.000 0.654 219 V HN 0.236 nan 8.190 nan 0.000 0.451 220 R N 0.140 120.703 120.500 0.105 0.000 2.070 220 R HA -0.145 4.231 4.340 0.060 0.000 0.233 220 R C 2.577 178.878 176.300 0.002 0.000 1.137 220 R CA 1.630 57.763 56.100 0.055 0.000 0.945 220 R CB -0.197 30.131 30.300 0.046 0.000 0.845 220 R HN 0.414 nan 8.270 nan 0.000 0.430 221 R N 0.052 120.529 120.500 -0.039 0.000 2.120 221 R HA -0.079 4.297 4.340 0.060 0.000 0.234 221 R C 2.335 178.645 176.300 0.018 0.000 1.123 221 R CA 1.378 57.422 56.100 -0.094 0.000 0.975 221 R CB -0.278 29.917 30.300 -0.176 0.000 0.866 221 R HN 0.350 nan 8.270 nan 0.000 0.446 222 I N 0.849 121.451 120.570 0.053 0.000 2.193 222 I HA -0.215 3.991 4.170 0.060 0.000 0.240 222 I C 2.282 178.459 176.117 0.100 0.000 1.084 222 I CA 1.128 62.491 61.300 0.105 0.000 1.365 222 I CB -0.215 37.834 38.000 0.081 0.000 1.064 222 I HN 0.070 nan 8.210 nan 0.000 0.410 223 E N 0.819 121.064 120.200 0.074 0.000 2.085 223 E HA -0.159 4.228 4.350 0.060 0.000 0.194 223 E C 2.113 178.729 176.600 0.026 0.000 0.994 223 E CA 1.289 57.727 56.400 0.063 0.000 0.801 223 E CB -0.204 29.542 29.700 0.078 0.000 0.743 223 E HN 0.504 nan 8.360 nan 0.000 0.453 224 L N -0.424 120.795 121.223 -0.006 0.000 2.592 224 L HA 0.197 4.574 4.340 0.060 0.000 0.227 224 L C 0.987 177.776 176.870 -0.136 0.000 1.127 224 L CA 0.243 55.059 54.840 -0.040 0.000 0.884 224 L CB -0.071 41.975 42.059 -0.023 0.000 1.065 224 L HN 0.149 nan 8.230 nan 0.000 0.457 225 G N 1.675 110.365 108.800 -0.182 0.000 2.272 225 G HA2 -0.285 3.712 3.960 0.060 0.000 0.280 225 G HA3 -0.285 3.712 3.960 0.060 0.000 0.280 225 G C 0.142 174.594 174.900 -0.747 0.000 1.067 225 G CA -0.149 44.635 45.100 -0.528 0.000 0.902 225 G HN 0.378 nan 8.290 nan 0.000 0.500 226 I N 1.222 121.482 120.570 -0.518 0.000 2.206 226 I HA 0.447 4.654 4.170 0.060 0.000 0.292 226 I C 0.480 176.413 176.117 -0.306 0.000 1.156 226 I CA -0.541 60.403 61.300 -0.593 0.000 1.356 226 I CB -0.570 37.007 38.000 -0.705 0.000 1.494 226 I HN 0.391 nan 8.210 nan 0.000 0.601 227 Y N 1.449 121.613 120.300 -0.227 0.000 2.774 227 Y HA 0.300 4.886 4.550 0.060 0.000 0.346 227 Y C -0.919 174.928 175.900 -0.090 0.000 1.222 227 Y CA -1.827 56.176 58.100 -0.161 0.000 1.088 227 Y CB 0.316 38.671 38.460 -0.176 0.000 1.354 227 Y HN 0.048 nan 8.280 nan 0.000 0.455 228 D N 2.110 122.620 120.400 0.182 0.000 2.348 228 D HA 0.119 4.795 4.640 0.060 0.000 0.259 228 D C 0.494 176.939 176.300 0.243 0.000 1.296 228 D CA 0.348 54.426 54.000 0.130 0.000 0.931 228 D CB 0.930 41.798 40.800 0.114 0.000 1.067 228 D HN 0.709 nan 8.370 nan 0.000 0.503 229 K N 2.472 122.940 120.400 0.114 0.000 2.097 229 K HA -0.144 4.212 4.320 0.060 0.000 0.206 229 K C 1.568 178.295 176.600 0.212 0.000 1.049 229 K CA 0.955 57.364 56.287 0.204 0.000 0.933 229 K CB 0.305 32.825 32.500 0.033 0.000 0.717 229 K HN 0.492 nan 8.250 nan 0.000 0.442 230 E N 0.646 120.914 120.200 0.113 0.000 2.106 230 E HA -0.188 4.199 4.350 0.060 0.000 0.192 230 E C 2.012 178.646 176.600 0.056 0.000 0.984 230 E CA 0.840 57.283 56.400 0.073 0.000 0.806 230 E CB 0.139 29.867 29.700 0.047 0.000 0.750 230 E HN 0.289 nan 8.360 nan 0.000 0.458 231 E N 0.053 120.301 120.200 0.080 0.000 2.106 231 E HA -0.208 4.178 4.350 0.060 0.000 0.192 231 E C 1.902 178.454 176.600 -0.080 0.000 0.984 231 E CA 0.681 57.106 56.400 0.041 0.000 0.806 231 E CB -0.091 29.675 29.700 0.111 0.000 0.750 231 E HN 0.338 nan 8.360 nan 0.000 0.458 232 Y N 1.726 121.969 120.300 -0.094 0.000 2.128 232 Y HA -0.253 4.334 4.550 0.060 0.000 0.284 232 Y C 2.140 177.912 175.900 -0.213 0.000 1.154 232 Y CA 2.010 59.993 58.100 -0.194 0.000 1.149 232 Y CB 0.028 38.464 38.460 -0.040 0.000 0.976 232 Y HN 0.017 nan 8.280 nan 0.000 0.505 233 E N 0.610 120.638 120.200 -0.288 0.000 2.077 233 E HA -0.198 4.188 4.350 0.060 0.000 0.193 233 E C 2.246 178.652 176.600 -0.323 0.000 0.989 233 E CA 1.435 57.623 56.400 -0.353 0.000 0.800 233 E CB -0.330 29.313 29.700 -0.095 0.000 0.746 233 E HN 0.605 nan 8.360 nan 0.000 0.452 234 R N 0.443 120.808 120.500 -0.227 0.000 2.092 234 R HA -0.027 4.349 4.340 0.060 0.000 0.231 234 R C 2.358 178.512 176.300 -0.243 0.000 1.119 234 R CA 1.113 57.121 56.100 -0.153 0.000 0.970 234 R CB -0.322 29.946 30.300 -0.052 0.000 0.864 234 R HN 0.100 nan 8.270 nan 0.000 0.440 235 A N 1.422 123.885 122.820 -0.594 0.000 1.877 235 A HA -0.162 4.194 4.320 0.060 0.000 0.216 235 A C 2.102 179.363 177.584 -0.539 0.000 1.186 235 A CA 1.043 52.475 52.037 -1.008 0.000 0.620 235 A CB -0.505 17.314 19.000 -1.969 0.000 0.822 235 A HN 0.208 nan 8.150 nan 0.000 0.443 236 L N 0.044 120.891 121.223 -0.627 0.000 2.042 236 L HA -0.157 4.219 4.340 0.060 0.000 0.210 236 L C 2.333 178.992 176.870 -0.351 0.000 1.076 236 L CA 2.637 57.161 54.840 -0.526 0.000 0.749 236 L CB -0.552 41.108 42.059 -0.664 0.000 0.893 236 L HN 0.494 nan 8.230 nan 0.000 0.432 237 K N -1.720 118.524 120.400 -0.260 0.000 2.057 237 K HA -0.279 4.078 4.320 0.060 0.000 0.207 237 K C 2.142 178.690 176.600 -0.087 0.000 1.049 237 K CA 1.904 58.095 56.287 -0.160 0.000 0.931 237 K CB -0.587 31.853 32.500 -0.100 0.000 0.714 237 K HN 0.464 nan 8.250 nan 0.000 0.440 238 W N 0.901 122.100 121.300 -0.169 0.000 2.358 238 W HA -0.223 4.473 4.660 0.060 0.000 0.303 238 W C 1.604 178.058 176.519 -0.108 0.000 1.208 238 W CA 1.422 58.735 57.345 -0.054 0.000 1.274 238 W CB -0.350 29.183 29.460 0.121 0.000 1.138 238 W HN -0.151 nan 8.180 nan 0.000 0.515 239 V N 1.552 121.426 119.914 -0.066 0.000 2.295 239 V HA -0.332 3.825 4.120 0.060 0.000 0.246 239 V C 2.554 178.250 176.094 -0.663 0.000 1.049 239 V CA 2.168 64.202 62.300 -0.444 0.000 1.024 239 V CB -0.880 30.579 31.823 -0.605 0.000 0.648 239 V HN 0.058 nan 8.190 nan 0.000 0.447 240 K N 0.215 120.280 120.400 -0.558 0.000 2.103 240 K HA -0.176 4.180 4.320 0.060 0.000 0.207 240 K C 1.951 178.323 176.600 -0.380 0.000 1.048 240 K CA 1.502 57.492 56.287 -0.496 0.000 0.930 240 K CB -0.321 31.956 32.500 -0.371 0.000 0.716 240 K HN 0.636 nan 8.250 nan 0.000 0.444 241 E N 0.034 120.022 120.200 -0.353 0.000 2.250 241 E HA 0.010 4.397 4.350 0.060 0.000 0.192 241 E C 1.296 177.687 176.600 -0.349 0.000 0.986 241 E CA 0.414 56.638 56.400 -0.293 0.000 0.849 241 E CB 0.145 29.708 29.700 -0.228 0.000 0.797 241 E HN 0.290 nan 8.360 nan 0.000 0.482 242 N N -0.325 118.053 118.700 -0.537 0.000 2.257 242 N HA 0.068 4.844 4.740 0.060 0.000 0.200 242 N C -0.348 174.946 175.510 -0.359 0.000 1.163 242 N CA 0.153 52.886 53.050 -0.528 0.000 0.891 242 N CB 0.919 38.846 38.487 -0.933 0.000 1.067 242 N HN 0.010 nan 8.380 nan 0.000 0.497 243 C N 3.230 122.278 119.300 -0.420 0.000 2.223 243 C HA 0.345 4.841 4.460 0.060 0.000 0.324 243 C C 0.515 175.459 174.990 -0.076 0.000 1.196 243 C CA -1.174 57.703 59.018 -0.235 0.000 1.628 243 C CB -0.522 26.759 27.740 -0.765 0.000 2.229 243 C HN 0.080 nan 8.230 nan 0.000 0.486 244 K N 2.262 122.773 120.400 0.185 0.000 2.322 244 K HA 0.397 4.754 4.320 0.060 0.000 0.283 244 K C -0.436 176.336 176.600 0.287 0.000 1.042 244 K CA -0.278 56.101 56.287 0.154 0.000 0.958 244 K CB 0.852 33.431 32.500 0.130 0.000 0.984 244 K HN 0.422 nan 8.250 nan 0.000 0.473 245 V N 2.992 123.023 119.914 0.195 0.000 2.432 245 V HA 0.203 4.359 4.120 0.060 0.000 0.275 245 V C 0.896 177.116 176.094 0.210 0.000 1.043 245 V CA -0.471 61.987 62.300 0.263 0.000 0.925 245 V CB 1.136 33.094 31.823 0.225 0.000 0.985 245 V HN 0.946 nan 8.190 nan 0.000 0.466 246 G N 5.576 114.514 108.800 0.230 0.000 2.557 246 G HA2 0.566 4.563 3.960 0.060 0.000 0.292 246 G HA3 0.566 4.563 3.960 0.060 0.000 0.292 246 G C -2.755 172.236 174.900 0.152 0.000 1.237 246 G CA -1.475 43.725 45.100 0.166 0.000 0.978 246 G HN 0.573 nan 8.290 nan 0.000 0.498 247 P HA 0.077 nan 4.420 nan 0.000 0.267 247 P C -0.615 176.747 177.300 0.102 0.000 1.200 247 P CA -0.083 63.074 63.100 0.096 0.000 0.772 247 P CB 0.644 32.387 31.700 0.071 0.000 0.855 248 D N 1.923 122.379 120.400 0.093 0.000 2.316 248 D HA 0.054 4.730 4.640 0.060 0.000 0.245 248 D C 0.390 176.724 176.300 0.056 0.000 1.171 248 D CA 0.020 54.072 54.000 0.086 0.000 0.856 248 D CB 0.104 40.956 40.800 0.086 0.000 1.090 248 D HN 0.107 nan 8.370 nan 0.000 0.476 249 N N 2.519 121.245 118.700 0.044 0.000 2.398 249 N HA 0.013 4.789 4.740 0.060 0.000 0.188 249 N C -0.283 175.219 175.510 -0.014 0.000 1.122 249 N CA -0.064 52.992 53.050 0.008 0.000 0.866 249 N CB 0.135 38.616 38.487 -0.011 0.000 0.970 249 N HN 0.368 nan 8.380 nan 0.000 0.462 250 N N 1.055 119.764 118.700 0.015 0.000 2.520 250 N HA 0.080 4.856 4.740 0.060 0.000 0.273 250 N C -0.212 175.319 175.510 0.036 0.000 1.155 250 N CA 0.213 53.273 53.050 0.017 0.000 0.967 250 N CB 0.831 39.373 38.487 0.093 0.000 1.092 250 N HN 0.056 nan 8.380 nan 0.000 0.457 251 R N 1.984 122.497 120.500 0.022 0.000 2.196 251 R HA 0.070 4.447 4.340 0.060 0.000 0.340 251 R C 0.583 176.980 176.300 0.161 0.000 1.043 251 R CA -0.473 55.664 56.100 0.062 0.000 0.883 251 R CB 0.632 30.935 30.300 0.006 0.000 1.078 251 R HN 0.584 nan 8.270 nan 0.000 0.462 252 D N 2.817 123.281 120.400 0.107 0.000 3.834 252 D HA -0.317 4.359 4.640 0.060 0.000 0.470 252 D C 1.493 177.855 176.300 0.103 0.000 1.292 252 D CA 2.633 56.688 54.000 0.091 0.000 1.406 252 D CB -0.590 40.248 40.800 0.063 0.000 0.435 252 D HN 0.824 nan 8.370 nan 0.000 0.789 253 G N -1.076 107.808 108.800 0.141 0.000 2.586 253 G HA2 -0.073 3.924 3.960 0.060 0.000 0.215 253 G HA3 -0.073 3.924 3.960 0.060 0.000 0.215 253 G C 1.059 175.886 174.900 -0.122 0.000 1.128 253 G CA 0.515 45.631 45.100 0.027 0.000 0.774 253 G HN 0.322 nan 8.290 nan 0.000 0.543 254 F N -0.336 119.605 119.950 -0.016 0.000 2.746 254 F HA 0.388 4.951 4.527 0.060 0.000 0.320 254 F C 1.085 176.878 175.800 -0.012 0.000 1.097 254 F CA -0.762 57.227 58.000 -0.017 0.000 1.195 254 F CB 0.630 39.615 39.000 -0.025 0.000 1.056 254 F HN -0.171 nan 8.300 nan 0.000 0.562 255 K N 1.720 122.205 120.400 0.143 0.000 2.298 255 K HA 0.322 4.678 4.320 0.060 0.000 0.280 255 K C 0.352 176.976 176.600 0.039 0.000 1.032 255 K CA -0.243 56.094 56.287 0.084 0.000 0.958 255 K CB 0.972 33.514 32.500 0.070 0.000 0.978 255 K HN 0.058 nan 8.250 nan 0.000 0.472 256 R N 0.691 121.206 120.500 0.025 0.000 2.528 256 R HA 0.112 4.488 4.340 0.060 0.000 0.271 256 R C 0.563 176.871 176.300 0.012 0.000 1.056 256 R CA -0.389 55.711 56.100 -0.001 0.000 1.117 256 R CB 0.880 31.163 30.300 -0.029 0.000 1.085 256 R HN 0.699 nan 8.270 nan 0.000 0.530 257 T N -2.411 112.147 114.554 0.006 0.000 2.726 257 T HA -0.017 4.369 4.350 0.060 0.000 0.294 257 T C 1.185 175.907 174.700 0.037 0.000 1.013 257 T CA -0.550 61.562 62.100 0.019 0.000 0.996 257 T CB 1.012 69.886 68.868 0.010 0.000 1.016 257 T HN 0.751 nan 8.240 nan 0.000 0.529 258 E N -0.046 120.182 120.200 0.045 0.000 2.077 258 E HA -0.230 4.157 4.350 0.060 0.000 0.193 258 E C 1.985 178.625 176.600 0.068 0.000 0.989 258 E CA 1.414 57.853 56.400 0.065 0.000 0.800 258 E CB -0.120 29.612 29.700 0.054 0.000 0.746 258 E HN 0.872 nan 8.360 nan 0.000 0.452 259 E N 0.140 120.367 120.200 0.046 0.000 2.077 259 E HA -0.247 4.140 4.350 0.060 0.000 0.193 259 E C 2.205 178.832 176.600 0.044 0.000 0.989 259 E CA 1.285 57.711 56.400 0.043 0.000 0.800 259 E CB 0.033 29.748 29.700 0.026 0.000 0.746 259 E HN 0.369 nan 8.360 nan 0.000 0.452 260 Q N 0.251 120.066 119.800 0.024 0.000 2.084 260 Q HA -0.169 4.208 4.340 0.060 0.000 0.202 260 Q C 2.201 178.216 176.000 0.025 0.000 0.978 260 Q CA 1.505 57.309 55.803 0.002 0.000 0.844 260 Q CB -0.040 28.680 28.738 -0.029 0.000 0.898 260 Q HN 0.180 nan 8.270 nan 0.000 0.426 261 K N 0.404 120.840 120.400 0.062 0.000 2.147 261 K HA -0.211 4.145 4.320 0.060 0.000 0.205 261 K C 2.008 178.766 176.600 0.263 0.000 1.049 261 K CA 1.346 57.717 56.287 0.140 0.000 0.936 261 K CB -0.002 32.620 32.500 0.204 0.000 0.722 261 K HN 0.077 nan 8.250 nan 0.000 0.446 262 E N 1.730 122.057 120.200 0.212 0.000 2.072 262 E HA -0.170 4.216 4.350 0.060 0.000 0.190 262 E C 1.797 178.526 176.600 0.215 0.000 0.982 262 E CA 1.499 58.041 56.400 0.236 0.000 0.803 262 E CB 0.049 29.832 29.700 0.137 0.000 0.755 262 E HN 0.128 nan 8.360 nan 0.000 0.453 263 K N -0.068 120.414 120.400 0.138 0.000 2.097 263 K HA -0.141 4.215 4.320 0.060 0.000 0.205 263 K C 1.330 178.003 176.600 0.122 0.000 1.050 263 K CA 1.531 57.885 56.287 0.112 0.000 0.938 263 K CB -0.086 32.448 32.500 0.057 0.000 0.718 263 K HN 0.082 nan 8.250 nan 0.000 0.442 264 D N -0.070 120.384 120.400 0.090 0.000 2.149 264 D HA -0.189 4.487 4.640 0.060 0.000 0.198 264 D C 1.459 177.830 176.300 0.118 0.000 0.990 264 D CA 1.123 55.139 54.000 0.026 0.000 0.839 264 D CB -0.249 40.447 40.800 -0.174 0.000 0.948 264 D HN 0.379 nan 8.370 nan 0.000 0.460 265 W N 1.341 122.758 121.300 0.194 0.000 2.379 265 W HA -0.059 4.637 4.660 0.061 0.000 0.307 265 W C 2.556 179.049 176.519 -0.043 0.000 1.200 265 W CA 0.535 57.880 57.345 -0.001 0.000 1.297 265 W CB -0.073 29.295 29.460 -0.155 0.000 1.140 265 W HN -0.009 nan 8.180 nan 0.000 0.507 266 E N 0.310 120.680 120.200 0.283 0.000 2.058 266 E HA -0.265 4.121 4.350 0.060 0.000 0.194 266 E C 1.931 178.649 176.600 0.197 0.000 0.997 266 E CA 1.798 58.352 56.400 0.256 0.000 0.801 266 E CB -0.529 29.311 29.700 0.235 0.000 0.746 266 E HN 0.345 nan 8.360 nan 0.000 0.450 267 I N 0.878 121.537 120.570 0.148 0.000 2.252 267 I HA -0.235 3.971 4.170 0.060 0.000 0.245 267 I C 2.415 178.620 176.117 0.146 0.000 1.102 267 I CA 0.691 62.065 61.300 0.124 0.000 1.385 267 I CB -0.201 37.897 38.000 0.162 0.000 1.064 267 I HN 0.004 nan 8.210 nan 0.000 0.414 268 S N 0.452 116.252 115.700 0.167 0.000 2.383 268 S HA -0.143 4.363 4.470 0.060 0.000 0.229 268 S C 2.082 176.849 174.600 0.277 0.000 1.030 268 S CA 1.224 59.548 58.200 0.207 0.000 1.002 268 S CB -0.249 63.048 63.200 0.163 0.000 0.829 268 S HN 0.232 nan 8.310 nan 0.000 0.467 269 V N 1.753 121.791 119.914 0.206 0.000 2.379 269 V HA -0.136 4.020 4.120 0.060 0.000 0.245 269 V C 2.190 178.321 176.094 0.062 0.000 1.044 269 V CA 1.507 63.913 62.300 0.178 0.000 1.036 269 V CB -0.486 31.334 31.823 -0.004 0.000 0.664 269 V HN 0.427 nan 8.190 nan 0.000 0.453 270 K N -0.432 119.948 120.400 -0.034 0.000 2.097 270 K HA -0.131 4.226 4.320 0.060 0.000 0.206 270 K C 2.156 178.642 176.600 -0.191 0.000 1.049 270 K CA 1.522 57.620 56.287 -0.316 0.000 0.933 270 K CB -0.271 31.927 32.500 -0.503 0.000 0.717 270 K HN 0.384 nan 8.250 nan 0.000 0.442 271 M N 0.388 119.974 119.600 -0.023 0.000 2.159 271 M HA -0.168 4.349 4.480 0.060 0.000 0.263 271 M C 2.418 178.688 176.300 -0.050 0.000 1.063 271 M CA 1.601 56.926 55.300 0.041 0.000 1.110 271 M CB -0.339 32.275 32.600 0.024 0.000 1.374 271 M HN 0.226 nan 8.290 nan 0.000 0.411 272 A N 0.545 123.352 122.820 -0.022 0.000 1.902 272 A HA -0.118 4.239 4.320 0.060 0.000 0.217 272 A C 2.088 179.611 177.584 -0.101 0.000 1.181 272 A CA 1.375 53.372 52.037 -0.068 0.000 0.623 272 A CB -0.915 18.187 19.000 0.169 0.000 0.818 272 A HN 0.453 nan 8.150 nan 0.000 0.443 273 L N -0.690 120.507 121.223 -0.043 0.000 2.046 273 L HA -0.171 4.205 4.340 0.060 0.000 0.208 273 L C 2.494 179.254 176.870 -0.183 0.000 1.077 273 L CA 1.284 56.084 54.840 -0.067 0.000 0.747 273 L CB -0.578 41.443 42.059 -0.062 0.000 0.896 273 L HN 0.358 nan 8.230 nan 0.000 0.432 274 I N -0.022 120.378 120.570 -0.283 0.000 2.226 274 I HA -0.265 3.941 4.170 0.060 0.000 0.245 274 I C 2.835 178.694 176.117 -0.431 0.000 1.100 274 I CA 1.135 62.165 61.300 -0.450 0.000 1.374 274 I CB -0.453 37.056 38.000 -0.820 0.000 1.057 274 I HN 0.192 nan 8.210 nan 0.000 0.413 275 A N 0.701 123.335 122.820 -0.310 0.000 1.877 275 A HA -0.250 4.106 4.320 0.060 0.000 0.216 275 A C 2.469 179.912 177.584 -0.236 0.000 1.186 275 A CA 1.749 53.704 52.037 -0.137 0.000 0.620 275 A CB -0.654 18.184 19.000 -0.269 0.000 0.822 275 A HN 0.332 nan 8.150 nan 0.000 0.443 276 R N -0.462 119.817 120.500 -0.368 0.000 2.081 276 R HA -0.162 4.214 4.340 0.060 0.000 0.235 276 R C 1.377 177.485 176.300 -0.320 0.000 1.131 276 R CA 1.801 57.599 56.100 -0.503 0.000 0.960 276 R CB -0.378 29.554 30.300 -0.612 0.000 0.856 276 R HN 0.450 nan 8.270 nan 0.000 0.436 277 D N 0.667 120.929 120.400 -0.230 0.000 2.178 277 D HA -0.161 4.515 4.640 0.060 0.000 0.201 277 D C 1.955 178.180 176.300 -0.126 0.000 0.980 277 D CA 0.942 54.849 54.000 -0.155 0.000 0.842 277 D CB -0.110 40.609 40.800 -0.136 0.000 0.948 277 D HN 0.284 nan 8.370 nan 0.000 0.472 278 L N -0.160 120.981 121.223 -0.137 0.000 2.093 278 L HA -0.089 4.287 4.340 0.060 0.000 0.208 278 L C 2.517 179.357 176.870 -0.049 0.000 1.085 278 L CA 0.735 55.526 54.840 -0.082 0.000 0.755 278 L CB -0.184 41.843 42.059 -0.054 0.000 0.904 278 L HN 0.025 nan 8.230 nan 0.000 0.435 279 M N -0.879 118.685 119.600 -0.060 0.000 2.123 279 M HA -0.115 4.401 4.480 0.060 0.000 0.263 279 M C 1.699 178.019 176.300 0.033 0.000 1.069 279 M CA 1.607 56.900 55.300 -0.011 0.000 1.133 279 M CB -0.072 32.524 32.600 -0.007 0.000 1.356 279 M HN 0.255 nan 8.290 nan 0.000 0.415 280 V N -3.592 116.315 119.914 -0.013 0.000 3.346 280 V HA 0.592 4.748 4.120 0.060 0.000 0.309 280 V C 0.551 176.635 176.094 -0.016 0.000 1.457 280 V CA -0.037 62.270 62.300 0.012 0.000 1.069 280 V CB -0.703 31.125 31.823 0.010 0.000 0.944 280 V HN 0.588 nan 8.190 nan 0.000 0.449 281 G N 1.112 109.893 108.800 -0.032 0.000 2.828 281 G HA2 -0.090 3.906 3.960 0.060 0.000 0.463 281 G HA3 -0.090 3.906 3.960 0.060 0.000 0.463 281 G C -0.695 174.184 174.900 -0.035 0.000 1.394 281 G CA 0.102 45.186 45.100 -0.027 0.000 0.862 281 G HN 1.042 nan 8.290 nan 0.000 0.540 282 N N -0.596 118.092 118.700 -0.020 0.000 2.697 282 N HA 0.276 5.052 4.740 0.060 0.000 0.271 282 N C 0.717 176.228 175.510 0.002 0.000 1.149 282 N CA -0.383 52.659 53.050 -0.014 0.000 0.939 282 N CB 1.759 40.234 38.487 -0.019 0.000 1.534 282 N HN 0.651 nan 8.380 nan 0.000 0.556 283 K N 2.585 122.988 120.400 0.004 0.000 2.211 283 K HA -0.073 4.283 4.320 0.060 0.000 0.204 283 K C 1.477 178.087 176.600 0.016 0.000 1.047 283 K CA 1.622 57.915 56.287 0.010 0.000 0.935 283 K CB 0.172 32.676 32.500 0.007 0.000 0.728 283 K HN 0.401 nan 8.250 nan 0.000 0.452 284 K N 0.532 120.942 120.400 0.017 0.000 2.152 284 K HA -0.037 4.320 4.320 0.060 0.000 0.206 284 K C 1.694 178.313 176.600 0.032 0.000 1.048 284 K CA 1.385 57.685 56.287 0.022 0.000 0.933 284 K CB -0.275 32.239 32.500 0.024 0.000 0.721 284 K HN 0.256 nan 8.250 nan 0.000 0.447 285 L N 0.252 121.496 121.223 0.035 0.000 2.141 285 L HA -0.123 4.253 4.340 0.060 0.000 0.209 285 L C 2.515 179.449 176.870 0.106 0.000 1.094 285 L CA 1.595 56.479 54.840 0.073 0.000 0.763 285 L CB -0.459 41.627 42.059 0.046 0.000 0.908 285 L HN 0.402 nan 8.230 nan 0.000 0.437 286 E N 0.797 121.032 120.200 0.058 0.000 2.077 286 E HA -0.239 4.148 4.350 0.060 0.000 0.193 286 E C 1.894 178.506 176.600 0.019 0.000 0.989 286 E CA 1.330 57.752 56.400 0.037 0.000 0.800 286 E CB 0.077 29.789 29.700 0.020 0.000 0.746 286 E HN 0.515 nan 8.360 nan 0.000 0.452 287 E N 0.010 120.222 120.200 0.020 0.000 2.204 287 E HA -0.180 4.206 4.350 0.060 0.000 0.195 287 E C 1.938 178.542 176.600 0.007 0.000 0.990 287 E CA 1.079 57.484 56.400 0.008 0.000 0.821 287 E CB -0.138 29.569 29.700 0.011 0.000 0.750 287 E HN 0.433 nan 8.360 nan 0.000 0.477 288 M N -0.541 119.084 119.600 0.041 0.000 2.595 288 M HA 0.087 4.603 4.480 0.060 0.000 0.248 288 M C 1.052 177.334 176.300 -0.030 0.000 1.119 288 M CA 0.769 56.107 55.300 0.065 0.000 1.079 288 M CB 0.645 33.349 32.600 0.172 0.000 1.472 288 M HN 0.310 nan 8.290 nan 0.000 0.501 289 G N 0.036 108.777 108.800 -0.098 0.000 2.134 289 G HA2 -0.258 3.738 3.960 0.060 0.000 0.209 289 G HA3 -0.258 3.738 3.960 0.060 0.000 0.209 289 G C -0.363 174.246 174.900 -0.485 0.000 0.993 289 G CA -0.583 44.345 45.100 -0.287 0.000 0.669 289 G HN 0.528 nan 8.290 nan 0.000 0.519 290 Y N 0.818 121.099 120.300 -0.033 0.000 2.726 290 Y HA 0.477 5.063 4.550 0.060 0.000 0.367 290 Y C 1.879 177.764 175.900 -0.025 0.000 1.038 290 Y CA -0.060 58.022 58.100 -0.031 0.000 1.174 290 Y CB 0.810 39.245 38.460 -0.042 0.000 1.265 290 Y HN 0.138 nan 8.280 nan 0.000 0.622 291 G N 0.246 109.073 108.800 0.045 0.000 2.440 291 G HA2 -0.295 3.702 3.960 0.060 0.000 0.218 291 G HA3 -0.295 3.702 3.960 0.060 0.000 0.218 291 G C 1.497 176.423 174.900 0.043 0.000 1.154 291 G CA 1.105 46.225 45.100 0.033 0.000 0.767 291 G HN 0.578 nan 8.290 nan 0.000 0.552 292 E N 0.327 120.557 120.200 0.050 0.000 2.072 292 E HA -0.137 4.249 4.350 0.060 0.000 0.191 292 E C 2.346 178.972 176.600 0.045 0.000 0.985 292 E CA 1.260 57.686 56.400 0.044 0.000 0.801 292 E CB -0.046 29.681 29.700 0.045 0.000 0.750 292 E HN 0.420 nan 8.360 nan 0.000 0.452 293 E N 0.508 120.747 120.200 0.065 0.000 2.153 293 E HA -0.135 4.252 4.350 0.060 0.000 0.194 293 E C 1.826 178.435 176.600 0.016 0.000 0.988 293 E CA 1.139 57.558 56.400 0.031 0.000 0.811 293 E CB -0.274 29.439 29.700 0.022 0.000 0.746 293 E HN 0.399 nan 8.360 nan 0.000 0.466 294 A N 0.596 123.438 122.820 0.037 0.000 2.024 294 A HA -0.162 4.195 4.320 0.060 0.000 0.220 294 A C 2.076 179.666 177.584 0.011 0.000 1.164 294 A CA 1.026 53.076 52.037 0.022 0.000 0.643 294 A CB -0.611 18.408 19.000 0.033 0.000 0.806 294 A HN 0.211 nan 8.150 nan 0.000 0.451 295 L N -1.301 119.931 121.223 0.015 0.000 2.093 295 L HA 0.117 4.493 4.340 0.060 0.000 0.208 295 L C 1.554 178.431 176.870 0.011 0.000 1.085 295 L CA 0.650 55.499 54.840 0.014 0.000 0.755 295 L CB -1.198 40.873 42.059 0.019 0.000 0.904 295 L HN 0.658 nan 8.230 nan 0.000 0.435 296 G N -0.173 108.629 108.800 0.003 0.000 2.795 296 G HA2 -0.216 3.781 3.960 0.060 0.000 0.664 296 G HA3 -0.216 3.781 3.960 0.060 0.000 0.664 296 G C -0.053 174.853 174.900 0.011 0.000 1.381 296 G CA -0.481 44.619 45.100 -0.001 0.000 0.853 296 G HN 0.160 nan 8.290 nan 0.000 0.545 297 R N 0.576 121.081 120.500 0.009 0.000 2.468 297 R HA 0.173 4.549 4.340 0.060 0.000 0.280 297 R C 1.020 177.334 176.300 0.024 0.000 0.963 297 R CA -0.048 56.055 56.100 0.004 0.000 1.083 297 R CB -0.788 29.495 30.300 -0.028 0.000 1.200 297 R HN 0.993 nan 8.270 nan 0.000 0.541 298 N N 1.232 119.976 118.700 0.074 0.000 2.714 298 N HA -0.219 4.557 4.740 0.060 0.000 0.252 298 N C -1.151 174.424 175.510 0.109 0.000 1.014 298 N CA 0.833 53.973 53.050 0.150 0.000 0.735 298 N CB -0.579 37.973 38.487 0.109 0.000 0.924 298 N HN 0.436 nan 8.380 nan 0.000 0.540 299 A N 0.499 123.380 122.820 0.102 0.000 2.260 299 A HA 0.547 4.903 4.320 0.060 0.000 0.308 299 A C 1.207 178.823 177.584 0.053 0.000 1.254 299 A CA -0.594 51.446 52.037 0.006 0.000 0.874 299 A CB 0.545 19.505 19.000 -0.067 0.000 1.153 299 A HN 0.512 nan 8.150 nan 0.000 0.527 300 I N 2.731 123.208 120.570 -0.155 0.000 3.793 300 I HA 0.238 4.444 4.170 0.060 0.000 0.315 300 I C -0.233 175.863 176.117 -0.035 0.000 1.275 300 I CA 0.460 61.627 61.300 -0.221 0.000 1.214 300 I CB 0.214 37.895 38.000 -0.533 0.000 1.018 300 I HN 0.439 nan 8.210 nan 0.000 0.439 301 V N 0.355 120.259 119.914 -0.015 0.000 3.098 301 V HA 0.816 4.972 4.120 0.060 0.000 0.294 301 V C -1.488 174.484 176.094 -0.203 0.000 1.351 301 V CA 0.087 62.397 62.300 0.016 0.000 0.999 301 V CB 1.825 33.742 31.823 0.157 0.000 1.104 301 V HN 0.086 nan 8.190 nan 0.000 0.438 302 A N 3.446 126.099 122.820 -0.279 0.000 2.568 302 A HA 1.071 5.427 4.320 0.060 0.000 0.291 302 A C -0.285 176.863 177.584 -0.727 0.000 1.159 302 A CA -0.220 51.404 52.037 -0.690 0.000 0.679 302 A CB 1.707 20.508 19.000 -0.332 0.000 1.285 302 A HN 2.210 nan 8.150 nan 0.000 0.428 303 G N -1.299 107.024 108.800 -0.796 0.000 2.690 303 G HA2 0.632 4.628 3.960 0.060 0.000 0.293 303 G HA3 0.632 4.628 3.960 0.060 0.000 0.293 303 G C -2.042 172.536 174.900 -0.536 0.000 1.399 303 G CA -0.418 44.294 45.100 -0.647 0.000 0.890 303 G HN 1.213 nan 8.290 nan 0.000 0.485 304 F N 1.095 120.694 119.950 -0.586 0.000 2.499 304 F HA 0.414 4.978 4.527 0.062 0.000 0.333 304 F C 1.313 176.978 175.800 -0.225 0.000 1.138 304 F CA -0.830 56.968 58.000 -0.336 0.000 0.945 304 F CB 2.309 41.214 39.000 -0.157 0.000 1.181 304 F HN 0.611 nan 8.300 nan 0.000 0.435 305 Q N 4.583 123.986 119.800 -0.661 0.000 1.985 305 Q HA 0.033 4.409 4.340 0.060 0.000 0.207 305 Q C 1.638 177.403 176.000 -0.392 0.000 0.996 305 Q CA 2.539 58.082 55.803 -0.433 0.000 0.851 305 Q CB -0.380 28.145 28.738 -0.354 0.000 0.921 305 Q HN 1.134 nan 8.270 nan 0.000 0.418 306 G N 0.121 108.500 108.800 -0.702 0.000 3.377 306 G HA2 -0.388 3.608 3.960 0.060 0.000 0.304 306 G HA3 -0.388 3.608 3.960 0.060 0.000 0.304 306 G C -0.455 174.509 174.900 0.107 0.000 1.366 306 G CA 0.438 45.459 45.100 -0.131 0.000 1.020 306 G HN 0.540 nan 8.290 nan 0.000 0.621 307 Q N 0.859 120.740 119.800 0.134 0.000 2.364 307 Q HA 0.525 4.902 4.340 0.060 0.000 0.267 307 Q C 1.367 177.398 176.000 0.052 0.000 0.999 307 Q CA -0.281 55.596 55.803 0.124 0.000 0.886 307 Q CB 0.908 29.700 28.738 0.090 0.000 1.243 307 Q HN 0.448 nan 8.270 nan 0.000 0.415 308 R N 1.595 122.128 120.500 0.055 0.000 2.175 308 R HA -0.033 4.344 4.340 0.060 0.000 0.202 308 R C 1.668 178.037 176.300 0.115 0.000 1.018 308 R CA 0.638 56.783 56.100 0.076 0.000 1.029 308 R CB 0.233 30.559 30.300 0.043 0.000 0.959 308 R HN 0.669 nan 8.270 nan 0.000 0.480 309 Q N -0.136 119.730 119.800 0.111 0.000 2.077 309 Q HA -0.192 4.184 4.340 0.060 0.000 0.206 309 Q C 1.649 177.793 176.000 0.239 0.000 0.989 309 Q CA 1.800 57.686 55.803 0.139 0.000 0.853 309 Q CB -0.366 28.443 28.738 0.118 0.000 0.907 309 Q HN 0.410 nan 8.270 nan 0.000 0.418 310 W N 0.928 122.302 121.300 0.124 0.000 2.407 310 W HA -0.127 4.569 4.660 0.061 0.000 0.305 310 W C 1.703 178.425 176.519 0.339 0.000 1.196 310 W CA 2.152 59.659 57.345 0.270 0.000 1.311 310 W CB -0.498 29.047 29.460 0.142 0.000 1.135 310 W HN 0.325 nan 8.180 nan 0.000 0.514 311 T N -1.534 113.283 114.554 0.440 0.000 3.007 311 T HA -0.153 4.233 4.350 0.060 0.000 0.270 311 T C 1.078 175.898 174.700 0.200 0.000 1.107 311 T CA 1.426 63.747 62.100 0.369 0.000 1.118 311 T CB -0.510 68.675 68.868 0.530 0.000 0.889 311 T HN -0.112 nan 8.240 nan 0.000 0.506 312 D N -0.334 120.152 120.400 0.142 0.000 2.348 312 D HA 0.063 4.740 4.640 0.060 0.000 0.216 312 D C 0.977 177.313 176.300 0.059 0.000 0.970 312 D CA 0.686 54.738 54.000 0.087 0.000 0.889 312 D CB -0.000 40.838 40.800 0.064 0.000 0.912 312 D HN 0.656 nan 8.370 nan 0.000 0.524 313 Y N -1.727 118.436 120.300 -0.227 0.000 2.731 313 Y HA 0.173 4.760 4.550 0.060 0.000 0.269 313 Y C -0.075 175.429 175.900 -0.659 0.000 1.156 313 Y CA -0.294 57.517 58.100 -0.482 0.000 1.191 313 Y CB 0.671 38.716 38.460 -0.691 0.000 1.382 313 Y HN -0.301 nan 8.280 nan 0.000 0.477 314 F N 1.793 121.449 119.950 -0.489 0.000 2.457 314 F HA 0.511 5.074 4.527 0.060 0.000 0.330 314 F C -2.217 173.431 175.800 -0.254 0.000 1.069 314 F CA -2.911 54.718 58.000 -0.619 0.000 1.009 314 F CB 0.086 38.279 39.000 -1.345 0.000 1.276 314 F HN -0.221 nan 8.300 nan 0.000 0.492 315 P HA 0.049 nan 4.420 nan 0.000 0.268 315 P C -0.900 176.606 177.300 0.344 0.000 1.205 315 P CA -0.196 62.993 63.100 0.148 0.000 0.771 315 P CB 0.273 32.040 31.700 0.111 0.000 0.858 316 N N 1.248 120.059 118.700 0.186 0.000 2.288 316 N HA 0.067 4.843 4.740 0.060 0.000 0.237 316 N C 1.176 176.762 175.510 0.127 0.000 1.311 316 N CA -0.002 53.172 53.050 0.207 0.000 0.909 316 N CB -0.573 37.812 38.487 -0.170 0.000 1.167 316 N HN 0.400 nan 8.380 nan 0.000 0.476 317 G N -1.474 107.375 108.800 0.081 0.000 3.181 317 G HA2 -0.056 3.941 3.960 0.060 0.000 0.219 317 G HA3 -0.056 3.941 3.960 0.060 0.000 0.219 317 G C 0.473 175.321 174.900 -0.085 0.000 1.182 317 G CA -0.195 44.850 45.100 -0.093 0.000 0.791 317 G HN 0.560 nan 8.290 nan 0.000 0.537 318 D N 0.728 121.075 120.400 -0.089 0.000 2.106 318 D HA -0.198 4.478 4.640 0.060 0.000 0.191 318 D C 1.779 178.114 176.300 0.058 0.000 0.997 318 D CA 0.811 54.766 54.000 -0.075 0.000 0.834 318 D CB -0.307 40.430 40.800 -0.105 0.000 0.956 318 D HN 0.369 nan 8.370 nan 0.000 0.448 319 F N 0.747 120.715 119.950 0.030 0.000 2.102 319 F HA -0.160 4.403 4.527 0.061 0.000 0.298 319 F C 2.470 178.302 175.800 0.053 0.000 1.105 319 F CA 1.353 59.434 58.000 0.135 0.000 1.239 319 F CB -0.158 38.948 39.000 0.178 0.000 0.991 319 F HN -0.138 nan 8.300 nan 0.000 0.474 320 M N 0.363 119.931 119.600 -0.054 0.000 2.080 320 M HA -0.261 4.255 4.480 0.060 0.000 0.260 320 M C 1.903 177.965 176.300 -0.397 0.000 1.068 320 M CA 2.297 57.433 55.300 -0.273 0.000 1.109 320 M CB -0.418 31.982 32.600 -0.334 0.000 1.342 320 M HN 0.190 nan 8.290 nan 0.000 0.405 321 E N -0.472 119.573 120.200 -0.257 0.000 2.150 321 E HA -0.143 4.243 4.350 0.060 0.000 0.193 321 E C 1.827 178.342 176.600 -0.142 0.000 0.985 321 E CA 1.837 58.156 56.400 -0.135 0.000 0.814 321 E CB -0.085 29.589 29.700 -0.043 0.000 0.752 321 E HN 0.583 nan 8.360 nan 0.000 0.466 322 T N 0.954 115.415 114.554 -0.155 0.000 2.732 322 T HA -0.118 4.268 4.350 0.060 0.000 0.261 322 T C 1.897 176.471 174.700 -0.210 0.000 1.040 322 T CA 0.790 62.827 62.100 -0.105 0.000 1.145 322 T CB -0.173 68.709 68.868 0.023 0.000 0.866 322 T HN 0.041 nan 8.240 nan 0.000 0.427 323 I N 0.827 121.157 120.570 -0.400 0.000 2.252 323 I HA -0.047 4.159 4.170 0.060 0.000 0.245 323 I C 1.855 177.733 176.117 -0.399 0.000 1.102 323 I CA 1.008 62.027 61.300 -0.469 0.000 1.385 323 I CB -0.391 37.207 38.000 -0.670 0.000 1.064 323 I HN 0.082 nan 8.210 nan 0.000 0.414 324 L N 0.718 121.724 121.223 -0.362 0.000 2.042 324 L HA -0.242 4.134 4.340 0.060 0.000 0.210 324 L C 2.130 178.917 176.870 -0.138 0.000 1.076 324 L CA 1.729 56.419 54.840 -0.250 0.000 0.749 324 L CB -1.170 40.648 42.059 -0.402 0.000 0.893 324 L HN 0.326 nan 8.230 nan 0.000 0.432 325 N N -1.148 117.468 118.700 -0.139 0.000 2.494 325 N HA 0.001 4.778 4.740 0.060 0.000 0.182 325 N C 0.629 176.049 175.510 -0.150 0.000 1.076 325 N CA 0.186 53.178 53.050 -0.097 0.000 0.908 325 N CB 0.126 38.603 38.487 -0.016 0.000 0.967 325 N HN 0.249 nan 8.380 nan 0.000 0.449 326 S N -0.021 115.533 115.700 -0.243 0.000 2.614 326 S HA 0.094 4.601 4.470 0.060 0.000 0.265 326 S C 1.233 175.634 174.600 -0.332 0.000 1.303 326 S CA -0.599 57.393 58.200 -0.347 0.000 1.000 326 S CB 1.198 64.020 63.200 -0.630 0.000 0.935 326 S HN 0.330 nan 8.310 nan 0.000 0.551 327 S N 0.256 115.806 115.700 -0.251 0.000 2.660 327 S HA 0.370 4.876 4.470 0.060 0.000 0.227 327 S C -0.103 174.534 174.600 0.062 0.000 0.948 327 S CA -0.550 57.629 58.200 -0.036 0.000 0.948 327 S CB -0.930 62.369 63.200 0.165 0.000 0.779 327 S HN 0.643 nan 8.310 nan 0.000 0.487 328 F N -1.181 118.688 119.950 -0.134 0.000 2.770 328 F HA 0.761 5.325 4.527 0.062 0.000 0.313 328 F C -1.423 174.176 175.800 -0.335 0.000 1.154 328 F CA -1.132 56.757 58.000 -0.184 0.000 0.923 328 F CB 0.264 39.231 39.000 -0.054 0.000 1.301 328 F HN 0.122 nan 8.300 nan 0.000 0.449 329 D N 0.044 120.234 120.400 -0.350 0.000 3.145 329 D HA 0.200 4.876 4.640 0.060 0.000 0.345 329 D C 0.075 175.569 176.300 -1.342 0.000 1.391 329 D CA -0.326 53.055 54.000 -1.032 0.000 0.930 329 D CB -0.190 39.687 40.800 -1.539 0.000 1.451 329 D HN 0.722 nan 8.370 nan 0.000 0.555 330 W N -0.288 120.145 121.300 -1.446 0.000 2.538 330 W HA 0.215 4.911 4.660 0.060 0.000 0.254 330 W C 0.530 176.738 176.519 -0.520 0.000 1.249 330 W CA 0.460 57.037 57.345 -1.279 0.000 1.253 330 W CB -0.853 28.186 29.460 -0.702 0.000 1.130 330 W HN 0.081 nan 8.180 nan 0.000 0.618 331 N N 0.597 118.983 118.700 -0.523 0.000 2.230 331 N HA 0.288 5.065 4.740 0.060 0.000 0.202 331 N C 0.944 176.352 175.510 -0.169 0.000 1.119 331 N CA 1.178 54.097 53.050 -0.218 0.000 0.851 331 N CB 0.444 38.806 38.487 -0.207 0.000 0.990 331 N HN 0.309 nan 8.380 nan 0.000 0.497 332 G N 1.639 110.321 108.800 -0.196 0.000 2.610 332 G HA2 -0.232 3.764 3.960 0.060 0.000 0.304 332 G HA3 -0.232 3.764 3.960 0.060 0.000 0.304 332 G C -0.741 174.143 174.900 -0.028 0.000 1.309 332 G CA -0.698 44.365 45.100 -0.062 0.000 0.906 332 G HN 0.365 nan 8.290 nan 0.000 0.521 333 K N -0.124 120.314 120.400 0.064 0.000 2.436 333 K HA 0.567 4.923 4.320 0.060 0.000 0.275 333 K C 0.543 177.168 176.600 0.042 0.000 0.999 333 K CA 0.500 56.876 56.287 0.147 0.000 0.980 333 K CB 0.670 33.312 32.500 0.238 0.000 0.919 333 K HN 1.160 nan 8.250 nan 0.000 0.484 334 R N -0.208 120.192 120.500 -0.167 0.000 2.728 334 R HA 0.524 4.900 4.340 0.060 0.000 0.274 334 R C -1.615 174.052 176.300 -1.055 0.000 1.030 334 R CA -0.984 54.692 56.100 -0.707 0.000 0.876 334 R CB 0.791 30.831 30.300 -0.434 0.000 1.259 334 R HN 0.625 nan 8.270 nan 0.000 0.468 335 A N 1.609 123.661 122.820 -1.279 0.000 2.462 335 A HA 0.493 4.849 4.320 0.060 0.000 0.243 335 A C -2.141 175.108 177.584 -0.557 0.000 1.076 335 A CA -1.228 50.440 52.037 -0.615 0.000 0.773 335 A CB -0.274 18.658 19.000 -0.114 0.000 1.010 335 A HN 0.536 nan 8.150 nan 0.000 0.493 336 P HA 0.208 nan 4.420 nan 0.000 0.271 336 P C -1.138 175.772 177.300 -0.650 0.000 1.233 336 P CA 0.361 63.188 63.100 -0.456 0.000 0.789 336 P CB 0.201 31.693 31.700 -0.347 0.000 0.951 337 Y N 0.565 120.703 120.300 -0.271 0.000 2.388 337 Y HA 0.254 4.840 4.550 0.059 0.000 0.328 337 Y C 0.277 176.097 175.900 -0.133 0.000 0.963 337 Y CA -0.829 57.154 58.100 -0.194 0.000 1.240 337 Y CB 0.399 38.760 38.460 -0.165 0.000 1.118 337 Y HN 0.121 nan 8.280 nan 0.000 0.484 338 I N 4.887 125.424 120.570 -0.054 0.000 2.671 338 I HA -0.098 4.108 4.170 0.060 0.000 0.285 338 I C -0.360 175.859 176.117 0.171 0.000 1.148 338 I CA 0.430 61.730 61.300 -0.000 0.000 1.386 338 I CB -1.159 36.808 38.000 -0.055 0.000 1.406 338 I HN 0.465 nan 8.210 nan 0.000 0.540 339 F N 5.415 125.363 119.950 -0.003 0.000 2.562 339 F HA 0.635 5.201 4.527 0.065 0.000 0.319 339 F C -0.024 175.801 175.800 0.041 0.000 1.154 339 F CA -0.677 57.323 58.000 -0.001 0.000 0.931 339 F CB 1.487 40.454 39.000 -0.055 0.000 1.198 339 F HN 0.508 nan 8.300 nan 0.000 0.444 340 A N 4.170 126.875 122.820 -0.192 0.000 2.301 340 A HA 0.556 4.912 4.320 0.060 0.000 0.298 340 A C 0.042 177.474 177.584 -0.253 0.000 1.185 340 A CA -0.319 51.715 52.037 -0.005 0.000 0.830 340 A CB 0.293 19.401 19.000 0.180 0.000 1.112 340 A HN 0.707 nan 8.150 nan 0.000 0.508 341 T N 1.936 116.097 114.554 -0.656 0.000 2.926 341 T HA 0.262 4.648 4.350 0.060 0.000 0.307 341 T C 0.501 175.000 174.700 -0.336 0.000 1.059 341 T CA 0.592 62.278 62.100 -0.690 0.000 1.122 341 T CB 0.180 68.250 68.868 -1.330 0.000 0.972 341 T HN 0.814 nan 8.240 nan 0.000 0.545 342 E N 1.173 121.280 120.200 -0.154 0.000 2.660 342 E HA -0.295 4.091 4.350 0.060 0.000 0.260 342 E C 0.357 176.953 176.600 -0.007 0.000 1.122 342 E CA 0.404 56.782 56.400 -0.035 0.000 0.755 342 E CB -1.315 28.427 29.700 0.069 0.000 1.345 342 E HN 0.726 nan 8.360 nan 0.000 0.421 343 N N 0.609 119.276 118.700 -0.055 0.000 2.696 343 N HA -0.204 4.572 4.740 0.060 0.000 0.249 343 N C -0.937 174.623 175.510 0.083 0.000 1.090 343 N CA 1.405 54.447 53.050 -0.014 0.000 0.716 343 N CB -0.538 37.919 38.487 -0.051 0.000 1.020 343 N HN 0.438 nan 8.380 nan 0.000 0.548 344 D N 0.260 120.748 120.400 0.146 0.000 2.455 344 D HA 0.094 4.771 4.640 0.060 0.000 0.234 344 D C 1.374 177.744 176.300 0.117 0.000 1.224 344 D CA -0.026 54.083 54.000 0.183 0.000 0.999 344 D CB -0.413 40.617 40.800 0.382 0.000 1.072 344 D HN 0.581 nan 8.370 nan 0.000 0.514 345 N N 3.259 121.961 118.700 0.005 0.000 2.289 345 N HA -0.178 4.598 4.740 0.060 0.000 0.184 345 N C 1.659 177.096 175.510 -0.122 0.000 1.016 345 N CA 0.922 53.851 53.050 -0.202 0.000 0.872 345 N CB -0.242 37.847 38.487 -0.663 0.000 0.973 345 N HN 0.402 nan 8.380 nan 0.000 0.433 346 L N -0.826 120.333 121.223 -0.106 0.000 2.156 346 L HA 0.003 4.379 4.340 0.060 0.000 0.208 346 L C 1.873 178.643 176.870 -0.168 0.000 1.095 346 L CA 0.920 55.649 54.840 -0.186 0.000 0.770 346 L CB -0.487 41.442 42.059 -0.217 0.000 0.914 346 L HN 0.266 nan 8.230 nan 0.000 0.439 347 N N 0.252 118.893 118.700 -0.097 0.000 2.300 347 N HA -0.081 4.696 4.740 0.060 0.000 0.179 347 N C 1.838 177.280 175.510 -0.113 0.000 1.016 347 N CA 1.053 54.001 53.050 -0.170 0.000 0.876 347 N CB -0.017 38.256 38.487 -0.357 0.000 0.979 347 N HN 0.192 nan 8.380 nan 0.000 0.432 348 G N 0.690 109.494 108.800 0.006 0.000 2.418 348 G HA2 -0.164 3.832 3.960 0.060 0.000 0.217 348 G HA3 -0.164 3.832 3.960 0.060 0.000 0.217 348 G C 1.312 176.206 174.900 -0.010 0.000 1.158 348 G CA 0.481 45.630 45.100 0.082 0.000 0.771 348 G HN 0.218 nan 8.290 nan 0.000 0.545 349 I N 1.473 121.971 120.570 -0.120 0.000 2.439 349 I HA -0.059 4.147 4.170 0.060 0.000 0.251 349 I C 2.831 178.578 176.117 -0.617 0.000 1.139 349 I CA 0.920 62.020 61.300 -0.334 0.000 1.438 349 I CB -0.938 36.837 38.000 -0.375 0.000 1.085 349 I HN 0.099 nan 8.210 nan 0.000 0.427 350 S N 0.837 116.287 115.700 -0.417 0.000 2.368 350 S HA -0.168 4.338 4.470 0.060 0.000 0.225 350 S C 2.039 176.572 174.600 -0.111 0.000 1.030 350 S CA 1.411 59.439 58.200 -0.287 0.000 0.999 350 S CB -0.217 62.892 63.200 -0.151 0.000 0.844 350 S HN 0.377 nan 8.310 nan 0.000 0.459 351 M N 0.368 119.923 119.600 -0.075 0.000 2.132 351 M HA -0.049 4.467 4.480 0.060 0.000 0.263 351 M C 2.185 178.548 176.300 0.105 0.000 1.065 351 M CA 1.065 56.384 55.300 0.030 0.000 1.122 351 M CB -0.439 32.185 32.600 0.040 0.000 1.365 351 M HN 0.235 nan 8.290 nan 0.000 0.411 352 L N 0.129 121.386 121.223 0.056 0.000 2.042 352 L HA -0.152 4.225 4.340 0.060 0.000 0.210 352 L C 2.028 179.081 176.870 0.304 0.000 1.076 352 L CA 1.896 56.836 54.840 0.166 0.000 0.749 352 L CB -0.675 41.443 42.059 0.098 0.000 0.893 352 L HN 0.221 nan 8.230 nan 0.000 0.432 353 F N -0.710 119.305 119.950 0.108 0.000 2.069 353 F HA -0.223 4.338 4.527 0.057 0.000 0.298 353 F C 2.382 178.227 175.800 0.076 0.000 1.113 353 F CA 0.644 58.688 58.000 0.074 0.000 1.214 353 F CB -0.940 38.089 39.000 0.049 0.000 0.978 353 F HN 0.283 nan 8.300 nan 0.000 0.474 354 G N -1.138 107.841 108.800 0.300 0.000 2.422 354 G HA2 -0.331 3.666 3.960 0.060 0.000 0.218 354 G HA3 -0.331 3.666 3.960 0.060 0.000 0.218 354 G C 1.340 176.356 174.900 0.193 0.000 1.146 354 G CA 0.715 45.935 45.100 0.201 0.000 0.769 354 G HN 0.445 nan 8.290 nan 0.000 0.547 355 Y N 0.999 121.373 120.300 0.122 0.000 2.163 355 Y HA 0.003 4.589 4.550 0.059 0.000 0.288 355 Y C 2.510 178.488 175.900 0.130 0.000 1.136 355 Y CA 1.282 59.449 58.100 0.112 0.000 1.147 355 Y CB -0.141 38.372 38.460 0.088 0.000 0.987 355 Y HN 0.079 nan 8.280 nan 0.000 0.509 356 L N 0.014 121.245 121.223 0.014 0.000 2.275 356 L HA -0.193 4.183 4.340 0.060 0.000 0.215 356 L C 1.909 178.746 176.870 -0.055 0.000 1.119 356 L CA 0.829 55.634 54.840 -0.058 0.000 0.790 356 L CB -0.341 41.782 42.059 0.105 0.000 0.919 356 L HN 0.365 nan 8.230 nan 0.000 0.443 357 L N -1.124 120.089 121.223 -0.017 0.000 2.529 357 L HA 0.002 4.378 4.340 0.060 0.000 0.223 357 L C 2.051 178.912 176.870 -0.014 0.000 1.113 357 L CA 1.012 55.842 54.840 -0.017 0.000 0.861 357 L CB -0.142 41.918 42.059 0.001 0.000 1.012 357 L HN 0.379 nan 8.230 nan 0.000 0.461 358 T N -7.043 107.490 114.554 -0.033 0.000 2.992 358 T HA 0.133 4.519 4.350 0.060 0.000 0.255 358 T C 0.812 175.490 174.700 -0.037 0.000 0.938 358 T CA 0.002 62.101 62.100 -0.001 0.000 0.895 358 T CB 0.268 69.171 68.868 0.058 0.000 1.221 358 T HN 0.086 nan 8.240 nan 0.000 0.512 359 N N 1.986 120.562 118.700 -0.207 0.000 2.800 359 N HA -0.126 4.651 4.740 0.060 0.000 0.250 359 N C -0.048 175.484 175.510 0.037 0.000 1.078 359 N CA 1.664 54.572 53.050 -0.238 0.000 0.804 359 N CB -2.013 36.518 38.487 0.073 0.000 1.135 359 N HN 0.952 nan 8.380 nan 0.000 0.565 360 T N -3.037 111.586 114.554 0.116 0.000 2.918 360 T HA 0.800 5.186 4.350 0.060 0.000 0.286 360 T C 0.462 175.361 174.700 0.330 0.000 1.026 360 T CA -0.265 61.955 62.100 0.201 0.000 1.031 360 T CB 2.477 71.423 68.868 0.130 0.000 1.046 360 T HN 0.368 nan 8.240 nan 0.000 0.479 361 A N 2.839 125.787 122.820 0.214 0.000 2.531 361 A HA 0.421 4.777 4.320 0.060 0.000 0.236 361 A C 0.388 178.057 177.584 0.142 0.000 1.062 361 A CA -0.282 51.837 52.037 0.137 0.000 0.760 361 A CB -0.079 18.951 19.000 0.051 0.000 0.995 361 A HN 0.789 nan 8.150 nan 0.000 0.501 362 Q N 1.124 120.996 119.800 0.120 0.000 2.309 362 Q HA 0.446 4.823 4.340 0.060 0.000 0.264 362 Q C -0.751 175.312 176.000 0.104 0.000 1.008 362 Q CA -0.673 55.201 55.803 0.119 0.000 0.853 362 Q CB 1.913 30.727 28.738 0.126 0.000 1.314 362 Q HN 0.605 nan 8.270 nan 0.000 0.448 363 I N 2.333 122.963 120.570 0.100 0.000 2.315 363 I HA 0.240 4.446 4.170 0.060 0.000 0.291 363 I C 0.008 176.187 176.117 0.104 0.000 1.006 363 I CA -0.750 60.622 61.300 0.121 0.000 1.265 363 I CB -0.233 37.843 38.000 0.128 0.000 1.387 363 I HN 0.469 nan 8.210 nan 0.000 0.475 364 F N 6.069 126.009 119.950 -0.017 0.000 2.427 364 F HA 0.624 5.186 4.527 0.059 0.000 0.352 364 F C 0.203 175.945 175.800 -0.097 0.000 1.100 364 F CA -0.379 57.577 58.000 -0.075 0.000 1.191 364 F CB 0.886 39.820 39.000 -0.111 0.000 1.128 364 F HN 0.599 nan 8.300 nan 0.000 0.533 365 A N 4.312 127.149 122.820 0.029 0.000 2.606 365 A HA 0.561 4.917 4.320 0.060 0.000 0.293 365 A C -1.754 175.876 177.584 0.076 0.000 1.082 365 A CA -0.921 51.160 52.037 0.073 0.000 0.685 365 A CB 1.117 20.112 19.000 -0.008 0.000 1.284 365 A HN 0.535 nan 8.150 nan 0.000 0.408 366 D N 0.529 121.004 120.400 0.125 0.000 2.175 366 D HA 0.452 5.129 4.640 0.060 0.000 0.248 366 D C -0.299 176.032 176.300 0.053 0.000 1.047 366 D CA -0.058 54.054 54.000 0.187 0.000 0.883 366 D CB 1.798 42.707 40.800 0.181 0.000 1.180 366 D HN 0.154 nan 8.370 nan 0.000 0.438 367 V N 3.813 123.747 119.914 0.032 0.000 2.276 367 V HA 0.084 4.240 4.120 0.060 0.000 0.249 367 V C 1.553 177.672 176.094 0.042 0.000 1.160 367 V CA -0.145 62.138 62.300 -0.028 0.000 1.042 367 V CB 0.426 32.179 31.823 -0.117 0.000 1.224 367 V HN 0.398 nan 8.190 nan 0.000 0.496 368 R N 3.274 123.802 120.500 0.048 0.000 2.057 368 R HA 0.032 4.408 4.340 0.060 0.000 0.229 368 R C 0.587 176.954 176.300 0.111 0.000 1.136 368 R CA 1.398 57.535 56.100 0.061 0.000 0.952 368 R CB 0.132 30.409 30.300 -0.038 0.000 0.848 368 R HN 0.609 nan 8.270 nan 0.000 0.430 369 T N -0.594 114.079 114.554 0.199 0.000 2.956 369 T HA 0.220 4.606 4.350 0.060 0.000 0.312 369 T C -1.871 172.991 174.700 0.270 0.000 1.151 369 T CA -0.526 61.678 62.100 0.174 0.000 1.024 369 T CB 1.393 70.337 68.868 0.127 0.000 1.140 369 T HN 0.140 nan 8.240 nan 0.000 0.473 370 Y N 1.487 121.823 120.300 0.061 0.000 2.353 370 Y HA 0.591 5.178 4.550 0.061 0.000 0.340 370 Y C -1.566 174.375 175.900 0.067 0.000 0.972 370 Y CA -2.007 56.179 58.100 0.144 0.000 1.157 370 Y CB 0.596 39.144 38.460 0.146 0.000 1.157 370 Y HN 0.699 nan 8.280 nan 0.000 0.495 371 W N 6.350 127.415 121.300 -0.392 0.000 2.283 371 W HA 0.462 5.158 4.660 0.061 0.000 0.317 371 W C 0.062 176.149 176.519 -0.720 0.000 1.042 371 W CA -0.550 56.540 57.345 -0.426 0.000 1.348 371 W CB 1.223 30.613 29.460 -0.117 0.000 1.216 371 W HN 0.708 nan 8.180 nan 0.000 0.404 372 S N 3.187 118.545 115.700 -0.570 0.000 2.614 372 S HA 0.330 4.837 4.470 0.060 0.000 0.265 372 S C -1.812 172.781 174.600 -0.013 0.000 1.303 372 S CA -1.038 56.991 58.200 -0.286 0.000 1.000 372 S CB 1.621 64.766 63.200 -0.092 0.000 0.935 372 S HN 0.247 nan 8.310 nan 0.000 0.551 373 P HA -0.108 nan 4.420 nan 0.000 0.216 373 P C 1.604 178.915 177.300 0.018 0.000 1.150 373 P CA 0.884 63.992 63.100 0.014 0.000 0.837 373 P CB 0.058 31.765 31.700 0.011 0.000 0.786 374 E N 0.095 120.312 120.200 0.029 0.000 2.051 374 E HA -0.185 4.202 4.350 0.060 0.000 0.192 374 E C 1.900 178.535 176.600 0.058 0.000 0.991 374 E CA 1.681 58.098 56.400 0.029 0.000 0.799 374 E CB -0.637 29.078 29.700 0.024 0.000 0.748 374 E HN 0.048 nan 8.360 nan 0.000 0.449 375 A N 0.714 123.585 122.820 0.085 0.000 1.902 375 A HA -0.126 4.230 4.320 0.060 0.000 0.217 375 A C 2.612 180.376 177.584 0.299 0.000 1.181 375 A CA 1.664 53.807 52.037 0.177 0.000 0.623 375 A CB -0.746 18.333 19.000 0.133 0.000 0.818 375 A HN 0.195 nan 8.150 nan 0.000 0.443 376 V N 0.136 120.197 119.914 0.245 0.000 2.343 376 V HA -0.238 3.919 4.120 0.060 0.000 0.247 376 V C 2.567 178.685 176.094 0.039 0.000 1.051 376 V CA 2.426 64.767 62.300 0.068 0.000 1.036 376 V CB -0.619 31.180 31.823 -0.039 0.000 0.654 376 V HN 0.593 nan 8.190 nan 0.000 0.451 377 K N 0.670 121.091 120.400 0.034 0.000 2.057 377 K HA -0.181 4.175 4.320 0.060 0.000 0.207 377 K C 2.291 178.911 176.600 0.034 0.000 1.049 377 K CA 1.643 57.939 56.287 0.015 0.000 0.931 377 K CB -0.403 32.092 32.500 -0.009 0.000 0.714 377 K HN 0.366 nan 8.250 nan 0.000 0.440 378 R N -0.326 120.207 120.500 0.055 0.000 2.073 378 R HA -0.082 4.294 4.340 0.060 0.000 0.234 378 R C 1.831 178.170 176.300 0.064 0.000 1.134 378 R CA 1.757 57.891 56.100 0.057 0.000 0.952 378 R CB -0.249 30.091 30.300 0.067 0.000 0.850 378 R HN 0.088 nan 8.270 nan 0.000 0.433 379 V N 0.065 120.037 119.914 0.097 0.000 2.591 379 V HA -0.126 4.030 4.120 0.060 0.000 0.249 379 V C 2.093 178.198 176.094 0.018 0.000 1.053 379 V CA 2.024 64.375 62.300 0.085 0.000 1.068 379 V CB 0.158 32.085 31.823 0.174 0.000 0.689 379 V HN 0.724 nan 8.190 nan 0.000 0.462 380 T N -4.576 109.978 114.554 -0.001 0.000 2.954 380 T HA 0.358 4.745 4.350 0.060 0.000 0.252 380 T C 1.558 176.272 174.700 0.022 0.000 0.983 380 T CA 1.035 63.124 62.100 -0.018 0.000 0.941 380 T CB 1.023 69.851 68.868 -0.066 0.000 1.141 380 T HN 0.879 nan 8.240 nan 0.000 0.500 381 G N 0.934 109.757 108.800 0.037 0.000 2.159 381 G HA2 -0.273 3.723 3.960 0.060 0.000 0.256 381 G HA3 -0.273 3.723 3.960 0.060 0.000 0.256 381 G C -0.157 174.788 174.900 0.075 0.000 0.977 381 G CA 0.321 45.445 45.100 0.040 0.000 0.652 381 G HN 0.878 nan 8.290 nan 0.000 0.531 382 Y N 1.520 121.779 120.300 -0.067 0.000 2.361 382 Y HA 0.625 5.211 4.550 0.060 0.000 0.332 382 Y C 0.258 176.114 175.900 -0.073 0.000 1.101 382 Y CA -0.312 57.742 58.100 -0.075 0.000 1.137 382 Y CB 1.682 40.079 38.460 -0.105 0.000 1.207 382 Y HN 0.055 nan 8.280 nan 0.000 0.463 383 T N 7.619 121.727 114.554 -0.743 0.000 2.733 383 T HA 0.326 4.712 4.350 0.060 0.000 0.294 383 T C -0.134 173.986 174.700 -0.966 0.000 0.956 383 T CA -0.529 61.197 62.100 -0.623 0.000 0.987 383 T CB 0.032 68.678 68.868 -0.371 0.000 0.920 383 T HN 0.538 nan 8.240 nan 0.000 0.470 384 L N 4.290 125.195 121.223 -0.531 0.000 2.525 384 L HA 0.173 4.549 4.340 0.060 0.000 0.278 384 L C 0.881 177.609 176.870 -0.236 0.000 1.218 384 L CA 0.347 55.002 54.840 -0.308 0.000 0.878 384 L CB 0.120 42.113 42.059 -0.110 0.000 1.127 384 L HN 0.691 nan 8.230 nan 0.000 0.492 385 E N 1.266 121.389 120.200 -0.129 0.000 2.393 385 E HA 0.696 5.082 4.350 0.060 0.000 0.265 385 E C 0.412 176.996 176.600 -0.027 0.000 0.941 385 E CA -0.554 55.800 56.400 -0.077 0.000 0.801 385 E CB 1.172 30.838 29.700 -0.056 0.000 1.313 385 E HN 0.630 nan 8.360 nan 0.000 0.435 386 G N 0.929 109.713 108.800 -0.026 0.000 2.614 386 G HA2 -0.395 3.601 3.960 0.060 0.000 0.303 386 G HA3 -0.395 3.601 3.960 0.060 0.000 0.303 386 G C 0.738 175.624 174.900 -0.022 0.000 1.270 386 G CA 0.639 45.726 45.100 -0.023 0.000 0.988 386 G HN 0.570 nan 8.290 nan 0.000 0.551 387 R N 0.457 120.940 120.500 -0.028 0.000 2.159 387 R HA 0.017 4.393 4.340 0.060 0.000 0.237 387 R C 2.925 179.229 176.300 0.006 0.000 1.131 387 R CA 1.692 57.777 56.100 -0.024 0.000 0.982 387 R CB -0.493 29.780 30.300 -0.046 0.000 0.868 387 R HN 0.675 nan 8.270 nan 0.000 0.453 388 A N 0.576 123.403 122.820 0.011 0.000 2.238 388 A HA 0.178 4.534 4.320 0.060 0.000 0.208 388 A C 2.128 179.720 177.584 0.012 0.000 1.177 388 A CA 0.777 52.826 52.037 0.021 0.000 0.804 388 A CB -0.097 18.907 19.000 0.007 0.000 0.823 388 A HN 0.311 nan 8.150 nan 0.000 0.482 389 A N 0.845 123.663 122.820 -0.003 0.000 2.032 389 A HA -0.182 4.174 4.320 0.060 0.000 0.221 389 A C 1.489 179.083 177.584 0.016 0.000 1.165 389 A CA 1.615 53.643 52.037 -0.015 0.000 0.645 389 A CB -0.385 18.601 19.000 -0.022 0.000 0.807 389 A HN 0.544 nan 8.150 nan 0.000 0.453 390 N N -0.396 118.335 118.700 0.051 0.000 2.235 390 N HA 0.336 5.112 4.740 0.060 0.000 0.209 390 N C 0.564 176.175 175.510 0.168 0.000 1.122 390 N CA 0.988 54.093 53.050 0.093 0.000 0.845 390 N CB 0.637 39.177 38.487 0.089 0.000 1.004 390 N HN 0.639 nan 8.380 nan 0.000 0.499 391 G N 1.232 110.121 108.800 0.148 0.000 2.515 391 G HA2 -0.004 3.992 3.960 0.060 0.000 0.686 391 G HA3 -0.004 3.992 3.960 0.060 0.000 0.686 391 G C -1.031 174.007 174.900 0.229 0.000 1.274 391 G CA -0.718 44.513 45.100 0.218 0.000 0.874 391 G HN 0.192 nan 8.290 nan 0.000 0.631 392 I N -2.245 118.482 120.570 0.261 0.000 2.969 392 I HA 0.874 5.081 4.170 0.060 0.000 0.307 392 I C -0.550 175.864 176.117 0.497 0.000 1.149 392 I CA -1.726 59.767 61.300 0.321 0.000 1.008 392 I CB 2.451 40.596 38.000 0.243 0.000 1.232 392 I HN 0.545 nan 8.210 nan 0.000 0.435 393 I N 2.326 123.220 120.570 0.540 0.000 2.406 393 I HA 0.311 4.518 4.170 0.060 0.000 0.290 393 I C -0.457 176.039 176.117 0.631 0.000 0.999 393 I CA -0.447 61.195 61.300 0.570 0.000 1.124 393 I CB 1.630 39.914 38.000 0.474 0.000 1.289 393 I HN 0.652 nan 8.210 nan 0.000 0.441 394 H N 7.141 126.494 119.070 0.471 0.000 2.782 394 H HA 0.409 5.001 4.556 0.061 0.000 0.285 394 H C -1.023 174.345 175.328 0.067 0.000 1.093 394 H CA -0.658 55.501 56.048 0.185 0.000 1.410 394 H CB 0.678 30.590 29.762 0.250 0.000 1.439 394 H HN 0.423 nan 8.280 nan 0.000 0.469 395 L N 7.920 129.238 121.223 0.159 0.000 2.272 395 L HA 0.399 4.775 4.340 0.060 0.000 0.289 395 L C -0.431 176.402 176.870 -0.062 0.000 1.032 395 L CA -0.509 54.338 54.840 0.011 0.000 0.810 395 L CB 1.365 43.419 42.059 -0.009 0.000 1.205 395 L HN 0.659 nan 8.230 nan 0.000 0.422 396 I N 3.119 123.624 120.570 -0.107 0.000 2.675 396 I HA 0.241 4.447 4.170 0.060 0.000 0.284 396 I C -0.985 175.125 176.117 -0.011 0.000 1.285 396 I CA -0.360 60.881 61.300 -0.098 0.000 1.079 396 I CB 1.455 39.296 38.000 -0.264 0.000 1.318 396 I HN 0.540 nan 8.210 nan 0.000 0.439 397 N N 3.638 122.316 118.700 -0.038 0.000 2.399 397 N HA 0.152 4.928 4.740 0.060 0.000 0.250 397 N C 0.671 175.944 175.510 -0.396 0.000 1.272 397 N CA 0.475 53.466 53.050 -0.099 0.000 0.928 397 N CB 1.198 39.643 38.487 -0.069 0.000 1.158 397 N HN 0.561 nan 8.380 nan 0.000 0.463 398 S N 0.243 115.552 115.700 -0.652 0.000 3.120 398 S HA 0.280 4.786 4.470 0.060 0.000 0.259 398 S C 1.109 174.747 174.600 -1.603 0.000 1.191 398 S CA 0.101 57.370 58.200 -1.553 0.000 1.257 398 S CB -1.019 61.667 63.200 -0.857 0.000 0.964 398 S HN 0.887 nan 8.310 nan 0.000 0.473 399 G N -0.770 107.300 108.800 -1.216 0.000 2.336 399 G HA2 0.125 4.121 3.960 0.060 0.000 0.194 399 G HA3 0.125 4.121 3.960 0.060 0.000 0.194 399 G C 0.030 174.722 174.900 -0.347 0.000 0.999 399 G CA -0.305 44.361 45.100 -0.723 0.000 0.669 399 G HN 1.299 nan 8.290 nan 0.000 0.482 400 A N -0.240 122.380 122.820 -0.333 0.000 2.365 400 A HA 1.125 5.481 4.320 0.060 0.000 0.318 400 A C -0.061 177.445 177.584 -0.131 0.000 1.091 400 A CA 0.258 52.177 52.037 -0.196 0.000 0.763 400 A CB 1.776 20.650 19.000 -0.211 0.000 1.248 400 A HN 2.217 nan 8.150 nan 0.000 0.442 401 A N 0.556 123.363 122.820 -0.021 0.000 2.573 401 A HA 0.729 5.085 4.320 0.060 0.000 0.299 401 A C -0.147 177.554 177.584 0.195 0.000 1.060 401 A CA -0.010 52.090 52.037 0.105 0.000 0.736 401 A CB 0.143 19.220 19.000 0.127 0.000 1.280 401 A HN 2.576 nan 8.150 nan 0.000 0.401 402 A N 1.339 124.246 122.820 0.143 0.000 2.565 402 A HA 0.428 4.784 4.320 0.060 0.000 0.237 402 A C 1.072 178.718 177.584 0.102 0.000 1.053 402 A CA 0.231 52.304 52.037 0.060 0.000 0.755 402 A CB -0.322 18.688 19.000 0.017 0.000 0.980 402 A HN 1.277 nan 8.150 nan 0.000 0.506 403 L N 1.224 122.456 121.223 0.015 0.000 2.353 403 L HA -0.164 4.212 4.340 0.060 0.000 0.220 403 L C 1.238 178.062 176.870 -0.077 0.000 1.133 403 L CA 1.191 56.043 54.840 0.019 0.000 0.798 403 L CB -0.586 41.546 42.059 0.122 0.000 0.922 403 L HN 0.735 nan 8.230 nan 0.000 0.445 404 D N 0.443 120.820 120.400 -0.039 0.000 2.263 404 D HA -0.127 4.550 4.640 0.060 0.000 0.208 404 D C 2.187 178.411 176.300 -0.127 0.000 0.971 404 D CA 1.147 55.133 54.000 -0.024 0.000 0.867 404 D CB -0.190 40.618 40.800 0.013 0.000 0.929 404 D HN 0.305 nan 8.370 nan 0.000 0.492 405 G N 0.332 109.017 108.800 -0.191 0.000 2.535 405 G HA2 -0.246 3.750 3.960 0.060 0.000 0.218 405 G HA3 -0.246 3.750 3.960 0.060 0.000 0.218 405 G C 1.677 176.193 174.900 -0.641 0.000 1.122 405 G CA 1.440 46.399 45.100 -0.235 0.000 0.769 405 G HN 0.406 nan 8.290 nan 0.000 0.549 406 T N -2.156 111.846 114.554 -0.920 0.000 2.881 406 T HA 0.202 4.588 4.350 0.060 0.000 0.270 406 T C 2.134 176.674 174.700 -0.267 0.000 1.068 406 T CA 1.171 62.834 62.100 -0.729 0.000 1.131 406 T CB -0.374 68.213 68.868 -0.467 0.000 0.871 406 T HN 1.330 nan 8.240 nan 0.000 0.479 407 G N 1.163 109.855 108.800 -0.181 0.000 2.143 407 G HA2 -0.251 3.746 3.960 0.060 0.000 0.248 407 G HA3 -0.251 3.746 3.960 0.060 0.000 0.248 407 G C 0.685 175.544 174.900 -0.067 0.000 0.991 407 G CA 0.363 45.418 45.100 -0.075 0.000 0.689 407 G HN 0.513 nan 8.290 nan 0.000 0.522 408 E N 0.079 120.228 120.200 -0.085 0.000 2.358 408 E HA 0.001 4.388 4.350 0.060 0.000 0.195 408 E C 1.442 178.005 176.600 -0.062 0.000 1.010 408 E CA 0.445 56.808 56.400 -0.061 0.000 0.856 408 E CB 0.067 29.733 29.700 -0.056 0.000 0.795 408 E HN 0.805 nan 8.360 nan 0.000 0.504 409 Q N 0.735 120.490 119.800 -0.075 0.000 2.364 409 Q HA 0.125 4.501 4.340 0.060 0.000 0.267 409 Q C -0.462 175.477 176.000 -0.101 0.000 0.999 409 Q CA 0.595 56.344 55.803 -0.090 0.000 0.886 409 Q CB 0.824 29.499 28.738 -0.105 0.000 1.243 409 Q HN -0.127 nan 8.270 nan 0.000 0.415 410 T N 2.672 117.170 114.554 -0.093 0.000 2.893 410 T HA 0.504 4.890 4.350 0.060 0.000 0.293 410 T C -0.967 173.681 174.700 -0.087 0.000 1.027 410 T CA -0.853 61.198 62.100 -0.082 0.000 0.988 410 T CB 1.455 70.291 68.868 -0.054 0.000 1.043 410 T HN 0.379 nan 8.240 nan 0.000 0.461 411 K N 2.046 122.399 120.400 -0.079 0.000 2.578 411 K HA 0.312 4.668 4.320 0.060 0.000 0.250 411 K C -0.978 175.601 176.600 -0.036 0.000 0.955 411 K CA -0.530 55.716 56.287 -0.068 0.000 0.825 411 K CB 0.800 33.244 32.500 -0.092 0.000 1.151 411 K HN 0.627 nan 8.250 nan 0.000 0.432 412 D N 3.414 123.797 120.400 -0.028 0.000 2.723 412 D HA -0.183 4.493 4.640 0.060 0.000 0.236 412 D C 0.575 176.871 176.300 -0.007 0.000 1.138 412 D CA 1.770 55.762 54.000 -0.014 0.000 0.676 412 D CB -1.116 39.681 40.800 -0.005 0.000 1.069 412 D HN 1.131 nan 8.370 nan 0.000 0.430 413 G N -0.436 108.356 108.800 -0.013 0.000 2.155 413 G HA2 -0.365 3.632 3.960 0.060 0.000 0.257 413 G HA3 -0.365 3.632 3.960 0.060 0.000 0.257 413 G C 0.225 175.126 174.900 0.002 0.000 0.983 413 G CA 1.021 46.117 45.100 -0.007 0.000 0.676 413 G HN 0.509 nan 8.290 nan 0.000 0.528 414 K N 0.664 121.065 120.400 0.002 0.000 2.328 414 K HA 0.542 4.898 4.320 0.060 0.000 0.246 414 K C -2.650 173.952 176.600 0.003 0.000 0.955 414 K CA -2.181 54.119 56.287 0.021 0.000 0.817 414 K CB 2.885 35.413 32.500 0.048 0.000 1.208 414 K HN -0.004 nan 8.250 nan 0.000 0.432 415 P HA 0.070 nan 4.420 nan 0.000 0.276 415 P C -0.661 176.622 177.300 -0.029 0.000 1.235 415 P CA -0.243 62.859 63.100 0.002 0.000 0.772 415 P CB 0.993 32.721 31.700 0.046 0.000 0.871 416 V N 1.100 120.904 119.914 -0.184 0.000 3.130 416 V HA 0.621 4.777 4.120 0.060 0.000 0.308 416 V C -1.103 174.706 176.094 -0.475 0.000 1.413 416 V CA -1.102 60.852 62.300 -0.576 0.000 1.053 416 V CB 1.941 33.278 31.823 -0.810 0.000 1.075 416 V HN 0.310 nan 8.190 nan 0.000 0.465 417 I N 1.175 121.324 120.570 -0.702 0.000 2.478 417 I HA 0.555 4.761 4.170 0.060 0.000 0.287 417 I C -0.488 175.426 176.117 -0.340 0.000 1.042 417 I CA -0.541 60.583 61.300 -0.295 0.000 1.067 417 I CB 2.104 40.066 38.000 -0.063 0.000 1.233 417 I HN 0.737 nan 8.210 nan 0.000 0.431 418 K N 6.101 126.365 120.400 -0.227 0.000 2.221 418 K HA 0.622 4.978 4.320 0.060 0.000 0.243 418 K C -2.699 173.776 176.600 -0.208 0.000 0.968 418 K CA -1.899 54.249 56.287 -0.232 0.000 0.846 418 K CB 1.004 33.361 32.500 -0.239 0.000 1.141 418 K HN 0.149 nan 8.250 nan 0.000 0.434 419 P HA -0.074 nan 4.420 nan 0.000 0.269 419 P C -0.034 176.958 177.300 -0.513 0.000 1.209 419 P CA -0.049 62.746 63.100 -0.508 0.000 0.776 419 P CB 0.160 31.167 31.700 -1.155 0.000 0.876 420 Y N 2.081 122.217 120.300 -0.273 0.000 2.256 420 Y HA -0.264 4.322 4.550 0.060 0.000 0.288 420 Y C 1.731 177.569 175.900 -0.104 0.000 1.155 420 Y CA 1.116 59.151 58.100 -0.108 0.000 1.203 420 Y CB -2.061 36.411 38.460 0.020 0.000 0.980 420 Y HN 0.401 nan 8.280 nan 0.000 0.530 421 Y N 0.281 119.990 120.300 -0.985 0.000 2.680 421 Y HA 0.173 4.759 4.550 0.060 0.000 0.303 421 Y C 1.114 176.818 175.900 -0.326 0.000 1.166 421 Y CA 0.470 58.148 58.100 -0.702 0.000 1.344 421 Y CB -0.792 37.205 38.460 -0.771 0.000 1.002 421 Y HN 0.301 nan 8.280 nan 0.000 0.537 422 E N 0.582 120.565 120.200 -0.362 0.000 2.526 422 E HA 0.224 4.611 4.350 0.060 0.000 0.208 422 E C 0.015 176.524 176.600 -0.152 0.000 0.997 422 E CA -0.234 56.037 56.400 -0.215 0.000 0.961 422 E CB 0.381 29.917 29.700 -0.273 0.000 1.030 422 E HN 0.372 nan 8.360 nan 0.000 0.483 423 L N 2.319 123.464 121.223 -0.130 0.000 2.461 423 L HA 0.072 4.448 4.340 0.060 0.000 0.272 423 L C 0.888 177.718 176.870 -0.067 0.000 1.197 423 L CA 0.181 54.972 54.840 -0.081 0.000 0.836 423 L CB 0.344 42.387 42.059 -0.027 0.000 1.105 423 L HN 0.072 nan 8.230 nan 0.000 0.477 424 T N -2.946 111.563 114.554 -0.074 0.000 2.952 424 T HA 0.224 4.610 4.350 0.060 0.000 0.286 424 T C 0.602 175.256 174.700 -0.078 0.000 1.024 424 T CA -0.932 61.130 62.100 -0.065 0.000 1.029 424 T CB 1.635 70.466 68.868 -0.061 0.000 1.094 424 T HN 0.484 nan 8.240 nan 0.000 0.515 425 D N 0.165 120.527 120.400 -0.064 0.000 2.178 425 D HA -0.124 4.553 4.640 0.060 0.000 0.201 425 D C 1.686 177.932 176.300 -0.091 0.000 0.980 425 D CA 1.213 55.168 54.000 -0.074 0.000 0.842 425 D CB -0.013 40.760 40.800 -0.045 0.000 0.948 425 D HN 0.858 nan 8.370 nan 0.000 0.472 426 E N 0.702 120.857 120.200 -0.074 0.000 2.051 426 E HA -0.181 4.205 4.350 0.060 0.000 0.192 426 E C 1.365 177.911 176.600 -0.089 0.000 0.991 426 E CA 1.002 57.360 56.400 -0.070 0.000 0.799 426 E CB 0.210 29.877 29.700 -0.054 0.000 0.748 426 E HN 0.099 nan 8.360 nan 0.000 0.449 427 D N 0.680 121.021 120.400 -0.098 0.000 2.106 427 D HA -0.203 4.474 4.640 0.060 0.000 0.191 427 D C 2.125 178.332 176.300 -0.155 0.000 0.997 427 D CA 1.346 55.282 54.000 -0.105 0.000 0.834 427 D CB -0.324 40.417 40.800 -0.099 0.000 0.956 427 D HN 0.329 nan 8.370 nan 0.000 0.448 428 I N 0.936 121.349 120.570 -0.261 0.000 2.163 428 I HA -0.273 3.933 4.170 0.060 0.000 0.243 428 I C 2.573 178.479 176.117 -0.352 0.000 1.085 428 I CA 1.115 62.083 61.300 -0.553 0.000 1.347 428 I CB -0.310 37.278 38.000 -0.687 0.000 1.044 428 I HN -0.008 nan 8.210 nan 0.000 0.408 429 K N 1.739 122.019 120.400 -0.200 0.000 2.044 429 K HA -0.242 4.114 4.320 0.060 0.000 0.210 429 K C 2.105 178.666 176.600 -0.065 0.000 1.049 429 K CA 1.787 58.010 56.287 -0.107 0.000 0.927 429 K CB -0.052 32.402 32.500 -0.076 0.000 0.713 429 K HN 0.234 nan 8.250 nan 0.000 0.443 430 K N 0.018 120.380 120.400 -0.064 0.000 2.148 430 K HA -0.100 4.256 4.320 0.060 0.000 0.204 430 K C 2.263 178.855 176.600 -0.013 0.000 1.050 430 K CA 1.272 57.538 56.287 -0.035 0.000 0.942 430 K CB -0.121 32.355 32.500 -0.041 0.000 0.724 430 K HN 0.271 nan 8.250 nan 0.000 0.446 431 C N 0.959 120.254 119.300 -0.007 0.000 2.446 431 C HA -0.056 4.440 4.460 0.060 0.000 0.277 431 C C 2.540 177.606 174.990 0.127 0.000 1.275 431 C CA 0.513 59.566 59.018 0.060 0.000 1.727 431 C CB -0.735 27.117 27.740 0.187 0.000 2.010 431 C HN 0.413 nan 8.230 nan 0.000 0.486 432 L N 0.431 121.747 121.223 0.154 0.000 2.027 432 L HA -0.161 4.215 4.340 0.060 0.000 0.206 432 L C 2.624 179.569 176.870 0.126 0.000 1.074 432 L CA 1.606 56.566 54.840 0.198 0.000 0.745 432 L CB -0.708 41.437 42.059 0.144 0.000 0.898 432 L HN 0.413 nan 8.230 nan 0.000 0.433 433 E N -0.036 120.201 120.200 0.061 0.000 2.160 433 E HA -0.204 4.182 4.350 0.060 0.000 0.195 433 E C 1.936 178.569 176.600 0.055 0.000 0.991 433 E CA 1.062 57.489 56.400 0.044 0.000 0.810 433 E CB -0.122 29.587 29.700 0.015 0.000 0.742 433 E HN 0.494 nan 8.360 nan 0.000 0.466 434 A N 0.805 123.656 122.820 0.052 0.000 2.251 434 A HA 0.052 4.408 4.320 0.060 0.000 0.209 434 A C 0.660 178.300 177.584 0.093 0.000 1.187 434 A CA 0.269 52.338 52.037 0.054 0.000 0.823 434 A CB 0.240 19.250 19.000 0.016 0.000 0.846 434 A HN 0.005 nan 8.150 nan 0.000 0.486 435 T N 0.264 114.877 114.554 0.098 0.000 2.885 435 T HA 0.530 4.916 4.350 0.060 0.000 0.285 435 T C -0.591 174.113 174.700 0.007 0.000 1.019 435 T CA -0.366 61.775 62.100 0.069 0.000 1.010 435 T CB 1.678 70.564 68.868 0.030 0.000 1.022 435 T HN 0.359 nan 8.240 nan 0.000 0.466 436 Q N 1.272 121.026 119.800 -0.076 0.000 2.337 436 Q HA 0.472 4.848 4.340 0.060 0.000 0.270 436 Q C -1.490 174.431 176.000 -0.131 0.000 1.043 436 Q CA -0.626 55.181 55.803 0.006 0.000 0.794 436 Q CB 1.910 30.696 28.738 0.081 0.000 1.281 436 Q HN 0.546 nan 8.270 nan 0.000 0.446 437 F N 2.488 122.582 119.950 0.240 0.000 2.404 437 F HA 0.429 4.991 4.527 0.060 0.000 0.354 437 F C 0.324 176.298 175.800 0.289 0.000 1.122 437 F CA -0.709 57.467 58.000 0.292 0.000 1.080 437 F CB 0.825 40.062 39.000 0.394 0.000 1.131 437 F HN 0.127 nan 8.300 nan 0.000 0.471 438 R N 3.212 123.939 120.500 0.378 0.000 2.460 438 R HA 0.427 4.803 4.340 0.060 0.000 0.303 438 R C -2.845 173.625 176.300 0.284 0.000 0.968 438 R CA -2.632 53.654 56.100 0.308 0.000 0.889 438 R CB 0.955 31.373 30.300 0.198 0.000 1.123 438 R HN 0.255 nan 8.270 nan 0.000 0.455 439 P HA -0.061 nan 4.420 nan 0.000 0.262 439 P C -0.351 176.924 177.300 -0.040 0.000 1.182 439 P CA 0.396 63.459 63.100 -0.062 0.000 0.761 439 P CB 0.459 32.170 31.700 0.018 0.000 0.795 440 A N 3.619 126.345 122.820 -0.158 0.000 2.520 440 A HA 0.126 4.482 4.320 0.060 0.000 0.235 440 A C 0.409 178.106 177.584 0.188 0.000 1.065 440 A CA 0.270 52.319 52.037 0.021 0.000 0.764 440 A CB -0.322 18.623 19.000 -0.091 0.000 1.002 440 A HN 0.493 nan 8.150 nan 0.000 0.502 441 S N 1.485 117.420 115.700 0.391 0.000 2.429 441 S HA 0.180 4.686 4.470 0.060 0.000 0.292 441 S C 1.710 176.512 174.600 0.338 0.000 1.183 441 S CA 0.291 58.677 58.200 0.311 0.000 1.088 441 S CB 0.339 63.745 63.200 0.344 0.000 1.018 441 S HN 0.981 nan 8.310 nan 0.000 0.511 442 T N 0.373 115.062 114.554 0.225 0.000 3.007 442 T HA -0.176 4.210 4.350 0.060 0.000 0.270 442 T C 1.516 176.350 174.700 0.223 0.000 1.107 442 T CA 1.079 63.322 62.100 0.238 0.000 1.118 442 T CB -0.364 68.638 68.868 0.223 0.000 0.889 442 T HN 0.801 nan 8.240 nan 0.000 0.506 443 E N -0.461 119.816 120.200 0.127 0.000 2.268 443 E HA -0.157 4.230 4.350 0.060 0.000 0.195 443 E C 1.405 177.977 176.600 -0.048 0.000 0.995 443 E CA 0.832 57.246 56.400 0.024 0.000 0.836 443 E CB -0.369 29.156 29.700 -0.291 0.000 0.763 443 E HN 0.591 nan 8.360 nan 0.000 0.491 444 Y N -0.373 119.889 120.300 -0.064 0.000 2.464 444 Y HA 0.251 4.838 4.550 0.062 0.000 0.288 444 Y C 0.364 175.938 175.900 -0.544 0.000 1.133 444 Y CA -0.286 57.598 58.100 -0.360 0.000 1.223 444 Y CB 0.496 38.608 38.460 -0.580 0.000 1.187 444 Y HN -0.067 nan 8.280 nan 0.000 0.539 445 F N 0.233 120.348 119.950 0.275 0.000 2.453 445 F HA 0.421 4.984 4.527 0.059 0.000 0.358 445 F C 0.995 176.856 175.800 0.102 0.000 1.129 445 F CA -1.009 57.094 58.000 0.171 0.000 1.200 445 F CB 0.627 39.721 39.000 0.156 0.000 1.431 445 F HN -0.223 nan 8.300 nan 0.000 0.503 446 R N 0.815 121.424 120.500 0.183 0.000 2.159 446 R HA -0.110 4.267 4.340 0.060 0.000 0.237 446 R C 2.162 178.486 176.300 0.040 0.000 1.131 446 R CA 1.250 57.408 56.100 0.097 0.000 0.982 446 R CB -0.253 30.081 30.300 0.056 0.000 0.868 446 R HN 0.764 nan 8.270 nan 0.000 0.453 447 G N -0.096 108.732 108.800 0.046 0.000 2.848 447 G HA2 0.274 4.270 3.960 0.060 0.000 0.208 447 G HA3 0.274 4.270 3.960 0.060 0.000 0.208 447 G C 0.632 175.499 174.900 -0.056 0.000 1.152 447 G CA 0.314 45.373 45.100 -0.067 0.000 0.789 447 G HN 0.576 nan 8.290 nan 0.000 0.531 448 G N -1.250 107.549 108.800 -0.002 0.000 2.568 448 G HA2 0.435 4.431 3.960 0.060 0.000 0.222 448 G HA3 0.435 4.431 3.960 0.060 0.000 0.222 448 G C 0.437 175.226 174.900 -0.184 0.000 1.321 448 G CA 0.176 45.210 45.100 -0.109 0.000 0.893 448 G HN 2.208 nan 8.290 nan 0.000 0.569 449 G N -3.006 105.529 108.800 -0.441 0.000 2.343 449 G HA2 0.525 4.521 3.960 0.060 0.000 0.562 449 G HA3 0.525 4.521 3.960 0.060 0.000 0.562 449 G C -1.257 173.109 174.900 -0.891 0.000 1.269 449 G CA 0.201 45.000 45.100 -0.500 0.000 1.011 449 G HN 1.893 nan 8.290 nan 0.000 0.498 450 Y N 0.740 120.877 120.300 -0.271 0.000 2.354 450 Y HA 0.637 5.223 4.550 0.060 0.000 0.330 450 Y C 0.804 176.716 175.900 0.020 0.000 1.011 450 Y CA -0.185 57.802 58.100 -0.189 0.000 1.099 450 Y CB 2.220 40.387 38.460 -0.489 0.000 1.179 450 Y HN 0.954 nan 8.280 nan 0.000 0.442 451 S N 0.726 116.530 115.700 0.173 0.000 2.652 451 S HA 0.559 5.066 4.470 0.060 0.000 0.270 451 S C -0.157 174.541 174.600 0.163 0.000 1.243 451 S CA -0.748 57.531 58.200 0.131 0.000 0.999 451 S CB 1.282 64.594 63.200 0.186 0.000 0.973 451 S HN 0.512 nan 8.310 nan 0.000 0.544 452 T N 2.071 116.642 114.554 0.029 0.000 2.733 452 T HA 0.377 4.763 4.350 0.060 0.000 0.294 452 T C -0.901 173.686 174.700 -0.189 0.000 0.956 452 T CA -0.287 61.730 62.100 -0.137 0.000 0.987 452 T CB 0.540 69.352 68.868 -0.094 0.000 0.920 452 T HN 0.728 nan 8.240 nan 0.000 0.470 453 D N 3.830 124.128 120.400 -0.170 0.000 2.440 453 D HA 0.521 5.197 4.640 0.060 0.000 0.239 453 D C -0.748 175.551 176.300 -0.001 0.000 1.084 453 D CA -0.689 53.256 54.000 -0.092 0.000 0.843 453 D CB 0.243 41.056 40.800 0.022 0.000 1.097 453 D HN 0.341 nan 8.370 nan 0.000 0.531 454 F N 2.142 122.105 119.950 0.022 0.000 2.745 454 F HA 0.706 5.269 4.527 0.060 0.000 0.316 454 F C -2.391 173.432 175.800 0.039 0.000 1.155 454 F CA -1.597 56.415 58.000 0.019 0.000 0.937 454 F CB 0.820 39.819 39.000 -0.002 0.000 1.361 454 F HN 0.117 nan 8.300 nan 0.000 0.472 455 L N 1.810 123.314 121.223 0.469 0.000 2.406 455 L HA 0.606 4.982 4.340 0.060 0.000 0.270 455 L C -0.607 176.406 176.870 0.238 0.000 0.982 455 L CA -0.088 54.910 54.840 0.264 0.000 0.843 455 L CB 1.494 43.557 42.059 0.006 0.000 1.225 455 L HN 0.815 nan 8.230 nan 0.000 0.412 456 T N 4.192 118.911 114.554 0.275 0.000 2.902 456 T HA 0.123 4.509 4.350 0.060 0.000 0.301 456 T C 0.252 175.025 174.700 0.122 0.000 1.012 456 T CA -0.009 62.183 62.100 0.153 0.000 1.151 456 T CB -0.006 68.981 68.868 0.197 0.000 0.946 456 T HN 0.494 nan 8.240 nan 0.000 0.542 457 K N 2.050 122.493 120.400 0.072 0.000 2.436 457 K HA 0.308 4.665 4.320 0.060 0.000 0.275 457 K C 1.058 177.731 176.600 0.123 0.000 0.999 457 K CA -0.361 55.971 56.287 0.076 0.000 0.980 457 K CB 0.491 33.016 32.500 0.043 0.000 0.919 457 K HN 0.734 nan 8.250 nan 0.000 0.484 458 G N -0.315 108.561 108.800 0.126 0.000 2.562 458 G HA2 0.418 4.414 3.960 0.060 0.000 0.275 458 G HA3 0.418 4.414 3.960 0.060 0.000 0.275 458 G C 0.710 175.700 174.900 0.149 0.000 1.196 458 G CA -0.034 45.160 45.100 0.158 0.000 0.908 458 G HN 0.741 nan 8.290 nan 0.000 0.524 459 G N -1.033 107.879 108.800 0.186 0.000 2.176 459 G HA2 -0.255 3.742 3.960 0.060 0.000 0.253 459 G HA3 -0.255 3.742 3.960 0.060 0.000 0.253 459 G C 0.425 175.505 174.900 0.298 0.000 0.979 459 G CA 0.598 45.811 45.100 0.188 0.000 0.641 459 G HN 0.843 nan 8.290 nan 0.000 0.530 460 M N 2.904 122.684 119.600 0.300 0.000 2.144 460 M HA 0.466 4.982 4.480 0.060 0.000 0.356 460 M C -2.052 174.370 176.300 0.203 0.000 1.217 460 M CA -2.239 53.228 55.300 0.279 0.000 1.087 460 M CB 1.342 34.093 32.600 0.252 0.000 1.609 460 M HN 0.009 nan 8.290 nan 0.000 0.467 461 P HA 0.189 nan 4.420 nan 0.000 0.276 461 P C -1.321 175.766 177.300 -0.355 0.000 1.230 461 P CA -0.164 62.545 63.100 -0.653 0.000 0.776 461 P CB 0.707 31.774 31.700 -1.054 0.000 0.888 462 V N 0.077 119.922 119.914 -0.114 0.000 3.181 462 V HA 0.803 4.960 4.120 0.060 0.000 0.308 462 V C -0.770 175.405 176.094 0.134 0.000 1.214 462 V CA -0.765 61.549 62.300 0.023 0.000 1.053 462 V CB 1.940 33.824 31.823 0.103 0.000 1.069 462 V HN 0.459 nan 8.190 nan 0.000 0.441 463 T N 3.140 117.732 114.554 0.062 0.000 2.928 463 T HA 0.687 5.073 4.350 0.060 0.000 0.296 463 T C -0.439 174.259 174.700 -0.004 0.000 1.000 463 T CA -0.174 61.968 62.100 0.071 0.000 0.989 463 T CB 1.145 70.057 68.868 0.073 0.000 1.005 463 T HN 1.087 nan 8.240 nan 0.000 0.442 464 I N 0.799 121.337 120.570 -0.053 0.000 2.525 464 I HA 0.929 5.135 4.170 0.060 0.000 0.301 464 I C -0.095 176.154 176.117 0.220 0.000 0.992 464 I CA -0.640 60.601 61.300 -0.097 0.000 1.162 464 I CB 1.939 39.640 38.000 -0.498 0.000 1.332 464 I HN 0.674 nan 8.210 nan 0.000 0.458 465 S N 3.798 119.682 115.700 0.307 0.000 2.596 465 S HA 0.850 5.356 4.470 0.060 0.000 0.270 465 S C -0.848 173.957 174.600 0.341 0.000 1.155 465 S CA -0.964 57.471 58.200 0.392 0.000 0.827 465 S CB 2.177 65.506 63.200 0.216 0.000 1.130 465 S HN 0.970 nan 8.310 nan 0.000 0.467 466 R N 0.342 120.891 120.500 0.082 0.000 2.515 466 R HA 0.653 5.030 4.340 0.060 0.000 0.278 466 R C -2.342 173.836 176.300 -0.203 0.000 1.107 466 R CA -0.629 55.420 56.100 -0.085 0.000 0.945 466 R CB 1.194 31.360 30.300 -0.223 0.000 1.219 466 R HN 0.846 nan 8.270 nan 0.000 0.434 467 L N 3.892 125.001 121.223 -0.189 0.000 2.289 467 L HA 0.642 5.019 4.340 0.060 0.000 0.285 467 L C -1.083 175.611 176.870 -0.294 0.000 1.049 467 L CA 0.010 54.711 54.840 -0.231 0.000 0.804 467 L CB 1.194 43.094 42.059 -0.264 0.000 1.195 467 L HN 0.725 nan 8.230 nan 0.000 0.428 468 N N 5.139 123.653 118.700 -0.309 0.000 2.312 468 N HA 0.551 5.328 4.740 0.060 0.000 0.296 468 N C -1.331 173.978 175.510 -0.336 0.000 1.193 468 N CA -0.401 52.470 53.050 -0.298 0.000 0.773 468 N CB 2.411 40.746 38.487 -0.253 0.000 1.435 468 N HN 0.495 nan 8.380 nan 0.000 0.484 469 I N 1.449 121.837 120.570 -0.302 0.000 2.389 469 I HA 0.328 4.534 4.170 0.060 0.000 0.288 469 I C -0.669 175.340 176.117 -0.180 0.000 0.999 469 I CA -0.812 60.313 61.300 -0.293 0.000 1.129 469 I CB 1.859 39.663 38.000 -0.326 0.000 1.288 469 I HN -0.007 nan 8.210 nan 0.000 0.444 470 V N 5.882 125.711 119.914 -0.142 0.000 2.448 470 V HA 0.304 4.460 4.120 0.060 0.000 0.295 470 V C 0.110 176.168 176.094 -0.060 0.000 1.025 470 V CA -0.992 61.254 62.300 -0.090 0.000 0.859 470 V CB 1.846 33.626 31.823 -0.072 0.000 0.988 470 V HN 0.571 nan 8.190 nan 0.000 0.431 471 K N 3.204 123.576 120.400 -0.046 0.000 2.484 471 K HA 0.413 4.770 4.320 0.060 0.000 0.280 471 K C 1.108 177.698 176.600 -0.016 0.000 1.013 471 K CA 1.399 57.670 56.287 -0.026 0.000 1.029 471 K CB 0.103 32.590 32.500 -0.022 0.000 0.902 471 K HN 1.118 nan 8.250 nan 0.000 0.481 472 G N 2.660 111.459 108.800 -0.003 0.000 2.175 472 G HA2 -0.270 3.726 3.960 0.060 0.000 0.244 472 G HA3 -0.270 3.726 3.960 0.060 0.000 0.244 472 G C 0.207 175.117 174.900 0.016 0.000 0.982 472 G CA 0.348 45.451 45.100 0.004 0.000 0.641 472 G HN 0.598 nan 8.290 nan 0.000 0.527 473 L N -1.137 120.095 121.223 0.014 0.000 2.658 473 L HA 0.661 5.037 4.340 0.060 0.000 0.222 473 L C 1.554 178.436 176.870 0.019 0.000 1.033 473 L CA 2.480 57.342 54.840 0.036 0.000 0.949 473 L CB 0.277 42.365 42.059 0.048 0.000 1.698 473 L HN 1.903 nan 8.230 nan 0.000 0.498 474 G N 0.178 108.959 108.800 -0.032 0.000 2.466 474 G HA2 -0.122 3.874 3.960 0.060 0.000 0.218 474 G HA3 -0.122 3.874 3.960 0.060 0.000 0.218 474 G C -2.649 172.121 174.900 -0.216 0.000 1.237 474 G CA -0.269 44.778 45.100 -0.088 0.000 0.954 474 G HN 0.340 nan 8.290 nan 0.000 0.580 475 P HA 0.502 nan 4.420 nan 0.000 0.271 475 P C -0.614 176.520 177.300 -0.275 0.000 1.216 475 P CA 0.163 62.975 63.100 -0.480 0.000 0.776 475 P CB 1.826 33.093 31.700 -0.721 0.000 0.881 476 V N 4.502 124.272 119.914 -0.239 0.000 2.851 476 V HA 0.468 4.625 4.120 0.060 0.000 0.307 476 V C -1.470 174.535 176.094 -0.149 0.000 1.129 476 V CA -0.961 61.246 62.300 -0.155 0.000 0.932 476 V CB 2.271 34.035 31.823 -0.097 0.000 1.024 476 V HN 0.398 nan 8.190 nan 0.000 0.426 477 L N 6.117 127.282 121.223 -0.095 0.000 2.329 477 L HA 0.728 5.104 4.340 0.060 0.000 0.279 477 L C -0.353 176.476 176.870 -0.069 0.000 1.014 477 L CA 0.240 55.039 54.840 -0.068 0.000 0.814 477 L CB 1.947 44.020 42.059 0.022 0.000 1.257 477 L HN 0.832 nan 8.230 nan 0.000 0.424 478 Q N 4.480 124.195 119.800 -0.142 0.000 2.365 478 Q HA 0.771 5.147 4.340 0.060 0.000 0.269 478 Q C -1.479 174.535 176.000 0.024 0.000 1.061 478 Q CA -0.823 54.899 55.803 -0.136 0.000 0.816 478 Q CB 2.592 31.055 28.738 -0.459 0.000 1.325 478 Q HN 0.627 nan 8.270 nan 0.000 0.446 479 I N 0.763 121.485 120.570 0.254 0.000 2.686 479 I HA 0.738 4.944 4.170 0.060 0.000 0.295 479 I C -1.208 175.237 176.117 0.547 0.000 1.114 479 I CA -1.121 60.403 61.300 0.374 0.000 1.038 479 I CB 2.515 40.654 38.000 0.232 0.000 1.238 479 I HN 0.851 nan 8.210 nan 0.000 0.420 480 A N 4.609 127.738 122.820 0.514 0.000 2.569 480 A HA 0.527 4.883 4.320 0.060 0.000 0.282 480 A C -0.772 177.034 177.584 0.370 0.000 1.165 480 A CA -0.568 51.797 52.037 0.547 0.000 0.747 480 A CB 0.632 20.056 19.000 0.706 0.000 1.215 480 A HN 0.726 nan 8.150 nan 0.000 0.431 481 E N 0.872 121.167 120.200 0.158 0.000 2.343 481 E HA 0.603 4.990 4.350 0.060 0.000 0.269 481 E C 0.647 177.303 176.600 0.094 0.000 1.047 481 E CA 0.328 56.735 56.400 0.011 0.000 0.874 481 E CB 1.610 31.096 29.700 -0.357 0.000 1.033 481 E HN 0.872 nan 8.360 nan 0.000 0.409 482 G N 0.958 109.853 108.800 0.158 0.000 2.450 482 G HA2 0.341 4.337 3.960 0.060 0.000 0.273 482 G HA3 0.341 4.337 3.960 0.060 0.000 0.273 482 G C -1.952 173.042 174.900 0.156 0.000 1.221 482 G CA -0.617 44.591 45.100 0.179 0.000 0.900 482 G HN 0.391 nan 8.290 nan 0.000 0.483 483 Y N -0.390 120.042 120.300 0.219 0.000 2.588 483 Y HA 0.619 5.205 4.550 0.061 0.000 0.343 483 Y C 0.603 176.669 175.900 0.275 0.000 1.065 483 Y CA -0.281 57.966 58.100 0.245 0.000 1.038 483 Y CB 2.264 40.815 38.460 0.152 0.000 1.297 483 Y HN 0.748 nan 8.280 nan 0.000 0.467 484 T N -0.243 114.579 114.554 0.447 0.000 2.913 484 T HA 0.714 5.101 4.350 0.060 0.000 0.287 484 T C -0.378 174.514 174.700 0.319 0.000 1.008 484 T CA -0.573 61.761 62.100 0.391 0.000 1.067 484 T CB 0.999 70.058 68.868 0.317 0.000 0.996 484 T HN 0.743 nan 8.240 nan 0.000 0.513 485 V N -1.305 118.792 119.914 0.305 0.000 3.074 485 V HA 0.712 4.868 4.120 0.060 0.000 0.314 485 V C -1.205 175.004 176.094 0.191 0.000 1.117 485 V CA -1.167 61.256 62.300 0.206 0.000 1.014 485 V CB 2.166 34.078 31.823 0.149 0.000 1.057 485 V HN 0.899 nan 8.190 nan 0.000 0.438 486 D N 1.897 122.355 120.400 0.097 0.000 2.192 486 D HA 0.690 5.367 4.640 0.060 0.000 0.246 486 D C -0.663 175.612 176.300 -0.041 0.000 1.042 486 D CA -0.024 54.007 54.000 0.051 0.000 0.847 486 D CB 2.353 43.172 40.800 0.031 0.000 1.186 486 D HN 0.547 nan 8.370 nan 0.000 0.461 487 L N 2.046 123.198 121.223 -0.119 0.000 2.333 487 L HA 0.426 4.802 4.340 0.060 0.000 0.269 487 L C -2.186 174.555 176.870 -0.215 0.000 1.010 487 L CA -1.948 52.748 54.840 -0.240 0.000 0.818 487 L CB 1.725 43.519 42.059 -0.443 0.000 1.306 487 L HN 0.042 nan 8.230 nan 0.000 0.430 488 P HA -0.016 nan 4.420 nan 0.000 0.266 488 P C 0.435 177.620 177.300 -0.191 0.000 1.195 488 P CA 0.043 62.968 63.100 -0.292 0.000 0.768 488 P CB 0.657 32.053 31.700 -0.506 0.000 0.838 489 E N 1.729 121.868 120.200 -0.102 0.000 2.086 489 E HA -0.313 4.073 4.350 0.060 0.000 0.200 489 E C 1.446 178.031 176.600 -0.025 0.000 1.012 489 E CA 1.273 57.657 56.400 -0.026 0.000 0.812 489 E CB 0.017 29.708 29.700 -0.015 0.000 0.743 489 E HN 0.401 nan 8.360 nan 0.000 0.453 490 E N 0.020 120.168 120.200 -0.086 0.000 2.274 490 E HA -0.098 4.289 4.350 0.060 0.000 0.194 490 E C 1.959 178.473 176.600 -0.143 0.000 0.996 490 E CA 0.368 56.713 56.400 -0.092 0.000 0.840 490 E CB 0.253 29.899 29.700 -0.091 0.000 0.772 490 E HN 0.171 nan 8.360 nan 0.000 0.491 491 V N -0.163 119.615 119.914 -0.226 0.000 2.379 491 V HA -0.194 3.962 4.120 0.060 0.000 0.243 491 V C 2.349 178.281 176.094 -0.271 0.000 1.035 491 V CA 1.863 63.978 62.300 -0.308 0.000 1.035 491 V CB -0.624 30.885 31.823 -0.524 0.000 0.673 491 V HN 0.342 nan 8.190 nan 0.000 0.457 492 H N 0.887 119.799 119.070 -0.264 0.000 2.319 492 H HA -0.199 4.393 4.556 0.060 0.000 0.299 492 H C 2.019 177.329 175.328 -0.029 0.000 1.092 492 H CA 2.263 58.234 56.048 -0.129 0.000 1.302 492 H CB -0.300 29.475 29.762 0.022 0.000 1.373 492 H HN 0.366 nan 8.280 nan 0.000 0.497 493 D N -0.178 120.121 120.400 -0.168 0.000 2.133 493 D HA -0.147 4.529 4.640 0.060 0.000 0.195 493 D C 2.443 178.638 176.300 -0.175 0.000 0.997 493 D CA 1.486 55.383 54.000 -0.173 0.000 0.840 493 D CB -0.305 40.470 40.800 -0.042 0.000 0.947 493 D HN 0.327 nan 8.370 nan 0.000 0.452 494 V N 1.130 120.946 119.914 -0.164 0.000 2.307 494 V HA -0.197 3.959 4.120 0.060 0.000 0.245 494 V C 2.651 178.663 176.094 -0.136 0.000 1.045 494 V CA 1.086 63.309 62.300 -0.130 0.000 1.024 494 V CB -0.434 31.311 31.823 -0.130 0.000 0.651 494 V HN 0.197 nan 8.190 nan 0.000 0.449 495 L N 0.023 121.097 121.223 -0.248 0.000 2.093 495 L HA -0.161 4.216 4.340 0.060 0.000 0.208 495 L C 2.379 179.260 176.870 0.017 0.000 1.085 495 L CA 1.897 56.601 54.840 -0.227 0.000 0.755 495 L CB -0.722 40.980 42.059 -0.594 0.000 0.904 495 L HN 0.400 nan 8.230 nan 0.000 0.435 496 D N 0.391 120.724 120.400 -0.112 0.000 2.084 496 D HA -0.174 4.503 4.640 0.060 0.000 0.196 496 D C 2.135 178.428 176.300 -0.012 0.000 0.985 496 D CA 1.203 55.157 54.000 -0.075 0.000 0.826 496 D CB 0.174 40.736 40.800 -0.396 0.000 0.978 496 D HN -0.062 nan 8.370 nan 0.000 0.456 497 K N 0.304 120.674 120.400 -0.049 0.000 2.152 497 K HA -0.129 4.227 4.320 0.060 0.000 0.206 497 K C 2.033 178.631 176.600 -0.002 0.000 1.048 497 K CA 0.980 57.250 56.287 -0.028 0.000 0.933 497 K CB -0.393 32.087 32.500 -0.033 0.000 0.721 497 K HN 0.481 nan 8.250 nan 0.000 0.447 498 R N -0.039 120.487 120.500 0.044 0.000 2.320 498 R HA 0.125 4.501 4.340 0.060 0.000 0.211 498 R C 0.861 177.221 176.300 0.100 0.000 0.931 498 R CA 0.469 56.614 56.100 0.074 0.000 1.071 498 R CB 0.044 30.418 30.300 0.124 0.000 1.025 498 R HN -0.108 nan 8.270 nan 0.000 0.495 499 T N -0.368 114.248 114.554 0.103 0.000 3.556 499 T HA 0.152 4.539 4.350 0.060 0.000 0.204 499 T C -0.226 174.431 174.700 -0.071 0.000 0.896 499 T CA 0.088 62.250 62.100 0.103 0.000 1.380 499 T CB 0.367 69.404 68.868 0.282 0.000 1.584 499 T HN 0.090 nan 8.240 nan 0.000 0.411 500 D N 1.264 121.589 120.400 -0.125 0.000 2.752 500 D HA 0.196 4.873 4.640 0.060 0.000 0.242 500 D C -2.136 174.011 176.300 -0.255 0.000 1.295 500 D CA -0.878 52.874 54.000 -0.414 0.000 0.846 500 D CB 1.695 41.927 40.800 -0.947 0.000 1.454 500 D HN 0.116 nan 8.370 nan 0.000 0.535 501 P HA -0.138 nan 4.420 nan 0.000 0.226 501 P C 1.134 178.428 177.300 -0.011 0.000 1.146 501 P CA 1.052 64.128 63.100 -0.040 0.000 0.773 501 P CB 0.025 31.705 31.700 -0.032 0.000 0.772 502 T N -7.003 107.508 114.554 -0.072 0.000 3.107 502 T HA 0.078 4.464 4.350 0.060 0.000 0.249 502 T C 0.332 175.192 174.700 0.267 0.000 1.096 502 T CA -0.460 61.681 62.100 0.068 0.000 1.012 502 T CB -0.332 68.587 68.868 0.086 0.000 0.977 502 T HN -0.106 nan 8.240 nan 0.000 0.527 503 W N 2.468 123.754 121.300 -0.023 0.000 2.485 503 W HA 0.544 5.242 4.660 0.062 0.000 0.364 503 W C -2.679 173.725 176.519 -0.193 0.000 1.171 503 W CA -3.241 54.047 57.345 -0.094 0.000 1.304 503 W CB 0.079 29.502 29.460 -0.061 0.000 1.335 503 W HN -0.147 nan 8.180 nan 0.000 0.643 504 P HA 0.131 nan 4.420 nan 0.000 0.282 504 P C -0.376 176.767 177.300 -0.261 0.000 1.262 504 P CA 0.116 62.884 63.100 -0.554 0.000 0.773 504 P CB 1.199 32.194 31.700 -1.175 0.000 0.879 505 T N 2.740 117.217 114.554 -0.128 0.000 2.824 505 T HA 0.474 4.861 4.350 0.060 0.000 0.280 505 T C -0.223 174.467 174.700 -0.016 0.000 0.995 505 T CA -0.036 62.050 62.100 -0.025 0.000 1.009 505 T CB 0.745 69.628 68.868 0.024 0.000 0.955 505 T HN 0.271 nan 8.240 nan 0.000 0.452 506 T N 2.910 117.422 114.554 -0.070 0.000 2.881 506 T HA 0.331 4.717 4.350 0.060 0.000 0.291 506 T C -1.080 173.614 174.700 -0.009 0.000 0.990 506 T CA -0.609 61.512 62.100 0.036 0.000 0.976 506 T CB 0.580 69.529 68.868 0.136 0.000 0.970 506 T HN 0.513 nan 8.240 nan 0.000 0.438 507 W N 3.673 125.127 121.300 0.258 0.000 2.332 507 W HA 0.612 5.309 4.660 0.061 0.000 0.306 507 W C -0.324 176.387 176.519 0.319 0.000 1.149 507 W CA -0.900 56.592 57.345 0.245 0.000 1.271 507 W CB 0.616 30.159 29.460 0.138 0.000 1.243 507 W HN 0.531 nan 8.180 nan 0.000 0.459 508 F N 4.470 124.654 119.950 0.389 0.000 2.495 508 F HA 0.729 5.293 4.527 0.061 0.000 0.327 508 F C -1.024 174.943 175.800 0.277 0.000 1.103 508 F CA -1.434 56.732 58.000 0.277 0.000 0.949 508 F CB 1.147 40.253 39.000 0.177 0.000 1.142 508 F HN -0.066 nan 8.300 nan 0.000 0.457 509 V N 7.731 127.335 119.914 -0.517 0.000 2.443 509 V HA 0.409 4.565 4.120 0.060 0.000 0.293 509 V C -2.278 173.320 176.094 -0.826 0.000 1.021 509 V CA -1.600 60.429 62.300 -0.452 0.000 0.848 509 V CB 1.665 33.441 31.823 -0.078 0.000 0.998 509 V HN 0.637 nan 8.190 nan 0.000 0.424 510 P HA 0.246 nan 4.420 nan 0.000 0.278 510 P C -0.764 176.529 177.300 -0.012 0.000 1.238 510 P CA -0.589 62.314 63.100 -0.329 0.000 0.794 510 P CB 0.949 32.683 31.700 0.056 0.000 0.955 511 N N 1.781 120.513 118.700 0.052 0.000 2.497 511 N HA 0.168 4.944 4.740 0.060 0.000 0.268 511 N C 0.060 175.622 175.510 0.087 0.000 1.171 511 N CA 0.101 53.181 53.050 0.050 0.000 0.948 511 N CB 0.008 38.480 38.487 -0.026 0.000 1.069 511 N HN 0.371 nan 8.380 nan 0.000 0.460 512 L N 0.797 122.079 121.223 0.097 0.000 2.343 512 L HA 0.383 4.759 4.340 0.060 0.000 0.275 512 L C 1.595 178.514 176.870 0.082 0.000 1.056 512 L CA -0.409 54.519 54.840 0.146 0.000 0.804 512 L CB 1.437 43.572 42.059 0.127 0.000 1.203 512 L HN 0.648 nan 8.230 nan 0.000 0.440 513 T N -3.502 111.121 114.554 0.115 0.000 3.003 513 T HA 0.215 4.601 4.350 0.060 0.000 0.261 513 T C 1.167 175.912 174.700 0.075 0.000 1.003 513 T CA 0.383 62.518 62.100 0.059 0.000 0.917 513 T CB 0.671 69.553 68.868 0.024 0.000 1.084 513 T HN 0.932 nan 8.240 nan 0.000 0.522 514 G N 1.060 109.920 108.800 0.100 0.000 2.184 514 G HA2 -0.212 3.785 3.960 0.060 0.000 0.264 514 G HA3 -0.212 3.785 3.960 0.060 0.000 0.264 514 G C -0.182 174.764 174.900 0.078 0.000 0.975 514 G CA 0.520 45.667 45.100 0.078 0.000 0.642 514 G HN 0.706 nan 8.290 nan 0.000 0.536 515 E N -1.601 118.659 120.200 0.101 0.000 2.459 515 E HA 0.557 4.944 4.350 0.060 0.000 0.275 515 E C 1.059 177.734 176.600 0.125 0.000 0.987 515 E CA -0.667 55.786 56.400 0.089 0.000 0.828 515 E CB 1.209 30.949 29.700 0.066 0.000 1.428 515 E HN 1.268 nan 8.360 nan 0.000 0.457 516 G N 0.920 109.774 108.800 0.090 0.000 2.634 516 G HA2 -0.377 3.619 3.960 0.060 0.000 0.309 516 G HA3 -0.377 3.619 3.960 0.060 0.000 0.309 516 G C 0.662 175.594 174.900 0.054 0.000 1.265 516 G CA 0.614 45.768 45.100 0.090 0.000 0.998 516 G HN 0.755 nan 8.290 nan 0.000 0.551 517 A N -1.007 121.821 122.820 0.014 0.000 2.307 517 A HA 0.640 4.997 4.320 0.060 0.000 0.218 517 A C 0.964 178.283 177.584 -0.442 0.000 1.228 517 A CA 0.866 52.770 52.037 -0.221 0.000 0.857 517 A CB -0.174 18.628 19.000 -0.329 0.000 0.897 517 A HN 0.692 nan 8.150 nan 0.000 0.495 518 F N -0.461 119.505 119.950 0.026 0.000 2.855 518 F HA 0.284 4.846 4.527 0.060 0.000 0.317 518 F C 1.412 177.229 175.800 0.028 0.000 1.169 518 F CA -0.260 57.759 58.000 0.032 0.000 1.299 518 F CB 0.514 39.535 39.000 0.035 0.000 0.962 518 F HN 0.059 nan 8.300 nan 0.000 0.506 519 K N 0.410 120.879 120.400 0.115 0.000 2.167 519 K HA -0.013 4.343 4.320 0.060 0.000 0.203 519 K C -0.229 176.422 176.600 0.084 0.000 1.052 519 K CA 1.148 57.491 56.287 0.093 0.000 0.956 519 K CB -0.026 32.512 32.500 0.063 0.000 0.735 519 K HN 0.414 nan 8.250 nan 0.000 0.451 520 D N -3.131 117.309 120.400 0.067 0.000 2.639 520 D HA 0.057 4.734 4.640 0.060 0.000 0.271 520 D C 0.575 176.892 176.300 0.028 0.000 1.254 520 D CA -0.757 53.283 54.000 0.067 0.000 0.810 520 D CB 0.973 41.816 40.800 0.072 0.000 1.351 520 D HN -0.308 nan 8.370 nan 0.000 0.427 521 V N -0.179 119.764 119.914 0.049 0.000 2.407 521 V HA -0.246 3.910 4.120 0.060 0.000 0.248 521 V C 1.976 177.934 176.094 -0.226 0.000 1.055 521 V CA 1.822 64.131 62.300 0.016 0.000 1.049 521 V CB -1.064 30.879 31.823 0.200 0.000 0.662 521 V HN 0.661 nan 8.190 nan 0.000 0.455 522 Y N 1.705 121.644 120.300 -0.602 0.000 2.128 522 Y HA -0.285 4.302 4.550 0.062 0.000 0.284 522 Y C 2.706 178.365 175.900 -0.401 0.000 1.154 522 Y CA 1.987 59.537 58.100 -0.916 0.000 1.149 522 Y CB -0.445 37.576 38.460 -0.732 0.000 0.976 522 Y HN 0.216 nan 8.280 nan 0.000 0.505 523 S N -0.504 115.019 115.700 -0.296 0.000 2.399 523 S HA -0.182 4.324 4.470 0.060 0.000 0.231 523 S C 2.084 176.475 174.600 -0.348 0.000 1.022 523 S CA 1.304 59.321 58.200 -0.304 0.000 0.983 523 S CB -0.638 62.492 63.200 -0.115 0.000 0.803 523 S HN 0.365 nan 8.310 nan 0.000 0.480 524 V N 1.836 121.560 119.914 -0.316 0.000 2.343 524 V HA -0.175 3.982 4.120 0.060 0.000 0.247 524 V C 2.240 178.258 176.094 -0.126 0.000 1.051 524 V CA 2.047 64.177 62.300 -0.282 0.000 1.036 524 V CB -0.543 31.189 31.823 -0.151 0.000 0.654 524 V HN 0.531 nan 8.190 nan 0.000 0.451 525 M N 0.477 119.963 119.600 -0.191 0.000 2.200 525 M HA -0.128 4.388 4.480 0.060 0.000 0.265 525 M C 2.010 178.213 176.300 -0.162 0.000 1.066 525 M CA 1.974 57.199 55.300 -0.125 0.000 1.127 525 M CB -0.326 32.208 32.600 -0.110 0.000 1.379 525 M HN 0.393 nan 8.290 nan 0.000 0.420 526 N N 0.794 119.237 118.700 -0.429 0.000 2.223 526 N HA -0.133 4.643 4.740 0.060 0.000 0.185 526 N C 0.995 176.403 175.510 -0.171 0.000 1.016 526 N CA 1.373 54.187 53.050 -0.392 0.000 0.863 526 N CB -0.152 37.913 38.487 -0.703 0.000 0.983 526 N HN 0.440 nan 8.380 nan 0.000 0.429 527 N N -0.713 117.904 118.700 -0.139 0.000 2.398 527 N HA -0.077 4.700 4.740 0.060 0.000 0.188 527 N C -0.490 175.023 175.510 0.006 0.000 1.122 527 N CA -0.065 52.938 53.050 -0.078 0.000 0.866 527 N CB 0.043 38.455 38.487 -0.124 0.000 0.970 527 N HN 0.362 nan 8.380 nan 0.000 0.462 528 W N 1.160 122.379 121.300 -0.134 0.000 2.251 528 W HA 0.083 4.783 4.660 0.066 0.000 0.327 528 W C 1.107 177.579 176.519 -0.079 0.000 1.361 528 W CA -0.161 57.133 57.345 -0.085 0.000 1.234 528 W CB 0.818 30.239 29.460 -0.063 0.000 1.212 528 W HN 0.039 nan 8.180 nan 0.000 0.557 529 G N 3.106 111.670 108.800 -0.393 0.000 3.088 529 G HA2 0.365 4.362 3.960 0.060 0.000 0.212 529 G HA3 0.365 4.362 3.960 0.060 0.000 0.212 529 G C -0.084 174.710 174.900 -0.176 0.000 1.173 529 G CA 0.534 45.482 45.100 -0.254 0.000 0.779 529 G HN 0.534 nan 8.290 nan 0.000 0.540 530 A N -0.145 122.618 122.820 -0.095 0.000 2.581 530 A HA 0.522 4.879 4.320 0.060 0.000 0.290 530 A C 0.508 178.157 177.584 0.108 0.000 1.119 530 A CA -0.106 51.912 52.037 -0.032 0.000 0.670 530 A CB 0.094 19.043 19.000 -0.085 0.000 1.280 530 A HN 0.187 nan 8.150 nan 0.000 0.425 531 N N -0.795 117.887 118.700 -0.031 0.000 2.446 531 N HA 0.042 4.818 4.740 0.060 0.000 0.179 531 N C 0.383 175.927 175.510 0.057 0.000 1.054 531 N CA 0.675 53.708 53.050 -0.028 0.000 0.905 531 N CB -0.165 38.223 38.487 -0.165 0.000 0.973 531 N HN 0.743 nan 8.380 nan 0.000 0.448 532 H N -0.888 118.238 119.070 0.094 0.000 2.595 532 H HA 0.655 5.246 4.556 0.059 0.000 0.346 532 H C -0.445 174.929 175.328 0.077 0.000 1.181 532 H CA -1.246 54.796 56.048 -0.011 0.000 1.242 532 H CB 1.684 31.344 29.762 -0.170 0.000 1.652 532 H HN 0.327 nan 8.280 nan 0.000 0.548 533 C N -0.324 119.003 119.300 0.046 0.000 3.318 533 C HA 0.720 5.217 4.460 0.060 0.000 0.322 533 C C -0.552 174.348 174.990 -0.150 0.000 1.398 533 C CA -0.916 58.156 59.018 0.090 0.000 1.339 533 C CB 1.288 29.032 27.740 0.007 0.000 1.668 533 C HN 0.724 nan 8.230 nan 0.000 0.462 534 S N 0.342 116.003 115.700 -0.065 0.000 2.473 534 S HA 0.800 5.307 4.470 0.060 0.000 0.307 534 S C -0.927 173.647 174.600 -0.043 0.000 1.094 534 S CA -0.569 57.578 58.200 -0.088 0.000 1.070 534 S CB 0.352 63.521 63.200 -0.052 0.000 1.019 534 S HN 0.664 nan 8.310 nan 0.000 0.480 535 I N 3.452 123.999 120.570 -0.038 0.000 2.354 535 I HA 0.445 4.652 4.170 0.060 0.000 0.292 535 I C 0.124 176.264 176.117 0.038 0.000 0.989 535 I CA -0.523 60.755 61.300 -0.036 0.000 1.188 535 I CB 1.901 39.874 38.000 -0.045 0.000 1.342 535 I HN 0.514 nan 8.210 nan 0.000 0.457 536 S N 5.275 121.005 115.700 0.049 0.000 2.536 536 S HA 0.448 4.954 4.470 0.060 0.000 0.298 536 S C -0.836 173.820 174.600 0.093 0.000 1.083 536 S CA -0.516 57.741 58.200 0.094 0.000 0.995 536 S CB 1.043 64.298 63.200 0.092 0.000 1.058 536 S HN 0.439 nan 8.310 nan 0.000 0.488 537 Y N 4.176 124.495 120.300 0.033 0.000 2.397 537 Y HA 0.473 5.059 4.550 0.060 0.000 0.335 537 Y C 0.595 176.493 175.900 -0.002 0.000 1.213 537 Y CA 1.383 59.489 58.100 0.011 0.000 1.391 537 Y CB -0.010 38.451 38.460 0.002 0.000 1.293 537 Y HN 1.222 nan 8.280 nan 0.000 0.557 538 G N 3.509 111.627 108.800 -1.137 0.000 2.756 538 G HA2 -0.222 3.774 3.960 0.060 0.000 0.678 538 G HA3 -0.222 3.774 3.960 0.060 0.000 0.678 538 G C -1.455 173.245 174.900 -0.334 0.000 1.349 538 G CA -0.520 44.023 45.100 -0.930 0.000 0.847 538 G HN 1.057 nan 8.290 nan 0.000 0.548 539 H N 0.209 119.103 119.070 -0.293 0.000 2.724 539 H HA 0.437 5.029 4.556 0.060 0.000 0.278 539 H C 1.383 176.643 175.328 -0.114 0.000 1.159 539 H CA -0.083 55.860 56.048 -0.175 0.000 1.254 539 H CB 0.341 30.009 29.762 -0.156 0.000 1.412 539 H HN 0.581 nan 8.280 nan 0.000 0.488 540 I N -0.568 120.023 120.570 0.035 0.000 3.927 540 I HA 0.351 4.557 4.170 0.060 0.000 0.332 540 I C 1.620 177.741 176.117 0.006 0.000 1.485 540 I CA -0.281 61.025 61.300 0.011 0.000 1.131 540 I CB 0.480 38.488 38.000 0.013 0.000 1.092 540 I HN 0.508 nan 8.210 nan 0.000 0.410 541 G N 1.665 110.465 108.800 0.001 0.000 2.440 541 G HA2 -0.247 3.749 3.960 0.060 0.000 0.218 541 G HA3 -0.247 3.749 3.960 0.060 0.000 0.218 541 G C 1.674 176.539 174.900 -0.058 0.000 1.154 541 G CA 1.032 46.120 45.100 -0.020 0.000 0.767 541 G HN 0.565 nan 8.290 nan 0.000 0.552 542 A N 0.979 123.769 122.820 -0.049 0.000 1.933 542 A HA -0.048 4.308 4.320 0.060 0.000 0.218 542 A C 2.095 179.656 177.584 -0.037 0.000 1.175 542 A CA 2.092 54.100 52.037 -0.048 0.000 0.628 542 A CB -0.347 18.638 19.000 -0.025 0.000 0.814 542 A HN 0.292 nan 8.150 nan 0.000 0.444 543 D N 0.060 120.439 120.400 -0.035 0.000 2.117 543 D HA -0.081 4.595 4.640 0.060 0.000 0.198 543 D C 1.947 178.203 176.300 -0.072 0.000 0.982 543 D CA 0.906 54.878 54.000 -0.047 0.000 0.828 543 D CB -0.341 40.435 40.800 -0.040 0.000 0.967 543 D HN 0.446 nan 8.370 nan 0.000 0.464 544 L N 0.485 121.673 121.223 -0.058 0.000 2.083 544 L HA -0.109 4.267 4.340 0.060 0.000 0.209 544 L C 2.520 179.323 176.870 -0.112 0.000 1.083 544 L CA 0.607 55.403 54.840 -0.072 0.000 0.752 544 L CB -0.214 41.843 42.059 -0.003 0.000 0.899 544 L HN 0.007 nan 8.230 nan 0.000 0.433 545 I N -0.656 119.846 120.570 -0.113 0.000 2.226 545 I HA -0.283 3.924 4.170 0.060 0.000 0.245 545 I C 2.483 178.522 176.117 -0.130 0.000 1.100 545 I CA 1.517 62.731 61.300 -0.144 0.000 1.374 545 I CB -0.367 37.513 38.000 -0.199 0.000 1.057 545 I HN 0.260 nan 8.210 nan 0.000 0.413 546 T N 1.307 115.806 114.554 -0.092 0.000 2.708 546 T HA -0.202 4.184 4.350 0.060 0.000 0.266 546 T C 1.946 176.575 174.700 -0.118 0.000 1.037 546 T CA 1.398 63.455 62.100 -0.072 0.000 1.146 546 T CB -0.397 68.439 68.868 -0.054 0.000 0.865 546 T HN 0.331 nan 8.240 nan 0.000 0.435 547 L N 0.868 121.988 121.223 -0.173 0.000 2.012 547 L HA -0.103 4.273 4.340 0.060 0.000 0.210 547 L C 2.687 179.407 176.870 -0.249 0.000 1.073 547 L CA 1.756 56.451 54.840 -0.241 0.000 0.748 547 L CB -0.579 41.286 42.059 -0.322 0.000 0.891 547 L HN 0.265 nan 8.230 nan 0.000 0.431 548 A N -0.195 122.488 122.820 -0.229 0.000 1.933 548 A HA -0.236 4.120 4.320 0.060 0.000 0.218 548 A C 2.488 180.024 177.584 -0.081 0.000 1.175 548 A CA 2.018 53.958 52.037 -0.160 0.000 0.628 548 A CB -1.016 17.920 19.000 -0.106 0.000 0.814 548 A HN 0.710 nan 8.150 nan 0.000 0.444 549 S N -0.013 115.602 115.700 -0.142 0.000 2.402 549 S HA -0.090 4.416 4.470 0.060 0.000 0.229 549 S C 1.838 176.340 174.600 -0.164 0.000 1.021 549 S CA 1.339 59.386 58.200 -0.255 0.000 0.974 549 S CB -0.721 62.053 63.200 -0.710 0.000 0.800 549 S HN 0.486 nan 8.310 nan 0.000 0.484 550 I N 1.220 121.747 120.570 -0.072 0.000 2.315 550 I HA -0.063 4.144 4.170 0.060 0.000 0.248 550 I C 1.984 178.122 176.117 0.035 0.000 1.117 550 I CA 1.116 62.425 61.300 0.014 0.000 1.404 550 I CB -0.295 37.715 38.000 0.016 0.000 1.071 550 I HN 0.282 nan 8.210 nan 0.000 0.419 551 L N -0.078 121.158 121.223 0.021 0.000 2.599 551 L HA 0.072 4.448 4.340 0.060 0.000 0.230 551 L C 0.741 177.736 176.870 0.209 0.000 1.141 551 L CA 0.188 55.084 54.840 0.093 0.000 0.877 551 L CB -0.248 41.853 42.059 0.071 0.000 1.009 551 L HN 0.218 nan 8.230 nan 0.000 0.447 552 R N 0.056 120.679 120.500 0.204 0.000 3.651 552 R HA -0.148 4.228 4.340 0.060 0.000 0.292 552 R C -0.461 176.009 176.300 0.282 0.000 1.161 552 R CA 0.453 56.716 56.100 0.271 0.000 0.787 552 R CB -1.854 28.555 30.300 0.181 0.000 1.249 552 R HN 0.273 nan 8.270 nan 0.000 0.476 553 I N 2.054 122.743 120.570 0.198 0.000 2.312 553 I HA 0.284 4.491 4.170 0.060 0.000 0.290 553 I C -1.653 174.462 176.117 -0.004 0.000 1.008 553 I CA -2.297 59.058 61.300 0.091 0.000 1.226 553 I CB 1.229 39.274 38.000 0.074 0.000 1.371 553 I HN -0.163 nan 8.210 nan 0.000 0.468 554 P HA 0.066 nan 4.420 nan 0.000 0.272 554 P C -0.603 176.562 177.300 -0.224 0.000 1.223 554 P CA -0.148 62.773 63.100 -0.299 0.000 0.784 554 P CB 1.378 32.599 31.700 -0.797 0.000 0.923 555 V N 4.316 124.142 119.914 -0.146 0.000 2.294 555 V HA 0.095 4.251 4.120 0.060 0.000 0.272 555 V C 1.854 177.994 176.094 0.078 0.000 1.027 555 V CA -0.447 61.854 62.300 0.002 0.000 0.823 555 V CB 0.152 32.026 31.823 0.086 0.000 1.030 555 V HN 0.654 nan 8.190 nan 0.000 0.457 556 N N 4.745 123.493 118.700 0.080 0.000 2.459 556 N HA -0.012 4.764 4.740 0.060 0.000 0.181 556 N C 0.283 175.886 175.510 0.155 0.000 1.046 556 N CA 0.530 53.697 53.050 0.195 0.000 0.904 556 N CB 0.760 39.342 38.487 0.158 0.000 0.964 556 N HN 0.628 nan 8.380 nan 0.000 0.444 557 M N 0.279 119.971 119.600 0.154 0.000 2.294 557 M HA 0.231 4.747 4.480 0.060 0.000 0.280 557 M C -2.291 174.225 176.300 0.360 0.000 1.085 557 M CA -0.463 54.959 55.300 0.203 0.000 0.969 557 M CB 1.641 34.313 32.600 0.119 0.000 1.770 557 M HN 0.327 nan 8.290 nan 0.000 0.485 558 H N 1.974 121.259 119.070 0.358 0.000 3.060 558 H HA 0.485 5.077 4.556 0.059 0.000 0.330 558 H C -1.741 173.485 175.328 -0.169 0.000 1.305 558 H CA -0.809 55.348 56.048 0.181 0.000 1.209 558 H CB 0.491 30.301 29.762 0.080 0.000 1.913 558 H HN 0.626 nan 8.280 nan 0.000 0.534 559 N N 1.642 120.105 118.700 -0.395 0.000 2.401 559 N HA 0.173 4.950 4.740 0.060 0.000 0.264 559 N C -1.087 174.306 175.510 -0.195 0.000 1.238 559 N CA -0.341 52.295 53.050 -0.691 0.000 0.889 559 N CB 0.351 38.009 38.487 -1.382 0.000 1.196 559 N HN 0.321 nan 8.380 nan 0.000 0.511 560 V N 1.554 121.563 119.914 0.159 0.000 2.498 560 V HA 0.315 4.471 4.120 0.060 0.000 0.279 560 V C -1.930 174.217 176.094 0.089 0.000 1.048 560 V CA -1.426 60.915 62.300 0.068 0.000 0.967 560 V CB 0.989 32.804 31.823 -0.015 0.000 0.988 560 V HN 0.135 nan 8.190 nan 0.000 0.473 561 P HA 0.048 nan 4.420 nan 0.000 0.262 561 P C 0.806 178.145 177.300 0.064 0.000 1.182 561 P CA 0.185 63.304 63.100 0.031 0.000 0.761 561 P CB 0.453 32.160 31.700 0.013 0.000 0.795 562 E N 2.569 122.817 120.200 0.080 0.000 2.267 562 E HA -0.227 4.160 4.350 0.060 0.000 0.197 562 E C 1.505 178.151 176.600 0.076 0.000 0.998 562 E CA 0.925 57.384 56.400 0.099 0.000 0.830 562 E CB 0.080 29.837 29.700 0.096 0.000 0.751 562 E HN 0.643 nan 8.360 nan 0.000 0.491 563 E N 0.910 121.142 120.200 0.053 0.000 2.347 563 E HA -0.150 4.236 4.350 0.060 0.000 0.196 563 E C 1.339 177.957 176.600 0.031 0.000 1.008 563 E CA 0.745 57.170 56.400 0.041 0.000 0.852 563 E CB 0.022 29.737 29.700 0.024 0.000 0.783 563 E HN 0.048 nan 8.360 nan 0.000 0.505 564 K N 0.799 121.216 120.400 0.029 0.000 2.393 564 K HA 0.265 4.621 4.320 0.060 0.000 0.193 564 K C 0.850 177.475 176.600 0.042 0.000 1.026 564 K CA -0.165 56.130 56.287 0.013 0.000 1.064 564 K CB 0.370 32.868 32.500 -0.002 0.000 0.833 564 K HN 0.226 nan 8.250 nan 0.000 0.521 565 I N 1.870 122.479 120.570 0.064 0.000 2.517 565 I HA -0.045 4.161 4.170 0.060 0.000 0.285 565 I C -0.261 175.971 176.117 0.192 0.000 1.106 565 I CA -0.073 61.272 61.300 0.076 0.000 1.402 565 I CB 0.036 38.077 38.000 0.070 0.000 1.399 565 I HN -0.167 nan 8.210 nan 0.000 0.535 566 F N 7.951 127.894 119.950 -0.012 0.000 2.513 566 F HA 0.534 5.098 4.527 0.062 0.000 0.358 566 F C -0.268 175.597 175.800 0.108 0.000 1.118 566 F CA -0.684 57.350 58.000 0.056 0.000 1.037 566 F CB 0.481 39.514 39.000 0.055 0.000 1.276 566 F HN 0.367 nan 8.300 nan 0.000 0.446 567 R N 4.490 124.864 120.500 -0.209 0.000 2.912 567 R HA 0.582 4.958 4.340 0.060 0.000 0.262 567 R C -2.651 173.027 176.300 -1.037 0.000 1.057 567 R CA -2.180 53.535 56.100 -0.642 0.000 0.981 567 R CB 1.569 31.375 30.300 -0.822 0.000 1.201 567 R HN 0.311 nan 8.270 nan 0.000 0.484 568 P HA -0.076 nan 4.420 nan 0.000 0.267 568 P C -0.183 176.857 177.300 -0.433 0.000 1.201 568 P CA 0.370 62.700 63.100 -1.283 0.000 0.775 568 P CB 0.537 31.674 31.700 -0.939 0.000 0.854 569 D N 2.115 122.356 120.400 -0.265 0.000 2.149 569 D HA -0.202 4.474 4.640 0.060 0.000 0.198 569 D C 1.803 178.164 176.300 0.103 0.000 0.990 569 D CA 1.808 55.787 54.000 -0.035 0.000 0.839 569 D CB -0.325 40.467 40.800 -0.015 0.000 0.948 569 D HN 0.336 nan 8.370 nan 0.000 0.460 570 A N 0.008 122.930 122.820 0.170 0.000 1.978 570 A HA -0.178 4.178 4.320 0.060 0.000 0.220 570 A C 2.202 180.044 177.584 0.430 0.000 1.170 570 A CA 0.996 53.199 52.037 0.275 0.000 0.636 570 A CB -1.273 17.905 19.000 0.297 0.000 0.810 570 A HN 0.529 nan 8.150 nan 0.000 0.448 571 W N 0.938 122.283 121.300 0.075 0.000 2.342 571 W HA -0.238 4.457 4.660 0.058 0.000 0.297 571 W C 2.785 179.413 176.519 0.181 0.000 1.213 571 W CA 1.678 59.099 57.345 0.127 0.000 1.251 571 W CB -0.343 29.109 29.460 -0.013 0.000 1.136 571 W HN 0.607 nan 8.180 nan 0.000 0.526 572 S N -0.394 115.498 115.700 0.318 0.000 2.447 572 S HA -0.175 4.331 4.470 0.060 0.000 0.233 572 S C 1.589 176.262 174.600 0.122 0.000 1.006 572 S CA 0.948 59.266 58.200 0.196 0.000 0.957 572 S CB -0.479 62.804 63.200 0.137 0.000 0.773 572 S HN 0.045 nan 8.310 nan 0.000 0.507 573 M N 0.288 119.938 119.600 0.084 0.000 2.476 573 M HA 0.214 4.730 4.480 0.060 0.000 0.262 573 M C 0.593 176.728 176.300 -0.275 0.000 1.079 573 M CA 0.763 55.990 55.300 -0.120 0.000 1.104 573 M CB -1.258 31.203 32.600 -0.230 0.000 1.409 573 M HN 0.367 nan 8.290 nan 0.000 0.467 574 F N 0.138 120.072 119.950 -0.026 0.000 2.693 574 F HA 0.459 5.024 4.527 0.064 0.000 0.303 574 F C 1.091 176.886 175.800 -0.009 0.000 1.097 574 F CA -0.118 57.852 58.000 -0.050 0.000 1.330 574 F CB 0.282 39.202 39.000 -0.134 0.000 1.067 574 F HN 0.174 nan 8.300 nan 0.000 0.565 575 G N -0.139 108.747 108.800 0.142 0.000 2.326 575 G HA2 0.218 4.214 3.960 0.060 0.000 0.299 575 G HA3 0.218 4.214 3.960 0.060 0.000 0.299 575 G C 0.141 175.114 174.900 0.122 0.000 1.643 575 G CA -0.226 44.943 45.100 0.116 0.000 0.916 575 G HN 0.052 nan 8.290 nan 0.000 0.700 576 T N -1.201 113.409 114.554 0.092 0.000 2.955 576 T HA 0.188 4.574 4.350 0.060 0.000 0.251 576 T C 1.873 176.624 174.700 0.085 0.000 1.002 576 T CA 1.238 63.394 62.100 0.093 0.000 0.970 576 T CB 0.306 69.219 68.868 0.074 0.000 1.091 576 T HN 0.590 nan 8.240 nan 0.000 0.495 577 K N 2.485 122.929 120.400 0.073 0.000 2.076 577 K HA 0.039 4.396 4.320 0.060 0.000 0.204 577 K C 0.231 176.875 176.600 0.074 0.000 1.051 577 K CA 1.138 57.464 56.287 0.065 0.000 0.949 577 K CB -0.228 32.303 32.500 0.051 0.000 0.726 577 K HN 0.378 nan 8.250 nan 0.000 0.443 578 D N 0.178 120.628 120.400 0.084 0.000 2.438 578 D HA 0.140 4.817 4.640 0.060 0.000 0.257 578 D C 0.561 176.937 176.300 0.126 0.000 1.148 578 D CA -0.203 53.853 54.000 0.093 0.000 0.902 578 D CB 0.483 41.329 40.800 0.078 0.000 1.062 578 D HN 0.127 nan 8.370 nan 0.000 0.518 579 L N 2.123 123.432 121.223 0.143 0.000 2.131 579 L HA -0.054 4.323 4.340 0.060 0.000 0.210 579 L C 2.192 179.192 176.870 0.215 0.000 1.092 579 L CA 0.907 55.858 54.840 0.186 0.000 0.759 579 L CB -0.181 41.991 42.059 0.188 0.000 0.903 579 L HN 0.535 nan 8.230 nan 0.000 0.435 580 E N 0.648 120.969 120.200 0.202 0.000 2.047 580 E HA -0.176 4.211 4.350 0.060 0.000 0.191 580 E C 2.226 179.012 176.600 0.310 0.000 0.987 580 E CA 1.213 57.766 56.400 0.255 0.000 0.799 580 E CB -0.174 29.655 29.700 0.215 0.000 0.752 580 E HN 0.400 nan 8.360 nan 0.000 0.449 581 G N 0.713 109.637 108.800 0.207 0.000 2.440 581 G HA2 -0.280 3.716 3.960 0.060 0.000 0.218 581 G HA3 -0.280 3.716 3.960 0.060 0.000 0.218 581 G C 1.672 176.674 174.900 0.170 0.000 1.154 581 G CA 1.017 46.219 45.100 0.170 0.000 0.767 581 G HN 0.428 nan 8.290 nan 0.000 0.552 582 A N 0.853 123.767 122.820 0.156 0.000 1.933 582 A HA -0.091 4.265 4.320 0.060 0.000 0.218 582 A C 2.086 179.652 177.584 -0.030 0.000 1.175 582 A CA 2.241 54.350 52.037 0.120 0.000 0.628 582 A CB -0.540 18.573 19.000 0.187 0.000 0.814 582 A HN 0.371 nan 8.150 nan 0.000 0.444 583 D N -1.498 118.964 120.400 0.104 0.000 2.097 583 D HA -0.179 4.497 4.640 0.060 0.000 0.195 583 D C 1.653 177.864 176.300 -0.148 0.000 0.989 583 D CA 1.512 55.559 54.000 0.077 0.000 0.827 583 D CB -0.322 40.599 40.800 0.200 0.000 0.966 583 D HN 0.540 nan 8.370 nan 0.000 0.456 584 Y N 0.600 120.858 120.300 -0.069 0.000 2.181 584 Y HA -0.032 4.552 4.550 0.056 0.000 0.288 584 Y C 2.727 178.495 175.900 -0.221 0.000 1.146 584 Y CA 1.342 59.383 58.100 -0.100 0.000 1.164 584 Y CB -0.119 38.313 38.460 -0.047 0.000 0.982 584 Y HN -0.077 nan 8.280 nan 0.000 0.515 585 R N -0.440 119.997 120.500 -0.105 0.000 2.081 585 R HA -0.146 4.230 4.340 0.060 0.000 0.235 585 R C 2.482 178.285 176.300 -0.828 0.000 1.131 585 R CA 1.149 57.086 56.100 -0.272 0.000 0.960 585 R CB -0.599 29.667 30.300 -0.057 0.000 0.856 585 R HN 0.324 nan 8.270 nan 0.000 0.436 586 A N 0.486 122.557 122.820 -1.249 0.000 1.898 586 A HA -0.145 4.211 4.320 0.060 0.000 0.216 586 A C 2.357 179.247 177.584 -1.157 0.000 1.181 586 A CA 1.205 52.123 52.037 -1.865 0.000 0.620 586 A CB -0.670 16.844 19.000 -2.476 0.000 0.819 586 A HN 0.425 nan 8.150 nan 0.000 0.442 587 C N -0.839 118.029 119.300 -0.719 0.000 2.435 587 C HA -0.007 4.489 4.460 0.060 0.000 0.279 587 C C 2.679 177.546 174.990 -0.206 0.000 1.321 587 C CA 1.454 60.288 59.018 -0.307 0.000 1.752 587 C CB -0.725 26.945 27.740 -0.118 0.000 1.959 587 C HN 0.703 nan 8.230 nan 0.000 0.500 588 K N 1.478 121.743 120.400 -0.225 0.000 2.007 588 K HA -0.053 4.303 4.320 0.060 0.000 0.206 588 K C 2.084 178.604 176.600 -0.133 0.000 1.047 588 K CA 1.608 57.824 56.287 -0.118 0.000 0.937 588 K CB -0.168 32.287 32.500 -0.075 0.000 0.718 588 K HN 0.174 nan 8.250 nan 0.000 0.438 589 K N 0.489 120.760 120.400 -0.215 0.000 2.062 589 K HA 0.055 4.411 4.320 0.060 0.000 0.205 589 K C 1.151 177.680 176.600 -0.119 0.000 1.051 589 K CA 0.759 56.969 56.287 -0.129 0.000 0.941 589 K CB -0.497 31.968 32.500 -0.059 0.000 0.719 589 K HN 0.182 nan 8.250 nan 0.000 0.440 590 L N 0.000 121.088 121.223 -0.225 0.000 2.949 590 L HA 0.000 4.376 4.340 0.060 0.000 0.249 590 L CA 0.000 54.756 54.840 -0.140 0.000 0.813 590 L CB 0.000 41.935 42.059 -0.207 0.000 0.961 590 L HN 0.000 nan 8.230 nan 0.000 0.502